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 2zjp_1_Y DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKSKRDMRRS HHALTAPNLT ECPQCHGKKL SHHICPNCGY DATA SEQUENCE YDGRQVLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.575 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 3 K N 0.908 121.313 120.400 0.009 0.000 2.675 3 K HA 0.386 4.706 4.320 -0.000 0.000 0.213 3 K C 0.595 177.259 176.600 0.107 0.000 1.074 3 K CA -0.124 56.192 56.287 0.048 0.000 1.172 3 K CB -0.338 32.182 32.500 0.033 0.000 0.927 3 K HN 0.592 nan 8.250 nan 0.000 0.471 4 H N 0.310 119.382 119.070 0.003 0.000 1.452 4 H HA -0.231 4.325 4.556 -0.000 0.000 0.090 4 H C -1.594 173.736 175.328 0.003 0.000 0.958 4 H CA 1.562 57.611 56.048 0.003 0.000 1.901 4 H CB -1.802 27.962 29.762 0.003 0.000 2.257 4 H HN 0.110 nan 8.280 nan 0.000 0.961 5 P HA 0.207 nan 4.420 nan 0.000 0.267 5 P C -0.796 176.540 177.300 0.060 0.000 1.201 5 P CA 0.622 63.767 63.100 0.074 0.000 0.775 5 P CB 0.558 32.264 31.700 0.010 0.000 0.854 6 V N 2.151 122.091 119.914 0.043 0.000 3.225 6 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 6 V C -2.430 173.679 176.094 0.024 0.000 1.405 6 V CA -1.483 60.836 62.300 0.032 0.000 1.038 6 V CB 1.991 33.833 31.823 0.032 0.000 1.123 6 V HN 0.594 nan 8.190 nan 0.000 0.447 7 P HA 0.332 nan 4.420 nan 0.000 0.269 7 P C -0.112 177.196 177.300 0.014 0.000 1.215 7 P CA -0.296 62.813 63.100 0.015 0.000 0.780 7 P CB 0.924 32.632 31.700 0.013 0.000 0.898 8 K N 0.757 121.164 120.400 0.012 0.000 1.991 8 K HA 0.078 4.398 4.320 -0.000 0.000 0.208 8 K C 0.801 177.406 176.600 0.008 0.000 1.038 8 K CA 1.374 57.667 56.287 0.010 0.000 0.943 8 K CB -0.030 32.475 32.500 0.009 0.000 0.736 8 K HN 0.419 nan 8.250 nan 0.000 0.440 9 K N 1.327 121.731 120.400 0.007 0.000 2.281 9 K HA 0.211 4.531 4.320 -0.000 0.000 0.242 9 K C -0.237 176.366 176.600 0.005 0.000 0.971 9 K CA -0.648 55.642 56.287 0.006 0.000 0.834 9 K CB 1.842 34.345 32.500 0.004 0.000 1.181 9 K HN -0.022 nan 8.250 nan 0.000 0.435 10 K N 1.104 121.507 120.400 0.005 0.000 2.380 10 K HA 0.021 4.341 4.320 -0.000 0.000 0.267 10 K C -0.088 176.514 176.600 0.003 0.000 0.990 10 K CA 0.284 56.574 56.287 0.004 0.000 0.946 10 K CB 0.483 32.985 32.500 0.003 0.000 0.937 10 K HN 0.750 nan 8.250 nan 0.000 0.491 11 T N -0.299 114.257 114.554 0.003 0.000 2.929 11 T HA 0.248 4.598 4.350 -0.000 0.000 0.284 11 T C -0.300 174.399 174.700 -0.002 0.000 1.014 11 T CA -0.866 61.235 62.100 0.000 0.000 1.051 11 T CB 1.274 70.142 68.868 0.001 0.000 1.028 11 T HN 0.467 nan 8.240 nan 0.000 0.485 12 S N 2.184 117.881 115.700 -0.004 0.000 2.563 12 S HA 0.050 4.520 4.470 -0.000 0.000 0.294 12 S C 1.310 175.904 174.600 -0.010 0.000 1.279 12 S CA -0.602 57.594 58.200 -0.007 0.000 1.069 12 S CB 0.366 63.561 63.200 -0.008 0.000 0.828 12 S HN 0.799 nan 8.310 nan 0.000 0.497 13 K N 1.842 122.237 120.400 -0.009 0.000 2.362 13 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 13 K C 1.848 178.437 176.600 -0.018 0.000 1.045 13 K CA 1.220 57.500 56.287 -0.012 0.000 0.936 13 K CB -0.132 32.362 32.500 -0.010 0.000 0.747 13 K HN 0.486 nan 8.250 nan 0.000 0.467 14 S N 0.258 115.948 115.700 -0.017 0.000 2.540 14 S HA 0.056 4.526 4.470 -0.000 0.000 0.218 14 S C 1.542 176.128 174.600 -0.024 0.000 0.977 14 S CA 0.108 58.294 58.200 -0.022 0.000 0.918 14 S CB 0.195 63.384 63.200 -0.018 0.000 0.806 14 S HN 0.187 nan 8.310 nan 0.000 0.496 15 K N 2.565 122.954 120.400 -0.019 0.000 2.054 15 K HA 0.255 4.575 4.320 -0.000 0.000 0.207 15 K C 2.252 178.836 176.600 -0.026 0.000 1.031 15 K CA 0.721 56.996 56.287 -0.019 0.000 0.952 15 K CB -0.770 31.724 32.500 -0.011 0.000 0.775 15 K HN 0.083 nan 8.250 nan 0.000 0.447 16 R N 0.989 121.476 120.500 -0.022 0.000 2.159 16 R HA -0.220 4.120 4.340 -0.000 0.000 0.249 16 R C 1.119 177.387 176.300 -0.052 0.000 1.136 16 R CA 2.474 58.558 56.100 -0.027 0.000 0.951 16 R CB -1.014 29.276 30.300 -0.016 0.000 0.876 16 R HN 0.397 nan 8.270 nan 0.000 0.440 17 D N -0.111 120.258 120.400 -0.051 0.000 2.310 17 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 17 D C 1.850 178.095 176.300 -0.091 0.000 0.965 17 D CA 0.620 54.577 54.000 -0.071 0.000 0.879 17 D CB 0.016 40.784 40.800 -0.054 0.000 0.921 17 D HN 0.271 nan 8.370 nan 0.000 0.510 18 M N 0.026 119.583 119.600 -0.072 0.000 2.254 18 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 18 M C 2.097 178.337 176.300 -0.099 0.000 1.066 18 M CA 0.780 56.035 55.300 -0.074 0.000 1.123 18 M CB -0.471 32.104 32.600 -0.042 0.000 1.388 18 M HN 0.028 nan 8.290 nan 0.000 0.425 19 R N 1.204 121.649 120.500 -0.091 0.000 2.082 19 R HA -0.077 4.263 4.340 -0.000 0.000 0.218 19 R C 1.877 178.047 176.300 -0.217 0.000 1.171 19 R CA 1.394 57.439 56.100 -0.092 0.000 0.914 19 R CB -0.397 29.870 30.300 -0.056 0.000 0.806 19 R HN 0.182 nan 8.270 nan 0.000 0.453 20 R N 1.253 121.553 120.500 -0.334 0.000 2.502 20 R HA -0.128 4.212 4.340 -0.000 0.000 0.250 20 R C 1.497 177.489 176.300 -0.514 0.000 1.220 20 R CA 1.119 56.819 56.100 -0.668 0.000 1.104 20 R CB -0.867 29.185 30.300 -0.414 0.000 0.828 20 R HN 0.452 nan 8.270 nan 0.000 0.506 21 S N 0.281 115.726 115.700 -0.426 0.000 2.954 21 S HA -0.047 4.423 4.470 -0.000 0.000 0.234 21 S C 0.280 174.455 174.600 -0.709 0.000 0.978 21 S CA 0.116 58.026 58.200 -0.484 0.000 1.045 21 S CB -0.078 62.814 63.200 -0.514 0.000 0.807 21 S HN 0.396 nan 8.310 nan 0.000 0.508 22 H N -0.284 118.745 119.070 -0.069 0.000 3.043 22 H HA 0.231 4.787 4.556 -0.000 0.000 0.244 22 H C -0.170 175.319 175.328 0.269 0.000 1.199 22 H CA -0.364 55.730 56.048 0.076 0.000 0.956 22 H CB -0.313 29.503 29.762 0.090 0.000 2.305 22 H HN 0.678 nan 8.280 nan 0.000 0.665 23 H N -0.372 118.740 119.070 0.070 0.000 2.672 23 H HA 0.428 4.984 4.556 -0.000 0.000 0.277 23 H C 0.807 176.154 175.328 0.033 0.000 1.074 23 H CA -0.239 55.839 56.048 0.050 0.000 1.173 23 H CB 1.204 30.984 29.762 0.031 0.000 1.558 23 H HN 0.164 nan 8.280 nan 0.000 0.539 24 A N 1.748 124.657 122.820 0.147 0.000 2.492 24 A HA 0.224 4.544 4.320 -0.000 0.000 0.254 24 A C -0.090 177.536 177.584 0.069 0.000 1.091 24 A CA -0.395 51.693 52.037 0.084 0.000 0.768 24 A CB -0.162 18.873 19.000 0.058 0.000 1.028 24 A HN 0.179 nan 8.150 nan 0.000 0.498 25 L N 2.161 123.413 121.223 0.049 0.000 2.439 25 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 25 L C 1.326 178.214 176.870 0.030 0.000 1.179 25 L CA 0.598 55.458 54.840 0.033 0.000 0.828 25 L CB 0.541 42.613 42.059 0.023 0.000 1.106 25 L HN 0.723 nan 8.230 nan 0.000 0.467 26 T N -0.145 114.424 114.554 0.025 0.000 2.891 26 T HA 0.705 5.055 4.350 -0.000 0.000 0.315 26 T C 0.301 175.010 174.700 0.016 0.000 1.054 26 T CA -0.787 61.326 62.100 0.023 0.000 0.958 26 T CB 0.377 69.260 68.868 0.024 0.000 1.008 26 T HN 0.787 nan 8.240 nan 0.000 0.521 27 A N 5.746 128.574 122.820 0.013 0.000 2.603 27 A HA 0.389 4.709 4.320 -0.000 0.000 0.235 27 A C -1.429 176.158 177.584 0.006 0.000 1.035 27 A CA -0.769 51.273 52.037 0.008 0.000 0.755 27 A CB -0.583 18.421 19.000 0.007 0.000 0.954 27 A HN 0.754 nan 8.150 nan 0.000 0.511 28 P HA 0.153 nan 4.420 nan 0.000 0.278 28 P C -0.458 176.839 177.300 -0.004 0.000 1.238 28 P CA -0.709 62.389 63.100 -0.003 0.000 0.794 28 P CB 0.408 32.099 31.700 -0.015 0.000 0.955 29 N N 2.343 121.043 118.700 -0.000 0.000 2.400 29 N HA 0.095 4.835 4.740 -0.000 0.000 0.278 29 N C -0.268 175.237 175.510 -0.008 0.000 1.247 29 N CA -0.310 52.740 53.050 0.002 0.000 0.970 29 N CB -0.283 38.211 38.487 0.012 0.000 1.312 29 N HN 0.311 nan 8.380 nan 0.000 0.488 30 L N 2.244 123.461 121.223 -0.010 0.000 2.418 30 L HA 0.343 4.683 4.340 -0.000 0.000 0.265 30 L C 0.436 177.300 176.870 -0.011 0.000 1.143 30 L CA -0.291 54.540 54.840 -0.015 0.000 0.809 30 L CB 1.491 43.543 42.059 -0.012 0.000 1.124 30 L HN 0.394 nan 8.230 nan 0.000 0.456 31 T N 0.609 115.155 114.554 -0.014 0.000 2.886 31 T HA 0.226 4.576 4.350 -0.000 0.000 0.292 31 T C -0.707 173.993 174.700 -0.001 0.000 1.012 31 T CA -0.603 61.491 62.100 -0.010 0.000 0.982 31 T CB 1.836 70.690 68.868 -0.024 0.000 1.018 31 T HN 0.472 nan 8.240 nan 0.000 0.451 32 E N 1.111 121.320 120.200 0.014 0.000 2.316 32 E HA 0.295 4.645 4.350 -0.000 0.000 0.275 32 E C 0.145 176.757 176.600 0.020 0.000 1.029 32 E CA -0.494 55.931 56.400 0.042 0.000 0.871 32 E CB 0.510 30.261 29.700 0.085 0.000 1.022 32 E HN 0.713 nan 8.360 nan 0.000 0.418 33 C N 6.700 125.999 119.300 -0.002 0.000 2.662 33 C HA 0.206 4.666 4.460 -0.000 0.000 0.420 33 C C -1.382 173.496 174.990 -0.186 0.000 1.314 33 C CA -1.467 57.509 59.018 -0.070 0.000 1.963 33 C CB 0.047 27.746 27.740 -0.068 0.000 2.686 33 C HN 0.736 nan 8.230 nan 0.000 0.609 34 P HA -0.043 nan 4.420 nan 0.000 0.230 34 P C 0.605 177.668 177.300 -0.396 0.000 1.158 34 P CA 1.327 64.278 63.100 -0.249 0.000 0.769 34 P CB 0.104 31.725 31.700 -0.133 0.000 0.807 35 Q N -0.783 118.792 119.800 -0.375 0.000 2.968 35 Q HA 0.063 4.403 4.340 -0.000 0.000 0.245 35 Q C 2.113 177.872 176.000 -0.402 0.000 1.136 35 Q CA 0.722 56.285 55.803 -0.400 0.000 0.410 35 Q CB -1.501 26.962 28.738 -0.458 0.000 5.262 35 Q HN 0.233 nan 8.270 nan 0.000 0.356 36 C N 1.175 120.312 119.300 -0.272 0.000 2.422 36 C HA -0.019 4.441 4.460 -0.000 0.000 0.308 36 C C 0.728 175.713 174.990 -0.008 0.000 1.511 36 C CA 0.156 59.098 59.018 -0.127 0.000 1.731 36 C CB -2.214 25.461 27.740 -0.108 0.000 1.581 36 C HN 0.542 nan 8.230 nan 0.000 0.596 37 H N -0.532 118.499 119.070 -0.065 0.000 2.932 37 H HA -0.169 4.387 4.556 -0.000 0.000 0.290 37 H C 1.101 176.408 175.328 -0.034 0.000 1.108 37 H CA 1.429 57.450 56.048 -0.045 0.000 1.172 37 H CB -1.634 28.104 29.762 -0.039 0.000 1.325 37 H HN 0.826 nan 8.280 nan 0.000 0.354 38 G N 1.213 110.040 108.800 0.045 0.000 2.378 38 G HA2 0.233 4.193 3.960 -0.000 0.000 0.255 38 G HA3 0.233 4.193 3.960 -0.000 0.000 0.255 38 G C 0.165 175.079 174.900 0.023 0.000 1.270 38 G CA -0.580 44.538 45.100 0.030 0.000 0.876 38 G HN 0.143 nan 8.290 nan 0.000 0.521 39 K N 1.856 122.269 120.400 0.021 0.000 2.402 39 K HA 0.012 4.332 4.320 -0.000 0.000 0.279 39 K C 0.877 177.479 176.600 0.005 0.000 1.082 39 K CA 0.582 56.877 56.287 0.012 0.000 1.080 39 K CB 0.416 32.919 32.500 0.006 0.000 0.899 39 K HN 0.737 nan 8.250 nan 0.000 0.469 40 K N 1.786 122.187 120.400 0.001 0.000 2.393 40 K HA 0.400 4.720 4.320 -0.000 0.000 0.241 40 K C -0.696 175.886 176.600 -0.029 0.000 1.055 40 K CA -0.961 55.327 56.287 0.002 0.000 0.951 40 K CB 0.635 33.150 32.500 0.025 0.000 1.285 40 K HN 0.142 nan 8.250 nan 0.000 0.500 41 L N 2.116 123.306 121.223 -0.056 0.000 2.297 41 L HA 0.212 4.552 4.340 -0.000 0.000 0.277 41 L C -0.422 176.388 176.870 -0.100 0.000 1.040 41 L CA 0.192 54.924 54.840 -0.181 0.000 0.867 41 L CB 0.530 42.315 42.059 -0.457 0.000 1.244 41 L HN 0.858 nan 8.230 nan 0.000 0.433 42 S N 5.101 120.785 115.700 -0.027 0.000 3.332 42 S HA -0.123 4.347 4.470 -0.000 0.000 0.395 42 S C 0.944 175.683 174.600 0.231 0.000 1.180 42 S CA 1.316 59.517 58.200 0.003 0.000 0.985 42 S CB -0.285 62.889 63.200 -0.043 0.000 0.694 42 S HN 0.852 nan 8.310 nan 0.000 0.502 43 H N 1.703 120.970 119.070 0.328 0.000 4.035 43 H HA -0.111 4.445 4.556 -0.000 0.000 0.138 43 H C 0.361 175.980 175.328 0.484 0.000 0.736 43 H CA 1.505 57.804 56.048 0.418 0.000 1.252 43 H CB -1.729 28.222 29.762 0.315 0.000 0.742 43 H HN 0.928 nan 8.280 nan 0.000 0.535 44 H N -0.125 119.130 119.070 0.308 0.000 2.994 44 H HA 0.588 5.144 4.556 -0.000 0.000 0.276 44 H C 0.619 176.132 175.328 0.309 0.000 1.575 44 H CA -0.860 55.316 56.048 0.213 0.000 1.583 44 H CB 1.629 31.465 29.762 0.123 0.000 1.735 44 H HN -0.095 nan 8.280 nan 0.000 0.901 45 I N 1.110 121.881 120.570 0.335 0.000 2.354 45 I HA 0.045 4.215 4.170 -0.000 0.000 0.292 45 I C 0.228 176.466 176.117 0.202 0.000 0.989 45 I CA -0.563 60.913 61.300 0.294 0.000 1.188 45 I CB 1.455 39.560 38.000 0.176 0.000 1.342 45 I HN 0.495 nan 8.210 nan 0.000 0.457 46 C N 10.319 129.729 119.300 0.182 0.000 2.489 46 C HA 0.014 4.474 4.460 -0.000 0.000 0.404 46 C C -0.405 174.647 174.990 0.104 0.000 1.443 46 C CA -1.045 58.041 59.018 0.113 0.000 1.387 46 C CB -0.751 27.043 27.740 0.089 0.000 2.407 46 C HN 0.616 nan 8.230 nan 0.000 0.627 47 P HA -0.106 nan 4.420 nan 0.000 0.234 47 P C 0.929 178.264 177.300 0.058 0.000 1.162 47 P CA 1.339 64.481 63.100 0.070 0.000 0.759 47 P CB 0.031 31.764 31.700 0.054 0.000 0.813 48 N N -0.394 118.337 118.700 0.051 0.000 2.414 48 N HA -0.036 4.704 4.740 -0.000 0.000 0.189 48 N C 1.900 177.430 175.510 0.034 0.000 1.039 48 N CA 1.342 54.412 53.050 0.033 0.000 0.889 48 N CB -0.345 38.151 38.487 0.016 0.000 1.085 48 N HN 0.268 nan 8.380 nan 0.000 0.442 49 C N -1.040 118.276 119.300 0.027 0.000 2.505 49 C HA 0.444 4.904 4.460 -0.000 0.000 0.279 49 C C 1.654 176.758 174.990 0.190 0.000 1.316 49 C CA 0.416 59.443 59.018 0.014 0.000 1.720 49 C CB -0.642 26.979 27.740 -0.198 0.000 2.050 49 C HN 0.554 nan 8.230 nan 0.000 0.493 50 G N -1.303 107.631 108.800 0.224 0.000 2.148 50 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.203 50 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.203 50 G C -0.335 174.745 174.900 0.298 0.000 0.993 50 G CA -0.023 45.212 45.100 0.225 0.000 0.661 50 G HN 0.486 nan 8.290 nan 0.000 0.518 51 Y N -1.184 119.152 120.300 0.060 0.000 2.326 51 Y HA 0.636 5.186 4.550 -0.000 0.000 0.324 51 Y C 0.815 176.798 175.900 0.139 0.000 1.291 51 Y CA -0.652 57.489 58.100 0.068 0.000 1.348 51 Y CB 0.977 39.442 38.460 0.009 0.000 1.294 51 Y HN 0.166 nan 8.280 nan 0.000 0.525 52 Y N 0.144 120.482 120.300 0.063 0.000 3.022 52 Y HA 0.168 4.718 4.550 -0.000 0.000 0.275 52 Y C -0.241 175.665 175.900 0.010 0.000 1.071 52 Y CA -0.350 57.770 58.100 0.033 0.000 1.276 52 Y CB 0.548 39.011 38.460 0.005 0.000 1.325 52 Y HN 0.815 nan 8.280 nan 0.000 0.594 53 D N -1.979 118.392 120.400 -0.048 0.000 4.094 53 D HA -0.052 4.588 4.640 -0.000 0.000 0.115 53 D C 0.583 176.856 176.300 -0.045 0.000 0.478 53 D CA 0.797 54.773 54.000 -0.040 0.000 0.651 53 D CB -0.894 39.864 40.800 -0.070 0.000 1.559 53 D HN 0.416 nan 8.370 nan 0.000 0.251 54 G N 0.197 108.879 108.800 -0.197 0.000 2.911 54 G HA2 0.611 4.571 3.960 -0.000 0.000 0.299 54 G HA3 0.611 4.571 3.960 -0.000 0.000 0.299 54 G C -1.396 172.922 174.900 -0.971 0.000 1.283 54 G CA -0.628 44.210 45.100 -0.436 0.000 0.805 54 G HN 0.043 nan 8.290 nan 0.000 0.548 55 R N 0.152 120.144 120.500 -0.846 0.000 2.312 55 R HA 0.413 4.753 4.340 -0.000 0.000 0.310 55 R C 0.550 176.710 176.300 -0.234 0.000 1.064 55 R CA -0.313 55.360 56.100 -0.712 0.000 0.983 55 R CB 0.986 30.964 30.300 -0.537 0.000 1.139 55 R HN 0.395 nan 8.270 nan 0.000 0.536 56 Q N 1.366 121.095 119.800 -0.119 0.000 2.008 56 Q HA 0.063 4.403 4.340 -0.000 0.000 0.196 56 Q C 0.239 176.226 176.000 -0.022 0.000 0.973 56 Q CA 1.195 56.966 55.803 -0.053 0.000 0.826 56 Q CB 0.280 28.998 28.738 -0.033 0.000 0.894 56 Q HN 0.441 nan 8.270 nan 0.000 0.439 57 V N 2.081 122.002 119.914 0.011 0.000 2.530 57 V HA 0.090 4.210 4.120 -0.000 0.000 0.282 57 V C -0.006 176.111 176.094 0.038 0.000 1.048 57 V CA -0.708 61.606 62.300 0.024 0.000 0.997 57 V CB 0.360 32.207 31.823 0.040 0.000 0.987 57 V HN 0.177 nan 8.190 nan 0.000 0.477 58 L N 4.901 126.140 121.223 0.027 0.000 2.559 58 L HA 0.325 4.665 4.340 -0.000 0.000 0.274 58 L C 1.216 178.115 176.870 0.047 0.000 1.205 58 L CA 1.367 56.227 54.840 0.033 0.000 0.907 58 L CB -0.798 41.274 42.059 0.021 0.000 1.153 58 L HN 1.030 nan 8.230 nan 0.000 0.490 59 A N 0.000 122.856 122.820 0.059 0.000 2.254 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 59 A CA 0.000 52.074 52.037 0.062 0.000 0.836 59 A CB 0.000 19.028 19.000 0.046 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486