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 3iy2_1_B DATA FIRST_RESID 108 DATA SEQUENCE SGTVLARPGA SVKMSCKASG YTFTYWMHWV KQRPGQGLEW IGAIFPGNSD DATA SEQUENCE SDYNQKFKGK AKLTAVTSTS NETAYMDLSS LTDSAVYYCT RKDYGTEVFV DATA SEQUENCE YWGQGTLVTV S 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 108 S HA 0.000 nan 4.470 nan 0.000 0.327 108 S C 0.000 174.582 174.600 -0.029 0.000 1.055 108 S CA 0.000 58.201 58.200 0.002 0.000 1.107 108 S CB 0.000 63.208 63.200 0.013 0.000 0.593 109 G N -0.021 108.752 108.800 -0.044 0.000 2.163 109 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.213 109 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.213 109 G C 0.408 175.242 174.900 -0.110 0.000 0.991 109 G CA 0.886 45.943 45.100 -0.073 0.000 0.653 109 G HN 1.889 nan 8.290 nan 0.000 0.518 110 T N -2.558 111.935 114.554 -0.102 0.000 2.900 110 T HA 0.863 5.213 4.350 -0.000 0.000 0.326 110 T C 0.811 175.456 174.700 -0.093 0.000 1.145 110 T CA 0.552 62.578 62.100 -0.124 0.000 0.963 110 T CB 1.919 70.720 68.868 -0.111 0.000 1.512 110 T HN 1.943 nan 8.240 nan 0.000 0.552 111 V N -1.516 118.349 119.914 -0.083 0.000 2.172 111 V HA 0.114 4.234 4.120 -0.000 0.000 0.347 111 V C -1.722 174.336 176.094 -0.061 0.000 1.850 111 V CA -0.498 61.765 62.300 -0.061 0.000 0.826 111 V CB -0.207 31.586 31.823 -0.050 0.000 1.060 111 V HN 1.154 nan 8.190 nan 0.000 0.183 112 L N 2.375 123.570 121.223 -0.048 0.000 2.312 112 L HA 0.915 5.255 4.340 -0.000 0.000 0.281 112 L C 0.106 176.947 176.870 -0.049 0.000 1.070 112 L CA 0.875 55.689 54.840 -0.042 0.000 0.805 112 L CB 0.482 42.523 42.059 -0.031 0.000 1.174 112 L HN 1.578 nan 8.230 nan 0.000 0.434 113 A N 5.476 128.265 122.820 -0.052 0.000 2.549 113 A HA 0.811 5.131 4.320 -0.000 0.000 0.297 113 A C -0.984 176.573 177.584 -0.046 0.000 1.061 113 A CA -0.945 51.059 52.037 -0.055 0.000 0.690 113 A CB 1.506 20.461 19.000 -0.076 0.000 1.287 113 A HN 0.688 nan 8.150 nan 0.000 0.402 114 R N 1.089 121.564 120.500 -0.042 0.000 2.459 114 R HA 0.480 4.820 4.340 -0.000 0.000 0.281 114 R C -2.993 173.283 176.300 -0.040 0.000 1.050 114 R CA -2.046 54.033 56.100 -0.035 0.000 1.055 114 R CB -0.591 29.691 30.300 -0.030 0.000 1.045 114 R HN 0.288 nan 8.270 nan 0.000 0.495 115 P HA 0.020 nan 4.420 nan 0.000 0.258 115 P C 0.657 177.933 177.300 -0.041 0.000 1.172 115 P CA 1.548 64.626 63.100 -0.036 0.000 0.762 115 P CB 0.266 31.949 31.700 -0.029 0.000 0.764 116 G N 1.763 110.533 108.800 -0.051 0.000 2.218 116 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 116 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 116 G C 0.518 175.378 174.900 -0.066 0.000 0.994 116 G CA -0.000 45.067 45.100 -0.054 0.000 0.637 116 G HN 0.815 nan 8.290 nan 0.000 0.505 117 A N 0.075 122.853 122.820 -0.070 0.000 2.262 117 A HA 0.836 5.156 4.320 -0.000 0.000 0.273 117 A C 0.990 178.502 177.584 -0.120 0.000 1.202 117 A CA 1.166 53.156 52.037 -0.079 0.000 0.811 117 A CB 0.333 19.292 19.000 -0.069 0.000 1.159 117 A HN 2.041 nan 8.150 nan 0.000 0.505 118 S N -2.417 113.207 115.700 -0.128 0.000 2.632 118 S HA 0.789 5.259 4.470 -0.000 0.000 0.289 118 S C -0.873 173.617 174.600 -0.183 0.000 1.115 118 S CA -0.359 57.713 58.200 -0.213 0.000 0.889 118 S CB 1.434 64.515 63.200 -0.199 0.000 1.116 118 S HN 1.898 nan 8.310 nan 0.000 0.486 119 V N 0.250 120.011 119.914 -0.256 0.000 3.108 119 V HA 0.657 4.777 4.120 -0.000 0.000 0.287 119 V C -1.935 174.068 176.094 -0.151 0.000 1.436 119 V CA -0.636 61.559 62.300 -0.175 0.000 1.001 119 V CB 2.340 34.028 31.823 -0.225 0.000 1.141 119 V HN 1.156 nan 8.190 nan 0.000 0.443 120 K N 5.562 125.925 120.400 -0.061 0.000 2.463 120 K HA 0.736 5.056 4.320 -0.000 0.000 0.255 120 K C -0.957 175.574 176.600 -0.116 0.000 0.942 120 K CA -0.620 55.656 56.287 -0.019 0.000 0.814 120 K CB 1.687 34.249 32.500 0.102 0.000 1.122 120 K HN 0.740 nan 8.250 nan 0.000 0.425 121 M N 1.593 121.055 119.600 -0.229 0.000 2.444 121 M HA 0.377 4.857 4.480 -0.000 0.000 0.319 121 M C -0.301 175.951 176.300 -0.081 0.000 1.183 121 M CA -0.518 54.639 55.300 -0.240 0.000 1.032 121 M CB 2.045 34.334 32.600 -0.518 0.000 1.569 121 M HN 0.524 nan 8.290 nan 0.000 0.468 122 S N -0.230 115.500 115.700 0.050 0.000 2.745 122 S HA 0.707 5.177 4.470 -0.000 0.000 0.306 122 S C -1.626 173.151 174.600 0.294 0.000 1.137 122 S CA -0.772 57.532 58.200 0.173 0.000 0.900 122 S CB 2.161 65.422 63.200 0.102 0.000 1.176 122 S HN 0.848 nan 8.310 nan 0.000 0.520 123 C N 2.170 121.616 119.300 0.243 0.000 2.887 123 C HA 0.436 4.896 4.460 -0.000 0.000 0.379 123 C C -1.534 173.554 174.990 0.163 0.000 1.064 123 C CA -0.723 58.371 59.018 0.126 0.000 1.282 123 C CB -0.442 27.284 27.740 -0.023 0.000 1.749 123 C HN 0.868 nan 8.230 nan 0.000 0.489 124 K N 4.149 124.648 120.400 0.165 0.000 2.253 124 K HA 0.655 4.975 4.320 -0.000 0.000 0.277 124 K C 0.132 176.974 176.600 0.402 0.000 1.053 124 K CA 0.045 56.467 56.287 0.225 0.000 0.892 124 K CB 1.656 34.245 32.500 0.150 0.000 1.102 124 K HN 0.772 nan 8.250 nan 0.000 0.469 125 A N 2.020 125.062 122.820 0.370 0.000 2.306 125 A HA 0.645 4.965 4.320 -0.000 0.000 0.330 125 A C -0.467 177.178 177.584 0.102 0.000 1.146 125 A CA -0.457 51.736 52.037 0.261 0.000 0.827 125 A CB 1.476 20.462 19.000 -0.025 0.000 1.178 125 A HN 0.552 nan 8.150 nan 0.000 0.490 126 S N -0.575 115.142 115.700 0.029 0.000 2.543 126 S HA 0.619 5.089 4.470 -0.000 0.000 0.274 126 S C 0.246 174.825 174.600 -0.035 0.000 1.149 126 S CA 0.689 58.897 58.200 0.014 0.000 0.866 126 S CB 1.014 64.243 63.200 0.049 0.000 1.111 126 S HN 2.615 nan 8.310 nan 0.000 0.457 127 G N 1.900 110.648 108.800 -0.088 0.000 2.697 127 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.200 127 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.200 127 G C -0.792 173.864 174.900 -0.406 0.000 1.106 127 G CA 0.047 45.021 45.100 -0.210 0.000 0.748 127 G HN 0.791 nan 8.290 nan 0.000 0.503 128 Y N -0.027 120.208 120.300 -0.107 0.000 2.576 128 Y HA 0.623 5.173 4.550 -0.000 0.000 0.346 128 Y C 1.435 177.304 175.900 -0.051 0.000 1.018 128 Y CA 0.163 58.212 58.100 -0.086 0.000 1.050 128 Y CB 2.134 40.512 38.460 -0.136 0.000 1.280 128 Y HN 0.005 nan 8.280 nan 0.000 0.474 129 T N 1.316 115.974 114.554 0.174 0.000 3.054 129 T HA 0.099 4.449 4.350 -0.000 0.000 0.259 129 T C -0.947 173.892 174.700 0.231 0.000 1.092 129 T CA 0.870 63.051 62.100 0.136 0.000 1.121 129 T CB -0.067 68.862 68.868 0.102 0.000 0.912 129 T HN 0.343 nan 8.240 nan 0.000 0.489 130 F N 1.515 121.476 119.950 0.019 0.000 2.688 130 F HA 0.423 4.950 4.527 -0.000 0.000 0.308 130 F C -0.736 175.024 175.800 -0.065 0.000 1.117 130 F CA -1.399 56.575 58.000 -0.042 0.000 0.976 130 F CB 0.964 39.939 39.000 -0.042 0.000 1.291 130 F HN -0.054 nan 8.300 nan 0.000 0.439 131 T N 1.236 115.335 114.554 -0.758 0.000 2.948 131 T HA 0.309 4.659 4.350 -0.000 0.000 0.285 131 T C 0.140 174.312 174.700 -0.880 0.000 1.019 131 T CA -0.236 61.492 62.100 -0.619 0.000 1.013 131 T CB 1.464 70.041 68.868 -0.484 0.000 1.117 131 T HN 0.644 nan 8.240 nan 0.000 0.533 132 Y N -0.119 119.827 120.300 -0.589 0.000 2.365 132 Y HA 0.384 4.934 4.550 -0.000 0.000 0.293 132 Y C -0.249 175.368 175.900 -0.472 0.000 1.119 132 Y CA -0.772 56.984 58.100 -0.572 0.000 1.203 132 Y CB 0.306 38.327 38.460 -0.731 0.000 1.026 132 Y HN 0.679 nan 8.280 nan 0.000 0.549 133 W N 0.702 121.840 121.300 -0.270 0.000 3.097 133 W HA 0.501 5.161 4.660 -0.000 0.000 0.335 133 W C -1.129 175.345 176.519 -0.075 0.000 1.114 133 W CA -0.769 56.495 57.345 -0.134 0.000 1.231 133 W CB 1.332 30.819 29.460 0.045 0.000 1.388 133 W HN -0.396 nan 8.180 nan 0.000 0.485 134 M N 3.725 123.399 119.600 0.123 0.000 2.436 134 M HA 0.380 4.860 4.480 -0.000 0.000 0.331 134 M C -0.555 175.754 176.300 0.015 0.000 1.135 134 M CA -0.659 54.656 55.300 0.025 0.000 0.987 134 M CB 2.127 34.675 32.600 -0.087 0.000 1.687 134 M HN 0.427 nan 8.290 nan 0.000 0.445 135 H N 0.984 119.854 119.070 -0.332 0.000 2.747 135 H HA 0.414 4.970 4.556 -0.000 0.000 0.371 135 H C -2.005 173.022 175.328 -0.502 0.000 1.161 135 H CA -0.623 55.140 56.048 -0.476 0.000 1.167 135 H CB 1.759 30.878 29.762 -1.072 0.000 1.732 135 H HN 0.748 nan 8.280 nan 0.000 0.544 136 W N 3.373 124.035 121.300 -1.062 0.000 2.529 136 W HA 0.500 5.160 4.660 -0.000 0.000 0.321 136 W C -1.046 175.115 176.519 -0.597 0.000 1.047 136 W CA -0.572 56.429 57.345 -0.573 0.000 1.216 136 W CB 1.809 31.121 29.460 -0.247 0.000 1.357 136 W HN 0.169 nan 8.180 nan 0.000 0.489 137 V N 4.222 124.131 119.914 -0.008 0.000 2.760 137 V HA 0.426 4.546 4.120 -0.000 0.000 0.309 137 V C -0.296 175.854 176.094 0.094 0.000 1.077 137 V CA -1.309 61.080 62.300 0.149 0.000 0.910 137 V CB 1.811 33.842 31.823 0.347 0.000 1.008 137 V HN 0.511 nan 8.190 nan 0.000 0.424 138 K N 3.359 123.701 120.400 -0.095 0.000 2.238 138 K HA 0.819 5.139 4.320 -0.000 0.000 0.239 138 K C -0.968 175.569 176.600 -0.105 0.000 0.987 138 K CA -0.936 55.146 56.287 -0.342 0.000 0.857 138 K CB 2.624 34.545 32.500 -0.965 0.000 1.154 138 K HN 0.566 nan 8.250 nan 0.000 0.439 139 Q N 1.697 121.423 119.800 -0.123 0.000 2.290 139 Q HA 0.206 4.546 4.340 -0.000 0.000 0.269 139 Q C -1.143 174.828 176.000 -0.049 0.000 1.016 139 Q CA -0.878 54.917 55.803 -0.013 0.000 0.754 139 Q CB 1.700 30.497 28.738 0.099 0.000 1.247 139 Q HN 0.749 nan 8.270 nan 0.000 0.451 140 R N 3.328 123.815 120.500 -0.023 0.000 2.637 140 R HA 0.402 4.742 4.340 -0.000 0.000 0.269 140 R C -1.808 174.492 176.300 -0.000 0.000 1.089 140 R CA -0.921 55.172 56.100 -0.011 0.000 1.177 140 R CB 0.112 30.416 30.300 0.006 0.000 1.091 140 R HN 0.317 nan 8.270 nan 0.000 0.540 141 P HA -0.091 nan 4.420 nan 0.000 0.219 141 P C 0.733 178.038 177.300 0.008 0.000 1.146 141 P CA 1.607 64.711 63.100 0.005 0.000 0.808 141 P CB -0.105 31.599 31.700 0.006 0.000 0.779 142 G N -0.547 108.259 108.800 0.010 0.000 3.327 142 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.240 142 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.240 142 G C 0.405 175.313 174.900 0.013 0.000 1.222 142 G CA -0.096 45.011 45.100 0.011 0.000 0.871 142 G HN 0.250 nan 8.290 nan 0.000 0.525 143 Q N -2.275 117.533 119.800 0.014 0.000 2.385 143 Q HA -0.148 4.192 4.340 -0.000 0.000 0.215 143 Q C 1.021 177.033 176.000 0.020 0.000 0.671 143 Q CA 0.457 56.270 55.803 0.016 0.000 1.335 143 Q CB -1.882 26.864 28.738 0.013 0.000 1.425 143 Q HN 0.571 nan 8.270 nan 0.000 0.781 144 G N 0.715 109.529 108.800 0.023 0.000 2.415 144 G HA2 0.538 4.498 3.960 -0.000 0.000 0.269 144 G HA3 0.538 4.498 3.960 -0.000 0.000 0.269 144 G C -0.316 174.609 174.900 0.040 0.000 1.209 144 G CA -0.508 44.611 45.100 0.032 0.000 0.835 144 G HN 0.056 nan 8.290 nan 0.000 0.534 145 L N 1.475 122.732 121.223 0.057 0.000 2.309 145 L HA 0.480 4.820 4.340 -0.000 0.000 0.282 145 L C 0.105 177.044 176.870 0.116 0.000 1.036 145 L CA -0.433 54.455 54.840 0.079 0.000 0.806 145 L CB 1.679 43.789 42.059 0.086 0.000 1.220 145 L HN 0.545 nan 8.230 nan 0.000 0.429 146 E N 1.748 122.026 120.200 0.130 0.000 2.293 146 E HA 0.175 4.525 4.350 -0.000 0.000 0.270 146 E C -1.705 175.062 176.600 0.278 0.000 0.879 146 E CA -0.795 55.723 56.400 0.197 0.000 0.756 146 E CB 2.442 32.245 29.700 0.172 0.000 1.208 146 E HN 0.423 nan 8.360 nan 0.000 0.428 147 W N 5.309 126.724 121.300 0.191 0.000 2.311 147 W HA 0.273 4.933 4.660 -0.000 0.000 0.310 147 W C -0.022 176.647 176.519 0.250 0.000 1.274 147 W CA -0.235 57.263 57.345 0.255 0.000 1.215 147 W CB 0.460 30.047 29.460 0.213 0.000 1.227 147 W HN 0.661 nan 8.180 nan 0.000 0.523 148 I N 4.348 124.764 120.570 -0.256 0.000 2.729 148 I HA 0.463 4.633 4.170 -0.000 0.000 0.256 148 I C 0.788 176.515 176.117 -0.650 0.000 1.115 148 I CA 0.752 61.783 61.300 -0.448 0.000 1.446 148 I CB 0.071 37.850 38.000 -0.368 0.000 1.176 148 I HN 0.524 nan 8.210 nan 0.000 0.446 149 G N 0.449 108.941 108.800 -0.513 0.000 2.576 149 G HA2 0.669 4.629 3.960 -0.000 0.000 0.290 149 G HA3 0.669 4.629 3.960 -0.000 0.000 0.290 149 G C -2.022 173.006 174.900 0.213 0.000 1.442 149 G CA -0.016 44.867 45.100 -0.362 0.000 0.792 149 G HN 0.418 nan 8.290 nan 0.000 0.491 150 A N -0.150 122.831 122.820 0.268 0.000 2.488 150 A HA 0.812 5.132 4.320 -0.000 0.000 0.298 150 A C -1.455 176.454 177.584 0.540 0.000 1.044 150 A CA -0.468 51.886 52.037 0.528 0.000 0.693 150 A CB 1.513 20.905 19.000 0.654 0.000 1.272 150 A HN 1.466 nan 8.150 nan 0.000 0.402 151 I N 1.376 122.245 120.570 0.498 0.000 2.647 151 I HA 0.685 4.855 4.170 -0.000 0.000 0.295 151 I C -1.822 174.216 176.117 -0.132 0.000 1.078 151 I CA -1.003 60.427 61.300 0.217 0.000 1.048 151 I CB 1.796 39.872 38.000 0.126 0.000 1.239 151 I HN 0.681 nan 8.210 nan 0.000 0.421 152 F N 9.171 128.828 119.950 -0.489 0.000 2.361 152 F HA 0.638 5.165 4.527 -0.000 0.000 0.364 152 F C -2.487 173.149 175.800 -0.273 0.000 1.117 152 F CA -2.510 55.022 58.000 -0.780 0.000 1.071 152 F CB 1.072 39.546 39.000 -0.878 0.000 1.188 152 F HN 0.203 nan 8.300 nan 0.000 0.464 153 P HA 0.335 nan 4.420 nan 0.000 0.274 153 P C 0.038 177.149 177.300 -0.315 0.000 1.231 153 P CA 0.557 63.537 63.100 -0.200 0.000 0.790 153 P CB 1.033 32.738 31.700 0.007 0.000 0.951 154 G N 1.410 110.110 108.800 -0.165 0.000 2.132 154 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.228 154 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.228 154 G C 0.546 175.451 174.900 0.008 0.000 1.000 154 G CA 0.358 45.374 45.100 -0.140 0.000 0.693 154 G HN 0.657 nan 8.290 nan 0.000 0.515 155 N N -1.236 117.501 118.700 0.061 0.000 2.004 155 N HA -0.035 4.705 4.740 -0.000 0.000 0.282 155 N C 1.015 176.592 175.510 0.113 0.000 1.294 155 N CA 1.366 54.492 53.050 0.127 0.000 0.738 155 N CB -0.479 38.156 38.487 0.247 0.000 1.528 155 N HN 0.789 nan 8.380 nan 0.000 0.642 156 S N 0.835 116.592 115.700 0.096 0.000 3.561 156 S HA -0.155 4.315 4.470 -0.000 0.000 0.318 156 S C -0.637 174.038 174.600 0.126 0.000 1.181 156 S CA 1.174 59.429 58.200 0.092 0.000 0.916 156 S CB -1.372 61.873 63.200 0.075 0.000 0.966 156 S HN 0.509 nan 8.310 nan 0.000 0.550 157 D N 1.372 121.864 120.400 0.154 0.000 2.362 157 D HA 0.599 5.238 4.640 -0.000 0.000 0.242 157 D C 0.406 176.820 176.300 0.190 0.000 1.132 157 D CA 0.374 54.472 54.000 0.164 0.000 0.907 157 D CB 1.168 42.062 40.800 0.157 0.000 1.195 157 D HN 0.243 nan 8.370 nan 0.000 0.429 158 S N 0.111 115.924 115.700 0.189 0.000 2.618 158 S HA 0.574 5.044 4.470 -0.000 0.000 0.277 158 S C -1.344 173.301 174.600 0.074 0.000 1.138 158 S CA -0.778 57.488 58.200 0.110 0.000 0.844 158 S CB 2.599 65.885 63.200 0.143 0.000 1.127 158 S HN 0.499 nan 8.310 nan 0.000 0.474 159 D N -0.276 120.021 120.400 -0.172 0.000 2.769 159 D HA 0.543 5.183 4.640 -0.000 0.000 0.219 159 D C -2.111 174.082 176.300 -0.179 0.000 1.245 159 D CA -0.107 53.923 54.000 0.050 0.000 0.801 159 D CB 0.939 41.892 40.800 0.256 0.000 1.598 159 D HN 0.407 nan 8.370 nan 0.000 0.485 160 Y N 0.780 121.199 120.300 0.197 0.000 2.597 160 Y HA 0.347 4.897 4.550 -0.000 0.000 0.340 160 Y C 0.558 176.447 175.900 -0.017 0.000 1.097 160 Y CA -1.169 56.822 58.100 -0.182 0.000 1.037 160 Y CB 1.280 39.722 38.460 -0.031 0.000 1.305 160 Y HN 0.374 nan 8.280 nan 0.000 0.463 161 N N 0.168 118.875 118.700 0.012 0.000 2.405 161 N HA 0.087 4.827 4.740 -0.000 0.000 0.269 161 N C 0.477 176.088 175.510 0.168 0.000 1.249 161 N CA -0.330 52.877 53.050 0.263 0.000 0.974 161 N CB 0.548 39.254 38.487 0.366 0.000 1.204 161 N HN 0.567 nan 8.380 nan 0.000 0.565 162 Q N 0.027 119.899 119.800 0.119 0.000 2.124 162 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 162 Q C 1.569 177.541 176.000 -0.047 0.000 0.977 162 Q CA 1.273 57.103 55.803 0.044 0.000 0.850 162 Q CB -0.546 28.210 28.738 0.029 0.000 0.901 162 Q HN 0.803 nan 8.270 nan 0.000 0.429 163 K N -0.136 120.199 120.400 -0.108 0.000 2.097 163 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 163 K C 0.887 177.104 176.600 -0.638 0.000 1.052 163 K CA 1.774 57.821 56.287 -0.400 0.000 0.932 163 K CB -0.069 32.132 32.500 -0.499 0.000 0.716 163 K HN 0.195 nan 8.250 nan 0.000 0.455 164 F N -0.268 119.659 119.950 -0.038 0.000 2.746 164 F HA 0.273 4.800 4.527 -0.000 0.000 0.320 164 F C 0.051 175.757 175.800 -0.157 0.000 1.097 164 F CA -0.888 57.060 58.000 -0.086 0.000 1.195 164 F CB 0.485 39.438 39.000 -0.078 0.000 1.056 164 F HN -0.231 nan 8.300 nan 0.000 0.562 165 K N 1.058 121.448 120.400 -0.016 0.000 2.504 165 K HA 0.274 4.594 4.320 -0.000 0.000 0.278 165 K C 1.257 177.784 176.600 -0.122 0.000 1.025 165 K CA 1.336 57.572 56.287 -0.084 0.000 1.093 165 K CB -0.084 32.420 32.500 0.007 0.000 0.873 165 K HN 0.424 nan 8.250 nan 0.000 0.483 166 G N 3.355 112.037 108.800 -0.196 0.000 2.179 166 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 166 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 166 G C 0.654 175.478 174.900 -0.126 0.000 0.977 166 G CA 0.826 45.849 45.100 -0.129 0.000 0.641 166 G HN 0.647 nan 8.290 nan 0.000 0.533 167 K N -0.477 119.832 120.400 -0.152 0.000 2.443 167 K HA 0.613 4.933 4.320 -0.000 0.000 0.200 167 K C 1.158 177.662 176.600 -0.159 0.000 1.278 167 K CA 0.584 56.797 56.287 -0.123 0.000 0.925 167 K CB 0.809 33.263 32.500 -0.078 0.000 1.225 167 K HN 0.563 nan 8.250 nan 0.000 0.514 168 A N 1.827 124.537 122.820 -0.183 0.000 2.295 168 A HA 0.552 4.872 4.320 -0.000 0.000 0.318 168 A C -0.971 176.495 177.584 -0.197 0.000 1.134 168 A CA -0.382 51.547 52.037 -0.179 0.000 0.827 168 A CB 0.585 19.501 19.000 -0.140 0.000 1.136 168 A HN 0.068 nan 8.150 nan 0.000 0.493 169 K N 1.448 121.856 120.400 0.013 0.000 2.668 169 K HA 0.364 4.684 4.320 -0.000 0.000 0.246 169 K C -1.626 175.124 176.600 0.250 0.000 0.976 169 K CA -0.428 55.960 56.287 0.169 0.000 0.902 169 K CB 1.855 34.456 32.500 0.168 0.000 1.172 169 K HN 0.553 nan 8.250 nan 0.000 0.452 170 L N 2.471 123.931 121.223 0.394 0.000 2.375 170 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 170 L C -0.139 176.882 176.870 0.251 0.000 1.107 170 L CA 0.721 55.747 54.840 0.310 0.000 0.806 170 L CB 1.323 43.569 42.059 0.313 0.000 1.146 170 L HN 0.866 nan 8.230 nan 0.000 0.447 171 T N 1.322 116.016 114.554 0.235 0.000 2.749 171 T HA 0.905 5.255 4.350 -0.000 0.000 0.310 171 T C -0.997 173.798 174.700 0.157 0.000 1.496 171 T CA -0.272 61.925 62.100 0.161 0.000 1.006 171 T CB 1.162 70.099 68.868 0.116 0.000 1.457 171 T HN 1.071 nan 8.240 nan 0.000 0.497 172 A N -0.159 122.722 122.820 0.102 0.000 2.581 172 A HA 0.882 5.202 4.320 -0.000 0.000 0.290 172 A C -1.544 176.072 177.584 0.052 0.000 1.119 172 A CA -0.501 51.593 52.037 0.095 0.000 0.670 172 A CB 1.619 20.683 19.000 0.107 0.000 1.280 172 A HN 1.854 nan 8.150 nan 0.000 0.425 173 V N 1.217 121.163 119.914 0.053 0.000 2.385 173 V HA 0.405 4.525 4.120 -0.000 0.000 0.277 173 V C 0.689 176.784 176.094 0.002 0.000 1.012 173 V CA 0.423 62.733 62.300 0.016 0.000 0.832 173 V CB 0.844 32.683 31.823 0.027 0.000 1.028 173 V HN 1.032 nan 8.190 nan 0.000 0.436 174 T N 3.138 117.647 114.554 -0.074 0.000 2.929 174 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 174 T C 1.858 176.497 174.700 -0.103 0.000 1.085 174 T CA 2.064 64.063 62.100 -0.168 0.000 1.125 174 T CB 0.052 68.655 68.868 -0.441 0.000 0.874 174 T HN 0.956 nan 8.240 nan 0.000 0.494 175 S N 0.185 115.845 115.700 -0.066 0.000 2.348 175 S HA -0.035 4.434 4.470 -0.000 0.000 0.219 175 S C 2.134 176.729 174.600 -0.009 0.000 1.033 175 S CA 1.191 59.366 58.200 -0.041 0.000 0.974 175 S CB -0.709 62.470 63.200 -0.036 0.000 0.868 175 S HN 0.337 nan 8.310 nan 0.000 0.459 176 T N 1.124 115.682 114.554 0.007 0.000 3.129 176 T HA 0.274 4.624 4.350 -0.000 0.000 0.251 176 T C 0.033 174.762 174.700 0.049 0.000 1.117 176 T CA 0.589 62.704 62.100 0.026 0.000 1.034 176 T CB -0.968 67.916 68.868 0.027 0.000 0.968 176 T HN 0.473 nan 8.240 nan 0.000 0.526 177 S N 2.201 117.936 115.700 0.058 0.000 3.667 177 S HA -0.127 4.343 4.470 -0.000 0.000 0.405 177 S C -0.440 174.232 174.600 0.121 0.000 0.913 177 S CA 0.131 58.387 58.200 0.095 0.000 1.288 177 S CB -1.343 61.908 63.200 0.085 0.000 0.905 177 S HN 0.664 nan 8.310 nan 0.000 0.550 178 N N 0.700 119.473 118.700 0.122 0.000 2.235 178 N HA 0.450 5.190 4.740 -0.000 0.000 0.293 178 N C -0.889 174.716 175.510 0.158 0.000 1.083 178 N CA -0.542 52.592 53.050 0.140 0.000 0.801 178 N CB 2.112 40.663 38.487 0.108 0.000 1.559 178 N HN 0.389 nan 8.380 nan 0.000 0.472 179 E N 0.500 120.817 120.200 0.196 0.000 2.199 179 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 179 E C -1.292 175.545 176.600 0.396 0.000 0.899 179 E CA -0.286 56.255 56.400 0.235 0.000 0.772 179 E CB 1.397 31.154 29.700 0.096 0.000 1.155 179 E HN 0.339 nan 8.360 nan 0.000 0.408 180 T N 1.940 116.740 114.554 0.411 0.000 2.887 180 T HA 0.834 5.184 4.350 -0.000 0.000 0.288 180 T C -1.199 173.636 174.700 0.225 0.000 1.021 180 T CA -0.618 61.658 62.100 0.293 0.000 1.000 180 T CB 1.582 70.537 68.868 0.145 0.000 1.034 180 T HN 0.511 nan 8.240 nan 0.000 0.467 181 A N 2.166 124.869 122.820 -0.196 0.000 2.353 181 A HA 0.631 4.951 4.320 -0.000 0.000 0.299 181 A C -1.722 175.727 177.584 -0.225 0.000 1.089 181 A CA -0.595 51.174 52.037 -0.447 0.000 0.736 181 A CB 0.748 18.930 19.000 -1.363 0.000 1.195 181 A HN 0.819 nan 8.150 nan 0.000 0.447 182 Y N 3.967 124.143 120.300 -0.206 0.000 2.587 182 Y HA 0.618 5.168 4.550 -0.000 0.000 0.328 182 Y C -0.327 175.474 175.900 -0.164 0.000 0.980 182 Y CA -1.058 56.945 58.100 -0.161 0.000 1.272 182 Y CB 0.707 39.115 38.460 -0.087 0.000 1.094 182 Y HN 0.642 nan 8.280 nan 0.000 0.503 183 M N 5.202 124.501 119.600 -0.503 0.000 2.216 183 M HA 0.321 4.801 4.480 -0.000 0.000 0.356 183 M C -0.987 174.962 176.300 -0.586 0.000 1.205 183 M CA 0.223 55.247 55.300 -0.460 0.000 1.122 183 M CB 0.745 33.120 32.600 -0.374 0.000 1.571 183 M HN 0.464 nan 8.290 nan 0.000 0.464 184 D N 3.269 123.418 120.400 -0.418 0.000 2.738 184 D HA 0.546 5.186 4.640 -0.000 0.000 0.237 184 D C -0.526 175.660 176.300 -0.190 0.000 1.123 184 D CA -0.373 53.414 54.000 -0.356 0.000 0.856 184 D CB 1.754 42.362 40.800 -0.320 0.000 1.552 184 D HN 0.491 nan 8.370 nan 0.000 0.480 185 L N 0.077 121.214 121.223 -0.144 0.000 3.730 185 L HA -0.182 4.158 4.340 -0.000 0.000 0.410 185 L C 0.149 176.968 176.870 -0.085 0.000 1.234 185 L CA 0.304 55.088 54.840 -0.094 0.000 0.911 185 L CB -2.732 39.280 42.059 -0.079 0.000 1.942 185 L HN 0.308 nan 8.230 nan 0.000 0.860 186 S N -0.403 115.238 115.700 -0.097 0.000 2.561 186 S HA 0.343 4.813 4.470 -0.000 0.000 0.294 186 S C 0.917 175.488 174.600 -0.049 0.000 1.294 186 S CA 0.389 58.544 58.200 -0.075 0.000 1.055 186 S CB 0.669 63.814 63.200 -0.093 0.000 0.819 186 S HN 0.456 nan 8.310 nan 0.000 0.503 187 S N 1.540 117.223 115.700 -0.028 0.000 2.704 187 S HA 0.392 4.862 4.470 -0.000 0.000 0.305 187 S C 0.955 175.549 174.600 -0.009 0.000 1.107 187 S CA -0.812 57.373 58.200 -0.025 0.000 0.993 187 S CB 1.261 64.441 63.200 -0.034 0.000 1.110 187 S HN 0.595 nan 8.310 nan 0.000 0.534 188 L N 2.216 123.433 121.223 -0.010 0.000 2.201 188 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 188 L C 2.341 179.220 176.870 0.014 0.000 1.105 188 L CA 2.191 57.030 54.840 -0.002 0.000 0.775 188 L CB -1.081 40.974 42.059 -0.006 0.000 0.913 188 L HN 0.933 nan 8.230 nan 0.000 0.440 189 T N -4.730 109.833 114.554 0.014 0.000 3.163 189 T HA -0.053 4.297 4.350 -0.000 0.000 0.260 189 T C 1.136 175.885 174.700 0.082 0.000 1.156 189 T CA 0.808 62.926 62.100 0.030 0.000 1.072 189 T CB -0.574 68.297 68.868 0.005 0.000 0.937 189 T HN 0.327 nan 8.240 nan 0.000 0.528 190 D N 1.274 121.737 120.400 0.104 0.000 2.350 190 D HA 0.135 4.775 4.640 -0.000 0.000 0.213 190 D C 0.351 176.768 176.300 0.195 0.000 1.031 190 D CA 0.100 54.224 54.000 0.206 0.000 0.861 190 D CB 0.108 41.017 40.800 0.180 0.000 0.926 190 D HN 0.361 nan 8.370 nan 0.000 0.520 191 S N 0.827 116.589 115.700 0.105 0.000 2.575 191 S HA 0.398 4.868 4.470 -0.000 0.000 0.295 191 S C 0.405 175.063 174.600 0.097 0.000 1.267 191 S CA -0.001 58.251 58.200 0.087 0.000 1.074 191 S CB 0.667 63.890 63.200 0.040 0.000 0.829 191 S HN 0.404 nan 8.310 nan 0.000 0.497 192 A N 2.963 125.861 122.820 0.131 0.000 2.437 192 A HA 0.493 4.813 4.320 -0.000 0.000 0.296 192 A C -1.156 176.459 177.584 0.052 0.000 0.974 192 A CA -0.718 51.336 52.037 0.028 0.000 0.592 192 A CB 0.281 19.213 19.000 -0.113 0.000 1.405 192 A HN 0.557 nan 8.150 nan 0.000 0.478 193 V N 0.850 120.700 119.914 -0.108 0.000 2.546 193 V HA 0.536 4.656 4.120 -0.000 0.000 0.284 193 V C -1.120 174.763 176.094 -0.352 0.000 1.050 193 V CA 0.157 62.341 62.300 -0.194 0.000 0.981 193 V CB 0.993 32.628 31.823 -0.313 0.000 0.990 193 V HN 0.673 nan 8.190 nan 0.000 0.474 194 Y N 4.742 124.813 120.300 -0.381 0.000 2.364 194 Y HA 0.650 5.200 4.550 -0.000 0.000 0.340 194 Y C -0.421 175.348 175.900 -0.218 0.000 0.975 194 Y CA -0.652 57.312 58.100 -0.227 0.000 1.089 194 Y CB 1.559 39.920 38.460 -0.164 0.000 1.192 194 Y HN 0.527 nan 8.280 nan 0.000 0.454 195 Y N 0.891 121.345 120.300 0.255 0.000 2.602 195 Y HA 0.703 5.253 4.550 -0.000 0.000 0.342 195 Y C -0.267 175.676 175.900 0.071 0.000 1.029 195 Y CA -1.530 56.699 58.100 0.215 0.000 1.080 195 Y CB 1.614 40.255 38.460 0.301 0.000 1.284 195 Y HN 0.610 nan 8.280 nan 0.000 0.485 196 C N -0.037 119.139 119.300 -0.206 0.000 2.707 196 C HA 0.998 5.458 4.460 -0.000 0.000 0.313 196 C C -0.333 174.168 174.990 -0.815 0.000 1.209 196 C CA -0.891 57.623 59.018 -0.841 0.000 1.635 196 C CB 0.899 27.817 27.740 -1.369 0.000 2.206 196 C HN 0.935 nan 8.230 nan 0.000 0.485 197 T N -0.746 113.494 114.554 -0.524 0.000 2.853 197 T HA 0.778 5.128 4.350 -0.000 0.000 0.311 197 T C -1.054 173.792 174.700 0.242 0.000 1.307 197 T CA -0.898 61.138 62.100 -0.108 0.000 1.019 197 T CB 1.198 69.691 68.868 -0.626 0.000 1.264 197 T HN 0.870 nan 8.240 nan 0.000 0.497 198 R N 0.743 121.411 120.500 0.281 0.000 2.536 198 R HA 0.795 5.135 4.340 -0.000 0.000 0.279 198 R C -0.471 175.930 176.300 0.168 0.000 1.001 198 R CA -1.115 55.035 56.100 0.083 0.000 1.027 198 R CB 0.638 30.812 30.300 -0.211 0.000 1.096 198 R HN 0.502 nan 8.270 nan 0.000 0.502 199 K N 2.045 122.575 120.400 0.217 0.000 2.483 199 K HA 0.213 4.533 4.320 -0.000 0.000 0.256 199 K C -1.203 175.459 176.600 0.104 0.000 0.961 199 K CA -0.514 55.900 56.287 0.212 0.000 0.873 199 K CB 0.961 33.661 32.500 0.333 0.000 1.107 199 K HN 0.648 nan 8.250 nan 0.000 0.432 200 D N 2.984 123.405 120.400 0.035 0.000 2.357 200 D HA 0.018 4.658 4.640 -0.000 0.000 0.242 200 D C 1.332 177.682 176.300 0.083 0.000 1.153 200 D CA -0.058 53.964 54.000 0.036 0.000 0.918 200 D CB 0.492 41.299 40.800 0.012 0.000 1.181 200 D HN 0.410 nan 8.370 nan 0.000 0.435 201 Y N 0.989 121.285 120.300 -0.006 0.000 2.014 201 Y HA -0.111 4.439 4.550 -0.000 0.000 0.270 201 Y C 2.476 178.360 175.900 -0.027 0.000 1.145 201 Y CA 1.910 59.985 58.100 -0.041 0.000 1.106 201 Y CB -0.493 37.862 38.460 -0.175 0.000 0.968 201 Y HN 0.532 nan 8.280 nan 0.000 0.484 202 G N -0.810 108.068 108.800 0.130 0.000 3.327 202 G HA2 0.144 4.104 3.960 -0.000 0.000 0.240 202 G HA3 0.144 4.104 3.960 -0.000 0.000 0.240 202 G C -0.095 174.807 174.900 0.005 0.000 1.222 202 G CA 0.013 45.138 45.100 0.043 0.000 0.871 202 G HN 0.153 nan 8.290 nan 0.000 0.525 203 T N 0.410 114.965 114.554 0.001 0.000 2.929 203 T HA 0.334 4.684 4.350 -0.000 0.000 0.284 203 T C 0.617 175.258 174.700 -0.099 0.000 1.014 203 T CA -0.606 61.471 62.100 -0.039 0.000 1.051 203 T CB 2.307 71.161 68.868 -0.024 0.000 1.028 203 T HN 0.101 nan 8.240 nan 0.000 0.485 204 E N 0.975 121.101 120.200 -0.123 0.000 2.332 204 E HA 0.100 4.450 4.350 -0.000 0.000 0.257 204 E C 1.314 177.719 176.600 -0.324 0.000 0.786 204 E CA 0.437 56.717 56.400 -0.200 0.000 1.380 204 E CB -0.648 28.962 29.700 -0.150 0.000 1.300 204 E HN 0.510 nan 8.360 nan 0.000 0.536 205 V N -0.831 118.922 119.914 -0.269 0.000 3.698 205 V HA 0.198 4.317 4.120 -0.000 0.000 0.280 205 V C 0.333 176.312 176.094 -0.192 0.000 0.995 205 V CA -0.500 61.581 62.300 -0.365 0.000 1.000 205 V CB -0.274 31.472 31.823 -0.128 0.000 1.248 205 V HN 0.108 nan 8.190 nan 0.000 0.429 206 F N 0.527 120.467 119.950 -0.016 0.000 2.404 206 F HA 0.580 5.106 4.527 -0.000 0.000 0.345 206 F C 0.318 176.108 175.800 -0.016 0.000 1.110 206 F CA -0.649 57.357 58.000 0.010 0.000 1.130 206 F CB 1.466 40.539 39.000 0.123 0.000 1.129 206 F HN 0.498 nan 8.300 nan 0.000 0.500 207 V N 1.562 121.564 119.914 0.146 0.000 2.370 207 V HA 0.438 4.558 4.120 -0.000 0.000 0.279 207 V C -0.456 175.646 176.094 0.013 0.000 1.029 207 V CA -1.277 61.069 62.300 0.077 0.000 0.870 207 V CB -0.094 31.771 31.823 0.071 0.000 0.984 207 V HN 0.599 nan 8.190 nan 0.000 0.451 208 Y N 5.756 126.164 120.300 0.179 0.000 3.137 208 Y HA -0.018 4.532 4.550 -0.000 0.000 0.348 208 Y C 1.266 177.393 175.900 0.379 0.000 1.275 208 Y CA 1.983 60.176 58.100 0.156 0.000 1.516 208 Y CB 0.174 38.612 38.460 -0.037 0.000 1.268 208 Y HN 1.018 nan 8.280 nan 0.000 0.644 209 W N -1.492 119.829 121.300 0.035 0.000 0.554 209 W HA 0.254 4.914 4.660 -0.000 0.000 0.135 209 W C -0.376 176.215 176.519 0.122 0.000 0.602 209 W CA -0.237 57.148 57.345 0.066 0.000 0.330 209 W CB -0.628 28.841 29.460 0.014 0.000 0.678 209 W HN 0.734 nan 8.180 nan 0.000 0.342 210 G N 1.967 110.684 108.800 -0.138 0.000 2.412 210 G HA2 0.406 4.366 3.960 -0.000 0.000 0.318 210 G HA3 0.406 4.366 3.960 -0.000 0.000 0.318 210 G C 0.013 175.020 174.900 0.179 0.000 1.146 210 G CA -0.263 44.766 45.100 -0.119 0.000 0.882 210 G HN 0.137 nan 8.290 nan 0.000 0.501 211 Q N 0.119 120.005 119.800 0.143 0.000 2.282 211 Q HA 0.405 4.745 4.340 -0.000 0.000 0.206 211 Q C 0.978 177.095 176.000 0.196 0.000 0.878 211 Q CA 0.602 56.511 55.803 0.177 0.000 0.944 211 Q CB 0.109 28.910 28.738 0.104 0.000 1.100 211 Q HN 1.165 nan 8.270 nan 0.000 0.509 212 G N -0.314 108.565 108.800 0.133 0.000 2.422 212 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.607 212 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.607 212 G C -0.689 174.153 174.900 -0.096 0.000 1.270 212 G CA -0.374 44.610 45.100 -0.193 0.000 0.992 212 G HN 0.170 nan 8.290 nan 0.000 0.499 213 T N -1.017 113.457 114.554 -0.133 0.000 3.964 213 T HA 0.372 4.722 4.350 -0.000 0.000 0.321 213 T C -1.290 173.375 174.700 -0.059 0.000 0.736 213 T CA 0.126 62.187 62.100 -0.064 0.000 0.946 213 T CB -0.050 68.796 68.868 -0.037 0.000 1.276 213 T HN 1.824 nan 8.240 nan 0.000 0.454 214 L N 6.406 127.599 121.223 -0.051 0.000 2.313 214 L HA 0.731 5.071 4.340 -0.000 0.000 0.282 214 L C -0.288 176.561 176.870 -0.035 0.000 1.092 214 L CA 0.166 54.989 54.840 -0.027 0.000 0.831 214 L CB 0.942 42.984 42.059 -0.028 0.000 1.159 214 L HN 0.503 nan 8.230 nan 0.000 0.442 215 V N 4.203 124.109 119.914 -0.014 0.000 2.472 215 V HA 0.549 4.669 4.120 -0.000 0.000 0.290 215 V C 0.003 176.087 176.094 -0.017 0.000 1.037 215 V CA -0.465 61.791 62.300 -0.073 0.000 0.908 215 V CB 1.781 33.485 31.823 -0.200 0.000 0.985 215 V HN 0.841 nan 8.190 nan 0.000 0.454 216 T N 3.822 118.354 114.554 -0.036 0.000 2.906 216 T HA 0.401 4.751 4.350 -0.000 0.000 0.302 216 T C -0.499 174.185 174.700 -0.027 0.000 1.002 216 T CA -0.380 61.709 62.100 -0.018 0.000 0.988 216 T CB 1.347 70.204 68.868 -0.018 0.000 0.972 216 T HN 0.291 nan 8.240 nan 0.000 0.447 217 V N 3.382 123.285 119.914 -0.018 0.000 2.334 217 V HA 0.692 4.811 4.120 -0.000 0.000 0.267 217 V C 0.316 176.399 176.094 -0.018 0.000 1.040 217 V CA -0.095 62.191 62.300 -0.025 0.000 0.866 217 V CB 0.770 32.580 31.823 -0.021 0.000 1.019 217 V HN 0.934 nan 8.190 nan 0.000 0.468 218 S N 0.000 115.687 115.700 -0.021 0.000 2.498 218 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 218 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 218 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517