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_B DATA FIRST_RESID 5 DATA SEQUENCE VTTYKLVING KTLKGETTTK AVDAATAEKV FKQYANDNGV DGEWTYDDAT DATA SEQUENCE KTFTVTEKPE 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 0.000 176.120 176.094 0.043 0.000 1.182 5 V CA 0.000 62.336 62.300 0.060 0.000 1.235 5 V CB 0.000 31.853 31.823 0.050 0.000 1.184 6 T N -0.190 114.396 114.554 0.054 0.000 2.894 6 T HA 0.663 5.013 4.350 0.000 0.000 0.309 6 T C -0.417 174.209 174.700 -0.122 0.000 1.208 6 T CA 0.109 62.163 62.100 -0.076 0.000 1.016 6 T CB 2.040 70.804 68.868 -0.173 0.000 1.192 6 T HN 1.405 nan 8.240 nan 0.000 0.491 7 T N 3.749 118.205 114.554 -0.163 0.000 2.737 7 T HA 0.421 4.771 4.350 0.000 0.000 0.296 7 T C -0.930 173.670 174.700 -0.167 0.000 0.922 7 T CA 0.141 62.202 62.100 -0.065 0.000 1.079 7 T CB -0.495 68.362 68.868 -0.017 0.000 0.892 7 T HN 0.483 nan 8.240 nan 0.000 0.514 8 Y N 1.970 122.398 120.300 0.213 0.000 2.419 8 Y HA 0.519 5.069 4.550 -0.000 0.000 0.328 8 Y C 0.768 176.966 175.900 0.498 0.000 1.162 8 Y CA -1.008 57.323 58.100 0.384 0.000 1.174 8 Y CB 1.380 40.130 38.460 0.484 0.000 1.228 8 Y HN 0.396 nan 8.280 nan 0.000 0.473 9 K N 2.183 122.940 120.400 0.594 0.000 2.259 9 K HA 0.597 4.917 4.320 0.000 0.000 0.252 9 K C -1.767 174.878 176.600 0.075 0.000 0.936 9 K CA -0.968 55.493 56.287 0.290 0.000 0.810 9 K CB 2.188 34.770 32.500 0.136 0.000 1.143 9 K HN 0.376 nan 8.250 nan 0.000 0.427 10 L N 2.577 123.526 121.223 -0.458 0.000 2.325 10 L HA 0.416 4.756 4.340 0.000 0.000 0.281 10 L C -1.370 175.325 176.870 -0.290 0.000 1.004 10 L CA -0.629 53.846 54.840 -0.607 0.000 0.823 10 L CB 1.774 43.015 42.059 -1.364 0.000 1.236 10 L HN 0.380 nan 8.230 nan 0.000 0.415 11 V N 6.489 126.310 119.914 -0.155 0.000 2.394 11 V HA 0.423 4.543 4.120 0.000 0.000 0.282 11 V C -0.073 175.932 176.094 -0.149 0.000 1.031 11 V CA -0.443 61.785 62.300 -0.120 0.000 0.881 11 V CB 1.472 33.253 31.823 -0.071 0.000 0.982 11 V HN 0.731 nan 8.190 nan 0.000 0.451 12 I N 4.506 125.002 120.570 -0.124 0.000 2.362 12 I HA 0.526 4.696 4.170 0.000 0.000 0.289 12 I C -0.175 175.886 176.117 -0.093 0.000 0.994 12 I CA 0.185 61.411 61.300 -0.123 0.000 1.158 12 I CB 1.281 39.238 38.000 -0.071 0.000 1.315 12 I HN 0.457 nan 8.210 nan 0.000 0.451 13 N N 6.591 125.223 118.700 -0.114 0.000 3.194 13 N HA 0.352 5.092 4.740 0.000 0.000 0.271 13 N C -0.093 175.372 175.510 -0.075 0.000 1.308 13 N CA -0.228 52.772 53.050 -0.083 0.000 1.042 13 N CB 1.488 39.926 38.487 -0.082 0.000 1.310 13 N HN 0.883 nan 8.380 nan 0.000 0.502 14 G N 0.041 108.808 108.800 -0.055 0.000 2.522 14 G HA2 0.184 4.144 3.960 0.000 0.000 0.304 14 G HA3 0.184 4.144 3.960 0.000 0.000 0.304 14 G C 0.891 175.773 174.900 -0.029 0.000 1.210 14 G CA -0.398 44.676 45.100 -0.043 0.000 0.960 14 G HN 0.181 nan 8.290 nan 0.000 0.497 15 K N -1.137 119.249 120.400 -0.023 0.000 2.097 15 K HA -0.103 4.217 4.320 0.000 0.000 0.206 15 K C 2.230 178.822 176.600 -0.012 0.000 1.049 15 K CA 2.034 58.312 56.287 -0.016 0.000 0.933 15 K CB -0.004 32.488 32.500 -0.012 0.000 0.717 15 K HN 0.618 nan 8.250 nan 0.000 0.442 16 T N -2.776 111.771 114.554 -0.011 0.000 2.966 16 T HA 0.169 4.519 4.350 0.000 0.000 0.254 16 T C 0.123 174.821 174.700 -0.005 0.000 0.961 16 T CA -0.503 61.593 62.100 -0.007 0.000 0.915 16 T CB 0.193 69.057 68.868 -0.006 0.000 1.186 16 T HN -0.058 nan 8.240 nan 0.000 0.505 17 L N 1.809 123.029 121.223 -0.005 0.000 2.296 17 L HA 0.709 5.049 4.340 0.000 0.000 0.286 17 L C -0.962 175.908 176.870 -0.000 0.000 1.023 17 L CA -0.289 54.554 54.840 0.005 0.000 0.812 17 L CB 1.159 43.227 42.059 0.014 0.000 1.223 17 L HN 0.070 nan 8.230 nan 0.000 0.421 18 K N 3.521 123.922 120.400 0.002 0.000 2.464 18 K HA 0.901 5.221 4.320 0.000 0.000 0.253 18 K C -0.445 176.152 176.600 -0.005 0.000 0.933 18 K CA -0.374 55.907 56.287 -0.009 0.000 0.801 18 K CB 2.168 34.660 32.500 -0.014 0.000 1.271 18 K HN 0.832 nan 8.250 nan 0.000 0.430 19 G N 1.202 109.990 108.800 -0.019 0.000 2.292 19 G HA2 0.025 3.985 3.960 0.000 0.000 0.194 19 G HA3 0.025 3.985 3.960 0.000 0.000 0.194 19 G C -1.762 173.111 174.900 -0.044 0.000 1.329 19 G CA -0.494 44.593 45.100 -0.021 0.000 1.100 19 G HN 0.672 nan 8.290 nan 0.000 0.470 20 E N -1.656 118.515 120.200 -0.049 0.000 2.430 20 E HA 0.712 5.062 4.350 0.000 0.000 0.279 20 E C -1.112 175.424 176.600 -0.107 0.000 1.003 20 E CA -0.373 55.974 56.400 -0.088 0.000 0.801 20 E CB 2.236 31.898 29.700 -0.062 0.000 1.313 20 E HN 0.922 nan 8.360 nan 0.000 0.459 21 T N -0.234 114.219 114.554 -0.168 0.000 2.739 21 T HA 0.606 4.956 4.350 0.000 0.000 0.303 21 T C -1.443 173.217 174.700 -0.066 0.000 1.389 21 T CA 0.201 62.212 62.100 -0.149 0.000 1.001 21 T CB 1.780 70.457 68.868 -0.319 0.000 1.436 21 T HN 0.861 nan 8.240 nan 0.000 0.500 22 T N -1.061 113.544 114.554 0.084 0.000 2.838 22 T HA 0.813 5.163 4.350 0.000 0.000 0.292 22 T C -0.778 174.116 174.700 0.322 0.000 1.113 22 T CA -0.659 61.611 62.100 0.283 0.000 1.008 22 T CB 1.783 70.756 68.868 0.174 0.000 1.259 22 T HN 0.765 nan 8.240 nan 0.000 0.520 23 T N -0.060 114.677 114.554 0.305 0.000 2.932 23 T HA 0.523 4.873 4.350 0.000 0.000 0.318 23 T C -1.805 172.962 174.700 0.112 0.000 1.265 23 T CA -0.753 61.399 62.100 0.085 0.000 1.036 23 T CB 1.566 70.304 68.868 -0.215 0.000 1.209 23 T HN 0.750 nan 8.240 nan 0.000 0.484 24 K N 1.946 122.386 120.400 0.066 0.000 2.213 24 K HA 0.807 5.127 4.320 0.000 0.000 0.270 24 K C -0.820 175.827 176.600 0.077 0.000 1.002 24 K CA -0.631 55.710 56.287 0.089 0.000 0.868 24 K CB 1.649 34.181 32.500 0.054 0.000 1.093 24 K HN 0.683 nan 8.250 nan 0.000 0.454 25 A N 2.075 124.993 122.820 0.163 0.000 2.587 25 A HA 0.329 4.649 4.320 0.000 0.000 0.293 25 A C 0.588 178.272 177.584 0.166 0.000 1.087 25 A CA -0.739 51.362 52.037 0.107 0.000 0.692 25 A CB 1.128 20.118 19.000 -0.016 0.000 1.291 25 A HN 0.411 nan 8.150 nan 0.000 0.407 26 V N 0.642 120.596 119.914 0.067 0.000 2.343 26 V HA -0.025 4.095 4.120 0.000 0.000 0.247 26 V C 0.618 176.776 176.094 0.106 0.000 1.051 26 V CA 2.715 65.055 62.300 0.067 0.000 1.036 26 V CB -1.046 30.784 31.823 0.013 0.000 0.654 26 V HN 1.053 nan 8.190 nan 0.000 0.451 27 D N -4.135 116.288 120.400 0.038 0.000 2.671 27 D HA 0.490 5.130 4.640 0.000 0.000 0.273 27 D C 0.427 176.522 176.300 -0.341 0.000 1.264 27 D CA 0.020 54.025 54.000 0.008 0.000 0.788 27 D CB 1.088 41.884 40.800 -0.007 0.000 1.324 27 D HN -0.025 nan 8.370 nan 0.000 0.424 28 A N 0.405 123.011 122.820 -0.357 0.000 1.908 28 A HA 0.100 4.420 4.320 0.000 0.000 0.218 28 A C 2.153 179.518 177.584 -0.364 0.000 1.181 28 A CA 2.810 54.485 52.037 -0.604 0.000 0.627 28 A CB -1.363 17.391 19.000 -0.410 0.000 0.818 28 A HN 0.848 nan 8.150 nan 0.000 0.445 29 A N -1.210 121.465 122.820 -0.241 0.000 1.933 29 A HA -0.075 4.245 4.320 0.000 0.000 0.218 29 A C 2.285 179.730 177.584 -0.231 0.000 1.175 29 A CA 2.280 54.203 52.037 -0.188 0.000 0.628 29 A CB -1.132 17.790 19.000 -0.130 0.000 0.814 29 A HN 0.450 nan 8.150 nan 0.000 0.444 30 T N 0.111 114.519 114.554 -0.244 0.000 2.812 30 T HA 0.061 4.411 4.350 0.000 0.000 0.264 30 T C 2.257 176.747 174.700 -0.349 0.000 1.042 30 T CA 1.342 63.297 62.100 -0.243 0.000 1.140 30 T CB -0.413 68.347 68.868 -0.179 0.000 0.870 30 T HN 0.583 nan 8.240 nan 0.000 0.445 31 A N 1.478 124.015 122.820 -0.472 0.000 1.940 31 A HA -0.173 4.147 4.320 0.000 0.000 0.219 31 A C 2.187 179.278 177.584 -0.821 0.000 1.176 31 A CA 2.017 53.652 52.037 -0.670 0.000 0.631 31 A CB -0.642 17.910 19.000 -0.747 0.000 0.814 31 A HN 0.634 nan 8.150 nan 0.000 0.446 32 E N -0.044 119.738 120.200 -0.697 0.000 2.077 32 E HA -0.233 4.117 4.350 0.000 0.000 0.193 32 E C 1.928 178.212 176.600 -0.527 0.000 0.989 32 E CA 1.562 57.486 56.400 -0.794 0.000 0.800 32 E CB -0.111 29.299 29.700 -0.483 0.000 0.746 32 E HN 0.642 nan 8.360 nan 0.000 0.452 33 K N -0.113 120.053 120.400 -0.391 0.000 2.097 33 K HA -0.096 4.224 4.320 0.000 0.000 0.205 33 K C 2.122 178.585 176.600 -0.229 0.000 1.050 33 K CA 1.226 57.344 56.287 -0.283 0.000 0.938 33 K CB 0.038 32.410 32.500 -0.214 0.000 0.718 33 K HN 0.033 nan 8.250 nan 0.000 0.442 34 V N 0.841 120.583 119.914 -0.286 0.000 2.343 34 V HA -0.228 3.892 4.120 0.000 0.000 0.247 34 V C 1.953 178.010 176.094 -0.060 0.000 1.051 34 V CA 1.653 63.823 62.300 -0.218 0.000 1.036 34 V CB -0.488 31.120 31.823 -0.359 0.000 0.654 34 V HN 0.158 nan 8.190 nan 0.000 0.451 35 F N 0.594 120.458 119.950 -0.143 0.000 2.206 35 F HA -0.018 4.509 4.527 0.000 0.000 0.298 35 F C 2.291 178.164 175.800 0.122 0.000 1.090 35 F CA 0.955 58.944 58.000 -0.017 0.000 1.323 35 F CB -0.741 38.191 39.000 -0.113 0.000 1.028 35 F HN 0.105 nan 8.300 nan 0.000 0.492 36 K N -0.366 120.033 120.400 -0.003 0.000 2.217 36 K HA -0.186 4.134 4.320 0.000 0.000 0.202 36 K C 2.021 178.662 176.600 0.068 0.000 1.051 36 K CA 0.963 57.188 56.287 -0.103 0.000 0.952 36 K CB -0.150 32.054 32.500 -0.495 0.000 0.736 36 K HN 0.124 nan 8.250 nan 0.000 0.453 37 Q N 0.186 120.019 119.800 0.056 0.000 2.123 37 Q HA -0.166 4.174 4.340 0.000 0.000 0.199 37 Q C 1.757 177.836 176.000 0.132 0.000 0.966 37 Q CA 1.383 57.222 55.803 0.062 0.000 0.845 37 Q CB -0.280 28.472 28.738 0.023 0.000 0.907 37 Q HN 0.397 nan 8.270 nan 0.000 0.439 38 Y N -0.181 120.186 120.300 0.111 0.000 2.181 38 Y HA -0.135 4.415 4.550 -0.000 0.000 0.288 38 Y C 1.944 177.924 175.900 0.132 0.000 1.146 38 Y CA 1.816 59.995 58.100 0.132 0.000 1.164 38 Y CB -0.416 38.163 38.460 0.198 0.000 0.982 38 Y HN 0.187 nan 8.280 nan 0.000 0.515 39 A N 0.174 123.196 122.820 0.337 0.000 1.898 39 A HA -0.207 4.113 4.320 0.000 0.000 0.216 39 A C 2.038 179.682 177.584 0.101 0.000 1.181 39 A CA 1.761 53.945 52.037 0.245 0.000 0.620 39 A CB -1.136 18.133 19.000 0.450 0.000 0.819 39 A HN 0.669 nan 8.150 nan 0.000 0.442 40 N N 0.267 119.034 118.700 0.112 0.000 2.069 40 N HA -0.181 4.559 4.740 0.000 0.000 0.191 40 N C 0.912 176.410 175.510 -0.020 0.000 1.031 40 N CA 1.857 54.936 53.050 0.047 0.000 0.852 40 N CB -0.240 38.271 38.487 0.040 0.000 1.018 40 N HN 0.355 nan 8.380 nan 0.000 0.423 41 D N -0.543 119.817 120.400 -0.067 0.000 2.350 41 D HA -0.048 4.592 4.640 0.000 0.000 0.216 41 D C 0.299 176.505 176.300 -0.158 0.000 0.968 41 D CA 0.721 54.656 54.000 -0.109 0.000 0.894 41 D CB -0.216 40.506 40.800 -0.129 0.000 0.909 41 D HN 0.404 nan 8.370 nan 0.000 0.520 42 N N -0.460 118.127 118.700 -0.189 0.000 2.282 42 N HA 0.139 4.879 4.740 0.000 0.000 0.240 42 N C 0.759 176.219 175.510 -0.083 0.000 1.182 42 N CA 0.196 53.137 53.050 -0.182 0.000 0.874 42 N CB 1.534 39.834 38.487 -0.311 0.000 1.126 42 N HN 0.063 nan 8.380 nan 0.000 0.516 43 G N 0.884 109.655 108.800 -0.048 0.000 2.203 43 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 43 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 43 G C 0.031 174.930 174.900 -0.000 0.000 1.012 43 G CA 0.286 45.375 45.100 -0.017 0.000 0.749 43 G HN 0.188 nan 8.290 nan 0.000 0.512 44 V N 0.345 120.267 119.914 0.012 0.000 2.407 44 V HA 0.613 4.733 4.120 0.000 0.000 0.278 44 V C -0.194 175.940 176.094 0.067 0.000 1.037 44 V CA -0.257 62.058 62.300 0.024 0.000 0.900 44 V CB 1.885 33.719 31.823 0.018 0.000 0.983 44 V HN 0.340 nan 8.190 nan 0.000 0.459 45 D N 3.125 123.555 120.400 0.050 0.000 2.476 45 D HA 0.682 5.322 4.640 0.000 0.000 0.251 45 D C 0.015 176.349 176.300 0.056 0.000 1.291 45 D CA 0.273 54.326 54.000 0.089 0.000 0.939 45 D CB 1.477 42.320 40.800 0.071 0.000 1.221 45 D HN 0.750 nan 8.370 nan 0.000 0.567 46 G N 2.167 111.009 108.800 0.071 0.000 2.664 46 G HA2 0.360 4.320 3.960 0.000 0.000 0.303 46 G HA3 0.360 4.320 3.960 0.000 0.000 0.303 46 G C -1.115 173.806 174.900 0.037 0.000 1.243 46 G CA -0.709 44.391 45.100 -0.001 0.000 0.826 46 G HN 0.294 nan 8.290 nan 0.000 0.498 47 E N -0.597 119.580 120.200 -0.039 0.000 2.231 47 E HA 0.390 4.740 4.350 0.000 0.000 0.277 47 E C -1.362 175.193 176.600 -0.075 0.000 0.999 47 E CA -0.320 56.114 56.400 0.058 0.000 0.827 47 E CB 1.923 31.653 29.700 0.049 0.000 1.101 47 E HN 0.365 nan 8.360 nan 0.000 0.393 48 W N 1.436 122.787 121.300 0.085 0.000 2.529 48 W HA 0.279 4.939 4.660 0.000 0.000 0.321 48 W C 0.120 176.724 176.519 0.142 0.000 1.047 48 W CA -0.338 57.086 57.345 0.132 0.000 1.216 48 W CB 1.726 31.279 29.460 0.155 0.000 1.357 48 W HN 0.384 nan 8.180 nan 0.000 0.489 49 T N -0.428 114.324 114.554 0.330 0.000 2.907 49 T HA 0.708 5.058 4.350 0.000 0.000 0.290 49 T C -1.852 173.039 174.700 0.318 0.000 1.066 49 T CA -0.805 61.449 62.100 0.257 0.000 1.012 49 T CB 2.348 71.284 68.868 0.114 0.000 1.184 49 T HN 0.314 nan 8.240 nan 0.000 0.522 50 Y N 0.594 120.905 120.300 0.018 0.000 2.401 50 Y HA 0.526 5.077 4.550 0.000 0.000 0.330 50 Y C -1.963 173.854 175.900 -0.138 0.000 1.071 50 Y CA -1.211 56.769 58.100 -0.199 0.000 1.049 50 Y CB 1.955 40.186 38.460 -0.381 0.000 1.239 50 Y HN 0.864 nan 8.280 nan 0.000 0.437 51 D N 4.283 124.159 120.400 -0.872 0.000 2.381 51 D HA 0.164 4.804 4.640 0.000 0.000 0.235 51 D C 0.180 175.873 176.300 -1.013 0.000 1.068 51 D CA -0.074 53.521 54.000 -0.675 0.000 0.832 51 D CB 1.671 42.264 40.800 -0.345 0.000 1.101 51 D HN 0.821 nan 8.370 nan 0.000 0.515 52 D N 2.827 122.801 120.400 -0.710 0.000 2.117 52 D HA -0.086 4.554 4.640 0.000 0.000 0.198 52 D C 1.863 178.051 176.300 -0.188 0.000 0.982 52 D CA 1.466 55.241 54.000 -0.375 0.000 0.828 52 D CB 0.278 41.062 40.800 -0.026 0.000 0.967 52 D HN 0.464 nan 8.370 nan 0.000 0.464 53 A N -0.444 122.279 122.820 -0.162 0.000 1.948 53 A HA -0.167 4.153 4.320 0.000 0.000 0.220 53 A C 2.173 179.700 177.584 -0.096 0.000 1.177 53 A CA 2.519 54.497 52.037 -0.098 0.000 0.636 53 A CB -0.978 17.972 19.000 -0.084 0.000 0.815 53 A HN 0.433 nan 8.150 nan 0.000 0.449 54 T N -4.314 110.159 114.554 -0.134 0.000 3.134 54 T HA 0.232 4.582 4.350 0.000 0.000 0.260 54 T C 0.260 174.914 174.700 -0.076 0.000 1.027 54 T CA 0.234 62.275 62.100 -0.097 0.000 0.913 54 T CB 0.043 68.858 68.868 -0.089 0.000 1.046 54 T HN 0.349 nan 8.240 nan 0.000 0.553 55 K N 1.166 121.515 120.400 -0.084 0.000 3.078 55 K HA -0.130 4.190 4.320 0.000 0.000 0.261 55 K C -0.487 176.259 176.600 0.243 0.000 0.947 55 K CA 0.731 57.087 56.287 0.115 0.000 0.702 55 K CB -2.920 29.576 32.500 -0.006 0.000 1.318 55 K HN 0.561 nan 8.250 nan 0.000 0.473 56 T N 0.902 115.442 114.554 -0.022 0.000 2.786 56 T HA 0.588 4.938 4.350 0.000 0.000 0.283 56 T C 0.012 174.747 174.700 0.058 0.000 0.992 56 T CA -0.525 61.623 62.100 0.081 0.000 0.954 56 T CB 0.485 69.349 68.868 -0.005 0.000 0.934 56 T HN 0.057 nan 8.240 nan 0.000 0.440 57 F N 1.675 121.821 119.950 0.327 0.000 2.377 57 F HA 0.560 5.087 4.527 0.000 0.000 0.328 57 F C 1.171 177.025 175.800 0.089 0.000 1.094 57 F CA -0.449 57.758 58.000 0.345 0.000 1.093 57 F CB 1.556 40.826 39.000 0.450 0.000 1.214 57 F HN 0.322 nan 8.300 nan 0.000 0.518 58 T N 2.219 116.919 114.554 0.244 0.000 2.881 58 T HA 0.470 4.820 4.350 0.000 0.000 0.290 58 T C -1.424 173.124 174.700 -0.254 0.000 1.000 58 T CA -0.587 61.501 62.100 -0.020 0.000 0.978 58 T CB 1.821 70.676 68.868 -0.022 0.000 0.997 58 T HN 0.414 nan 8.240 nan 0.000 0.443 59 V N 3.909 123.509 119.914 -0.523 0.000 2.448 59 V HA 0.848 4.968 4.120 0.000 0.000 0.295 59 V C -0.403 175.430 176.094 -0.435 0.000 1.025 59 V CA -0.189 61.592 62.300 -0.864 0.000 0.859 59 V CB 1.620 32.574 31.823 -1.449 0.000 0.988 59 V HN 1.022 nan 8.190 nan 0.000 0.431 60 T N 4.283 118.640 114.554 -0.329 0.000 2.881 60 T HA 0.566 4.916 4.350 0.000 0.000 0.290 60 T C -0.525 174.099 174.700 -0.126 0.000 1.000 60 T CA -0.581 61.411 62.100 -0.180 0.000 0.978 60 T CB 1.535 70.333 68.868 -0.117 0.000 0.997 60 T HN 0.775 nan 8.240 nan 0.000 0.443 61 E N 2.699 122.844 120.200 -0.091 0.000 2.319 61 E HA 0.303 4.653 4.350 0.000 0.000 0.268 61 E C 0.096 176.675 176.600 -0.035 0.000 1.050 61 E CA -0.924 55.444 56.400 -0.053 0.000 0.878 61 E CB 1.034 30.710 29.700 -0.041 0.000 1.066 61 E HN 0.544 nan 8.360 nan 0.000 0.406 62 K N 2.607 122.996 120.400 -0.019 0.000 2.440 62 K HA 0.088 4.408 4.320 0.000 0.000 0.270 62 K C -2.008 174.584 176.600 -0.013 0.000 0.980 62 K CA -1.016 55.264 56.287 -0.012 0.000 0.953 62 K CB -0.148 32.350 32.500 -0.003 0.000 0.925 62 K HN 0.355 nan 8.250 nan 0.000 0.497 63 P HA -0.033 nan 4.420 nan 0.000 0.272 63 P C -0.413 176.883 177.300 -0.008 0.000 1.230 63 P CA -0.060 63.033 63.100 -0.011 0.000 0.788 63 P CB 0.546 32.241 31.700 -0.010 0.000 0.949 64 E N 0.000 120.196 120.200 -0.007 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 64 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440