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 1v38_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRRE NHQTIQEFLE RIHLQEYTST LLLNGYETLD DLKDIKESHL DATA SEQUENCE IELNIADPED RARLLSAAES LLSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.972 3.960 0.020 0.000 0.000 1 G C 0.000 174.909 174.900 0.015 0.000 0.000 1 G CA 0.000 45.109 45.100 0.016 0.000 0.000 2 S N 1.096 116.806 115.700 0.017 0.000 2.571 2 S HA -0.130 4.349 4.470 0.015 0.000 0.298 2 S C 0.392 174.999 174.600 0.012 0.000 1.280 2 S CA 0.145 58.354 58.200 0.015 0.000 1.052 2 S CB 1.156 64.365 63.200 0.016 0.000 0.799 2 S HN -0.207 8.115 8.310 0.020 0.000 0.501 3 S N 1.706 117.412 115.700 0.010 0.000 2.381 3 S HA -0.309 4.165 4.470 0.007 0.000 0.230 3 S C 0.486 175.090 174.600 0.008 0.000 1.052 3 S CA 1.840 60.045 58.200 0.008 0.000 1.068 3 S CB 0.109 63.313 63.200 0.007 0.000 0.918 3 S HN 0.013 8.330 8.310 0.010 0.000 0.448 4 G N 0.406 109.211 108.800 0.009 0.000 2.379 4 G HA2 0.090 4.054 3.960 0.007 0.000 0.327 4 G HA3 0.090 4.054 3.960 0.007 0.000 0.327 4 G C -1.218 173.688 174.900 0.010 0.000 1.145 4 G CA -0.921 44.183 45.100 0.008 0.000 0.905 4 G HN -0.419 7.877 8.290 0.009 -0.000 0.466 5 S N 2.387 118.093 115.700 0.009 0.000 2.579 5 S HA -0.021 4.456 4.470 0.013 0.000 0.275 5 S C 0.140 174.747 174.600 0.012 0.000 1.345 5 S CA 0.413 58.619 58.200 0.011 0.000 1.031 5 S CB 0.988 64.194 63.200 0.010 0.000 0.892 5 S HN 0.166 8.481 8.310 0.008 0.000 0.529 6 S N 4.676 120.385 115.700 0.014 0.000 2.891 6 S HA 0.265 4.742 4.470 0.012 0.000 0.247 6 S C -0.094 174.515 174.600 0.016 0.000 1.063 6 S CA 0.560 58.769 58.200 0.015 0.000 0.857 6 S CB 0.887 64.097 63.200 0.017 0.000 0.800 6 S HN 0.551 8.871 8.310 0.016 0.000 0.540 7 G N 1.413 110.225 108.800 0.019 0.000 2.649 7 G HA2 -0.022 3.947 3.960 0.015 0.000 0.078 7 G HA3 -0.022 3.951 3.960 0.021 0.000 0.078 7 G C -2.280 172.633 174.900 0.021 0.000 1.110 7 G CA -0.045 45.066 45.100 0.019 0.000 1.269 7 G HN -0.076 8.227 8.290 0.021 0.000 0.581 8 R N 0.590 121.106 120.500 0.026 0.000 2.888 8 R HA 0.241 4.592 4.340 0.019 0.000 0.264 8 R C -1.291 175.034 176.300 0.041 0.000 1.045 8 R CA -0.904 55.209 56.100 0.022 0.000 0.962 8 R CB 1.452 31.756 30.300 0.007 0.000 1.210 8 R HN -0.115 8.173 8.270 0.030 0.000 0.479 9 R N -1.187 119.325 120.500 0.018 0.000 2.795 9 R HA 0.227 4.647 4.340 0.134 0.000 0.275 9 R C -1.545 174.633 176.300 -0.204 0.000 0.981 9 R CA -1.251 54.861 56.100 0.018 0.000 0.917 9 R CB 2.119 32.475 30.300 0.094 0.000 1.202 9 R HN 0.259 8.528 8.270 -0.003 0.000 0.469 10 E N 2.720 122.520 120.200 -0.668 0.000 2.101 10 E HA 0.062 4.216 4.350 -0.327 0.000 0.260 10 E C -0.688 175.460 176.600 -0.753 0.000 0.897 10 E CA -0.621 55.393 56.400 -0.645 0.000 0.744 10 E CB 0.653 30.073 29.700 -0.466 0.000 1.140 10 E HN -0.003 7.669 8.360 -1.146 0.000 0.419 11 N N 0.938 119.450 118.700 -0.314 0.000 2.666 11 N HA -0.442 4.251 4.740 -0.080 0.000 0.248 11 N C -1.475 174.002 175.510 -0.056 0.000 1.118 11 N CA 1.321 54.285 53.050 -0.143 0.000 0.722 11 N CB -0.381 38.053 38.487 -0.087 0.000 1.050 11 N HN 0.441 8.687 8.380 -0.224 0.000 0.550 12 H N -2.277 116.794 119.070 0.003 0.000 2.668 12 H HA 0.019 4.571 4.556 -0.008 0.000 0.303 12 H C -0.532 174.801 175.328 0.008 0.000 1.074 12 H CA -0.401 55.647 56.048 -0.000 0.000 1.406 12 H CB 0.145 29.907 29.762 -0.001 0.000 1.442 12 H HN -0.421 7.681 8.280 -0.228 0.041 0.482 13 Q N 6.091 125.968 119.800 0.127 0.000 2.243 13 Q HA 0.189 4.585 4.340 0.095 0.000 0.252 13 Q C -1.218 174.830 176.000 0.079 0.000 0.909 13 Q CA -0.921 54.936 55.803 0.090 0.000 0.922 13 Q CB 1.603 30.385 28.738 0.074 0.000 1.215 13 Q HN 0.281 8.621 8.270 0.117 0.000 0.427 14 T N 3.532 118.147 114.554 0.101 0.000 2.922 14 T HA 0.129 4.525 4.350 0.076 0.000 0.285 14 T C 0.720 175.518 174.700 0.163 0.000 1.005 14 T CA -1.519 60.642 62.100 0.101 0.000 1.061 14 T CB 1.478 70.399 68.868 0.088 0.000 1.007 14 T HN 0.172 8.474 8.240 0.105 0.000 0.502 15 I N 5.306 125.976 120.570 0.166 0.000 2.226 15 I HA -0.470 3.973 4.170 0.456 0.000 0.245 15 I C 1.355 177.607 176.117 0.226 0.000 1.100 15 I CA 3.931 65.397 61.300 0.277 0.000 1.374 15 I CB 0.108 38.240 38.000 0.221 0.000 1.057 15 I HN 0.203 8.486 8.210 0.122 0.000 0.413 16 Q N -1.270 118.611 119.800 0.136 0.000 2.112 16 Q HA -0.434 3.947 4.340 0.069 0.000 0.206 16 Q C 2.455 178.495 176.000 0.065 0.000 0.987 16 Q CA 3.780 59.632 55.803 0.082 0.000 0.858 16 Q CB -0.572 28.201 28.738 0.059 0.000 0.905 16 Q HN -0.481 7.863 8.270 0.122 0.000 0.420 17 E N -1.189 119.067 120.200 0.094 0.000 2.170 17 E HA -0.194 4.179 4.350 0.038 0.000 0.191 17 E C 2.178 178.839 176.600 0.102 0.000 0.981 17 E CA 2.068 58.515 56.400 0.078 0.000 0.830 17 E CB -0.204 29.546 29.700 0.083 0.000 0.775 17 E HN -0.318 8.105 8.360 0.115 0.006 0.470 18 F N 1.380 121.344 119.950 0.024 0.000 2.365 18 F HA -0.248 4.293 4.527 0.024 0.000 0.300 18 F C 0.714 176.529 175.800 0.025 0.000 1.090 18 F CA 2.806 60.820 58.000 0.023 0.000 1.408 18 F CB 0.267 39.279 39.000 0.021 0.000 1.060 18 F HN 0.231 8.525 8.300 0.297 0.184 0.534 19 L N -2.506 118.549 121.223 -0.280 0.000 2.202 19 L HA -0.219 3.724 4.340 -0.661 0.000 0.205 19 L C 2.176 178.925 176.870 -0.201 0.000 1.083 19 L CA 2.578 57.208 54.840 -0.350 0.000 0.790 19 L CB -0.196 41.794 42.059 -0.115 0.000 0.942 19 L HN 0.246 8.434 8.230 -0.011 0.035 0.452 20 E N -0.678 119.451 120.200 -0.118 0.000 2.130 20 E HA -0.344 3.907 4.350 -0.166 0.000 0.196 20 E C 2.885 179.446 176.600 -0.065 0.000 0.998 20 E CA 3.212 59.544 56.400 -0.113 0.000 0.806 20 E CB -0.617 29.039 29.700 -0.074 0.000 0.738 20 E HN -0.521 7.793 8.360 -0.077 0.000 0.459 21 R N -1.955 118.512 120.500 -0.054 0.000 2.092 21 R HA -0.173 4.193 4.340 0.044 0.000 0.231 21 R C 1.478 177.787 176.300 0.015 0.000 1.119 21 R CA 3.109 59.207 56.100 -0.003 0.000 0.970 21 R CB -0.137 30.154 30.300 -0.015 0.000 0.864 21 R HN -0.630 7.574 8.270 -0.085 0.015 0.440 22 I N -8.463 112.057 120.570 -0.084 0.000 3.875 22 I HA 0.254 4.408 4.170 -0.026 0.000 0.329 22 I C -1.132 175.025 176.117 0.067 0.000 1.295 22 I CA -1.160 60.103 61.300 -0.062 0.000 1.129 22 I CB 0.168 38.046 38.000 -0.203 0.000 1.008 22 I HN -0.700 7.279 8.210 -0.194 0.114 0.413 23 H N -2.939 116.077 119.070 -0.090 0.000 2.713 23 H HA -0.260 4.268 4.556 -0.047 0.000 0.311 23 H C -0.746 174.565 175.328 -0.028 0.000 1.175 23 H CA 1.198 57.215 56.048 -0.051 0.000 1.143 23 H CB -2.348 27.394 29.762 -0.033 0.000 1.434 23 H HN -0.450 7.673 8.280 0.097 0.215 0.418 24 L N -3.036 118.198 121.223 0.018 0.000 3.122 24 L HA 0.345 4.783 4.340 0.163 0.000 0.274 24 L C 0.833 177.753 176.870 0.084 0.000 1.222 24 L CA -0.914 53.981 54.840 0.092 0.000 1.028 24 L CB 0.532 42.621 42.059 0.050 0.000 1.386 24 L HN 0.035 8.108 8.230 -0.054 0.125 0.578 25 Q N -0.468 119.324 119.800 -0.014 0.000 2.443 25 Q HA -0.308 4.037 4.340 0.008 0.000 0.213 25 Q C 1.161 177.149 176.000 -0.020 0.000 0.982 25 Q CA 2.481 58.273 55.803 -0.018 0.000 0.894 25 Q CB -0.676 28.025 28.738 -0.062 0.000 0.947 25 Q HN 0.031 8.201 8.270 -0.057 0.066 0.480 26 E N -0.005 120.158 120.200 -0.063 0.000 2.409 26 E HA -0.213 4.049 4.350 -0.147 0.000 0.198 26 E C 0.531 176.956 176.600 -0.291 0.000 1.024 26 E CA 1.688 57.970 56.400 -0.197 0.000 0.861 26 E CB -1.404 28.117 29.700 -0.298 0.000 0.788 26 E HN 0.107 8.371 8.360 -0.033 0.076 0.521 27 Y N -3.274 117.019 120.300 -0.010 0.000 2.458 27 Y HA 0.271 4.826 4.550 0.007 0.000 0.256 27 Y C 0.191 176.102 175.900 0.018 0.000 1.159 27 Y CA 0.224 58.326 58.100 0.003 0.000 1.261 27 Y CB -0.001 38.456 38.460 -0.004 0.000 1.119 27 Y HN -0.164 8.025 8.280 0.137 0.173 0.524 28 T N 3.224 117.851 114.554 0.123 0.000 2.516 28 T HA -0.555 3.872 4.350 0.128 0.000 0.261 28 T C 1.745 176.505 174.700 0.100 0.000 1.130 28 T CA 6.006 68.167 62.100 0.103 0.000 1.193 28 T CB -0.537 68.367 68.868 0.060 0.000 0.864 28 T HN -0.047 8.039 8.240 0.078 0.201 0.410 29 S N 0.871 116.610 115.700 0.064 0.000 2.390 29 S HA -0.423 4.082 4.470 0.059 0.000 0.234 29 S C 1.967 176.619 174.600 0.087 0.000 1.063 29 S CA 4.273 62.509 58.200 0.060 0.000 1.108 29 S CB -1.125 62.093 63.200 0.031 0.000 0.975 29 S HN 0.574 8.908 8.310 0.040 0.000 0.442 30 T N 4.905 119.521 114.554 0.103 0.000 2.737 30 T HA -0.322 4.094 4.350 0.109 0.000 0.269 30 T C 2.206 177.005 174.700 0.165 0.000 1.040 30 T CA 4.282 66.462 62.100 0.133 0.000 1.142 30 T CB -0.224 68.753 68.868 0.182 0.000 0.861 30 T HN 0.102 8.397 8.240 0.089 -0.002 0.456 31 L N 0.069 121.397 121.223 0.176 0.000 2.049 31 L HA -0.325 4.178 4.340 0.272 0.000 0.203 31 L C 1.338 178.365 176.870 0.263 0.000 1.074 31 L CA 3.069 58.045 54.840 0.227 0.000 0.749 31 L CB -0.230 41.926 42.059 0.161 0.000 0.907 31 L HN -0.145 8.061 8.230 0.165 0.123 0.439 32 L N -1.641 119.686 121.223 0.174 0.000 1.971 32 L HA -0.386 4.133 4.340 0.136 -0.096 0.215 32 L C 3.414 180.344 176.870 0.099 0.000 1.072 32 L CA 2.902 57.819 54.840 0.128 0.000 0.758 32 L CB -0.832 41.281 42.059 0.090 0.000 0.889 32 L HN 0.220 8.432 8.230 0.151 0.108 0.433 33 L N -2.639 118.637 121.223 0.089 0.000 2.051 33 L HA -0.438 3.931 4.340 0.048 0.000 0.214 33 L C 1.958 178.869 176.870 0.068 0.000 1.076 33 L CA 3.076 57.956 54.840 0.067 0.000 0.758 33 L CB -0.684 41.413 42.059 0.063 0.000 0.890 33 L HN 0.327 8.508 8.230 0.093 0.104 0.433 34 N N -3.622 115.145 118.700 0.113 0.000 2.289 34 N HA -0.209 4.578 4.740 0.078 0.000 0.184 34 N C 0.661 176.179 175.510 0.014 0.000 1.016 34 N CA 1.923 55.039 53.050 0.111 0.000 0.872 34 N CB 1.015 39.648 38.487 0.245 0.000 0.973 34 N HN -0.581 7.884 8.380 0.148 0.004 0.433 35 G N -3.694 105.109 108.800 0.005 0.000 2.705 35 G HA2 -0.240 3.685 3.960 -0.059 0.000 0.193 35 G HA3 -0.240 3.599 3.960 -0.202 0.000 0.193 35 G C -0.604 174.222 174.900 -0.123 0.000 1.015 35 G CA -0.276 44.760 45.100 -0.108 0.000 0.743 35 G HN -0.167 8.004 8.290 0.085 0.170 0.476 36 Y N 2.776 123.090 120.300 0.023 0.000 2.733 36 Y HA -0.260 4.413 4.550 -0.006 -0.127 0.359 36 Y C 0.037 175.949 175.900 0.020 0.000 1.242 36 Y CA 1.263 59.372 58.100 0.015 0.000 1.715 36 Y CB -2.339 36.138 38.460 0.028 0.000 1.365 36 Y HN -0.344 7.994 8.280 0.096 0.000 0.488 37 E N 3.436 123.692 120.200 0.095 0.000 2.127 37 E HA -0.046 4.356 4.350 0.087 0.000 0.191 37 E C -0.122 176.518 176.600 0.067 0.000 0.964 37 E CA 1.454 57.896 56.400 0.070 0.000 0.832 37 E CB 1.693 31.408 29.700 0.025 0.000 0.790 37 E HN -0.049 8.536 8.360 0.034 -0.204 0.465 38 T N -5.983 108.595 114.554 0.041 0.000 2.901 38 T HA 0.323 4.695 4.350 0.037 0.000 0.293 38 T C 0.398 175.087 174.700 -0.018 0.000 1.084 38 T CA -2.520 59.588 62.100 0.013 0.000 1.008 38 T CB 2.847 71.700 68.868 -0.024 0.000 1.170 38 T HN -0.802 7.455 8.240 0.029 0.000 0.509 39 L N 0.842 122.020 121.223 -0.076 0.000 2.064 39 L HA -0.542 3.639 4.340 -0.265 0.000 0.216 39 L C 1.340 178.144 176.870 -0.109 0.000 1.077 39 L CA 4.364 59.102 54.840 -0.170 0.000 0.766 39 L CB -0.785 41.156 42.059 -0.197 0.000 0.890 39 L HN 0.040 8.238 8.230 -0.052 0.000 0.435 40 D N -2.680 117.664 120.400 -0.093 0.000 2.170 40 D HA -0.443 4.142 4.640 -0.091 0.000 0.193 40 D C 1.140 177.407 176.300 -0.055 0.000 1.004 40 D CA 3.434 57.379 54.000 -0.090 0.000 0.860 40 D CB -0.561 40.163 40.800 -0.125 0.000 0.931 40 D HN 0.151 8.448 8.370 -0.100 0.013 0.448 41 D N -2.676 117.714 120.400 -0.017 0.000 2.162 41 D HA -0.129 4.481 4.640 -0.049 0.000 0.203 41 D C 2.356 178.780 176.300 0.207 0.000 0.967 41 D CA 2.394 56.410 54.000 0.027 0.000 0.840 41 D CB 0.641 41.429 40.800 -0.020 0.000 0.972 41 D HN -0.058 8.187 8.370 -0.016 0.116 0.482 42 L N -0.515 120.802 121.223 0.158 0.000 2.191 42 L HA -0.266 4.103 4.340 0.048 0.000 0.212 42 L C 2.032 178.870 176.870 -0.053 0.000 1.103 42 L CA 2.391 57.238 54.840 0.011 0.000 0.769 42 L CB -0.277 41.651 42.059 -0.220 0.000 0.908 42 L HN -0.766 7.405 8.230 0.074 0.103 0.438 43 K N -2.328 118.037 120.400 -0.059 0.000 2.442 43 K HA -0.256 4.013 4.320 -0.086 0.000 0.199 43 K C 0.361 176.928 176.600 -0.054 0.000 1.044 43 K CA 2.539 58.785 56.287 -0.068 0.000 0.941 43 K CB -0.850 31.613 32.500 -0.062 0.000 0.759 43 K HN 0.125 8.316 8.250 -0.054 0.027 0.472 44 D N -2.731 117.650 120.400 -0.032 0.000 2.417 44 D HA 0.095 4.695 4.640 -0.068 0.000 0.207 44 D C -0.245 175.953 176.300 -0.170 0.000 1.075 44 D CA 0.000 53.962 54.000 -0.063 0.000 0.851 44 D CB 1.359 42.133 40.800 -0.043 0.000 0.976 44 D HN -0.422 7.758 8.370 0.017 0.200 0.505 45 I N 0.687 121.179 120.570 -0.130 0.000 2.754 45 I HA -0.341 3.419 4.170 -0.683 0.000 0.285 45 I C -1.227 174.714 176.117 -0.294 0.000 1.166 45 I CA 1.007 62.106 61.300 -0.336 0.000 1.417 45 I CB 0.857 38.662 38.000 -0.325 0.000 1.382 45 I HN -0.265 7.780 8.210 -0.020 0.152 0.588 46 K N 5.197 125.429 120.400 -0.279 0.000 2.263 46 K HA 0.353 4.642 4.320 -0.053 0.000 0.249 46 K C 0.026 176.659 176.600 0.055 0.000 1.076 46 K CA -2.148 54.122 56.287 -0.028 0.000 0.884 46 K CB 2.477 35.029 32.500 0.086 0.000 1.394 46 K HN -0.377 7.606 8.250 -0.445 0.000 0.476 47 E N 0.962 121.191 120.200 0.048 0.000 2.058 47 E HA -0.347 4.006 4.350 0.004 0.000 0.194 47 E C 1.876 178.507 176.600 0.051 0.000 0.997 47 E CA 4.193 60.611 56.400 0.030 0.000 0.801 47 E CB -0.180 29.531 29.700 0.018 0.000 0.746 47 E HN 0.527 8.912 8.360 0.040 0.000 0.450 48 S N -1.802 113.948 115.700 0.084 0.000 2.353 48 S HA -0.285 4.197 4.470 0.020 0.000 0.222 48 S C 1.646 176.274 174.600 0.045 0.000 1.035 48 S CA 3.121 61.350 58.200 0.049 0.000 1.025 48 S CB -0.612 62.604 63.200 0.028 0.000 0.902 48 S HN 0.078 8.449 8.310 0.102 0.000 0.440 49 H N 2.293 121.363 119.070 0.001 0.000 2.267 49 H HA -0.343 4.237 4.556 0.039 0.000 0.291 49 H C 2.236 177.548 175.328 -0.027 0.000 1.094 49 H CA 3.664 59.719 56.048 0.012 0.000 1.227 49 H CB -0.419 29.362 29.762 0.032 0.000 1.351 49 H HN -0.173 8.349 8.280 0.403 0.000 0.483 50 L N -2.282 118.978 121.223 0.061 0.000 2.021 50 L HA -0.439 3.847 4.340 -0.091 0.000 0.215 50 L C 2.167 179.011 176.870 -0.044 0.000 1.074 50 L CA 3.352 58.160 54.840 -0.054 0.000 0.760 50 L CB -0.868 41.129 42.059 -0.103 0.000 0.889 50 L HN -0.586 7.695 8.230 0.085 0.000 0.433 51 I N -2.347 118.211 120.570 -0.019 0.000 2.151 51 I HA -0.561 3.581 4.170 -0.018 0.018 0.243 51 I C 2.800 178.919 176.117 0.002 0.000 1.080 51 I CA 3.340 64.633 61.300 -0.012 0.000 1.339 51 I CB -0.611 37.385 38.000 -0.007 0.000 1.039 51 I HN -0.906 7.228 8.210 -0.007 0.072 0.409 52 E N -1.059 119.141 120.200 0.000 0.000 2.274 52 E HA -0.218 4.136 4.350 0.006 0.000 0.194 52 E C 1.562 178.184 176.600 0.036 0.000 0.996 52 E CA 2.491 58.895 56.400 0.006 0.000 0.840 52 E CB -0.050 29.635 29.700 -0.024 0.000 0.772 52 E HN -0.588 7.691 8.360 -0.006 0.077 0.491 53 L N -3.176 118.074 121.223 0.044 0.000 2.672 53 L HA 0.045 4.441 4.340 0.093 0.000 0.236 53 L C -1.129 175.806 176.870 0.108 0.000 1.186 53 L CA -0.517 54.368 54.840 0.075 0.000 0.977 53 L CB -1.074 41.017 42.059 0.054 0.000 1.203 53 L HN -0.469 7.602 8.230 0.025 0.174 0.448 54 N N -3.776 114.979 118.700 0.092 0.000 2.818 54 N HA -0.296 4.502 4.740 0.098 0.000 0.250 54 N C -0.445 175.179 175.510 0.190 0.000 1.108 54 N CA 1.353 54.487 53.050 0.140 0.000 0.745 54 N CB -0.943 37.650 38.487 0.176 0.000 1.104 54 N HN -0.549 7.748 8.380 0.060 0.119 0.557 55 I N -4.740 115.849 120.570 0.032 0.000 3.736 55 I HA 0.132 4.269 4.170 -0.054 0.000 0.338 55 I C 0.415 176.504 176.117 -0.046 0.000 1.558 55 I CA -1.272 59.962 61.300 -0.110 0.000 1.147 55 I CB -1.211 36.571 38.000 -0.364 0.000 1.275 55 I HN -0.052 8.133 8.210 0.008 0.030 0.454 56 A N 1.086 123.913 122.820 0.013 0.000 2.104 56 A HA -0.406 3.913 4.320 -0.001 0.000 0.223 56 A C -0.648 176.939 177.584 0.005 0.000 1.164 56 A CA 2.212 54.255 52.037 0.010 0.000 0.659 56 A CB -0.205 18.809 19.000 0.024 0.000 0.808 56 A HN 0.282 8.378 8.150 0.042 0.080 0.465 57 D N -2.539 117.869 120.400 0.013 0.000 2.351 57 D HA 0.217 4.867 4.640 0.016 0.000 0.251 57 D C -0.767 175.523 176.300 -0.016 0.000 1.137 57 D CA -1.538 52.470 54.000 0.013 0.000 0.879 57 D CB 0.404 41.233 40.800 0.048 0.000 1.181 57 D HN -0.379 7.946 8.370 0.030 0.063 0.448 58 P HA -0.147 4.258 4.420 -0.025 0.000 0.217 58 P C 1.445 178.733 177.300 -0.021 0.000 1.151 58 P CA 2.494 65.584 63.100 -0.017 0.000 0.828 58 P CB 0.570 32.265 31.700 -0.008 0.000 0.788 59 E N -0.808 119.387 120.200 -0.009 0.000 2.114 59 E HA -0.430 3.916 4.350 -0.008 0.000 0.199 59 E C 2.101 178.690 176.600 -0.018 0.000 1.008 59 E CA 3.873 60.270 56.400 -0.006 0.000 0.810 59 E CB -0.971 28.735 29.700 0.010 0.000 0.739 59 E HN 0.503 8.863 8.360 -0.000 0.000 0.456 60 D N -3.035 117.346 120.400 -0.033 0.000 2.120 60 D HA -0.260 4.351 4.640 -0.049 0.000 0.202 60 D C 1.873 178.091 176.300 -0.137 0.000 0.972 60 D CA 3.259 57.204 54.000 -0.093 0.000 0.837 60 D CB -0.288 40.399 40.800 -0.187 0.000 0.989 60 D HN -0.046 8.308 8.370 -0.020 0.004 0.469 61 R N -0.073 120.349 120.500 -0.130 0.000 2.097 61 R HA -0.502 3.753 4.340 -0.141 0.000 0.236 61 R C 2.437 178.702 176.300 -0.059 0.000 1.135 61 R CA 3.726 59.763 56.100 -0.105 0.000 0.934 61 R CB -0.206 30.051 30.300 -0.072 0.000 0.846 61 R HN -0.405 7.796 8.270 -0.115 0.000 0.431 62 A N -1.684 121.113 122.820 -0.039 0.000 1.865 62 A HA -0.276 4.036 4.320 -0.013 0.000 0.217 62 A C 2.217 179.794 177.584 -0.012 0.000 1.191 62 A CA 3.151 55.177 52.037 -0.019 0.000 0.623 62 A CB -0.922 18.070 19.000 -0.014 0.000 0.826 62 A HN 0.476 8.602 8.150 -0.039 0.000 0.444 63 R N -1.945 118.540 120.500 -0.024 0.000 2.159 63 R HA -0.310 4.022 4.340 -0.013 0.000 0.237 63 R C 2.914 179.203 176.300 -0.019 0.000 1.131 63 R CA 2.923 59.008 56.100 -0.025 0.000 0.982 63 R CB -0.171 30.106 30.300 -0.038 0.000 0.868 63 R HN -0.600 7.651 8.270 -0.031 0.000 0.453 64 L N -0.232 120.980 121.223 -0.018 0.000 2.068 64 L HA -0.220 4.153 4.340 0.056 0.000 0.204 64 L C 1.298 178.262 176.870 0.156 0.000 1.076 64 L CA 2.835 57.709 54.840 0.057 0.000 0.753 64 L CB 0.242 42.284 42.059 -0.029 0.000 0.910 64 L HN 0.134 8.194 8.230 -0.045 0.143 0.439 65 L N -1.204 120.050 121.223 0.053 0.000 1.993 65 L HA -0.469 3.886 4.340 0.025 0.000 0.206 65 L C 1.850 178.754 176.870 0.055 0.000 1.074 65 L CA 3.966 58.827 54.840 0.035 0.000 0.746 65 L CB -0.604 41.455 42.059 0.000 0.000 0.896 65 L HN 0.525 8.655 8.230 0.011 0.107 0.435 66 S N -1.397 114.329 115.700 0.043 0.000 2.380 66 S HA -0.456 4.199 4.470 0.030 -0.167 0.229 66 S C 2.022 176.669 174.600 0.079 0.000 1.043 66 S CA 3.451 61.676 58.200 0.043 0.000 1.038 66 S CB -0.214 63.002 63.200 0.027 0.000 0.872 66 S HN 0.267 8.499 8.310 0.028 0.095 0.456 67 A N -0.014 122.887 122.820 0.135 0.000 1.858 67 A HA -0.224 4.193 4.320 0.161 0.000 0.216 67 A C 1.637 179.398 177.584 0.295 0.000 1.190 67 A CA 2.761 54.943 52.037 0.241 0.000 0.617 67 A CB -0.856 18.312 19.000 0.280 0.000 0.827 67 A HN -0.672 7.538 8.150 0.121 0.012 0.443 68 A N -1.758 121.209 122.820 0.244 0.000 1.908 68 A HA -0.369 3.797 4.320 -0.256 0.000 0.218 68 A C 2.155 179.717 177.584 -0.037 0.000 1.181 68 A CA 3.070 55.066 52.037 -0.069 0.000 0.627 68 A CB -0.911 17.983 19.000 -0.178 0.000 0.818 68 A HN -0.354 7.983 8.150 0.312 0.000 0.445 69 E N -1.524 118.679 120.200 0.005 0.000 2.058 69 E HA -0.428 3.910 4.350 -0.019 0.000 0.194 69 E C 2.681 179.286 176.600 0.008 0.000 0.997 69 E CA 2.797 59.196 56.400 -0.001 0.000 0.801 69 E CB -0.340 29.365 29.700 0.008 0.000 0.746 69 E HN 0.243 8.615 8.360 0.031 0.007 0.450 70 S N -0.977 114.743 115.700 0.032 0.000 2.368 70 S HA -0.264 4.221 4.470 0.024 0.000 0.225 70 S C 1.995 176.612 174.600 0.028 0.000 1.030 70 S CA 3.247 61.468 58.200 0.035 0.000 0.999 70 S CB -0.314 62.918 63.200 0.054 0.000 0.844 70 S HN -0.704 7.637 8.310 0.051 0.000 0.459 71 L N -0.533 120.707 121.223 0.028 0.000 1.988 71 L HA -0.325 4.032 4.340 0.028 0.000 0.207 71 L C 1.679 178.541 176.870 -0.013 0.000 1.071 71 L CA 2.904 57.749 54.840 0.010 0.000 0.744 71 L CB -0.147 41.901 42.059 -0.019 0.000 0.893 71 L HN -0.733 7.445 8.230 0.042 0.077 0.433 72 L N -3.991 117.210 121.223 -0.037 0.000 1.950 72 L HA -0.234 4.088 4.340 -0.030 0.000 0.210 72 L C 1.456 178.317 176.870 -0.016 0.000 1.079 72 L CA 2.113 56.933 54.840 -0.034 0.000 0.754 72 L CB -0.003 42.024 42.059 -0.054 0.000 0.889 72 L HN 0.042 8.240 8.230 -0.054 0.000 0.433 73 S N -0.786 114.905 115.700 -0.014 0.000 3.455 73 S HA -0.075 4.391 4.470 -0.007 0.000 0.288 73 S C -1.133 173.467 174.600 0.000 0.000 1.231 73 S CA 1.107 59.303 58.200 -0.007 0.000 1.031 73 S CB -1.547 61.649 63.200 -0.007 0.000 1.570 73 S HN -0.373 7.925 8.310 -0.020 0.000 0.519 74 G N 1.942 110.743 108.800 0.002 0.000 3.163 74 G HA2 0.002 3.966 3.960 0.005 0.000 0.266 74 G HA3 0.002 4.093 3.960 0.009 -0.126 0.266 74 G C -3.117 171.787 174.900 0.006 0.000 3.692 74 G CA -0.225 44.878 45.100 0.006 0.000 0.490 74 G HN -0.453 7.814 8.290 -0.000 0.024 0.318 75 P HA 0.122 4.545 4.420 0.005 0.000 0.264 75 P C -1.276 176.027 177.300 0.005 0.000 1.537 75 P CA -0.314 62.789 63.100 0.005 0.000 1.189 75 P CB -0.549 31.152 31.700 0.003 0.000 1.687 76 S N 3.301 119.005 115.700 0.007 0.000 2.474 76 S HA 0.169 4.642 4.470 0.006 0.000 0.321 76 S C 0.371 174.974 174.600 0.005 0.000 1.080 76 S CA -0.743 57.461 58.200 0.007 0.000 1.106 76 S CB 1.264 64.470 63.200 0.010 0.000 0.984 76 S HN -0.215 8.100 8.310 0.008 0.000 0.464 77 S N 4.807 120.509 115.700 0.003 0.000 2.365 77 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 77 S C 0.692 175.292 174.600 0.001 0.000 1.039 77 S CA 1.073 59.273 58.200 0.001 0.000 1.033 77 S CB 0.551 63.751 63.200 0.001 0.000 0.887 77 S HN 0.684 8.996 8.310 0.003 0.000 0.447 78 G N 0.000 108.802 108.800 0.003 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 78 G CA 0.000 45.102 45.100 0.003 0.000 0.502 78 G HN 0.000 8.292 8.290 0.004 0.000 0.925