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_A 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 0.000 175.667 175.510 0.261 0.000 1.280 64 N CA 0.000 53.171 53.050 0.202 0.000 0.885 64 N CB 0.000 38.663 38.487 0.294 0.000 1.341 65 L N 1.788 123.043 121.223 0.053 0.000 2.289 65 L HA 0.762 5.131 4.340 0.048 0.000 0.285 65 L C -1.202 175.618 176.870 -0.084 0.000 1.049 65 L CA 0.035 54.915 54.840 0.068 0.000 0.804 65 L CB 0.208 42.262 42.059 -0.008 0.000 1.195 65 L HN 0.156 nan 8.230 nan 0.000 0.428 66 F N 3.532 123.479 119.950 -0.005 0.000 2.640 66 F HA 0.754 5.308 4.527 0.046 0.000 0.324 66 F C -0.339 175.458 175.800 -0.006 0.000 1.077 66 F CA -0.760 57.240 58.000 -0.001 0.000 0.965 66 F CB 2.036 41.040 39.000 0.006 0.000 1.351 66 F HN 0.235 nan 8.300 nan 0.000 0.487 67 V N 0.884 120.907 119.914 0.180 0.000 2.841 67 V HA 0.830 4.979 4.120 0.048 0.000 0.310 67 V C -0.992 175.152 176.094 0.083 0.000 1.090 67 V CA -0.901 61.453 62.300 0.091 0.000 0.930 67 V CB 1.781 33.619 31.823 0.024 0.000 1.014 67 V HN 0.982 nan 8.190 nan 0.000 0.425 68 A N 5.606 128.465 122.820 0.064 0.000 2.450 68 A HA 0.483 4.832 4.320 0.048 0.000 0.255 68 A C 0.690 178.245 177.584 -0.048 0.000 1.096 68 A CA -0.012 52.059 52.037 0.056 0.000 0.778 68 A CB 0.279 19.339 19.000 0.099 0.000 1.031 68 A HN 0.986 nan 8.150 nan 0.000 0.494 69 L N 1.256 122.374 121.223 -0.174 0.000 2.249 69 L HA 0.120 4.488 4.340 0.048 0.000 0.207 69 L C -0.207 176.252 176.870 -0.686 0.000 1.090 69 L CA 0.790 55.305 54.840 -0.541 0.000 0.802 69 L CB -0.232 41.266 42.059 -0.935 0.000 0.947 69 L HN 0.803 nan 8.230 nan 0.000 0.453 70 Y N -2.400 117.889 120.300 -0.018 0.000 2.644 70 Y HA 0.366 4.938 4.550 0.038 0.000 0.338 70 Y C -0.584 175.415 175.900 0.165 0.000 1.119 70 Y CA -1.850 56.242 58.100 -0.014 0.000 1.060 70 Y CB 0.443 38.761 38.460 -0.237 0.000 1.294 70 Y HN -0.251 nan 8.280 nan 0.000 0.472 71 D N 1.027 121.640 120.400 0.355 0.000 2.341 71 D HA 0.305 4.973 4.640 0.048 0.000 0.245 71 D C -1.302 175.295 176.300 0.496 0.000 1.106 71 D CA 0.495 54.689 54.000 0.322 0.000 0.905 71 D CB 0.833 41.755 40.800 0.202 0.000 1.202 71 D HN 0.417 nan 8.370 nan 0.000 0.426 72 F N 1.548 121.648 119.950 0.251 0.000 2.588 72 F HA 0.359 4.909 4.527 0.039 0.000 0.318 72 F C -1.672 174.200 175.800 0.120 0.000 1.155 72 F CA -0.730 57.391 58.000 0.201 0.000 0.967 72 F CB 1.113 40.197 39.000 0.139 0.000 1.236 72 F HN 0.060 nan 8.300 nan 0.000 0.455 73 V N 5.778 125.304 119.914 -0.647 0.000 2.435 73 V HA 0.733 4.882 4.120 0.048 0.000 0.290 73 V C 0.465 176.085 176.094 -0.789 0.000 1.030 73 V CA -0.590 61.413 62.300 -0.495 0.000 0.881 73 V CB 1.128 32.803 31.823 -0.247 0.000 0.983 73 V HN 1.043 nan 8.190 nan 0.000 0.445 74 A N 3.943 126.512 122.820 -0.418 0.000 2.498 74 A HA 0.497 4.846 4.320 0.048 0.000 0.239 74 A C 0.744 178.228 177.584 -0.166 0.000 1.068 74 A CA 0.471 52.371 52.037 -0.228 0.000 0.766 74 A CB 0.149 19.134 19.000 -0.026 0.000 1.003 74 A HN 1.434 nan 8.150 nan 0.000 0.497 75 S N 0.899 116.548 115.700 -0.084 0.000 2.598 75 S HA 0.565 5.063 4.470 0.048 0.000 0.209 75 S C 0.364 174.956 174.600 -0.015 0.000 1.029 75 S CA 0.315 58.486 58.200 -0.049 0.000 1.172 75 S CB -0.494 62.675 63.200 -0.051 0.000 1.427 75 S HN 2.722 nan 8.310 nan 0.000 0.418 76 G N 1.400 110.192 108.800 -0.013 0.000 2.685 76 G HA2 0.149 4.137 3.960 0.048 0.000 0.387 76 G HA3 0.149 4.137 3.960 0.048 0.000 0.387 76 G C -0.499 174.376 174.900 -0.042 0.000 1.324 76 G CA -0.125 44.963 45.100 -0.021 0.000 0.878 76 G HN 0.689 nan 8.290 nan 0.000 0.527 77 D N -0.293 120.066 120.400 -0.068 0.000 2.751 77 D HA -0.219 4.449 4.640 0.048 0.000 0.233 77 D C 0.882 177.120 176.300 -0.104 0.000 1.149 77 D CA 1.977 55.898 54.000 -0.132 0.000 0.682 77 D CB -1.394 39.264 40.800 -0.236 0.000 1.068 77 D HN 1.491 nan 8.370 nan 0.000 0.429 78 N N -1.002 117.695 118.700 -0.006 0.000 2.735 78 N HA -0.261 4.508 4.740 0.048 0.000 0.248 78 N C -0.349 175.258 175.510 0.163 0.000 1.083 78 N CA 0.992 54.095 53.050 0.088 0.000 0.703 78 N CB -0.702 37.878 38.487 0.156 0.000 1.005 78 N HN 0.545 nan 8.380 nan 0.000 0.550 79 T N -1.371 113.250 114.554 0.110 0.000 2.874 79 T HA 0.580 4.959 4.350 0.048 0.000 0.281 79 T C 0.031 174.860 174.700 0.215 0.000 0.994 79 T CA -0.830 61.400 62.100 0.215 0.000 1.015 79 T CB 2.432 71.479 68.868 0.298 0.000 1.028 79 T HN 0.242 nan 8.240 nan 0.000 0.523 80 L N 1.060 122.464 121.223 0.301 0.000 2.362 80 L HA 0.601 4.970 4.340 0.048 0.000 0.275 80 L C -0.251 176.797 176.870 0.297 0.000 0.998 80 L CA -0.369 54.597 54.840 0.210 0.000 0.820 80 L CB 2.239 44.374 42.059 0.126 0.000 1.270 80 L HN 0.832 nan 8.230 nan 0.000 0.415 81 S N 5.642 121.440 115.700 0.164 0.000 2.528 81 S HA 0.658 5.157 4.470 0.048 0.000 0.277 81 S C -0.232 174.477 174.600 0.181 0.000 1.297 81 S CA -0.311 57.975 58.200 0.143 0.000 1.052 81 S CB 0.076 63.299 63.200 0.038 0.000 0.917 81 S HN 0.566 nan 8.310 nan 0.000 0.492 82 I N -0.139 120.580 120.570 0.247 0.000 2.730 82 I HA 0.668 4.867 4.170 0.048 0.000 0.298 82 I C -0.706 175.527 176.117 0.193 0.000 1.089 82 I CA -0.772 60.651 61.300 0.205 0.000 1.041 82 I CB 2.442 40.577 38.000 0.225 0.000 1.235 82 I HN 0.313 nan 8.210 nan 0.000 0.423 83 T N 2.714 117.350 114.554 0.137 0.000 2.855 83 T HA 0.305 4.684 4.350 0.048 0.000 0.281 83 T C -0.230 174.533 174.700 0.105 0.000 1.007 83 T CA -0.745 61.427 62.100 0.119 0.000 1.009 83 T CB 1.634 70.550 68.868 0.080 0.000 0.983 83 T HN 0.645 nan 8.240 nan 0.000 0.455 84 K N 1.026 121.487 120.400 0.100 0.000 2.524 84 K HA 0.189 4.537 4.320 0.048 0.000 0.279 84 K C 1.339 177.959 176.600 0.033 0.000 0.993 84 K CA 1.399 57.719 56.287 0.055 0.000 1.030 84 K CB -0.308 32.216 32.500 0.041 0.000 0.891 84 K HN 0.976 nan 8.250 nan 0.000 0.488 85 G N 2.672 111.480 108.800 0.013 0.000 2.217 85 G HA2 -0.298 3.691 3.960 0.048 0.000 0.246 85 G HA3 -0.298 3.691 3.960 0.048 0.000 0.246 85 G C 0.003 174.917 174.900 0.023 0.000 0.990 85 G CA 0.364 45.470 45.100 0.010 0.000 0.627 85 G HN 0.714 nan 8.290 nan 0.000 0.522 86 E N 1.202 121.426 120.200 0.040 0.000 2.344 86 E HA 0.474 4.853 4.350 0.048 0.000 0.270 86 E C 0.363 176.993 176.600 0.049 0.000 1.021 86 E CA -0.330 56.097 56.400 0.045 0.000 0.887 86 E CB 0.322 30.057 29.700 0.059 0.000 0.997 86 E HN 0.353 nan 8.360 nan 0.000 0.429 87 K N 3.337 123.762 120.400 0.042 0.000 2.185 87 K HA 0.420 4.769 4.320 0.048 0.000 0.271 87 K C -0.752 175.881 176.600 0.055 0.000 1.013 87 K CA -0.365 55.952 56.287 0.049 0.000 0.943 87 K CB 0.656 33.176 32.500 0.033 0.000 0.998 87 K HN 0.396 nan 8.250 nan 0.000 0.468 88 L N -1.634 119.636 121.223 0.078 0.000 2.518 88 L HA 0.580 4.948 4.340 0.048 0.000 0.257 88 L C -1.046 175.872 176.870 0.080 0.000 0.980 88 L CA -1.092 53.782 54.840 0.056 0.000 0.837 88 L CB 1.873 43.952 42.059 0.034 0.000 1.410 88 L HN 0.481 nan 8.230 nan 0.000 0.410 89 R N 1.389 121.903 120.500 0.023 0.000 2.294 89 R HA 0.778 5.146 4.340 0.048 0.000 0.319 89 R C -1.424 174.834 176.300 -0.070 0.000 0.984 89 R CA -0.628 55.487 56.100 0.025 0.000 0.861 89 R CB 1.789 32.090 30.300 0.001 0.000 1.104 89 R HN 0.653 nan 8.270 nan 0.000 0.451 90 V N 7.283 127.141 119.914 -0.094 0.000 2.488 90 V HA 0.094 4.242 4.120 0.048 0.000 0.277 90 V C 0.987 176.932 176.094 -0.247 0.000 1.046 90 V CA -0.078 62.035 62.300 -0.311 0.000 0.986 90 V CB 1.307 32.788 31.823 -0.571 0.000 0.989 90 V HN 0.855 nan 8.190 nan 0.000 0.475 91 L N 4.253 125.287 121.223 -0.315 0.000 2.408 91 L HA 0.543 4.912 4.340 0.048 0.000 0.215 91 L C 1.066 177.782 176.870 -0.256 0.000 1.081 91 L CA 0.799 55.492 54.840 -0.244 0.000 0.840 91 L CB 0.054 41.964 42.059 -0.248 0.000 1.002 91 L HN 0.820 nan 8.230 nan 0.000 0.468 92 G N -1.955 106.598 108.800 -0.413 0.000 2.342 92 G HA2 0.422 4.410 3.960 0.048 0.000 0.297 92 G HA3 0.422 4.410 3.960 0.048 0.000 0.297 92 G C -2.211 172.414 174.900 -0.459 0.000 1.313 92 G CA -0.516 44.406 45.100 -0.298 0.000 0.830 92 G HN -0.217 nan 8.290 nan 0.000 0.506 93 Y N -0.026 120.335 120.300 0.101 0.000 2.638 93 Y HA 0.559 5.139 4.550 0.051 0.000 0.339 93 Y C 0.504 176.609 175.900 0.343 0.000 1.084 93 Y CA -1.007 57.230 58.100 0.228 0.000 1.068 93 Y CB 1.930 40.454 38.460 0.107 0.000 1.294 93 Y HN 0.794 nan 8.280 nan 0.000 0.480 94 N N 0.243 119.244 118.700 0.502 0.000 2.418 94 N HA 0.002 4.770 4.740 0.048 0.000 0.283 94 N C 1.035 176.642 175.510 0.161 0.000 1.267 94 N CA -0.003 53.205 53.050 0.263 0.000 0.975 94 N CB -0.169 38.367 38.487 0.082 0.000 1.167 94 N HN 0.952 nan 8.380 nan 0.000 0.581 95 H N -0.419 118.717 119.070 0.111 0.000 2.426 95 H HA -0.149 4.436 4.556 0.048 0.000 0.298 95 H C 0.137 175.500 175.328 0.059 0.000 1.107 95 H CA 1.874 57.967 56.048 0.076 0.000 1.298 95 H CB -0.447 29.341 29.762 0.044 0.000 1.377 95 H HN 0.824 nan 8.280 nan 0.000 0.519 96 N N -0.598 117.782 118.700 -0.534 0.000 2.282 96 N HA 0.195 4.963 4.740 0.048 0.000 0.240 96 N C 0.879 176.287 175.510 -0.169 0.000 1.182 96 N CA 0.126 52.999 53.050 -0.295 0.000 0.874 96 N CB 0.820 39.105 38.487 -0.336 0.000 1.126 96 N HN 0.370 nan 8.380 nan 0.000 0.516 97 G N 1.426 110.172 108.800 -0.090 0.000 2.200 97 G HA2 -0.358 3.631 3.960 0.048 0.000 0.267 97 G HA3 -0.358 3.631 3.960 0.048 0.000 0.267 97 G C 0.627 175.531 174.900 0.006 0.000 0.993 97 G CA 0.901 45.978 45.100 -0.039 0.000 0.701 97 G HN 0.586 nan 8.290 nan 0.000 0.524 98 E N -1.756 118.408 120.200 -0.059 0.000 2.216 98 E HA 0.060 4.439 4.350 0.048 0.000 0.192 98 E C 0.681 177.125 176.600 -0.260 0.000 0.988 98 E CA 0.481 56.766 56.400 -0.191 0.000 0.834 98 E CB 0.160 29.689 29.700 -0.285 0.000 0.772 98 E HN 0.722 nan 8.360 nan 0.000 0.479 99 W N -0.119 121.216 121.300 0.058 0.000 2.666 99 W HA 0.392 5.073 4.660 0.033 0.000 0.334 99 W C -0.691 176.031 176.519 0.338 0.000 1.051 99 W CA -0.961 56.469 57.345 0.141 0.000 1.224 99 W CB 1.452 30.929 29.460 0.028 0.000 1.405 99 W HN -0.149 nan 8.180 nan 0.000 0.513 100 C N 3.612 123.225 119.300 0.522 0.000 2.408 100 C HA 0.449 4.938 4.460 0.048 0.000 0.321 100 C C -0.200 174.702 174.990 -0.147 0.000 1.245 100 C CA -0.555 58.495 59.018 0.052 0.000 1.523 100 C CB 0.456 28.091 27.740 -0.175 0.000 2.178 100 C HN 0.758 nan 8.230 nan 0.000 0.488 101 E N 3.577 123.381 120.200 -0.660 0.000 2.152 101 E HA 0.595 4.973 4.350 0.048 0.000 0.285 101 E C -0.264 175.984 176.600 -0.587 0.000 1.043 101 E CA -0.050 55.733 56.400 -1.028 0.000 0.839 101 E CB 0.981 29.813 29.700 -1.446 0.000 1.069 101 E HN 0.896 nan 8.360 nan 0.000 0.399 102 A N 4.426 126.994 122.820 -0.420 0.000 2.386 102 A HA 0.455 4.804 4.320 0.048 0.000 0.308 102 A C -1.156 176.314 177.584 -0.190 0.000 1.128 102 A CA -0.714 51.162 52.037 -0.269 0.000 0.789 102 A CB 1.847 20.736 19.000 -0.186 0.000 1.325 102 A HN 0.653 nan 8.150 nan 0.000 0.437 103 Q N 0.534 120.257 119.800 -0.129 0.000 2.321 103 Q HA 0.593 4.961 4.340 0.048 0.000 0.270 103 Q C -0.660 175.316 176.000 -0.040 0.000 1.032 103 Q CA -0.383 55.370 55.803 -0.083 0.000 0.784 103 Q CB 1.768 30.459 28.738 -0.078 0.000 1.264 103 Q HN 0.986 nan 8.270 nan 0.000 0.448 104 T N -0.175 114.367 114.554 -0.021 0.000 2.724 104 T HA 0.433 4.811 4.350 0.048 0.000 0.274 104 T C 0.634 175.335 174.700 0.001 0.000 0.984 104 T CA -0.690 61.411 62.100 0.002 0.000 1.024 104 T CB 1.097 69.977 68.868 0.020 0.000 1.320 104 T HN 0.597 nan 8.240 nan 0.000 0.555 105 K N 0.105 120.510 120.400 0.009 0.000 2.365 105 K HA 0.034 4.382 4.320 0.048 0.000 0.199 105 K C 1.505 178.109 176.600 0.007 0.000 1.045 105 K CA 1.116 57.407 56.287 0.007 0.000 0.962 105 K CB -0.261 32.245 32.500 0.010 0.000 0.759 105 K HN 0.485 nan 8.250 nan 0.000 0.469 106 N N -0.490 118.217 118.700 0.012 0.000 2.424 106 N HA 0.036 4.804 4.740 0.048 0.000 0.178 106 N C 0.379 175.894 175.510 0.007 0.000 1.060 106 N CA 0.561 53.618 53.050 0.013 0.000 0.901 106 N CB 1.063 39.564 38.487 0.023 0.000 0.979 106 N HN 0.227 nan 8.380 nan 0.000 0.451 107 G N -0.802 107.998 108.800 -0.000 0.000 2.356 107 G HA2 0.112 4.100 3.960 0.048 0.000 0.266 107 G HA3 0.112 4.100 3.960 0.048 0.000 0.266 107 G C -1.958 172.924 174.900 -0.029 0.000 1.312 107 G CA -0.814 44.279 45.100 -0.011 0.000 0.922 107 G HN 0.008 nan 8.290 nan 0.000 0.480 108 Q N -0.911 118.863 119.800 -0.043 0.000 2.397 108 Q HA 0.667 5.035 4.340 0.048 0.000 0.275 108 Q C -0.167 175.778 176.000 -0.091 0.000 1.090 108 Q CA -0.344 55.406 55.803 -0.089 0.000 0.809 108 Q CB 2.660 31.332 28.738 -0.109 0.000 1.362 108 Q HN 1.804 nan 8.270 nan 0.000 0.431 109 G N 0.355 109.056 108.800 -0.166 0.000 2.320 109 G HA2 0.224 4.213 3.960 0.048 0.000 0.297 109 G HA3 0.224 4.213 3.960 0.048 0.000 0.297 109 G C -2.284 172.488 174.900 -0.215 0.000 1.344 109 G CA -1.075 43.939 45.100 -0.142 0.000 0.851 109 G HN 0.423 nan 8.290 nan 0.000 0.567 110 W N 0.355 121.630 121.300 -0.042 0.000 2.315 110 W HA 0.566 5.251 4.660 0.041 0.000 0.316 110 W C 0.642 177.211 176.519 0.083 0.000 1.211 110 W CA -0.060 57.268 57.345 -0.029 0.000 1.201 110 W CB 1.627 30.962 29.460 -0.209 0.000 1.184 110 W HN 0.622 nan 8.180 nan 0.000 0.544 111 V N 0.980 121.088 119.914 0.322 0.000 3.078 111 V HA 0.692 4.841 4.120 0.048 0.000 0.311 111 V C -2.850 173.227 176.094 -0.028 0.000 1.138 111 V CA -3.641 58.660 62.300 0.002 0.000 1.007 111 V CB 1.889 33.660 31.823 -0.085 0.000 1.045 111 V HN 0.271 nan 8.190 nan 0.000 0.432 112 P HA 0.327 nan 4.420 nan 0.000 0.271 112 P C 0.660 177.823 177.300 -0.229 0.000 1.216 112 P CA 0.175 62.877 63.100 -0.664 0.000 0.771 112 P CB 1.172 32.258 31.700 -1.023 0.000 0.864 113 S N 2.252 117.873 115.700 -0.132 0.000 2.399 113 S HA -0.139 4.359 4.470 0.048 0.000 0.231 113 S C 1.443 176.087 174.600 0.074 0.000 1.022 113 S CA 1.390 59.604 58.200 0.022 0.000 0.983 113 S CB -0.802 62.451 63.200 0.087 0.000 0.803 113 S HN 0.651 nan 8.310 nan 0.000 0.480 114 N N 0.221 118.968 118.700 0.079 0.000 2.571 114 N HA -0.076 4.692 4.740 0.048 0.000 0.189 114 N C 0.354 176.074 175.510 0.350 0.000 1.154 114 N CA 0.649 53.806 53.050 0.179 0.000 0.907 114 N CB -0.516 38.055 38.487 0.141 0.000 0.977 114 N HN 0.372 nan 8.380 nan 0.000 0.449 115 Y N 0.786 121.126 120.300 0.066 0.000 2.458 115 Y HA 0.415 4.987 4.550 0.037 0.000 0.256 115 Y C 0.815 176.743 175.900 0.046 0.000 1.159 115 Y CA -1.063 57.133 58.100 0.161 0.000 1.261 115 Y CB 0.173 38.702 38.460 0.116 0.000 1.119 115 Y HN 0.117 nan 8.280 nan 0.000 0.524 116 I N -3.578 117.096 120.570 0.174 0.000 3.042 116 I HA 0.790 4.989 4.170 0.048 0.000 0.310 116 I C -0.606 175.638 176.117 0.212 0.000 1.117 116 I CA -0.883 60.511 61.300 0.157 0.000 1.003 116 I CB 2.643 40.727 38.000 0.139 0.000 1.228 116 I HN -0.281 nan 8.210 nan 0.000 0.443 117 T N 3.259 117.964 114.554 0.253 0.000 2.933 117 T HA 0.539 4.917 4.350 0.048 0.000 0.305 117 T C -2.926 171.810 174.700 0.060 0.000 1.092 117 T CA -1.419 60.794 62.100 0.188 0.000 1.008 117 T CB 2.177 71.064 68.868 0.031 0.000 1.102 117 T HN 0.636 nan 8.240 nan 0.000 0.469 118 P HA 0.280 nan 4.420 nan 0.000 0.269 118 P C -0.993 176.081 177.300 -0.377 0.000 1.209 118 P CA -0.239 62.413 63.100 -0.746 0.000 0.776 118 P CB 0.714 32.037 31.700 -0.629 0.000 0.876 119 V N 4.140 123.827 119.914 -0.379 0.000 2.378 119 V HA 0.479 4.628 4.120 0.048 0.000 0.288 119 V C -0.348 175.642 176.094 -0.173 0.000 1.016 119 V CA -0.281 61.900 62.300 -0.197 0.000 0.840 119 V CB 0.484 32.231 31.823 -0.127 0.000 0.994 119 V HN 0.710 nan 8.190 nan 0.000 0.431 120 N N 2.466 121.091 118.700 -0.125 0.000 8.305 120 N HA 0.070 4.839 4.740 0.048 0.000 0.049 120 N C -0.856 174.607 175.510 -0.079 0.000 1.081 120 N CA 0.308 53.303 53.050 -0.092 0.000 1.647 120 N CB 0.110 38.545 38.487 -0.086 0.000 0.938 120 N HN 0.836 nan 8.380 nan 0.000 1.403 121 S N 0.000 115.666 115.700 -0.057 0.000 2.498 121 S HA 0.000 4.499 4.470 0.048 0.000 0.327 121 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 121 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517