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 2yua_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSQG DCSYSRTALY DLLGVPSTAT QAQIKAAYYR QCFLYHPDRN DATA SEQUENCE SGSAEAAERF TRISQAYVVL GSATLRRKYD RGLLSDEDLR GPGSGPSSG 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 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.940 116.642 115.700 0.003 0.000 2.513 2 S HA 0.139 4.610 4.470 0.002 0.000 0.299 2 S C -0.132 174.469 174.600 0.002 0.000 1.087 2 S CA -0.698 57.503 58.200 0.002 0.000 1.012 2 S CB 1.358 64.559 63.200 0.002 0.000 1.044 2 S HN 0.047 8.360 8.310 0.004 0.000 0.485 3 S N 4.366 120.067 115.700 0.002 0.000 2.423 3 S HA -0.029 4.442 4.470 0.002 0.000 0.302 3 S C 0.406 175.007 174.600 0.001 0.000 1.143 3 S CA 0.432 58.633 58.200 0.002 0.000 1.080 3 S CB -0.227 62.974 63.200 0.001 0.000 1.081 3 S HN 0.368 8.679 8.310 0.002 0.000 0.522 4 G N 5.028 113.829 108.800 0.002 0.000 2.370 4 G HA2 -0.206 3.755 3.960 0.001 0.000 0.225 4 G HA3 -0.206 3.755 3.960 0.001 0.000 0.225 4 G C -0.480 174.422 174.900 0.002 0.000 1.109 4 G CA -0.318 44.782 45.100 0.001 0.000 0.871 4 G HN 0.082 8.373 8.290 0.002 0.000 0.498 5 S N 1.502 117.203 115.700 0.002 0.000 2.558 5 S HA -0.026 4.446 4.470 0.003 0.000 0.293 5 S C -0.095 174.506 174.600 0.002 0.000 1.292 5 S CA 0.522 58.724 58.200 0.003 0.000 1.063 5 S CB 0.636 63.837 63.200 0.003 0.000 0.831 5 S HN -0.001 8.310 8.310 0.002 0.000 0.499 6 S N 2.454 118.155 115.700 0.002 0.000 2.593 6 S HA 0.212 4.682 4.470 0.001 0.000 0.297 6 S C -0.084 174.517 174.600 0.002 0.000 1.112 6 S CA -0.513 57.688 58.200 0.001 0.000 1.043 6 S CB 1.104 64.305 63.200 0.001 0.000 1.054 6 S HN -0.156 8.156 8.310 0.003 0.000 0.516 7 G N 0.897 109.698 108.800 0.001 0.000 2.544 7 G HA2 -0.050 3.911 3.960 0.001 0.000 0.242 7 G HA3 -0.050 3.911 3.960 0.000 0.000 0.242 7 G C -0.778 174.122 174.900 0.001 0.000 1.247 7 G CA -0.476 44.624 45.100 0.001 0.000 0.840 7 G HN 0.011 8.301 8.290 0.000 0.000 0.578 8 S N 0.495 116.196 115.700 0.001 0.000 2.562 8 S HA 0.042 4.513 4.470 0.002 0.000 0.275 8 S C -0.216 174.384 174.600 -0.000 0.000 1.281 8 S CA -0.047 58.154 58.200 0.001 0.000 1.045 8 S CB 0.962 64.164 63.200 0.003 0.000 0.962 8 S HN -0.128 8.183 8.310 0.002 0.000 0.503 9 Q N 3.861 123.660 119.800 -0.002 0.000 2.289 9 Q HA 0.129 4.467 4.340 -0.004 0.000 0.270 9 Q C -1.002 174.994 176.000 -0.006 0.000 1.038 9 Q CA 0.229 56.029 55.803 -0.005 0.000 0.812 9 Q CB 2.150 30.884 28.738 -0.007 0.000 1.300 9 Q HN 0.142 8.411 8.270 -0.001 0.000 0.427 10 G N 2.029 110.824 108.800 -0.007 0.000 2.495 10 G HA2 0.181 4.135 3.960 -0.010 0.000 0.318 10 G HA3 0.181 4.138 3.960 -0.006 0.000 0.318 10 G C -1.314 173.575 174.900 -0.017 0.000 1.257 10 G CA -0.400 44.694 45.100 -0.010 0.000 0.962 10 G HN 0.073 8.359 8.290 -0.007 0.000 0.483 11 D N 1.536 121.920 120.400 -0.026 0.000 2.453 11 D HA 0.050 4.671 4.640 -0.033 0.000 0.238 11 D C -0.222 176.051 176.300 -0.045 0.000 1.088 11 D CA -1.093 52.883 54.000 -0.040 0.000 0.854 11 D CB 1.333 42.097 40.800 -0.060 0.000 1.076 11 D HN 0.078 8.433 8.370 -0.025 0.000 0.533 12 C N 6.768 126.049 119.300 -0.031 0.000 2.669 12 C HA 0.010 4.461 4.460 -0.015 0.000 0.380 12 C C -0.704 174.265 174.990 -0.036 0.000 1.145 12 C CA 0.335 59.340 59.018 -0.021 0.000 1.349 12 C CB -1.433 26.304 27.740 -0.005 0.000 1.941 12 C HN 0.415 8.631 8.230 -0.024 0.000 0.559 13 S N 7.013 122.672 115.700 -0.067 0.000 2.688 13 S HA 0.141 4.591 4.470 -0.033 0.000 0.275 13 S C -1.280 173.257 174.600 -0.106 0.000 1.175 13 S CA -0.833 57.289 58.200 -0.130 0.000 0.818 13 S CB 1.090 64.094 63.200 -0.326 0.000 1.157 13 S HN -0.158 8.098 8.310 -0.061 0.017 0.482 14 Y N -1.254 119.071 120.300 0.042 0.000 2.620 14 Y HA 0.095 4.677 4.550 0.053 0.000 0.330 14 Y C -0.647 175.301 175.900 0.081 0.000 1.186 14 Y CA -0.907 57.228 58.100 0.059 0.000 1.467 14 Y CB 0.104 38.601 38.460 0.062 0.000 1.262 14 Y HN -0.167 8.009 8.280 -0.174 0.000 0.550 15 S N 2.945 118.760 115.700 0.192 0.000 2.673 15 S HA -0.122 4.394 4.470 0.077 0.000 0.308 15 S C 0.545 175.302 174.600 0.261 0.000 1.246 15 S CA 0.960 59.251 58.200 0.151 0.000 1.077 15 S CB 0.212 63.488 63.200 0.127 0.000 0.814 15 S HN 0.231 8.659 8.310 0.196 0.000 0.503 16 R N 6.508 127.118 120.500 0.183 0.000 2.072 16 R HA 0.155 4.794 4.340 0.498 0.000 0.214 16 R C 1.199 177.667 176.300 0.280 0.000 1.168 16 R CA 1.978 58.247 56.100 0.283 0.000 1.020 16 R CB 0.938 31.305 30.300 0.112 0.000 0.914 16 R HN 0.386 8.708 8.270 0.086 0.000 0.449 17 T N -0.328 114.321 114.554 0.158 0.000 3.331 17 T HA 0.186 4.727 4.350 0.319 0.000 0.282 17 T C -0.560 174.309 174.700 0.283 0.000 1.010 17 T CA -1.332 60.875 62.100 0.178 0.000 0.928 17 T CB -0.464 68.342 68.868 -0.103 0.000 1.154 17 T HN -0.378 7.925 8.240 0.104 0.000 0.516 18 A N 3.194 126.128 122.820 0.190 0.000 1.858 18 A HA -0.203 4.180 4.320 0.105 0.000 0.216 18 A C 1.382 179.027 177.584 0.101 0.000 1.190 18 A CA 2.943 55.052 52.037 0.119 0.000 0.617 18 A CB -0.696 18.348 19.000 0.073 0.000 0.827 18 A HN 0.282 8.468 8.150 0.169 0.065 0.443 19 L N -6.469 114.775 121.223 0.034 0.000 2.351 19 L HA -0.333 3.953 4.340 -0.091 0.000 0.220 19 L C 1.790 178.549 176.870 -0.186 0.000 1.127 19 L CA 2.164 56.923 54.840 -0.136 0.000 0.786 19 L CB -1.047 40.819 42.059 -0.322 0.000 0.914 19 L HN 0.149 8.405 8.230 0.044 0.000 0.443 20 Y N -4.009 116.281 120.300 -0.018 0.000 2.490 20 Y HA -0.181 4.375 4.550 0.009 0.000 0.285 20 Y C 1.659 177.567 175.900 0.012 0.000 1.117 20 Y CA 1.883 59.984 58.100 0.003 0.000 1.262 20 Y CB -0.499 37.965 38.460 0.005 0.000 1.043 20 Y HN -0.714 7.611 8.280 0.386 0.186 0.553 21 D N 0.657 121.154 120.400 0.163 0.000 2.149 21 D HA -0.120 4.578 4.640 0.097 0.000 0.206 21 D C 1.976 178.314 176.300 0.063 0.000 0.967 21 D CA 2.881 56.940 54.000 0.098 0.000 0.848 21 D CB -0.037 40.811 40.800 0.079 0.000 0.998 21 D HN -0.019 8.317 8.370 0.177 0.140 0.474 22 L N -1.007 120.245 121.223 0.048 0.000 2.010 22 L HA -0.407 3.956 4.340 0.038 0.000 0.219 22 L C 2.067 178.956 176.870 0.031 0.000 1.077 22 L CA 3.363 58.223 54.840 0.033 0.000 0.773 22 L CB -0.138 41.931 42.059 0.017 0.000 0.892 22 L HN -0.093 8.168 8.230 0.050 0.000 0.436 23 L N -5.848 115.393 121.223 0.030 0.000 2.023 23 L HA -0.209 4.298 4.340 0.022 -0.154 0.205 23 L C 1.168 178.060 176.870 0.036 0.000 1.073 23 L CA 1.282 56.141 54.840 0.032 0.000 0.745 23 L CB 0.746 42.829 42.059 0.041 0.000 0.900 23 L HN -0.542 7.702 8.230 0.024 0.000 0.435 24 G N -3.698 105.133 108.800 0.052 0.000 2.164 24 G HA2 -0.178 3.814 3.960 0.053 0.000 0.154 24 G HA3 -0.178 3.803 3.960 0.036 0.000 0.154 24 G C -0.675 174.263 174.900 0.063 0.000 1.014 24 G CA -0.382 44.749 45.100 0.051 0.000 0.683 24 G HN -0.728 7.601 8.290 0.065 0.000 0.500 25 V N -2.978 116.991 119.914 0.090 0.000 2.612 25 V HA 0.532 4.700 4.120 0.079 0.000 0.301 25 V C -2.478 173.710 176.094 0.155 0.000 1.046 25 V CA -3.866 58.498 62.300 0.108 0.000 0.946 25 V CB 0.817 32.706 31.823 0.111 0.000 1.003 25 V HN -0.754 7.493 8.190 0.095 0.000 0.459 26 P HA 0.248 4.703 4.420 0.058 0.000 0.272 26 P C 0.488 177.852 177.300 0.107 0.000 1.240 26 P CA -0.841 62.309 63.100 0.083 0.000 0.791 26 P CB 0.894 32.620 31.700 0.044 0.000 0.978 27 S N -1.979 113.676 115.700 -0.075 0.000 2.469 27 S HA -0.246 3.828 4.470 -0.660 0.000 0.238 27 S C 0.541 175.115 174.600 -0.043 0.000 0.998 27 S CA 3.015 61.034 58.200 -0.302 0.000 0.957 27 S CB -0.477 62.474 63.200 -0.415 0.000 0.764 27 S HN 0.354 8.608 8.310 -0.092 0.000 0.514 28 T N 0.021 114.585 114.554 0.017 0.000 3.182 28 T HA 0.084 4.465 4.350 0.052 0.000 0.277 28 T C -0.023 174.716 174.700 0.065 0.000 1.013 28 T CA -1.584 60.540 62.100 0.041 0.000 0.900 28 T CB -0.338 68.539 68.868 0.015 0.000 1.098 28 T HN -0.590 7.594 8.240 0.010 0.062 0.543 29 A N 1.772 124.651 122.820 0.098 0.000 2.420 29 A HA -0.097 4.262 4.320 0.066 0.000 0.265 29 A C -0.875 176.754 177.584 0.076 0.000 1.152 29 A CA 1.046 53.136 52.037 0.088 0.000 0.823 29 A CB 0.298 19.366 19.000 0.114 0.000 1.098 29 A HN -0.267 7.775 8.150 0.130 0.186 0.517 30 T N -2.443 112.148 114.554 0.062 0.000 2.908 30 T HA 0.132 4.513 4.350 0.051 0.000 0.290 30 T C 0.564 175.296 174.700 0.054 0.000 1.034 30 T CA -1.236 60.895 62.100 0.051 0.000 1.010 30 T CB 2.230 71.119 68.868 0.036 0.000 1.068 30 T HN -0.194 8.082 8.240 0.060 0.000 0.481 31 Q N 7.628 127.456 119.800 0.047 0.000 2.065 31 Q HA -0.520 3.855 4.340 0.059 0.000 0.213 31 Q C 1.324 177.363 176.000 0.064 0.000 1.012 31 Q CA 3.987 59.822 55.803 0.053 0.000 0.876 31 Q CB -0.305 28.456 28.738 0.037 0.000 0.954 31 Q HN 0.768 9.062 8.270 0.040 0.000 0.413 32 A N -2.265 120.581 122.820 0.042 0.000 1.929 32 A HA -0.442 3.892 4.320 0.023 0.000 0.221 32 A C 2.466 180.072 177.584 0.038 0.000 1.211 32 A CA 3.023 55.077 52.037 0.029 0.000 0.657 32 A CB -1.115 17.892 19.000 0.012 0.000 0.827 32 A HN 0.120 8.290 8.150 0.034 0.000 0.462 33 Q N -1.544 118.283 119.800 0.046 0.000 1.941 33 Q HA -0.316 4.045 4.340 0.034 0.000 0.201 33 Q C 2.453 178.503 176.000 0.084 0.000 0.982 33 Q CA 2.905 58.739 55.803 0.051 0.000 0.839 33 Q CB 0.068 28.837 28.738 0.051 0.000 0.904 33 Q HN -0.300 7.906 8.270 0.044 0.091 0.427 34 I N -0.359 120.272 120.570 0.100 0.000 2.227 34 I HA -0.659 3.578 4.170 0.113 0.000 0.250 34 I C 1.989 178.247 176.117 0.235 0.000 1.087 34 I CA 4.198 65.581 61.300 0.137 0.000 1.352 34 I CB -0.482 37.584 38.000 0.111 0.000 1.043 34 I HN -0.347 7.915 8.210 0.087 0.000 0.425 35 K N -0.776 119.768 120.400 0.241 0.000 1.995 35 K HA -0.267 4.385 4.320 0.553 0.000 0.207 35 K C 1.688 178.427 176.600 0.232 0.000 1.041 35 K CA 3.141 59.631 56.287 0.339 0.000 0.942 35 K CB 0.120 32.778 32.500 0.264 0.000 0.731 35 K HN 0.033 8.356 8.250 0.169 0.028 0.439 36 A N -1.208 121.658 122.820 0.077 0.000 1.971 36 A HA -0.342 3.925 4.320 -0.087 0.000 0.222 36 A C 2.128 179.741 177.584 0.047 0.000 1.182 36 A CA 2.891 54.929 52.037 0.002 0.000 0.649 36 A CB -0.898 18.083 19.000 -0.031 0.000 0.818 36 A HN -0.128 8.057 8.150 0.058 0.000 0.458 37 A N -1.353 121.506 122.820 0.065 0.000 1.825 37 A HA -0.340 3.984 4.320 0.007 0.000 0.214 37 A C 1.068 178.659 177.584 0.013 0.000 1.206 37 A CA 2.927 54.987 52.037 0.038 0.000 0.609 37 A CB -0.647 18.385 19.000 0.054 0.000 0.851 37 A HN 0.278 8.458 8.150 0.084 0.022 0.445 38 Y N 0.614 120.834 120.300 -0.133 0.000 2.096 38 Y HA -0.477 4.053 4.550 -0.267 -0.141 0.278 38 Y C 2.198 177.920 175.900 -0.296 0.000 1.192 38 Y CA 3.305 61.199 58.100 -0.344 0.000 1.143 38 Y CB -0.447 37.448 38.460 -0.942 0.000 0.963 38 Y HN -0.831 7.531 8.280 0.136 0.000 0.505 39 Y N -3.556 116.461 120.300 -0.472 0.000 2.114 39 Y HA -0.498 3.673 4.550 -0.633 0.000 0.282 39 Y C 2.253 177.963 175.900 -0.317 0.000 1.165 39 Y CA 4.744 62.587 58.100 -0.427 0.000 1.148 39 Y CB -0.521 37.835 38.460 -0.174 0.000 0.972 39 Y HN -0.114 8.276 8.280 0.185 0.002 0.504 40 R N -2.243 118.219 120.500 -0.062 0.000 2.094 40 R HA -0.459 3.837 4.340 -0.072 0.000 0.239 40 R C 2.499 178.727 176.300 -0.120 0.000 1.137 40 R CA 3.232 59.281 56.100 -0.085 0.000 0.943 40 R CB -0.983 29.266 30.300 -0.084 0.000 0.850 40 R HN -0.364 7.817 8.270 -0.013 0.081 0.433 41 Q N -0.968 118.720 119.800 -0.186 0.000 2.096 41 Q HA -0.279 3.974 4.340 -0.145 0.000 0.208 41 Q C 2.412 178.283 176.000 -0.215 0.000 0.993 41 Q CA 3.139 58.829 55.803 -0.187 0.000 0.862 41 Q CB -0.725 27.901 28.738 -0.186 0.000 0.915 41 Q HN -0.332 7.824 8.270 -0.190 0.000 0.416 42 C N -1.287 117.799 119.300 -0.357 0.000 2.418 42 C HA -0.330 4.044 4.460 -0.144 0.000 0.280 42 C C 2.009 176.712 174.990 -0.478 0.000 1.223 42 C CA 4.989 63.791 59.018 -0.359 0.000 1.736 42 C CB -0.333 27.102 27.740 -0.509 0.000 2.056 42 C HN -0.726 7.190 8.230 -0.524 0.000 0.459 43 F N 0.218 119.888 119.950 -0.465 0.000 2.085 43 F HA -0.381 3.974 4.527 -0.288 0.000 0.299 43 F C 1.171 176.803 175.800 -0.280 0.000 1.096 43 F CA 3.117 60.933 58.000 -0.306 0.000 1.227 43 F CB 0.086 39.032 39.000 -0.090 0.000 0.983 43 F HN -0.717 7.529 8.300 -0.089 0.000 0.482 44 L N -3.652 117.535 121.223 -0.060 0.000 1.971 44 L HA -0.369 3.886 4.340 -0.141 0.000 0.215 44 L C 0.884 177.425 176.870 -0.549 0.000 1.072 44 L CA 3.159 57.779 54.840 -0.368 0.000 0.758 44 L CB 0.279 41.941 42.059 -0.661 0.000 0.889 44 L HN -0.595 7.638 8.230 0.007 0.001 0.433 45 Y N -6.040 114.200 120.300 -0.099 0.000 2.376 45 Y HA 0.073 4.564 4.550 -0.099 0.000 0.326 45 Y C -1.576 174.201 175.900 -0.205 0.000 0.970 45 Y CA -1.984 56.053 58.100 -0.105 0.000 1.248 45 Y CB -0.215 38.233 38.460 -0.021 0.000 1.117 45 Y HN -0.746 7.358 8.280 -0.294 0.000 0.476 46 H N 5.018 124.070 119.070 -0.030 0.000 2.496 46 H HA 0.382 4.901 4.556 -0.060 0.000 0.342 46 H C -0.579 174.628 175.328 -0.203 0.000 1.170 46 H CA -1.435 54.549 56.048 -0.107 0.000 1.274 46 H CB 2.103 31.789 29.762 -0.127 0.000 1.538 46 H HN 0.359 8.692 8.280 0.088 0.000 0.542 47 P HA -0.032 4.187 4.420 -0.336 0.000 0.230 47 P C -0.292 176.952 177.300 -0.094 0.000 1.158 47 P CA 1.489 64.480 63.100 -0.181 0.000 0.769 47 P CB 0.407 32.038 31.700 -0.114 0.000 0.807 48 D N -1.510 118.864 120.400 -0.044 0.000 2.269 48 D HA -0.094 4.512 4.640 -0.057 0.000 0.220 48 D C 1.374 177.642 176.300 -0.054 0.000 0.962 48 D CA 2.857 56.824 54.000 -0.056 0.000 0.884 48 D CB 0.303 41.057 40.800 -0.076 0.000 1.023 48 D HN 0.194 8.506 8.370 0.007 0.063 0.484 49 R N -1.709 118.769 120.500 -0.036 0.000 2.096 49 R HA -0.318 3.997 4.340 -0.042 0.000 0.229 49 R C 0.784 177.060 176.300 -0.040 0.000 1.134 49 R CA 2.028 58.109 56.100 -0.032 0.000 0.917 49 R CB -0.091 30.206 30.300 -0.005 0.000 0.832 49 R HN 0.104 8.369 8.270 -0.008 0.000 0.430 50 N N 1.089 119.759 118.700 -0.050 0.000 2.349 50 N HA -0.193 4.509 4.740 -0.064 0.000 0.296 50 N C 0.603 176.063 175.510 -0.082 0.000 1.304 50 N CA 0.878 53.881 53.050 -0.079 0.000 1.051 50 N CB -1.152 37.256 38.487 -0.132 0.000 1.466 50 N HN -0.479 7.877 8.380 -0.039 0.000 0.487 51 S N 1.919 117.582 115.700 -0.061 0.000 2.357 51 S HA -0.023 4.414 4.470 -0.056 0.000 0.221 51 S C 0.793 175.360 174.600 -0.056 0.000 1.031 51 S CA 2.275 60.443 58.200 -0.054 0.000 0.982 51 S CB 0.454 63.629 63.200 -0.041 0.000 0.853 51 S HN 0.031 8.306 8.310 -0.052 0.004 0.458 52 G N -0.377 108.389 108.800 -0.056 0.000 4.831 52 G HA2 0.099 4.026 3.960 -0.055 0.000 0.231 52 G HA3 0.099 4.033 3.960 -0.043 0.000 0.231 52 G C -1.593 173.270 174.900 -0.061 0.000 1.006 52 G CA -0.356 44.712 45.100 -0.053 0.000 0.792 52 G HN -0.075 8.182 8.290 -0.056 0.000 0.546 53 S N 1.470 117.121 115.700 -0.082 0.000 2.554 53 S HA 0.219 4.639 4.470 -0.083 0.000 0.278 53 S C 0.461 175.007 174.600 -0.091 0.000 1.242 53 S CA -0.518 57.623 58.200 -0.098 0.000 1.051 53 S CB 0.874 63.987 63.200 -0.144 0.000 0.986 53 S HN -0.495 7.760 8.310 -0.092 0.000 0.502 54 A N 6.623 129.395 122.820 -0.079 0.000 1.909 54 A HA 0.185 4.474 4.320 -0.052 0.000 0.209 54 A C 1.552 179.096 177.584 -0.067 0.000 1.247 54 A CA 1.455 53.456 52.037 -0.060 0.000 0.660 54 A CB 0.261 19.235 19.000 -0.043 0.000 0.910 54 A HN 0.631 8.734 8.150 -0.079 0.000 0.465 55 E N -0.330 119.820 120.200 -0.084 0.000 2.085 55 E HA -0.354 3.964 4.350 -0.054 0.000 0.194 55 E C 1.995 178.519 176.600 -0.127 0.000 0.994 55 E CA 2.721 59.069 56.400 -0.088 0.000 0.801 55 E CB -0.163 29.481 29.700 -0.093 0.000 0.743 55 E HN 0.458 8.768 8.360 -0.084 0.000 0.453 56 A N -1.388 121.298 122.820 -0.223 0.000 1.902 56 A HA -0.255 3.824 4.320 -0.401 0.000 0.217 56 A C 1.745 179.272 177.584 -0.095 0.000 1.181 56 A CA 3.006 54.857 52.037 -0.310 0.000 0.623 56 A CB -0.825 17.890 19.000 -0.475 0.000 0.818 56 A HN -0.458 7.558 8.150 -0.224 0.000 0.443 57 A N -1.253 121.518 122.820 -0.081 0.000 1.859 57 A HA -0.380 3.926 4.320 -0.023 0.000 0.217 57 A C 2.451 180.079 177.584 0.073 0.000 1.198 57 A CA 3.213 55.244 52.037 -0.010 0.000 0.629 57 A CB -1.074 17.907 19.000 -0.032 0.000 0.830 57 A HN -0.245 7.837 8.150 -0.113 0.000 0.446 58 E N -1.938 118.282 120.200 0.033 0.000 2.021 58 E HA -0.424 3.957 4.350 0.050 0.000 0.200 58 E C 2.617 179.259 176.600 0.071 0.000 1.015 58 E CA 3.124 59.550 56.400 0.045 0.000 0.824 58 E CB -0.356 29.355 29.700 0.018 0.000 0.762 58 E HN -0.618 7.741 8.360 -0.001 0.000 0.454 59 R N -1.114 119.422 120.500 0.059 0.000 2.113 59 R HA -0.375 3.999 4.340 0.056 0.000 0.244 59 R C 2.275 178.646 176.300 0.120 0.000 1.142 59 R CA 3.234 59.380 56.100 0.076 0.000 0.953 59 R CB -0.139 30.204 30.300 0.072 0.000 0.860 59 R HN -0.596 7.690 8.270 0.027 0.000 0.438 60 F N -1.416 118.541 119.950 0.010 0.000 2.120 60 F HA -0.327 4.232 4.527 0.053 0.000 0.300 60 F C 1.385 177.207 175.800 0.036 0.000 1.095 60 F CA 4.073 62.091 58.000 0.030 0.000 1.249 60 F CB -0.230 38.778 39.000 0.013 0.000 0.995 60 F HN 0.614 8.959 8.300 0.257 0.109 0.480 61 T N 1.150 115.798 114.554 0.156 0.000 2.684 61 T HA -0.385 4.010 4.350 0.074 0.000 0.267 61 T C 2.302 176.998 174.700 -0.007 0.000 1.036 61 T CA 4.101 66.242 62.100 0.069 0.000 1.148 61 T CB -0.594 68.324 68.868 0.083 0.000 0.863 61 T HN -0.417 7.860 8.240 0.217 0.094 0.436 62 R N 0.515 121.018 120.500 0.005 0.000 2.062 62 R HA -0.354 3.981 4.340 -0.008 0.000 0.231 62 R C 2.507 178.786 176.300 -0.036 0.000 1.136 62 R CA 3.559 59.654 56.100 -0.008 0.000 0.948 62 R CB -0.112 30.194 30.300 0.011 0.000 0.845 62 R HN -0.744 7.472 8.270 0.032 0.074 0.430 63 I N -0.775 119.764 120.570 -0.052 0.000 2.091 63 I HA -0.642 3.515 4.170 -0.022 0.000 0.240 63 I C 1.719 177.803 176.117 -0.055 0.000 1.046 63 I CA 3.915 65.178 61.300 -0.062 0.000 1.306 63 I CB -0.319 37.611 38.000 -0.117 0.000 1.018 63 I HN 0.350 8.538 8.210 -0.036 0.000 0.404 64 S N -1.074 114.544 115.700 -0.137 0.000 2.381 64 S HA -0.558 3.929 4.470 0.029 0.000 0.230 64 S C 2.445 177.009 174.600 -0.059 0.000 1.052 64 S CA 3.050 61.203 58.200 -0.077 0.000 1.068 64 S CB -0.461 62.660 63.200 -0.132 0.000 0.918 64 S HN -0.399 7.753 8.310 -0.264 0.000 0.448 65 Q N 1.873 121.635 119.800 -0.064 0.000 2.096 65 Q HA -0.416 3.878 4.340 -0.076 0.000 0.208 65 Q C 2.429 178.371 176.000 -0.096 0.000 0.993 65 Q CA 2.749 58.508 55.803 -0.072 0.000 0.862 65 Q CB -0.562 28.142 28.738 -0.056 0.000 0.915 65 Q HN -0.431 7.716 8.270 -0.063 0.084 0.416 66 A N -0.703 122.070 122.820 -0.078 0.000 1.948 66 A HA -0.240 3.976 4.320 -0.173 0.000 0.220 66 A C 1.261 178.794 177.584 -0.085 0.000 1.177 66 A CA 2.614 54.589 52.037 -0.104 0.000 0.636 66 A CB -0.767 18.198 19.000 -0.058 0.000 0.815 66 A HN -0.098 7.928 8.150 -0.055 0.091 0.449 67 Y N -3.099 117.047 120.300 -0.257 0.000 2.471 67 Y HA -0.077 4.270 4.550 -0.338 0.000 0.321 67 Y C -0.158 175.534 175.900 -0.345 0.000 1.195 67 Y CA -0.239 57.614 58.100 -0.412 0.000 1.272 67 Y CB -0.803 37.079 38.460 -0.964 0.000 1.097 67 Y HN -0.488 7.687 8.280 0.015 0.114 0.507 68 V N 0.583 120.349 119.914 -0.247 0.000 2.950 68 V HA -0.170 3.770 4.120 -0.299 0.000 0.231 68 V C 0.730 176.697 176.094 -0.211 0.000 1.205 68 V CA 2.449 64.606 62.300 -0.238 0.000 1.239 68 V CB 1.306 33.037 31.823 -0.154 0.000 1.050 68 V HN -0.109 7.751 8.190 -0.184 0.220 0.498 69 V N 0.053 119.852 119.914 -0.191 0.000 2.407 69 V HA -0.471 3.571 4.120 -0.130 0.000 0.248 69 V C 0.821 176.802 176.094 -0.189 0.000 1.055 69 V CA 4.785 66.978 62.300 -0.179 0.000 1.049 69 V CB 0.163 31.851 31.823 -0.226 0.000 0.662 69 V HN -0.606 7.472 8.190 -0.187 0.000 0.455 70 L N -6.258 114.820 121.223 -0.241 0.000 2.408 70 L HA 0.100 4.346 4.340 -0.157 0.000 0.215 70 L C 1.621 178.365 176.870 -0.211 0.000 1.081 70 L CA 0.355 55.065 54.840 -0.216 0.000 0.840 70 L CB 0.151 42.035 42.059 -0.293 0.000 1.002 70 L HN -0.990 7.071 8.230 -0.261 0.013 0.468 71 G N -1.918 106.686 108.800 -0.326 0.000 2.547 71 G HA2 -0.383 3.201 3.960 -0.627 0.000 0.221 71 G HA3 -0.383 3.291 3.960 -0.708 -0.139 0.221 71 G C -0.272 174.437 174.900 -0.319 0.000 1.140 71 G CA 1.401 46.190 45.100 -0.519 0.000 0.760 71 G HN -0.226 7.790 8.290 -0.327 0.078 0.583 72 S N -0.368 115.201 115.700 -0.218 0.000 2.451 72 S HA 0.162 4.552 4.470 -0.133 0.000 0.301 72 S C 0.040 174.591 174.600 -0.081 0.000 1.116 72 S CA -2.301 55.818 58.200 -0.136 0.000 1.093 72 S CB 1.085 64.215 63.200 -0.116 0.000 1.017 72 S HN -0.888 7.279 8.310 -0.217 0.013 0.482 73 A N 9.013 131.802 122.820 -0.052 0.000 1.849 73 A HA -0.330 3.983 4.320 -0.012 0.000 0.217 73 A C 1.764 179.344 177.584 -0.007 0.000 1.202 73 A CA 3.371 55.396 52.037 -0.020 0.000 0.629 73 A CB -0.654 18.340 19.000 -0.010 0.000 0.834 73 A HN 0.856 8.973 8.150 -0.055 0.000 0.447 74 T N 1.534 116.081 114.554 -0.011 0.000 2.564 74 T HA -0.475 3.879 4.350 0.005 0.000 0.264 74 T C 1.878 176.583 174.700 0.009 0.000 1.100 74 T CA 3.698 65.797 62.100 -0.002 0.000 1.171 74 T CB -0.878 67.984 68.868 -0.010 0.000 0.863 74 T HN 0.218 8.447 8.240 -0.019 0.000 0.430 75 L N 0.761 121.981 121.223 -0.005 0.000 1.976 75 L HA -0.529 3.825 4.340 0.022 0.000 0.223 75 L C 1.985 178.885 176.870 0.051 0.000 1.081 75 L CA 3.392 58.237 54.840 0.010 0.000 0.784 75 L CB -0.730 41.311 42.059 -0.030 0.000 0.896 75 L HN -0.395 7.821 8.230 -0.024 0.000 0.438 76 R N -2.520 118.001 120.500 0.035 0.000 2.159 76 R HA -0.522 3.884 4.340 0.109 0.000 0.252 76 R C 2.478 178.857 176.300 0.131 0.000 1.144 76 R CA 3.749 59.903 56.100 0.090 0.000 0.961 76 R CB -0.198 30.143 30.300 0.070 0.000 0.877 76 R HN -0.527 7.741 8.270 -0.004 0.000 0.444 77 R N -3.261 117.289 120.500 0.083 0.000 2.092 77 R HA -0.263 4.124 4.340 0.078 0.000 0.231 77 R C 2.228 178.574 176.300 0.075 0.000 1.119 77 R CA 3.140 59.283 56.100 0.072 0.000 0.970 77 R CB -0.345 29.980 30.300 0.042 0.000 0.864 77 R HN -0.301 7.907 8.270 0.057 0.097 0.440 78 K N -0.084 120.362 120.400 0.077 0.000 1.978 78 K HA -0.360 3.984 4.320 0.039 0.000 0.214 78 K C 2.499 179.156 176.600 0.095 0.000 1.049 78 K CA 3.241 59.569 56.287 0.069 0.000 0.939 78 K CB -0.332 32.206 32.500 0.064 0.000 0.721 78 K HN -0.113 8.073 8.250 0.070 0.106 0.441 79 Y N 0.307 120.625 120.300 0.029 0.000 2.241 79 Y HA -0.453 4.116 4.550 0.032 0.000 0.286 79 Y C 1.731 177.662 175.900 0.052 0.000 1.166 79 Y CA 2.775 60.903 58.100 0.046 0.000 1.203 79 Y CB -0.110 38.394 38.460 0.074 0.000 0.977 79 Y HN -0.273 8.161 8.280 0.257 0.000 0.529 80 D N -1.628 118.861 120.400 0.149 0.000 2.123 80 D HA -0.246 4.453 4.640 0.098 0.000 0.196 80 D C 1.466 177.749 176.300 -0.028 0.000 0.992 80 D CA 2.540 56.582 54.000 0.071 0.000 0.833 80 D CB 0.027 40.880 40.800 0.087 0.000 0.954 80 D HN -0.585 7.787 8.370 0.202 0.119 0.455 81 R N -3.331 117.152 120.500 -0.029 0.000 2.317 81 R HA 0.160 4.473 4.340 -0.044 0.000 0.208 81 R C 0.301 176.548 176.300 -0.088 0.000 0.914 81 R CA -1.025 55.047 56.100 -0.047 0.000 1.060 81 R CB -0.395 29.892 30.300 -0.021 0.000 1.015 81 R HN -0.516 7.663 8.270 0.001 0.092 0.498 82 G N -0.785 107.923 108.800 -0.153 0.000 2.160 82 G HA2 -0.355 3.402 3.960 -0.339 0.000 0.244 82 G HA3 -0.355 3.497 3.960 -0.181 0.000 0.244 82 G C 0.048 174.882 174.900 -0.111 0.000 1.022 82 G CA 0.669 45.648 45.100 -0.200 0.000 0.741 82 G HN -0.381 7.585 8.290 -0.166 0.224 0.508 83 L N -3.881 117.308 121.223 -0.057 0.000 2.307 83 L HA 0.017 4.338 4.340 -0.031 0.000 0.211 83 L C 0.442 177.315 176.870 0.005 0.000 1.099 83 L CA -0.050 54.778 54.840 -0.021 0.000 0.816 83 L CB 0.365 42.421 42.059 -0.004 0.000 0.952 83 L HN -0.003 8.090 8.230 -0.048 0.109 0.455 84 L N -0.632 120.617 121.223 0.043 0.000 2.490 84 L HA -0.255 4.128 4.340 0.071 0.000 0.274 84 L C -0.576 176.333 176.870 0.065 0.000 1.201 84 L CA 1.250 56.148 54.840 0.097 0.000 0.869 84 L CB 0.222 42.434 42.059 0.254 0.000 1.123 84 L HN -0.624 7.631 8.230 0.041 0.000 0.484 85 S N 3.126 118.855 115.700 0.048 0.000 2.685 85 S HA 0.322 4.809 4.470 0.028 0.000 0.282 85 S C 0.034 174.649 174.600 0.027 0.000 1.159 85 S CA -0.866 57.350 58.200 0.027 0.000 0.833 85 S CB 2.394 65.598 63.200 0.005 0.000 1.151 85 S HN -0.267 8.070 8.310 0.045 0.000 0.485 86 D N 1.630 122.041 120.400 0.017 0.000 2.127 86 D HA -0.370 4.282 4.640 0.018 0.000 0.190 86 D C 1.568 177.873 176.300 0.007 0.000 1.000 86 D CA 3.822 57.830 54.000 0.013 0.000 0.839 86 D CB -0.590 40.215 40.800 0.008 0.000 0.955 86 D HN 0.344 8.720 8.370 0.011 0.000 0.446 87 E N -0.855 119.348 120.200 0.004 0.000 2.197 87 E HA -0.391 3.959 4.350 -0.000 0.000 0.205 87 E C 2.397 178.996 176.600 -0.001 0.000 1.029 87 E CA 2.883 59.283 56.400 0.001 0.000 0.828 87 E CB -0.405 29.295 29.700 -0.001 0.000 0.737 87 E HN 0.478 8.840 8.360 0.003 0.000 0.464 88 D N -0.873 119.528 120.400 0.002 0.000 2.103 88 D HA -0.171 4.464 4.640 -0.008 0.000 0.199 88 D C 2.235 178.528 176.300 -0.011 0.000 0.978 88 D CA 2.857 56.855 54.000 -0.003 0.000 0.829 88 D CB -0.428 40.376 40.800 0.006 0.000 0.981 88 D HN -0.242 8.001 8.370 0.008 0.132 0.464 89 L N -3.016 118.204 121.223 -0.005 0.000 2.012 89 L HA -0.324 4.000 4.340 -0.026 0.000 0.210 89 L C 1.364 178.225 176.870 -0.014 0.000 1.073 89 L CA 2.733 57.566 54.840 -0.013 0.000 0.748 89 L CB -0.273 41.785 42.059 -0.002 0.000 0.891 89 L HN -0.685 7.473 8.230 0.006 0.075 0.431 90 R N -5.094 115.402 120.500 -0.007 0.000 2.100 90 R HA -0.052 4.285 4.340 -0.006 0.000 0.220 90 R C 1.156 177.451 176.300 -0.008 0.000 1.091 90 R CA 0.183 56.279 56.100 -0.005 0.000 0.986 90 R CB 0.785 31.084 30.300 -0.001 0.000 0.888 90 R HN -0.241 8.027 8.270 -0.003 0.000 0.444 91 G N 2.640 111.435 108.800 -0.010 0.000 2.331 91 G HA2 -0.197 3.853 3.960 -0.011 0.000 0.254 91 G HA3 -0.197 3.754 3.960 -0.016 0.000 0.254 91 G C -1.049 173.846 174.900 -0.008 0.000 0.879 91 G CA -0.332 44.761 45.100 -0.011 0.000 1.287 91 G HN 0.136 8.303 8.290 -0.008 0.118 0.383 92 P HA -0.093 4.326 4.420 -0.002 0.000 0.223 92 P C 0.328 177.626 177.300 -0.004 0.000 1.151 92 P CA 0.313 63.411 63.100 -0.004 0.000 0.787 92 P CB 0.354 32.052 31.700 -0.003 0.000 0.788 93 G N 1.023 109.820 108.800 -0.006 0.000 2.428 93 G HA2 -0.081 3.876 3.960 -0.004 0.000 0.290 93 G HA3 -0.081 3.875 3.960 -0.007 0.000 0.290 93 G C -1.118 173.778 174.900 -0.006 0.000 0.996 93 G CA 0.452 45.548 45.100 -0.006 0.000 1.406 93 G HN 0.054 8.306 8.290 -0.007 0.034 0.445 94 S N 2.671 118.369 115.700 -0.004 0.000 2.547 94 S HA 0.140 4.608 4.470 -0.004 0.000 0.281 94 S C -0.611 173.989 174.600 -0.001 0.000 1.118 94 S CA 0.063 58.261 58.200 -0.002 0.000 0.947 94 S CB 2.358 65.558 63.200 -0.001 0.000 1.053 94 S HN -0.456 7.853 8.310 -0.003 0.000 0.482 95 G N 2.641 111.441 108.800 -0.001 0.000 2.599 95 G HA2 -0.150 3.810 3.960 0.001 0.000 0.440 95 G HA3 -0.150 3.810 3.960 0.000 0.000 0.440 95 G C -2.709 172.191 174.900 -0.000 0.000 1.018 95 G CA -0.994 44.106 45.100 0.000 0.000 1.311 95 G HN 0.204 8.494 8.290 -0.001 0.000 0.604 96 P HA 0.109 4.529 4.420 -0.001 0.000 0.268 96 P C -0.574 176.727 177.300 0.001 0.000 1.282 96 P CA -0.615 62.484 63.100 -0.000 0.000 0.880 96 P CB 0.167 31.867 31.700 0.001 0.000 0.971 97 S N 4.896 120.596 115.700 0.000 0.000 2.953 97 S HA -0.158 4.312 4.470 0.001 0.000 0.348 97 S C -0.199 174.402 174.600 0.001 0.000 1.215 97 S CA 1.450 59.650 58.200 0.001 0.000 1.019 97 S CB 0.441 63.642 63.200 0.000 0.000 0.726 97 S HN 0.254 8.564 8.310 -0.000 0.000 0.503 98 S N 1.451 117.152 115.700 0.002 0.000 2.570 98 S HA 0.294 4.766 4.470 0.002 0.000 0.286 98 S C -0.695 173.906 174.600 0.002 0.000 1.143 98 S CA 0.280 58.481 58.200 0.002 0.000 0.921 98 S CB 2.361 65.562 63.200 0.003 0.000 1.108 98 S HN 0.559 8.870 8.310 0.001 0.000 0.456 99 G N 0.000 108.801 108.800 0.002 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 99 G CA 0.000 45.101 45.100 0.002 0.000 0.502 99 G HN 0.000 8.291 8.290 0.002 0.000 0.925