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 2fip_1_D DATA FIRST_RESID 2 DATA SEQUENCE PKTQRGIYHN LKESEYVASN TDVTFFFSSE LYLNKFLDGY QEYRKKFNKK DATA SEQUENCE IERVAVTPWN MDMLADITFY SEVEKRGFHA WLKGDNATWR EVHVYALRIM DATA SEQUENCE TKPNTLDWSR IQKP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.216 177.300 -0.140 0.000 1.155 2 P CA 0.000 63.106 63.100 0.009 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 K N 2.187 122.384 120.400 -0.339 0.000 2.339 3 K HA 0.403 4.724 4.320 0.001 0.000 0.286 3 K C 0.740 177.167 176.600 -0.288 0.000 1.050 3 K CA -0.031 55.870 56.287 -0.644 0.000 0.956 3 K CB 0.730 32.737 32.500 -0.821 0.000 0.990 3 K HN 0.606 nan 8.250 nan 0.000 0.475 4 T N 0.929 115.348 114.554 -0.226 0.000 2.748 4 T HA -0.065 4.286 4.350 0.001 0.000 0.304 4 T C 1.113 175.759 174.700 -0.089 0.000 1.041 4 T CA -0.328 61.717 62.100 -0.092 0.000 1.033 4 T CB 1.004 69.867 68.868 -0.009 0.000 0.995 4 T HN 0.686 nan 8.240 nan 0.000 0.536 5 Q N -0.206 119.566 119.800 -0.047 0.000 2.439 5 Q HA -0.016 4.325 4.340 0.001 0.000 0.211 5 Q C 1.998 177.974 176.000 -0.040 0.000 0.978 5 Q CA 1.283 57.063 55.803 -0.038 0.000 0.897 5 Q CB -0.157 28.568 28.738 -0.022 0.000 0.956 5 Q HN 0.564 nan 8.270 nan 0.000 0.483 6 R N -1.287 119.185 120.500 -0.046 0.000 2.276 6 R HA 0.188 4.529 4.340 0.001 0.000 0.196 6 R C 0.700 176.954 176.300 -0.076 0.000 0.961 6 R CA 0.761 56.830 56.100 -0.051 0.000 1.024 6 R CB 0.246 30.523 30.300 -0.039 0.000 0.940 6 R HN 0.368 nan 8.270 nan 0.000 0.480 7 G N 1.493 110.237 108.800 -0.094 0.000 2.142 7 G HA2 -0.184 3.777 3.960 0.001 0.000 0.225 7 G HA3 -0.184 3.777 3.960 0.001 0.000 0.225 7 G C -0.071 174.768 174.900 -0.102 0.000 1.015 7 G CA -0.286 44.767 45.100 -0.078 0.000 0.716 7 G HN 0.104 nan 8.290 nan 0.000 0.508 8 I N 0.089 120.532 120.570 -0.212 0.000 2.493 8 I HA 0.488 4.659 4.170 0.001 0.000 0.298 8 I C -0.255 175.615 176.117 -0.412 0.000 0.998 8 I CA -1.941 59.196 61.300 -0.271 0.000 1.137 8 I CB 1.306 39.085 38.000 -0.368 0.000 1.310 8 I HN 0.061 nan 8.210 nan 0.000 0.445 9 Y N 4.221 124.410 120.300 -0.184 0.000 2.417 9 Y HA 0.303 4.853 4.550 0.001 0.000 0.336 9 Y C 1.436 177.216 175.900 -0.200 0.000 0.961 9 Y CA -0.392 57.631 58.100 -0.128 0.000 1.215 9 Y CB 0.717 39.173 38.460 -0.006 0.000 1.120 9 Y HN 0.452 nan 8.280 nan 0.000 0.499 10 H N 0.908 120.046 119.070 0.113 0.000 2.547 10 H HA -0.002 4.555 4.556 0.001 0.000 0.272 10 H C 0.152 175.514 175.328 0.056 0.000 0.989 10 H CA 0.559 56.649 56.048 0.069 0.000 1.214 10 H CB 0.364 30.143 29.762 0.029 0.000 1.389 10 H HN 0.400 nan 8.280 nan 0.000 0.577 11 N N 0.945 119.733 118.700 0.146 0.000 2.626 11 N HA 0.087 4.828 4.740 0.001 0.000 0.242 11 N C 0.873 176.374 175.510 -0.015 0.000 1.005 11 N CA -0.202 52.876 53.050 0.046 0.000 0.905 11 N CB 0.433 38.947 38.487 0.044 0.000 1.128 11 N HN -0.005 nan 8.380 nan 0.000 0.512 12 L N 2.395 123.559 121.223 -0.098 0.000 2.129 12 L HA -0.248 4.093 4.340 0.001 0.000 0.212 12 L C 2.271 178.912 176.870 -0.382 0.000 1.087 12 L CA 1.305 56.048 54.840 -0.162 0.000 0.757 12 L CB -0.315 41.661 42.059 -0.137 0.000 0.896 12 L HN 0.636 nan 8.230 nan 0.000 0.434 13 K N 0.413 120.404 120.400 -0.683 0.000 2.360 13 K HA -0.182 4.139 4.320 0.001 0.000 0.201 13 K C 1.213 177.674 176.600 -0.232 0.000 1.046 13 K CA 1.534 57.407 56.287 -0.690 0.000 0.945 13 K CB -0.182 31.999 32.500 -0.531 0.000 0.750 13 K HN 0.444 nan 8.250 nan 0.000 0.464 14 E N 1.267 121.376 120.200 -0.152 0.000 2.474 14 E HA 0.037 4.387 4.350 0.001 0.000 0.195 14 E C 0.002 176.387 176.600 -0.358 0.000 1.039 14 E CA -0.315 56.036 56.400 -0.082 0.000 0.881 14 E CB 0.599 30.346 29.700 0.078 0.000 0.970 14 E HN 0.195 nan 8.360 nan 0.000 0.486 15 S N 1.494 116.884 115.700 -0.516 0.000 2.568 15 S HA -0.053 4.418 4.470 0.001 0.000 0.282 15 S C 0.951 175.082 174.600 -0.783 0.000 1.338 15 S CA -0.178 57.353 58.200 -1.116 0.000 1.045 15 S CB 0.599 63.547 63.200 -0.420 0.000 0.873 15 S HN 0.355 nan 8.310 nan 0.000 0.516 16 E N 2.573 122.144 120.200 -1.050 0.000 2.481 16 E HA 0.093 4.444 4.350 0.001 0.000 0.198 16 E C -0.802 175.458 176.600 -0.568 0.000 1.027 16 E CA -0.013 56.001 56.400 -0.644 0.000 0.900 16 E CB -0.041 29.326 29.700 -0.555 0.000 0.993 16 E HN 0.729 nan 8.360 nan 0.000 0.482 17 Y N 1.291 121.497 120.300 -0.156 0.000 2.504 17 Y HA 0.451 5.001 4.550 0.001 0.000 0.339 17 Y C -0.444 175.439 175.900 -0.028 0.000 0.974 17 Y CA -1.043 57.030 58.100 -0.046 0.000 1.232 17 Y CB 1.143 39.630 38.460 0.046 0.000 1.108 17 Y HN -0.157 nan 8.280 nan 0.000 0.509 18 V N 2.129 122.043 119.914 -0.000 0.000 3.007 18 V HA 0.892 5.013 4.120 0.001 0.000 0.311 18 V C -0.667 175.405 176.094 -0.036 0.000 1.120 18 V CA -1.044 61.164 62.300 -0.154 0.000 0.980 18 V CB 2.108 33.576 31.823 -0.592 0.000 1.033 18 V HN 0.699 nan 8.190 nan 0.000 0.429 19 A N 1.731 124.571 122.820 0.033 0.000 2.475 19 A HA 0.948 5.269 4.320 0.001 0.000 0.301 19 A C -0.708 176.994 177.584 0.196 0.000 1.059 19 A CA -0.513 51.628 52.037 0.174 0.000 0.710 19 A CB 2.153 21.343 19.000 0.317 0.000 1.288 19 A HN 0.920 nan 8.150 nan 0.000 0.408 20 S N 0.059 115.869 115.700 0.183 0.000 2.546 20 S HA 0.525 4.996 4.470 0.001 0.000 0.274 20 S C -0.322 174.040 174.600 -0.397 0.000 1.121 20 S CA -0.323 57.821 58.200 -0.094 0.000 0.887 20 S CB 1.087 64.195 63.200 -0.153 0.000 1.094 20 S HN 1.018 nan 8.310 nan 0.000 0.474 21 N N 1.752 119.848 118.700 -1.007 0.000 2.204 21 N HA 0.187 4.928 4.740 0.001 0.000 0.219 21 N C 0.444 175.617 175.510 -0.562 0.000 1.151 21 N CA 0.451 52.848 53.050 -1.089 0.000 0.867 21 N CB 0.176 37.544 38.487 -1.866 0.000 1.043 21 N HN 0.640 nan 8.380 nan 0.000 0.516 22 T N -1.442 112.873 114.554 -0.397 0.000 7.113 22 T HA -0.148 4.203 4.350 0.001 0.000 0.290 22 T C 0.076 174.637 174.700 -0.231 0.000 2.138 22 T CA 1.641 63.595 62.100 -0.242 0.000 3.555 22 T CB -1.210 67.548 68.868 -0.184 0.000 1.347 22 T HN 0.356 nan 8.240 nan 0.000 0.958 23 D N -0.422 119.783 120.400 -0.326 0.000 2.597 23 D HA 0.370 5.011 4.640 0.001 0.000 0.261 23 D C 0.550 176.578 176.300 -0.454 0.000 1.023 23 D CA 0.570 54.369 54.000 -0.335 0.000 0.927 23 D CB 0.645 41.262 40.800 -0.305 0.000 1.168 23 D HN 0.383 nan 8.370 nan 0.000 0.491 24 V N 0.525 120.104 119.914 -0.558 0.000 2.715 24 V HA 0.522 4.642 4.120 0.001 0.000 0.310 24 V C -0.240 175.594 176.094 -0.434 0.000 1.054 24 V CA -0.492 61.494 62.300 -0.523 0.000 0.928 24 V CB 2.262 33.712 31.823 -0.621 0.000 1.007 24 V HN -0.093 nan 8.190 nan 0.000 0.437 25 T N 4.294 118.670 114.554 -0.296 0.000 2.840 25 T HA 0.593 4.944 4.350 0.001 0.000 0.287 25 T C -0.820 173.674 174.700 -0.344 0.000 0.991 25 T CA -0.097 61.835 62.100 -0.280 0.000 0.964 25 T CB 0.611 69.331 68.868 -0.246 0.000 0.954 25 T HN 0.349 nan 8.240 nan 0.000 0.438 26 F N 2.501 122.209 119.950 -0.404 0.000 2.436 26 F HA 0.584 5.111 4.527 0.001 0.000 0.340 26 F C -0.320 175.047 175.800 -0.722 0.000 1.113 26 F CA -1.215 56.282 58.000 -0.837 0.000 1.022 26 F CB 1.188 39.309 39.000 -1.464 0.000 1.128 26 F HN 0.436 nan 8.300 nan 0.000 0.466 27 F N 2.983 122.643 119.950 -0.484 0.000 2.420 27 F HA 0.461 4.988 4.527 0.001 0.000 0.342 27 F C -0.549 175.062 175.800 -0.315 0.000 1.113 27 F CA -0.929 56.918 58.000 -0.255 0.000 1.059 27 F CB 0.925 39.843 39.000 -0.135 0.000 1.128 27 F HN 0.164 nan 8.300 nan 0.000 0.475 28 F N 0.250 120.310 119.950 0.183 0.000 2.492 28 F HA 0.285 4.813 4.527 0.001 0.000 0.327 28 F C 1.239 177.167 175.800 0.214 0.000 1.079 28 F CA -0.796 57.324 58.000 0.201 0.000 0.967 28 F CB 1.900 40.997 39.000 0.161 0.000 1.169 28 F HN 0.459 nan 8.300 nan 0.000 0.472 29 S N -0.422 115.489 115.700 0.351 0.000 2.522 29 S HA 0.110 4.580 4.470 0.001 0.000 0.227 29 S C 0.328 175.044 174.600 0.195 0.000 0.986 29 S CA 0.546 58.892 58.200 0.242 0.000 0.929 29 S CB -0.533 62.751 63.200 0.139 0.000 0.769 29 S HN 0.660 nan 8.310 nan 0.000 0.529 30 S N -0.809 114.940 115.700 0.083 0.000 2.588 30 S HA 0.449 4.919 4.470 0.001 0.000 0.269 30 S C 0.089 174.308 174.600 -0.634 0.000 1.157 30 S CA -0.639 57.398 58.200 -0.272 0.000 0.824 30 S CB 1.297 64.184 63.200 -0.521 0.000 1.126 30 S HN 0.119 nan 8.310 nan 0.000 0.464 31 E N -0.389 119.099 120.200 -1.186 0.000 2.208 31 E HA -0.064 4.287 4.350 0.001 0.000 0.193 31 E C 1.665 177.995 176.600 -0.449 0.000 0.988 31 E CA 0.817 56.594 56.400 -1.038 0.000 0.828 31 E CB -0.106 29.053 29.700 -0.901 0.000 0.763 31 E HN 0.584 nan 8.360 nan 0.000 0.478 32 L N 0.208 121.209 121.223 -0.370 0.000 2.056 32 L HA -0.180 4.161 4.340 0.001 0.000 0.207 32 L C 1.862 178.720 176.870 -0.021 0.000 1.078 32 L CA 1.587 56.315 54.840 -0.186 0.000 0.749 32 L CB -0.482 41.458 42.059 -0.198 0.000 0.901 32 L HN 0.179 nan 8.230 nan 0.000 0.433 33 Y N -0.901 119.313 120.300 -0.144 0.000 2.200 33 Y HA -0.148 4.402 4.550 0.001 0.000 0.290 33 Y C 2.373 178.078 175.900 -0.326 0.000 1.137 33 Y CA 0.989 59.037 58.100 -0.088 0.000 1.163 33 Y CB -1.116 37.405 38.460 0.102 0.000 0.988 33 Y HN 0.250 nan 8.280 nan 0.000 0.518 34 L N 0.852 121.826 121.223 -0.416 0.000 2.012 34 L HA -0.222 4.119 4.340 0.001 0.000 0.210 34 L C 1.809 178.428 176.870 -0.418 0.000 1.073 34 L CA 1.930 56.192 54.840 -0.964 0.000 0.748 34 L CB -0.839 40.896 42.059 -0.539 0.000 0.891 34 L HN 0.074 nan 8.230 nan 0.000 0.431 35 N N -0.187 118.396 118.700 -0.196 0.000 2.270 35 N HA -0.147 4.593 4.740 0.001 0.000 0.181 35 N C 1.778 177.295 175.510 0.011 0.000 1.016 35 N CA 1.107 54.120 53.050 -0.062 0.000 0.870 35 N CB -0.134 38.323 38.487 -0.049 0.000 0.979 35 N HN 0.474 nan 8.380 nan 0.000 0.431 36 K N 0.088 120.498 120.400 0.017 0.000 2.057 36 K HA -0.109 4.212 4.320 0.001 0.000 0.207 36 K C 1.893 178.587 176.600 0.156 0.000 1.049 36 K CA 0.883 57.214 56.287 0.074 0.000 0.931 36 K CB -0.254 32.266 32.500 0.034 0.000 0.714 36 K HN 0.094 nan 8.250 nan 0.000 0.440 37 F N 1.763 121.674 119.950 -0.065 0.000 2.075 37 F HA -0.194 4.334 4.527 0.001 0.000 0.297 37 F C 1.809 177.805 175.800 0.326 0.000 1.113 37 F CA 1.380 59.430 58.000 0.084 0.000 1.218 37 F CB -0.171 38.794 39.000 -0.057 0.000 0.984 37 F HN -0.101 nan 8.300 nan 0.000 0.472 38 L N -0.054 121.333 121.223 0.273 0.000 2.083 38 L HA -0.214 4.126 4.340 0.001 0.000 0.209 38 L C 1.858 178.852 176.870 0.207 0.000 1.083 38 L CA 1.397 56.423 54.840 0.309 0.000 0.752 38 L CB -0.759 41.443 42.059 0.239 0.000 0.899 38 L HN 0.111 nan 8.230 nan 0.000 0.433 39 D N -0.461 120.012 120.400 0.122 0.000 2.317 39 D HA -0.050 4.590 4.640 0.001 0.000 0.211 39 D C 1.862 178.162 176.300 -0.000 0.000 0.966 39 D CA 1.194 55.223 54.000 0.048 0.000 0.876 39 D CB 0.171 41.003 40.800 0.053 0.000 0.927 39 D HN 0.351 nan 8.370 nan 0.000 0.519 40 G N -0.326 108.517 108.800 0.071 0.000 3.104 40 G HA2 -0.053 3.908 3.960 0.001 0.000 0.237 40 G HA3 -0.053 3.908 3.960 0.001 0.000 0.237 40 G C 1.191 175.818 174.900 -0.454 0.000 1.035 40 G CA -0.135 44.926 45.100 -0.065 0.000 0.844 40 G HN 0.316 nan 8.290 nan 0.000 0.531 41 Y N 0.739 120.780 120.300 -0.431 0.000 2.274 41 Y HA -0.020 4.530 4.550 0.001 0.000 0.290 41 Y C 2.381 178.103 175.900 -0.296 0.000 1.145 41 Y CA 1.576 59.321 58.100 -0.591 0.000 1.203 41 Y CB -0.274 37.767 38.460 -0.699 0.000 0.984 41 Y HN 0.235 nan 8.280 nan 0.000 0.533 42 Q N 0.340 119.600 119.800 -0.899 0.000 2.050 42 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 42 Q C 2.140 177.984 176.000 -0.260 0.000 0.980 42 Q CA 1.649 57.127 55.803 -0.541 0.000 0.840 42 Q CB -0.080 28.323 28.738 -0.559 0.000 0.898 42 Q HN 0.485 nan 8.270 nan 0.000 0.424 43 E N -0.231 119.814 120.200 -0.258 0.000 2.152 43 E HA -0.156 4.195 4.350 0.001 0.000 0.192 43 E C 1.625 178.136 176.600 -0.149 0.000 0.983 43 E CA 0.702 57.005 56.400 -0.163 0.000 0.818 43 E CB -0.160 29.461 29.700 -0.132 0.000 0.758 43 E HN 0.406 nan 8.360 nan 0.000 0.467 44 Y N 1.903 121.974 120.300 -0.381 0.000 2.181 44 Y HA -0.174 4.377 4.550 0.001 0.000 0.288 44 Y C 2.296 178.129 175.900 -0.113 0.000 1.146 44 Y CA 1.627 59.513 58.100 -0.358 0.000 1.164 44 Y CB 0.029 37.984 38.460 -0.843 0.000 0.982 44 Y HN -0.085 nan 8.280 nan 0.000 0.515 45 R N 0.175 120.659 120.500 -0.027 0.000 2.103 45 R HA -0.195 4.145 4.340 0.001 0.000 0.242 45 R C 2.229 178.540 176.300 0.019 0.000 1.142 45 R CA 2.026 58.145 56.100 0.033 0.000 0.960 45 R CB -0.223 30.125 30.300 0.080 0.000 0.858 45 R HN 0.336 nan 8.270 nan 0.000 0.439 46 K N 0.509 120.888 120.400 -0.035 0.000 2.025 46 K HA -0.157 4.164 4.320 0.001 0.000 0.207 46 K C 2.138 178.706 176.600 -0.055 0.000 1.049 46 K CA 1.132 57.401 56.287 -0.031 0.000 0.933 46 K CB -0.104 32.369 32.500 -0.046 0.000 0.714 46 K HN 0.078 nan 8.250 nan 0.000 0.438 47 K N 0.745 121.072 120.400 -0.121 0.000 2.057 47 K HA -0.170 4.150 4.320 0.001 0.000 0.207 47 K C 2.079 178.583 176.600 -0.160 0.000 1.049 47 K CA 1.211 57.405 56.287 -0.154 0.000 0.931 47 K CB -0.188 32.182 32.500 -0.216 0.000 0.714 47 K HN 0.019 nan 8.250 nan 0.000 0.440 48 F N 2.530 122.246 119.950 -0.390 0.000 2.069 48 F HA -0.276 4.252 4.527 0.001 0.000 0.298 48 F C 2.163 177.897 175.800 -0.110 0.000 1.113 48 F CA 2.311 60.141 58.000 -0.285 0.000 1.214 48 F CB -0.650 38.193 39.000 -0.262 0.000 0.978 48 F HN 0.222 nan 8.300 nan 0.000 0.474 49 N N 0.259 119.043 118.700 0.139 0.000 2.094 49 N HA -0.236 4.505 4.740 0.001 0.000 0.191 49 N C 1.684 177.169 175.510 -0.041 0.000 1.023 49 N CA 2.002 55.097 53.050 0.075 0.000 0.857 49 N CB -0.222 38.322 38.487 0.094 0.000 1.013 49 N HN 0.303 nan 8.380 nan 0.000 0.426 50 K N -0.067 120.298 120.400 -0.058 0.000 2.097 50 K HA -0.087 4.233 4.320 0.001 0.000 0.206 50 K C 1.948 178.486 176.600 -0.104 0.000 1.049 50 K CA 1.161 57.406 56.287 -0.069 0.000 0.933 50 K CB -0.026 32.437 32.500 -0.061 0.000 0.717 50 K HN 0.242 nan 8.250 nan 0.000 0.442 51 K N 0.468 120.769 120.400 -0.164 0.000 2.062 51 K HA -0.028 4.293 4.320 0.001 0.000 0.205 51 K C 2.044 178.518 176.600 -0.209 0.000 1.051 51 K CA 0.822 56.994 56.287 -0.190 0.000 0.941 51 K CB 0.035 32.385 32.500 -0.250 0.000 0.719 51 K HN 0.023 nan 8.250 nan 0.000 0.440 52 I N 1.889 122.287 120.570 -0.287 0.000 2.226 52 I HA -0.229 3.942 4.170 0.001 0.000 0.245 52 I C 1.950 178.005 176.117 -0.103 0.000 1.100 52 I CA 1.622 62.791 61.300 -0.218 0.000 1.374 52 I CB -0.824 37.048 38.000 -0.212 0.000 1.057 52 I HN 0.270 nan 8.210 nan 0.000 0.413 53 E N 0.414 120.565 120.200 -0.081 0.000 2.209 53 E HA -0.215 4.136 4.350 0.001 0.000 0.196 53 E C 2.169 178.739 176.600 -0.050 0.000 0.993 53 E CA 0.802 57.171 56.400 -0.051 0.000 0.819 53 E CB -0.081 29.594 29.700 -0.042 0.000 0.745 53 E HN 0.464 nan 8.360 nan 0.000 0.477 54 R N -0.009 120.455 120.500 -0.060 0.000 2.235 54 R HA -0.055 4.286 4.340 0.001 0.000 0.213 54 R C 1.996 178.271 176.300 -0.042 0.000 1.059 54 R CA 0.548 56.619 56.100 -0.048 0.000 0.997 54 R CB 0.207 30.476 30.300 -0.052 0.000 0.884 54 R HN 0.051 nan 8.270 nan 0.000 0.462 55 V N -0.419 119.467 119.914 -0.047 0.000 2.581 55 V HA 0.246 4.367 4.120 0.001 0.000 0.240 55 V C 0.581 176.662 176.094 -0.022 0.000 1.054 55 V CA 0.917 63.197 62.300 -0.034 0.000 1.076 55 V CB 0.506 32.306 31.823 -0.039 0.000 0.748 55 V HN 0.257 nan 8.190 nan 0.000 0.474 56 A N -0.429 122.377 122.820 -0.023 0.000 2.488 56 A HA 0.670 4.991 4.320 0.001 0.000 0.295 56 A C -1.263 176.306 177.584 -0.025 0.000 1.045 56 A CA -0.308 51.719 52.037 -0.015 0.000 0.703 56 A CB 1.743 20.746 19.000 0.005 0.000 1.271 56 A HN -0.040 nan 8.150 nan 0.000 0.400 57 V N 2.974 122.866 119.914 -0.038 0.000 2.385 57 V HA 0.634 4.754 4.120 0.001 0.000 0.269 57 V C 0.695 176.735 176.094 -0.091 0.000 1.043 57 V CA 0.719 62.985 62.300 -0.057 0.000 0.906 57 V CB 0.910 32.698 31.823 -0.058 0.000 0.995 57 V HN 1.189 nan 8.190 nan 0.000 0.467 58 T N 3.037 117.516 114.554 -0.124 0.000 2.887 58 T HA 0.593 4.943 4.350 0.001 0.000 0.292 58 T C -2.095 172.370 174.700 -0.390 0.000 1.087 58 T CA -1.473 60.469 62.100 -0.264 0.000 1.009 58 T CB 2.331 71.084 68.868 -0.192 0.000 1.203 58 T HN 0.435 nan 8.240 nan 0.000 0.518 59 P HA 0.258 nan 4.420 nan 0.000 0.257 59 P C -0.543 176.453 177.300 -0.507 0.000 1.281 59 P CA -0.401 62.279 63.100 -0.699 0.000 0.826 59 P CB -0.018 31.149 31.700 -0.889 0.000 1.237 60 W N 1.132 122.447 121.300 0.024 0.000 2.303 60 W HA 0.291 4.951 4.660 0.001 0.000 0.334 60 W C 0.798 177.342 176.519 0.043 0.000 1.197 60 W CA -1.129 56.234 57.345 0.030 0.000 1.262 60 W CB 0.463 29.943 29.460 0.034 0.000 1.153 60 W HN -0.127 nan 8.180 nan 0.000 0.596 61 N N 2.714 121.625 118.700 0.352 0.000 2.469 61 N HA 0.065 4.806 4.740 0.001 0.000 0.239 61 N C 0.619 176.245 175.510 0.194 0.000 1.053 61 N CA -0.417 52.759 53.050 0.209 0.000 0.937 61 N CB 0.417 38.995 38.487 0.152 0.000 1.163 61 N HN 0.381 nan 8.380 nan 0.000 0.509 62 M N 1.511 121.245 119.600 0.223 0.000 2.628 62 M HA -0.009 4.472 4.480 0.001 0.000 0.232 62 M C 0.468 176.859 176.300 0.152 0.000 1.128 62 M CA 0.261 55.714 55.300 0.254 0.000 1.040 62 M CB -0.593 32.269 32.600 0.437 0.000 1.608 62 M HN 0.530 nan 8.290 nan 0.000 0.507 63 D N 1.050 121.528 120.400 0.130 0.000 2.116 63 D HA -0.205 4.435 4.640 0.001 0.000 0.193 63 D C 1.799 178.168 176.300 0.115 0.000 0.998 63 D CA 1.376 55.445 54.000 0.115 0.000 0.836 63 D CB -0.122 40.767 40.800 0.148 0.000 0.951 63 D HN 0.271 nan 8.370 nan 0.000 0.449 64 M N 0.211 119.881 119.600 0.117 0.000 2.229 64 M HA -0.055 4.426 4.480 0.001 0.000 0.264 64 M C 1.746 178.117 176.300 0.118 0.000 1.063 64 M CA 0.888 56.292 55.300 0.175 0.000 1.114 64 M CB -0.305 32.355 32.600 0.099 0.000 1.387 64 M HN 0.061 nan 8.290 nan 0.000 0.420 65 L N 0.377 121.611 121.223 0.018 0.000 2.056 65 L HA 0.056 4.396 4.340 0.001 0.000 0.207 65 L C 2.273 178.982 176.870 -0.268 0.000 1.078 65 L CA 2.158 56.977 54.840 -0.034 0.000 0.749 65 L CB -1.365 40.746 42.059 0.087 0.000 0.901 65 L HN 0.315 nan 8.230 nan 0.000 0.433 66 A N -0.654 121.803 122.820 -0.604 0.000 1.902 66 A HA -0.220 4.101 4.320 0.001 0.000 0.217 66 A C 1.977 179.565 177.584 0.007 0.000 1.181 66 A CA 1.875 53.419 52.037 -0.823 0.000 0.623 66 A CB -0.852 17.803 19.000 -0.574 0.000 0.818 66 A HN 0.533 nan 8.150 nan 0.000 0.443 67 D N -0.248 120.246 120.400 0.156 0.000 2.104 67 D HA -0.152 4.489 4.640 0.001 0.000 0.194 67 D C 1.822 178.387 176.300 0.442 0.000 0.994 67 D CA 1.406 55.618 54.000 0.354 0.000 0.830 67 D CB -0.417 40.678 40.800 0.493 0.000 0.959 67 D HN 0.528 nan 8.370 nan 0.000 0.452 68 I N 0.581 121.374 120.570 0.371 0.000 2.394 68 I HA -0.229 3.942 4.170 0.001 0.000 0.251 68 I C 1.675 177.955 176.117 0.273 0.000 1.136 68 I CA 1.159 62.673 61.300 0.357 0.000 1.425 68 I CB 0.021 38.145 38.000 0.206 0.000 1.079 68 I HN -0.081 nan 8.210 nan 0.000 0.425 69 T N 0.895 115.596 114.554 0.246 0.000 2.821 69 T HA -0.183 4.167 4.350 0.001 0.000 0.267 69 T C 1.530 176.338 174.700 0.180 0.000 1.046 69 T CA 1.455 63.728 62.100 0.288 0.000 1.139 69 T CB -0.379 68.722 68.868 0.389 0.000 0.871 69 T HN 0.363 nan 8.240 nan 0.000 0.454 70 F N 0.944 120.831 119.950 -0.106 0.000 2.206 70 F HA 0.020 4.547 4.527 0.001 0.000 0.298 70 F C 2.066 177.857 175.800 -0.016 0.000 1.090 70 F CA 0.103 57.882 58.000 -0.368 0.000 1.323 70 F CB -0.688 38.024 39.000 -0.480 0.000 1.028 70 F HN 0.176 nan 8.300 nan 0.000 0.492 71 Y N 0.470 120.746 120.300 -0.040 0.000 2.207 71 Y HA -0.201 4.349 4.550 0.001 0.000 0.287 71 Y C 2.497 178.185 175.900 -0.352 0.000 1.156 71 Y CA 1.901 59.768 58.100 -0.389 0.000 1.182 71 Y CB -0.900 36.887 38.460 -1.122 0.000 0.979 71 Y HN 0.005 nan 8.280 nan 0.000 0.521 72 S N 0.086 115.642 115.700 -0.240 0.000 2.402 72 S HA -0.159 4.312 4.470 0.001 0.000 0.229 72 S C 1.773 176.217 174.600 -0.261 0.000 1.021 72 S CA 1.418 59.489 58.200 -0.215 0.000 0.974 72 S CB -0.221 63.021 63.200 0.070 0.000 0.800 72 S HN 0.600 nan 8.310 nan 0.000 0.484 73 E N 0.302 120.351 120.200 -0.251 0.000 2.112 73 E HA -0.041 4.310 4.350 0.001 0.000 0.190 73 E C 2.032 178.393 176.600 -0.400 0.000 0.979 73 E CA 0.806 57.054 56.400 -0.253 0.000 0.814 73 E CB -0.028 29.563 29.700 -0.182 0.000 0.762 73 E HN 0.262 nan 8.360 nan 0.000 0.460 74 V N 1.118 120.694 119.914 -0.564 0.000 2.302 74 V HA -0.132 3.988 4.120 0.001 0.000 0.243 74 V C 1.052 176.720 176.094 -0.709 0.000 1.036 74 V CA 1.013 62.960 62.300 -0.587 0.000 1.020 74 V CB -0.095 31.419 31.823 -0.514 0.000 0.657 74 V HN 0.140 nan 8.190 nan 0.000 0.453 75 E N 0.967 120.775 120.200 -0.653 0.000 2.217 75 E HA 0.070 4.420 4.350 0.001 0.000 0.279 75 E C 0.817 177.121 176.600 -0.493 0.000 1.068 75 E CA 0.114 56.155 56.400 -0.598 0.000 0.882 75 E CB 0.724 29.936 29.700 -0.813 0.000 1.039 75 E HN 0.118 nan 8.360 nan 0.000 0.418 76 K N 4.088 124.240 120.400 -0.414 0.000 2.356 76 K HA 0.126 4.447 4.320 0.001 0.000 0.195 76 K C 0.807 177.402 176.600 -0.009 0.000 1.037 76 K CA 0.378 56.560 56.287 -0.175 0.000 1.014 76 K CB 0.331 32.768 32.500 -0.105 0.000 0.815 76 K HN 0.437 nan 8.250 nan 0.000 0.507 77 R N 0.428 120.977 120.500 0.082 0.000 2.334 77 R HA 0.178 4.518 4.340 0.001 0.000 0.216 77 R C 0.682 177.014 176.300 0.054 0.000 0.905 77 R CA 0.270 56.427 56.100 0.095 0.000 1.064 77 R CB 0.722 31.113 30.300 0.153 0.000 1.046 77 R HN 0.136 nan 8.270 nan 0.000 0.508 78 G N 0.640 109.442 108.800 0.003 0.000 2.333 78 G HA2 0.188 4.148 3.960 0.001 0.000 0.288 78 G HA3 0.188 4.148 3.960 0.001 0.000 0.288 78 G C -2.131 172.802 174.900 0.055 0.000 1.286 78 G CA -0.870 44.252 45.100 0.037 0.000 0.865 78 G HN 0.057 nan 8.290 nan 0.000 0.506 79 F N 0.808 120.756 119.950 -0.002 0.000 2.573 79 F HA 0.765 5.293 4.527 0.001 0.000 0.316 79 F C -1.061 174.869 175.800 0.217 0.000 1.148 79 F CA -0.617 57.439 58.000 0.093 0.000 0.940 79 F CB 2.232 41.285 39.000 0.090 0.000 1.214 79 F HN 0.790 nan 8.300 nan 0.000 0.448 80 H N 4.328 123.152 119.070 -0.411 0.000 3.149 80 H HA 0.781 5.337 4.556 0.001 0.000 0.334 80 H C -1.839 173.258 175.328 -0.385 0.000 1.000 80 H CA -0.154 55.697 56.048 -0.329 0.000 1.415 80 H CB 1.428 30.998 29.762 -0.320 0.000 1.819 80 H HN 0.920 nan 8.280 nan 0.000 0.486 81 A N 3.286 125.746 122.820 -0.599 0.000 2.515 81 A HA 0.666 4.986 4.320 0.001 0.000 0.296 81 A C -1.796 175.755 177.584 -0.056 0.000 1.094 81 A CA -0.740 51.141 52.037 -0.259 0.000 0.718 81 A CB 1.394 20.334 19.000 -0.102 0.000 1.307 81 A HN 0.455 nan 8.150 nan 0.000 0.408 82 W N 0.067 121.298 121.300 -0.115 0.000 2.736 82 W HA 0.649 5.309 4.660 0.001 0.000 0.335 82 W C -1.141 175.270 176.519 -0.180 0.000 1.059 82 W CA -1.002 56.277 57.345 -0.110 0.000 1.226 82 W CB 1.885 31.345 29.460 -0.001 0.000 1.416 82 W HN 0.501 nan 8.180 nan 0.000 0.505 83 L N 4.350 125.595 121.223 0.036 0.000 2.372 83 L HA 0.417 4.758 4.340 0.001 0.000 0.273 83 L C -0.125 176.667 176.870 -0.130 0.000 0.989 83 L CA -1.081 53.676 54.840 -0.138 0.000 0.841 83 L CB 0.906 42.884 42.059 -0.135 0.000 1.225 83 L HN 0.467 nan 8.230 nan 0.000 0.414 84 K N 4.348 124.654 120.400 -0.156 0.000 3.150 84 K HA -0.117 4.204 4.320 0.001 0.000 0.267 84 K C 0.959 177.478 176.600 -0.135 0.000 1.028 84 K CA 1.064 57.274 56.287 -0.129 0.000 0.753 84 K CB -1.787 30.644 32.500 -0.115 0.000 1.288 84 K HN 1.297 nan 8.250 nan 0.000 0.473 85 G N -1.162 107.567 108.800 -0.118 0.000 2.212 85 G HA2 -0.319 3.642 3.960 0.001 0.000 0.266 85 G HA3 -0.319 3.642 3.960 0.001 0.000 0.266 85 G C -0.210 174.318 174.900 -0.620 0.000 0.978 85 G CA 0.433 45.350 45.100 -0.305 0.000 0.632 85 G HN 0.443 nan 8.290 nan 0.000 0.537 86 D N 0.216 120.374 120.400 -0.403 0.000 2.252 86 D HA 0.346 4.986 4.640 0.001 0.000 0.245 86 D C 0.061 176.195 176.300 -0.277 0.000 1.009 86 D CA -0.740 53.012 54.000 -0.413 0.000 0.870 86 D CB 0.614 41.284 40.800 -0.217 0.000 1.251 86 D HN 0.066 nan 8.370 nan 0.000 0.460 87 N N 0.386 118.950 118.700 -0.227 0.000 2.412 87 N HA 0.200 4.940 4.740 0.001 0.000 0.258 87 N C -0.956 174.581 175.510 0.044 0.000 1.236 87 N CA 0.405 53.473 53.050 0.029 0.000 0.882 87 N CB 0.617 39.135 38.487 0.051 0.000 1.066 87 N HN 0.399 nan 8.380 nan 0.000 0.465 88 A N 2.088 124.964 122.820 0.093 0.000 2.386 88 A HA 0.502 4.823 4.320 0.001 0.000 0.311 88 A C 0.370 178.094 177.584 0.234 0.000 1.068 88 A CA -0.765 51.348 52.037 0.126 0.000 0.743 88 A CB 0.906 19.970 19.000 0.107 0.000 1.258 88 A HN 0.636 nan 8.150 nan 0.000 0.429 89 T N -1.582 113.118 114.554 0.243 0.000 2.754 89 T HA 0.198 4.549 4.350 0.001 0.000 0.286 89 T C 0.894 175.858 174.700 0.441 0.000 0.997 89 T CA 0.333 62.631 62.100 0.330 0.000 0.982 89 T CB 0.349 69.357 68.868 0.233 0.000 1.027 89 T HN 0.867 nan 8.240 nan 0.000 0.529 90 W N 1.056 122.426 121.300 0.117 0.000 2.355 90 W HA -0.090 4.570 4.660 0.001 0.000 0.309 90 W C 2.821 179.443 176.519 0.172 0.000 1.206 90 W CA 1.450 58.734 57.345 -0.101 0.000 1.284 90 W CB -0.185 28.997 29.460 -0.463 0.000 1.145 90 W HN 0.807 nan 8.180 nan 0.000 0.502 91 R N 0.616 121.276 120.500 0.267 0.000 2.081 91 R HA -0.193 4.148 4.340 0.001 0.000 0.235 91 R C 1.986 178.329 176.300 0.071 0.000 1.131 91 R CA 2.163 58.306 56.100 0.071 0.000 0.960 91 R CB -0.551 29.836 30.300 0.146 0.000 0.856 91 R HN 0.293 nan 8.270 nan 0.000 0.436 92 E N -0.121 120.155 120.200 0.127 0.000 2.110 92 E HA -0.142 4.209 4.350 0.001 0.000 0.193 92 E C 1.998 178.673 176.600 0.124 0.000 0.988 92 E CA 1.464 57.932 56.400 0.113 0.000 0.804 92 E CB 0.070 29.838 29.700 0.113 0.000 0.745 92 E HN 0.178 nan 8.360 nan 0.000 0.458 93 V N 0.715 120.720 119.914 0.151 0.000 2.427 93 V HA -0.238 3.882 4.120 0.001 0.000 0.248 93 V C 1.798 177.936 176.094 0.073 0.000 1.051 93 V CA 1.948 64.339 62.300 0.152 0.000 1.048 93 V CB -0.589 31.397 31.823 0.272 0.000 0.666 93 V HN 0.267 nan 8.190 nan 0.000 0.456 94 H N -0.857 118.174 119.070 -0.065 0.000 2.423 94 H HA -0.077 4.479 4.556 0.001 0.000 0.297 94 H C 2.169 177.462 175.328 -0.058 0.000 1.075 94 H CA 1.612 57.571 56.048 -0.148 0.000 1.342 94 H CB 0.005 29.504 29.762 -0.439 0.000 1.395 94 H HN 0.212 nan 8.280 nan 0.000 0.530 95 V N 0.171 120.136 119.914 0.085 0.000 2.307 95 V HA -0.294 3.826 4.120 0.001 0.000 0.245 95 V C 2.002 178.129 176.094 0.055 0.000 1.045 95 V CA 1.976 64.309 62.300 0.054 0.000 1.024 95 V CB -0.641 31.215 31.823 0.055 0.000 0.651 95 V HN 0.504 nan 8.190 nan 0.000 0.449 96 Y N 1.664 121.951 120.300 -0.022 0.000 2.165 96 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 96 Y C 2.342 178.220 175.900 -0.037 0.000 1.155 96 Y CA 1.713 59.793 58.100 -0.033 0.000 1.164 96 Y CB -0.587 37.853 38.460 -0.032 0.000 0.978 96 Y HN 0.143 nan 8.280 nan 0.000 0.513 97 A N 0.665 123.436 122.820 -0.082 0.000 1.933 97 A HA -0.169 4.152 4.320 0.001 0.000 0.218 97 A C 2.417 179.902 177.584 -0.165 0.000 1.175 97 A CA 1.687 53.628 52.037 -0.161 0.000 0.628 97 A CB -1.155 17.824 19.000 -0.035 0.000 0.814 97 A HN 0.652 nan 8.150 nan 0.000 0.444 98 L N -0.930 120.231 121.223 -0.103 0.000 2.027 98 L HA -0.150 4.190 4.340 0.001 0.000 0.206 98 L C 2.609 179.361 176.870 -0.196 0.000 1.074 98 L CA 1.171 55.947 54.840 -0.108 0.000 0.745 98 L CB -0.261 41.762 42.059 -0.059 0.000 0.898 98 L HN 0.302 nan 8.230 nan 0.000 0.433 99 R N -0.227 120.153 120.500 -0.201 0.000 2.148 99 R HA -0.048 4.293 4.340 0.001 0.000 0.227 99 R C 1.928 178.064 176.300 -0.274 0.000 1.103 99 R CA 0.811 56.778 56.100 -0.221 0.000 0.983 99 R CB -0.662 29.545 30.300 -0.156 0.000 0.874 99 R HN 0.374 nan 8.270 nan 0.000 0.451 100 I N 1.082 121.440 120.570 -0.354 0.000 3.001 100 I HA -0.064 4.107 4.170 0.001 0.000 0.268 100 I C 1.882 177.867 176.117 -0.220 0.000 1.267 100 I CA 0.679 61.767 61.300 -0.354 0.000 1.472 100 I CB -0.405 37.220 38.000 -0.625 0.000 1.089 100 I HN 0.136 nan 8.210 nan 0.000 0.468 101 M N 0.050 119.520 119.600 -0.216 0.000 2.358 101 M HA -0.161 4.319 4.480 0.001 0.000 0.264 101 M C 1.895 178.130 176.300 -0.108 0.000 1.064 101 M CA 1.766 56.989 55.300 -0.129 0.000 1.093 101 M CB -0.563 31.929 32.600 -0.179 0.000 1.401 101 M HN 0.288 nan 8.290 nan 0.000 0.440 102 T N -2.282 112.114 114.554 -0.264 0.000 3.148 102 T HA 0.076 4.426 4.350 0.001 0.000 0.253 102 T C 0.479 175.186 174.700 0.012 0.000 1.134 102 T CA 0.092 62.080 62.100 -0.186 0.000 1.051 102 T CB -0.184 68.489 68.868 -0.325 0.000 0.959 102 T HN 0.257 nan 8.240 nan 0.000 0.525 103 K N 2.736 123.131 120.400 -0.009 0.000 2.263 103 K HA 0.264 4.585 4.320 0.001 0.000 0.272 103 K C -1.898 174.735 176.600 0.055 0.000 1.033 103 K CA -2.285 54.011 56.287 0.015 0.000 0.884 103 K CB 1.787 34.271 32.500 -0.027 0.000 1.107 103 K HN -0.025 nan 8.250 nan 0.000 0.460 104 P HA -0.161 nan 4.420 nan 0.000 0.225 104 P C -0.626 176.710 177.300 0.060 0.000 1.148 104 P CA 0.920 64.069 63.100 0.081 0.000 0.779 104 P CB 0.242 31.986 31.700 0.074 0.000 0.780 105 N N -0.656 118.070 118.700 0.043 0.000 2.456 105 N HA 0.323 5.064 4.740 0.001 0.000 0.296 105 N C -0.582 174.949 175.510 0.036 0.000 1.102 105 N CA -0.240 52.833 53.050 0.038 0.000 0.924 105 N CB 0.952 39.454 38.487 0.026 0.000 1.186 105 N HN -0.208 nan 8.380 nan 0.000 0.492 106 T N 1.117 115.700 114.554 0.049 0.000 2.855 106 T HA 0.393 4.744 4.350 0.001 0.000 0.281 106 T C 0.050 174.773 174.700 0.038 0.000 1.007 106 T CA -0.670 61.463 62.100 0.056 0.000 1.009 106 T CB 0.723 69.654 68.868 0.105 0.000 0.983 106 T HN 0.156 nan 8.240 nan 0.000 0.455 107 L N 3.038 124.256 121.223 -0.008 0.000 2.380 107 L HA 0.304 4.645 4.340 0.001 0.000 0.273 107 L C 0.419 177.226 176.870 -0.106 0.000 1.138 107 L CA -0.533 54.256 54.840 -0.086 0.000 0.832 107 L CB 0.418 42.371 42.059 -0.177 0.000 1.124 107 L HN 0.581 nan 8.230 nan 0.000 0.454 108 D N 1.188 121.553 120.400 -0.060 0.000 2.432 108 D HA 0.309 4.949 4.640 0.001 0.000 0.258 108 D C -0.799 175.390 176.300 -0.184 0.000 1.146 108 D CA -0.098 53.943 54.000 0.067 0.000 1.015 108 D CB 1.013 41.946 40.800 0.222 0.000 1.107 108 D HN 0.193 nan 8.370 nan 0.000 0.529 109 W N 0.121 121.372 121.300 -0.083 0.000 2.639 109 W HA 0.472 5.132 4.660 0.001 0.000 0.347 109 W C 0.067 176.614 176.519 0.047 0.000 1.067 109 W CA -0.486 56.792 57.345 -0.111 0.000 1.218 109 W CB 1.224 30.514 29.460 -0.284 0.000 1.393 109 W HN 0.222 nan 8.180 nan 0.000 0.557 110 S N 1.408 117.269 115.700 0.268 0.000 2.550 110 S HA 0.572 5.043 4.470 0.001 0.000 0.270 110 S C -1.005 173.691 174.600 0.160 0.000 1.145 110 S CA -1.244 57.073 58.200 0.195 0.000 0.852 110 S CB 1.960 65.224 63.200 0.107 0.000 1.119 110 S HN 0.556 nan 8.310 nan 0.000 0.465 111 R N 1.065 121.639 120.500 0.123 0.000 2.490 111 R HA 0.323 4.663 4.340 0.001 0.000 0.280 111 R C -0.733 175.586 176.300 0.032 0.000 1.077 111 R CA -0.459 55.687 56.100 0.076 0.000 1.065 111 R CB 0.217 30.555 30.300 0.064 0.000 1.003 111 R HN 0.690 nan 8.270 nan 0.000 0.470 112 I N 5.358 125.923 120.570 -0.009 0.000 2.287 112 I HA 0.115 4.286 4.170 0.001 0.000 0.290 112 I C 0.215 176.311 176.117 -0.035 0.000 1.069 112 I CA -0.448 60.831 61.300 -0.036 0.000 1.237 112 I CB 0.951 38.898 38.000 -0.087 0.000 1.418 112 I HN 0.466 nan 8.210 nan 0.000 0.481 113 Q N 6.125 125.918 119.800 -0.012 0.000 2.330 113 Q HA 0.032 4.372 4.340 0.001 0.000 0.279 113 Q C 0.328 176.313 176.000 -0.026 0.000 1.024 113 Q CA -0.046 55.752 55.803 -0.009 0.000 0.900 113 Q CB 0.518 29.259 28.738 0.005 0.000 1.221 113 Q HN 0.230 nan 8.270 nan 0.000 0.396 114 K N 0.820 121.198 120.400 -0.036 0.000 3.777 114 K HA -0.167 4.153 4.320 0.001 0.000 0.276 114 K C -2.092 174.479 176.600 -0.048 0.000 0.877 114 K CA 0.321 56.580 56.287 -0.046 0.000 0.724 114 K CB -1.586 30.901 32.500 -0.021 0.000 1.589 114 K HN 0.618 nan 8.250 nan 0.000 0.444 115 P HA 0.000 nan 4.420 nan 0.000 0.216 115 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 115 P CB 0.000 31.606 31.700 -0.157 0.000 0.726