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 1a03_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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N 3.624 126.451 122.820 0.012 0.000 2.561 2 A HA -0.077 4.252 4.320 0.015 0.000 0.251 2 A C -0.310 177.280 177.584 0.011 0.000 1.062 2 A CA 0.994 53.038 52.037 0.013 0.000 0.761 2 A CB -0.838 18.168 19.000 0.011 0.000 0.986 2 A HN 0.284 8.441 8.150 0.011 0.000 0.510 3 S N 1.921 117.628 115.700 0.012 0.000 2.595 3 S HA 0.176 4.651 4.470 0.009 0.000 0.270 3 S C -2.218 172.389 174.600 0.011 0.000 1.145 3 S CA -1.429 56.777 58.200 0.010 0.000 0.825 3 S CB -0.271 62.935 63.200 0.010 0.000 1.107 3 S HN -0.523 7.795 8.310 0.014 0.000 0.461 4 P HA -0.177 4.248 4.420 0.009 0.000 0.215 4 P C 1.436 178.741 177.300 0.009 0.000 1.157 4 P CA 2.110 65.215 63.100 0.008 0.000 0.874 4 P CB -0.127 31.575 31.700 0.004 0.000 0.790 5 L N -2.259 118.969 121.223 0.008 0.000 1.971 5 L HA -0.343 4.000 4.340 0.005 0.000 0.215 5 L C 1.653 178.533 176.870 0.017 0.000 1.072 5 L CA 3.157 58.003 54.840 0.009 0.000 0.758 5 L CB -0.519 41.544 42.059 0.007 0.000 0.889 5 L HN -0.404 7.830 8.230 0.006 0.000 0.433 6 D N -2.370 118.042 120.400 0.019 0.000 2.104 6 D HA -0.454 4.205 4.640 0.030 0.000 0.194 6 D C 2.086 178.404 176.300 0.030 0.000 0.994 6 D CA 3.560 57.575 54.000 0.026 0.000 0.830 6 D CB 0.008 40.822 40.800 0.023 0.000 0.959 6 D HN -0.190 8.189 8.370 0.016 0.000 0.452 7 Q N -0.417 119.398 119.800 0.025 0.000 2.077 7 Q HA -0.417 3.940 4.340 0.029 0.000 0.206 7 Q C 2.131 178.151 176.000 0.032 0.000 0.989 7 Q CA 3.231 59.050 55.803 0.027 0.000 0.853 7 Q CB 0.070 28.820 28.738 0.020 0.000 0.907 7 Q HN 0.231 8.513 8.270 0.020 0.000 0.418 8 A N -0.518 122.318 122.820 0.027 0.000 1.841 8 A HA -0.272 4.065 4.320 0.027 0.000 0.214 8 A C 1.975 179.586 177.584 0.045 0.000 1.195 8 A CA 3.211 55.265 52.037 0.027 0.000 0.611 8 A CB -0.847 18.159 19.000 0.011 0.000 0.835 8 A HN 0.160 8.121 8.150 0.021 0.202 0.443 9 I N -4.536 116.063 120.570 0.047 0.000 2.226 9 I HA -0.443 3.774 4.170 0.078 0.000 0.245 9 I C 1.678 177.851 176.117 0.093 0.000 1.100 9 I CA 3.281 64.624 61.300 0.071 0.000 1.374 9 I CB -0.709 37.330 38.000 0.065 0.000 1.057 9 I HN 0.271 8.502 8.210 0.036 0.000 0.413 10 G N 0.788 109.633 108.800 0.074 0.000 2.514 10 G HA2 -0.417 3.593 3.960 0.083 0.000 0.217 10 G HA3 -0.417 3.624 3.960 0.060 -0.045 0.217 10 G C 1.117 176.070 174.900 0.087 0.000 1.198 10 G CA 2.246 47.391 45.100 0.076 0.000 0.780 10 G HN 0.219 8.438 8.290 0.058 0.107 0.565 11 L N 1.759 123.027 121.223 0.075 0.000 2.013 11 L HA -0.440 3.942 4.340 0.071 0.000 0.212 11 L C 1.972 178.912 176.870 0.117 0.000 1.073 11 L CA 2.796 57.683 54.840 0.079 0.000 0.753 11 L CB -0.203 41.892 42.059 0.060 0.000 0.890 11 L HN 0.166 8.324 8.230 0.062 0.109 0.432 12 L N -0.738 120.565 121.223 0.134 0.000 1.976 12 L HA -0.453 4.007 4.340 0.199 0.000 0.209 12 L C 2.074 179.114 176.870 0.282 0.000 1.071 12 L CA 3.704 58.664 54.840 0.200 0.000 0.746 12 L CB 0.192 42.354 42.059 0.173 0.000 0.890 12 L HN 0.080 8.374 8.230 0.107 0.000 0.432 13 I N -3.888 116.840 120.570 0.262 0.000 2.286 13 I HA -0.459 3.967 4.170 0.428 0.000 0.248 13 I C 1.606 177.881 176.117 0.262 0.000 1.115 13 I CA 3.295 64.776 61.300 0.302 0.000 1.392 13 I CB -0.739 37.390 38.000 0.214 0.000 1.065 13 I HN 0.513 8.847 8.210 0.206 0.000 0.418 14 G N 1.054 109.963 108.800 0.181 0.000 2.480 14 G HA2 -0.376 3.667 3.960 0.138 0.000 0.216 14 G HA3 -0.376 3.683 3.960 0.095 -0.042 0.216 14 G C 1.145 176.116 174.900 0.118 0.000 1.200 14 G CA 2.205 47.385 45.100 0.132 0.000 0.782 14 G HN 0.281 8.666 8.290 0.158 0.000 0.554 15 I N 2.868 123.514 120.570 0.127 0.000 2.208 15 I HA -0.343 3.870 4.170 0.071 0.000 0.245 15 I C 0.966 177.160 176.117 0.128 0.000 1.097 15 I CA 1.532 62.899 61.300 0.111 0.000 1.363 15 I CB -0.751 37.316 38.000 0.111 0.000 1.051 15 I HN 0.256 8.438 8.210 0.137 0.111 0.413 16 F N 1.791 121.772 119.950 0.052 0.000 2.065 16 F HA -0.580 3.958 4.527 0.017 0.000 0.298 16 F C 1.249 177.028 175.800 -0.036 0.000 1.112 16 F CA 4.430 62.389 58.000 -0.069 0.000 1.212 16 F CB -0.468 38.324 39.000 -0.347 0.000 0.975 16 F HN 0.289 8.776 8.300 0.312 0.000 0.476 17 H N 1.031 119.859 119.070 -0.402 0.000 2.422 17 H HA -0.264 3.829 4.556 -0.772 0.000 0.298 17 H C 1.962 177.076 175.328 -0.356 0.000 1.098 17 H CA 2.567 58.334 56.048 -0.468 0.000 1.315 17 H CB -0.096 29.542 29.762 -0.207 0.000 1.382 17 H HN 0.187 8.379 8.280 0.148 0.177 0.523 18 K N -1.813 118.534 120.400 -0.089 0.000 1.980 18 K HA -0.282 3.963 4.320 -0.124 0.000 0.208 18 K C 2.465 178.999 176.600 -0.110 0.000 1.043 18 K CA 1.964 58.194 56.287 -0.094 0.000 0.938 18 K CB -0.708 31.767 32.500 -0.040 0.000 0.724 18 K HN -0.167 7.948 8.250 -0.034 0.114 0.438 19 Y N 1.917 122.102 120.300 -0.192 0.000 2.096 19 Y HA -0.455 4.029 4.550 -0.109 0.000 0.278 19 Y C 1.905 177.660 175.900 -0.241 0.000 1.192 19 Y CA 2.327 60.319 58.100 -0.179 0.000 1.143 19 Y CB -0.556 37.818 38.460 -0.144 0.000 0.963 19 Y HN 0.432 8.638 8.280 0.051 0.104 0.505 20 S N -0.646 114.560 115.700 -0.824 0.000 2.409 20 S HA -0.412 3.479 4.470 -0.965 0.000 0.237 20 S C -0.091 174.224 174.600 -0.475 0.000 1.060 20 S CA 4.322 62.036 58.200 -0.812 0.000 1.052 20 S CB 0.372 63.066 63.200 -0.844 0.000 0.871 20 S HN 0.380 8.119 8.310 -0.766 0.111 0.465 21 G N -4.146 104.468 108.800 -0.312 0.000 3.582 21 G HA2 0.245 4.095 3.960 -0.183 0.000 0.302 21 G HA3 0.245 4.303 3.960 -0.136 -0.179 0.302 21 G C -0.248 174.576 174.900 -0.126 0.000 1.418 21 G CA -0.171 44.819 45.100 -0.183 0.000 0.718 21 G HN -0.144 7.822 8.290 -0.296 0.147 0.479 22 K N 4.766 125.103 120.400 -0.104 0.000 2.113 22 K HA -0.438 3.858 4.320 -0.040 0.000 0.208 22 K C 1.131 177.706 176.600 -0.042 0.000 1.047 22 K CA 2.954 59.214 56.287 -0.045 0.000 0.928 22 K CB -0.348 32.151 32.500 -0.001 0.000 0.716 22 K HN -0.321 8.023 8.250 -0.137 -0.176 0.446 23 E N -0.856 119.315 120.200 -0.048 0.000 2.147 23 E HA -0.252 4.081 4.350 -0.029 0.000 0.199 23 E C 0.071 176.647 176.600 -0.040 0.000 1.005 23 E CA 1.485 57.862 56.400 -0.039 0.000 0.810 23 E CB 0.692 30.366 29.700 -0.042 0.000 0.736 23 E HN -0.343 8.324 8.360 -0.059 -0.342 0.460 24 G N -1.001 107.769 108.800 -0.050 0.000 2.030 24 G HA2 -0.022 3.909 3.960 -0.048 0.000 0.309 24 G HA3 -0.022 3.916 3.960 -0.038 0.000 0.309 24 G C -2.467 172.401 174.900 -0.053 0.000 1.668 24 G CA -0.524 44.547 45.100 -0.047 0.000 0.926 24 G HN -0.474 7.598 8.290 -0.063 0.179 0.652 25 D N 3.376 123.736 120.400 -0.068 0.000 2.426 25 D HA -0.323 4.381 4.640 -0.078 -0.111 0.271 25 D C -0.372 175.962 176.300 0.057 0.000 1.376 25 D CA 0.062 54.020 54.000 -0.069 0.000 1.149 25 D CB -1.522 39.152 40.800 -0.210 0.000 1.118 25 D HN 0.066 8.389 8.370 -0.079 0.000 0.529 26 K N 1.965 122.380 120.400 0.025 0.000 2.276 26 K HA -0.183 4.188 4.320 0.085 0.000 0.259 26 K C 0.651 177.280 176.600 0.048 0.000 1.001 26 K CA -0.362 55.950 56.287 0.042 0.000 0.927 26 K CB 0.632 33.100 32.500 -0.053 0.000 0.969 26 K HN -0.288 7.901 8.250 -0.050 0.031 0.490 27 H N -2.109 116.886 119.070 -0.126 0.000 2.553 27 H HA -0.042 3.913 4.556 -1.001 0.000 0.265 27 H C -1.225 173.991 175.328 -0.186 0.000 0.964 27 H CA 1.085 56.880 56.048 -0.423 0.000 1.156 27 H CB 0.563 30.122 29.762 -0.338 0.000 1.411 27 H HN 0.348 8.698 8.280 0.118 0.000 0.558 28 T N -5.304 109.222 114.554 -0.046 0.000 2.916 28 T HA -0.023 4.461 4.350 0.224 0.000 0.292 28 T C -1.955 172.703 174.700 -0.071 0.000 1.055 28 T CA -2.570 59.566 62.100 0.060 0.000 1.009 28 T CB 3.205 72.133 68.868 0.100 0.000 1.118 28 T HN -0.971 7.188 8.240 -0.049 0.052 0.497 29 L N 2.784 124.000 121.223 -0.011 0.000 2.276 29 L HA 0.252 4.513 4.340 -0.369 -0.143 0.286 29 L C -1.193 175.605 176.870 -0.119 0.000 1.061 29 L CA -1.173 53.569 54.840 -0.164 0.000 0.807 29 L CB 1.950 43.989 42.059 -0.033 0.000 1.177 29 L HN 0.564 8.880 8.230 0.144 0.000 0.429 30 S N 6.290 121.883 115.700 -0.178 0.000 2.585 30 S HA 0.369 4.799 4.470 -0.067 0.000 0.277 30 S C 0.869 175.412 174.600 -0.095 0.000 1.241 30 S CA -1.094 57.040 58.200 -0.109 0.000 1.041 30 S CB 2.246 65.382 63.200 -0.107 0.000 0.987 30 S HN 0.395 8.541 8.310 -0.274 0.000 0.512 31 K N 3.913 124.283 120.400 -0.050 0.000 2.074 31 K HA -0.397 3.909 4.320 -0.024 0.000 0.209 31 K C 2.166 178.747 176.600 -0.032 0.000 1.048 31 K CA 3.282 59.550 56.287 -0.030 0.000 0.926 31 K CB -0.486 32.004 32.500 -0.016 0.000 0.713 31 K HN 0.412 8.639 8.250 -0.038 0.000 0.444 32 K N -1.394 118.981 120.400 -0.040 0.000 2.015 32 K HA -0.374 3.935 4.320 -0.018 0.000 0.216 32 K C 2.195 178.775 176.600 -0.032 0.000 1.052 32 K CA 3.831 60.098 56.287 -0.034 0.000 0.937 32 K CB -0.437 32.038 32.500 -0.041 0.000 0.719 32 K HN 0.310 8.524 8.250 -0.045 0.009 0.446 33 E N -1.612 118.537 120.200 -0.084 0.000 2.107 33 E HA -0.248 4.097 4.350 -0.008 0.000 0.191 33 E C 2.464 179.078 176.600 0.024 0.000 0.982 33 E CA 2.218 58.563 56.400 -0.092 0.000 0.809 33 E CB -0.422 29.070 29.700 -0.347 0.000 0.756 33 E HN -0.625 7.661 8.360 -0.122 0.000 0.459 34 L N 2.097 123.311 121.223 -0.015 0.000 2.013 34 L HA -0.209 4.258 4.340 0.212 0.000 0.212 34 L C 1.989 178.907 176.870 0.081 0.000 1.073 34 L CA 3.331 58.221 54.840 0.083 0.000 0.753 34 L CB -0.270 41.805 42.059 0.026 0.000 0.890 34 L HN 0.318 8.494 8.230 -0.089 0.000 0.432 35 K N -1.434 118.990 120.400 0.040 0.000 2.097 35 K HA -0.365 3.973 4.320 0.030 0.000 0.205 35 K C 2.060 178.688 176.600 0.046 0.000 1.050 35 K CA 2.634 58.941 56.287 0.033 0.000 0.938 35 K CB -0.695 31.814 32.500 0.016 0.000 0.718 35 K HN 0.342 8.493 8.250 0.017 0.109 0.442 36 E N 0.208 120.444 120.200 0.059 0.000 2.038 36 E HA -0.420 3.959 4.350 0.049 0.000 0.195 36 E C 2.339 178.992 176.600 0.088 0.000 1.000 36 E CA 3.180 59.622 56.400 0.071 0.000 0.803 36 E CB -0.112 29.637 29.700 0.082 0.000 0.750 36 E HN -0.168 8.157 8.360 0.051 0.066 0.448 37 L N -0.032 121.277 121.223 0.145 0.000 1.990 37 L HA -0.357 4.020 4.340 0.061 0.000 0.213 37 L C 1.709 178.611 176.870 0.053 0.000 1.072 37 L CA 3.290 58.191 54.840 0.101 0.000 0.755 37 L CB -0.325 41.819 42.059 0.141 0.000 0.889 37 L HN 0.209 8.457 8.230 0.211 0.108 0.432 38 I N -0.787 119.815 120.570 0.053 0.000 2.118 38 I HA -0.644 3.540 4.170 0.024 0.000 0.241 38 I C 2.396 178.528 176.117 0.026 0.000 1.070 38 I CA 4.450 65.768 61.300 0.031 0.000 1.327 38 I CB -0.274 37.741 38.000 0.025 0.000 1.034 38 I HN 0.324 8.469 8.210 0.072 0.108 0.405 39 Q N -1.100 118.717 119.800 0.028 0.000 2.061 39 Q HA -0.455 3.896 4.340 0.018 0.000 0.204 39 Q C 2.506 178.519 176.000 0.021 0.000 0.984 39 Q CA 3.730 59.546 55.803 0.022 0.000 0.846 39 Q CB -0.257 28.495 28.738 0.022 0.000 0.902 39 Q HN 0.101 8.392 8.270 0.034 0.000 0.421 40 K N -0.587 119.828 120.400 0.025 0.000 2.009 40 K HA -0.428 3.903 4.320 0.018 0.000 0.210 40 K C 2.101 178.710 176.600 0.016 0.000 1.049 40 K CA 3.637 59.936 56.287 0.020 0.000 0.929 40 K CB -0.301 32.211 32.500 0.021 0.000 0.714 40 K HN 0.168 8.437 8.250 0.032 0.000 0.440 41 E N -0.316 119.895 120.200 0.017 0.000 2.118 41 E HA -0.346 4.014 4.350 0.017 0.000 0.195 41 E C 2.337 178.947 176.600 0.016 0.000 0.992 41 E CA 2.858 59.269 56.400 0.018 0.000 0.804 41 E CB -0.089 29.624 29.700 0.022 0.000 0.741 41 E HN -0.085 8.177 8.360 0.020 0.110 0.458 42 L N -3.648 117.585 121.223 0.016 0.000 1.976 42 L HA -0.393 3.954 4.340 0.012 0.000 0.209 42 L C 1.462 178.339 176.870 0.011 0.000 1.071 42 L CA 2.941 57.788 54.840 0.013 0.000 0.746 42 L CB 0.413 42.479 42.059 0.012 0.000 0.890 42 L HN 0.072 8.205 8.230 0.017 0.107 0.432 43 T N -2.851 111.710 114.554 0.011 0.000 12.971 43 T HA -0.447 3.909 4.350 0.010 0.000 0.419 43 T C 0.278 174.983 174.700 0.008 0.000 1.442 43 T CA 3.655 65.761 62.100 0.010 0.000 2.370 43 T CB -0.623 68.251 68.868 0.009 0.000 2.822 43 T HN 0.408 8.656 8.240 0.013 0.000 0.691 44 I N -3.280 117.295 120.570 0.007 0.000 3.994 44 I HA 0.417 4.591 4.170 0.006 0.000 0.323 44 I C -0.429 175.692 176.117 0.006 0.000 1.501 44 I CA -1.483 59.820 61.300 0.006 0.000 1.112 44 I CB 0.465 38.468 38.000 0.005 0.000 1.254 44 I HN -0.020 8.147 8.210 0.007 0.048 0.495 45 G N 1.664 110.468 108.800 0.007 0.000 2.545 45 G HA2 -0.272 3.753 3.960 0.008 0.000 0.279 45 G HA3 -0.272 3.692 3.960 0.006 0.000 0.279 45 G C -0.088 174.815 174.900 0.006 0.000 1.131 45 G CA 0.174 45.278 45.100 0.007 0.000 1.100 45 G HN -0.038 8.094 8.290 0.008 0.162 0.525 46 S N 1.334 117.038 115.700 0.006 0.000 3.544 46 S HA 0.033 4.505 4.470 0.003 0.000 0.227 46 S C 0.613 175.215 174.600 0.003 0.000 1.387 46 S CA -0.162 58.041 58.200 0.004 0.000 1.182 46 S CB -0.763 62.439 63.200 0.004 0.000 1.243 46 S HN -0.315 7.999 8.310 0.008 0.000 0.467 47 K N 0.755 121.157 120.400 0.004 0.000 8.787 47 K HA -0.532 3.829 4.320 0.004 -0.039 0.492 47 K C 1.058 177.660 176.600 0.003 0.000 0.556 47 K CA 2.962 59.251 56.287 0.003 0.000 1.619 47 K CB -2.434 30.067 32.500 0.000 0.000 0.889 47 K HN 0.579 8.730 8.250 0.004 0.102 1.052 48 L N -0.089 121.134 121.223 -0.000 0.000 2.021 48 L HA -0.380 3.958 4.340 -0.003 0.000 0.215 48 L C 1.907 178.781 176.870 0.005 0.000 1.074 48 L CA 3.213 58.052 54.840 -0.002 0.000 0.760 48 L CB -0.359 41.694 42.059 -0.010 0.000 0.889 48 L HN -0.183 8.015 8.230 -0.002 0.031 0.433 49 Q N -2.883 116.922 119.800 0.007 0.000 2.170 49 Q HA -0.259 4.262 4.340 0.021 -0.168 0.203 49 Q C 2.683 178.694 176.000 0.018 0.000 0.976 49 Q CA 2.751 58.563 55.803 0.015 0.000 0.858 49 Q CB -0.835 27.911 28.738 0.014 0.000 0.907 49 Q HN 0.261 8.439 8.270 0.004 0.094 0.433 50 D N 0.732 121.140 120.400 0.014 0.000 2.103 50 D HA -0.249 4.400 4.640 0.015 0.000 0.199 50 D C 1.775 178.085 176.300 0.017 0.000 0.978 50 D CA 3.480 57.489 54.000 0.014 0.000 0.829 50 D CB -0.514 40.292 40.800 0.010 0.000 0.981 50 D HN -0.278 7.931 8.370 0.010 0.167 0.464 51 A N -0.034 122.795 122.820 0.015 0.000 1.917 51 A HA -0.358 3.972 4.320 0.017 0.000 0.219 51 A C 1.808 179.410 177.584 0.031 0.000 1.182 51 A CA 3.329 55.377 52.037 0.018 0.000 0.633 51 A CB -0.871 18.136 19.000 0.012 0.000 0.819 51 A HN 0.184 8.340 8.150 0.011 0.000 0.448 52 E N -1.141 119.080 120.200 0.035 0.000 2.118 52 E HA -0.335 4.060 4.350 0.075 0.000 0.195 52 E C 2.405 179.043 176.600 0.063 0.000 0.992 52 E CA 2.989 59.425 56.400 0.061 0.000 0.804 52 E CB -0.030 29.704 29.700 0.058 0.000 0.741 52 E HN -0.002 8.197 8.360 0.026 0.176 0.458 53 I N -0.354 120.238 120.570 0.037 0.000 2.252 53 I HA -0.393 3.785 4.170 0.014 0.000 0.245 53 I C 2.017 178.144 176.117 0.017 0.000 1.102 53 I CA 4.156 65.468 61.300 0.021 0.000 1.385 53 I CB 0.128 38.136 38.000 0.015 0.000 1.064 53 I HN 0.117 8.130 8.210 0.030 0.215 0.414 54 V N 0.923 120.850 119.914 0.023 0.000 2.255 54 V HA -0.649 3.480 4.120 0.015 0.000 0.247 54 V C 1.400 177.514 176.094 0.034 0.000 1.051 54 V CA 5.228 67.541 62.300 0.022 0.000 1.018 54 V CB -0.695 31.141 31.823 0.021 0.000 0.641 54 V HN 0.276 8.480 8.190 0.024 0.000 0.445 55 K N -0.406 120.027 120.400 0.055 0.000 2.001 55 K HA -0.416 3.949 4.320 0.075 0.000 0.214 55 K C 2.080 178.748 176.600 0.113 0.000 1.050 55 K CA 3.559 59.901 56.287 0.090 0.000 0.934 55 K CB -0.039 32.530 32.500 0.115 0.000 0.718 55 K HN -0.235 8.046 8.250 0.052 0.000 0.443 56 L N -0.764 120.515 121.223 0.094 0.000 1.963 56 L HA -0.446 3.819 4.340 -0.124 0.000 0.220 56 L C 1.757 178.549 176.870 -0.130 0.000 1.076 56 L CA 3.278 58.064 54.840 -0.091 0.000 0.772 56 L CB -0.339 41.627 42.059 -0.154 0.000 0.892 56 L HN 0.164 8.341 8.230 0.098 0.112 0.435 57 M N -0.686 118.876 119.600 -0.064 0.000 2.065 57 M HA -0.452 4.184 4.480 -0.066 -0.195 0.259 57 M C 2.188 178.479 176.300 -0.016 0.000 1.069 57 M CA 3.908 59.182 55.300 -0.043 0.000 1.110 57 M CB -0.260 32.329 32.600 -0.018 0.000 1.328 57 M HN 0.376 8.536 8.290 -0.037 0.108 0.405 58 D N -0.700 119.705 120.400 0.009 0.000 2.092 58 D HA -0.404 4.245 4.640 0.016 0.000 0.193 58 D C 1.893 178.214 176.300 0.035 0.000 0.994 58 D CA 3.943 57.956 54.000 0.022 0.000 0.828 58 D CB -0.113 40.705 40.800 0.030 0.000 0.963 58 D HN -0.008 8.370 8.370 0.013 0.000 0.450 59 D N -0.388 120.051 120.400 0.065 0.000 2.097 59 D HA -0.238 4.447 4.640 0.075 0.000 0.197 59 D C 1.949 178.299 176.300 0.083 0.000 0.984 59 D CA 3.025 57.087 54.000 0.103 0.000 0.826 59 D CB 0.531 41.461 40.800 0.216 0.000 0.973 59 D HN 0.002 8.418 8.370 0.077 0.000 0.460 60 L N -1.930 119.312 121.223 0.030 0.000 2.034 60 L HA -0.081 4.297 4.340 0.063 0.000 0.203 60 L C 0.488 177.366 176.870 0.013 0.000 1.074 60 L CA 1.850 56.687 54.840 -0.005 0.000 0.748 60 L CB 1.255 43.200 42.059 -0.189 0.000 0.905 60 L HN -0.020 8.097 8.230 -0.012 0.105 0.439 61 D N 0.706 121.105 120.400 -0.002 0.000 2.688 61 D HA 0.092 4.897 4.640 0.019 -0.153 0.228 61 D C -0.519 175.790 176.300 0.016 0.000 1.116 61 D CA 0.208 54.213 54.000 0.010 0.000 1.023 61 D CB -1.542 39.258 40.800 0.001 0.000 1.100 61 D HN 0.061 8.311 8.370 -0.018 0.109 0.487 62 R N 2.783 123.296 120.500 0.022 0.000 3.688 62 R HA -0.118 4.233 4.340 0.018 0.000 0.194 62 R C 0.347 176.659 176.300 0.019 0.000 1.677 62 R CA -1.155 54.957 56.100 0.020 0.000 1.351 62 R CB -2.930 27.382 30.300 0.021 0.000 1.338 62 R HN -0.064 8.345 8.270 0.028 -0.123 0.731 63 N N -2.306 116.404 118.700 0.016 0.000 1.710 63 N HA -0.477 4.271 4.740 0.012 0.000 0.213 63 N C -0.668 174.852 175.510 0.017 0.000 1.023 63 N CA 3.249 56.308 53.050 0.015 0.000 4.075 63 N CB -1.406 37.089 38.487 0.014 0.000 0.686 63 N HN 0.718 9.041 8.380 0.014 0.065 0.276 64 K N 3.570 123.983 120.400 0.022 0.000 2.319 64 K HA -0.255 4.231 4.320 0.023 -0.152 0.277 64 K C -1.024 175.591 176.600 0.025 0.000 1.111 64 K CA 1.208 57.511 56.287 0.026 0.000 1.093 64 K CB -0.775 31.747 32.500 0.037 0.000 0.910 64 K HN -0.108 8.059 8.250 0.023 0.097 0.452 65 D N 3.838 124.248 120.400 0.018 0.000 2.871 65 D HA 0.109 4.969 4.640 0.013 -0.212 0.291 65 D C 1.282 177.586 176.300 0.007 0.000 1.150 65 D CA 1.078 55.085 54.000 0.012 0.000 0.999 65 D CB 1.610 42.414 40.800 0.008 0.000 1.452 65 D HN -0.209 8.170 8.370 0.016 0.000 0.465 66 Q N -0.959 118.845 119.800 0.006 0.000 2.118 66 Q HA -0.328 4.010 4.340 -0.003 0.000 0.211 66 Q C -0.110 175.888 176.000 -0.003 0.000 0.998 66 Q CA 2.036 57.839 55.803 0.000 0.000 0.872 66 Q CB 0.037 28.776 28.738 0.002 0.000 0.925 66 Q HN 0.181 8.456 8.270 0.008 0.000 0.414 67 E N -2.882 117.322 120.200 0.006 0.000 2.308 67 E HA 0.585 5.103 4.350 -0.005 -0.171 0.275 67 E C -2.133 174.487 176.600 0.033 0.000 0.890 67 E CA -1.511 54.895 56.400 0.010 0.000 0.754 67 E CB 3.209 32.916 29.700 0.010 0.000 1.207 67 E HN -0.650 7.701 8.360 0.013 0.016 0.426 68 V N 1.799 121.745 119.914 0.052 0.000 2.628 68 V HA 0.285 4.448 4.120 0.072 0.000 0.306 68 V C -1.691 174.489 176.094 0.143 0.000 1.045 68 V CA -1.882 60.470 62.300 0.087 0.000 0.905 68 V CB 2.597 34.475 31.823 0.093 0.000 0.997 68 V HN 0.861 8.961 8.190 0.040 0.113 0.436 69 N N 3.076 121.863 118.700 0.145 0.000 2.498 69 N HA 0.162 5.027 4.740 0.209 0.000 0.287 69 N C 0.648 176.300 175.510 0.236 0.000 1.097 69 N CA -1.675 51.487 53.050 0.186 0.000 0.973 69 N CB 3.067 41.635 38.487 0.135 0.000 1.153 69 N HN 0.381 9.259 8.380 0.111 -0.431 0.472 70 F N 5.285 125.305 119.950 0.116 0.000 2.111 70 F HA -0.438 3.998 4.527 -0.151 0.000 0.300 70 F C 0.964 176.756 175.800 -0.012 0.000 1.088 70 F CA 3.242 61.235 58.000 -0.013 0.000 1.243 70 F CB 0.291 39.279 39.000 -0.020 0.000 0.996 70 F HN 0.710 9.265 8.300 0.426 0.000 0.483 71 Q N -1.609 118.132 119.800 -0.098 0.000 2.112 71 Q HA -0.463 3.634 4.340 -0.405 0.000 0.206 71 Q C 2.246 178.132 176.000 -0.190 0.000 0.987 71 Q CA 3.744 59.420 55.803 -0.212 0.000 0.858 71 Q CB -0.424 28.289 28.738 -0.042 0.000 0.905 71 Q HN 0.387 9.119 8.270 0.132 -0.382 0.420 72 E N -0.474 119.691 120.200 -0.058 0.000 2.051 72 E HA -0.285 4.052 4.350 -0.022 0.000 0.192 72 E C 2.308 178.906 176.600 -0.004 0.000 0.991 72 E CA 2.655 59.051 56.400 -0.007 0.000 0.799 72 E CB -0.242 29.490 29.700 0.054 0.000 0.748 72 E HN -0.139 8.099 8.360 0.005 0.125 0.449 73 Y N 0.934 121.168 120.300 -0.109 0.000 2.114 73 Y HA -0.462 4.172 4.550 0.139 0.000 0.282 73 Y C 1.817 177.585 175.900 -0.219 0.000 1.165 73 Y CA 3.615 61.651 58.100 -0.107 0.000 1.148 73 Y CB -0.120 38.140 38.460 -0.333 0.000 0.972 73 Y HN -0.614 7.651 8.280 0.086 0.067 0.504 74 I N -1.688 118.490 120.570 -0.653 0.000 2.127 74 I HA -0.563 3.151 4.170 -0.760 0.000 0.241 74 I C 2.061 177.916 176.117 -0.438 0.000 1.075 74 I CA 3.456 64.360 61.300 -0.660 0.000 1.334 74 I CB -1.167 36.411 38.000 -0.702 0.000 1.040 74 I HN 0.552 8.212 8.210 -0.621 0.177 0.405 75 T N 1.178 115.560 114.554 -0.287 0.000 2.759 75 T HA -0.413 3.817 4.350 -0.199 0.000 0.269 75 T C 1.765 176.353 174.700 -0.187 0.000 1.042 75 T CA 4.035 66.021 62.100 -0.189 0.000 1.140 75 T CB -0.560 68.245 68.868 -0.105 0.000 0.864 75 T HN 0.113 8.196 8.240 -0.263 0.000 0.455 76 F N 4.271 124.067 119.950 -0.257 0.000 2.171 76 F HA -0.151 4.414 4.527 -0.137 -0.121 0.300 76 F C 1.287 176.917 175.800 -0.283 0.000 1.090 76 F CA 2.623 60.491 58.000 -0.220 0.000 1.293 76 F CB -0.148 38.753 39.000 -0.164 0.000 1.013 76 F HN 0.314 8.405 8.300 -0.049 0.180 0.486 77 L N -0.180 120.594 121.223 -0.749 0.000 1.990 77 L HA -0.523 3.363 4.340 -0.757 0.000 0.213 77 L C 1.377 177.937 176.870 -0.516 0.000 1.072 77 L CA 3.113 57.536 54.840 -0.695 0.000 0.755 77 L CB -0.435 41.254 42.059 -0.617 0.000 0.889 77 L HN 0.483 8.117 8.230 -0.658 0.201 0.432 78 G N -2.335 106.232 108.800 -0.389 0.000 2.514 78 G HA2 -0.521 3.297 3.960 -0.238 0.000 0.217 78 G HA3 -0.521 3.307 3.960 -0.220 0.000 0.217 78 G C 0.707 175.453 174.900 -0.258 0.000 1.198 78 G CA 2.234 47.172 45.100 -0.270 0.000 0.780 78 G HN 0.037 8.034 8.290 -0.387 0.062 0.565 79 A N 1.636 124.291 122.820 -0.275 0.000 1.908 79 A HA -0.328 3.915 4.320 -0.128 0.000 0.218 79 A C 1.946 179.386 177.584 -0.240 0.000 1.181 79 A CA 2.979 54.893 52.037 -0.204 0.000 0.627 79 A CB -0.389 18.534 19.000 -0.129 0.000 0.818 79 A HN 0.162 8.035 8.150 -0.285 0.106 0.445 80 L N -1.311 119.622 121.223 -0.483 0.000 1.976 80 L HA -0.345 3.877 4.340 -0.197 0.000 0.209 80 L C 2.191 179.016 176.870 -0.075 0.000 1.071 80 L CA 2.636 57.259 54.840 -0.361 0.000 0.746 80 L CB -0.590 41.030 42.059 -0.732 0.000 0.890 80 L HN 0.170 7.833 8.230 -0.761 0.110 0.432 81 A N -1.126 121.572 122.820 -0.204 0.000 1.948 81 A HA -0.402 3.708 4.320 -0.350 0.000 0.220 81 A C 2.214 179.803 177.584 0.008 0.000 1.177 81 A CA 2.950 54.876 52.037 -0.185 0.000 0.636 81 A CB -0.793 18.037 19.000 -0.283 0.000 0.815 81 A HN 0.396 8.336 8.150 -0.349 0.000 0.449 82 M N -0.822 118.756 119.600 -0.035 0.000 2.144 82 M HA -0.353 4.120 4.480 -0.012 0.000 0.260 82 M C 2.043 178.373 176.300 0.049 0.000 1.067 82 M CA 2.499 57.794 55.300 -0.007 0.000 1.095 82 M CB -0.306 32.269 32.600 -0.041 0.000 1.365 82 M HN 0.199 8.420 8.290 -0.106 0.005 0.406 83 I N -2.112 118.506 120.570 0.080 0.000 2.335 83 I HA -0.435 3.734 4.170 -0.002 0.000 0.251 83 I C 1.722 177.859 176.117 0.034 0.000 1.129 83 I CA 2.157 63.476 61.300 0.032 0.000 1.402 83 I CB -1.441 36.545 38.000 -0.025 0.000 1.069 83 I HN -0.130 7.996 8.210 0.086 0.135 0.424 84 Y N -3.502 116.765 120.300 -0.055 0.000 2.553 84 Y HA -0.209 4.320 4.550 -0.034 0.000 0.303 84 Y C 1.022 176.898 175.900 -0.039 0.000 1.194 84 Y CA 0.187 58.261 58.100 -0.044 0.000 1.305 84 Y CB -1.607 36.824 38.460 -0.048 0.000 1.045 84 Y HN -0.148 8.279 8.280 0.510 0.159 0.514 85 N N -0.109 118.648 118.700 0.095 0.000 1.876 85 N HA -0.620 4.138 4.740 0.030 0.000 0.139 85 N C 1.306 176.836 175.510 0.033 0.000 0.592 85 N CA 3.944 57.018 53.050 0.040 0.000 0.827 85 N CB -1.407 37.089 38.487 0.014 0.000 0.828 85 N HN 0.257 8.474 8.380 0.091 0.217 1.260 86 E N 1.295 121.512 120.200 0.028 0.000 2.038 86 E HA -0.411 3.946 4.350 0.012 0.000 0.195 86 E C 2.207 178.825 176.600 0.029 0.000 1.000 86 E CA 2.597 59.009 56.400 0.020 0.000 0.803 86 E CB -0.287 29.419 29.700 0.012 0.000 0.750 86 E HN -0.001 8.373 8.360 0.023 0.000 0.448 87 A N -1.422 121.430 122.820 0.053 0.000 1.930 87 A HA -0.150 4.193 4.320 0.037 0.000 0.217 87 A C 1.976 179.582 177.584 0.036 0.000 1.175 87 A CA 2.471 54.542 52.037 0.057 0.000 0.627 87 A CB -0.434 18.629 19.000 0.105 0.000 0.815 87 A HN 0.033 8.227 8.150 0.073 0.000 0.443 88 L N -2.289 118.960 121.223 0.043 0.000 1.989 88 L HA -0.324 4.001 4.340 -0.025 0.000 0.211 88 L C 1.708 178.574 176.870 -0.008 0.000 1.071 88 L CA 2.690 57.532 54.840 0.002 0.000 0.749 88 L CB 0.046 42.108 42.059 0.005 0.000 0.890 88 L HN -0.281 7.808 8.230 0.079 0.189 0.431 89 K N -3.877 116.522 120.400 -0.000 0.000 2.031 89 K HA -0.131 4.182 4.320 -0.011 0.000 0.205 89 K C 1.138 177.736 176.600 -0.003 0.000 1.049 89 K CA 0.745 57.028 56.287 -0.005 0.000 0.939 89 K CB 0.542 33.039 32.500 -0.005 0.000 0.717 89 K HN 0.002 8.257 8.250 0.008 0.000 0.438 90 G N 0.000 108.802 108.800 0.003 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 90 G CA 0.000 45.102 45.100 0.003 0.000 0.502 90 G HN 0.000 8.189 8.290 0.008 0.106 0.925