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 2e5l_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKF 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.485 176.600 -0.191 0.000 0.988 11 K CA 0.000 56.117 56.287 -0.283 0.000 0.838 11 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 12 R N 0.926 121.344 120.500 -0.138 0.000 2.504 12 R HA 0.049 4.389 4.340 0.000 0.000 0.341 12 R C -0.766 175.570 176.300 0.060 0.000 0.905 12 R CA -0.345 55.767 56.100 0.020 0.000 1.133 12 R CB 0.794 31.187 30.300 0.155 0.000 1.704 12 R HN 0.524 nan 8.270 nan 0.000 0.503 13 Q N 0.552 120.375 119.800 0.039 0.000 2.420 13 Q HA -0.131 4.209 4.340 0.000 0.000 0.367 13 Q C -0.779 175.265 176.000 0.074 0.000 1.369 13 Q CA 0.735 56.568 55.803 0.050 0.000 1.080 13 Q CB -1.593 27.157 28.738 0.020 0.000 1.223 13 Q HN 0.115 nan 8.270 nan 0.000 0.315 14 V N 1.006 120.986 119.914 0.110 0.000 2.271 14 V HA 0.519 4.639 4.120 0.000 0.000 0.259 14 V C 0.840 176.976 176.094 0.069 0.000 1.030 14 V CA -0.099 62.254 62.300 0.088 0.000 0.957 14 V CB 1.004 32.888 31.823 0.100 0.000 1.186 14 V HN 0.650 nan 8.190 nan 0.000 0.471 15 A N 2.832 125.683 122.820 0.051 0.000 2.455 15 A HA 0.510 4.830 4.320 0.000 0.000 0.244 15 A C 0.984 178.587 177.584 0.031 0.000 1.099 15 A CA 0.634 52.695 52.037 0.039 0.000 0.786 15 A CB -0.037 18.980 19.000 0.029 0.000 1.051 15 A HN 2.100 nan 8.150 nan 0.000 0.508 16 S N -1.434 114.281 115.700 0.025 0.000 4.237 16 S HA 0.179 4.649 4.470 0.000 0.000 0.446 16 S C 0.235 174.846 174.600 0.017 0.000 0.818 16 S CA 0.540 58.750 58.200 0.017 0.000 1.265 16 S CB -1.671 61.536 63.200 0.013 0.000 2.027 16 S HN 2.563 nan 8.310 nan 0.000 0.438 17 G N 3.006 111.814 108.800 0.015 0.000 2.921 17 G HA2 0.712 4.672 3.960 0.000 0.000 0.291 17 G HA3 0.712 4.672 3.960 0.000 0.000 0.291 17 G C -1.038 173.868 174.900 0.010 0.000 1.370 17 G CA -1.463 43.647 45.100 0.017 0.000 0.847 17 G HN 0.823 nan 8.290 nan 0.000 0.532 18 R N -0.758 119.756 120.500 0.024 0.000 2.540 18 R HA 0.664 5.004 4.340 0.000 0.000 0.287 18 R C -0.539 175.786 176.300 0.041 0.000 0.980 18 R CA -0.461 55.639 56.100 0.001 0.000 0.966 18 R CB 1.994 32.294 30.300 -0.000 0.000 1.106 18 R HN 0.568 nan 8.270 nan 0.000 0.480 19 A N 3.079 125.890 122.820 -0.014 0.000 2.586 19 A HA 0.342 4.662 4.320 0.000 0.000 0.320 19 A C -1.298 176.306 177.584 0.032 0.000 1.281 19 A CA -0.586 51.477 52.037 0.043 0.000 0.775 19 A CB 0.169 19.181 19.000 0.020 0.000 1.122 19 A HN 0.661 nan 8.150 nan 0.000 0.470 20 Y N 1.532 121.848 120.300 0.026 0.000 2.377 20 Y HA 0.413 4.963 4.550 0.000 0.000 0.330 20 Y C 0.473 176.404 175.900 0.052 0.000 1.108 20 Y CA 0.250 58.371 58.100 0.034 0.000 1.308 20 Y CB 0.913 39.389 38.460 0.027 0.000 1.216 20 Y HN 0.492 nan 8.280 nan 0.000 0.518 21 I N 4.159 124.846 120.570 0.195 0.000 2.437 21 I HA 0.108 4.278 4.170 0.000 0.000 0.279 21 I C -0.837 175.376 176.117 0.160 0.000 1.028 21 I CA -0.629 60.755 61.300 0.140 0.000 1.142 21 I CB 0.788 38.828 38.000 0.066 0.000 1.266 21 I HN 0.600 nan 8.210 nan 0.000 0.461 22 H N 6.300 125.413 119.070 0.072 0.000 2.818 22 H HA 0.621 5.177 4.556 0.000 0.000 0.269 22 H C -0.241 175.100 175.328 0.021 0.000 1.277 22 H CA -0.346 55.729 56.048 0.045 0.000 1.290 22 H CB 0.636 30.416 29.762 0.030 0.000 1.479 22 H HN 0.692 nan 8.280 nan 0.000 0.507 23 A N 3.750 126.386 122.820 -0.308 0.000 2.316 23 A HA 0.569 4.889 4.320 0.000 0.000 0.284 23 A C 0.016 177.358 177.584 -0.405 0.000 1.115 23 A CA -0.037 51.824 52.037 -0.294 0.000 0.812 23 A CB 0.772 19.662 19.000 -0.184 0.000 1.064 23 A HN 0.671 nan 8.150 nan 0.000 0.489 24 S N -0.267 115.271 115.700 -0.270 0.000 2.806 24 S HA 0.579 5.049 4.470 0.000 0.000 0.306 24 S C -0.545 173.957 174.600 -0.163 0.000 1.167 24 S CA -0.334 57.756 58.200 -0.184 0.000 0.847 24 S CB 0.535 63.684 63.200 -0.085 0.000 1.216 24 S HN 0.553 nan 8.310 nan 0.000 0.532 25 Y N 0.934 121.214 120.300 -0.035 0.000 2.485 25 Y HA 0.457 5.007 4.550 0.000 0.000 0.260 25 Y C 1.448 177.343 175.900 -0.008 0.000 1.173 25 Y CA -0.158 57.932 58.100 -0.017 0.000 1.252 25 Y CB 0.487 38.941 38.460 -0.011 0.000 1.123 25 Y HN 0.492 nan 8.280 nan 0.000 0.524 26 N N -0.143 118.626 118.700 0.115 0.000 2.067 26 N HA 0.063 4.803 4.740 0.000 0.000 0.227 26 N C -0.953 174.591 175.510 0.058 0.000 1.348 26 N CA 0.270 53.368 53.050 0.081 0.000 0.879 26 N CB 0.803 39.336 38.487 0.077 0.000 1.109 26 N HN 0.209 nan 8.380 nan 0.000 0.501 27 N N -0.633 118.091 118.700 0.039 0.000 4.526 27 N HA 0.021 4.761 4.740 0.000 0.000 0.186 27 N C -2.068 173.456 175.510 0.023 0.000 1.053 27 N CA -0.020 53.058 53.050 0.046 0.000 1.091 27 N CB 0.472 39.003 38.487 0.073 0.000 1.605 27 N HN -0.274 nan 8.380 nan 0.000 0.717 28 T N 3.419 117.991 114.554 0.030 0.000 2.824 28 T HA 0.752 5.102 4.350 0.000 0.000 0.280 28 T C 0.045 174.792 174.700 0.079 0.000 0.995 28 T CA -0.524 61.588 62.100 0.019 0.000 1.009 28 T CB 0.319 69.187 68.868 -0.001 0.000 0.955 28 T HN 0.525 nan 8.240 nan 0.000 0.452 29 I N -0.274 120.365 120.570 0.114 0.000 3.239 29 I HA 0.953 5.123 4.170 0.000 0.000 0.314 29 I C -1.599 174.614 176.117 0.160 0.000 1.126 29 I CA -1.264 60.132 61.300 0.160 0.000 0.973 29 I CB 2.183 40.300 38.000 0.194 0.000 1.252 29 I HN 0.341 nan 8.210 nan 0.000 0.463 30 V N 0.798 120.819 119.914 0.178 0.000 3.012 30 V HA 0.616 4.736 4.120 0.000 0.000 0.307 30 V C -0.681 175.534 176.094 0.203 0.000 1.166 30 V CA -0.297 62.102 62.300 0.165 0.000 0.974 30 V CB 2.234 34.127 31.823 0.117 0.000 1.040 30 V HN 0.949 nan 8.190 nan 0.000 0.428 31 T N 4.770 119.438 114.554 0.189 0.000 2.916 31 T HA 0.634 4.984 4.350 0.000 0.000 0.298 31 T C -1.017 173.786 174.700 0.172 0.000 1.031 31 T CA -0.382 61.831 62.100 0.188 0.000 0.993 31 T CB 1.589 70.509 68.868 0.087 0.000 1.045 31 T HN 0.349 nan 8.240 nan 0.000 0.454 32 I N 2.789 123.435 120.570 0.127 0.000 2.355 32 I HA 0.450 4.620 4.170 0.000 0.000 0.288 32 I C 0.597 176.755 176.117 0.069 0.000 0.999 32 I CA -0.453 60.901 61.300 0.089 0.000 1.163 32 I CB 1.053 39.069 38.000 0.027 0.000 1.316 32 I HN 0.620 nan 8.210 nan 0.000 0.454 33 T N 4.343 118.963 114.554 0.109 0.000 2.949 33 T HA 0.497 4.847 4.350 0.000 0.000 0.287 33 T C -0.570 174.165 174.700 0.058 0.000 1.034 33 T CA -0.562 61.587 62.100 0.082 0.000 1.018 33 T CB 1.423 70.373 68.868 0.137 0.000 1.135 33 T HN 0.643 nan 8.240 nan 0.000 0.532 34 D N 2.031 122.453 120.400 0.037 0.000 2.348 34 D HA 0.349 4.989 4.640 0.000 0.000 0.249 34 D C -1.866 174.459 176.300 0.041 0.000 1.110 34 D CA -2.055 51.963 54.000 0.030 0.000 0.967 34 D CB 0.032 40.844 40.800 0.020 0.000 1.139 34 D HN 0.148 nan 8.370 nan 0.000 0.466 35 P HA -0.220 nan 4.420 nan 0.000 0.220 35 P C 0.554 177.874 177.300 0.034 0.000 1.155 35 P CA 1.612 64.730 63.100 0.029 0.000 0.880 35 P CB 0.115 31.828 31.700 0.022 0.000 0.790 36 D N -2.767 117.652 120.400 0.032 0.000 2.219 36 D HA 0.015 4.655 4.640 0.000 0.000 0.205 36 D C 1.603 177.927 176.300 0.040 0.000 0.970 36 D CA 1.760 55.778 54.000 0.030 0.000 0.851 36 D CB -0.477 40.336 40.800 0.022 0.000 0.943 36 D HN 0.243 nan 8.370 nan 0.000 0.488 37 G N -0.486 108.346 108.800 0.054 0.000 2.227 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.168 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.168 37 G C -0.095 174.825 174.900 0.033 0.000 1.006 37 G CA -0.475 44.669 45.100 0.073 0.000 0.684 37 G HN 0.280 nan 8.290 nan 0.000 0.489 38 N N 3.187 121.899 118.700 0.020 0.000 2.422 38 N HA 0.477 5.217 4.740 0.000 0.000 0.264 38 N C -2.334 173.177 175.510 0.002 0.000 1.063 38 N CA -1.149 51.901 53.050 0.000 0.000 0.959 38 N CB 1.678 40.166 38.487 0.002 0.000 1.087 38 N HN 0.120 nan 8.380 nan 0.000 0.483 39 P HA -0.022 nan 4.420 nan 0.000 0.267 39 P C 0.098 177.393 177.300 -0.009 0.000 1.205 39 P CA 0.284 63.387 63.100 0.006 0.000 0.765 39 P CB 0.958 32.661 31.700 0.006 0.000 0.828 40 I N 1.244 121.781 120.570 -0.055 0.000 2.499 40 I HA 0.075 4.245 4.170 0.000 0.000 0.243 40 I C 1.214 177.208 176.117 -0.204 0.000 1.085 40 I CA 1.075 62.260 61.300 -0.192 0.000 1.422 40 I CB -0.189 37.612 38.000 -0.332 0.000 1.165 40 I HN 0.329 nan 8.210 nan 0.000 0.440 41 T N 2.104 116.575 114.554 -0.139 0.000 2.993 41 T HA 0.382 4.732 4.350 0.000 0.000 0.312 41 T C -2.123 172.585 174.700 0.013 0.000 1.115 41 T CA -0.648 61.381 62.100 -0.118 0.000 1.027 41 T CB 1.195 69.945 68.868 -0.197 0.000 1.116 41 T HN 0.337 nan 8.240 nan 0.000 0.464 42 W N 2.814 124.084 121.300 -0.051 0.000 2.702 42 W HA 0.798 5.458 4.660 -0.000 0.000 0.331 42 W C -1.245 175.264 176.519 -0.017 0.000 1.049 42 W CA -1.020 56.307 57.345 -0.030 0.000 1.230 42 W CB 1.173 30.611 29.460 -0.036 0.000 1.408 42 W HN 0.599 nan 8.180 nan 0.000 0.492 43 S N 2.094 117.915 115.700 0.201 0.000 2.532 43 S HA 0.559 5.029 4.470 0.000 0.000 0.299 43 S C 0.016 174.768 174.600 0.253 0.000 1.105 43 S CA -0.217 58.025 58.200 0.071 0.000 1.018 43 S CB 1.434 64.614 63.200 -0.034 0.000 1.021 43 S HN 0.621 nan 8.310 nan 0.000 0.483 44 S N 3.472 119.340 115.700 0.279 0.000 2.505 44 S HA 0.728 5.198 4.470 0.000 0.000 0.273 44 S C 1.124 175.813 174.600 0.149 0.000 1.123 44 S CA 0.060 58.417 58.200 0.261 0.000 1.006 44 S CB 0.404 63.809 63.200 0.342 0.000 1.243 44 S HN 0.815 nan 8.310 nan 0.000 0.498 45 G N -0.561 108.325 108.800 0.144 0.000 2.727 45 G HA2 0.330 4.290 3.960 0.000 0.000 0.203 45 G HA3 0.330 4.290 3.960 0.000 0.000 0.203 45 G C 1.225 176.204 174.900 0.132 0.000 1.117 45 G CA 0.321 45.497 45.100 0.126 0.000 0.817 45 G HN 0.938 nan 8.290 nan 0.000 0.553 46 G N 0.322 109.203 108.800 0.135 0.000 2.776 46 G HA2 0.091 4.051 3.960 0.000 0.000 0.209 46 G HA3 0.091 4.051 3.960 0.000 0.000 0.209 46 G C 1.250 176.204 174.900 0.089 0.000 1.145 46 G CA 0.810 45.982 45.100 0.120 0.000 0.791 46 G HN 0.310 nan 8.290 nan 0.000 0.530 47 V N 0.211 120.174 119.914 0.082 0.000 3.174 47 V HA 0.157 4.277 4.120 0.000 0.000 0.254 47 V C 2.471 178.547 176.094 -0.030 0.000 1.120 47 V CA 0.481 62.797 62.300 0.026 0.000 1.114 47 V CB -0.059 31.762 31.823 -0.002 0.000 0.756 47 V HN 0.415 nan 8.190 nan 0.000 0.467 48 I N 0.124 120.677 120.570 -0.029 0.000 2.233 48 I HA 0.094 4.264 4.170 0.000 0.000 0.243 48 I C 1.976 178.007 176.117 -0.143 0.000 1.093 48 I CA 1.629 62.877 61.300 -0.086 0.000 1.380 48 I CB -0.244 37.704 38.000 -0.086 0.000 1.067 48 I HN 0.443 nan 8.210 nan 0.000 0.413 49 G N -1.715 106.995 108.800 -0.150 0.000 3.847 49 G HA2 -0.018 3.942 3.960 0.000 0.000 0.189 49 G HA3 -0.018 3.942 3.960 0.000 0.000 0.189 49 G C -0.004 174.816 174.900 -0.134 0.000 0.907 49 G CA -0.573 44.408 45.100 -0.198 0.000 0.893 49 G HN 0.145 nan 8.290 nan 0.000 0.379 50 Y N 1.515 121.837 120.300 0.037 0.000 2.480 50 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 50 Y C 1.614 177.539 175.900 0.042 0.000 1.220 50 Y CA 0.480 58.607 58.100 0.044 0.000 1.430 50 Y CB 0.975 39.468 38.460 0.055 0.000 1.311 50 Y HN -0.041 nan 8.280 nan 0.000 0.575 51 K N 1.149 121.689 120.400 0.233 0.000 2.440 51 K HA 0.240 4.560 4.320 0.000 0.000 0.207 51 K C 0.736 177.395 176.600 0.098 0.000 1.112 51 K CA 0.292 56.659 56.287 0.134 0.000 1.036 51 K CB 1.313 33.873 32.500 0.099 0.000 0.935 51 K HN 0.914 nan 8.250 nan 0.000 0.564 52 G N 0.035 108.887 108.800 0.087 0.000 3.385 52 G HA2 -0.089 3.871 3.960 0.000 0.000 0.179 52 G HA3 -0.089 3.871 3.960 0.000 0.000 0.179 52 G C 0.537 175.457 174.900 0.032 0.000 1.433 52 G CA 0.155 45.287 45.100 0.053 0.000 1.086 52 G HN -0.025 nan 8.290 nan 0.000 0.763 53 S N 0.128 115.835 115.700 0.013 0.000 2.465 53 S HA -0.066 4.404 4.470 0.000 0.000 0.241 53 S C 2.296 176.875 174.600 -0.036 0.000 1.000 53 S CA 1.459 59.657 58.200 -0.003 0.000 0.964 53 S CB -0.325 62.869 63.200 -0.010 0.000 0.763 53 S HN 0.339 nan 8.310 nan 0.000 0.512 54 R N 0.947 121.404 120.500 -0.070 0.000 2.092 54 R HA 0.018 4.358 4.340 0.000 0.000 0.231 54 R C 2.188 178.410 176.300 -0.130 0.000 1.119 54 R CA 1.160 57.137 56.100 -0.205 0.000 0.970 54 R CB -0.390 29.664 30.300 -0.410 0.000 0.864 54 R HN 0.519 nan 8.270 nan 0.000 0.440 55 K N -0.230 120.171 120.400 0.001 0.000 2.147 55 K HA -0.077 4.243 4.320 0.000 0.000 0.205 55 K C 2.061 178.680 176.600 0.032 0.000 1.049 55 K CA 1.289 57.610 56.287 0.057 0.000 0.936 55 K CB -0.260 32.293 32.500 0.087 0.000 0.722 55 K HN 0.251 nan 8.250 nan 0.000 0.446 56 G N 0.919 109.728 108.800 0.015 0.000 2.509 56 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 56 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 56 G C 0.663 175.565 174.900 0.002 0.000 1.124 56 G CA 0.338 45.445 45.100 0.011 0.000 0.776 56 G HN 0.222 nan 8.290 nan 0.000 0.547 57 T N 1.655 116.207 114.554 -0.003 0.000 2.932 57 T HA 0.231 4.581 4.350 0.000 0.000 0.312 57 T C -0.472 174.257 174.700 0.048 0.000 1.071 57 T CA -0.993 61.115 62.100 0.013 0.000 1.128 57 T CB 1.502 70.365 68.868 -0.007 0.000 0.984 57 T HN -0.009 nan 8.240 nan 0.000 0.549 58 P HA -0.132 nan 4.420 nan 0.000 0.220 58 P C 1.008 178.379 177.300 0.118 0.000 1.148 58 P CA 1.052 64.190 63.100 0.063 0.000 0.803 58 P CB -0.014 31.718 31.700 0.054 0.000 0.782 59 Y N 1.584 121.889 120.300 0.009 0.000 2.200 59 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 59 Y C 2.676 178.620 175.900 0.073 0.000 1.137 59 Y CA 1.420 59.543 58.100 0.038 0.000 1.163 59 Y CB -1.099 37.384 38.460 0.038 0.000 0.988 59 Y HN -0.067 nan 8.280 nan 0.000 0.518 60 A N 0.404 123.316 122.820 0.154 0.000 1.908 60 A HA -0.189 4.131 4.320 0.000 0.000 0.218 60 A C 2.430 180.038 177.584 0.041 0.000 1.181 60 A CA 2.220 54.330 52.037 0.123 0.000 0.627 60 A CB -1.488 17.583 19.000 0.119 0.000 0.818 60 A HN 0.570 nan 8.150 nan 0.000 0.445 61 A N -1.126 121.712 122.820 0.030 0.000 1.898 61 A HA -0.170 4.150 4.320 0.000 0.000 0.216 61 A C 2.180 179.754 177.584 -0.017 0.000 1.181 61 A CA 1.718 53.762 52.037 0.012 0.000 0.620 61 A CB -0.592 18.413 19.000 0.009 0.000 0.819 61 A HN 0.665 nan 8.150 nan 0.000 0.442 62 Q N -0.212 119.563 119.800 -0.041 0.000 1.985 62 Q HA -0.208 4.133 4.340 0.000 0.000 0.207 62 Q C 2.060 177.992 176.000 -0.113 0.000 0.996 62 Q CA 2.040 57.799 55.803 -0.073 0.000 0.851 62 Q CB -0.320 28.363 28.738 -0.092 0.000 0.921 62 Q HN 0.673 nan 8.270 nan 0.000 0.418 63 L N 0.113 121.214 121.223 -0.204 0.000 2.013 63 L HA -0.259 4.081 4.340 0.000 0.000 0.212 63 L C 2.636 179.454 176.870 -0.086 0.000 1.073 63 L CA 1.244 55.975 54.840 -0.181 0.000 0.753 63 L CB -0.829 41.095 42.059 -0.225 0.000 0.890 63 L HN 0.367 nan 8.230 nan 0.000 0.432 64 A N -0.077 122.717 122.820 -0.044 0.000 1.917 64 A HA -0.231 4.089 4.320 0.000 0.000 0.219 64 A C 2.510 180.094 177.584 -0.000 0.000 1.182 64 A CA 2.090 54.126 52.037 -0.002 0.000 0.633 64 A CB -0.721 18.301 19.000 0.036 0.000 0.819 64 A HN 0.460 nan 8.150 nan 0.000 0.448 65 A N -0.310 122.506 122.820 -0.007 0.000 1.841 65 A HA 0.005 4.325 4.320 0.000 0.000 0.214 65 A C 2.190 179.767 177.584 -0.012 0.000 1.195 65 A CA 1.417 53.454 52.037 0.000 0.000 0.611 65 A CB -0.754 18.245 19.000 -0.002 0.000 0.835 65 A HN 0.452 nan 8.150 nan 0.000 0.443 66 L N -0.567 120.638 121.223 -0.029 0.000 1.990 66 L HA -0.253 4.087 4.340 0.000 0.000 0.213 66 L C 2.366 179.218 176.870 -0.031 0.000 1.072 66 L CA 2.096 56.918 54.840 -0.031 0.000 0.755 66 L CB -0.656 41.378 42.059 -0.042 0.000 0.889 66 L HN 0.474 nan 8.230 nan 0.000 0.432 67 D N -0.563 119.811 120.400 -0.044 0.000 2.350 67 D HA -0.105 4.535 4.640 0.000 0.000 0.216 67 D C 1.889 178.163 176.300 -0.044 0.000 0.968 67 D CA 0.874 54.845 54.000 -0.048 0.000 0.894 67 D CB 0.250 41.011 40.800 -0.065 0.000 0.909 67 D HN 0.304 nan 8.370 nan 0.000 0.520 68 A N -0.378 122.424 122.820 -0.029 0.000 2.123 68 A HA 0.359 4.679 4.320 0.000 0.000 0.214 68 A C 2.116 179.694 177.584 -0.010 0.000 1.152 68 A CA 1.050 53.075 52.037 -0.020 0.000 0.728 68 A CB -0.174 18.832 19.000 0.010 0.000 0.814 68 A HN 0.262 nan 8.150 nan 0.000 0.464 69 A N 0.173 122.989 122.820 -0.006 0.000 1.943 69 A HA 0.080 4.400 4.320 0.000 0.000 0.213 69 A C 1.928 179.517 177.584 0.009 0.000 1.181 69 A CA 1.088 53.128 52.037 0.004 0.000 0.653 69 A CB -0.249 18.753 19.000 0.004 0.000 0.833 69 A HN 0.414 nan 8.150 nan 0.000 0.451 70 K N 0.363 120.763 120.400 -0.000 0.000 2.211 70 K HA -0.137 4.183 4.320 0.000 0.000 0.204 70 K C 1.583 178.196 176.600 0.021 0.000 1.047 70 K CA 1.507 57.797 56.287 0.004 0.000 0.935 70 K CB -0.112 32.382 32.500 -0.010 0.000 0.728 70 K HN 0.405 nan 8.250 nan 0.000 0.452 71 K N -0.237 120.173 120.400 0.016 0.000 2.365 71 K HA 0.057 4.377 4.320 0.000 0.000 0.197 71 K C 1.912 178.578 176.600 0.110 0.000 1.042 71 K CA 0.641 56.955 56.287 0.046 0.000 0.987 71 K CB 0.316 32.806 32.500 -0.018 0.000 0.779 71 K HN 0.086 nan 8.250 nan 0.000 0.484 72 A N 1.058 123.917 122.820 0.064 0.000 1.943 72 A HA -0.014 4.306 4.320 0.000 0.000 0.213 72 A C 1.998 179.664 177.584 0.137 0.000 1.181 72 A CA 0.522 52.606 52.037 0.079 0.000 0.653 72 A CB -0.097 18.916 19.000 0.021 0.000 0.833 72 A HN 0.060 nan 8.150 nan 0.000 0.451 73 M N 0.193 119.845 119.600 0.087 0.000 2.346 73 M HA -0.081 4.399 4.480 0.000 0.000 0.263 73 M C 2.173 178.518 176.300 0.075 0.000 1.064 73 M CA 1.381 56.721 55.300 0.066 0.000 1.083 73 M CB -1.538 31.084 32.600 0.036 0.000 1.399 73 M HN 0.465 nan 8.290 nan 0.000 0.435 74 A N -1.076 121.813 122.820 0.115 0.000 2.066 74 A HA -0.089 4.231 4.320 0.000 0.000 0.218 74 A C 1.280 178.847 177.584 -0.028 0.000 1.157 74 A CA 0.878 52.944 52.037 0.049 0.000 0.670 74 A CB -0.585 18.459 19.000 0.073 0.000 0.804 74 A HN 0.478 nan 8.150 nan 0.000 0.453 75 Y N -0.701 119.596 120.300 -0.006 0.000 2.524 75 Y HA 0.382 4.932 4.550 -0.000 0.000 0.266 75 Y C 1.645 177.546 175.900 0.001 0.000 1.180 75 Y CA -0.241 57.858 58.100 -0.001 0.000 1.244 75 Y CB -0.052 38.410 38.460 0.003 0.000 1.125 75 Y HN 0.384 nan 8.280 nan 0.000 0.524 76 G N 0.264 109.130 108.800 0.110 0.000 2.179 76 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 76 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 76 G C 0.304 175.244 174.900 0.068 0.000 1.010 76 G CA -0.205 44.934 45.100 0.065 0.000 0.736 76 G HN 0.107 nan 8.290 nan 0.000 0.513 77 M N 0.032 119.682 119.600 0.084 0.000 2.269 77 M HA 0.175 4.655 4.480 0.000 0.000 0.350 77 M C 1.343 177.665 176.300 0.037 0.000 1.429 77 M CA 0.927 56.262 55.300 0.058 0.000 1.063 77 M CB 0.772 33.404 32.600 0.053 0.000 1.841 77 M HN 0.532 nan 8.290 nan 0.000 0.455 78 Q N 1.377 121.194 119.800 0.028 0.000 2.652 78 Q HA 0.128 4.468 4.340 0.000 0.000 0.211 78 Q C 0.351 176.359 176.000 0.014 0.000 0.858 78 Q CA 0.109 55.924 55.803 0.019 0.000 0.895 78 Q CB 0.488 29.236 28.738 0.017 0.000 1.194 78 Q HN 0.743 nan 8.270 nan 0.000 0.645 79 S N 0.283 115.990 115.700 0.012 0.000 2.610 79 S HA 0.507 4.977 4.470 0.000 0.000 0.273 79 S C -0.655 173.948 174.600 0.005 0.000 1.274 79 S CA -0.483 57.721 58.200 0.007 0.000 1.023 79 S CB 0.923 64.126 63.200 0.005 0.000 0.962 79 S HN 0.088 nan 8.310 nan 0.000 0.523 80 V N 3.199 123.112 119.914 -0.001 0.000 3.000 80 V HA 0.339 4.459 4.120 0.000 0.000 0.300 80 V C -1.654 174.428 176.094 -0.020 0.000 1.251 80 V CA -0.979 61.317 62.300 -0.007 0.000 0.972 80 V CB 2.400 34.221 31.823 -0.003 0.000 1.065 80 V HN 0.915 nan 8.190 nan 0.000 0.431 81 D N 1.872 122.251 120.400 -0.035 0.000 2.217 81 D HA 0.605 5.245 4.640 0.000 0.000 0.243 81 D C -0.543 175.708 176.300 -0.082 0.000 1.054 81 D CA -0.190 53.777 54.000 -0.055 0.000 0.838 81 D CB 2.152 42.913 40.800 -0.064 0.000 1.162 81 D HN 0.312 nan 8.370 nan 0.000 0.472 82 V N 3.733 123.602 119.914 -0.075 0.000 2.407 82 V HA 0.385 4.505 4.120 0.000 0.000 0.278 82 V C 0.132 176.152 176.094 -0.124 0.000 1.037 82 V CA -0.571 61.679 62.300 -0.084 0.000 0.900 82 V CB 1.018 32.814 31.823 -0.045 0.000 0.983 82 V HN 0.469 nan 8.190 nan 0.000 0.459 83 I N 5.786 126.247 120.570 -0.182 0.000 2.410 83 I HA 0.432 4.602 4.170 0.000 0.000 0.286 83 I C -0.270 175.801 176.117 -0.077 0.000 1.009 83 I CA -0.851 60.324 61.300 -0.209 0.000 1.111 83 I CB 1.987 39.678 38.000 -0.516 0.000 1.262 83 I HN 0.500 nan 8.210 nan 0.000 0.443 84 V N 4.295 124.192 119.914 -0.029 0.000 2.472 84 V HA 0.637 4.757 4.120 0.000 0.000 0.290 84 V C -0.206 175.916 176.094 0.046 0.000 1.037 84 V CA -0.568 61.741 62.300 0.014 0.000 0.908 84 V CB 1.594 33.415 31.823 -0.004 0.000 0.985 84 V HN 0.653 nan 8.190 nan 0.000 0.454 85 R N 3.586 124.131 120.500 0.075 0.000 2.358 85 R HA 0.705 5.045 4.340 0.000 0.000 0.309 85 R C 0.424 176.736 176.300 0.020 0.000 1.026 85 R CA 0.407 56.567 56.100 0.101 0.000 0.909 85 R CB 0.879 31.321 30.300 0.237 0.000 1.153 85 R HN 1.679 nan 8.270 nan 0.000 0.515 86 G N 1.292 110.095 108.800 0.006 0.000 2.685 86 G HA2 -0.233 3.727 3.960 0.000 0.000 0.387 86 G HA3 -0.233 3.727 3.960 0.000 0.000 0.387 86 G C -0.994 173.863 174.900 -0.073 0.000 1.324 86 G CA -0.848 44.231 45.100 -0.035 0.000 0.878 86 G HN 0.377 nan 8.290 nan 0.000 0.527 87 T N 0.925 115.416 114.554 -0.106 0.000 2.792 87 T HA 0.753 5.103 4.350 0.000 0.000 0.280 87 T C 0.750 175.236 174.700 -0.356 0.000 0.990 87 T CA 0.603 62.602 62.100 -0.167 0.000 0.960 87 T CB 1.422 70.226 68.868 -0.106 0.000 0.939 87 T HN 1.638 nan 8.240 nan 0.000 0.439 88 G N 0.953 109.537 108.800 -0.360 0.000 3.222 88 G HA2 0.702 4.662 3.960 0.000 0.000 0.263 88 G HA3 0.702 4.662 3.960 0.000 0.000 0.263 88 G C -1.339 173.336 174.900 -0.375 0.000 1.312 88 G CA -0.809 44.015 45.100 -0.460 0.000 0.934 88 G HN 0.822 nan 8.290 nan 0.000 0.577 89 A N -0.681 121.986 122.820 -0.255 0.000 2.540 89 A HA 0.666 4.986 4.320 0.000 0.000 0.340 89 A C 0.711 178.251 177.584 -0.073 0.000 1.424 89 A CA 0.385 52.341 52.037 -0.135 0.000 0.940 89 A CB -0.373 18.584 19.000 -0.072 0.000 1.149 89 A HN 2.470 nan 8.150 nan 0.000 0.505 90 G N 1.736 110.499 108.800 -0.062 0.000 2.245 90 G HA2 -0.171 3.789 3.960 0.000 0.000 0.130 90 G HA3 -0.171 3.789 3.960 0.000 0.000 0.130 90 G C 0.817 175.695 174.900 -0.036 0.000 1.040 90 G CA 0.254 45.336 45.100 -0.030 0.000 0.713 90 G HN 0.801 nan 8.290 nan 0.000 0.488 91 R N -0.075 120.392 120.500 -0.054 0.000 2.070 91 R HA -0.072 4.268 4.340 0.000 0.000 0.233 91 R C 2.161 178.445 176.300 -0.026 0.000 1.137 91 R CA 2.106 58.177 56.100 -0.049 0.000 0.945 91 R CB -0.184 30.080 30.300 -0.061 0.000 0.845 91 R HN 0.413 nan 8.270 nan 0.000 0.430 92 E N 0.617 120.804 120.200 -0.022 0.000 2.035 92 E HA -0.236 4.114 4.350 0.000 0.000 0.204 92 E C 2.123 178.721 176.600 -0.004 0.000 1.025 92 E CA 1.977 58.371 56.400 -0.011 0.000 0.835 92 E CB -0.111 29.584 29.700 -0.008 0.000 0.764 92 E HN 0.311 nan 8.360 nan 0.000 0.457 93 Q N -0.524 119.277 119.800 0.002 0.000 2.290 93 Q HA -0.261 4.079 4.340 0.000 0.000 0.211 93 Q C 2.093 178.097 176.000 0.006 0.000 0.991 93 Q CA 1.487 57.297 55.803 0.011 0.000 0.893 93 Q CB -0.378 28.374 28.738 0.024 0.000 0.913 93 Q HN 0.360 nan 8.270 nan 0.000 0.428 94 A N 0.795 123.615 122.820 0.000 0.000 1.873 94 A HA -0.128 4.192 4.320 0.000 0.000 0.215 94 A C 2.116 179.701 177.584 0.002 0.000 1.186 94 A CA 0.964 53.002 52.037 0.001 0.000 0.616 94 A CB -0.500 18.502 19.000 0.003 0.000 0.823 94 A HN 0.285 nan 8.150 nan 0.000 0.442 95 I N -0.810 119.760 120.570 -0.001 0.000 2.163 95 I HA -0.249 3.921 4.170 0.000 0.000 0.240 95 I C 2.617 178.733 176.117 -0.001 0.000 1.081 95 I CA 1.396 62.695 61.300 -0.002 0.000 1.353 95 I CB -0.473 37.523 38.000 -0.006 0.000 1.054 95 I HN 0.265 nan 8.210 nan 0.000 0.407 96 R N 0.998 121.499 120.500 0.001 0.000 2.200 96 R HA -0.143 4.197 4.340 0.000 0.000 0.234 96 R C 2.333 178.635 176.300 0.005 0.000 1.127 96 R CA 1.195 57.297 56.100 0.004 0.000 0.989 96 R CB -0.456 29.848 30.300 0.007 0.000 0.869 96 R HN 0.420 nan 8.270 nan 0.000 0.459 97 A N 1.443 124.265 122.820 0.003 0.000 1.841 97 A HA -0.101 4.219 4.320 0.000 0.000 0.214 97 A C 2.133 179.717 177.584 -0.000 0.000 1.195 97 A CA 0.996 53.033 52.037 -0.000 0.000 0.611 97 A CB -0.550 18.446 19.000 -0.006 0.000 0.835 97 A HN 0.174 nan 8.150 nan 0.000 0.443 98 L N -0.464 120.760 121.223 0.001 0.000 2.187 98 L HA -0.227 4.113 4.340 0.000 0.000 0.213 98 L C 2.271 179.142 176.870 0.001 0.000 1.100 98 L CA 1.164 56.005 54.840 0.001 0.000 0.765 98 L CB -0.673 41.387 42.059 0.002 0.000 0.904 98 L HN 0.496 nan 8.230 nan 0.000 0.437 99 Q N -0.334 119.467 119.800 0.001 0.000 2.491 99 Q HA 0.044 4.384 4.340 0.000 0.000 0.214 99 Q C 1.292 177.294 176.000 0.003 0.000 0.970 99 Q CA 0.635 56.439 55.803 0.001 0.000 0.960 99 Q CB 0.169 28.908 28.738 0.001 0.000 0.996 99 Q HN 0.555 nan 8.270 nan 0.000 0.524 100 A N -0.647 122.175 122.820 0.003 0.000 2.732 100 A HA 0.036 4.356 4.320 0.000 0.000 0.201 100 A C 1.688 179.274 177.584 0.003 0.000 1.390 100 A CA 0.202 52.242 52.037 0.004 0.000 1.064 100 A CB 0.033 19.037 19.000 0.006 0.000 1.348 100 A HN 0.270 nan 8.150 nan 0.000 0.565 101 S N -0.841 114.860 115.700 0.002 0.000 2.399 101 S HA 0.297 4.767 4.470 0.000 0.000 0.231 101 S C 1.586 176.188 174.600 0.003 0.000 1.022 101 S CA 1.683 59.884 58.200 0.001 0.000 0.983 101 S CB -0.157 63.043 63.200 0.000 0.000 0.803 101 S HN 1.998 nan 8.310 nan 0.000 0.480 102 G N 0.100 108.903 108.800 0.004 0.000 2.273 102 G HA2 -0.073 3.888 3.960 0.000 0.000 0.162 102 G HA3 -0.073 3.888 3.960 0.000 0.000 0.162 102 G C -0.187 174.717 174.900 0.006 0.000 1.006 102 G CA -0.233 44.871 45.100 0.005 0.000 0.704 102 G HN 0.435 nan 8.290 nan 0.000 0.487 103 L N 0.987 122.214 121.223 0.006 0.000 2.357 103 L HA 0.546 4.886 4.340 0.000 0.000 0.273 103 L C 0.778 177.650 176.870 0.004 0.000 1.080 103 L CA -0.721 54.123 54.840 0.007 0.000 0.803 103 L CB 1.605 43.669 42.059 0.007 0.000 1.174 103 L HN 0.238 nan 8.230 nan 0.000 0.443 104 Q N 1.727 121.530 119.800 0.004 0.000 2.307 104 Q HA 0.247 4.587 4.340 0.000 0.000 0.259 104 Q C -1.120 174.879 176.000 -0.001 0.000 0.998 104 Q CA -0.436 55.368 55.803 0.002 0.000 0.923 104 Q CB 1.256 29.996 28.738 0.002 0.000 1.196 104 Q HN 0.424 nan 8.270 nan 0.000 0.416 105 V N 6.751 126.664 119.914 -0.003 0.000 2.353 105 V HA 0.054 4.174 4.120 0.000 0.000 0.264 105 V C 0.849 176.937 176.094 -0.009 0.000 1.049 105 V CA -0.370 61.926 62.300 -0.007 0.000 0.896 105 V CB 0.831 32.649 31.823 -0.007 0.000 1.025 105 V HN 0.829 nan 8.190 nan 0.000 0.475 106 K N 3.170 123.563 120.400 -0.012 0.000 1.978 106 K HA 0.032 4.352 4.320 0.000 0.000 0.221 106 K C 0.780 177.371 176.600 -0.016 0.000 1.036 106 K CA 1.214 57.493 56.287 -0.013 0.000 0.996 106 K CB -0.129 32.362 32.500 -0.016 0.000 0.755 106 K HN 0.783 nan 8.250 nan 0.000 0.445 107 S N -0.325 115.362 115.700 -0.023 0.000 2.540 107 S HA 0.524 4.994 4.470 0.000 0.000 0.275 107 S C -0.159 174.421 174.600 -0.033 0.000 1.123 107 S CA -0.989 57.197 58.200 -0.024 0.000 0.907 107 S CB 1.478 64.665 63.200 -0.021 0.000 1.081 107 S HN 0.182 nan 8.310 nan 0.000 0.476 108 I N 2.309 122.862 120.570 -0.028 0.000 2.416 108 I HA 0.390 4.560 4.170 0.000 0.000 0.288 108 I C -0.656 175.440 176.117 -0.035 0.000 1.051 108 I CA -0.723 60.558 61.300 -0.033 0.000 1.375 108 I CB 1.097 39.083 38.000 -0.023 0.000 1.407 108 I HN 0.411 nan 8.210 nan 0.000 0.516 109 V N 4.549 124.434 119.914 -0.048 0.000 2.555 109 V HA 0.294 4.414 4.120 0.000 0.000 0.302 109 V C -0.589 175.484 176.094 -0.035 0.000 1.038 109 V CA -0.635 61.638 62.300 -0.045 0.000 0.887 109 V CB 2.003 33.784 31.823 -0.070 0.000 0.991 109 V HN 0.753 nan 8.190 nan 0.000 0.434 110 D N 2.154 122.543 120.400 -0.018 0.000 2.440 110 D HA 0.466 5.106 4.640 0.000 0.000 0.239 110 D C -0.775 175.528 176.300 0.006 0.000 1.084 110 D CA -0.208 53.788 54.000 -0.005 0.000 0.843 110 D CB 1.530 42.330 40.800 -0.000 0.000 1.097 110 D HN 0.631 nan 8.370 nan 0.000 0.531 111 D N 2.864 123.274 120.400 0.016 0.000 2.879 111 D HA 0.178 4.818 4.640 0.000 0.000 0.351 111 D C -0.917 175.412 176.300 0.050 0.000 1.239 111 D CA -0.367 53.651 54.000 0.031 0.000 0.771 111 D CB 0.475 41.291 40.800 0.028 0.000 1.176 111 D HN 0.200 nan 8.370 nan 0.000 0.496 112 T N 2.539 117.121 114.554 0.046 0.000 2.851 112 T HA 0.268 4.618 4.350 0.000 0.000 0.298 112 T C -2.124 172.612 174.700 0.060 0.000 0.977 112 T CA -0.961 61.172 62.100 0.056 0.000 1.126 112 T CB 1.215 70.108 68.868 0.043 0.000 0.916 112 T HN 0.224 nan 8.240 nan 0.000 0.529 113 P HA 0.177 nan 4.420 nan 0.000 0.268 113 P C -0.646 176.694 177.300 0.066 0.000 1.282 113 P CA -0.185 62.949 63.100 0.057 0.000 0.880 113 P CB 0.328 32.059 31.700 0.053 0.000 0.971 114 V N 6.453 126.419 119.914 0.085 0.000 2.370 114 V HA 0.415 4.535 4.120 0.000 0.000 0.283 114 V C -2.279 173.913 176.094 0.163 0.000 1.023 114 V CA -2.316 60.056 62.300 0.121 0.000 0.857 114 V CB 1.105 33.011 31.823 0.137 0.000 0.985 114 V HN 0.348 nan 8.190 nan 0.000 0.443 115 P HA 0.373 nan 4.420 nan 0.000 0.272 115 P C -0.841 176.671 177.300 0.353 0.000 1.240 115 P CA -0.145 63.038 63.100 0.138 0.000 0.791 115 P CB 0.322 32.077 31.700 0.092 0.000 0.978 116 H N 1.044 120.126 119.070 0.019 0.000 2.507 116 H HA 0.270 4.826 4.556 0.000 0.000 0.281 116 H C -0.528 174.809 175.328 0.016 0.000 1.160 116 H CA -0.595 55.462 56.048 0.016 0.000 0.981 116 H CB -1.209 28.561 29.762 0.013 0.000 1.665 116 H HN 0.313 nan 8.280 nan 0.000 0.554 117 N N 0.379 119.160 118.700 0.135 0.000 2.438 117 N HA -0.109 4.631 4.740 0.000 0.000 0.279 117 N C 0.535 176.085 175.510 0.067 0.000 1.343 117 N CA 0.851 53.950 53.050 0.081 0.000 0.632 117 N CB -0.718 37.803 38.487 0.058 0.000 0.902 117 N HN 0.674 nan 8.380 nan 0.000 0.518 118 G N -0.004 108.831 108.800 0.057 0.000 2.474 118 G HA2 0.177 4.137 3.960 0.000 0.000 0.182 118 G HA3 0.177 4.137 3.960 0.000 0.000 0.182 118 G C 0.128 175.049 174.900 0.035 0.000 1.702 118 G CA 0.269 45.393 45.100 0.041 0.000 0.708 118 G HN 0.568 nan 8.290 nan 0.000 0.753 119 C N 1.974 121.293 119.300 0.032 0.000 2.585 119 C HA 0.514 4.974 4.460 0.000 0.000 0.406 119 C C 1.059 176.072 174.990 0.038 0.000 1.312 119 C CA -0.583 58.451 59.018 0.027 0.000 1.924 119 C CB -0.133 27.618 27.740 0.019 0.000 2.578 119 C HN 0.511 nan 8.230 nan 0.000 0.580 120 R N 5.417 125.939 120.500 0.037 0.000 2.402 120 R HA 0.128 4.468 4.340 0.000 0.000 0.331 120 R C -1.427 174.899 176.300 0.043 0.000 1.040 120 R CA -0.669 55.462 56.100 0.052 0.000 0.980 120 R CB 0.176 30.504 30.300 0.047 0.000 0.967 120 R HN 0.637 nan 8.270 nan 0.000 0.440 121 P HA -0.085 nan 4.420 nan 0.000 0.270 121 P C -0.998 176.267 177.300 -0.058 0.000 1.221 121 P CA 0.171 63.286 63.100 0.025 0.000 0.788 121 P CB 0.561 32.317 31.700 0.094 0.000 0.904 122 K N 0.526 120.848 120.400 -0.129 0.000 2.179 122 K HA 0.205 4.525 4.320 0.000 0.000 0.238 122 K C 1.316 177.664 176.600 -0.420 0.000 1.033 122 K CA -0.911 55.258 56.287 -0.195 0.000 0.926 122 K CB 0.745 33.166 32.500 -0.131 0.000 1.151 122 K HN 0.185 nan 8.250 nan 0.000 0.492 123 K N 0.720 120.904 120.400 -0.361 0.000 2.031 123 K HA -0.261 4.059 4.320 0.000 0.000 0.228 123 K C 0.319 176.487 176.600 -0.721 0.000 1.050 123 K CA 2.012 58.024 56.287 -0.459 0.000 0.980 123 K CB -0.205 32.160 32.500 -0.225 0.000 0.738 123 K HN 0.515 nan 8.250 nan 0.000 0.451 124 K N 1.201 121.343 120.400 -0.430 0.000 2.262 124 K HA 0.057 4.377 4.320 0.000 0.000 0.288 124 K C -0.596 175.809 176.600 -0.326 0.000 1.090 124 K CA -0.426 55.663 56.287 -0.329 0.000 0.918 124 K CB 0.043 32.451 32.500 -0.154 0.000 1.139 124 K HN -0.042 nan 8.250 nan 0.000 0.462 125 F N 0.000 119.936 119.950 -0.023 0.000 2.286 125 F HA 0.000 4.527 4.527 0.000 0.000 0.279 125 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 125 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574