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 2dju_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPKP PIDLVVTETT ATSVTLTWDS GNSEPVTYYG IQYRAAGTEG DATA SEQUENCE PFQEVDGVAT TRYSIGGLSP FSEYAFRVLA VNSIGRGPPS EAVRARTGEQ DATA SEQUENCE SGPSSG 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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 S N 2.361 118.050 115.700 -0.018 0.000 2.592 2 S HA 0.177 4.634 4.470 -0.022 0.000 0.243 2 S C -0.929 173.661 174.600 -0.017 0.000 1.160 2 S CA -0.057 58.132 58.200 -0.019 0.000 1.145 2 S CB 0.129 63.319 63.200 -0.018 0.000 0.909 2 S HN 0.129 8.429 8.310 -0.016 0.000 0.487 3 S N 0.982 116.672 115.700 -0.016 0.000 2.547 3 S HA 0.228 4.689 4.470 -0.014 0.000 0.281 3 S C -1.096 173.494 174.600 -0.016 0.000 1.118 3 S CA -0.021 58.170 58.200 -0.014 0.000 0.947 3 S CB 1.015 64.208 63.200 -0.012 0.000 1.053 3 S HN -0.468 7.769 8.310 -0.017 0.063 0.482 4 G N 2.315 111.106 108.800 -0.015 0.000 3.338 4 G HA2 -0.142 3.810 3.960 -0.014 0.000 0.686 4 G HA3 -0.142 3.808 3.960 -0.016 0.000 0.686 4 G C -0.624 174.265 174.900 -0.019 0.000 1.053 4 G CA -0.540 44.551 45.100 -0.016 0.000 0.852 4 G HN 0.124 8.406 8.290 -0.014 0.000 0.545 5 S N 2.806 118.494 115.700 -0.019 0.000 2.921 5 S HA 0.112 4.566 4.470 -0.026 0.000 0.244 5 S C 0.059 174.644 174.600 -0.025 0.000 1.291 5 S CA -0.404 57.783 58.200 -0.023 0.000 1.010 5 S CB 0.255 63.444 63.200 -0.019 0.000 1.255 5 S HN 0.248 8.548 8.310 -0.016 0.000 0.492 6 S N 7.708 123.391 115.700 -0.028 0.000 3.729 6 S HA 0.117 4.572 4.470 -0.025 0.000 0.235 6 S C -0.780 173.797 174.600 -0.039 0.000 1.367 6 S CA -0.790 57.392 58.200 -0.029 0.000 0.907 6 S CB -0.425 62.759 63.200 -0.027 0.000 1.471 6 S HN 0.296 8.589 8.310 -0.030 0.000 0.476 7 G N 3.986 112.762 108.800 -0.041 0.000 2.315 7 G HA2 -0.124 3.805 3.960 -0.052 0.000 0.296 7 G HA3 -0.124 3.797 3.960 -0.066 0.000 0.296 7 G C -3.292 171.572 174.900 -0.061 0.000 1.289 7 G CA -0.612 44.455 45.100 -0.056 0.000 0.996 7 G HN -0.919 7.315 8.290 -0.034 0.035 0.487 8 P HA 0.087 4.469 4.420 -0.064 0.000 0.274 8 P C -0.881 176.371 177.300 -0.080 0.000 1.260 8 P CA -0.809 62.236 63.100 -0.091 0.000 0.793 8 P CB 1.252 32.858 31.700 -0.157 0.000 1.048 9 K N -1.802 118.564 120.400 -0.057 0.000 2.118 9 K HA 0.372 4.666 4.320 -0.043 0.000 0.254 9 K C -1.697 174.882 176.600 -0.035 0.000 0.961 9 K CA -2.990 53.276 56.287 -0.035 0.000 0.876 9 K CB 0.082 32.579 32.500 -0.004 0.000 1.077 9 K HN 0.161 8.384 8.250 -0.045 0.000 0.440 10 P HA 0.218 4.599 4.420 -0.065 0.000 0.271 10 P C -1.862 175.455 177.300 0.028 0.000 1.218 10 P CA -1.478 61.603 63.100 -0.032 0.000 0.780 10 P CB -0.643 31.030 31.700 -0.045 0.000 0.901 11 P HA 0.121 4.746 4.420 0.213 -0.077 0.272 11 P C -1.010 176.340 177.300 0.082 0.000 1.223 11 P CA -0.588 62.581 63.100 0.117 0.000 0.784 11 P CB 1.025 32.717 31.700 -0.014 0.000 0.923 12 I N -5.290 115.366 120.570 0.144 0.000 3.237 12 I HA 0.461 4.678 4.170 0.078 0.000 0.308 12 I C -0.824 175.385 176.117 0.154 0.000 1.093 12 I CA -2.069 59.298 61.300 0.111 0.000 1.001 12 I CB 3.420 41.470 38.000 0.082 0.000 1.245 12 I HN -0.685 7.641 8.210 0.193 0.000 0.485 13 D N -2.768 117.698 120.400 0.111 0.000 2.800 13 D HA -0.282 4.407 4.640 0.081 0.000 0.232 13 D C -1.050 175.343 176.300 0.156 0.000 1.137 13 D CA 1.503 55.570 54.000 0.111 0.000 0.718 13 D CB -1.154 39.703 40.800 0.095 0.000 1.084 13 D HN 0.617 9.037 8.370 0.083 0.000 0.432 14 L N 0.593 121.904 121.223 0.147 0.000 2.536 14 L HA 0.189 4.888 4.340 0.263 -0.202 0.282 14 L C -0.712 176.238 176.870 0.132 0.000 1.147 14 L CA 0.956 55.895 54.840 0.165 0.000 0.936 14 L CB 0.255 42.370 42.059 0.094 0.000 1.279 14 L HN 0.048 8.334 8.230 0.111 0.010 0.461 15 V N 5.690 125.687 119.914 0.138 0.000 3.049 15 V HA 0.287 4.465 4.120 0.096 0.000 0.309 15 V C -2.382 173.758 176.094 0.077 0.000 1.148 15 V CA -1.294 61.064 62.300 0.095 0.000 0.990 15 V CB 4.850 36.713 31.823 0.068 0.000 1.039 15 V HN 0.492 8.788 8.190 0.176 0.000 0.430 16 V N 3.915 123.862 119.914 0.056 0.000 2.427 16 V HA 0.644 4.898 4.120 0.001 -0.134 0.286 16 V C -1.169 174.933 176.094 0.012 0.000 1.034 16 V CA -1.870 60.441 62.300 0.018 0.000 0.893 16 V CB 2.042 33.873 31.823 0.012 0.000 0.982 16 V HN 0.157 8.388 8.190 0.068 0.000 0.452 17 T N 7.977 122.525 114.554 -0.010 0.000 3.021 17 T HA 0.089 4.439 4.350 0.000 0.000 0.245 17 T C -0.220 174.473 174.700 -0.011 0.000 1.028 17 T CA 0.742 62.836 62.100 -0.011 0.000 1.139 17 T CB 0.879 69.732 68.868 -0.026 0.000 0.884 17 T HN 0.353 8.577 8.240 -0.026 0.000 0.457 18 E N 0.820 121.005 120.200 -0.025 0.000 2.227 18 E HA 0.365 4.710 4.350 -0.007 0.000 0.268 18 E C -1.860 174.731 176.600 -0.016 0.000 0.907 18 E CA -1.658 54.730 56.400 -0.021 0.000 0.786 18 E CB 3.073 32.752 29.700 -0.035 0.000 1.191 18 E HN -0.474 7.862 8.360 -0.040 0.000 0.411 19 T N 1.638 116.197 114.554 0.007 0.000 3.050 19 T HA 0.292 4.652 4.350 0.016 0.000 0.310 19 T C -0.891 173.832 174.700 0.038 0.000 0.978 19 T CA -1.284 60.834 62.100 0.030 0.000 1.013 19 T CB 1.626 70.534 68.868 0.066 0.000 1.000 19 T HN 0.257 8.504 8.240 0.011 0.000 0.447 20 T N 4.091 118.662 114.554 0.029 0.000 2.927 20 T HA 0.141 4.510 4.350 0.032 0.000 0.281 20 T C 0.968 175.704 174.700 0.060 0.000 0.998 20 T CA -1.137 60.983 62.100 0.032 0.000 1.019 20 T CB 1.832 70.704 68.868 0.008 0.000 1.061 20 T HN 0.302 8.448 8.240 0.014 0.102 0.518 21 A N 0.761 123.617 122.820 0.061 0.000 1.972 21 A HA -0.170 4.479 4.320 0.114 -0.260 0.219 21 A C 0.675 178.306 177.584 0.078 0.000 1.169 21 A CA 2.740 54.828 52.037 0.084 0.000 0.635 21 A CB -0.056 18.987 19.000 0.072 0.000 0.810 21 A HN 0.543 8.721 8.150 0.047 0.000 0.446 22 T N -10.400 104.184 114.554 0.049 0.000 3.288 22 T HA 0.217 4.726 4.350 0.044 -0.133 0.293 22 T C -1.255 173.455 174.700 0.016 0.000 1.008 22 T CA -0.987 61.134 62.100 0.036 0.000 0.929 22 T CB 0.154 69.039 68.868 0.029 0.000 1.152 22 T HN -0.220 8.022 8.240 0.038 0.021 0.517 23 S N 0.080 115.790 115.700 0.016 0.000 2.611 23 S HA 0.730 5.361 4.470 -0.020 -0.173 0.268 23 S C -2.180 172.411 174.600 -0.015 0.000 1.156 23 S CA 0.060 58.251 58.200 -0.015 0.000 0.817 23 S CB 3.809 66.984 63.200 -0.041 0.000 1.122 23 S HN -0.705 7.438 8.310 0.034 0.187 0.466 24 V N -1.154 118.712 119.914 -0.081 0.000 3.048 24 V HA 0.191 4.274 4.120 -0.063 0.000 0.303 24 V C -1.915 174.051 176.094 -0.214 0.000 1.214 24 V CA -0.574 61.650 62.300 -0.125 0.000 0.984 24 V CB 4.390 36.126 31.823 -0.145 0.000 1.054 24 V HN 0.902 9.021 8.190 -0.118 0.000 0.430 25 T N 6.948 121.402 114.554 -0.168 0.000 2.788 25 T HA 0.224 4.471 4.350 -0.171 0.000 0.296 25 T C -2.019 172.601 174.700 -0.134 0.000 1.009 25 T CA 0.135 62.145 62.100 -0.151 0.000 0.949 25 T CB 0.687 69.492 68.868 -0.105 0.000 0.946 25 T HN 0.759 8.827 8.240 -0.119 0.100 0.453 26 L N 8.784 129.943 121.223 -0.106 0.000 2.325 26 L HA 0.354 4.684 4.340 -0.017 0.000 0.278 26 L C -2.164 174.787 176.870 0.136 0.000 1.023 26 L CA -1.433 53.416 54.840 0.014 0.000 0.811 26 L CB 3.778 45.836 42.059 -0.002 0.000 1.249 26 L HN 0.443 8.615 8.230 -0.095 0.000 0.431 27 T N -0.441 114.209 114.554 0.159 0.000 2.916 27 T HA 0.621 4.816 4.350 -0.260 0.000 0.292 27 T C -1.381 173.479 174.700 0.267 0.000 1.055 27 T CA -1.811 60.299 62.100 0.017 0.000 1.009 27 T CB 2.785 71.607 68.868 -0.076 0.000 1.118 27 T HN 0.726 8.953 8.240 0.156 0.107 0.497 28 W N -2.136 119.140 121.300 -0.040 0.000 2.929 28 W HA 0.508 5.340 4.660 -0.020 -0.184 0.363 28 W C -3.036 173.449 176.519 -0.055 0.000 1.168 28 W CA -0.399 56.926 57.345 -0.034 0.000 1.163 28 W CB 1.212 30.661 29.460 -0.019 0.000 1.455 28 W HN -0.303 7.568 8.180 -0.516 0.000 0.568 29 D N -0.311 120.220 120.400 0.220 0.000 2.269 29 D HA 0.445 5.042 4.640 -0.071 0.000 0.244 29 D C 1.374 177.796 176.300 0.203 0.000 0.992 29 D CA -2.260 51.790 54.000 0.085 0.000 0.894 29 D CB 3.765 44.604 40.800 0.066 0.000 1.248 29 D HN 0.203 8.669 8.370 0.341 0.108 0.468 30 S N 3.663 119.410 115.700 0.078 0.000 2.372 30 S HA -0.370 4.154 4.470 0.091 0.000 0.227 30 S C 1.593 176.330 174.600 0.228 0.000 1.044 30 S CA 2.713 60.993 58.200 0.134 0.000 1.050 30 S CB 0.166 63.418 63.200 0.086 0.000 0.901 30 S HN 0.525 8.834 8.310 -0.003 0.000 0.447 31 G N 1.618 110.507 108.800 0.149 0.000 3.078 31 G HA2 -0.482 3.535 3.960 0.095 0.000 0.227 31 G HA3 -0.482 3.563 3.960 0.142 0.000 0.227 31 G C -1.257 173.702 174.900 0.098 0.000 1.306 31 G CA 0.850 46.024 45.100 0.123 0.000 0.841 31 G HN -0.163 8.390 8.290 0.110 -0.197 0.530 32 N N 1.615 120.390 118.700 0.124 0.000 2.479 32 N HA 0.061 4.836 4.740 0.058 0.000 0.285 32 N C 0.131 175.689 175.510 0.079 0.000 1.075 32 N CA -0.609 52.492 53.050 0.085 0.000 0.967 32 N CB 0.912 39.442 38.487 0.072 0.000 1.137 32 N HN -0.211 8.178 8.380 0.186 0.102 0.472 33 S N 0.589 116.320 115.700 0.052 0.000 2.395 33 S HA -0.198 4.300 4.470 0.047 0.000 0.225 33 S C 0.159 174.785 174.600 0.043 0.000 1.027 33 S CA 1.797 60.023 58.200 0.043 0.000 0.965 33 S CB 0.289 63.506 63.200 0.029 0.000 0.812 33 S HN 0.289 8.623 8.310 0.041 0.000 0.482 34 E N 2.459 122.681 120.200 0.037 0.000 2.415 34 E HA 0.088 4.454 4.350 0.028 0.000 0.262 34 E C -1.950 174.678 176.600 0.046 0.000 1.038 34 E CA -1.764 54.655 56.400 0.031 0.000 0.921 34 E CB -0.214 29.495 29.700 0.016 0.000 0.950 34 E HN -0.434 7.945 8.360 0.032 0.000 0.438 35 P HA 0.030 4.497 4.420 0.078 0.000 0.269 35 P C -1.184 176.149 177.300 0.054 0.000 1.252 35 P CA 0.023 63.158 63.100 0.058 0.000 0.780 35 P CB -0.075 31.652 31.700 0.046 0.000 0.829 36 V N 3.881 123.846 119.914 0.085 0.000 2.837 36 V HA 0.054 4.166 4.120 -0.013 0.000 0.310 36 V C 0.320 176.466 176.094 0.086 0.000 1.059 36 V CA -1.568 60.753 62.300 0.035 0.000 1.004 36 V CB 0.957 32.746 31.823 -0.057 0.000 1.045 36 V HN -0.197 8.075 8.190 0.136 0.000 0.465 37 T N 4.879 119.460 114.554 0.044 0.000 2.643 37 T HA -0.086 4.351 4.350 0.145 0.000 0.256 37 T C -0.769 174.096 174.700 0.274 0.000 1.061 37 T CA 3.484 65.674 62.100 0.151 0.000 1.163 37 T CB 0.740 69.725 68.868 0.194 0.000 0.865 37 T HN 0.052 8.269 8.240 -0.038 0.000 0.407 38 Y N -5.144 115.202 120.300 0.077 0.000 2.728 38 Y HA 0.213 4.960 4.550 0.329 0.000 0.330 38 Y C -3.125 172.861 175.900 0.142 0.000 1.234 38 Y CA -2.105 56.110 58.100 0.192 0.000 1.070 38 Y CB 1.387 39.918 38.460 0.118 0.000 1.300 38 Y HN -0.649 7.572 8.280 -0.098 0.000 0.467 39 Y N -1.781 118.566 120.300 0.079 0.000 2.338 39 Y HA 0.538 5.064 4.550 -0.266 -0.136 0.333 39 Y C 0.240 176.164 175.900 0.040 0.000 0.968 39 Y CA -1.401 56.668 58.100 -0.052 0.000 1.123 39 Y CB 2.657 41.188 38.460 0.119 0.000 1.165 39 Y HN -0.369 8.316 8.280 0.674 0.000 0.452 40 G N 1.360 110.160 108.800 0.001 0.000 2.504 40 G HA2 0.583 4.863 3.960 0.205 0.000 0.288 40 G HA3 0.583 4.591 3.960 0.080 0.000 0.288 40 G C -2.468 172.422 174.900 -0.017 0.000 1.182 40 G CA -1.377 43.775 45.100 0.087 0.000 0.894 40 G HN 0.221 8.376 8.290 -0.226 0.000 0.521 41 I N -0.940 119.637 120.570 0.011 0.000 2.647 41 I HA 0.481 4.799 4.170 -0.031 -0.166 0.295 41 I C -1.813 174.428 176.117 0.206 0.000 1.078 41 I CA -1.078 60.242 61.300 0.034 0.000 1.048 41 I CB 3.812 41.787 38.000 -0.041 0.000 1.239 41 I HN 0.079 8.321 8.210 0.054 0.000 0.421 42 Q N 4.139 124.099 119.800 0.267 0.000 2.347 42 Q HA 0.615 5.350 4.340 0.317 -0.204 0.271 42 Q C -1.763 174.571 176.000 0.557 0.000 1.064 42 Q CA -1.613 54.392 55.803 0.335 0.000 0.800 42 Q CB 3.655 32.486 28.738 0.154 0.000 1.304 42 Q HN 0.095 8.482 8.270 0.195 0.000 0.438 43 Y N -4.502 115.989 120.300 0.319 0.000 2.641 43 Y HA 0.944 5.929 4.550 0.453 -0.163 0.333 43 Y C -2.444 173.574 175.900 0.197 0.000 1.174 43 Y CA -2.240 56.049 58.100 0.314 0.000 1.057 43 Y CB 3.443 41.979 38.460 0.127 0.000 1.322 43 Y HN -0.523 7.897 8.280 0.119 -0.069 0.457 44 R N -1.673 118.883 120.500 0.092 0.000 2.739 44 R HA 0.200 4.534 4.340 -0.010 0.000 0.266 44 R C -1.935 174.224 176.300 -0.234 0.000 1.044 44 R CA -0.714 55.230 56.100 -0.259 0.000 0.885 44 R CB 3.431 33.059 30.300 -1.120 0.000 1.260 44 R HN -0.131 8.316 8.270 0.294 0.000 0.477 45 A N 2.506 125.100 122.820 -0.376 0.000 2.567 45 A HA -0.164 2.854 4.320 -2.364 -0.116 0.263 45 A C -0.478 176.742 177.584 -0.607 0.000 1.030 45 A CA 0.930 52.364 52.037 -1.006 0.000 0.833 45 A CB -0.518 18.152 19.000 -0.550 0.000 0.924 45 A HN 0.420 8.569 8.150 -0.001 0.000 0.518 46 A N 4.902 127.382 122.820 -0.567 0.000 2.563 46 A HA -0.204 4.040 4.320 -0.127 0.000 0.256 46 A C -0.115 177.349 177.584 -0.200 0.000 1.056 46 A CA 1.564 53.449 52.037 -0.255 0.000 0.775 46 A CB -0.381 18.499 19.000 -0.202 0.000 0.973 46 A HN -0.065 7.485 8.150 -0.830 0.102 0.516 47 G N 4.118 112.853 108.800 -0.108 0.000 3.145 47 G HA2 -0.148 3.781 3.960 -0.052 0.000 0.195 47 G HA3 -0.148 3.744 3.960 -0.115 0.000 0.195 47 G C -0.453 174.414 174.900 -0.056 0.000 2.278 47 G CA -0.411 44.639 45.100 -0.083 0.000 1.441 47 G HN 0.314 8.580 8.290 -0.040 0.000 0.452 48 T N 3.309 117.795 114.554 -0.112 0.000 2.923 48 T HA -0.275 4.036 4.350 -0.065 0.000 0.309 48 T C -0.269 174.429 174.700 -0.003 0.000 1.059 48 T CA 2.009 64.054 62.100 -0.092 0.000 1.133 48 T CB 0.519 69.286 68.868 -0.168 0.000 1.053 48 T HN -0.206 7.933 8.240 -0.168 0.000 0.530 49 E N 3.209 123.427 120.200 0.030 0.000 2.511 49 E HA 0.134 4.591 4.350 0.178 0.000 0.214 49 E C -0.495 176.169 176.600 0.108 0.000 1.062 49 E CA -0.322 56.136 56.400 0.098 0.000 1.213 49 E CB -0.304 29.426 29.700 0.050 0.000 1.214 49 E HN 0.203 8.563 8.360 -0.000 0.000 0.441 50 G N 1.755 110.614 108.800 0.098 0.000 2.990 50 G HA2 0.421 4.425 3.960 0.074 0.000 0.208 50 G HA3 0.421 4.390 3.960 0.015 0.000 0.208 50 G C -2.701 172.311 174.900 0.187 0.000 1.334 50 G CA -1.590 43.559 45.100 0.081 0.000 1.024 50 G HN -0.388 7.843 8.290 0.043 0.084 0.574 51 P HA 0.015 4.569 4.420 0.223 0.000 0.271 51 P C -1.727 175.677 177.300 0.175 0.000 1.216 51 P CA -0.066 63.134 63.100 0.166 0.000 0.771 51 P CB 0.631 32.368 31.700 0.061 0.000 0.864 52 F N 0.675 120.594 119.950 -0.052 0.000 2.425 52 F HA 0.046 4.519 4.527 -0.089 0.000 0.331 52 F C 0.139 175.867 175.800 -0.119 0.000 1.085 52 F CA -2.031 55.922 58.000 -0.078 0.000 1.028 52 F CB 1.301 40.275 39.000 -0.043 0.000 1.177 52 F HN -0.231 8.341 8.300 0.454 0.000 0.487 53 Q N 0.173 119.892 119.800 -0.134 0.000 2.498 53 Q HA -0.276 3.961 4.340 -0.172 0.000 0.299 53 Q C -1.381 174.587 176.000 -0.054 0.000 1.178 53 Q CA 1.424 57.078 55.803 -0.247 0.000 0.997 53 Q CB 0.545 28.809 28.738 -0.790 0.000 1.306 53 Q HN 0.144 8.256 8.270 -0.263 0.000 0.468 54 E N 0.505 120.700 120.200 -0.007 0.000 2.263 54 E HA 0.588 5.150 4.350 0.099 -0.153 0.268 54 E C -1.523 175.136 176.600 0.099 0.000 0.884 54 E CA -1.239 55.202 56.400 0.068 0.000 0.766 54 E CB 2.837 32.567 29.700 0.051 0.000 1.196 54 E HN 0.125 8.462 8.360 -0.038 0.000 0.416 55 V N 5.670 125.659 119.914 0.126 0.000 2.525 55 V HA 0.348 4.526 4.120 0.096 0.000 0.299 55 V C -1.984 174.156 176.094 0.077 0.000 1.034 55 V CA -1.367 60.992 62.300 0.100 0.000 0.863 55 V CB 2.635 34.517 31.823 0.100 0.000 0.999 55 V HN 0.373 8.642 8.190 0.132 0.000 0.423 56 D N 4.399 124.831 120.400 0.053 0.000 2.481 56 D HA 0.158 4.929 4.640 0.218 0.000 0.244 56 D C -0.275 175.964 176.300 -0.101 0.000 1.057 56 D CA -1.001 53.008 54.000 0.015 0.000 0.848 56 D CB 1.810 42.546 40.800 -0.106 0.000 1.388 56 D HN 0.188 8.579 8.370 0.035 0.000 0.475 57 G N 0.693 109.421 108.800 -0.120 0.000 2.247 57 G HA2 -0.262 3.606 3.960 -0.154 0.000 0.111 57 G HA3 -0.262 3.669 3.960 -0.050 0.000 0.111 57 G C -1.212 173.753 174.900 0.109 0.000 1.045 57 G CA -0.329 44.736 45.100 -0.059 0.000 0.715 57 G HN 0.314 8.610 8.290 0.010 0.000 0.485 58 V N -0.231 119.818 119.914 0.226 0.000 2.250 58 V HA 0.149 4.409 4.120 0.233 0.000 0.268 58 V C -1.220 175.056 176.094 0.304 0.000 1.043 58 V CA -0.772 61.681 62.300 0.255 0.000 0.814 58 V CB -0.905 31.048 31.823 0.217 0.000 1.072 58 V HN -0.403 7.995 8.190 0.348 0.000 0.451 59 A N 5.748 128.700 122.820 0.220 0.000 2.359 59 A HA 0.160 4.645 4.320 0.275 0.000 0.240 59 A C -0.592 177.044 177.584 0.087 0.000 1.306 59 A CA 0.451 52.602 52.037 0.189 0.000 0.898 59 A CB 0.256 19.343 19.000 0.144 0.000 0.956 59 A HN 0.499 8.756 8.150 0.179 0.000 0.497 60 T N -4.363 110.223 114.554 0.054 0.000 2.907 60 T HA 0.232 4.520 4.350 -0.103 0.000 0.290 60 T C -0.362 174.177 174.700 -0.267 0.000 1.066 60 T CA -1.975 60.074 62.100 -0.086 0.000 1.012 60 T CB 2.712 71.540 68.868 -0.067 0.000 1.184 60 T HN -0.758 7.436 8.240 0.133 0.125 0.522 61 T N -5.158 109.102 114.554 -0.489 0.000 3.067 61 T HA -0.119 3.538 4.350 -1.156 0.000 0.257 61 T C -0.400 173.352 174.700 -1.579 0.000 1.105 61 T CA 1.179 62.661 62.100 -1.030 0.000 1.104 61 T CB 0.436 68.863 68.868 -0.736 0.000 0.925 61 T HN 0.082 8.103 8.240 -0.366 0.000 0.498 62 R N 1.195 121.204 120.500 -0.818 0.000 2.514 62 R HA 0.235 4.200 4.340 -0.829 -0.123 0.301 62 R C -2.062 174.104 176.300 -0.224 0.000 0.962 62 R CA -0.605 55.136 56.100 -0.599 0.000 0.882 62 R CB 2.467 32.562 30.300 -0.341 0.000 1.143 62 R HN -0.750 7.173 8.270 -0.517 0.036 0.452 63 Y N 5.599 125.785 120.300 -0.189 0.000 2.519 63 Y HA 0.216 4.746 4.550 -0.034 0.000 0.336 63 Y C -3.035 172.849 175.900 -0.026 0.000 1.089 63 Y CA -0.782 57.320 58.100 0.004 0.000 1.025 63 Y CB 4.477 43.072 38.460 0.226 0.000 1.318 63 Y HN 0.326 8.584 8.280 -0.035 0.000 0.452 64 S N 4.746 120.056 115.700 -0.650 0.000 2.454 64 S HA 0.784 5.252 4.470 -0.260 -0.154 0.306 64 S C -0.910 173.400 174.600 -0.484 0.000 1.100 64 S CA -1.789 56.147 58.200 -0.439 0.000 1.087 64 S CB 1.734 64.731 63.200 -0.340 0.000 1.019 64 S HN 0.083 7.718 8.310 -1.125 0.000 0.480 65 I N 3.621 124.046 120.570 -0.242 0.000 2.385 65 I HA 0.074 4.251 4.170 0.011 0.000 0.294 65 I C -0.710 175.347 176.117 -0.099 0.000 0.988 65 I CA -0.254 60.958 61.300 -0.146 0.000 1.265 65 I CB 1.939 39.740 38.000 -0.332 0.000 1.388 65 I HN 0.638 8.680 8.210 -0.281 0.000 0.480 66 G N 2.457 111.251 108.800 -0.010 0.000 2.730 66 G HA2 0.524 4.621 3.960 -0.011 0.000 0.289 66 G HA3 0.524 4.483 3.960 -0.001 0.000 0.289 66 G C -0.666 174.275 174.900 0.068 0.000 1.341 66 G CA -1.124 43.983 45.100 0.011 0.000 0.932 66 G HN 0.057 8.381 8.290 0.056 0.000 0.481 67 G N 0.341 109.165 108.800 0.041 0.000 2.142 67 G HA2 -0.236 3.745 3.960 0.035 0.000 0.225 67 G HA3 -0.236 3.767 3.960 0.071 0.000 0.225 67 G C -0.208 174.698 174.900 0.011 0.000 1.015 67 G CA 0.059 45.186 45.100 0.045 0.000 0.716 67 G HN -0.229 8.075 8.290 0.023 0.000 0.508 68 L N -1.738 119.470 121.223 -0.025 0.000 2.347 68 L HA 0.279 4.513 4.340 -0.176 0.000 0.268 68 L C -0.284 176.594 176.870 0.013 0.000 1.019 68 L CA -1.845 52.930 54.840 -0.109 0.000 0.806 68 L CB 1.400 43.322 42.059 -0.228 0.000 1.339 68 L HN -0.809 7.418 8.230 -0.005 0.000 0.463 69 S N 0.398 116.151 115.700 0.089 0.000 2.565 69 S HA 0.419 4.949 4.470 0.100 0.000 0.290 69 S C -2.156 172.541 174.600 0.161 0.000 1.150 69 S CA -1.961 56.322 58.200 0.138 0.000 1.058 69 S CB 0.661 63.964 63.200 0.173 0.000 1.032 69 S HN 0.317 8.698 8.310 0.118 0.000 0.510 70 P HA 0.032 4.818 4.420 0.167 -0.266 0.271 70 P C -0.728 176.740 177.300 0.280 0.000 1.216 70 P CA -0.170 63.037 63.100 0.178 0.000 0.776 70 P CB 0.202 31.982 31.700 0.134 0.000 0.881 71 F N 1.596 121.591 119.950 0.076 0.000 2.983 71 F HA -0.384 4.350 4.527 0.067 -0.167 0.288 71 F C -1.410 174.437 175.800 0.078 0.000 0.980 71 F CA 0.924 58.965 58.000 0.068 0.000 0.965 71 F CB -1.162 37.866 39.000 0.047 0.000 0.967 71 F HN 0.344 8.729 8.300 0.307 0.099 0.800 72 S N -3.052 112.674 115.700 0.043 0.000 2.632 72 S HA 0.312 4.704 4.470 -0.131 0.000 0.289 72 S C -2.324 172.290 174.600 0.023 0.000 1.115 72 S CA -1.789 56.416 58.200 0.008 0.000 0.889 72 S CB 3.626 66.943 63.200 0.195 0.000 1.116 72 S HN -0.034 8.357 8.310 0.135 0.000 0.486 73 E N 2.011 122.150 120.200 -0.102 0.000 2.171 73 E HA 0.266 4.627 4.350 0.019 0.000 0.271 73 E C -1.626 174.821 176.600 -0.254 0.000 0.916 73 E CA -1.321 55.020 56.400 -0.099 0.000 0.774 73 E CB 2.332 31.942 29.700 -0.149 0.000 1.128 73 E HN 0.311 8.550 8.360 -0.201 0.000 0.403 74 Y N 4.253 124.481 120.300 -0.119 0.000 2.504 74 Y HA 0.238 4.890 4.550 -0.171 -0.205 0.344 74 Y C -1.990 173.659 175.900 -0.418 0.000 1.023 74 Y CA -0.736 57.214 58.100 -0.251 0.000 1.020 74 Y CB 5.180 43.463 38.460 -0.295 0.000 1.282 74 Y HN -0.258 8.079 8.280 0.096 0.000 0.454 75 A N 0.646 123.377 122.820 -0.147 0.000 2.301 75 A HA 0.860 5.314 4.320 -0.094 -0.191 0.312 75 A C -1.979 175.480 177.584 -0.208 0.000 1.182 75 A CA -1.994 49.985 52.037 -0.097 0.000 0.826 75 A CB 2.027 21.108 19.000 0.134 0.000 1.134 75 A HN 0.161 8.312 8.150 0.001 0.000 0.501 76 F N 0.782 120.850 119.950 0.197 0.000 2.522 76 F HA 0.734 5.555 4.527 0.235 -0.153 0.324 76 F C -0.886 174.943 175.800 0.048 0.000 1.077 76 F CA -1.805 56.282 58.000 0.145 0.000 0.944 76 F CB 4.417 43.466 39.000 0.081 0.000 1.175 76 F HN 0.766 9.038 8.300 0.143 0.114 0.468 77 R N -2.037 118.581 120.500 0.197 0.000 2.542 77 R HA 0.376 4.707 4.340 -0.014 0.000 0.284 77 R C -3.060 173.183 176.300 -0.095 0.000 1.167 77 R CA -0.408 55.697 56.100 0.010 0.000 1.000 77 R CB 2.389 32.664 30.300 -0.041 0.000 1.229 77 R HN -0.082 8.355 8.270 0.278 0.000 0.416 78 V N 4.270 124.021 119.914 -0.271 0.000 2.612 78 V HA 0.908 5.005 4.120 -0.329 -0.175 0.301 78 V C -0.898 175.006 176.094 -0.317 0.000 1.046 78 V CA -1.595 60.433 62.300 -0.454 0.000 0.946 78 V CB 2.314 33.425 31.823 -1.186 0.000 1.003 78 V HN 0.139 8.166 8.190 -0.270 0.000 0.459 79 L N -2.183 118.901 121.223 -0.232 0.000 2.469 79 L HA 0.623 4.860 4.340 -0.172 0.000 0.256 79 L C -2.290 174.382 176.870 -0.330 0.000 1.006 79 L CA -1.762 52.955 54.840 -0.204 0.000 0.832 79 L CB 3.599 45.547 42.059 -0.186 0.000 1.421 79 L HN 0.262 8.365 8.230 -0.213 0.000 0.410 80 A N -1.287 121.230 122.820 -0.504 0.000 2.302 80 A HA 0.405 3.759 4.320 -1.781 -0.103 0.285 80 A C -1.475 175.695 177.584 -0.691 0.000 1.105 80 A CA -1.240 50.182 52.037 -1.025 0.000 0.816 80 A CB 1.461 19.918 19.000 -0.906 0.000 1.067 80 A HN 0.445 8.398 8.150 -0.328 0.000 0.489 81 V N -1.291 118.144 119.914 -0.798 0.000 2.888 81 V HA 0.347 4.358 4.120 -0.420 -0.142 0.309 81 V C -1.527 174.318 176.094 -0.415 0.000 1.114 81 V CA -1.593 60.336 62.300 -0.617 0.000 0.940 81 V CB 3.602 34.857 31.823 -0.946 0.000 1.021 81 V HN 0.234 7.834 8.190 -0.983 0.000 0.426 82 N N 3.231 121.804 118.700 -0.211 0.000 3.157 82 N HA 0.545 5.254 4.740 -0.052 0.000 0.291 82 N C -0.078 175.417 175.510 -0.024 0.000 1.515 82 N CA -1.786 51.212 53.050 -0.087 0.000 0.807 82 N CB 1.520 39.960 38.487 -0.079 0.000 1.672 82 N HN -0.351 7.913 8.380 -0.193 0.000 0.592 83 S N -0.503 115.199 115.700 0.003 0.000 2.420 83 S HA -0.215 4.274 4.470 0.031 0.000 0.237 83 S C 1.006 175.606 174.600 -0.001 0.000 1.023 83 S CA 2.757 60.966 58.200 0.014 0.000 0.991 83 S CB -0.074 63.135 63.200 0.015 0.000 0.792 83 S HN 0.243 8.556 8.310 0.005 0.000 0.488 84 I N -1.473 119.086 120.570 -0.018 0.000 2.162 84 I HA -0.156 4.006 4.170 -0.014 0.000 0.238 84 I C 0.811 176.910 176.117 -0.029 0.000 1.076 84 I CA 0.513 61.799 61.300 -0.023 0.000 1.353 84 I CB 0.216 38.197 38.000 -0.030 0.000 1.063 84 I HN -0.221 8.160 8.210 -0.025 -0.186 0.408 85 G N -3.379 105.390 108.800 -0.050 0.000 2.325 85 G HA2 0.015 3.950 3.960 -0.041 0.000 0.297 85 G HA3 0.015 3.945 3.960 -0.049 0.000 0.297 85 G C -2.597 172.240 174.900 -0.106 0.000 1.448 85 G CA -0.386 44.679 45.100 -0.058 0.000 0.838 85 G HN -0.204 8.437 8.290 -0.065 -0.390 0.579 86 R N -0.389 120.045 120.500 -0.111 0.000 2.267 86 R HA 0.258 4.604 4.340 -0.237 -0.149 0.319 86 R C 0.123 176.340 176.300 -0.138 0.000 1.067 86 R CA -0.529 55.472 56.100 -0.164 0.000 0.936 86 R CB -0.116 30.097 30.300 -0.144 0.000 1.006 86 R HN 0.189 8.413 8.270 -0.076 0.000 0.452 87 G N 3.575 112.277 108.800 -0.164 0.000 2.570 87 G HA2 0.068 3.968 3.960 -0.100 0.000 0.276 87 G HA3 0.068 4.086 3.960 -0.131 -0.136 0.276 87 G C -1.479 173.352 174.900 -0.114 0.000 1.346 87 G CA -1.245 43.780 45.100 -0.126 0.000 1.034 87 G HN 0.027 8.188 8.290 -0.215 0.000 0.512 88 P HA 0.202 4.573 4.420 -0.082 0.000 0.272 88 P C -2.354 174.888 177.300 -0.096 0.000 1.230 88 P CA -1.596 61.454 63.100 -0.084 0.000 0.788 88 P CB -0.438 31.223 31.700 -0.066 0.000 0.949 89 P HA -0.000 4.348 4.420 -0.120 0.000 0.272 89 P C -0.755 176.490 177.300 -0.092 0.000 1.223 89 P CA -0.680 62.356 63.100 -0.106 0.000 0.784 89 P CB 0.825 32.457 31.700 -0.113 0.000 0.923 90 S N 0.891 116.531 115.700 -0.100 0.000 2.661 90 S HA -0.046 4.390 4.470 -0.057 0.000 0.265 90 S C 0.347 174.916 174.600 -0.052 0.000 1.225 90 S CA -0.961 57.194 58.200 -0.075 0.000 0.986 90 S CB 2.044 65.185 63.200 -0.099 0.000 1.008 90 S HN -0.093 8.141 8.310 -0.126 0.000 0.565 91 E N 2.787 122.972 120.200 -0.025 0.000 2.481 91 E HA -0.283 4.057 4.350 -0.018 0.000 0.240 91 E C -0.470 176.130 176.600 -0.001 0.000 1.193 91 E CA 0.985 57.380 56.400 -0.009 0.000 0.955 91 E CB -0.592 29.114 29.700 0.010 0.000 1.006 91 E HN 0.444 8.794 8.360 -0.017 0.000 0.483 92 A N 5.612 128.422 122.820 -0.017 0.000 2.573 92 A HA -0.135 4.356 4.320 0.005 -0.169 0.250 92 A C 0.080 177.687 177.584 0.038 0.000 1.049 92 A CA 0.624 52.658 52.037 -0.005 0.000 0.767 92 A CB 0.429 19.398 19.000 -0.051 0.000 0.965 92 A HN 0.210 8.338 8.150 -0.036 0.000 0.514 93 V N 1.484 121.455 119.914 0.094 0.000 2.994 93 V HA 0.531 4.705 4.120 0.090 0.000 0.318 93 V C -1.340 174.844 176.094 0.151 0.000 1.085 93 V CA -3.003 59.374 62.300 0.129 0.000 0.998 93 V CB 3.226 35.151 31.823 0.171 0.000 1.063 93 V HN 0.635 8.898 8.190 0.122 0.000 0.447 94 R N 1.546 122.128 120.500 0.136 0.000 2.483 94 R HA 0.619 5.188 4.340 0.087 -0.177 0.303 94 R C -1.082 175.313 176.300 0.158 0.000 0.987 94 R CA -1.064 55.102 56.100 0.111 0.000 0.881 94 R CB 2.049 32.378 30.300 0.048 0.000 1.177 94 R HN 0.275 8.617 8.270 0.121 0.000 0.451 95 A N 4.124 127.086 122.820 0.237 0.000 2.335 95 A HA 0.382 4.807 4.320 0.175 0.000 0.304 95 A C -1.889 175.825 177.584 0.218 0.000 1.118 95 A CA -1.057 51.133 52.037 0.256 0.000 0.757 95 A CB 3.123 22.345 19.000 0.369 0.000 1.188 95 A HN 0.480 8.768 8.150 0.230 0.000 0.460 96 R N 5.650 126.229 120.500 0.132 0.000 2.234 96 R HA 0.464 5.042 4.340 0.094 -0.182 0.324 96 R C 0.280 176.658 176.300 0.130 0.000 1.054 96 R CA -0.548 55.606 56.100 0.090 0.000 0.912 96 R CB 0.666 30.965 30.300 -0.001 0.000 1.030 96 R HN 0.380 8.716 8.270 0.109 0.000 0.455 97 T N 5.261 119.913 114.554 0.164 0.000 2.855 97 T HA -0.044 4.401 4.350 0.158 0.000 0.314 97 T C 0.199 175.010 174.700 0.185 0.000 1.077 97 T CA -0.308 61.894 62.100 0.170 0.000 1.095 97 T CB 0.977 69.952 68.868 0.179 0.000 0.987 97 T HN 0.353 8.702 8.240 0.182 0.000 0.546 98 G N -1.446 107.453 108.800 0.165 0.000 2.599 98 G HA2 -0.040 4.054 3.960 0.222 0.000 0.264 98 G HA3 -0.040 3.996 3.960 0.127 0.000 0.264 98 G C -0.678 174.346 174.900 0.208 0.000 1.200 98 G CA -1.156 44.053 45.100 0.182 0.000 0.896 98 G HN -0.519 7.850 8.290 0.132 0.000 0.536 99 E N -1.757 118.540 120.200 0.161 0.000 2.499 99 E HA -0.052 4.382 4.350 0.140 0.000 0.207 99 E C 0.039 176.645 176.600 0.010 0.000 1.034 99 E CA -0.758 55.680 56.400 0.064 0.000 1.098 99 E CB -0.161 29.422 29.700 -0.195 0.000 1.148 99 E HN 0.273 8.712 8.360 0.132 0.000 0.447 100 Q N -0.117 119.705 119.800 0.037 0.000 2.030 100 Q HA -0.259 4.083 4.340 0.004 0.000 0.204 100 Q C 1.868 177.876 176.000 0.012 0.000 0.986 100 Q CA 2.793 58.607 55.803 0.018 0.000 0.843 100 Q CB -0.651 28.102 28.738 0.025 0.000 0.904 100 Q HN -0.059 8.162 8.270 0.064 0.087 0.420 101 S N -1.760 113.956 115.700 0.027 0.000 2.365 101 S HA -0.205 4.276 4.470 0.017 0.000 0.225 101 S C 0.331 174.939 174.600 0.013 0.000 1.039 101 S CA 1.304 59.518 58.200 0.024 0.000 1.033 101 S CB -0.280 62.943 63.200 0.038 0.000 0.887 101 S HN -0.002 8.333 8.310 0.042 0.000 0.447 102 G N 1.675 110.481 108.800 0.010 0.000 2.342 102 G HA2 -0.179 3.767 3.960 -0.024 0.000 0.267 102 G HA3 -0.179 3.763 3.960 -0.030 0.000 0.267 102 G C -1.153 173.748 174.900 0.002 0.000 0.922 102 G CA -0.118 44.974 45.100 -0.012 0.000 1.342 102 G HN 0.241 8.545 8.290 0.024 0.000 0.430 103 P HA -0.045 4.387 4.420 0.021 0.000 0.216 103 P C 0.001 177.310 177.300 0.016 0.000 1.153 103 P CA 0.505 63.620 63.100 0.024 0.000 0.844 103 P CB 0.849 32.574 31.700 0.042 0.000 0.787 104 S N -3.167 112.541 115.700 0.014 0.000 2.671 104 S HA 0.185 4.657 4.470 0.003 0.000 0.277 104 S C -1.729 172.867 174.600 -0.006 0.000 1.165 104 S CA -0.645 57.560 58.200 0.008 0.000 0.822 104 S CB 1.203 64.414 63.200 0.019 0.000 1.150 104 S HN -0.651 7.670 8.310 0.020 0.000 0.479 105 S N 1.613 117.308 115.700 -0.008 0.000 2.756 105 S HA 0.227 4.676 4.470 -0.036 0.000 0.303 105 S C 0.193 174.790 174.600 -0.005 0.000 1.135 105 S CA -0.387 57.801 58.200 -0.020 0.000 1.066 105 S CB -0.151 63.032 63.200 -0.027 0.000 1.008 105 S HN 0.339 8.648 8.310 -0.002 0.000 0.482 106 G N 0.000 108.801 108.800 0.002 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 106 G CA 0.000 45.109 45.100 0.015 0.000 0.502 106 G HN 0.000 8.288 8.290 -0.003 0.000 0.925