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 2d4n_1_A DATA FIRST_RESID 107 DATA SEQUENCE KQPISKLTRA TPGSAGLDLC STSHTVLTPE MGPQALSTGI YGPLPPNTFG DATA SEQUENCE LILGRSSITM KGLQVYPGVI DNDYTGEIKI MAKAVNNIVT VSQGNRIAQL DATA SEQUENCE ILLPLIETDN KVQ 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 107 K HA 0.000 nan 4.320 nan 0.000 0.191 107 K C 0.000 176.553 176.600 -0.079 0.000 0.988 107 K CA 0.000 56.107 56.287 -0.300 0.000 0.838 107 K CB 0.000 32.033 32.500 -0.778 0.000 1.064 108 Q N 2.061 121.918 119.800 0.094 0.000 2.337 108 Q HA 0.486 4.826 4.340 0.000 0.000 0.266 108 Q C -2.507 173.576 176.000 0.138 0.000 1.023 108 Q CA -1.979 53.880 55.803 0.093 0.000 0.829 108 Q CB 2.057 30.850 28.738 0.091 0.000 1.306 108 Q HN 0.347 nan 8.270 nan 0.000 0.449 109 P HA 0.239 nan 4.420 nan 0.000 0.280 109 P C 0.820 178.165 177.300 0.075 0.000 1.272 109 P CA -0.465 62.687 63.100 0.086 0.000 0.819 109 P CB 0.893 32.622 31.700 0.047 0.000 1.122 110 I N -1.182 119.430 120.570 0.070 0.000 2.567 110 I HA -0.174 3.996 4.170 0.000 0.000 0.257 110 I C 1.836 177.974 176.117 0.035 0.000 1.184 110 I CA 1.736 63.067 61.300 0.052 0.000 1.451 110 I CB -1.098 36.930 38.000 0.047 0.000 1.089 110 I HN 0.204 nan 8.210 nan 0.000 0.441 111 S N 0.879 116.598 115.700 0.032 0.000 2.469 111 S HA -0.077 4.393 4.470 0.000 0.000 0.238 111 S C 1.774 176.386 174.600 0.020 0.000 0.998 111 S CA 0.637 58.850 58.200 0.022 0.000 0.957 111 S CB -0.457 62.754 63.200 0.019 0.000 0.764 111 S HN 0.476 nan 8.310 nan 0.000 0.514 112 K N 0.900 121.316 120.400 0.026 0.000 2.418 112 K HA 0.316 4.636 4.320 0.000 0.000 0.195 112 K C 0.673 177.286 176.600 0.021 0.000 1.035 112 K CA -0.018 56.284 56.287 0.024 0.000 1.003 112 K CB -0.418 32.100 32.500 0.031 0.000 0.793 112 K HN 0.482 nan 8.250 nan 0.000 0.494 113 L N 1.630 122.865 121.223 0.021 0.000 2.464 113 L HA 0.071 4.411 4.340 0.000 0.000 0.264 113 L C 0.900 177.775 176.870 0.009 0.000 1.199 113 L CA -0.075 54.774 54.840 0.015 0.000 0.818 113 L CB 0.461 42.527 42.059 0.012 0.000 1.102 113 L HN 0.080 nan 8.230 nan 0.000 0.473 114 T N -0.811 113.746 114.554 0.005 0.000 2.924 114 T HA 0.573 4.923 4.350 0.000 0.000 0.291 114 T C -0.241 174.458 174.700 -0.002 0.000 1.045 114 T CA -1.103 60.998 62.100 0.002 0.000 1.015 114 T CB 1.878 70.747 68.868 0.003 0.000 1.103 114 T HN 0.464 nan 8.240 nan 0.000 0.496 115 R N 0.116 120.614 120.500 -0.003 0.000 2.536 115 R HA 0.664 5.004 4.340 0.000 0.000 0.279 115 R C 1.358 177.654 176.300 -0.006 0.000 1.001 115 R CA -0.528 55.568 56.100 -0.006 0.000 1.027 115 R CB 1.255 31.551 30.300 -0.007 0.000 1.096 115 R HN 0.852 nan 8.270 nan 0.000 0.502 116 A N 1.067 123.883 122.820 -0.007 0.000 1.930 116 A HA -0.061 4.259 4.320 0.000 0.000 0.217 116 A C 0.870 178.451 177.584 -0.006 0.000 1.175 116 A CA 1.761 53.794 52.037 -0.006 0.000 0.627 116 A CB -0.123 18.872 19.000 -0.008 0.000 0.815 116 A HN 0.776 nan 8.150 nan 0.000 0.443 117 T N -6.761 107.789 114.554 -0.006 0.000 2.843 117 T HA 0.514 4.864 4.350 0.000 0.000 0.302 117 T C -2.687 172.009 174.700 -0.006 0.000 1.232 117 T CA -1.068 61.029 62.100 -0.006 0.000 1.009 117 T CB 1.494 70.359 68.868 -0.006 0.000 1.254 117 T HN -0.117 nan 8.240 nan 0.000 0.504 118 P HA 0.078 nan 4.420 nan 0.000 0.218 118 P C 1.479 178.775 177.300 -0.007 0.000 1.148 118 P CA 1.286 64.383 63.100 -0.006 0.000 0.822 118 P CB -0.298 31.400 31.700 -0.004 0.000 0.784 119 G N -1.349 107.446 108.800 -0.007 0.000 3.042 119 G HA2 0.004 3.964 3.960 0.000 0.000 0.212 119 G HA3 0.004 3.964 3.960 0.000 0.000 0.212 119 G C 0.274 175.168 174.900 -0.011 0.000 1.166 119 G CA -0.033 45.062 45.100 -0.009 0.000 0.767 119 G HN 0.172 nan 8.290 nan 0.000 0.546 120 S N 0.528 116.221 115.700 -0.011 0.000 2.516 120 S HA 0.378 4.848 4.470 0.000 0.000 0.282 120 S C 1.603 176.193 174.600 -0.017 0.000 1.286 120 S CA 0.089 58.281 58.200 -0.013 0.000 1.066 120 S CB 1.573 64.765 63.200 -0.012 0.000 0.884 120 S HN 0.417 nan 8.310 nan 0.000 0.491 121 A N 3.759 126.567 122.820 -0.020 0.000 1.968 121 A HA 0.254 4.574 4.320 0.000 0.000 0.217 121 A C 1.244 178.810 177.584 -0.031 0.000 1.169 121 A CA 0.939 52.960 52.037 -0.027 0.000 0.638 121 A CB -0.575 18.407 19.000 -0.029 0.000 0.812 121 A HN 0.790 nan 8.150 nan 0.000 0.446 122 G N -1.080 107.703 108.800 -0.027 0.000 2.412 122 G HA2 0.530 4.490 3.960 0.000 0.000 0.318 122 G HA3 0.530 4.490 3.960 0.000 0.000 0.318 122 G C -0.690 174.197 174.900 -0.022 0.000 1.146 122 G CA -0.676 44.406 45.100 -0.029 0.000 0.882 122 G HN 0.231 nan 8.290 nan 0.000 0.501 123 L N 1.871 123.081 121.223 -0.022 0.000 2.272 123 L HA 0.279 4.619 4.340 0.000 0.000 0.289 123 L C -0.464 176.399 176.870 -0.011 0.000 1.032 123 L CA -0.947 53.885 54.840 -0.014 0.000 0.810 123 L CB 1.374 43.426 42.059 -0.011 0.000 1.205 123 L HN 0.377 nan 8.230 nan 0.000 0.422 124 D N 4.039 124.434 120.400 -0.008 0.000 2.341 124 D HA 0.445 5.085 4.640 0.000 0.000 0.245 124 D C -0.281 176.016 176.300 -0.005 0.000 1.106 124 D CA 0.108 54.103 54.000 -0.008 0.000 0.905 124 D CB 1.898 42.694 40.800 -0.008 0.000 1.202 124 D HN 0.242 nan 8.370 nan 0.000 0.426 125 L N 1.537 122.756 121.223 -0.007 0.000 2.362 125 L HA 0.420 4.760 4.340 0.000 0.000 0.275 125 L C -0.516 176.351 176.870 -0.006 0.000 0.998 125 L CA -0.760 54.078 54.840 -0.004 0.000 0.820 125 L CB 1.880 43.934 42.059 -0.008 0.000 1.270 125 L HN 0.339 nan 8.230 nan 0.000 0.415 126 C N 0.584 119.884 119.300 -0.001 0.000 2.454 126 C HA 0.569 5.030 4.460 0.000 0.000 0.336 126 C C 0.588 175.578 174.990 0.000 0.000 1.189 126 C CA -0.789 58.228 59.018 -0.000 0.000 1.877 126 C CB 1.673 29.417 27.740 0.006 0.000 2.348 126 C HN 0.781 nan 8.230 nan 0.000 0.508 127 S N 0.508 116.206 115.700 -0.003 0.000 2.452 127 S HA 0.264 4.734 4.470 0.000 0.000 0.284 127 S C 1.201 175.808 174.600 0.012 0.000 1.171 127 S CA -0.060 58.139 58.200 -0.002 0.000 1.064 127 S CB 0.660 63.850 63.200 -0.017 0.000 0.967 127 S HN 0.949 nan 8.310 nan 0.000 0.484 128 T N 1.594 116.159 114.554 0.019 0.000 3.113 128 T HA 0.119 4.469 4.350 0.000 0.000 0.263 128 T C 0.738 175.461 174.700 0.038 0.000 1.143 128 T CA 0.513 62.632 62.100 0.030 0.000 1.090 128 T CB -0.485 68.405 68.868 0.036 0.000 0.922 128 T HN 0.688 nan 8.240 nan 0.000 0.521 129 S N -0.324 115.398 115.700 0.038 0.000 2.632 129 S HA 0.507 4.977 4.470 0.000 0.000 0.289 129 S C -0.963 173.682 174.600 0.074 0.000 1.115 129 S CA -1.104 57.133 58.200 0.061 0.000 0.889 129 S CB 1.252 64.486 63.200 0.057 0.000 1.116 129 S HN 0.426 nan 8.310 nan 0.000 0.486 130 H N 0.621 119.695 119.070 0.007 0.000 2.767 130 H HA 0.525 5.082 4.556 0.000 0.000 0.316 130 H C -0.573 174.758 175.328 0.005 0.000 1.059 130 H CA 0.744 56.795 56.048 0.005 0.000 1.461 130 H CB 0.490 30.255 29.762 0.005 0.000 1.475 130 H HN 0.698 nan 8.280 nan 0.000 0.531 131 T N 5.400 119.791 114.554 -0.270 0.000 2.881 131 T HA 0.382 4.732 4.350 0.000 0.000 0.290 131 T C -0.891 173.682 174.700 -0.211 0.000 1.000 131 T CA -0.809 61.203 62.100 -0.147 0.000 0.978 131 T CB 1.376 70.206 68.868 -0.065 0.000 0.997 131 T HN 0.352 nan 8.240 nan 0.000 0.443 132 V N 4.303 124.167 119.914 -0.084 0.000 2.459 132 V HA 0.591 4.711 4.120 0.000 0.000 0.295 132 V C -0.479 175.599 176.094 -0.027 0.000 1.029 132 V CA -0.797 61.472 62.300 -0.052 0.000 0.874 132 V CB 1.383 33.216 31.823 0.018 0.000 0.985 132 V HN 0.712 nan 8.190 nan 0.000 0.438 133 L N 4.422 125.627 121.223 -0.030 0.000 2.386 133 L HA 0.764 5.104 4.340 0.000 0.000 0.271 133 L C 0.046 176.910 176.870 -0.009 0.000 0.993 133 L CA -0.426 54.405 54.840 -0.016 0.000 0.819 133 L CB 2.578 44.623 42.059 -0.022 0.000 1.294 133 L HN 0.788 nan 8.230 nan 0.000 0.414 134 T N -1.805 112.749 114.554 0.000 0.000 2.932 134 T HA 0.465 4.815 4.350 0.000 0.000 0.289 134 T C -2.327 172.377 174.700 0.007 0.000 1.039 134 T CA -2.078 60.024 62.100 0.003 0.000 1.024 134 T CB 2.232 71.104 68.868 0.007 0.000 1.090 134 T HN 0.211 nan 8.240 nan 0.000 0.496 135 P HA -0.136 nan 4.420 nan 0.000 0.216 135 P C 1.555 178.866 177.300 0.019 0.000 1.150 135 P CA 1.008 64.115 63.100 0.012 0.000 0.837 135 P CB 0.074 31.779 31.700 0.009 0.000 0.786 136 E N -0.397 119.812 120.200 0.015 0.000 2.418 136 E HA -0.113 4.237 4.350 0.000 0.000 0.197 136 E C 1.646 178.257 176.600 0.018 0.000 1.026 136 E CA 0.824 57.233 56.400 0.016 0.000 0.862 136 E CB -0.971 28.736 29.700 0.012 0.000 0.799 136 E HN 0.309 nan 8.360 nan 0.000 0.518 137 M N 0.887 120.499 119.600 0.020 0.000 2.296 137 M HA 0.016 4.496 4.480 0.000 0.000 0.265 137 M C 1.244 177.563 176.300 0.031 0.000 1.064 137 M CA 1.191 56.504 55.300 0.022 0.000 1.109 137 M CB -0.412 32.200 32.600 0.021 0.000 1.396 137 M HN 0.313 nan 8.290 nan 0.000 0.430 138 G N 0.508 109.333 108.800 0.042 0.000 2.692 138 G HA2 -0.225 3.735 3.960 0.000 0.000 0.248 138 G HA3 -0.225 3.735 3.960 0.000 0.000 0.248 138 G C -2.752 172.203 174.900 0.092 0.000 1.340 138 G CA -1.141 43.997 45.100 0.064 0.000 0.896 138 G HN 0.168 nan 8.290 nan 0.000 0.570 139 P HA 0.249 nan 4.420 nan 0.000 0.264 139 P C -0.347 177.008 177.300 0.092 0.000 1.193 139 P CA 0.473 63.675 63.100 0.171 0.000 0.763 139 P CB 0.757 32.497 31.700 0.068 0.000 0.810 140 Q N 1.564 121.421 119.800 0.095 0.000 2.375 140 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 140 Q C -0.766 175.264 176.000 0.051 0.000 1.074 140 Q CA -0.835 55.000 55.803 0.053 0.000 0.808 140 Q CB 2.797 31.556 28.738 0.034 0.000 1.327 140 Q HN 0.369 nan 8.270 nan 0.000 0.441 141 A N 3.651 126.490 122.820 0.033 0.000 2.260 141 A HA 0.579 4.899 4.320 0.000 0.000 0.312 141 A C -0.337 177.256 177.584 0.015 0.000 1.321 141 A CA -0.474 51.578 52.037 0.025 0.000 0.928 141 A CB 0.032 19.043 19.000 0.018 0.000 1.158 141 A HN 0.624 nan 8.150 nan 0.000 0.542 142 L N 2.256 123.485 121.223 0.009 0.000 2.312 142 L HA 0.365 4.705 4.340 0.000 0.000 0.281 142 L C 0.519 177.387 176.870 -0.004 0.000 1.070 142 L CA -0.402 54.439 54.840 0.001 0.000 0.805 142 L CB 1.570 43.625 42.059 -0.007 0.000 1.174 142 L HN 0.596 nan 8.230 nan 0.000 0.434 143 S N 0.231 115.930 115.700 -0.002 0.000 2.565 143 S HA 0.252 4.722 4.470 0.000 0.000 0.274 143 S C 0.930 175.525 174.600 -0.009 0.000 1.309 143 S CA -0.369 57.825 58.200 -0.009 0.000 1.043 143 S CB 1.448 64.652 63.200 0.008 0.000 0.939 143 S HN 0.838 nan 8.310 nan 0.000 0.504 144 T N -1.539 113.000 114.554 -0.026 0.000 2.955 144 T HA 0.374 4.724 4.350 0.000 0.000 0.251 144 T C 1.408 176.114 174.700 0.009 0.000 1.002 144 T CA 0.480 62.572 62.100 -0.012 0.000 0.970 144 T CB -0.045 68.809 68.868 -0.023 0.000 1.091 144 T HN 1.136 nan 8.240 nan 0.000 0.495 145 G N 1.820 110.622 108.800 0.003 0.000 2.168 145 G HA2 -0.182 3.778 3.960 0.000 0.000 0.263 145 G HA3 -0.182 3.778 3.960 0.000 0.000 0.263 145 G C -0.022 174.986 174.900 0.180 0.000 0.977 145 G CA 0.305 45.476 45.100 0.118 0.000 0.659 145 G HN 0.584 nan 8.290 nan 0.000 0.533 146 I N 0.054 120.643 120.570 0.030 0.000 2.412 146 I HA 0.589 4.759 4.170 0.000 0.000 0.296 146 I C -0.173 175.921 176.117 -0.038 0.000 0.987 146 I CA -1.422 59.935 61.300 0.096 0.000 1.180 146 I CB 1.216 39.243 38.000 0.045 0.000 1.340 146 I HN 0.002 nan 8.210 nan 0.000 0.455 147 Y N 2.411 122.729 120.300 0.031 0.000 2.485 147 Y HA 0.602 5.152 4.550 0.000 0.000 0.345 147 Y C 0.995 176.914 175.900 0.032 0.000 0.998 147 Y CA -0.564 57.545 58.100 0.015 0.000 1.059 147 Y CB 1.799 40.239 38.460 -0.033 0.000 1.234 147 Y HN 0.691 nan 8.280 nan 0.000 0.461 148 G N 2.636 111.529 108.800 0.155 0.000 2.712 148 G HA2 0.357 4.317 3.960 0.000 0.000 0.258 148 G HA3 0.357 4.317 3.960 0.000 0.000 0.258 148 G C -2.541 172.417 174.900 0.096 0.000 1.241 148 G CA -0.840 44.351 45.100 0.151 0.000 0.923 148 G HN 0.395 nan 8.290 nan 0.000 0.548 149 P HA 0.490 nan 4.420 nan 0.000 0.287 149 P C -0.925 176.429 177.300 0.091 0.000 1.296 149 P CA -0.709 62.449 63.100 0.097 0.000 0.811 149 P CB 1.523 33.266 31.700 0.070 0.000 1.211 150 L N 0.324 121.604 121.223 0.094 0.000 2.358 150 L HA 0.559 4.899 4.340 0.000 0.000 0.268 150 L C -2.095 174.809 176.870 0.057 0.000 1.032 150 L CA -2.211 52.674 54.840 0.074 0.000 0.805 150 L CB -0.307 41.802 42.059 0.082 0.000 1.253 150 L HN 0.284 nan 8.230 nan 0.000 0.452 151 P HA 0.094 nan 4.420 nan 0.000 0.268 151 P C -2.545 174.780 177.300 0.041 0.000 1.208 151 P CA -0.811 62.309 63.100 0.033 0.000 0.777 151 P CB -0.324 31.388 31.700 0.021 0.000 0.875 152 P HA -0.077 nan 4.420 nan 0.000 0.264 152 P C 0.030 177.357 177.300 0.045 0.000 1.183 152 P CA 0.804 63.927 63.100 0.039 0.000 0.763 152 P CB -0.064 31.653 31.700 0.030 0.000 0.807 153 N N -1.183 117.551 118.700 0.057 0.000 2.782 153 N HA -0.117 4.623 4.740 0.000 0.000 0.251 153 N C -0.569 174.995 175.510 0.090 0.000 1.101 153 N CA 1.271 54.360 53.050 0.066 0.000 0.764 153 N CB -1.911 36.605 38.487 0.049 0.000 1.122 153 N HN 0.420 nan 8.380 nan 0.000 0.561 154 T N 0.170 114.783 114.554 0.099 0.000 2.907 154 T HA 0.771 5.121 4.350 0.000 0.000 0.292 154 T C -0.037 174.779 174.700 0.194 0.000 1.043 154 T CA -0.779 61.381 62.100 0.100 0.000 1.003 154 T CB 2.044 70.927 68.868 0.025 0.000 1.084 154 T HN 0.246 nan 8.240 nan 0.000 0.483 155 F N -1.047 118.911 119.950 0.014 0.000 2.691 155 F HA 0.956 5.483 4.527 0.000 0.000 0.334 155 F C -0.102 175.702 175.800 0.008 0.000 1.107 155 F CA -1.236 56.772 58.000 0.012 0.000 0.991 155 F CB 1.025 40.028 39.000 0.005 0.000 1.400 155 F HN 0.791 nan 8.300 nan 0.000 0.503 156 G N 0.731 109.482 108.800 -0.081 0.000 2.498 156 G HA2 0.683 4.643 3.960 0.000 0.000 0.312 156 G HA3 0.683 4.643 3.960 0.000 0.000 0.312 156 G C -2.162 172.672 174.900 -0.109 0.000 1.230 156 G CA -1.083 43.901 45.100 -0.193 0.000 0.968 156 G HN 0.775 nan 8.290 nan 0.000 0.481 157 L N 1.414 122.554 121.223 -0.138 0.000 2.386 157 L HA 0.465 4.805 4.340 0.000 0.000 0.271 157 L C -0.675 176.176 176.870 -0.032 0.000 0.993 157 L CA -1.056 53.765 54.840 -0.032 0.000 0.819 157 L CB 2.175 44.215 42.059 -0.031 0.000 1.294 157 L HN 0.224 nan 8.230 nan 0.000 0.414 158 I N 4.517 125.082 120.570 -0.008 0.000 2.331 158 I HA 0.482 4.652 4.170 0.000 0.000 0.292 158 I C -0.074 176.040 176.117 -0.005 0.000 0.998 158 I CA -0.198 61.096 61.300 -0.011 0.000 1.267 158 I CB 1.259 39.254 38.000 -0.008 0.000 1.386 158 I HN 0.449 nan 8.210 nan 0.000 0.476 159 L N 4.073 125.287 121.223 -0.015 0.000 2.376 159 L HA 0.641 4.981 4.340 0.000 0.000 0.258 159 L C 0.609 177.462 176.870 -0.028 0.000 1.013 159 L CA -0.967 53.862 54.840 -0.017 0.000 0.822 159 L CB 2.144 44.192 42.059 -0.018 0.000 1.388 159 L HN 0.634 nan 8.230 nan 0.000 0.413 160 G N 0.615 109.392 108.800 -0.038 0.000 2.544 160 G HA2 0.306 4.266 3.960 0.000 0.000 0.242 160 G HA3 0.306 4.266 3.960 0.000 0.000 0.242 160 G C -0.292 174.585 174.900 -0.038 0.000 1.247 160 G CA -0.418 44.653 45.100 -0.048 0.000 0.840 160 G HN 0.544 nan 8.290 nan 0.000 0.578 161 R N 0.538 121.016 120.500 -0.036 0.000 2.490 161 R HA 0.167 4.507 4.340 0.000 0.000 0.280 161 R C 1.869 178.150 176.300 -0.032 0.000 1.077 161 R CA 0.328 56.410 56.100 -0.030 0.000 1.065 161 R CB 1.102 31.386 30.300 -0.027 0.000 1.003 161 R HN 0.699 nan 8.270 nan 0.000 0.470 162 S N 0.792 116.476 115.700 -0.027 0.000 2.399 162 S HA -0.206 4.264 4.470 0.000 0.000 0.231 162 S C 1.870 176.454 174.600 -0.026 0.000 1.022 162 S CA 1.535 59.720 58.200 -0.026 0.000 0.983 162 S CB -0.248 62.939 63.200 -0.021 0.000 0.803 162 S HN 0.716 nan 8.310 nan 0.000 0.480 163 S N 2.139 117.825 115.700 -0.024 0.000 2.402 163 S HA 0.048 4.518 4.470 0.000 0.000 0.229 163 S C 1.871 176.455 174.600 -0.027 0.000 1.021 163 S CA 0.865 59.052 58.200 -0.023 0.000 0.974 163 S CB -0.672 62.517 63.200 -0.019 0.000 0.800 163 S HN 0.471 nan 8.310 nan 0.000 0.484 164 I N 2.435 122.985 120.570 -0.033 0.000 2.286 164 I HA -0.084 4.086 4.170 0.000 0.000 0.245 164 I C 2.559 178.648 176.117 -0.048 0.000 1.104 164 I CA 1.309 62.585 61.300 -0.040 0.000 1.397 164 I CB -2.105 35.869 38.000 -0.043 0.000 1.072 164 I HN 0.331 nan 8.210 nan 0.000 0.417 165 T N 1.470 115.993 114.554 -0.050 0.000 2.720 165 T HA -0.175 4.175 4.350 0.000 0.000 0.268 165 T C 1.928 176.600 174.700 -0.046 0.000 1.037 165 T CA 1.328 63.394 62.100 -0.057 0.000 1.144 165 T CB -0.130 68.706 68.868 -0.053 0.000 0.864 165 T HN 0.137 nan 8.240 nan 0.000 0.444 166 M N 0.972 120.551 119.600 -0.035 0.000 2.374 166 M HA 0.006 4.486 4.480 0.000 0.000 0.264 166 M C 2.056 178.339 176.300 -0.028 0.000 1.067 166 M CA 1.036 56.319 55.300 -0.028 0.000 1.103 166 M CB -0.762 31.825 32.600 -0.022 0.000 1.402 166 M HN 0.066 nan 8.290 nan 0.000 0.444 167 K N -0.213 120.169 120.400 -0.030 0.000 2.458 167 K HA 0.327 4.647 4.320 0.000 0.000 0.194 167 K C 1.231 177.811 176.600 -0.034 0.000 1.024 167 K CA 0.606 56.876 56.287 -0.029 0.000 1.108 167 K CB -0.678 31.805 32.500 -0.028 0.000 0.846 167 K HN 0.740 nan 8.250 nan 0.000 0.518 168 G N 0.454 109.230 108.800 -0.040 0.000 2.144 168 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 168 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 168 G C -0.251 174.613 174.900 -0.059 0.000 0.988 168 G CA 0.024 45.097 45.100 -0.044 0.000 0.659 168 G HN 0.384 nan 8.290 nan 0.000 0.522 169 L N 1.277 122.458 121.223 -0.070 0.000 2.276 169 L HA 0.693 5.034 4.340 0.000 0.000 0.286 169 L C 0.300 177.094 176.870 -0.127 0.000 1.024 169 L CA -0.830 53.955 54.840 -0.091 0.000 0.826 169 L CB 1.434 43.446 42.059 -0.078 0.000 1.211 169 L HN 0.313 nan 8.230 nan 0.000 0.422 170 Q N 3.767 123.457 119.800 -0.184 0.000 2.279 170 Q HA 0.463 4.803 4.340 0.000 0.000 0.256 170 Q C -1.436 174.339 176.000 -0.376 0.000 0.937 170 Q CA -0.548 55.086 55.803 -0.282 0.000 0.933 170 Q CB 1.302 29.816 28.738 -0.374 0.000 1.189 170 Q HN 0.588 nan 8.270 nan 0.000 0.417 171 V N 5.547 125.288 119.914 -0.287 0.000 2.394 171 V HA 0.217 4.337 4.120 0.000 0.000 0.282 171 V C -0.868 175.082 176.094 -0.240 0.000 1.031 171 V CA -0.562 61.596 62.300 -0.237 0.000 0.881 171 V CB 0.597 32.357 31.823 -0.105 0.000 0.982 171 V HN 0.697 nan 8.190 nan 0.000 0.451 172 Y N 5.684 125.974 120.300 -0.016 0.000 2.335 172 Y HA 0.350 4.900 4.550 0.000 0.000 0.331 172 Y C -1.790 174.100 175.900 -0.015 0.000 1.094 172 Y CA -2.585 55.507 58.100 -0.015 0.000 1.253 172 Y CB 0.318 38.768 38.460 -0.016 0.000 1.203 172 Y HN 0.492 nan 8.280 nan 0.000 0.508 173 P HA 0.111 nan 4.420 nan 0.000 0.264 173 P C -0.118 177.227 177.300 0.075 0.000 1.193 173 P CA 0.191 63.340 63.100 0.081 0.000 0.763 173 P CB 0.683 32.423 31.700 0.068 0.000 0.810 174 G N 1.653 110.481 108.800 0.046 0.000 2.524 174 G HA2 0.530 4.490 3.960 0.000 0.000 0.310 174 G HA3 0.530 4.490 3.960 0.000 0.000 0.310 174 G C -1.220 173.696 174.900 0.026 0.000 1.279 174 G CA -0.501 44.612 45.100 0.023 0.000 0.974 174 G HN 0.332 nan 8.290 nan 0.000 0.484 175 V N 2.766 122.692 119.914 0.020 0.000 2.481 175 V HA 0.402 4.522 4.120 0.000 0.000 0.286 175 V C -0.321 175.776 176.094 0.006 0.000 1.042 175 V CA -0.733 61.610 62.300 0.072 0.000 0.928 175 V CB 1.468 33.322 31.823 0.051 0.000 0.986 175 V HN 0.508 nan 8.190 nan 0.000 0.462 176 I N 3.709 124.321 120.570 0.071 0.000 2.382 176 I HA 0.386 4.556 4.170 0.000 0.000 0.286 176 I C 0.068 176.246 176.117 0.101 0.000 1.002 176 I CA -0.745 60.545 61.300 -0.017 0.000 1.135 176 I CB 1.261 39.266 38.000 0.008 0.000 1.288 176 I HN 0.538 nan 8.210 nan 0.000 0.448 177 D N 4.536 124.960 120.400 0.039 0.000 2.368 177 D HA -0.026 4.614 4.640 0.000 0.000 0.240 177 D C 1.325 177.726 176.300 0.168 0.000 1.169 177 D CA 0.016 54.078 54.000 0.104 0.000 0.906 177 D CB 1.232 42.074 40.800 0.070 0.000 1.187 177 D HN 0.477 nan 8.370 nan 0.000 0.435 178 N N 1.082 119.878 118.700 0.160 0.000 2.094 178 N HA -0.194 4.546 4.740 0.000 0.000 0.191 178 N C 0.420 176.010 175.510 0.134 0.000 1.023 178 N CA 1.187 54.326 53.050 0.148 0.000 0.857 178 N CB 0.174 38.734 38.487 0.121 0.000 1.013 178 N HN 0.428 nan 8.380 nan 0.000 0.426 179 D N -1.367 119.110 120.400 0.129 0.000 2.427 179 D HA -0.066 4.574 4.640 0.000 0.000 0.224 179 D C -0.041 176.350 176.300 0.153 0.000 1.157 179 D CA -0.597 53.471 54.000 0.113 0.000 0.828 179 D CB -1.214 39.632 40.800 0.076 0.000 0.974 179 D HN 0.239 nan 8.370 nan 0.000 0.498 180 Y N 2.122 122.451 120.300 0.048 0.000 2.544 180 Y HA 0.252 4.802 4.550 0.000 0.000 0.330 180 Y C 1.287 177.224 175.900 0.062 0.000 1.136 180 Y CA 0.428 58.556 58.100 0.047 0.000 1.417 180 Y CB 1.088 39.573 38.460 0.042 0.000 1.229 180 Y HN 0.010 nan 8.280 nan 0.000 0.532 181 T N 1.635 115.956 114.554 -0.388 0.000 3.084 181 T HA 0.392 4.742 4.350 0.000 0.000 0.270 181 T C 0.811 175.285 174.700 -0.377 0.000 1.008 181 T CA 0.084 62.023 62.100 -0.269 0.000 0.900 181 T CB -0.305 68.500 68.868 -0.105 0.000 1.084 181 T HN 0.735 nan 8.240 nan 0.000 0.538 182 G N 0.682 108.830 108.800 -1.086 0.000 2.508 182 G HA2 0.429 4.389 3.960 0.000 0.000 0.278 182 G HA3 0.429 4.389 3.960 0.000 0.000 0.278 182 G C -0.734 173.859 174.900 -0.512 0.000 1.389 182 G CA -0.739 43.962 45.100 -0.665 0.000 1.050 182 G HN 0.483 nan 8.290 nan 0.000 0.522 183 E N -0.782 119.136 120.200 -0.469 0.000 2.289 183 E HA 0.203 4.553 4.350 0.000 0.000 0.278 183 E C -0.088 176.450 176.600 -0.104 0.000 1.032 183 E CA -0.404 55.519 56.400 -0.794 0.000 0.854 183 E CB 0.613 29.878 29.700 -0.724 0.000 1.046 183 E HN 0.216 nan 8.360 nan 0.000 0.409 184 I N 5.172 125.686 120.570 -0.092 0.000 2.505 184 I HA 0.037 4.207 4.170 0.000 0.000 0.287 184 I C 0.425 176.519 176.117 -0.038 0.000 1.104 184 I CA 0.451 61.763 61.300 0.020 0.000 1.387 184 I CB 0.304 38.317 38.000 0.022 0.000 1.404 184 I HN 0.312 nan 8.210 nan 0.000 0.528 185 K N 6.796 127.182 120.400 -0.023 0.000 2.208 185 K HA 0.646 4.966 4.320 0.000 0.000 0.247 185 K C -0.756 175.835 176.600 -0.014 0.000 0.953 185 K CA -0.853 55.422 56.287 -0.021 0.000 0.837 185 K CB 2.420 34.914 32.500 -0.010 0.000 1.131 185 K HN 0.436 nan 8.250 nan 0.000 0.431 186 I N 3.033 123.600 120.570 -0.006 0.000 2.321 186 I HA 0.236 4.406 4.170 0.000 0.000 0.291 186 I C -0.112 176.020 176.117 0.026 0.000 0.998 186 I CA -0.429 60.873 61.300 0.002 0.000 1.227 186 I CB 1.087 39.081 38.000 -0.009 0.000 1.368 186 I HN 0.380 nan 8.210 nan 0.000 0.466 187 M N 6.248 125.884 119.600 0.061 0.000 2.120 187 M HA 0.581 5.061 4.480 0.000 0.000 0.354 187 M C -0.131 176.261 176.300 0.153 0.000 1.287 187 M CA -0.062 55.321 55.300 0.138 0.000 1.103 187 M CB 1.130 33.850 32.600 0.200 0.000 1.623 187 M HN 0.695 nan 8.290 nan 0.000 0.471 188 A N 3.535 126.423 122.820 0.113 0.000 2.515 188 A HA 0.906 5.226 4.320 0.000 0.000 0.296 188 A C -1.311 176.275 177.584 0.003 0.000 1.094 188 A CA -0.783 51.237 52.037 -0.028 0.000 0.718 188 A CB 1.946 20.920 19.000 -0.042 0.000 1.307 188 A HN 0.673 nan 8.150 nan 0.000 0.408 189 K N 0.611 120.934 120.400 -0.128 0.000 2.513 189 K HA 0.687 5.007 4.320 0.000 0.000 0.251 189 K C -0.582 175.972 176.600 -0.077 0.000 0.939 189 K CA 0.079 56.338 56.287 -0.047 0.000 0.793 189 K CB 1.898 34.372 32.500 -0.044 0.000 1.241 189 K HN 1.264 nan 8.250 nan 0.000 0.431 190 A N 3.662 126.462 122.820 -0.034 0.000 2.454 190 A HA 0.224 4.544 4.320 0.000 0.000 0.260 190 A C 0.817 178.385 177.584 -0.028 0.000 1.106 190 A CA -0.371 51.645 52.037 -0.036 0.000 0.780 190 A CB 0.326 19.313 19.000 -0.022 0.000 1.044 190 A HN 0.613 nan 8.150 nan 0.000 0.498 191 V N 2.894 122.785 119.914 -0.039 0.000 2.255 191 V HA -0.176 3.945 4.120 0.000 0.000 0.243 191 V C 1.772 177.859 176.094 -0.011 0.000 1.038 191 V CA 2.447 64.729 62.300 -0.029 0.000 1.008 191 V CB -0.625 31.174 31.823 -0.040 0.000 0.645 191 V HN 1.127 nan 8.190 nan 0.000 0.449 192 N N -2.954 115.738 118.700 -0.013 0.000 1.986 192 N HA 0.080 4.820 4.740 0.000 0.000 0.227 192 N C -0.147 175.359 175.510 -0.006 0.000 1.387 192 N CA -0.272 52.774 53.050 -0.006 0.000 0.810 192 N CB 0.595 39.080 38.487 -0.004 0.000 1.140 192 N HN 0.327 nan 8.380 nan 0.000 0.504 193 N N 1.135 119.829 118.700 -0.010 0.000 2.453 193 N HA 0.339 5.079 4.740 0.000 0.000 0.290 193 N C -1.159 174.345 175.510 -0.010 0.000 1.250 193 N CA -0.601 52.444 53.050 -0.008 0.000 0.815 193 N CB 2.326 40.807 38.487 -0.010 0.000 1.381 193 N HN 0.071 nan 8.380 nan 0.000 0.510 194 I N 1.480 122.046 120.570 -0.007 0.000 2.556 194 I HA 0.129 4.299 4.170 0.000 0.000 0.284 194 I C -0.896 175.213 176.117 -0.014 0.000 1.114 194 I CA -0.115 61.181 61.300 -0.008 0.000 1.418 194 I CB 0.357 38.357 38.000 -0.001 0.000 1.394 194 I HN 0.034 nan 8.210 nan 0.000 0.552 195 V N 6.592 126.492 119.914 -0.024 0.000 2.513 195 V HA 0.392 4.512 4.120 0.000 0.000 0.299 195 V C -0.007 176.056 176.094 -0.053 0.000 1.035 195 V CA -0.459 61.819 62.300 -0.037 0.000 0.889 195 V CB 2.034 33.830 31.823 -0.045 0.000 0.988 195 V HN 0.800 nan 8.190 nan 0.000 0.440 196 T N 4.106 118.622 114.554 -0.062 0.000 2.786 196 T HA 0.653 5.003 4.350 0.000 0.000 0.283 196 T C -0.162 174.442 174.700 -0.160 0.000 0.992 196 T CA -0.244 61.787 62.100 -0.113 0.000 0.954 196 T CB 1.305 70.145 68.868 -0.047 0.000 0.934 196 T HN 0.792 nan 8.240 nan 0.000 0.440 197 V N 2.725 122.479 119.914 -0.267 0.000 2.311 197 V HA 0.644 4.764 4.120 0.000 0.000 0.275 197 V C 0.497 176.407 176.094 -0.306 0.000 1.022 197 V CA -0.749 61.421 62.300 -0.217 0.000 0.830 197 V CB 0.844 nan 31.823 nan 0.000 1.012 197 V HN 0.861 nan 8.190 nan 0.000 0.452 198 S N 3.688 119.312 115.700 -0.128 0.000 2.565 198 S HA 0.343 4.814 4.470 0.000 0.000 0.276 198 S C 0.177 174.802 174.600 0.041 0.000 1.326 198 S CA -0.208 58.018 58.200 0.043 0.000 1.045 198 S CB 1.079 64.344 63.200 0.108 0.000 0.918 198 S HN 0.953 nan 8.310 nan 0.000 0.505 199 Q N 0.849 120.714 119.800 0.109 0.000 2.315 199 Q HA 0.264 4.604 4.340 0.000 0.000 0.289 199 Q C 1.203 177.228 176.000 0.043 0.000 1.044 199 Q CA 1.065 56.910 55.803 0.070 0.000 0.920 199 Q CB -0.116 28.675 28.738 0.089 0.000 1.214 199 Q HN 1.038 nan 8.270 nan 0.000 0.392 200 G N 3.161 111.977 108.800 0.026 0.000 2.199 200 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 200 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 200 G C -0.178 174.728 174.900 0.010 0.000 0.982 200 G CA 0.111 45.223 45.100 0.019 0.000 0.632 200 G HN 0.679 nan 8.290 nan 0.000 0.529 201 N N 0.866 119.569 118.700 0.005 0.000 2.518 201 N HA 0.371 5.111 4.740 0.000 0.000 0.266 201 N C 0.639 176.144 175.510 -0.009 0.000 1.196 201 N CA 0.022 53.069 53.050 -0.004 0.000 0.947 201 N CB 0.360 38.838 38.487 -0.014 0.000 1.098 201 N HN 0.427 nan 8.380 nan 0.000 0.450 202 R N 1.152 121.646 120.500 -0.010 0.000 2.316 202 R HA 0.187 4.527 4.340 0.000 0.000 0.314 202 R C 1.024 177.312 176.300 -0.020 0.000 1.069 202 R CA -0.156 55.937 56.100 -0.012 0.000 0.959 202 R CB 0.276 30.570 30.300 -0.010 0.000 0.987 202 R HN 0.535 nan 8.270 nan 0.000 0.446 203 I N -2.202 118.354 120.570 -0.023 0.000 4.240 203 I HA 0.586 4.756 4.170 0.000 0.000 0.331 203 I C 0.371 176.468 176.117 -0.033 0.000 1.381 203 I CA 0.075 61.356 61.300 -0.031 0.000 1.136 203 I CB -0.202 37.776 38.000 -0.037 0.000 1.137 203 I HN 0.652 nan 8.210 nan 0.000 0.411 204 A N 0.827 123.631 122.820 -0.027 0.000 2.557 204 A HA 0.840 5.160 4.320 0.000 0.000 0.292 204 A C -1.322 176.249 177.584 -0.022 0.000 1.139 204 A CA -0.333 51.688 52.037 -0.027 0.000 0.665 204 A CB 1.135 20.119 19.000 -0.025 0.000 1.285 204 A HN 0.722 nan 8.150 nan 0.000 0.433 205 Q N -0.207 119.579 119.800 -0.023 0.000 2.379 205 Q HA 0.724 5.064 4.340 0.000 0.000 0.278 205 Q C -1.886 174.099 176.000 -0.025 0.000 1.068 205 Q CA -0.838 54.952 55.803 -0.022 0.000 0.816 205 Q CB 1.983 30.707 28.738 -0.023 0.000 1.387 205 Q HN 0.925 nan 8.270 nan 0.000 0.413 206 L N 3.413 124.620 121.223 -0.026 0.000 2.282 206 L HA 0.559 4.899 4.340 0.000 0.000 0.288 206 L C -0.961 175.878 176.870 -0.051 0.000 1.033 206 L CA -0.571 54.248 54.840 -0.035 0.000 0.807 206 L CB 1.227 43.272 42.059 -0.023 0.000 1.209 206 L HN 0.732 nan 8.230 nan 0.000 0.423 207 I N 2.987 123.512 120.570 -0.075 0.000 2.412 207 I HA 0.522 4.692 4.170 0.000 0.000 0.296 207 I C -1.072 174.946 176.117 -0.165 0.000 0.987 207 I CA -0.822 60.417 61.300 -0.100 0.000 1.180 207 I CB 1.549 39.493 38.000 -0.093 0.000 1.340 207 I HN 0.457 nan 8.210 nan 0.000 0.455 208 L N 6.394 127.521 121.223 -0.160 0.000 2.309 208 L HA 0.635 4.975 4.340 0.000 0.000 0.282 208 L C -0.492 176.218 176.870 -0.268 0.000 1.036 208 L CA -0.577 54.135 54.840 -0.212 0.000 0.806 208 L CB 1.672 43.660 42.059 -0.118 0.000 1.220 208 L HN 0.564 nan 8.230 nan 0.000 0.429 209 L N 3.779 124.737 121.223 -0.442 0.000 2.393 209 L HA 0.560 4.900 4.340 0.000 0.000 0.260 209 L C -2.421 174.329 176.870 -0.199 0.000 1.002 209 L CA -1.976 52.623 54.840 -0.401 0.000 0.818 209 L CB 2.987 44.638 42.059 -0.680 0.000 1.369 209 L HN 0.346 nan 8.230 nan 0.000 0.412 210 P HA 0.051 nan 4.420 nan 0.000 0.271 210 P C -0.917 176.556 177.300 0.288 0.000 1.216 210 P CA -0.311 62.855 63.100 0.110 0.000 0.771 210 P CB 1.135 32.882 31.700 0.077 0.000 0.864 211 L N 5.107 126.488 121.223 0.264 0.000 2.260 211 L HA 0.349 4.689 4.340 0.000 0.000 0.289 211 L C -0.194 176.738 176.870 0.103 0.000 1.057 211 L CA -0.461 54.526 54.840 0.245 0.000 0.811 211 L CB -0.238 41.945 42.059 0.207 0.000 1.184 211 L HN 0.246 nan 8.230 nan 0.000 0.429 212 I N 4.676 125.281 120.570 0.059 0.000 2.395 212 I HA 0.189 4.359 4.170 0.000 0.000 0.289 212 I C 0.351 176.466 176.117 -0.002 0.000 1.023 212 I CA -0.353 60.964 61.300 0.028 0.000 1.350 212 I CB 0.820 38.833 38.000 0.022 0.000 1.409 212 I HN 0.602 nan 8.210 nan 0.000 0.507 213 E N 4.496 124.699 120.200 0.005 0.000 2.301 213 E HA 0.369 4.719 4.350 0.000 0.000 0.275 213 E C -0.300 176.295 176.600 -0.009 0.000 1.030 213 E CA -0.361 56.036 56.400 -0.004 0.000 0.852 213 E CB 1.484 31.186 29.700 0.004 0.000 1.060 213 E HN 0.669 nan 8.360 nan 0.000 0.401 214 T N -1.527 113.018 114.554 -0.015 0.000 2.838 214 T HA 0.240 4.590 4.350 0.000 0.000 0.292 214 T C -0.094 174.598 174.700 -0.013 0.000 1.113 214 T CA -0.901 61.190 62.100 -0.014 0.000 1.008 214 T CB 1.285 70.139 68.868 -0.022 0.000 1.259 214 T HN 0.158 nan 8.240 nan 0.000 0.520 215 D N 0.617 121.011 120.400 -0.011 0.000 2.325 215 D HA 0.132 4.772 4.640 0.000 0.000 0.225 215 D C 0.134 176.427 176.300 -0.012 0.000 1.096 215 D CA -0.064 53.930 54.000 -0.009 0.000 0.844 215 D CB -0.131 40.665 40.800 -0.007 0.000 0.925 215 D HN 0.419 nan 8.370 nan 0.000 0.513 216 N N 1.654 120.344 118.700 -0.016 0.000 2.454 216 N HA 0.002 4.742 4.740 0.000 0.000 0.254 216 N C 0.528 176.029 175.510 -0.016 0.000 1.228 216 N CA 0.513 53.552 53.050 -0.018 0.000 0.900 216 N CB 1.236 39.708 38.487 -0.024 0.000 1.089 216 N HN 0.030 nan 8.380 nan 0.000 0.449 217 K N 0.529 120.920 120.400 -0.014 0.000 2.138 217 K HA 0.293 4.613 4.320 0.000 0.000 0.251 217 K C -0.278 176.314 176.600 -0.013 0.000 1.015 217 K CA -0.548 55.732 56.287 -0.011 0.000 0.917 217 K CB 0.767 33.261 32.500 -0.009 0.000 1.021 217 K HN 0.190 nan 8.250 nan 0.000 0.485 218 V N 2.164 122.072 119.914 -0.010 0.000 2.567 218 V HA 0.010 4.130 4.120 0.000 0.000 0.289 218 V C 0.612 176.701 176.094 -0.008 0.000 1.049 218 V CA -0.537 61.758 62.300 -0.010 0.000 0.969 218 V CB 1.249 33.068 31.823 -0.006 0.000 0.995 218 V HN 0.864 nan 8.190 nan 0.000 0.471 219 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 219 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 219 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 219 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 219 Q HN 0.000 nan 8.270 nan 0.000 0.481