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_D DATA FIRST_RESID 41 DATA SEQUENCE APESFDEVYK GRRIQGRPAX XXXXXXEHGG 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 0.000 177.686 177.584 0.170 0.000 1.274 41 A CA 0.000 52.130 52.037 0.155 0.000 0.836 41 A CB 0.000 19.106 19.000 0.176 0.000 0.831 42 P HA 0.305 nan 4.420 nan 0.000 0.269 42 P C 0.529 177.934 177.300 0.175 0.000 1.217 42 P CA -0.211 62.963 63.100 0.125 0.000 0.783 42 P CB 0.384 32.030 31.700 -0.090 0.000 0.898 43 E N -0.264 120.003 120.200 0.110 0.000 4.252 43 E HA 0.182 4.532 4.350 0.000 0.000 0.504 43 E C -0.242 176.545 176.600 0.311 0.000 1.537 43 E CA 0.398 56.894 56.400 0.159 0.000 3.138 43 E CB -0.021 29.732 29.700 0.089 0.000 1.223 43 E HN 0.319 nan 8.360 nan 0.000 0.580 44 S N -1.018 114.868 115.700 0.311 0.000 2.548 44 S HA 0.456 4.926 4.470 0.000 0.000 0.278 44 S C -1.515 173.307 174.600 0.369 0.000 1.150 44 S CA -0.729 57.667 58.200 0.327 0.000 0.907 44 S CB 0.443 63.718 63.200 0.125 0.000 1.108 44 S HN 0.455 nan 8.310 nan 0.000 0.459 45 F N 0.442 120.413 119.950 0.035 0.000 2.894 45 F HA 0.895 5.422 4.527 -0.000 0.000 0.332 45 F C -1.030 174.772 175.800 0.004 0.000 1.192 45 F CA -0.807 57.200 58.000 0.012 0.000 0.980 45 F CB 1.297 40.300 39.000 0.004 0.000 1.448 45 F HN 0.460 nan 8.300 nan 0.000 0.514 46 D N 0.752 121.228 120.400 0.127 0.000 2.508 46 D HA 0.101 4.741 4.640 0.000 0.000 0.162 46 D C -1.875 174.486 176.300 0.103 0.000 1.175 46 D CA 0.029 54.037 54.000 0.013 0.000 1.295 46 D CB 0.830 41.596 40.800 -0.057 0.000 1.603 46 D HN 0.959 nan 8.370 nan 0.000 0.645 47 E N 0.900 121.199 120.200 0.165 0.000 2.433 47 E HA 0.491 4.841 4.350 0.000 0.000 0.278 47 E C -1.464 175.226 176.600 0.150 0.000 0.976 47 E CA -0.833 55.651 56.400 0.140 0.000 0.793 47 E CB 1.916 31.704 29.700 0.147 0.000 1.311 47 E HN -0.024 nan 8.360 nan 0.000 0.460 48 V N 3.062 123.051 119.914 0.124 0.000 2.304 48 V HA 0.136 4.256 4.120 0.000 0.000 0.262 48 V C -1.037 175.162 176.094 0.174 0.000 1.061 48 V CA -0.489 61.884 62.300 0.122 0.000 0.872 48 V CB -0.324 31.541 31.823 0.071 0.000 1.077 48 V HN 0.529 nan 8.190 nan 0.000 0.480 49 Y N 5.323 125.656 120.300 0.054 0.000 2.404 49 Y HA 0.467 5.017 4.550 -0.000 0.000 0.344 49 Y C 0.641 176.561 175.900 0.033 0.000 0.970 49 Y CA -1.663 56.462 58.100 0.040 0.000 1.180 49 Y CB 0.324 38.810 38.460 0.044 0.000 1.138 49 Y HN 0.716 nan 8.280 nan 0.000 0.510 50 K N 4.933 125.145 120.400 -0.315 0.000 3.619 50 K HA -0.170 4.150 4.320 0.000 0.000 0.275 50 K C 0.943 177.442 176.600 -0.167 0.000 0.993 50 K CA 0.931 57.005 56.287 -0.354 0.000 0.787 50 K CB -1.344 30.761 32.500 -0.658 0.000 1.431 50 K HN 1.268 nan 8.250 nan 0.000 0.451 51 G N 0.003 108.759 108.800 -0.074 0.000 2.216 51 G HA2 -0.402 3.558 3.960 0.000 0.000 0.269 51 G HA3 -0.402 3.558 3.960 0.000 0.000 0.269 51 G C 0.083 174.972 174.900 -0.018 0.000 0.981 51 G CA 1.127 46.205 45.100 -0.036 0.000 0.658 51 G HN 0.463 nan 8.290 nan 0.000 0.539 52 R N -0.269 120.220 120.500 -0.018 0.000 2.445 52 R HA 0.504 4.845 4.340 0.000 0.000 0.308 52 R C 0.281 176.623 176.300 0.070 0.000 0.961 52 R CA -0.997 55.115 56.100 0.020 0.000 0.862 52 R CB 1.154 31.460 30.300 0.011 0.000 1.144 52 R HN 0.245 nan 8.270 nan 0.000 0.447 53 R N 4.236 124.776 120.500 0.068 0.000 2.296 53 R HA 0.180 4.520 4.340 0.000 0.000 0.323 53 R C -0.383 175.984 176.300 0.112 0.000 1.067 53 R CA 0.073 56.222 56.100 0.081 0.000 0.946 53 R CB -0.024 30.305 30.300 0.048 0.000 0.991 53 R HN 0.633 nan 8.270 nan 0.000 0.448 54 I N 0.797 121.462 120.570 0.158 0.000 2.433 54 I HA 0.489 4.660 4.170 0.000 0.000 0.292 54 I C -0.897 175.277 176.117 0.096 0.000 1.001 54 I CA -1.026 60.396 61.300 0.205 0.000 1.119 54 I CB 2.136 40.350 38.000 0.356 0.000 1.289 54 I HN 0.607 nan 8.210 nan 0.000 0.438 55 Q N 3.786 123.511 119.800 -0.124 0.000 2.421 55 Q HA 0.837 5.177 4.340 0.000 0.000 0.280 55 Q C -0.703 174.693 176.000 -1.007 0.000 1.085 55 Q CA -1.099 54.392 55.803 -0.520 0.000 0.807 55 Q CB 2.898 31.473 28.738 -0.271 0.000 1.405 55 Q HN 1.002 nan 8.270 nan 0.000 0.419 56 G N 0.995 108.955 108.800 -1.401 0.000 2.733 56 G HA2 0.759 4.719 3.960 0.000 0.000 0.297 56 G HA3 0.759 4.719 3.960 0.000 0.000 0.297 56 G C -1.741 172.858 174.900 -0.500 0.000 1.422 56 G CA -0.580 43.961 45.100 -0.931 0.000 0.942 56 G HN 0.553 nan 8.290 nan 0.000 0.510 57 R N 1.455 121.556 120.500 -0.664 0.000 3.329 57 R HA 0.262 4.602 4.340 0.000 0.000 0.251 57 R C -3.444 172.200 176.300 -1.093 0.000 1.023 57 R CA -1.061 54.633 56.100 -0.677 0.000 1.009 57 R CB 1.497 31.582 30.300 -0.359 0.000 1.250 57 R HN 0.464 nan 8.270 nan 0.000 0.518 58 P HA 0.218 nan 4.420 nan 0.000 0.270 58 P C -0.750 176.404 177.300 -0.244 0.000 1.227 58 P CA -0.056 62.779 63.100 -0.441 0.000 0.788 58 P CB 0.764 32.420 31.700 -0.072 0.000 0.926 68 H N 2.205 121.303 119.070 0.047 0.000 2.736 68 H HA 0.607 5.163 4.556 0.000 0.000 0.271 68 H C 0.262 175.626 175.328 0.059 0.000 1.184 68 H CA 0.680 56.756 56.048 0.047 0.000 1.378 68 H CB 1.636 31.415 29.762 0.030 0.000 1.428 68 H HN 0.822 nan 8.280 nan 0.000 0.500 69 G N 0.272 109.158 108.800 0.143 0.000 2.354 69 G HA2 0.386 4.346 3.960 0.000 0.000 0.582 69 G HA3 0.386 4.346 3.960 0.000 0.000 0.582 69 G C 0.093 175.067 174.900 0.123 0.000 1.316 69 G CA -0.326 44.848 45.100 0.125 0.000 0.995 69 G HN 1.109 nan 8.290 nan 0.000 0.573 70 G N -1.841 107.029 108.800 0.116 0.000 1.844 70 G HA2 0.575 4.535 3.960 0.000 0.000 0.177 70 G HA3 0.575 4.535 3.960 0.000 0.000 0.177 70 G C 1.298 176.288 174.900 0.150 0.000 1.010 70 G CA 1.667 46.848 45.100 0.135 0.000 1.257 70 G HN 2.867 nan 8.290 nan 0.000 0.428 71 G N -1.525 107.393 108.800 0.196 0.000 4.106 71 G HA2 0.427 4.387 3.960 0.000 0.000 0.220 71 G HA3 0.427 4.387 3.960 0.000 0.000 0.220 71 G C -0.345 174.741 174.900 0.309 0.000 0.853 71 G CA 0.767 45.996 45.100 0.216 0.000 0.920 71 G HN 1.548 nan 8.290 nan 0.000 0.715 72 Y N 0.224 120.615 120.300 0.151 0.000 2.670 72 Y HA 0.679 5.229 4.550 -0.000 0.000 0.334 72 Y C -1.451 174.467 175.900 0.029 0.000 1.185 72 Y CA -0.868 57.280 58.100 0.080 0.000 1.053 72 Y CB 1.960 40.446 38.460 0.043 0.000 1.298 72 Y HN 0.008 nan 8.280 nan 0.000 0.459 73 E N 1.841 121.948 120.200 -0.154 0.000 2.291 73 E HA 0.551 4.901 4.350 0.000 0.000 0.276 73 E C -1.850 174.772 176.600 0.037 0.000 0.896 73 E CA -0.650 55.747 56.400 -0.005 0.000 0.774 73 E CB 2.603 32.343 29.700 0.067 0.000 1.227 73 E HN 0.344 nan 8.360 nan 0.000 0.413 74 V N 3.284 123.226 119.914 0.046 0.000 2.815 74 V HA 0.598 4.718 4.120 0.000 0.000 0.314 74 V C -1.023 175.054 176.094 -0.029 0.000 1.064 74 V CA -0.585 61.752 62.300 0.063 0.000 0.952 74 V CB 1.363 33.228 31.823 0.070 0.000 1.020 74 V HN 0.530 nan 8.190 nan 0.000 0.439 75 F N 1.620 121.521 119.950 -0.082 0.000 2.573 75 F HA 0.601 5.128 4.527 0.000 0.000 0.316 75 F C -0.364 175.427 175.800 -0.016 0.000 1.148 75 F CA -0.668 57.302 58.000 -0.051 0.000 0.940 75 F CB 2.154 41.103 39.000 -0.085 0.000 1.214 75 F HN 0.136 nan 8.300 nan 0.000 0.448 76 V N 3.395 123.391 119.914 0.138 0.000 2.417 76 V HA 0.304 4.424 4.120 0.000 0.000 0.291 76 V C 0.167 176.326 176.094 0.109 0.000 1.024 76 V CA -0.656 61.716 62.300 0.119 0.000 0.861 76 V CB 1.398 33.274 31.823 0.087 0.000 0.985 76 V HN 0.860 nan 8.190 nan 0.000 0.436 77 D N 3.636 124.094 120.400 0.097 0.000 2.778 77 D HA -0.253 4.387 4.640 0.000 0.000 0.192 77 D C 1.306 177.653 176.300 0.078 0.000 1.100 77 D CA 2.709 56.752 54.000 0.071 0.000 1.025 77 D CB -0.785 40.046 40.800 0.052 0.000 1.093 77 D HN 1.177 nan 8.370 nan 0.000 0.400 78 G N -2.714 106.164 108.800 0.130 0.000 3.609 78 G HA2 0.027 3.987 3.960 0.000 0.000 0.219 78 G HA3 0.027 3.987 3.960 0.000 0.000 0.219 78 G C 0.006 175.065 174.900 0.266 0.000 0.951 78 G CA 0.152 45.347 45.100 0.158 0.000 0.867 78 G HN 0.437 nan 8.290 nan 0.000 0.478 79 V N 1.866 121.876 119.914 0.161 0.000 2.617 79 V HA 0.538 4.658 4.120 0.000 0.000 0.298 79 V C 0.474 176.450 176.094 -0.196 0.000 1.048 79 V CA -0.663 61.665 62.300 0.047 0.000 0.964 79 V CB 1.808 33.631 31.823 -0.001 0.000 1.004 79 V HN 0.317 nan 8.190 nan 0.000 0.466 80 Q N 2.373 121.847 119.800 -0.544 0.000 2.296 80 Q HA 0.265 4.605 4.340 0.000 0.000 0.263 80 Q C -0.795 174.956 176.000 -0.415 0.000 1.026 80 Q CA -0.586 54.607 55.803 -1.016 0.000 0.912 80 Q CB 1.027 29.137 28.738 -1.046 0.000 1.198 80 Q HN 0.655 nan 8.270 nan 0.000 0.407 81 L N 6.252 127.291 121.223 -0.307 0.000 2.312 81 L HA 0.135 4.475 4.340 0.000 0.000 0.287 81 L C -0.152 176.688 176.870 -0.051 0.000 1.091 81 L CA -0.127 54.653 54.840 -0.100 0.000 0.846 81 L CB 0.390 42.428 42.059 -0.034 0.000 1.219 81 L HN 0.573 nan 8.230 nan 0.000 0.439 82 H N 5.351 124.375 119.070 -0.077 0.000 3.107 82 H HA 0.249 4.805 4.556 0.000 0.000 0.301 82 H C -0.796 174.558 175.328 0.044 0.000 0.981 82 H CA 0.514 56.548 56.048 -0.023 0.000 1.443 82 H CB 0.588 30.340 29.762 -0.017 0.000 1.479 82 H HN 0.617 nan 8.280 nan 0.000 0.564 83 V N 3.263 122.925 119.914 -0.420 0.000 3.166 83 V HA 0.631 4.751 4.120 0.000 0.000 0.317 83 V C -0.100 175.866 176.094 -0.214 0.000 1.136 83 V CA -1.210 60.970 62.300 -0.200 0.000 1.035 83 V CB 2.513 34.354 31.823 0.031 0.000 1.110 83 V HN 0.760 nan 8.190 nan 0.000 0.450 84 M N 1.843 121.513 119.600 0.117 0.000 2.284 84 M HA 0.445 4.925 4.480 0.000 0.000 0.281 84 M C -0.999 175.214 176.300 -0.144 0.000 1.083 84 M CA -0.374 54.939 55.300 0.023 0.000 0.965 84 M CB 2.556 35.135 32.600 -0.035 0.000 1.717 84 M HN 0.936 nan 8.290 nan 0.000 0.479 85 R N 2.809 122.945 120.500 -0.607 0.000 2.349 85 R HA 0.408 4.748 4.340 0.000 0.000 0.299 85 R C -0.801 175.125 176.300 -0.623 0.000 1.027 85 R CA -0.359 54.955 56.100 -1.310 0.000 0.958 85 R CB 0.905 30.200 30.300 -1.675 0.000 1.047 85 R HN 0.660 nan 8.270 nan 0.000 0.468 86 N N 1.646 120.017 118.700 -0.547 0.000 2.495 86 N HA 0.124 4.864 4.740 0.000 0.000 0.280 86 N C 0.633 175.984 175.510 -0.266 0.000 1.168 86 N CA 0.220 53.082 53.050 -0.314 0.000 0.978 86 N CB 1.638 39.978 38.487 -0.244 0.000 1.191 86 N HN 0.722 nan 8.380 nan 0.000 0.497 87 A N 0.678 123.393 122.820 -0.174 0.000 2.032 87 A HA -0.219 4.101 4.320 0.000 0.000 0.221 87 A C 1.238 178.745 177.584 -0.128 0.000 1.165 87 A CA 2.040 53.998 52.037 -0.132 0.000 0.645 87 A CB -0.403 18.544 19.000 -0.088 0.000 0.807 87 A HN 0.784 nan 8.150 nan 0.000 0.453 88 D N -2.728 117.590 120.400 -0.138 0.000 2.339 88 D HA 0.289 4.929 4.640 0.000 0.000 0.217 88 D C 1.169 177.386 176.300 -0.138 0.000 1.050 88 D CA 1.035 54.966 54.000 -0.115 0.000 0.856 88 D CB -0.388 40.356 40.800 -0.093 0.000 0.922 88 D HN 0.777 nan 8.370 nan 0.000 0.518 89 G N 0.175 108.846 108.800 -0.216 0.000 2.234 89 G HA2 -0.295 3.665 3.960 0.000 0.000 0.235 89 G HA3 -0.295 3.665 3.960 0.000 0.000 0.235 89 G C 0.522 175.213 174.900 -0.348 0.000 0.997 89 G CA 0.402 45.349 45.100 -0.256 0.000 0.623 89 G HN 0.802 nan 8.290 nan 0.000 0.514 90 S N -0.806 114.726 115.700 -0.280 0.000 2.608 90 S HA 0.624 5.094 4.470 0.000 0.000 0.261 90 S C -0.113 174.245 174.600 -0.403 0.000 1.314 90 S CA 0.138 58.214 58.200 -0.206 0.000 0.992 90 S CB 1.113 64.248 63.200 -0.107 0.000 0.935 90 S HN 0.575 nan 8.310 nan 0.000 0.564 91 W N 0.130 121.368 121.300 -0.103 0.000 2.799 91 W HA 0.770 5.430 4.660 0.000 0.000 0.349 91 W C -0.233 176.222 176.519 -0.108 0.000 1.100 91 W CA -0.972 56.305 57.345 -0.114 0.000 1.174 91 W CB 1.420 30.803 29.460 -0.128 0.000 1.427 91 W HN 0.842 nan 8.180 nan 0.000 0.547 92 I N -0.706 119.966 120.570 0.170 0.000 3.102 92 I HA 0.815 4.985 4.170 0.000 0.000 0.310 92 I C -0.639 175.527 176.117 0.080 0.000 1.246 92 I CA -0.920 60.409 61.300 0.049 0.000 0.979 92 I CB 1.989 39.921 38.000 -0.113 0.000 1.267 92 I HN 0.276 nan 8.210 nan 0.000 0.451 93 S N 1.318 117.058 115.700 0.067 0.000 2.709 93 S HA 0.456 4.927 4.470 0.000 0.000 0.302 93 S C 0.380 175.063 174.600 0.138 0.000 1.127 93 S CA -0.100 58.149 58.200 0.081 0.000 0.905 93 S CB 2.077 65.320 63.200 0.073 0.000 1.151 93 S HN 0.803 nan 8.310 nan 0.000 0.510 94 V N 2.122 122.145 119.914 0.182 0.000 2.515 94 V HA 0.077 4.197 4.120 0.000 0.000 0.250 94 V C 1.406 177.572 176.094 0.120 0.000 1.058 94 V CA 2.132 64.552 62.300 0.200 0.000 1.064 94 V CB 0.227 32.166 31.823 0.193 0.000 0.675 94 V HN 0.665 nan 8.190 nan 0.000 0.461 95 V N 0.182 120.159 119.914 0.105 0.000 3.249 95 V HA 0.449 4.569 4.120 0.000 0.000 0.338 95 V C 0.573 176.730 176.094 0.105 0.000 1.363 95 V CA 0.939 63.294 62.300 0.092 0.000 1.205 95 V CB 0.298 32.164 31.823 0.073 0.000 1.164 95 V HN 0.627 nan 8.190 nan 0.000 0.458 96 S N -1.225 114.547 115.700 0.120 0.000 3.040 96 S HA 0.086 4.556 4.470 0.000 0.000 0.135 96 S C 0.521 175.179 174.600 0.097 0.000 0.857 96 S CA -0.052 58.223 58.200 0.125 0.000 0.850 96 S CB -0.605 62.652 63.200 0.095 0.000 1.514 96 S HN 0.779 nan 8.310 nan 0.000 0.622 97 H N 0.740 119.776 119.070 -0.056 0.000 2.546 97 H HA 0.203 4.759 4.556 0.000 0.000 0.277 97 H C 0.568 175.673 175.328 -0.372 0.000 1.004 97 H CA 1.700 57.596 56.048 -0.252 0.000 1.231 97 H CB 0.133 29.643 29.762 -0.419 0.000 1.382 97 H HN 0.675 nan 8.280 nan 0.000 0.580 98 Y N -1.258 119.063 120.300 0.036 0.000 2.531 98 Y HA 0.216 4.765 4.550 -0.000 0.000 0.249 98 Y C 0.156 176.040 175.900 -0.026 0.000 1.168 98 Y CA -0.461 57.630 58.100 -0.015 0.000 1.226 98 Y CB 0.756 39.261 38.460 0.075 0.000 1.177 98 Y HN 0.155 nan 8.280 nan 0.000 0.527 99 D N 1.278 121.730 120.400 0.086 0.000 2.456 99 D HA 0.262 4.902 4.640 0.000 0.000 0.287 99 D C -2.835 173.477 176.300 0.020 0.000 1.186 99 D CA -2.220 51.815 54.000 0.059 0.000 0.916 99 D CB 0.938 41.782 40.800 0.074 0.000 1.029 99 D HN -0.064 nan 8.370 nan 0.000 0.498 100 P HA -0.010 nan 4.420 nan 0.000 0.262 100 P C -0.412 176.893 177.300 0.008 0.000 1.182 100 P CA -0.118 62.972 63.100 -0.016 0.000 0.761 100 P CB 0.764 32.437 31.700 -0.045 0.000 0.795 101 V N 1.676 121.613 119.914 0.038 0.000 2.914 101 V HA 0.531 4.651 4.120 0.000 0.000 0.314 101 V C -1.879 174.262 176.094 0.078 0.000 1.084 101 V CA -2.341 59.982 62.300 0.039 0.000 0.963 101 V CB 1.956 33.795 31.823 0.027 0.000 1.025 101 V HN 0.248 nan 8.190 nan 0.000 0.432 102 P HA -0.046 nan 4.420 nan 0.000 0.218 102 P C 0.601 178.001 177.300 0.167 0.000 1.148 102 P CA 2.037 65.178 63.100 0.068 0.000 0.822 102 P CB -0.040 31.668 31.700 0.013 0.000 0.784 103 T N -7.053 107.559 114.554 0.098 0.000 2.864 103 T HA 0.458 4.808 4.350 0.000 0.000 0.299 103 T C -2.627 171.853 174.700 -0.367 0.000 1.166 103 T CA -2.038 60.036 62.100 -0.042 0.000 1.007 103 T CB 1.878 70.654 68.868 -0.152 0.000 1.219 103 T HN -0.325 nan 8.240 nan 0.000 0.506 104 P HA 0.030 nan 4.420 nan 0.000 0.218 104 P C 1.557 178.618 177.300 -0.397 0.000 1.149 104 P CA 0.655 63.280 63.100 -0.791 0.000 0.817 104 P CB 0.114 31.188 31.700 -1.044 0.000 0.785 105 R N -0.021 120.067 120.500 -0.687 0.000 2.081 105 R HA -0.115 4.225 4.340 0.000 0.000 0.235 105 R C 2.111 178.093 176.300 -0.530 0.000 1.131 105 R CA 1.668 57.080 56.100 -1.147 0.000 0.960 105 R CB -0.814 28.746 30.300 -1.233 0.000 0.856 105 R HN 0.078 nan 8.270 nan 0.000 0.436 106 A N 0.599 123.204 122.820 -0.358 0.000 1.902 106 A HA -0.113 4.207 4.320 0.000 0.000 0.217 106 A C 2.333 179.840 177.584 -0.129 0.000 1.181 106 A CA 1.670 53.577 52.037 -0.217 0.000 0.623 106 A CB -0.798 18.117 19.000 -0.141 0.000 0.818 106 A HN 0.525 nan 8.150 nan 0.000 0.443 107 A N 0.018 122.774 122.820 -0.107 0.000 1.865 107 A HA 0.090 4.410 4.320 0.000 0.000 0.217 107 A C 2.562 180.150 177.584 0.007 0.000 1.191 107 A CA 2.488 54.508 52.037 -0.028 0.000 0.623 107 A CB -1.233 17.748 19.000 -0.031 0.000 0.826 107 A HN 1.138 nan 8.150 nan 0.000 0.444 108 A N -0.375 122.456 122.820 0.018 0.000 1.883 108 A HA -0.215 4.105 4.320 0.000 0.000 0.217 108 A C 2.283 179.939 177.584 0.120 0.000 1.186 108 A CA 1.744 53.854 52.037 0.122 0.000 0.624 108 A CB -0.541 18.645 19.000 0.309 0.000 0.822 108 A HN 0.561 nan 8.150 nan 0.000 0.444 109 R N -0.770 119.739 120.500 0.016 0.000 2.073 109 R HA -0.081 4.259 4.340 0.000 0.000 0.234 109 R C 2.520 178.919 176.300 0.165 0.000 1.134 109 R CA 1.196 57.313 56.100 0.029 0.000 0.952 109 R CB -0.543 29.490 30.300 -0.445 0.000 0.850 109 R HN 0.522 nan 8.270 nan 0.000 0.433 110 A N 1.341 124.196 122.820 0.059 0.000 1.940 110 A HA -0.171 4.149 4.320 0.000 0.000 0.219 110 A C 2.357 180.004 177.584 0.104 0.000 1.176 110 A CA 1.849 53.933 52.037 0.078 0.000 0.631 110 A CB -0.560 18.465 19.000 0.042 0.000 0.814 110 A HN 0.427 nan 8.150 nan 0.000 0.446 111 A N -0.474 122.408 122.820 0.104 0.000 1.855 111 A HA 0.021 4.341 4.320 0.000 0.000 0.215 111 A C 2.192 179.839 177.584 0.106 0.000 1.191 111 A CA 1.714 53.809 52.037 0.097 0.000 0.613 111 A CB -1.070 17.983 19.000 0.089 0.000 0.829 111 A HN 0.498 nan 8.150 nan 0.000 0.442 112 V N 0.914 120.917 119.914 0.149 0.000 2.380 112 V HA -0.313 3.807 4.120 0.000 0.000 0.251 112 V C 2.159 178.295 176.094 0.070 0.000 1.063 112 V CA 2.346 64.714 62.300 0.112 0.000 1.055 112 V CB -1.085 30.834 31.823 0.160 0.000 0.657 112 V HN 0.473 nan 8.190 nan 0.000 0.455 113 D N 0.272 120.753 120.400 0.135 0.000 2.120 113 D HA -0.226 4.414 4.640 0.000 0.000 0.191 113 D C 2.180 178.514 176.300 0.057 0.000 0.994 113 D CA 1.967 56.026 54.000 0.097 0.000 0.838 113 D CB -0.442 40.434 40.800 0.126 0.000 0.976 113 D HN 0.713 nan 8.370 nan 0.000 0.447 114 E N 0.839 121.078 120.200 0.065 0.000 2.130 114 E HA -0.174 4.176 4.350 0.000 0.000 0.196 114 E C 2.188 178.812 176.600 0.040 0.000 0.998 114 E CA 1.069 57.501 56.400 0.053 0.000 0.806 114 E CB -0.690 29.048 29.700 0.063 0.000 0.738 114 E HN 0.301 nan 8.360 nan 0.000 0.459 115 L N -0.002 121.245 121.223 0.040 0.000 2.131 115 L HA -0.172 4.168 4.340 0.000 0.000 0.210 115 L C 1.119 177.997 176.870 0.014 0.000 1.092 115 L CA 1.646 56.504 54.840 0.028 0.000 0.759 115 L CB -0.626 41.451 42.059 0.031 0.000 0.903 115 L HN 0.356 nan 8.230 nan 0.000 0.435 116 Q N -0.892 118.911 119.800 0.004 0.000 2.461 116 Q HA -0.304 4.036 4.340 0.000 0.000 0.264 116 Q C 1.010 177.001 176.000 -0.014 0.000 1.085 116 Q CA 0.327 56.124 55.803 -0.009 0.000 1.006 116 Q CB -2.190 26.548 28.738 -0.001 0.000 1.437 116 Q HN 0.735 nan 8.270 nan 0.000 0.514 117 G N -1.775 107.016 108.800 -0.015 0.000 2.195 117 G HA2 -0.184 3.776 3.960 0.000 0.000 0.224 117 G HA3 -0.184 3.776 3.960 0.000 0.000 0.224 117 G C 0.296 175.195 174.900 -0.001 0.000 0.990 117 G CA 0.043 45.135 45.100 -0.013 0.000 0.639 117 G HN 1.106 nan 8.290 nan 0.000 0.514 118 A N 1.105 123.928 122.820 0.005 0.000 2.425 118 A HA 0.666 4.986 4.320 0.000 0.000 0.242 118 A C -1.602 175.990 177.584 0.013 0.000 1.077 118 A CA -0.249 51.794 52.037 0.009 0.000 0.781 118 A CB 0.176 19.183 19.000 0.013 0.000 1.020 118 A HN 0.249 nan 8.150 nan 0.000 0.494 119 P HA 0.453 nan 4.420 nan 0.000 0.286 119 P C -0.804 176.505 177.300 0.015 0.000 1.261 119 P CA -0.398 62.711 63.100 0.015 0.000 0.821 119 P CB 0.721 32.428 31.700 0.013 0.000 1.013 120 L N 2.451 123.683 121.223 0.015 0.000 2.371 120 L HA 0.336 4.676 4.340 0.000 0.000 0.272 120 L C 0.450 177.322 176.870 0.003 0.000 1.124 120 L CA -0.699 54.147 54.840 0.010 0.000 0.816 120 L CB 0.297 42.359 42.059 0.005 0.000 1.129 120 L HN 0.190 nan 8.230 nan 0.000 0.448 121 L N 4.166 125.389 121.223 -0.001 0.000 2.312 121 L HA 0.407 4.747 4.340 0.000 0.000 0.281 121 L C -1.499 175.361 176.870 -0.016 0.000 1.070 121 L CA -1.706 53.131 54.840 -0.005 0.000 0.805 121 L CB 0.868 42.925 42.059 -0.005 0.000 1.174 121 L HN 0.518 nan 8.230 nan 0.000 0.434 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 122 P CB 0.000 31.692 31.700 -0.013 0.000 0.726