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 1uwx_1_A DATA FIRST_RESID 5 DATA SEQUENCE VTTYKLVING KTLKGETTTK AVDAATAEKV FKQYANDNGV DGEWTYDDAT DATA SEQUENCE KTFTVTEK 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.115 176.094 0.034 0.000 1.182 5 V CA 0.000 62.334 62.300 0.056 0.000 1.235 5 V CB 0.000 31.850 31.823 0.045 0.000 1.184 6 T N -0.122 114.455 114.554 0.038 0.000 2.894 6 T HA 0.661 5.011 4.350 0.000 0.000 0.309 6 T C -0.424 174.174 174.700 -0.170 0.000 1.208 6 T CA 0.116 62.152 62.100 -0.107 0.000 1.016 6 T CB 2.046 70.793 68.868 -0.201 0.000 1.192 6 T HN 1.395 nan 8.240 nan 0.000 0.491 7 T N 3.891 118.332 114.554 -0.188 0.000 2.737 7 T HA 0.428 4.778 4.350 0.000 0.000 0.296 7 T C -0.948 173.642 174.700 -0.184 0.000 0.922 7 T CA 0.137 62.187 62.100 -0.084 0.000 1.079 7 T CB -0.479 68.373 68.868 -0.025 0.000 0.892 7 T HN 0.485 nan 8.240 nan 0.000 0.514 8 Y N 1.997 122.424 120.300 0.212 0.000 2.419 8 Y HA 0.528 5.079 4.550 0.000 0.000 0.328 8 Y C 0.790 176.985 175.900 0.492 0.000 1.162 8 Y CA -0.985 57.346 58.100 0.385 0.000 1.174 8 Y CB 1.390 40.139 38.460 0.482 0.000 1.228 8 Y HN 0.402 nan 8.280 nan 0.000 0.473 9 K N 2.039 122.798 120.400 0.598 0.000 2.259 9 K HA 0.648 4.968 4.320 0.000 0.000 0.249 9 K C -1.824 174.816 176.600 0.067 0.000 0.942 9 K CA -1.043 55.420 56.287 0.293 0.000 0.816 9 K CB 2.302 34.889 32.500 0.144 0.000 1.155 9 K HN 0.373 nan 8.250 nan 0.000 0.428 10 L N 2.163 123.153 121.223 -0.389 0.000 2.372 10 L HA 0.370 4.710 4.340 0.000 0.000 0.274 10 L C -1.431 175.280 176.870 -0.265 0.000 0.988 10 L CA -0.658 53.852 54.840 -0.550 0.000 0.833 10 L CB 1.832 43.121 42.059 -1.284 0.000 1.236 10 L HN 0.381 nan 8.230 nan 0.000 0.410 11 V N 6.364 126.198 119.914 -0.133 0.000 2.406 11 V HA 0.372 4.492 4.120 0.000 0.000 0.272 11 V C 0.091 176.109 176.094 -0.127 0.000 1.043 11 V CA -0.367 61.872 62.300 -0.102 0.000 0.915 11 V CB 1.361 33.149 31.823 -0.058 0.000 0.988 11 V HN 0.721 nan 8.190 nan 0.000 0.466 12 I N 4.901 125.411 120.570 -0.101 0.000 2.354 12 I HA 0.513 4.683 4.170 0.000 0.000 0.292 12 I C -0.118 175.950 176.117 -0.082 0.000 0.989 12 I CA 0.276 61.516 61.300 -0.100 0.000 1.188 12 I CB 1.213 39.193 38.000 -0.034 0.000 1.342 12 I HN 0.463 nan 8.210 nan 0.000 0.457 13 N N 6.497 125.132 118.700 -0.108 0.000 2.976 13 N HA 0.361 5.102 4.740 0.000 0.000 0.255 13 N C -0.133 175.330 175.510 -0.079 0.000 1.312 13 N CA -0.274 52.727 53.050 -0.081 0.000 0.897 13 N CB 1.546 39.984 38.487 -0.081 0.000 1.184 13 N HN 0.886 nan 8.380 nan 0.000 0.497 14 G N 0.100 108.865 108.800 -0.059 0.000 2.522 14 G HA2 0.176 4.136 3.960 0.000 0.000 0.304 14 G HA3 0.176 4.136 3.960 0.000 0.000 0.304 14 G C 0.905 175.784 174.900 -0.036 0.000 1.210 14 G CA -0.357 44.713 45.100 -0.050 0.000 0.960 14 G HN 0.197 nan 8.290 nan 0.000 0.497 15 K N -1.144 119.238 120.400 -0.030 0.000 2.057 15 K HA -0.093 4.228 4.320 0.000 0.000 0.207 15 K C 2.312 178.901 176.600 -0.018 0.000 1.049 15 K CA 2.015 58.289 56.287 -0.022 0.000 0.931 15 K CB -0.025 32.464 32.500 -0.018 0.000 0.714 15 K HN 0.607 nan 8.250 nan 0.000 0.440 16 T N -2.390 112.154 114.554 -0.017 0.000 2.954 16 T HA 0.165 4.516 4.350 0.000 0.000 0.252 16 T C 0.194 174.887 174.700 -0.011 0.000 0.983 16 T CA -0.470 61.622 62.100 -0.013 0.000 0.941 16 T CB 0.196 69.057 68.868 -0.011 0.000 1.141 16 T HN -0.079 nan 8.240 nan 0.000 0.500 17 L N 2.012 123.227 121.223 -0.013 0.000 2.272 17 L HA 0.666 5.006 4.340 0.000 0.000 0.289 17 L C -0.904 175.963 176.870 -0.005 0.000 1.032 17 L CA -0.313 54.524 54.840 -0.005 0.000 0.810 17 L CB 0.888 42.945 42.059 -0.004 0.000 1.205 17 L HN 0.072 nan 8.230 nan 0.000 0.422 18 K N 3.477 123.878 120.400 0.001 0.000 2.422 18 K HA 0.912 5.232 4.320 0.000 0.000 0.251 18 K C -0.350 176.251 176.600 0.002 0.000 0.933 18 K CA -0.362 55.921 56.287 -0.007 0.000 0.798 18 K CB 2.168 34.660 32.500 -0.013 0.000 1.238 18 K HN 0.796 nan 8.250 nan 0.000 0.428 19 G N 1.142 109.937 108.800 -0.009 0.000 2.384 19 G HA2 0.058 4.018 3.960 0.000 0.000 0.150 19 G HA3 0.058 4.018 3.960 0.000 0.000 0.150 19 G C -1.765 173.118 174.900 -0.028 0.000 1.269 19 G CA -0.481 44.613 45.100 -0.009 0.000 1.094 19 G HN 0.668 nan 8.290 nan 0.000 0.467 20 E N -1.453 118.728 120.200 -0.031 0.000 2.412 20 E HA 0.671 5.021 4.350 0.000 0.000 0.279 20 E C -1.319 175.229 176.600 -0.088 0.000 0.984 20 E CA -0.347 56.011 56.400 -0.070 0.000 0.788 20 E CB 2.155 31.825 29.700 -0.051 0.000 1.277 20 E HN 0.891 nan 8.360 nan 0.000 0.455 21 T N -0.065 114.392 114.554 -0.162 0.000 2.792 21 T HA 0.629 4.979 4.350 0.000 0.000 0.303 21 T C -1.379 173.282 174.700 -0.066 0.000 1.310 21 T CA 0.209 62.214 62.100 -0.158 0.000 1.007 21 T CB 1.835 70.470 68.868 -0.390 0.000 1.335 21 T HN 0.833 nan 8.240 nan 0.000 0.504 22 T N -0.973 113.636 114.554 0.093 0.000 2.865 22 T HA 0.808 5.158 4.350 0.000 0.000 0.294 22 T C -0.761 174.132 174.700 0.321 0.000 1.119 22 T CA -0.675 61.598 62.100 0.289 0.000 1.007 22 T CB 1.803 70.773 68.868 0.169 0.000 1.225 22 T HN 0.751 nan 8.240 nan 0.000 0.515 23 T N 0.001 114.724 114.554 0.282 0.000 2.932 23 T HA 0.511 4.861 4.350 0.000 0.000 0.318 23 T C -1.768 172.985 174.700 0.088 0.000 1.265 23 T CA -0.760 61.367 62.100 0.044 0.000 1.036 23 T CB 1.565 70.257 68.868 -0.292 0.000 1.209 23 T HN 0.736 nan 8.240 nan 0.000 0.484 24 K N 2.036 122.466 120.400 0.050 0.000 2.240 24 K HA 0.786 5.106 4.320 0.000 0.000 0.271 24 K C -0.759 175.886 176.600 0.075 0.000 1.018 24 K CA -0.598 55.736 56.287 0.078 0.000 0.874 24 K CB 1.546 34.072 32.500 0.044 0.000 1.098 24 K HN 0.672 nan 8.250 nan 0.000 0.458 25 A N 2.156 125.082 122.820 0.176 0.000 2.594 25 A HA 0.339 4.659 4.320 0.000 0.000 0.291 25 A C 0.613 178.307 177.584 0.184 0.000 1.105 25 A CA -0.726 51.380 52.037 0.114 0.000 0.694 25 A CB 1.149 20.133 19.000 -0.027 0.000 1.291 25 A HN 0.404 nan 8.150 nan 0.000 0.410 26 V N 0.571 120.530 119.914 0.074 0.000 2.343 26 V HA -0.012 4.108 4.120 0.000 0.000 0.247 26 V C 0.604 176.767 176.094 0.115 0.000 1.051 26 V CA 2.715 65.059 62.300 0.073 0.000 1.036 26 V CB -0.978 30.854 31.823 0.016 0.000 0.654 26 V HN 1.046 nan 8.190 nan 0.000 0.451 27 D N -3.940 116.484 120.400 0.041 0.000 2.665 27 D HA 0.514 5.154 4.640 0.000 0.000 0.287 27 D C 0.461 176.534 176.300 -0.378 0.000 1.266 27 D CA 0.025 54.026 54.000 0.002 0.000 0.830 27 D CB 1.142 41.936 40.800 -0.011 0.000 1.356 27 D HN -0.036 nan 8.370 nan 0.000 0.437 28 A N 0.313 122.890 122.820 -0.406 0.000 1.902 28 A HA 0.132 4.453 4.320 0.000 0.000 0.217 28 A C 2.147 179.516 177.584 -0.359 0.000 1.181 28 A CA 2.549 54.206 52.037 -0.634 0.000 0.623 28 A CB -1.381 17.342 19.000 -0.461 0.000 0.818 28 A HN 0.817 nan 8.150 nan 0.000 0.443 29 A N -1.155 121.517 122.820 -0.246 0.000 2.019 29 A HA -0.070 4.250 4.320 0.000 0.000 0.219 29 A C 2.250 179.697 177.584 -0.230 0.000 1.164 29 A CA 2.261 54.183 52.037 -0.192 0.000 0.644 29 A CB -1.028 17.891 19.000 -0.134 0.000 0.805 29 A HN 0.451 nan 8.150 nan 0.000 0.449 30 T N -0.081 114.323 114.554 -0.250 0.000 2.851 30 T HA 0.116 4.466 4.350 0.000 0.000 0.262 30 T C 2.284 176.774 174.700 -0.350 0.000 1.043 30 T CA 1.196 63.149 62.100 -0.245 0.000 1.140 30 T CB -0.392 68.368 68.868 -0.181 0.000 0.872 30 T HN 0.572 nan 8.240 nan 0.000 0.446 31 A N 1.588 124.124 122.820 -0.474 0.000 1.940 31 A HA -0.189 4.131 4.320 0.000 0.000 0.219 31 A C 2.178 179.274 177.584 -0.813 0.000 1.176 31 A CA 2.094 53.725 52.037 -0.676 0.000 0.631 31 A CB -0.667 17.893 19.000 -0.734 0.000 0.814 31 A HN 0.643 nan 8.150 nan 0.000 0.446 32 E N 0.007 119.798 120.200 -0.681 0.000 2.058 32 E HA -0.248 4.102 4.350 0.000 0.000 0.194 32 E C 1.940 178.232 176.600 -0.514 0.000 0.997 32 E CA 1.654 57.608 56.400 -0.743 0.000 0.801 32 E CB -0.138 29.301 29.700 -0.435 0.000 0.746 32 E HN 0.641 nan 8.360 nan 0.000 0.450 33 K N -0.048 120.121 120.400 -0.384 0.000 2.057 33 K HA -0.130 4.191 4.320 0.000 0.000 0.207 33 K C 2.158 178.620 176.600 -0.230 0.000 1.049 33 K CA 1.444 57.563 56.287 -0.280 0.000 0.931 33 K CB -0.080 32.292 32.500 -0.213 0.000 0.714 33 K HN 0.043 nan 8.250 nan 0.000 0.440 34 V N 0.841 120.582 119.914 -0.288 0.000 2.332 34 V HA -0.236 3.885 4.120 0.000 0.000 0.248 34 V C 1.993 178.048 176.094 -0.064 0.000 1.055 34 V CA 1.676 63.840 62.300 -0.228 0.000 1.038 34 V CB -0.506 31.086 31.823 -0.384 0.000 0.651 34 V HN 0.159 nan 8.190 nan 0.000 0.450 35 F N 0.592 120.452 119.950 -0.150 0.000 2.163 35 F HA -0.026 4.501 4.527 0.000 0.000 0.297 35 F C 2.300 178.194 175.800 0.156 0.000 1.094 35 F CA 1.003 58.996 58.000 -0.012 0.000 1.290 35 F CB -0.769 38.151 39.000 -0.134 0.000 1.017 35 F HN 0.099 nan 8.300 nan 0.000 0.483 36 K N -0.348 120.061 120.400 0.016 0.000 2.148 36 K HA -0.214 4.106 4.320 0.000 0.000 0.204 36 K C 2.052 178.717 176.600 0.107 0.000 1.050 36 K CA 1.233 57.495 56.287 -0.042 0.000 0.942 36 K CB -0.216 32.031 32.500 -0.422 0.000 0.724 36 K HN 0.114 nan 8.250 nan 0.000 0.446 37 Q N 0.264 120.104 119.800 0.068 0.000 2.079 37 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 37 Q C 1.796 177.879 176.000 0.138 0.000 0.974 37 Q CA 1.451 57.297 55.803 0.071 0.000 0.840 37 Q CB -0.344 28.411 28.738 0.029 0.000 0.898 37 Q HN 0.408 nan 8.270 nan 0.000 0.430 38 Y N -0.133 120.237 120.300 0.117 0.000 2.165 38 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 38 Y C 1.942 177.926 175.900 0.140 0.000 1.155 38 Y CA 1.990 60.176 58.100 0.142 0.000 1.164 38 Y CB -0.490 38.101 38.460 0.218 0.000 0.978 38 Y HN 0.188 nan 8.280 nan 0.000 0.513 39 A N 0.154 123.142 122.820 0.280 0.000 1.873 39 A HA -0.208 4.112 4.320 0.000 0.000 0.215 39 A C 2.072 179.685 177.584 0.050 0.000 1.186 39 A CA 1.767 53.907 52.037 0.171 0.000 0.616 39 A CB -1.156 18.076 19.000 0.388 0.000 0.823 39 A HN 0.652 nan 8.150 nan 0.000 0.442 40 N N 0.286 119.041 118.700 0.092 0.000 2.069 40 N HA -0.182 4.558 4.740 0.000 0.000 0.191 40 N C 0.964 176.457 175.510 -0.028 0.000 1.031 40 N CA 1.867 54.940 53.050 0.038 0.000 0.852 40 N CB -0.244 38.270 38.487 0.045 0.000 1.018 40 N HN 0.376 nan 8.380 nan 0.000 0.423 41 D N -0.561 119.799 120.400 -0.067 0.000 2.310 41 D HA -0.060 4.580 4.640 0.000 0.000 0.212 41 D C 0.597 176.807 176.300 -0.151 0.000 0.965 41 D CA 0.706 54.646 54.000 -0.100 0.000 0.879 41 D CB -0.237 40.498 40.800 -0.109 0.000 0.921 41 D HN 0.414 nan 8.370 nan 0.000 0.510 42 N N -0.527 118.049 118.700 -0.208 0.000 2.203 42 N HA 0.102 4.842 4.740 0.000 0.000 0.207 42 N C 0.906 176.354 175.510 -0.104 0.000 1.130 42 N CA 0.398 53.326 53.050 -0.204 0.000 0.861 42 N CB 1.541 39.815 38.487 -0.354 0.000 1.005 42 N HN 0.113 nan 8.380 nan 0.000 0.507 43 G N 0.914 109.676 108.800 -0.064 0.000 2.143 43 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 43 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 43 G C -0.070 174.819 174.900 -0.017 0.000 0.991 43 G CA 0.077 45.159 45.100 -0.030 0.000 0.689 43 G HN 0.161 nan 8.290 nan 0.000 0.522 44 V N 0.705 120.612 119.914 -0.013 0.000 2.370 44 V HA 0.605 4.725 4.120 0.000 0.000 0.279 44 V C -0.255 175.861 176.094 0.037 0.000 1.029 44 V CA -0.249 62.047 62.300 -0.005 0.000 0.870 44 V CB 1.802 33.610 31.823 -0.024 0.000 0.984 44 V HN 0.358 nan 8.190 nan 0.000 0.451 45 D N 3.360 123.775 120.400 0.026 0.000 2.620 45 D HA 0.725 5.365 4.640 0.000 0.000 0.252 45 D C 0.041 176.361 176.300 0.033 0.000 1.207 45 D CA 0.288 54.330 54.000 0.070 0.000 0.884 45 D CB 1.694 42.530 40.800 0.060 0.000 1.262 45 D HN 0.752 nan 8.370 nan 0.000 0.552 46 G N 2.321 111.145 108.800 0.040 0.000 2.494 46 G HA2 0.293 4.253 3.960 0.000 0.000 0.308 46 G HA3 0.293 4.253 3.960 0.000 0.000 0.308 46 G C -1.181 173.712 174.900 -0.012 0.000 1.263 46 G CA -0.751 44.332 45.100 -0.028 0.000 0.840 46 G HN 0.343 nan 8.290 nan 0.000 0.479 47 E N -0.520 119.641 120.200 -0.065 0.000 2.301 47 E HA 0.378 4.729 4.350 0.000 0.000 0.275 47 E C -1.256 175.284 176.600 -0.099 0.000 1.030 47 E CA -0.209 56.208 56.400 0.028 0.000 0.852 47 E CB 1.677 31.397 29.700 0.034 0.000 1.060 47 E HN 0.364 nan 8.360 nan 0.000 0.401 48 W N 1.356 122.707 121.300 0.084 0.000 2.573 48 W HA 0.285 4.945 4.660 0.000 0.000 0.326 48 W C 0.256 176.857 176.519 0.136 0.000 1.049 48 W CA -0.367 57.056 57.345 0.129 0.000 1.220 48 W CB 1.696 31.252 29.460 0.160 0.000 1.373 48 W HN 0.396 nan 8.180 nan 0.000 0.507 49 T N -0.604 114.156 114.554 0.344 0.000 2.888 49 T HA 0.721 5.071 4.350 0.000 0.000 0.288 49 T C -1.877 173.018 174.700 0.325 0.000 1.063 49 T CA -0.776 61.483 62.100 0.264 0.000 1.010 49 T CB 2.314 71.253 68.868 0.119 0.000 1.214 49 T HN 0.336 nan 8.240 nan 0.000 0.533 50 Y N 0.509 120.809 120.300 0.001 0.000 2.442 50 Y HA 0.547 5.097 4.550 0.000 0.000 0.330 50 Y C -2.086 173.724 175.900 -0.150 0.000 1.100 50 Y CA -1.260 56.707 58.100 -0.222 0.000 1.034 50 Y CB 2.062 40.290 38.460 -0.387 0.000 1.285 50 Y HN 0.879 nan 8.280 nan 0.000 0.440 51 D N 4.295 124.095 120.400 -1.000 0.000 2.462 51 D HA 0.176 4.816 4.640 0.000 0.000 0.245 51 D C 0.143 175.847 176.300 -0.994 0.000 1.122 51 D CA -0.174 53.400 54.000 -0.709 0.000 0.864 51 D CB 1.521 42.111 40.800 -0.350 0.000 1.098 51 D HN 0.773 nan 8.370 nan 0.000 0.541 52 D N 2.819 122.772 120.400 -0.746 0.000 2.117 52 D HA -0.106 4.534 4.640 0.000 0.000 0.197 52 D C 1.875 178.073 176.300 -0.170 0.000 0.987 52 D CA 1.526 55.305 54.000 -0.368 0.000 0.829 52 D CB 0.286 41.081 40.800 -0.008 0.000 0.961 52 D HN 0.458 nan 8.370 nan 0.000 0.460 53 A N -0.513 122.216 122.820 -0.153 0.000 1.948 53 A HA -0.177 4.143 4.320 0.000 0.000 0.220 53 A C 2.199 179.729 177.584 -0.090 0.000 1.177 53 A CA 2.599 54.580 52.037 -0.093 0.000 0.636 53 A CB -0.914 18.037 19.000 -0.081 0.000 0.815 53 A HN 0.447 nan 8.150 nan 0.000 0.449 54 T N -5.158 109.319 114.554 -0.129 0.000 3.054 54 T HA 0.240 4.590 4.350 0.000 0.000 0.255 54 T C 0.363 175.028 174.700 -0.059 0.000 1.035 54 T CA 0.342 62.390 62.100 -0.087 0.000 0.941 54 T CB 0.206 69.024 68.868 -0.082 0.000 1.026 54 T HN 0.329 nan 8.240 nan 0.000 0.533 55 K N 1.072 121.432 120.400 -0.067 0.000 3.035 55 K HA -0.119 4.201 4.320 0.000 0.000 0.262 55 K C -0.478 176.278 176.600 0.260 0.000 1.024 55 K CA 0.718 57.087 56.287 0.137 0.000 0.748 55 K CB -2.958 29.561 32.500 0.033 0.000 1.247 55 K HN 0.564 nan 8.250 nan 0.000 0.482 56 T N 0.899 115.451 114.554 -0.004 0.000 2.786 56 T HA 0.615 4.966 4.350 0.000 0.000 0.283 56 T C 0.085 174.832 174.700 0.078 0.000 0.992 56 T CA -0.494 61.663 62.100 0.095 0.000 0.954 56 T CB 0.538 69.408 68.868 0.004 0.000 0.934 56 T HN 0.040 nan 8.240 nan 0.000 0.440 57 F N 1.440 121.566 119.950 0.294 0.000 2.378 57 F HA 0.598 5.125 4.527 0.000 0.000 0.325 57 F C 1.199 177.055 175.800 0.093 0.000 1.097 57 F CA -0.467 57.728 58.000 0.325 0.000 1.079 57 F CB 1.582 40.829 39.000 0.411 0.000 1.240 57 F HN 0.312 nan 8.300 nan 0.000 0.519 58 T N 1.653 116.368 114.554 0.268 0.000 2.916 58 T HA 0.506 4.856 4.350 0.000 0.000 0.298 58 T C -1.604 172.966 174.700 -0.217 0.000 1.031 58 T CA -0.570 61.535 62.100 0.008 0.000 0.993 58 T CB 1.832 70.702 68.868 0.003 0.000 1.045 58 T HN 0.419 nan 8.240 nan 0.000 0.454 59 V N 3.828 123.448 119.914 -0.490 0.000 2.487 59 V HA 0.867 4.988 4.120 0.000 0.000 0.298 59 V C -0.531 175.295 176.094 -0.446 0.000 1.028 59 V CA -0.202 61.582 62.300 -0.861 0.000 0.860 59 V CB 1.806 32.745 31.823 -1.472 0.000 0.991 59 V HN 1.004 nan 8.190 nan 0.000 0.427 60 T N 4.339 118.685 114.554 -0.346 0.000 2.881 60 T HA 0.553 4.903 4.350 0.000 0.000 0.290 60 T C -0.576 174.040 174.700 -0.140 0.000 1.000 60 T CA -0.582 61.404 62.100 -0.190 0.000 0.978 60 T CB 1.553 70.348 68.868 -0.121 0.000 0.997 60 T HN 0.771 nan 8.240 nan 0.000 0.443 61 E N 2.069 122.208 120.200 -0.102 0.000 2.343 61 E HA 0.652 5.002 4.350 0.000 0.000 0.269 61 E C 0.293 176.868 176.600 -0.041 0.000 1.047 61 E CA -0.656 55.706 56.400 -0.063 0.000 0.874 61 E CB 1.361 31.030 29.700 -0.051 0.000 1.033 61 E HN 0.959 nan 8.360 nan 0.000 0.409 62 K N 0.000 120.385 120.400 -0.026 0.000 2.780 62 K HA 0.000 4.320 4.320 0.000 0.000 0.191 62 K CA 0.000 nan 56.287 nan 0.000 0.838 62 K CB 0.000 nan 32.500 nan 0.000 1.064 62 K HN 0.000 nan 8.250 nan 0.000 0.543