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 2dgp_1_A DATA FIRST_RESID 41 DATA SEQUENCE GSSGSSGMKD HDAIKLFIGQ IPRNLDEKDL KPLFEEFGKI YELTVLKDRF DATA SEQUENCE TGMHKGCAFL TYCERESALK AQSALHEQKT LPGMNRPIQV KPADSESRGG DATA SEQUENCE SGPSSG 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 41 G C 0.000 174.903 174.900 0.005 0.000 0.946 41 G CA 0.000 45.103 45.100 0.005 0.000 0.502 42 S N -0.612 115.091 115.700 0.004 0.000 2.527 42 S HA 0.256 4.728 4.470 0.003 0.000 0.225 42 S C 1.553 176.155 174.600 0.004 0.000 1.046 42 S CA 0.904 59.106 58.200 0.003 0.000 0.929 42 S CB 0.566 63.767 63.200 0.001 0.000 0.851 42 S HN 0.259 8.572 8.310 0.004 0.000 0.565 43 S N 0.013 115.716 115.700 0.005 0.000 2.404 43 S HA 0.021 4.494 4.470 0.006 0.000 0.223 43 S C 1.064 175.670 174.600 0.011 0.000 1.040 43 S CA 0.103 58.307 58.200 0.007 0.000 0.957 43 S CB 0.578 63.782 63.200 0.007 0.000 0.826 43 S HN -0.093 8.220 8.310 0.005 0.000 0.491 44 G N 1.827 110.635 108.800 0.012 0.000 2.698 44 G HA2 -0.334 3.636 3.960 0.016 0.000 0.337 44 G HA3 -0.334 3.634 3.960 0.014 0.000 0.337 44 G C -0.653 174.259 174.900 0.021 0.000 1.196 44 G CA 0.818 45.927 45.100 0.016 0.000 0.965 44 G HN -0.231 8.066 8.290 0.011 0.000 0.550 45 S N -0.254 115.457 115.700 0.020 0.000 3.749 45 S HA -0.205 4.276 4.470 0.019 0.000 0.348 45 S C -0.842 173.778 174.600 0.033 0.000 1.045 45 S CA 0.153 58.367 58.200 0.024 0.000 1.051 45 S CB -0.156 63.060 63.200 0.026 0.000 0.898 45 S HN 0.133 8.452 8.310 0.016 0.000 0.472 46 S N 0.251 115.969 115.700 0.031 0.000 3.170 46 S HA 0.136 4.634 4.470 0.048 0.000 0.257 46 S C 0.037 174.661 174.600 0.040 0.000 1.284 46 S CA -0.232 57.991 58.200 0.038 0.000 0.973 46 S CB -1.346 61.874 63.200 0.032 0.000 1.330 46 S HN 0.038 8.363 8.310 0.025 0.000 0.493 47 G N 4.477 113.306 108.800 0.047 0.000 3.340 47 G HA2 0.451 4.436 3.960 0.041 0.000 0.176 47 G HA3 0.451 4.428 3.960 0.027 0.000 0.176 47 G C -1.636 173.306 174.900 0.070 0.000 1.103 47 G CA 0.126 45.252 45.100 0.044 0.000 0.779 47 G HN -0.444 7.878 8.290 0.054 0.000 0.673 48 M N -1.410 118.217 119.600 0.045 0.000 2.658 48 M HA 0.418 4.987 4.480 0.148 0.000 0.295 48 M C -1.743 174.529 176.300 -0.047 0.000 1.248 48 M CA -1.380 53.949 55.300 0.048 0.000 0.843 48 M CB 1.934 34.553 32.600 0.031 0.000 1.749 48 M HN -0.191 8.108 8.290 0.014 0.000 0.464 49 K N 0.636 120.922 120.400 -0.191 0.000 2.436 49 K HA -0.154 4.111 4.320 -0.091 0.000 0.275 49 K C 0.235 176.713 176.600 -0.204 0.000 0.999 49 K CA -0.248 55.894 56.287 -0.242 0.000 0.980 49 K CB 0.224 32.403 32.500 -0.535 0.000 0.919 49 K HN 0.059 8.127 8.250 -0.303 0.000 0.484 50 D N 2.132 122.451 120.400 -0.135 0.000 2.406 50 D HA -0.292 4.217 4.640 -0.218 0.000 0.234 50 D C 0.817 177.063 176.300 -0.090 0.000 1.196 50 D CA 0.577 54.490 54.000 -0.145 0.000 0.881 50 D CB 0.666 41.410 40.800 -0.092 0.000 1.205 50 D HN -0.023 8.180 8.370 -0.090 0.113 0.453 51 H N -1.268 117.757 119.070 -0.075 0.000 2.319 51 H HA -0.361 4.142 4.556 -0.088 0.000 0.297 51 H C 0.836 176.121 175.328 -0.072 0.000 1.097 51 H CA 1.986 57.990 56.048 -0.073 0.000 1.285 51 H CB 0.359 30.092 29.762 -0.048 0.000 1.368 51 H HN 0.234 8.331 8.280 -0.306 0.000 0.495 52 D N -0.692 119.753 120.400 0.074 0.000 2.505 52 D HA 0.137 4.783 4.640 0.010 0.000 0.242 52 D C -1.702 174.595 176.300 -0.004 0.000 1.136 52 D CA -0.811 53.201 54.000 0.021 0.000 0.954 52 D CB -0.304 40.509 40.800 0.022 0.000 1.002 52 D HN -0.126 8.287 8.370 0.072 0.000 0.512 53 A N 0.769 123.575 122.820 -0.024 0.000 2.366 53 A HA 0.060 4.636 4.320 -0.006 -0.260 0.249 53 A C -0.412 177.170 177.584 -0.003 0.000 1.084 53 A CA -0.518 51.508 52.037 -0.019 0.000 0.794 53 A CB 1.663 20.635 19.000 -0.047 0.000 1.034 53 A HN -0.310 7.819 8.150 -0.035 0.000 0.491 54 I N 0.283 120.869 120.570 0.025 0.000 2.354 54 I HA 0.041 4.219 4.170 0.012 0.000 0.292 54 I C -0.892 175.248 176.117 0.039 0.000 0.989 54 I CA -0.629 60.691 61.300 0.033 0.000 1.188 54 I CB 1.589 39.622 38.000 0.055 0.000 1.342 54 I HN 0.396 8.634 8.210 0.047 0.000 0.457 55 K N 8.923 129.331 120.400 0.013 0.000 2.183 55 K HA 0.147 4.613 4.320 0.014 -0.138 0.272 55 K C -0.924 175.772 176.600 0.159 0.000 1.113 55 K CA -0.753 55.545 56.287 0.018 0.000 0.949 55 K CB -0.281 32.127 32.500 -0.153 0.000 1.365 55 K HN 0.451 8.698 8.250 -0.005 0.000 0.420 56 L N 6.136 127.454 121.223 0.158 0.000 2.418 56 L HA -0.085 4.364 4.340 0.181 0.000 0.274 56 L C -1.613 175.425 176.870 0.280 0.000 1.135 56 L CA -0.236 54.708 54.840 0.173 0.000 0.870 56 L CB 0.274 42.375 42.059 0.070 0.000 1.154 56 L HN 0.593 8.877 8.230 0.091 0.000 0.462 57 F N 7.801 127.831 119.950 0.134 0.000 2.390 57 F HA 0.358 4.802 4.527 -0.138 0.000 0.361 57 F C -1.732 174.023 175.800 -0.074 0.000 1.124 57 F CA -1.809 56.184 58.000 -0.012 0.000 1.149 57 F CB 1.503 40.517 39.000 0.024 0.000 1.160 57 F HN 0.777 9.192 8.300 0.367 0.105 0.501 58 I N 7.685 127.850 120.570 -0.675 0.000 2.392 58 I HA 0.797 4.953 4.170 -0.323 -0.180 0.295 58 I C -0.654 174.988 176.117 -0.791 0.000 0.985 58 I CA -2.685 58.304 61.300 -0.519 0.000 1.221 58 I CB 0.774 38.641 38.000 -0.221 0.000 1.366 58 I HN 0.311 8.138 8.210 -0.637 0.000 0.467 59 G N 1.726 110.236 108.800 -0.483 0.000 2.818 59 G HA2 0.569 4.273 3.960 -0.427 0.000 0.286 59 G HA3 0.569 4.330 3.960 -0.331 0.000 0.286 59 G C -1.796 173.019 174.900 -0.142 0.000 1.364 59 G CA -1.206 43.676 45.100 -0.363 0.000 0.938 59 G HN -0.062 8.054 8.290 -0.290 0.000 0.490 60 Q N -2.206 117.547 119.800 -0.079 0.000 2.479 60 Q HA -0.392 3.939 4.340 -0.015 0.000 0.282 60 Q C -1.969 174.019 176.000 -0.021 0.000 1.279 60 Q CA 0.853 56.636 55.803 -0.032 0.000 0.815 60 Q CB -1.711 27.011 28.738 -0.027 0.000 1.204 60 Q HN 0.222 8.446 8.270 -0.077 0.000 0.444 61 I N -1.385 119.181 120.570 -0.006 0.000 2.498 61 I HA 0.443 4.616 4.170 0.006 0.000 0.290 61 I C -2.607 173.536 176.117 0.044 0.000 1.032 61 I CA -3.292 58.021 61.300 0.022 0.000 1.073 61 I CB 2.993 41.017 38.000 0.039 0.000 1.251 61 I HN -0.744 7.461 8.210 -0.009 0.000 0.426 62 P HA 0.067 4.448 4.420 -0.064 0.000 0.272 62 P C -0.417 176.744 177.300 -0.231 0.000 1.223 62 P CA -0.475 62.580 63.100 -0.076 0.000 0.784 62 P CB 0.748 32.409 31.700 -0.065 0.000 0.923 63 R N -0.203 120.039 120.500 -0.431 0.000 3.732 63 R HA 0.002 3.292 4.340 -1.750 0.000 0.258 63 R C -1.241 174.819 176.300 -0.399 0.000 1.661 63 R CA 0.004 55.559 56.100 -0.909 0.000 1.424 63 R CB -2.010 27.818 30.300 -0.787 0.000 1.308 63 R HN 0.328 8.435 8.270 -0.272 0.000 0.634 64 N N -1.924 116.639 118.700 -0.228 0.000 2.160 64 N HA 0.112 4.788 4.740 -0.108 0.000 0.226 64 N C -0.580 174.892 175.510 -0.063 0.000 1.256 64 N CA -0.016 52.965 53.050 -0.114 0.000 0.890 64 N CB 1.505 39.944 38.487 -0.081 0.000 1.116 64 N HN -0.109 8.031 8.380 -0.210 0.113 0.517 65 L N -0.218 120.975 121.223 -0.051 0.000 2.397 65 L HA 0.174 4.513 4.340 -0.001 0.000 0.266 65 L C -1.282 175.607 176.870 0.032 0.000 1.040 65 L CA -0.804 54.039 54.840 0.004 0.000 0.800 65 L CB 0.906 42.982 42.059 0.028 0.000 1.324 65 L HN -0.790 7.385 8.230 -0.092 0.000 0.469 66 D N -2.567 117.859 120.400 0.044 0.000 2.661 66 D HA 0.272 4.948 4.640 0.061 0.000 0.228 66 D C 0.016 176.351 176.300 0.059 0.000 1.183 66 D CA -1.059 52.971 54.000 0.050 0.000 0.844 66 D CB 2.875 43.694 40.800 0.032 0.000 1.555 66 D HN -0.142 8.252 8.370 0.041 0.000 0.453 67 E N 0.758 120.991 120.200 0.055 0.000 2.118 67 E HA -0.316 4.074 4.350 0.066 0.000 0.195 67 E C 1.558 178.190 176.600 0.053 0.000 0.992 67 E CA 3.480 59.912 56.400 0.054 0.000 0.804 67 E CB 0.064 29.786 29.700 0.036 0.000 0.741 67 E HN 0.207 8.598 8.360 0.051 0.000 0.458 68 K N -4.599 115.825 120.400 0.040 0.000 2.439 68 K HA -0.186 4.156 4.320 0.036 0.000 0.197 68 K C 0.863 177.487 176.600 0.040 0.000 1.041 68 K CA 1.822 58.130 56.287 0.035 0.000 0.970 68 K CB -0.379 32.135 32.500 0.023 0.000 0.773 68 K HN 0.002 8.261 8.250 0.035 0.012 0.479 69 D N -2.113 118.314 120.400 0.045 0.000 2.388 69 D HA 0.131 4.790 4.640 0.031 0.000 0.208 69 D C 0.822 177.155 176.300 0.055 0.000 1.035 69 D CA 1.552 55.576 54.000 0.040 0.000 0.875 69 D CB 1.209 42.026 40.800 0.029 0.000 0.984 69 D HN -0.392 7.795 8.370 0.048 0.212 0.508 70 L N -0.643 120.634 121.223 0.090 0.000 2.388 70 L HA 0.071 4.469 4.340 0.097 0.000 0.209 70 L C 1.067 178.085 176.870 0.246 0.000 1.061 70 L CA 1.533 56.465 54.840 0.152 0.000 0.834 70 L CB 0.631 42.807 42.059 0.196 0.000 1.029 70 L HN -0.275 7.891 8.230 0.087 0.116 0.473 71 K N 0.016 120.528 120.400 0.187 0.000 2.063 71 K HA -0.192 4.274 4.320 0.243 0.000 0.208 71 K C -1.243 175.468 176.600 0.187 0.000 1.048 71 K CA 4.579 60.978 56.287 0.186 0.000 0.928 71 K CB -2.278 30.275 32.500 0.089 0.000 0.713 71 K HN 0.211 8.425 8.250 0.129 0.113 0.442 72 P HA -0.266 4.202 4.420 0.080 0.000 0.213 72 P C 1.443 178.803 177.300 0.099 0.000 1.176 72 P CA 2.921 66.073 63.100 0.087 0.000 0.919 72 P CB -0.466 31.264 31.700 0.050 0.000 0.791 73 L N -3.464 117.792 121.223 0.055 0.000 1.965 73 L HA -0.384 4.187 4.340 0.028 -0.214 0.226 73 L C 2.985 179.944 176.870 0.148 0.000 1.083 73 L CA 2.676 57.521 54.840 0.009 0.000 0.790 73 L CB -0.292 41.658 42.059 -0.183 0.000 0.898 73 L HN -0.481 7.772 8.230 0.038 0.000 0.439 74 F N -2.860 117.241 119.950 0.251 0.000 2.115 74 F HA -0.422 4.400 4.527 0.492 0.000 0.300 74 F C 2.781 178.804 175.800 0.372 0.000 1.092 74 F CA 3.274 61.480 58.000 0.343 0.000 1.245 74 F CB -0.977 38.103 39.000 0.133 0.000 0.995 74 F HN -0.745 7.524 8.300 -0.051 0.000 0.481 75 E N -0.452 119.979 120.200 0.386 0.000 2.130 75 E HA -0.299 4.441 4.350 0.288 -0.217 0.196 75 E C 1.992 178.721 176.600 0.216 0.000 0.998 75 E CA 2.469 59.028 56.400 0.264 0.000 0.806 75 E CB -0.642 29.152 29.700 0.157 0.000 0.738 75 E HN 0.274 8.657 8.360 0.340 0.182 0.459 76 E N -2.575 117.716 120.200 0.152 0.000 2.204 76 E HA -0.239 4.099 4.350 -0.020 0.000 0.195 76 E C 1.533 178.074 176.600 -0.098 0.000 0.990 76 E CA 1.967 58.353 56.400 -0.023 0.000 0.821 76 E CB 0.039 29.651 29.700 -0.147 0.000 0.750 76 E HN -0.406 7.934 8.360 0.175 0.125 0.477 77 F N -2.980 117.057 119.950 0.144 0.000 2.317 77 F HA 0.009 4.572 4.527 0.059 0.000 0.290 77 F C 0.036 175.901 175.800 0.108 0.000 1.075 77 F CA 1.494 59.563 58.000 0.115 0.000 1.380 77 F CB 1.834 40.922 39.000 0.146 0.000 1.093 77 F HN -0.277 8.133 8.300 0.472 0.173 0.524 78 G N -4.128 104.960 108.800 0.480 0.000 2.672 78 G HA2 0.358 4.444 3.960 0.210 0.000 0.292 78 G HA3 0.358 4.559 3.960 0.402 0.000 0.292 78 G C -1.771 173.386 174.900 0.429 0.000 1.375 78 G CA -0.651 44.692 45.100 0.405 0.000 0.890 78 G HN -0.212 8.363 8.290 0.655 0.109 0.476 79 K N 2.720 123.302 120.400 0.303 0.000 2.278 79 K HA 0.121 4.785 4.320 0.188 -0.231 0.237 79 K C 0.264 177.002 176.600 0.230 0.000 1.229 79 K CA -1.130 55.289 56.287 0.220 0.000 1.155 79 K CB -0.877 31.716 32.500 0.156 0.000 1.590 79 K HN 0.235 8.639 8.250 0.256 0.000 0.290 80 I N 2.009 122.693 120.570 0.191 0.000 2.996 80 I HA -0.468 3.818 4.170 -0.008 -0.121 0.311 80 I C 0.573 176.755 176.117 0.109 0.000 1.219 80 I CA 1.952 63.286 61.300 0.058 0.000 1.452 80 I CB -0.049 37.929 38.000 -0.036 0.000 1.319 80 I HN -0.122 8.178 8.210 0.220 0.042 0.564 81 Y N 8.612 128.901 120.300 -0.017 0.000 2.500 81 Y HA -0.005 4.553 4.550 0.015 0.000 0.284 81 Y C -0.583 175.307 175.900 -0.015 0.000 1.118 81 Y CA 0.339 58.438 58.100 -0.001 0.000 1.241 81 Y CB 2.505 40.970 38.460 0.009 0.000 1.171 81 Y HN 0.185 8.560 8.280 0.158 0.000 0.540 82 E N -1.772 118.420 120.200 -0.014 0.000 2.347 82 E HA 0.161 4.403 4.350 -0.180 0.000 0.285 82 E C -2.748 173.828 176.600 -0.040 0.000 0.925 82 E CA 0.367 56.712 56.400 -0.092 0.000 0.779 82 E CB 3.591 33.270 29.700 -0.036 0.000 1.233 82 E HN -0.760 7.659 8.360 0.098 0.000 0.414 83 L N 4.766 125.960 121.223 -0.049 0.000 2.386 83 L HA 0.599 4.914 4.340 -0.041 0.000 0.271 83 L C -1.288 175.583 176.870 0.003 0.000 0.993 83 L CA -0.630 54.190 54.840 -0.033 0.000 0.819 83 L CB 3.224 45.259 42.059 -0.040 0.000 1.294 83 L HN 0.343 8.536 8.230 -0.061 0.000 0.414 84 T N 8.179 122.756 114.554 0.039 0.000 2.991 84 T HA 0.254 4.756 4.350 0.038 -0.129 0.303 84 T C -1.946 172.798 174.700 0.074 0.000 1.015 84 T CA -0.334 61.804 62.100 0.063 0.000 1.007 84 T CB 3.162 72.083 68.868 0.089 0.000 1.034 84 T HN 0.264 8.535 8.240 0.051 0.000 0.446 85 V N 7.503 127.437 119.914 0.032 0.000 2.334 85 V HA 0.141 4.233 4.120 -0.046 0.000 0.267 85 V C -0.581 175.483 176.094 -0.050 0.000 1.040 85 V CA -1.306 60.980 62.300 -0.023 0.000 0.866 85 V CB -0.028 31.787 31.823 -0.013 0.000 1.019 85 V HN 0.461 8.810 8.190 0.031 -0.140 0.468 86 L N 9.287 130.471 121.223 -0.065 0.000 2.825 86 L HA -0.259 4.110 4.340 0.048 0.000 0.278 86 L C -0.898 175.894 176.870 -0.129 0.000 1.125 86 L CA 1.063 55.878 54.840 -0.041 0.000 1.023 86 L CB -0.960 41.077 42.059 -0.038 0.000 1.377 86 L HN 0.465 8.645 8.230 -0.083 0.000 0.471 87 K N 3.161 123.532 120.400 -0.048 0.000 2.640 87 K HA 0.169 4.513 4.320 -0.067 -0.065 0.245 87 K C -1.430 175.184 176.600 0.022 0.000 0.962 87 K CA -1.299 54.969 56.287 -0.031 0.000 0.896 87 K CB 2.071 34.572 32.500 0.001 0.000 1.147 87 K HN -0.241 8.009 8.250 -0.000 0.000 0.445 88 D N 3.083 123.508 120.400 0.042 0.000 2.354 88 D HA -0.110 4.578 4.640 0.081 0.000 0.238 88 D C 0.929 177.261 176.300 0.054 0.000 1.250 88 D CA 0.606 54.651 54.000 0.075 0.000 0.911 88 D CB 2.150 43.016 40.800 0.110 0.000 1.163 88 D HN 0.469 8.792 8.370 0.034 0.067 0.456 89 R N 0.250 120.776 120.500 0.043 0.000 2.476 89 R HA 0.196 4.502 4.340 -0.057 0.000 0.276 89 R C -0.221 175.962 176.300 -0.195 0.000 0.941 89 R CA 0.841 56.889 56.100 -0.087 0.000 1.088 89 R CB 0.586 30.788 30.300 -0.164 0.000 1.216 89 R HN 0.536 8.874 8.270 0.113 0.000 0.533 90 F N 0.514 120.475 119.950 0.019 0.000 2.484 90 F HA 0.209 4.745 4.527 0.015 0.000 0.268 90 F C 1.407 177.218 175.800 0.019 0.000 0.965 90 F CA 1.908 59.918 58.000 0.016 0.000 1.119 90 F CB 1.633 40.642 39.000 0.014 0.000 1.153 90 F HN -0.345 8.333 8.300 0.230 -0.239 0.689 91 T N -3.785 110.916 114.554 0.246 0.000 3.010 91 T HA 0.268 4.689 4.350 0.119 0.000 0.252 91 T C 1.640 176.403 174.700 0.106 0.000 0.963 91 T CA 0.418 62.602 62.100 0.139 0.000 0.952 91 T CB 0.798 69.731 68.868 0.109 0.000 1.182 91 T HN -0.391 8.214 8.240 0.286 -0.193 0.495 92 G N 3.718 112.585 108.800 0.112 0.000 3.414 92 G HA2 0.165 4.173 3.960 0.081 0.000 0.258 92 G HA3 0.165 4.173 3.960 0.080 0.000 0.258 92 G C -0.060 174.891 174.900 0.086 0.000 1.348 92 G CA -0.507 44.646 45.100 0.088 0.000 1.319 92 G HN -0.315 8.238 8.290 0.141 -0.179 0.555 93 M N 1.192 120.847 119.600 0.092 0.000 2.164 93 M HA -0.378 4.409 4.480 0.070 -0.266 0.251 93 M C -0.732 175.649 176.300 0.135 0.000 1.087 93 M CA 2.567 57.922 55.300 0.092 0.000 1.071 93 M CB 0.053 32.704 32.600 0.084 0.000 1.347 93 M HN -0.701 7.521 8.290 0.091 0.122 0.399 94 H N -3.712 115.375 119.070 0.029 0.000 3.224 94 H HA 0.186 4.756 4.556 0.023 0.000 0.331 94 H C -0.559 174.782 175.328 0.023 0.000 1.002 94 H CA -0.100 55.961 56.048 0.022 0.000 1.473 94 H CB 1.495 31.264 29.762 0.012 0.000 1.830 94 H HN -0.349 7.999 8.280 0.159 0.027 0.485 95 K N 7.737 128.069 120.400 -0.113 0.000 2.968 95 K HA 0.029 4.378 4.320 0.049 0.000 0.249 95 K C 0.442 177.041 176.600 -0.002 0.000 1.062 95 K CA -1.057 55.219 56.287 -0.018 0.000 1.215 95 K CB -1.081 31.409 32.500 -0.017 0.000 1.097 95 K HN -0.200 7.894 8.250 -0.260 0.000 0.462 96 G N -1.070 107.839 108.800 0.182 0.000 2.467 96 G HA2 -0.375 4.001 3.960 0.513 0.000 0.302 96 G HA3 -0.375 3.681 3.960 0.160 0.000 0.302 96 G C -1.051 173.856 174.900 0.012 0.000 0.930 96 G CA 1.236 46.474 45.100 0.230 0.000 1.008 96 G HN -0.029 8.403 8.290 0.451 0.128 0.512 97 C N -4.512 114.697 119.300 -0.151 0.000 3.295 97 C HA 0.600 4.951 4.460 -0.278 -0.058 0.341 97 C C -2.735 172.065 174.990 -0.317 0.000 1.418 97 C CA -2.808 56.035 59.018 -0.290 0.000 1.240 97 C CB 2.760 30.267 27.740 -0.389 0.000 1.562 97 C HN -0.563 7.465 8.230 -0.320 0.009 0.457 98 A N -2.597 119.986 122.820 -0.394 0.000 2.604 98 A HA 0.250 4.441 4.320 -0.216 0.000 0.295 98 A C -2.825 174.575 177.584 -0.306 0.000 1.067 98 A CA -0.263 51.615 52.037 -0.265 0.000 0.683 98 A CB 2.869 21.796 19.000 -0.122 0.000 1.281 98 A HN 0.196 8.006 8.150 -0.568 0.000 0.407 99 F N -0.389 119.542 119.950 -0.031 0.000 2.421 99 F HA 0.747 5.432 4.527 0.019 -0.146 0.337 99 F C -1.438 174.290 175.800 -0.121 0.000 1.105 99 F CA -1.112 56.878 58.000 -0.017 0.000 1.049 99 F CB 3.366 42.389 39.000 0.038 0.000 1.139 99 F HN 0.719 9.067 8.300 0.080 0.000 0.479 100 L N 3.780 125.036 121.223 0.056 0.000 2.381 100 L HA 0.564 4.793 4.340 -0.187 0.000 0.268 100 L C -2.102 174.679 176.870 -0.148 0.000 0.997 100 L CA -0.889 53.829 54.840 -0.203 0.000 0.818 100 L CB 4.781 46.491 42.059 -0.581 0.000 1.310 100 L HN 0.738 9.072 8.230 0.173 0.000 0.416 101 T N 8.168 122.616 114.554 -0.176 0.000 2.864 101 T HA 0.483 5.006 4.350 -0.031 -0.192 0.299 101 T C -1.448 173.196 174.700 -0.094 0.000 1.011 101 T CA -0.726 61.331 62.100 -0.071 0.000 0.975 101 T CB 1.405 70.292 68.868 0.032 0.000 0.962 101 T HN -0.098 8.018 8.240 -0.208 0.000 0.448 102 Y N 5.779 126.096 120.300 0.028 0.000 2.308 102 Y HA 0.087 4.680 4.550 0.070 0.000 0.329 102 Y C 0.830 176.752 175.900 0.036 0.000 1.111 102 Y CA 0.964 59.092 58.100 0.046 0.000 1.179 102 Y CB 1.264 39.747 38.460 0.038 0.000 1.201 102 Y HN -0.096 8.265 8.280 0.135 0.000 0.483 103 C N 1.195 120.646 119.300 0.251 0.000 2.413 103 C HA -0.271 4.216 4.460 0.044 0.000 0.277 103 C C 0.434 175.467 174.990 0.072 0.000 1.228 103 C CA 1.931 61.021 59.018 0.120 0.000 1.731 103 C CB 0.595 28.414 27.740 0.132 0.000 2.042 103 C HN 0.546 8.971 8.230 0.324 0.000 0.468 104 E N 0.982 121.239 120.200 0.094 0.000 2.197 104 E HA 0.074 4.430 4.350 0.010 0.000 0.281 104 E C 0.708 177.325 176.600 0.029 0.000 0.995 104 E CA -0.879 55.542 56.400 0.034 0.000 0.808 104 E CB 0.402 30.111 29.700 0.014 0.000 1.093 104 E HN 0.062 8.510 8.360 0.146 0.000 0.394 105 R N 6.336 126.843 120.500 0.011 0.000 2.080 105 R HA -0.451 3.909 4.340 0.033 0.000 0.236 105 R C 1.681 177.972 176.300 -0.015 0.000 1.137 105 R CA 4.686 60.792 56.100 0.010 0.000 0.943 105 R CB -0.088 30.212 30.300 0.001 0.000 0.846 105 R HN 0.700 8.970 8.270 -0.001 0.000 0.431 106 E N -1.295 118.891 120.200 -0.025 0.000 2.049 106 E HA -0.280 4.051 4.350 -0.030 0.000 0.198 106 E C 2.189 178.744 176.600 -0.075 0.000 1.007 106 E CA 2.964 59.342 56.400 -0.037 0.000 0.809 106 E CB -0.853 28.831 29.700 -0.027 0.000 0.749 106 E HN 0.444 8.793 8.360 -0.019 0.000 0.450 107 S N -0.784 114.857 115.700 -0.100 0.000 2.393 107 S HA -0.485 3.905 4.470 -0.134 0.000 0.235 107 S C 1.651 176.031 174.600 -0.367 0.000 1.061 107 S CA 3.044 61.125 58.200 -0.199 0.000 1.129 107 S CB -0.234 62.839 63.200 -0.211 0.000 1.011 107 S HN -0.139 8.133 8.310 -0.065 0.000 0.436 108 A N 0.641 123.213 122.820 -0.413 0.000 1.909 108 A HA -0.350 3.486 4.320 -0.806 0.000 0.221 108 A C 1.936 179.422 177.584 -0.164 0.000 1.223 108 A CA 2.970 54.804 52.037 -0.338 0.000 0.658 108 A CB -1.067 17.962 19.000 0.048 0.000 0.831 108 A HN -0.587 7.407 8.150 -0.260 0.000 0.462 109 L N -3.181 117.983 121.223 -0.098 0.000 2.021 109 L HA -0.554 3.762 4.340 -0.039 0.000 0.215 109 L C 2.181 179.011 176.870 -0.067 0.000 1.074 109 L CA 2.878 57.682 54.840 -0.058 0.000 0.760 109 L CB -0.979 41.057 42.059 -0.040 0.000 0.889 109 L HN -0.277 7.819 8.230 -0.088 0.081 0.433 110 K N -1.391 118.959 120.400 -0.084 0.000 1.969 110 K HA -0.432 3.876 4.320 -0.019 0.000 0.216 110 K C 2.157 178.696 176.600 -0.102 0.000 1.048 110 K CA 3.156 59.413 56.287 -0.049 0.000 0.948 110 K CB -0.518 31.979 32.500 -0.005 0.000 0.726 110 K HN -0.186 7.911 8.250 -0.104 0.091 0.442 111 A N -1.261 121.446 122.820 -0.189 0.000 1.986 111 A HA -0.441 3.389 4.320 -0.816 0.000 0.220 111 A C 2.399 179.877 177.584 -0.178 0.000 1.171 111 A CA 3.144 54.967 52.037 -0.357 0.000 0.640 111 A CB -0.959 17.963 19.000 -0.131 0.000 0.811 111 A HN -0.471 7.552 8.150 -0.211 0.000 0.451 112 Q N -1.332 118.435 119.800 -0.056 0.000 1.975 112 Q HA -0.481 3.894 4.340 0.060 0.000 0.205 112 Q C 2.447 178.454 176.000 0.010 0.000 0.990 112 Q CA 3.506 59.311 55.803 0.003 0.000 0.845 112 Q CB -0.185 28.544 28.738 -0.015 0.000 0.913 112 Q HN 0.357 8.479 8.270 -0.075 0.102 0.420 113 S N -2.107 113.588 115.700 -0.009 0.000 2.447 113 S HA -0.238 4.279 4.470 0.078 0.000 0.233 113 S C 1.811 176.418 174.600 0.013 0.000 1.006 113 S CA 2.631 60.847 58.200 0.028 0.000 0.957 113 S CB -0.119 63.090 63.200 0.015 0.000 0.773 113 S HN -0.317 7.976 8.310 -0.028 0.000 0.507 114 A N 0.835 123.620 122.820 -0.058 0.000 1.970 114 A HA -0.093 4.224 4.320 -0.004 0.000 0.216 114 A C 0.648 178.152 177.584 -0.133 0.000 1.170 114 A CA 2.266 54.249 52.037 -0.090 0.000 0.645 114 A CB 0.140 19.039 19.000 -0.168 0.000 0.816 114 A HN 0.204 8.079 8.150 -0.092 0.220 0.447 115 L N -4.583 116.538 121.223 -0.170 0.000 2.262 115 L HA 0.048 4.305 4.340 -0.138 0.000 0.197 115 L C 0.416 177.287 176.870 0.001 0.000 1.073 115 L CA 0.513 55.280 54.840 -0.121 0.000 0.800 115 L CB 0.809 42.783 42.059 -0.141 0.000 0.987 115 L HN -0.132 7.803 8.230 -0.164 0.197 0.470 116 H N -0.042 119.003 119.070 -0.042 0.000 3.190 116 H HA -0.448 4.259 4.556 -0.006 -0.154 0.308 116 H C 0.947 176.265 175.328 -0.017 0.000 0.972 116 H CA 2.441 58.480 56.048 -0.015 0.000 1.349 116 H CB 0.226 29.985 29.762 -0.004 0.000 1.267 116 H HN -0.017 8.252 8.280 0.143 0.097 0.584 117 E N 2.076 121.993 120.200 -0.472 0.000 2.282 117 E HA -0.468 3.719 4.350 -0.272 0.000 0.228 117 E C -1.193 175.329 176.600 -0.129 0.000 1.314 117 E CA 1.806 58.020 56.400 -0.310 0.000 0.716 117 E CB -1.616 27.884 29.700 -0.334 0.000 1.167 117 E HN 0.506 8.465 8.360 -0.668 0.000 0.372 118 Q N -2.920 116.827 119.800 -0.087 0.000 2.527 118 Q HA 0.083 4.401 4.340 -0.036 0.000 0.252 118 Q C -0.472 175.505 176.000 -0.039 0.000 0.827 118 Q CA 0.867 56.644 55.803 -0.044 0.000 0.979 118 Q CB 2.494 31.217 28.738 -0.024 0.000 1.248 118 Q HN 0.173 8.360 8.270 -0.096 0.025 0.578 119 K N 0.968 121.339 120.400 -0.049 0.000 2.207 119 K HA 0.258 4.559 4.320 -0.031 0.000 0.255 119 K C -1.792 174.780 176.600 -0.046 0.000 0.941 119 K CA -0.926 55.336 56.287 -0.043 0.000 0.825 119 K CB 2.113 34.582 32.500 -0.052 0.000 1.119 119 K HN -0.477 7.738 8.250 -0.058 0.000 0.430 120 T N 4.071 118.603 114.554 -0.037 0.000 2.892 120 T HA 0.233 4.561 4.350 -0.038 0.000 0.311 120 T C -0.526 174.157 174.700 -0.028 0.000 1.033 120 T CA -0.696 61.383 62.100 -0.034 0.000 0.991 120 T CB 0.272 69.121 68.868 -0.032 0.000 0.981 120 T HN 0.167 8.388 8.240 -0.031 0.000 0.457 121 L N 5.868 127.075 121.223 -0.026 0.000 2.483 121 L HA 0.132 4.458 4.340 -0.023 0.000 0.275 121 L C -0.664 176.194 176.870 -0.020 0.000 1.220 121 L CA -1.540 53.287 54.840 -0.022 0.000 0.833 121 L CB -0.676 41.372 42.059 -0.018 0.000 1.102 121 L HN 0.250 8.464 8.230 -0.027 0.000 0.490 122 P HA -0.102 4.308 4.420 -0.016 0.000 0.270 122 P C 0.022 177.311 177.300 -0.018 0.000 1.242 122 P CA 0.531 63.620 63.100 -0.017 0.000 0.768 122 P CB -0.457 31.233 31.700 -0.016 0.000 0.820 123 G N 3.706 112.495 108.800 -0.017 0.000 2.316 123 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.203 123 G HA3 -0.254 3.694 3.960 -0.019 0.000 0.203 123 G C -0.811 174.079 174.900 -0.015 0.000 0.999 123 G CA -0.312 44.779 45.100 -0.017 0.000 0.649 123 G HN 0.374 8.654 8.290 -0.016 0.000 0.489 124 M N 3.261 122.851 119.600 -0.016 0.000 2.061 124 M HA 0.200 4.672 4.480 -0.013 0.000 0.346 124 M C -0.688 175.602 176.300 -0.016 0.000 1.112 124 M CA -1.580 53.711 55.300 -0.015 0.000 1.021 124 M CB -0.467 32.123 32.600 -0.016 0.000 1.530 124 M HN -0.633 7.578 8.290 -0.017 0.069 0.437 125 N N 4.897 123.589 118.700 -0.014 0.000 2.192 125 N HA -0.275 4.457 4.740 -0.014 0.000 0.188 125 N C 0.134 175.634 175.510 -0.018 0.000 1.013 125 N CA 1.872 54.914 53.050 -0.014 0.000 0.863 125 N CB 0.204 38.685 38.487 -0.011 0.000 0.990 125 N HN 0.278 8.651 8.380 -0.011 0.000 0.430 126 R N -0.003 120.485 120.500 -0.019 0.000 2.536 126 R HA 0.231 4.554 4.340 -0.029 0.000 0.279 126 R C -2.158 174.121 176.300 -0.035 0.000 1.001 126 R CA -2.833 53.251 56.100 -0.027 0.000 1.027 126 R CB 0.439 30.726 30.300 -0.022 0.000 1.096 126 R HN -0.444 7.796 8.270 -0.016 0.020 0.502 127 P HA -0.037 4.352 4.420 -0.051 0.000 0.282 127 P C -1.519 175.745 177.300 -0.059 0.000 1.286 127 P CA -0.684 62.378 63.100 -0.063 0.000 0.777 127 P CB 0.988 32.630 31.700 -0.097 0.000 1.184 128 I N -0.589 119.948 120.570 -0.055 0.000 2.371 128 I HA -0.060 4.096 4.170 -0.024 0.000 0.290 128 I C -1.401 174.712 176.117 -0.007 0.000 1.028 128 I CA -0.616 60.669 61.300 -0.026 0.000 1.345 128 I CB 1.466 39.464 38.000 -0.003 0.000 1.407 128 I HN 0.071 8.245 8.210 -0.061 0.000 0.501 129 Q N 7.697 127.513 119.800 0.026 0.000 2.241 129 Q HA 0.173 4.645 4.340 0.220 0.000 0.254 129 Q C -1.405 174.690 176.000 0.158 0.000 0.917 129 Q CA -1.089 54.799 55.803 0.141 0.000 0.919 129 Q CB 2.089 30.888 28.738 0.102 0.000 1.237 129 Q HN -0.181 8.085 8.270 -0.006 0.000 0.434 130 V N 5.343 125.437 119.914 0.300 0.000 2.482 130 V HA 0.223 4.373 4.120 0.049 0.000 0.295 130 V C -1.420 174.662 176.094 -0.021 0.000 1.026 130 V CA -1.024 61.341 62.300 0.107 0.000 0.856 130 V CB 1.721 33.631 31.823 0.145 0.000 1.001 130 V HN 0.030 8.639 8.190 0.699 0.000 0.424 131 K N 5.034 125.458 120.400 0.039 0.000 2.542 131 K HA 0.676 5.102 4.320 -0.025 -0.121 0.259 131 K C -3.240 173.442 176.600 0.137 0.000 0.932 131 K CA -3.595 52.721 56.287 0.048 0.000 0.820 131 K CB 1.000 33.541 32.500 0.069 0.000 1.345 131 K HN 0.230 8.519 8.250 0.065 0.000 0.432 132 P HA 0.024 4.658 4.420 0.152 -0.123 0.271 132 P C -0.166 177.215 177.300 0.136 0.000 1.216 132 P CA -0.449 62.723 63.100 0.120 0.000 0.776 132 P CB 0.344 32.083 31.700 0.065 0.000 0.881 133 A N 4.802 127.721 122.820 0.166 0.000 2.810 133 A HA -0.071 4.305 4.320 0.094 0.000 0.247 133 A C -0.960 176.643 177.584 0.031 0.000 1.576 133 A CA -0.673 51.432 52.037 0.114 0.000 1.294 133 A CB -1.302 17.797 19.000 0.166 0.000 0.976 133 A HN 0.194 8.457 8.150 0.190 0.000 0.631 134 D N -0.854 119.563 120.400 0.028 0.000 2.193 134 D HA 0.097 4.735 4.640 -0.004 0.000 0.249 134 D C -0.785 175.515 176.300 -0.001 0.000 1.034 134 D CA -0.326 53.678 54.000 0.007 0.000 0.902 134 D CB 2.050 42.856 40.800 0.010 0.000 1.182 134 D HN -0.411 7.877 8.370 0.045 0.109 0.436 135 S N 2.553 118.248 115.700 -0.009 0.000 2.532 135 S HA 0.107 4.571 4.470 -0.009 0.000 0.318 135 S C -0.413 174.183 174.600 -0.007 0.000 1.083 135 S CA -0.820 57.374 58.200 -0.011 0.000 1.131 135 S CB -0.181 63.008 63.200 -0.017 0.000 0.973 135 S HN 0.117 8.420 8.310 -0.011 0.000 0.468 136 E N 7.825 128.023 120.200 -0.004 0.000 2.259 136 E HA 0.157 4.505 4.350 -0.003 0.000 0.281 136 E C -0.097 176.501 176.600 -0.004 0.000 1.037 136 E CA -0.792 55.606 56.400 -0.003 0.000 0.854 136 E CB 0.424 30.124 29.700 -0.000 0.000 1.051 136 E HN 0.087 8.446 8.360 -0.002 0.000 0.409 137 S N 4.324 120.021 115.700 -0.004 0.000 2.737 137 S HA -0.128 4.338 4.470 -0.006 0.000 0.315 137 S C -0.121 174.478 174.600 -0.003 0.000 1.236 137 S CA 1.295 59.492 58.200 -0.004 0.000 1.093 137 S CB 0.037 63.234 63.200 -0.004 0.000 0.832 137 S HN 0.095 8.402 8.310 -0.004 0.000 0.507 138 R N 3.763 124.261 120.500 -0.003 0.000 2.752 138 R HA 0.195 4.534 4.340 -0.002 0.000 0.277 138 R C -1.785 174.513 176.300 -0.003 0.000 1.024 138 R CA -0.482 55.617 56.100 -0.002 0.000 0.866 138 R CB 1.065 31.365 30.300 -0.001 0.000 1.278 138 R HN 0.182 8.449 8.270 -0.005 0.000 0.473 139 G N -0.810 107.989 108.800 -0.002 0.000 2.481 139 G HA2 0.306 4.265 3.960 -0.002 0.000 0.234 139 G HA3 0.306 4.264 3.960 -0.003 0.000 0.234 139 G C -0.940 173.959 174.900 -0.001 0.000 2.038 139 G CA -0.023 45.075 45.100 -0.002 0.000 0.899 139 G HN 0.790 9.079 8.290 -0.001 0.000 0.543 140 G N -0.292 108.508 108.800 -0.000 0.000 2.716 140 G HA2 0.797 4.757 3.960 -0.000 0.000 0.299 140 G HA3 0.797 4.757 3.960 -0.000 0.000 0.299 140 G C -0.947 173.954 174.900 0.001 0.000 1.450 140 G CA 0.092 45.192 45.100 -0.000 0.000 0.968 140 G HN 1.288 9.578 8.290 0.000 0.000 0.566 141 S N -0.119 115.582 115.700 0.001 0.000 2.556 141 S HA 0.742 5.213 4.470 0.002 0.000 0.280 141 S C -0.617 173.984 174.600 0.002 0.000 1.141 141 S CA -0.027 58.174 58.200 0.002 0.000 0.883 141 S CB 2.476 65.677 63.200 0.003 0.000 1.103 141 S HN 1.601 9.911 8.310 0.001 0.000 0.453 142 G N 1.866 110.667 108.800 0.002 0.000 2.329 142 G HA2 0.095 4.056 3.960 0.002 0.000 0.234 142 G HA3 0.095 4.056 3.960 0.001 0.000 0.234 142 G C -2.572 172.329 174.900 0.002 0.000 2.693 142 G CA -0.744 44.357 45.100 0.002 0.000 1.036 142 G HN 0.561 8.852 8.290 0.002 0.000 0.602 143 P HA 0.590 5.011 4.420 0.001 0.000 0.273 143 P C -0.445 176.856 177.300 0.002 0.000 1.250 143 P CA -0.199 62.902 63.100 0.002 0.000 0.793 143 P CB 1.591 33.292 31.700 0.002 0.000 1.011 144 S N -0.880 114.821 115.700 0.001 0.000 2.636 144 S HA 0.044 4.515 4.470 0.001 0.000 0.268 144 S C -1.192 173.408 174.600 0.001 0.000 1.159 144 S CA -0.513 57.687 58.200 0.001 0.000 0.815 144 S CB 1.289 64.489 63.200 0.001 0.000 1.130 144 S HN -0.296 8.014 8.310 0.001 0.000 0.471 145 S N 0.069 115.770 115.700 0.001 0.000 3.682 145 S HA -0.218 4.252 4.470 0.001 0.000 0.354 145 S C 0.234 174.835 174.600 0.001 0.000 1.034 145 S CA 1.310 59.510 58.200 0.001 0.000 1.084 145 S CB -1.553 61.648 63.200 0.001 0.000 0.903 145 S HN 1.061 9.371 8.310 0.001 0.000 0.470 146 G N 0.000 108.801 108.800 0.001 0.000 5.446 146 G HA2 0.000 nan 3.960 nan 0.000 0.244 146 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 146 G CA 0.000 45.101 45.100 0.002 0.000 0.502 146 G HN 0.000 8.284 8.290 0.001 0.006 0.925