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 2dne_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQKV PLPSLSPTMQ AGTIARWEKK EGDKINEGDL IAEVETDKAT DATA SEQUENCE VGFESLEECY MAKILVAEGT RDVPIGAIIC ITVGKPEDIE AFKNYTLDSS DATA SEQUENCE AASGPSSG 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 S N 1.201 116.909 115.700 0.013 0.000 2.428 2 S HA 0.068 4.545 4.470 0.011 0.000 0.269 2 S C -1.694 172.917 174.600 0.018 0.000 1.026 2 S CA -0.301 57.907 58.200 0.013 0.000 1.019 2 S CB 2.048 65.253 63.200 0.009 0.000 1.191 2 S HN -0.277 8.043 8.310 0.016 0.000 0.429 3 S N 5.545 121.257 115.700 0.019 0.000 2.592 3 S HA 0.190 4.679 4.470 0.031 0.000 0.305 3 S C -0.099 174.516 174.600 0.026 0.000 1.118 3 S CA -0.072 58.144 58.200 0.026 0.000 1.075 3 S CB 0.108 63.323 63.200 0.026 0.000 1.107 3 S HN 0.433 8.753 8.310 0.016 0.000 0.503 4 G N 3.545 112.362 108.800 0.028 0.000 2.534 4 G HA2 0.126 4.097 3.960 0.018 0.000 0.224 4 G HA3 0.126 4.092 3.960 0.009 0.000 0.224 4 G C -1.273 173.649 174.900 0.037 0.000 1.822 4 G CA -0.124 44.989 45.100 0.021 0.000 0.805 4 G HN 0.259 8.568 8.290 0.031 0.000 0.649 5 S N 1.098 116.817 115.700 0.031 0.000 2.525 5 S HA 0.021 4.548 4.470 0.094 0.000 0.278 5 S C -0.426 174.274 174.600 0.167 0.000 1.234 5 S CA -0.175 58.062 58.200 0.061 0.000 1.058 5 S CB 0.683 63.799 63.200 -0.140 0.000 0.983 5 S HN -0.259 8.061 8.310 0.017 0.000 0.495 6 S N 6.863 122.732 115.700 0.281 0.000 2.542 6 S HA 0.209 4.787 4.470 0.181 0.000 0.245 6 S C -1.432 173.306 174.600 0.230 0.000 1.325 6 S CA -0.089 58.241 58.200 0.217 0.000 1.176 6 S CB 1.253 64.525 63.200 0.121 0.000 1.045 6 S HN 0.319 8.847 8.310 0.364 0.000 0.481 7 G N 0.457 109.433 108.800 0.293 0.000 3.140 7 G HA2 0.619 4.478 3.960 -0.280 0.000 0.271 7 G HA3 0.619 4.493 3.960 -0.144 0.000 0.271 7 G C -2.273 172.619 174.900 -0.014 0.000 1.370 7 G CA -0.817 44.262 45.100 -0.035 0.000 1.014 7 G HN -0.047 8.448 8.290 0.342 0.000 0.541 8 Q N -0.526 119.214 119.800 -0.099 0.000 2.274 8 Q HA 0.239 4.584 4.340 0.008 0.000 0.268 8 Q C -1.061 174.924 176.000 -0.025 0.000 1.015 8 Q CA -0.884 54.898 55.803 -0.034 0.000 0.775 8 Q CB 3.336 32.052 28.738 -0.037 0.000 1.256 8 Q HN 0.460 8.515 8.270 -0.228 0.078 0.442 9 K N 5.723 126.134 120.400 0.019 0.000 2.249 9 K HA 0.009 4.339 4.320 0.016 0.000 0.280 9 K C -0.634 175.999 176.600 0.056 0.000 1.033 9 K CA 0.455 56.763 56.287 0.035 0.000 0.946 9 K CB 1.049 33.583 32.500 0.057 0.000 1.005 9 K HN 0.345 8.616 8.250 0.034 0.000 0.469 10 V N 4.739 124.699 119.914 0.078 0.000 2.275 10 V HA 0.429 4.618 4.120 0.114 0.000 0.272 10 V C -2.266 173.870 176.094 0.069 0.000 1.028 10 V CA -2.900 59.469 62.300 0.114 0.000 0.810 10 V CB 1.027 32.975 31.823 0.209 0.000 1.043 10 V HN 0.704 8.938 8.190 0.074 0.000 0.453 11 P HA 0.050 4.558 4.420 0.015 -0.080 0.282 11 P C -0.965 176.295 177.300 -0.066 0.000 1.274 11 P CA -1.471 61.632 63.100 0.004 0.000 0.770 11 P CB -0.008 31.699 31.700 0.013 0.000 0.867 12 L N 5.298 126.471 121.223 -0.083 0.000 2.878 12 L HA -0.004 4.171 4.340 -0.276 0.000 0.285 12 L C -1.786 174.980 176.870 -0.173 0.000 1.090 12 L CA -0.832 53.908 54.840 -0.167 0.000 1.030 12 L CB -0.559 41.434 42.059 -0.108 0.000 1.431 12 L HN -0.259 7.824 8.230 -0.036 0.125 0.456 13 P HA 0.133 4.493 4.420 -0.100 0.000 0.281 13 P C -1.502 175.714 177.300 -0.141 0.000 1.252 13 P CA -0.817 62.180 63.100 -0.171 0.000 0.778 13 P CB 0.592 32.196 31.700 -0.159 0.000 0.895 14 S N 1.628 117.282 115.700 -0.076 0.000 2.507 14 S HA -0.092 4.336 4.470 -0.070 0.000 0.299 14 S C 0.760 175.334 174.600 -0.043 0.000 1.214 14 S CA 0.358 58.524 58.200 -0.057 0.000 1.137 14 S CB -0.395 62.785 63.200 -0.034 0.000 1.009 14 S HN -0.015 8.262 8.310 -0.054 0.000 0.512 15 L N 5.055 126.247 121.223 -0.052 0.000 2.688 15 L HA 0.153 4.488 4.340 -0.007 0.000 0.234 15 L C -0.605 176.253 176.870 -0.019 0.000 1.192 15 L CA 0.044 54.868 54.840 -0.027 0.000 0.984 15 L CB -0.105 41.936 42.059 -0.031 0.000 1.232 15 L HN -0.131 8.056 8.230 -0.071 0.000 0.465 16 S N -2.149 113.539 115.700 -0.021 0.000 2.656 16 S HA 0.357 4.820 4.470 -0.012 0.000 0.273 16 S C -1.519 173.073 174.600 -0.013 0.000 1.168 16 S CA -1.964 56.226 58.200 -0.016 0.000 0.817 16 S CB 1.475 64.663 63.200 -0.020 0.000 1.146 16 S HN -0.747 7.444 8.310 -0.025 0.104 0.475 17 P HA 0.107 4.522 4.420 -0.007 0.000 0.213 17 P C -0.423 176.872 177.300 -0.010 0.000 1.176 17 P CA 1.595 64.690 63.100 -0.008 0.000 0.894 17 P CB 0.402 32.099 31.700 -0.006 0.000 0.771 18 T N -5.363 109.185 114.554 -0.010 0.000 3.332 18 T HA 0.038 4.382 4.350 -0.009 0.000 0.246 18 T C -0.601 174.091 174.700 -0.014 0.000 0.943 18 T CA -1.689 60.405 62.100 -0.010 0.000 0.922 18 T CB -0.768 68.095 68.868 -0.009 0.000 1.086 18 T HN 0.023 8.257 8.240 -0.010 0.000 0.590 19 M N 1.739 121.329 119.600 -0.017 0.000 2.292 19 M HA -0.116 4.350 4.480 -0.023 0.000 0.342 19 M C -0.405 175.882 176.300 -0.022 0.000 1.538 19 M CA 1.150 56.436 55.300 -0.023 0.000 1.163 19 M CB 0.091 32.673 32.600 -0.030 0.000 1.823 19 M HN -0.447 7.735 8.290 -0.017 0.098 0.462 20 Q N 4.883 124.671 119.800 -0.021 0.000 2.396 20 Q HA 0.015 4.345 4.340 -0.017 0.000 0.220 20 Q C -1.223 174.765 176.000 -0.021 0.000 0.900 20 Q CA 0.708 56.500 55.803 -0.018 0.000 0.925 20 Q CB 1.624 30.354 28.738 -0.013 0.000 1.065 20 Q HN 0.428 8.685 8.270 -0.020 0.000 0.535 21 A N -4.330 118.475 122.820 -0.025 0.000 2.594 21 A HA 0.675 5.089 4.320 -0.032 -0.112 0.296 21 A C -2.118 175.444 177.584 -0.036 0.000 1.056 21 A CA -0.293 51.727 52.037 -0.028 0.000 0.693 21 A CB 2.931 21.920 19.000 -0.019 0.000 1.278 21 A HN -0.761 7.373 8.150 -0.026 0.000 0.408 22 G N -1.259 107.513 108.800 -0.046 0.000 3.015 22 G HA2 0.723 4.767 3.960 -0.050 0.000 0.281 22 G HA3 0.723 4.637 3.960 -0.076 0.000 0.281 22 G C -2.761 172.106 174.900 -0.055 0.000 1.386 22 G CA -1.133 43.932 45.100 -0.058 0.000 0.959 22 G HN 0.956 9.113 8.290 -0.046 0.105 0.522 23 T N 1.293 115.806 114.554 -0.068 0.000 2.928 23 T HA 0.564 5.050 4.350 -0.048 -0.165 0.296 23 T C -0.399 174.238 174.700 -0.106 0.000 1.000 23 T CA -0.901 61.161 62.100 -0.063 0.000 0.989 23 T CB 2.790 71.632 68.868 -0.043 0.000 1.005 23 T HN -0.351 7.917 8.240 -0.078 -0.075 0.442 24 I N 8.582 129.082 120.570 -0.116 0.000 2.577 24 I HA -0.133 3.964 4.170 -0.324 -0.121 0.299 24 I C 0.722 176.727 176.117 -0.187 0.000 1.157 24 I CA -1.497 59.666 61.300 -0.229 0.000 1.418 24 I CB -2.796 35.077 38.000 -0.212 0.000 1.467 24 I HN 0.094 8.264 8.210 -0.066 0.000 0.624 25 A N 9.209 131.918 122.820 -0.185 0.000 1.849 25 A HA -0.222 4.156 4.320 -0.078 -0.104 0.217 25 A C -0.218 177.300 177.584 -0.111 0.000 1.202 25 A CA 2.576 54.543 52.037 -0.118 0.000 0.629 25 A CB 0.503 19.442 19.000 -0.102 0.000 0.834 25 A HN 0.692 8.624 8.150 -0.202 0.097 0.447 26 R N -5.174 115.221 120.500 -0.175 0.000 2.663 26 R HA 0.202 4.520 4.340 -0.037 0.000 0.267 26 R C -2.207 173.988 176.300 -0.175 0.000 1.038 26 R CA -0.645 55.396 56.100 -0.099 0.000 0.886 26 R CB 3.465 33.755 30.300 -0.015 0.000 1.249 26 R HN -0.773 7.351 8.270 -0.242 0.000 0.463 27 W N 4.243 125.563 121.300 0.033 0.000 2.120 27 W HA 0.352 5.137 4.660 0.053 -0.094 0.371 27 W C -0.025 176.514 176.519 0.032 0.000 0.865 27 W CA -0.985 56.384 57.345 0.040 0.000 1.529 27 W CB -0.336 29.147 29.460 0.038 0.000 1.623 27 W HN 0.112 8.663 8.180 0.272 -0.207 0.325 28 E N 2.552 122.857 120.200 0.175 0.000 2.236 28 E HA -0.357 4.048 4.350 0.091 0.000 0.205 28 E C 0.277 176.962 176.600 0.142 0.000 1.028 28 E CA 2.338 58.810 56.400 0.119 0.000 0.827 28 E CB 0.094 29.835 29.700 0.068 0.000 0.735 28 E HN -0.081 8.331 8.360 0.087 0.000 0.470 29 K N -3.415 117.113 120.400 0.212 0.000 2.238 29 K HA 0.204 4.589 4.320 0.107 0.000 0.239 29 K C -1.060 175.632 176.600 0.152 0.000 0.987 29 K CA -1.952 54.429 56.287 0.156 0.000 0.857 29 K CB 2.884 35.462 32.500 0.130 0.000 1.154 29 K HN -0.754 7.662 8.250 0.319 0.025 0.439 30 K N 0.364 120.806 120.400 0.070 0.000 2.331 30 K HA 0.252 4.564 4.320 -0.013 0.000 0.238 30 K C -0.820 175.764 176.600 -0.027 0.000 1.058 30 K CA -1.816 54.478 56.287 0.012 0.000 0.871 30 K CB 1.867 34.381 32.500 0.022 0.000 1.292 30 K HN -0.038 8.523 8.250 0.060 -0.275 0.470 31 E N -0.869 119.296 120.200 -0.058 0.000 2.376 31 E HA -0.224 4.083 4.350 -0.072 0.000 0.266 31 E C 0.806 177.395 176.600 -0.019 0.000 1.009 31 E CA 1.319 57.686 56.400 -0.056 0.000 0.902 31 E CB -0.736 28.926 29.700 -0.064 0.000 0.972 31 E HN 0.228 8.549 8.360 -0.065 0.000 0.439 32 G N 5.291 114.087 108.800 -0.007 0.000 2.199 32 G HA2 -0.419 3.529 3.960 -0.019 0.000 0.254 32 G HA3 -0.419 3.531 3.960 -0.016 0.000 0.254 32 G C -0.424 174.503 174.900 0.045 0.000 0.982 32 G CA -0.123 44.977 45.100 -0.001 0.000 0.632 32 G HN 0.093 8.378 8.290 -0.008 0.000 0.529 33 D N 2.961 123.393 120.400 0.054 0.000 2.351 33 D HA 0.017 4.696 4.640 0.065 0.000 0.251 33 D C -0.869 175.504 176.300 0.120 0.000 1.137 33 D CA 0.851 54.894 54.000 0.071 0.000 0.879 33 D CB 0.720 41.550 40.800 0.051 0.000 1.181 33 D HN -0.441 7.759 8.370 0.031 0.188 0.448 34 K N 3.864 124.349 120.400 0.142 0.000 2.350 34 K HA -0.030 4.523 4.320 0.227 -0.097 0.279 34 K C -1.101 175.495 176.600 -0.007 0.000 1.027 34 K CA 0.966 57.331 56.287 0.131 0.000 0.969 34 K CB 0.672 33.265 32.500 0.155 0.000 0.954 34 K HN 0.230 8.550 8.250 0.116 0.000 0.474 35 I N 4.222 124.724 120.570 -0.112 0.000 2.530 35 I HA 0.218 4.351 4.170 -0.063 0.000 0.297 35 I C -1.668 174.356 176.117 -0.155 0.000 1.011 35 I CA -0.898 60.337 61.300 -0.109 0.000 1.107 35 I CB 3.501 41.444 38.000 -0.094 0.000 1.285 35 I HN 0.989 8.943 8.210 -0.234 0.116 0.436 36 N N 4.434 123.066 118.700 -0.114 0.000 2.269 36 N HA 0.185 4.842 4.740 -0.138 0.000 0.304 36 N C -1.572 173.873 175.510 -0.108 0.000 1.072 36 N CA -1.012 51.971 53.050 -0.112 0.000 0.802 36 N CB 3.401 41.840 38.487 -0.080 0.000 1.348 36 N HN 0.250 8.721 8.380 -0.089 -0.144 0.484 37 E N 3.645 123.781 120.200 -0.107 0.000 2.820 37 E HA -0.601 3.674 4.350 -0.125 0.000 0.251 37 E C 0.557 177.100 176.600 -0.094 0.000 0.944 37 E CA 2.852 59.189 56.400 -0.104 0.000 0.955 37 E CB -0.404 29.245 29.700 -0.085 0.000 0.904 37 E HN 0.541 8.838 8.360 -0.106 0.000 0.513 38 G N 6.995 115.727 108.800 -0.112 0.000 2.399 38 G HA2 -0.474 3.427 3.960 -0.099 0.000 0.216 38 G HA3 -0.474 3.443 3.960 -0.073 0.000 0.216 38 G C -0.228 174.614 174.900 -0.097 0.000 1.096 38 G CA -0.237 44.805 45.100 -0.096 0.000 0.650 38 G HN 0.111 8.205 8.290 -0.143 0.110 0.512 39 D N 3.303 123.650 120.400 -0.089 0.000 2.583 39 D HA -0.207 4.401 4.640 -0.052 0.000 0.232 39 D C -0.263 175.986 176.300 -0.085 0.000 1.128 39 D CA 1.586 55.543 54.000 -0.070 0.000 0.859 39 D CB 0.282 41.045 40.800 -0.061 0.000 1.169 39 D HN 0.065 8.202 8.370 -0.088 0.180 0.481 40 L N 2.422 123.614 121.223 -0.052 0.000 2.513 40 L HA -0.200 4.230 4.340 -0.075 -0.135 0.272 40 L C -0.217 176.647 176.870 -0.010 0.000 1.187 40 L CA 0.952 55.767 54.840 -0.042 0.000 0.895 40 L CB 0.079 42.129 42.059 -0.015 0.000 1.147 40 L HN 0.262 8.471 8.230 -0.036 0.000 0.483 41 I N 4.876 125.438 120.570 -0.014 0.000 2.731 41 I HA -0.004 4.243 4.170 0.127 0.000 0.260 41 I C -0.985 175.253 176.117 0.200 0.000 1.138 41 I CA 1.445 62.814 61.300 0.115 0.000 1.461 41 I CB 1.263 39.315 38.000 0.087 0.000 1.128 41 I HN 1.046 9.092 8.210 -0.078 0.117 0.438 42 A N -5.066 117.789 122.820 0.059 0.000 2.522 42 A HA 0.374 4.804 4.320 -0.111 -0.177 0.291 42 A C -2.896 174.607 177.584 -0.135 0.000 1.039 42 A CA -0.375 51.559 52.037 -0.172 0.000 0.643 42 A CB 2.327 20.845 19.000 -0.805 0.000 1.310 42 A HN -0.775 7.424 8.150 0.082 0.000 0.436 43 E N -1.106 118.968 120.200 -0.210 0.000 2.195 43 E HA 0.799 5.225 4.350 -0.075 -0.120 0.271 43 E C -1.173 175.316 176.600 -0.186 0.000 0.923 43 E CA -1.876 54.442 56.400 -0.136 0.000 0.790 43 E CB 3.719 33.364 29.700 -0.091 0.000 1.155 43 E HN 0.165 8.353 8.360 -0.285 0.000 0.402 44 V N 3.223 123.059 119.914 -0.131 0.000 2.604 44 V HA 0.510 4.761 4.120 -0.166 -0.230 0.305 44 V C -1.332 174.709 176.094 -0.088 0.000 1.043 44 V CA -1.815 60.403 62.300 -0.136 0.000 0.888 44 V CB 3.652 35.384 31.823 -0.151 0.000 0.995 44 V HN 0.886 8.905 8.190 -0.087 0.120 0.429 45 E N 7.536 127.688 120.200 -0.080 0.000 2.115 45 E HA 0.214 4.535 4.350 -0.049 0.000 0.282 45 E C -1.003 175.568 176.600 -0.048 0.000 0.987 45 E CA -0.442 55.925 56.400 -0.055 0.000 0.797 45 E CB 1.460 31.131 29.700 -0.047 0.000 1.086 45 E HN 0.324 8.523 8.360 -0.090 0.107 0.397 46 T N 1.373 115.904 114.554 -0.039 0.000 2.924 46 T HA 0.348 4.678 4.350 -0.034 0.000 0.291 46 T C -0.671 174.014 174.700 -0.024 0.000 1.045 46 T CA -2.516 59.564 62.100 -0.033 0.000 1.015 46 T CB 3.118 71.965 68.868 -0.034 0.000 1.103 46 T HN 0.419 8.508 8.240 -0.036 0.129 0.496 47 D N 0.333 120.720 120.400 -0.021 0.000 2.254 47 D HA -0.300 4.331 4.640 -0.016 0.000 0.201 47 D C 1.011 177.302 176.300 -0.015 0.000 0.998 47 D CA 3.136 57.126 54.000 -0.016 0.000 0.885 47 D CB -0.184 40.607 40.800 -0.014 0.000 0.915 47 D HN 0.477 8.834 8.370 -0.022 0.000 0.460 48 K N -3.123 117.267 120.400 -0.016 0.000 2.007 48 K HA -0.073 4.240 4.320 -0.011 0.000 0.206 48 K C -0.801 175.791 176.600 -0.014 0.000 1.047 48 K CA 0.472 56.751 56.287 -0.014 0.000 0.937 48 K CB 1.152 33.644 32.500 -0.013 0.000 0.718 48 K HN -0.356 7.854 8.250 -0.018 0.030 0.438 49 A N -3.590 119.220 122.820 -0.018 0.000 2.332 49 A HA 0.055 4.364 4.320 -0.018 0.000 0.293 49 A C -2.540 175.030 177.584 -0.024 0.000 1.014 49 A CA -0.231 51.795 52.037 -0.018 0.000 0.566 49 A CB 0.807 19.799 19.000 -0.014 0.000 1.483 49 A HN -0.494 7.579 8.150 -0.021 0.066 0.603 50 T N 2.524 117.064 114.554 -0.024 0.000 2.743 50 T HA 0.245 4.788 4.350 -0.040 -0.217 0.290 50 T C 0.005 174.689 174.700 -0.027 0.000 0.908 50 T CA 0.689 62.770 62.100 -0.032 0.000 1.092 50 T CB -0.252 68.598 68.868 -0.031 0.000 0.882 50 T HN 0.005 8.232 8.240 -0.021 0.000 0.531 51 V N 6.479 126.375 119.914 -0.030 0.000 3.134 51 V HA 0.202 4.316 4.120 -0.010 0.000 0.313 51 V C -1.447 174.641 176.094 -0.010 0.000 1.069 51 V CA -1.238 61.053 62.300 -0.016 0.000 1.048 51 V CB 1.862 33.677 31.823 -0.012 0.000 1.119 51 V HN 1.039 9.105 8.190 -0.041 0.100 0.461 52 G N -0.436 108.373 108.800 0.016 0.000 2.557 52 G HA2 0.318 4.403 3.960 0.016 0.000 0.310 52 G HA3 0.318 4.287 3.960 0.014 0.000 0.310 52 G C -2.033 172.929 174.900 0.103 0.000 1.328 52 G CA -1.326 43.793 45.100 0.031 0.000 0.945 52 G HN 0.027 8.329 8.290 0.020 0.000 0.494 53 F N 6.248 126.152 119.950 -0.075 0.000 2.404 53 F HA 0.216 4.715 4.527 -0.047 0.000 0.358 53 F C -1.876 173.904 175.800 -0.033 0.000 1.120 53 F CA -2.555 55.411 58.000 -0.058 0.000 1.144 53 F CB 1.904 40.854 39.000 -0.083 0.000 1.133 53 F HN 1.102 9.395 8.300 0.172 0.109 0.495 54 E N 7.084 127.087 120.200 -0.330 0.000 2.283 54 E HA 0.200 4.525 4.350 -0.272 -0.139 0.271 54 E C -0.728 175.497 176.600 -0.626 0.000 1.031 54 E CA -1.209 54.973 56.400 -0.362 0.000 0.868 54 E CB 1.869 31.462 29.700 -0.178 0.000 1.094 54 E HN 0.286 8.554 8.360 -0.153 0.000 0.401 55 S N 1.407 116.864 115.700 -0.406 0.000 2.593 55 S HA -0.116 4.055 4.470 -0.498 0.000 0.269 55 S C 0.653 175.100 174.600 -0.256 0.000 1.334 55 S CA 0.376 58.363 58.200 -0.356 0.000 1.015 55 S CB 1.127 64.197 63.200 -0.216 0.000 0.912 55 S HN -0.026 8.119 8.310 -0.275 0.000 0.541 56 L N 2.077 123.184 121.223 -0.194 0.000 2.513 56 L HA 0.056 4.330 4.340 -0.110 0.000 0.222 56 L C -0.420 176.393 176.870 -0.095 0.000 1.096 56 L CA 0.893 55.664 54.840 -0.115 0.000 0.857 56 L CB 0.786 42.807 42.059 -0.064 0.000 1.026 56 L HN 0.776 8.893 8.230 -0.187 0.000 0.469 57 E N -4.186 115.947 120.200 -0.112 0.000 2.368 57 E HA 0.026 4.318 4.350 -0.096 0.000 0.267 57 E C -2.265 174.252 176.600 -0.138 0.000 1.216 57 E CA -1.359 54.978 56.400 -0.106 0.000 0.891 57 E CB 0.988 30.636 29.700 -0.085 0.000 1.524 57 E HN -0.533 7.718 8.360 -0.134 0.029 0.445 58 E N 0.840 120.951 120.200 -0.147 0.000 2.373 58 E HA 0.307 4.733 4.350 -0.211 -0.203 0.267 58 E C -0.103 176.314 176.600 -0.304 0.000 1.032 58 E CA 1.108 57.380 56.400 -0.213 0.000 0.889 58 E CB 0.956 30.544 29.700 -0.187 0.000 0.984 58 E HN 0.238 8.525 8.360 -0.121 0.000 0.425 59 C N -0.171 118.835 119.300 -0.489 0.000 3.069 59 C HA 0.186 4.099 4.460 -0.912 0.000 0.309 59 C C -2.553 171.954 174.990 -0.805 0.000 1.334 59 C CA -0.996 57.620 59.018 -0.671 0.000 1.195 59 C CB 0.989 28.553 27.740 -0.295 0.000 1.401 59 C HN 0.686 8.622 8.230 -0.490 0.000 0.425 60 Y N -4.176 116.074 120.300 -0.083 0.000 2.536 60 Y HA 0.412 5.069 4.550 -0.061 -0.144 0.347 60 Y C -0.561 175.272 175.900 -0.110 0.000 1.000 60 Y CA -2.032 56.019 58.100 -0.082 0.000 1.051 60 Y CB 2.833 41.245 38.460 -0.080 0.000 1.259 60 Y HN -0.308 7.899 8.280 -0.121 0.000 0.468 61 M N 3.193 122.824 119.600 0.052 0.000 2.513 61 M HA -0.069 4.376 4.480 -0.057 0.000 0.341 61 M C -0.424 175.826 176.300 -0.082 0.000 1.689 61 M CA -1.017 54.260 55.300 -0.039 0.000 1.202 61 M CB -0.615 31.954 32.600 -0.052 0.000 1.996 61 M HN -0.182 8.157 8.290 0.081 0.000 0.458 62 A N 9.098 131.820 122.820 -0.164 0.000 1.826 62 A HA -0.105 4.070 4.320 -0.241 0.000 0.214 62 A C -0.447 177.066 177.584 -0.118 0.000 1.212 62 A CA 2.207 54.087 52.037 -0.263 0.000 0.605 62 A CB 0.548 19.187 19.000 -0.601 0.000 0.861 62 A HN 0.738 8.693 8.150 -0.172 0.092 0.447 63 K N -5.080 115.244 120.400 -0.127 0.000 2.527 63 K HA 0.206 4.479 4.320 -0.078 0.000 0.260 63 K C -1.957 174.527 176.600 -0.193 0.000 0.937 63 K CA -0.663 55.573 56.287 -0.085 0.000 0.826 63 K CB 3.065 35.587 32.500 0.036 0.000 1.359 63 K HN -0.708 7.411 8.250 -0.167 0.030 0.434 64 I N 5.934 126.346 120.570 -0.264 0.000 2.523 64 I HA 0.187 4.020 4.170 -0.561 0.000 0.281 64 I C -0.468 175.524 176.117 -0.209 0.000 1.126 64 I CA -0.960 60.053 61.300 -0.478 0.000 1.187 64 I CB -1.128 36.343 38.000 -0.883 0.000 1.478 64 I HN 0.523 8.614 8.210 -0.198 0.000 0.522 65 L N 2.360 123.547 121.223 -0.061 0.000 1.978 65 L HA -0.299 4.075 4.340 0.055 0.000 0.218 65 L C 0.513 177.427 176.870 0.073 0.000 1.075 65 L CA 2.429 57.296 54.840 0.046 0.000 0.767 65 L CB -0.284 41.833 42.059 0.096 0.000 0.890 65 L HN -0.115 8.082 8.230 -0.054 0.000 0.434 66 V N -3.639 116.366 119.914 0.153 0.000 2.406 66 V HA -0.067 4.155 4.120 0.170 0.000 0.272 66 V C -0.998 175.356 176.094 0.432 0.000 1.043 66 V CA -1.324 61.124 62.300 0.248 0.000 0.915 66 V CB -0.850 31.128 31.823 0.258 0.000 0.988 66 V HN -0.496 7.689 8.190 0.185 0.116 0.466 67 A N 8.891 131.904 122.820 0.322 0.000 2.275 67 A HA 0.104 4.666 4.320 0.404 0.000 0.282 67 A C -0.778 177.115 177.584 0.516 0.000 1.275 67 A CA -0.973 51.310 52.037 0.411 0.000 0.842 67 A CB 0.914 20.024 19.000 0.182 0.000 1.280 67 A HN 0.368 8.641 8.150 0.204 0.000 0.508 68 E N -0.916 119.541 120.200 0.428 0.000 2.259 68 E HA -0.110 4.400 4.350 0.060 -0.123 0.281 68 E C 0.011 176.672 176.600 0.103 0.000 1.027 68 E CA -0.048 56.464 56.400 0.186 0.000 0.838 68 E CB 0.169 29.971 29.700 0.170 0.000 1.066 68 E HN -0.026 8.591 8.360 0.428 0.000 0.401 69 G N 5.562 114.387 108.800 0.042 0.000 2.278 69 G HA2 -0.249 3.718 3.960 0.011 0.000 0.210 69 G HA3 -0.249 3.736 3.960 0.042 0.000 0.210 69 G C -0.027 174.891 174.900 0.030 0.000 1.000 69 G CA -0.323 44.795 45.100 0.030 0.000 0.635 69 G HN 1.008 9.171 8.290 0.001 0.127 0.495 70 T N 6.421 121.006 114.554 0.052 0.000 2.695 70 T HA -0.414 3.962 4.350 0.044 0.000 0.264 70 T C -0.644 174.068 174.700 0.021 0.000 0.993 70 T CA 2.475 64.604 62.100 0.048 0.000 1.248 70 T CB -0.483 68.433 68.868 0.081 0.000 0.946 70 T HN -0.443 7.777 8.240 0.081 0.068 0.526 71 R N 5.006 125.514 120.500 0.014 0.000 2.457 71 R HA 0.173 4.509 4.340 -0.007 0.000 0.284 71 R C 0.165 176.468 176.300 0.004 0.000 1.024 71 R CA 0.195 56.296 56.100 0.002 0.000 1.025 71 R CB 1.238 31.539 30.300 0.001 0.000 1.063 71 R HN -0.097 8.184 8.270 0.018 0.000 0.493 72 D N -0.455 119.943 120.400 -0.003 0.000 2.995 72 D HA -0.344 4.292 4.640 -0.006 0.000 0.219 72 D C -0.807 175.492 176.300 -0.001 0.000 1.090 72 D CA 1.028 55.027 54.000 -0.002 0.000 0.816 72 D CB -0.758 40.044 40.800 0.003 0.000 1.091 72 D HN 0.350 8.714 8.370 -0.010 0.000 0.440 73 V N -0.432 119.478 119.914 -0.007 0.000 2.408 73 V HA 0.310 4.434 4.120 0.006 0.000 0.267 73 V C -1.577 174.507 176.094 -0.016 0.000 1.047 73 V CA -1.746 60.550 62.300 -0.006 0.000 0.937 73 V CB 0.762 32.578 31.823 -0.012 0.000 0.999 73 V HN -0.111 8.071 8.190 -0.014 0.000 0.472 74 P HA 0.232 4.806 4.420 -0.016 -0.164 0.274 74 P C -0.181 177.106 177.300 -0.022 0.000 1.246 74 P CA -1.455 61.637 63.100 -0.013 0.000 0.795 74 P CB 0.782 32.480 31.700 -0.003 0.000 1.006 75 I N -0.715 119.841 120.570 -0.025 0.000 2.496 75 I HA -0.425 3.811 4.170 -0.051 -0.097 0.285 75 I C 1.606 177.710 176.117 -0.022 0.000 1.080 75 I CA -1.385 59.895 61.300 -0.034 0.000 1.404 75 I CB -2.478 35.502 38.000 -0.034 0.000 1.403 75 I HN -0.412 7.786 8.210 -0.020 0.000 0.539 76 G N 7.128 115.911 108.800 -0.028 0.000 2.234 76 G HA2 -0.356 3.596 3.960 -0.013 0.000 0.235 76 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.235 76 G C -0.943 173.959 174.900 0.003 0.000 0.997 76 G CA -0.112 44.982 45.100 -0.011 0.000 0.623 76 G HN 0.607 8.742 8.290 -0.048 0.126 0.514 77 A N 2.792 125.614 122.820 0.003 0.000 2.473 77 A HA 0.009 4.347 4.320 0.030 0.000 0.282 77 A C 0.472 178.078 177.584 0.036 0.000 1.163 77 A CA -0.365 51.685 52.037 0.023 0.000 0.827 77 A CB -0.073 18.939 19.000 0.021 0.000 1.098 77 A HN -0.628 7.435 8.150 -0.007 0.082 0.515 78 I N 5.366 125.968 120.570 0.054 0.000 3.114 78 I HA -0.380 3.948 4.170 0.065 -0.119 0.320 78 I C 1.188 177.369 176.117 0.107 0.000 1.230 78 I CA 0.233 61.578 61.300 0.076 0.000 1.440 78 I CB -1.967 36.085 38.000 0.087 0.000 1.334 78 I HN 0.256 8.499 8.210 0.055 0.000 0.532 79 I N 2.868 123.524 120.570 0.144 0.000 3.081 79 I HA 0.204 4.525 4.170 0.251 0.000 0.274 79 I C -0.691 175.623 176.117 0.328 0.000 1.178 79 I CA 0.986 62.454 61.300 0.281 0.000 1.460 79 I CB 1.086 39.246 38.000 0.267 0.000 1.137 79 I HN 1.157 9.339 8.210 0.124 0.102 0.443 80 C N -4.699 114.724 119.300 0.204 0.000 3.249 80 C HA 0.580 5.145 4.460 -0.067 -0.145 0.350 80 C C -2.678 172.322 174.990 0.017 0.000 1.431 80 C CA -2.256 56.773 59.018 0.018 0.000 1.209 80 C CB 3.190 30.840 27.740 -0.150 0.000 1.546 80 C HN -0.786 7.557 8.230 0.189 0.000 0.450 81 I N -1.986 118.541 120.570 -0.070 0.000 2.785 81 I HA 0.922 5.235 4.170 -0.055 -0.176 0.302 81 I C -0.443 175.572 176.117 -0.170 0.000 1.069 81 I CA -1.835 59.399 61.300 -0.110 0.000 1.045 81 I CB 4.268 42.175 38.000 -0.155 0.000 1.236 81 I HN 1.003 9.028 8.210 -0.126 0.109 0.429 82 T N 1.122 115.558 114.554 -0.197 0.000 2.906 82 T HA 0.838 5.288 4.350 -0.200 -0.220 0.295 82 T C -0.916 173.601 174.700 -0.304 0.000 1.061 82 T CA -2.345 59.634 62.100 -0.202 0.000 1.000 82 T CB 2.748 71.556 68.868 -0.100 0.000 1.103 82 T HN 0.913 8.925 8.240 -0.171 0.126 0.486 83 V N -2.982 116.781 119.914 -0.251 0.000 3.139 83 V HA 0.502 4.465 4.120 -0.262 0.000 0.310 83 V C -0.253 175.821 176.094 -0.033 0.000 1.260 83 V CA -3.719 58.444 62.300 -0.228 0.000 1.064 83 V CB 1.448 33.058 31.823 -0.356 0.000 1.160 83 V HN -0.325 7.775 8.190 -0.150 0.000 0.470 84 G N -1.376 107.438 108.800 0.024 0.000 3.044 84 G HA2 0.035 4.025 3.960 0.050 0.000 0.223 84 G HA3 0.035 4.027 3.960 0.053 0.000 0.223 84 G C -1.203 173.855 174.900 0.262 0.000 1.123 84 G CA -0.088 45.068 45.100 0.093 0.000 0.765 84 G HN 0.590 8.875 8.290 -0.009 0.000 0.546 85 K N -2.436 118.076 120.400 0.187 0.000 2.551 85 K HA 0.471 4.808 4.320 0.030 0.000 0.269 85 K C -1.987 174.463 176.600 -0.249 0.000 0.949 85 K CA -2.508 53.774 56.287 -0.009 0.000 0.849 85 K CB 0.781 33.271 32.500 -0.016 0.000 1.411 85 K HN -0.885 7.421 8.250 0.094 0.000 0.432 86 P HA -0.012 4.187 4.420 -0.369 0.000 0.224 86 P C 0.352 177.539 177.300 -0.188 0.000 1.157 86 P CA 1.561 64.398 63.100 -0.438 0.000 0.799 86 P CB 0.259 31.628 31.700 -0.550 0.000 0.809 87 E N -3.840 116.273 120.200 -0.145 0.000 2.333 87 E HA -0.247 4.067 4.350 -0.060 0.000 0.198 87 E C 1.545 178.143 176.600 -0.002 0.000 1.007 87 E CA 2.789 59.153 56.400 -0.061 0.000 0.845 87 E CB -1.092 28.581 29.700 -0.045 0.000 0.766 87 E HN 0.538 8.773 8.360 -0.177 0.019 0.507 88 D N -1.062 119.344 120.400 0.010 0.000 2.277 88 D HA 0.070 4.798 4.640 0.145 0.000 0.209 88 D C 1.517 177.938 176.300 0.202 0.000 0.970 88 D CA 1.430 55.507 54.000 0.127 0.000 0.874 88 D CB 0.776 41.648 40.800 0.119 0.000 0.982 88 D HN -0.770 7.407 8.370 -0.045 0.167 0.504 89 I N 0.863 121.459 120.570 0.044 0.000 2.091 89 I HA -0.671 3.513 4.170 0.024 0.000 0.240 89 I C 1.615 177.809 176.117 0.129 0.000 1.046 89 I CA 4.606 65.934 61.300 0.046 0.000 1.306 89 I CB -0.035 37.940 38.000 -0.041 0.000 1.018 89 I HN -0.829 7.247 8.210 -0.043 0.109 0.404 90 E N -1.168 119.072 120.200 0.068 0.000 2.086 90 E HA -0.429 3.947 4.350 0.044 0.000 0.205 90 E C 2.683 179.337 176.600 0.090 0.000 1.027 90 E CA 3.655 60.090 56.400 0.058 0.000 0.830 90 E CB -0.520 29.196 29.700 0.026 0.000 0.751 90 E HN -0.596 7.780 8.360 0.026 0.000 0.456 91 A N -1.526 121.365 122.820 0.118 0.000 1.940 91 A HA -0.162 4.180 4.320 0.035 0.000 0.219 91 A C 2.200 179.821 177.584 0.061 0.000 1.176 91 A CA 2.549 54.633 52.037 0.078 0.000 0.631 91 A CB -0.705 18.341 19.000 0.076 0.000 0.814 91 A HN -0.400 7.753 8.150 0.130 0.075 0.446 92 F N -3.879 116.086 119.950 0.025 0.000 2.780 92 F HA -0.145 4.446 4.527 0.107 0.000 0.299 92 F C 0.829 176.654 175.800 0.041 0.000 1.146 92 F CA 1.327 59.344 58.000 0.027 0.000 1.428 92 F CB -0.139 38.821 39.000 -0.068 0.000 1.115 92 F HN -0.264 8.177 8.300 0.456 0.132 0.583 93 K N -1.304 119.198 120.400 0.170 0.000 2.152 93 K HA -0.293 4.080 4.320 0.088 0.000 0.206 93 K C 0.228 176.879 176.600 0.084 0.000 1.048 93 K CA 2.371 58.717 56.287 0.097 0.000 0.933 93 K CB 0.194 32.728 32.500 0.057 0.000 0.721 93 K HN -0.307 7.817 8.250 0.157 0.219 0.447 94 N N -1.020 117.729 118.700 0.081 0.000 3.012 94 N HA 0.064 4.834 4.740 0.050 0.000 0.270 94 N C -1.730 173.820 175.510 0.067 0.000 1.469 94 N CA -0.314 52.767 53.050 0.053 0.000 0.928 94 N CB 0.361 38.856 38.487 0.014 0.000 1.219 94 N HN -0.677 7.735 8.380 0.079 0.016 0.492 95 Y N 2.926 123.202 120.300 -0.040 0.000 2.429 95 Y HA 0.087 4.574 4.550 -0.105 0.000 0.342 95 Y C -1.574 174.307 175.900 -0.031 0.000 1.004 95 Y CA -0.276 57.785 58.100 -0.065 0.000 1.075 95 Y CB 2.481 40.911 38.460 -0.051 0.000 1.214 95 Y HN -0.517 7.888 8.280 0.209 0.000 0.455 96 T N 2.950 117.179 114.554 -0.542 0.000 2.993 96 T HA 0.053 4.344 4.350 -0.097 0.000 0.312 96 T C -1.090 173.343 174.700 -0.445 0.000 1.115 96 T CA -1.351 60.564 62.100 -0.308 0.000 1.027 96 T CB 1.762 70.526 68.868 -0.174 0.000 1.116 96 T HN -0.042 7.596 8.240 -1.003 0.000 0.464 97 L N 4.554 125.671 121.223 -0.176 0.000 2.407 97 L HA -0.082 4.160 4.340 -0.164 0.000 0.282 97 L C -0.445 176.367 176.870 -0.097 0.000 1.110 97 L CA 0.134 54.913 54.840 -0.102 0.000 0.863 97 L CB -0.240 41.841 42.059 0.037 0.000 1.207 97 L HN 0.278 8.476 8.230 -0.053 0.000 0.454 98 D N 2.891 123.215 120.400 -0.126 0.000 4.288 98 D HA -0.317 4.265 4.640 -0.098 0.000 0.234 98 D C -0.821 175.429 176.300 -0.083 0.000 1.054 98 D CA 0.990 54.938 54.000 -0.088 0.000 1.227 98 D CB 0.041 40.813 40.800 -0.046 0.000 0.788 98 D HN 0.167 8.434 8.370 -0.172 0.000 0.393 99 S N 3.230 118.871 115.700 -0.098 0.000 2.671 99 S HA -0.135 4.287 4.470 -0.080 0.000 0.331 99 S C -0.589 173.980 174.600 -0.052 0.000 1.182 99 S CA 1.533 59.686 58.200 -0.078 0.000 1.276 99 S CB -0.355 62.796 63.200 -0.083 0.000 1.360 99 S HN 0.162 8.403 8.310 -0.116 0.000 0.563 100 S N 4.352 120.028 115.700 -0.040 0.000 2.388 100 S HA 0.039 4.493 4.470 -0.026 0.000 0.279 100 S C -2.402 172.186 174.600 -0.020 0.000 0.987 100 S CA 0.071 58.254 58.200 -0.028 0.000 0.993 100 S CB 0.812 63.997 63.200 -0.025 0.000 1.207 100 S HN -0.115 8.170 8.310 -0.041 0.000 0.425 101 A N 3.078 125.888 122.820 -0.016 0.000 2.569 101 A HA 0.286 4.602 4.320 -0.008 0.000 0.292 101 A C -1.840 175.740 177.584 -0.008 0.000 1.032 101 A CA 0.443 52.474 52.037 -0.010 0.000 0.669 101 A CB 1.358 20.353 19.000 -0.008 0.000 1.290 101 A HN -0.034 8.106 8.150 -0.017 0.000 0.422 102 A N 0.825 123.643 122.820 -0.005 0.000 2.042 102 A HA 0.311 4.628 4.320 -0.005 0.000 0.207 102 A C -0.172 177.412 177.584 -0.001 0.000 1.598 102 A CA 0.888 52.923 52.037 -0.004 0.000 0.818 102 A CB 0.673 19.672 19.000 -0.003 0.000 1.169 102 A HN 0.699 8.847 8.150 -0.003 0.000 0.548 103 S N -0.533 115.167 115.700 0.001 0.000 2.357 103 S HA 0.195 4.667 4.470 0.003 0.000 0.209 103 S C -0.815 173.788 174.600 0.005 0.000 0.981 103 S CA 0.650 58.852 58.200 0.003 0.000 1.106 103 S CB 0.792 63.994 63.200 0.003 0.000 1.266 103 S HN -0.132 8.179 8.310 0.001 0.000 0.410 104 G N 3.330 112.134 108.800 0.007 0.000 2.396 104 G HA2 -0.082 3.885 3.960 0.012 0.000 0.254 104 G HA3 -0.082 3.883 3.960 0.009 0.000 0.254 104 G C -2.539 172.366 174.900 0.009 0.000 1.248 104 G CA -0.903 44.203 45.100 0.010 0.000 1.033 104 G HN -0.329 7.965 8.290 0.007 0.000 0.502 105 P HA 0.289 4.717 4.420 0.012 0.000 0.276 105 P C -1.083 176.221 177.300 0.007 0.000 1.264 105 P CA -0.165 62.941 63.100 0.011 0.000 0.769 105 P CB 0.048 31.756 31.700 0.013 0.000 0.840 106 S N 5.647 121.351 115.700 0.005 0.000 2.979 106 S HA -0.016 4.455 4.470 0.003 0.000 0.243 106 S C 0.113 174.715 174.600 0.003 0.000 1.036 106 S CA -0.093 58.108 58.200 0.002 0.000 0.846 106 S CB 0.700 63.900 63.200 -0.001 0.000 0.806 106 S HN 0.280 8.594 8.310 0.006 0.000 0.568 107 S N 3.114 118.816 115.700 0.002 0.000 3.349 107 S HA -0.173 4.298 4.470 0.002 0.000 0.437 107 S C 0.752 175.352 174.600 0.001 0.000 0.771 107 S CA 0.777 58.979 58.200 0.003 0.000 1.354 107 S CB -0.516 62.688 63.200 0.008 0.000 1.126 107 S HN -0.008 8.303 8.310 0.002 0.000 0.687 108 G N 0.000 108.798 108.800 -0.003 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 108 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 108 G HN 0.000 8.287 8.290 -0.006 0.000 0.925