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 2fqm_1_D DATA FIRST_RESID -1 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXDW KQPELESDEH GKTLRLTLPE GLSGEQKSQW MLTIKAVVQS DATA SEQUENCE AKHWNLAECT FEASGEGVII KKRQITPDV 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.342 176.300 0.070 0.000 1.140 -1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 -1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 108 W N 3.702 124.981 121.300 -0.036 0.000 2.303 108 W HA 0.357 5.017 4.660 0.000 0.000 0.318 108 W C -0.107 176.390 176.519 -0.037 0.000 1.362 108 W CA 0.002 57.319 57.345 -0.046 0.000 1.234 108 W CB 0.479 29.906 29.460 -0.055 0.000 1.248 108 W HN -0.313 nan 8.180 nan 0.000 0.546 109 K N 6.103 126.126 120.400 -0.629 0.000 2.297 109 K HA 0.043 4.363 4.320 0.000 0.000 0.286 109 K C 0.461 176.347 176.600 -1.189 0.000 1.053 109 K CA -0.429 55.470 56.287 -0.646 0.000 0.940 109 K CB 0.926 33.166 32.500 -0.434 0.000 1.019 109 K HN 0.582 nan 8.250 nan 0.000 0.475 110 Q N 3.272 122.602 119.800 -0.783 0.000 2.396 110 Q HA 0.297 4.637 4.340 0.000 0.000 0.221 110 Q C -2.319 173.421 176.000 -0.433 0.000 1.025 110 Q CA -1.828 53.535 55.803 -0.735 0.000 0.946 110 Q CB 0.014 28.612 28.738 -0.234 0.000 1.224 110 Q HN 0.190 nan 8.270 nan 0.000 0.539 111 P HA -0.019 nan 4.420 nan 0.000 0.267 111 P C -1.429 175.814 177.300 -0.094 0.000 1.205 111 P CA 0.332 63.368 63.100 -0.108 0.000 0.765 111 P CB 0.418 32.112 31.700 -0.009 0.000 0.828 112 E N 2.351 122.502 120.200 -0.080 0.000 2.383 112 E HA 0.518 4.868 4.350 0.000 0.000 0.275 112 E C -1.438 175.136 176.600 -0.044 0.000 0.918 112 E CA -1.085 55.276 56.400 -0.064 0.000 0.764 112 E CB 1.100 30.753 29.700 -0.077 0.000 1.252 112 E HN 0.112 nan 8.360 nan 0.000 0.449 113 L N 1.747 122.948 121.223 -0.037 0.000 2.334 113 L HA 0.453 4.793 4.340 0.000 0.000 0.277 113 L C -0.793 176.059 176.870 -0.030 0.000 1.075 113 L CA -0.156 54.667 54.840 -0.028 0.000 0.804 113 L CB 1.066 43.110 42.059 -0.025 0.000 1.174 113 L HN 0.831 nan 8.230 nan 0.000 0.438 114 E N 2.641 122.825 120.200 -0.026 0.000 2.224 114 E HA 0.423 4.773 4.350 0.000 0.000 0.265 114 E C -1.207 175.378 176.600 -0.026 0.000 0.878 114 E CA -0.509 55.874 56.400 -0.029 0.000 0.759 114 E CB 2.047 31.730 29.700 -0.029 0.000 1.164 114 E HN 0.495 nan 8.360 nan 0.000 0.414 115 S N 2.378 118.060 115.700 -0.030 0.000 2.521 115 S HA 0.544 5.014 4.470 0.000 0.000 0.295 115 S C -0.983 173.590 174.600 -0.046 0.000 1.098 115 S CA -0.954 57.228 58.200 -0.029 0.000 0.999 115 S CB 1.310 64.496 63.200 -0.023 0.000 1.034 115 S HN 0.654 nan 8.310 nan 0.000 0.483 116 D N 0.298 120.665 120.400 -0.055 0.000 2.677 116 D HA 0.238 4.878 4.640 0.000 0.000 0.298 116 D C 0.332 176.582 176.300 -0.082 0.000 1.250 116 D CA -0.766 53.173 54.000 -0.101 0.000 0.888 116 D CB 0.049 40.745 40.800 -0.173 0.000 1.397 116 D HN 0.362 nan 8.370 nan 0.000 0.461 117 E N -0.854 119.273 120.200 -0.122 0.000 2.171 117 E HA -0.213 4.137 4.350 0.000 0.000 0.197 117 E C 0.680 177.389 176.600 0.180 0.000 0.997 117 E CA 1.282 57.692 56.400 0.017 0.000 0.810 117 E CB -0.427 29.308 29.700 0.058 0.000 0.738 117 E HN 0.508 nan 8.360 nan 0.000 0.467 118 H N -0.355 118.713 119.070 -0.004 0.000 2.555 118 H HA 0.287 4.843 4.556 0.000 0.000 0.283 118 H C 0.803 176.128 175.328 -0.004 0.000 1.037 118 H CA -0.552 55.493 56.048 -0.004 0.000 1.169 118 H CB 0.371 30.131 29.762 -0.003 0.000 1.375 118 H HN 0.214 nan 8.280 nan 0.000 0.582 119 G N 0.775 109.634 108.800 0.097 0.000 2.352 119 G HA2 -0.129 3.831 3.960 0.000 0.000 0.324 119 G HA3 -0.129 3.831 3.960 0.000 0.000 0.324 119 G C -1.375 173.540 174.900 0.024 0.000 1.249 119 G CA -1.080 44.051 45.100 0.051 0.000 1.053 119 G HN 0.180 nan 8.290 nan 0.000 0.492 120 K N -0.544 119.866 120.400 0.016 0.000 2.385 120 K HA 0.769 5.089 4.320 0.000 0.000 0.248 120 K C -1.249 175.354 176.600 0.004 0.000 0.955 120 K CA -0.728 55.561 56.287 0.003 0.000 0.816 120 K CB 2.382 34.882 32.500 -0.001 0.000 1.250 120 K HN 0.531 nan 8.250 nan 0.000 0.434 121 T N 1.822 116.374 114.554 -0.003 0.000 2.991 121 T HA 0.272 4.622 4.350 0.000 0.000 0.303 121 T C -1.303 173.393 174.700 -0.007 0.000 1.015 121 T CA -0.667 61.432 62.100 -0.001 0.000 1.007 121 T CB 0.909 69.777 68.868 0.000 0.000 1.034 121 T HN 0.360 nan 8.240 nan 0.000 0.446 122 L N 4.684 125.905 121.223 -0.003 0.000 2.265 122 L HA 0.586 4.926 4.340 0.000 0.000 0.289 122 L C -0.399 176.475 176.870 0.006 0.000 1.033 122 L CA -0.676 54.161 54.840 -0.005 0.000 0.814 122 L CB 0.493 42.550 42.059 -0.004 0.000 1.203 122 L HN 0.555 nan 8.230 nan 0.000 0.423 123 R N 6.197 126.696 120.500 -0.002 0.000 2.407 123 R HA 0.647 4.987 4.340 0.000 0.000 0.303 123 R C -1.244 175.068 176.300 0.021 0.000 0.981 123 R CA -0.718 55.388 56.100 0.009 0.000 0.905 123 R CB 1.810 32.099 30.300 -0.017 0.000 1.099 123 R HN 0.596 nan 8.270 nan 0.000 0.459 124 L N 2.173 123.452 121.223 0.093 0.000 2.381 124 L HA 0.418 4.758 4.340 0.000 0.000 0.274 124 L C -0.373 176.622 176.870 0.209 0.000 0.988 124 L CA -0.775 54.178 54.840 0.188 0.000 0.824 124 L CB 2.344 44.611 42.059 0.346 0.000 1.263 124 L HN 0.581 nan 8.230 nan 0.000 0.410 125 T N 3.470 118.038 114.554 0.024 0.000 2.829 125 T HA 0.469 4.819 4.350 0.000 0.000 0.282 125 T C 0.194 174.821 174.700 -0.122 0.000 0.990 125 T CA -0.535 61.508 62.100 -0.096 0.000 1.028 125 T CB 1.418 70.073 68.868 -0.356 0.000 0.951 125 T HN 0.294 nan 8.240 nan 0.000 0.460 126 L N 4.582 125.581 121.223 -0.373 0.000 2.525 126 L HA 0.169 4.509 4.340 0.000 0.000 0.278 126 L C -1.874 174.847 176.870 -0.249 0.000 1.218 126 L CA -1.514 52.850 54.840 -0.793 0.000 0.878 126 L CB 0.076 41.837 42.059 -0.497 0.000 1.127 126 L HN 0.372 nan 8.230 nan 0.000 0.492 127 P HA -0.016 nan 4.420 nan 0.000 0.267 127 P C -0.913 176.214 177.300 -0.289 0.000 1.201 127 P CA 0.023 62.852 63.100 -0.453 0.000 0.775 127 P CB 0.454 31.886 31.700 -0.447 0.000 0.854 128 E N 0.747 120.770 120.200 -0.294 0.000 2.349 128 E HA 0.395 4.745 4.350 0.000 0.000 0.262 128 E C 0.962 177.487 176.600 -0.124 0.000 1.088 128 E CA -0.298 56.026 56.400 -0.127 0.000 0.899 128 E CB 0.082 29.735 29.700 -0.077 0.000 1.044 128 E HN 0.682 nan 8.360 nan 0.000 0.420 129 G N 1.228 109.985 108.800 -0.072 0.000 2.179 129 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 129 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 129 G C -0.002 174.865 174.900 -0.055 0.000 1.010 129 G CA 0.061 45.126 45.100 -0.057 0.000 0.736 129 G HN 0.284 nan 8.290 nan 0.000 0.513 130 L N 0.938 122.125 121.223 -0.061 0.000 2.399 130 L HA 0.554 4.894 4.340 0.000 0.000 0.266 130 L C 1.476 178.336 176.870 -0.016 0.000 1.114 130 L CA -0.160 54.655 54.840 -0.042 0.000 0.804 130 L CB 1.284 43.311 42.059 -0.053 0.000 1.146 130 L HN 0.423 nan 8.230 nan 0.000 0.451 131 S N 0.667 116.367 115.700 -0.001 0.000 2.645 131 S HA 0.234 4.704 4.470 0.000 0.000 0.266 131 S C 1.196 175.809 174.600 0.021 0.000 1.258 131 S CA -0.219 57.986 58.200 0.008 0.000 0.990 131 S CB 1.328 64.534 63.200 0.011 0.000 0.967 131 S HN 0.775 nan 8.310 nan 0.000 0.556 132 G N 0.521 109.335 108.800 0.023 0.000 2.491 132 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 132 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 132 G C 1.242 176.169 174.900 0.046 0.000 1.180 132 G CA 1.271 46.391 45.100 0.033 0.000 0.774 132 G HN 0.852 nan 8.290 nan 0.000 0.562 133 E N 0.511 120.735 120.200 0.041 0.000 2.110 133 E HA -0.132 4.218 4.350 0.000 0.000 0.193 133 E C 2.561 179.199 176.600 0.064 0.000 0.988 133 E CA 1.528 57.956 56.400 0.046 0.000 0.804 133 E CB -0.311 29.409 29.700 0.035 0.000 0.745 133 E HN 0.621 nan 8.360 nan 0.000 0.458 134 Q N -0.274 119.562 119.800 0.061 0.000 2.167 134 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 134 Q C 2.048 178.127 176.000 0.133 0.000 0.970 134 Q CA 1.335 57.186 55.803 0.081 0.000 0.855 134 Q CB 0.023 28.791 28.738 0.049 0.000 0.911 134 Q HN 0.198 nan 8.270 nan 0.000 0.438 135 K N -0.123 120.348 120.400 0.118 0.000 2.057 135 K HA -0.048 4.272 4.320 0.000 0.000 0.206 135 K C 2.305 179.060 176.600 0.259 0.000 1.050 135 K CA 1.165 57.561 56.287 0.181 0.000 0.935 135 K CB -0.056 32.512 32.500 0.113 0.000 0.715 135 K HN -0.024 nan 8.250 nan 0.000 0.439 136 S N 1.493 117.290 115.700 0.161 0.000 2.370 136 S HA -0.199 4.271 4.470 0.000 0.000 0.226 136 S C 1.972 176.645 174.600 0.121 0.000 1.033 136 S CA 1.403 59.678 58.200 0.126 0.000 1.011 136 S CB -0.140 63.108 63.200 0.080 0.000 0.852 136 S HN 0.315 nan 8.310 nan 0.000 0.457 137 Q N -0.929 118.949 119.800 0.128 0.000 2.119 137 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 137 Q C 1.894 177.969 176.000 0.125 0.000 0.972 137 Q CA 1.462 57.327 55.803 0.103 0.000 0.847 137 Q CB -0.227 28.568 28.738 0.096 0.000 0.903 137 Q HN 0.731 nan 8.270 nan 0.000 0.433 138 W N 1.028 122.348 121.300 0.032 0.000 2.335 138 W HA -0.182 4.478 4.660 0.000 0.000 0.311 138 W C 1.851 178.397 176.519 0.046 0.000 1.213 138 W CA 1.495 58.865 57.345 0.043 0.000 1.274 138 W CB -0.115 29.373 29.460 0.048 0.000 1.148 138 W HN 0.029 nan 8.180 nan 0.000 0.498 139 M N -0.119 119.475 119.600 -0.010 0.000 2.175 139 M HA -0.189 4.291 4.480 0.000 0.000 0.264 139 M C 2.310 178.474 176.300 -0.227 0.000 1.063 139 M CA 1.680 56.828 55.300 -0.253 0.000 1.119 139 M CB -0.735 31.893 32.600 0.048 0.000 1.377 139 M HN 0.228 nan 8.290 nan 0.000 0.415 140 L N -0.260 120.904 121.223 -0.098 0.000 2.046 140 L HA -0.206 4.135 4.340 0.000 0.000 0.208 140 L C 2.234 179.032 176.870 -0.119 0.000 1.077 140 L CA 1.465 56.256 54.840 -0.081 0.000 0.747 140 L CB -0.391 41.651 42.059 -0.028 0.000 0.896 140 L HN 0.248 nan 8.230 nan 0.000 0.432 141 T N 0.459 114.928 114.554 -0.142 0.000 2.720 141 T HA -0.181 4.169 4.350 0.000 0.000 0.268 141 T C 1.943 176.530 174.700 -0.188 0.000 1.037 141 T CA 1.685 63.706 62.100 -0.132 0.000 1.144 141 T CB -0.191 68.615 68.868 -0.104 0.000 0.864 141 T HN 0.215 nan 8.240 nan 0.000 0.444 142 I N 1.127 121.479 120.570 -0.363 0.000 2.226 142 I HA -0.110 4.060 4.170 0.000 0.000 0.245 142 I C 2.469 178.471 176.117 -0.192 0.000 1.100 142 I CA 1.414 62.515 61.300 -0.332 0.000 1.374 142 I CB -0.881 36.778 38.000 -0.569 0.000 1.057 142 I HN 0.271 nan 8.210 nan 0.000 0.413 143 K N 1.128 121.418 120.400 -0.183 0.000 2.057 143 K HA -0.150 4.170 4.320 0.000 0.000 0.207 143 K C 2.235 178.790 176.600 -0.076 0.000 1.049 143 K CA 1.469 57.690 56.287 -0.110 0.000 0.931 143 K CB -0.007 32.438 32.500 -0.092 0.000 0.714 143 K HN 0.252 nan 8.250 nan 0.000 0.440 144 A N 0.533 123.310 122.820 -0.072 0.000 1.908 144 A HA -0.141 4.179 4.320 0.000 0.000 0.218 144 A C 2.207 179.779 177.584 -0.021 0.000 1.181 144 A CA 1.838 53.846 52.037 -0.047 0.000 0.627 144 A CB -0.711 18.266 19.000 -0.037 0.000 0.818 144 A HN 0.169 nan 8.150 nan 0.000 0.445 145 V N 0.346 120.258 119.914 -0.004 0.000 2.343 145 V HA -0.247 3.873 4.120 0.000 0.000 0.247 145 V C 2.715 178.838 176.094 0.048 0.000 1.051 145 V CA 2.017 64.351 62.300 0.056 0.000 1.036 145 V CB -1.107 30.749 31.823 0.055 0.000 0.654 145 V HN 0.635 nan 8.190 nan 0.000 0.451 146 V N -1.558 118.353 119.914 -0.005 0.000 2.667 146 V HA -0.233 3.887 4.120 0.000 0.000 0.252 146 V C 2.168 178.250 176.094 -0.021 0.000 1.065 146 V CA 2.110 64.406 62.300 -0.006 0.000 1.083 146 V CB -0.628 31.180 31.823 -0.026 0.000 0.692 146 V HN 0.551 nan 8.190 nan 0.000 0.468 147 Q N 1.484 121.254 119.800 -0.051 0.000 2.119 147 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 147 Q C 2.424 178.300 176.000 -0.206 0.000 0.972 147 Q CA 1.934 57.673 55.803 -0.106 0.000 0.847 147 Q CB -0.174 28.502 28.738 -0.104 0.000 0.903 147 Q HN 0.931 nan 8.270 nan 0.000 0.433 148 S N -0.274 115.350 115.700 -0.127 0.000 2.419 148 S HA -0.121 4.349 4.470 0.000 0.000 0.233 148 S C 2.002 176.623 174.600 0.034 0.000 1.016 148 S CA 0.851 58.957 58.200 -0.157 0.000 0.974 148 S CB -0.411 62.854 63.200 0.109 0.000 0.786 148 S HN 0.448 nan 8.310 nan 0.000 0.492 149 A N 1.687 124.578 122.820 0.118 0.000 2.139 149 A HA -0.073 4.247 4.320 0.000 0.000 0.221 149 A C 2.074 179.727 177.584 0.114 0.000 1.159 149 A CA 1.639 53.772 52.037 0.159 0.000 0.662 149 A CB -0.684 18.362 19.000 0.076 0.000 0.796 149 A HN 0.626 nan 8.150 nan 0.000 0.463 150 K N -1.604 118.786 120.400 -0.017 0.000 2.522 150 K HA 0.007 4.327 4.320 0.000 0.000 0.194 150 K C 0.668 177.449 176.600 0.301 0.000 1.026 150 K CA 0.314 56.628 56.287 0.044 0.000 1.119 150 K CB -0.035 32.441 32.500 -0.039 0.000 0.856 150 K HN 0.626 nan 8.250 nan 0.000 0.513 151 H N -1.483 117.640 119.070 0.087 0.000 4.025 151 H HA 0.092 4.648 4.556 0.000 0.000 0.129 151 H C 0.389 175.823 175.328 0.177 0.000 1.189 151 H CA 0.237 56.310 56.048 0.042 0.000 1.007 151 H CB -0.821 28.864 29.762 -0.127 0.000 1.335 151 H HN 0.160 nan 8.280 nan 0.000 0.302 152 W N 1.932 123.327 121.300 0.158 0.000 1.916 152 W HA 0.425 5.085 4.660 0.000 0.000 0.403 152 W C -0.040 176.508 176.519 0.049 0.000 1.711 152 W CA -0.892 56.501 57.345 0.079 0.000 1.879 152 W CB -0.555 28.944 29.460 0.065 0.000 1.359 152 W HN 0.067 nan 8.180 nan 0.000 0.718 153 N N 1.213 120.007 118.700 0.157 0.000 2.511 153 N HA 0.195 4.935 4.740 0.000 0.000 0.249 153 N C 0.577 175.902 175.510 -0.309 0.000 0.971 153 N CA -0.298 52.726 53.050 -0.044 0.000 0.938 153 N CB 0.946 39.428 38.487 -0.009 0.000 1.131 153 N HN 0.554 nan 8.380 nan 0.000 0.505 154 L N 2.375 123.383 121.223 -0.358 0.000 2.275 154 L HA -0.061 4.279 4.340 0.000 0.000 0.215 154 L C 2.206 178.919 176.870 -0.263 0.000 1.119 154 L CA 0.877 55.447 54.840 -0.451 0.000 0.790 154 L CB -0.124 41.770 42.059 -0.276 0.000 0.919 154 L HN 0.577 nan 8.230 nan 0.000 0.443 155 A N -0.338 122.385 122.820 -0.162 0.000 1.972 155 A HA -0.187 4.133 4.320 0.000 0.000 0.219 155 A C 1.964 179.481 177.584 -0.110 0.000 1.169 155 A CA 1.379 53.353 52.037 -0.106 0.000 0.635 155 A CB -0.254 18.707 19.000 -0.065 0.000 0.810 155 A HN 0.446 nan 8.150 nan 0.000 0.446 156 E N -1.195 118.923 120.200 -0.137 0.000 2.444 156 E HA 0.123 4.473 4.350 0.000 0.000 0.191 156 E C -0.323 176.185 176.600 -0.153 0.000 1.041 156 E CA -0.551 55.782 56.400 -0.112 0.000 0.883 156 E CB -0.011 29.646 29.700 -0.073 0.000 1.024 156 E HN 0.607 nan 8.360 nan 0.000 0.470 157 C N -0.347 118.809 119.300 -0.241 0.000 2.352 157 C HA 0.472 4.932 4.460 0.000 0.000 0.387 157 C C 0.736 175.644 174.990 -0.137 0.000 1.294 157 C CA -0.530 58.322 59.018 -0.277 0.000 2.137 157 C CB 1.466 28.863 27.740 -0.571 0.000 2.146 157 C HN 0.074 nan 8.230 nan 0.000 0.559 158 T N 0.758 115.255 114.554 -0.095 0.000 2.841 158 T HA 0.500 4.850 4.350 0.000 0.000 0.283 158 T C -1.177 173.554 174.700 0.053 0.000 1.000 158 T CA -0.025 62.072 62.100 -0.005 0.000 0.977 158 T CB 0.633 69.496 68.868 -0.008 0.000 0.979 158 T HN 0.437 nan 8.240 nan 0.000 0.446 159 F N 3.351 123.277 119.950 -0.039 0.000 2.420 159 F HA 0.639 5.166 4.527 0.000 0.000 0.342 159 F C 0.060 175.860 175.800 0.001 0.000 1.113 159 F CA -0.678 57.312 58.000 -0.016 0.000 1.059 159 F CB 0.881 39.873 39.000 -0.013 0.000 1.128 159 F HN 0.505 nan 8.300 nan 0.000 0.475 160 E N 5.245 125.007 120.200 -0.729 0.000 2.290 160 E HA 0.677 5.027 4.350 0.000 0.000 0.274 160 E C -1.760 174.416 176.600 -0.706 0.000 0.889 160 E CA -0.847 55.270 56.400 -0.471 0.000 0.760 160 E CB 1.844 31.414 29.700 -0.218 0.000 1.206 160 E HN 0.853 nan 8.360 nan 0.000 0.419 161 A N 2.615 125.201 122.820 -0.390 0.000 2.637 161 A HA 0.949 5.269 4.320 0.000 0.000 0.258 161 A C -0.396 177.130 177.584 -0.095 0.000 1.250 161 A CA 0.081 51.978 52.037 -0.234 0.000 0.931 161 A CB 1.447 20.461 19.000 0.023 0.000 1.488 161 A HN 0.858 nan 8.150 nan 0.000 0.464 162 S N -3.257 112.422 115.700 -0.035 0.000 2.752 162 S HA 0.372 4.842 4.470 0.000 0.000 0.279 162 S C 0.192 174.791 174.600 -0.001 0.000 0.949 162 S CA 0.403 58.593 58.200 -0.017 0.000 0.916 162 S CB -0.272 62.909 63.200 -0.032 0.000 1.157 162 S HN 2.075 nan 8.310 nan 0.000 0.459 163 G N 0.714 109.515 108.800 0.002 0.000 3.210 163 G HA2 0.314 4.274 3.960 0.000 0.000 0.220 163 G HA3 0.314 4.274 3.960 0.000 0.000 0.220 163 G C 0.622 175.523 174.900 0.003 0.000 1.200 163 G CA 0.753 45.856 45.100 0.004 0.000 0.834 163 G HN 0.991 nan 8.290 nan 0.000 0.524 164 E N -1.417 118.782 120.200 -0.001 0.000 2.485 164 E HA 0.464 4.814 4.350 0.000 0.000 0.213 164 E C 0.974 177.575 176.600 0.002 0.000 0.923 164 E CA 0.456 56.855 56.400 -0.001 0.000 1.054 164 E CB 0.640 30.337 29.700 -0.006 0.000 1.077 164 E HN 0.362 nan 8.360 nan 0.000 0.509 165 G N -0.848 107.952 108.800 -0.001 0.000 2.350 165 G HA2 0.304 4.264 3.960 0.000 0.000 0.276 165 G HA3 0.304 4.264 3.960 0.000 0.000 0.276 165 G C -1.668 173.212 174.900 -0.034 0.000 1.313 165 G CA -0.347 44.754 45.100 0.001 0.000 0.903 165 G HN 0.218 nan 8.290 nan 0.000 0.490 166 V N 0.152 120.037 119.914 -0.049 0.000 2.914 166 V HA 0.825 4.945 4.120 0.000 0.000 0.314 166 V C -0.500 175.501 176.094 -0.156 0.000 1.084 166 V CA -0.660 61.544 62.300 -0.159 0.000 0.963 166 V CB 1.905 33.689 31.823 -0.064 0.000 1.025 166 V HN 0.715 nan 8.190 nan 0.000 0.432 167 I N 3.674 124.078 120.570 -0.277 0.000 2.619 167 I HA 0.532 4.702 4.170 0.000 0.000 0.292 167 I C -1.171 174.865 176.117 -0.135 0.000 1.100 167 I CA -0.291 60.928 61.300 -0.135 0.000 1.043 167 I CB 2.229 40.169 38.000 -0.101 0.000 1.239 167 I HN 0.391 nan 8.210 nan 0.000 0.420 168 I N 5.914 126.505 120.570 0.036 0.000 2.436 168 I HA 0.445 4.615 4.170 0.000 0.000 0.289 168 I C -0.552 175.655 176.117 0.150 0.000 1.010 168 I CA -0.570 60.773 61.300 0.072 0.000 1.098 168 I CB 1.893 39.984 38.000 0.152 0.000 1.266 168 I HN 0.440 nan 8.210 nan 0.000 0.434 169 K N 5.050 125.470 120.400 0.034 0.000 2.422 169 K HA 0.516 4.836 4.320 0.000 0.000 0.251 169 K C -1.077 175.523 176.600 -0.001 0.000 0.933 169 K CA -0.888 55.458 56.287 0.099 0.000 0.798 169 K CB 1.895 34.437 32.500 0.069 0.000 1.238 169 K HN 0.342 nan 8.250 nan 0.000 0.428 170 K N 3.514 123.988 120.400 0.124 0.000 2.478 170 K HA 0.247 4.567 4.320 0.000 0.000 0.236 170 K C -1.278 175.390 176.600 0.112 0.000 1.021 170 K CA -0.794 55.535 56.287 0.069 0.000 1.010 170 K CB 0.466 33.078 32.500 0.187 0.000 1.331 170 K HN 0.517 nan 8.250 nan 0.000 0.470 171 R N 1.598 122.134 120.500 0.060 0.000 2.390 171 R HA 0.292 4.632 4.340 0.000 0.000 0.291 171 R C -0.554 175.774 176.300 0.047 0.000 1.070 171 R CA -0.525 55.608 56.100 0.055 0.000 1.014 171 R CB 0.316 30.637 30.300 0.035 0.000 1.007 171 R HN 0.458 nan 8.270 nan 0.000 0.466 172 Q N 4.272 124.100 119.800 0.047 0.000 2.322 172 Q HA 0.264 4.604 4.340 0.000 0.000 0.256 172 Q C 0.046 176.062 176.000 0.027 0.000 0.960 172 Q CA -0.738 55.088 55.803 0.038 0.000 0.934 172 Q CB 0.732 29.493 28.738 0.038 0.000 1.200 172 Q HN 0.735 nan 8.270 nan 0.000 0.435 173 I N 2.138 122.721 120.570 0.021 0.000 2.775 173 I HA 0.222 4.392 4.170 0.000 0.000 0.290 173 I C -0.232 175.894 176.117 0.015 0.000 1.203 173 I CA 0.150 61.460 61.300 0.016 0.000 1.433 173 I CB -0.578 37.429 38.000 0.013 0.000 1.354 173 I HN 0.745 nan 8.210 nan 0.000 0.579 174 T N 2.940 117.501 114.554 0.013 0.000 2.926 174 T HA 0.662 5.012 4.350 0.000 0.000 0.289 174 T C -2.552 172.153 174.700 0.009 0.000 1.054 174 T CA -1.671 60.435 62.100 0.011 0.000 1.015 174 T CB 0.820 69.695 68.868 0.011 0.000 1.167 174 T HN 0.525 nan 8.240 nan 0.000 0.526 175 P HA 0.434 nan 4.420 nan 0.000 0.258 175 P C -1.044 176.260 177.300 0.006 0.000 1.172 175 P CA 0.507 63.611 63.100 0.006 0.000 0.762 175 P CB 0.164 31.868 31.700 0.005 0.000 0.764 176 D N 0.972 121.376 120.400 0.005 0.000 2.599 176 D HA 0.374 5.015 4.640 0.000 0.000 0.252 176 D C -0.816 175.486 176.300 0.004 0.000 1.232 176 D CA -0.668 53.335 54.000 0.005 0.000 0.819 176 D CB 1.564 42.367 40.800 0.005 0.000 1.401 176 D HN 0.105 nan 8.370 nan 0.000 0.429 177 V N 0.000 119.916 119.914 0.004 0.000 2.409 177 V HA 0.000 4.120 4.120 0.000 0.000 0.244 177 V CA 0.000 62.302 62.300 0.003 0.000 1.235 177 V CB 0.000 31.825 31.823 0.003 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556