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 1d4m_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSTQKTG AHETXXXXXX XSIIHYTNIN YYKDAASNSA NRQDFTQDPS DATA SEQUENCE KFTEPVKDVM IKSLPALN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.877 174.900 -0.038 0.000 0.946 2 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 3 A N 2.070 124.869 122.820 -0.035 0.000 2.354 3 A HA 0.763 5.083 4.320 -0.000 0.000 0.269 3 A C 0.355 177.901 177.584 -0.063 0.000 1.109 3 A CA -0.180 51.830 52.037 -0.045 0.000 0.800 3 A CB 0.705 19.690 19.000 -0.026 0.000 1.045 3 A HN 0.641 nan 8.150 nan 0.000 0.489 4 Q N 0.588 120.337 119.800 -0.085 0.000 2.256 4 Q HA 0.552 4.891 4.340 -0.000 0.000 0.257 4 Q C -1.201 174.700 176.000 -0.166 0.000 0.936 4 Q CA -0.539 55.196 55.803 -0.112 0.000 0.903 4 Q CB 2.221 30.893 28.738 -0.110 0.000 1.263 4 Q HN 0.490 nan 8.270 nan 0.000 0.440 5 V N 2.417 122.227 119.914 -0.173 0.000 2.444 5 V HA 0.542 4.662 4.120 -0.000 0.000 0.294 5 V C -0.470 175.475 176.094 -0.249 0.000 1.022 5 V CA -0.402 61.772 62.300 -0.210 0.000 0.850 5 V CB 1.389 33.137 31.823 -0.126 0.000 0.992 5 V HN 0.925 nan 8.190 nan 0.000 0.426 6 S N 2.071 117.527 115.700 -0.407 0.000 2.661 6 S HA 0.717 5.187 4.470 -0.000 0.000 0.285 6 S C -0.232 174.308 174.600 -0.101 0.000 1.138 6 S CA -0.721 57.326 58.200 -0.255 0.000 0.855 6 S CB 1.866 64.930 63.200 -0.227 0.000 1.136 6 S HN 0.784 nan 8.310 nan 0.000 0.484 7 T N -0.018 114.571 114.554 0.058 0.000 2.918 7 T HA 0.423 4.773 4.350 -0.000 0.000 0.302 7 T C -0.064 174.803 174.700 0.278 0.000 1.045 7 T CA -0.536 61.665 62.100 0.168 0.000 1.114 7 T CB 0.103 69.044 68.868 0.122 0.000 0.965 7 T HN 0.680 nan 8.240 nan 0.000 0.540 8 Q N 0.466 120.420 119.800 0.256 0.000 2.199 8 Q HA 0.419 4.759 4.340 -0.000 0.000 0.232 8 Q C -0.282 175.799 176.000 0.135 0.000 0.969 8 Q CA -1.066 54.858 55.803 0.202 0.000 0.925 8 Q CB 0.839 29.656 28.738 0.131 0.000 1.198 8 Q HN 0.563 nan 8.270 nan 0.000 0.494 9 K N 0.591 121.048 120.400 0.096 0.000 2.276 9 K HA 0.102 4.422 4.320 -0.000 0.000 0.283 9 K C -0.609 176.033 176.600 0.070 0.000 1.044 9 K CA 0.131 56.477 56.287 0.098 0.000 0.944 9 K CB 0.829 33.381 32.500 0.087 0.000 1.012 9 K HN 0.411 nan 8.250 nan 0.000 0.472 10 T N 2.734 117.330 114.554 0.070 0.000 2.933 10 T HA 0.200 4.550 4.350 -0.000 0.000 0.306 10 T C 0.385 175.111 174.700 0.044 0.000 1.045 10 T CA 0.829 62.963 62.100 0.057 0.000 1.143 10 T CB 0.189 69.090 68.868 0.054 0.000 1.003 10 T HN 0.747 nan 8.240 nan 0.000 0.540 11 G N 1.191 110.020 108.800 0.048 0.000 2.736 11 G HA2 0.567 4.527 3.960 -0.000 0.000 0.229 11 G HA3 0.567 4.527 3.960 -0.000 0.000 0.229 11 G C 1.194 176.119 174.900 0.041 0.000 1.380 11 G CA -0.037 45.088 45.100 0.042 0.000 1.040 11 G HN 0.802 nan 8.290 nan 0.000 0.568 12 A N -1.646 121.196 122.820 0.037 0.000 2.070 12 A HA 0.061 4.381 4.320 -0.000 0.000 0.220 12 A C 1.151 178.728 177.584 -0.011 0.000 1.159 12 A CA 0.965 53.006 52.037 0.006 0.000 0.656 12 A CB -0.516 18.481 19.000 -0.005 0.000 0.800 12 A HN 0.493 nan 8.150 nan 0.000 0.453 13 H N 0.610 119.684 119.070 0.006 0.000 2.479 13 H HA 0.290 4.846 4.556 -0.000 0.000 0.335 13 H C -0.521 174.814 175.328 0.011 0.000 1.142 13 H CA -0.605 55.448 56.048 0.008 0.000 1.234 13 H CB 0.902 30.668 29.762 0.007 0.000 1.503 13 H HN 0.221 nan 8.280 nan 0.000 0.510 14 E N 2.658 123.026 120.200 0.280 0.000 2.265 14 E HA 0.038 4.388 4.350 -0.000 0.000 0.272 14 E C 0.402 177.077 176.600 0.124 0.000 1.067 14 E CA -0.038 56.458 56.400 0.161 0.000 0.900 14 E CB 0.358 30.134 29.700 0.127 0.000 1.017 14 E HN 0.588 nan 8.360 nan 0.000 0.431 24 I N 3.752 124.376 120.570 0.090 0.000 4.070 24 I HA 0.295 4.465 4.170 -0.000 0.000 0.328 24 I C 0.461 176.497 176.117 -0.136 0.000 1.298 24 I CA 0.134 61.430 61.300 -0.006 0.000 1.173 24 I CB 0.447 38.429 38.000 -0.030 0.000 1.051 24 I HN 0.706 nan 8.210 nan 0.000 0.409 25 I N 0.366 120.932 120.570 -0.008 0.000 2.204 25 I HA 0.349 4.519 4.170 -0.000 0.000 0.285 25 I C -0.254 175.906 176.117 0.071 0.000 1.112 25 I CA -0.510 60.787 61.300 -0.005 0.000 1.502 25 I CB -1.707 36.324 38.000 0.051 0.000 1.499 25 I HN 0.181 nan 8.210 nan 0.000 0.661 26 H N 1.541 120.660 119.070 0.083 0.000 2.851 26 H HA 0.787 5.343 4.556 -0.000 0.000 0.372 26 H C -1.181 174.225 175.328 0.130 0.000 1.158 26 H CA -1.258 54.838 56.048 0.080 0.000 1.159 26 H CB 1.132 30.894 29.762 -0.000 0.000 1.757 26 H HN 0.326 nan 8.280 nan 0.000 0.546 27 Y N -0.526 119.817 120.300 0.072 0.000 2.562 27 Y HA 0.738 5.288 4.550 -0.000 0.000 0.343 27 Y C -0.578 175.364 175.900 0.070 0.000 1.025 27 Y CA -1.028 57.092 58.100 0.034 0.000 1.082 27 Y CB 2.000 40.469 38.460 0.015 0.000 1.264 27 Y HN 0.935 nan 8.280 nan 0.000 0.478 28 T N 1.609 116.210 114.554 0.079 0.000 2.856 28 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 28 T C -1.369 173.370 174.700 0.066 0.000 1.008 28 T CA -0.705 61.375 62.100 -0.033 0.000 0.997 28 T CB 1.395 70.275 68.868 0.019 0.000 0.992 28 T HN 0.968 nan 8.240 nan 0.000 0.454 29 N N 3.209 121.898 118.700 -0.019 0.000 2.229 29 N HA 0.534 5.274 4.740 -0.000 0.000 0.298 29 N C -1.571 173.897 175.510 -0.070 0.000 1.114 29 N CA -0.664 52.396 53.050 0.016 0.000 0.776 29 N CB 2.122 40.647 38.487 0.063 0.000 1.501 29 N HN 0.759 nan 8.380 nan 0.000 0.474 30 I N 1.870 122.342 120.570 -0.164 0.000 2.607 30 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 30 I C -0.817 174.949 176.117 -0.585 0.000 1.129 30 I CA -0.915 60.233 61.300 -0.254 0.000 1.042 30 I CB 2.096 40.015 38.000 -0.134 0.000 1.242 30 I HN 0.398 nan 8.210 nan 0.000 0.421 31 N N 4.755 123.215 118.700 -0.401 0.000 2.472 31 N HA 0.215 4.955 4.740 -0.000 0.000 0.277 31 N C -0.226 175.031 175.510 -0.422 0.000 1.081 31 N CA -0.079 52.730 53.050 -0.403 0.000 0.973 31 N CB 1.004 39.403 38.487 -0.147 0.000 1.105 31 N HN 0.443 nan 8.380 nan 0.000 0.470 32 Y N 0.170 120.413 120.300 -0.095 0.000 2.458 32 Y HA 0.256 4.806 4.550 -0.000 0.000 0.254 32 Y C -0.173 175.418 175.900 -0.515 0.000 1.120 32 Y CA -0.215 57.684 58.100 -0.334 0.000 1.282 32 Y CB -0.112 38.038 38.460 -0.515 0.000 1.109 32 Y HN 0.440 nan 8.280 nan 0.000 0.526 33 Y N 0.008 120.370 120.300 0.104 0.000 2.528 33 Y HA 0.360 4.910 4.550 -0.000 0.000 0.335 33 Y C 1.101 177.022 175.900 0.034 0.000 1.093 33 Y CA -1.625 56.518 58.100 0.071 0.000 1.134 33 Y CB 1.272 39.770 38.460 0.064 0.000 1.253 33 Y HN -0.252 nan 8.280 nan 0.000 0.478 34 K N 0.291 120.806 120.400 0.193 0.000 2.486 34 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 34 K C -0.741 175.911 176.600 0.088 0.000 1.033 34 K CA 0.697 57.047 56.287 0.105 0.000 1.004 34 K CB 0.149 32.698 32.500 0.081 0.000 0.798 34 K HN 0.602 nan 8.250 nan 0.000 0.495 35 D N -0.008 120.456 120.400 0.107 0.000 2.375 35 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 35 D C 0.363 176.696 176.300 0.054 0.000 1.061 35 D CA -0.155 53.881 54.000 0.061 0.000 0.834 35 D CB 1.989 42.812 40.800 0.039 0.000 1.247 35 D HN -0.054 nan 8.370 nan 0.000 0.489 36 A N 2.148 124.987 122.820 0.033 0.000 2.019 36 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 36 A C 2.037 179.629 177.584 0.014 0.000 1.164 36 A CA 1.784 53.836 52.037 0.024 0.000 0.644 36 A CB -0.280 18.728 19.000 0.013 0.000 0.805 36 A HN 0.647 nan 8.150 nan 0.000 0.449 37 A N -0.469 122.354 122.820 0.005 0.000 2.024 37 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 37 A C 2.339 179.908 177.584 -0.024 0.000 1.164 37 A CA 1.956 53.987 52.037 -0.010 0.000 0.643 37 A CB -0.707 18.284 19.000 -0.016 0.000 0.806 37 A HN 0.447 nan 8.150 nan 0.000 0.451 38 S N 0.504 116.188 115.700 -0.027 0.000 2.447 38 S HA -0.047 4.423 4.470 -0.000 0.000 0.233 38 S C 0.761 175.362 174.600 0.002 0.000 1.006 38 S CA 0.065 58.222 58.200 -0.072 0.000 0.957 38 S CB -0.406 62.728 63.200 -0.110 0.000 0.773 38 S HN 0.657 nan 8.310 nan 0.000 0.507 39 N N 2.528 121.247 118.700 0.031 0.000 2.381 39 N HA 0.065 4.805 4.740 -0.000 0.000 0.241 39 N C 0.400 175.924 175.510 0.023 0.000 1.279 39 N CA 0.171 53.242 53.050 0.035 0.000 0.896 39 N CB 0.287 38.786 38.487 0.020 0.000 1.118 39 N HN 0.374 nan 8.380 nan 0.000 0.438 40 S N -0.303 115.414 115.700 0.029 0.000 2.617 40 S HA 0.519 4.989 4.470 -0.000 0.000 0.259 40 S C 0.379 174.988 174.600 0.015 0.000 1.301 40 S CA -0.794 57.420 58.200 0.024 0.000 0.984 40 S CB 0.455 63.674 63.200 0.032 0.000 0.954 40 S HN 0.688 nan 8.310 nan 0.000 0.572 41 A N 0.954 123.779 122.820 0.009 0.000 2.346 41 A HA 0.374 4.694 4.320 -0.000 0.000 0.252 41 A C 0.239 177.825 177.584 0.003 0.000 1.089 41 A CA -0.693 51.347 52.037 0.005 0.000 0.797 41 A CB -0.327 18.676 19.000 0.005 0.000 1.047 41 A HN 0.803 nan 8.150 nan 0.000 0.494 42 N N 1.230 119.928 118.700 -0.004 0.000 3.322 42 N HA 0.130 4.870 4.740 -0.000 0.000 0.290 42 N C 0.605 176.097 175.510 -0.031 0.000 1.297 42 N CA -0.248 52.790 53.050 -0.020 0.000 1.167 42 N CB 0.638 39.110 38.487 -0.025 0.000 1.434 42 N HN 0.473 nan 8.380 nan 0.000 0.526 43 R N 0.427 120.915 120.500 -0.021 0.000 2.237 43 R HA -0.037 4.303 4.340 -0.000 0.000 0.219 43 R C 0.491 176.754 176.300 -0.061 0.000 1.080 43 R CA 0.840 56.939 56.100 -0.001 0.000 0.995 43 R CB 0.176 30.483 30.300 0.011 0.000 0.875 43 R HN 0.568 nan 8.270 nan 0.000 0.462 44 Q N 0.402 120.081 119.800 -0.202 0.000 2.175 44 Q HA 0.088 4.428 4.340 -0.000 0.000 0.225 44 Q C -0.787 174.710 176.000 -0.837 0.000 0.837 44 Q CA -0.237 55.233 55.803 -0.555 0.000 1.032 44 Q CB 0.646 29.218 28.738 -0.276 0.000 1.137 44 Q HN 0.019 nan 8.270 nan 0.000 0.483 45 D N -0.293 119.775 120.400 -0.554 0.000 2.317 45 D HA 0.124 4.764 4.640 -0.000 0.000 0.234 45 D C -0.555 175.580 176.300 -0.274 0.000 1.112 45 D CA -0.495 53.289 54.000 -0.360 0.000 0.840 45 D CB 0.467 41.190 40.800 -0.128 0.000 1.078 45 D HN -0.043 nan 8.370 nan 0.000 0.486 46 F N 1.757 121.722 119.950 0.024 0.000 2.708 46 F HA 0.243 4.770 4.527 -0.000 0.000 0.300 46 F C 0.979 176.793 175.800 0.023 0.000 1.118 46 F CA -0.587 57.426 58.000 0.023 0.000 1.307 46 F CB -0.400 38.614 39.000 0.023 0.000 0.986 46 F HN 0.176 nan 8.300 nan 0.000 0.522 47 T N 2.187 116.828 114.554 0.145 0.000 2.940 47 T HA 0.199 4.549 4.350 -0.000 0.000 0.309 47 T C -0.115 174.648 174.700 0.106 0.000 1.056 47 T CA 0.423 62.583 62.100 0.098 0.000 1.137 47 T CB 0.761 69.662 68.868 0.056 0.000 0.976 47 T HN 0.292 nan 8.240 nan 0.000 0.547 48 Q N 2.231 122.084 119.800 0.087 0.000 2.403 48 Q HA 0.322 4.662 4.340 -0.000 0.000 0.267 48 Q C -2.382 173.659 176.000 0.069 0.000 0.991 48 Q CA -0.671 55.184 55.803 0.086 0.000 0.906 48 Q CB 2.093 30.885 28.738 0.089 0.000 1.422 48 Q HN 0.683 nan 8.270 nan 0.000 0.400 49 D N 4.431 124.877 120.400 0.077 0.000 2.479 49 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 49 D C -2.155 174.195 176.300 0.084 0.000 1.336 49 D CA -1.419 52.613 54.000 0.053 0.000 0.967 49 D CB 1.803 42.612 40.800 0.016 0.000 1.275 49 D HN 0.371 nan 8.370 nan 0.000 0.577 50 P HA 0.070 nan 4.420 nan 0.000 0.255 50 P C 1.049 178.407 177.300 0.097 0.000 1.248 50 P CA 0.140 63.340 63.100 0.167 0.000 0.807 50 P CB 0.395 32.171 31.700 0.127 0.000 1.150 51 S N -0.144 115.554 115.700 -0.004 0.000 2.481 51 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 51 S C 1.673 176.182 174.600 -0.151 0.000 0.996 51 S CA 0.620 58.791 58.200 -0.049 0.000 0.942 51 S CB -0.555 62.623 63.200 -0.036 0.000 0.768 51 S HN 0.147 nan 8.310 nan 0.000 0.520 52 K N 0.236 120.423 120.400 -0.356 0.000 2.147 52 K HA 0.006 4.326 4.320 -0.000 0.000 0.205 52 K C 1.314 177.609 176.600 -0.508 0.000 1.049 52 K CA 1.607 57.570 56.287 -0.540 0.000 0.936 52 K CB -0.306 31.598 32.500 -0.993 0.000 0.722 52 K HN 0.511 nan 8.250 nan 0.000 0.446 53 F N 0.187 120.140 119.950 0.005 0.000 2.274 53 F HA -0.030 4.497 4.527 -0.000 0.000 0.288 53 F C 2.768 178.570 175.800 0.004 0.000 1.069 53 F CA 0.947 58.949 58.000 0.004 0.000 1.343 53 F CB -1.209 37.794 39.000 0.005 0.000 1.089 53 F HN -0.014 nan 8.300 nan 0.000 0.517 54 T N -0.967 113.681 114.554 0.157 0.000 3.023 54 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 54 T C 0.572 175.298 174.700 0.044 0.000 1.093 54 T CA 0.968 63.122 62.100 0.091 0.000 1.129 54 T CB -0.568 68.347 68.868 0.078 0.000 0.899 54 T HN 0.495 nan 8.240 nan 0.000 0.491 55 E N 0.625 120.834 120.200 0.016 0.000 3.428 55 E HA 0.266 4.616 4.350 -0.000 0.000 0.286 55 E C -2.898 173.689 176.600 -0.020 0.000 1.204 55 E CA -1.664 54.736 56.400 0.000 0.000 1.015 55 E CB 1.033 30.733 29.700 -0.000 0.000 1.370 55 E HN 0.276 nan 8.360 nan 0.000 0.391 56 P HA 0.040 nan 4.420 nan 0.000 0.253 56 P C 0.375 177.663 177.300 -0.019 0.000 1.508 56 P CA -0.084 62.996 63.100 -0.033 0.000 0.883 56 P CB -0.073 31.609 31.700 -0.029 0.000 1.519 57 V N -2.134 117.773 119.914 -0.013 0.000 2.530 57 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 57 V C 1.802 177.889 176.094 -0.011 0.000 1.048 57 V CA -0.668 61.627 62.300 -0.008 0.000 0.997 57 V CB 1.324 33.145 31.823 -0.004 0.000 0.987 57 V HN -0.042 nan 8.190 nan 0.000 0.477 58 K N 1.879 122.273 120.400 -0.010 0.000 2.034 58 K HA -0.167 4.153 4.320 -0.000 0.000 0.214 58 K C 0.301 176.896 176.600 -0.009 0.000 1.051 58 K CA 2.015 58.297 56.287 -0.010 0.000 0.931 58 K CB 0.067 32.563 32.500 -0.007 0.000 0.715 58 K HN 0.914 nan 8.250 nan 0.000 0.446 59 D N 1.621 122.017 120.400 -0.006 0.000 2.317 59 D HA 0.077 4.717 4.640 -0.000 0.000 0.234 59 D C -0.472 175.825 176.300 -0.005 0.000 1.112 59 D CA -0.252 53.745 54.000 -0.005 0.000 0.840 59 D CB 1.603 42.401 40.800 -0.003 0.000 1.078 59 D HN 0.097 nan 8.370 nan 0.000 0.486 60 V N 0.840 120.751 119.914 -0.006 0.000 2.673 60 V HA 0.211 4.331 4.120 -0.000 0.000 0.303 60 V C 0.269 176.361 176.094 -0.003 0.000 1.046 60 V CA -0.281 62.015 62.300 -0.005 0.000 1.126 60 V CB 0.169 31.989 31.823 -0.006 0.000 0.934 60 V HN 0.493 nan 8.190 nan 0.000 0.487 61 M N 5.007 124.606 119.600 -0.002 0.000 2.046 61 M HA 0.604 5.084 4.480 -0.000 0.000 0.309 61 M C -0.913 175.387 176.300 0.001 0.000 0.935 61 M CA -0.553 54.747 55.300 -0.000 0.000 0.915 61 M CB 1.243 33.844 32.600 0.001 0.000 1.474 61 M HN 0.505 nan 8.290 nan 0.000 0.415 62 I N 3.713 124.284 120.570 0.001 0.000 2.556 62 I HA 0.071 4.240 4.170 -0.000 0.000 0.284 62 I C 1.264 177.382 176.117 0.002 0.000 1.114 62 I CA -0.117 61.184 61.300 0.001 0.000 1.418 62 I CB 0.741 38.742 38.000 0.001 0.000 1.394 62 I HN 0.847 nan 8.210 nan 0.000 0.552 63 K N 3.217 123.618 120.400 0.002 0.000 2.074 63 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 63 K C 2.153 178.755 176.600 0.002 0.000 1.048 63 K CA 2.053 58.341 56.287 0.003 0.000 0.926 63 K CB -0.153 32.349 32.500 0.003 0.000 0.713 63 K HN 0.843 nan 8.250 nan 0.000 0.444 64 S N 1.029 116.731 115.700 0.002 0.000 2.370 64 S HA -0.138 4.332 4.470 -0.000 0.000 0.226 64 S C 0.924 175.525 174.600 0.002 0.000 1.033 64 S CA 0.669 58.870 58.200 0.002 0.000 1.011 64 S CB -0.415 62.786 63.200 0.002 0.000 0.852 64 S HN 0.005 nan 8.310 nan 0.000 0.457 65 L N 2.905 124.129 121.223 0.001 0.000 2.417 65 L HA 0.442 4.781 4.340 -0.000 0.000 0.268 65 L C -2.132 174.739 176.870 0.002 0.000 1.158 65 L CA -1.804 53.037 54.840 0.001 0.000 0.819 65 L CB -0.940 41.119 42.059 0.001 0.000 1.112 65 L HN 0.046 nan 8.230 nan 0.000 0.458 66 P HA 0.140 nan 4.420 nan 0.000 0.269 66 P C -0.109 177.192 177.300 0.002 0.000 1.215 66 P CA -0.105 62.996 63.100 0.002 0.000 0.780 66 P CB 0.765 32.466 31.700 0.001 0.000 0.898 67 A N 2.818 125.639 122.820 0.002 0.000 1.872 67 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 67 A C 0.793 178.378 177.584 0.002 0.000 1.187 67 A CA 1.123 53.161 52.037 0.002 0.000 0.614 67 A CB -0.771 18.230 19.000 0.003 0.000 0.826 67 A HN 0.479 nan 8.150 nan 0.000 0.442 68 L N 1.061 122.285 121.223 0.002 0.000 2.309 68 L HA 0.281 4.621 4.340 -0.000 0.000 0.282 68 L C 0.115 176.986 176.870 0.001 0.000 1.036 68 L CA -0.554 54.287 54.840 0.002 0.000 0.806 68 L CB 0.738 42.798 42.059 0.002 0.000 1.220 68 L HN 0.783 nan 8.230 nan 0.000 0.429 69 N N 0.000 118.701 118.700 0.001 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.050 53.050 0.001 0.000 0.000 69 N CB 0.000 38.487 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000