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 3bku_1_C DATA FIRST_RESID 51 DATA SEQUENCE QGFAVLSYVY EHEKRDLASR IVSTQHHHHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQRG VRHGHLQCLP KED 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 51 Q HA 0.000 nan 4.340 nan 0.000 0.214 51 Q C 0.000 175.991 176.000 -0.016 0.000 1.003 51 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 51 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 52 G N 0.454 109.223 108.800 -0.051 0.000 2.341 52 G HA2 0.611 4.571 3.960 -0.000 0.000 0.299 52 G HA3 0.611 4.571 3.960 -0.000 0.000 0.299 52 G C -2.007 172.831 174.900 -0.102 0.000 1.274 52 G CA -0.561 44.542 45.100 0.005 0.000 0.853 52 G HN 0.200 nan 8.290 nan 0.000 0.493 53 F N 0.217 120.167 119.950 -0.000 0.000 2.563 53 F HA 0.846 5.373 4.527 -0.000 0.000 0.316 53 F C 0.537 176.338 175.800 0.002 0.000 1.076 53 F CA 0.119 58.121 58.000 0.003 0.000 0.921 53 F CB 2.703 41.706 39.000 0.005 0.000 1.209 53 F HN 0.876 nan 8.300 nan 0.000 0.462 54 A N 1.240 124.179 122.820 0.198 0.000 2.587 54 A HA 0.850 5.170 4.320 -0.000 0.000 0.293 54 A C -2.089 175.558 177.584 0.105 0.000 1.087 54 A CA -0.725 51.378 52.037 0.110 0.000 0.692 54 A CB 1.700 20.730 19.000 0.049 0.000 1.291 54 A HN 0.463 nan 8.150 nan 0.000 0.407 55 V N 1.527 121.480 119.914 0.064 0.000 2.409 55 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 55 V C -1.034 175.085 176.094 0.042 0.000 1.017 55 V CA -0.309 62.029 62.300 0.063 0.000 0.841 55 V CB 1.127 32.989 31.823 0.066 0.000 1.003 55 V HN 0.804 nan 8.190 nan 0.000 0.426 56 L N 6.395 127.662 121.223 0.073 0.000 2.276 56 L HA 0.772 5.112 4.340 -0.000 0.000 0.286 56 L C 0.281 177.225 176.870 0.123 0.000 1.024 56 L CA 0.380 55.288 54.840 0.114 0.000 0.826 56 L CB 1.392 43.552 42.059 0.169 0.000 1.211 56 L HN 0.732 nan 8.230 nan 0.000 0.422 57 S N 3.960 119.739 115.700 0.131 0.000 2.607 57 S HA 0.950 5.420 4.470 -0.000 0.000 0.303 57 S C -0.945 173.744 174.600 0.149 0.000 1.086 57 S CA -0.496 57.711 58.200 0.011 0.000 0.995 57 S CB 1.776 65.011 63.200 0.058 0.000 1.084 57 S HN 0.772 nan 8.310 nan 0.000 0.507 58 Y N -2.730 117.651 120.300 0.135 0.000 2.717 58 Y HA 0.648 5.198 4.550 -0.000 0.000 0.345 58 Y C -1.976 174.049 175.900 0.207 0.000 1.187 58 Y CA -1.527 56.667 58.100 0.158 0.000 1.128 58 Y CB 0.119 38.640 38.460 0.101 0.000 1.360 58 Y HN 0.546 nan 8.280 nan 0.000 0.467 59 V N 2.835 123.017 119.914 0.447 0.000 2.715 59 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 59 V C -1.211 175.191 176.094 0.515 0.000 1.054 59 V CA -0.761 61.778 62.300 0.398 0.000 0.928 59 V CB 1.596 33.608 31.823 0.315 0.000 1.007 59 V HN 1.035 nan 8.190 nan 0.000 0.437 60 Y N -0.053 120.354 120.300 0.177 0.000 2.604 60 Y HA 0.528 5.078 4.550 -0.000 0.000 0.331 60 Y C -0.662 175.294 175.900 0.094 0.000 1.158 60 Y CA -1.543 56.635 58.100 0.130 0.000 1.056 60 Y CB 0.934 39.472 38.460 0.129 0.000 1.330 60 Y HN 0.634 nan 8.280 nan 0.000 0.457 61 E N 1.878 122.048 120.200 -0.049 0.000 2.341 61 E HA 0.063 4.413 4.350 -0.000 0.000 0.256 61 E C 1.359 177.803 176.600 -0.261 0.000 1.125 61 E CA 1.066 57.392 56.400 -0.123 0.000 0.939 61 E CB 0.252 29.953 29.700 0.001 0.000 0.991 61 E HN 1.012 nan 8.360 nan 0.000 0.458 62 H N 2.965 121.799 119.070 -0.394 0.000 2.321 62 H HA -0.150 4.406 4.556 -0.000 0.000 0.295 62 H C 1.412 176.706 175.328 -0.057 0.000 1.102 62 H CA 1.766 57.628 56.048 -0.309 0.000 1.266 62 H CB -0.629 29.066 29.762 -0.113 0.000 1.363 62 H HN 0.647 nan 8.280 nan 0.000 0.492 63 E N 1.045 121.225 120.200 -0.033 0.000 1.775 63 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 63 E C 0.323 176.940 176.600 0.029 0.000 1.191 63 E CA 0.255 56.659 56.400 0.007 0.000 1.048 63 E CB -1.585 28.113 29.700 -0.004 0.000 1.081 63 E HN 1.411 nan 8.360 nan 0.000 0.434 64 K N 2.858 123.294 120.400 0.060 0.000 2.889 64 K HA 0.331 4.651 4.320 -0.000 0.000 0.252 64 K C 1.060 177.710 176.600 0.083 0.000 1.308 64 K CA -0.290 56.040 56.287 0.072 0.000 0.952 64 K CB -0.266 32.291 32.500 0.096 0.000 1.341 64 K HN 0.233 nan 8.250 nan 0.000 0.548 65 R N 1.145 121.682 120.500 0.060 0.000 2.168 65 R HA -0.267 4.073 4.340 -0.000 0.000 0.242 65 R C 1.684 178.012 176.300 0.047 0.000 1.123 65 R CA 2.668 58.800 56.100 0.054 0.000 0.928 65 R CB -0.882 29.440 30.300 0.037 0.000 0.873 65 R HN 0.960 nan 8.270 nan 0.000 0.434 66 D N 0.532 120.953 120.400 0.035 0.000 2.126 66 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 66 D C 2.096 178.409 176.300 0.021 0.000 1.001 66 D CA 1.549 55.562 54.000 0.022 0.000 0.841 66 D CB -0.763 40.047 40.800 0.017 0.000 0.949 66 D HN 0.287 nan 8.370 nan 0.000 0.446 67 L N -0.249 120.999 121.223 0.043 0.000 2.012 67 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 67 L C 2.490 179.373 176.870 0.022 0.000 1.073 67 L CA 1.872 56.739 54.840 0.046 0.000 0.748 67 L CB -0.467 41.661 42.059 0.116 0.000 0.891 67 L HN 0.246 nan 8.230 nan 0.000 0.431 68 A N -1.241 121.625 122.820 0.078 0.000 1.855 68 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 68 A C 2.326 179.910 177.584 -0.000 0.000 1.191 68 A CA 1.796 53.865 52.037 0.054 0.000 0.613 68 A CB -0.867 18.225 19.000 0.152 0.000 0.829 68 A HN 0.485 nan 8.150 nan 0.000 0.442 69 S N -0.444 115.265 115.700 0.016 0.000 2.407 69 S HA -0.232 4.238 4.470 -0.000 0.000 0.235 69 S C 2.382 176.965 174.600 -0.027 0.000 1.036 69 S CA 2.065 60.266 58.200 0.002 0.000 1.013 69 S CB -0.610 62.595 63.200 0.008 0.000 0.820 69 S HN 0.845 nan 8.310 nan 0.000 0.476 70 R N 0.955 121.428 120.500 -0.046 0.000 2.051 70 R HA 0.214 4.554 4.340 -0.000 0.000 0.225 70 R C 2.614 178.850 176.300 -0.107 0.000 1.155 70 R CA 1.556 57.612 56.100 -0.073 0.000 0.945 70 R CB -1.874 28.380 30.300 -0.077 0.000 0.840 70 R HN 0.460 nan 8.270 nan 0.000 0.432 71 I N 1.143 121.627 120.570 -0.144 0.000 2.181 71 I HA -0.037 4.133 4.170 -0.000 0.000 0.247 71 I C 3.006 179.040 176.117 -0.138 0.000 1.081 71 I CA 3.134 64.315 61.300 -0.198 0.000 1.340 71 I CB -1.668 36.147 38.000 -0.308 0.000 1.036 71 I HN 0.659 nan 8.210 nan 0.000 0.417 72 V N -0.537 119.327 119.914 -0.084 0.000 2.220 72 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 72 V C 2.740 178.797 176.094 -0.061 0.000 1.049 72 V CA 3.563 65.842 62.300 -0.035 0.000 1.003 72 V CB -1.380 30.449 31.823 0.010 0.000 0.634 72 V HN 0.651 nan 8.190 nan 0.000 0.444 73 S N -1.042 114.621 115.700 -0.061 0.000 2.469 73 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 73 S C 1.958 176.472 174.600 -0.143 0.000 0.998 73 S CA 2.106 60.259 58.200 -0.078 0.000 0.957 73 S CB -0.553 62.613 63.200 -0.056 0.000 0.764 73 S HN 0.811 nan 8.310 nan 0.000 0.514 74 T N 1.498 115.959 114.554 -0.156 0.000 2.978 74 T HA 0.040 4.390 4.350 -0.000 0.000 0.262 74 T C 1.822 176.381 174.700 -0.233 0.000 1.063 74 T CA 0.825 62.803 62.100 -0.203 0.000 1.140 74 T CB -0.096 68.659 68.868 -0.189 0.000 0.886 74 T HN 0.525 nan 8.240 nan 0.000 0.470 75 Q N 0.190 119.875 119.800 -0.190 0.000 2.096 75 Q HA -0.054 4.286 4.340 -0.000 0.000 0.197 75 Q C 2.628 178.389 176.000 -0.398 0.000 0.964 75 Q CA 1.517 57.212 55.803 -0.180 0.000 0.838 75 Q CB -0.446 28.254 28.738 -0.063 0.000 0.906 75 Q HN 0.874 nan 8.270 nan 0.000 0.444 76 H N -0.952 117.843 119.070 -0.457 0.000 2.545 76 H HA -0.057 4.499 4.556 -0.000 0.000 0.282 76 H C 1.870 176.838 175.328 -0.600 0.000 1.020 76 H CA 1.526 57.036 56.048 -0.896 0.000 1.243 76 H CB -1.481 28.212 29.762 -0.115 0.000 1.377 76 H HN 0.706 nan 8.280 nan 0.000 0.581 77 H N -0.696 118.149 119.070 -0.374 0.000 2.363 77 H HA 0.089 4.645 4.556 -0.000 0.000 0.301 77 H C 1.020 176.309 175.328 -0.064 0.000 1.074 77 H CA 1.019 56.916 56.048 -0.253 0.000 1.354 77 H CB -0.218 29.295 29.762 -0.415 0.000 1.397 77 H HN 0.891 nan 8.280 nan 0.000 0.516 78 H N -0.364 118.595 119.070 -0.184 0.000 2.336 78 H HA 0.196 4.752 4.556 -0.000 0.000 0.230 78 H C 0.453 175.732 175.328 -0.081 0.000 1.426 78 H CA -0.570 55.422 56.048 -0.094 0.000 1.359 78 H CB 0.418 30.145 29.762 -0.058 0.000 1.555 78 H HN 0.554 nan 8.280 nan 0.000 0.512 79 H N 1.136 120.270 119.070 0.106 0.000 2.352 79 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 79 H C 0.972 176.325 175.328 0.042 0.000 1.097 79 H CA 1.315 57.399 56.048 0.059 0.000 1.311 79 H CB 0.250 30.036 29.762 0.040 0.000 1.377 79 H HN 0.663 nan 8.280 nan 0.000 0.504 80 D N 0.590 121.088 120.400 0.164 0.000 2.417 80 D HA -0.111 4.528 4.640 -0.000 0.000 0.225 80 D C 1.623 177.939 176.300 0.026 0.000 0.983 80 D CA 0.391 54.432 54.000 0.070 0.000 0.949 80 D CB 0.108 40.928 40.800 0.034 0.000 0.879 80 D HN 0.257 nan 8.370 nan 0.000 0.520 81 L N -0.034 121.216 121.223 0.045 0.000 2.316 81 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 81 L C 1.225 178.105 176.870 0.017 0.000 1.070 81 L CA 0.409 55.255 54.840 0.010 0.000 0.820 81 L CB -0.222 41.858 42.059 0.036 0.000 0.992 81 L HN -0.205 nan 8.230 nan 0.000 0.466 82 S N -0.801 114.936 115.700 0.061 0.000 2.516 82 S HA 0.166 4.636 4.470 -0.000 0.000 0.282 82 S C 1.107 175.741 174.600 0.057 0.000 1.286 82 S CA -0.297 57.946 58.200 0.072 0.000 1.066 82 S CB 0.898 64.164 63.200 0.110 0.000 0.884 82 S HN 0.035 nan 8.310 nan 0.000 0.491 83 V N 4.468 124.418 119.914 0.061 0.000 2.521 83 V HA 0.524 4.644 4.120 -0.000 0.000 0.239 83 V C 0.912 177.044 176.094 0.064 0.000 1.053 83 V CA 1.226 63.568 62.300 0.070 0.000 1.073 83 V CB -0.365 31.533 31.823 0.126 0.000 0.746 83 V HN 1.060 nan 8.190 nan 0.000 0.476 84 A N -1.150 121.709 122.820 0.064 0.000 2.599 84 A HA 0.665 4.985 4.320 -0.000 0.000 0.294 84 A C -0.757 176.848 177.584 0.035 0.000 1.055 84 A CA -0.291 51.770 52.037 0.039 0.000 0.683 84 A CB 1.376 20.392 19.000 0.026 0.000 1.278 84 A HN 0.088 nan 8.150 nan 0.000 0.412 85 T N 1.101 115.657 114.554 0.004 0.000 2.876 85 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 85 T C -1.217 173.430 174.700 -0.088 0.000 1.014 85 T CA -0.365 61.736 62.100 0.002 0.000 0.986 85 T CB 1.435 70.343 68.868 0.067 0.000 1.021 85 T HN 0.863 nan 8.240 nan 0.000 0.458 86 L N 2.758 123.959 121.223 -0.036 0.000 2.346 86 L HA 0.545 4.884 4.340 -0.000 0.000 0.276 86 L C -1.028 175.891 176.870 0.082 0.000 1.006 86 L CA -0.354 54.449 54.840 -0.062 0.000 0.817 86 L CB 1.206 43.247 42.059 -0.029 0.000 1.272 86 L HN 0.759 nan 8.230 nan 0.000 0.421 87 H N 3.580 122.610 119.070 -0.067 0.000 2.538 87 H HA 0.770 5.326 4.556 -0.000 0.000 0.353 87 H C -1.257 173.969 175.328 -0.170 0.000 1.109 87 H CA -1.191 54.791 56.048 -0.112 0.000 1.192 87 H CB 2.171 31.863 29.762 -0.117 0.000 1.555 87 H HN 0.357 nan 8.280 nan 0.000 0.518 88 V N 3.521 123.390 119.914 -0.076 0.000 2.668 88 V HA 0.050 4.169 4.120 -0.000 0.000 0.304 88 V C -0.451 175.539 176.094 -0.173 0.000 1.071 88 V CA -0.954 61.269 62.300 -0.127 0.000 0.894 88 V CB 1.588 33.379 31.823 -0.054 0.000 1.008 88 V HN 0.831 nan 8.190 nan 0.000 0.425 89 H N 5.489 124.549 119.070 -0.017 0.000 2.955 89 H HA 0.269 4.825 4.556 -0.000 0.000 0.290 89 H C 1.046 176.335 175.328 -0.065 0.000 1.047 89 H CA 0.324 56.342 56.048 -0.050 0.000 1.484 89 H CB 1.243 30.980 29.762 -0.041 0.000 1.501 89 H HN 0.780 nan 8.280 nan 0.000 0.521 90 I N 0.187 120.774 120.570 0.029 0.000 3.783 90 I HA 0.094 4.264 4.170 -0.000 0.000 0.310 90 I C 0.116 176.202 176.117 -0.051 0.000 1.274 90 I CA -0.039 61.247 61.300 -0.023 0.000 1.294 90 I CB 0.261 38.236 38.000 -0.042 0.000 1.051 90 I HN 0.392 nan 8.210 nan 0.000 0.435 91 N N -1.676 116.992 118.700 -0.053 0.000 3.622 91 N HA 0.143 4.883 4.740 -0.000 0.000 0.352 91 N C 0.561 175.975 175.510 -0.160 0.000 1.559 91 N CA -0.614 52.344 53.050 -0.153 0.000 0.801 91 N CB 0.051 38.468 38.487 -0.117 0.000 2.399 91 N HN -0.176 nan 8.380 nan 0.000 0.545 92 H N -0.794 118.254 119.070 -0.037 0.000 2.423 92 H HA 0.104 4.660 4.556 -0.000 0.000 0.297 92 H C 0.039 175.325 175.328 -0.070 0.000 1.075 92 H CA 1.556 57.566 56.048 -0.064 0.000 1.342 92 H CB 0.095 29.828 29.762 -0.048 0.000 1.395 92 H HN 0.502 nan 8.280 nan 0.000 0.530 93 D N 0.056 120.494 120.400 0.064 0.000 2.716 93 D HA -0.002 4.638 4.640 -0.000 0.000 0.273 93 D C 0.012 176.293 176.300 -0.032 0.000 1.024 93 D CA 0.138 54.146 54.000 0.013 0.000 0.944 93 D CB 0.360 41.174 40.800 0.023 0.000 1.186 93 D HN 0.187 nan 8.370 nan 0.000 0.485 94 D N 0.917 121.302 120.400 -0.026 0.000 2.345 94 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 94 D C 0.248 176.506 176.300 -0.069 0.000 1.108 94 D CA -0.038 53.924 54.000 -0.063 0.000 0.894 94 D CB 1.297 42.092 40.800 -0.009 0.000 1.203 94 D HN 0.147 nan 8.370 nan 0.000 0.430 95 C N 2.062 121.247 119.300 -0.192 0.000 2.397 95 C HA 0.642 5.102 4.460 -0.000 0.000 0.325 95 C C -0.245 174.663 174.990 -0.137 0.000 1.201 95 C CA -1.269 57.647 59.018 -0.170 0.000 1.377 95 C CB -0.210 27.377 27.740 -0.255 0.000 2.038 95 C HN 0.535 nan 8.230 nan 0.000 0.457 96 L N 2.635 123.812 121.223 -0.077 0.000 2.461 96 L HA 0.532 4.872 4.340 -0.000 0.000 0.272 96 L C 0.226 177.054 176.870 -0.069 0.000 1.197 96 L CA 1.118 55.928 54.840 -0.049 0.000 0.836 96 L CB 0.467 42.495 42.059 -0.051 0.000 1.105 96 L HN 0.961 nan 8.230 nan 0.000 0.477 97 E N 3.989 124.089 120.200 -0.168 0.000 2.263 97 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 97 E C -1.663 174.725 176.600 -0.353 0.000 0.884 97 E CA -0.349 55.901 56.400 -0.251 0.000 0.766 97 E CB 1.020 30.462 29.700 -0.431 0.000 1.196 97 E HN 0.587 nan 8.360 nan 0.000 0.416 98 I N 3.616 124.112 120.570 -0.123 0.000 2.439 98 I HA 0.585 4.755 4.170 -0.000 0.000 0.283 98 I C -0.493 175.618 176.117 -0.010 0.000 1.023 98 I CA -0.822 60.430 61.300 -0.081 0.000 1.100 98 I CB 1.846 39.829 38.000 -0.028 0.000 1.238 98 I HN 0.545 nan 8.210 nan 0.000 0.445 99 A N 6.378 129.207 122.820 0.016 0.000 2.304 99 A HA 0.790 5.110 4.320 -0.000 0.000 0.323 99 A C -0.531 177.101 177.584 0.079 0.000 1.195 99 A CA -0.521 51.559 52.037 0.073 0.000 0.826 99 A CB 1.207 20.283 19.000 0.127 0.000 1.184 99 A HN 0.444 nan 8.150 nan 0.000 0.496 100 V N 3.973 123.937 119.914 0.084 0.000 2.394 100 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 100 V C -0.098 176.062 176.094 0.110 0.000 1.031 100 V CA -0.104 62.263 62.300 0.111 0.000 0.881 100 V CB 0.879 32.776 31.823 0.124 0.000 0.982 100 V HN 0.769 nan 8.190 nan 0.000 0.451 101 L N 4.371 125.658 121.223 0.106 0.000 2.323 101 L HA 0.745 5.085 4.340 -0.000 0.000 0.265 101 L C -0.373 176.447 176.870 -0.083 0.000 1.012 101 L CA -0.761 54.099 54.840 0.032 0.000 0.820 101 L CB 2.077 44.154 42.059 0.030 0.000 1.334 101 L HN 0.522 nan 8.230 nan 0.000 0.427 102 K N 0.583 120.854 120.400 -0.215 0.000 2.535 102 K HA 0.736 5.056 4.320 -0.000 0.000 0.251 102 K C -0.747 175.677 176.600 -0.293 0.000 0.942 102 K CA -0.124 55.863 56.287 -0.500 0.000 0.798 102 K CB 2.259 34.307 32.500 -0.754 0.000 1.267 102 K HN 0.834 nan 8.250 nan 0.000 0.434 103 G N 2.041 110.679 108.800 -0.270 0.000 2.334 103 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.249 103 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.249 103 G C -1.732 173.098 174.900 -0.116 0.000 1.327 103 G CA -0.763 44.240 45.100 -0.162 0.000 0.979 103 G HN 0.574 nan 8.290 nan 0.000 0.471 104 D N 1.604 121.951 120.400 -0.089 0.000 2.346 104 D HA 0.173 4.813 4.640 -0.000 0.000 0.260 104 D C 2.027 178.289 176.300 -0.064 0.000 1.252 104 D CA -0.451 53.507 54.000 -0.071 0.000 0.895 104 D CB 0.589 41.347 40.800 -0.069 0.000 1.097 104 D HN 0.297 nan 8.370 nan 0.000 0.489 105 M N 3.138 122.706 119.600 -0.053 0.000 2.413 105 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 105 M C 1.791 178.055 176.300 -0.060 0.000 1.081 105 M CA 0.845 56.119 55.300 -0.044 0.000 1.047 105 M CB -1.243 31.339 32.600 -0.030 0.000 1.390 105 M HN 0.481 nan 8.290 nan 0.000 0.438 106 G N 0.535 109.288 108.800 -0.079 0.000 2.456 106 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.213 106 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.213 106 G C 0.909 175.732 174.900 -0.128 0.000 1.215 106 G CA 0.573 45.595 45.100 -0.130 0.000 0.805 106 G HN 0.371 nan 8.290 nan 0.000 0.537 107 D N -0.050 120.307 120.400 -0.071 0.000 2.311 107 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 107 D C 2.537 178.865 176.300 0.046 0.000 0.972 107 D CA 0.324 54.321 54.000 -0.005 0.000 0.887 107 D CB 0.139 40.885 40.800 -0.089 0.000 0.915 107 D HN 0.190 nan 8.370 nan 0.000 0.497 108 V N 0.289 120.204 119.914 0.001 0.000 2.244 108 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 108 V C 2.841 178.959 176.094 0.040 0.000 1.042 108 V CA 2.390 64.701 62.300 0.017 0.000 1.006 108 V CB -1.145 30.671 31.823 -0.013 0.000 0.641 108 V HN 0.362 nan 8.190 nan 0.000 0.446 109 Q N -1.203 118.602 119.800 0.008 0.000 2.234 109 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 109 Q C 1.919 177.973 176.000 0.089 0.000 0.980 109 Q CA 2.307 58.118 55.803 0.014 0.000 0.869 109 Q CB -1.205 27.513 28.738 -0.034 0.000 0.912 109 Q HN 0.892 nan 8.270 nan 0.000 0.436 110 H N -2.375 116.704 119.070 0.015 0.000 2.333 110 H HA -0.017 4.539 4.556 -0.000 0.000 0.302 110 H C 2.199 177.546 175.328 0.032 0.000 1.075 110 H CA 1.537 57.602 56.048 0.029 0.000 1.348 110 H CB -0.044 29.750 29.762 0.054 0.000 1.393 110 H HN 0.676 nan 8.280 nan 0.000 0.509 111 F N 0.944 121.013 119.950 0.199 0.000 2.234 111 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 111 F C 2.653 178.466 175.800 0.022 0.000 1.087 111 F CA 0.923 58.976 58.000 0.089 0.000 1.340 111 F CB -1.346 37.738 39.000 0.139 0.000 1.031 111 F HN 0.426 nan 8.300 nan 0.000 0.500 112 A N 1.763 124.611 122.820 0.048 0.000 1.824 112 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 112 A C 2.018 179.598 177.584 -0.007 0.000 1.209 112 A CA 1.874 53.923 52.037 0.020 0.000 0.614 112 A CB -1.458 17.558 19.000 0.026 0.000 0.852 112 A HN 0.594 nan 8.150 nan 0.000 0.447 113 D N 0.242 120.653 120.400 0.019 0.000 2.149 113 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 113 D C 1.456 177.738 176.300 -0.030 0.000 1.001 113 D CA 2.510 56.514 54.000 0.007 0.000 0.849 113 D CB -1.446 39.380 40.800 0.045 0.000 0.939 113 D HN 0.522 nan 8.370 nan 0.000 0.449 114 D N 0.867 121.244 120.400 -0.038 0.000 2.088 114 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 114 D C 2.517 178.741 176.300 -0.126 0.000 0.992 114 D CA 2.787 56.733 54.000 -0.089 0.000 0.831 114 D CB -0.946 39.784 40.800 -0.116 0.000 0.973 114 D HN 0.160 nan 8.370 nan 0.000 0.447 115 V N 0.732 120.555 119.914 -0.153 0.000 2.332 115 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 115 V C 2.817 178.748 176.094 -0.270 0.000 1.055 115 V CA 1.661 63.815 62.300 -0.242 0.000 1.038 115 V CB -0.631 31.018 31.823 -0.290 0.000 0.651 115 V HN 0.558 nan 8.190 nan 0.000 0.450 116 I N 0.753 121.209 120.570 -0.190 0.000 2.091 116 I HA -0.237 3.933 4.170 -0.000 0.000 0.239 116 I C 1.892 177.939 176.117 -0.117 0.000 1.061 116 I CA 1.789 63.005 61.300 -0.140 0.000 1.317 116 I CB -0.456 37.513 38.000 -0.051 0.000 1.031 116 I HN 0.314 nan 8.210 nan 0.000 0.401 117 A N 1.276 124.043 122.820 -0.089 0.000 3.135 117 A HA 0.144 4.463 4.320 -0.000 0.000 0.253 117 A C 0.537 178.066 177.584 -0.091 0.000 1.638 117 A CA -0.017 51.977 52.037 -0.072 0.000 1.295 117 A CB -0.417 18.553 19.000 -0.049 0.000 1.106 117 A HN 0.296 nan 8.150 nan 0.000 0.648 118 Q N 0.075 119.802 119.800 -0.121 0.000 2.738 118 Q HA 0.696 5.036 4.340 -0.000 0.000 0.197 118 Q C 0.348 176.291 176.000 -0.094 0.000 1.012 118 Q CA -0.166 55.561 55.803 -0.127 0.000 0.968 118 Q CB 0.910 29.534 28.738 -0.190 0.000 1.590 118 Q HN 0.620 nan 8.270 nan 0.000 0.490 119 R N -1.253 119.199 120.500 -0.079 0.000 2.664 119 R HA 0.574 4.914 4.340 -0.000 0.000 0.286 119 R C 0.926 177.216 176.300 -0.017 0.000 0.967 119 R CA 0.298 56.372 56.100 -0.043 0.000 0.933 119 R CB 0.201 30.484 30.300 -0.029 0.000 1.146 119 R HN 0.863 nan 8.270 nan 0.000 0.468 120 G N -0.098 108.701 108.800 -0.001 0.000 2.562 120 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.241 120 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.241 120 G C 0.675 175.604 174.900 0.049 0.000 1.120 120 G CA 0.532 45.651 45.100 0.032 0.000 0.673 120 G HN 1.580 nan 8.290 nan 0.000 0.519 121 V N 4.144 124.072 119.914 0.024 0.000 2.546 121 V HA 0.191 4.310 4.120 -0.000 0.000 0.279 121 V C 1.328 177.436 176.094 0.024 0.000 0.968 121 V CA 1.520 63.832 62.300 0.020 0.000 1.157 121 V CB -0.902 30.825 31.823 -0.160 0.000 0.938 121 V HN 0.793 nan 8.190 nan 0.000 0.464 122 R N 3.747 124.291 120.500 0.075 0.000 2.875 122 R HA 0.556 4.896 4.340 -0.000 0.000 0.251 122 R C 0.323 176.638 176.300 0.025 0.000 1.123 122 R CA -0.979 55.071 56.100 -0.083 0.000 1.064 122 R CB 0.619 30.756 30.300 -0.270 0.000 1.205 122 R HN 0.598 nan 8.270 nan 0.000 0.503 123 H N -1.569 117.567 119.070 0.109 0.000 2.731 123 H HA -0.148 4.408 4.556 -0.000 0.000 0.305 123 H C 0.335 175.760 175.328 0.163 0.000 1.132 123 H CA 0.980 57.094 56.048 0.111 0.000 1.148 123 H CB -1.865 27.954 29.762 0.095 0.000 1.379 123 H HN 0.879 nan 8.280 nan 0.000 0.398 124 G N -0.352 108.580 108.800 0.219 0.000 2.544 124 G HA2 0.324 4.284 3.960 -0.000 0.000 0.242 124 G HA3 0.324 4.284 3.960 -0.000 0.000 0.242 124 G C -0.412 174.653 174.900 0.275 0.000 1.247 124 G CA 0.258 45.508 45.100 0.251 0.000 0.840 124 G HN 0.583 nan 8.290 nan 0.000 0.578 125 H N -0.069 119.089 119.070 0.147 0.000 3.140 125 H HA 0.463 5.019 4.556 -0.000 0.000 0.336 125 H C -1.946 173.443 175.328 0.102 0.000 1.142 125 H CA -0.791 55.319 56.048 0.104 0.000 1.308 125 H CB 1.438 31.254 29.762 0.091 0.000 1.970 125 H HN 0.574 nan 8.280 nan 0.000 0.521 126 L N 3.849 124.715 121.223 -0.596 0.000 2.385 126 L HA 0.492 4.832 4.340 -0.000 0.000 0.273 126 L C -1.065 175.479 176.870 -0.544 0.000 0.990 126 L CA -0.255 54.345 54.840 -0.401 0.000 0.821 126 L CB 1.890 43.858 42.059 -0.152 0.000 1.279 126 L HN 0.791 nan 8.230 nan 0.000 0.412 127 Q N 5.092 124.720 119.800 -0.286 0.000 2.456 127 Q HA 0.400 4.740 4.340 -0.000 0.000 0.252 127 Q C -1.408 174.577 176.000 -0.025 0.000 1.042 127 Q CA -0.580 55.154 55.803 -0.116 0.000 0.766 127 Q CB 0.910 29.659 28.738 0.019 0.000 1.196 127 Q HN 0.837 nan 8.270 nan 0.000 0.504 128 C N 3.860 123.149 119.300 -0.018 0.000 2.644 128 C HA 0.339 4.799 4.460 -0.000 0.000 0.417 128 C C 0.201 175.214 174.990 0.040 0.000 1.304 128 C CA -0.380 58.647 59.018 0.015 0.000 2.035 128 C CB -0.350 27.392 27.740 0.003 0.000 2.673 128 C HN 0.744 nan 8.230 nan 0.000 0.602 129 L N 5.974 127.240 121.223 0.072 0.000 2.366 129 L HA 0.323 4.663 4.340 -0.000 0.000 0.266 129 L C -1.866 175.057 176.870 0.089 0.000 1.010 129 L CA -1.380 53.508 54.840 0.081 0.000 0.879 129 L CB 1.067 43.190 42.059 0.106 0.000 1.228 129 L HN 0.514 nan 8.230 nan 0.000 0.439 130 P HA -0.020 nan 4.420 nan 0.000 0.267 130 P C 0.232 177.570 177.300 0.063 0.000 1.201 130 P CA -0.049 63.080 63.100 0.047 0.000 0.775 130 P CB 0.756 32.474 31.700 0.029 0.000 0.854 131 K N -0.314 120.118 120.400 0.055 0.000 2.522 131 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 131 K C 1.233 177.859 176.600 0.044 0.000 1.026 131 K CA 1.161 57.486 56.287 0.063 0.000 1.119 131 K CB -0.979 31.551 32.500 0.050 0.000 0.856 131 K HN 0.743 nan 8.250 nan 0.000 0.513 132 E N 0.811 121.030 120.200 0.033 0.000 3.588 132 E HA 0.471 4.821 4.350 -0.000 0.000 0.213 132 E C 0.219 176.831 176.600 0.019 0.000 1.168 132 E CA 0.166 56.579 56.400 0.023 0.000 1.254 132 E CB -1.632 28.078 29.700 0.016 0.000 1.302 132 E HN 0.940 nan 8.360 nan 0.000 0.429 133 D N 0.000 120.413 120.400 0.021 0.000 6.856 133 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 133 D CA 0.000 54.007 54.000 0.012 0.000 0.868 133 D CB 0.000 40.803 40.800 0.006 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683