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 2jv3_1_A DATA FIRST_RESID 29 DATA SEQUENCE MECADVPLLT PSSKEMMSQA LKATFSGFTK EQQRLGIPKD PRQWTETHVR DATA SEQUENCE DWVMWAVNEF SLKGVDFQKF CMSGAALCAL GKECFLELAP DFVGDILWEH DATA SEQUENCE LEILQKEDVK 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 29 M HA 0.000 4.485 4.480 0.009 0.000 0.227 29 M C 0.000 176.305 176.300 0.008 0.000 1.140 29 M CA 0.000 55.305 55.300 0.008 0.000 0.988 29 M CB 0.000 32.605 32.600 0.009 0.000 1.302 30 E N 5.169 125.374 120.200 0.008 0.000 2.180 30 E HA 0.102 4.456 4.350 0.006 0.000 0.283 30 E C -0.732 175.872 176.600 0.008 0.000 1.061 30 E CA -0.448 55.956 56.400 0.007 0.000 0.861 30 E CB 0.223 29.927 29.700 0.007 0.000 1.056 30 E HN 0.205 8.570 8.360 0.008 0.000 0.407 31 C N 3.230 122.535 119.300 0.007 0.000 2.791 31 C HA -0.088 4.377 4.460 0.009 0.000 0.288 31 C C 0.901 175.895 174.990 0.007 0.000 1.271 31 C CA 0.901 59.924 59.018 0.008 0.000 1.726 31 C CB 0.663 28.407 27.740 0.008 0.000 2.145 31 C HN 0.682 8.916 8.230 0.007 0.000 0.572 32 A N 1.042 123.866 122.820 0.006 0.000 1.834 32 A HA -0.180 4.143 4.320 0.005 0.000 0.216 32 A C -0.623 176.964 177.584 0.005 0.000 1.203 32 A CA 1.890 53.930 52.037 0.005 0.000 0.621 32 A CB 0.031 19.034 19.000 0.004 0.000 0.841 32 A HN -0.019 8.134 8.150 0.006 0.000 0.446 33 D N -2.354 118.049 120.400 0.005 0.000 2.375 33 D HA 0.098 4.741 4.640 0.005 0.000 0.259 33 D C -1.602 174.702 176.300 0.006 0.000 1.235 33 D CA -0.463 53.539 54.000 0.005 0.000 0.924 33 D CB 0.412 41.214 40.800 0.003 0.000 1.143 33 D HN -0.153 8.220 8.370 0.005 0.000 0.529 34 V N 5.175 125.094 119.914 0.008 0.000 2.458 34 V HA -0.006 4.244 4.120 0.010 -0.124 0.287 34 V C -2.149 173.951 176.094 0.011 0.000 1.009 34 V CA -1.829 60.477 62.300 0.010 0.000 1.091 34 V CB 0.667 32.498 31.823 0.013 0.000 0.960 34 V HN 0.210 8.405 8.190 0.009 0.000 0.476 35 P HA 0.166 4.591 4.420 0.009 0.000 0.275 35 P C -0.838 176.470 177.300 0.013 0.000 1.227 35 P CA -0.364 62.742 63.100 0.010 0.000 0.781 35 P CB 0.834 32.539 31.700 0.008 0.000 0.906 36 L N 0.657 121.889 121.223 0.015 0.000 3.468 36 L HA 0.396 4.748 4.340 0.020 0.000 0.181 36 L C -0.442 176.438 176.870 0.017 0.000 1.344 36 L CA -0.192 54.660 54.840 0.019 0.000 1.236 36 L CB 1.093 43.168 42.059 0.025 0.000 1.635 36 L HN -0.111 8.126 8.230 0.013 0.000 0.759 37 L N -4.168 117.065 121.223 0.016 0.000 2.170 37 L HA 0.337 4.683 4.340 0.009 0.000 0.247 37 L C -1.301 175.571 176.870 0.004 0.000 1.078 37 L CA -1.593 53.253 54.840 0.010 0.000 0.936 37 L CB 1.946 44.013 42.059 0.013 0.000 1.528 37 L HN -0.059 8.518 8.230 0.019 -0.335 0.455 38 T N -1.903 112.648 114.554 -0.004 0.000 2.751 38 T HA 0.158 4.503 4.350 -0.007 0.000 0.290 38 T C -1.379 173.311 174.700 -0.017 0.000 0.919 38 T CA -2.151 59.942 62.100 -0.011 0.000 1.136 38 T CB -0.153 68.704 68.868 -0.017 0.000 0.875 38 T HN -0.111 8.126 8.240 -0.004 0.000 0.532 39 P HA 0.152 4.570 4.420 -0.003 0.000 0.230 39 P C -1.420 175.866 177.300 -0.022 0.000 1.791 39 P CA -0.146 62.949 63.100 -0.008 0.000 1.020 39 P CB -1.493 30.209 31.700 0.002 0.000 1.977 40 S N 1.235 116.906 115.700 -0.049 0.000 3.066 40 S HA 0.037 4.479 4.470 -0.047 0.000 0.235 40 S C 1.038 175.555 174.600 -0.137 0.000 0.995 40 S CA 0.805 58.963 58.200 -0.070 0.000 0.835 40 S CB 1.312 64.473 63.200 -0.066 0.000 0.814 40 S HN 0.328 8.539 8.310 -0.056 0.066 0.594 41 S N 3.561 119.130 115.700 -0.217 0.000 2.357 41 S HA 0.017 4.191 4.470 -0.492 0.000 0.209 41 S C 0.850 175.026 174.600 -0.707 0.000 1.023 41 S CA 2.249 60.167 58.200 -0.470 0.000 0.933 41 S CB 0.391 63.342 63.200 -0.416 0.000 0.897 41 S HN 0.178 8.388 8.310 -0.166 0.000 0.529 42 K N 1.442 121.606 120.400 -0.394 0.000 2.262 42 K HA 0.016 4.192 4.320 -0.239 0.000 0.200 42 K C 1.484 178.135 176.600 0.086 0.000 1.049 42 K CA 1.690 57.891 56.287 -0.143 0.000 0.979 42 K CB 0.136 32.643 32.500 0.012 0.000 0.773 42 K HN 0.140 8.239 8.250 -0.252 0.000 0.474 43 E N 0.210 120.426 120.200 0.027 0.000 2.219 43 E HA -0.304 4.091 4.350 0.074 0.000 0.198 43 E C 1.868 178.544 176.600 0.127 0.000 0.998 43 E CA 2.859 59.299 56.400 0.067 0.000 0.818 43 E CB -0.856 28.861 29.700 0.028 0.000 0.741 43 E HN 0.200 8.537 8.360 -0.039 0.000 0.477 44 M N -2.082 117.630 119.600 0.187 0.000 2.082 44 M HA -0.395 4.197 4.480 0.187 0.000 0.258 44 M C 2.151 178.703 176.300 0.421 0.000 1.071 44 M CA 3.493 58.981 55.300 0.313 0.000 1.103 44 M CB -0.577 32.317 32.600 0.490 0.000 1.307 44 M HN -0.474 7.868 8.290 0.126 0.023 0.409 45 M N -2.344 117.589 119.600 0.555 0.000 2.229 45 M HA -0.304 4.681 4.480 0.755 -0.052 0.264 45 M C 1.846 178.264 176.300 0.197 0.000 1.063 45 M CA 3.607 59.169 55.300 0.438 0.000 1.114 45 M CB -0.958 31.749 32.600 0.178 0.000 1.387 45 M HN -0.495 8.190 8.290 0.658 0.000 0.420 46 S N 1.014 116.821 115.700 0.178 0.000 2.359 46 S HA -0.474 4.062 4.470 0.110 0.000 0.222 46 S C 1.974 176.604 174.600 0.051 0.000 1.038 46 S CA 3.539 61.803 58.200 0.106 0.000 1.051 46 S CB 0.072 63.330 63.200 0.096 0.000 0.944 46 S HN -0.162 8.208 8.310 0.222 0.074 0.433 47 Q N -1.693 118.134 119.800 0.046 0.000 2.062 47 Q HA -0.069 4.268 4.340 -0.004 0.000 0.196 47 Q C 2.595 178.564 176.000 -0.052 0.000 0.967 47 Q CA 2.021 57.824 55.803 0.000 0.000 0.832 47 Q CB 0.321 29.061 28.738 0.002 0.000 0.899 47 Q HN -0.339 7.976 8.270 0.075 0.000 0.442 48 A N -0.277 122.511 122.820 -0.052 0.000 1.854 48 A HA -0.150 4.055 4.320 -0.192 0.000 0.214 48 A C 1.837 179.266 177.584 -0.259 0.000 1.192 48 A CA 2.647 54.576 52.037 -0.181 0.000 0.611 48 A CB -0.543 18.258 19.000 -0.331 0.000 0.832 48 A HN 0.661 8.719 8.150 0.029 0.109 0.442 49 L N -1.608 119.495 121.223 -0.201 0.000 1.988 49 L HA -0.393 3.625 4.340 -0.537 0.000 0.207 49 L C 2.286 178.355 176.870 -1.335 0.000 1.071 49 L CA 2.861 57.339 54.840 -0.604 0.000 0.744 49 L CB -0.066 41.808 42.059 -0.308 0.000 0.893 49 L HN -0.104 7.986 8.230 0.009 0.146 0.433 50 K N -4.460 115.498 120.400 -0.737 0.000 2.152 50 K HA -0.320 3.774 4.320 -0.378 0.000 0.206 50 K C 1.684 178.159 176.600 -0.208 0.000 1.048 50 K CA 1.829 57.889 56.287 -0.378 0.000 0.933 50 K CB -0.944 31.565 32.500 0.016 0.000 0.721 50 K HN -0.362 7.678 8.250 -0.350 0.000 0.447 51 A N -2.396 120.297 122.820 -0.211 0.000 1.898 51 A HA 0.061 4.367 4.320 -0.022 0.000 0.214 51 A C 1.721 179.263 177.584 -0.070 0.000 1.183 51 A CA 2.505 54.487 52.037 -0.091 0.000 0.622 51 A CB 0.101 19.057 19.000 -0.074 0.000 0.824 51 A HN -0.563 7.419 8.150 -0.245 0.021 0.444 52 T N 0.015 114.470 114.554 -0.165 0.000 3.055 52 T HA -0.157 4.232 4.350 0.064 0.000 0.265 52 T C 1.955 176.856 174.700 0.335 0.000 1.111 52 T CA 2.469 64.580 62.100 0.018 0.000 1.118 52 T CB -0.689 68.103 68.868 -0.128 0.000 0.909 52 T HN -0.132 7.811 8.240 -0.327 0.101 0.501 53 F N 1.324 121.403 119.950 0.215 0.000 2.236 53 F HA -0.402 4.102 4.527 -0.038 0.000 0.302 53 F C 1.325 177.135 175.800 0.017 0.000 1.073 53 F CA 1.820 59.821 58.000 0.002 0.000 1.336 53 F CB -1.351 37.566 39.000 -0.138 0.000 1.040 53 F HN 0.069 8.191 8.300 -0.201 0.058 0.507 54 S N -1.466 114.394 115.700 0.267 0.000 2.442 54 S HA -0.373 4.188 4.470 0.151 0.000 0.236 54 S C 1.986 176.660 174.600 0.124 0.000 1.007 54 S CA 2.700 60.999 58.200 0.165 0.000 0.965 54 S CB -0.278 62.998 63.200 0.127 0.000 0.773 54 S HN -0.617 7.810 8.310 0.253 0.035 0.504 55 G N 1.418 110.357 108.800 0.232 0.000 2.511 55 G HA2 -0.339 3.747 3.960 0.209 0.000 0.216 55 G HA3 -0.339 4.004 3.960 0.638 0.000 0.216 55 G C 0.412 175.295 174.900 -0.028 0.000 1.218 55 G CA 2.115 47.380 45.100 0.275 0.000 0.788 55 G HN 0.410 8.747 8.290 0.357 0.168 0.560 56 F N 1.803 121.289 119.950 -0.773 0.000 2.163 56 F HA -0.077 4.065 4.527 -0.642 0.000 0.297 56 F C 1.133 176.727 175.800 -0.343 0.000 1.094 56 F CA 2.868 60.323 58.000 -0.909 0.000 1.290 56 F CB 0.504 38.529 39.000 -1.625 0.000 1.017 56 F HN -0.663 7.020 8.300 -1.028 0.000 0.483 57 T N 1.315 115.820 114.554 -0.082 0.000 2.929 57 T HA -0.326 4.277 4.350 -0.007 -0.257 0.271 57 T C 2.092 176.716 174.700 -0.127 0.000 1.085 57 T CA 4.097 66.187 62.100 -0.017 0.000 1.125 57 T CB -0.756 68.203 68.868 0.152 0.000 0.874 57 T HN -0.491 7.736 8.240 -0.020 0.000 0.494 58 K N 0.905 121.224 120.400 -0.134 0.000 2.044 58 K HA -0.198 4.077 4.320 -0.076 0.000 0.204 58 K C 1.635 178.128 176.600 -0.178 0.000 1.049 58 K CA 3.327 59.549 56.287 -0.108 0.000 0.945 58 K CB -0.007 32.464 32.500 -0.048 0.000 0.724 58 K HN -0.492 7.514 8.250 -0.131 0.165 0.440 59 E N -0.851 119.182 120.200 -0.278 0.000 2.371 59 E HA -0.173 4.059 4.350 -0.197 0.000 0.194 59 E C 1.775 178.104 176.600 -0.453 0.000 1.012 59 E CA 2.156 58.374 56.400 -0.303 0.000 0.860 59 E CB -0.499 29.047 29.700 -0.256 0.000 0.811 59 E HN -0.694 7.387 8.360 -0.320 0.088 0.502 60 Q N 0.797 120.186 119.800 -0.685 0.000 2.045 60 Q HA -0.447 3.381 4.340 -0.852 0.000 0.206 60 Q C 2.281 178.086 176.000 -0.324 0.000 0.991 60 Q CA 3.671 59.076 55.803 -0.663 0.000 0.851 60 Q CB -0.163 28.262 28.738 -0.523 0.000 0.911 60 Q HN 0.771 8.461 8.270 -0.737 0.138 0.418 61 Q N -3.545 116.120 119.800 -0.224 0.000 2.124 61 Q HA -0.295 3.976 4.340 -0.116 0.000 0.202 61 Q C 3.059 178.982 176.000 -0.128 0.000 0.977 61 Q CA 2.651 58.371 55.803 -0.138 0.000 0.850 61 Q CB -0.707 27.972 28.738 -0.099 0.000 0.901 61 Q HN -0.620 7.510 8.270 -0.233 0.000 0.429 62 R N 0.647 121.059 120.500 -0.147 0.000 2.081 62 R HA -0.180 4.110 4.340 -0.083 0.000 0.235 62 R C 1.763 177.997 176.300 -0.109 0.000 1.131 62 R CA 2.125 58.158 56.100 -0.112 0.000 0.960 62 R CB -0.212 30.021 30.300 -0.112 0.000 0.856 62 R HN -0.767 7.276 8.270 -0.181 0.118 0.436 63 L N -4.692 116.439 121.223 -0.154 0.000 2.622 63 L HA -0.004 4.288 4.340 -0.081 0.000 0.233 63 L C -0.351 176.453 176.870 -0.109 0.000 1.156 63 L CA -0.035 54.730 54.840 -0.125 0.000 0.866 63 L CB -0.032 41.929 42.059 -0.163 0.000 0.980 63 L HN 0.182 8.167 8.230 -0.214 0.117 0.448 64 G N -1.551 107.181 108.800 -0.114 0.000 2.179 64 G HA2 -0.350 3.627 3.960 -0.076 0.000 0.257 64 G HA3 -0.350 3.579 3.960 -0.051 0.000 0.257 64 G C 0.026 174.836 174.900 -0.151 0.000 1.010 64 G CA 0.840 45.886 45.100 -0.090 0.000 0.736 64 G HN -0.600 7.385 8.290 -0.119 0.233 0.513 65 I N 1.439 121.858 120.570 -0.252 0.000 2.337 65 I HA 0.133 3.887 4.170 -0.693 0.000 0.291 65 I C -1.997 174.049 176.117 -0.118 0.000 1.046 65 I CA -2.772 58.274 61.300 -0.422 0.000 1.324 65 I CB 0.657 38.333 38.000 -0.541 0.000 1.409 65 I HN 0.237 8.184 8.210 -0.233 0.123 0.494 66 P HA -0.031 4.401 4.420 0.020 0.000 0.261 66 P C 0.565 177.971 177.300 0.176 0.000 1.173 66 P CA -0.089 63.069 63.100 0.096 0.000 0.760 66 P CB 0.357 32.127 31.700 0.116 0.000 0.783 67 K N 0.353 120.768 120.400 0.024 0.000 2.063 67 K HA -0.332 4.018 4.320 0.048 0.000 0.208 67 K C 0.545 177.048 176.600 -0.163 0.000 1.048 67 K CA 2.734 59.011 56.287 -0.017 0.000 0.928 67 K CB -0.184 32.283 32.500 -0.055 0.000 0.713 67 K HN 0.378 8.622 8.250 -0.011 0.000 0.442 68 D N -2.230 118.001 120.400 -0.282 0.000 2.358 68 D HA 0.086 4.424 4.640 -0.502 0.000 0.244 68 D C -0.154 175.521 176.300 -1.042 0.000 1.163 68 D CA -1.619 52.076 54.000 -0.508 0.000 0.945 68 D CB 1.190 41.776 40.800 -0.356 0.000 1.152 68 D HN -0.278 7.976 8.370 -0.195 0.000 0.451 69 P HA 0.146 2.351 4.420 -3.693 0.000 0.226 69 P C 0.008 176.748 177.300 -0.935 0.000 1.160 69 P CA 1.376 63.358 63.100 -1.862 0.000 0.837 69 P CB 1.382 32.224 31.700 -1.429 0.000 0.860 70 R N -3.691 116.486 120.500 -0.538 0.000 2.369 70 R HA -0.095 4.307 4.340 -0.194 -0.179 0.200 70 R C -0.397 175.812 176.300 -0.153 0.000 1.046 70 R CA 0.850 56.797 56.100 -0.256 0.000 1.057 70 R CB -1.301 28.890 30.300 -0.182 0.000 0.888 70 R HN 0.130 8.073 8.270 -0.545 0.000 0.474 71 Q N -3.514 116.180 119.800 -0.176 0.000 2.086 71 Q HA 0.090 4.441 4.340 0.017 0.000 0.220 71 Q C -0.938 175.176 176.000 0.190 0.000 0.792 71 Q CA -1.084 54.716 55.803 -0.006 0.000 1.062 71 Q CB 0.239 28.965 28.738 -0.020 0.000 1.198 71 Q HN -0.484 7.439 8.270 -0.376 0.121 0.466 72 W N 1.434 122.767 121.300 0.055 0.000 2.183 72 W HA 0.193 5.036 4.660 0.304 0.000 0.348 72 W C 1.241 177.831 176.519 0.119 0.000 1.257 72 W CA -1.699 55.743 57.345 0.162 0.000 1.324 72 W CB 0.321 29.854 29.460 0.121 0.000 1.144 72 W HN 0.100 8.243 8.180 0.096 0.094 0.622 73 T N -1.219 113.505 114.554 0.283 0.000 2.862 73 T HA 0.207 4.608 4.350 0.085 0.000 0.276 73 T C 0.820 175.559 174.700 0.066 0.000 0.974 73 T CA -1.728 60.393 62.100 0.036 0.000 0.966 73 T CB 1.560 70.289 68.868 -0.233 0.000 1.072 73 T HN -0.101 8.324 8.240 0.309 0.000 0.538 74 E N 1.037 121.264 120.200 0.044 0.000 2.160 74 E HA -0.208 4.541 4.350 0.150 -0.309 0.195 74 E C 2.466 179.096 176.600 0.051 0.000 0.991 74 E CA 4.236 60.686 56.400 0.083 0.000 0.810 74 E CB -0.770 28.970 29.700 0.066 0.000 0.742 74 E HN 0.702 9.075 8.360 0.022 0.000 0.466 75 T N -1.197 113.321 114.554 -0.059 0.000 2.737 75 T HA -0.308 4.027 4.350 -0.025 0.000 0.265 75 T C 1.829 176.502 174.700 -0.044 0.000 1.038 75 T CA 3.662 65.713 62.100 -0.082 0.000 1.144 75 T CB -0.490 68.272 68.868 -0.177 0.000 0.866 75 T HN 0.131 8.276 8.240 -0.117 0.024 0.434 76 H N 3.169 122.165 119.070 -0.124 0.000 2.363 76 H HA -0.172 4.172 4.556 -0.352 0.000 0.301 76 H C 2.638 177.602 175.328 -0.607 0.000 1.074 76 H CA 2.489 58.267 56.048 -0.450 0.000 1.354 76 H CB 0.172 29.504 29.762 -0.717 0.000 1.397 76 H HN -0.720 7.325 8.280 -0.212 0.108 0.516 77 V N 0.074 119.991 119.914 0.006 0.000 2.261 77 V HA -0.586 3.813 4.120 0.465 0.000 0.246 77 V C 1.650 177.980 176.094 0.393 0.000 1.047 77 V CA 4.754 67.276 62.300 0.369 0.000 1.015 77 V CB -0.193 31.955 31.823 0.542 0.000 0.642 77 V HN 0.256 8.531 8.190 0.143 0.000 0.446 78 R N -1.477 119.179 120.500 0.259 0.000 2.120 78 R HA -0.403 4.102 4.340 0.275 0.000 0.234 78 R C 2.402 178.775 176.300 0.123 0.000 1.123 78 R CA 4.014 60.248 56.100 0.223 0.000 0.975 78 R CB -0.578 29.838 30.300 0.193 0.000 0.866 78 R HN -0.529 7.866 8.270 0.209 0.000 0.446 79 D N 0.084 120.525 120.400 0.070 0.000 2.092 79 D HA -0.291 4.416 4.640 0.111 0.000 0.193 79 D C 1.975 178.191 176.300 -0.139 0.000 0.994 79 D CA 3.925 57.967 54.000 0.070 0.000 0.828 79 D CB -0.211 40.702 40.800 0.188 0.000 0.963 79 D HN -0.074 8.318 8.370 0.057 0.013 0.450 80 W N 0.444 121.334 121.300 -0.684 0.000 2.436 80 W HA -0.205 3.297 4.660 -1.930 0.000 0.284 80 W C 1.567 177.954 176.519 -0.220 0.000 1.225 80 W CA 3.012 59.735 57.345 -1.037 0.000 1.271 80 W CB 0.312 29.203 29.460 -0.949 0.000 1.114 80 W HN -0.569 7.522 8.180 -0.148 0.000 0.559 81 V N 1.887 121.700 119.914 -0.168 0.000 2.237 81 V HA -0.602 3.025 4.120 -0.821 0.000 0.245 81 V C 1.823 177.691 176.094 -0.376 0.000 1.046 81 V CA 4.508 66.576 62.300 -0.386 0.000 1.007 81 V CB -0.160 31.621 31.823 -0.070 0.000 0.638 81 V HN 0.177 8.238 8.190 0.161 0.226 0.445 82 M N -3.375 116.139 119.600 -0.144 0.000 2.557 82 M HA -0.185 4.205 4.480 -0.150 0.000 0.259 82 M C 1.754 178.050 176.300 -0.006 0.000 1.086 82 M CA 3.249 58.526 55.300 -0.038 0.000 1.096 82 M CB -0.651 32.072 32.600 0.205 0.000 1.424 82 M HN 0.210 8.366 8.290 -0.039 0.110 0.488 83 W N 2.591 123.771 121.300 -0.200 0.000 2.380 83 W HA -0.442 4.217 4.660 -0.003 0.000 0.317 83 W C 0.691 177.171 176.519 -0.065 0.000 1.196 83 W CA 4.822 62.109 57.345 -0.098 0.000 1.307 83 W CB -0.018 29.369 29.460 -0.121 0.000 1.157 83 W HN -0.417 7.600 8.180 0.002 0.164 0.483 84 A N -2.215 120.589 122.820 -0.027 0.000 1.933 84 A HA -0.387 3.551 4.320 -0.636 0.000 0.218 84 A C 2.137 179.627 177.584 -0.157 0.000 1.175 84 A CA 3.009 54.927 52.037 -0.199 0.000 0.628 84 A CB -1.007 18.036 19.000 0.072 0.000 0.814 84 A HN -0.597 7.646 8.150 0.155 0.000 0.444 85 V N -1.091 118.711 119.914 -0.186 0.000 2.233 85 V HA -0.581 3.454 4.120 -0.142 0.000 0.247 85 V C 1.535 177.563 176.094 -0.109 0.000 1.050 85 V CA 4.868 67.073 62.300 -0.158 0.000 1.010 85 V CB -0.169 31.515 31.823 -0.233 0.000 0.637 85 V HN -0.522 7.535 8.190 -0.219 0.002 0.444 86 N N -1.709 116.910 118.700 -0.135 0.000 2.381 86 N HA -0.331 4.370 4.740 -0.065 0.000 0.182 86 N C 1.818 177.218 175.510 -0.183 0.000 1.025 86 N CA 2.659 55.643 53.050 -0.110 0.000 0.888 86 N CB -0.089 38.365 38.487 -0.055 0.000 0.965 86 N HN 0.359 8.451 8.380 -0.137 0.206 0.438 87 E N -0.360 119.645 120.200 -0.324 0.000 2.107 87 E HA -0.216 3.902 4.350 -0.386 0.000 0.191 87 E C 1.209 177.583 176.600 -0.377 0.000 0.982 87 E CA 2.021 58.155 56.400 -0.443 0.000 0.809 87 E CB -0.022 29.227 29.700 -0.753 0.000 0.756 87 E HN -0.444 7.546 8.360 -0.355 0.157 0.459 88 F N -2.929 116.861 119.950 -0.267 0.000 2.797 88 F HA -0.034 4.400 4.527 -0.155 0.000 0.302 88 F C -0.768 174.959 175.800 -0.121 0.000 1.130 88 F CA 0.983 58.874 58.000 -0.182 0.000 1.387 88 F CB 0.661 39.535 39.000 -0.209 0.000 1.107 88 F HN -0.668 7.536 8.300 -0.012 0.089 0.577 89 S N -4.216 111.493 115.700 0.015 0.000 3.749 89 S HA -0.335 4.124 4.470 -0.019 0.000 0.348 89 S C -0.019 174.593 174.600 0.021 0.000 1.045 89 S CA 0.944 59.148 58.200 0.005 0.000 1.051 89 S CB -1.804 61.398 63.200 0.003 0.000 0.898 89 S HN -0.454 7.693 8.310 -0.047 0.135 0.472 90 L N -3.977 117.247 121.223 0.002 0.000 2.627 90 L HA 0.002 4.335 4.340 -0.012 0.000 0.232 90 L C 1.016 177.839 176.870 -0.079 0.000 1.150 90 L CA -0.431 54.385 54.840 -0.040 0.000 0.917 90 L CB -0.754 41.245 42.059 -0.101 0.000 1.104 90 L HN 0.275 8.373 8.230 0.000 0.132 0.445 91 K N 1.153 121.521 120.400 -0.052 0.000 2.979 91 K HA -0.234 4.039 4.320 -0.079 0.000 0.250 91 K C 0.245 176.815 176.600 -0.051 0.000 1.038 91 K CA 1.102 57.362 56.287 -0.045 0.000 1.121 91 K CB -2.704 29.803 32.500 0.012 0.000 1.173 91 K HN 0.292 8.391 8.250 -0.029 0.133 0.271 92 G N -1.115 107.623 108.800 -0.104 0.000 4.658 92 G HA2 0.003 3.922 3.960 -0.069 0.000 0.279 92 G HA3 0.003 3.931 3.960 -0.053 0.000 0.279 92 G C -1.028 173.773 174.900 -0.165 0.000 0.997 92 G CA 0.020 45.063 45.100 -0.094 0.000 0.765 92 G HN 0.347 8.452 8.290 -0.130 0.107 0.442 93 V N 0.172 119.884 119.914 -0.337 0.000 2.637 93 V HA -0.179 3.847 4.120 -0.157 0.000 0.296 93 V C -0.806 174.972 176.094 -0.527 0.000 1.046 93 V CA 0.441 62.487 62.300 -0.424 0.000 1.066 93 V CB 1.455 32.828 31.823 -0.750 0.000 0.968 93 V HN -0.795 7.102 8.190 -0.384 0.062 0.483 94 D N 7.769 128.082 120.400 -0.146 0.000 2.374 94 D HA -0.026 4.546 4.640 -0.114 0.000 0.240 94 D C 0.450 176.783 176.300 0.054 0.000 1.229 94 D CA -0.060 53.902 54.000 -0.063 0.000 0.895 94 D CB 0.237 41.049 40.800 0.020 0.000 1.046 94 D HN 0.197 8.593 8.370 0.044 0.000 0.498 95 F N 4.663 124.699 119.950 0.143 0.000 2.408 95 F HA -0.339 4.298 4.527 0.183 0.000 0.300 95 F C 0.513 176.410 175.800 0.162 0.000 1.090 95 F CA 2.694 60.781 58.000 0.145 0.000 1.427 95 F CB -0.264 38.770 39.000 0.056 0.000 1.070 95 F HN -0.191 8.071 8.300 -0.064 0.000 0.549 96 Q N -3.774 116.182 119.800 0.260 0.000 2.187 96 Q HA -0.115 4.322 4.340 0.162 0.000 0.199 96 Q C 2.958 179.014 176.000 0.092 0.000 0.957 96 Q CA 1.764 57.661 55.803 0.156 0.000 0.857 96 Q CB -0.388 28.415 28.738 0.109 0.000 0.929 96 Q HN -0.005 8.427 8.270 0.232 -0.022 0.453 97 K N 0.399 120.835 120.400 0.061 0.000 2.296 97 K HA -0.148 4.122 4.320 -0.084 0.000 0.200 97 K C 0.842 177.326 176.600 -0.194 0.000 1.048 97 K CA 1.074 57.309 56.287 -0.087 0.000 0.966 97 K CB -0.278 32.129 32.500 -0.154 0.000 0.754 97 K HN -0.142 8.240 8.250 0.101 -0.071 0.466 98 F N -3.972 115.954 119.950 -0.040 0.000 2.692 98 F HA 0.090 4.553 4.527 -0.105 0.000 0.303 98 F C 0.060 175.904 175.800 0.073 0.000 1.114 98 F CA -0.416 57.572 58.000 -0.019 0.000 1.361 98 F CB 0.469 39.473 39.000 0.007 0.000 1.063 98 F HN -0.682 7.704 8.300 0.284 0.084 0.550 99 C N 3.049 122.456 119.300 0.177 0.000 2.612 99 C HA -0.121 4.453 4.460 0.189 0.000 0.403 99 C C -1.390 173.674 174.990 0.123 0.000 1.056 99 C CA 1.163 60.272 59.018 0.151 0.000 1.256 99 C CB -1.995 25.807 27.740 0.103 0.000 1.741 99 C HN -0.676 7.430 8.230 0.116 0.194 0.542 100 M N 4.900 124.609 119.600 0.181 0.000 2.311 100 M HA 0.169 4.721 4.480 0.120 0.000 0.325 100 M C -1.162 175.255 176.300 0.195 0.000 1.061 100 M CA -1.151 54.253 55.300 0.174 0.000 0.957 100 M CB 3.664 36.397 32.600 0.221 0.000 1.646 100 M HN 0.024 8.428 8.290 0.246 0.034 0.434 101 S N 3.803 119.593 115.700 0.150 0.000 2.592 101 S HA 0.020 4.560 4.470 0.176 0.036 0.271 101 S C 1.377 176.092 174.600 0.191 0.000 1.326 101 S CA 0.542 58.837 58.200 0.159 0.000 1.024 101 S CB 0.807 64.069 63.200 0.104 0.000 0.921 101 S HN 0.681 9.060 8.310 0.116 0.000 0.527 102 G N 2.868 111.814 108.800 0.243 0.000 2.469 102 G HA2 -0.394 3.662 3.960 0.236 0.000 0.220 102 G HA3 -0.394 3.960 3.960 0.162 -0.297 0.220 102 G C 0.183 175.104 174.900 0.035 0.000 1.136 102 G CA 2.445 47.650 45.100 0.175 0.000 0.759 102 G HN 1.162 9.457 8.290 0.285 0.166 0.562 103 A N 0.895 123.739 122.820 0.041 0.000 1.933 103 A HA -0.290 4.074 4.320 -0.020 -0.056 0.218 103 A C 1.684 179.294 177.584 0.043 0.000 1.175 103 A CA 2.679 54.726 52.037 0.016 0.000 0.628 103 A CB -0.820 18.192 19.000 0.020 0.000 0.814 103 A HN 0.293 8.476 8.150 0.068 0.007 0.444 104 A N -0.502 122.361 122.820 0.072 0.000 1.897 104 A HA -0.170 4.189 4.320 0.063 0.000 0.215 104 A C 1.781 179.440 177.584 0.125 0.000 1.181 104 A CA 2.512 54.598 52.037 0.083 0.000 0.620 104 A CB -0.772 18.276 19.000 0.081 0.000 0.821 104 A HN -0.359 7.736 8.150 0.082 0.104 0.443 105 L N -1.538 119.786 121.223 0.169 0.000 2.021 105 L HA -0.321 4.227 4.340 0.348 0.000 0.215 105 L C 1.384 178.406 176.870 0.254 0.000 1.074 105 L CA 2.998 57.996 54.840 0.263 0.000 0.760 105 L CB -0.472 41.732 42.059 0.242 0.000 0.889 105 L HN 0.430 8.589 8.230 0.168 0.172 0.433 106 C N -2.331 117.036 119.300 0.112 0.000 2.462 106 C HA -0.361 4.190 4.460 0.153 0.000 0.278 106 C C 2.053 177.137 174.990 0.155 0.000 1.253 106 C CA 3.053 62.135 59.018 0.107 0.000 1.713 106 C CB -0.636 27.095 27.740 -0.015 0.000 2.049 106 C HN 0.096 8.354 8.230 0.046 0.000 0.477 107 A N -0.043 122.836 122.820 0.098 0.000 1.986 107 A HA -0.276 4.080 4.320 0.059 0.000 0.220 107 A C 1.980 179.608 177.584 0.073 0.000 1.171 107 A CA 2.907 54.987 52.037 0.071 0.000 0.640 107 A CB -0.435 18.593 19.000 0.047 0.000 0.811 107 A HN 0.156 8.185 8.150 0.077 0.167 0.451 108 L N -7.284 114.002 121.223 0.106 0.000 2.079 108 L HA -0.279 4.073 4.340 0.020 0.000 0.210 108 L C 1.011 177.885 176.870 0.007 0.000 1.081 108 L CA 0.845 55.724 54.840 0.064 0.000 0.752 108 L CB -0.553 41.562 42.059 0.094 0.000 0.896 108 L HN -0.656 7.632 8.230 0.149 0.031 0.433 109 G N -3.239 105.574 108.800 0.023 0.000 2.819 109 G HA2 -0.422 3.448 3.960 -0.149 0.000 0.682 109 G HA3 -0.422 3.440 3.960 -0.163 0.000 0.682 109 G C -1.060 173.439 174.900 -0.669 0.000 1.481 109 G CA -0.471 44.492 45.100 -0.228 0.000 0.904 109 G HN -0.726 7.650 8.290 0.172 0.017 0.563 110 K N 0.907 120.536 120.400 -1.285 0.000 2.044 110 K HA -0.447 2.698 4.320 -1.958 0.000 0.210 110 K C 1.385 177.664 176.600 -0.535 0.000 1.049 110 K CA 3.097 58.545 56.287 -1.399 0.000 0.927 110 K CB -0.495 31.265 32.500 -1.234 0.000 0.713 110 K HN 0.373 7.948 8.250 -1.125 0.000 0.443 111 E N -1.941 118.055 120.200 -0.339 0.000 2.065 111 E HA -0.349 3.909 4.350 -0.154 0.000 0.201 111 E C 2.522 179.043 176.600 -0.132 0.000 1.016 111 E CA 3.003 59.295 56.400 -0.179 0.000 0.818 111 E CB -0.883 28.741 29.700 -0.128 0.000 0.749 111 E HN 0.632 8.782 8.360 -0.350 0.000 0.453 112 C N -0.870 118.355 119.300 -0.126 0.000 2.500 112 C HA -0.198 4.205 4.460 -0.095 0.000 0.279 112 C C 1.597 176.534 174.990 -0.088 0.000 1.288 112 C CA 1.421 60.381 59.018 -0.096 0.000 1.710 112 C CB -0.596 27.096 27.740 -0.080 0.000 2.052 112 C HN -0.720 7.405 8.230 -0.156 0.011 0.488 113 F N 1.363 121.208 119.950 -0.175 0.000 2.120 113 F HA -0.456 4.004 4.527 -0.112 0.000 0.300 113 F C 1.493 177.238 175.800 -0.092 0.000 1.095 113 F CA 4.048 61.988 58.000 -0.099 0.000 1.249 113 F CB 0.100 39.126 39.000 0.043 0.000 0.995 113 F HN -0.190 8.125 8.300 0.024 0.000 0.480 114 L N -5.590 115.728 121.223 0.158 0.000 2.313 114 L HA -0.253 4.239 4.340 0.253 0.000 0.214 114 L C 2.178 179.065 176.870 0.029 0.000 1.119 114 L CA 2.399 57.316 54.840 0.129 0.000 0.809 114 L CB -0.800 41.294 42.059 0.059 0.000 0.933 114 L HN -0.148 8.097 8.230 0.045 0.012 0.449 115 E N -2.454 117.724 120.200 -0.036 0.000 2.358 115 E HA -0.235 4.091 4.350 -0.039 0.000 0.195 115 E C 1.955 178.480 176.600 -0.125 0.000 1.010 115 E CA 2.060 58.421 56.400 -0.065 0.000 0.856 115 E CB -0.286 29.371 29.700 -0.073 0.000 0.795 115 E HN -0.620 7.618 8.360 -0.046 0.094 0.504 116 L N -2.397 118.696 121.223 -0.216 0.000 2.418 116 L HA -0.082 4.048 4.340 -0.351 0.000 0.218 116 L C -1.462 175.120 176.870 -0.480 0.000 1.125 116 L CA 0.832 55.409 54.840 -0.439 0.000 0.835 116 L CB 0.393 42.031 42.059 -0.701 0.000 0.953 116 L HN -0.883 7.109 8.230 -0.170 0.135 0.454 117 A N -3.276 119.429 122.820 -0.192 0.000 2.475 117 A HA 0.413 4.773 4.320 0.066 0.000 0.281 117 A C -3.030 174.591 177.584 0.060 0.000 1.263 117 A CA -2.222 49.849 52.037 0.057 0.000 0.776 117 A CB 0.705 19.925 19.000 0.368 0.000 1.347 117 A HN -0.732 7.325 8.150 -0.113 0.025 0.443 118 P HA -0.049 4.402 4.420 0.053 0.000 0.265 118 P C -0.379 176.984 177.300 0.104 0.000 1.187 118 P CA -0.006 63.138 63.100 0.073 0.000 0.766 118 P CB 0.533 32.275 31.700 0.070 0.000 0.820 119 D N 2.115 122.574 120.400 0.100 0.000 2.271 119 D HA -0.284 4.564 4.640 0.101 -0.148 0.207 119 D C 2.208 178.626 176.300 0.197 0.000 0.983 119 D CA 3.654 57.724 54.000 0.117 0.000 0.878 119 D CB -0.167 40.682 40.800 0.082 0.000 0.920 119 D HN 0.481 8.896 8.370 0.076 0.000 0.479 120 F N -0.366 119.587 119.950 0.005 0.000 2.317 120 F HA 0.029 4.547 4.527 -0.016 0.000 0.293 120 F C 0.445 176.219 175.800 -0.044 0.000 1.085 120 F CA 2.168 60.150 58.000 -0.030 0.000 1.390 120 F CB 0.353 39.312 39.000 -0.070 0.000 1.077 120 F HN -0.424 7.971 8.300 0.247 0.054 0.517 121 V N 0.450 120.309 119.914 -0.092 0.000 2.379 121 V HA -0.409 3.425 4.120 -0.478 0.000 0.245 121 V C 2.201 178.330 176.094 0.060 0.000 1.044 121 V CA 3.588 65.781 62.300 -0.179 0.000 1.036 121 V CB -0.827 30.963 31.823 -0.054 0.000 0.664 121 V HN -0.674 7.470 8.190 0.065 0.086 0.453 122 G N -1.209 107.729 108.800 0.229 0.000 2.440 122 G HA2 -0.416 4.063 3.960 0.866 0.000 0.218 122 G HA3 -0.416 3.797 3.960 0.421 0.000 0.218 122 G C 0.441 175.558 174.900 0.361 0.000 1.154 122 G CA 2.656 48.053 45.100 0.494 0.000 0.767 122 G HN 0.797 9.076 8.290 0.175 0.116 0.552 123 D N 1.533 122.056 120.400 0.206 0.000 2.194 123 D HA -0.098 4.751 4.640 0.350 0.000 0.204 123 D C 2.085 178.455 176.300 0.116 0.000 0.964 123 D CA 2.219 56.353 54.000 0.224 0.000 0.846 123 D CB 0.163 41.097 40.800 0.224 0.000 0.962 123 D HN -0.776 7.694 8.370 0.166 0.000 0.490 124 I N 1.186 121.682 120.570 -0.123 0.000 2.091 124 I HA -0.611 3.434 4.170 -0.208 0.000 0.239 124 I C 1.744 177.842 176.117 -0.032 0.000 1.061 124 I CA 4.763 65.904 61.300 -0.265 0.000 1.317 124 I CB 0.069 37.614 38.000 -0.758 0.000 1.031 124 I HN 0.453 8.410 8.210 -0.218 0.122 0.401 125 L N -1.590 119.599 121.223 -0.057 0.000 2.046 125 L HA -0.429 3.779 4.340 -0.220 0.000 0.208 125 L C 2.127 178.935 176.870 -0.103 0.000 1.077 125 L CA 3.290 58.045 54.840 -0.143 0.000 0.747 125 L CB -0.055 42.007 42.059 0.006 0.000 0.896 125 L HN 0.387 8.482 8.230 -0.044 0.110 0.432 126 W N -0.545 120.509 121.300 -0.410 0.000 2.363 126 W HA -0.468 3.815 4.660 -0.628 0.000 0.296 126 W C 1.465 177.934 176.519 -0.084 0.000 1.212 126 W CA 2.947 60.048 57.345 -0.408 0.000 1.260 126 W CB 0.142 29.415 29.460 -0.312 0.000 1.131 126 W HN 0.683 8.663 8.180 -0.009 0.195 0.530 127 E N -0.511 119.656 120.200 -0.054 0.000 2.023 127 E HA -0.495 3.744 4.350 -0.185 0.000 0.196 127 E C 2.076 178.555 176.600 -0.202 0.000 1.003 127 E CA 3.827 60.189 56.400 -0.064 0.000 0.809 127 E CB -0.710 29.136 29.700 0.244 0.000 0.755 127 E HN 0.577 8.877 8.360 0.121 0.132 0.449 128 H N 1.020 119.950 119.070 -0.232 0.000 2.422 128 H HA -0.278 3.475 4.556 -1.338 0.000 0.298 128 H C 2.560 177.858 175.328 -0.051 0.000 1.098 128 H CA 2.247 58.031 56.048 -0.441 0.000 1.315 128 H CB 0.563 30.401 29.762 0.127 0.000 1.382 128 H HN -0.613 7.799 8.280 0.219 0.000 0.523 129 L N 0.075 121.402 121.223 0.174 0.000 2.012 129 L HA -0.377 3.596 4.340 -0.610 0.000 0.210 129 L C 1.363 177.849 176.870 -0.640 0.000 1.073 129 L CA 3.247 57.894 54.840 -0.322 0.000 0.748 129 L CB -0.620 41.227 42.059 -0.354 0.000 0.891 129 L HN 0.637 8.839 8.230 0.291 0.203 0.431 130 E N -0.900 118.837 120.200 -0.771 0.000 2.106 130 E HA -0.327 3.754 4.350 -0.695 -0.148 0.192 130 E C 2.656 179.015 176.600 -0.401 0.000 0.984 130 E CA 3.016 59.013 56.400 -0.672 0.000 0.806 130 E CB 0.162 29.442 29.700 -0.701 0.000 0.750 130 E HN 0.061 7.726 8.360 -0.834 0.195 0.458 131 I N 0.464 120.820 120.570 -0.358 0.000 2.179 131 I HA -0.457 3.600 4.170 -0.189 0.000 0.242 131 I C 1.626 177.626 176.117 -0.196 0.000 1.088 131 I CA 3.204 64.346 61.300 -0.264 0.000 1.357 131 I CB -0.232 37.466 38.000 -0.504 0.000 1.051 131 I HN 0.579 8.349 8.210 -0.402 0.199 0.409 132 L N -3.779 117.287 121.223 -0.262 0.000 2.079 132 L HA -0.321 3.927 4.340 -0.154 0.000 0.210 132 L C 2.031 178.728 176.870 -0.288 0.000 1.081 132 L CA 3.095 57.761 54.840 -0.290 0.000 0.752 132 L CB -0.833 40.911 42.059 -0.525 0.000 0.896 132 L HN 0.378 8.304 8.230 -0.312 0.116 0.433 133 Q N -4.119 115.481 119.800 -0.333 0.000 2.354 133 Q HA -0.052 4.273 4.340 -0.275 -0.151 0.203 133 Q C 1.823 177.707 176.000 -0.192 0.000 0.933 133 Q CA 1.325 56.958 55.803 -0.284 0.000 0.901 133 Q CB 0.615 29.157 28.738 -0.326 0.000 1.007 133 Q HN -0.609 7.304 8.270 -0.378 0.130 0.495 134 K N 1.492 121.788 120.400 -0.175 0.000 2.211 134 K HA -0.233 4.026 4.320 -0.102 0.000 0.204 134 K C 2.427 178.982 176.600 -0.076 0.000 1.047 134 K CA 2.901 59.122 56.287 -0.110 0.000 0.935 134 K CB -0.664 31.782 32.500 -0.091 0.000 0.728 134 K HN 0.418 8.334 8.250 -0.212 0.207 0.452 135 E N -1.363 118.789 120.200 -0.080 0.000 2.396 135 E HA -0.209 4.121 4.350 -0.034 0.000 0.200 135 E C 0.652 177.215 176.600 -0.061 0.000 1.023 135 E CA 2.365 58.732 56.400 -0.056 0.000 0.857 135 E CB -0.280 29.387 29.700 -0.055 0.000 0.775 135 E HN -0.460 7.822 8.360 -0.102 0.017 0.525 136 D N -2.280 118.072 120.400 -0.080 0.000 2.712 136 D HA 0.145 4.751 4.640 -0.056 0.000 0.300 136 D C -1.757 174.500 176.300 -0.072 0.000 1.521 136 D CA -0.802 53.154 54.000 -0.073 0.000 0.790 136 D CB 1.868 42.616 40.800 -0.086 0.000 1.155 136 D HN -0.153 7.951 8.370 -0.099 0.207 0.456 137 V N 1.673 121.545 119.914 -0.070 0.000 2.439 137 V HA -0.105 3.969 4.120 -0.077 0.000 0.271 137 V C -1.586 174.482 176.094 -0.043 0.000 1.040 137 V CA 0.627 62.888 62.300 -0.065 0.000 1.002 137 V CB 0.378 32.160 31.823 -0.068 0.000 1.000 137 V HN -0.587 7.451 8.190 -0.066 0.112 0.477 138 K N 0.000 120.376 120.400 -0.039 0.000 2.780 138 K HA 0.000 4.307 4.320 -0.021 0.000 0.191 138 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 138 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 138 K HN 0.000 8.222 8.250 -0.047 0.000 0.543