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 2fc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNST WSGESKTLVL SNLSYSATEE TLQEVFEKAT FIKVPQNQNG DATA SEQUENCE KSKGYAFIEF ASFEDAKEAL NSCNKREIEG RAIRLELQGP RGSPNSGPSS DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.906 174.900 0.011 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N 0.887 116.590 115.700 0.006 0.000 2.655 2 S HA 0.119 4.592 4.470 0.006 0.000 0.266 2 S C -0.227 174.375 174.600 0.003 0.000 1.149 2 S CA -0.579 57.625 58.200 0.006 0.000 0.818 2 S CB 0.723 63.928 63.200 0.008 0.000 1.130 2 S HN 0.067 8.379 8.310 0.004 0.000 0.476 3 S N 2.445 118.147 115.700 0.003 0.000 3.324 3 S HA 0.243 4.714 4.470 0.001 0.000 0.229 3 S C -0.840 173.761 174.600 0.001 0.000 1.417 3 S CA -0.447 57.754 58.200 0.002 0.000 1.211 3 S CB -1.557 61.645 63.200 0.002 0.000 1.157 3 S HN 0.203 8.516 8.310 0.004 0.000 0.491 4 G N 1.448 110.249 108.800 0.001 0.000 2.443 4 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.303 4 G HA3 -0.152 3.810 3.960 0.002 0.000 0.303 4 G C -2.076 172.825 174.900 0.001 0.000 1.613 4 G CA -0.072 45.029 45.100 0.001 0.000 0.879 4 G HN -0.679 7.519 8.290 0.001 0.092 0.632 5 S N 0.796 116.496 115.700 -0.000 0.000 2.516 5 S HA 0.121 4.590 4.470 -0.002 0.000 0.282 5 S C 0.055 174.656 174.600 0.002 0.000 1.286 5 S CA 0.230 58.429 58.200 -0.001 0.000 1.066 5 S CB 0.817 64.016 63.200 -0.002 0.000 0.884 5 S HN -0.163 8.146 8.310 -0.001 0.000 0.491 6 S N 4.393 120.095 115.700 0.003 0.000 2.517 6 S HA 0.053 4.527 4.470 0.007 0.000 0.228 6 S C -0.069 174.536 174.600 0.008 0.000 1.060 6 S CA 0.432 58.636 58.200 0.007 0.000 0.937 6 S CB 0.410 63.617 63.200 0.011 0.000 0.840 6 S HN 0.580 8.891 8.310 0.002 0.000 0.546 7 G N 1.189 109.993 108.800 0.006 0.000 2.293 7 G HA2 -0.222 3.740 3.960 0.002 0.000 0.282 7 G HA3 -0.222 3.743 3.960 0.009 0.000 0.282 7 G C -2.104 172.802 174.900 0.010 0.000 1.299 7 G CA -0.661 44.443 45.100 0.007 0.000 1.018 7 G HN -0.274 8.019 8.290 0.005 0.000 0.478 8 N N 2.798 121.506 118.700 0.013 0.000 2.405 8 N HA 0.042 4.790 4.740 0.013 0.000 0.260 8 N C -0.652 174.881 175.510 0.040 0.000 1.152 8 N CA 0.239 53.301 53.050 0.021 0.000 0.948 8 N CB -0.299 38.199 38.487 0.019 0.000 1.111 8 N HN -0.031 8.356 8.380 0.011 0.000 0.485 9 S N 3.082 118.814 115.700 0.054 0.000 2.568 9 S HA 0.192 4.703 4.470 0.069 0.000 0.302 9 S C -0.254 174.428 174.600 0.136 0.000 1.082 9 S CA -0.346 57.902 58.200 0.080 0.000 1.009 9 S CB 2.473 65.717 63.200 0.073 0.000 1.069 9 S HN 0.119 8.455 8.310 0.044 0.000 0.500 10 T N 5.121 119.760 114.554 0.142 0.000 2.855 10 T HA 0.123 4.628 4.350 0.259 0.000 0.290 10 T C -0.486 174.348 174.700 0.223 0.000 0.941 10 T CA 0.114 62.330 62.100 0.194 0.000 1.030 10 T CB -0.427 68.519 68.868 0.130 0.000 0.935 10 T HN 0.166 8.470 8.240 0.106 0.000 0.564 11 W N 7.097 128.405 121.300 0.013 0.000 2.272 11 W HA 0.170 4.822 4.660 -0.012 0.000 0.318 11 W C -0.923 175.564 176.519 -0.053 0.000 1.255 11 W CA -2.055 55.281 57.345 -0.016 0.000 1.200 11 W CB 0.153 29.605 29.460 -0.013 0.000 1.170 11 W HN -0.296 8.248 8.180 0.605 0.000 0.549 12 S N 6.310 121.788 115.700 -0.369 0.000 3.355 12 S HA -0.120 4.088 4.470 -0.437 0.000 0.293 12 S C -0.678 173.270 174.600 -1.086 0.000 1.197 12 S CA 0.981 58.851 58.200 -0.550 0.000 1.117 12 S CB -0.650 62.364 63.200 -0.310 0.000 1.587 12 S HN 0.304 8.536 8.310 -0.130 0.000 0.536 13 G N 0.913 108.859 108.800 -1.424 0.000 2.328 13 G HA2 0.040 3.456 3.960 -0.906 0.000 0.295 13 G HA3 0.040 2.605 3.960 -2.324 0.000 0.295 13 G C -3.288 171.020 174.900 -0.986 0.000 1.413 13 G CA 0.142 44.356 45.100 -1.477 0.000 0.817 13 G HN -0.433 7.155 8.290 -1.132 0.023 0.546 14 E N -2.942 116.952 120.200 -0.510 0.000 2.278 14 E HA 0.229 4.031 4.350 -0.913 0.000 0.272 14 E C -2.349 174.297 176.600 0.077 0.000 0.890 14 E CA -0.831 55.264 56.400 -0.507 0.000 0.770 14 E CB 2.249 31.551 29.700 -0.664 0.000 1.212 14 E HN 0.091 8.219 8.360 -0.387 0.000 0.415 15 S N 3.187 119.077 115.700 0.316 0.000 2.619 15 S HA 0.132 4.740 4.470 0.229 0.000 0.280 15 S C 0.513 175.292 174.600 0.297 0.000 1.150 15 S CA -1.399 56.978 58.200 0.294 0.000 0.978 15 S CB 1.531 64.892 63.200 0.268 0.000 1.041 15 S HN 0.165 8.750 8.310 0.458 0.000 0.485 16 K N 7.791 128.337 120.400 0.243 0.000 2.418 16 K HA -0.053 4.501 4.320 0.204 -0.111 0.195 16 K C -0.712 176.053 176.600 0.274 0.000 1.035 16 K CA 0.786 57.214 56.287 0.236 0.000 1.003 16 K CB -0.194 32.441 32.500 0.226 0.000 0.793 16 K HN 0.444 8.822 8.250 0.213 0.000 0.494 17 T N 4.186 118.875 114.554 0.224 0.000 2.744 17 T HA 0.422 5.161 4.350 0.297 -0.211 0.291 17 T C -1.390 173.421 174.700 0.185 0.000 0.957 17 T CA 0.762 63.003 62.100 0.235 0.000 1.002 17 T CB 0.981 69.968 68.868 0.199 0.000 0.919 17 T HN -0.879 7.425 8.240 0.197 0.054 0.468 18 L N 7.399 128.736 121.223 0.189 0.000 2.309 18 L HA 0.194 4.548 4.340 0.024 0.000 0.282 18 L C -1.268 175.621 176.870 0.031 0.000 1.036 18 L CA -0.954 53.927 54.840 0.067 0.000 0.806 18 L CB 1.498 43.571 42.059 0.024 0.000 1.220 18 L HN 0.822 9.110 8.230 0.278 0.109 0.429 19 V N 2.971 122.862 119.914 -0.037 0.000 2.333 19 V HA 0.289 4.411 4.120 -0.230 -0.140 0.274 19 V C -0.863 175.147 176.094 -0.140 0.000 1.028 19 V CA -0.596 61.621 62.300 -0.139 0.000 0.851 19 V CB 0.177 31.922 31.823 -0.129 0.000 1.000 19 V HN 0.799 8.840 8.190 -0.047 0.121 0.456 20 L N 9.521 130.645 121.223 -0.164 0.000 2.312 20 L HA 0.879 5.440 4.340 -0.037 -0.243 0.281 20 L C -1.185 175.650 176.870 -0.059 0.000 1.070 20 L CA -1.329 53.464 54.840 -0.078 0.000 0.805 20 L CB 2.244 44.275 42.059 -0.046 0.000 1.174 20 L HN 0.944 8.920 8.230 -0.242 0.108 0.434 21 S N 2.595 118.281 115.700 -0.025 0.000 2.599 21 S HA 0.549 5.193 4.470 0.047 -0.146 0.287 21 S C -0.842 173.753 174.600 -0.009 0.000 1.105 21 S CA -1.168 57.032 58.200 -0.001 0.000 0.899 21 S CB 2.691 65.875 63.200 -0.026 0.000 1.100 21 S HN 0.654 8.954 8.310 -0.017 0.000 0.482 22 N N 0.941 119.635 118.700 -0.009 0.000 2.815 22 N HA -0.372 4.341 4.740 -0.046 0.000 0.249 22 N C -1.464 173.999 175.510 -0.078 0.000 1.114 22 N CA 1.023 54.048 53.050 -0.042 0.000 0.717 22 N CB -0.255 38.213 38.487 -0.033 0.000 1.074 22 N HN 0.212 8.604 8.380 0.020 0.000 0.555 23 L N -1.768 119.399 121.223 -0.094 0.000 2.397 23 L HA 0.101 4.386 4.340 -0.093 0.000 0.271 23 L C -0.683 176.038 176.870 -0.248 0.000 1.148 23 L CA 0.287 55.050 54.840 -0.128 0.000 0.825 23 L CB 1.275 43.266 42.059 -0.113 0.000 1.117 23 L HN -0.803 7.255 8.230 -0.067 0.131 0.456 24 S N 2.328 117.890 115.700 -0.231 0.000 2.554 24 S HA 0.068 4.182 4.470 -0.593 0.000 0.278 24 S C 1.168 175.602 174.600 -0.277 0.000 1.242 24 S CA -1.306 56.687 58.200 -0.345 0.000 1.051 24 S CB 1.340 64.434 63.200 -0.177 0.000 0.986 24 S HN 0.144 8.367 8.310 -0.146 0.000 0.502 25 Y N 5.852 126.137 120.300 -0.024 0.000 2.193 25 Y HA -0.176 4.420 4.550 -0.039 -0.069 0.285 25 Y C 1.349 177.234 175.900 -0.024 0.000 1.166 25 Y CA 2.175 60.258 58.100 -0.028 0.000 1.181 25 Y CB -0.623 37.823 38.460 -0.023 0.000 0.976 25 Y HN 0.562 8.132 8.280 -1.184 0.000 0.520 26 S N -2.232 113.534 115.700 0.111 0.000 2.447 26 S HA -0.283 4.230 4.470 0.070 0.000 0.233 26 S C -0.339 174.273 174.600 0.019 0.000 1.006 26 S CA 1.788 60.023 58.200 0.060 0.000 0.957 26 S CB 0.618 63.844 63.200 0.044 0.000 0.773 26 S HN -0.135 8.215 8.310 0.098 0.018 0.507 27 A N 0.328 123.145 122.820 -0.006 0.000 2.328 27 A HA -0.012 4.302 4.320 -0.011 0.000 0.284 27 A C -1.110 176.466 177.584 -0.013 0.000 1.160 27 A CA -0.195 51.832 52.037 -0.016 0.000 0.818 27 A CB 1.106 20.086 19.000 -0.033 0.000 1.087 27 A HN -0.279 7.674 8.150 -0.022 0.184 0.504 28 T N -0.501 114.046 114.554 -0.012 0.000 2.865 28 T HA 0.307 4.645 4.350 -0.021 0.000 0.294 28 T C 0.724 175.410 174.700 -0.023 0.000 1.119 28 T CA -2.324 59.766 62.100 -0.017 0.000 1.007 28 T CB 3.162 72.022 68.868 -0.013 0.000 1.225 28 T HN -0.355 7.878 8.240 -0.011 0.000 0.515 29 E N 2.157 122.333 120.200 -0.040 0.000 2.236 29 E HA -0.501 3.814 4.350 -0.058 0.000 0.205 29 E C 1.685 178.257 176.600 -0.047 0.000 1.028 29 E CA 4.332 60.695 56.400 -0.062 0.000 0.827 29 E CB -0.313 29.323 29.700 -0.107 0.000 0.735 29 E HN 0.577 8.912 8.360 -0.042 0.000 0.470 30 E N -1.842 118.336 120.200 -0.037 0.000 2.038 30 E HA -0.315 4.014 4.350 -0.036 0.000 0.195 30 E C 2.460 179.049 176.600 -0.018 0.000 1.000 30 E CA 2.874 59.257 56.400 -0.029 0.000 0.803 30 E CB -0.250 29.436 29.700 -0.024 0.000 0.750 30 E HN -0.623 7.685 8.360 -0.035 0.030 0.448 31 T N 1.231 115.777 114.554 -0.012 0.000 2.746 31 T HA -0.281 4.059 4.350 -0.017 0.000 0.267 31 T C 2.075 176.779 174.700 0.006 0.000 1.039 31 T CA 4.035 66.129 62.100 -0.010 0.000 1.142 31 T CB -0.248 68.614 68.868 -0.010 0.000 0.866 31 T HN -0.174 7.975 8.240 -0.014 0.083 0.444 32 L N 0.633 121.880 121.223 0.040 0.000 2.046 32 L HA -0.374 4.069 4.340 0.171 0.000 0.208 32 L C 1.893 178.848 176.870 0.142 0.000 1.077 32 L CA 3.085 58.009 54.840 0.140 0.000 0.747 32 L CB -0.887 41.260 42.059 0.147 0.000 0.896 32 L HN -0.422 7.821 8.230 0.021 0.000 0.432 33 Q N -3.634 116.193 119.800 0.046 0.000 2.368 33 Q HA -0.335 4.023 4.340 0.031 0.000 0.210 33 Q C 2.051 178.060 176.000 0.014 0.000 0.982 33 Q CA 2.850 58.664 55.803 0.018 0.000 0.884 33 Q CB -0.641 28.080 28.738 -0.028 0.000 0.933 33 Q HN 0.212 8.386 8.270 0.012 0.104 0.460 34 E N -1.700 118.497 120.200 -0.006 0.000 2.102 34 E HA -0.097 4.237 4.350 -0.027 0.000 0.190 34 E C 1.590 178.138 176.600 -0.086 0.000 0.971 34 E CA 1.572 57.950 56.400 -0.037 0.000 0.821 34 E CB -0.100 29.575 29.700 -0.042 0.000 0.777 34 E HN -0.641 7.529 8.360 -0.000 0.190 0.460 35 V N -1.773 118.045 119.914 -0.160 0.000 2.358 35 V HA -0.211 3.722 4.120 -0.311 0.000 0.246 35 V C 0.813 176.600 176.094 -0.511 0.000 1.047 35 V CA 2.748 64.802 62.300 -0.411 0.000 1.035 35 V CB 0.405 31.825 31.823 -0.670 0.000 0.658 35 V HN -0.800 7.251 8.190 -0.103 0.078 0.452 36 F N -2.164 117.800 119.950 0.023 0.000 2.308 36 F HA 0.184 4.779 4.527 0.114 0.000 0.370 36 F C -0.665 175.130 175.800 -0.008 0.000 1.100 36 F CA -1.089 56.941 58.000 0.051 0.000 1.108 36 F CB -1.016 38.012 39.000 0.045 0.000 1.293 36 F HN -0.065 8.249 8.300 0.024 0.000 0.478 37 E N 3.896 124.182 120.200 0.143 0.000 2.250 37 E HA -0.075 4.304 4.350 0.048 0.000 0.192 37 E C 0.742 177.390 176.600 0.080 0.000 0.986 37 E CA 1.487 57.933 56.400 0.077 0.000 0.849 37 E CB 0.331 30.061 29.700 0.050 0.000 0.797 37 E HN 0.352 8.797 8.360 0.141 0.000 0.482 38 K N -2.213 118.280 120.400 0.155 0.000 2.365 38 K HA 0.009 4.395 4.320 0.111 0.000 0.197 38 K C -0.510 176.080 176.600 -0.017 0.000 1.042 38 K CA 0.191 56.576 56.287 0.164 0.000 0.987 38 K CB -0.044 32.655 32.500 0.332 0.000 0.779 38 K HN -0.043 8.352 8.250 0.241 0.000 0.484 39 A N -0.428 122.213 122.820 -0.299 0.000 2.524 39 A HA -0.008 3.394 4.320 -1.774 -0.147 0.271 39 A C 0.617 177.994 177.584 -0.345 0.000 1.097 39 A CA 0.550 52.090 52.037 -0.829 0.000 0.791 39 A CB -0.810 17.781 19.000 -0.681 0.000 1.028 39 A HN -0.410 7.661 8.150 -0.061 0.042 0.518 40 T N 1.089 115.494 114.554 -0.249 0.000 3.007 40 T HA -0.231 4.111 4.350 -0.013 0.000 0.270 40 T C 0.119 174.873 174.700 0.090 0.000 1.107 40 T CA 1.840 63.921 62.100 -0.031 0.000 1.118 40 T CB 0.740 69.626 68.868 0.030 0.000 0.889 40 T HN 0.240 8.196 8.240 -0.347 0.076 0.506 41 F N -0.675 119.163 119.950 -0.186 0.000 2.669 41 F HA 0.141 4.613 4.527 -0.091 0.000 0.315 41 F C -2.825 172.890 175.800 -0.141 0.000 1.109 41 F CA 0.165 58.093 58.000 -0.120 0.000 1.028 41 F CB 3.500 42.459 39.000 -0.069 0.000 1.287 41 F HN -0.684 7.483 8.300 -0.137 0.051 0.452 42 I N 4.712 124.949 120.570 -0.556 0.000 2.465 42 I HA 0.359 4.552 4.170 -0.162 -0.120 0.291 42 I C -1.971 173.956 176.117 -0.318 0.000 1.014 42 I CA -1.272 59.838 61.300 -0.317 0.000 1.093 42 I CB 3.450 41.305 38.000 -0.242 0.000 1.267 42 I HN -0.031 7.566 8.210 -1.021 0.000 0.431 43 K N 6.585 126.972 120.400 -0.022 0.000 2.345 43 K HA 0.359 4.811 4.320 -0.005 -0.135 0.255 43 K C -2.151 174.498 176.600 0.081 0.000 0.934 43 K CA -1.560 54.779 56.287 0.086 0.000 0.801 43 K CB 3.551 36.226 32.500 0.291 0.000 1.137 43 K HN 0.375 8.653 8.250 0.047 0.000 0.424 44 V N 6.427 126.359 119.914 0.029 0.000 2.385 44 V HA 0.567 4.666 4.120 -0.035 0.000 0.277 44 V C -2.863 173.214 176.094 -0.028 0.000 1.012 44 V CA -4.492 57.796 62.300 -0.020 0.000 0.832 44 V CB 2.340 34.135 31.823 -0.046 0.000 1.028 44 V HN -0.221 8.145 8.190 0.017 -0.165 0.436 45 P HA 0.188 4.610 4.420 0.003 0.000 0.271 45 P C -1.531 175.695 177.300 -0.123 0.000 1.233 45 P CA -0.358 62.704 63.100 -0.064 0.000 0.764 45 P CB 0.596 32.258 31.700 -0.062 0.000 0.825 46 Q N 1.886 121.657 119.800 -0.047 0.000 2.486 46 Q HA 0.350 4.799 4.340 -0.037 -0.131 0.274 46 Q C -0.903 175.094 176.000 -0.005 0.000 1.076 46 Q CA -1.682 54.106 55.803 -0.025 0.000 0.872 46 Q CB 4.053 32.790 28.738 -0.001 0.000 1.383 46 Q HN 0.153 8.412 8.270 -0.018 0.000 0.478 47 N N -1.097 117.607 118.700 0.007 0.000 2.476 47 N HA 0.153 4.901 4.740 0.013 0.000 0.276 47 N C 0.314 175.824 175.510 -0.000 0.000 1.204 47 N CA -0.266 52.788 53.050 0.006 0.000 0.974 47 N CB 1.431 39.918 38.487 0.000 0.000 1.204 47 N HN 0.086 8.464 8.380 0.015 0.011 0.543 48 Q N -0.042 119.758 119.800 0.001 0.000 2.173 48 Q HA -0.344 3.997 4.340 0.003 0.000 0.208 48 Q C 0.690 176.684 176.000 -0.010 0.000 0.989 48 Q CA 2.933 58.735 55.803 -0.002 0.000 0.872 48 Q CB -0.146 28.592 28.738 -0.001 0.000 0.909 48 Q HN 0.420 8.692 8.270 0.004 0.000 0.420 49 N N -3.314 115.374 118.700 -0.020 0.000 2.135 49 N HA -0.092 4.633 4.740 -0.025 0.000 0.186 49 N C -0.194 175.300 175.510 -0.027 0.000 1.027 49 N CA 2.184 55.216 53.050 -0.030 0.000 0.849 49 N CB 0.118 38.573 38.487 -0.052 0.000 1.002 49 N HN -0.089 8.261 8.380 -0.023 0.016 0.425 50 G N -3.034 105.751 108.800 -0.025 0.000 2.334 50 G HA2 -0.226 3.810 3.960 -0.000 0.000 0.222 50 G HA3 -0.226 3.728 3.960 -0.011 0.000 0.222 50 G C -1.767 173.136 174.900 0.006 0.000 1.077 50 G CA -0.442 44.653 45.100 -0.009 0.000 0.861 50 G HN -0.308 7.903 8.290 -0.028 0.062 0.508 51 K N 0.548 120.952 120.400 0.006 0.000 2.274 51 K HA 0.263 4.692 4.320 0.181 0.000 0.262 51 K C -0.484 176.240 176.600 0.207 0.000 0.961 51 K CA -2.061 54.288 56.287 0.102 0.000 0.833 51 K CB 2.680 35.067 32.500 -0.188 0.000 1.102 51 K HN -0.711 7.641 8.250 -0.010 -0.108 0.436 52 S N 5.853 121.717 115.700 0.273 0.000 2.546 52 S HA -0.159 4.444 4.470 -0.037 -0.154 0.290 52 S C 0.954 175.552 174.600 -0.003 0.000 1.262 52 S CA 0.561 58.781 58.200 0.034 0.000 1.083 52 S CB -0.063 63.094 63.200 -0.071 0.000 0.859 52 S HN 0.661 9.198 8.310 0.379 0.000 0.495 53 K N 5.576 125.879 120.400 -0.162 0.000 2.242 53 K HA -0.350 3.980 4.320 0.016 0.000 0.206 53 K C 0.830 177.380 176.600 -0.084 0.000 1.045 53 K CA 2.063 58.248 56.287 -0.170 0.000 0.930 53 K CB -0.080 32.131 32.500 -0.481 0.000 0.726 53 K HN 0.714 8.726 8.250 -0.215 0.109 0.462 54 G N -5.080 103.592 108.800 -0.213 0.000 2.234 54 G HA2 -0.248 3.802 3.960 -0.127 0.000 0.153 54 G HA3 -0.248 3.774 3.960 0.103 0.000 0.153 54 G C -1.883 173.061 174.900 0.072 0.000 1.013 54 G CA -0.301 44.781 45.100 -0.031 0.000 0.712 54 G HN 0.147 8.185 8.290 -0.354 0.040 0.491 55 Y N -5.064 115.174 120.300 -0.103 0.000 2.728 55 Y HA 0.939 5.495 4.550 -0.163 -0.104 0.330 55 Y C -2.725 173.053 175.900 -0.202 0.000 1.234 55 Y CA -3.481 54.514 58.100 -0.176 0.000 1.070 55 Y CB 1.901 40.219 38.460 -0.237 0.000 1.300 55 Y HN -0.844 7.010 8.280 -0.710 0.000 0.467 56 A N -3.401 119.315 122.820 -0.174 0.000 2.610 56 A HA 0.410 4.699 4.320 -0.154 -0.062 0.291 56 A C -2.789 174.568 177.584 -0.379 0.000 1.086 56 A CA -0.742 51.170 52.037 -0.209 0.000 0.677 56 A CB 3.590 22.530 19.000 -0.100 0.000 1.278 56 A HN 0.794 8.746 8.150 -0.166 0.098 0.414 57 F N -0.835 119.142 119.950 0.045 0.000 2.434 57 F HA 0.653 5.359 4.527 0.046 -0.152 0.355 57 F C -0.935 174.864 175.800 -0.002 0.000 1.115 57 F CA -1.434 56.594 58.000 0.047 0.000 1.010 57 F CB 2.150 41.203 39.000 0.088 0.000 1.234 57 F HN 0.613 8.895 8.300 0.157 0.112 0.439 58 I N 2.812 123.431 120.570 0.081 0.000 2.396 58 I HA 0.397 4.594 4.170 -0.133 -0.107 0.292 58 I C -0.982 175.181 176.117 0.077 0.000 0.999 58 I CA -2.241 59.020 61.300 -0.066 0.000 1.310 58 I CB 0.404 38.227 38.000 -0.295 0.000 1.404 58 I HN 0.947 9.194 8.210 0.061 0.000 0.496 59 E N 4.762 124.911 120.200 -0.085 0.000 2.238 59 E HA 0.438 4.926 4.350 0.231 0.000 0.267 59 E C -1.506 174.956 176.600 -0.229 0.000 0.887 59 E CA -2.046 54.380 56.400 0.043 0.000 0.769 59 E CB 3.980 33.754 29.700 0.124 0.000 1.187 59 E HN 0.672 8.897 8.360 -0.225 0.000 0.416 60 F N 1.919 121.905 119.950 0.061 0.000 2.764 60 F HA 0.414 5.057 4.527 0.062 -0.079 0.347 60 F C 0.456 176.293 175.800 0.061 0.000 1.151 60 F CA -1.101 56.934 58.000 0.057 0.000 1.021 60 F CB 3.077 42.103 39.000 0.043 0.000 1.438 60 F HN -0.234 8.313 8.300 0.411 0.000 0.516 61 A N -0.406 122.577 122.820 0.272 0.000 1.968 61 A HA -0.168 4.228 4.320 0.127 0.000 0.217 61 A C -0.371 177.304 177.584 0.152 0.000 1.169 61 A CA 1.993 54.127 52.037 0.162 0.000 0.638 61 A CB 0.216 19.292 19.000 0.127 0.000 0.812 61 A HN 0.579 8.931 8.150 0.337 0.000 0.446 62 S N -7.626 108.178 115.700 0.173 0.000 2.656 62 S HA 0.010 4.583 4.470 0.173 0.000 0.265 62 S C -1.333 173.358 174.600 0.151 0.000 1.132 62 S CA -0.993 57.302 58.200 0.159 0.000 0.819 62 S CB 0.525 63.802 63.200 0.128 0.000 1.119 62 S HN -0.977 7.457 8.310 0.206 0.000 0.476 63 F N 3.218 123.202 119.950 0.056 0.000 2.449 63 F HA 0.027 4.723 4.527 0.027 -0.153 0.299 63 F C 1.080 176.881 175.800 0.002 0.000 1.092 63 F CA 2.040 60.063 58.000 0.038 0.000 1.446 63 F CB 0.169 39.212 39.000 0.072 0.000 1.084 63 F HN 0.441 8.939 8.300 0.330 0.000 0.567 64 E N -0.053 119.981 120.200 -0.277 0.000 2.008 64 E HA -0.226 3.763 4.350 -0.602 0.000 0.191 64 E C 2.349 178.762 176.600 -0.312 0.000 0.986 64 E CA 4.041 60.224 56.400 -0.361 0.000 0.807 64 E CB -0.598 29.026 29.700 -0.126 0.000 0.766 64 E HN 0.161 8.421 8.360 -0.030 0.082 0.450 65 D N -0.596 119.709 120.400 -0.158 0.000 2.097 65 D HA -0.301 4.283 4.640 -0.093 0.000 0.195 65 D C 2.109 178.116 176.300 -0.489 0.000 0.989 65 D CA 3.550 57.475 54.000 -0.124 0.000 0.827 65 D CB -0.052 40.840 40.800 0.153 0.000 0.966 65 D HN -0.458 7.872 8.370 -0.067 0.000 0.456 66 A N -1.215 121.161 122.820 -0.741 0.000 1.927 66 A HA -0.403 1.952 4.320 -3.276 0.000 0.220 66 A C 1.710 178.858 177.584 -0.727 0.000 1.185 66 A CA 3.507 54.750 52.037 -1.323 0.000 0.639 66 A CB -0.511 18.178 19.000 -0.517 0.000 0.820 66 A HN -0.212 7.734 8.150 -0.341 0.000 0.451 67 K N -2.678 117.437 120.400 -0.474 0.000 2.155 67 K HA -0.223 3.972 4.320 -0.207 0.000 0.203 67 K C 1.741 178.192 176.600 -0.248 0.000 1.052 67 K CA 2.385 58.477 56.287 -0.325 0.000 0.948 67 K CB -0.276 31.935 32.500 -0.482 0.000 0.728 67 K HN -0.508 7.427 8.250 -0.513 0.007 0.448 68 E N -0.837 119.205 120.200 -0.264 0.000 2.118 68 E HA -0.282 3.997 4.350 -0.119 0.000 0.195 68 E C 1.881 178.438 176.600 -0.072 0.000 0.992 68 E CA 3.111 59.426 56.400 -0.141 0.000 0.804 68 E CB -0.313 29.326 29.700 -0.101 0.000 0.741 68 E HN -0.634 7.388 8.360 -0.338 0.136 0.458 69 A N -1.776 120.998 122.820 -0.077 0.000 1.943 69 A HA -0.093 4.284 4.320 0.094 0.000 0.213 69 A C 1.475 179.128 177.584 0.115 0.000 1.181 69 A CA 2.342 54.443 52.037 0.107 0.000 0.653 69 A CB 0.042 19.305 19.000 0.440 0.000 0.833 69 A HN -0.278 7.721 8.150 -0.234 0.010 0.451 70 L N -2.128 119.090 121.223 -0.008 0.000 2.275 70 L HA -0.296 4.105 4.340 0.102 0.000 0.215 70 L C 0.819 177.692 176.870 0.006 0.000 1.119 70 L CA 2.547 57.394 54.840 0.012 0.000 0.790 70 L CB -0.218 41.798 42.059 -0.072 0.000 0.919 70 L HN -0.264 7.805 8.230 -0.158 0.067 0.443 71 N N -1.809 116.880 118.700 -0.017 0.000 2.250 71 N HA -0.156 4.580 4.740 -0.006 0.000 0.181 71 N C 1.126 176.635 175.510 -0.003 0.000 1.017 71 N CA 2.246 55.289 53.050 -0.012 0.000 0.866 71 N CB 0.252 38.724 38.487 -0.025 0.000 0.985 71 N HN -0.292 8.028 8.380 -0.042 0.035 0.429 72 S N -0.204 115.496 115.700 0.000 0.000 2.431 72 S HA -0.001 4.463 4.470 -0.011 0.000 0.210 72 S C 0.942 175.537 174.600 -0.008 0.000 1.013 72 S CA 1.706 59.901 58.200 -0.009 0.000 0.920 72 S CB 0.637 63.826 63.200 -0.019 0.000 0.882 72 S HN -0.731 7.489 8.310 0.004 0.093 0.567 73 C N -0.222 119.077 119.300 -0.002 0.000 2.397 73 C HA -0.279 4.118 4.460 -0.105 0.000 0.279 73 C C -0.788 174.220 174.990 0.030 0.000 1.206 73 C CA 1.175 60.179 59.018 -0.023 0.000 1.818 73 C CB -0.180 27.581 27.740 0.036 0.000 2.087 73 C HN -0.205 8.033 8.230 0.013 0.000 0.488 74 N N -0.719 118.009 118.700 0.047 0.000 2.036 74 N HA -0.340 4.429 4.740 0.048 0.000 0.288 74 N C -0.666 174.851 175.510 0.013 0.000 1.293 74 N CA 1.681 54.750 53.050 0.032 0.000 0.808 74 N CB 0.171 38.666 38.487 0.013 0.000 1.040 74 N HN -0.497 7.873 8.380 0.050 0.040 0.489 75 K N -2.782 117.626 120.400 0.013 0.000 3.244 75 K HA -0.518 3.917 4.320 0.001 -0.115 0.270 75 K C -1.389 175.206 176.600 -0.008 0.000 1.016 75 K CA 0.710 56.997 56.287 0.000 0.000 0.754 75 K CB -2.872 29.625 32.500 -0.006 0.000 1.326 75 K HN 0.072 8.335 8.250 0.022 0.000 0.465 76 R N 0.437 120.934 120.500 -0.006 0.000 2.221 76 R HA 0.038 4.356 4.340 -0.037 0.000 0.327 76 R C -0.229 176.054 176.300 -0.028 0.000 1.033 76 R CA -1.131 54.952 56.100 -0.029 0.000 0.887 76 R CB 0.912 31.179 30.300 -0.056 0.000 1.057 76 R HN -0.104 8.174 8.270 0.013 0.000 0.455 77 E N 7.281 127.462 120.200 -0.032 0.000 2.029 77 E HA -0.104 4.375 4.350 -0.027 -0.145 0.276 77 E C -1.029 175.550 176.600 -0.035 0.000 1.163 77 E CA 0.773 57.155 56.400 -0.030 0.000 0.909 77 E CB -0.310 29.374 29.700 -0.027 0.000 1.046 77 E HN 0.467 8.806 8.360 -0.035 0.000 0.406 78 I N 4.757 125.306 120.570 -0.034 0.000 2.433 78 I HA 0.090 4.238 4.170 -0.037 0.000 0.292 78 I C -0.065 176.032 176.117 -0.033 0.000 1.001 78 I CA -0.797 60.482 61.300 -0.035 0.000 1.119 78 I CB 1.910 39.891 38.000 -0.032 0.000 1.289 78 I HN 0.723 8.818 8.210 -0.032 0.096 0.438 79 E N 5.669 125.852 120.200 -0.028 0.000 2.539 79 E HA -0.329 4.010 4.350 -0.017 0.000 0.253 79 E C -0.184 176.403 176.600 -0.022 0.000 1.145 79 E CA 0.911 57.297 56.400 -0.023 0.000 0.738 79 E CB -1.808 27.877 29.700 -0.024 0.000 1.308 79 E HN 1.058 9.401 8.360 -0.028 0.000 0.409 80 G N -5.067 103.720 108.800 -0.023 0.000 2.147 80 G HA2 -0.343 3.607 3.960 -0.018 0.000 0.244 80 G HA3 -0.343 3.609 3.960 -0.015 0.000 0.244 80 G C -0.750 174.134 174.900 -0.025 0.000 1.005 80 G CA 0.151 45.239 45.100 -0.020 0.000 0.713 80 G HN 0.259 8.506 8.290 -0.024 0.029 0.515 81 R N -0.231 120.249 120.500 -0.034 0.000 2.514 81 R HA 0.200 4.519 4.340 -0.035 0.000 0.296 81 R C -1.781 174.498 176.300 -0.036 0.000 1.012 81 R CA -1.234 54.841 56.100 -0.041 0.000 0.897 81 R CB 3.207 33.467 30.300 -0.067 0.000 1.184 81 R HN -0.222 7.867 8.270 -0.034 0.161 0.440 82 A N 5.283 128.086 122.820 -0.029 0.000 2.491 82 A HA -0.074 4.371 4.320 -0.021 -0.138 0.261 82 A C -0.725 176.847 177.584 -0.020 0.000 1.101 82 A CA -0.027 51.997 52.037 -0.022 0.000 0.772 82 A CB 0.119 19.108 19.000 -0.018 0.000 1.043 82 A HN 0.421 8.555 8.150 -0.027 0.000 0.501 83 I N -0.405 120.159 120.570 -0.009 0.000 2.377 83 I HA 0.551 4.886 4.170 -0.007 -0.169 0.293 83 I C -1.651 174.477 176.117 0.019 0.000 0.987 83 I CA -1.613 59.690 61.300 0.005 0.000 1.185 83 I CB 2.921 40.938 38.000 0.028 0.000 1.341 83 I HN 0.471 8.540 8.210 -0.008 0.135 0.455 84 R N 4.971 125.477 120.500 0.010 0.000 2.668 84 R HA 0.408 4.757 4.340 0.014 0.000 0.279 84 R C -2.018 174.288 176.300 0.010 0.000 0.976 84 R CA -1.629 54.475 56.100 0.007 0.000 0.978 84 R CB 3.359 33.650 30.300 -0.014 0.000 1.133 84 R HN 0.057 8.328 8.270 0.000 0.000 0.484 85 L N 2.707 123.936 121.223 0.011 0.000 2.386 85 L HA 0.740 5.305 4.340 -0.018 -0.236 0.271 85 L C -0.672 176.167 176.870 -0.051 0.000 0.993 85 L CA -1.238 53.601 54.840 -0.002 0.000 0.819 85 L CB 2.912 45.006 42.059 0.058 0.000 1.294 85 L HN 0.325 8.561 8.230 0.010 0.000 0.414 86 E N 1.544 121.692 120.200 -0.086 0.000 2.275 86 E HA 0.310 4.566 4.350 -0.157 0.000 0.270 86 E C -1.171 175.327 176.600 -0.170 0.000 0.882 86 E CA -1.992 54.322 56.400 -0.143 0.000 0.758 86 E CB 4.515 34.128 29.700 -0.146 0.000 1.195 86 E HN 0.399 8.597 8.360 -0.080 0.113 0.419 87 L N 5.840 126.898 121.223 -0.274 0.000 2.597 87 L HA -0.161 4.108 4.340 -0.118 0.000 0.271 87 L C 0.107 176.819 176.870 -0.263 0.000 1.157 87 L CA 0.477 55.152 54.840 -0.276 0.000 0.928 87 L CB -0.718 41.054 42.059 -0.479 0.000 1.216 87 L HN 0.541 8.568 8.230 -0.337 0.000 0.481 88 Q N 5.246 125.008 119.800 -0.063 0.000 2.474 88 Q HA -0.294 4.034 4.340 -0.020 0.000 0.256 88 Q C 0.366 176.388 176.000 0.036 0.000 1.048 88 Q CA 1.218 57.029 55.803 0.013 0.000 0.922 88 Q CB 1.901 30.726 28.738 0.144 0.000 1.288 88 Q HN -0.263 8.006 8.270 -0.001 0.000 0.484 89 G N 1.544 110.382 108.800 0.065 0.000 2.293 89 G HA2 -0.153 3.877 3.960 0.116 0.000 0.282 89 G HA3 -0.153 3.938 3.960 0.218 0.000 0.282 89 G C -2.580 172.401 174.900 0.135 0.000 1.299 89 G CA -0.543 44.636 45.100 0.133 0.000 1.018 89 G HN 0.181 8.503 8.290 0.054 0.000 0.478 90 P HA 0.132 4.617 4.420 0.109 0.000 0.273 90 P C -1.153 176.291 177.300 0.240 0.000 1.250 90 P CA -0.773 62.429 63.100 0.170 0.000 0.793 90 P CB 0.808 32.589 31.700 0.135 0.000 1.011 91 R N 0.210 120.807 120.500 0.161 0.000 2.296 91 R HA 0.078 4.530 4.340 0.186 0.000 0.327 91 R C 0.538 176.949 176.300 0.186 0.000 1.137 91 R CA -0.775 55.424 56.100 0.163 0.000 1.020 91 R CB -0.355 29.995 30.300 0.083 0.000 1.110 91 R HN 0.165 8.502 8.270 0.111 0.000 0.499 92 G N 4.354 113.346 108.800 0.320 0.000 2.712 92 G HA2 -0.040 3.964 3.960 0.074 0.000 0.258 92 G HA3 -0.040 4.054 3.960 0.225 0.000 0.258 92 G C -1.421 173.551 174.900 0.121 0.000 1.241 92 G CA -0.097 45.114 45.100 0.185 0.000 0.923 92 G HN 0.118 8.739 8.290 0.552 0.000 0.548 93 S N -1.517 114.216 115.700 0.056 0.000 2.536 93 S HA 0.293 4.798 4.470 0.060 0.000 0.271 93 S C -1.397 173.216 174.600 0.022 0.000 1.134 93 S CA -1.421 56.804 58.200 0.041 0.000 0.897 93 S CB 1.841 65.054 63.200 0.023 0.000 1.094 93 S HN -0.108 8.211 8.310 0.014 0.000 0.473 94 P HA 0.111 4.541 4.420 0.017 0.000 0.282 94 P C -0.993 176.309 177.300 0.003 0.000 1.286 94 P CA -0.631 62.479 63.100 0.018 0.000 0.777 94 P CB 0.737 32.452 31.700 0.025 0.000 1.184 95 N N -0.396 118.304 118.700 0.000 0.000 2.479 95 N HA 0.060 4.796 4.740 -0.007 0.000 0.261 95 N C -0.335 175.174 175.510 -0.001 0.000 0.979 95 N CA -0.307 52.740 53.050 -0.005 0.000 0.930 95 N CB 1.243 39.724 38.487 -0.011 0.000 1.172 95 N HN -0.005 8.377 8.380 0.004 0.000 0.499 96 S N 2.502 118.202 115.700 -0.001 0.000 2.550 96 S HA -0.123 4.348 4.470 0.003 0.000 0.285 96 S C 0.194 174.794 174.600 0.000 0.000 1.326 96 S CA 1.455 59.656 58.200 0.001 0.000 1.037 96 S CB 0.652 63.852 63.200 -0.000 0.000 0.838 96 S HN 0.289 8.598 8.310 -0.002 0.000 0.519 97 G N 1.238 110.039 108.800 0.001 0.000 3.430 97 G HA2 0.028 3.988 3.960 -0.000 0.000 0.298 97 G HA3 0.028 3.989 3.960 0.002 0.000 0.298 97 G C -1.341 173.560 174.900 0.002 0.000 2.115 97 G CA -0.470 44.631 45.100 0.001 0.000 0.686 97 G HN 0.027 8.318 8.290 0.002 0.000 0.404 98 P HA -0.031 4.390 4.420 0.002 0.000 0.216 98 P C -0.662 176.639 177.300 0.001 0.000 1.153 98 P CA 0.204 63.305 63.100 0.001 0.000 0.844 98 P CB 0.581 32.281 31.700 0.000 0.000 0.787 99 S N -0.368 115.333 115.700 0.000 0.000 2.614 99 S HA 0.105 4.576 4.470 0.001 0.000 0.275 99 S C -0.522 174.078 174.600 0.000 0.000 1.161 99 S CA -0.594 57.606 58.200 0.000 0.000 0.969 99 S CB 1.541 64.741 63.200 0.000 0.000 1.059 99 S HN -0.687 7.623 8.310 -0.000 0.000 0.482 100 S N 4.798 120.498 115.700 0.001 0.000 2.572 100 S HA 0.054 4.524 4.470 -0.000 0.000 0.279 100 S C 0.705 175.305 174.600 -0.000 0.000 1.341 100 S CA 0.129 58.329 58.200 0.000 0.000 1.043 100 S CB 0.514 63.715 63.200 0.001 0.000 0.887 100 S HN 0.169 8.480 8.310 0.001 0.000 0.516 101 G N 0.000 108.799 108.800 -0.001 0.000 5.446 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 101 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 101 G HN 0.000 8.289 8.290 -0.001 0.000 0.925