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 2o88_1_A DATA FIRST_RESID 64 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE AYITPVNS 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 64 N HA 0.000 nan 4.740 nan 0.000 0.220 64 N C 0.000 175.718 175.510 0.347 0.000 1.280 64 N CA 0.000 53.237 53.050 0.312 0.000 0.885 64 N CB 0.000 38.606 38.487 0.199 0.000 1.341 65 L N 1.282 122.614 121.223 0.182 0.000 2.264 65 L HA 0.619 4.961 4.340 0.004 0.000 0.289 65 L C -0.983 175.929 176.870 0.070 0.000 1.044 65 L CA -0.019 54.917 54.840 0.161 0.000 0.807 65 L CB 0.262 42.350 42.059 0.048 0.000 1.192 65 L HN -0.118 nan 8.230 nan 0.000 0.425 66 F N 3.373 123.325 119.950 0.003 0.000 2.631 66 F HA 0.713 5.238 4.527 -0.002 0.000 0.328 66 F C -0.318 175.483 175.800 0.002 0.000 1.067 66 F CA -0.732 57.272 58.000 0.007 0.000 0.969 66 F CB 2.093 41.101 39.000 0.013 0.000 1.332 66 F HN 0.157 nan 8.300 nan 0.000 0.490 67 V N 1.346 121.367 119.914 0.178 0.000 2.735 67 V HA 0.842 4.964 4.120 0.004 0.000 0.310 67 V C -0.879 175.268 176.094 0.089 0.000 1.061 67 V CA -0.809 61.546 62.300 0.092 0.000 0.913 67 V CB 1.620 33.457 31.823 0.023 0.000 1.005 67 V HN 0.951 nan 8.190 nan 0.000 0.428 68 A N 5.930 128.791 122.820 0.069 0.000 2.450 68 A HA 0.491 4.813 4.320 0.004 0.000 0.255 68 A C 0.728 178.279 177.584 -0.056 0.000 1.096 68 A CA -0.143 51.928 52.037 0.056 0.000 0.778 68 A CB 0.317 19.377 19.000 0.100 0.000 1.031 68 A HN 1.003 nan 8.150 nan 0.000 0.494 69 L N 1.302 122.408 121.223 -0.196 0.000 2.270 69 L HA 0.101 4.443 4.340 0.004 0.000 0.210 69 L C -0.238 176.168 176.870 -0.773 0.000 1.104 69 L CA 0.846 55.343 54.840 -0.572 0.000 0.804 69 L CB -0.279 41.218 42.059 -0.938 0.000 0.937 69 L HN 0.791 nan 8.230 nan 0.000 0.450 70 Y N -2.189 118.084 120.300 -0.044 0.000 2.615 70 Y HA 0.328 4.883 4.550 0.007 0.000 0.341 70 Y C -0.597 175.381 175.900 0.129 0.000 1.089 70 Y CA -1.688 56.373 58.100 -0.065 0.000 1.049 70 Y CB 0.846 39.077 38.460 -0.382 0.000 1.296 70 Y HN -0.238 nan 8.280 nan 0.000 0.470 71 D N 1.370 121.962 120.400 0.320 0.000 2.345 71 D HA 0.258 4.901 4.640 0.004 0.000 0.247 71 D C -1.300 175.300 176.300 0.500 0.000 1.108 71 D CA 0.482 54.671 54.000 0.315 0.000 0.894 71 D CB 0.761 41.680 40.800 0.198 0.000 1.203 71 D HN 0.383 nan 8.370 nan 0.000 0.430 72 F N 2.105 122.214 119.950 0.266 0.000 2.573 72 F HA 0.405 4.933 4.527 0.002 0.000 0.316 72 F C -1.517 174.359 175.800 0.126 0.000 1.148 72 F CA -0.780 57.346 58.000 0.209 0.000 0.940 72 F CB 1.202 40.278 39.000 0.127 0.000 1.214 72 F HN 0.062 nan 8.300 nan 0.000 0.448 73 V N 5.906 125.452 119.914 -0.613 0.000 2.394 73 V HA 0.719 4.842 4.120 0.004 0.000 0.282 73 V C 0.508 176.111 176.094 -0.818 0.000 1.031 73 V CA -0.649 61.356 62.300 -0.491 0.000 0.881 73 V CB 0.961 32.645 31.823 -0.231 0.000 0.982 73 V HN 1.047 nan 8.190 nan 0.000 0.451 74 A N 3.825 126.366 122.820 -0.464 0.000 2.483 74 A HA 0.445 4.767 4.320 0.004 0.000 0.238 74 A C 0.953 178.428 177.584 -0.182 0.000 1.070 74 A CA 0.495 52.368 52.037 -0.272 0.000 0.770 74 A CB 0.220 19.191 19.000 -0.048 0.000 1.008 74 A HN 1.382 nan 8.150 nan 0.000 0.497 75 S N 0.561 116.221 115.700 -0.068 0.000 2.952 75 S HA 0.538 5.011 4.470 0.004 0.000 0.251 75 S C 0.732 175.333 174.600 0.000 0.000 1.021 75 S CA 0.550 58.735 58.200 -0.025 0.000 1.067 75 S CB -0.688 62.529 63.200 0.027 0.000 1.002 75 S HN 2.703 nan 8.310 nan 0.000 0.574 76 G N 1.731 110.532 108.800 0.002 0.000 2.698 76 G HA2 0.008 3.971 3.960 0.004 0.000 0.225 76 G HA3 0.008 3.971 3.960 0.004 0.000 0.225 76 G C -0.559 174.339 174.900 -0.003 0.000 1.345 76 G CA -0.224 44.876 45.100 -0.000 0.000 0.871 76 G HN 0.548 nan 8.290 nan 0.000 0.540 77 D N -0.091 120.299 120.400 -0.017 0.000 2.708 77 D HA -0.219 4.424 4.640 0.004 0.000 0.236 77 D C 0.893 177.200 176.300 0.013 0.000 1.146 77 D CA 1.658 55.634 54.000 -0.041 0.000 0.662 77 D CB -1.530 39.200 40.800 -0.116 0.000 1.059 77 D HN 1.371 nan 8.370 nan 0.000 0.428 78 N N -1.916 116.820 118.700 0.059 0.000 2.741 78 N HA -0.230 4.513 4.740 0.004 0.000 0.251 78 N C 0.071 175.686 175.510 0.175 0.000 1.112 78 N CA 1.283 54.405 53.050 0.119 0.000 0.750 78 N CB -1.090 37.510 38.487 0.188 0.000 1.119 78 N HN 0.604 nan 8.380 nan 0.000 0.561 79 T N -1.584 113.057 114.554 0.144 0.000 2.882 79 T HA 0.553 4.905 4.350 0.004 0.000 0.287 79 T C -0.027 174.795 174.700 0.204 0.000 1.014 79 T CA -0.806 61.436 62.100 0.236 0.000 1.049 79 T CB 2.180 71.239 68.868 0.318 0.000 1.001 79 T HN 0.195 nan 8.240 nan 0.000 0.525 80 L N 1.293 122.689 121.223 0.289 0.000 2.362 80 L HA 0.593 4.935 4.340 0.004 0.000 0.275 80 L C -0.212 176.827 176.870 0.281 0.000 0.998 80 L CA -0.365 54.591 54.840 0.194 0.000 0.820 80 L CB 2.151 44.280 42.059 0.117 0.000 1.270 80 L HN 0.838 nan 8.230 nan 0.000 0.415 81 S N 5.683 121.468 115.700 0.141 0.000 2.549 81 S HA 0.631 5.103 4.470 0.004 0.000 0.279 81 S C -0.165 174.542 174.600 0.178 0.000 1.321 81 S CA -0.256 58.016 58.200 0.120 0.000 1.054 81 S CB 0.057 63.270 63.200 0.020 0.000 0.899 81 S HN 0.577 nan 8.310 nan 0.000 0.497 82 I N -0.351 120.369 120.570 0.250 0.000 2.730 82 I HA 0.654 4.827 4.170 0.004 0.000 0.298 82 I C -0.637 175.596 176.117 0.194 0.000 1.089 82 I CA -0.737 60.688 61.300 0.208 0.000 1.041 82 I CB 2.419 40.556 38.000 0.228 0.000 1.235 82 I HN 0.275 nan 8.210 nan 0.000 0.423 83 T N 3.058 117.694 114.554 0.137 0.000 2.823 83 T HA 0.277 4.629 4.350 0.004 0.000 0.279 83 T C -0.282 174.477 174.700 0.097 0.000 0.998 83 T CA -0.648 61.519 62.100 0.112 0.000 0.994 83 T CB 1.438 70.351 68.868 0.075 0.000 0.960 83 T HN 0.676 nan 8.240 nan 0.000 0.448 84 K N 1.552 122.006 120.400 0.089 0.000 2.504 84 K HA 0.181 4.504 4.320 0.004 0.000 0.278 84 K C 1.305 177.920 176.600 0.024 0.000 1.025 84 K CA 1.334 57.647 56.287 0.043 0.000 1.093 84 K CB -0.402 32.117 32.500 0.031 0.000 0.873 84 K HN 0.923 nan 8.250 nan 0.000 0.483 85 G N 2.718 111.523 108.800 0.007 0.000 2.217 85 G HA2 -0.306 3.657 3.960 0.004 0.000 0.246 85 G HA3 -0.306 3.657 3.960 0.004 0.000 0.246 85 G C 0.009 174.922 174.900 0.021 0.000 0.990 85 G CA 0.310 45.414 45.100 0.006 0.000 0.627 85 G HN 0.738 nan 8.290 nan 0.000 0.522 86 E N 1.254 121.477 120.200 0.038 0.000 2.384 86 E HA 0.399 4.752 4.350 0.004 0.000 0.266 86 E C 0.406 177.036 176.600 0.051 0.000 1.012 86 E CA -0.052 56.375 56.400 0.045 0.000 0.901 86 E CB 0.281 30.015 29.700 0.058 0.000 0.967 86 E HN 0.387 nan 8.360 nan 0.000 0.435 87 K N 3.585 124.012 120.400 0.046 0.000 2.144 87 K HA 0.452 4.774 4.320 0.004 0.000 0.270 87 K C -0.786 175.851 176.600 0.062 0.000 1.005 87 K CA -0.355 55.966 56.287 0.057 0.000 0.932 87 K CB 0.731 33.256 32.500 0.042 0.000 1.021 87 K HN 0.354 nan 8.250 nan 0.000 0.462 88 L N 0.410 121.685 121.223 0.087 0.000 2.472 88 L HA 0.535 4.878 4.340 0.004 0.000 0.260 88 L C -0.661 176.256 176.870 0.078 0.000 0.963 88 L CA -1.119 53.757 54.840 0.061 0.000 0.829 88 L CB 1.785 43.868 42.059 0.040 0.000 1.348 88 L HN 0.483 nan 8.230 nan 0.000 0.408 89 R N 1.513 122.029 120.500 0.026 0.000 2.349 89 R HA 0.708 5.050 4.340 0.004 0.000 0.299 89 R C -1.388 174.867 176.300 -0.075 0.000 1.027 89 R CA -0.509 55.603 56.100 0.020 0.000 0.958 89 R CB 1.641 31.943 30.300 0.004 0.000 1.047 89 R HN 0.568 nan 8.270 nan 0.000 0.468 90 V N 7.241 127.090 119.914 -0.109 0.000 2.370 90 V HA 0.154 4.277 4.120 0.004 0.000 0.279 90 V C 1.015 176.988 176.094 -0.202 0.000 1.029 90 V CA -0.404 61.726 62.300 -0.283 0.000 0.870 90 V CB 1.546 33.023 31.823 -0.577 0.000 0.984 90 V HN 0.820 nan 8.190 nan 0.000 0.451 91 L N 3.935 125.014 121.223 -0.240 0.000 2.416 91 L HA 0.565 4.908 4.340 0.004 0.000 0.216 91 L C 1.052 177.826 176.870 -0.159 0.000 1.098 91 L CA 0.717 55.453 54.840 -0.173 0.000 0.840 91 L CB -0.152 41.800 42.059 -0.178 0.000 0.981 91 L HN 0.801 nan 8.230 nan 0.000 0.462 92 G N -1.523 107.120 108.800 -0.263 0.000 2.315 92 G HA2 0.370 4.333 3.960 0.004 0.000 0.294 92 G HA3 0.370 4.333 3.960 0.004 0.000 0.294 92 G C -2.191 172.543 174.900 -0.277 0.000 1.300 92 G CA -0.631 44.380 45.100 -0.147 0.000 0.843 92 G HN -0.180 nan 8.290 nan 0.000 0.527 93 Y N 0.324 120.714 120.300 0.149 0.000 2.602 93 Y HA 0.588 5.142 4.550 0.006 0.000 0.342 93 Y C 0.715 176.790 175.900 0.290 0.000 1.029 93 Y CA -0.920 57.315 58.100 0.224 0.000 1.080 93 Y CB 1.769 40.298 38.460 0.115 0.000 1.284 93 Y HN 0.794 nan 8.280 nan 0.000 0.485 94 N N 0.417 119.372 118.700 0.425 0.000 2.366 94 N HA -0.030 4.713 4.740 0.004 0.000 0.277 94 N C 1.015 176.644 175.510 0.199 0.000 1.275 94 N CA 0.079 53.274 53.050 0.242 0.000 0.964 94 N CB -0.096 38.414 38.487 0.039 0.000 1.167 94 N HN 0.905 nan 8.380 nan 0.000 0.568 95 H N -0.191 118.917 119.070 0.063 0.000 2.352 95 H HA -0.133 4.426 4.556 0.004 0.000 0.299 95 H C 0.479 175.834 175.328 0.045 0.000 1.097 95 H CA 2.102 58.180 56.048 0.049 0.000 1.311 95 H CB -0.775 29.000 29.762 0.021 0.000 1.377 95 H HN 0.729 nan 8.280 nan 0.000 0.504 96 N N -0.175 118.190 118.700 -0.559 0.000 2.270 96 N HA 0.125 4.868 4.740 0.004 0.000 0.198 96 N C 1.456 176.866 175.510 -0.166 0.000 1.117 96 N CA 0.636 53.473 53.050 -0.355 0.000 0.845 96 N CB 0.244 38.448 38.487 -0.471 0.000 0.980 96 N HN 0.589 nan 8.380 nan 0.000 0.486 97 G N 0.297 109.057 108.800 -0.066 0.000 2.212 97 G HA2 -0.384 3.578 3.960 0.004 0.000 0.266 97 G HA3 -0.384 3.578 3.960 0.004 0.000 0.266 97 G C 0.832 175.753 174.900 0.036 0.000 0.978 97 G CA 0.549 45.645 45.100 -0.007 0.000 0.632 97 G HN 0.472 nan 8.290 nan 0.000 0.537 98 E N -1.310 118.862 120.200 -0.047 0.000 2.208 98 E HA 0.063 4.415 4.350 0.004 0.000 0.193 98 E C 0.530 176.961 176.600 -0.283 0.000 0.988 98 E CA 0.642 56.926 56.400 -0.193 0.000 0.828 98 E CB 0.115 29.635 29.700 -0.299 0.000 0.763 98 E HN 0.685 nan 8.360 nan 0.000 0.478 99 W N 0.246 121.551 121.300 0.009 0.000 2.736 99 W HA 0.362 5.023 4.660 0.002 0.000 0.335 99 W C -0.524 176.132 176.519 0.229 0.000 1.059 99 W CA -1.005 56.370 57.345 0.051 0.000 1.226 99 W CB 1.334 30.743 29.460 -0.085 0.000 1.416 99 W HN -0.062 nan 8.180 nan 0.000 0.505 100 C N 0.581 120.162 119.300 0.467 0.000 2.797 100 C HA 0.728 5.190 4.460 0.004 0.000 0.306 100 C C -0.455 174.531 174.990 -0.006 0.000 1.207 100 C CA -1.038 58.064 59.018 0.140 0.000 1.507 100 C CB 1.328 28.827 27.740 -0.402 0.000 2.028 100 C HN 0.699 nan 8.230 nan 0.000 0.475 101 E N 1.516 121.484 120.200 -0.388 0.000 2.130 101 E HA 0.641 4.993 4.350 0.004 0.000 0.284 101 E C -0.097 176.243 176.600 -0.433 0.000 1.018 101 E CA 0.108 56.081 56.400 -0.713 0.000 0.817 101 E CB 0.910 30.021 29.700 -0.982 0.000 1.078 101 E HN 1.127 nan 8.360 nan 0.000 0.396 102 A N 4.435 127.061 122.820 -0.323 0.000 2.356 102 A HA 0.614 4.937 4.320 0.004 0.000 0.323 102 A C -0.897 176.588 177.584 -0.165 0.000 1.119 102 A CA -0.758 51.151 52.037 -0.215 0.000 0.790 102 A CB 1.308 20.226 19.000 -0.136 0.000 1.273 102 A HN 0.663 nan 8.150 nan 0.000 0.452 103 Q N 0.373 120.104 119.800 -0.114 0.000 2.340 103 Q HA 0.614 4.957 4.340 0.004 0.000 0.268 103 Q C -0.336 175.644 176.000 -0.034 0.000 1.031 103 Q CA -0.422 55.336 55.803 -0.074 0.000 0.804 103 Q CB 1.694 30.390 28.738 -0.071 0.000 1.286 103 Q HN 0.963 nan 8.270 nan 0.000 0.448 104 T N -0.469 114.074 114.554 -0.018 0.000 2.724 104 T HA 0.424 4.776 4.350 0.004 0.000 0.274 104 T C 0.469 175.170 174.700 0.002 0.000 0.984 104 T CA -0.718 61.384 62.100 0.003 0.000 1.024 104 T CB 1.024 69.903 68.868 0.019 0.000 1.320 104 T HN 0.641 nan 8.240 nan 0.000 0.555 105 K N 0.159 120.565 120.400 0.009 0.000 2.442 105 K HA 0.044 4.367 4.320 0.004 0.000 0.198 105 K C 1.337 177.941 176.600 0.007 0.000 1.042 105 K CA 1.112 57.403 56.287 0.007 0.000 0.958 105 K CB -0.296 32.210 32.500 0.010 0.000 0.766 105 K HN 0.511 nan 8.250 nan 0.000 0.474 106 N N -0.345 118.361 118.700 0.010 0.000 2.325 106 N HA 0.062 4.804 4.740 0.004 0.000 0.182 106 N C 0.362 175.874 175.510 0.004 0.000 1.088 106 N CA 0.234 53.290 53.050 0.010 0.000 0.879 106 N CB 1.212 39.711 38.487 0.020 0.000 0.983 106 N HN 0.235 nan 8.380 nan 0.000 0.471 107 G N -0.226 108.572 108.800 -0.003 0.000 2.334 107 G HA2 0.054 4.016 3.960 0.004 0.000 0.249 107 G HA3 0.054 4.016 3.960 0.004 0.000 0.249 107 G C -2.014 172.867 174.900 -0.031 0.000 1.327 107 G CA -0.834 44.257 45.100 -0.015 0.000 0.979 107 G HN 0.090 nan 8.290 nan 0.000 0.471 108 Q N -0.900 118.871 119.800 -0.048 0.000 2.456 108 Q HA 0.706 5.049 4.340 0.004 0.000 0.284 108 Q C -0.156 175.779 176.000 -0.108 0.000 1.061 108 Q CA -0.534 55.214 55.803 -0.091 0.000 0.799 108 Q CB 2.739 31.405 28.738 -0.119 0.000 1.445 108 Q HN 2.083 nan 8.270 nan 0.000 0.411 109 G N -0.094 108.595 108.800 -0.185 0.000 2.341 109 G HA2 0.205 4.167 3.960 0.004 0.000 0.293 109 G HA3 0.205 4.167 3.960 0.004 0.000 0.293 109 G C -2.208 172.538 174.900 -0.256 0.000 1.298 109 G CA -1.147 43.818 45.100 -0.225 0.000 0.868 109 G HN 0.430 nan 8.290 nan 0.000 0.540 110 W N 0.548 121.844 121.300 -0.007 0.000 2.287 110 W HA 0.519 5.185 4.660 0.010 0.000 0.313 110 W C 0.752 177.361 176.519 0.151 0.000 1.267 110 W CA 0.055 57.413 57.345 0.022 0.000 1.201 110 W CB 1.472 30.842 29.460 -0.150 0.000 1.196 110 W HN 0.589 nan 8.180 nan 0.000 0.536 111 V N 1.387 121.519 119.914 0.363 0.000 3.040 111 V HA 0.689 4.812 4.120 0.004 0.000 0.312 111 V C -2.780 173.258 176.094 -0.093 0.000 1.115 111 V CA -3.678 58.653 62.300 0.051 0.000 0.998 111 V CB 1.830 33.633 31.823 -0.033 0.000 1.042 111 V HN 0.247 nan 8.190 nan 0.000 0.433 112 P HA 0.314 nan 4.420 nan 0.000 0.271 112 P C 0.682 177.817 177.300 -0.274 0.000 1.220 112 P CA 0.225 62.882 63.100 -0.738 0.000 0.768 112 P CB 1.159 32.179 31.700 -1.134 0.000 0.848 113 S N 2.970 118.578 115.700 -0.154 0.000 2.382 113 S HA -0.174 4.298 4.470 0.004 0.000 0.228 113 S C 1.875 176.527 174.600 0.086 0.000 1.027 113 S CA 1.574 59.791 58.200 0.028 0.000 0.991 113 S CB -0.680 62.591 63.200 0.118 0.000 0.823 113 S HN 0.607 nan 8.310 nan 0.000 0.469 114 A N -0.198 122.666 122.820 0.074 0.000 2.172 114 A HA 0.011 4.333 4.320 0.004 0.000 0.216 114 A C 1.312 179.102 177.584 0.344 0.000 1.154 114 A CA 0.812 52.955 52.037 0.177 0.000 0.701 114 A CB -0.546 18.537 19.000 0.139 0.000 0.789 114 A HN 0.527 nan 8.150 nan 0.000 0.465 115 Y N -0.236 120.105 120.300 0.068 0.000 2.466 115 Y HA 0.319 4.870 4.550 0.002 0.000 0.272 115 Y C 0.716 176.661 175.900 0.075 0.000 1.169 115 Y CA -0.837 57.366 58.100 0.171 0.000 1.285 115 Y CB -0.258 38.273 38.460 0.118 0.000 1.078 115 Y HN 0.455 nan 8.280 nan 0.000 0.523 116 I N -3.834 116.860 120.570 0.207 0.000 3.042 116 I HA 0.803 4.976 4.170 0.004 0.000 0.310 116 I C -0.534 175.735 176.117 0.254 0.000 1.117 116 I CA -0.850 60.566 61.300 0.194 0.000 1.003 116 I CB 2.696 40.805 38.000 0.183 0.000 1.228 116 I HN -0.303 nan 8.210 nan 0.000 0.443 117 T N 2.587 117.311 114.554 0.283 0.000 2.889 117 T HA 0.550 4.903 4.350 0.004 0.000 0.315 117 T C -2.916 171.757 174.700 -0.045 0.000 1.291 117 T CA -1.298 60.907 62.100 0.175 0.000 1.028 117 T CB 2.151 71.041 68.868 0.038 0.000 1.235 117 T HN 0.516 nan 8.240 nan 0.000 0.491 118 P HA 0.186 nan 4.420 nan 0.000 0.266 118 P C -0.606 176.497 177.300 -0.328 0.000 1.195 118 P CA -0.323 62.332 63.100 -0.742 0.000 0.768 118 P CB 0.382 31.714 31.700 -0.613 0.000 0.838 119 V N 3.677 123.426 119.914 -0.275 0.000 2.775 119 V HA 0.046 4.168 4.120 0.004 0.000 0.299 119 V C 0.823 176.843 176.094 -0.123 0.000 1.062 119 V CA 0.177 62.395 62.300 -0.137 0.000 1.063 119 V CB -0.310 31.463 31.823 -0.083 0.000 0.994 119 V HN 0.685 nan 8.190 nan 0.000 0.483 120 N N 1.113 119.763 118.700 -0.083 0.000 2.754 120 N HA -0.154 4.588 4.740 0.004 0.000 0.248 120 N C 0.009 175.476 175.510 -0.071 0.000 1.093 120 N CA 1.192 54.202 53.050 -0.066 0.000 0.699 120 N CB -0.932 37.521 38.487 -0.057 0.000 1.016 120 N HN 1.028 nan 8.380 nan 0.000 0.552 121 S N 0.000 115.653 115.700 -0.079 0.000 2.498 121 S HA 0.000 4.473 4.470 0.004 0.000 0.327 121 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 121 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517