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 2vlw_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTcVKSNSIW FPTSEDcPDG QNLcFKRWQY ISPRMYDFTR GcAATcPKAE DATA SEQUENCE XRDVINccGT DKcNK 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 0.000 176.838 176.870 -0.053 0.000 1.165 1 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 1 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 2 T N 3.791 118.307 114.554 -0.063 0.000 2.823 2 T HA 0.833 5.116 4.350 -0.113 0.000 0.279 2 T C -0.740 173.899 174.700 -0.102 0.000 0.998 2 T CA -0.156 61.891 62.100 -0.088 0.000 0.994 2 T CB 0.598 69.413 68.868 -0.089 0.000 0.960 2 T HN 0.758 nan 8.240 nan 0.000 0.448 3 c N 3.386 121.903 118.600 -0.138 0.000 2.779 3 c HA 0.692 5.194 4.570 -0.113 0.000 0.314 3 c C 0.122 174.084 174.090 -0.214 0.000 1.231 3 c CA -0.952 55.277 56.329 -0.168 0.000 1.652 3 c CB 1.568 43.963 42.510 -0.191 0.000 2.198 3 c HN 0.825 nan 8.230 nan 0.000 0.483 4 V N 2.489 122.270 119.914 -0.221 0.000 2.740 4 V HA 0.274 4.327 4.120 -0.113 0.000 0.303 4 V C 0.063 175.951 176.094 -0.342 0.000 1.054 4 V CA 0.397 62.544 62.300 -0.255 0.000 1.106 4 V CB 0.854 32.551 31.823 -0.209 0.000 0.957 4 V HN 0.835 nan 8.190 nan 0.000 0.486 5 K N 3.527 123.713 120.400 -0.358 0.000 2.426 5 K HA 0.675 4.927 4.320 -0.113 0.000 0.254 5 K C -0.823 175.591 176.600 -0.309 0.000 0.936 5 K CA -0.177 55.882 56.287 -0.380 0.000 0.801 5 K CB 1.937 34.174 32.500 -0.439 0.000 1.139 5 K HN 0.911 nan 8.250 nan 0.000 0.424 6 S N 3.187 118.726 115.700 -0.267 0.000 2.562 6 S HA 0.732 5.134 4.470 -0.113 0.000 0.274 6 S C -1.091 173.436 174.600 -0.122 0.000 1.160 6 S CA -0.811 57.298 58.200 -0.152 0.000 0.933 6 S CB 0.949 64.026 63.200 -0.205 0.000 1.100 6 S HN 0.883 nan 8.310 nan 0.000 0.468 7 N N 0.700 119.416 118.700 0.026 0.000 3.547 7 N HA 0.302 4.974 4.740 -0.113 0.000 0.347 7 N C 0.736 176.283 175.510 0.062 0.000 1.533 7 N CA -0.015 53.055 53.050 0.033 0.000 0.848 7 N CB -0.107 38.422 38.487 0.070 0.000 2.112 7 N HN 0.815 nan 8.380 nan 0.000 0.527 8 S N -0.753 114.976 115.700 0.048 0.000 2.474 8 S HA -0.037 4.366 4.470 -0.113 0.000 0.235 8 S C 1.607 176.204 174.600 -0.005 0.000 0.997 8 S CA 1.133 59.348 58.200 0.024 0.000 0.949 8 S CB -0.937 62.272 63.200 0.015 0.000 0.766 8 S HN 0.631 nan 8.310 nan 0.000 0.517 9 I N -4.830 115.729 120.570 -0.018 0.000 4.139 9 I HA 0.547 4.650 4.170 -0.113 0.000 0.320 9 I C -0.146 175.818 176.117 -0.255 0.000 1.290 9 I CA -0.824 60.370 61.300 -0.176 0.000 1.253 9 I CB 0.126 37.958 38.000 -0.279 0.000 1.122 9 I HN 0.114 nan 8.210 nan 0.000 0.421 10 W N 2.886 124.242 121.300 0.092 0.000 2.471 10 W HA 0.498 5.086 4.660 -0.120 0.000 0.318 10 W C -0.109 176.510 176.519 0.166 0.000 1.034 10 W CA -1.289 56.153 57.345 0.162 0.000 1.224 10 W CB 1.076 30.523 29.460 -0.022 0.000 1.335 10 W HN -0.012 nan 8.180 nan 0.000 0.452 11 F N 2.538 122.621 119.950 0.223 0.000 2.589 11 F HA 0.343 4.802 4.527 -0.114 0.000 0.352 11 F C -1.926 173.963 175.800 0.149 0.000 1.168 11 F CA -2.361 55.728 58.000 0.149 0.000 1.353 11 F CB -0.591 38.482 39.000 0.122 0.000 1.116 11 F HN 0.099 nan 8.300 nan 0.000 0.608 12 P HA 0.080 nan 4.420 nan 0.000 0.262 12 P C -0.283 176.734 177.300 -0.471 0.000 1.182 12 P CA 0.448 63.422 63.100 -0.210 0.000 0.761 12 P CB 1.108 32.764 31.700 -0.073 0.000 0.795 13 T N 0.913 115.179 114.554 -0.479 0.000 2.637 13 T HA 0.611 4.894 4.350 -0.113 0.000 0.303 13 T C -1.338 173.121 174.700 -0.403 0.000 1.288 13 T CA -0.429 61.357 62.100 -0.525 0.000 1.040 13 T CB 0.561 68.949 68.868 -0.800 0.000 1.644 13 T HN 0.287 nan 8.240 nan 0.000 0.480 14 S N 0.397 115.869 115.700 -0.380 0.000 2.536 14 S HA 0.757 5.159 4.470 -0.113 0.000 0.298 14 S C -1.074 173.317 174.600 -0.347 0.000 1.083 14 S CA -0.658 57.357 58.200 -0.307 0.000 0.995 14 S CB 1.894 64.968 63.200 -0.209 0.000 1.058 14 S HN 0.822 nan 8.310 nan 0.000 0.488 15 E N 0.902 120.922 120.200 -0.300 0.000 2.234 15 E HA 0.253 4.535 4.350 -0.113 0.000 0.266 15 E C -1.674 174.818 176.600 -0.181 0.000 0.877 15 E CA -0.564 55.670 56.400 -0.276 0.000 0.758 15 E CB 1.424 30.949 29.700 -0.292 0.000 1.170 15 E HN 0.701 nan 8.360 nan 0.000 0.415 16 D N 3.664 123.978 120.400 -0.144 0.000 2.339 16 D HA 0.082 4.654 4.640 -0.113 0.000 0.256 16 D C -0.608 175.642 176.300 -0.083 0.000 1.214 16 D CA -0.271 53.671 54.000 -0.098 0.000 0.877 16 D CB 0.166 40.919 40.800 -0.077 0.000 1.111 16 D HN 0.335 nan 8.370 nan 0.000 0.478 17 c N 5.616 124.175 118.600 -0.069 0.000 2.679 17 c HA 0.226 4.728 4.570 -0.113 0.000 0.417 17 c C -1.705 172.366 174.090 -0.032 0.000 1.302 17 c CA -1.086 55.213 56.329 -0.049 0.000 1.973 17 c CB -0.183 42.305 42.510 -0.036 0.000 2.715 17 c HN 0.614 nan 8.230 nan 0.000 0.628 18 P HA 0.118 nan 4.420 nan 0.000 0.269 18 P C -0.540 176.756 177.300 -0.007 0.000 1.209 18 P CA 0.110 63.204 63.100 -0.010 0.000 0.776 18 P CB 0.327 32.026 31.700 -0.000 0.000 0.876 19 D N 1.253 121.650 120.400 -0.006 0.000 2.525 19 D HA 0.182 4.755 4.640 -0.113 0.000 0.235 19 D C 1.478 177.777 176.300 -0.001 0.000 1.137 19 D CA 0.597 54.594 54.000 -0.005 0.000 0.868 19 D CB -0.445 40.353 40.800 -0.004 0.000 1.180 19 D HN 0.718 nan 8.370 nan 0.000 0.465 20 G N 1.701 110.500 108.800 -0.001 0.000 2.225 20 G HA2 -0.297 3.595 3.960 -0.113 0.000 0.254 20 G HA3 -0.297 3.595 3.960 -0.113 0.000 0.254 20 G C 0.042 174.945 174.900 0.005 0.000 0.988 20 G CA 0.027 45.128 45.100 0.002 0.000 0.625 20 G HN 0.622 nan 8.290 nan 0.000 0.527 21 Q N 0.608 120.412 119.800 0.006 0.000 2.421 21 Q HA 0.401 4.673 4.340 -0.113 0.000 0.242 21 Q C -0.067 175.939 176.000 0.009 0.000 1.024 21 Q CA -0.473 55.338 55.803 0.013 0.000 0.891 21 Q CB 0.507 29.256 28.738 0.019 0.000 1.222 21 Q HN 0.274 nan 8.270 nan 0.000 0.483 22 N N 2.661 121.368 118.700 0.012 0.000 2.282 22 N HA 0.234 4.906 4.740 -0.113 0.000 0.240 22 N C -0.745 174.773 175.510 0.014 0.000 1.182 22 N CA 0.197 53.251 53.050 0.007 0.000 0.874 22 N CB 0.954 39.444 38.487 0.005 0.000 1.126 22 N HN 0.420 nan 8.380 nan 0.000 0.516 23 L N 0.256 121.497 121.223 0.029 0.000 2.381 23 L HA 0.526 4.798 4.340 -0.113 0.000 0.268 23 L C -0.512 176.390 176.870 0.054 0.000 0.997 23 L CA -0.795 54.072 54.840 0.045 0.000 0.818 23 L CB 2.593 44.691 42.059 0.065 0.000 1.310 23 L HN -0.086 nan 8.230 nan 0.000 0.416 24 c N 2.361 120.978 118.600 0.029 0.000 2.341 24 c HA 0.651 5.153 4.570 -0.113 0.000 0.338 24 c C -0.104 174.010 174.090 0.039 0.000 1.257 24 c CA -0.791 55.523 56.329 -0.024 0.000 1.883 24 c CB 0.151 42.615 42.510 -0.078 0.000 2.334 24 c HN 0.562 nan 8.230 nan 0.000 0.524 25 F N 0.810 120.720 119.950 -0.067 0.000 2.538 25 F HA 0.821 5.281 4.527 -0.113 0.000 0.325 25 F C -0.532 175.193 175.800 -0.125 0.000 1.066 25 F CA -1.104 56.855 58.000 -0.069 0.000 0.946 25 F CB 0.964 39.926 39.000 -0.064 0.000 1.199 25 F HN 0.365 nan 8.300 nan 0.000 0.473 26 K N 2.621 123.069 120.400 0.080 0.000 2.324 26 K HA 0.579 4.832 4.320 -0.113 0.000 0.253 26 K C -1.218 175.350 176.600 -0.054 0.000 0.932 26 K CA -0.990 55.218 56.287 -0.133 0.000 0.799 26 K CB 2.713 35.115 32.500 -0.162 0.000 1.154 26 K HN 0.786 nan 8.250 nan 0.000 0.425 27 R N 2.691 123.055 120.500 -0.225 0.000 2.604 27 R HA 0.378 4.651 4.340 -0.113 0.000 0.281 27 R C -1.623 174.609 176.300 -0.113 0.000 1.020 27 R CA -0.597 55.489 56.100 -0.023 0.000 0.899 27 R CB 1.392 31.773 30.300 0.136 0.000 1.205 27 R HN 0.631 nan 8.270 nan 0.000 0.450 28 W N 3.617 125.074 121.300 0.262 0.000 2.739 28 W HA 0.383 4.864 4.660 -0.300 0.000 0.331 28 W C -0.706 175.930 176.519 0.195 0.000 1.049 28 W CA -0.711 56.781 57.345 0.245 0.000 1.234 28 W CB 2.286 31.783 29.460 0.063 0.000 1.404 28 W HN 0.446 nan 8.180 nan 0.000 0.477 29 Q N 2.046 122.102 119.800 0.427 0.000 2.331 29 Q HA 0.222 4.494 4.340 -0.113 0.000 0.267 29 Q C -1.006 175.209 176.000 0.359 0.000 1.006 29 Q CA -1.000 54.997 55.803 0.322 0.000 0.818 29 Q CB 3.040 31.913 28.738 0.225 0.000 1.276 29 Q HN 0.381 nan 8.270 nan 0.000 0.450 30 Y N 2.816 123.232 120.300 0.193 0.000 2.442 30 Y HA 0.096 4.577 4.550 -0.115 0.000 0.330 30 Y C 0.197 176.181 175.900 0.140 0.000 1.129 30 Y CA 0.598 58.802 58.100 0.173 0.000 1.365 30 Y CB 0.461 38.989 38.460 0.112 0.000 1.233 30 Y HN 0.697 nan 8.280 nan 0.000 0.529 31 I N 2.789 123.214 120.570 -0.241 0.000 3.194 31 I HA 0.068 4.171 4.170 -0.113 0.000 0.271 31 I C 0.246 176.120 176.117 -0.405 0.000 1.150 31 I CA 0.537 61.723 61.300 -0.190 0.000 1.440 31 I CB 0.234 38.172 38.000 -0.103 0.000 1.276 31 I HN 0.624 nan 8.210 nan 0.000 0.457 32 S N -1.202 114.033 115.700 -0.776 0.000 2.643 32 S HA 0.384 4.786 4.470 -0.113 0.000 0.270 32 S C -2.455 171.784 174.600 -0.600 0.000 1.166 32 S CA -0.973 56.906 58.200 -0.534 0.000 0.815 32 S CB 1.183 64.273 63.200 -0.183 0.000 1.139 32 S HN -0.276 nan 8.310 nan 0.000 0.472 33 P HA -0.018 nan 4.420 nan 0.000 0.217 33 P C 0.651 177.968 177.300 0.029 0.000 1.148 33 P CA 1.232 64.385 63.100 0.088 0.000 0.828 33 P CB 0.019 31.788 31.700 0.115 0.000 0.783 34 R N -2.128 118.354 120.500 -0.030 0.000 2.577 34 R HA 0.408 4.680 4.340 -0.113 0.000 0.344 34 R C 0.340 176.619 176.300 -0.034 0.000 1.037 34 R CA -0.137 55.963 56.100 0.001 0.000 1.102 34 R CB 0.240 30.540 30.300 0.000 0.000 1.313 34 R HN 0.237 nan 8.270 nan 0.000 0.561 35 M N 0.917 120.459 119.600 -0.095 0.000 2.378 35 M HA 0.349 4.761 4.480 -0.113 0.000 0.289 35 M C -1.853 174.402 176.300 -0.076 0.000 1.136 35 M CA -0.985 54.227 55.300 -0.147 0.000 0.917 35 M CB 1.965 34.473 32.600 -0.153 0.000 1.669 35 M HN 0.052 nan 8.290 nan 0.000 0.461 36 Y N -0.156 120.141 120.300 -0.004 0.000 2.625 36 Y HA 0.688 5.138 4.550 -0.167 0.000 0.338 36 Y C -1.667 174.318 175.900 0.142 0.000 1.123 36 Y CA -1.295 56.852 58.100 0.079 0.000 1.046 36 Y CB 1.009 39.577 38.460 0.180 0.000 1.299 36 Y HN 0.443 nan 8.280 nan 0.000 0.464 37 D N 2.075 122.687 120.400 0.353 0.000 2.280 37 D HA 0.224 4.796 4.640 -0.113 0.000 0.236 37 D C -1.593 174.996 176.300 0.481 0.000 1.082 37 D CA 0.018 54.193 54.000 0.292 0.000 0.834 37 D CB 1.598 42.509 40.800 0.186 0.000 1.100 37 D HN 0.483 nan 8.370 nan 0.000 0.486 38 F N 2.842 122.946 119.950 0.256 0.000 2.415 38 F HA 0.414 5.093 4.527 0.254 0.000 0.348 38 F C -0.113 175.665 175.800 -0.037 0.000 1.119 38 F CA -0.652 57.385 58.000 0.061 0.000 1.069 38 F CB 0.999 40.106 39.000 0.178 0.000 1.124 38 F HN 0.148 nan 8.300 nan 0.000 0.472 39 T N 4.018 118.285 114.554 -0.478 0.000 2.906 39 T HA 0.765 5.048 4.350 -0.113 0.000 0.295 39 T C -0.803 173.487 174.700 -0.683 0.000 1.075 39 T CA -1.077 60.739 62.100 -0.472 0.000 1.005 39 T CB 2.173 71.017 68.868 -0.040 0.000 1.136 39 T HN 0.750 nan 8.240 nan 0.000 0.498 40 R N -0.165 119.912 120.500 -0.706 0.000 2.673 40 R HA 0.798 5.070 4.340 -0.113 0.000 0.281 40 R C -0.225 175.448 176.300 -1.044 0.000 0.991 40 R CA -0.780 54.748 56.100 -0.954 0.000 0.896 40 R CB 2.445 32.316 30.300 -0.714 0.000 1.201 40 R HN 1.171 nan 8.270 nan 0.000 0.457 41 G N 0.531 108.398 108.800 -1.555 0.000 2.364 41 G HA2 0.284 4.177 3.960 -0.113 0.000 0.286 41 G HA3 0.284 4.177 3.960 -0.113 0.000 0.286 41 G C -1.422 173.146 174.900 -0.554 0.000 1.241 41 G CA -0.526 44.060 45.100 -0.857 0.000 0.887 41 G HN 0.607 nan 8.290 nan 0.000 0.484 42 c N 0.220 118.771 118.600 -0.082 0.000 2.365 42 c HA 0.993 5.496 4.570 -0.113 0.000 0.349 42 c C 0.739 174.991 174.090 0.270 0.000 1.191 42 c CA 0.598 56.967 56.329 0.068 0.000 2.114 42 c CB 0.463 42.976 42.510 0.005 0.000 2.367 42 c HN 1.352 nan 8.230 nan 0.000 0.530 43 A N 0.815 123.755 122.820 0.200 0.000 2.606 43 A HA 0.775 5.027 4.320 -0.113 0.000 0.293 43 A C 0.174 177.794 177.584 0.060 0.000 1.082 43 A CA 0.257 52.371 52.037 0.127 0.000 0.685 43 A CB 0.517 19.581 19.000 0.106 0.000 1.284 43 A HN 1.187 nan 8.150 nan 0.000 0.408 44 A N 0.092 122.927 122.820 0.025 0.000 1.935 44 A HA 0.478 4.730 4.320 -0.113 0.000 0.214 44 A C 1.177 178.766 177.584 0.008 0.000 1.178 44 A CA 2.081 54.126 52.037 0.013 0.000 0.640 44 A CB -0.292 18.710 19.000 0.004 0.000 0.825 44 A HN 2.103 nan 8.150 nan 0.000 0.447 45 T N -5.028 109.524 114.554 -0.003 0.000 2.900 45 T HA 0.442 4.725 4.350 -0.113 0.000 0.303 45 T C -1.133 173.556 174.700 -0.018 0.000 1.142 45 T CA -0.628 61.469 62.100 -0.006 0.000 1.007 45 T CB 1.244 70.105 68.868 -0.011 0.000 1.156 45 T HN 0.249 nan 8.240 nan 0.000 0.490 46 c N 3.932 122.528 118.600 -0.007 0.000 2.264 46 c HA 0.728 5.231 4.570 -0.113 0.000 0.322 46 c C -2.063 172.021 174.090 -0.010 0.000 1.210 46 c CA -1.213 55.112 56.329 -0.007 0.000 1.539 46 c CB -0.675 41.849 42.510 0.024 0.000 2.167 46 c HN 0.875 nan 8.230 nan 0.000 0.463 47 P HA 0.250 nan 4.420 nan 0.000 0.274 47 P C -0.914 176.388 177.300 0.003 0.000 1.246 47 P CA -0.256 62.834 63.100 -0.017 0.000 0.795 47 P CB 0.466 32.147 31.700 -0.032 0.000 1.006 48 K N 0.390 120.795 120.400 0.008 0.000 2.382 48 K HA 0.497 4.750 4.320 -0.113 0.000 0.275 48 K C -0.112 176.504 176.600 0.027 0.000 1.009 48 K CA -0.656 55.642 56.287 0.017 0.000 0.970 48 K CB 0.329 32.836 32.500 0.012 0.000 0.934 48 K HN 0.434 nan 8.250 nan 0.000 0.479 49 A N 3.129 125.973 122.820 0.040 0.000 2.425 49 A HA 0.172 4.424 4.320 -0.113 0.000 0.249 49 A C -0.281 177.325 177.584 0.035 0.000 1.084 49 A CA -0.278 51.792 52.037 0.055 0.000 0.781 49 A CB 0.261 19.304 19.000 0.071 0.000 1.019 49 A HN 0.856 nan 8.150 nan 0.000 0.490 53 D N 1.390 121.858 120.400 0.114 0.000 2.429 53 D HA 0.183 4.756 4.640 -0.113 0.000 0.255 53 D C -1.043 175.347 176.300 0.150 0.000 1.257 53 D CA -0.138 53.946 54.000 0.138 0.000 0.890 53 D CB 1.407 42.260 40.800 0.089 0.000 1.267 53 D HN -0.173 nan 8.370 nan 0.000 0.521 54 V N 4.070 124.128 119.914 0.240 0.000 2.432 54 V HA 0.526 4.578 4.120 -0.113 0.000 0.275 54 V C 0.540 176.861 176.094 0.378 0.000 1.043 54 V CA -0.618 61.848 62.300 0.277 0.000 0.925 54 V CB 1.472 33.462 31.823 0.279 0.000 0.985 54 V HN 0.476 nan 8.190 nan 0.000 0.466 55 I N 4.945 125.677 120.570 0.270 0.000 2.722 55 I HA 0.651 4.753 4.170 -0.113 0.000 0.295 55 I C -1.177 175.077 176.117 0.228 0.000 1.161 55 I CA -0.418 61.025 61.300 0.237 0.000 1.032 55 I CB 2.403 40.462 38.000 0.099 0.000 1.244 55 I HN 0.877 nan 8.210 nan 0.000 0.421 56 N N 5.765 124.613 118.700 0.246 0.000 2.284 56 N HA 0.739 5.411 4.740 -0.113 0.000 0.289 56 N C -1.783 173.827 175.510 0.168 0.000 1.179 56 N CA -0.497 52.668 53.050 0.192 0.000 0.774 56 N CB 2.035 40.648 38.487 0.211 0.000 1.548 56 N HN 0.582 nan 8.380 nan 0.000 0.473 57 c N 0.008 118.682 118.600 0.124 0.000 2.994 57 c HA 0.910 5.413 4.570 -0.113 0.000 0.304 57 c C -0.526 173.608 174.090 0.074 0.000 1.273 57 c CA -0.770 55.626 56.329 0.111 0.000 1.537 57 c CB 0.376 42.949 42.510 0.105 0.000 2.001 57 c HN 1.141 nan 8.230 nan 0.000 0.471 58 c N -0.663 117.971 118.600 0.056 0.000 3.288 58 c HA 0.905 5.407 4.570 -0.113 0.000 0.318 58 c C 0.532 174.635 174.090 0.022 0.000 1.356 58 c CA -0.047 56.303 56.329 0.035 0.000 1.359 58 c CB 0.996 43.524 42.510 0.030 0.000 1.688 58 c HN 1.221 nan 8.230 nan 0.000 0.467 59 G N 0.246 109.054 108.800 0.014 0.000 3.651 59 G HA2 0.492 4.384 3.960 -0.113 0.000 0.279 59 G HA3 0.492 4.384 3.960 -0.113 0.000 0.279 59 G C 0.186 175.085 174.900 -0.002 0.000 1.024 59 G CA 0.653 45.757 45.100 0.006 0.000 0.813 59 G HN 1.239 nan 8.290 nan 0.000 0.518 60 T N -2.203 112.348 114.554 -0.005 0.000 2.945 60 T HA 0.452 4.735 4.350 -0.113 0.000 0.286 60 T C -0.731 173.956 174.700 -0.022 0.000 1.025 60 T CA -0.776 61.317 62.100 -0.011 0.000 1.039 60 T CB 2.322 71.186 68.868 -0.007 0.000 1.068 60 T HN -0.098 nan 8.240 nan 0.000 0.497 61 D N 1.970 122.354 120.400 -0.027 0.000 2.450 61 D HA 0.079 4.652 4.640 -0.113 0.000 0.247 61 D C 0.496 176.769 176.300 -0.045 0.000 1.162 61 D CA 0.434 54.410 54.000 -0.039 0.000 0.879 61 D CB 0.505 41.282 40.800 -0.038 0.000 1.163 61 D HN 0.681 nan 8.370 nan 0.000 0.472 62 K N 0.635 120.997 120.400 -0.064 0.000 3.012 62 K HA -0.232 4.021 4.320 -0.113 0.000 0.259 62 K C 1.182 177.751 176.600 -0.052 0.000 0.989 62 K CA 0.491 56.734 56.287 -0.073 0.000 0.728 62 K CB -2.086 30.370 32.500 -0.073 0.000 1.260 62 K HN 0.677 nan 8.250 nan 0.000 0.480 63 c N -1.587 116.989 118.600 -0.041 0.000 2.522 63 c HA -0.002 4.500 4.570 -0.113 0.000 0.271 63 c C 1.388 175.471 174.090 -0.011 0.000 1.425 63 c CA 0.465 56.784 56.329 -0.018 0.000 1.751 63 c CB -1.446 41.060 42.510 -0.007 0.000 1.775 63 c HN 0.642 nan 8.230 nan 0.000 0.557 64 N N 0.183 118.858 118.700 -0.043 0.000 2.320 64 N HA 0.105 4.778 4.740 -0.113 0.000 0.237 64 N C 0.359 175.844 175.510 -0.042 0.000 1.129 64 N CA -0.531 52.489 53.050 -0.049 0.000 0.854 64 N CB 0.106 38.514 38.487 -0.132 0.000 1.083 64 N HN 0.569 nan 8.380 nan 0.000 0.504 65 K N 0.000 120.393 120.400 -0.011 0.000 0.000 65 K HA 0.000 4.252 4.320 -0.113 0.000 0.000 65 K CA 0.000 56.300 56.287 0.022 0.000 0.000 65 K CB 0.000 32.511 32.500 0.018 0.000 0.000 65 K HN 0.000 nan 8.250 nan 0.000 0.000