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 3iyp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGAQVSTQKT GAHETXXXXX XXXIIHYTNI NYYKDAASNS ANRQDFTQDP DATA SEQUENCE GKFTEPVKDI MIKTMPALN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.296 176.300 -0.007 0.000 0.000 1 M CA 0.000 55.303 55.300 0.005 0.000 0.000 1 M CB 0.000 32.612 32.600 0.019 0.000 0.000 2 G N 0.517 109.309 108.800 -0.014 0.000 3.474 2 G HA2 0.541 4.501 3.960 -0.000 0.000 0.269 2 G HA3 0.541 4.501 3.960 -0.000 0.000 0.269 2 G C 0.147 175.026 174.900 -0.035 0.000 1.339 2 G CA 0.189 45.273 45.100 -0.026 0.000 1.258 2 G HN 0.872 nan 8.290 nan 0.000 0.560 3 A N 0.789 123.594 122.820 -0.026 0.000 2.555 3 A HA 0.463 4.783 4.320 -0.000 0.000 0.233 3 A C 0.546 178.103 177.584 -0.045 0.000 1.060 3 A CA 0.182 52.202 52.037 -0.028 0.000 0.759 3 A CB 0.116 19.108 19.000 -0.013 0.000 0.995 3 A HN 0.664 nan 8.150 nan 0.000 0.506 4 Q N 1.496 121.264 119.800 -0.053 0.000 2.337 4 Q HA 0.530 4.870 4.340 -0.000 0.000 0.260 4 Q C -1.591 174.334 176.000 -0.126 0.000 0.982 4 Q CA -0.759 54.997 55.803 -0.079 0.000 0.734 4 Q CB 1.031 29.730 28.738 -0.066 0.000 1.272 4 Q HN 0.315 nan 8.270 nan 0.000 0.461 5 V N 2.351 122.167 119.914 -0.164 0.000 2.488 5 V HA 0.338 4.458 4.120 -0.000 0.000 0.277 5 V C 0.028 175.927 176.094 -0.325 0.000 1.046 5 V CA 0.169 62.316 62.300 -0.255 0.000 0.986 5 V CB 1.084 32.737 31.823 -0.283 0.000 0.989 5 V HN 0.863 nan 8.190 nan 0.000 0.475 6 S N 2.439 117.808 115.700 -0.552 0.000 2.806 6 S HA 0.601 5.071 4.470 -0.000 0.000 0.315 6 S C -0.132 174.245 174.600 -0.371 0.000 1.127 6 S CA -0.679 57.227 58.200 -0.491 0.000 0.918 6 S CB 1.985 64.829 63.200 -0.593 0.000 1.240 6 S HN 0.729 nan 8.310 nan 0.000 0.552 7 T N 2.297 116.775 114.554 -0.127 0.000 2.837 7 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 7 T C -0.196 174.623 174.700 0.198 0.000 0.984 7 T CA -0.493 61.638 62.100 0.051 0.000 1.049 7 T CB 0.830 69.742 68.868 0.074 0.000 0.947 7 T HN 0.406 nan 8.240 nan 0.000 0.472 8 Q N 1.246 121.192 119.800 0.244 0.000 2.317 8 Q HA 0.366 4.706 4.340 -0.000 0.000 0.229 8 Q C -0.091 176.015 176.000 0.177 0.000 0.984 8 Q CA -0.858 55.113 55.803 0.280 0.000 0.911 8 Q CB 0.783 29.654 28.738 0.220 0.000 1.217 8 Q HN 0.307 nan 8.270 nan 0.000 0.501 9 K N 0.778 121.267 120.400 0.147 0.000 2.298 9 K HA 0.087 4.407 4.320 -0.000 0.000 0.280 9 K C -0.795 175.848 176.600 0.073 0.000 1.032 9 K CA 0.111 56.463 56.287 0.108 0.000 0.958 9 K CB 0.598 33.156 32.500 0.097 0.000 0.978 9 K HN 0.443 nan 8.250 nan 0.000 0.472 10 T N 2.557 117.144 114.554 0.054 0.000 2.897 10 T HA 0.095 4.445 4.350 -0.000 0.000 0.304 10 T C 0.558 175.282 174.700 0.041 0.000 1.051 10 T CA 0.761 62.886 62.100 0.042 0.000 1.132 10 T CB 0.261 69.144 68.868 0.025 0.000 1.066 10 T HN 0.709 nan 8.240 nan 0.000 0.518 11 G N 0.219 109.047 108.800 0.046 0.000 2.613 11 G HA2 0.554 4.514 3.960 -0.000 0.000 0.303 11 G HA3 0.554 4.514 3.960 -0.000 0.000 0.303 11 G C 0.526 175.460 174.900 0.056 0.000 1.312 11 G CA -0.412 44.718 45.100 0.050 0.000 1.036 11 G HN 0.860 nan 8.290 nan 0.000 0.513 12 A N -0.739 122.120 122.820 0.064 0.000 2.359 12 A HA 0.298 4.618 4.320 -0.000 0.000 0.240 12 A C 0.657 178.294 177.584 0.088 0.000 1.306 12 A CA 0.148 52.218 52.037 0.055 0.000 0.898 12 A CB -0.462 18.563 19.000 0.042 0.000 0.956 12 A HN 0.611 nan 8.150 nan 0.000 0.497 13 H N 0.291 119.362 119.070 0.002 0.000 2.947 13 H HA 0.269 4.825 4.556 -0.000 0.000 0.222 13 H C -1.023 174.306 175.328 0.002 0.000 1.414 13 H CA -0.166 55.883 56.048 0.001 0.000 1.224 13 H CB -0.031 29.731 29.762 0.000 0.000 2.100 13 H HN 0.381 nan 8.280 nan 0.000 0.524 14 E N 0.350 120.614 120.200 0.107 0.000 2.355 14 E HA 0.406 4.756 4.350 -0.000 0.000 0.261 14 E C 0.350 176.971 176.600 0.035 0.000 0.943 14 E CA -0.613 55.840 56.400 0.088 0.000 0.806 14 E CB 1.439 31.174 29.700 0.059 0.000 1.286 14 E HN 0.375 nan 8.360 nan 0.000 0.424 25 I N 4.534 125.026 120.570 -0.131 0.000 2.293 25 I HA 0.295 4.465 4.170 -0.000 0.000 0.280 25 I C -0.407 175.726 176.117 0.027 0.000 1.075 25 I CA 0.109 61.378 61.300 -0.052 0.000 1.702 25 I CB -0.501 37.509 38.000 0.018 0.000 1.477 25 I HN 0.472 nan 8.210 nan 0.000 0.733 26 H N 2.318 121.419 119.070 0.052 0.000 3.046 26 H HA 0.525 5.081 4.556 -0.000 0.000 0.361 26 H C -1.525 173.845 175.328 0.071 0.000 1.235 26 H CA -0.999 55.060 56.048 0.019 0.000 1.146 26 H CB 0.675 30.407 29.762 -0.050 0.000 1.859 26 H HN 0.180 nan 8.280 nan 0.000 0.548 27 Y N -0.821 119.616 120.300 0.228 0.000 2.598 27 Y HA 0.829 5.379 4.550 -0.000 0.000 0.340 27 Y C -1.012 174.973 175.900 0.141 0.000 1.038 27 Y CA -1.215 56.979 58.100 0.156 0.000 1.100 27 Y CB 1.479 39.986 38.460 0.077 0.000 1.281 27 Y HN 0.775 nan 8.280 nan 0.000 0.488 28 T N 2.961 117.685 114.554 0.283 0.000 2.888 28 T HA 0.379 4.729 4.350 -0.000 0.000 0.284 28 T C -1.263 173.579 174.700 0.236 0.000 1.017 28 T CA -0.843 61.341 62.100 0.141 0.000 1.022 28 T CB 1.001 69.934 68.868 0.108 0.000 1.013 28 T HN 0.738 nan 8.240 nan 0.000 0.465 29 N N 1.798 120.570 118.700 0.121 0.000 2.264 29 N HA 0.505 5.245 4.740 -0.000 0.000 0.288 29 N C -1.839 173.655 175.510 -0.026 0.000 1.094 29 N CA -0.506 52.603 53.050 0.097 0.000 0.817 29 N CB 1.773 40.364 38.487 0.173 0.000 1.604 29 N HN 0.592 nan 8.380 nan 0.000 0.473 30 I N 1.940 122.424 120.570 -0.143 0.000 2.571 30 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 30 I C -0.774 174.957 176.117 -0.643 0.000 1.115 30 I CA -0.913 60.230 61.300 -0.262 0.000 1.045 30 I CB 2.061 39.979 38.000 -0.137 0.000 1.238 30 I HN 0.335 nan 8.210 nan 0.000 0.424 31 N N 5.270 123.702 118.700 -0.448 0.000 2.444 31 N HA 0.212 4.952 4.740 -0.000 0.000 0.271 31 N C -0.199 175.014 175.510 -0.495 0.000 1.069 31 N CA -0.129 52.636 53.050 -0.475 0.000 0.965 31 N CB 1.197 39.574 38.487 -0.184 0.000 1.092 31 N HN 0.494 nan 8.380 nan 0.000 0.476 32 Y N 0.167 120.331 120.300 -0.228 0.000 2.509 32 Y HA 0.210 4.760 4.550 -0.000 0.000 0.270 32 Y C 0.088 175.703 175.900 -0.475 0.000 1.103 32 Y CA -0.148 57.706 58.100 -0.409 0.000 1.278 32 Y CB -0.169 37.913 38.460 -0.630 0.000 1.087 32 Y HN 0.420 nan 8.280 nan 0.000 0.542 33 Y N 0.816 121.183 120.300 0.112 0.000 2.376 33 Y HA 0.306 4.855 4.550 -0.000 0.000 0.325 33 Y C 1.233 177.152 175.900 0.032 0.000 1.199 33 Y CA -1.551 56.592 58.100 0.072 0.000 1.206 33 Y CB 0.966 39.465 38.460 0.064 0.000 1.229 33 Y HN -0.176 nan 8.280 nan 0.000 0.480 34 K N 0.120 120.636 120.400 0.194 0.000 2.296 34 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 34 K C -0.610 176.040 176.600 0.083 0.000 1.048 34 K CA 0.746 57.095 56.287 0.103 0.000 0.966 34 K CB 0.159 32.708 32.500 0.082 0.000 0.754 34 K HN 0.601 nan 8.250 nan 0.000 0.466 35 D N 0.198 120.658 120.400 0.100 0.000 2.193 35 D HA 0.146 4.786 4.640 -0.000 0.000 0.244 35 D C 0.509 176.842 176.300 0.056 0.000 1.064 35 D CA -0.086 53.948 54.000 0.057 0.000 0.845 35 D CB 1.870 42.691 40.800 0.034 0.000 1.148 35 D HN -0.007 nan 8.370 nan 0.000 0.464 36 A N 2.276 125.115 122.820 0.033 0.000 2.070 36 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 36 A C 1.932 179.528 177.584 0.020 0.000 1.159 36 A CA 1.673 53.725 52.037 0.024 0.000 0.656 36 A CB -0.207 18.800 19.000 0.012 0.000 0.800 36 A HN 0.613 nan 8.150 nan 0.000 0.453 37 A N -0.675 122.152 122.820 0.012 0.000 2.121 37 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 37 A C 2.204 179.785 177.584 -0.006 0.000 1.154 37 A CA 1.584 53.620 52.037 -0.001 0.000 0.679 37 A CB -0.460 18.534 19.000 -0.010 0.000 0.795 37 A HN 0.425 nan 8.150 nan 0.000 0.458 38 S N 0.652 116.358 115.700 0.010 0.000 2.470 38 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 38 S C 0.791 175.436 174.600 0.075 0.000 1.006 38 S CA -0.303 57.899 58.200 0.004 0.000 0.934 38 S CB -0.221 62.992 63.200 0.023 0.000 0.778 38 S HN 0.633 nan 8.310 nan 0.000 0.517 39 N N 2.742 121.482 118.700 0.067 0.000 2.340 39 N HA 0.067 4.807 4.740 -0.000 0.000 0.236 39 N C 0.313 175.843 175.510 0.034 0.000 1.296 39 N CA 0.236 53.316 53.050 0.051 0.000 0.896 39 N CB 0.350 38.850 38.487 0.022 0.000 1.127 39 N HN 0.368 nan 8.380 nan 0.000 0.442 40 S N -0.460 115.257 115.700 0.027 0.000 2.614 40 S HA 0.504 4.974 4.470 -0.000 0.000 0.265 40 S C 0.417 175.019 174.600 0.003 0.000 1.303 40 S CA -0.942 57.267 58.200 0.016 0.000 1.000 40 S CB 0.707 63.913 63.200 0.009 0.000 0.935 40 S HN 0.694 nan 8.310 nan 0.000 0.551 41 A N 1.177 123.995 122.820 -0.003 0.000 2.492 41 A HA 0.208 4.528 4.320 -0.000 0.000 0.236 41 A C 0.267 177.840 177.584 -0.017 0.000 1.078 41 A CA -0.359 51.672 52.037 -0.010 0.000 0.773 41 A CB -0.665 18.330 19.000 -0.010 0.000 1.023 41 A HN 0.905 nan 8.150 nan 0.000 0.504 42 N N 0.349 119.032 118.700 -0.029 0.000 3.301 42 N HA 0.244 4.984 4.740 -0.000 0.000 0.289 42 N C 0.413 175.873 175.510 -0.084 0.000 1.343 42 N CA -0.249 52.769 53.050 -0.053 0.000 1.136 42 N CB 0.560 39.011 38.487 -0.059 0.000 1.402 42 N HN 0.563 nan 8.380 nan 0.000 0.516 43 R N 0.483 120.946 120.500 -0.061 0.000 2.339 43 R HA -0.034 4.306 4.340 -0.000 0.000 0.199 43 R C 0.381 176.591 176.300 -0.150 0.000 1.018 43 R CA 0.818 56.887 56.100 -0.053 0.000 1.036 43 R CB 0.015 30.317 30.300 0.004 0.000 0.899 43 R HN 0.486 nan 8.270 nan 0.000 0.473 44 Q N 0.312 119.935 119.800 -0.295 0.000 2.155 44 Q HA 0.082 4.422 4.340 -0.000 0.000 0.273 44 Q C -0.827 174.579 176.000 -0.991 0.000 0.857 44 Q CA -0.188 55.216 55.803 -0.664 0.000 1.116 44 Q CB 0.942 29.561 28.738 -0.197 0.000 1.209 44 Q HN 0.082 nan 8.270 nan 0.000 0.460 45 D N 0.303 120.220 120.400 -0.806 0.000 2.443 45 D HA 0.122 4.762 4.640 -0.000 0.000 0.221 45 D C -1.002 175.011 176.300 -0.477 0.000 1.097 45 D CA -0.547 53.152 54.000 -0.502 0.000 0.865 45 D CB 0.337 41.004 40.800 -0.221 0.000 1.034 45 D HN 0.052 nan 8.370 nan 0.000 0.511 46 F N 2.295 122.259 119.950 0.024 0.000 2.461 46 F HA 0.245 4.772 4.527 -0.000 0.000 0.321 46 F C 0.766 176.578 175.800 0.020 0.000 1.203 46 F CA -0.628 57.386 58.000 0.023 0.000 1.238 46 F CB 0.627 39.640 39.000 0.023 0.000 1.528 46 F HN -0.072 nan 8.300 nan 0.000 0.554 47 T N 1.086 115.720 114.554 0.134 0.000 2.902 47 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 47 T C -0.258 174.495 174.700 0.089 0.000 1.009 47 T CA -0.588 61.565 62.100 0.089 0.000 1.051 47 T CB 1.814 70.709 68.868 0.045 0.000 0.999 47 T HN 0.345 nan 8.240 nan 0.000 0.474 48 Q N 0.755 120.595 119.800 0.067 0.000 2.377 48 Q HA 0.486 4.825 4.340 -0.000 0.000 0.279 48 Q C -1.637 174.382 176.000 0.031 0.000 1.049 48 Q CA -0.704 55.134 55.803 0.059 0.000 0.825 48 Q CB 2.475 31.251 28.738 0.064 0.000 1.401 48 Q HN 0.680 nan 8.270 nan 0.000 0.404 49 D N 0.976 121.389 120.400 0.021 0.000 3.443 49 D HA 0.202 4.842 4.640 -0.000 0.000 0.243 49 D C -2.292 173.978 176.300 -0.050 0.000 1.446 49 D CA -0.821 53.167 54.000 -0.020 0.000 0.880 49 D CB 0.858 41.631 40.800 -0.045 0.000 1.470 49 D HN 0.179 nan 8.370 nan 0.000 0.658 50 P HA 0.038 nan 4.420 nan 0.000 0.221 50 P C 1.687 178.958 177.300 -0.049 0.000 1.145 50 P CA 0.971 64.093 63.100 0.036 0.000 0.795 50 P CB 0.264 32.008 31.700 0.073 0.000 0.775 51 G N 0.950 109.704 108.800 -0.077 0.000 2.545 51 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.222 51 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.222 51 G C 1.421 176.219 174.900 -0.170 0.000 1.126 51 G CA 0.977 46.022 45.100 -0.090 0.000 0.754 51 G HN 0.314 nan 8.290 nan 0.000 0.583 52 K N -0.537 119.649 120.400 -0.357 0.000 2.074 52 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 52 K C 2.073 178.373 176.600 -0.500 0.000 1.048 52 K CA 1.557 57.506 56.287 -0.564 0.000 0.926 52 K CB -0.267 31.609 32.500 -1.039 0.000 0.713 52 K HN 0.484 nan 8.250 nan 0.000 0.444 53 F N -0.275 119.678 119.950 0.007 0.000 2.559 53 F HA 0.031 4.558 4.527 -0.000 0.000 0.286 53 F C 2.604 178.407 175.800 0.005 0.000 1.108 53 F CA 0.764 58.768 58.000 0.006 0.000 1.436 53 F CB -0.797 38.207 39.000 0.007 0.000 1.130 53 F HN 0.006 nan 8.300 nan 0.000 0.584 54 T N -2.338 112.301 114.554 0.142 0.000 3.009 54 T HA 0.093 4.443 4.350 -0.000 0.000 0.258 54 T C 0.792 175.518 174.700 0.044 0.000 1.063 54 T CA 0.669 62.822 62.100 0.088 0.000 1.139 54 T CB -0.195 68.716 68.868 0.072 0.000 0.890 54 T HN 0.242 nan 8.240 nan 0.000 0.471 55 E N 2.014 122.223 120.200 0.015 0.000 4.170 55 E HA 0.197 4.547 4.350 -0.000 0.000 0.215 55 E C -2.420 174.172 176.600 -0.013 0.000 1.119 55 E CA -1.349 55.052 56.400 0.002 0.000 1.396 55 E CB 1.218 30.916 29.700 -0.004 0.000 1.182 55 E HN 0.401 nan 8.360 nan 0.000 0.438 56 P HA 0.005 nan 4.420 nan 0.000 0.254 56 P C 0.259 177.555 177.300 -0.006 0.000 1.631 56 P CA 0.120 63.210 63.100 -0.017 0.000 0.861 56 P CB -0.315 31.384 31.700 -0.002 0.000 1.663 57 V N -2.539 117.372 119.914 -0.005 0.000 2.743 57 V HA 0.313 4.433 4.120 -0.000 0.000 0.301 57 V C 1.704 177.795 176.094 -0.006 0.000 1.057 57 V CA -0.651 61.648 62.300 -0.002 0.000 1.006 57 V CB 1.792 33.616 31.823 0.001 0.000 1.024 57 V HN -0.106 nan 8.190 nan 0.000 0.473 58 K N 0.442 120.840 120.400 -0.004 0.000 2.167 58 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 58 K C 0.095 176.692 176.600 -0.005 0.000 1.052 58 K CA 0.966 57.250 56.287 -0.005 0.000 0.956 58 K CB 0.223 32.722 32.500 -0.003 0.000 0.735 58 K HN 0.906 nan 8.250 nan 0.000 0.451 59 D N 1.459 121.857 120.400 -0.003 0.000 2.349 59 D HA 0.165 4.805 4.640 -0.000 0.000 0.232 59 D C -0.181 176.118 176.300 -0.003 0.000 1.071 59 D CA -0.363 53.636 54.000 -0.003 0.000 0.832 59 D CB 1.337 42.136 40.800 -0.001 0.000 1.086 59 D HN 0.115 nan 8.370 nan 0.000 0.504 60 I N 1.946 122.514 120.570 -0.004 0.000 2.906 60 I HA -0.144 4.026 4.170 -0.000 0.000 0.302 60 I C 0.753 176.869 176.117 -0.002 0.000 1.220 60 I CA 0.785 62.082 61.300 -0.004 0.000 1.441 60 I CB 0.172 38.169 38.000 -0.004 0.000 1.336 60 I HN 0.200 nan 8.210 nan 0.000 0.565 61 M N 7.582 127.182 119.600 -0.001 0.000 2.101 61 M HA 0.443 4.923 4.480 -0.000 0.000 0.340 61 M C -0.494 175.807 176.300 0.001 0.000 1.057 61 M CA -0.408 54.893 55.300 0.001 0.000 0.984 61 M CB 1.443 34.045 32.600 0.003 0.000 1.560 61 M HN 0.376 nan 8.290 nan 0.000 0.435 62 I N 3.650 124.220 120.570 0.001 0.000 2.379 62 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 62 I C 1.427 177.546 176.117 0.002 0.000 1.063 62 I CA -0.119 61.181 61.300 0.001 0.000 1.351 62 I CB 0.831 38.831 38.000 0.001 0.000 1.410 62 I HN 0.827 nan 8.210 nan 0.000 0.505 63 K N 3.856 124.257 120.400 0.003 0.000 2.049 63 K HA -0.270 4.050 4.320 -0.000 0.000 0.219 63 K C 1.682 178.284 176.600 0.003 0.000 1.056 63 K CA 2.547 58.836 56.287 0.003 0.000 0.946 63 K CB -0.166 32.336 32.500 0.003 0.000 0.723 63 K HN 0.828 nan 8.250 nan 0.000 0.453 64 T N -0.744 113.811 114.554 0.002 0.000 3.320 64 T HA 0.060 4.410 4.350 -0.000 0.000 0.258 64 T C 0.853 175.554 174.700 0.002 0.000 1.176 64 T CA 0.305 62.406 62.100 0.002 0.000 1.037 64 T CB -0.238 68.631 68.868 0.002 0.000 0.958 64 T HN 0.118 nan 8.240 nan 0.000 0.545 65 M N 1.510 121.111 119.600 0.002 0.000 2.727 65 M HA 0.487 4.967 4.480 -0.000 0.000 0.300 65 M C -2.458 173.843 176.300 0.002 0.000 1.246 65 M CA -2.565 52.736 55.300 0.002 0.000 0.835 65 M CB 2.028 34.629 32.600 0.002 0.000 1.755 65 M HN -0.174 nan 8.290 nan 0.000 0.473 66 P HA 0.179 nan 4.420 nan 0.000 0.276 66 P C -0.287 177.015 177.300 0.003 0.000 1.230 66 P CA -0.006 63.095 63.100 0.002 0.000 0.776 66 P CB 0.971 32.672 31.700 0.002 0.000 0.888 67 A N 4.518 127.340 122.820 0.003 0.000 1.933 67 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 67 A C 1.137 178.723 177.584 0.003 0.000 1.175 67 A CA 1.134 53.173 52.037 0.004 0.000 0.628 67 A CB -0.540 18.463 19.000 0.005 0.000 0.814 67 A HN 0.589 nan 8.150 nan 0.000 0.444 68 L N -1.122 120.103 121.223 0.003 0.000 2.381 68 L HA 0.560 4.900 4.340 -0.000 0.000 0.268 68 L C -0.466 176.405 176.870 0.002 0.000 0.997 68 L CA -0.775 54.066 54.840 0.003 0.000 0.818 68 L CB 1.965 44.026 42.059 0.003 0.000 1.310 68 L HN 0.329 nan 8.230 nan 0.000 0.416 69 N N 0.000 118.701 118.700 0.002 0.000 1.763 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 69 N CA 0.000 53.051 53.050 0.002 0.000 0.885 69 N CB 0.000 38.488 38.487 0.001 0.000 1.341 69 N HN 0.000 nan 8.380 nan 0.000 0.667