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 1abo_1_B DATA FIRST_RESID 64 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE NYITPVNS 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 0.000 175.726 175.510 0.359 0.000 1.280 64 N CA 0.000 53.217 53.050 0.278 0.000 0.885 64 N CB 0.000 38.683 38.487 0.327 0.000 1.341 65 L N 2.317 123.635 121.223 0.158 0.000 2.281 65 L HA 0.496 4.839 4.340 0.006 0.000 0.285 65 L C -0.954 175.907 176.870 -0.014 0.000 1.074 65 L CA 0.315 55.223 54.840 0.113 0.000 0.817 65 L CB -0.836 41.230 42.059 0.011 0.000 1.168 65 L HN 0.495 nan 8.230 nan 0.000 0.434 66 F N 3.443 123.395 119.950 0.004 0.000 2.640 66 F HA 0.607 5.136 4.527 0.004 0.000 0.324 66 F C -0.057 175.742 175.800 -0.002 0.000 1.077 66 F CA -0.672 57.331 58.000 0.005 0.000 0.965 66 F CB 2.025 41.032 39.000 0.013 0.000 1.351 66 F HN 0.121 nan 8.300 nan 0.000 0.487 67 V N 1.066 121.089 119.914 0.181 0.000 2.789 67 V HA 0.841 4.965 4.120 0.006 0.000 0.311 67 V C -0.923 175.218 176.094 0.078 0.000 1.073 67 V CA -0.826 61.529 62.300 0.091 0.000 0.921 67 V CB 1.754 33.592 31.823 0.025 0.000 1.009 67 V HN 0.965 nan 8.190 nan 0.000 0.426 68 A N 5.545 128.399 122.820 0.056 0.000 2.401 68 A HA 0.543 4.866 4.320 0.006 0.000 0.259 68 A C 0.627 178.168 177.584 -0.071 0.000 1.103 68 A CA -0.142 51.919 52.037 0.040 0.000 0.789 68 A CB 0.410 19.466 19.000 0.093 0.000 1.035 68 A HN 0.969 nan 8.150 nan 0.000 0.491 69 L N 0.830 121.919 121.223 -0.223 0.000 2.354 69 L HA 0.164 4.507 4.340 0.006 0.000 0.212 69 L C -0.392 176.048 176.870 -0.717 0.000 1.091 69 L CA 0.612 55.095 54.840 -0.595 0.000 0.828 69 L CB -0.298 41.138 42.059 -1.038 0.000 0.973 69 L HN 0.778 nan 8.230 nan 0.000 0.461 70 Y N -2.258 118.024 120.300 -0.030 0.000 2.625 70 Y HA 0.381 4.934 4.550 0.006 0.000 0.338 70 Y C -0.729 175.267 175.900 0.160 0.000 1.123 70 Y CA -1.948 56.138 58.100 -0.023 0.000 1.046 70 Y CB 0.453 38.761 38.460 -0.254 0.000 1.299 70 Y HN -0.254 nan 8.280 nan 0.000 0.464 71 D N 1.182 121.787 120.400 0.342 0.000 2.382 71 D HA 0.332 4.976 4.640 0.006 0.000 0.245 71 D C -1.304 175.290 176.300 0.489 0.000 1.120 71 D CA 0.576 54.765 54.000 0.316 0.000 0.890 71 D CB 0.601 41.520 40.800 0.197 0.000 1.201 71 D HN 0.413 nan 8.370 nan 0.000 0.433 72 F N 2.201 122.302 119.950 0.251 0.000 2.588 72 F HA 0.397 4.928 4.527 0.007 0.000 0.314 72 F C -1.380 174.491 175.800 0.119 0.000 1.134 72 F CA -0.960 57.160 58.000 0.200 0.000 0.961 72 F CB 1.169 40.247 39.000 0.129 0.000 1.239 72 F HN 0.133 nan 8.300 nan 0.000 0.448 73 V N 3.542 123.071 119.914 -0.642 0.000 2.459 73 V HA 0.911 5.034 4.120 0.006 0.000 0.295 73 V C 0.263 175.914 176.094 -0.737 0.000 1.029 73 V CA -0.571 61.438 62.300 -0.487 0.000 0.874 73 V CB 0.676 32.366 31.823 -0.221 0.000 0.985 73 V HN 1.227 nan 8.190 nan 0.000 0.438 74 A N 4.261 126.831 122.820 -0.417 0.000 2.565 74 A HA 0.499 4.823 4.320 0.006 0.000 0.237 74 A C 0.961 178.439 177.584 -0.176 0.000 1.053 74 A CA 0.569 52.464 52.037 -0.237 0.000 0.755 74 A CB -0.047 18.918 19.000 -0.057 0.000 0.980 74 A HN 2.105 nan 8.150 nan 0.000 0.506 75 S N 1.262 116.904 115.700 -0.097 0.000 2.794 75 S HA 0.562 5.036 4.470 0.006 0.000 0.244 75 S C 0.509 175.098 174.600 -0.018 0.000 1.045 75 S CA 0.327 58.496 58.200 -0.051 0.000 1.114 75 S CB -0.516 62.662 63.200 -0.037 0.000 1.085 75 S HN 2.697 nan 8.310 nan 0.000 0.488 76 G N 1.463 110.251 108.800 -0.020 0.000 2.728 76 G HA2 0.108 4.071 3.960 0.006 0.000 0.294 76 G HA3 0.108 4.071 3.960 0.006 0.000 0.294 76 G C -0.488 174.383 174.900 -0.048 0.000 1.342 76 G CA -0.149 44.935 45.100 -0.026 0.000 0.866 76 G HN 0.644 nan 8.290 nan 0.000 0.534 77 D N -0.323 120.034 120.400 -0.073 0.000 2.772 77 D HA -0.215 4.429 4.640 0.006 0.000 0.233 77 D C 0.871 177.119 176.300 -0.087 0.000 1.143 77 D CA 1.937 55.855 54.000 -0.136 0.000 0.700 77 D CB -1.439 39.205 40.800 -0.260 0.000 1.076 77 D HN 1.527 nan 8.370 nan 0.000 0.430 78 N N -0.878 117.826 118.700 0.008 0.000 2.735 78 N HA -0.267 4.477 4.740 0.006 0.000 0.248 78 N C -0.319 175.299 175.510 0.179 0.000 1.083 78 N CA 1.042 54.153 53.050 0.101 0.000 0.703 78 N CB -0.700 37.891 38.487 0.173 0.000 1.005 78 N HN 0.551 nan 8.380 nan 0.000 0.550 79 T N -1.340 113.288 114.554 0.123 0.000 2.874 79 T HA 0.581 4.935 4.350 0.006 0.000 0.281 79 T C 0.081 174.907 174.700 0.209 0.000 0.994 79 T CA -0.842 61.397 62.100 0.232 0.000 1.015 79 T CB 2.433 71.490 68.868 0.315 0.000 1.028 79 T HN 0.270 nan 8.240 nan 0.000 0.523 80 L N 0.863 122.268 121.223 0.303 0.000 2.386 80 L HA 0.618 4.962 4.340 0.006 0.000 0.271 80 L C -0.268 176.761 176.870 0.264 0.000 0.993 80 L CA -0.371 54.587 54.840 0.197 0.000 0.819 80 L CB 2.286 44.415 42.059 0.117 0.000 1.294 80 L HN 0.813 nan 8.230 nan 0.000 0.414 81 S N 5.570 121.345 115.700 0.124 0.000 2.548 81 S HA 0.686 5.160 4.470 0.006 0.000 0.277 81 S C -0.218 174.476 174.600 0.157 0.000 1.315 81 S CA -0.285 57.973 58.200 0.098 0.000 1.050 81 S CB 0.148 63.356 63.200 0.014 0.000 0.918 81 S HN 0.586 nan 8.310 nan 0.000 0.497 82 I N -0.224 120.477 120.570 0.218 0.000 2.994 82 I HA 0.771 4.945 4.170 0.006 0.000 0.306 82 I C -0.515 175.712 176.117 0.185 0.000 1.195 82 I CA -0.985 60.429 61.300 0.191 0.000 1.001 82 I CB 2.476 40.607 38.000 0.218 0.000 1.244 82 I HN 0.554 nan 8.210 nan 0.000 0.437 83 T N -0.337 114.299 114.554 0.137 0.000 2.908 83 T HA 0.407 4.761 4.350 0.006 0.000 0.290 83 T C -0.476 174.286 174.700 0.104 0.000 1.034 83 T CA -0.955 61.217 62.100 0.120 0.000 1.010 83 T CB 1.877 70.794 68.868 0.081 0.000 1.068 83 T HN 0.856 nan 8.240 nan 0.000 0.481 84 K N 0.603 121.060 120.400 0.095 0.000 2.472 84 K HA 0.324 4.648 4.320 0.006 0.000 0.280 84 K C 1.411 178.028 176.600 0.028 0.000 1.028 84 K CA 1.358 57.675 56.287 0.050 0.000 1.045 84 K CB -0.699 31.828 32.500 0.044 0.000 0.902 84 K HN 1.143 nan 8.250 nan 0.000 0.478 85 G N 2.784 111.590 108.800 0.010 0.000 2.213 85 G HA2 -0.293 3.670 3.960 0.006 0.000 0.236 85 G HA3 -0.293 3.670 3.960 0.006 0.000 0.236 85 G C -0.013 174.901 174.900 0.022 0.000 0.991 85 G CA 0.243 45.348 45.100 0.008 0.000 0.629 85 G HN 0.710 nan 8.290 nan 0.000 0.517 86 E N 1.312 121.536 120.200 0.038 0.000 2.384 86 E HA 0.423 4.777 4.350 0.006 0.000 0.266 86 E C 0.419 177.049 176.600 0.049 0.000 1.012 86 E CA -0.238 56.188 56.400 0.045 0.000 0.901 86 E CB 0.319 30.054 29.700 0.058 0.000 0.967 86 E HN 0.372 nan 8.360 nan 0.000 0.435 87 K N 3.227 123.653 120.400 0.044 0.000 2.185 87 K HA 0.393 4.716 4.320 0.006 0.000 0.271 87 K C -0.906 175.731 176.600 0.061 0.000 1.013 87 K CA -0.450 55.868 56.287 0.052 0.000 0.943 87 K CB 0.647 33.169 32.500 0.037 0.000 0.998 87 K HN 0.287 nan 8.250 nan 0.000 0.468 88 L N 0.803 122.078 121.223 0.087 0.000 2.518 88 L HA 0.487 4.831 4.340 0.006 0.000 0.257 88 L C -0.632 176.294 176.870 0.094 0.000 0.980 88 L CA -0.874 54.007 54.840 0.068 0.000 0.837 88 L CB 1.544 43.631 42.059 0.045 0.000 1.410 88 L HN 0.381 nan 8.230 nan 0.000 0.410 89 R N 0.593 121.115 120.500 0.037 0.000 2.294 89 R HA 0.702 5.045 4.340 0.006 0.000 0.319 89 R C -1.155 175.117 176.300 -0.047 0.000 0.984 89 R CA -0.851 55.273 56.100 0.040 0.000 0.861 89 R CB 2.045 32.350 30.300 0.009 0.000 1.104 89 R HN 0.366 nan 8.270 nan 0.000 0.451 90 V N 5.687 125.565 119.914 -0.059 0.000 2.432 90 V HA 0.130 4.253 4.120 0.006 0.000 0.275 90 V C 1.188 177.186 176.094 -0.160 0.000 1.043 90 V CA -0.080 62.066 62.300 -0.256 0.000 0.925 90 V CB 1.435 32.909 31.823 -0.581 0.000 0.985 90 V HN 0.750 nan 8.190 nan 0.000 0.466 91 L N 4.071 125.160 121.223 -0.224 0.000 2.357 91 L HA 0.544 4.888 4.340 0.006 0.000 0.211 91 L C 1.064 177.858 176.870 -0.128 0.000 1.075 91 L CA 0.831 55.576 54.840 -0.159 0.000 0.830 91 L CB 0.056 41.997 42.059 -0.197 0.000 0.996 91 L HN 0.808 nan 8.230 nan 0.000 0.467 92 G N -2.005 106.664 108.800 -0.218 0.000 2.342 92 G HA2 0.399 4.363 3.960 0.006 0.000 0.297 92 G HA3 0.399 4.363 3.960 0.006 0.000 0.297 92 G C -2.260 172.529 174.900 -0.184 0.000 1.313 92 G CA -0.532 44.534 45.100 -0.057 0.000 0.830 92 G HN -0.236 nan 8.290 nan 0.000 0.506 93 Y N 0.299 120.685 120.300 0.143 0.000 2.602 93 Y HA 0.562 5.116 4.550 0.007 0.000 0.342 93 Y C 0.637 176.745 175.900 0.347 0.000 1.029 93 Y CA -0.934 57.318 58.100 0.254 0.000 1.080 93 Y CB 1.931 40.474 38.460 0.138 0.000 1.284 93 Y HN 0.779 nan 8.280 nan 0.000 0.485 94 N N -0.522 118.476 118.700 0.497 0.000 2.405 94 N HA 0.025 4.768 4.740 0.006 0.000 0.269 94 N C 0.758 176.426 175.510 0.264 0.000 1.249 94 N CA -0.077 53.139 53.050 0.276 0.000 0.974 94 N CB 0.083 38.596 38.487 0.042 0.000 1.204 94 N HN 0.873 nan 8.380 nan 0.000 0.565 95 H N 0.171 119.296 119.070 0.093 0.000 2.289 95 H HA -0.159 4.399 4.556 0.004 0.000 0.296 95 H C 1.068 176.437 175.328 0.069 0.000 1.091 95 H CA 2.781 58.873 56.048 0.072 0.000 1.274 95 H CB -0.309 29.475 29.762 0.037 0.000 1.364 95 H HN 0.814 nan 8.280 nan 0.000 0.490 96 N N -0.466 118.242 118.700 0.013 0.000 2.461 96 N HA 0.054 4.798 4.740 0.006 0.000 0.188 96 N C 1.401 176.904 175.510 -0.011 0.000 1.134 96 N CA 0.919 53.932 53.050 -0.062 0.000 0.878 96 N CB -0.216 38.270 38.487 -0.003 0.000 0.972 96 N HN 0.545 nan 8.380 nan 0.000 0.456 97 G N -0.057 108.785 108.800 0.071 0.000 2.189 97 G HA2 -0.369 3.595 3.960 0.006 0.000 0.267 97 G HA3 -0.369 3.595 3.960 0.006 0.000 0.267 97 G C 0.741 175.722 174.900 0.135 0.000 0.975 97 G CA 0.595 45.763 45.100 0.113 0.000 0.644 97 G HN 0.514 nan 8.290 nan 0.000 0.537 98 E N -1.550 118.692 120.200 0.070 0.000 2.299 98 E HA 0.097 4.451 4.350 0.006 0.000 0.193 98 E C 0.621 177.087 176.600 -0.223 0.000 0.998 98 E CA 0.386 56.725 56.400 -0.101 0.000 0.851 98 E CB 0.184 29.767 29.700 -0.195 0.000 0.795 98 E HN 0.689 nan 8.360 nan 0.000 0.492 99 W N -0.084 121.263 121.300 0.078 0.000 2.689 99 W HA 0.405 5.068 4.660 0.005 0.000 0.340 99 W C -0.621 176.031 176.519 0.222 0.000 1.060 99 W CA -0.869 56.535 57.345 0.099 0.000 1.218 99 W CB 1.430 30.878 29.460 -0.020 0.000 1.410 99 W HN -0.172 nan 8.180 nan 0.000 0.528 100 C N 2.977 122.515 119.300 0.398 0.000 2.482 100 C HA 0.461 4.925 4.460 0.006 0.000 0.317 100 C C -0.340 174.538 174.990 -0.186 0.000 1.197 100 C CA -0.583 58.344 59.018 -0.152 0.000 1.432 100 C CB 0.456 27.907 27.740 -0.481 0.000 2.062 100 C HN 0.772 nan 8.230 nan 0.000 0.471 101 E N 3.552 123.377 120.200 -0.625 0.000 2.152 101 E HA 0.597 4.950 4.350 0.006 0.000 0.285 101 E C -0.124 176.143 176.600 -0.555 0.000 1.043 101 E CA -0.024 55.795 56.400 -0.968 0.000 0.839 101 E CB 0.960 29.832 29.700 -1.379 0.000 1.069 101 E HN 0.895 nan 8.360 nan 0.000 0.399 102 A N 4.396 126.972 122.820 -0.407 0.000 2.346 102 A HA 0.531 4.854 4.320 0.006 0.000 0.313 102 A C -0.932 176.539 177.584 -0.189 0.000 1.140 102 A CA -0.658 51.224 52.037 -0.258 0.000 0.826 102 A CB 1.729 20.623 19.000 -0.177 0.000 1.332 102 A HN 0.670 nan 8.150 nan 0.000 0.457 103 Q N -0.140 119.588 119.800 -0.121 0.000 2.285 103 Q HA 0.587 4.930 4.340 0.006 0.000 0.269 103 Q C -0.710 175.268 176.000 -0.036 0.000 1.030 103 Q CA -0.413 55.342 55.803 -0.080 0.000 0.788 103 Q CB 2.127 30.819 28.738 -0.077 0.000 1.266 103 Q HN 1.012 nan 8.270 nan 0.000 0.438 104 T N -1.182 113.360 114.554 -0.020 0.000 2.716 104 T HA 0.423 4.776 4.350 0.006 0.000 0.286 104 T C 0.565 175.265 174.700 0.001 0.000 1.052 104 T CA -0.754 61.347 62.100 0.001 0.000 1.024 104 T CB 1.075 69.953 68.868 0.017 0.000 1.349 104 T HN 0.517 nan 8.240 nan 0.000 0.525 105 K N 0.276 120.681 120.400 0.009 0.000 2.209 105 K HA -0.028 4.296 4.320 0.006 0.000 0.204 105 K C 1.850 178.453 176.600 0.005 0.000 1.048 105 K CA 1.538 57.829 56.287 0.006 0.000 0.940 105 K CB -0.340 32.166 32.500 0.010 0.000 0.729 105 K HN 0.538 nan 8.250 nan 0.000 0.451 106 N N -0.402 118.304 118.700 0.010 0.000 2.409 106 N HA -0.013 4.731 4.740 0.006 0.000 0.179 106 N C 0.618 176.130 175.510 0.003 0.000 1.032 106 N CA 0.400 53.456 53.050 0.010 0.000 0.898 106 N CB 0.569 39.068 38.487 0.019 0.000 0.971 106 N HN 0.213 nan 8.380 nan 0.000 0.441 107 G N -0.191 108.607 108.800 -0.004 0.000 2.368 107 G HA2 0.033 3.996 3.960 0.006 0.000 0.269 107 G HA3 0.033 3.996 3.960 0.006 0.000 0.269 107 G C -2.129 172.751 174.900 -0.034 0.000 1.291 107 G CA -0.783 44.308 45.100 -0.015 0.000 0.903 107 G HN 0.064 nan 8.290 nan 0.000 0.483 108 Q N -0.433 119.336 119.800 -0.051 0.000 2.359 108 Q HA 0.641 4.985 4.340 0.006 0.000 0.274 108 Q C -0.228 175.700 176.000 -0.120 0.000 1.074 108 Q CA -0.075 55.669 55.803 -0.099 0.000 0.810 108 Q CB 2.022 30.694 28.738 -0.110 0.000 1.342 108 Q HN 2.130 nan 8.270 nan 0.000 0.427 109 G N 1.534 110.210 108.800 -0.205 0.000 2.317 109 G HA2 0.216 4.180 3.960 0.006 0.000 0.293 109 G HA3 0.216 4.180 3.960 0.006 0.000 0.293 109 G C -2.257 172.452 174.900 -0.319 0.000 1.287 109 G CA -1.013 43.950 45.100 -0.228 0.000 0.850 109 G HN 0.525 nan 8.290 nan 0.000 0.515 110 W N 0.385 121.673 121.300 -0.020 0.000 2.316 110 W HA 0.580 5.243 4.660 0.004 0.000 0.321 110 W C 0.587 177.198 176.519 0.153 0.000 1.203 110 W CA -0.149 57.204 57.345 0.013 0.000 1.214 110 W CB 1.631 31.001 29.460 -0.151 0.000 1.169 110 W HN 0.583 nan 8.180 nan 0.000 0.561 111 V N 0.645 120.772 119.914 0.355 0.000 3.078 111 V HA 0.702 4.826 4.120 0.006 0.000 0.311 111 V C -2.841 173.180 176.094 -0.122 0.000 1.138 111 V CA -3.639 58.655 62.300 -0.010 0.000 1.007 111 V CB 1.844 33.611 31.823 -0.093 0.000 1.045 111 V HN 0.279 nan 8.190 nan 0.000 0.432 112 P HA 0.324 nan 4.420 nan 0.000 0.271 112 P C 0.721 177.863 177.300 -0.265 0.000 1.220 112 P CA 0.184 62.838 63.100 -0.743 0.000 0.768 112 P CB 1.159 32.220 31.700 -1.065 0.000 0.848 113 S N 2.267 117.877 115.700 -0.151 0.000 2.383 113 S HA -0.166 4.307 4.470 0.006 0.000 0.229 113 S C 1.331 175.987 174.600 0.094 0.000 1.030 113 S CA 1.705 59.931 58.200 0.044 0.000 1.002 113 S CB -0.822 62.482 63.200 0.173 0.000 0.829 113 S HN 0.676 nan 8.310 nan 0.000 0.467 114 N N -0.146 118.612 118.700 0.097 0.000 2.362 114 N HA 0.009 4.752 4.740 0.006 0.000 0.204 114 N C 0.168 175.857 175.510 0.298 0.000 1.166 114 N CA 0.174 53.324 53.050 0.167 0.000 0.831 114 N CB -0.492 38.070 38.487 0.125 0.000 1.008 114 N HN 0.311 nan 8.380 nan 0.000 0.472 115 Y N 0.761 121.089 120.300 0.046 0.000 2.458 115 Y HA 0.406 4.960 4.550 0.005 0.000 0.256 115 Y C 0.779 176.686 175.900 0.011 0.000 1.159 115 Y CA -0.879 57.295 58.100 0.122 0.000 1.261 115 Y CB 0.244 38.743 38.460 0.065 0.000 1.119 115 Y HN 0.181 nan 8.280 nan 0.000 0.524 116 I N -3.847 116.811 120.570 0.148 0.000 3.145 116 I HA 0.783 4.957 4.170 0.006 0.000 0.313 116 I C -0.625 175.605 176.117 0.189 0.000 1.122 116 I CA -0.863 60.517 61.300 0.133 0.000 0.987 116 I CB 2.616 40.696 38.000 0.133 0.000 1.236 116 I HN -0.308 nan 8.210 nan 0.000 0.453 117 T N 2.605 117.304 114.554 0.242 0.000 2.923 117 T HA 0.561 4.914 4.350 0.006 0.000 0.311 117 T C -2.946 171.804 174.700 0.084 0.000 1.183 117 T CA -1.393 60.820 62.100 0.188 0.000 1.020 117 T CB 2.208 71.095 68.868 0.032 0.000 1.165 117 T HN 0.643 nan 8.240 nan 0.000 0.482 118 P HA 0.379 nan 4.420 nan 0.000 0.274 118 P C -1.063 176.009 177.300 -0.381 0.000 1.231 118 P CA -0.315 62.329 63.100 -0.760 0.000 0.790 118 P CB 0.844 32.132 31.700 -0.686 0.000 0.951 119 V N 3.018 122.704 119.914 -0.380 0.000 2.495 119 V HA 0.356 4.480 4.120 0.006 0.000 0.298 119 V C 0.323 176.316 176.094 -0.168 0.000 1.031 119 V CA -0.417 61.767 62.300 -0.195 0.000 0.871 119 V CB 0.639 32.388 31.823 -0.122 0.000 0.988 119 V HN 0.790 nan 8.190 nan 0.000 0.432 120 N N 2.817 121.447 118.700 -0.115 0.000 2.744 120 N HA -0.153 4.591 4.740 0.006 0.000 0.263 120 N C -0.612 174.843 175.510 -0.091 0.000 1.150 120 N CA 0.981 53.980 53.050 -0.086 0.000 0.668 120 N CB -0.659 37.785 38.487 -0.070 0.000 0.908 120 N HN 0.879 nan 8.380 nan 0.000 0.562 121 S N 0.000 115.650 115.700 -0.083 0.000 2.498 121 S HA 0.000 4.474 4.470 0.006 0.000 0.327 121 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 121 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517