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 2qh7_1_A DATA FIRST_RESID 42 DATA SEQUENCE KAMINLHIQK DNPKIVHAFD MEDLGDKAVY CRCWRSKKFP FCDGAHTKHN DATA SEQUENCE EETGDNVGPL IIKKK 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 42 K HA 0.000 nan 4.320 nan 0.000 0.191 42 K C 0.000 176.580 176.600 -0.033 0.000 0.988 42 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 42 K CB 0.000 nan 32.500 nan 0.000 1.064 43 A N 2.159 124.961 122.820 -0.031 0.000 2.401 43 A HA 0.710 5.030 4.320 -0.000 0.000 0.259 43 A C 0.576 178.123 177.584 -0.062 0.000 1.103 43 A CA -0.270 51.745 52.037 -0.038 0.000 0.789 43 A CB -0.382 18.605 19.000 -0.022 0.000 1.035 43 A HN 0.542 nan 8.150 nan 0.000 0.491 44 M N 2.387 121.937 119.600 -0.083 0.000 2.248 44 M HA 0.113 4.593 4.480 -0.000 0.000 0.337 44 M C 0.731 176.947 176.300 -0.140 0.000 1.121 44 M CA 0.415 55.638 55.300 -0.129 0.000 1.155 44 M CB 0.443 32.954 32.600 -0.148 0.000 1.514 44 M HN 0.700 nan 8.290 nan 0.000 0.452 45 I N 0.898 121.346 120.570 -0.204 0.000 2.296 45 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 45 I C 1.018 176.969 176.117 -0.276 0.000 1.087 45 I CA 0.599 61.768 61.300 -0.219 0.000 1.393 45 I CB -0.117 37.720 38.000 -0.273 0.000 1.093 45 I HN 0.683 nan 8.210 nan 0.000 0.421 46 N N 1.416 119.847 118.700 -0.448 0.000 2.408 46 N HA 0.172 4.912 4.740 -0.000 0.000 0.257 46 N C 0.469 175.813 175.510 -0.277 0.000 1.064 46 N CA 0.177 53.001 53.050 -0.376 0.000 0.952 46 N CB 0.920 39.030 38.487 -0.627 0.000 1.093 46 N HN 0.128 nan 8.380 nan 0.000 0.490 47 L N 2.613 123.663 121.223 -0.288 0.000 2.168 47 L HA 0.093 4.433 4.340 -0.000 0.000 0.203 47 L C 0.706 177.323 176.870 -0.421 0.000 1.078 47 L CA 0.799 55.363 54.840 -0.461 0.000 0.780 47 L CB -0.183 41.405 42.059 -0.785 0.000 0.939 47 L HN 0.691 nan 8.230 nan 0.000 0.451 48 H N -1.904 117.158 119.070 -0.015 0.000 3.622 48 H HA 0.353 4.909 4.556 0.000 0.000 0.259 48 H C 0.144 175.477 175.328 0.008 0.000 1.145 48 H CA -0.483 55.565 56.048 0.001 0.000 1.178 48 H CB 1.212 30.985 29.762 0.017 0.000 1.542 48 H HN 0.038 nan 8.280 nan 0.000 0.586 49 I N 2.556 123.185 120.570 0.098 0.000 2.371 49 I HA -0.009 4.161 4.170 -0.000 0.000 0.290 49 I C 0.058 176.223 176.117 0.080 0.000 1.028 49 I CA 0.026 61.377 61.300 0.085 0.000 1.345 49 I CB 0.985 38.990 38.000 0.008 0.000 1.407 49 I HN 0.262 nan 8.210 nan 0.000 0.501 50 Q N 5.007 124.864 119.800 0.095 0.000 2.417 50 Q HA -0.215 4.125 4.340 -0.000 0.000 0.350 50 Q C 0.618 176.647 176.000 0.048 0.000 1.364 50 Q CA 0.272 56.125 55.803 0.084 0.000 1.024 50 Q CB -0.566 28.244 28.738 0.119 0.000 1.235 50 Q HN 0.494 nan 8.270 nan 0.000 0.388 51 K N 0.261 120.682 120.400 0.034 0.000 2.439 51 K HA -0.077 4.243 4.320 -0.000 0.000 0.197 51 K C 0.568 177.170 176.600 0.003 0.000 1.041 51 K CA 0.666 56.957 56.287 0.007 0.000 0.970 51 K CB 0.307 32.813 32.500 0.009 0.000 0.773 51 K HN 0.402 nan 8.250 nan 0.000 0.479 52 D N 0.514 120.923 120.400 0.014 0.000 2.363 52 D HA -0.081 4.559 4.640 -0.000 0.000 0.220 52 D C 0.387 176.690 176.300 0.005 0.000 0.994 52 D CA 0.424 54.429 54.000 0.009 0.000 0.890 52 D CB -0.062 40.747 40.800 0.015 0.000 0.906 52 D HN 0.021 nan 8.370 nan 0.000 0.530 53 N N 1.542 120.247 118.700 0.008 0.000 2.426 53 N HA 0.080 4.820 4.740 -0.000 0.000 0.257 53 N C -1.705 173.798 175.510 -0.012 0.000 1.002 53 N CA -1.734 51.318 53.050 0.002 0.000 0.942 53 N CB 1.838 40.336 38.487 0.017 0.000 1.112 53 N HN -0.157 nan 8.380 nan 0.000 0.499 54 P HA -0.035 nan 4.420 nan 0.000 0.226 54 P C -0.534 176.742 177.300 -0.040 0.000 1.153 54 P CA 0.892 63.973 63.100 -0.032 0.000 0.777 54 P CB 0.430 32.114 31.700 -0.027 0.000 0.794 55 K N 0.384 120.768 120.400 -0.027 0.000 2.690 55 K HA 0.327 4.647 4.320 -0.000 0.000 0.264 55 K C -1.127 175.480 176.600 0.013 0.000 1.040 55 K CA -0.568 55.706 56.287 -0.022 0.000 0.946 55 K CB 0.985 33.472 32.500 -0.021 0.000 1.268 55 K HN -0.183 nan 8.250 nan 0.000 0.473 56 I N 4.850 125.461 120.570 0.069 0.000 2.363 56 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 56 I C -0.474 175.772 176.117 0.214 0.000 1.075 56 I CA -0.648 60.755 61.300 0.170 0.000 1.333 56 I CB 1.082 39.319 38.000 0.395 0.000 1.415 56 I HN 0.193 nan 8.210 nan 0.000 0.502 57 V N 5.826 125.748 119.914 0.013 0.000 2.656 57 V HA 0.414 4.534 4.120 -0.000 0.000 0.307 57 V C -0.736 175.205 176.094 -0.255 0.000 1.051 57 V CA -0.794 61.498 62.300 -0.013 0.000 0.893 57 V CB 2.000 33.801 31.823 -0.037 0.000 0.999 57 V HN 0.592 nan 8.190 nan 0.000 0.426 58 H N 1.626 120.643 119.070 -0.088 0.000 2.572 58 H HA 0.853 5.409 4.556 0.000 0.000 0.359 58 H C -0.159 174.957 175.328 -0.353 0.000 1.134 58 H CA -0.129 55.757 56.048 -0.270 0.000 1.187 58 H CB 1.979 31.577 29.762 -0.274 0.000 1.597 58 H HN 0.943 nan 8.280 nan 0.000 0.524 59 A N 3.116 125.660 122.820 -0.459 0.000 2.375 59 A HA 0.631 4.951 4.320 -0.000 0.000 0.295 59 A C -1.617 175.608 177.584 -0.599 0.000 1.066 59 A CA -0.543 51.273 52.037 -0.368 0.000 0.722 59 A CB 0.358 19.233 19.000 -0.207 0.000 1.206 59 A HN 0.482 nan 8.150 nan 0.000 0.435 60 F N 1.001 120.938 119.950 -0.022 0.000 2.532 60 F HA 0.441 4.968 4.527 -0.000 0.000 0.321 60 F C -0.179 175.634 175.800 0.021 0.000 1.089 60 F CA -0.653 57.360 58.000 0.022 0.000 0.926 60 F CB 1.952 40.989 39.000 0.062 0.000 1.168 60 F HN 0.442 nan 8.300 nan 0.000 0.459 61 D N 2.596 123.128 120.400 0.219 0.000 2.304 61 D HA 0.229 4.869 4.640 -0.000 0.000 0.250 61 D C 1.043 177.431 176.300 0.146 0.000 1.107 61 D CA -0.045 54.038 54.000 0.137 0.000 0.885 61 D CB 1.463 42.321 40.800 0.096 0.000 1.192 61 D HN 0.563 nan 8.370 nan 0.000 0.436 62 M N 1.149 120.811 119.600 0.103 0.000 2.202 62 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 62 M C 1.267 177.606 176.300 0.066 0.000 1.063 62 M CA 1.507 56.856 55.300 0.083 0.000 1.097 62 M CB -0.015 32.620 32.600 0.058 0.000 1.382 62 M HN 0.267 nan 8.290 nan 0.000 0.413 63 E N 0.380 120.616 120.200 0.061 0.000 2.204 63 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 63 E C 1.117 177.746 176.600 0.048 0.000 0.989 63 E CA 0.933 57.360 56.400 0.046 0.000 0.824 63 E CB -0.188 29.536 29.700 0.040 0.000 0.756 63 E HN 0.427 nan 8.360 nan 0.000 0.477 64 D N -0.516 119.926 120.400 0.071 0.000 2.340 64 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 64 D C 1.055 177.387 176.300 0.053 0.000 1.039 64 D CA 0.115 54.158 54.000 0.072 0.000 0.866 64 D CB 0.283 41.154 40.800 0.117 0.000 0.913 64 D HN 0.108 nan 8.370 nan 0.000 0.523 65 L N 0.085 121.332 121.223 0.041 0.000 2.446 65 L HA 0.213 4.553 4.340 -0.000 0.000 0.219 65 L C 1.217 178.063 176.870 -0.040 0.000 1.116 65 L CA 0.570 55.415 54.840 0.008 0.000 0.844 65 L CB -0.283 41.798 42.059 0.037 0.000 0.970 65 L HN 0.122 nan 8.230 nan 0.000 0.457 66 G N -0.606 108.176 108.800 -0.031 0.000 2.804 66 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.230 66 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.230 66 G C 0.294 175.164 174.900 -0.049 0.000 1.386 66 G CA 0.043 45.114 45.100 -0.049 0.000 0.875 66 G HN 0.182 nan 8.290 nan 0.000 0.557 67 D N 0.284 120.652 120.400 -0.054 0.000 2.178 67 D HA 0.052 4.692 4.640 -0.000 0.000 0.201 67 D C 1.305 177.573 176.300 -0.055 0.000 0.980 67 D CA 2.004 55.977 54.000 -0.046 0.000 0.842 67 D CB 0.154 40.927 40.800 -0.045 0.000 0.948 67 D HN 0.655 nan 8.370 nan 0.000 0.472 68 K N -0.505 119.845 120.400 -0.083 0.000 2.550 68 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 68 K C -1.947 174.553 176.600 -0.167 0.000 0.943 68 K CA -0.627 55.599 56.287 -0.101 0.000 0.806 68 K CB 2.115 34.560 32.500 -0.091 0.000 1.289 68 K HN -0.085 nan 8.250 nan 0.000 0.435 69 A N 2.898 125.592 122.820 -0.210 0.000 2.355 69 A HA 0.690 5.010 4.320 -0.000 0.000 0.317 69 A C -1.310 175.981 177.584 -0.489 0.000 1.094 69 A CA -0.679 51.112 52.037 -0.410 0.000 0.764 69 A CB 1.697 20.388 19.000 -0.514 0.000 1.230 69 A HN 0.348 nan 8.150 nan 0.000 0.448 70 V N 2.973 122.592 119.914 -0.491 0.000 2.376 70 V HA 0.370 4.490 4.120 -0.000 0.000 0.287 70 V C -1.416 174.470 176.094 -0.346 0.000 1.015 70 V CA -0.364 61.747 62.300 -0.315 0.000 0.834 70 V CB 0.551 32.284 31.823 -0.150 0.000 1.001 70 V HN 0.760 nan 8.190 nan 0.000 0.428 71 Y N 2.471 122.701 120.300 -0.115 0.000 2.360 71 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 71 Y C 0.636 176.378 175.900 -0.264 0.000 1.039 71 Y CA -0.647 57.289 58.100 -0.274 0.000 1.109 71 Y CB 1.506 39.776 38.460 -0.316 0.000 1.201 71 Y HN 0.686 nan 8.280 nan 0.000 0.458 72 C N 4.576 123.745 119.300 -0.218 0.000 2.585 72 C HA 0.324 4.784 4.460 -0.000 0.000 0.406 72 C C 1.091 175.977 174.990 -0.174 0.000 1.312 72 C CA -0.423 58.498 59.018 -0.162 0.000 1.924 72 C CB -0.495 27.172 27.740 -0.120 0.000 2.578 72 C HN 0.997 nan 8.230 nan 0.000 0.580 73 R N 3.365 123.823 120.500 -0.071 0.000 2.543 73 R HA 0.136 4.476 4.340 -0.000 0.000 0.323 73 R C 1.186 177.528 176.300 0.069 0.000 1.002 73 R CA 0.362 56.450 56.100 -0.021 0.000 1.106 73 R CB -0.049 30.264 30.300 0.022 0.000 1.280 73 R HN 0.952 nan 8.270 nan 0.000 0.549 74 C N -2.883 116.443 119.300 0.043 0.000 3.065 74 C HA 0.264 4.724 4.460 -0.000 0.000 0.285 74 C C 0.293 175.402 174.990 0.198 0.000 1.257 74 C CA -0.827 58.246 59.018 0.092 0.000 1.691 74 C CB -0.845 26.911 27.740 0.027 0.000 2.089 74 C HN 0.709 nan 8.230 nan 0.000 0.630 75 W N 1.192 122.523 121.300 0.051 0.000 4.849 75 W HA -0.170 4.490 4.660 -0.000 0.000 0.358 75 W C 1.188 177.645 176.519 -0.104 0.000 1.331 75 W CA 0.701 57.947 57.345 -0.164 0.000 0.844 75 W CB -1.951 27.351 29.460 -0.265 0.000 2.434 75 W HN 0.365 nan 8.180 nan 0.000 1.458 76 R N -0.703 119.874 120.500 0.127 0.000 2.487 76 R HA 0.198 4.538 4.340 -0.000 0.000 0.272 76 R C 1.022 177.405 176.300 0.140 0.000 0.928 76 R CA 0.389 56.563 56.100 0.123 0.000 1.077 76 R CB 0.534 30.900 30.300 0.109 0.000 1.265 76 R HN 0.091 nan 8.270 nan 0.000 0.537 77 S N 1.404 117.210 115.700 0.176 0.000 2.564 77 S HA 0.089 4.559 4.470 -0.000 0.000 0.278 77 S C 1.074 175.779 174.600 0.175 0.000 1.333 77 S CA -0.207 58.095 58.200 0.169 0.000 1.048 77 S CB 0.748 64.057 63.200 0.183 0.000 0.900 77 S HN -0.033 nan 8.310 nan 0.000 0.505 78 K N 3.386 123.864 120.400 0.131 0.000 2.418 78 K HA 0.094 4.414 4.320 -0.000 0.000 0.195 78 K C 0.644 177.326 176.600 0.136 0.000 1.035 78 K CA 0.717 57.077 56.287 0.122 0.000 1.003 78 K CB -0.035 32.515 32.500 0.084 0.000 0.793 78 K HN 0.606 nan 8.250 nan 0.000 0.494 79 K N 0.271 120.758 120.400 0.146 0.000 2.440 79 K HA 0.134 4.454 4.320 -0.000 0.000 0.206 79 K C -0.075 176.636 176.600 0.184 0.000 1.025 79 K CA -0.515 55.870 56.287 0.164 0.000 1.135 79 K CB -0.035 32.548 32.500 0.139 0.000 0.856 79 K HN -0.097 nan 8.250 nan 0.000 0.502 80 F N 4.269 124.233 119.950 0.025 0.000 2.623 80 F HA -0.061 4.466 4.527 -0.000 0.000 0.386 80 F C -0.985 174.732 175.800 -0.138 0.000 1.068 80 F CA -1.432 56.509 58.000 -0.099 0.000 1.265 80 F CB 0.802 39.742 39.000 -0.100 0.000 1.026 80 F HN 0.069 nan 8.300 nan 0.000 0.568 81 P HA -0.050 nan 4.420 nan 0.000 0.245 81 P C -0.372 176.202 177.300 -1.210 0.000 1.212 81 P CA 0.561 62.552 63.100 -1.849 0.000 0.774 81 P CB -0.157 30.487 31.700 -1.760 0.000 0.999 82 F N 0.584 120.291 119.950 -0.404 0.000 2.375 82 F HA 0.213 4.740 4.527 -0.000 0.000 0.333 82 F C 1.439 177.121 175.800 -0.197 0.000 1.104 82 F CA -0.991 56.831 58.000 -0.297 0.000 1.149 82 F CB 0.146 38.990 39.000 -0.260 0.000 1.190 82 F HN -0.094 nan 8.300 nan 0.000 0.533 83 C N 3.696 123.005 119.300 0.014 0.000 2.632 83 C HA 0.225 4.685 4.460 -0.000 0.000 0.415 83 C C 0.841 175.873 174.990 0.070 0.000 1.332 83 C CA -0.377 58.674 59.018 0.054 0.000 1.874 83 C CB -1.077 26.695 27.740 0.053 0.000 2.596 83 C HN 0.927 nan 8.230 nan 0.000 0.590 84 D N 2.017 122.465 120.400 0.081 0.000 2.513 84 D HA 0.220 4.860 4.640 -0.000 0.000 0.222 84 D C 1.158 177.463 176.300 0.008 0.000 1.210 84 D CA 0.510 54.536 54.000 0.042 0.000 0.825 84 D CB -0.289 40.537 40.800 0.044 0.000 1.037 84 D HN 1.211 nan 8.370 nan 0.000 0.506 85 G N 0.054 108.853 108.800 -0.001 0.000 2.176 85 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 85 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 85 G C 1.267 175.960 174.900 -0.344 0.000 0.979 85 G CA 0.367 45.324 45.100 -0.239 0.000 0.641 85 G HN 0.793 nan 8.290 nan 0.000 0.530 86 A N 0.878 123.629 122.820 -0.114 0.000 2.070 86 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 86 A C 1.990 179.569 177.584 -0.008 0.000 1.159 86 A CA 2.127 54.144 52.037 -0.033 0.000 0.656 86 A CB -0.844 18.191 19.000 0.059 0.000 0.800 86 A HN 1.209 nan 8.150 nan 0.000 0.453 87 H N 0.099 119.225 119.070 0.092 0.000 2.390 87 H HA -0.165 4.391 4.556 0.001 0.000 0.298 87 H C 1.911 177.323 175.328 0.140 0.000 1.106 87 H CA 1.984 58.107 56.048 0.124 0.000 1.297 87 H CB -1.386 28.429 29.762 0.089 0.000 1.375 87 H HN 0.550 nan 8.280 nan 0.000 0.509 88 T N -0.496 113.913 114.554 -0.241 0.000 2.708 88 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 88 T C 2.101 176.805 174.700 0.008 0.000 1.037 88 T CA 1.577 63.639 62.100 -0.063 0.000 1.146 88 T CB -0.253 68.528 68.868 -0.145 0.000 0.865 88 T HN 0.417 nan 8.240 nan 0.000 0.435 89 K N 0.265 120.665 120.400 -0.001 0.000 2.057 89 K HA -0.250 4.070 4.320 -0.000 0.000 0.207 89 K C 2.428 179.066 176.600 0.064 0.000 1.049 89 K CA 1.749 58.053 56.287 0.029 0.000 0.931 89 K CB -0.398 32.121 32.500 0.031 0.000 0.714 89 K HN 0.638 nan 8.250 nan 0.000 0.440 90 H N 0.857 119.951 119.070 0.040 0.000 2.319 90 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 90 H C 1.747 177.111 175.328 0.059 0.000 1.092 90 H CA 2.410 58.494 56.048 0.060 0.000 1.302 90 H CB -0.140 29.676 29.762 0.090 0.000 1.373 90 H HN 0.293 nan 8.280 nan 0.000 0.497 91 N N 0.198 118.888 118.700 -0.017 0.000 2.104 91 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 91 N C 1.963 177.426 175.510 -0.079 0.000 1.024 91 N CA 1.434 54.451 53.050 -0.056 0.000 0.853 91 N CB -0.383 38.162 38.487 0.096 0.000 1.008 91 N HN 0.522 nan 8.380 nan 0.000 0.424 92 E N 1.248 121.425 120.200 -0.038 0.000 2.072 92 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 92 E C 1.526 178.094 176.600 -0.054 0.000 0.985 92 E CA 1.180 57.561 56.400 -0.032 0.000 0.801 92 E CB -0.054 29.639 29.700 -0.011 0.000 0.750 92 E HN 0.401 nan 8.360 nan 0.000 0.452 93 E N -1.081 119.074 120.200 -0.075 0.000 2.150 93 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 93 E C 1.542 178.081 176.600 -0.101 0.000 0.985 93 E CA 1.628 57.986 56.400 -0.069 0.000 0.814 93 E CB 0.079 29.753 29.700 -0.043 0.000 0.752 93 E HN 0.461 nan 8.360 nan 0.000 0.466 94 T N -4.641 109.800 114.554 -0.189 0.000 2.985 94 T HA 0.301 4.651 4.350 -0.000 0.000 0.254 94 T C 1.436 176.063 174.700 -0.121 0.000 1.021 94 T CA 0.324 62.316 62.100 -0.180 0.000 0.957 94 T CB 1.022 69.700 68.868 -0.317 0.000 1.047 94 T HN 0.211 nan 8.240 nan 0.000 0.511 95 G N 1.389 110.125 108.800 -0.106 0.000 2.143 95 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.248 95 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.248 95 G C -0.185 174.693 174.900 -0.036 0.000 0.991 95 G CA 0.201 45.269 45.100 -0.053 0.000 0.689 95 G HN 0.680 nan 8.290 nan 0.000 0.522 96 D N 0.349 120.709 120.400 -0.066 0.000 2.433 96 D HA 0.453 5.093 4.640 -0.000 0.000 0.255 96 D C 1.162 177.498 176.300 0.061 0.000 1.226 96 D CA 0.028 54.040 54.000 0.020 0.000 1.015 96 D CB 0.414 41.265 40.800 0.086 0.000 1.091 96 D HN 0.302 nan 8.370 nan 0.000 0.527 97 N N -0.086 118.674 118.700 0.100 0.000 2.547 97 N HA 0.072 4.812 4.740 -0.000 0.000 0.285 97 N C -0.693 174.873 175.510 0.093 0.000 1.600 97 N CA -0.418 52.684 53.050 0.086 0.000 0.872 97 N CB -0.434 38.087 38.487 0.056 0.000 1.412 97 N HN 0.113 nan 8.380 nan 0.000 0.489 98 V N -2.304 117.694 119.914 0.140 0.000 2.904 98 V HA 1.043 5.163 4.120 -0.000 0.000 0.305 98 V C 0.680 176.790 176.094 0.026 0.000 1.067 98 V CA -0.109 62.249 62.300 0.097 0.000 1.044 98 V CB 1.089 32.986 31.823 0.124 0.000 1.050 98 V HN 0.330 nan 8.190 nan 0.000 0.475 99 G N 1.886 110.637 108.800 -0.081 0.000 2.645 99 G HA2 0.718 4.678 3.960 -0.000 0.000 0.292 99 G HA3 0.718 4.678 3.960 -0.000 0.000 0.292 99 G C -3.288 171.469 174.900 -0.238 0.000 1.415 99 G CA -0.918 43.988 45.100 -0.323 0.000 0.785 99 G HN 0.748 nan 8.290 nan 0.000 0.483 100 P HA 0.465 nan 4.420 nan 0.000 0.277 100 P C -0.966 176.295 177.300 -0.064 0.000 1.271 100 P CA -0.516 62.500 63.100 -0.140 0.000 0.795 100 P CB 1.655 33.277 31.700 -0.131 0.000 1.101 101 L N 1.002 122.221 121.223 -0.006 0.000 2.287 101 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 101 L C -0.520 176.397 176.870 0.079 0.000 1.022 101 L CA -0.484 54.381 54.840 0.043 0.000 0.814 101 L CB 0.244 42.343 42.059 0.067 0.000 1.217 101 L HN 0.191 nan 8.230 nan 0.000 0.420 102 I N 6.083 126.677 120.570 0.039 0.000 2.354 102 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 102 I C -0.678 175.468 176.117 0.048 0.000 0.989 102 I CA -0.554 60.752 61.300 0.011 0.000 1.188 102 I CB 1.539 39.526 38.000 -0.022 0.000 1.342 102 I HN 0.389 nan 8.210 nan 0.000 0.457 103 I N 7.054 127.659 120.570 0.058 0.000 2.389 103 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 103 I C -0.196 175.930 176.117 0.014 0.000 0.999 103 I CA -0.538 60.806 61.300 0.073 0.000 1.129 103 I CB 1.433 39.539 38.000 0.176 0.000 1.288 103 I HN 0.667 nan 8.210 nan 0.000 0.444 104 K N 4.910 125.315 120.400 0.008 0.000 2.495 104 K HA 0.608 4.928 4.320 -0.000 0.000 0.268 104 K C -0.995 175.603 176.600 -0.003 0.000 1.008 104 K CA -1.132 55.149 56.287 -0.010 0.000 0.882 104 K CB 2.291 34.780 32.500 -0.019 0.000 1.443 104 K HN 0.100 nan 8.250 nan 0.000 0.447 105 K N 1.866 122.260 120.400 -0.010 0.000 2.249 105 K HA 0.157 4.477 4.320 -0.000 0.000 0.280 105 K C -0.137 176.459 176.600 -0.006 0.000 1.033 105 K CA -0.302 55.981 56.287 -0.006 0.000 0.946 105 K CB 1.559 34.053 32.500 -0.010 0.000 1.005 105 K HN 0.554 nan 8.250 nan 0.000 0.469 106 K N 0.000 120.399 120.400 -0.002 0.000 0.000 106 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 106 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 106 K CB 0.000 32.500 32.500 0.000 0.000 0.000 106 K HN 0.000 nan 8.250 nan 0.000 0.000