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 6cro_1_A DATA FIRST_RESID 2 DATA SEQUENCE EQRITLKDYA MRFGQTKTAK DLGVYQSAIN KAIHAGRKIF LTINADGSVY DATA SEQUENCE AEEVKPFPSN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.634 176.600 0.057 0.000 1.382 2 E CA 0.000 56.429 56.400 0.048 0.000 0.976 2 E CB 0.000 29.718 29.700 0.031 0.000 0.812 3 Q N 1.654 121.501 119.800 0.078 0.000 2.259 3 Q HA 0.356 4.696 4.340 0.000 0.000 0.246 3 Q C 0.021 176.085 176.000 0.107 0.000 0.920 3 Q CA -0.329 55.529 55.803 0.091 0.000 0.895 3 Q CB 2.120 30.926 28.738 0.114 0.000 1.220 3 Q HN 0.269 nan 8.270 nan 0.000 0.439 4 R N 2.559 123.124 120.500 0.107 0.000 2.255 4 R HA 0.543 4.883 4.340 0.000 0.000 0.326 4 R C -1.039 175.363 176.300 0.170 0.000 0.986 4 R CA -0.166 56.014 56.100 0.133 0.000 0.847 4 R CB 0.616 30.980 30.300 0.107 0.000 1.111 4 R HN 0.669 nan 8.270 nan 0.000 0.452 5 I N 2.441 123.134 120.570 0.204 0.000 2.913 5 I HA 0.278 4.449 4.170 0.000 0.000 0.302 5 I C -0.739 175.485 176.117 0.178 0.000 1.246 5 I CA -0.596 60.823 61.300 0.199 0.000 1.010 5 I CB 2.854 40.989 38.000 0.224 0.000 1.259 5 I HN 0.652 nan 8.210 nan 0.000 0.434 6 T N 4.657 119.269 114.554 0.095 0.000 2.918 6 T HA 0.116 4.466 4.350 0.000 0.000 0.302 6 T C 0.941 175.624 174.700 -0.028 0.000 1.045 6 T CA -0.120 61.936 62.100 -0.074 0.000 1.114 6 T CB 0.828 69.644 68.868 -0.087 0.000 0.965 6 T HN 0.497 nan 8.240 nan 0.000 0.540 7 L N 4.552 125.696 121.223 -0.132 0.000 1.970 7 L HA -0.055 4.285 4.340 0.000 0.000 0.212 7 L C 2.508 179.395 176.870 0.028 0.000 1.071 7 L CA 2.112 56.922 54.840 -0.051 0.000 0.751 7 L CB -0.829 41.162 42.059 -0.113 0.000 0.889 7 L HN 0.779 nan 8.230 nan 0.000 0.432 8 K N -0.624 119.747 120.400 -0.049 0.000 2.034 8 K HA -0.301 4.019 4.320 0.000 0.000 0.214 8 K C 2.073 178.674 176.600 0.000 0.000 1.051 8 K CA 2.254 58.513 56.287 -0.045 0.000 0.931 8 K CB -0.724 31.724 32.500 -0.086 0.000 0.715 8 K HN 0.498 nan 8.250 nan 0.000 0.446 9 D N -0.507 119.898 120.400 0.008 0.000 2.103 9 D HA -0.235 4.405 4.640 0.000 0.000 0.190 9 D C 1.886 178.219 176.300 0.056 0.000 0.997 9 D CA 1.581 55.593 54.000 0.021 0.000 0.833 9 D CB -0.444 40.382 40.800 0.044 0.000 0.961 9 D HN 0.414 nan 8.370 nan 0.000 0.447 10 Y N 1.100 121.417 120.300 0.028 0.000 2.165 10 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 10 Y C 2.185 178.166 175.900 0.136 0.000 1.155 10 Y CA 2.196 60.383 58.100 0.145 0.000 1.164 10 Y CB -0.516 38.051 38.460 0.179 0.000 0.978 10 Y HN 0.017 nan 8.280 nan 0.000 0.513 11 A N 0.006 122.993 122.820 0.278 0.000 1.902 11 A HA -0.222 4.098 4.320 0.000 0.000 0.217 11 A C 2.298 179.883 177.584 0.001 0.000 1.181 11 A CA 2.013 54.146 52.037 0.161 0.000 0.623 11 A CB -0.793 18.269 19.000 0.104 0.000 0.818 11 A HN 0.594 nan 8.150 nan 0.000 0.443 12 M N -0.892 118.679 119.600 -0.049 0.000 2.175 12 M HA -0.130 4.350 4.480 0.000 0.000 0.264 12 M C 2.312 178.483 176.300 -0.215 0.000 1.063 12 M CA 1.136 56.375 55.300 -0.101 0.000 1.119 12 M CB -0.139 32.408 32.600 -0.088 0.000 1.377 12 M HN 0.309 nan 8.290 nan 0.000 0.415 13 R N -0.365 119.908 120.500 -0.378 0.000 2.062 13 R HA -0.070 4.270 4.340 0.000 0.000 0.231 13 R C 1.894 177.691 176.300 -0.839 0.000 1.136 13 R CA 1.592 57.261 56.100 -0.718 0.000 0.948 13 R CB -0.952 28.579 30.300 -1.281 0.000 0.845 13 R HN 0.368 nan 8.270 nan 0.000 0.430 14 F N -0.072 119.710 119.950 -0.280 0.000 2.569 14 F HA 0.302 4.829 4.527 0.000 0.000 0.295 14 F C 1.099 176.838 175.800 -0.102 0.000 1.115 14 F CA 0.562 58.421 58.000 -0.235 0.000 1.450 14 F CB -0.079 38.686 39.000 -0.391 0.000 1.107 14 F HN 0.235 nan 8.300 nan 0.000 0.563 15 G N 0.713 109.542 108.800 0.048 0.000 3.209 15 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 15 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 15 G C 0.205 175.163 174.900 0.096 0.000 1.065 15 G CA -0.427 44.706 45.100 0.056 0.000 0.812 15 G HN 0.215 nan 8.290 nan 0.000 0.573 16 Q N 0.548 120.390 119.800 0.071 0.000 2.118 16 Q HA -0.269 4.071 4.340 0.000 0.000 0.211 16 Q C 2.906 178.955 176.000 0.081 0.000 0.998 16 Q CA 2.937 58.786 55.803 0.078 0.000 0.872 16 Q CB -0.364 28.408 28.738 0.057 0.000 0.925 16 Q HN 0.929 nan 8.270 nan 0.000 0.414 17 T N 0.799 115.390 114.554 0.062 0.000 2.622 17 T HA -0.225 4.125 4.350 0.000 0.000 0.266 17 T C 1.695 176.423 174.700 0.047 0.000 1.047 17 T CA 1.451 63.575 62.100 0.040 0.000 1.159 17 T CB -0.330 68.555 68.868 0.027 0.000 0.863 17 T HN 0.262 nan 8.240 nan 0.000 0.422 18 K N 0.939 121.383 120.400 0.075 0.000 2.009 18 K HA -0.196 4.124 4.320 0.000 0.000 0.210 18 K C 2.410 179.073 176.600 0.104 0.000 1.049 18 K CA 1.929 58.260 56.287 0.074 0.000 0.929 18 K CB -0.790 31.766 32.500 0.093 0.000 0.714 18 K HN 0.333 nan 8.250 nan 0.000 0.440 19 T N 1.103 115.783 114.554 0.210 0.000 2.505 19 T HA -0.265 4.085 4.350 0.000 0.000 0.259 19 T C 1.869 176.615 174.700 0.077 0.000 1.158 19 T CA 2.266 64.525 62.100 0.266 0.000 1.190 19 T CB -0.698 68.344 68.868 0.291 0.000 0.864 19 T HN 0.518 nan 8.240 nan 0.000 0.413 20 A N 1.676 124.534 122.820 0.063 0.000 1.909 20 A HA -0.335 3.985 4.320 0.000 0.000 0.221 20 A C 2.168 179.747 177.584 -0.009 0.000 1.223 20 A CA 2.979 55.028 52.037 0.021 0.000 0.658 20 A CB -0.925 18.091 19.000 0.026 0.000 0.831 20 A HN 0.652 nan 8.150 nan 0.000 0.462 21 K N -0.515 119.877 120.400 -0.013 0.000 2.020 21 K HA -0.250 4.070 4.320 0.000 0.000 0.212 21 K C 1.498 178.081 176.600 -0.028 0.000 1.050 21 K CA 2.014 58.279 56.287 -0.036 0.000 0.929 21 K CB -0.449 32.031 32.500 -0.033 0.000 0.714 21 K HN 0.523 nan 8.250 nan 0.000 0.443 22 D N 0.818 121.207 120.400 -0.018 0.000 2.190 22 D HA -0.183 4.457 4.640 0.000 0.000 0.200 22 D C 1.751 178.014 176.300 -0.062 0.000 0.992 22 D CA 1.301 55.275 54.000 -0.044 0.000 0.854 22 D CB -0.097 40.664 40.800 -0.064 0.000 0.936 22 D HN 0.363 nan 8.370 nan 0.000 0.462 23 L N -0.311 120.874 121.223 -0.063 0.000 2.591 23 L HA 0.259 4.599 4.340 0.000 0.000 0.228 23 L C 1.142 177.995 176.870 -0.030 0.000 1.133 23 L CA 0.098 54.899 54.840 -0.066 0.000 0.880 23 L CB -0.215 41.787 42.059 -0.095 0.000 1.033 23 L HN -0.063 nan 8.230 nan 0.000 0.450 24 G N 0.898 109.687 108.800 -0.019 0.000 2.370 24 G HA2 -0.131 3.829 3.960 0.000 0.000 0.295 24 G HA3 -0.131 3.829 3.960 0.000 0.000 0.295 24 G C -0.453 174.472 174.900 0.042 0.000 1.045 24 G CA 0.422 45.524 45.100 0.002 0.000 1.199 24 G HN 0.239 nan 8.290 nan 0.000 0.513 25 V N 0.528 120.473 119.914 0.052 0.000 3.225 25 V HA 0.656 4.776 4.120 0.000 0.000 0.293 25 V C -0.959 175.232 176.094 0.162 0.000 1.405 25 V CA -1.654 60.736 62.300 0.151 0.000 1.038 25 V CB 1.416 33.292 31.823 0.088 0.000 1.123 25 V HN 0.559 nan 8.190 nan 0.000 0.447 26 Y N 3.143 123.444 120.300 0.000 0.000 2.377 26 Y HA 0.221 4.771 4.550 0.000 0.000 0.330 26 Y C 1.580 177.486 175.900 0.011 0.000 1.108 26 Y CA 0.621 58.725 58.100 0.007 0.000 1.308 26 Y CB 0.718 39.182 38.460 0.007 0.000 1.216 26 Y HN 0.783 nan 8.280 nan 0.000 0.518 27 Q N 1.778 121.637 119.800 0.098 0.000 2.124 27 Q HA -0.329 4.011 4.340 0.000 0.000 0.215 27 Q C 1.893 177.948 176.000 0.091 0.000 1.015 27 Q CA 3.109 58.955 55.803 0.072 0.000 0.890 27 Q CB -0.055 28.711 28.738 0.047 0.000 0.966 27 Q HN 0.947 nan 8.270 nan 0.000 0.412 28 S N 0.576 116.346 115.700 0.116 0.000 2.387 28 S HA -0.210 4.260 4.470 0.000 0.000 0.230 28 S C 2.052 176.702 174.600 0.084 0.000 1.035 28 S CA 1.400 59.659 58.200 0.097 0.000 1.014 28 S CB -0.747 62.513 63.200 0.100 0.000 0.836 28 S HN 0.582 nan 8.310 nan 0.000 0.466 29 A N 3.269 126.144 122.820 0.091 0.000 1.842 29 A HA -0.095 4.225 4.320 0.000 0.000 0.217 29 A C 2.114 179.725 177.584 0.046 0.000 1.206 29 A CA 1.751 53.825 52.037 0.062 0.000 0.630 29 A CB -1.033 18.008 19.000 0.068 0.000 0.839 29 A HN 0.390 nan 8.150 nan 0.000 0.447 30 I N 0.731 121.327 120.570 0.044 0.000 2.195 30 I HA -0.397 3.773 4.170 0.000 0.000 0.232 30 I C 2.384 178.512 176.117 0.018 0.000 0.986 30 I CA 2.144 63.458 61.300 0.022 0.000 1.283 30 I CB -2.044 35.976 38.000 0.034 0.000 0.990 30 I HN 0.596 nan 8.210 nan 0.000 0.390 31 N N 1.106 119.835 118.700 0.048 0.000 2.103 31 N HA -0.309 4.431 4.740 0.000 0.000 0.200 31 N C 1.932 177.517 175.510 0.125 0.000 1.016 31 N CA 2.731 55.836 53.050 0.092 0.000 0.890 31 N CB -0.253 38.323 38.487 0.149 0.000 1.075 31 N HN 0.389 nan 8.380 nan 0.000 0.506 32 K N 0.308 120.775 120.400 0.111 0.000 2.015 32 K HA -0.196 4.124 4.320 0.000 0.000 0.216 32 K C 2.117 178.756 176.600 0.065 0.000 1.052 32 K CA 1.856 58.203 56.287 0.100 0.000 0.937 32 K CB -0.395 32.141 32.500 0.059 0.000 0.719 32 K HN 0.336 nan 8.250 nan 0.000 0.446 33 A N 1.342 124.175 122.820 0.023 0.000 1.927 33 A HA -0.225 4.095 4.320 0.000 0.000 0.220 33 A C 2.078 179.636 177.584 -0.043 0.000 1.185 33 A CA 1.884 53.915 52.037 -0.009 0.000 0.639 33 A CB -0.643 18.345 19.000 -0.020 0.000 0.820 33 A HN 0.350 nan 8.150 nan 0.000 0.451 34 I N -1.805 118.711 120.570 -0.089 0.000 2.235 34 I HA -0.186 3.984 4.170 0.000 0.000 0.241 34 I C 2.377 178.372 176.117 -0.205 0.000 1.085 34 I CA 1.713 62.898 61.300 -0.192 0.000 1.378 34 I CB -1.171 36.630 38.000 -0.332 0.000 1.076 34 I HN 0.444 nan 8.210 nan 0.000 0.415 35 H N 0.942 120.009 119.070 -0.006 0.000 2.422 35 H HA -0.093 4.463 4.556 0.000 0.000 0.298 35 H C 2.320 177.643 175.328 -0.008 0.000 1.098 35 H CA 1.320 57.364 56.048 -0.006 0.000 1.315 35 H CB -0.051 29.710 29.762 -0.002 0.000 1.382 35 H HN 0.371 nan 8.280 nan 0.000 0.523 36 A N 0.346 123.219 122.820 0.088 0.000 1.986 36 A HA -0.085 4.235 4.320 0.000 0.000 0.220 36 A C 2.206 179.801 177.584 0.019 0.000 1.171 36 A CA 1.457 53.521 52.037 0.045 0.000 0.640 36 A CB -0.910 18.103 19.000 0.023 0.000 0.811 36 A HN 0.626 nan 8.150 nan 0.000 0.451 37 G N -1.666 107.130 108.800 -0.007 0.000 2.149 37 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 37 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 37 G C 0.170 175.054 174.900 -0.027 0.000 1.018 37 G CA 0.329 45.417 45.100 -0.020 0.000 0.728 37 G HN 0.698 nan 8.290 nan 0.000 0.508 38 R N 0.205 120.684 120.500 -0.035 0.000 2.543 38 R HA 0.343 4.683 4.340 0.000 0.000 0.277 38 R C 0.557 176.818 176.300 -0.064 0.000 1.074 38 R CA 0.011 56.093 56.100 -0.031 0.000 1.076 38 R CB 0.451 30.735 30.300 -0.027 0.000 0.993 38 R HN 0.163 nan 8.270 nan 0.000 0.459 39 K N 4.871 125.251 120.400 -0.033 0.000 2.273 39 K HA 0.294 4.614 4.320 0.000 0.000 0.287 39 K C -0.425 176.118 176.600 -0.095 0.000 1.089 39 K CA 0.112 56.352 56.287 -0.078 0.000 0.909 39 K CB 0.457 33.006 32.500 0.082 0.000 1.123 39 K HN 0.426 nan 8.250 nan 0.000 0.473 40 I N 2.491 122.814 120.570 -0.412 0.000 2.802 40 I HA 0.488 4.658 4.170 0.000 0.000 0.298 40 I C -0.952 174.873 176.117 -0.488 0.000 1.176 40 I CA -1.115 60.051 61.300 -0.224 0.000 1.025 40 I CB 1.650 39.566 38.000 -0.140 0.000 1.243 40 I HN 0.267 nan 8.210 nan 0.000 0.424 41 F N 3.787 123.714 119.950 -0.039 0.000 2.578 41 F HA 0.590 5.117 4.527 0.000 0.000 0.311 41 F C -0.376 175.389 175.800 -0.059 0.000 1.094 41 F CA -0.774 57.210 58.000 -0.026 0.000 0.923 41 F CB 1.543 40.549 39.000 0.010 0.000 1.230 41 F HN 0.093 nan 8.300 nan 0.000 0.450 42 L N 1.339 122.644 121.223 0.136 0.000 2.360 42 L HA 0.691 5.031 4.340 0.000 0.000 0.271 42 L C -0.240 176.696 176.870 0.109 0.000 1.057 42 L CA -0.448 54.403 54.840 0.017 0.000 0.803 42 L CB 2.084 44.064 42.059 -0.131 0.000 1.207 42 L HN 0.624 nan 8.230 nan 0.000 0.445 43 T N 3.045 117.657 114.554 0.098 0.000 2.881 43 T HA 0.506 4.856 4.350 0.000 0.000 0.291 43 T C -0.397 174.357 174.700 0.090 0.000 0.990 43 T CA -0.402 61.772 62.100 0.124 0.000 0.976 43 T CB 1.050 70.025 68.868 0.178 0.000 0.970 43 T HN 0.156 nan 8.240 nan 0.000 0.438 44 I N 3.579 124.201 120.570 0.086 0.000 2.428 44 I HA 0.508 4.678 4.170 0.000 0.000 0.296 44 I C 0.176 176.327 176.117 0.056 0.000 0.985 44 I CA -1.090 60.253 61.300 0.072 0.000 1.260 44 I CB 1.137 39.196 38.000 0.098 0.000 1.389 44 I HN 0.539 nan 8.210 nan 0.000 0.484 45 N N 2.410 121.135 118.700 0.041 0.000 2.432 45 N HA 0.640 5.380 4.740 0.000 0.000 0.292 45 N C 0.920 176.445 175.510 0.025 0.000 1.193 45 N CA -0.466 52.601 53.050 0.028 0.000 0.878 45 N CB 1.108 39.606 38.487 0.018 0.000 1.252 45 N HN 0.652 nan 8.380 nan 0.000 0.520 46 A N 1.115 123.946 122.820 0.019 0.000 1.883 46 A HA -0.384 3.936 4.320 0.000 0.000 0.226 46 A C 1.550 179.143 177.584 0.015 0.000 1.512 46 A CA 2.877 54.923 52.037 0.017 0.000 0.738 46 A CB -1.493 17.514 19.000 0.010 0.000 0.848 46 A HN 0.954 nan 8.150 nan 0.000 0.477 47 D N -1.943 118.462 120.400 0.010 0.000 2.228 47 D HA 0.185 4.825 4.640 0.000 0.000 0.203 47 D C 1.307 177.609 176.300 0.004 0.000 0.988 47 D CA 1.883 55.886 54.000 0.006 0.000 0.864 47 D CB -0.822 39.980 40.800 0.003 0.000 0.928 47 D HN 1.573 nan 8.370 nan 0.000 0.469 48 G N -0.723 108.082 108.800 0.008 0.000 2.154 48 G HA2 -0.203 3.757 3.960 0.000 0.000 0.186 48 G HA3 -0.203 3.757 3.960 0.000 0.000 0.186 48 G C 0.230 175.127 174.900 -0.005 0.000 1.000 48 G CA 0.204 45.305 45.100 0.002 0.000 0.664 48 G HN 0.819 nan 8.290 nan 0.000 0.513 49 S N -0.793 114.909 115.700 0.003 0.000 2.593 49 S HA 0.742 5.212 4.470 0.000 0.000 0.269 49 S C 0.246 174.851 174.600 0.008 0.000 1.334 49 S CA -0.121 58.081 58.200 0.004 0.000 1.015 49 S CB 2.675 65.883 63.200 0.014 0.000 0.912 49 S HN 1.070 nan 8.310 nan 0.000 0.541 50 V N 1.916 121.829 119.914 -0.002 0.000 2.864 50 V HA 0.588 4.708 4.120 0.000 0.000 0.314 50 V C -1.194 174.937 176.094 0.061 0.000 1.073 50 V CA -0.853 61.440 62.300 -0.012 0.000 0.956 50 V CB 1.687 33.428 31.823 -0.135 0.000 1.023 50 V HN 0.938 nan 8.190 nan 0.000 0.435 51 Y N 2.013 122.278 120.300 -0.059 0.000 2.442 51 Y HA 0.801 5.351 4.550 0.000 0.000 0.344 51 Y C -0.382 175.501 175.900 -0.029 0.000 0.976 51 Y CA -0.602 57.475 58.100 -0.038 0.000 1.040 51 Y CB 1.861 40.309 38.460 -0.021 0.000 1.228 51 Y HN 0.817 nan 8.280 nan 0.000 0.451 52 A N 5.603 127.827 122.820 -0.993 0.000 2.374 52 A HA 0.679 4.999 4.320 0.000 0.000 0.305 52 A C -1.435 175.747 177.584 -0.671 0.000 1.053 52 A CA -0.769 50.918 52.037 -0.584 0.000 0.726 52 A CB 1.066 19.869 19.000 -0.327 0.000 1.229 52 A HN 0.793 nan 8.150 nan 0.000 0.431 53 E N 1.502 121.566 120.200 -0.225 0.000 2.299 53 E HA 0.678 5.028 4.350 0.000 0.000 0.265 53 E C -0.710 175.948 176.600 0.096 0.000 0.911 53 E CA -0.863 55.506 56.400 -0.052 0.000 0.789 53 E CB 2.024 31.800 29.700 0.127 0.000 1.246 53 E HN 0.625 nan 8.360 nan 0.000 0.427 54 E N 1.319 121.575 120.200 0.093 0.000 2.256 54 E HA 0.419 4.769 4.350 0.000 0.000 0.267 54 E C -1.482 175.204 176.600 0.143 0.000 0.892 54 E CA -0.996 55.487 56.400 0.138 0.000 0.775 54 E CB 2.086 31.824 29.700 0.063 0.000 1.207 54 E HN 0.361 nan 8.360 nan 0.000 0.420 55 V N 3.703 123.733 119.914 0.193 0.000 2.459 55 V HA 0.507 4.628 4.120 0.000 0.000 0.295 55 V C -0.212 175.953 176.094 0.118 0.000 1.029 55 V CA -0.595 61.794 62.300 0.148 0.000 0.874 55 V CB 1.473 33.402 31.823 0.177 0.000 0.985 55 V HN 0.657 nan 8.190 nan 0.000 0.438 56 K N 3.729 124.190 120.400 0.101 0.000 2.508 56 K HA 0.664 4.984 4.320 0.000 0.000 0.260 56 K C -2.781 173.887 176.600 0.114 0.000 0.949 56 K CA -1.550 54.795 56.287 0.097 0.000 0.834 56 K CB 2.492 35.051 32.500 0.098 0.000 1.365 56 K HN 0.508 nan 8.250 nan 0.000 0.437 57 P HA 0.213 nan 4.420 nan 0.000 0.279 57 P C -1.299 176.093 177.300 0.154 0.000 1.239 57 P CA -0.287 62.876 63.100 0.105 0.000 0.789 57 P CB 0.300 32.027 31.700 0.045 0.000 0.933 58 F N 4.333 124.292 119.950 0.015 0.000 2.436 58 F HA 0.511 5.038 4.527 0.000 0.000 0.340 58 F C -2.070 173.736 175.800 0.010 0.000 1.113 58 F CA -2.435 55.572 58.000 0.012 0.000 1.022 58 F CB 0.750 39.757 39.000 0.011 0.000 1.128 58 F HN 0.231 nan 8.300 nan 0.000 0.466 59 P HA 0.296 nan 4.420 nan 0.000 0.287 59 P C 0.172 177.169 177.300 -0.505 0.000 1.270 59 P CA -0.481 61.639 63.100 -1.633 0.000 0.844 59 P CB 1.540 32.554 31.700 -1.144 0.000 1.068 60 S N 0.904 116.459 115.700 -0.242 0.000 2.392 60 S HA -0.202 4.268 4.470 0.000 0.000 0.232 60 S C 0.972 175.522 174.600 -0.084 0.000 1.041 60 S CA 0.895 59.053 58.200 -0.070 0.000 1.026 60 S CB -1.237 61.969 63.200 0.010 0.000 0.845 60 S HN 0.573 nan 8.310 nan 0.000 0.465 61 N N 0.000 118.628 118.700 -0.120 0.000 1.763 61 N HA 0.000 4.740 4.740 0.000 0.000 0.220 61 N CA 0.000 52.998 53.050 -0.086 0.000 0.885 61 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667