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 3h8u_1_A DATA FIRST_RESID 3 DATA SEQUENCE VNXRAETESR IFSVDEYVRP SNGEPIRSVV LETNDSVVVV WHAHPGQEIA DATA SEQUENCE SHVHPHGQDT WTVISGEAEY HQGNGIVTHL KAGDIAIAKP GQVHGAXNSG DATA SEQUENCE PEPFIFVSVV APGNAGFALA EK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.080 176.094 -0.023 0.000 1.182 3 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 7 A N 0.830 123.641 122.820 -0.016 0.000 2.521 7 A HA -0.046 4.270 4.320 -0.007 0.000 0.237 7 A C 1.022 178.604 177.584 -0.003 0.000 1.087 7 A CA 0.566 52.599 52.037 -0.007 0.000 0.777 7 A CB 0.123 19.122 19.000 -0.003 0.000 1.035 7 A HN 0.923 nan 8.150 nan 0.000 0.510 8 E N -0.440 119.766 120.200 0.009 0.000 2.153 8 E HA -0.182 4.164 4.350 -0.007 0.000 0.194 8 E C 2.122 178.740 176.600 0.031 0.000 0.988 8 E CA 1.943 58.359 56.400 0.026 0.000 0.811 8 E CB -0.199 29.524 29.700 0.038 0.000 0.746 8 E HN 0.973 nan 8.360 nan 0.000 0.466 9 T N -0.455 114.112 114.554 0.022 0.000 2.635 9 T HA -0.181 4.165 4.350 -0.007 0.000 0.267 9 T C 1.460 176.170 174.700 0.017 0.000 1.040 9 T CA 1.284 63.397 62.100 0.022 0.000 1.156 9 T CB -0.200 68.677 68.868 0.014 0.000 0.863 9 T HN 0.042 nan 8.240 nan 0.000 0.430 10 E N 1.238 121.438 120.200 0.001 0.000 2.465 10 E HA 0.227 4.573 4.350 -0.007 0.000 0.191 10 E C 0.407 176.981 176.600 -0.043 0.000 1.053 10 E CA -0.047 56.344 56.400 -0.014 0.000 0.869 10 E CB 0.270 29.960 29.700 -0.016 0.000 0.977 10 E HN 0.430 nan 8.360 nan 0.000 0.483 11 S N 0.911 116.579 115.700 -0.052 0.000 2.681 11 S HA 0.221 4.687 4.470 -0.007 0.000 0.313 11 S C 0.769 175.235 174.600 -0.223 0.000 1.137 11 S CA -0.247 57.870 58.200 -0.139 0.000 1.045 11 S CB -0.099 63.031 63.200 -0.117 0.000 1.208 11 S HN 0.127 nan 8.310 nan 0.000 0.523 12 R N 3.383 123.730 120.500 -0.256 0.000 2.531 12 R HA 0.403 4.739 4.340 -0.007 0.000 0.316 12 R C -0.379 175.810 176.300 -0.184 0.000 0.955 12 R CA 0.054 56.080 56.100 -0.122 0.000 1.120 12 R CB 0.645 30.941 30.300 -0.007 0.000 1.361 12 R HN 0.468 nan 8.270 nan 0.000 0.534 13 I N 1.044 121.342 120.570 -0.452 0.000 2.465 13 I HA 0.383 4.549 4.170 -0.007 0.000 0.291 13 I C -1.114 174.678 176.117 -0.541 0.000 1.014 13 I CA -0.789 60.351 61.300 -0.267 0.000 1.093 13 I CB 1.604 39.520 38.000 -0.139 0.000 1.267 13 I HN -0.179 nan 8.210 nan 0.000 0.431 14 F N 3.408 123.342 119.950 -0.026 0.000 2.539 14 F HA 0.291 4.814 4.527 -0.006 0.000 0.318 14 F C 0.447 176.250 175.800 0.005 0.000 1.135 14 F CA -0.814 57.175 58.000 -0.017 0.000 0.915 14 F CB 2.026 40.901 39.000 -0.208 0.000 1.176 14 F HN 0.271 nan 8.300 nan 0.000 0.440 15 S N 2.463 118.302 115.700 0.231 0.000 2.448 15 S HA 0.242 4.708 4.470 -0.007 0.000 0.279 15 S C 1.109 175.833 174.600 0.207 0.000 1.195 15 S CA -0.544 57.753 58.200 0.163 0.000 1.051 15 S CB 0.669 63.939 63.200 0.117 0.000 0.948 15 S HN 0.522 nan 8.310 nan 0.000 0.493 16 V N 4.795 124.777 119.914 0.113 0.000 2.278 16 V HA -0.244 3.872 4.120 -0.007 0.000 0.251 16 V C 2.479 178.635 176.094 0.103 0.000 1.062 16 V CA 2.517 64.866 62.300 0.082 0.000 1.038 16 V CB -0.907 30.926 31.823 0.016 0.000 0.646 16 V HN 1.018 nan 8.190 nan 0.000 0.447 17 D N 0.183 120.627 120.400 0.073 0.000 2.182 17 D HA -0.257 4.379 4.640 -0.007 0.000 0.201 17 D C 1.764 178.079 176.300 0.025 0.000 0.986 17 D CA 1.686 55.712 54.000 0.043 0.000 0.847 17 D CB -0.529 40.289 40.800 0.030 0.000 0.942 17 D HN 0.602 nan 8.370 nan 0.000 0.467 18 E N -1.332 118.903 120.200 0.058 0.000 2.347 18 E HA -0.095 4.251 4.350 -0.007 0.000 0.196 18 E C 0.918 177.385 176.600 -0.221 0.000 1.008 18 E CA 0.473 56.838 56.400 -0.058 0.000 0.852 18 E CB -0.081 29.591 29.700 -0.047 0.000 0.783 18 E HN 0.453 nan 8.360 nan 0.000 0.505 19 Y N -0.395 119.871 120.300 -0.056 0.000 2.444 19 Y HA 0.117 4.663 4.550 -0.007 0.000 0.249 19 Y C 0.642 176.456 175.900 -0.143 0.000 1.134 19 Y CA -0.269 57.771 58.100 -0.100 0.000 1.261 19 Y CB 0.846 39.239 38.460 -0.113 0.000 1.143 19 Y HN -0.242 nan 8.280 nan 0.000 0.523 20 V N 3.248 123.155 119.914 -0.012 0.000 2.540 20 V HA -0.011 4.105 4.120 -0.007 0.000 0.297 20 V C 0.213 176.217 176.094 -0.151 0.000 1.024 20 V CA 0.304 62.556 62.300 -0.080 0.000 1.105 20 V CB 0.294 32.093 31.823 -0.040 0.000 0.938 20 V HN 0.174 nan 8.190 nan 0.000 0.482 21 R N 5.083 125.467 120.500 -0.193 0.000 2.494 21 R HA 0.345 4.681 4.340 -0.007 0.000 0.284 21 R C -2.766 173.373 176.300 -0.269 0.000 1.525 21 R CA -2.035 53.945 56.100 -0.200 0.000 1.460 21 R CB 1.063 31.269 30.300 -0.157 0.000 1.134 21 R HN 0.449 nan 8.270 nan 0.000 0.592 22 P HA 0.083 nan 4.420 nan 0.000 0.268 22 P C -0.323 176.894 177.300 -0.138 0.000 1.205 22 P CA 0.161 62.916 63.100 -0.576 0.000 0.771 22 P CB 0.932 32.293 31.700 -0.565 0.000 0.858 23 S N 1.629 117.339 115.700 0.017 0.000 2.536 23 S HA 0.309 4.775 4.470 -0.007 0.000 0.271 23 S C 0.484 175.225 174.600 0.235 0.000 1.134 23 S CA -0.669 57.597 58.200 0.111 0.000 0.897 23 S CB 0.600 63.841 63.200 0.067 0.000 1.094 23 S HN 0.202 nan 8.310 nan 0.000 0.473 24 N N 2.041 120.842 118.700 0.168 0.000 2.461 24 N HA 0.174 4.910 4.740 -0.007 0.000 0.188 24 N C 0.708 176.284 175.510 0.110 0.000 1.134 24 N CA 0.592 53.724 53.050 0.137 0.000 0.878 24 N CB 0.312 38.831 38.487 0.053 0.000 0.972 24 N HN 0.663 nan 8.380 nan 0.000 0.456 25 G N -0.349 108.513 108.800 0.103 0.000 2.990 25 G HA2 0.222 4.178 3.960 -0.007 0.000 0.208 25 G HA3 0.222 4.178 3.960 -0.007 0.000 0.208 25 G C -0.348 174.615 174.900 0.105 0.000 1.334 25 G CA -0.411 44.740 45.100 0.086 0.000 1.024 25 G HN -0.058 nan 8.290 nan 0.000 0.574 26 E N 1.159 121.415 120.200 0.092 0.000 2.502 26 E HA 0.066 4.412 4.350 -0.007 0.000 0.261 26 E C -2.061 174.623 176.600 0.139 0.000 0.974 26 E CA -0.800 55.663 56.400 0.106 0.000 0.936 26 E CB 0.172 29.927 29.700 0.092 0.000 0.926 26 E HN 0.042 nan 8.360 nan 0.000 0.459 27 P HA -0.017 nan 4.420 nan 0.000 0.265 27 P C -0.084 177.386 177.300 0.283 0.000 1.187 27 P CA 0.451 63.702 63.100 0.252 0.000 0.766 27 P CB 0.367 32.263 31.700 0.326 0.000 0.820 28 I N 2.686 123.338 120.570 0.137 0.000 2.395 28 I HA 0.212 4.378 4.170 -0.007 0.000 0.289 28 I C 1.312 177.215 176.117 -0.356 0.000 1.023 28 I CA -0.471 60.809 61.300 -0.033 0.000 1.350 28 I CB 0.657 38.606 38.000 -0.086 0.000 1.409 28 I HN 0.195 nan 8.210 nan 0.000 0.507 29 R N 4.999 125.211 120.500 -0.480 0.000 2.441 29 R HA 0.121 4.457 4.340 -0.007 0.000 0.300 29 R C -0.269 175.651 176.300 -0.633 0.000 1.284 29 R CA 0.005 55.499 56.100 -1.010 0.000 1.069 29 R CB 0.366 30.365 30.300 -0.503 0.000 1.087 29 R HN 0.629 nan 8.270 nan 0.000 0.519 30 S N 4.260 119.548 115.700 -0.686 0.000 2.409 30 S HA 0.169 4.635 4.470 -0.007 0.000 0.308 30 S C -0.084 174.328 174.600 -0.314 0.000 1.080 30 S CA -0.668 57.316 58.200 -0.360 0.000 1.081 30 S CB 0.490 63.541 63.200 -0.249 0.000 1.009 30 S HN 0.372 nan 8.310 nan 0.000 0.502 31 V N 6.871 126.658 119.914 -0.211 0.000 2.508 31 V HA 0.115 4.231 4.120 -0.007 0.000 0.281 31 V C 1.239 177.228 176.094 -0.176 0.000 1.041 31 V CA -0.080 62.100 62.300 -0.200 0.000 1.016 31 V CB 1.254 32.996 31.823 -0.135 0.000 0.984 31 V HN 0.817 nan 8.190 nan 0.000 0.478 32 V N 5.132 124.809 119.914 -0.395 0.000 2.374 32 V HA 0.227 4.343 4.120 -0.007 0.000 0.241 32 V C 0.238 175.971 176.094 -0.602 0.000 1.034 32 V CA 0.898 62.750 62.300 -0.747 0.000 1.037 32 V CB 0.141 31.363 31.823 -1.001 0.000 0.682 32 V HN 0.624 nan 8.190 nan 0.000 0.463 33 L N -0.045 120.899 121.223 -0.465 0.000 2.565 33 L HA 0.488 4.824 4.340 -0.007 0.000 0.261 33 L C -1.439 175.317 176.870 -0.190 0.000 0.932 33 L CA -0.208 54.437 54.840 -0.324 0.000 0.878 33 L CB 2.273 44.069 42.059 -0.438 0.000 1.333 33 L HN 0.159 nan 8.230 nan 0.000 0.409 34 E N 2.416 122.553 120.200 -0.106 0.000 2.165 34 E HA 0.711 5.057 4.350 -0.007 0.000 0.266 34 E C -0.885 175.695 176.600 -0.034 0.000 0.889 34 E CA -0.533 55.833 56.400 -0.057 0.000 0.756 34 E CB 1.838 31.520 29.700 -0.030 0.000 1.131 34 E HN 0.665 nan 8.360 nan 0.000 0.411 35 T N -0.566 113.974 114.554 -0.023 0.000 2.838 35 T HA 0.269 4.615 4.350 -0.007 0.000 0.292 35 T C 0.621 175.322 174.700 0.002 0.000 1.113 35 T CA -0.848 61.246 62.100 -0.009 0.000 1.008 35 T CB 1.076 69.937 68.868 -0.011 0.000 1.259 35 T HN 0.143 nan 8.240 nan 0.000 0.520 36 N N 0.805 119.509 118.700 0.007 0.000 2.223 36 N HA -0.081 4.655 4.740 -0.007 0.000 0.185 36 N C 1.038 176.555 175.510 0.012 0.000 1.016 36 N CA 1.266 54.323 53.050 0.012 0.000 0.863 36 N CB -0.297 38.197 38.487 0.011 0.000 0.983 36 N HN 0.599 nan 8.380 nan 0.000 0.429 37 D N -0.449 119.955 120.400 0.006 0.000 2.271 37 D HA 0.104 4.740 4.640 -0.007 0.000 0.206 37 D C 0.044 176.346 176.300 0.003 0.000 0.967 37 D CA 0.683 54.686 54.000 0.005 0.000 0.867 37 D CB 0.476 41.278 40.800 0.003 0.000 0.960 37 D HN -0.000 nan 8.370 nan 0.000 0.509 38 S N -0.863 114.835 115.700 -0.003 0.000 2.567 38 S HA 0.337 4.802 4.470 -0.007 0.000 0.270 38 S C -1.401 173.189 174.600 -0.016 0.000 1.152 38 S CA -0.733 57.464 58.200 -0.006 0.000 0.835 38 S CB 2.919 66.111 63.200 -0.014 0.000 1.115 38 S HN -0.082 nan 8.310 nan 0.000 0.459 39 V N 2.314 122.224 119.914 -0.008 0.000 2.487 39 V HA 0.748 4.863 4.120 -0.007 0.000 0.298 39 V C -1.226 174.843 176.094 -0.041 0.000 1.028 39 V CA -0.359 61.925 62.300 -0.026 0.000 0.860 39 V CB 1.480 33.309 31.823 0.011 0.000 0.991 39 V HN 0.706 nan 8.190 nan 0.000 0.427 40 V N 7.224 127.066 119.914 -0.119 0.000 2.384 40 V HA 0.614 4.730 4.120 -0.007 0.000 0.287 40 V C -0.361 175.590 176.094 -0.237 0.000 1.020 40 V CA -0.415 61.788 62.300 -0.162 0.000 0.850 40 V CB 1.718 33.394 31.823 -0.245 0.000 0.987 40 V HN 0.663 nan 8.190 nan 0.000 0.436 41 V N 5.169 124.950 119.914 -0.222 0.000 2.789 41 V HA 0.496 4.612 4.120 -0.007 0.000 0.311 41 V C -0.408 175.405 176.094 -0.467 0.000 1.073 41 V CA -0.734 61.334 62.300 -0.387 0.000 0.921 41 V CB 2.490 34.053 31.823 -0.433 0.000 1.009 41 V HN 0.554 nan 8.190 nan 0.000 0.426 42 V N 3.347 122.933 119.914 -0.546 0.000 2.370 42 V HA 0.415 4.531 4.120 -0.007 0.000 0.279 42 V C -0.867 174.806 176.094 -0.702 0.000 1.029 42 V CA -0.430 61.573 62.300 -0.494 0.000 0.870 42 V CB 1.211 32.872 31.823 -0.270 0.000 0.984 42 V HN 0.876 nan 8.190 nan 0.000 0.451 43 W N 3.909 124.743 121.300 -0.777 0.000 2.551 43 W HA 0.578 5.233 4.660 -0.009 0.000 0.330 43 W C 0.034 176.194 176.519 -0.598 0.000 1.063 43 W CA -0.389 56.469 57.345 -0.813 0.000 1.222 43 W CB 1.051 29.617 29.460 -1.490 0.000 1.349 43 W HN 0.519 nan 8.180 nan 0.000 0.536 44 H N 1.494 120.488 119.070 -0.126 0.000 2.759 44 H HA 0.714 5.266 4.556 -0.007 0.000 0.354 44 H C -1.555 173.764 175.328 -0.015 0.000 1.074 44 H CA -0.621 55.356 56.048 -0.119 0.000 1.226 44 H CB 1.555 31.225 29.762 -0.154 0.000 1.648 44 H HN 0.574 nan 8.280 nan 0.000 0.529 45 A N 5.639 128.338 122.820 -0.203 0.000 2.374 45 A HA 0.412 4.728 4.320 -0.007 0.000 0.305 45 A C -0.781 176.712 177.584 -0.152 0.000 1.053 45 A CA -0.736 51.304 52.037 0.005 0.000 0.726 45 A CB 0.991 20.141 19.000 0.249 0.000 1.229 45 A HN 0.816 nan 8.150 nan 0.000 0.431 46 H N 1.248 120.380 119.070 0.103 0.000 2.679 46 H HA 0.190 4.742 4.556 -0.007 0.000 0.369 46 H C -2.280 173.099 175.328 0.084 0.000 1.178 46 H CA -1.147 54.964 56.048 0.105 0.000 1.419 46 H CB 0.220 30.071 29.762 0.149 0.000 1.458 46 H HN 0.355 nan 8.280 nan 0.000 0.605 47 P HA -0.077 nan 4.420 nan 0.000 0.260 47 P C 0.904 178.269 177.300 0.109 0.000 1.172 47 P CA 1.795 64.971 63.100 0.126 0.000 0.760 47 P CB 0.180 31.939 31.700 0.099 0.000 0.773 48 G N 1.768 110.614 108.800 0.076 0.000 2.225 48 G HA2 -0.285 3.670 3.960 -0.007 0.000 0.254 48 G HA3 -0.285 3.670 3.960 -0.007 0.000 0.254 48 G C 0.263 175.207 174.900 0.074 0.000 0.988 48 G CA -0.056 45.079 45.100 0.059 0.000 0.625 48 G HN 0.639 nan 8.290 nan 0.000 0.527 49 Q N 0.863 120.731 119.800 0.114 0.000 2.259 49 Q HA 0.569 4.905 4.340 -0.007 0.000 0.246 49 Q C -0.282 175.786 176.000 0.113 0.000 0.920 49 Q CA -0.225 55.654 55.803 0.127 0.000 0.895 49 Q CB 0.541 29.389 28.738 0.183 0.000 1.220 49 Q HN 0.545 nan 8.270 nan 0.000 0.439 50 E N 2.544 122.800 120.200 0.094 0.000 2.212 50 E HA 0.343 4.689 4.350 -0.007 0.000 0.268 50 E C -0.825 175.815 176.600 0.067 0.000 0.902 50 E CA -0.840 55.607 56.400 0.078 0.000 0.779 50 E CB 1.469 31.195 29.700 0.043 0.000 1.172 50 E HN 0.509 nan 8.360 nan 0.000 0.409 51 I N 2.513 123.125 120.570 0.069 0.000 2.301 51 I HA 0.186 4.351 4.170 -0.007 0.000 0.292 51 I C 0.555 176.674 176.117 0.003 0.000 1.046 51 I CA -0.384 60.895 61.300 -0.036 0.000 1.282 51 I CB 0.177 38.174 38.000 -0.005 0.000 1.409 51 I HN 0.536 nan 8.210 nan 0.000 0.484 52 A N 5.507 128.302 122.820 -0.043 0.000 2.531 52 A HA 0.198 4.514 4.320 -0.007 0.000 0.236 52 A C 0.738 178.375 177.584 0.088 0.000 1.062 52 A CA 0.022 52.063 52.037 0.007 0.000 0.760 52 A CB 0.015 19.006 19.000 -0.014 0.000 0.995 52 A HN 0.723 nan 8.150 nan 0.000 0.501 53 S N 2.573 118.326 115.700 0.089 0.000 2.549 53 S HA 0.466 4.932 4.470 -0.007 0.000 0.283 53 S C 0.079 174.734 174.600 0.092 0.000 1.320 53 S CA -0.076 58.160 58.200 0.061 0.000 1.058 53 S CB -0.056 63.221 63.200 0.128 0.000 0.882 53 S HN 0.931 nan 8.310 nan 0.000 0.498 54 H N -0.970 117.964 119.070 -0.226 0.000 2.981 54 H HA 0.664 5.215 4.556 -0.008 0.000 0.327 54 H C -1.387 173.847 175.328 -0.157 0.000 1.342 54 H CA -1.062 54.889 56.048 -0.162 0.000 1.123 54 H CB 0.685 30.333 29.762 -0.190 0.000 1.851 54 H HN 0.473 nan 8.280 nan 0.000 0.531 55 V N -0.879 119.036 119.914 0.001 0.000 2.709 55 V HA 0.531 4.647 4.120 -0.007 0.000 0.308 55 V C -1.233 174.880 176.094 0.032 0.000 1.062 55 V CA -0.784 61.522 62.300 0.010 0.000 0.901 55 V CB 1.645 33.476 31.823 0.014 0.000 1.003 55 V HN 0.878 nan 8.190 nan 0.000 0.425 56 H N 4.989 124.190 119.070 0.218 0.000 2.597 56 H HA 0.457 5.008 4.556 -0.008 0.000 0.303 56 H C -2.135 173.218 175.328 0.042 0.000 1.057 56 H CA -1.662 54.506 56.048 0.201 0.000 1.261 56 H CB 1.833 31.728 29.762 0.222 0.000 1.397 56 H HN 0.473 nan 8.280 nan 0.000 0.461 57 P HA -0.142 nan 4.420 nan 0.000 0.219 57 P C -0.105 176.918 177.300 -0.462 0.000 1.146 57 P CA 1.471 64.410 63.100 -0.268 0.000 0.808 57 P CB 0.296 31.761 31.700 -0.393 0.000 0.779 58 H N -2.374 116.775 119.070 0.131 0.000 2.750 58 H HA 0.530 5.089 4.556 0.006 0.000 0.239 58 H C 0.345 175.724 175.328 0.085 0.000 1.210 58 H CA -0.561 55.541 56.048 0.090 0.000 0.936 58 H CB 0.557 30.362 29.762 0.073 0.000 2.074 58 H HN 0.022 nan 8.280 nan 0.000 0.622 59 G N 0.020 108.918 108.800 0.163 0.000 2.704 59 G HA2 0.327 4.283 3.960 -0.007 0.000 0.293 59 G HA3 0.327 4.283 3.960 -0.007 0.000 0.293 59 G C -1.701 173.199 174.900 0.000 0.000 1.421 59 G CA -0.786 44.349 45.100 0.058 0.000 0.870 59 G HN 0.188 nan 8.290 nan 0.000 0.492 60 Q N 0.275 120.045 119.800 -0.050 0.000 2.256 60 Q HA 0.465 4.801 4.340 -0.007 0.000 0.257 60 Q C -1.517 174.421 176.000 -0.104 0.000 0.936 60 Q CA -0.652 55.107 55.803 -0.074 0.000 0.903 60 Q CB 1.804 30.513 28.738 -0.048 0.000 1.263 60 Q HN 0.393 nan 8.270 nan 0.000 0.440 61 D N 2.485 122.813 120.400 -0.120 0.000 2.440 61 D HA 0.286 4.922 4.640 -0.007 0.000 0.239 61 D C -1.394 174.898 176.300 -0.015 0.000 1.084 61 D CA -0.215 53.786 54.000 0.002 0.000 0.843 61 D CB 1.417 42.314 40.800 0.161 0.000 1.097 61 D HN 0.426 nan 8.370 nan 0.000 0.531 62 T N 4.256 118.887 114.554 0.127 0.000 2.756 62 T HA 0.316 4.662 4.350 -0.007 0.000 0.290 62 T C -0.526 174.406 174.700 0.387 0.000 0.985 62 T CA -0.609 61.564 62.100 0.123 0.000 0.955 62 T CB 0.410 69.320 68.868 0.070 0.000 0.930 62 T HN 0.203 nan 8.240 nan 0.000 0.451 63 W N 2.182 123.504 121.300 0.038 0.000 2.433 63 W HA 0.497 5.152 4.660 -0.008 0.000 0.315 63 W C 0.166 176.708 176.519 0.039 0.000 1.087 63 W CA -1.058 56.346 57.345 0.099 0.000 1.205 63 W CB 0.625 30.041 29.460 -0.075 0.000 1.288 63 W HN 0.361 nan 8.180 nan 0.000 0.504 64 T N 2.732 117.472 114.554 0.311 0.000 2.791 64 T HA 0.372 4.718 4.350 -0.007 0.000 0.288 64 T C -0.400 174.405 174.700 0.175 0.000 0.999 64 T CA -0.527 61.679 62.100 0.176 0.000 0.952 64 T CB 1.195 70.130 68.868 0.112 0.000 0.938 64 T HN 0.021 nan 8.240 nan 0.000 0.444 65 V N 5.813 125.811 119.914 0.140 0.000 2.432 65 V HA 0.156 4.272 4.120 -0.007 0.000 0.271 65 V C 1.041 177.186 176.094 0.085 0.000 1.046 65 V CA -0.379 61.999 62.300 0.130 0.000 0.945 65 V CB 0.521 32.454 31.823 0.184 0.000 0.992 65 V HN 0.806 nan 8.190 nan 0.000 0.471 66 I N 2.955 123.557 120.570 0.054 0.000 2.400 66 I HA 0.064 4.229 4.170 -0.007 0.000 0.248 66 I C 1.108 177.254 176.117 0.050 0.000 1.109 66 I CA 1.239 62.562 61.300 0.037 0.000 1.425 66 I CB -0.080 37.925 38.000 0.008 0.000 1.094 66 I HN 0.695 nan 8.210 nan 0.000 0.425 67 S N -0.481 115.254 115.700 0.059 0.000 2.536 67 S HA 0.629 5.094 4.470 -0.007 0.000 0.271 67 S C -0.231 174.473 174.600 0.174 0.000 1.134 67 S CA 0.247 58.499 58.200 0.087 0.000 0.897 67 S CB 1.557 64.790 63.200 0.056 0.000 1.094 67 S HN 0.784 nan 8.310 nan 0.000 0.473 68 G N 3.033 111.939 108.800 0.177 0.000 2.698 68 G HA2 -0.021 3.935 3.960 -0.007 0.000 0.225 68 G HA3 -0.021 3.935 3.960 -0.007 0.000 0.225 68 G C -1.155 173.887 174.900 0.236 0.000 1.345 68 G CA -0.213 45.020 45.100 0.221 0.000 0.871 68 G HN 0.889 nan 8.290 nan 0.000 0.540 69 E N -0.713 119.577 120.200 0.151 0.000 2.317 69 E HA 0.689 5.035 4.350 -0.007 0.000 0.270 69 E C 0.001 176.450 176.600 -0.253 0.000 0.885 69 E CA -0.361 56.048 56.400 0.014 0.000 0.760 69 E CB 2.131 31.930 29.700 0.165 0.000 1.227 69 E HN 1.452 nan 8.360 nan 0.000 0.434 70 A N 1.884 124.464 122.820 -0.400 0.000 2.587 70 A HA 0.455 4.770 4.320 -0.007 0.000 0.293 70 A C -1.273 176.241 177.584 -0.117 0.000 1.087 70 A CA -0.756 50.970 52.037 -0.518 0.000 0.692 70 A CB 1.362 19.539 19.000 -1.373 0.000 1.291 70 A HN 0.590 nan 8.150 nan 0.000 0.407 71 E N 0.785 120.952 120.200 -0.055 0.000 2.152 71 E HA 0.247 4.593 4.350 -0.007 0.000 0.285 71 E C -1.618 175.031 176.600 0.082 0.000 1.043 71 E CA -0.054 56.376 56.400 0.049 0.000 0.839 71 E CB 0.997 30.705 29.700 0.015 0.000 1.069 71 E HN 0.480 nan 8.360 nan 0.000 0.399 72 Y N 4.011 124.296 120.300 -0.025 0.000 2.425 72 Y HA 0.056 4.602 4.550 -0.008 0.000 0.347 72 Y C -0.347 175.565 175.900 0.020 0.000 0.976 72 Y CA -0.549 57.534 58.100 -0.029 0.000 1.190 72 Y CB 0.234 38.638 38.460 -0.094 0.000 1.136 72 Y HN 0.502 nan 8.280 nan 0.000 0.517 73 H N 6.432 125.277 119.070 -0.375 0.000 2.690 73 H HA 0.139 4.691 4.556 -0.007 0.000 0.314 73 H C -0.082 174.930 175.328 -0.526 0.000 1.069 73 H CA -0.043 55.804 56.048 -0.334 0.000 1.436 73 H CB 1.009 30.639 29.762 -0.220 0.000 1.462 73 H HN 0.864 nan 8.280 nan 0.000 0.511 74 Q N 3.727 123.184 119.800 -0.571 0.000 2.198 74 Q HA 0.220 4.556 4.340 -0.007 0.000 0.209 74 Q C 0.319 175.986 176.000 -0.556 0.000 0.848 74 Q CA 0.123 55.617 55.803 -0.516 0.000 0.974 74 Q CB 1.348 29.952 28.738 -0.224 0.000 1.115 74 Q HN 0.995 nan 8.270 nan 0.000 0.494 75 G N 1.676 109.841 108.800 -1.059 0.000 2.675 75 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.686 75 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.686 75 G C -0.124 174.665 174.900 -0.186 0.000 1.215 75 G CA -0.489 44.227 45.100 -0.640 0.000 0.777 75 G HN 0.290 nan 8.290 nan 0.000 0.638 76 N N -0.790 117.940 118.700 0.050 0.000 2.782 76 N HA -0.202 4.534 4.740 -0.007 0.000 0.251 76 N C 1.693 177.284 175.510 0.136 0.000 1.101 76 N CA 2.812 55.911 53.050 0.083 0.000 0.764 76 N CB -1.166 37.326 38.487 0.008 0.000 1.122 76 N HN 2.705 nan 8.380 nan 0.000 0.561 77 G N -0.159 108.832 108.800 0.318 0.000 2.159 77 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.256 77 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.256 77 G C 0.110 175.084 174.900 0.124 0.000 0.977 77 G CA 0.379 45.551 45.100 0.121 0.000 0.652 77 G HN 0.494 nan 8.290 nan 0.000 0.531 78 I N 1.027 121.695 120.570 0.162 0.000 2.396 78 I HA 0.449 4.615 4.170 -0.007 0.000 0.289 78 I C 0.273 176.460 176.117 0.117 0.000 1.056 78 I CA -0.551 60.796 61.300 0.078 0.000 1.365 78 I CB 1.409 39.411 38.000 0.004 0.000 1.407 78 I HN -0.097 nan 8.210 nan 0.000 0.509 79 V N 5.160 125.120 119.914 0.077 0.000 2.638 79 V HA 0.515 4.631 4.120 -0.007 0.000 0.306 79 V C 0.057 176.197 176.094 0.077 0.000 1.052 79 V CA -0.512 61.836 62.300 0.079 0.000 0.885 79 V CB 2.162 34.016 31.823 0.051 0.000 0.999 79 V HN 0.873 nan 8.190 nan 0.000 0.424 80 T N 0.259 114.883 114.554 0.117 0.000 2.926 80 T HA 0.657 5.003 4.350 -0.007 0.000 0.289 80 T C -0.869 173.930 174.700 0.165 0.000 1.054 80 T CA -0.716 61.459 62.100 0.125 0.000 1.015 80 T CB 1.913 70.851 68.868 0.116 0.000 1.167 80 T HN 0.692 nan 8.240 nan 0.000 0.526 81 H N 0.109 119.190 119.070 0.018 0.000 2.488 81 H HA 0.650 5.202 4.556 -0.007 0.000 0.322 81 H C -1.136 174.180 175.328 -0.020 0.000 1.078 81 H CA -1.191 54.854 56.048 -0.005 0.000 1.260 81 H CB 0.481 30.235 29.762 -0.012 0.000 1.425 81 H HN 0.586 nan 8.280 nan 0.000 0.471 82 L N 5.902 126.855 121.223 -0.449 0.000 2.317 82 L HA 0.437 4.773 4.340 -0.007 0.000 0.281 82 L C -0.322 176.246 176.870 -0.504 0.000 1.024 82 L CA -0.703 53.912 54.840 -0.376 0.000 0.810 82 L CB 1.268 43.237 42.059 -0.150 0.000 1.240 82 L HN 0.736 nan 8.230 nan 0.000 0.427 83 K N 2.379 122.611 120.400 -0.280 0.000 2.433 83 K HA 0.793 5.109 4.320 -0.007 0.000 0.252 83 K C -0.764 175.847 176.600 0.018 0.000 1.015 83 K CA -0.940 55.274 56.287 -0.121 0.000 0.860 83 K CB 1.684 34.112 32.500 -0.119 0.000 1.359 83 K HN 0.455 nan 8.250 nan 0.000 0.452 84 A N 0.196 123.056 122.820 0.068 0.000 2.584 84 A HA 0.361 4.677 4.320 -0.007 0.000 0.239 84 A C 1.255 178.864 177.584 0.043 0.000 1.043 84 A CA 1.160 53.243 52.037 0.076 0.000 0.756 84 A CB -1.375 17.670 19.000 0.074 0.000 0.963 84 A HN 1.450 nan 8.150 nan 0.000 0.511 85 G N 1.983 110.810 108.800 0.044 0.000 2.176 85 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.253 85 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.253 85 G C -0.121 174.787 174.900 0.013 0.000 0.979 85 G CA 0.371 45.487 45.100 0.028 0.000 0.641 85 G HN 0.848 nan 8.290 nan 0.000 0.530 86 D N -0.027 120.378 120.400 0.009 0.000 2.294 86 D HA 0.663 5.299 4.640 -0.007 0.000 0.250 86 D C 0.694 176.989 176.300 -0.009 0.000 1.058 86 D CA -0.117 53.870 54.000 -0.022 0.000 0.950 86 D CB 1.285 42.048 40.800 -0.063 0.000 1.158 86 D HN 0.273 nan 8.370 nan 0.000 0.453 87 I N 0.816 121.359 120.570 -0.044 0.000 2.404 87 I HA 0.520 4.685 4.170 -0.007 0.000 0.293 87 I C -0.205 175.817 176.117 -0.159 0.000 0.992 87 I CA -0.826 60.447 61.300 -0.045 0.000 1.149 87 I CB 1.823 39.802 38.000 -0.034 0.000 1.315 87 I HN 0.247 nan 8.210 nan 0.000 0.446 88 A N 7.576 130.263 122.820 -0.222 0.000 2.331 88 A HA 0.865 5.181 4.320 -0.007 0.000 0.320 88 A C -0.785 176.535 177.584 -0.440 0.000 1.138 88 A CA -0.446 51.258 52.037 -0.556 0.000 0.790 88 A CB 0.810 19.111 19.000 -1.165 0.000 1.206 88 A HN 0.666 nan 8.150 nan 0.000 0.470 89 I N 1.852 122.202 120.570 -0.366 0.000 2.436 89 I HA 0.546 4.712 4.170 -0.007 0.000 0.289 89 I C 0.314 176.266 176.117 -0.274 0.000 1.010 89 I CA -0.458 60.682 61.300 -0.266 0.000 1.098 89 I CB 2.157 40.062 38.000 -0.158 0.000 1.266 89 I HN 0.699 nan 8.210 nan 0.000 0.434 90 A N 6.949 129.533 122.820 -0.392 0.000 2.258 90 A HA 0.572 4.887 4.320 -0.007 0.000 0.316 90 A C -0.234 177.193 177.584 -0.263 0.000 1.279 90 A CA -0.662 51.119 52.037 -0.426 0.000 0.876 90 A CB 0.480 18.877 19.000 -1.004 0.000 1.170 90 A HN 0.697 nan 8.150 nan 0.000 0.520 91 K N 2.238 122.542 120.400 -0.159 0.000 2.120 91 K HA 0.330 4.646 4.320 -0.007 0.000 0.245 91 K C -2.521 174.044 176.600 -0.060 0.000 1.024 91 K CA -1.587 54.646 56.287 -0.090 0.000 0.906 91 K CB 0.140 32.602 32.500 -0.064 0.000 1.051 91 K HN 0.363 nan 8.250 nan 0.000 0.491 92 P HA -0.093 nan 4.420 nan 0.000 0.264 92 P C 0.355 177.642 177.300 -0.021 0.000 1.183 92 P CA 1.060 64.165 63.100 0.008 0.000 0.763 92 P CB 0.311 32.027 31.700 0.026 0.000 0.807 93 G N 1.702 110.489 108.800 -0.021 0.000 2.159 93 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.256 93 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.256 93 G C -0.039 174.834 174.900 -0.044 0.000 0.977 93 G CA -0.294 44.782 45.100 -0.039 0.000 0.652 93 G HN 0.593 nan 8.290 nan 0.000 0.531 94 Q N 0.273 120.043 119.800 -0.050 0.000 2.314 94 Q HA 0.534 4.869 4.340 -0.007 0.000 0.259 94 Q C 0.307 176.269 176.000 -0.063 0.000 0.951 94 Q CA -0.723 55.030 55.803 -0.084 0.000 0.909 94 Q CB 2.452 31.118 28.738 -0.119 0.000 1.236 94 Q HN 0.171 nan 8.270 nan 0.000 0.444 95 V N 4.981 124.827 119.914 -0.113 0.000 2.655 95 V HA 0.057 4.173 4.120 -0.007 0.000 0.300 95 V C 0.115 176.072 176.094 -0.228 0.000 1.044 95 V CA 0.227 62.431 62.300 -0.159 0.000 1.095 95 V CB 0.065 31.745 31.823 -0.238 0.000 0.952 95 V HN 0.749 nan 8.190 nan 0.000 0.485 96 H N 2.473 121.243 119.070 -0.500 0.000 3.038 96 H HA 0.827 5.378 4.556 -0.008 0.000 0.362 96 H C -0.397 174.662 175.328 -0.447 0.000 1.167 96 H CA -0.492 55.158 56.048 -0.663 0.000 1.197 96 H CB 1.920 31.262 29.762 -0.699 0.000 1.840 96 H HN 0.825 nan 8.280 nan 0.000 0.540 97 G N -0.173 108.397 108.800 -0.384 0.000 2.550 97 G HA2 0.738 4.694 3.960 -0.007 0.000 0.293 97 G HA3 0.738 4.694 3.960 -0.007 0.000 0.293 97 G C -1.848 173.101 174.900 0.082 0.000 1.402 97 G CA -0.240 44.843 45.100 -0.029 0.000 0.784 97 G HN 1.005 nan 8.290 nan 0.000 0.482 101 S N 0.886 116.550 115.700 -0.061 0.000 2.558 101 S HA 0.464 4.930 4.470 -0.007 0.000 0.217 101 S C 1.095 175.700 174.600 0.008 0.000 0.975 101 S CA 0.524 58.713 58.200 -0.019 0.000 0.912 101 S CB -0.320 62.867 63.200 -0.021 0.000 0.776 101 S HN 1.352 nan 8.310 nan 0.000 0.526 102 G N 2.313 111.128 108.800 0.025 0.000 2.756 102 G HA2 -0.082 3.874 3.960 -0.007 0.000 0.678 102 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.678 102 G C -2.103 172.830 174.900 0.055 0.000 1.349 102 G CA -0.352 44.777 45.100 0.049 0.000 0.847 102 G HN 0.237 nan 8.290 nan 0.000 0.548 103 P HA 0.140 nan 4.420 nan 0.000 0.230 103 P C 0.609 177.957 177.300 0.080 0.000 1.168 103 P CA 0.762 63.899 63.100 0.062 0.000 0.793 103 P CB 0.296 32.027 31.700 0.052 0.000 0.851 104 E N 1.651 121.904 120.200 0.088 0.000 2.371 104 E HA 0.207 4.552 4.350 -0.007 0.000 0.257 104 E C -2.118 174.546 176.600 0.106 0.000 1.134 104 E CA -2.189 54.270 56.400 0.097 0.000 0.919 104 E CB -0.164 29.593 29.700 0.095 0.000 1.025 104 E HN 0.160 nan 8.360 nan 0.000 0.438 105 P HA -0.117 nan 4.420 nan 0.000 0.265 105 P C -0.860 176.463 177.300 0.038 0.000 1.187 105 P CA 0.483 63.571 63.100 -0.020 0.000 0.766 105 P CB 0.221 31.891 31.700 -0.050 0.000 0.820 106 F N 4.651 124.491 119.950 -0.183 0.000 2.361 106 F HA 0.511 5.033 4.527 -0.007 0.000 0.364 106 F C -0.561 175.212 175.800 -0.046 0.000 1.120 106 F CA -1.127 56.845 58.000 -0.046 0.000 1.102 106 F CB 0.143 39.158 39.000 0.025 0.000 1.183 106 F HN 0.117 nan 8.300 nan 0.000 0.476 107 I N 8.318 128.696 120.570 -0.320 0.000 2.466 107 I HA 0.448 4.613 4.170 -0.007 0.000 0.289 107 I C -1.148 174.803 176.117 -0.277 0.000 1.026 107 I CA -0.826 60.284 61.300 -0.317 0.000 1.078 107 I CB 1.703 39.629 38.000 -0.123 0.000 1.249 107 I HN 0.536 nan 8.210 nan 0.000 0.429 108 F N 4.531 124.203 119.950 -0.464 0.000 2.645 108 F HA 0.796 5.319 4.527 -0.008 0.000 0.310 108 F C -1.546 174.133 175.800 -0.202 0.000 1.102 108 F CA -1.215 56.578 58.000 -0.345 0.000 0.952 108 F CB 1.052 39.768 39.000 -0.473 0.000 1.326 108 F HN -0.017 nan 8.300 nan 0.000 0.456 109 V N 2.098 122.026 119.914 0.024 0.000 2.370 109 V HA 0.518 4.633 4.120 -0.007 0.000 0.283 109 V C -0.251 175.945 176.094 0.169 0.000 1.023 109 V CA -0.485 61.799 62.300 -0.026 0.000 0.857 109 V CB 1.087 32.901 31.823 -0.014 0.000 0.985 109 V HN 0.927 nan 8.190 nan 0.000 0.443 110 S N 4.906 120.688 115.700 0.137 0.000 2.442 110 S HA 0.633 5.098 4.470 -0.007 0.000 0.297 110 S C -0.687 174.038 174.600 0.208 0.000 1.131 110 S CA -0.492 57.908 58.200 0.332 0.000 1.092 110 S CB 1.214 64.693 63.200 0.465 0.000 0.998 110 S HN 0.481 nan 8.310 nan 0.000 0.478 111 V N 6.263 126.313 119.914 0.226 0.000 2.326 111 V HA 0.405 4.521 4.120 -0.007 0.000 0.281 111 V C -0.325 175.841 176.094 0.119 0.000 1.015 111 V CA -0.729 61.641 62.300 0.117 0.000 0.823 111 V CB 1.322 33.187 31.823 0.069 0.000 1.009 111 V HN 0.752 nan 8.190 nan 0.000 0.436 112 V N 4.301 124.265 119.914 0.084 0.000 2.407 112 V HA 0.830 4.946 4.120 -0.007 0.000 0.278 112 V C 0.435 176.519 176.094 -0.016 0.000 1.037 112 V CA -0.147 62.153 62.300 0.001 0.000 0.900 112 V CB 1.536 33.342 31.823 -0.028 0.000 0.983 112 V HN 0.976 nan 8.190 nan 0.000 0.459 113 A N 7.300 130.098 122.820 -0.036 0.000 2.398 113 A HA 0.922 5.238 4.320 -0.007 0.000 0.301 113 A C -2.918 174.664 177.584 -0.003 0.000 1.041 113 A CA -1.702 50.329 52.037 -0.010 0.000 0.711 113 A CB 1.806 20.805 19.000 -0.002 0.000 1.240 113 A HN 0.617 nan 8.150 nan 0.000 0.420 114 P HA 0.236 nan 4.420 nan 0.000 0.273 114 P C 1.260 178.579 177.300 0.031 0.000 1.250 114 P CA 0.246 63.361 63.100 0.025 0.000 0.793 114 P CB 0.655 32.376 31.700 0.035 0.000 1.011 115 G N 1.142 109.960 108.800 0.029 0.000 2.448 115 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.219 115 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.219 115 G C 0.907 175.843 174.900 0.060 0.000 1.127 115 G CA 0.528 45.649 45.100 0.034 0.000 0.766 115 G HN 0.672 nan 8.290 nan 0.000 0.552 116 N N 0.635 119.375 118.700 0.067 0.000 2.268 116 N HA 0.353 5.089 4.740 -0.007 0.000 0.204 116 N C 0.625 176.212 175.510 0.129 0.000 1.124 116 N CA 0.120 53.223 53.050 0.088 0.000 0.838 116 N CB -0.101 38.425 38.487 0.065 0.000 0.994 116 N HN 0.187 nan 8.380 nan 0.000 0.489 117 A N 0.332 123.239 122.820 0.145 0.000 2.522 117 A HA 0.539 4.855 4.320 -0.007 0.000 0.256 117 A C 0.956 178.742 177.584 0.336 0.000 1.086 117 A CA 0.012 52.178 52.037 0.214 0.000 0.763 117 A CB -0.485 18.611 19.000 0.160 0.000 1.024 117 A HN 0.418 nan 8.150 nan 0.000 0.502 118 G N 0.840 109.822 108.800 0.302 0.000 2.580 118 G HA2 0.585 4.541 3.960 -0.007 0.000 0.278 118 G HA3 0.585 4.541 3.960 -0.007 0.000 0.278 118 G C -0.363 174.769 174.900 0.386 0.000 1.212 118 G CA -0.178 45.089 45.100 0.278 0.000 0.939 118 G HN 1.311 nan 8.290 nan 0.000 0.513 119 F N -1.880 118.145 119.950 0.125 0.000 2.643 119 F HA 0.848 5.371 4.527 -0.007 0.000 0.314 119 F C -0.382 175.420 175.800 0.002 0.000 1.096 119 F CA -1.564 56.436 58.000 -0.000 0.000 0.953 119 F CB 1.630 40.547 39.000 -0.140 0.000 1.345 119 F HN 0.753 nan 8.300 nan 0.000 0.468 120 A N 2.525 125.406 122.820 0.102 0.000 2.393 120 A HA 0.700 5.016 4.320 -0.007 0.000 0.306 120 A C -1.244 176.476 177.584 0.227 0.000 1.050 120 A CA -0.909 51.139 52.037 0.019 0.000 0.724 120 A CB 1.212 20.206 19.000 -0.010 0.000 1.248 120 A HN 0.929 nan 8.150 nan 0.000 0.424 121 L N 1.340 122.683 121.223 0.200 0.000 2.453 121 L HA 0.451 4.787 4.340 -0.007 0.000 0.272 121 L C 0.606 177.535 176.870 0.098 0.000 1.182 121 L CA 0.397 55.347 54.840 0.183 0.000 0.858 121 L CB 0.897 43.038 42.059 0.137 0.000 1.120 121 L HN 0.920 nan 8.230 nan 0.000 0.474 122 A N 2.728 125.596 122.820 0.081 0.000 2.577 122 A HA 0.446 4.761 4.320 -0.007 0.000 0.297 122 A C -0.133 177.475 177.584 0.039 0.000 1.060 122 A CA -0.616 51.446 52.037 0.042 0.000 0.697 122 A CB 1.365 20.376 19.000 0.019 0.000 1.281 122 A HN 0.665 nan 8.150 nan 0.000 0.402 123 E N 0.585 120.814 120.200 0.049 0.000 2.460 123 E HA 0.105 4.450 4.350 -0.007 0.000 0.200 123 E C 0.205 176.847 176.600 0.069 0.000 1.011 123 E CA 1.011 57.477 56.400 0.109 0.000 0.912 123 E CB 0.466 30.228 29.700 0.103 0.000 0.953 123 E HN 0.731 nan 8.360 nan 0.000 0.494 124 K N 0.000 120.405 120.400 0.008 0.000 2.780 124 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 124 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 124 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543