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 1jwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASPLDQAIG LLIGIFHKYS GKEGDKHTLS KKELKELIQK ELTIGSKLQD DATA SEQUENCE AEIVKLMDDL DRNKDQEVNF QEYITFLGAL AMIYNEALKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 A N 2.795 125.619 122.820 0.007 0.000 1.874 2 A HA 0.076 4.401 4.320 0.008 0.000 0.214 2 A C 1.210 178.800 177.584 0.011 0.000 1.189 2 A CA 2.220 54.262 52.037 0.008 0.000 0.615 2 A CB -0.052 18.952 19.000 0.007 0.000 0.830 2 A HN 0.417 8.570 8.150 0.006 0.000 0.443 3 S N 0.097 115.803 115.700 0.010 0.000 2.380 3 S HA -0.263 4.335 4.470 0.014 -0.120 0.229 3 S C -0.682 173.928 174.600 0.016 0.000 1.043 3 S CA 4.080 62.288 58.200 0.013 0.000 1.038 3 S CB -2.549 60.658 63.200 0.011 0.000 0.872 3 S HN 0.326 8.641 8.310 0.009 0.000 0.456 4 P HA -0.166 4.265 4.420 0.018 0.000 0.215 4 P C 1.484 178.795 177.300 0.020 0.000 1.157 4 P CA 2.598 65.708 63.100 0.016 0.000 0.874 4 P CB -0.248 31.460 31.700 0.013 0.000 0.790 5 L N -2.779 118.455 121.223 0.018 0.000 2.044 5 L HA -0.259 4.094 4.340 0.022 0.000 0.205 5 L C 1.219 178.106 176.870 0.028 0.000 1.075 5 L CA 2.851 57.703 54.840 0.021 0.000 0.747 5 L CB -0.321 41.748 42.059 0.016 0.000 0.903 5 L HN -0.262 7.886 8.230 0.015 0.091 0.435 6 D N -0.675 119.740 120.400 0.024 0.000 2.116 6 D HA -0.438 4.219 4.640 0.028 0.000 0.193 6 D C 2.611 178.932 176.300 0.035 0.000 0.998 6 D CA 3.708 57.724 54.000 0.027 0.000 0.836 6 D CB -0.567 40.244 40.800 0.019 0.000 0.951 6 D HN 0.203 8.479 8.370 0.019 0.106 0.449 7 Q N -1.614 118.206 119.800 0.034 0.000 2.124 7 Q HA -0.320 4.046 4.340 0.043 0.000 0.202 7 Q C 2.107 178.139 176.000 0.054 0.000 0.977 7 Q CA 3.117 58.945 55.803 0.042 0.000 0.850 7 Q CB -0.509 28.250 28.738 0.035 0.000 0.901 7 Q HN 0.303 8.590 8.270 0.028 0.000 0.429 8 A N 0.438 123.288 122.820 0.050 0.000 1.855 8 A HA -0.228 4.129 4.320 0.061 0.000 0.215 8 A C 2.039 179.669 177.584 0.076 0.000 1.191 8 A CA 2.734 54.805 52.037 0.057 0.000 0.613 8 A CB -1.007 18.019 19.000 0.043 0.000 0.829 8 A HN -0.663 7.404 8.150 0.041 0.108 0.442 9 I N -5.004 115.610 120.570 0.073 0.000 2.163 9 I HA -0.497 3.740 4.170 0.110 0.000 0.243 9 I C 1.787 177.983 176.117 0.131 0.000 1.085 9 I CA 3.230 64.591 61.300 0.101 0.000 1.347 9 I CB -0.809 37.243 38.000 0.085 0.000 1.044 9 I HN 0.319 8.563 8.210 0.057 0.000 0.408 10 G N 0.354 109.212 108.800 0.097 0.000 2.556 10 G HA2 -0.449 3.563 3.960 0.087 0.000 0.220 10 G HA3 -0.449 3.627 3.960 0.073 -0.072 0.220 10 G C 1.270 176.251 174.900 0.135 0.000 1.156 10 G CA 2.352 47.510 45.100 0.097 0.000 0.766 10 G HN 0.385 8.611 8.290 0.074 0.108 0.583 11 L N 2.256 123.558 121.223 0.131 0.000 1.955 11 L HA -0.290 4.135 4.340 0.140 0.000 0.213 11 L C 2.001 179.005 176.870 0.223 0.000 1.072 11 L CA 2.866 57.796 54.840 0.151 0.000 0.755 11 L CB -0.805 41.326 42.059 0.119 0.000 0.888 11 L HN 0.118 8.214 8.230 0.107 0.198 0.432 12 L N -1.379 119.993 121.223 0.249 0.000 2.013 12 L HA -0.355 4.236 4.340 0.417 0.000 0.212 12 L C 3.360 180.557 176.870 0.545 0.000 1.073 12 L CA 3.884 58.957 54.840 0.388 0.000 0.753 12 L CB -0.661 41.576 42.059 0.296 0.000 0.890 12 L HN -0.625 7.720 8.230 0.192 0.000 0.432 13 I N -0.596 120.238 120.570 0.440 0.000 2.179 13 I HA -0.486 4.062 4.170 0.630 0.000 0.242 13 I C 1.876 178.265 176.117 0.454 0.000 1.088 13 I CA 4.012 65.581 61.300 0.448 0.000 1.357 13 I CB -0.568 37.555 38.000 0.204 0.000 1.051 13 I HN 0.502 8.902 8.210 0.328 0.006 0.409 14 G N -0.153 108.830 108.800 0.304 0.000 2.459 14 G HA2 -0.352 3.749 3.960 0.236 0.000 0.217 14 G HA3 -0.352 3.723 3.960 0.192 0.000 0.217 14 G C 1.280 176.348 174.900 0.281 0.000 1.183 14 G CA 2.270 47.520 45.100 0.251 0.000 0.776 14 G HN 0.299 8.629 8.290 0.253 0.112 0.552 15 I N 2.739 123.490 120.570 0.301 0.000 2.145 15 I HA -0.547 3.796 4.170 0.288 0.000 0.244 15 I C 1.731 178.024 176.117 0.293 0.000 1.075 15 I CA 3.892 65.378 61.300 0.310 0.000 1.332 15 I CB -0.040 38.154 38.000 0.323 0.000 1.033 15 I HN 0.269 8.659 8.210 0.301 0.000 0.410 16 F N 0.512 120.509 119.950 0.077 0.000 2.031 16 F HA -0.518 3.811 4.527 -0.329 0.000 0.295 16 F C 1.666 177.334 175.800 -0.219 0.000 1.133 16 F CA 4.613 62.467 58.000 -0.243 0.000 1.188 16 F CB 0.145 38.880 39.000 -0.442 0.000 0.974 16 F HN -0.044 8.548 8.300 0.488 0.000 0.473 17 H N -0.539 118.739 119.070 0.346 0.000 2.457 17 H HA -0.037 4.670 4.556 0.251 0.000 0.294 17 H C 2.810 178.180 175.328 0.071 0.000 1.064 17 H CA 3.284 59.462 56.048 0.216 0.000 1.330 17 H CB -0.161 29.708 29.762 0.179 0.000 1.395 17 H HN 0.304 8.847 8.280 0.438 0.000 0.541 18 K N 0.184 120.657 120.400 0.121 0.000 2.044 18 K HA -0.406 3.905 4.320 -0.014 0.000 0.210 18 K C 1.835 178.331 176.600 -0.173 0.000 1.049 18 K CA 3.428 59.712 56.287 -0.005 0.000 0.927 18 K CB -0.040 32.484 32.500 0.040 0.000 0.713 18 K HN 0.230 8.574 8.250 0.193 0.021 0.443 19 Y N -3.185 117.031 120.300 -0.140 0.000 2.231 19 Y HA -0.165 4.305 4.550 -0.134 0.000 0.294 19 Y C 2.574 178.318 175.900 -0.259 0.000 1.120 19 Y CA 2.897 60.876 58.100 -0.203 0.000 1.141 19 Y CB 0.856 39.165 38.460 -0.250 0.000 1.022 19 Y HN -0.570 7.668 8.280 0.114 0.110 0.523 20 S N 0.519 116.057 115.700 -0.270 0.000 2.370 20 S HA -0.371 4.138 4.470 -0.253 -0.191 0.226 20 S C 2.859 177.392 174.600 -0.111 0.000 1.033 20 S CA 2.968 61.015 58.200 -0.256 0.000 1.011 20 S CB -0.138 62.871 63.200 -0.318 0.000 0.852 20 S HN 0.509 8.479 8.310 -0.389 0.107 0.457 21 G N 1.548 110.308 108.800 -0.067 0.000 2.596 21 G HA2 -0.424 3.535 3.960 -0.012 0.000 0.223 21 G HA3 -0.424 3.556 3.960 -0.040 -0.044 0.223 21 G C 0.869 175.726 174.900 -0.072 0.000 1.120 21 G CA 1.883 46.957 45.100 -0.044 0.000 0.752 21 G HN 0.301 8.444 8.290 -0.055 0.114 0.596 22 K N 0.801 121.137 120.400 -0.107 0.000 2.063 22 K HA -0.249 4.012 4.320 -0.099 0.000 0.208 22 K C 1.766 178.327 176.600 -0.065 0.000 1.048 22 K CA 2.475 58.704 56.287 -0.098 0.000 0.928 22 K CB 0.070 32.502 32.500 -0.114 0.000 0.713 22 K HN -0.352 7.657 8.250 -0.133 0.161 0.442 23 E N -4.881 115.282 120.200 -0.061 0.000 2.190 23 E HA -0.049 4.277 4.350 -0.040 0.000 0.191 23 E C 0.481 177.057 176.600 -0.040 0.000 0.978 23 E CA 0.030 56.401 56.400 -0.047 0.000 0.839 23 E CB 1.185 30.856 29.700 -0.048 0.000 0.787 23 E HN -0.081 8.116 8.360 -0.074 0.118 0.473 24 G N -0.114 108.661 108.800 -0.041 0.000 2.321 24 G HA2 -0.117 3.826 3.960 -0.029 0.000 0.298 24 G HA3 -0.117 3.825 3.960 -0.031 0.000 0.298 24 G C -2.419 172.469 174.900 -0.020 0.000 1.385 24 G CA -0.478 44.604 45.100 -0.031 0.000 0.856 24 G HN -0.207 7.885 8.290 -0.050 0.168 0.584 25 D N 0.368 120.760 120.400 -0.014 0.000 2.597 25 D HA -0.104 4.579 4.640 0.072 0.000 0.228 25 D C -0.689 175.570 176.300 -0.068 0.000 1.120 25 D CA -0.042 53.963 54.000 0.008 0.000 1.083 25 D CB -1.884 38.917 40.800 0.001 0.000 1.116 25 D HN 0.129 8.487 8.370 -0.020 0.000 0.487 26 K N 1.558 121.933 120.400 -0.043 0.000 2.267 26 K HA 0.245 4.392 4.320 -0.287 0.000 0.246 26 K C -0.685 175.934 176.600 0.032 0.000 0.954 26 K CA -1.896 54.320 56.287 -0.119 0.000 0.824 26 K CB 2.881 35.364 32.500 -0.029 0.000 1.167 26 K HN 0.003 8.218 8.250 0.019 0.046 0.431 27 H N 1.871 121.111 119.070 0.284 0.000 2.704 27 H HA 0.336 5.187 4.556 0.493 0.000 0.315 27 H C -0.653 174.935 175.328 0.433 0.000 1.117 27 H CA -1.593 54.674 56.048 0.365 0.000 1.129 27 H CB -1.385 28.500 29.762 0.206 0.000 1.439 27 H HN 0.582 8.704 8.280 -0.264 0.000 0.528 28 T N 0.320 115.168 114.554 0.490 0.000 2.923 28 T HA 0.567 5.339 4.350 0.469 -0.141 0.311 28 T C -1.893 172.861 174.700 0.090 0.000 1.183 28 T CA -0.735 61.568 62.100 0.337 0.000 1.020 28 T CB 3.493 72.461 68.868 0.168 0.000 1.165 28 T HN -0.868 7.485 8.240 0.373 0.111 0.482 29 L N 5.427 126.621 121.223 -0.047 0.000 2.505 29 L HA 0.394 4.790 4.340 -0.281 -0.225 0.266 29 L C -2.478 174.300 176.870 -0.153 0.000 0.954 29 L CA -0.734 53.927 54.840 -0.298 0.000 0.852 29 L CB 4.683 46.221 42.059 -0.869 0.000 1.282 29 L HN 1.104 9.274 8.230 0.074 0.104 0.403 30 S N 5.194 120.823 115.700 -0.118 0.000 2.603 30 S HA 0.140 4.580 4.470 -0.051 0.000 0.268 30 S C 0.976 175.528 174.600 -0.080 0.000 1.317 30 S CA 0.407 58.564 58.200 -0.072 0.000 1.012 30 S CB 0.977 64.146 63.200 -0.051 0.000 0.926 30 S HN 0.613 9.291 8.310 -0.122 -0.441 0.539 31 K N 4.505 124.868 120.400 -0.061 0.000 2.002 31 K HA -0.406 3.864 4.320 -0.083 0.000 0.209 31 K C 2.002 178.561 176.600 -0.070 0.000 1.048 31 K CA 4.195 60.441 56.287 -0.068 0.000 0.930 31 K CB -0.431 32.036 32.500 -0.056 0.000 0.714 31 K HN -0.205 8.016 8.250 -0.047 0.000 0.438 32 K N 0.754 121.123 120.400 -0.051 0.000 2.147 32 K HA -0.361 3.932 4.320 -0.046 0.000 0.205 32 K C 2.008 178.581 176.600 -0.046 0.000 1.049 32 K CA 3.398 59.659 56.287 -0.043 0.000 0.936 32 K CB -0.933 31.552 32.500 -0.026 0.000 0.722 32 K HN 0.257 8.481 8.250 -0.044 0.000 0.446 33 E N -0.586 119.587 120.200 -0.045 0.000 2.077 33 E HA -0.269 4.103 4.350 0.038 0.000 0.193 33 E C 2.170 178.695 176.600 -0.124 0.000 0.989 33 E CA 2.894 59.281 56.400 -0.023 0.000 0.800 33 E CB -0.224 29.465 29.700 -0.019 0.000 0.746 33 E HN -0.360 7.875 8.360 -0.050 0.096 0.452 34 L N 0.212 121.335 121.223 -0.166 0.000 2.012 34 L HA -0.332 3.831 4.340 -0.296 0.000 0.210 34 L C 1.404 178.154 176.870 -0.201 0.000 1.073 34 L CA 3.435 58.148 54.840 -0.212 0.000 0.748 34 L CB -0.702 41.267 42.059 -0.149 0.000 0.891 34 L HN 0.481 8.447 8.230 -0.131 0.186 0.431 35 K N -0.752 119.568 120.400 -0.133 0.000 2.063 35 K HA -0.501 3.761 4.320 -0.097 0.000 0.208 35 K C 1.836 178.362 176.600 -0.124 0.000 1.048 35 K CA 4.084 60.309 56.287 -0.104 0.000 0.928 35 K CB -0.274 32.188 32.500 -0.064 0.000 0.713 35 K HN 0.125 8.247 8.250 -0.109 0.063 0.442 36 E N -0.592 119.536 120.200 -0.120 0.000 2.110 36 E HA -0.288 4.051 4.350 -0.019 0.000 0.193 36 E C 2.568 178.965 176.600 -0.339 0.000 0.988 36 E CA 2.825 59.181 56.400 -0.073 0.000 0.804 36 E CB -0.348 29.413 29.700 0.102 0.000 0.745 36 E HN -0.082 8.045 8.360 -0.094 0.177 0.458 37 L N 0.636 121.324 121.223 -0.892 0.000 1.970 37 L HA -0.393 2.633 4.340 -2.189 0.000 0.212 37 L C 1.281 177.877 176.870 -0.455 0.000 1.071 37 L CA 3.599 57.655 54.840 -1.306 0.000 0.751 37 L CB -0.028 41.367 42.059 -1.106 0.000 0.889 37 L HN 0.111 7.753 8.230 -0.656 0.194 0.432 38 I N -1.294 119.125 120.570 -0.252 0.000 2.127 38 I HA -0.674 3.465 4.170 -0.052 0.000 0.241 38 I C 2.418 178.502 176.117 -0.055 0.000 1.075 38 I CA 4.129 65.374 61.300 -0.092 0.000 1.334 38 I CB -0.352 37.619 38.000 -0.049 0.000 1.040 38 I HN 0.364 8.412 8.210 -0.271 0.000 0.405 39 Q N -2.288 117.479 119.800 -0.056 0.000 2.152 39 Q HA -0.377 3.962 4.340 -0.002 0.000 0.206 39 Q C 2.541 178.547 176.000 0.010 0.000 0.985 39 Q CA 2.950 58.745 55.803 -0.013 0.000 0.863 39 Q CB -0.782 27.953 28.738 -0.006 0.000 0.904 39 Q HN 0.348 8.567 8.270 -0.085 0.000 0.422 40 K N -0.484 119.927 120.400 0.018 0.000 2.029 40 K HA -0.244 4.115 4.320 0.064 0.000 0.205 40 K C 2.523 179.160 176.600 0.060 0.000 1.042 40 K CA 3.021 59.349 56.287 0.069 0.000 0.949 40 K CB 0.056 32.654 32.500 0.163 0.000 0.740 40 K HN -0.738 7.485 8.250 -0.027 0.011 0.442 41 E N -1.544 118.684 120.200 0.047 0.000 2.046 41 E HA -0.130 4.273 4.350 0.088 0.000 0.190 41 E C 2.045 178.679 176.600 0.056 0.000 0.982 41 E CA 1.993 58.433 56.400 0.067 0.000 0.800 41 E CB 0.398 30.141 29.700 0.072 0.000 0.756 41 E HN 0.194 8.551 8.360 -0.005 0.000 0.449 42 L N 1.178 122.426 121.223 0.042 0.000 2.598 42 L HA 0.196 4.569 4.340 0.055 0.000 0.241 42 L C -1.100 175.792 176.870 0.036 0.000 1.244 42 L CA -1.332 53.537 54.840 0.050 0.000 1.198 42 L CB -1.994 40.104 42.059 0.066 0.000 1.448 42 L HN -0.049 8.079 8.230 0.019 0.113 0.406 43 T N 4.655 119.229 114.554 0.033 0.000 4.216 43 T HA -0.175 4.367 4.350 0.026 -0.177 0.221 43 T C 0.027 174.741 174.700 0.022 0.000 0.939 43 T CA 1.103 63.219 62.100 0.027 0.000 1.218 43 T CB -1.272 67.613 68.868 0.028 0.000 1.266 43 T HN -0.298 7.918 8.240 0.037 0.046 0.917 44 I N 4.794 125.378 120.570 0.023 0.000 2.576 44 I HA -0.267 3.914 4.170 0.019 0.000 0.288 44 I C 0.338 176.464 176.117 0.016 0.000 1.126 44 I CA 0.777 62.090 61.300 0.021 0.000 1.362 44 I CB -1.271 36.744 38.000 0.026 0.000 1.419 44 I HN 0.105 8.279 8.210 0.025 0.050 0.533 45 G N 6.463 115.270 108.800 0.012 0.000 2.476 45 G HA2 -0.272 3.695 3.960 0.011 0.000 0.218 45 G HA3 -0.272 3.693 3.960 0.008 0.000 0.218 45 G C 0.881 175.788 174.900 0.010 0.000 1.164 45 G CA 1.357 46.463 45.100 0.010 0.000 0.768 45 G HN 0.006 8.303 8.290 0.010 0.000 0.560 46 S N 3.358 119.065 115.700 0.011 0.000 4.053 46 S HA -0.019 4.456 4.470 0.009 0.000 0.184 46 S C 0.494 175.102 174.600 0.013 0.000 1.324 46 S CA -0.615 57.592 58.200 0.011 0.000 0.956 46 S CB -1.258 61.949 63.200 0.011 0.000 1.503 46 S HN -0.082 8.234 8.310 0.010 0.000 0.440 47 K N 2.539 122.946 120.400 0.012 0.000 2.360 47 K HA -0.292 4.036 4.320 0.013 0.000 0.201 47 K C 1.580 178.187 176.600 0.011 0.000 1.046 47 K CA 1.619 57.913 56.287 0.011 0.000 0.940 47 K CB -0.435 32.071 32.500 0.010 0.000 0.748 47 K HN 0.218 8.402 8.250 0.011 0.072 0.465 48 L N -1.224 120.005 121.223 0.010 0.000 2.137 48 L HA -0.342 4.003 4.340 0.008 0.000 0.213 48 L C 2.014 178.891 176.870 0.012 0.000 1.085 48 L CA 2.481 57.327 54.840 0.010 0.000 0.760 48 L CB -0.762 41.302 42.059 0.009 0.000 0.893 48 L HN -0.264 7.916 8.230 0.010 0.056 0.434 49 Q N -2.979 116.831 119.800 0.015 0.000 2.541 49 Q HA -0.317 4.034 4.340 0.020 0.000 0.215 49 Q C 1.544 177.554 176.000 0.018 0.000 0.977 49 Q CA 1.478 57.293 55.803 0.020 0.000 0.934 49 Q CB -0.926 27.828 28.738 0.027 0.000 0.988 49 Q HN -0.004 8.136 8.270 0.016 0.139 0.521 50 D N 1.087 121.494 120.400 0.012 0.000 2.157 50 D HA -0.415 4.229 4.640 0.007 0.000 0.191 50 D C 0.960 177.264 176.300 0.006 0.000 1.004 50 D CA 3.805 57.810 54.000 0.007 0.000 0.854 50 D CB 0.114 40.916 40.800 0.004 0.000 0.936 50 D HN 0.181 8.363 8.370 0.011 0.195 0.446 51 A N -1.199 121.626 122.820 0.007 0.000 1.892 51 A HA -0.348 3.974 4.320 0.003 0.000 0.218 51 A C 2.273 179.863 177.584 0.010 0.000 1.188 51 A CA 3.204 55.245 52.037 0.006 0.000 0.631 51 A CB -0.804 18.201 19.000 0.008 0.000 0.822 51 A HN -0.213 7.934 8.150 0.008 0.007 0.447 52 E N -1.118 119.093 120.200 0.017 0.000 2.077 52 E HA -0.336 4.030 4.350 0.026 0.000 0.193 52 E C 2.568 179.184 176.600 0.026 0.000 0.989 52 E CA 2.787 59.203 56.400 0.027 0.000 0.800 52 E CB -0.204 29.518 29.700 0.037 0.000 0.746 52 E HN -0.340 7.894 8.360 0.018 0.136 0.452 53 I N -0.570 120.012 120.570 0.020 0.000 2.163 53 I HA -0.366 3.816 4.170 0.021 0.000 0.243 53 I C 2.299 178.409 176.117 -0.013 0.000 1.085 53 I CA 3.019 64.325 61.300 0.009 0.000 1.347 53 I CB -1.503 36.500 38.000 0.005 0.000 1.044 53 I HN 0.257 8.403 8.210 0.019 0.075 0.408 54 V N -2.840 117.065 119.914 -0.013 0.000 2.548 54 V HA -0.420 3.677 4.120 -0.038 0.000 0.249 54 V C 1.812 177.890 176.094 -0.028 0.000 1.055 54 V CA 3.656 65.941 62.300 -0.025 0.000 1.065 54 V CB -1.185 30.626 31.823 -0.019 0.000 0.681 54 V HN 0.515 8.702 8.190 -0.005 0.000 0.462 55 K N 1.273 121.666 120.400 -0.012 0.000 2.026 55 K HA -0.259 4.054 4.320 -0.013 0.000 0.208 55 K C 1.856 178.444 176.600 -0.020 0.000 1.048 55 K CA 2.508 58.790 56.287 -0.007 0.000 0.929 55 K CB -0.738 31.769 32.500 0.012 0.000 0.713 55 K HN -0.108 8.140 8.250 -0.002 0.000 0.439 56 L N -0.317 120.899 121.223 -0.011 0.000 2.042 56 L HA -0.350 3.998 4.340 0.013 0.000 0.210 56 L C 1.609 178.343 176.870 -0.225 0.000 1.076 56 L CA 3.464 58.275 54.840 -0.048 0.000 0.749 56 L CB -0.205 41.882 42.059 0.047 0.000 0.893 56 L HN 0.289 8.415 8.230 0.008 0.109 0.432 57 M N 0.002 119.511 119.600 -0.152 0.000 2.065 57 M HA -0.574 3.780 4.480 -0.210 0.000 0.259 57 M C 1.299 177.503 176.300 -0.160 0.000 1.069 57 M CA 4.308 59.510 55.300 -0.163 0.000 1.110 57 M CB -0.325 32.216 32.600 -0.098 0.000 1.328 57 M HN 0.469 8.525 8.290 -0.090 0.180 0.405 58 D N -0.124 120.213 120.400 -0.106 0.000 2.106 58 D HA -0.409 4.490 4.640 -0.068 -0.301 0.191 58 D C 2.066 178.306 176.300 -0.101 0.000 0.997 58 D CA 3.627 57.580 54.000 -0.079 0.000 0.834 58 D CB -0.225 40.548 40.800 -0.044 0.000 0.956 58 D HN 0.145 8.354 8.370 -0.083 0.111 0.448 59 D N -0.467 119.860 120.400 -0.121 0.000 2.123 59 D HA -0.283 4.340 4.640 -0.029 0.000 0.196 59 D C 2.870 179.026 176.300 -0.239 0.000 0.992 59 D CA 3.625 57.561 54.000 -0.107 0.000 0.833 59 D CB 0.110 40.923 40.800 0.021 0.000 0.954 59 D HN 0.057 8.257 8.370 -0.106 0.107 0.455 60 L N -0.575 120.345 121.223 -0.505 0.000 1.976 60 L HA -0.373 3.692 4.340 -0.459 0.000 0.209 60 L C 2.032 178.806 176.870 -0.160 0.000 1.071 60 L CA 3.507 58.075 54.840 -0.453 0.000 0.746 60 L CB 0.059 41.809 42.059 -0.516 0.000 0.890 60 L HN 0.156 7.983 8.230 -0.550 0.073 0.432 61 D N -2.663 117.660 120.400 -0.128 0.000 2.219 61 D HA -0.290 4.459 4.640 -0.035 -0.129 0.205 61 D C 2.135 178.415 176.300 -0.034 0.000 0.970 61 D CA 2.502 56.466 54.000 -0.060 0.000 0.851 61 D CB -0.741 40.025 40.800 -0.058 0.000 0.943 61 D HN 0.306 8.470 8.370 -0.165 0.106 0.488 62 R N 0.454 120.931 120.500 -0.040 0.000 2.185 62 R HA -0.430 3.902 4.340 -0.014 0.000 0.247 62 R C 1.251 177.552 176.300 0.001 0.000 1.159 62 R CA 2.727 58.817 56.100 -0.016 0.000 0.988 62 R CB -0.374 29.918 30.300 -0.014 0.000 0.871 62 R HN 0.346 8.452 8.270 -0.066 0.125 0.458 63 N N -2.060 116.645 118.700 0.008 0.000 2.133 63 N HA -0.224 4.531 4.740 0.025 0.000 0.193 63 N C 0.910 176.433 175.510 0.022 0.000 1.012 63 N CA 2.108 55.172 53.050 0.023 0.000 0.871 63 N CB 0.156 38.665 38.487 0.036 0.000 1.011 63 N HN -0.575 7.773 8.380 -0.002 0.031 0.435 64 K N -5.443 114.967 120.400 0.017 0.000 2.684 64 K HA 0.320 4.649 4.320 0.014 0.000 0.189 64 K C -0.993 175.612 176.600 0.007 0.000 1.154 64 K CA -0.627 55.670 56.287 0.016 0.000 1.109 64 K CB 1.192 33.707 32.500 0.024 0.000 0.826 64 K HN -0.226 7.912 8.250 0.012 0.118 0.501 65 D N -2.856 117.544 120.400 -0.000 0.000 3.324 65 D HA -0.522 4.283 4.640 -0.014 -0.174 0.183 65 D C 0.922 177.215 176.300 -0.011 0.000 1.646 65 D CA 3.291 57.286 54.000 -0.008 0.000 2.139 65 D CB -1.892 38.905 40.800 -0.005 0.000 1.346 65 D HN 0.773 8.940 8.370 -0.001 0.202 0.405 66 Q N -0.291 119.506 119.800 -0.005 0.000 2.020 66 Q HA -0.194 4.139 4.340 -0.011 0.000 0.198 66 Q C 0.414 176.407 176.000 -0.012 0.000 0.974 66 Q CA 2.270 58.068 55.803 -0.008 0.000 0.829 66 Q CB 0.810 29.548 28.738 -0.001 0.000 0.894 66 Q HN 0.258 8.429 8.270 0.001 0.099 0.433 67 E N -5.190 115.008 120.200 -0.002 0.000 2.393 67 E HA 0.314 4.652 4.350 -0.020 0.000 0.273 67 E C -1.750 174.862 176.600 0.020 0.000 0.918 67 E CA -1.742 54.658 56.400 -0.000 0.000 0.773 67 E CB 4.220 33.927 29.700 0.012 0.000 1.275 67 E HN -0.286 8.078 8.360 0.007 0.000 0.451 68 V N 0.188 120.117 119.914 0.026 0.000 2.649 68 V HA -0.081 4.079 4.120 0.067 0.000 0.292 68 V C -1.020 175.189 176.094 0.192 0.000 1.055 68 V CA 0.044 62.397 62.300 0.089 0.000 1.023 68 V CB 1.001 32.877 31.823 0.088 0.000 0.992 68 V HN 0.671 8.760 8.190 -0.005 0.098 0.480 69 N N 4.009 122.835 118.700 0.210 0.000 2.361 69 N HA 0.269 5.316 4.740 0.343 -0.102 0.302 69 N C 0.703 176.336 175.510 0.204 0.000 1.074 69 N CA -0.719 52.481 53.050 0.250 0.000 0.850 69 N CB 3.262 41.844 38.487 0.158 0.000 1.228 69 N HN -0.049 8.429 8.380 0.163 0.000 0.491 70 F N 6.103 126.047 119.950 -0.009 0.000 2.043 70 F HA -0.557 3.273 4.527 -1.162 0.000 0.297 70 F C 1.065 176.806 175.800 -0.098 0.000 1.118 70 F CA 4.941 62.648 58.000 -0.488 0.000 1.202 70 F CB 0.265 38.921 39.000 -0.574 0.000 0.965 70 F HN 0.784 9.195 8.300 0.362 0.106 0.482 71 Q N -1.796 117.765 119.800 -0.398 0.000 2.112 71 Q HA -0.410 3.581 4.340 -0.581 0.000 0.206 71 Q C 2.106 177.977 176.000 -0.216 0.000 0.987 71 Q CA 3.409 59.003 55.803 -0.348 0.000 0.858 71 Q CB -0.957 27.727 28.738 -0.091 0.000 0.905 71 Q HN 0.567 8.811 8.270 -0.043 0.000 0.420 72 E N -0.920 119.240 120.200 -0.067 0.000 2.106 72 E HA -0.293 4.063 4.350 0.009 0.000 0.192 72 E C 2.184 178.841 176.600 0.096 0.000 0.984 72 E CA 2.316 58.731 56.400 0.025 0.000 0.806 72 E CB -0.641 29.099 29.700 0.066 0.000 0.750 72 E HN -0.399 7.828 8.360 -0.034 0.112 0.458 73 Y N 2.226 122.494 120.300 -0.054 0.000 2.081 73 Y HA -0.460 4.165 4.550 0.125 0.000 0.280 73 Y C 1.833 177.707 175.900 -0.043 0.000 1.163 73 Y CA 3.646 61.759 58.100 0.021 0.000 1.135 73 Y CB -0.046 38.487 38.460 0.122 0.000 0.970 73 Y HN 0.154 8.341 8.280 0.148 0.182 0.498 74 I N -1.963 118.432 120.570 -0.291 0.000 2.127 74 I HA -0.563 3.295 4.170 -0.520 0.000 0.241 74 I C 2.353 178.326 176.117 -0.241 0.000 1.075 74 I CA 3.424 64.493 61.300 -0.386 0.000 1.334 74 I CB -1.483 36.273 38.000 -0.407 0.000 1.040 74 I HN 0.246 8.271 8.210 -0.309 0.000 0.405 75 T N 2.443 116.903 114.554 -0.157 0.000 2.699 75 T HA -0.434 3.841 4.350 -0.126 0.000 0.268 75 T C 2.252 176.885 174.700 -0.112 0.000 1.036 75 T CA 4.877 66.912 62.100 -0.107 0.000 1.147 75 T CB -0.300 68.534 68.868 -0.057 0.000 0.862 75 T HN 0.161 8.302 8.240 -0.165 0.000 0.446 76 F N 2.995 122.857 119.950 -0.147 0.000 2.113 76 F HA -0.301 4.158 4.527 -0.112 0.000 0.297 76 F C 1.194 176.880 175.800 -0.190 0.000 1.103 76 F CA 3.772 61.692 58.000 -0.134 0.000 1.248 76 F CB 0.018 38.968 39.000 -0.082 0.000 0.999 76 F HN 0.232 8.484 8.300 0.105 0.111 0.475 77 L N -1.926 119.155 121.223 -0.237 0.000 2.127 77 L HA -0.521 3.624 4.340 -0.325 0.000 0.211 77 L C 2.264 178.930 176.870 -0.340 0.000 1.089 77 L CA 2.957 57.606 54.840 -0.318 0.000 0.757 77 L CB -0.833 41.021 42.059 -0.342 0.000 0.899 77 L HN 0.578 8.541 8.230 -0.156 0.174 0.434 78 G N -1.652 106.975 108.800 -0.288 0.000 2.446 78 G HA2 -0.457 3.386 3.960 -0.196 0.000 0.217 78 G HA3 -0.457 3.423 3.960 -0.198 -0.038 0.217 78 G C 0.509 175.222 174.900 -0.311 0.000 1.168 78 G CA 2.253 47.208 45.100 -0.242 0.000 0.771 78 G HN 0.374 8.421 8.290 -0.259 0.088 0.551 79 A N 2.390 124.957 122.820 -0.421 0.000 1.883 79 A HA -0.238 3.884 4.320 -0.329 0.000 0.217 79 A C 1.894 179.131 177.584 -0.579 0.000 1.186 79 A CA 2.835 54.583 52.037 -0.482 0.000 0.624 79 A CB -0.738 17.911 19.000 -0.585 0.000 0.822 79 A HN -0.220 7.586 8.150 -0.434 0.083 0.444 80 L N -1.093 119.661 121.223 -0.782 0.000 2.012 80 L HA -0.424 3.421 4.340 -0.825 0.000 0.210 80 L C 1.393 177.735 176.870 -0.879 0.000 1.073 80 L CA 3.338 57.673 54.840 -0.842 0.000 0.748 80 L CB -0.269 41.361 42.059 -0.714 0.000 0.891 80 L HN 0.290 7.797 8.230 -0.918 0.172 0.431 81 A N -1.217 121.307 122.820 -0.493 0.000 1.883 81 A HA -0.363 3.928 4.320 -0.048 0.000 0.217 81 A C 1.520 179.008 177.584 -0.160 0.000 1.186 81 A CA 3.086 54.996 52.037 -0.211 0.000 0.624 81 A CB -0.574 18.360 19.000 -0.110 0.000 0.822 81 A HN 0.119 7.903 8.150 -0.427 0.110 0.444 82 M N -1.364 118.115 119.600 -0.202 0.000 2.080 82 M HA -0.335 4.093 4.480 -0.087 0.000 0.260 82 M C 2.275 178.499 176.300 -0.126 0.000 1.068 82 M CA 2.260 57.476 55.300 -0.141 0.000 1.109 82 M CB 0.048 32.557 32.600 -0.152 0.000 1.342 82 M HN -0.258 7.709 8.290 -0.254 0.171 0.405 83 I N -0.904 119.536 120.570 -0.217 0.000 2.208 83 I HA -0.458 3.656 4.170 -0.094 0.000 0.245 83 I C 2.511 178.630 176.117 0.004 0.000 1.097 83 I CA 3.667 64.873 61.300 -0.157 0.000 1.363 83 I CB -0.008 37.836 38.000 -0.260 0.000 1.051 83 I HN 0.291 8.197 8.210 -0.328 0.107 0.413 84 Y N -0.937 119.324 120.300 -0.065 0.000 2.687 84 Y HA -0.116 4.412 4.550 -0.037 0.000 0.367 84 Y C -0.043 175.831 175.900 -0.043 0.000 1.119 84 Y CA -2.514 55.557 58.100 -0.048 0.000 1.459 84 Y CB -3.546 34.886 38.460 -0.047 0.000 1.399 84 Y HN 0.289 8.213 8.280 -0.301 0.175 0.481 85 N N 0.125 118.878 118.700 0.088 0.000 2.139 85 N HA -0.559 4.193 4.740 0.019 0.000 0.199 85 N C 1.338 176.869 175.510 0.035 0.000 1.003 85 N CA 4.128 57.200 53.050 0.037 0.000 0.892 85 N CB -0.594 37.902 38.487 0.015 0.000 1.039 85 N HN 0.132 8.407 8.380 0.064 0.143 0.461 86 E N 0.994 121.217 120.200 0.039 0.000 2.108 86 E HA -0.467 3.889 4.350 0.010 0.000 0.203 86 E C 1.608 178.216 176.600 0.013 0.000 1.022 86 E CA 2.705 59.115 56.400 0.017 0.000 0.823 86 E CB -0.238 29.466 29.700 0.005 0.000 0.744 86 E HN -0.103 8.270 8.360 0.054 0.020 0.456 87 A N -2.464 120.371 122.820 0.025 0.000 1.940 87 A HA -0.212 4.237 4.320 0.002 -0.128 0.219 87 A C 1.129 178.722 177.584 0.016 0.000 1.176 87 A CA 2.538 54.587 52.037 0.019 0.000 0.631 87 A CB -0.264 18.762 19.000 0.044 0.000 0.814 87 A HN 0.097 8.170 8.150 0.051 0.107 0.446 88 L N -3.717 117.517 121.223 0.019 0.000 2.109 88 L HA -0.223 4.119 4.340 0.004 0.000 0.207 88 L C 2.064 178.935 176.870 0.002 0.000 1.086 88 L CA 2.196 57.040 54.840 0.006 0.000 0.760 88 L CB -0.122 41.938 42.059 0.000 0.000 0.910 88 L HN -0.579 7.525 8.230 0.029 0.144 0.437 89 K N -2.382 118.019 120.400 0.003 0.000 2.057 89 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 89 K C 0.650 177.249 176.600 -0.001 0.000 1.049 89 K CA 1.501 57.788 56.287 -0.000 0.000 0.931 89 K CB 0.554 33.054 32.500 0.001 0.000 0.714 89 K HN 0.093 8.272 8.250 0.007 0.076 0.440 90 G N 0.000 108.800 108.800 -0.001 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 90 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 90 G HN 0.000 8.185 8.290 0.001 0.106 0.925