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 1tgx_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNQLIPPF WKTcPKGKNL cYKMTMRAAP MVPVKRGcID VcPKSSLLIK DATA SEQUENCE YMccNTDKcN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.926 176.870 0.093 0.000 1.165 1 L CA 0.000 54.876 54.840 0.060 0.000 0.813 1 L CB 0.000 42.093 42.059 0.056 0.000 0.961 2 K N 3.968 124.425 120.400 0.096 0.000 2.221 2 K HA 0.852 5.175 4.320 0.005 0.000 0.258 2 K C -1.360 175.330 176.600 0.150 0.000 0.944 2 K CA -0.560 55.824 56.287 0.161 0.000 0.823 2 K CB 1.731 34.296 32.500 0.109 0.000 1.113 2 K HN 0.609 nan 8.250 nan 0.000 0.431 3 c N 1.473 120.189 118.600 0.193 0.000 2.779 3 c HA 0.420 4.994 4.570 0.005 0.000 0.314 3 c C -0.204 173.998 174.090 0.187 0.000 1.231 3 c CA -1.297 55.123 56.329 0.151 0.000 1.652 3 c CB 1.365 43.949 42.510 0.124 0.000 2.198 3 c HN 0.794 nan 8.230 nan 0.000 0.483 4 N N 2.039 120.822 118.700 0.138 0.000 2.503 4 N HA 0.412 5.155 4.740 0.005 0.000 0.267 4 N C -0.384 175.189 175.510 0.105 0.000 1.214 4 N CA 0.110 53.252 53.050 0.152 0.000 0.959 4 N CB 0.702 39.247 38.487 0.097 0.000 1.142 4 N HN 0.824 nan 8.380 nan 0.000 0.455 5 Q N -0.523 119.358 119.800 0.135 0.000 2.553 5 Q HA 0.406 4.749 4.340 0.005 0.000 0.293 5 Q C -0.123 175.968 176.000 0.152 0.000 1.038 5 Q CA -0.807 55.048 55.803 0.086 0.000 0.777 5 Q CB 0.827 29.592 28.738 0.046 0.000 1.487 5 Q HN 0.321 nan 8.270 nan 0.000 0.426 6 L N -0.128 121.161 121.223 0.109 0.000 2.240 6 L HA 0.158 4.501 4.340 0.005 0.000 0.211 6 L C 0.693 177.693 176.870 0.218 0.000 1.106 6 L CA 0.364 55.301 54.840 0.161 0.000 0.793 6 L CB 0.033 42.138 42.059 0.076 0.000 0.927 6 L HN 0.548 nan 8.230 nan 0.000 0.446 7 I N 0.545 121.152 120.570 0.062 0.000 2.472 7 I HA 0.234 4.407 4.170 0.005 0.000 0.290 7 I C -2.031 173.844 176.117 -0.404 0.000 1.016 7 I CA -2.774 58.466 61.300 -0.099 0.000 1.348 7 I CB 0.411 38.355 38.000 -0.095 0.000 1.417 7 I HN -0.284 nan 8.210 nan 0.000 0.521 8 P HA 0.043 nan 4.420 nan 0.000 0.265 8 P C -1.867 175.109 177.300 -0.541 0.000 1.187 8 P CA -0.560 61.939 63.100 -1.003 0.000 0.766 8 P CB -0.127 31.167 31.700 -0.677 0.000 0.820 9 P HA 0.091 nan 4.420 nan 0.000 0.255 9 P C -0.398 176.769 177.300 -0.222 0.000 1.357 9 P CA -0.026 62.825 63.100 -0.416 0.000 0.839 9 P CB -0.289 31.283 31.700 -0.215 0.000 1.356 10 F N -3.083 116.857 119.950 -0.017 0.000 2.746 10 F HA -0.135 4.395 4.527 0.005 0.000 0.315 10 F C 0.411 176.313 175.800 0.170 0.000 0.666 10 F CA 0.583 58.624 58.000 0.068 0.000 1.381 10 F CB -2.610 36.450 39.000 0.100 0.000 1.739 10 F HN 0.313 nan 8.300 nan 0.000 0.322 11 W N 1.177 122.536 121.300 0.097 0.000 3.075 11 W HA 0.709 5.371 4.660 0.005 0.000 0.334 11 W C -1.115 175.422 176.519 0.029 0.000 1.243 11 W CA -0.846 56.537 57.345 0.064 0.000 1.170 11 W CB 1.397 30.893 29.460 0.061 0.000 1.452 11 W HN 0.053 nan 8.180 nan 0.000 0.572 12 K N 0.152 120.635 120.400 0.138 0.000 2.556 12 K HA 0.590 4.913 4.320 0.005 0.000 0.274 12 K C -1.113 175.609 176.600 0.202 0.000 0.966 12 K CA -0.687 55.559 56.287 -0.068 0.000 0.865 12 K CB 1.999 34.448 32.500 -0.084 0.000 1.444 12 K HN 0.245 nan 8.250 nan 0.000 0.433 13 T N 1.517 116.157 114.554 0.143 0.000 2.817 13 T HA 0.223 4.576 4.350 0.005 0.000 0.293 13 T C -0.055 174.705 174.700 0.100 0.000 0.964 13 T CA -0.420 61.787 62.100 0.179 0.000 1.085 13 T CB 0.181 69.146 68.868 0.162 0.000 0.921 13 T HN 0.544 nan 8.240 nan 0.000 0.502 14 c N 6.636 125.295 118.600 0.098 0.000 2.644 14 c HA 0.360 4.933 4.570 0.005 0.000 0.417 14 c C -0.811 173.310 174.090 0.052 0.000 1.304 14 c CA -1.147 55.225 56.329 0.072 0.000 2.035 14 c CB -0.504 42.051 42.510 0.075 0.000 2.673 14 c HN 0.716 nan 8.230 nan 0.000 0.602 15 P HA 0.193 nan 4.420 nan 0.000 0.277 15 P C -0.905 176.410 177.300 0.025 0.000 1.271 15 P CA -0.495 62.622 63.100 0.027 0.000 0.795 15 P CB 0.548 32.259 31.700 0.020 0.000 1.101 16 K N -0.009 120.402 120.400 0.018 0.000 2.472 16 K HA 0.259 4.582 4.320 0.005 0.000 0.280 16 K C 1.158 177.765 176.600 0.011 0.000 1.028 16 K CA 1.518 57.814 56.287 0.015 0.000 1.045 16 K CB -1.115 31.392 32.500 0.011 0.000 0.902 16 K HN 0.803 nan 8.250 nan 0.000 0.478 17 G N 3.561 112.367 108.800 0.010 0.000 2.213 17 G HA2 -0.251 3.712 3.960 0.005 0.000 0.236 17 G HA3 -0.251 3.712 3.960 0.005 0.000 0.236 17 G C -0.435 174.467 174.900 0.003 0.000 0.991 17 G CA 0.218 45.320 45.100 0.004 0.000 0.629 17 G HN 0.542 nan 8.290 nan 0.000 0.517 18 K N 0.652 121.060 120.400 0.013 0.000 2.347 18 K HA 0.453 4.777 4.320 0.005 0.000 0.262 18 K C -0.002 176.614 176.600 0.027 0.000 1.052 18 K CA -0.405 55.892 56.287 0.017 0.000 0.946 18 K CB 0.577 33.094 32.500 0.029 0.000 1.220 18 K HN 0.247 nan 8.250 nan 0.000 0.450 19 N N 2.205 120.917 118.700 0.020 0.000 2.214 19 N HA 0.173 4.916 4.740 0.005 0.000 0.214 19 N C -0.862 174.668 175.510 0.034 0.000 1.132 19 N CA -0.003 53.062 53.050 0.025 0.000 0.856 19 N CB 0.432 38.929 38.487 0.015 0.000 1.020 19 N HN 0.227 nan 8.380 nan 0.000 0.509 20 L N -0.275 120.975 121.223 0.044 0.000 2.371 20 L HA 0.578 4.921 4.340 0.005 0.000 0.262 20 L C -0.806 176.132 176.870 0.113 0.000 1.006 20 L CA -1.049 53.829 54.840 0.063 0.000 0.818 20 L CB 2.172 44.258 42.059 0.045 0.000 1.354 20 L HN -0.013 nan 8.230 nan 0.000 0.415 21 c N 1.094 119.772 118.600 0.131 0.000 2.366 21 c HA 0.787 5.361 4.570 0.005 0.000 0.345 21 c C -0.542 173.697 174.090 0.249 0.000 1.209 21 c CA -0.571 55.861 56.329 0.173 0.000 2.050 21 c CB 0.726 43.301 42.510 0.108 0.000 2.359 21 c HN 0.673 nan 8.230 nan 0.000 0.527 22 Y N -0.082 120.255 120.300 0.060 0.000 2.625 22 Y HA 0.785 5.338 4.550 0.004 0.000 0.338 22 Y C -1.033 174.922 175.900 0.092 0.000 1.123 22 Y CA -1.653 56.495 58.100 0.080 0.000 1.046 22 Y CB 1.076 39.588 38.460 0.087 0.000 1.299 22 Y HN 0.655 nan 8.280 nan 0.000 0.464 23 K N 2.973 123.346 120.400 -0.045 0.000 2.501 23 K HA 0.616 4.940 4.320 0.005 0.000 0.252 23 K C -1.938 174.695 176.600 0.056 0.000 0.934 23 K CA -0.948 55.266 56.287 -0.121 0.000 0.797 23 K CB 2.195 34.664 32.500 -0.052 0.000 1.270 23 K HN 1.011 nan 8.250 nan 0.000 0.431 24 M N 3.745 123.339 119.600 -0.009 0.000 2.243 24 M HA 0.385 4.868 4.480 0.005 0.000 0.324 24 M C -1.268 174.966 176.300 -0.110 0.000 1.031 24 M CA -0.156 55.102 55.300 -0.069 0.000 0.949 24 M CB 1.821 34.422 32.600 0.003 0.000 1.615 24 M HN 0.854 nan 8.290 nan 0.000 0.430 25 T N 1.825 116.290 114.554 -0.148 0.000 2.865 25 T HA 0.541 4.895 4.350 0.005 0.000 0.294 25 T C -0.709 173.922 174.700 -0.115 0.000 1.119 25 T CA -1.045 60.993 62.100 -0.103 0.000 1.007 25 T CB 1.860 70.688 68.868 -0.067 0.000 1.225 25 T HN 0.858 nan 8.240 nan 0.000 0.515 26 M N 1.905 121.459 119.600 -0.077 0.000 2.318 26 M HA 0.425 4.908 4.480 0.005 0.000 0.347 26 M C 0.432 176.703 176.300 -0.049 0.000 1.175 26 M CA -0.856 54.405 55.300 -0.064 0.000 1.075 26 M CB 1.276 33.849 32.600 -0.045 0.000 1.614 26 M HN 0.795 nan 8.290 nan 0.000 0.456 27 R N 3.831 124.305 120.500 -0.043 0.000 2.537 27 R HA 0.085 4.428 4.340 0.005 0.000 0.281 27 R C 0.355 176.641 176.300 -0.023 0.000 0.988 27 R CA 1.345 57.427 56.100 -0.030 0.000 1.077 27 R CB 0.048 30.335 30.300 -0.023 0.000 0.932 27 R HN 1.044 nan 8.270 nan 0.000 0.409 28 A N 2.175 124.983 122.820 -0.019 0.000 3.021 28 A HA -0.232 4.091 4.320 0.005 0.000 0.257 28 A C 0.359 177.933 177.584 -0.017 0.000 1.277 28 A CA 1.324 53.351 52.037 -0.016 0.000 1.012 28 A CB -1.838 17.155 19.000 -0.013 0.000 1.147 28 A HN 1.109 nan 8.150 nan 0.000 0.861 29 A N -0.846 121.961 122.820 -0.022 0.000 3.308 29 A HA 0.679 5.002 4.320 0.005 0.000 0.275 29 A C -0.740 176.828 177.584 -0.026 0.000 0.950 29 A CA 0.020 52.043 52.037 -0.023 0.000 0.987 29 A CB 0.343 19.329 19.000 -0.023 0.000 1.146 29 A HN 0.364 nan 8.150 nan 0.000 0.488 30 P HA -0.144 nan 4.420 nan 0.000 0.226 30 P C 1.360 178.644 177.300 -0.027 0.000 1.153 30 P CA 0.733 63.818 63.100 -0.026 0.000 0.777 30 P CB -0.064 31.624 31.700 -0.020 0.000 0.794 31 M N -1.660 117.925 119.600 -0.025 0.000 2.595 31 M HA 0.107 4.591 4.480 0.005 0.000 0.248 31 M C 0.072 176.354 176.300 -0.029 0.000 1.119 31 M CA 0.797 56.081 55.300 -0.027 0.000 1.079 31 M CB -0.989 31.597 32.600 -0.024 0.000 1.472 31 M HN -0.307 nan 8.290 nan 0.000 0.501 32 V N 5.147 125.044 119.914 -0.028 0.000 2.235 32 V HA 0.351 4.474 4.120 0.005 0.000 0.266 32 V C -2.265 173.810 176.094 -0.031 0.000 1.055 32 V CA -1.384 60.900 62.300 -0.027 0.000 0.844 32 V CB 0.614 32.424 31.823 -0.021 0.000 1.097 32 V HN 0.222 nan 8.190 nan 0.000 0.453 33 P HA 0.111 nan 4.420 nan 0.000 0.271 33 P C 0.798 178.079 177.300 -0.033 0.000 1.220 33 P CA 0.185 63.259 63.100 -0.042 0.000 0.768 33 P CB 1.908 33.578 31.700 -0.050 0.000 0.848 34 V N 0.327 120.221 119.914 -0.033 0.000 3.471 34 V HA 0.301 4.424 4.120 0.005 0.000 0.258 34 V C 0.540 176.633 176.094 -0.001 0.000 1.192 34 V CA 0.854 63.146 62.300 -0.013 0.000 1.116 34 V CB -0.728 31.089 31.823 -0.010 0.000 0.792 34 V HN 0.363 nan 8.190 nan 0.000 0.459 35 K N 0.493 120.880 120.400 -0.021 0.000 2.523 35 K HA 0.721 5.044 4.320 0.005 0.000 0.257 35 K C -1.158 175.317 176.600 -0.208 0.000 0.932 35 K CA -0.626 55.644 56.287 -0.029 0.000 0.812 35 K CB 3.003 35.572 32.500 0.115 0.000 1.326 35 K HN 0.180 nan 8.250 nan 0.000 0.433 36 R N 1.114 121.446 120.500 -0.281 0.000 2.523 36 R HA 0.522 4.865 4.340 0.005 0.000 0.278 36 R C -1.135 174.987 176.300 -0.298 0.000 1.150 36 R CA -0.334 55.533 56.100 -0.389 0.000 0.987 36 R CB 1.759 31.960 30.300 -0.164 0.000 1.232 36 R HN 0.914 nan 8.270 nan 0.000 0.424 37 G N 1.451 110.041 108.800 -0.350 0.000 2.392 37 G HA2 0.203 4.166 3.960 0.005 0.000 0.260 37 G HA3 0.203 4.166 3.960 0.005 0.000 0.260 37 G C -1.367 173.654 174.900 0.202 0.000 1.226 37 G CA -0.532 44.572 45.100 0.006 0.000 0.913 37 G HN 0.612 nan 8.290 nan 0.000 0.483 38 c N -0.067 118.688 118.600 0.258 0.000 2.370 38 c HA 0.900 5.473 4.570 0.005 0.000 0.354 38 c C 0.332 174.555 174.090 0.221 0.000 1.218 38 c CA -0.095 56.370 56.329 0.227 0.000 2.154 38 c CB 0.160 42.748 42.510 0.130 0.000 2.391 38 c HN 0.725 nan 8.230 nan 0.000 0.540 39 I N 0.995 121.626 120.570 0.102 0.000 3.093 39 I HA 0.331 4.505 4.170 0.005 0.000 0.308 39 I C -0.184 175.898 176.117 -0.058 0.000 1.303 39 I CA -0.417 60.838 61.300 -0.074 0.000 0.975 39 I CB 2.122 39.886 38.000 -0.394 0.000 1.286 39 I HN 0.814 nan 8.210 nan 0.000 0.459 40 D N 3.317 123.665 120.400 -0.088 0.000 2.255 40 D HA 0.014 4.657 4.640 0.005 0.000 0.224 40 D C 0.408 176.658 176.300 -0.083 0.000 0.997 40 D CA 1.113 55.074 54.000 -0.065 0.000 0.906 40 D CB -0.448 40.318 40.800 -0.056 0.000 1.047 40 D HN 0.214 nan 8.370 nan 0.000 0.458 41 V N -1.018 118.825 119.914 -0.118 0.000 2.427 41 V HA 0.408 4.531 4.120 0.005 0.000 0.286 41 V C 0.148 176.135 176.094 -0.178 0.000 1.034 41 V CA -1.702 60.526 62.300 -0.121 0.000 0.893 41 V CB 1.018 32.778 31.823 -0.106 0.000 0.982 41 V HN 0.436 nan 8.190 nan 0.000 0.452 42 c N 7.896 126.408 118.600 -0.147 0.000 2.627 42 c HA 0.545 5.118 4.570 0.005 0.000 0.404 42 c C -1.386 172.559 174.090 -0.243 0.000 1.340 42 c CA -0.697 55.523 56.329 -0.182 0.000 1.758 42 c CB -0.285 42.176 42.510 -0.082 0.000 2.501 42 c HN 0.968 nan 8.230 nan 0.000 0.588 43 P HA 0.198 nan 4.420 nan 0.000 0.272 43 P C -0.743 176.374 177.300 -0.305 0.000 1.230 43 P CA -0.246 62.551 63.100 -0.505 0.000 0.788 43 P CB 0.446 31.519 31.700 -1.045 0.000 0.949 44 K N 1.212 121.526 120.400 -0.143 0.000 2.249 44 K HA 0.264 4.587 4.320 0.005 0.000 0.280 44 K C -0.076 176.620 176.600 0.160 0.000 1.033 44 K CA -0.135 56.157 56.287 0.009 0.000 0.946 44 K CB 0.412 32.916 32.500 0.008 0.000 1.005 44 K HN 0.429 nan 8.250 nan 0.000 0.469 45 S N 1.006 116.825 115.700 0.199 0.000 2.632 45 S HA 0.237 4.710 4.470 0.005 0.000 0.267 45 S C -0.087 174.586 174.600 0.121 0.000 1.276 45 S CA -0.728 57.605 58.200 0.222 0.000 0.998 45 S CB 1.246 64.540 63.200 0.157 0.000 0.953 45 S HN 0.777 nan 8.310 nan 0.000 0.547 46 S N 0.929 116.679 115.700 0.083 0.000 2.851 46 S HA 0.476 4.949 4.470 0.005 0.000 0.317 46 S C 0.782 175.397 174.600 0.025 0.000 1.144 46 S CA -0.882 57.347 58.200 0.050 0.000 0.862 46 S CB 0.162 63.392 63.200 0.050 0.000 1.259 46 S HN 0.444 nan 8.310 nan 0.000 0.564 47 L N -0.168 121.065 121.223 0.016 0.000 2.012 47 L HA 0.054 4.397 4.340 0.005 0.000 0.210 47 L C 1.921 178.789 176.870 -0.003 0.000 1.073 47 L CA 2.136 56.981 54.840 0.007 0.000 0.748 47 L CB -1.027 41.036 42.059 0.007 0.000 0.891 47 L HN 0.821 nan 8.230 nan 0.000 0.431 48 L N -0.666 120.552 121.223 -0.008 0.000 2.354 48 L HA 0.220 4.563 4.340 0.005 0.000 0.212 48 L C 0.868 177.711 176.870 -0.045 0.000 1.091 48 L CA 0.580 55.407 54.840 -0.021 0.000 0.828 48 L CB 0.275 42.325 42.059 -0.015 0.000 0.973 48 L HN 0.052 nan 8.230 nan 0.000 0.461 49 I N 1.355 121.890 120.570 -0.058 0.000 2.354 49 I HA 0.275 4.448 4.170 0.005 0.000 0.292 49 I C -0.542 175.469 176.117 -0.177 0.000 0.989 49 I CA -0.708 60.507 61.300 -0.143 0.000 1.188 49 I CB 1.056 38.969 38.000 -0.146 0.000 1.342 49 I HN -0.094 nan 8.210 nan 0.000 0.457 50 K N 6.568 126.827 120.400 -0.235 0.000 2.292 50 K HA 0.517 4.840 4.320 0.005 0.000 0.257 50 K C -1.291 175.165 176.600 -0.241 0.000 0.940 50 K CA -0.719 55.474 56.287 -0.155 0.000 0.811 50 K CB 1.971 34.433 32.500 -0.064 0.000 1.120 50 K HN 0.317 nan 8.250 nan 0.000 0.428 51 Y N 1.713 122.047 120.300 0.056 0.000 2.468 51 Y HA 0.491 5.043 4.550 0.002 0.000 0.342 51 Y C 0.220 176.165 175.900 0.074 0.000 1.021 51 Y CA -1.298 56.854 58.100 0.088 0.000 1.079 51 Y CB 1.825 40.343 38.460 0.097 0.000 1.226 51 Y HN 0.514 nan 8.280 nan 0.000 0.460 52 M N 1.526 121.282 119.600 0.260 0.000 2.457 52 M HA 0.812 5.296 4.480 0.005 0.000 0.300 52 M C -1.866 174.546 176.300 0.186 0.000 1.141 52 M CA -0.997 54.402 55.300 0.165 0.000 0.901 52 M CB 1.296 33.956 32.600 0.099 0.000 1.687 52 M HN 0.483 nan 8.290 nan 0.000 0.449 53 c N 2.260 120.941 118.600 0.136 0.000 2.712 53 c HA 1.006 5.579 4.570 0.005 0.000 0.308 53 c C -0.266 173.875 174.090 0.085 0.000 1.201 53 c CA -0.589 55.817 56.329 0.128 0.000 1.554 53 c CB 1.083 43.647 42.510 0.091 0.000 2.117 53 c HN 1.236 nan 8.230 nan 0.000 0.480 54 c N 1.741 120.390 118.600 0.081 0.000 3.318 54 c HA 0.762 5.335 4.570 0.005 0.000 0.322 54 c C -0.107 174.014 174.090 0.052 0.000 1.398 54 c CA -0.554 55.809 56.329 0.057 0.000 1.339 54 c CB 1.695 44.235 42.510 0.050 0.000 1.668 54 c HN 0.886 nan 8.230 nan 0.000 0.462 55 N N -0.311 118.412 118.700 0.039 0.000 2.299 55 N HA 0.208 4.951 4.740 0.005 0.000 0.246 55 N C -0.270 175.257 175.510 0.029 0.000 1.254 55 N CA 0.320 53.390 53.050 0.034 0.000 0.879 55 N CB 0.252 38.755 38.487 0.026 0.000 1.214 55 N HN 1.062 nan 8.380 nan 0.000 0.510 56 T N -3.025 111.545 114.554 0.027 0.000 2.924 56 T HA 0.394 4.748 4.350 0.005 0.000 0.291 56 T C -0.617 174.095 174.700 0.020 0.000 1.045 56 T CA -0.702 61.410 62.100 0.018 0.000 1.015 56 T CB 1.492 70.366 68.868 0.010 0.000 1.103 56 T HN -0.162 nan 8.240 nan 0.000 0.496 57 D N 1.780 122.185 120.400 0.009 0.000 2.586 57 D HA 0.075 4.718 4.640 0.005 0.000 0.234 57 D C 0.424 176.726 176.300 0.004 0.000 1.132 57 D CA 0.865 54.868 54.000 0.004 0.000 0.860 57 D CB 0.180 40.965 40.800 -0.025 0.000 1.159 57 D HN 0.692 nan 8.370 nan 0.000 0.490 58 K N 0.811 121.226 120.400 0.024 0.000 3.071 58 K HA -0.234 4.089 4.320 0.005 0.000 0.262 58 K C 0.952 177.565 176.600 0.021 0.000 0.977 58 K CA 0.596 56.902 56.287 0.031 0.000 0.721 58 K CB -1.971 30.530 32.500 0.002 0.000 1.293 58 K HN 0.678 nan 8.250 nan 0.000 0.475 59 c N -0.898 117.718 118.600 0.027 0.000 2.618 59 c HA 0.087 4.660 4.570 0.005 0.000 0.264 59 c C 1.153 175.257 174.090 0.023 0.000 1.334 59 c CA -0.068 56.274 56.329 0.022 0.000 1.731 59 c CB -0.968 41.558 42.510 0.026 0.000 1.852 59 c HN 0.576 nan 8.230 nan 0.000 0.566 60 N N 0.000 118.716 118.700 0.026 0.000 1.763 60 N HA 0.000 4.743 4.740 0.005 0.000 0.220 60 N CA 0.000 53.058 53.050 0.014 0.000 0.885 60 N CB 0.000 38.494 38.487 0.011 0.000 1.341 60 N HN 0.000 nan 8.380 nan 0.000 0.667