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 3b4s_1_B DATA FIRST_RESID 63 DATA SEQUENCE DGRIFKXFIE HLEFEKGLDA FSQSWIKALE DSEFLAILRL LFHHIVTSES DATA SEQUENCE AHEFAANGID RLYKXVESQF GSGGDKELEW LIGRSLIQXS K 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 63 D HA 0.000 nan 4.640 nan 0.000 0.175 63 D C 0.000 176.308 176.300 0.014 0.000 2.045 63 D CA 0.000 53.963 54.000 -0.061 0.000 0.868 63 D CB 0.000 40.812 40.800 0.020 0.000 0.688 64 G N -0.006 108.841 108.800 0.078 0.000 2.476 64 G HA2 0.258 4.218 3.960 -0.000 0.000 0.269 64 G HA3 0.258 4.218 3.960 -0.000 0.000 0.269 64 G C 1.021 176.005 174.900 0.139 0.000 1.195 64 G CA -0.396 44.769 45.100 0.108 0.000 0.843 64 G HN 0.268 nan 8.290 nan 0.000 0.545 65 R N 0.726 121.281 120.500 0.091 0.000 2.115 65 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 65 R C 2.507 178.874 176.300 0.112 0.000 1.133 65 R CA 1.253 57.405 56.100 0.085 0.000 0.935 65 R CB -0.555 29.777 30.300 0.053 0.000 0.853 65 R HN 0.552 nan 8.270 nan 0.000 0.433 66 I N 0.216 120.848 120.570 0.102 0.000 2.118 66 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 66 I C 2.429 178.648 176.117 0.169 0.000 1.070 66 I CA 1.270 62.630 61.300 0.100 0.000 1.327 66 I CB -1.254 36.775 38.000 0.047 0.000 1.034 66 I HN 0.051 nan 8.210 nan 0.000 0.405 67 F N 1.767 121.766 119.950 0.081 0.000 2.095 67 F HA -0.174 4.353 4.527 0.000 0.000 0.298 67 F C 1.852 177.774 175.800 0.203 0.000 1.104 67 F CA 1.319 59.412 58.000 0.155 0.000 1.232 67 F CB -0.164 38.897 39.000 0.101 0.000 0.987 67 F HN -0.041 nan 8.300 nan 0.000 0.475 71 I N 2.439 122.829 120.570 -0.300 0.000 2.236 71 I HA -0.252 3.918 4.170 -0.000 0.000 0.249 71 I C 1.862 177.955 176.117 -0.039 0.000 1.102 71 I CA 1.898 63.057 61.300 -0.235 0.000 1.365 71 I CB -1.178 36.711 38.000 -0.186 0.000 1.051 71 I HN 0.444 nan 8.210 nan 0.000 0.420 72 E N -1.070 119.119 120.200 -0.019 0.000 2.515 72 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 72 E C 1.604 178.133 176.600 -0.120 0.000 1.071 72 E CA 0.364 56.746 56.400 -0.031 0.000 0.880 72 E CB -0.090 29.583 29.700 -0.044 0.000 0.828 72 E HN 0.589 nan 8.360 nan 0.000 0.540 73 H N -0.774 118.163 119.070 -0.223 0.000 2.525 73 H HA 0.160 4.716 4.556 -0.000 0.000 0.275 73 H C 0.109 175.224 175.328 -0.355 0.000 0.984 73 H CA 0.425 56.266 56.048 -0.345 0.000 1.264 73 H CB 0.407 29.823 29.762 -0.576 0.000 1.432 73 H HN -0.039 nan 8.280 nan 0.000 0.549 74 L N 0.514 121.651 121.223 -0.144 0.000 2.331 74 L HA 0.298 4.638 4.340 -0.000 0.000 0.275 74 L C -0.163 176.698 176.870 -0.015 0.000 1.022 74 L CA -1.011 53.727 54.840 -0.171 0.000 0.812 74 L CB 1.804 43.743 42.059 -0.199 0.000 1.257 74 L HN 0.011 nan 8.230 nan 0.000 0.435 75 E N 0.981 121.154 120.200 -0.044 0.000 2.081 75 E HA 0.238 4.588 4.350 -0.000 0.000 0.281 75 E C -0.433 176.205 176.600 0.064 0.000 0.986 75 E CA 0.080 56.516 56.400 0.060 0.000 0.796 75 E CB 0.636 30.355 29.700 0.032 0.000 1.085 75 E HN 0.347 nan 8.360 nan 0.000 0.398 76 F N 2.090 122.128 119.950 0.148 0.000 2.622 76 F HA 0.133 4.660 4.527 0.000 0.000 0.288 76 F C 1.626 177.437 175.800 0.019 0.000 1.120 76 F CA -0.018 58.017 58.000 0.057 0.000 1.423 76 F CB 0.476 39.486 39.000 0.016 0.000 1.127 76 F HN 0.473 nan 8.300 nan 0.000 0.588 77 E N 0.791 121.113 120.200 0.204 0.000 2.427 77 E HA -0.053 4.296 4.350 -0.000 0.000 0.196 77 E C 0.637 177.283 176.600 0.077 0.000 1.028 77 E CA 0.679 57.150 56.400 0.118 0.000 0.864 77 E CB -0.288 29.467 29.700 0.092 0.000 0.813 77 E HN 0.464 nan 8.360 nan 0.000 0.514 78 K N 0.585 121.028 120.400 0.072 0.000 2.646 78 K HA 0.363 4.683 4.320 -0.000 0.000 0.206 78 K C 0.401 177.028 176.600 0.045 0.000 1.069 78 K CA 0.189 56.505 56.287 0.050 0.000 1.067 78 K CB 1.328 33.853 32.500 0.041 0.000 0.807 78 K HN 0.082 nan 8.250 nan 0.000 0.482 79 G N 1.231 110.056 108.800 0.043 0.000 2.781 79 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.683 79 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.683 79 G C 0.331 175.261 174.900 0.049 0.000 1.390 79 G CA -0.898 44.221 45.100 0.031 0.000 0.850 79 G HN 0.012 nan 8.290 nan 0.000 0.557 80 L N 0.610 121.857 121.223 0.040 0.000 2.030 80 L HA -0.141 4.199 4.340 -0.000 0.000 0.222 80 L C 2.642 179.582 176.870 0.117 0.000 1.082 80 L CA 3.140 58.027 54.840 0.078 0.000 0.785 80 L CB -1.126 40.962 42.059 0.050 0.000 0.895 80 L HN 0.748 nan 8.230 nan 0.000 0.439 81 D N -1.068 119.373 120.400 0.068 0.000 2.117 81 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 81 D C 2.200 178.529 176.300 0.048 0.000 0.982 81 D CA 1.333 55.362 54.000 0.049 0.000 0.828 81 D CB -0.200 40.615 40.800 0.026 0.000 0.967 81 D HN 0.353 nan 8.370 nan 0.000 0.464 82 A N 0.159 123.012 122.820 0.056 0.000 1.978 82 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 82 A C 2.027 179.644 177.584 0.055 0.000 1.170 82 A CA 1.006 53.069 52.037 0.043 0.000 0.636 82 A CB -0.860 18.168 19.000 0.046 0.000 0.810 82 A HN 0.249 nan 8.150 nan 0.000 0.448 83 F N 0.753 120.653 119.950 -0.084 0.000 2.060 83 F HA -0.083 4.444 4.527 -0.000 0.000 0.295 83 F C 2.619 178.389 175.800 -0.050 0.000 1.120 83 F CA 1.598 59.517 58.000 -0.135 0.000 1.205 83 F CB -0.847 38.046 39.000 -0.179 0.000 0.986 83 F HN 0.193 nan 8.300 nan 0.000 0.470 84 S N 0.241 115.900 115.700 -0.068 0.000 2.393 84 S HA -0.351 4.119 4.470 -0.000 0.000 0.235 84 S C 1.910 176.452 174.600 -0.097 0.000 1.061 84 S CA 1.885 60.013 58.200 -0.119 0.000 1.129 84 S CB -0.498 62.686 63.200 -0.026 0.000 1.011 84 S HN 0.453 nan 8.310 nan 0.000 0.436 85 Q N 1.042 120.807 119.800 -0.058 0.000 2.062 85 Q HA -0.129 4.211 4.340 -0.000 0.000 0.209 85 Q C 2.607 178.555 176.000 -0.087 0.000 0.996 85 Q CA 2.133 57.904 55.803 -0.053 0.000 0.859 85 Q CB -1.280 27.434 28.738 -0.039 0.000 0.920 85 Q HN 0.764 nan 8.270 nan 0.000 0.415 86 S N -0.283 115.336 115.700 -0.134 0.000 2.368 86 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 86 S C 1.630 176.083 174.600 -0.246 0.000 1.030 86 S CA 1.044 59.128 58.200 -0.193 0.000 0.999 86 S CB -0.767 62.305 63.200 -0.213 0.000 0.844 86 S HN 0.509 nan 8.310 nan 0.000 0.459 87 W N 3.007 124.037 121.300 -0.451 0.000 2.353 87 W HA -0.067 4.593 4.660 -0.000 0.000 0.319 87 W C 1.982 178.356 176.519 -0.241 0.000 1.207 87 W CA 0.964 58.075 57.345 -0.390 0.000 1.291 87 W CB -0.598 28.608 29.460 -0.423 0.000 1.159 87 W HN 0.182 nan 8.180 nan 0.000 0.478 88 I N 1.276 121.950 120.570 0.172 0.000 2.145 88 I HA -0.357 3.813 4.170 -0.000 0.000 0.244 88 I C 2.268 178.391 176.117 0.009 0.000 1.075 88 I CA 2.271 63.635 61.300 0.107 0.000 1.332 88 I CB -1.628 36.394 38.000 0.037 0.000 1.033 88 I HN -0.010 nan 8.210 nan 0.000 0.410 89 K N 1.599 121.959 120.400 -0.067 0.000 2.057 89 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 89 K C 2.121 178.621 176.600 -0.167 0.000 1.049 89 K CA 1.694 57.920 56.287 -0.100 0.000 0.931 89 K CB -0.355 32.077 32.500 -0.113 0.000 0.714 89 K HN 0.263 nan 8.250 nan 0.000 0.440 90 A N 0.577 123.186 122.820 -0.352 0.000 1.972 90 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 90 A C 2.025 179.414 177.584 -0.324 0.000 1.169 90 A CA 1.336 52.980 52.037 -0.653 0.000 0.635 90 A CB -0.623 17.298 19.000 -1.798 0.000 0.810 90 A HN 0.349 nan 8.150 nan 0.000 0.446 91 L N -0.549 120.634 121.223 -0.067 0.000 2.633 91 L HA -0.100 4.240 4.340 -0.000 0.000 0.235 91 L C 1.998 178.930 176.870 0.104 0.000 1.163 91 L CA 0.651 55.594 54.840 0.172 0.000 0.859 91 L CB -0.324 41.867 42.059 0.220 0.000 0.973 91 L HN 0.497 nan 8.230 nan 0.000 0.451 92 E N -0.437 119.783 120.200 0.033 0.000 2.371 92 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 92 E C 0.219 176.843 176.600 0.038 0.000 1.012 92 E CA 0.101 56.519 56.400 0.029 0.000 0.860 92 E CB 0.245 29.945 29.700 0.001 0.000 0.811 92 E HN 0.343 nan 8.360 nan 0.000 0.502 93 D N -0.402 120.030 120.400 0.052 0.000 2.280 93 D HA 0.027 4.667 4.640 -0.000 0.000 0.236 93 D C 0.950 177.317 176.300 0.111 0.000 1.082 93 D CA -0.218 53.827 54.000 0.074 0.000 0.834 93 D CB 1.470 42.319 40.800 0.082 0.000 1.100 93 D HN -0.135 nan 8.370 nan 0.000 0.486 94 S N 3.420 119.166 115.700 0.076 0.000 2.428 94 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 94 S C 1.392 176.024 174.600 0.054 0.000 1.014 94 S CA 0.605 58.841 58.200 0.060 0.000 0.957 94 S CB -0.243 62.981 63.200 0.041 0.000 0.784 94 S HN 0.524 nan 8.310 nan 0.000 0.499 95 E N 0.558 120.800 120.200 0.069 0.000 2.204 95 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 95 E C 1.490 178.124 176.600 0.057 0.000 0.990 95 E CA 0.712 57.149 56.400 0.061 0.000 0.821 95 E CB -0.485 29.261 29.700 0.077 0.000 0.750 95 E HN 0.734 nan 8.360 nan 0.000 0.477 96 F N 1.032 120.924 119.950 -0.097 0.000 2.163 96 F HA -0.134 4.392 4.527 -0.000 0.000 0.297 96 F C 1.979 177.667 175.800 -0.188 0.000 1.094 96 F CA 0.617 58.473 58.000 -0.241 0.000 1.290 96 F CB -0.113 38.669 39.000 -0.364 0.000 1.017 96 F HN -0.057 nan 8.300 nan 0.000 0.483 97 L N 0.620 121.779 121.223 -0.106 0.000 2.043 97 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 97 L C 2.751 179.497 176.870 -0.205 0.000 1.075 97 L CA 1.995 56.740 54.840 -0.158 0.000 0.752 97 L CB -2.141 39.910 42.059 -0.013 0.000 0.891 97 L HN 0.297 nan 8.230 nan 0.000 0.432 98 A N -0.424 122.312 122.820 -0.139 0.000 1.940 98 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 98 A C 2.349 179.808 177.584 -0.208 0.000 1.176 98 A CA 1.846 53.808 52.037 -0.124 0.000 0.631 98 A CB -0.584 18.376 19.000 -0.066 0.000 0.814 98 A HN 0.398 nan 8.150 nan 0.000 0.446 99 I N -1.040 119.349 120.570 -0.302 0.000 2.202 99 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 99 I C 2.226 178.005 176.117 -0.564 0.000 1.091 99 I CA 0.668 61.739 61.300 -0.380 0.000 1.368 99 I CB -0.199 37.579 38.000 -0.370 0.000 1.058 99 I HN 0.216 nan 8.210 nan 0.000 0.410 100 L N 0.692 121.480 121.223 -0.726 0.000 2.127 100 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 100 L C 2.564 178.950 176.870 -0.808 0.000 1.089 100 L CA 1.727 56.039 54.840 -0.879 0.000 0.757 100 L CB -1.006 40.615 42.059 -0.731 0.000 0.899 100 L HN 0.183 nan 8.230 nan 0.000 0.434 101 R N -1.049 119.211 120.500 -0.399 0.000 2.070 101 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 101 R C 2.250 178.468 176.300 -0.136 0.000 1.137 101 R CA 1.329 57.329 56.100 -0.166 0.000 0.945 101 R CB -0.572 29.701 30.300 -0.045 0.000 0.845 101 R HN 0.313 nan 8.270 nan 0.000 0.430 102 L N 0.866 121.982 121.223 -0.178 0.000 2.021 102 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 102 L C 2.624 179.410 176.870 -0.139 0.000 1.074 102 L CA 1.277 56.042 54.840 -0.125 0.000 0.760 102 L CB -0.584 41.380 42.059 -0.160 0.000 0.889 102 L HN 0.297 nan 8.230 nan 0.000 0.433 103 L N -0.955 120.052 121.223 -0.359 0.000 2.042 103 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 103 L C 2.289 179.099 176.870 -0.101 0.000 1.076 103 L CA 1.765 56.380 54.840 -0.374 0.000 0.749 103 L CB -0.193 41.401 42.059 -0.774 0.000 0.893 103 L HN 0.229 nan 8.230 nan 0.000 0.432 104 F N -1.962 117.983 119.950 -0.008 0.000 2.776 104 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 104 F C 2.189 178.014 175.800 0.042 0.000 1.116 104 F CA 0.103 58.115 58.000 0.019 0.000 1.375 104 F CB -1.202 37.797 39.000 -0.001 0.000 1.109 104 F HN 0.186 nan 8.300 nan 0.000 0.585 105 H N -0.611 118.549 119.070 0.150 0.000 2.319 105 H HA -0.230 4.326 4.556 -0.000 0.000 0.297 105 H C 2.554 177.955 175.328 0.121 0.000 1.097 105 H CA 2.562 58.676 56.048 0.111 0.000 1.285 105 H CB -0.212 29.592 29.762 0.069 0.000 1.368 105 H HN 0.236 nan 8.280 nan 0.000 0.495 106 H N -0.216 118.968 119.070 0.190 0.000 2.363 106 H HA -0.074 4.482 4.556 -0.000 0.000 0.301 106 H C 2.340 177.700 175.328 0.052 0.000 1.074 106 H CA 1.560 57.686 56.048 0.130 0.000 1.354 106 H CB 0.074 29.908 29.762 0.120 0.000 1.397 106 H HN 0.399 nan 8.280 nan 0.000 0.516 107 I N 1.197 121.836 120.570 0.114 0.000 2.335 107 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 107 I C 1.945 178.028 176.117 -0.055 0.000 1.129 107 I CA 1.011 62.336 61.300 0.042 0.000 1.402 107 I CB -0.062 37.990 38.000 0.087 0.000 1.069 107 I HN 0.104 nan 8.210 nan 0.000 0.424 108 V N -2.562 117.302 119.914 -0.083 0.000 3.350 108 V HA 0.196 4.316 4.120 -0.000 0.000 0.354 108 V C 0.512 176.511 176.094 -0.158 0.000 1.257 108 V CA -0.127 62.102 62.300 -0.118 0.000 1.323 108 V CB -1.247 30.509 31.823 -0.113 0.000 1.201 108 V HN 0.145 nan 8.190 nan 0.000 0.447 109 T N 0.997 115.439 114.554 -0.185 0.000 2.945 109 T HA 0.652 5.002 4.350 -0.000 0.000 0.286 109 T C -0.048 174.572 174.700 -0.134 0.000 1.025 109 T CA -0.103 61.883 62.100 -0.190 0.000 1.039 109 T CB 1.696 70.374 68.868 -0.317 0.000 1.068 109 T HN 0.586 nan 8.240 nan 0.000 0.497 110 S N 2.030 117.680 115.700 -0.083 0.000 2.526 110 S HA 0.316 4.786 4.470 -0.000 0.000 0.293 110 S C 0.619 175.210 174.600 -0.016 0.000 1.092 110 S CA -0.841 57.327 58.200 -0.054 0.000 0.980 110 S CB 1.903 65.070 63.200 -0.054 0.000 1.048 110 S HN 0.715 nan 8.310 nan 0.000 0.483 111 E N 1.757 121.950 120.200 -0.012 0.000 2.049 111 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 111 E C 2.117 178.745 176.600 0.047 0.000 1.007 111 E CA 1.718 58.127 56.400 0.014 0.000 0.809 111 E CB -0.271 29.434 29.700 0.007 0.000 0.749 111 E HN 0.575 nan 8.360 nan 0.000 0.450 112 S N -0.126 115.589 115.700 0.025 0.000 2.359 112 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 112 S C 2.106 176.757 174.600 0.085 0.000 1.039 112 S CA 1.708 59.930 58.200 0.037 0.000 1.042 112 S CB -0.508 62.679 63.200 -0.021 0.000 0.915 112 S HN 0.344 nan 8.310 nan 0.000 0.439 113 A N 1.822 124.678 122.820 0.059 0.000 1.903 113 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 113 A C 2.234 179.922 177.584 0.174 0.000 1.191 113 A CA 2.155 54.254 52.037 0.104 0.000 0.638 113 A CB -1.607 17.426 19.000 0.055 0.000 0.823 113 A HN 0.861 nan 8.150 nan 0.000 0.451 114 H N 0.068 119.180 119.070 0.070 0.000 2.352 114 H HA -0.114 4.441 4.556 -0.000 0.000 0.299 114 H C 1.905 177.280 175.328 0.078 0.000 1.097 114 H CA 1.833 57.922 56.048 0.067 0.000 1.311 114 H CB 0.024 29.813 29.762 0.045 0.000 1.377 114 H HN 0.578 nan 8.280 nan 0.000 0.504 115 E N 0.077 120.390 120.200 0.189 0.000 2.077 115 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 115 E C 2.199 178.856 176.600 0.094 0.000 0.989 115 E CA 0.647 57.126 56.400 0.131 0.000 0.800 115 E CB -0.834 28.949 29.700 0.139 0.000 0.746 115 E HN 0.432 nan 8.360 nan 0.000 0.452 116 F N 1.738 121.678 119.950 -0.017 0.000 2.269 116 F HA -0.089 4.438 4.527 -0.000 0.000 0.301 116 F C 2.205 177.976 175.800 -0.048 0.000 1.082 116 F CA 1.270 59.256 58.000 -0.023 0.000 1.360 116 F CB -0.038 38.954 39.000 -0.014 0.000 1.041 116 F HN -0.035 nan 8.300 nan 0.000 0.512 117 A N -0.453 122.333 122.820 -0.056 0.000 2.081 117 A HA 0.306 4.626 4.320 -0.000 0.000 0.214 117 A C 2.205 179.665 177.584 -0.206 0.000 1.158 117 A CA 0.846 52.780 52.037 -0.171 0.000 0.724 117 A CB -1.045 17.890 19.000 -0.107 0.000 0.826 117 A HN 0.378 nan 8.150 nan 0.000 0.463 118 A N 0.707 123.406 122.820 -0.200 0.000 2.021 118 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 118 A C 1.296 178.813 177.584 -0.111 0.000 1.163 118 A CA 1.246 53.183 52.037 -0.167 0.000 0.676 118 A CB -0.399 18.501 19.000 -0.168 0.000 0.818 118 A HN 0.829 nan 8.150 nan 0.000 0.453 119 N N -2.948 115.686 118.700 -0.110 0.000 2.073 119 N HA 0.068 4.808 4.740 -0.000 0.000 0.227 119 N C 1.232 176.675 175.510 -0.111 0.000 1.367 119 N CA 0.533 53.531 53.050 -0.087 0.000 0.775 119 N CB -0.176 38.289 38.487 -0.036 0.000 1.234 119 N HN 0.125 nan 8.380 nan 0.000 0.512 120 G N 2.402 111.068 108.800 -0.223 0.000 2.421 120 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 120 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 120 G C 1.519 176.281 174.900 -0.230 0.000 1.171 120 G CA 1.432 46.337 45.100 -0.325 0.000 0.775 120 G HN 0.405 nan 8.290 nan 0.000 0.543 121 I N -1.591 118.846 120.570 -0.221 0.000 2.614 121 I HA 0.007 4.177 4.170 -0.000 0.000 0.258 121 I C 1.739 177.855 176.117 -0.001 0.000 1.189 121 I CA 1.458 62.700 61.300 -0.095 0.000 1.462 121 I CB -0.307 37.648 38.000 -0.076 0.000 1.092 121 I HN 0.006 nan 8.210 nan 0.000 0.442 122 D N 1.533 121.912 120.400 -0.035 0.000 2.117 122 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 122 D C 2.160 178.495 176.300 0.060 0.000 0.982 122 D CA 1.051 55.052 54.000 0.003 0.000 0.828 122 D CB 0.123 40.901 40.800 -0.037 0.000 0.967 122 D HN 0.428 nan 8.370 nan 0.000 0.464 123 R N 0.690 121.211 120.500 0.034 0.000 2.096 123 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 123 R C 2.380 178.722 176.300 0.070 0.000 1.127 123 R CA 0.259 56.389 56.100 0.051 0.000 0.968 123 R CB -0.686 29.643 30.300 0.047 0.000 0.861 123 R HN 0.285 nan 8.270 nan 0.000 0.440 124 L N 0.284 121.549 121.223 0.070 0.000 2.056 124 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 124 L C 2.182 179.113 176.870 0.101 0.000 1.078 124 L CA 1.648 56.533 54.840 0.076 0.000 0.749 124 L CB -0.562 41.531 42.059 0.056 0.000 0.901 124 L HN 0.105 nan 8.230 nan 0.000 0.433 125 Y N 1.129 121.431 120.300 0.004 0.000 2.181 125 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 125 Y C 1.526 177.439 175.900 0.022 0.000 1.146 125 Y CA 1.031 59.141 58.100 0.016 0.000 1.164 125 Y CB 0.050 38.511 38.460 0.002 0.000 0.982 125 Y HN 0.056 nan 8.280 nan 0.000 0.515 129 E N 0.369 120.511 120.200 -0.096 0.000 2.110 129 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 129 E C 2.162 178.722 176.600 -0.067 0.000 0.988 129 E CA 1.645 58.004 56.400 -0.068 0.000 0.804 129 E CB 0.017 29.688 29.700 -0.049 0.000 0.745 129 E HN 0.494 nan 8.360 nan 0.000 0.458 130 S N -0.261 115.382 115.700 -0.095 0.000 2.359 130 S HA -0.178 4.291 4.470 -0.000 0.000 0.224 130 S C 1.867 176.347 174.600 -0.201 0.000 1.035 130 S CA 1.219 59.351 58.200 -0.113 0.000 1.018 130 S CB -0.052 63.086 63.200 -0.103 0.000 0.876 130 S HN 0.275 nan 8.310 nan 0.000 0.448 131 Q N -1.108 118.459 119.800 -0.389 0.000 2.212 131 Q HA 0.111 4.451 4.340 -0.000 0.000 0.199 131 Q C 0.899 176.484 176.000 -0.690 0.000 0.950 131 Q CA 0.890 56.274 55.803 -0.698 0.000 0.863 131 Q CB -0.019 27.951 28.738 -1.280 0.000 0.944 131 Q HN 0.667 nan 8.270 nan 0.000 0.465 132 F N -0.854 119.080 119.950 -0.027 0.000 2.767 132 F HA 0.411 4.938 4.527 -0.000 0.000 0.323 132 F C 1.197 176.982 175.800 -0.026 0.000 1.091 132 F CA 0.167 58.153 58.000 -0.024 0.000 1.192 132 F CB 0.348 39.333 39.000 -0.026 0.000 1.056 132 F HN 0.048 nan 8.300 nan 0.000 0.571 133 G N 0.728 109.584 108.800 0.094 0.000 2.741 133 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.222 133 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.222 133 G C 0.904 175.835 174.900 0.052 0.000 1.364 133 G CA -0.153 44.980 45.100 0.056 0.000 0.866 133 G HN 0.165 nan 8.290 nan 0.000 0.555 134 S N 0.202 115.925 115.700 0.039 0.000 2.389 134 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 134 S C 2.839 177.457 174.600 0.030 0.000 1.052 134 S CA 2.623 60.843 58.200 0.034 0.000 1.053 134 S CB -1.084 62.139 63.200 0.037 0.000 0.886 134 S HN 2.125 nan 8.310 nan 0.000 0.456 135 G N 1.831 110.654 108.800 0.038 0.000 2.679 135 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.222 135 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.222 135 G C 1.425 176.337 174.900 0.021 0.000 1.164 135 G CA 1.314 46.431 45.100 0.030 0.000 0.769 135 G HN 0.648 nan 8.290 nan 0.000 0.610 136 G N 0.300 109.137 108.800 0.061 0.000 2.443 136 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 136 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 136 G C 1.428 176.306 174.900 -0.038 0.000 1.131 136 G CA 1.278 46.410 45.100 0.053 0.000 0.775 136 G HN 0.380 nan 8.290 nan 0.000 0.547 137 D N 0.721 121.071 120.400 -0.083 0.000 2.087 137 D HA -0.115 4.524 4.640 -0.000 0.000 0.192 137 D C 2.287 178.590 176.300 0.005 0.000 0.993 137 D CA 0.915 54.835 54.000 -0.133 0.000 0.828 137 D CB -0.233 40.542 40.800 -0.043 0.000 0.968 137 D HN 0.178 nan 8.370 nan 0.000 0.448 138 K N 1.000 121.424 120.400 0.039 0.000 2.113 138 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 138 K C 1.933 178.599 176.600 0.111 0.000 1.047 138 K CA 1.370 57.699 56.287 0.069 0.000 0.928 138 K CB -0.076 32.447 32.500 0.040 0.000 0.716 138 K HN 0.016 nan 8.250 nan 0.000 0.446 139 E N 0.650 120.901 120.200 0.085 0.000 2.047 139 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 139 E C 2.021 178.712 176.600 0.150 0.000 0.987 139 E CA 0.972 57.466 56.400 0.156 0.000 0.799 139 E CB -0.328 29.390 29.700 0.031 0.000 0.752 139 E HN 0.234 nan 8.360 nan 0.000 0.449 140 L N 1.094 122.345 121.223 0.047 0.000 2.017 140 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 140 L C 1.846 178.739 176.870 0.038 0.000 1.073 140 L CA 1.970 56.817 54.840 0.011 0.000 0.745 140 L CB -0.639 41.403 42.059 -0.028 0.000 0.894 140 L HN 0.167 nan 8.230 nan 0.000 0.432 141 E N -1.179 119.078 120.200 0.095 0.000 2.048 141 E HA -0.328 4.022 4.350 -0.000 0.000 0.202 141 E C 1.787 178.463 176.600 0.127 0.000 1.021 141 E CA 1.986 58.456 56.400 0.115 0.000 0.825 141 E CB -0.634 29.150 29.700 0.140 0.000 0.756 141 E HN 0.689 nan 8.360 nan 0.000 0.454 142 W N 1.703 123.004 121.300 0.002 0.000 2.317 142 W HA -0.240 4.420 4.660 -0.000 0.000 0.318 142 W C 1.793 178.309 176.519 -0.005 0.000 1.227 142 W CA 1.612 58.953 57.345 -0.006 0.000 1.269 142 W CB -0.708 28.741 29.460 -0.018 0.000 1.155 142 W HN -0.003 nan 8.180 nan 0.000 0.484 143 L N 0.195 121.112 121.223 -0.508 0.000 2.081 143 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 143 L C 2.591 179.254 176.870 -0.345 0.000 1.080 143 L CA 1.761 56.215 54.840 -0.642 0.000 0.754 143 L CB -0.810 41.001 42.059 -0.414 0.000 0.893 143 L HN 0.082 nan 8.230 nan 0.000 0.433 144 I N -0.675 119.791 120.570 -0.173 0.000 2.202 144 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 144 I C 2.645 178.708 176.117 -0.089 0.000 1.091 144 I CA 1.345 62.587 61.300 -0.097 0.000 1.368 144 I CB -0.808 37.173 38.000 -0.032 0.000 1.058 144 I HN 0.257 nan 8.210 nan 0.000 0.410 145 G N 0.951 109.712 108.800 -0.064 0.000 2.491 145 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.218 145 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.218 145 G C 1.670 176.532 174.900 -0.064 0.000 1.180 145 G CA 1.261 46.345 45.100 -0.026 0.000 0.774 145 G HN 0.234 nan 8.290 nan 0.000 0.562 146 R N 1.001 121.401 120.500 -0.167 0.000 2.170 146 R HA -0.050 4.290 4.340 -0.000 0.000 0.242 146 R C 2.514 178.737 176.300 -0.129 0.000 1.145 146 R CA 2.177 58.170 56.100 -0.179 0.000 0.984 146 R CB -0.727 29.322 30.300 -0.419 0.000 0.869 146 R HN 0.322 nan 8.270 nan 0.000 0.455 147 S N 0.194 115.816 115.700 -0.131 0.000 2.357 147 S HA 0.021 4.491 4.470 -0.000 0.000 0.221 147 S C 1.821 176.392 174.600 -0.049 0.000 1.031 147 S CA 1.180 59.328 58.200 -0.087 0.000 0.982 147 S CB -0.245 62.907 63.200 -0.082 0.000 0.853 147 S HN 0.265 nan 8.310 nan 0.000 0.458 148 L N 1.247 122.446 121.223 -0.039 0.000 2.012 148 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 148 L C 2.205 179.067 176.870 -0.013 0.000 1.073 148 L CA 0.786 55.614 54.840 -0.020 0.000 0.748 148 L CB -0.633 41.419 42.059 -0.013 0.000 0.891 148 L HN 0.263 nan 8.230 nan 0.000 0.431 149 I N -0.658 119.904 120.570 -0.013 0.000 2.194 149 I HA -0.229 3.941 4.170 -0.000 0.000 0.246 149 I C 1.953 178.068 176.117 -0.005 0.000 1.093 149 I CA 1.094 62.393 61.300 -0.001 0.000 1.355 149 I CB -0.966 37.039 38.000 0.010 0.000 1.046 149 I HN 0.350 nan 8.210 nan 0.000 0.413 153 K N 0.000 120.403 120.400 0.005 0.000 2.780 153 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 153 K CA 0.000 56.291 56.287 0.006 0.000 0.838 153 K CB 0.000 32.504 32.500 0.007 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543