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 3fy6_1_B DATA FIRST_RESID -7 DATA SEQUENCE RENLYFQGXT EVNLNIYSPR WGRHETYIVE LHKDYXEISX GAVTIKATYS DATA SEQUENCE ENQDPEWSEE TLQDIXNNDS VYPPEITQNL FQHAWLEWRK GALDNDEVTR DATA SEQUENCE ELELVAQWVN KVTEAKPNSD FWRKYF 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 -7 R HA 0.000 nan 4.340 nan 0.000 0.208 -7 R C 0.000 175.860 176.300 -0.734 0.000 0.893 -7 R CA 0.000 55.864 56.100 -0.393 0.000 0.921 -7 R CB 0.000 30.105 30.300 -0.324 0.000 0.687 -6 E N 2.218 121.896 120.200 -0.870 0.000 2.396 -6 E HA -0.183 4.167 4.350 0.001 0.000 0.200 -6 E C 0.383 176.528 176.600 -0.759 0.000 1.023 -6 E CA 1.496 57.080 56.400 -1.360 0.000 0.857 -6 E CB -0.393 28.962 29.700 -0.575 0.000 0.775 -6 E HN 0.466 nan 8.360 nan 0.000 0.525 -5 N N -0.067 118.355 118.700 -0.462 0.000 2.459 -5 N HA -0.029 4.711 4.740 0.001 0.000 0.181 -5 N C 0.780 176.143 175.510 -0.245 0.000 1.046 -5 N CA 0.464 53.359 53.050 -0.257 0.000 0.904 -5 N CB 0.050 38.430 38.487 -0.178 0.000 0.964 -5 N HN 0.060 nan 8.380 nan 0.000 0.444 -4 L N -0.022 120.979 121.223 -0.369 0.000 2.667 -4 L HA 0.187 4.528 4.340 0.001 0.000 0.232 -4 L C -0.430 176.261 176.870 -0.298 0.000 1.138 -4 L CA -0.072 54.593 54.840 -0.292 0.000 0.921 -4 L CB -0.413 41.468 42.059 -0.297 0.000 1.180 -4 L HN 0.086 nan 8.230 nan 0.000 0.487 -3 Y N -0.301 119.719 120.300 -0.466 0.000 2.457 -3 Y HA 0.110 4.660 4.550 0.001 0.000 0.341 -3 Y C 1.221 176.707 175.900 -0.689 0.000 1.240 -3 Y CA -0.826 56.764 58.100 -0.851 0.000 1.437 -3 Y CB -0.225 37.428 38.460 -1.345 0.000 1.328 -3 Y HN 0.127 nan 8.280 nan 0.000 0.588 -2 F N -1.650 118.304 119.950 0.006 0.000 2.973 -2 F HA -0.376 4.152 4.527 0.001 0.000 0.299 -2 F C 1.602 177.394 175.800 -0.014 0.000 0.737 -2 F CA 0.951 58.942 58.000 -0.015 0.000 1.151 -2 F CB -1.544 37.464 39.000 0.013 0.000 1.440 -2 F HN 0.609 nan 8.300 nan 0.000 0.367 -1 Q N 1.668 121.471 119.800 0.004 0.000 2.515 -1 Q HA 0.226 4.566 4.340 0.001 0.000 0.212 -1 Q C 1.361 177.422 176.000 0.100 0.000 0.970 -1 Q CA 0.696 56.513 55.803 0.024 0.000 0.941 -1 Q CB -0.076 28.622 28.738 -0.065 0.000 0.998 -1 Q HN 0.475 nan 8.270 nan 0.000 0.518 3 E N 2.233 122.343 120.200 -0.149 0.000 2.187 3 E HA 0.711 5.061 4.350 0.001 0.000 0.268 3 E C -1.422 175.123 176.600 -0.091 0.000 0.896 3 E CA -0.734 55.596 56.400 -0.116 0.000 0.766 3 E CB 1.599 31.263 29.700 -0.060 0.000 1.142 3 E HN 0.425 nan 8.360 nan 0.000 0.408 4 V N 4.359 124.227 119.914 -0.077 0.000 2.483 4 V HA 0.322 4.442 4.120 0.001 0.000 0.297 4 V C -0.880 175.222 176.094 0.012 0.000 1.027 4 V CA -1.066 61.207 62.300 -0.046 0.000 0.855 4 V CB 1.609 33.386 31.823 -0.077 0.000 0.995 4 V HN 0.655 nan 8.190 nan 0.000 0.424 5 N N 4.924 123.638 118.700 0.023 0.000 2.426 5 N HA 0.629 5.370 4.740 0.001 0.000 0.257 5 N C -0.885 174.671 175.510 0.077 0.000 1.002 5 N CA -0.225 52.859 53.050 0.057 0.000 0.942 5 N CB 1.204 39.715 38.487 0.040 0.000 1.112 5 N HN 0.572 nan 8.380 nan 0.000 0.499 6 L N 1.932 123.237 121.223 0.135 0.000 2.334 6 L HA 0.489 4.829 4.340 0.001 0.000 0.276 6 L C -0.240 176.739 176.870 0.183 0.000 1.014 6 L CA -0.904 54.022 54.840 0.143 0.000 0.815 6 L CB 1.393 43.553 42.059 0.170 0.000 1.268 6 L HN 0.459 nan 8.230 nan 0.000 0.428 7 N N 3.794 122.588 118.700 0.156 0.000 2.501 7 N HA 0.440 5.180 4.740 0.001 0.000 0.245 7 N C -1.094 174.597 175.510 0.301 0.000 0.974 7 N CA -0.501 52.679 53.050 0.216 0.000 0.941 7 N CB 1.365 39.918 38.487 0.111 0.000 1.122 7 N HN 0.301 nan 8.380 nan 0.000 0.507 8 I N 2.895 123.634 120.570 0.282 0.000 2.330 8 I HA 0.120 4.290 4.170 0.001 0.000 0.289 8 I C -0.247 175.954 176.117 0.139 0.000 1.001 8 I CA -0.845 60.544 61.300 0.149 0.000 1.193 8 I CB 0.286 38.212 38.000 -0.123 0.000 1.345 8 I HN 0.541 nan 8.210 nan 0.000 0.461 9 Y N 5.968 126.206 120.300 -0.102 0.000 2.569 9 Y HA 0.078 4.628 4.550 0.001 0.000 0.332 9 Y C 0.779 176.592 175.900 -0.144 0.000 1.120 9 Y CA 0.342 58.231 58.100 -0.352 0.000 1.416 9 Y CB 0.724 38.884 38.460 -0.500 0.000 1.210 9 Y HN 0.599 nan 8.280 nan 0.000 0.528 10 S N 8.347 123.603 115.700 -0.741 0.000 2.420 10 S HA 0.372 4.842 4.470 0.001 0.000 0.313 10 S C -1.949 172.200 174.600 -0.752 0.000 1.079 10 S CA -1.678 56.225 58.200 -0.495 0.000 1.104 10 S CB 1.056 64.183 63.200 -0.122 0.000 0.969 10 S HN 0.616 nan 8.310 nan 0.000 0.471 11 P HA -0.057 nan 4.420 nan 0.000 0.222 11 P C 1.401 178.530 177.300 -0.285 0.000 1.147 11 P CA 0.545 63.494 63.100 -0.251 0.000 0.790 11 P CB 0.097 31.742 31.700 -0.092 0.000 0.780 12 R N -0.952 119.308 120.500 -0.401 0.000 2.073 12 R HA -0.116 4.224 4.340 0.001 0.000 0.234 12 R C 1.342 177.248 176.300 -0.657 0.000 1.134 12 R CA 1.667 57.406 56.100 -0.601 0.000 0.952 12 R CB -0.575 29.215 30.300 -0.850 0.000 0.850 12 R HN 0.225 nan 8.270 nan 0.000 0.433 13 W N -0.682 120.507 121.300 -0.186 0.000 3.211 13 W HA 0.350 5.010 4.660 0.001 0.000 0.292 13 W C 0.941 177.367 176.519 -0.154 0.000 1.268 13 W CA 0.058 57.314 57.345 -0.148 0.000 1.702 13 W CB 0.578 29.956 29.460 -0.138 0.000 1.092 13 W HN 0.359 nan 8.180 nan 0.000 0.643 14 G N 2.191 110.934 108.800 -0.095 0.000 2.221 14 G HA2 -0.308 3.652 3.960 0.001 0.000 0.265 14 G HA3 -0.308 3.652 3.960 0.001 0.000 0.265 14 G C 0.039 174.956 174.900 0.029 0.000 1.041 14 G CA 0.436 45.522 45.100 -0.023 0.000 0.807 14 G HN 0.432 nan 8.290 nan 0.000 0.502 15 R N -2.373 117.996 120.500 -0.219 0.000 2.716 15 R HA 0.610 4.951 4.340 0.001 0.000 0.271 15 R C -0.771 175.446 176.300 -0.139 0.000 1.028 15 R CA -1.184 54.917 56.100 0.001 0.000 0.883 15 R CB 0.715 31.067 30.300 0.088 0.000 1.250 15 R HN 0.184 nan 8.270 nan 0.000 0.465 16 H N 0.732 119.879 119.070 0.128 0.000 2.803 16 H HA 0.186 4.743 4.556 0.001 0.000 0.330 16 H C -0.417 174.960 175.328 0.082 0.000 1.057 16 H CA 0.418 56.545 56.048 0.132 0.000 1.458 16 H CB 0.841 30.702 29.762 0.164 0.000 1.470 16 H HN 0.287 nan 8.280 nan 0.000 0.560 17 E N 1.985 122.309 120.200 0.207 0.000 2.195 17 E HA 0.204 4.554 4.350 0.001 0.000 0.271 17 E C -0.352 176.397 176.600 0.248 0.000 0.923 17 E CA -0.755 55.746 56.400 0.168 0.000 0.790 17 E CB 1.757 31.544 29.700 0.146 0.000 1.155 17 E HN 0.529 nan 8.360 nan 0.000 0.402 18 T N 2.802 117.435 114.554 0.132 0.000 2.729 18 T HA 0.238 4.589 4.350 0.001 0.000 0.296 18 T C -0.524 174.248 174.700 0.120 0.000 0.928 18 T CA -0.119 62.069 62.100 0.147 0.000 1.045 18 T CB -0.264 68.642 68.868 0.064 0.000 0.902 18 T HN 0.155 nan 8.240 nan 0.000 0.500 19 Y N 3.002 123.337 120.300 0.060 0.000 2.335 19 Y HA 0.449 4.999 4.550 0.001 0.000 0.339 19 Y C 0.513 176.454 175.900 0.068 0.000 0.987 19 Y CA -1.282 56.855 58.100 0.062 0.000 1.140 19 Y CB 0.543 39.056 38.460 0.088 0.000 1.173 19 Y HN 0.517 nan 8.280 nan 0.000 0.486 20 I N 4.688 125.337 120.570 0.131 0.000 2.315 20 I HA 0.254 4.425 4.170 0.001 0.000 0.291 20 I C -0.684 175.499 176.117 0.110 0.000 1.006 20 I CA -0.785 60.572 61.300 0.094 0.000 1.265 20 I CB 0.845 38.867 38.000 0.038 0.000 1.387 20 I HN 0.201 nan 8.210 nan 0.000 0.475 21 V N 6.701 126.676 119.914 0.101 0.000 2.333 21 V HA 0.215 4.335 4.120 0.001 0.000 0.274 21 V C 0.149 176.223 176.094 -0.033 0.000 1.028 21 V CA -0.636 61.710 62.300 0.077 0.000 0.851 21 V CB 0.811 32.702 31.823 0.113 0.000 1.000 21 V HN 0.674 nan 8.190 nan 0.000 0.456 22 E N 5.430 125.608 120.200 -0.037 0.000 2.115 22 E HA 0.474 4.824 4.350 0.001 0.000 0.282 22 E C -1.014 175.449 176.600 -0.228 0.000 0.987 22 E CA -0.424 55.917 56.400 -0.098 0.000 0.797 22 E CB 1.739 31.477 29.700 0.063 0.000 1.086 22 E HN 0.547 nan 8.360 nan 0.000 0.397 23 L N 4.767 125.727 121.223 -0.438 0.000 2.272 23 L HA 0.400 4.740 4.340 0.001 0.000 0.289 23 L C 0.145 176.688 176.870 -0.544 0.000 1.032 23 L CA -0.470 54.025 54.840 -0.574 0.000 0.810 23 L CB 0.583 41.984 42.059 -1.096 0.000 1.205 23 L HN 0.465 nan 8.230 nan 0.000 0.422 24 H N 1.570 120.527 119.070 -0.188 0.000 2.834 24 H HA 0.187 4.743 4.556 0.001 0.000 0.369 24 H C 0.057 175.646 175.328 0.435 0.000 1.174 24 H CA -0.801 55.260 56.048 0.023 0.000 1.165 24 H CB 2.859 32.284 29.762 -0.561 0.000 1.820 24 H HN 0.467 nan 8.280 nan 0.000 0.558 25 K N 0.456 121.129 120.400 0.454 0.000 2.097 25 K HA -0.134 4.186 4.320 0.001 0.000 0.206 25 K C 0.340 177.145 176.600 0.343 0.000 1.049 25 K CA 1.831 58.285 56.287 0.278 0.000 0.933 25 K CB 0.159 32.684 32.500 0.043 0.000 0.717 25 K HN 0.414 nan 8.250 nan 0.000 0.442 26 D N -0.920 119.708 120.400 0.380 0.000 2.289 26 D HA 0.010 4.650 4.640 0.001 0.000 0.207 26 D C 0.091 176.779 176.300 0.648 0.000 0.966 26 D CA 0.784 55.055 54.000 0.452 0.000 0.868 26 D CB 0.218 41.265 40.800 0.412 0.000 0.943 26 D HN 0.381 nan 8.370 nan 0.000 0.514 30 I N 1.948 122.564 120.570 0.077 0.000 2.436 30 I HA 0.432 4.602 4.170 0.001 0.000 0.289 30 I C -0.271 175.887 176.117 0.068 0.000 1.010 30 I CA -0.289 61.076 61.300 0.108 0.000 1.098 30 I CB 1.870 39.952 38.000 0.136 0.000 1.266 30 I HN 0.332 nan 8.210 nan 0.000 0.434 34 A N -0.409 122.356 122.820 -0.091 0.000 2.229 34 A HA 0.667 4.988 4.320 0.001 0.000 0.211 34 A C 0.690 178.241 177.584 -0.054 0.000 1.193 34 A CA 0.646 52.645 52.037 -0.064 0.000 0.879 34 A CB 0.097 19.064 19.000 -0.054 0.000 0.911 34 A HN 0.850 nan 8.150 nan 0.000 0.492 35 V N 1.218 121.093 119.914 -0.065 0.000 2.607 35 V HA 0.475 4.595 4.120 0.001 0.000 0.289 35 V C -0.015 176.054 176.094 -0.042 0.000 1.053 35 V CA 0.050 62.322 62.300 -0.048 0.000 0.996 35 V CB 1.191 32.986 31.823 -0.046 0.000 0.995 35 V HN 0.288 nan 8.190 nan 0.000 0.476 36 T N 5.675 120.218 114.554 -0.018 0.000 2.921 36 T HA 0.634 4.985 4.350 0.001 0.000 0.297 36 T C -0.428 174.286 174.700 0.022 0.000 1.013 36 T CA -0.282 61.818 62.100 -0.000 0.000 0.990 36 T CB 1.372 70.238 68.868 -0.003 0.000 1.023 36 T HN 0.701 nan 8.240 nan 0.000 0.447 37 I N -0.139 120.464 120.570 0.056 0.000 2.910 37 I HA 0.895 5.065 4.170 0.001 0.000 0.310 37 I C -0.908 175.269 176.117 0.100 0.000 1.043 37 I CA -1.177 60.187 61.300 0.107 0.000 1.053 37 I CB 2.365 40.468 38.000 0.173 0.000 1.242 37 I HN 0.510 nan 8.210 nan 0.000 0.452 38 K N 3.152 123.600 120.400 0.079 0.000 2.525 38 K HA 0.785 5.106 4.320 0.001 0.000 0.254 38 K C -1.784 174.591 176.600 -0.375 0.000 0.934 38 K CA -0.539 55.678 56.287 -0.117 0.000 0.802 38 K CB 2.290 34.722 32.500 -0.112 0.000 1.295 38 K HN 0.944 nan 8.250 nan 0.000 0.433 39 A N 1.969 124.264 122.820 -0.875 0.000 2.330 39 A HA 0.662 4.982 4.320 0.001 0.000 0.327 39 A C -0.627 176.565 177.584 -0.654 0.000 1.155 39 A CA -0.534 50.761 52.037 -1.237 0.000 0.803 39 A CB 1.157 18.850 19.000 -2.178 0.000 1.208 39 A HN 0.761 nan 8.150 nan 0.000 0.477 40 T N -1.107 113.297 114.554 -0.251 0.000 2.893 40 T HA 0.550 4.900 4.350 0.001 0.000 0.291 40 T C -0.989 173.928 174.700 0.361 0.000 1.028 40 T CA -0.438 61.726 62.100 0.107 0.000 0.995 40 T CB 1.080 69.980 68.868 0.053 0.000 1.051 40 T HN 0.462 nan 8.240 nan 0.000 0.470 41 Y N 3.263 123.805 120.300 0.403 0.000 2.504 41 Y HA 0.429 4.979 4.550 0.001 0.000 0.351 41 Y C 1.095 177.078 175.900 0.138 0.000 0.988 41 Y CA -0.314 57.940 58.100 0.256 0.000 1.239 41 Y CB 0.309 38.867 38.460 0.163 0.000 1.128 41 Y HN 1.007 nan 8.280 nan 0.000 0.525 42 S N 2.418 118.046 115.700 -0.119 0.000 2.596 42 S HA 0.012 4.483 4.470 0.001 0.000 0.260 42 S C 1.275 175.845 174.600 -0.050 0.000 1.336 42 S CA -0.147 58.016 58.200 -0.062 0.000 0.993 42 S CB 0.991 64.140 63.200 -0.086 0.000 0.923 42 S HN 0.882 nan 8.310 nan 0.000 0.567 43 E N 0.674 120.871 120.200 -0.004 0.000 2.204 43 E HA -0.196 4.155 4.350 0.001 0.000 0.195 43 E C 1.195 177.789 176.600 -0.010 0.000 0.990 43 E CA 1.057 57.466 56.400 0.015 0.000 0.821 43 E CB -0.230 29.481 29.700 0.017 0.000 0.750 43 E HN 0.758 nan 8.360 nan 0.000 0.477 44 N N 0.365 119.037 118.700 -0.047 0.000 2.449 44 N HA -0.019 4.722 4.740 0.001 0.000 0.191 44 N C -0.695 174.755 175.510 -0.099 0.000 1.161 44 N CA 0.234 53.254 53.050 -0.050 0.000 0.863 44 N CB 0.296 38.758 38.487 -0.041 0.000 0.980 44 N HN 0.108 nan 8.380 nan 0.000 0.458 45 Q N -0.684 119.005 119.800 -0.186 0.000 2.487 45 Q HA -0.192 4.149 4.340 0.001 0.000 0.279 45 Q C -1.296 174.357 176.000 -0.578 0.000 1.228 45 Q CA 0.650 56.246 55.803 -0.345 0.000 0.873 45 Q CB -1.651 27.110 28.738 0.038 0.000 1.260 45 Q HN 0.395 nan 8.270 nan 0.000 0.471 46 D N 0.295 120.348 120.400 -0.578 0.000 2.350 46 D HA 0.410 5.050 4.640 0.001 0.000 0.245 46 D C -2.433 173.637 176.300 -0.383 0.000 1.036 46 D CA -1.889 51.893 54.000 -0.363 0.000 0.848 46 D CB 1.745 42.463 40.800 -0.136 0.000 1.307 46 D HN -0.159 nan 8.370 nan 0.000 0.469 47 P HA 0.224 nan 4.420 nan 0.000 0.271 47 P C -0.853 176.515 177.300 0.113 0.000 1.216 47 P CA -0.021 63.162 63.100 0.139 0.000 0.776 47 P CB 0.860 32.774 31.700 0.356 0.000 0.881 48 E N 1.493 121.728 120.200 0.058 0.000 2.278 48 E HA 0.324 4.674 4.350 0.001 0.000 0.272 48 E C -1.410 175.189 176.600 -0.002 0.000 0.890 48 E CA -0.492 55.954 56.400 0.077 0.000 0.770 48 E CB 0.953 30.677 29.700 0.040 0.000 1.212 48 E HN 0.341 nan 8.360 nan 0.000 0.415 49 W N 1.898 123.235 121.300 0.062 0.000 2.509 49 W HA 0.319 4.980 4.660 0.001 0.000 0.351 49 W C 0.606 177.134 176.519 0.014 0.000 1.107 49 W CA -0.440 56.927 57.345 0.036 0.000 1.264 49 W CB 1.321 30.804 29.460 0.038 0.000 1.312 49 W HN 0.436 nan 8.180 nan 0.000 0.608 50 S N 0.083 115.950 115.700 0.277 0.000 2.587 50 S HA -0.049 4.421 4.470 0.001 0.000 0.260 50 S C 0.981 175.674 174.600 0.155 0.000 1.353 50 S CA -0.129 58.167 58.200 0.159 0.000 0.995 50 S CB 0.915 64.187 63.200 0.120 0.000 0.912 50 S HN 0.608 nan 8.310 nan 0.000 0.568 51 E N 0.484 120.736 120.200 0.087 0.000 2.072 51 E HA -0.066 4.285 4.350 0.001 0.000 0.191 51 E C 0.507 177.136 176.600 0.048 0.000 0.985 51 E CA 1.102 57.538 56.400 0.060 0.000 0.801 51 E CB -0.122 29.601 29.700 0.037 0.000 0.750 51 E HN 0.759 nan 8.360 nan 0.000 0.452 52 E N 0.321 120.550 120.200 0.048 0.000 2.344 52 E HA 0.099 4.449 4.350 0.001 0.000 0.270 52 E C -0.612 176.007 176.600 0.031 0.000 1.021 52 E CA 0.062 56.480 56.400 0.030 0.000 0.887 52 E CB 0.689 30.406 29.700 0.027 0.000 0.997 52 E HN 0.220 nan 8.360 nan 0.000 0.429 53 T N 1.341 115.880 114.554 -0.025 0.000 2.938 53 T HA 0.245 4.595 4.350 0.001 0.000 0.285 53 T C 0.857 175.484 174.700 -0.123 0.000 1.028 53 T CA -0.894 61.142 62.100 -0.108 0.000 1.005 53 T CB 0.814 69.592 68.868 -0.150 0.000 1.157 53 T HN 0.375 nan 8.240 nan 0.000 0.550 54 L N 0.742 121.826 121.223 -0.231 0.000 2.046 54 L HA -0.050 4.290 4.340 0.001 0.000 0.208 54 L C 2.758 179.539 176.870 -0.148 0.000 1.077 54 L CA 1.782 56.494 54.840 -0.214 0.000 0.747 54 L CB -1.134 40.696 42.059 -0.382 0.000 0.896 54 L HN 0.666 nan 8.230 nan 0.000 0.432 55 Q N -0.143 119.566 119.800 -0.151 0.000 2.062 55 Q HA -0.256 4.084 4.340 0.001 0.000 0.209 55 Q C 1.983 177.939 176.000 -0.073 0.000 0.996 55 Q CA 2.056 57.797 55.803 -0.103 0.000 0.859 55 Q CB -0.737 27.955 28.738 -0.077 0.000 0.920 55 Q HN 0.570 nan 8.270 nan 0.000 0.415 56 D N 0.446 120.812 120.400 -0.058 0.000 2.126 56 D HA -0.118 4.523 4.640 0.001 0.000 0.190 56 D C 1.339 177.622 176.300 -0.029 0.000 1.001 56 D CA 0.696 54.675 54.000 -0.035 0.000 0.841 56 D CB -0.302 40.482 40.800 -0.026 0.000 0.949 56 D HN 0.232 nan 8.370 nan 0.000 0.446 60 N N 1.446 120.080 118.700 -0.109 0.000 2.453 60 N HA -0.029 4.711 4.740 0.001 0.000 0.183 60 N C 0.319 175.777 175.510 -0.085 0.000 1.041 60 N CA 1.226 54.235 53.050 -0.068 0.000 0.900 60 N CB 0.138 38.617 38.487 -0.013 0.000 0.961 60 N HN 0.172 nan 8.380 nan 0.000 0.443 61 D N -0.930 119.403 120.400 -0.113 0.000 2.363 61 D HA 0.151 4.791 4.640 0.001 0.000 0.214 61 D C -0.207 175.924 176.300 -0.283 0.000 1.093 61 D CA 0.121 54.042 54.000 -0.131 0.000 0.837 61 D CB 0.169 40.974 40.800 0.009 0.000 0.948 61 D HN -0.064 nan 8.370 nan 0.000 0.507 62 S N -0.628 114.858 115.700 -0.357 0.000 3.635 62 S HA -0.145 4.325 4.470 0.001 0.000 0.328 62 S C 0.149 174.379 174.600 -0.617 0.000 1.135 62 S CA 0.131 58.064 58.200 -0.444 0.000 0.942 62 S CB -1.316 61.747 63.200 -0.228 0.000 0.930 62 S HN 0.121 nan 8.310 nan 0.000 0.512 63 V N 1.664 121.168 119.914 -0.683 0.000 2.398 63 V HA 0.462 4.583 4.120 0.001 0.000 0.286 63 V C -0.337 175.322 176.094 -0.726 0.000 1.026 63 V CA -0.359 61.630 62.300 -0.519 0.000 0.868 63 V CB 1.024 32.681 31.823 -0.278 0.000 0.982 63 V HN 0.421 nan 8.190 nan 0.000 0.443 64 Y N 5.851 126.107 120.300 -0.074 0.000 2.863 64 Y HA 0.461 5.011 4.550 0.001 0.000 0.348 64 Y C -2.129 173.700 175.900 -0.117 0.000 1.028 64 Y CA -2.579 55.484 58.100 -0.062 0.000 1.213 64 Y CB 0.508 38.975 38.460 0.012 0.000 1.120 64 Y HN 0.522 nan 8.280 nan 0.000 0.598 65 P HA 0.311 nan 4.420 nan 0.000 0.278 65 P C -2.645 174.548 177.300 -0.179 0.000 1.266 65 P CA -1.972 61.006 63.100 -0.203 0.000 0.807 65 P CB 0.428 31.997 31.700 -0.219 0.000 1.094 66 P HA -0.023 nan 4.420 nan 0.000 0.266 66 P C 0.853 178.115 177.300 -0.062 0.000 1.193 66 P CA 0.287 63.290 63.100 -0.162 0.000 0.770 66 P CB 0.368 31.944 31.700 -0.206 0.000 0.836 67 E N 2.305 122.497 120.200 -0.013 0.000 2.209 67 E HA -0.177 4.173 4.350 0.001 0.000 0.196 67 E C 1.280 177.888 176.600 0.013 0.000 0.993 67 E CA 1.276 57.671 56.400 -0.008 0.000 0.819 67 E CB -0.842 28.859 29.700 0.001 0.000 0.745 67 E HN 0.527 nan 8.360 nan 0.000 0.477 68 I N -2.392 118.224 120.570 0.075 0.000 3.564 68 I HA 0.085 4.255 4.170 0.001 0.000 0.294 68 I C 1.634 177.852 176.117 0.168 0.000 1.289 68 I CA 0.513 61.885 61.300 0.120 0.000 1.325 68 I CB -0.560 37.541 38.000 0.169 0.000 1.039 68 I HN -0.212 nan 8.210 nan 0.000 0.474 69 T N 0.477 115.116 114.554 0.141 0.000 2.684 69 T HA -0.278 4.072 4.350 0.001 0.000 0.267 69 T C 1.759 176.605 174.700 0.243 0.000 1.036 69 T CA 2.197 64.428 62.100 0.218 0.000 1.148 69 T CB -0.295 68.624 68.868 0.085 0.000 0.863 69 T HN 0.610 nan 8.240 nan 0.000 0.436 70 Q N 0.881 120.682 119.800 0.002 0.000 2.170 70 Q HA -0.170 4.170 4.340 0.001 0.000 0.203 70 Q C 2.373 178.436 176.000 0.106 0.000 0.976 70 Q CA 1.210 56.932 55.803 -0.135 0.000 0.858 70 Q CB -0.188 28.254 28.738 -0.494 0.000 0.907 70 Q HN 0.473 nan 8.270 nan 0.000 0.433 71 N N 0.319 119.094 118.700 0.127 0.000 2.188 71 N HA -0.146 4.595 4.740 0.001 0.000 0.184 71 N C 1.833 177.544 175.510 0.335 0.000 1.018 71 N CA 0.937 54.123 53.050 0.226 0.000 0.858 71 N CB -0.110 38.469 38.487 0.152 0.000 0.989 71 N HN 0.337 nan 8.380 nan 0.000 0.426 72 L N -0.369 121.058 121.223 0.339 0.000 2.046 72 L HA -0.137 4.203 4.340 0.001 0.000 0.208 72 L C 2.207 179.301 176.870 0.373 0.000 1.077 72 L CA 1.021 56.061 54.840 0.333 0.000 0.747 72 L CB -0.689 41.549 42.059 0.300 0.000 0.896 72 L HN 0.048 nan 8.230 nan 0.000 0.432 73 F N 0.503 120.608 119.950 0.259 0.000 2.126 73 F HA -0.283 4.244 4.527 0.000 0.000 0.299 73 F C 2.857 178.907 175.800 0.417 0.000 1.096 73 F CA 1.794 59.969 58.000 0.292 0.000 1.255 73 F CB -0.591 38.581 39.000 0.287 0.000 0.997 73 F HN 0.151 nan 8.300 nan 0.000 0.479 74 Q N -0.678 119.557 119.800 0.725 0.000 2.020 74 Q HA -0.302 4.039 4.340 0.001 0.000 0.202 74 Q C 2.247 178.596 176.000 0.580 0.000 0.982 74 Q CA 2.067 58.333 55.803 0.772 0.000 0.838 74 Q CB -0.383 28.831 28.738 0.794 0.000 0.899 74 Q HN 0.516 nan 8.270 nan 0.000 0.423 75 H N -0.091 119.191 119.070 0.353 0.000 2.319 75 H HA -0.078 4.478 4.556 0.001 0.000 0.299 75 H C 1.758 177.201 175.328 0.192 0.000 1.092 75 H CA 2.203 58.386 56.048 0.225 0.000 1.302 75 H CB -0.404 29.456 29.762 0.163 0.000 1.373 75 H HN 0.397 nan 8.280 nan 0.000 0.497 76 A N 0.313 123.197 122.820 0.107 0.000 1.892 76 A HA -0.232 4.088 4.320 0.001 0.000 0.218 76 A C 2.403 180.067 177.584 0.133 0.000 1.188 76 A CA 1.829 53.882 52.037 0.027 0.000 0.631 76 A CB -1.592 17.422 19.000 0.023 0.000 0.822 76 A HN 0.791 nan 8.150 nan 0.000 0.447 77 W N 0.690 122.029 121.300 0.065 0.000 2.355 77 W HA -0.135 4.526 4.660 0.001 0.000 0.309 77 W C 1.753 178.375 176.519 0.173 0.000 1.206 77 W CA 1.767 59.182 57.345 0.117 0.000 1.284 77 W CB -0.602 28.925 29.460 0.112 0.000 1.145 77 W HN 0.237 nan 8.180 nan 0.000 0.502 78 L N 0.601 121.716 121.223 -0.179 0.000 2.079 78 L HA -0.212 4.128 4.340 0.001 0.000 0.210 78 L C 2.596 179.297 176.870 -0.280 0.000 1.081 78 L CA 1.531 56.123 54.840 -0.413 0.000 0.752 78 L CB -0.856 41.110 42.059 -0.156 0.000 0.896 78 L HN -0.007 nan 8.230 nan 0.000 0.433 79 E N -0.866 119.211 120.200 -0.205 0.000 2.112 79 E HA -0.221 4.130 4.350 0.001 0.000 0.190 79 E C 1.767 178.324 176.600 -0.072 0.000 0.979 79 E CA 1.014 57.307 56.400 -0.178 0.000 0.814 79 E CB -0.263 29.276 29.700 -0.268 0.000 0.762 79 E HN 0.575 nan 8.360 nan 0.000 0.460 80 W N 3.303 124.494 121.300 -0.181 0.000 2.355 80 W HA -0.213 4.448 4.660 0.001 0.000 0.309 80 W C 2.350 178.782 176.519 -0.145 0.000 1.206 80 W CA 2.510 59.783 57.345 -0.121 0.000 1.284 80 W CB -0.056 29.377 29.460 -0.046 0.000 1.145 80 W HN -0.008 nan 8.180 nan 0.000 0.502 81 R N 1.314 121.731 120.500 -0.139 0.000 2.152 81 R HA -0.170 4.171 4.340 0.001 0.000 0.232 81 R C 1.666 177.694 176.300 -0.454 0.000 1.117 81 R CA 1.948 57.765 56.100 -0.472 0.000 0.981 81 R CB -1.081 28.968 30.300 -0.418 0.000 0.870 81 R HN 0.358 nan 8.270 nan 0.000 0.451 82 K N -0.278 119.929 120.400 -0.321 0.000 2.410 82 K HA 0.223 4.544 4.320 0.001 0.000 0.200 82 K C 0.588 177.122 176.600 -0.109 0.000 1.023 82 K CA 0.391 56.580 56.287 -0.165 0.000 1.149 82 K CB 0.690 33.085 32.500 -0.174 0.000 0.859 82 K HN 0.307 nan 8.250 nan 0.000 0.514 83 G N 0.483 109.137 108.800 -0.243 0.000 2.176 83 G HA2 -0.364 3.596 3.960 0.001 0.000 0.253 83 G HA3 -0.364 3.596 3.960 0.001 0.000 0.253 83 G C 0.923 175.689 174.900 -0.224 0.000 0.979 83 G CA 0.200 45.121 45.100 -0.298 0.000 0.641 83 G HN 0.512 nan 8.290 nan 0.000 0.530 84 A N -0.782 121.939 122.820 -0.166 0.000 2.066 84 A HA 0.620 4.940 4.320 0.001 0.000 0.218 84 A C 1.043 178.585 177.584 -0.071 0.000 1.157 84 A CA 1.236 53.208 52.037 -0.110 0.000 0.670 84 A CB 0.069 19.015 19.000 -0.089 0.000 0.804 84 A HN 0.836 nan 8.150 nan 0.000 0.453 85 L N 0.625 121.817 121.223 -0.052 0.000 2.408 85 L HA 0.370 4.711 4.340 0.001 0.000 0.268 85 L C -1.011 175.896 176.870 0.062 0.000 0.986 85 L CA -1.156 53.706 54.840 0.036 0.000 0.820 85 L CB 2.136 44.270 42.059 0.126 0.000 1.303 85 L HN 0.329 nan 8.230 nan 0.000 0.411 86 D N 0.472 120.915 120.400 0.072 0.000 2.478 86 D HA 0.122 4.763 4.640 0.001 0.000 0.269 86 D C 0.557 177.015 176.300 0.263 0.000 1.232 86 D CA -0.476 53.584 54.000 0.101 0.000 1.059 86 D CB 0.517 41.339 40.800 0.036 0.000 1.104 86 D HN 0.276 nan 8.370 nan 0.000 0.566 87 N N -0.323 118.534 118.700 0.263 0.000 2.104 87 N HA -0.174 4.566 4.740 0.001 0.000 0.190 87 N C 1.117 176.689 175.510 0.103 0.000 1.024 87 N CA 1.167 54.367 53.050 0.250 0.000 0.853 87 N CB -0.409 38.197 38.487 0.197 0.000 1.008 87 N HN 0.606 nan 8.380 nan 0.000 0.424 88 D N 0.830 121.276 120.400 0.075 0.000 2.149 88 D HA -0.110 4.530 4.640 0.001 0.000 0.201 88 D C 1.160 177.478 176.300 0.030 0.000 0.972 88 D CA 0.747 54.769 54.000 0.037 0.000 0.835 88 D CB 0.324 41.140 40.800 0.027 0.000 0.966 88 D HN 0.358 nan 8.370 nan 0.000 0.476 89 E N 0.140 120.369 120.200 0.048 0.000 2.072 89 E HA -0.114 4.236 4.350 0.001 0.000 0.191 89 E C 2.215 178.832 176.600 0.029 0.000 0.985 89 E CA 0.427 56.849 56.400 0.036 0.000 0.801 89 E CB 0.045 29.770 29.700 0.041 0.000 0.750 89 E HN 0.063 nan 8.360 nan 0.000 0.452 90 V N 1.151 121.098 119.914 0.056 0.000 2.490 90 V HA -0.251 3.869 4.120 0.001 0.000 0.250 90 V C 1.985 178.041 176.094 -0.063 0.000 1.061 90 V CA 2.278 64.577 62.300 -0.002 0.000 1.064 90 V CB -0.429 31.366 31.823 -0.047 0.000 0.670 90 V HN 0.346 nan 8.190 nan 0.000 0.461 91 T N 0.415 114.937 114.554 -0.053 0.000 2.674 91 T HA -0.154 4.197 4.350 0.001 0.000 0.265 91 T C 2.055 176.730 174.700 -0.041 0.000 1.039 91 T CA 1.491 63.557 62.100 -0.056 0.000 1.150 91 T CB -0.272 68.575 68.868 -0.035 0.000 0.864 91 T HN 0.369 nan 8.240 nan 0.000 0.427 92 R N 1.361 121.848 120.500 -0.023 0.000 2.081 92 R HA -0.005 4.335 4.340 0.001 0.000 0.235 92 R C 2.359 178.643 176.300 -0.026 0.000 1.131 92 R CA 1.064 57.153 56.100 -0.017 0.000 0.960 92 R CB -0.686 29.609 30.300 -0.007 0.000 0.856 92 R HN 0.468 nan 8.270 nan 0.000 0.436 93 E N 0.864 121.046 120.200 -0.030 0.000 2.072 93 E HA -0.082 4.268 4.350 0.001 0.000 0.191 93 E C 2.287 178.844 176.600 -0.072 0.000 0.985 93 E CA 0.672 57.050 56.400 -0.035 0.000 0.801 93 E CB -0.262 29.426 29.700 -0.020 0.000 0.750 93 E HN 0.302 nan 8.360 nan 0.000 0.452 94 L N 0.866 122.020 121.223 -0.114 0.000 2.093 94 L HA -0.166 4.174 4.340 0.001 0.000 0.208 94 L C 2.337 179.124 176.870 -0.138 0.000 1.085 94 L CA 1.099 55.812 54.840 -0.212 0.000 0.755 94 L CB -0.298 41.614 42.059 -0.246 0.000 0.904 94 L HN 0.116 nan 8.230 nan 0.000 0.435 95 E N 0.049 120.210 120.200 -0.065 0.000 2.153 95 E HA -0.221 4.129 4.350 0.001 0.000 0.194 95 E C 2.306 178.911 176.600 0.008 0.000 0.988 95 E CA 0.965 57.355 56.400 -0.017 0.000 0.811 95 E CB -0.087 29.610 29.700 -0.006 0.000 0.746 95 E HN 0.490 nan 8.360 nan 0.000 0.466 96 L N 0.407 121.629 121.223 -0.002 0.000 2.083 96 L HA -0.168 4.172 4.340 0.001 0.000 0.209 96 L C 2.412 179.328 176.870 0.076 0.000 1.083 96 L CA 0.650 55.504 54.840 0.024 0.000 0.752 96 L CB -0.369 41.687 42.059 -0.005 0.000 0.899 96 L HN 0.064 nan 8.230 nan 0.000 0.433 97 V N 0.093 120.035 119.914 0.047 0.000 2.358 97 V HA -0.260 3.861 4.120 0.001 0.000 0.246 97 V C 2.784 178.995 176.094 0.195 0.000 1.047 97 V CA 1.752 64.141 62.300 0.148 0.000 1.035 97 V CB -0.908 30.919 31.823 0.007 0.000 0.658 97 V HN 0.467 nan 8.190 nan 0.000 0.452 98 A N -0.525 122.356 122.820 0.102 0.000 1.908 98 A HA -0.330 3.991 4.320 0.001 0.000 0.218 98 A C 2.278 179.938 177.584 0.127 0.000 1.181 98 A CA 2.231 54.334 52.037 0.110 0.000 0.627 98 A CB -0.602 18.449 19.000 0.085 0.000 0.818 98 A HN 0.616 nan 8.150 nan 0.000 0.445 99 Q N -1.862 118.018 119.800 0.132 0.000 2.096 99 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 99 Q C 1.900 178.025 176.000 0.209 0.000 0.982 99 Q CA 2.025 57.913 55.803 0.141 0.000 0.850 99 Q CB -0.310 28.495 28.738 0.110 0.000 0.901 99 Q HN 0.790 nan 8.270 nan 0.000 0.422 100 W N 0.487 121.802 121.300 0.025 0.000 2.333 100 W HA -0.202 4.458 4.660 0.001 0.000 0.316 100 W C 1.956 178.494 176.519 0.032 0.000 1.215 100 W CA 1.541 58.902 57.345 0.027 0.000 1.278 100 W CB -0.801 28.676 29.460 0.028 0.000 1.154 100 W HN 0.008 nan 8.180 nan 0.000 0.486 101 V N 1.297 121.219 119.914 0.013 0.000 2.392 101 V HA -0.372 3.748 4.120 0.001 0.000 0.249 101 V C 1.987 178.025 176.094 -0.095 0.000 1.059 101 V CA 2.475 64.675 62.300 -0.168 0.000 1.051 101 V CB -1.116 30.652 31.823 -0.092 0.000 0.658 101 V HN 0.287 nan 8.190 nan 0.000 0.455 102 N N -0.455 118.251 118.700 0.010 0.000 2.188 102 N HA -0.149 4.591 4.740 0.001 0.000 0.184 102 N C 1.880 177.396 175.510 0.010 0.000 1.018 102 N CA 0.973 54.045 53.050 0.036 0.000 0.858 102 N CB -0.133 38.415 38.487 0.103 0.000 0.989 102 N HN 0.474 nan 8.380 nan 0.000 0.426 103 K N 0.638 121.059 120.400 0.035 0.000 2.057 103 K HA -0.074 4.246 4.320 0.001 0.000 0.207 103 K C 1.979 178.571 176.600 -0.012 0.000 1.049 103 K CA 0.830 57.140 56.287 0.038 0.000 0.931 103 K CB -0.148 32.425 32.500 0.123 0.000 0.714 103 K HN -0.009 nan 8.250 nan 0.000 0.440 104 V N 1.238 121.097 119.914 -0.092 0.000 2.287 104 V HA -0.300 3.821 4.120 0.001 0.000 0.248 104 V C 2.163 178.208 176.094 -0.081 0.000 1.053 104 V CA 2.242 64.456 62.300 -0.142 0.000 1.027 104 V CB -0.678 30.950 31.823 -0.325 0.000 0.646 104 V HN 0.424 nan 8.190 nan 0.000 0.447 105 T N -0.679 113.833 114.554 -0.069 0.000 2.708 105 T HA -0.247 4.104 4.350 0.001 0.000 0.266 105 T C 1.892 176.567 174.700 -0.042 0.000 1.037 105 T CA 1.768 63.847 62.100 -0.035 0.000 1.146 105 T CB -0.292 68.582 68.868 0.009 0.000 0.865 105 T HN 0.665 nan 8.240 nan 0.000 0.435 106 E N 0.922 121.091 120.200 -0.051 0.000 2.160 106 E HA -0.125 4.225 4.350 0.001 0.000 0.195 106 E C 1.857 178.429 176.600 -0.047 0.000 0.991 106 E CA 1.053 57.411 56.400 -0.071 0.000 0.810 106 E CB -0.128 29.530 29.700 -0.070 0.000 0.742 106 E HN 0.492 nan 8.360 nan 0.000 0.466 107 A N 0.734 123.535 122.820 -0.032 0.000 2.275 107 A HA 0.098 4.419 4.320 0.001 0.000 0.212 107 A C 0.590 178.161 177.584 -0.022 0.000 1.201 107 A CA -0.292 51.736 52.037 -0.016 0.000 0.843 107 A CB 0.008 19.009 19.000 0.001 0.000 0.873 107 A HN 0.003 nan 8.150 nan 0.000 0.492 108 K N 1.485 121.855 120.400 -0.050 0.000 2.550 108 K HA 0.076 4.396 4.320 0.001 0.000 0.280 108 K C -2.431 174.146 176.600 -0.037 0.000 0.987 108 K CA -0.958 55.282 56.287 -0.079 0.000 1.048 108 K CB 0.189 32.551 32.500 -0.230 0.000 0.879 108 K HN 0.124 nan 8.250 nan 0.000 0.491 109 P HA -0.041 nan 4.420 nan 0.000 0.264 109 P C -0.504 176.900 177.300 0.173 0.000 1.193 109 P CA 0.188 63.339 63.100 0.085 0.000 0.763 109 P CB 0.355 32.021 31.700 -0.058 0.000 0.810 110 N N -0.113 118.699 118.700 0.187 0.000 2.451 110 N HA 0.037 4.777 4.740 0.001 0.000 0.271 110 N C -0.441 175.189 175.510 0.199 0.000 1.410 110 N CA -0.423 52.727 53.050 0.167 0.000 0.884 110 N CB -0.365 38.165 38.487 0.071 0.000 1.332 110 N HN 0.277 nan 8.380 nan 0.000 0.498 111 S N -0.466 115.413 115.700 0.298 0.000 2.589 111 S HA 0.117 4.588 4.470 0.001 0.000 0.265 111 S C 0.646 175.369 174.600 0.205 0.000 1.342 111 S CA -0.129 58.214 58.200 0.238 0.000 1.005 111 S CB 1.121 64.485 63.200 0.274 0.000 0.909 111 S HN 0.020 nan 8.310 nan 0.000 0.555 112 D N 0.561 121.044 120.400 0.139 0.000 2.149 112 D HA -0.130 4.511 4.640 0.001 0.000 0.194 112 D C 1.315 177.680 176.300 0.108 0.000 1.001 112 D CA 1.404 55.467 54.000 0.105 0.000 0.849 112 D CB -0.481 40.365 40.800 0.077 0.000 0.939 112 D HN 0.630 nan 8.370 nan 0.000 0.449 113 F N -0.272 119.643 119.950 -0.058 0.000 2.069 113 F HA -0.173 4.354 4.527 0.000 0.000 0.298 113 F C 2.100 177.828 175.800 -0.120 0.000 1.113 113 F CA 1.593 59.476 58.000 -0.195 0.000 1.214 113 F CB -0.622 38.124 39.000 -0.424 0.000 0.978 113 F HN 0.005 nan 8.300 nan 0.000 0.474 114 W N 0.406 121.788 121.300 0.138 0.000 2.402 114 W HA -0.049 4.611 4.660 0.001 0.000 0.286 114 W C 2.591 179.215 176.519 0.175 0.000 1.221 114 W CA 0.752 58.182 57.345 0.141 0.000 1.257 114 W CB -0.352 29.318 29.460 0.349 0.000 1.120 114 W HN -0.149 nan 8.180 nan 0.000 0.551 115 R N 0.697 121.373 120.500 0.295 0.000 2.127 115 R HA -0.149 4.192 4.340 0.001 0.000 0.238 115 R C 1.898 178.260 176.300 0.103 0.000 1.134 115 R CA 1.459 57.654 56.100 0.160 0.000 0.975 115 R CB -0.317 30.041 30.300 0.097 0.000 0.865 115 R HN 0.150 nan 8.270 nan 0.000 0.447 116 K N -1.052 119.373 120.400 0.042 0.000 2.211 116 K HA -0.183 4.138 4.320 0.001 0.000 0.203 116 K C 1.528 178.154 176.600 0.044 0.000 1.050 116 K CA 1.160 57.444 56.287 -0.006 0.000 0.945 116 K CB -0.047 32.400 32.500 -0.089 0.000 0.732 116 K HN 0.218 nan 8.250 nan 0.000 0.451 117 Y N 0.115 120.399 120.300 -0.026 0.000 2.343 117 Y HA 0.036 4.586 4.550 0.000 0.000 0.294 117 Y C 0.425 176.459 175.900 0.224 0.000 1.122 117 Y CA 0.072 58.192 58.100 0.032 0.000 1.173 117 Y CB 0.569 39.023 38.460 -0.010 0.000 1.077 117 Y HN 0.010 nan 8.280 nan 0.000 0.542 118 F N 0.000 119.940 119.950 -0.017 0.000 2.286 118 F HA 0.000 4.527 4.527 0.000 0.000 0.279 118 F CA 0.000 57.931 58.000 -0.116 0.000 1.383 118 F CB 0.000 38.856 39.000 -0.240 0.000 1.145 118 F HN 0.000 nan 8.300 nan 0.000 0.574