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 1wx5_1_B DATA FIRST_RESID 41 DATA SEQUENCE APESFDEVYK GRRIQGRPAX XXXXXXXXXX GYEVFVDGVQ LHVMRNADGS DATA SEQUENCE WISVVSHYDP VPTPRAAARA AVDELQGAPL LP 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 41 A HA 0.000 nan 4.320 nan 0.000 0.244 41 A C 0.000 177.662 177.584 0.130 0.000 1.274 41 A CA 0.000 52.113 52.037 0.126 0.000 0.836 41 A CB 0.000 19.069 19.000 0.114 0.000 0.831 42 P HA 0.366 nan 4.420 nan 0.000 0.266 42 P C -0.480 176.911 177.300 0.152 0.000 1.195 42 P CA 0.088 63.229 63.100 0.069 0.000 0.768 42 P CB 0.365 31.970 31.700 -0.157 0.000 0.838 43 E N 1.234 121.496 120.200 0.103 0.000 2.338 43 E HA 0.296 4.673 4.350 0.044 0.000 0.272 43 E C -0.530 176.230 176.600 0.266 0.000 1.029 43 E CA -0.731 55.756 56.400 0.146 0.000 0.872 43 E CB 0.535 30.286 29.700 0.085 0.000 1.015 43 E HN 0.307 nan 8.360 nan 0.000 0.417 44 S N 2.169 118.007 115.700 0.231 0.000 2.606 44 S HA 0.445 4.941 4.470 0.044 0.000 0.257 44 S C -0.133 174.640 174.600 0.290 0.000 1.327 44 S CA -0.353 57.969 58.200 0.203 0.000 0.984 44 S CB -0.088 63.112 63.200 0.000 0.000 0.941 44 S HN 0.590 nan 8.310 nan 0.000 0.576 45 F N -2.170 117.806 119.950 0.043 0.000 2.926 45 F HA 0.740 5.289 4.527 0.036 0.000 0.321 45 F C -1.910 173.897 175.800 0.012 0.000 1.168 45 F CA -1.045 56.964 58.000 0.016 0.000 0.890 45 F CB 1.420 40.422 39.000 0.003 0.000 1.357 45 F HN 0.472 nan 8.300 nan 0.000 0.468 46 D N 0.597 121.120 120.400 0.204 0.000 2.219 46 D HA 0.262 4.928 4.640 0.044 0.000 0.191 46 D C -1.740 174.654 176.300 0.157 0.000 1.272 46 D CA -0.046 54.007 54.000 0.087 0.000 0.873 46 D CB 1.117 41.900 40.800 -0.027 0.000 1.730 46 D HN 0.864 nan 8.370 nan 0.000 0.519 47 E N 0.370 120.694 120.200 0.207 0.000 2.449 47 E HA 0.662 5.038 4.350 0.044 0.000 0.278 47 E C -0.892 175.800 176.600 0.154 0.000 0.992 47 E CA -1.223 55.269 56.400 0.153 0.000 0.807 47 E CB 1.649 31.432 29.700 0.139 0.000 1.350 47 E HN 0.007 nan 8.360 nan 0.000 0.462 48 V N 1.455 121.448 119.914 0.132 0.000 2.407 48 V HA 0.314 4.460 4.120 0.044 0.000 0.278 48 V C -1.233 174.984 176.094 0.205 0.000 1.037 48 V CA -0.556 61.825 62.300 0.134 0.000 0.900 48 V CB 0.370 32.243 31.823 0.083 0.000 0.983 48 V HN 0.608 nan 8.190 nan 0.000 0.459 49 Y N 3.832 124.157 120.300 0.042 0.000 2.346 49 Y HA 0.442 5.014 4.550 0.036 0.000 0.332 49 Y C 0.425 176.340 175.900 0.025 0.000 0.985 49 Y CA -1.868 56.249 58.100 0.028 0.000 1.112 49 Y CB 1.315 39.791 38.460 0.027 0.000 1.170 49 Y HN 0.755 nan 8.280 nan 0.000 0.447 50 K N 4.793 124.937 120.400 -0.427 0.000 3.278 50 K HA -0.225 4.121 4.320 0.044 0.000 0.270 50 K C 1.009 177.516 176.600 -0.155 0.000 0.955 50 K CA 1.208 57.276 56.287 -0.366 0.000 0.723 50 K CB -1.363 30.796 32.500 -0.569 0.000 1.382 50 K HN 1.321 nan 8.250 nan 0.000 0.461 51 G N -0.473 108.284 108.800 -0.072 0.000 2.245 51 G HA2 -0.382 3.604 3.960 0.044 0.000 0.264 51 G HA3 -0.382 3.604 3.960 0.044 0.000 0.264 51 G C -0.051 174.854 174.900 0.008 0.000 0.985 51 G CA 0.742 45.827 45.100 -0.025 0.000 0.625 51 G HN 0.442 nan 8.290 nan 0.000 0.536 52 R N -0.047 120.468 120.500 0.025 0.000 2.562 52 R HA 0.590 4.956 4.340 0.044 0.000 0.298 52 R C 0.212 176.578 176.300 0.110 0.000 0.961 52 R CA -0.962 55.176 56.100 0.064 0.000 0.881 52 R CB 1.528 31.869 30.300 0.068 0.000 1.159 52 R HN 0.215 nan 8.270 nan 0.000 0.450 53 R N 4.585 125.144 120.500 0.099 0.000 2.291 53 R HA 0.143 4.509 4.340 0.044 0.000 0.333 53 R C -0.362 176.027 176.300 0.148 0.000 1.082 53 R CA -0.218 55.949 56.100 0.112 0.000 0.948 53 R CB -0.113 30.229 30.300 0.069 0.000 1.009 53 R HN 0.628 nan 8.270 nan 0.000 0.460 54 I N 2.086 122.782 120.570 0.210 0.000 2.428 54 I HA 0.416 4.612 4.170 0.044 0.000 0.296 54 I C -0.841 175.465 176.117 0.314 0.000 0.985 54 I CA -0.692 60.782 61.300 0.290 0.000 1.260 54 I CB 1.741 39.942 38.000 0.334 0.000 1.389 54 I HN 0.652 nan 8.210 nan 0.000 0.484 55 Q N 3.551 123.444 119.800 0.155 0.000 2.617 55 Q HA 0.810 5.176 4.340 0.044 0.000 0.270 55 Q C -1.049 174.587 176.000 -0.606 0.000 0.967 55 Q CA -1.138 54.389 55.803 -0.460 0.000 0.887 55 Q CB 1.665 30.263 28.738 -0.233 0.000 1.516 55 Q HN 1.064 nan 8.270 nan 0.000 0.395 56 G N 0.641 108.734 108.800 -1.179 0.000 2.646 56 G HA2 0.823 4.809 3.960 0.044 0.000 0.291 56 G HA3 0.823 4.809 3.960 0.044 0.000 0.291 56 G C -1.853 172.674 174.900 -0.621 0.000 1.445 56 G CA -0.720 44.074 45.100 -0.509 0.000 0.814 56 G HN 0.789 nan 8.290 nan 0.000 0.495 57 R N -0.119 119.861 120.500 -0.867 0.000 2.728 57 R HA 0.460 4.826 4.340 0.044 0.000 0.274 57 R C -3.449 172.227 176.300 -1.039 0.000 1.032 57 R CA -1.617 53.940 56.100 -0.904 0.000 0.866 57 R CB 0.712 30.772 30.300 -0.399 0.000 1.263 57 R HN 0.440 nan 8.270 nan 0.000 0.475 58 P HA 0.123 nan 4.420 nan 0.000 0.265 58 P C -0.315 176.898 177.300 -0.145 0.000 1.193 58 P CA 0.200 63.154 63.100 -0.244 0.000 0.765 58 P CB 0.542 32.226 31.700 -0.027 0.000 0.823 72 Y N 1.188 121.601 120.300 0.189 0.000 2.457 72 Y HA 0.615 5.187 4.550 0.038 0.000 0.343 72 Y C -0.775 175.168 175.900 0.072 0.000 0.994 72 Y CA -0.806 57.377 58.100 0.139 0.000 1.031 72 Y CB 1.719 40.276 38.460 0.161 0.000 1.246 72 Y HN 0.119 nan 8.280 nan 0.000 0.449 73 E N 4.578 124.710 120.200 -0.113 0.000 2.183 73 E HA 0.600 4.977 4.350 0.044 0.000 0.271 73 E C -1.471 175.131 176.600 0.004 0.000 0.919 73 E CA -1.039 55.345 56.400 -0.026 0.000 0.781 73 E CB 2.924 32.678 29.700 0.090 0.000 1.140 73 E HN 0.316 nan 8.360 nan 0.000 0.402 74 V N 3.202 123.050 119.914 -0.110 0.000 2.735 74 V HA 0.518 4.665 4.120 0.044 0.000 0.310 74 V C -1.154 174.766 176.094 -0.290 0.000 1.061 74 V CA -0.754 61.552 62.300 0.010 0.000 0.913 74 V CB 1.146 33.040 31.823 0.119 0.000 1.005 74 V HN 0.520 nan 8.190 nan 0.000 0.428 75 F N 2.284 122.240 119.950 0.009 0.000 2.578 75 F HA 0.706 5.265 4.527 0.054 0.000 0.311 75 F C -0.284 175.545 175.800 0.048 0.000 1.094 75 F CA -1.015 56.997 58.000 0.019 0.000 0.923 75 F CB 2.201 41.188 39.000 -0.021 0.000 1.230 75 F HN 0.121 nan 8.300 nan 0.000 0.450 76 V N 2.250 122.296 119.914 0.220 0.000 2.349 76 V HA 0.324 4.471 4.120 0.044 0.000 0.284 76 V C -0.817 175.363 176.094 0.144 0.000 1.014 76 V CA -0.961 61.441 62.300 0.170 0.000 0.826 76 V CB 1.039 32.943 31.823 0.136 0.000 1.009 76 V HN 0.817 nan 8.190 nan 0.000 0.431 77 D N 4.562 125.037 120.400 0.125 0.000 2.718 77 D HA -0.173 4.493 4.640 0.044 0.000 0.242 77 D C 1.340 177.695 176.300 0.091 0.000 1.123 77 D CA 1.792 55.846 54.000 0.090 0.000 0.690 77 D CB -1.031 39.813 40.800 0.075 0.000 1.059 77 D HN 1.322 nan 8.370 nan 0.000 0.429 78 G N -2.352 106.510 108.800 0.104 0.000 2.267 78 G HA2 -0.348 3.638 3.960 0.044 0.000 0.257 78 G HA3 -0.348 3.638 3.960 0.044 0.000 0.257 78 G C 0.469 175.494 174.900 0.209 0.000 0.998 78 G CA 0.433 45.591 45.100 0.096 0.000 0.620 78 G HN 0.699 nan 8.290 nan 0.000 0.529 79 V N 1.502 121.548 119.914 0.221 0.000 2.539 79 V HA 0.543 4.689 4.120 0.044 0.000 0.292 79 V C 0.655 176.870 176.094 0.202 0.000 1.045 79 V CA -0.207 62.219 62.300 0.209 0.000 0.945 79 V CB 1.775 33.665 31.823 0.112 0.000 0.993 79 V HN 0.537 nan 8.190 nan 0.000 0.464 80 Q N 3.298 123.124 119.800 0.043 0.000 2.293 80 Q HA 0.346 4.712 4.340 0.044 0.000 0.263 80 Q C -0.817 175.043 176.000 -0.232 0.000 1.002 80 Q CA -0.438 55.064 55.803 -0.501 0.000 0.910 80 Q CB 1.001 29.375 28.738 -0.606 0.000 1.185 80 Q HN 0.686 nan 8.270 nan 0.000 0.401 81 L N 6.121 127.211 121.223 -0.222 0.000 2.287 81 L HA 0.215 4.581 4.340 0.044 0.000 0.280 81 L C -0.558 176.294 176.870 -0.030 0.000 1.055 81 L CA -0.380 54.431 54.840 -0.048 0.000 0.863 81 L CB 0.705 42.771 42.059 0.011 0.000 1.245 81 L HN 0.729 nan 8.230 nan 0.000 0.432 82 H N 5.038 124.073 119.070 -0.057 0.000 3.157 82 H HA 0.204 4.779 4.556 0.032 0.000 0.299 82 H C -0.936 174.420 175.328 0.047 0.000 0.961 82 H CA 0.718 56.758 56.048 -0.013 0.000 1.428 82 H CB 0.528 30.294 29.762 0.006 0.000 1.459 82 H HN 0.578 nan 8.280 nan 0.000 0.566 83 V N 3.383 123.064 119.914 -0.388 0.000 3.103 83 V HA 0.623 4.770 4.120 0.044 0.000 0.318 83 V C -0.119 175.806 176.094 -0.282 0.000 1.114 83 V CA -1.233 60.962 62.300 -0.177 0.000 1.020 83 V CB 2.374 34.248 31.823 0.085 0.000 1.085 83 V HN 0.785 nan 8.190 nan 0.000 0.446 84 M N 2.345 121.909 119.600 -0.060 0.000 2.322 84 M HA 0.522 5.028 4.480 0.044 0.000 0.286 84 M C -1.070 175.033 176.300 -0.328 0.000 1.111 84 M CA -0.577 54.625 55.300 -0.164 0.000 0.941 84 M CB 2.242 34.746 32.600 -0.159 0.000 1.671 84 M HN 0.984 nan 8.290 nan 0.000 0.470 85 R N 3.405 123.454 120.500 -0.752 0.000 2.368 85 R HA 0.440 4.807 4.340 0.044 0.000 0.302 85 R C -0.945 174.959 176.300 -0.660 0.000 1.002 85 R CA -0.414 54.910 56.100 -1.293 0.000 0.929 85 R CB 0.920 30.064 30.300 -1.926 0.000 1.073 85 R HN 0.747 nan 8.270 nan 0.000 0.464 86 N N 1.580 119.951 118.700 -0.549 0.000 2.447 86 N HA 0.152 4.918 4.740 0.044 0.000 0.271 86 N C 0.720 176.071 175.510 -0.266 0.000 1.226 86 N CA 0.177 53.038 53.050 -0.316 0.000 0.980 86 N CB 1.184 39.535 38.487 -0.227 0.000 1.206 86 N HN 0.701 nan 8.380 nan 0.000 0.558 87 A N 0.494 123.211 122.820 -0.171 0.000 1.892 87 A HA -0.212 4.134 4.320 0.044 0.000 0.218 87 A C 1.041 178.555 177.584 -0.116 0.000 1.188 87 A CA 2.145 54.106 52.037 -0.127 0.000 0.631 87 A CB -0.667 18.282 19.000 -0.085 0.000 0.822 87 A HN 0.795 nan 8.150 nan 0.000 0.447 88 D N -1.524 118.811 120.400 -0.107 0.000 2.344 88 D HA 0.295 4.961 4.640 0.044 0.000 0.242 88 D C 1.078 177.325 176.300 -0.087 0.000 1.159 88 D CA 0.726 54.679 54.000 -0.079 0.000 0.859 88 D CB -0.975 39.792 40.800 -0.056 0.000 0.925 88 D HN 0.805 nan 8.370 nan 0.000 0.510 89 G N 0.049 108.761 108.800 -0.146 0.000 2.189 89 G HA2 -0.341 3.645 3.960 0.044 0.000 0.267 89 G HA3 -0.341 3.645 3.960 0.044 0.000 0.267 89 G C 0.551 175.362 174.900 -0.149 0.000 0.975 89 G CA 0.779 45.789 45.100 -0.149 0.000 0.644 89 G HN 0.831 nan 8.290 nan 0.000 0.537 90 S N -1.189 114.419 115.700 -0.153 0.000 2.634 90 S HA 0.724 5.220 4.470 0.044 0.000 0.261 90 S C -0.201 174.279 174.600 -0.199 0.000 1.271 90 S CA -0.024 58.158 58.200 -0.030 0.000 0.985 90 S CB 1.260 64.444 63.200 -0.027 0.000 0.968 90 S HN 0.627 nan 8.310 nan 0.000 0.568 91 W N -0.115 121.114 121.300 -0.118 0.000 3.031 91 W HA 0.763 5.445 4.660 0.036 0.000 0.337 91 W C -0.209 176.221 176.519 -0.147 0.000 1.187 91 W CA -0.962 56.298 57.345 -0.141 0.000 1.166 91 W CB 1.305 30.670 29.460 -0.157 0.000 1.437 91 W HN 0.867 nan 8.180 nan 0.000 0.551 92 I N -0.501 120.112 120.570 0.072 0.000 3.354 92 I HA 0.907 5.103 4.170 0.044 0.000 0.316 92 I C -0.517 175.587 176.117 -0.020 0.000 1.182 92 I CA -1.128 60.138 61.300 -0.055 0.000 0.942 92 I CB 2.010 39.836 38.000 -0.289 0.000 1.299 92 I HN 0.393 nan 8.210 nan 0.000 0.473 93 S N 0.556 116.248 115.700 -0.014 0.000 2.638 93 S HA 0.365 4.862 4.470 0.044 0.000 0.274 93 S C 0.130 174.836 174.600 0.177 0.000 1.157 93 S CA -0.165 58.077 58.200 0.069 0.000 0.826 93 S CB 1.789 65.030 63.200 0.069 0.000 1.139 93 S HN 0.749 nan 8.310 nan 0.000 0.474 94 V N 1.202 121.274 119.914 0.264 0.000 2.720 94 V HA -0.040 4.106 4.120 0.044 0.000 0.256 94 V C 1.734 177.926 176.094 0.164 0.000 1.082 94 V CA 2.125 64.575 62.300 0.251 0.000 1.101 94 V CB -0.305 31.637 31.823 0.200 0.000 0.693 94 V HN 0.717 nan 8.190 nan 0.000 0.479 95 V N -1.013 118.983 119.914 0.136 0.000 3.406 95 V HA 0.204 4.350 4.120 0.044 0.000 0.263 95 V C 0.966 177.133 176.094 0.122 0.000 1.172 95 V CA 1.248 63.615 62.300 0.113 0.000 1.140 95 V CB 0.686 32.564 31.823 0.092 0.000 0.784 95 V HN 0.523 nan 8.190 nan 0.000 0.467 96 S N -1.693 114.085 115.700 0.129 0.000 2.592 96 S HA 0.266 4.762 4.470 0.044 0.000 0.151 96 S C 0.281 174.945 174.600 0.107 0.000 1.280 96 S CA -0.546 57.733 58.200 0.132 0.000 1.187 96 S CB -0.064 63.191 63.200 0.092 0.000 1.471 96 S HN 0.593 nan 8.310 nan 0.000 0.409 97 H N 1.596 120.674 119.070 0.014 0.000 2.548 97 H HA 0.273 4.850 4.556 0.035 0.000 0.268 97 H C 0.354 175.458 175.328 -0.374 0.000 0.975 97 H CA 1.304 57.230 56.048 -0.203 0.000 1.195 97 H CB 0.270 29.813 29.762 -0.365 0.000 1.397 97 H HN 0.674 nan 8.280 nan 0.000 0.572 98 Y N -1.574 118.798 120.300 0.120 0.000 2.481 98 Y HA 0.200 4.773 4.550 0.038 0.000 0.247 98 Y C 0.059 175.977 175.900 0.030 0.000 1.151 98 Y CA -0.445 57.702 58.100 0.078 0.000 1.238 98 Y CB 0.766 39.279 38.460 0.087 0.000 1.179 98 Y HN 0.079 nan 8.280 nan 0.000 0.524 99 D N 1.556 122.034 120.400 0.130 0.000 2.458 99 D HA 0.276 4.942 4.640 0.044 0.000 0.258 99 D C -2.893 173.425 176.300 0.030 0.000 1.134 99 D CA -2.377 51.671 54.000 0.079 0.000 0.915 99 D CB 1.076 41.925 40.800 0.083 0.000 1.028 99 D HN -0.077 nan 8.370 nan 0.000 0.508 100 P HA 0.090 nan 4.420 nan 0.000 0.268 100 P C -0.374 176.936 177.300 0.017 0.000 1.204 100 P CA -0.407 62.691 63.100 -0.004 0.000 0.768 100 P CB 0.993 32.678 31.700 -0.025 0.000 0.842 101 V N 1.042 120.978 119.914 0.038 0.000 3.046 101 V HA 0.558 4.704 4.120 0.044 0.000 0.316 101 V C -1.853 174.281 176.094 0.068 0.000 1.104 101 V CA -2.358 59.959 62.300 0.029 0.000 1.006 101 V CB 1.749 33.572 31.823 -0.001 0.000 1.058 101 V HN 0.260 nan 8.190 nan 0.000 0.440 102 P HA -0.058 nan 4.420 nan 0.000 0.215 102 P C 0.617 177.964 177.300 0.077 0.000 1.153 102 P CA 2.229 65.358 63.100 0.048 0.000 0.853 102 P CB -0.056 31.637 31.700 -0.010 0.000 0.788 103 T N -6.582 107.919 114.554 -0.088 0.000 2.865 103 T HA 0.478 4.854 4.350 0.044 0.000 0.294 103 T C -2.629 171.684 174.700 -0.645 0.000 1.119 103 T CA -2.017 59.861 62.100 -0.370 0.000 1.007 103 T CB 1.835 70.499 68.868 -0.342 0.000 1.225 103 T HN -0.274 nan 8.240 nan 0.000 0.515 104 P HA 0.126 nan 4.420 nan 0.000 0.233 104 P C 1.284 178.297 177.300 -0.479 0.000 1.167 104 P CA 0.331 62.861 63.100 -0.951 0.000 0.770 104 P CB 0.104 30.871 31.700 -1.556 0.000 0.837 105 R N 0.389 120.505 120.500 -0.639 0.000 2.080 105 R HA 0.108 4.474 4.340 0.044 0.000 0.222 105 R C 2.072 178.037 176.300 -0.559 0.000 1.107 105 R CA 1.335 56.856 56.100 -0.965 0.000 0.980 105 R CB -1.049 28.611 30.300 -1.067 0.000 0.879 105 R HN -0.002 nan 8.270 nan 0.000 0.439 106 A N 0.983 123.559 122.820 -0.406 0.000 1.877 106 A HA -0.029 4.317 4.320 0.044 0.000 0.216 106 A C 2.431 179.899 177.584 -0.193 0.000 1.186 106 A CA 1.603 53.478 52.037 -0.269 0.000 0.620 106 A CB -1.054 17.833 19.000 -0.188 0.000 0.822 106 A HN 0.531 nan 8.150 nan 0.000 0.443 107 A N -0.235 122.479 122.820 -0.177 0.000 1.978 107 A HA 0.138 4.484 4.320 0.044 0.000 0.220 107 A C 2.441 179.993 177.584 -0.053 0.000 1.170 107 A CA 2.098 54.085 52.037 -0.082 0.000 0.636 107 A CB -0.861 18.103 19.000 -0.060 0.000 0.810 107 A HN 1.032 nan 8.150 nan 0.000 0.448 108 A N -0.341 122.429 122.820 -0.085 0.000 1.897 108 A HA -0.088 4.258 4.320 0.044 0.000 0.215 108 A C 2.217 179.800 177.584 -0.001 0.000 1.181 108 A CA 1.390 53.434 52.037 0.011 0.000 0.620 108 A CB -0.368 18.694 19.000 0.103 0.000 0.821 108 A HN 0.523 nan 8.150 nan 0.000 0.443 109 R N -0.472 119.946 120.500 -0.137 0.000 2.148 109 R HA 0.037 4.404 4.340 0.044 0.000 0.223 109 R C 2.369 178.702 176.300 0.055 0.000 1.088 109 R CA 0.961 56.966 56.100 -0.159 0.000 0.985 109 R CB -0.353 29.631 30.300 -0.527 0.000 0.880 109 R HN 0.508 nan 8.270 nan 0.000 0.451 110 A N 1.170 123.996 122.820 0.011 0.000 1.898 110 A HA -0.098 4.248 4.320 0.044 0.000 0.216 110 A C 2.327 179.960 177.584 0.083 0.000 1.181 110 A CA 1.634 53.700 52.037 0.049 0.000 0.620 110 A CB -0.646 18.369 19.000 0.026 0.000 0.819 110 A HN 0.375 nan 8.150 nan 0.000 0.442 111 A N -0.518 122.351 122.820 0.080 0.000 1.845 111 A HA -0.026 4.320 4.320 0.044 0.000 0.215 111 A C 2.207 179.857 177.584 0.110 0.000 1.195 111 A CA 1.787 53.878 52.037 0.091 0.000 0.616 111 A CB -1.206 17.846 19.000 0.087 0.000 0.832 111 A HN 0.431 nan 8.150 nan 0.000 0.443 112 V N 0.905 120.911 119.914 0.153 0.000 2.317 112 V HA -0.336 3.810 4.120 0.044 0.000 0.251 112 V C 2.255 178.414 176.094 0.110 0.000 1.065 112 V CA 2.539 64.936 62.300 0.162 0.000 1.049 112 V CB -0.888 31.120 31.823 0.308 0.000 0.651 112 V HN 0.547 nan 8.190 nan 0.000 0.450 113 D N -0.204 120.285 120.400 0.148 0.000 2.077 113 D HA -0.195 4.471 4.640 0.044 0.000 0.193 113 D C 2.147 178.482 176.300 0.058 0.000 0.989 113 D CA 1.789 55.844 54.000 0.091 0.000 0.831 113 D CB -0.425 40.448 40.800 0.122 0.000 0.979 113 D HN 0.731 nan 8.370 nan 0.000 0.449 114 E N 1.080 121.320 120.200 0.067 0.000 2.160 114 E HA -0.157 4.219 4.350 0.044 0.000 0.195 114 E C 2.122 178.751 176.600 0.048 0.000 0.991 114 E CA 0.902 57.335 56.400 0.055 0.000 0.810 114 E CB -0.716 29.021 29.700 0.063 0.000 0.742 114 E HN 0.256 nan 8.360 nan 0.000 0.466 115 L N 0.024 121.279 121.223 0.053 0.000 2.265 115 L HA -0.113 4.253 4.340 0.044 0.000 0.215 115 L C 0.951 177.839 176.870 0.031 0.000 1.117 115 L CA 1.184 56.051 54.840 0.045 0.000 0.782 115 L CB -0.516 41.576 42.059 0.054 0.000 0.914 115 L HN 0.262 nan 8.230 nan 0.000 0.441 116 Q N -0.370 119.443 119.800 0.022 0.000 2.439 116 Q HA -0.292 4.074 4.340 0.044 0.000 0.325 116 Q C 1.098 177.102 176.000 0.007 0.000 1.372 116 Q CA 0.269 56.077 55.803 0.009 0.000 0.909 116 Q CB -1.607 27.137 28.738 0.011 0.000 1.167 116 Q HN 0.685 nan 8.270 nan 0.000 0.418 117 G N -2.074 106.730 108.800 0.006 0.000 2.234 117 G HA2 -0.330 3.656 3.960 0.044 0.000 0.260 117 G HA3 -0.330 3.656 3.960 0.044 0.000 0.260 117 G C 0.267 175.178 174.900 0.018 0.000 0.987 117 G CA 0.140 45.245 45.100 0.008 0.000 0.625 117 G HN 1.176 nan 8.290 nan 0.000 0.532 118 A N 1.347 124.181 122.820 0.023 0.000 2.409 118 A HA 0.671 5.017 4.320 0.044 0.000 0.262 118 A C -1.557 176.048 177.584 0.035 0.000 1.113 118 A CA -0.626 51.428 52.037 0.027 0.000 0.790 118 A CB 0.415 19.432 19.000 0.027 0.000 1.046 118 A HN 0.228 nan 8.150 nan 0.000 0.496 119 P HA 0.400 nan 4.420 nan 0.000 0.278 119 P C -0.487 176.839 177.300 0.043 0.000 1.238 119 P CA -0.368 62.757 63.100 0.042 0.000 0.794 119 P CB 0.586 32.309 31.700 0.038 0.000 0.955 120 L N 1.688 122.942 121.223 0.051 0.000 2.464 120 L HA 0.241 4.607 4.340 0.044 0.000 0.264 120 L C 0.656 177.552 176.870 0.043 0.000 1.199 120 L CA -0.462 54.407 54.840 0.048 0.000 0.818 120 L CB -0.020 42.072 42.059 0.054 0.000 1.102 120 L HN 0.175 nan 8.230 nan 0.000 0.473 121 L N 2.061 123.305 121.223 0.036 0.000 2.334 121 L HA 0.373 4.739 4.340 0.044 0.000 0.277 121 L C -1.648 175.240 176.870 0.030 0.000 1.075 121 L CA -1.819 53.039 54.840 0.030 0.000 0.804 121 L CB 0.929 43.001 42.059 0.023 0.000 1.174 121 L HN 0.478 nan 8.230 nan 0.000 0.438 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.120 63.100 0.034 0.000 0.800 122 P CB 0.000 31.722 31.700 0.037 0.000 0.726