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 2cnp_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 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N 3.247 126.076 122.820 0.015 0.000 3.048 2 A HA 0.126 4.587 4.320 0.020 -0.129 0.264 2 A C -0.552 177.044 177.584 0.020 0.000 1.796 2 A CA -0.308 51.740 52.037 0.019 0.000 1.445 2 A CB -1.526 17.486 19.000 0.020 0.000 1.074 2 A HN 0.218 8.376 8.150 0.014 0.000 0.621 3 S N 3.433 119.144 115.700 0.019 0.000 2.580 3 S HA -0.080 4.400 4.470 0.017 0.000 0.261 3 S C -0.054 174.560 174.600 0.022 0.000 1.366 3 S CA -0.568 57.644 58.200 0.019 0.000 0.996 3 S CB -0.608 62.603 63.200 0.017 0.000 0.902 3 S HN -0.341 7.918 8.310 0.018 0.061 0.566 4 P HA -0.256 4.180 4.420 0.026 0.000 0.217 4 P C 1.635 178.953 177.300 0.029 0.000 1.158 4 P CA 3.237 66.351 63.100 0.024 0.000 0.887 4 P CB 0.021 31.733 31.700 0.021 0.000 0.792 5 L N -3.687 117.552 121.223 0.027 0.000 1.971 5 L HA -0.427 3.932 4.340 0.031 0.000 0.215 5 L C 2.181 179.075 176.870 0.039 0.000 1.072 5 L CA 3.517 58.375 54.840 0.030 0.000 0.758 5 L CB -0.623 41.452 42.059 0.026 0.000 0.889 5 L HN -0.080 8.164 8.230 0.023 0.000 0.433 6 D N -1.744 118.677 120.400 0.036 0.000 2.123 6 D HA -0.358 4.309 4.640 0.045 0.000 0.196 6 D C 2.361 178.689 176.300 0.047 0.000 0.992 6 D CA 3.374 57.398 54.000 0.040 0.000 0.833 6 D CB -0.095 40.723 40.800 0.031 0.000 0.954 6 D HN -0.395 7.918 8.370 0.030 0.075 0.455 7 Q N -0.119 119.706 119.800 0.042 0.000 2.020 7 Q HA -0.318 4.049 4.340 0.046 0.000 0.202 7 Q C 2.212 178.247 176.000 0.059 0.000 0.982 7 Q CA 2.815 58.645 55.803 0.046 0.000 0.838 7 Q CB -0.422 28.338 28.738 0.037 0.000 0.899 7 Q HN 0.234 8.525 8.270 0.036 0.000 0.423 8 A N -0.143 122.711 122.820 0.056 0.000 1.902 8 A HA -0.276 4.084 4.320 0.067 0.000 0.217 8 A C 2.180 179.816 177.584 0.086 0.000 1.181 8 A CA 3.058 55.133 52.037 0.064 0.000 0.623 8 A CB -0.893 18.137 19.000 0.050 0.000 0.818 8 A HN 0.176 8.247 8.150 0.047 0.107 0.443 9 I N -1.863 118.759 120.570 0.087 0.000 2.118 9 I HA -0.654 3.597 4.170 0.136 0.000 0.241 9 I C 1.815 178.020 176.117 0.146 0.000 1.070 9 I CA 4.088 65.460 61.300 0.121 0.000 1.327 9 I CB -0.440 37.623 38.000 0.105 0.000 1.034 9 I HN 0.566 8.710 8.210 0.070 0.108 0.405 10 G N -0.725 108.141 108.800 0.109 0.000 2.513 10 G HA2 -0.422 3.599 3.960 0.101 0.000 0.219 10 G HA3 -0.422 3.618 3.960 0.079 -0.032 0.219 10 G C 1.129 176.106 174.900 0.129 0.000 1.160 10 G CA 2.268 47.430 45.100 0.103 0.000 0.767 10 G HN 0.208 8.381 8.290 0.086 0.169 0.571 11 L N 2.095 123.392 121.223 0.123 0.000 1.970 11 L HA -0.451 3.966 4.340 0.129 0.000 0.212 11 L C 2.123 179.115 176.870 0.203 0.000 1.071 11 L CA 3.481 58.404 54.840 0.139 0.000 0.751 11 L CB -0.090 42.037 42.059 0.112 0.000 0.889 11 L HN 0.218 8.331 8.230 0.104 0.179 0.432 12 L N -1.421 119.936 121.223 0.223 0.000 2.042 12 L HA -0.323 4.219 4.340 0.336 0.000 0.210 12 L C 3.001 180.159 176.870 0.480 0.000 1.076 12 L CA 3.726 58.760 54.840 0.323 0.000 0.749 12 L CB -0.566 41.630 42.059 0.229 0.000 0.893 12 L HN -0.120 8.216 8.230 0.177 0.000 0.432 13 I N -0.824 119.995 120.570 0.414 0.000 2.127 13 I HA -0.617 3.869 4.170 0.526 0.000 0.241 13 I C 1.787 178.121 176.117 0.361 0.000 1.075 13 I CA 4.599 66.132 61.300 0.388 0.000 1.334 13 I CB -0.676 37.441 38.000 0.194 0.000 1.040 13 I HN 0.635 9.039 8.210 0.323 0.000 0.405 14 G N -0.135 108.819 108.800 0.257 0.000 2.446 14 G HA2 -0.377 3.684 3.960 0.167 0.000 0.217 14 G HA3 -0.377 3.671 3.960 0.145 0.000 0.217 14 G C 1.455 176.499 174.900 0.241 0.000 1.168 14 G CA 2.280 47.499 45.100 0.198 0.000 0.771 14 G HN 0.363 8.673 8.290 0.220 0.112 0.551 15 I N 2.247 122.986 120.570 0.281 0.000 2.118 15 I HA -0.487 3.853 4.170 0.284 0.000 0.241 15 I C 1.805 178.129 176.117 0.345 0.000 1.070 15 I CA 2.920 64.412 61.300 0.319 0.000 1.327 15 I CB -0.946 37.263 38.000 0.347 0.000 1.034 15 I HN 0.279 8.656 8.210 0.277 0.000 0.405 16 F N 0.790 120.810 119.950 0.117 0.000 2.025 16 F HA -0.555 3.702 4.527 -0.450 0.000 0.297 16 F C 1.942 177.755 175.800 0.021 0.000 1.132 16 F CA 3.687 61.586 58.000 -0.168 0.000 1.191 16 F CB -0.107 38.771 39.000 -0.203 0.000 0.963 16 F HN -0.052 8.490 8.300 0.514 0.066 0.481 17 H N 1.001 120.139 119.070 0.114 0.000 2.387 17 H HA -0.379 4.081 4.556 -0.160 0.000 0.299 17 H C 2.822 178.090 175.328 -0.100 0.000 1.099 17 H CA 2.974 59.000 56.048 -0.036 0.000 1.315 17 H CB -0.125 29.667 29.762 0.049 0.000 1.380 17 H HN 0.404 8.971 8.280 0.479 0.000 0.513 18 K N -0.775 119.707 120.400 0.136 0.000 2.127 18 K HA -0.377 3.896 4.320 -0.078 0.000 0.208 18 K C 1.453 177.865 176.600 -0.313 0.000 1.047 18 K CA 2.982 59.234 56.287 -0.059 0.000 0.927 18 K CB -0.106 32.388 32.500 -0.009 0.000 0.716 18 K HN 0.108 8.463 8.250 0.196 0.013 0.450 19 Y N -3.644 116.588 120.300 -0.112 0.000 2.351 19 Y HA -0.039 4.443 4.550 -0.114 0.000 0.291 19 Y C 1.880 177.609 175.900 -0.286 0.000 1.153 19 Y CA 2.581 60.577 58.100 -0.174 0.000 1.193 19 Y CB 1.353 39.707 38.460 -0.177 0.000 1.187 19 Y HN -0.329 7.881 8.280 0.104 0.133 0.524 20 S N 2.093 117.563 115.700 -0.382 0.000 2.387 20 S HA -0.449 3.713 4.470 -0.512 0.000 0.230 20 S C 2.707 177.040 174.600 -0.444 0.000 1.035 20 S CA 3.447 61.276 58.200 -0.619 0.000 1.014 20 S CB -0.244 62.143 63.200 -1.355 0.000 0.836 20 S HN 0.481 8.512 8.310 -0.466 0.000 0.466 21 G N 1.543 110.132 108.800 -0.351 0.000 2.547 21 G HA2 -0.347 3.374 3.960 -0.399 0.000 0.221 21 G HA3 -0.347 3.730 3.960 0.085 -0.067 0.221 21 G C 0.889 175.700 174.900 -0.147 0.000 1.140 21 G CA 2.139 47.120 45.100 -0.199 0.000 0.760 21 G HN 0.196 8.192 8.290 -0.254 0.142 0.583 22 K N 0.158 120.474 120.400 -0.139 0.000 2.288 22 K HA -0.132 4.137 4.320 -0.086 0.000 0.201 22 K C 1.584 178.115 176.600 -0.114 0.000 1.048 22 K CA 1.973 58.194 56.287 -0.109 0.000 0.956 22 K CB 0.020 32.459 32.500 -0.100 0.000 0.746 22 K HN -0.193 7.829 8.250 -0.156 0.134 0.461 23 E N -2.853 117.253 120.200 -0.156 0.000 2.502 23 E HA 0.006 4.293 4.350 -0.104 0.000 0.194 23 E C 0.931 177.449 176.600 -0.137 0.000 1.062 23 E CA -0.456 55.859 56.400 -0.142 0.000 0.867 23 E CB -0.317 29.279 29.700 -0.173 0.000 0.888 23 E HN -0.202 7.862 8.360 -0.203 0.175 0.510 24 G N 0.432 109.145 108.800 -0.144 0.000 4.754 24 G HA2 -0.497 3.401 3.960 -0.104 0.000 0.222 24 G HA3 -0.497 3.411 3.960 -0.087 0.000 0.222 24 G C 0.065 174.860 174.900 -0.174 0.000 1.377 24 G CA 1.207 46.234 45.100 -0.122 0.000 0.942 24 G HN -0.481 7.642 8.290 -0.151 0.077 0.671 25 D N 5.846 126.146 120.400 -0.167 0.000 2.671 25 D HA 0.116 4.621 4.640 -0.224 0.000 0.228 25 D C 0.330 176.377 176.300 -0.421 0.000 1.102 25 D CA -1.797 52.072 54.000 -0.219 0.000 1.044 25 D CB -1.474 39.291 40.800 -0.059 0.000 1.113 25 D HN -0.137 8.095 8.370 -0.128 0.061 0.480 26 K N 0.107 120.126 120.400 -0.635 0.000 2.616 26 K HA -0.136 4.034 4.320 -0.490 -0.144 0.192 26 K C 0.037 176.312 176.600 -0.543 0.000 1.031 26 K CA 1.347 57.266 56.287 -0.614 0.000 1.004 26 K CB -1.161 30.977 32.500 -0.605 0.000 0.810 26 K HN -0.156 7.682 8.250 -0.561 0.076 0.497 27 H N -2.839 116.243 119.070 0.018 0.000 2.547 27 H HA 0.001 4.723 4.556 0.277 0.000 0.272 27 H C -0.324 175.207 175.328 0.338 0.000 0.989 27 H CA 1.722 57.881 56.048 0.186 0.000 1.214 27 H CB 0.139 29.952 29.762 0.084 0.000 1.389 27 H HN -0.461 7.003 8.280 -1.174 0.112 0.577 28 T N -4.398 110.240 114.554 0.140 0.000 2.907 28 T HA 0.920 5.603 4.350 0.348 -0.124 0.290 28 T C -1.599 173.048 174.700 -0.090 0.000 1.066 28 T CA -2.355 59.832 62.100 0.145 0.000 1.012 28 T CB 3.397 72.313 68.868 0.081 0.000 1.184 28 T HN -0.141 7.873 8.240 -0.095 0.169 0.522 29 L N -6.764 114.424 121.223 -0.058 0.000 2.947 29 L HA 0.494 4.747 4.340 -0.145 0.000 0.272 29 L C -2.411 174.418 176.870 -0.069 0.000 1.071 29 L CA -1.106 53.650 54.840 -0.140 0.000 0.987 29 L CB 1.764 43.650 42.059 -0.288 0.000 1.577 29 L HN 0.719 8.980 8.230 0.051 0.000 0.373 30 S N -2.809 112.840 115.700 -0.085 0.000 2.705 30 S HA 0.603 5.155 4.470 -0.064 -0.121 0.280 30 S C 0.880 175.424 174.600 -0.094 0.000 1.174 30 S CA -1.681 56.476 58.200 -0.072 0.000 0.823 30 S CB 3.242 66.412 63.200 -0.050 0.000 1.162 30 S HN 0.411 8.982 8.310 -0.101 -0.322 0.487 31 K N 2.045 122.394 120.400 -0.085 0.000 2.091 31 K HA -0.574 3.985 4.320 -0.102 -0.300 0.225 31 K C 1.459 178.018 176.600 -0.068 0.000 1.028 31 K CA 4.406 60.647 56.287 -0.076 0.000 0.965 31 K CB -0.309 32.168 32.500 -0.039 0.000 0.786 31 K HN 0.434 8.900 8.250 -0.072 -0.259 0.459 32 K N -1.830 118.542 120.400 -0.047 0.000 2.009 32 K HA -0.341 3.965 4.320 -0.022 0.000 0.210 32 K C 2.405 178.973 176.600 -0.053 0.000 1.049 32 K CA 3.092 59.360 56.287 -0.033 0.000 0.929 32 K CB -0.535 31.954 32.500 -0.017 0.000 0.714 32 K HN 0.078 8.303 8.250 -0.041 0.000 0.440 33 E N -0.641 119.518 120.200 -0.069 0.000 2.110 33 E HA -0.232 4.220 4.350 -0.058 -0.137 0.193 33 E C 2.789 179.262 176.600 -0.212 0.000 0.988 33 E CA 3.258 59.595 56.400 -0.106 0.000 0.804 33 E CB -0.497 29.152 29.700 -0.085 0.000 0.745 33 E HN -0.521 7.799 8.360 -0.066 0.000 0.458 34 L N -0.576 120.539 121.223 -0.179 0.000 2.017 34 L HA -0.446 3.785 4.340 -0.182 0.000 0.208 34 L C 1.908 178.722 176.870 -0.094 0.000 1.073 34 L CA 3.426 58.142 54.840 -0.208 0.000 0.745 34 L CB -0.474 41.340 42.059 -0.408 0.000 0.894 34 L HN 0.304 8.260 8.230 -0.154 0.182 0.432 35 K N -0.970 119.398 120.400 -0.054 0.000 2.032 35 K HA -0.454 3.917 4.320 0.084 0.000 0.209 35 K C 2.370 178.947 176.600 -0.037 0.000 1.048 35 K CA 3.925 60.218 56.287 0.010 0.000 0.927 35 K CB -0.373 32.136 32.500 0.015 0.000 0.712 35 K HN 0.222 8.427 8.250 -0.075 0.000 0.441 36 E N -0.066 120.070 120.200 -0.107 0.000 2.033 36 E HA -0.387 3.926 4.350 -0.062 0.000 0.199 36 E C 2.301 178.708 176.600 -0.321 0.000 1.011 36 E CA 3.136 59.432 56.400 -0.173 0.000 0.815 36 E CB -0.092 29.500 29.700 -0.179 0.000 0.755 36 E HN -0.136 8.163 8.360 -0.102 0.000 0.451 37 L N -0.439 120.457 121.223 -0.545 0.000 1.963 37 L HA -0.374 3.715 4.340 -0.743 -0.195 0.220 37 L C 2.760 179.575 176.870 -0.093 0.000 1.076 37 L CA 3.338 57.906 54.840 -0.452 0.000 0.772 37 L CB -0.031 41.879 42.059 -0.248 0.000 0.892 37 L HN 0.345 8.127 8.230 -0.554 0.117 0.435 38 I N -2.187 118.402 120.570 0.032 0.000 2.142 38 I HA -0.652 3.586 4.170 0.113 0.000 0.240 38 I C 1.702 177.855 176.117 0.059 0.000 1.078 38 I CA 3.727 65.089 61.300 0.103 0.000 1.343 38 I CB -0.152 37.967 38.000 0.198 0.000 1.046 38 I HN 0.079 8.314 8.210 0.043 0.000 0.405 39 Q N -0.604 119.219 119.800 0.038 0.000 2.084 39 Q HA -0.434 3.934 4.340 0.046 0.000 0.202 39 Q C 2.055 178.081 176.000 0.042 0.000 0.978 39 Q CA 3.289 59.115 55.803 0.038 0.000 0.844 39 Q CB 0.133 28.890 28.738 0.031 0.000 0.898 39 Q HN -0.010 8.276 8.270 0.027 0.000 0.426 40 K N -1.649 118.772 120.400 0.036 0.000 2.005 40 K HA -0.249 4.115 4.320 0.073 0.000 0.206 40 K C 2.200 178.851 176.600 0.085 0.000 1.044 40 K CA 2.597 58.928 56.287 0.073 0.000 0.942 40 K CB 0.068 32.645 32.500 0.128 0.000 0.727 40 K HN 0.057 8.199 8.250 -0.002 0.107 0.439 41 E N -3.773 116.479 120.200 0.086 0.000 2.358 41 E HA -0.072 4.349 4.350 0.118 0.000 0.195 41 E C 0.995 177.653 176.600 0.096 0.000 1.010 41 E CA 0.825 57.292 56.400 0.110 0.000 0.856 41 E CB 0.469 30.255 29.700 0.144 0.000 0.795 41 E HN -0.313 8.077 8.360 0.049 0.000 0.504 42 L N 1.685 122.959 121.223 0.084 0.000 2.314 42 L HA 0.258 4.649 4.340 0.084 0.000 0.275 42 L C -0.333 176.576 176.870 0.066 0.000 1.068 42 L CA -1.076 53.813 54.840 0.083 0.000 0.894 42 L CB -0.374 41.743 42.059 0.097 0.000 1.275 42 L HN -0.258 7.994 8.230 0.076 0.024 0.432 43 T N 2.167 116.756 114.554 0.057 0.000 4.508 43 T HA -0.057 4.320 4.350 0.044 0.000 0.232 43 T C -0.239 174.480 174.700 0.032 0.000 1.027 43 T CA 0.381 62.507 62.100 0.044 0.000 0.999 43 T CB -1.605 67.288 68.868 0.042 0.000 1.402 43 T HN 0.529 8.805 8.240 0.060 0.000 1.003 44 I N 1.396 121.986 120.570 0.033 0.000 2.364 44 I HA -0.180 3.994 4.170 0.006 0.000 0.241 44 I C 1.364 177.488 176.117 0.011 0.000 1.082 44 I CA 1.732 63.043 61.300 0.019 0.000 1.401 44 I CB 0.811 38.829 38.000 0.031 0.000 1.126 44 I HN 0.138 8.295 8.210 0.044 0.080 0.429 45 G N -1.299 107.512 108.800 0.019 0.000 4.825 45 G HA2 -0.508 3.462 3.960 0.018 0.000 0.224 45 G HA3 -0.508 3.458 3.960 0.011 0.000 0.224 45 G C 0.052 174.957 174.900 0.008 0.000 1.356 45 G CA 1.114 46.222 45.100 0.014 0.000 0.966 45 G HN 0.420 8.726 8.290 0.027 0.000 0.690 46 S N 5.016 120.716 115.700 -0.001 0.000 3.829 46 S HA -0.056 4.412 4.470 -0.003 0.000 0.250 46 S C -0.231 174.365 174.600 -0.007 0.000 1.263 46 S CA -0.700 57.495 58.200 -0.007 0.000 0.955 46 S CB -0.993 62.197 63.200 -0.017 0.000 1.611 46 S HN -0.263 7.985 8.310 -0.004 0.060 0.483 47 K N 3.626 124.030 120.400 0.006 0.000 2.216 47 K HA -0.407 4.132 4.320 0.032 -0.200 0.252 47 K C 0.270 176.879 176.600 0.014 0.000 1.335 47 K CA 0.208 56.506 56.287 0.018 0.000 1.323 47 K CB -1.865 30.646 32.500 0.017 0.000 0.776 47 K HN -0.107 8.099 8.250 0.009 0.049 0.491 48 L N 4.906 126.137 121.223 0.013 0.000 2.562 48 L HA -0.188 4.119 4.340 -0.055 0.000 0.271 48 L C 1.242 178.131 176.870 0.031 0.000 1.167 48 L CA 1.093 55.915 54.840 -0.030 0.000 0.917 48 L CB -0.806 41.144 42.059 -0.183 0.000 1.187 48 L HN 0.028 8.268 8.230 0.017 0.000 0.482 49 Q N 4.044 123.846 119.800 0.004 0.000 1.907 49 Q HA -0.547 3.793 4.340 0.001 0.000 0.186 49 Q C -0.618 175.398 176.000 0.026 0.000 2.907 49 Q CA 2.746 58.559 55.803 0.017 0.000 0.280 49 Q CB -0.699 28.057 28.738 0.029 0.000 0.444 49 Q HN 0.562 8.821 8.270 -0.018 0.000 0.393 50 D N -3.564 116.864 120.400 0.045 0.000 1.698 50 D HA -0.064 4.582 4.640 0.010 0.000 0.570 50 D C 0.465 176.768 176.300 0.005 0.000 0.983 50 D CA 1.244 55.256 54.000 0.019 0.000 1.141 50 D CB 1.133 41.938 40.800 0.008 0.000 1.773 50 D HN -0.019 8.356 8.370 0.088 0.047 0.504 51 A N 1.362 124.194 122.820 0.020 0.000 1.893 51 A HA -0.524 3.728 4.320 -0.114 0.000 0.222 51 A C 1.084 178.586 177.584 -0.136 0.000 1.309 51 A CA 4.291 56.282 52.037 -0.076 0.000 0.681 51 A CB -0.526 18.410 19.000 -0.106 0.000 0.842 51 A HN 0.346 8.942 8.150 0.065 -0.407 0.468 52 E N -2.131 118.036 120.200 -0.054 0.000 2.110 52 E HA -0.353 3.870 4.350 -0.212 0.000 0.193 52 E C 2.125 178.680 176.600 -0.075 0.000 0.988 52 E CA 2.817 59.166 56.400 -0.085 0.000 0.804 52 E CB -0.076 29.652 29.700 0.047 0.000 0.745 52 E HN -0.117 8.298 8.360 0.091 0.000 0.458 53 I N -0.130 120.421 120.570 -0.032 0.000 2.142 53 I HA -0.433 3.732 4.170 -0.008 0.000 0.240 53 I C 2.025 178.119 176.117 -0.038 0.000 1.078 53 I CA 3.297 64.585 61.300 -0.020 0.000 1.343 53 I CB -0.535 37.461 38.000 -0.005 0.000 1.046 53 I HN -0.387 7.679 8.210 -0.014 0.136 0.405 54 V N 0.763 120.642 119.914 -0.058 0.000 2.332 54 V HA -0.582 3.517 4.120 -0.035 0.000 0.248 54 V C 1.941 177.975 176.094 -0.101 0.000 1.055 54 V CA 5.020 67.281 62.300 -0.066 0.000 1.038 54 V CB -0.736 31.045 31.823 -0.071 0.000 0.651 54 V HN 0.446 8.603 8.190 -0.055 0.000 0.450 55 K N -0.402 119.867 120.400 -0.218 0.000 2.009 55 K HA -0.254 3.835 4.320 -0.385 0.000 0.210 55 K C 2.805 179.368 176.600 -0.062 0.000 1.049 55 K CA 2.058 58.103 56.287 -0.404 0.000 0.929 55 K CB -0.996 30.947 32.500 -0.928 0.000 0.714 55 K HN 0.072 8.005 8.250 -0.230 0.179 0.440 56 L N -0.705 120.510 121.223 -0.012 0.000 2.042 56 L HA -0.526 3.927 4.340 0.188 0.000 0.210 56 L C 2.121 179.043 176.870 0.087 0.000 1.076 56 L CA 3.337 58.232 54.840 0.091 0.000 0.749 56 L CB -0.350 41.738 42.059 0.049 0.000 0.893 56 L HN 0.266 8.449 8.230 -0.079 0.000 0.432 57 M N -2.376 117.251 119.600 0.045 0.000 2.062 57 M HA -0.365 4.140 4.480 0.042 0.000 0.259 57 M C 2.679 179.017 176.300 0.063 0.000 1.076 57 M CA 1.035 56.360 55.300 0.042 0.000 1.122 57 M CB -1.644 30.967 32.600 0.019 0.000 1.312 57 M HN 0.166 8.465 8.290 0.015 0.000 0.412 58 D N 0.045 120.484 120.400 0.065 0.000 2.157 58 D HA -0.434 4.241 4.640 0.058 0.000 0.191 58 D C 1.876 178.260 176.300 0.139 0.000 1.004 58 D CA 3.724 57.777 54.000 0.088 0.000 0.854 58 D CB -0.064 40.784 40.800 0.079 0.000 0.936 58 D HN 0.193 8.479 8.370 0.036 0.106 0.446 59 D N -0.317 120.223 120.400 0.233 0.000 2.191 59 D HA -0.376 4.373 4.640 0.181 0.000 0.190 59 D C 2.350 178.692 176.300 0.070 0.000 1.007 59 D CA 3.302 57.413 54.000 0.186 0.000 0.865 59 D CB 0.020 40.947 40.800 0.212 0.000 0.929 59 D HN -0.014 8.518 8.370 0.280 0.006 0.447 60 L N -2.784 118.477 121.223 0.062 0.000 2.012 60 L HA -0.330 4.023 4.340 0.022 0.000 0.210 60 L C 2.396 179.283 176.870 0.028 0.000 1.073 60 L CA 3.233 58.093 54.840 0.034 0.000 0.748 60 L CB -1.302 40.776 42.059 0.031 0.000 0.891 60 L HN -0.164 8.098 8.230 0.078 0.014 0.431 61 D N -1.245 119.176 120.400 0.035 0.000 2.103 61 D HA -0.258 4.394 4.640 0.021 0.000 0.199 61 D C 1.695 178.011 176.300 0.027 0.000 0.978 61 D CA 2.848 56.865 54.000 0.028 0.000 0.829 61 D CB 0.298 41.115 40.800 0.028 0.000 0.981 61 D HN -0.398 7.910 8.370 0.047 0.090 0.464 62 R N -2.251 118.273 120.500 0.040 0.000 2.119 62 R HA -0.289 4.072 4.340 0.034 0.000 0.246 62 R C 1.583 177.890 176.300 0.011 0.000 1.146 62 R CA 2.670 58.792 56.100 0.035 0.000 0.962 62 R CB 0.013 30.352 30.300 0.066 0.000 0.863 62 R HN 0.062 8.260 8.270 0.058 0.107 0.442 63 N N -3.037 115.663 118.700 0.000 0.000 2.245 63 N HA 0.013 4.835 4.740 -0.014 -0.090 0.185 63 N C 0.377 175.886 175.510 -0.002 0.000 1.036 63 N CA 2.257 55.300 53.050 -0.012 0.000 0.857 63 N CB 1.585 40.054 38.487 -0.029 0.000 1.015 63 N HN -0.278 8.099 8.380 0.007 0.007 0.436 64 K N -3.929 116.472 120.400 0.002 0.000 10.999 64 K HA -0.463 3.922 4.320 0.005 -0.061 0.527 64 K C -0.040 176.560 176.600 0.000 0.000 0.419 64 K CA 3.195 59.484 56.287 0.004 0.000 1.889 64 K CB -1.756 30.748 32.500 0.007 0.000 0.812 64 K HN 0.530 8.677 8.250 0.005 0.106 1.235 65 D N -0.502 119.897 120.400 -0.000 0.000 2.712 65 D HA 0.262 4.900 4.640 -0.004 0.000 0.300 65 D C -1.372 174.927 176.300 -0.001 0.000 1.521 65 D CA -0.405 53.594 54.000 -0.002 0.000 0.790 65 D CB 1.912 42.712 40.800 0.000 0.000 1.155 65 D HN -0.015 8.325 8.370 0.001 0.031 0.456 66 Q N -0.529 119.270 119.800 -0.002 0.000 2.375 66 Q HA 0.274 4.615 4.340 0.002 0.000 0.271 66 Q C -1.138 174.860 176.000 -0.003 0.000 1.074 66 Q CA -0.879 54.925 55.803 0.001 0.000 0.808 66 Q CB 2.352 31.094 28.738 0.006 0.000 1.327 66 Q HN -0.083 8.060 8.270 -0.003 0.125 0.441 67 E N 2.124 122.325 120.200 0.001 0.000 2.404 67 E HA -0.005 4.423 4.350 -0.012 -0.085 0.261 67 E C -0.158 176.455 176.600 0.021 0.000 1.074 67 E CA 0.231 56.633 56.400 0.003 0.000 0.917 67 E CB 0.551 30.255 29.700 0.006 0.000 0.965 67 E HN 0.129 8.492 8.360 0.005 0.000 0.433 68 V N -1.145 118.788 119.914 0.032 0.000 2.630 68 V HA 0.417 4.570 4.120 0.056 0.000 0.305 68 V C -1.216 174.965 176.094 0.144 0.000 1.046 68 V CA -2.970 59.370 62.300 0.065 0.000 0.934 68 V CB 2.666 34.512 31.823 0.038 0.000 1.003 68 V HN 0.789 8.887 8.190 0.021 0.105 0.451 69 N N 2.808 121.603 118.700 0.159 0.000 2.413 69 N HA 0.142 5.205 4.740 0.311 -0.137 0.266 69 N C 0.832 176.492 175.510 0.250 0.000 1.238 69 N CA -1.091 52.102 53.050 0.237 0.000 0.972 69 N CB 1.192 39.785 38.487 0.176 0.000 1.210 69 N HN -0.277 8.170 8.380 0.111 0.000 0.547 70 F N 0.615 120.571 119.950 0.009 0.000 2.039 70 F HA -0.508 3.340 4.527 -1.132 0.000 0.296 70 F C 1.467 177.199 175.800 -0.114 0.000 1.119 70 F CA 5.075 62.824 58.000 -0.418 0.000 1.211 70 F CB 0.248 38.983 39.000 -0.442 0.000 0.956 70 F HN -0.099 8.443 8.300 0.404 0.000 0.496 71 Q N -2.122 117.592 119.800 -0.144 0.000 2.124 71 Q HA -0.362 3.670 4.340 -0.514 0.000 0.202 71 Q C 2.571 178.461 176.000 -0.183 0.000 0.977 71 Q CA 3.321 58.976 55.803 -0.247 0.000 0.850 71 Q CB -0.603 28.100 28.738 -0.058 0.000 0.901 71 Q HN -0.095 8.379 8.270 0.103 -0.142 0.429 72 E N 0.073 120.239 120.200 -0.057 0.000 2.150 72 E HA -0.228 4.100 4.350 -0.036 0.000 0.193 72 E C 2.654 179.248 176.600 -0.009 0.000 0.985 72 E CA 2.558 58.946 56.400 -0.019 0.000 0.814 72 E CB -0.507 29.207 29.700 0.024 0.000 0.752 72 E HN -0.313 8.375 8.360 -0.003 -0.330 0.466 73 Y N 2.233 122.454 120.300 -0.131 0.000 2.114 73 Y HA -0.451 4.034 4.550 -0.109 0.000 0.284 73 Y C 1.401 177.214 175.900 -0.144 0.000 1.143 73 Y CA 3.355 61.387 58.100 -0.113 0.000 1.135 73 Y CB -0.079 38.388 38.460 0.011 0.000 0.980 73 Y HN 0.189 8.441 8.280 0.105 0.091 0.499 74 I N -1.778 118.357 120.570 -0.725 0.000 2.194 74 I HA -0.578 2.953 4.170 -1.064 0.000 0.246 74 I C 2.189 178.066 176.117 -0.401 0.000 1.093 74 I CA 3.119 63.958 61.300 -0.769 0.000 1.355 74 I CB -1.597 35.983 38.000 -0.701 0.000 1.046 74 I HN 0.505 8.272 8.210 -0.560 0.106 0.413 75 T N 2.016 116.427 114.554 -0.239 0.000 2.737 75 T HA -0.399 3.870 4.350 -0.135 0.000 0.269 75 T C 1.596 176.268 174.700 -0.045 0.000 1.040 75 T CA 5.083 67.112 62.100 -0.118 0.000 1.142 75 T CB -0.546 68.285 68.868 -0.061 0.000 0.861 75 T HN 0.395 8.380 8.240 -0.240 0.111 0.456 76 F N 2.635 122.458 119.950 -0.213 0.000 2.069 76 F HA -0.388 4.059 4.527 -0.133 0.000 0.298 76 F C 1.534 177.198 175.800 -0.228 0.000 1.113 76 F CA 4.484 62.378 58.000 -0.177 0.000 1.214 76 F CB -0.174 38.756 39.000 -0.117 0.000 0.978 76 F HN -0.249 7.935 8.300 0.037 0.138 0.474 77 L N -2.995 118.155 121.223 -0.122 0.000 2.056 77 L HA -0.401 3.805 4.340 -0.222 0.000 0.207 77 L C 2.301 179.029 176.870 -0.237 0.000 1.078 77 L CA 2.719 57.425 54.840 -0.224 0.000 0.749 77 L CB -0.739 41.148 42.059 -0.287 0.000 0.901 77 L HN -0.837 7.199 8.230 -0.187 0.081 0.433 78 G N -1.789 106.886 108.800 -0.209 0.000 2.418 78 G HA2 -0.392 3.473 3.960 -0.158 0.000 0.217 78 G HA3 -0.392 3.476 3.960 -0.153 0.000 0.217 78 G C 0.617 175.412 174.900 -0.176 0.000 1.158 78 G CA 2.067 47.064 45.100 -0.172 0.000 0.771 78 G HN 0.488 8.538 8.290 -0.220 0.108 0.545 79 A N 2.568 125.280 122.820 -0.180 0.000 1.877 79 A HA -0.203 4.028 4.320 -0.147 0.000 0.216 79 A C 1.539 178.956 177.584 -0.278 0.000 1.186 79 A CA 2.842 54.766 52.037 -0.189 0.000 0.620 79 A CB -0.738 18.166 19.000 -0.161 0.000 0.822 79 A HN 0.245 8.187 8.150 -0.162 0.111 0.443 80 L N -0.488 120.497 121.223 -0.396 0.000 1.978 80 L HA -0.510 3.491 4.340 -0.565 0.000 0.218 80 L C 1.365 177.814 176.870 -0.701 0.000 1.075 80 L CA 3.690 58.175 54.840 -0.591 0.000 0.767 80 L CB -0.425 41.254 42.059 -0.634 0.000 0.890 80 L HN -0.006 7.995 8.230 -0.382 0.000 0.434 81 A N -1.687 120.838 122.820 -0.491 0.000 1.873 81 A HA -0.483 3.643 4.320 -0.323 0.000 0.218 81 A C 2.184 179.676 177.584 -0.153 0.000 1.193 81 A CA 3.103 54.965 52.037 -0.292 0.000 0.629 81 A CB -0.797 18.114 19.000 -0.149 0.000 0.826 81 A HN 0.229 8.034 8.150 -0.392 0.110 0.447 82 M N -1.168 118.347 119.600 -0.142 0.000 2.065 82 M HA -0.466 3.988 4.480 -0.044 0.000 0.259 82 M C 2.528 178.793 176.300 -0.058 0.000 1.069 82 M CA 4.420 59.672 55.300 -0.079 0.000 1.110 82 M CB 0.315 32.867 32.600 -0.080 0.000 1.328 82 M HN -0.109 7.971 8.290 -0.171 0.108 0.405 83 I N -2.452 118.056 120.570 -0.105 0.000 2.179 83 I HA -0.484 3.665 4.170 -0.034 0.000 0.242 83 I C 2.374 178.520 176.117 0.049 0.000 1.088 83 I CA 3.825 65.093 61.300 -0.054 0.000 1.357 83 I CB -0.030 37.914 38.000 -0.093 0.000 1.051 83 I HN 0.144 8.249 8.210 -0.174 0.000 0.409 84 Y N -3.897 116.368 120.300 -0.059 0.000 2.243 84 Y HA -0.116 4.514 4.550 -0.043 -0.106 0.293 84 Y C 1.001 176.878 175.900 -0.038 0.000 1.124 84 Y CA -0.927 57.144 58.100 -0.048 0.000 1.159 84 Y CB -0.473 37.957 38.460 -0.050 0.000 1.008 84 Y HN -0.201 8.026 8.280 -0.088 0.000 0.527 85 N N 2.043 120.918 118.700 0.292 0.000 3.178 85 N HA -0.018 4.780 4.740 0.097 0.000 0.300 85 N C 0.072 175.621 175.510 0.064 0.000 1.242 85 N CA 0.612 53.743 53.050 0.135 0.000 1.192 85 N CB -1.781 36.776 38.487 0.117 0.000 1.463 85 N HN 0.217 8.661 8.380 0.282 0.105 0.539 86 E N 1.982 122.213 120.200 0.052 0.000 2.136 86 E HA -0.522 3.964 4.350 0.020 -0.125 0.202 86 E C 1.829 178.436 176.600 0.012 0.000 1.019 86 E CA 3.512 59.927 56.400 0.024 0.000 0.819 86 E CB -0.247 29.463 29.700 0.018 0.000 0.739 86 E HN -0.141 8.185 8.360 0.066 0.074 0.458 87 A N -0.048 122.779 122.820 0.013 0.000 1.923 87 A HA -0.290 4.032 4.320 0.003 0.000 0.222 87 A C 2.476 180.062 177.584 0.002 0.000 1.258 87 A CA 2.634 54.675 52.037 0.007 0.000 0.670 87 A CB -1.014 17.992 19.000 0.009 0.000 0.834 87 A HN 0.062 8.208 8.150 0.017 0.015 0.470 88 L N -3.037 118.188 121.223 0.003 0.000 2.261 88 L HA -0.351 3.986 4.340 -0.005 0.000 0.216 88 L C 2.069 178.932 176.870 -0.012 0.000 1.114 88 L CA 2.171 57.007 54.840 -0.005 0.000 0.777 88 L CB -0.279 41.775 42.059 -0.010 0.000 0.910 88 L HN 0.151 8.272 8.230 0.011 0.116 0.440 89 K N -3.269 117.124 120.400 -0.011 0.000 2.366 89 K HA -0.132 4.177 4.320 -0.019 0.000 0.198 89 K C 0.825 177.418 176.600 -0.011 0.000 1.044 89 K CA 0.135 56.413 56.287 -0.015 0.000 0.973 89 K CB 0.467 32.958 32.500 -0.016 0.000 0.767 89 K HN -0.060 8.028 8.250 -0.006 0.159 0.475 90 G N 0.000 108.796 108.800 -0.007 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 90 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 90 G HN 0.000 8.116 8.290 -0.006 0.171 0.925