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 1shf_1_A DATA FIRST_RESID 84 DATA SEQUENCE VTLFVALYDY EARTEDDLSF HKGEKFQILN SSEGDWWEAR SLTTGETGYI DATA SEQUENCE PSNYVAPVD 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 84 V HA 0.000 nan 4.120 nan 0.000 0.244 84 V C 0.000 176.119 176.094 0.042 0.000 1.182 84 V CA 0.000 62.321 62.300 0.034 0.000 1.235 84 V CB 0.000 31.839 31.823 0.027 0.000 1.184 85 T N 5.379 119.985 114.554 0.087 0.000 2.876 85 T HA 0.708 5.059 4.350 0.000 0.000 0.289 85 T C -0.284 174.453 174.700 0.061 0.000 1.014 85 T CA -0.491 61.622 62.100 0.021 0.000 0.986 85 T CB 1.510 70.359 68.868 -0.032 0.000 1.021 85 T HN 0.447 nan 8.240 nan 0.000 0.458 86 L N 2.372 123.584 121.223 -0.018 0.000 2.453 86 L HA 0.543 4.884 4.340 0.000 0.000 0.261 86 L C -0.638 176.206 176.870 -0.043 0.000 1.179 86 L CA -0.421 54.459 54.840 0.067 0.000 0.813 86 L CB 0.382 42.455 42.059 0.022 0.000 1.110 86 L HN 0.524 nan 8.230 nan 0.000 0.466 87 F N 0.358 120.385 119.950 0.129 0.000 2.579 87 F HA 0.635 5.162 4.527 0.000 0.000 0.324 87 F C -0.090 175.806 175.800 0.160 0.000 1.058 87 F CA -0.648 57.441 58.000 0.149 0.000 0.944 87 F CB 2.086 41.207 39.000 0.201 0.000 1.245 87 F HN 0.001 nan 8.300 nan 0.000 0.477 88 V N 1.916 121.980 119.914 0.249 0.000 2.709 88 V HA 0.838 4.959 4.120 0.000 0.000 0.308 88 V C -0.804 175.404 176.094 0.189 0.000 1.062 88 V CA -0.816 61.584 62.300 0.167 0.000 0.901 88 V CB 1.610 33.465 31.823 0.053 0.000 1.003 88 V HN 0.960 nan 8.190 nan 0.000 0.425 89 A N 5.809 128.751 122.820 0.203 0.000 2.488 89 A HA 0.454 4.774 4.320 0.000 0.000 0.249 89 A C 0.724 178.418 177.584 0.183 0.000 1.083 89 A CA 0.008 52.191 52.037 0.243 0.000 0.768 89 A CB 0.208 19.444 19.000 0.394 0.000 1.017 89 A HN 1.023 nan 8.150 nan 0.000 0.496 90 L N 1.261 122.585 121.223 0.168 0.000 2.307 90 L HA 0.137 4.477 4.340 0.000 0.000 0.211 90 L C -0.188 176.480 176.870 -0.338 0.000 1.099 90 L CA 0.763 55.562 54.840 -0.068 0.000 0.816 90 L CB -0.277 41.755 42.059 -0.045 0.000 0.952 90 L HN 0.747 nan 8.230 nan 0.000 0.455 91 Y N -1.780 118.656 120.300 0.225 0.000 2.625 91 Y HA 0.295 4.846 4.550 0.000 0.000 0.338 91 Y C -0.432 175.696 175.900 0.379 0.000 1.123 91 Y CA -1.637 56.592 58.100 0.215 0.000 1.046 91 Y CB 0.940 39.434 38.460 0.058 0.000 1.299 91 Y HN -0.227 nan 8.280 nan 0.000 0.464 92 D N 0.463 121.135 120.400 0.452 0.000 2.368 92 D HA 0.185 4.825 4.640 0.000 0.000 0.240 92 D C -1.404 174.999 176.300 0.172 0.000 1.169 92 D CA 0.789 54.968 54.000 0.297 0.000 0.906 92 D CB 0.438 41.390 40.800 0.253 0.000 1.187 92 D HN 0.428 nan 8.370 nan 0.000 0.435 93 Y N -0.078 119.980 120.300 -0.403 0.000 2.442 93 Y HA 0.228 4.779 4.550 0.000 0.000 0.330 93 Y C -1.487 174.128 175.900 -0.475 0.000 1.100 93 Y CA -0.783 56.986 58.100 -0.551 0.000 1.034 93 Y CB 1.400 39.132 38.460 -1.213 0.000 1.285 93 Y HN 0.320 nan 8.280 nan 0.000 0.440 94 E N 5.125 124.751 120.200 -0.957 0.000 2.145 94 E HA 0.708 5.059 4.350 0.000 0.000 0.270 94 E C -0.848 175.262 176.600 -0.817 0.000 0.906 94 E CA -0.822 55.188 56.400 -0.650 0.000 0.761 94 E CB 1.290 30.777 29.700 -0.355 0.000 1.116 94 E HN 0.883 nan 8.360 nan 0.000 0.408 95 A N 3.976 126.557 122.820 -0.400 0.000 2.466 95 A HA 0.061 4.381 4.320 0.000 0.000 0.238 95 A C 0.962 178.473 177.584 -0.120 0.000 1.074 95 A CA 0.150 52.112 52.037 -0.125 0.000 0.774 95 A CB 0.614 19.656 19.000 0.070 0.000 1.015 95 A HN 0.928 nan 8.150 nan 0.000 0.498 96 R N 0.174 120.651 120.500 -0.038 0.000 2.105 96 R HA 0.063 4.403 4.340 0.000 0.000 0.214 96 R C 1.037 177.315 176.300 -0.035 0.000 1.091 96 R CA 1.768 57.837 56.100 -0.051 0.000 1.007 96 R CB -0.075 30.199 30.300 -0.044 0.000 0.912 96 R HN 0.893 nan 8.270 nan 0.000 0.450 97 T N -2.566 111.977 114.554 -0.019 0.000 2.678 97 T HA 0.155 4.505 4.350 0.000 0.000 0.260 97 T C 0.792 175.500 174.700 0.014 0.000 0.932 97 T CA -0.277 61.814 62.100 -0.015 0.000 1.043 97 T CB 1.055 69.902 68.868 -0.034 0.000 1.413 97 T HN 0.321 nan 8.240 nan 0.000 0.568 98 E N 0.071 120.281 120.200 0.017 0.000 2.427 98 E HA -0.054 4.296 4.350 0.000 0.000 0.196 98 E C 0.655 177.297 176.600 0.070 0.000 1.028 98 E CA 0.687 57.111 56.400 0.040 0.000 0.864 98 E CB -0.195 29.523 29.700 0.030 0.000 0.813 98 E HN 0.510 nan 8.360 nan 0.000 0.514 99 D N 2.179 122.619 120.400 0.067 0.000 2.183 99 D HA -0.072 4.569 4.640 0.000 0.000 0.205 99 D C 0.474 176.908 176.300 0.224 0.000 0.962 99 D CA 0.949 55.030 54.000 0.134 0.000 0.849 99 D CB -0.215 40.627 40.800 0.071 0.000 0.978 99 D HN 0.394 nan 8.370 nan 0.000 0.488 100 D N 0.628 121.132 120.400 0.174 0.000 2.411 100 D HA 0.260 4.901 4.640 0.000 0.000 0.251 100 D C -0.104 176.372 176.300 0.294 0.000 1.201 100 D CA -0.610 53.569 54.000 0.298 0.000 0.996 100 D CB 1.346 42.357 40.800 0.351 0.000 1.101 100 D HN -0.097 nan 8.370 nan 0.000 0.504 101 L N -0.069 121.378 121.223 0.374 0.000 2.356 101 L HA 0.373 4.714 4.340 0.000 0.000 0.277 101 L C -0.618 176.508 176.870 0.428 0.000 0.996 101 L CA -0.400 54.646 54.840 0.342 0.000 0.822 101 L CB 1.802 44.057 42.059 0.328 0.000 1.256 101 L HN 0.347 nan 8.230 nan 0.000 0.413 102 S N 4.325 120.168 115.700 0.239 0.000 2.584 102 S HA 0.781 5.251 4.470 0.000 0.000 0.273 102 S C -0.770 173.908 174.600 0.130 0.000 1.311 102 S CA -0.109 58.125 58.200 0.056 0.000 1.034 102 S CB 0.387 63.553 63.200 -0.056 0.000 0.939 102 S HN 0.477 nan 8.310 nan 0.000 0.513 103 F N -0.670 119.325 119.950 0.074 0.000 2.741 103 F HA 0.571 5.099 4.527 0.000 0.000 0.313 103 F C -0.728 175.021 175.800 -0.085 0.000 1.153 103 F CA -1.213 56.812 58.000 0.041 0.000 0.931 103 F CB 0.907 40.148 39.000 0.402 0.000 1.335 103 F HN 0.422 nan 8.300 nan 0.000 0.460 104 H N 0.099 119.447 119.070 0.464 0.000 2.616 104 H HA 0.374 4.931 4.556 0.000 0.000 0.353 104 H C -0.817 174.728 175.328 0.362 0.000 1.170 104 H CA -1.067 55.168 56.048 0.312 0.000 1.212 104 H CB 2.218 32.084 29.762 0.173 0.000 1.653 104 H HN 0.728 nan 8.280 nan 0.000 0.537 105 K N 0.201 120.846 120.400 0.407 0.000 2.485 105 K HA 0.046 4.366 4.320 0.000 0.000 0.277 105 K C 0.878 177.585 176.600 0.179 0.000 0.990 105 K CA 1.205 57.649 56.287 0.261 0.000 0.994 105 K CB 0.043 32.618 32.500 0.125 0.000 0.906 105 K HN 0.930 nan 8.250 nan 0.000 0.488 106 G N 2.339 111.211 108.800 0.121 0.000 2.267 106 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 106 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 106 G C 0.080 174.998 174.900 0.029 0.000 0.998 106 G CA 0.516 45.650 45.100 0.057 0.000 0.620 106 G HN 0.756 nan 8.290 nan 0.000 0.529 107 E N 1.115 121.345 120.200 0.049 0.000 2.442 107 E HA 0.417 4.767 4.350 0.000 0.000 0.262 107 E C 0.375 176.762 176.600 -0.355 0.000 1.004 107 E CA 0.265 56.582 56.400 -0.139 0.000 0.928 107 E CB 0.258 29.904 29.700 -0.091 0.000 0.937 107 E HN 0.406 nan 8.360 nan 0.000 0.446 108 K N 2.950 123.067 120.400 -0.471 0.000 2.203 108 K HA 0.446 4.767 4.320 0.000 0.000 0.251 108 K C -1.173 175.063 176.600 -0.607 0.000 0.944 108 K CA -0.660 55.416 56.287 -0.352 0.000 0.829 108 K CB 1.144 33.563 32.500 -0.136 0.000 1.125 108 K HN 0.320 nan 8.250 nan 0.000 0.430 109 F N 0.517 120.495 119.950 0.045 0.000 2.588 109 F HA 0.304 4.831 4.527 0.000 0.000 0.314 109 F C -0.092 175.763 175.800 0.091 0.000 1.069 109 F CA -0.825 57.201 58.000 0.043 0.000 0.931 109 F CB 2.204 41.213 39.000 0.016 0.000 1.260 109 F HN 0.314 nan 8.300 nan 0.000 0.465 110 Q N 2.401 122.355 119.800 0.256 0.000 2.293 110 Q HA 0.484 4.824 4.340 0.000 0.000 0.261 110 Q C -1.150 174.939 176.000 0.148 0.000 0.960 110 Q CA -0.826 55.088 55.803 0.185 0.000 0.882 110 Q CB 1.203 30.001 28.738 0.100 0.000 1.275 110 Q HN 0.433 nan 8.270 nan 0.000 0.445 111 I N 5.906 126.536 120.570 0.100 0.000 2.416 111 I HA -0.014 4.157 4.170 0.000 0.000 0.288 111 I C 0.982 177.052 176.117 -0.078 0.000 1.051 111 I CA 0.387 61.662 61.300 -0.041 0.000 1.375 111 I CB 0.663 38.536 38.000 -0.212 0.000 1.407 111 I HN 0.848 nan 8.210 nan 0.000 0.516 112 L N 4.646 125.817 121.223 -0.087 0.000 2.145 112 L HA 0.114 4.454 4.340 0.000 0.000 0.201 112 L C 0.798 177.596 176.870 -0.121 0.000 1.075 112 L CA 0.795 55.583 54.840 -0.088 0.000 0.773 112 L CB -0.157 41.858 42.059 -0.073 0.000 0.936 112 L HN 0.619 nan 8.230 nan 0.000 0.451 113 N N -0.589 118.021 118.700 -0.149 0.000 2.519 113 N HA 0.091 4.831 4.740 0.000 0.000 0.291 113 N C -0.211 175.159 175.510 -0.233 0.000 1.107 113 N CA 0.081 53.041 53.050 -0.150 0.000 0.904 113 N CB 1.791 40.248 38.487 -0.050 0.000 1.500 113 N HN -0.016 nan 8.380 nan 0.000 0.510 114 S N 0.605 116.045 115.700 -0.434 0.000 2.578 114 S HA 0.066 4.536 4.470 0.000 0.000 0.231 114 S C 0.909 175.292 174.600 -0.361 0.000 0.994 114 S CA 0.192 57.891 58.200 -0.835 0.000 0.956 114 S CB -0.245 62.044 63.200 -1.518 0.000 0.870 114 S HN 0.442 nan 8.310 nan 0.000 0.494 115 S N 0.361 115.977 115.700 -0.140 0.000 2.559 115 S HA 0.252 4.722 4.470 0.000 0.000 0.226 115 S C 1.023 175.645 174.600 0.037 0.000 1.000 115 S CA -0.079 58.096 58.200 -0.042 0.000 0.948 115 S CB -0.115 63.052 63.200 -0.055 0.000 0.870 115 S HN 0.520 nan 8.310 nan 0.000 0.497 116 E N 1.201 121.449 120.200 0.081 0.000 2.479 116 E HA 0.423 4.774 4.350 0.000 0.000 0.193 116 E C 0.778 177.462 176.600 0.141 0.000 1.049 116 E CA 0.407 56.871 56.400 0.107 0.000 0.870 116 E CB -0.027 29.753 29.700 0.134 0.000 0.944 116 E HN 0.695 nan 8.360 nan 0.000 0.492 117 G N 0.129 109.044 108.800 0.192 0.000 2.340 117 G HA2 -0.136 3.825 3.960 0.000 0.000 0.282 117 G HA3 -0.136 3.825 3.960 0.000 0.000 0.282 117 G C -0.684 174.387 174.900 0.284 0.000 1.312 117 G CA -0.155 45.066 45.100 0.202 0.000 0.942 117 G HN 0.083 nan 8.290 nan 0.000 0.495 118 D N -0.579 119.940 120.400 0.198 0.000 2.349 118 D HA 0.116 4.756 4.640 0.000 0.000 0.215 118 D C -0.048 176.130 176.300 -0.204 0.000 1.016 118 D CA 0.527 54.529 54.000 0.004 0.000 0.870 118 D CB 0.190 40.916 40.800 -0.123 0.000 0.917 118 D HN 0.263 nan 8.370 nan 0.000 0.524 119 W N 0.863 122.145 121.300 -0.030 0.000 2.335 119 W HA 0.250 4.910 4.660 0.000 0.000 0.307 119 W C -0.089 176.626 176.519 0.327 0.000 1.117 119 W CA -0.881 56.461 57.345 -0.005 0.000 1.228 119 W CB 0.643 30.085 29.460 -0.030 0.000 1.240 119 W HN -0.184 nan 8.180 nan 0.000 0.468 120 W N 2.263 123.674 121.300 0.185 0.000 2.520 120 W HA 0.328 4.988 4.660 0.000 0.000 0.323 120 W C -0.090 176.394 176.519 -0.059 0.000 1.062 120 W CA -2.119 55.248 57.345 0.036 0.000 1.215 120 W CB 0.752 30.097 29.460 -0.191 0.000 1.340 120 W HN 0.283 nan 8.180 nan 0.000 0.516 121 E N 1.727 121.919 120.200 -0.014 0.000 2.223 121 E HA 0.522 4.872 4.350 0.000 0.000 0.282 121 E C -0.622 175.878 176.600 -0.167 0.000 1.046 121 E CA 0.092 56.273 56.400 -0.365 0.000 0.857 121 E CB 0.508 29.964 29.700 -0.405 0.000 1.055 121 E HN 0.433 nan 8.360 nan 0.000 0.409 122 A N 4.779 127.515 122.820 -0.141 0.000 2.556 122 A HA 0.618 4.938 4.320 0.000 0.000 0.294 122 A C -1.124 176.503 177.584 0.072 0.000 1.091 122 A CA -0.824 51.190 52.037 -0.037 0.000 0.704 122 A CB 1.603 20.514 19.000 -0.147 0.000 1.300 122 A HN 0.644 nan 8.150 nan 0.000 0.406 123 R N 1.116 121.715 120.500 0.166 0.000 2.387 123 R HA 0.492 4.832 4.340 0.000 0.000 0.314 123 R C -0.348 176.118 176.300 0.277 0.000 0.958 123 R CA -0.144 56.062 56.100 0.176 0.000 0.846 123 R CB 1.351 31.706 30.300 0.092 0.000 1.147 123 R HN 0.777 nan 8.270 nan 0.000 0.447 124 S N 4.123 119.968 115.700 0.241 0.000 2.516 124 S HA 0.087 4.557 4.470 0.000 0.000 0.282 124 S C 1.510 176.069 174.600 -0.069 0.000 1.286 124 S CA -0.458 57.729 58.200 -0.022 0.000 1.066 124 S CB 0.487 63.694 63.200 0.012 0.000 0.884 124 S HN 0.674 nan 8.310 nan 0.000 0.491 125 L N 4.381 125.498 121.223 -0.176 0.000 2.395 125 L HA -0.024 4.316 4.340 0.000 0.000 0.218 125 L C 2.223 179.041 176.870 -0.086 0.000 1.130 125 L CA 0.778 55.557 54.840 -0.102 0.000 0.826 125 L CB -0.772 41.226 42.059 -0.101 0.000 0.941 125 L HN 0.673 nan 8.230 nan 0.000 0.451 126 T N -1.373 113.115 114.554 -0.110 0.000 2.894 126 T HA -0.087 4.263 4.350 0.000 0.000 0.258 126 T C 1.735 176.432 174.700 -0.005 0.000 1.043 126 T CA 1.841 63.911 62.100 -0.049 0.000 1.141 126 T CB 0.009 68.852 68.868 -0.040 0.000 0.873 126 T HN 0.466 nan 8.240 nan 0.000 0.449 127 T N -2.564 111.996 114.554 0.009 0.000 3.016 127 T HA 0.486 4.836 4.350 0.000 0.000 0.271 127 T C 1.768 176.489 174.700 0.035 0.000 0.968 127 T CA 0.759 62.879 62.100 0.033 0.000 0.891 127 T CB 0.438 69.340 68.868 0.057 0.000 1.149 127 T HN 0.465 nan 8.240 nan 0.000 0.524 128 G N 1.720 110.539 108.800 0.031 0.000 2.205 128 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 128 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 128 G C -0.099 174.834 174.900 0.055 0.000 0.980 128 G CA 0.251 45.373 45.100 0.037 0.000 0.632 128 G HN 0.692 nan 8.290 nan 0.000 0.533 129 E N 0.683 120.927 120.200 0.074 0.000 2.418 129 E HA 0.441 4.791 4.350 0.000 0.000 0.261 129 E C 0.033 176.698 176.600 0.107 0.000 1.070 129 E CA 0.809 57.263 56.400 0.090 0.000 0.931 129 E CB 0.478 30.244 29.700 0.111 0.000 0.954 129 E HN 0.182 nan 8.360 nan 0.000 0.439 130 T N 0.594 115.197 114.554 0.082 0.000 2.876 130 T HA 0.701 5.051 4.350 0.000 0.000 0.289 130 T C -0.263 174.457 174.700 0.033 0.000 1.014 130 T CA -0.456 61.676 62.100 0.053 0.000 0.986 130 T CB 1.825 70.703 68.868 0.017 0.000 1.021 130 T HN 0.686 nan 8.240 nan 0.000 0.458 131 G N 0.877 109.662 108.800 -0.025 0.000 2.313 131 G HA2 0.427 4.387 3.960 0.000 0.000 0.296 131 G HA3 0.427 4.387 3.960 0.000 0.000 0.296 131 G C -2.306 172.524 174.900 -0.117 0.000 1.356 131 G CA -0.855 44.229 45.100 -0.027 0.000 0.833 131 G HN 0.499 nan 8.290 nan 0.000 0.552 132 Y N 0.118 120.499 120.300 0.135 0.000 2.299 132 Y HA 0.662 5.212 4.550 0.001 0.000 0.326 132 Y C 1.184 177.224 175.900 0.234 0.000 1.164 132 Y CA -0.126 58.093 58.100 0.198 0.000 1.234 132 Y CB 1.374 39.975 38.460 0.235 0.000 1.219 132 Y HN 0.602 nan 8.280 nan 0.000 0.497 133 I N 1.205 121.903 120.570 0.213 0.000 2.828 133 I HA 0.624 4.794 4.170 0.000 0.000 0.302 133 I C -2.973 172.813 176.117 -0.551 0.000 1.101 133 I CA -3.041 58.180 61.300 -0.132 0.000 1.031 133 I CB 2.588 40.291 38.000 -0.496 0.000 1.231 133 I HN 0.254 nan 8.210 nan 0.000 0.427 134 P HA 0.122 nan 4.420 nan 0.000 0.282 134 P C 0.625 177.339 177.300 -0.976 0.000 1.274 134 P CA -0.221 61.904 63.100 -1.624 0.000 0.770 134 P CB 1.346 32.004 31.700 -1.736 0.000 0.867 135 S N 2.538 117.579 115.700 -1.098 0.000 2.474 135 S HA -0.150 4.320 4.470 0.000 0.000 0.235 135 S C 1.217 175.406 174.600 -0.684 0.000 0.997 135 S CA 0.677 58.127 58.200 -1.251 0.000 0.949 135 S CB -0.977 60.878 63.200 -2.242 0.000 0.766 135 S HN 0.492 nan 8.310 nan 0.000 0.517 136 N N -0.030 118.416 118.700 -0.423 0.000 2.398 136 N HA -0.020 4.720 4.740 0.000 0.000 0.188 136 N C 0.381 175.880 175.510 -0.019 0.000 1.122 136 N CA 0.213 53.155 53.050 -0.181 0.000 0.866 136 N CB -0.678 37.741 38.487 -0.112 0.000 0.970 136 N HN 0.469 nan 8.380 nan 0.000 0.462 137 Y N 0.796 120.954 120.300 -0.238 0.000 2.457 137 Y HA 0.234 4.784 4.550 0.000 0.000 0.263 137 Y C 0.929 176.844 175.900 0.025 0.000 1.164 137 Y CA -0.620 57.470 58.100 -0.016 0.000 1.274 137 Y CB 0.413 38.919 38.460 0.077 0.000 1.097 137 Y HN 0.012 nan 8.280 nan 0.000 0.523 138 V N -2.432 117.509 119.914 0.045 0.000 3.001 138 V HA 1.013 5.133 4.120 0.000 0.000 0.314 138 V C -0.583 175.629 176.094 0.196 0.000 1.099 138 V CA -1.254 61.111 62.300 0.108 0.000 0.989 138 V CB 1.484 33.340 31.823 0.055 0.000 1.040 138 V HN -0.081 nan 8.190 nan 0.000 0.434 139 A N 3.226 126.192 122.820 0.244 0.000 2.469 139 A HA 1.037 5.357 4.320 0.000 0.000 0.299 139 A C -3.096 174.489 177.584 0.002 0.000 1.098 139 A CA -2.043 50.105 52.037 0.185 0.000 0.737 139 A CB 1.924 20.964 19.000 0.066 0.000 1.312 139 A HN 0.761 nan 8.150 nan 0.000 0.414 140 P HA 0.240 nan 4.420 nan 0.000 0.271 140 P C -0.205 176.900 177.300 -0.325 0.000 1.216 140 P CA 0.026 62.720 63.100 -0.677 0.000 0.771 140 P CB 0.631 32.023 31.700 -0.514 0.000 0.864 141 V N 4.616 124.347 119.914 -0.305 0.000 2.655 141 V HA 0.147 4.268 4.120 0.000 0.000 0.300 141 V C 0.380 176.402 176.094 -0.120 0.000 1.044 141 V CA 1.176 63.386 62.300 -0.151 0.000 1.095 141 V CB -0.427 31.325 31.823 -0.118 0.000 0.952 141 V HN 0.779 nan 8.190 nan 0.000 0.485 142 D N 0.000 120.352 120.400 -0.079 0.000 0.000 142 D HA 0.000 4.640 4.640 0.000 0.000 0.000 142 D CA 0.000 53.964 54.000 -0.060 0.000 0.000 142 D CB 0.000 40.764 40.800 -0.060 0.000 0.000 142 D HN 0.000 nan 8.370 nan 0.000 0.000