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 3gto_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDcN NMLYPREDKE NNRLLFEcRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLScSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.736 174.700 0.061 0.000 1.109 2 T CA 0.000 62.144 62.100 0.073 0.000 1.349 2 T CB 0.000 68.961 68.868 0.155 0.000 0.612 3 T N 3.937 118.498 114.554 0.010 0.000 3.177 3 T HA -0.144 4.206 4.350 0.000 0.000 0.439 3 T C -0.093 174.530 174.700 -0.127 0.000 0.771 3 T CA 0.819 62.855 62.100 -0.107 0.000 2.254 3 T CB -1.999 66.822 68.868 -0.079 0.000 1.667 3 T HN 0.586 nan 8.240 nan 0.000 0.619 4 F N -0.631 119.225 119.950 -0.156 0.000 2.368 4 F HA 0.824 5.351 4.527 0.000 0.000 0.308 4 F C 0.631 176.205 175.800 -0.377 0.000 1.198 4 F CA -1.785 56.036 58.000 -0.298 0.000 1.130 4 F CB 0.711 39.477 39.000 -0.390 0.000 1.300 4 F HN 0.257 nan 8.300 nan 0.000 0.537 5 R N 0.219 120.508 120.500 -0.352 0.000 2.828 5 R HA 0.632 4.972 4.340 0.000 0.000 0.264 5 R C -1.839 174.250 176.300 -0.351 0.000 1.022 5 R CA -0.644 55.265 56.100 -0.319 0.000 1.021 5 R CB 1.167 31.358 30.300 -0.183 0.000 1.163 5 R HN 0.722 nan 8.270 nan 0.000 0.494 6 F N -0.030 119.859 119.950 -0.102 0.000 2.556 6 F HA 0.426 4.953 4.527 0.000 0.000 0.327 6 F C 0.013 175.742 175.800 -0.119 0.000 1.059 6 F CA -0.678 57.273 58.000 -0.082 0.000 0.953 6 F CB 1.613 40.559 39.000 -0.089 0.000 1.227 6 F HN 0.429 nan 8.300 nan 0.000 0.478 7 C N 3.505 122.866 119.300 0.101 0.000 2.601 7 C HA 0.589 5.049 4.460 0.000 0.000 0.409 7 C C 0.318 175.164 174.990 -0.241 0.000 1.293 7 C CA -0.687 58.158 59.018 -0.287 0.000 2.101 7 C CB -0.475 27.099 27.740 -0.278 0.000 2.639 7 C HN 0.927 nan 8.230 nan 0.000 0.592 8 R N 3.506 123.771 120.500 -0.391 0.000 2.705 8 R HA 0.657 4.997 4.340 0.000 0.000 0.246 8 R C 0.329 176.480 176.300 -0.249 0.000 1.142 8 R CA -0.311 55.662 56.100 -0.212 0.000 1.114 8 R CB 0.339 30.588 30.300 -0.085 0.000 1.256 8 R HN 0.708 nan 8.270 nan 0.000 0.536 9 D N -1.439 118.901 120.400 -0.100 0.000 3.429 9 D HA -0.271 4.369 4.640 0.000 0.000 0.200 9 D C 1.344 177.614 176.300 -0.051 0.000 1.351 9 D CA 2.210 56.184 54.000 -0.044 0.000 2.227 9 D CB -1.614 39.197 40.800 0.017 0.000 1.277 9 D HN 0.732 nan 8.370 nan 0.000 0.455 10 c N -0.397 118.147 118.600 -0.094 0.000 2.558 10 c HA 0.381 4.951 4.570 0.000 0.000 0.288 10 c C 1.114 175.177 174.090 -0.044 0.000 1.338 10 c CA 0.209 56.510 56.329 -0.047 0.000 1.760 10 c CB -1.253 41.248 42.510 -0.015 0.000 2.159 10 c HN 0.566 nan 8.230 nan 0.000 0.518 11 N N 2.532 121.186 118.700 -0.077 0.000 2.684 11 N HA -0.201 4.539 4.740 0.000 0.000 0.284 11 N C -0.569 174.937 175.510 -0.008 0.000 1.067 11 N CA 0.526 53.529 53.050 -0.079 0.000 0.791 11 N CB -0.923 37.473 38.487 -0.151 0.000 0.934 11 N HN 0.783 nan 8.380 nan 0.000 0.566 12 N N 0.207 118.967 118.700 0.100 0.000 3.038 12 N HA 0.397 5.137 4.740 0.000 0.000 0.307 12 N C -0.674 175.044 175.510 0.346 0.000 1.441 12 N CA -0.786 52.380 53.050 0.193 0.000 0.772 12 N CB 0.985 39.567 38.487 0.159 0.000 1.651 12 N HN 0.105 nan 8.380 nan 0.000 0.593 13 M N 1.584 121.342 119.600 0.265 0.000 2.241 13 M HA 0.276 4.756 4.480 0.000 0.000 0.335 13 M C -0.744 175.512 176.300 -0.072 0.000 1.122 13 M CA -0.056 55.243 55.300 -0.000 0.000 1.164 13 M CB 0.543 32.973 32.600 -0.284 0.000 1.459 13 M HN 0.328 nan 8.290 nan 0.000 0.461 14 L N 3.865 124.926 121.223 -0.270 0.000 2.282 14 L HA 0.351 4.691 4.340 0.000 0.000 0.288 14 L C -1.165 175.547 176.870 -0.264 0.000 1.033 14 L CA -0.626 54.144 54.840 -0.118 0.000 0.807 14 L CB 0.765 42.737 42.059 -0.145 0.000 1.209 14 L HN 0.591 nan 8.230 nan 0.000 0.423 15 Y N 3.628 123.958 120.300 0.049 0.000 2.545 15 Y HA 0.580 5.130 4.550 0.000 0.000 0.324 15 Y C -2.127 173.939 175.900 0.277 0.000 1.220 15 Y CA -2.657 55.499 58.100 0.094 0.000 1.290 15 Y CB 0.519 39.007 38.460 0.046 0.000 1.355 15 Y HN 0.370 nan 8.280 nan 0.000 0.516 16 P HA 0.569 nan 4.420 nan 0.000 0.295 16 P C -1.163 176.201 177.300 0.108 0.000 1.319 16 P CA -0.791 62.446 63.100 0.228 0.000 0.940 16 P CB 2.864 34.646 31.700 0.138 0.000 1.192 17 R N -0.268 120.246 120.500 0.024 0.000 2.756 17 R HA 0.338 4.678 4.340 0.000 0.000 0.273 17 R C -1.208 175.064 176.300 -0.047 0.000 1.030 17 R CA -0.657 55.440 56.100 -0.005 0.000 0.887 17 R CB 1.563 31.872 30.300 0.015 0.000 1.274 17 R HN 0.514 nan 8.270 nan 0.000 0.461 18 E N 0.673 120.851 120.200 -0.035 0.000 2.204 18 E HA 0.115 4.465 4.350 0.000 0.000 0.276 18 E C -1.311 175.267 176.600 -0.035 0.000 0.974 18 E CA -0.527 55.846 56.400 -0.044 0.000 0.815 18 E CB 1.329 31.010 29.700 -0.032 0.000 1.119 18 E HN 0.320 nan 8.360 nan 0.000 0.393 19 D N 4.129 124.505 120.400 -0.041 0.000 2.468 19 D HA 0.052 4.692 4.640 0.000 0.000 0.218 19 D C 0.596 176.881 176.300 -0.025 0.000 1.155 19 D CA -0.154 53.828 54.000 -0.030 0.000 0.924 19 D CB 0.568 41.348 40.800 -0.033 0.000 1.029 19 D HN 0.333 nan 8.370 nan 0.000 0.515 20 K N 3.046 123.434 120.400 -0.020 0.000 1.981 20 K HA -0.211 4.109 4.320 0.000 0.000 0.227 20 K C 1.540 178.131 176.600 -0.015 0.000 1.030 20 K CA 1.019 57.297 56.287 -0.016 0.000 1.042 20 K CB -0.524 31.969 32.500 -0.013 0.000 0.749 20 K HN 0.431 nan 8.250 nan 0.000 0.445 21 E N 0.820 121.012 120.200 -0.012 0.000 2.485 21 E HA -0.286 4.064 4.350 0.000 0.000 0.251 21 E C 1.703 178.296 176.600 -0.012 0.000 1.042 21 E CA 2.070 58.464 56.400 -0.011 0.000 1.158 21 E CB -0.418 29.276 29.700 -0.010 0.000 1.065 21 E HN 0.351 nan 8.360 nan 0.000 0.502 22 N N 0.348 119.039 118.700 -0.014 0.000 2.322 22 N HA -0.032 4.708 4.740 0.000 0.000 0.194 22 N C -0.631 174.870 175.510 -0.016 0.000 1.126 22 N CA 0.107 53.149 53.050 -0.014 0.000 0.845 22 N CB 0.081 38.560 38.487 -0.014 0.000 0.976 22 N HN 0.145 nan 8.380 nan 0.000 0.475 23 N N 1.147 119.836 118.700 -0.019 0.000 2.727 23 N HA -0.197 4.543 4.740 0.000 0.000 0.251 23 N C -0.648 174.845 175.510 -0.027 0.000 1.040 23 N CA 0.793 53.830 53.050 -0.021 0.000 0.712 23 N CB -0.942 37.535 38.487 -0.016 0.000 0.912 23 N HN 0.641 nan 8.380 nan 0.000 0.545 24 R N -1.892 118.587 120.500 -0.035 0.000 2.885 24 R HA 0.716 5.056 4.340 0.000 0.000 0.260 24 R C -0.824 175.432 176.300 -0.073 0.000 1.107 24 R CA -1.109 54.962 56.100 -0.048 0.000 0.978 24 R CB 0.848 31.124 30.300 -0.040 0.000 1.227 24 R HN -0.016 nan 8.270 nan 0.000 0.473 25 L N 1.113 122.271 121.223 -0.108 0.000 2.307 25 L HA 0.473 4.813 4.340 0.000 0.000 0.282 25 L C -1.089 175.654 176.870 -0.211 0.000 1.051 25 L CA -0.732 53.996 54.840 -0.185 0.000 0.804 25 L CB 1.295 43.197 42.059 -0.261 0.000 1.197 25 L HN 0.560 nan 8.230 nan 0.000 0.431 26 L N 6.266 127.361 121.223 -0.213 0.000 2.442 26 L HA 0.361 4.701 4.340 0.000 0.000 0.261 26 L C -0.587 176.243 176.870 -0.066 0.000 1.000 26 L CA -0.395 54.373 54.840 -0.120 0.000 0.882 26 L CB 0.823 42.857 42.059 -0.042 0.000 1.207 26 L HN 0.510 nan 8.230 nan 0.000 0.443 27 F N 2.351 122.339 119.950 0.065 0.000 2.539 27 F HA 0.173 4.700 4.527 0.000 0.000 0.340 27 F C 0.760 176.637 175.800 0.129 0.000 1.185 27 F CA 0.182 58.240 58.000 0.097 0.000 1.333 27 F CB 0.857 39.921 39.000 0.106 0.000 1.152 27 F HN 0.515 nan 8.300 nan 0.000 0.602 28 E N -0.099 120.347 120.200 0.410 0.000 2.409 28 E HA 0.398 4.748 4.350 0.000 0.000 0.280 28 E C -1.897 174.901 176.600 0.331 0.000 1.079 28 E CA -1.149 55.446 56.400 0.325 0.000 0.840 28 E CB 0.902 30.729 29.700 0.211 0.000 1.309 28 E HN 0.624 nan 8.360 nan 0.000 0.447 29 c N 1.247 120.021 118.600 0.289 0.000 2.358 29 c HA 0.738 5.308 4.570 0.000 0.000 0.354 29 c C 0.310 174.485 174.090 0.143 0.000 1.183 29 c CA -0.449 56.023 56.329 0.239 0.000 2.150 29 c CB 0.396 43.020 42.510 0.191 0.000 2.361 29 c HN 0.872 nan 8.230 nan 0.000 0.535 30 R N 2.575 123.132 120.500 0.095 0.000 2.629 30 R HA 0.212 4.553 4.340 0.000 0.000 0.386 30 R C 0.677 176.994 176.300 0.029 0.000 1.071 30 R CA -0.194 55.913 56.100 0.011 0.000 1.104 30 R CB -0.370 29.860 30.300 -0.117 0.000 1.370 30 R HN 0.671 nan 8.270 nan 0.000 0.574 31 T N 0.602 115.192 114.554 0.061 0.000 2.837 31 T HA -0.045 4.305 4.350 0.000 0.000 0.248 31 T C 1.902 176.632 174.700 0.049 0.000 1.033 31 T CA 1.303 63.431 62.100 0.048 0.000 1.150 31 T CB -0.027 68.869 68.868 0.047 0.000 0.865 31 T HN 0.560 nan 8.240 nan 0.000 0.425 32 C N 0.008 119.350 119.300 0.071 0.000 2.680 32 C HA 0.644 5.104 4.460 0.000 0.000 0.083 32 C C 1.898 176.941 174.990 0.088 0.000 2.335 32 C CA 0.233 59.300 59.018 0.081 0.000 1.532 32 C CB 0.199 28.004 27.740 0.109 0.000 2.431 32 C HN 0.348 nan 8.230 nan 0.000 0.331 33 S N -2.165 113.612 115.700 0.128 0.000 2.475 33 S HA 0.166 4.636 4.470 0.000 0.000 0.270 33 S C -0.113 174.590 174.600 0.171 0.000 1.026 33 S CA -0.324 57.946 58.200 0.116 0.000 1.437 33 S CB -0.752 62.491 63.200 0.072 0.000 1.215 33 S HN 0.665 nan 8.310 nan 0.000 0.648 34 Y N 3.544 123.879 120.300 0.059 0.000 3.202 34 Y HA -0.042 4.508 4.550 0.000 0.000 0.360 34 Y C -0.219 175.733 175.900 0.086 0.000 1.233 34 Y CA 0.718 58.859 58.100 0.069 0.000 1.577 34 Y CB 0.287 38.792 38.460 0.076 0.000 1.129 34 Y HN 0.040 nan 8.280 nan 0.000 0.617 35 V N 5.049 124.832 119.914 -0.218 0.000 3.158 35 V HA 0.596 4.716 4.120 0.000 0.000 0.311 35 V C -0.889 175.082 176.094 -0.206 0.000 1.181 35 V CA -0.575 61.696 62.300 -0.049 0.000 1.054 35 V CB 2.302 34.110 31.823 -0.025 0.000 1.085 35 V HN 0.809 nan 8.190 nan 0.000 0.446 36 E N -0.442 119.786 120.200 0.047 0.000 2.401 36 E HA 0.455 4.805 4.350 0.000 0.000 0.280 36 E C -1.666 174.992 176.600 0.097 0.000 1.039 36 E CA -1.085 55.348 56.400 0.054 0.000 0.814 36 E CB 1.798 31.587 29.700 0.148 0.000 1.275 36 E HN 0.757 nan 8.360 nan 0.000 0.448 37 E N 1.010 121.241 120.200 0.050 0.000 2.373 37 E HA 0.490 4.840 4.350 0.000 0.000 0.267 37 E C -0.161 176.478 176.600 0.065 0.000 1.032 37 E CA -0.712 55.697 56.400 0.015 0.000 0.889 37 E CB 0.804 30.506 29.700 0.003 0.000 0.984 37 E HN 0.606 nan 8.360 nan 0.000 0.425 38 A N 2.813 125.604 122.820 -0.049 0.000 2.483 38 A HA 0.305 4.625 4.320 0.000 0.000 0.238 38 A C 1.343 179.001 177.584 0.124 0.000 1.070 38 A CA 0.186 52.237 52.037 0.025 0.000 0.770 38 A CB 0.308 19.150 19.000 -0.263 0.000 1.008 38 A HN 0.842 nan 8.150 nan 0.000 0.497 39 G N 0.514 109.448 108.800 0.224 0.000 2.404 39 G HA2 0.185 4.145 3.960 0.000 0.000 0.215 39 G HA3 0.185 4.145 3.960 0.000 0.000 0.215 39 G C 0.838 175.796 174.900 0.096 0.000 1.174 39 G CA 1.482 46.667 45.100 0.142 0.000 0.780 39 G HN 1.554 nan 8.290 nan 0.000 0.537 40 S N -1.167 114.597 115.700 0.107 0.000 2.732 40 S HA 0.606 5.076 4.470 0.000 0.000 0.293 40 S C -2.532 172.101 174.600 0.055 0.000 1.159 40 S CA -0.886 57.353 58.200 0.066 0.000 0.847 40 S CB 1.749 64.984 63.200 0.059 0.000 1.169 40 S HN -0.056 nan 8.310 nan 0.000 0.501 41 P HA 0.261 nan 4.420 nan 0.000 0.249 41 P C -0.024 177.298 177.300 0.036 0.000 1.229 41 P CA -0.151 62.952 63.100 0.005 0.000 0.788 41 P CB -0.121 31.579 31.700 0.000 0.000 1.072 42 L N 0.892 122.159 121.223 0.073 0.000 2.530 42 L HA 0.001 4.341 4.340 0.000 0.000 0.273 42 L C 1.130 178.092 176.870 0.152 0.000 1.141 42 L CA 0.539 55.436 54.840 0.095 0.000 0.905 42 L CB 0.028 42.135 42.059 0.081 0.000 1.202 42 L HN -0.206 nan 8.230 nan 0.000 0.473 43 V N 5.940 125.944 119.914 0.150 0.000 3.523 43 V HA 0.165 4.285 4.120 0.000 0.000 0.255 43 V C -0.480 175.751 176.094 0.230 0.000 1.226 43 V CA -0.076 62.344 62.300 0.200 0.000 1.092 43 V CB -0.161 31.748 31.823 0.143 0.000 0.817 43 V HN 0.746 nan 8.190 nan 0.000 0.458 44 Y N 0.580 120.907 120.300 0.045 0.000 2.436 44 Y HA 0.634 5.184 4.550 0.000 0.000 0.327 44 Y C -0.759 175.160 175.900 0.031 0.000 1.138 44 Y CA -1.261 56.848 58.100 0.016 0.000 1.042 44 Y CB 1.165 39.621 38.460 -0.007 0.000 1.302 44 Y HN 0.051 nan 8.280 nan 0.000 0.439 45 R N 4.377 124.460 120.500 -0.696 0.000 2.673 45 R HA 0.335 4.675 4.340 0.000 0.000 0.281 45 R C -0.937 174.962 176.300 -0.667 0.000 0.991 45 R CA -0.403 55.397 56.100 -0.500 0.000 0.896 45 R CB 1.363 31.550 30.300 -0.188 0.000 1.201 45 R HN 0.936 nan 8.270 nan 0.000 0.457 46 H N 2.200 121.011 119.070 -0.432 0.000 2.348 46 H HA 0.287 4.843 4.556 0.000 0.000 0.306 46 H C -0.636 174.622 175.328 -0.116 0.000 1.034 46 H CA 1.205 57.098 56.048 -0.259 0.000 1.395 46 H CB 0.640 30.360 29.762 -0.070 0.000 1.495 46 H HN 0.718 nan 8.280 nan 0.000 0.616 47 E N -0.157 120.110 120.200 0.112 0.000 7.494 47 E HA -0.204 4.146 4.350 0.000 0.000 0.452 47 E C 0.070 176.670 176.600 -0.000 0.000 0.340 47 E CA 0.732 57.156 56.400 0.038 0.000 0.626 47 E CB -0.316 29.404 29.700 0.033 0.000 0.958 47 E HN 0.360 nan 8.360 nan 0.000 0.286 48 L N 2.481 123.667 121.223 -0.062 0.000 2.588 48 L HA 0.303 4.643 4.340 0.000 0.000 0.194 48 L C 1.026 177.879 176.870 -0.029 0.000 1.070 48 L CA 0.020 54.809 54.840 -0.084 0.000 0.852 48 L CB 0.365 42.347 42.059 -0.127 0.000 1.199 48 L HN 0.464 nan 8.230 nan 0.000 0.486 49 I N 1.142 121.700 120.570 -0.020 0.000 2.379 49 I HA 0.109 4.279 4.170 0.000 0.000 0.290 49 I C -0.631 175.491 176.117 0.008 0.000 1.063 49 I CA 0.307 61.606 61.300 -0.002 0.000 1.351 49 I CB 0.726 38.726 38.000 0.001 0.000 1.410 49 I HN 0.156 nan 8.210 nan 0.000 0.505 50 T N 4.238 118.801 114.554 0.015 0.000 2.848 50 T HA 0.254 4.604 4.350 0.000 0.000 0.285 50 T C 0.498 175.210 174.700 0.020 0.000 0.995 50 T CA -0.638 61.472 62.100 0.017 0.000 0.970 50 T CB 1.825 70.704 68.868 0.019 0.000 0.976 50 T HN 0.389 nan 8.240 nan 0.000 0.441 51 N N 0.900 119.611 118.700 0.018 0.000 2.392 51 N HA 0.179 4.920 4.740 0.000 0.000 0.177 51 N C 0.303 175.808 175.510 -0.008 0.000 1.066 51 N CA -0.068 52.992 53.050 0.017 0.000 0.895 51 N CB 0.085 38.589 38.487 0.029 0.000 0.988 51 N HN 0.658 nan 8.380 nan 0.000 0.457 52 I N -0.103 120.463 120.570 -0.006 0.000 2.452 52 I HA 0.350 4.520 4.170 0.000 0.000 0.287 52 I C 1.137 177.241 176.117 -0.021 0.000 1.079 52 I CA 0.519 61.808 61.300 -0.017 0.000 1.387 52 I CB 0.111 38.106 38.000 -0.009 0.000 1.404 52 I HN 0.309 nan 8.210 nan 0.000 0.522 53 G N 4.752 113.528 108.800 -0.040 0.000 2.545 53 G HA2 -0.200 3.760 3.960 0.000 0.000 0.195 53 G HA3 -0.200 3.760 3.960 0.000 0.000 0.195 53 G C 0.804 175.659 174.900 -0.074 0.000 1.009 53 G CA 0.219 45.295 45.100 -0.040 0.000 0.703 53 G HN 0.548 nan 8.290 nan 0.000 0.479 54 E N 0.592 120.713 120.200 -0.131 0.000 1.993 54 E HA 0.018 4.368 4.350 0.000 0.000 0.198 54 E C 0.708 177.066 176.600 -0.402 0.000 0.999 54 E CA 1.259 57.477 56.400 -0.302 0.000 0.850 54 E CB -0.277 29.182 29.700 -0.403 0.000 0.796 54 E HN 0.294 nan 8.360 nan 0.000 0.482 55 T N 0.881 115.163 114.554 -0.452 0.000 2.867 55 T HA 0.311 4.661 4.350 0.000 0.000 0.297 55 T C -0.473 174.168 174.700 -0.098 0.000 0.989 55 T CA 0.140 62.110 62.100 -0.218 0.000 1.159 55 T CB 0.578 69.356 68.868 -0.150 0.000 0.928 55 T HN 0.312 nan 8.240 nan 0.000 0.538 56 A N 2.676 125.467 122.820 -0.048 0.000 2.480 56 A HA 0.679 4.999 4.320 0.000 0.000 0.289 56 A C 0.484 178.016 177.584 -0.087 0.000 1.044 56 A CA -0.229 51.772 52.037 -0.060 0.000 0.761 56 A CB 0.838 19.807 19.000 -0.052 0.000 1.289 56 A HN 1.452 nan 8.150 nan 0.000 0.401 57 G N 1.014 109.771 108.800 -0.073 0.000 2.381 57 G HA2 0.051 4.011 3.960 0.000 0.000 0.281 57 G HA3 0.051 4.011 3.960 0.000 0.000 0.281 57 G C 0.027 174.861 174.900 -0.111 0.000 0.984 57 G CA 0.250 45.299 45.100 -0.084 0.000 1.339 57 G HN 1.660 nan 8.290 nan 0.000 0.485 58 V N 2.469 122.337 119.914 -0.076 0.000 2.615 58 V HA 0.193 4.313 4.120 0.000 0.000 0.308 58 V C 1.103 177.170 176.094 -0.046 0.000 1.257 58 V CA -0.449 61.808 62.300 -0.071 0.000 1.454 58 V CB 0.689 32.501 31.823 -0.020 0.000 1.537 58 V HN 0.555 nan 8.190 nan 0.000 0.566 59 V N 1.134 121.013 119.914 -0.058 0.000 2.763 59 V HA -0.035 4.085 4.120 0.000 0.000 0.306 59 V C 1.757 177.832 176.094 -0.032 0.000 1.059 59 V CA 0.103 62.379 62.300 -0.040 0.000 1.138 59 V CB 0.821 32.617 31.823 -0.046 0.000 0.940 59 V HN 0.721 nan 8.190 nan 0.000 0.489 60 Q N 2.371 122.162 119.800 -0.015 0.000 2.325 60 Q HA -0.233 4.107 4.340 0.000 0.000 0.211 60 Q C 1.291 177.284 176.000 -0.013 0.000 0.988 60 Q CA 2.356 58.156 55.803 -0.004 0.000 0.887 60 Q CB -0.263 28.477 28.738 0.003 0.000 0.915 60 Q HN 0.928 nan 8.270 nan 0.000 0.440 61 D N -0.830 119.555 120.400 -0.025 0.000 2.363 61 D HA -0.024 4.616 4.640 0.000 0.000 0.220 61 D C 1.235 177.509 176.300 -0.043 0.000 0.994 61 D CA 0.280 54.262 54.000 -0.030 0.000 0.890 61 D CB 0.029 40.809 40.800 -0.032 0.000 0.906 61 D HN 0.306 nan 8.370 nan 0.000 0.530 62 I N 0.774 121.311 120.570 -0.056 0.000 2.423 62 I HA -0.159 4.011 4.170 0.000 0.000 0.254 62 I C 2.125 178.203 176.117 -0.064 0.000 1.151 62 I CA 0.807 62.058 61.300 -0.082 0.000 1.421 62 I CB -0.001 37.934 38.000 -0.109 0.000 1.079 62 I HN 0.085 nan 8.210 nan 0.000 0.431 63 G N -0.685 108.094 108.800 -0.034 0.000 2.687 63 G HA2 -0.211 3.749 3.960 0.000 0.000 0.209 63 G HA3 -0.211 3.749 3.960 0.000 0.000 0.209 63 G C 1.325 176.209 174.900 -0.026 0.000 1.146 63 G CA 0.958 46.047 45.100 -0.019 0.000 0.787 63 G HN 0.555 nan 8.290 nan 0.000 0.532 64 S N -1.624 114.052 115.700 -0.040 0.000 2.648 64 S HA 0.091 4.561 4.470 0.000 0.000 0.270 64 S C 0.251 174.821 174.600 -0.050 0.000 1.080 64 S CA -0.080 58.097 58.200 -0.038 0.000 1.159 64 S CB 0.325 63.507 63.200 -0.030 0.000 1.091 64 S HN 0.064 nan 8.310 nan 0.000 0.605 65 D N 4.302 124.661 120.400 -0.068 0.000 2.426 65 D HA 0.194 4.834 4.640 0.000 0.000 0.261 65 D C -1.722 174.530 176.300 -0.080 0.000 1.245 65 D CA -1.194 52.758 54.000 -0.080 0.000 0.917 65 D CB 1.555 42.291 40.800 -0.107 0.000 1.123 65 D HN 0.177 nan 8.370 nan 0.000 0.508 66 P HA -0.039 nan 4.420 nan 0.000 0.233 66 P C 1.069 178.328 177.300 -0.070 0.000 1.167 66 P CA 0.746 63.811 63.100 -0.059 0.000 0.770 66 P CB 0.101 31.775 31.700 -0.043 0.000 0.837 67 T N -3.727 110.780 114.554 -0.079 0.000 3.113 67 T HA 0.104 4.454 4.350 0.000 0.000 0.256 67 T C 0.602 175.236 174.700 -0.109 0.000 1.131 67 T CA 0.212 62.264 62.100 -0.079 0.000 1.074 67 T CB -0.633 68.192 68.868 -0.072 0.000 0.944 67 T HN -0.025 nan 8.240 nan 0.000 0.516 68 L N 3.246 124.383 121.223 -0.142 0.000 2.275 68 L HA 0.464 4.804 4.340 0.000 0.000 0.288 68 L C -2.041 174.661 176.870 -0.279 0.000 1.046 68 L CA -2.573 52.141 54.840 -0.210 0.000 0.805 68 L CB 1.216 43.146 42.059 -0.216 0.000 1.193 68 L HN 0.026 nan 8.230 nan 0.000 0.426 69 P HA 0.260 nan 4.420 nan 0.000 0.274 69 P C -1.102 175.831 177.300 -0.610 0.000 1.256 69 P CA -0.553 62.255 63.100 -0.486 0.000 0.795 69 P CB 0.849 32.212 31.700 -0.562 0.000 1.038 70 R N 0.104 120.454 120.500 -0.250 0.000 2.502 70 R HA 0.417 4.757 4.340 0.000 0.000 0.298 70 R C 0.029 176.465 176.300 0.226 0.000 1.018 70 R CA -0.448 55.638 56.100 -0.024 0.000 0.899 70 R CB 1.787 32.085 30.300 -0.003 0.000 1.181 70 R HN 0.630 nan 8.270 nan 0.000 0.444 71 S N 0.372 116.329 115.700 0.428 0.000 2.758 71 S HA 0.269 4.739 4.470 0.000 0.000 0.292 71 S C 0.096 174.848 174.600 0.253 0.000 1.131 71 S CA -0.804 57.659 58.200 0.438 0.000 0.997 71 S CB 1.347 64.910 63.200 0.605 0.000 1.111 71 S HN 0.662 nan 8.310 nan 0.000 0.552 72 D N 0.093 120.599 120.400 0.176 0.000 3.163 72 D HA 0.239 4.879 4.640 0.000 0.000 0.284 72 D C 0.419 176.755 176.300 0.059 0.000 1.368 72 D CA -0.583 53.479 54.000 0.103 0.000 0.895 72 D CB 0.143 40.986 40.800 0.071 0.000 1.061 72 D HN 0.164 nan 8.370 nan 0.000 0.496 73 R N 0.653 121.199 120.500 0.077 0.000 2.900 73 R HA 0.430 4.770 4.340 0.000 0.000 0.198 73 R C 0.231 176.500 176.300 -0.052 0.000 1.053 73 R CA -0.161 55.931 56.100 -0.014 0.000 1.132 73 R CB 0.179 30.488 30.300 0.016 0.000 1.041 73 R HN 0.387 nan 8.270 nan 0.000 0.499 74 E N -0.459 119.649 120.200 -0.154 0.000 2.378 74 E HA 0.148 4.498 4.350 0.000 0.000 0.283 74 E C -1.466 174.833 176.600 -0.501 0.000 0.979 74 E CA -0.545 55.716 56.400 -0.231 0.000 0.795 74 E CB 1.307 30.832 29.700 -0.291 0.000 1.221 74 E HN 0.712 nan 8.360 nan 0.000 0.428 75 C N 3.430 122.510 119.300 -0.367 0.000 2.415 75 C HA 0.455 4.915 4.460 0.000 0.000 0.369 75 C C -1.058 173.702 174.990 -0.384 0.000 1.279 75 C CA -1.563 57.147 59.018 -0.515 0.000 1.886 75 C CB 0.110 27.979 27.740 0.214 0.000 2.468 75 C HN 0.644 nan 8.230 nan 0.000 0.553 76 P HA -0.256 nan 4.420 nan 0.000 0.222 76 P C 1.600 178.854 177.300 -0.077 0.000 1.147 76 P CA 2.141 65.122 63.100 -0.198 0.000 0.958 76 P CB 0.041 31.723 31.700 -0.030 0.000 0.788 77 K N -1.870 118.492 120.400 -0.064 0.000 2.025 77 K HA -0.105 4.215 4.320 0.000 0.000 0.207 77 K C 2.361 179.037 176.600 0.128 0.000 1.049 77 K CA 1.659 57.918 56.287 -0.048 0.000 0.933 77 K CB -0.636 31.707 32.500 -0.261 0.000 0.714 77 K HN 0.216 nan 8.250 nan 0.000 0.438 78 c N -1.498 117.198 118.600 0.159 0.000 2.689 78 c HA 0.129 4.699 4.570 0.000 0.000 0.336 78 c C 0.674 174.915 174.090 0.251 0.000 1.304 78 c CA 0.175 56.606 56.329 0.171 0.000 1.860 78 c CB -0.492 42.123 42.510 0.175 0.000 2.405 78 c HN 0.660 nan 8.230 nan 0.000 0.557 79 H N 0.399 119.478 119.070 0.016 0.000 4.646 79 H HA -0.166 4.390 4.556 0.000 0.000 0.103 79 H C 0.812 176.156 175.328 0.027 0.000 0.618 79 H CA 1.231 57.281 56.048 0.002 0.000 1.198 79 H CB -1.890 27.867 29.762 -0.008 0.000 0.575 79 H HN 0.595 nan 8.280 nan 0.000 0.644 80 S N 1.638 117.426 115.700 0.147 0.000 2.549 80 S HA 0.156 4.626 4.470 0.000 0.000 0.286 80 S C 0.765 175.430 174.600 0.108 0.000 1.314 80 S CA -0.282 57.987 58.200 0.115 0.000 1.062 80 S CB 1.082 64.349 63.200 0.111 0.000 0.865 80 S HN 0.415 nan 8.310 nan 0.000 0.498 81 R N 1.836 122.391 120.500 0.093 0.000 4.609 81 R HA 0.164 4.504 4.340 0.000 0.000 0.235 81 R C -0.449 175.925 176.300 0.123 0.000 1.836 81 R CA -0.047 56.112 56.100 0.098 0.000 1.564 81 R CB -0.171 30.172 30.300 0.073 0.000 1.382 81 R HN 0.645 nan 8.270 nan 0.000 0.776 82 E N 2.278 122.564 120.200 0.143 0.000 2.185 82 E HA 0.252 4.602 4.350 0.000 0.000 0.261 82 E C -0.595 176.115 176.600 0.183 0.000 0.879 82 E CA -0.502 55.982 56.400 0.140 0.000 0.756 82 E CB 1.712 31.478 29.700 0.109 0.000 1.152 82 E HN 0.427 nan 8.360 nan 0.000 0.416 83 N N -0.109 118.706 118.700 0.191 0.000 2.927 83 N HA 0.487 5.227 4.740 0.000 0.000 0.248 83 N C -1.516 174.092 175.510 0.163 0.000 1.443 83 N CA -0.794 52.391 53.050 0.224 0.000 0.870 83 N CB 2.217 40.928 38.487 0.374 0.000 1.444 83 N HN 0.142 nan 8.380 nan 0.000 0.519 84 V N 1.647 121.635 119.914 0.123 0.000 2.577 84 V HA 0.502 4.622 4.120 0.000 0.000 0.294 84 V C -1.274 174.834 176.094 0.023 0.000 1.052 84 V CA -0.646 61.637 62.300 -0.028 0.000 0.891 84 V CB 0.711 32.492 31.823 -0.070 0.000 1.017 84 V HN 0.706 nan 8.190 nan 0.000 0.436 85 F N 6.366 126.290 119.950 -0.044 0.000 2.456 85 F HA 1.033 5.560 4.527 0.000 0.000 0.364 85 F C -0.576 175.304 175.800 0.132 0.000 1.092 85 F CA -1.591 56.241 58.000 -0.281 0.000 1.125 85 F CB 0.918 39.205 39.000 -1.190 0.000 1.543 85 F HN 0.593 nan 8.300 nan 0.000 0.504 86 F N -3.173 116.848 119.950 0.118 0.000 2.892 86 F HA 0.291 4.818 4.527 0.000 0.000 0.334 86 F C -1.382 174.484 175.800 0.110 0.000 1.131 86 F CA -1.481 56.575 58.000 0.094 0.000 0.896 86 F CB 0.265 39.255 39.000 -0.016 0.000 1.396 86 F HN 0.712 nan 8.300 nan 0.000 0.458 87 Q N 0.548 120.416 119.800 0.114 0.000 2.308 87 Q HA 0.402 4.742 4.340 0.000 0.000 0.207 87 Q C -0.122 175.990 176.000 0.188 0.000 1.035 87 Q CA -0.694 55.140 55.803 0.051 0.000 1.008 87 Q CB 1.332 30.110 28.738 0.067 0.000 1.168 87 Q HN 0.723 nan 8.270 nan 0.000 0.565 88 S N 1.083 116.926 115.700 0.238 0.000 2.611 88 S HA -0.069 4.401 4.470 0.000 0.000 0.317 88 S C 1.007 175.700 174.600 0.155 0.000 1.208 88 S CA -0.103 58.248 58.200 0.252 0.000 1.217 88 S CB 0.060 63.423 63.200 0.272 0.000 1.085 88 S HN 0.452 nan 8.310 nan 0.000 0.529 89 Q N 2.543 122.447 119.800 0.173 0.000 2.376 89 Q HA -0.160 4.180 4.340 0.000 0.000 0.211 89 Q C 0.929 176.960 176.000 0.052 0.000 0.986 89 Q CA 0.865 56.740 55.803 0.120 0.000 0.886 89 Q CB -0.071 28.728 28.738 0.101 0.000 0.927 89 Q HN 0.750 nan 8.270 nan 0.000 0.457 90 Q N 1.706 121.528 119.800 0.036 0.000 2.962 90 Q HA -0.023 4.317 4.340 0.000 0.000 0.251 90 Q C -0.520 175.500 176.000 0.034 0.000 1.380 90 Q CA -0.063 55.753 55.803 0.022 0.000 0.926 90 Q CB 0.038 28.785 28.738 0.014 0.000 1.704 90 Q HN 0.048 nan 8.270 nan 0.000 0.563 91 R N 2.792 123.311 120.500 0.032 0.000 3.641 91 R HA 0.063 4.403 4.340 0.000 0.000 0.189 91 R C 0.192 176.507 176.300 0.026 0.000 1.706 91 R CA 0.267 56.386 56.100 0.032 0.000 1.311 91 R CB -0.497 29.820 30.300 0.028 0.000 1.330 91 R HN 0.433 nan 8.270 nan 0.000 0.727 92 R N 0.312 120.829 120.500 0.028 0.000 2.719 92 R HA 0.227 4.567 4.340 0.000 0.000 0.233 92 R C 0.907 177.221 176.300 0.023 0.000 1.257 92 R CA -0.627 55.487 56.100 0.023 0.000 1.109 92 R CB 0.986 31.300 30.300 0.023 0.000 1.447 92 R HN 0.106 nan 8.270 nan 0.000 0.537 93 K N -0.174 120.237 120.400 0.019 0.000 2.166 93 K HA -0.020 4.300 4.320 0.000 0.000 0.201 93 K C -0.075 176.534 176.600 0.016 0.000 1.052 93 K CA 1.189 57.486 56.287 0.016 0.000 0.969 93 K CB 0.237 32.745 32.500 0.013 0.000 0.761 93 K HN 0.522 nan 8.250 nan 0.000 0.459 94 D N 0.588 120.997 120.400 0.016 0.000 2.895 94 D HA 0.050 4.690 4.640 0.000 0.000 0.258 94 D C -0.577 175.734 176.300 0.018 0.000 1.311 94 D CA -0.246 53.762 54.000 0.013 0.000 0.843 94 D CB 0.389 41.195 40.800 0.010 0.000 1.055 94 D HN -0.237 nan 8.370 nan 0.000 0.486 95 T N -0.002 114.566 114.554 0.023 0.000 2.895 95 T HA 0.477 4.827 4.350 0.000 0.000 0.283 95 T C 0.320 175.036 174.700 0.027 0.000 1.014 95 T CA -0.884 61.235 62.100 0.033 0.000 1.037 95 T CB 1.395 70.291 68.868 0.046 0.000 1.006 95 T HN 0.289 nan 8.240 nan 0.000 0.468 96 S N 2.186 117.903 115.700 0.028 0.000 2.560 96 S HA 0.101 4.571 4.470 0.000 0.000 0.284 96 S C 0.665 175.261 174.600 -0.006 0.000 1.327 96 S CA -0.623 57.580 58.200 0.005 0.000 1.055 96 S CB 0.027 63.224 63.200 -0.005 0.000 0.868 96 S HN 0.788 nan 8.310 nan 0.000 0.506 97 M N 3.120 122.702 119.600 -0.030 0.000 2.888 97 M HA 0.209 4.689 4.480 0.000 0.000 0.216 97 M C -1.059 175.181 176.300 -0.100 0.000 1.291 97 M CA -0.168 55.106 55.300 -0.043 0.000 1.105 97 M CB -0.657 31.922 32.600 -0.035 0.000 1.581 97 M HN 0.580 nan 8.290 nan 0.000 0.439 98 V N 1.302 121.126 119.914 -0.150 0.000 2.617 98 V HA 0.349 4.469 4.120 0.000 0.000 0.298 98 V C 0.217 176.013 176.094 -0.498 0.000 1.048 98 V CA -0.851 61.273 62.300 -0.293 0.000 0.964 98 V CB 1.568 33.192 31.823 -0.332 0.000 1.004 98 V HN 0.341 nan 8.190 nan 0.000 0.466 99 L N 3.388 124.298 121.223 -0.523 0.000 2.421 99 L HA 0.573 4.913 4.340 0.000 0.000 0.263 99 L C -0.916 175.398 176.870 -0.927 0.000 1.122 99 L CA -0.060 54.388 54.840 -0.654 0.000 0.804 99 L CB 0.535 42.221 42.059 -0.621 0.000 1.150 99 L HN 0.437 nan 8.230 nan 0.000 0.457 100 F N 0.819 120.353 119.950 -0.693 0.000 2.536 100 F HA 0.510 5.037 4.527 0.000 0.000 0.322 100 F C -0.535 174.878 175.800 -0.644 0.000 1.144 100 F CA -0.401 57.266 58.000 -0.555 0.000 0.924 100 F CB 1.381 39.962 39.000 -0.698 0.000 1.181 100 F HN 0.078 nan 8.300 nan 0.000 0.438 101 F N 2.182 121.906 119.950 -0.377 0.000 2.450 101 F HA 0.705 5.232 4.527 0.000 0.000 0.332 101 F C -0.260 175.259 175.800 -0.468 0.000 1.093 101 F CA -1.412 56.314 58.000 -0.458 0.000 1.003 101 F CB 1.722 40.136 39.000 -0.978 0.000 1.151 101 F HN -0.001 nan 8.300 nan 0.000 0.474 102 V N 2.518 122.430 119.914 -0.003 0.000 2.349 102 V HA 0.169 4.289 4.120 0.000 0.000 0.284 102 V C -0.317 175.823 176.094 0.077 0.000 1.014 102 V CA -1.029 61.286 62.300 0.025 0.000 0.826 102 V CB 1.334 33.210 31.823 0.088 0.000 1.009 102 V HN 0.985 nan 8.190 nan 0.000 0.431 103 C N 6.020 125.400 119.300 0.135 0.000 2.634 103 C HA 0.206 4.666 4.460 0.000 0.000 0.418 103 C C 1.917 177.007 174.990 0.167 0.000 1.373 103 C CA -0.148 59.010 59.018 0.234 0.000 1.756 103 C CB -0.653 27.307 27.740 0.367 0.000 2.589 103 C HN 0.917 nan 8.230 nan 0.000 0.602 104 L N 4.447 125.754 121.223 0.139 0.000 2.179 104 L HA -0.007 4.333 4.340 0.000 0.000 0.208 104 L C 2.529 179.456 176.870 0.096 0.000 1.096 104 L CA 1.029 55.927 54.840 0.097 0.000 0.779 104 L CB -0.591 41.513 42.059 0.075 0.000 0.922 104 L HN 0.784 nan 8.230 nan 0.000 0.443 105 S N -0.499 115.269 115.700 0.114 0.000 2.522 105 S HA -0.068 4.402 4.470 0.000 0.000 0.227 105 S C 0.918 175.579 174.600 0.101 0.000 0.986 105 S CA 0.814 59.073 58.200 0.098 0.000 0.929 105 S CB -0.240 63.019 63.200 0.099 0.000 0.769 105 S HN 0.704 nan 8.310 nan 0.000 0.529 106 c N -0.670 118.009 118.600 0.131 0.000 2.971 106 c HA 0.434 5.004 4.570 0.000 0.000 0.239 106 c C 0.288 174.482 174.090 0.173 0.000 1.647 106 c CA -1.413 54.995 56.329 0.131 0.000 1.088 106 c CB -1.519 41.067 42.510 0.126 0.000 1.982 106 c HN 0.052 nan 8.230 nan 0.000 0.643 107 S N 2.642 118.426 115.700 0.141 0.000 3.425 107 S HA -0.214 4.256 4.470 0.000 0.000 0.146 107 S C 0.144 174.870 174.600 0.209 0.000 0.347 107 S CA 1.314 59.599 58.200 0.142 0.000 1.403 107 S CB -1.108 62.145 63.200 0.089 0.000 0.835 107 S HN 1.002 nan 8.310 nan 0.000 0.245 108 H N 1.691 120.849 119.070 0.147 0.000 2.638 108 H HA 0.494 5.050 4.556 0.000 0.000 0.303 108 H C -0.515 174.952 175.328 0.232 0.000 1.034 108 H CA -1.250 54.914 56.048 0.193 0.000 1.225 108 H CB 0.010 29.910 29.762 0.231 0.000 1.394 108 H HN 0.232 nan 8.280 nan 0.000 0.477 109 I N 8.172 128.774 120.570 0.054 0.000 2.311 109 I HA 0.132 4.302 4.170 0.000 0.000 0.297 109 I C -0.336 175.752 176.117 -0.049 0.000 1.131 109 I CA -0.051 61.236 61.300 -0.023 0.000 1.289 109 I CB -1.055 36.997 38.000 0.086 0.000 1.446 109 I HN 0.396 nan 8.210 nan 0.000 0.524 110 F N 2.821 122.678 119.950 -0.154 0.000 2.613 110 F HA 0.938 5.465 4.527 0.000 0.000 0.342 110 F C 0.031 175.888 175.800 0.094 0.000 1.066 110 F CA -0.756 57.183 58.000 -0.102 0.000 1.002 110 F CB 1.017 39.853 39.000 -0.273 0.000 1.319 110 F HN 0.107 nan 8.300 nan 0.000 0.495 111 T N -0.360 114.382 114.554 0.313 0.000 2.887 111 T HA 0.364 4.714 4.350 0.000 0.000 0.292 111 T C 0.246 175.008 174.700 0.104 0.000 1.087 111 T CA -0.130 62.040 62.100 0.117 0.000 1.009 111 T CB 1.607 70.430 68.868 -0.075 0.000 1.203 111 T HN 0.780 nan 8.240 nan 0.000 0.518 112 S N -0.605 115.116 115.700 0.034 0.000 2.540 112 S HA 0.143 4.613 4.470 0.000 0.000 0.218 112 S C 0.264 174.821 174.600 -0.071 0.000 0.977 112 S CA -0.312 57.883 58.200 -0.009 0.000 0.918 112 S CB -0.076 63.167 63.200 0.072 0.000 0.806 112 S HN 0.596 nan 8.310 nan 0.000 0.496 113 D N 2.322 122.663 120.400 -0.098 0.000 2.389 113 D HA 0.134 4.774 4.640 0.000 0.000 0.263 113 D C 0.860 177.127 176.300 -0.054 0.000 1.255 113 D CA 0.366 54.314 54.000 -0.087 0.000 0.914 113 D CB 0.944 41.687 40.800 -0.094 0.000 1.116 113 D HN 0.367 nan 8.370 nan 0.000 0.502 114 Q N 2.906 122.676 119.800 -0.051 0.000 2.137 114 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 114 Q C 1.554 177.535 176.000 -0.030 0.000 0.960 114 Q CA 0.877 56.655 55.803 -0.041 0.000 0.847 114 Q CB 0.406 29.119 28.738 -0.042 0.000 0.915 114 Q HN 0.364 nan 8.270 nan 0.000 0.448 115 K N 0.293 120.676 120.400 -0.028 0.000 1.974 115 K HA -0.004 4.316 4.320 0.000 0.000 0.211 115 K C 0.324 176.917 176.600 -0.011 0.000 1.039 115 K CA 0.615 56.891 56.287 -0.019 0.000 0.947 115 K CB -0.029 32.460 32.500 -0.018 0.000 0.735 115 K HN 0.190 nan 8.250 nan 0.000 0.441 116 N N 2.612 121.306 118.700 -0.010 0.000 2.453 116 N HA 0.002 4.742 4.740 0.000 0.000 0.253 116 N C -0.388 175.129 175.510 0.011 0.000 1.252 116 N CA 0.371 53.423 53.050 0.003 0.000 0.917 116 N CB 0.457 38.949 38.487 0.007 0.000 1.117 116 N HN 0.112 nan 8.380 nan 0.000 0.442 117 K N 1.247 121.658 120.400 0.020 0.000 2.102 117 K HA 0.485 4.805 4.320 0.000 0.000 0.244 117 K C -0.029 176.599 176.600 0.047 0.000 1.021 117 K CA -0.576 55.728 56.287 0.029 0.000 0.913 117 K CB 0.791 33.307 32.500 0.027 0.000 1.062 117 K HN 0.273 nan 8.250 nan 0.000 0.485 118 R N -0.067 120.468 120.500 0.060 0.000 2.604 118 R HA 0.237 4.577 4.340 0.000 0.000 0.270 118 R C -0.350 176.002 176.300 0.088 0.000 1.052 118 R CA -0.547 55.604 56.100 0.085 0.000 0.902 118 R CB 1.800 32.167 30.300 0.112 0.000 1.233 118 R HN 0.797 nan 8.270 nan 0.000 0.455 119 T N 0.226 114.832 114.554 0.088 0.000 3.057 119 T HA 0.201 4.551 4.350 0.000 0.000 0.254 119 T C -0.665 174.089 174.700 0.090 0.000 0.965 119 T CA 0.362 62.512 62.100 0.083 0.000 0.978 119 T CB 0.475 69.379 68.868 0.061 0.000 1.169 119 T HN 0.385 nan 8.240 nan 0.000 0.489 120 Q N 0.000 119.850 119.800 0.083 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.842 55.803 0.065 0.000 1.022 120 Q CB 0.000 28.776 28.738 0.062 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481