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 2csh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDKL YPCQCGKSFT HKSQRDRHMS MHLGLRPYGC GVCGKKFKMK DATA SEQUENCE HHLVGHMKIH TGIKPYECNI CAKRFMWRDS FHRHVTSCTK SYEAAKAEQN DATA SEQUENCE TTEASGPSSG 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.992 116.692 115.700 0.000 0.000 2.345 2 S HA 0.050 4.520 4.470 -0.000 0.000 0.220 2 S C 0.410 175.010 174.600 -0.000 0.000 1.031 2 S CA 1.125 59.325 58.200 -0.000 0.000 0.996 2 S CB 0.720 63.920 63.200 -0.000 0.000 0.882 2 S HN 0.058 8.368 8.310 0.000 0.000 0.445 3 S N -2.259 113.441 115.700 -0.000 0.000 2.615 3 S HA 0.086 4.555 4.470 -0.001 0.000 0.268 3 S C -1.454 173.146 174.600 -0.000 0.000 1.146 3 S CA -0.107 58.093 58.200 -0.001 0.000 0.818 3 S CB 0.782 63.982 63.200 -0.001 0.000 1.111 3 S HN -0.386 7.924 8.310 -0.000 0.000 0.465 4 G N 0.990 109.789 108.800 -0.001 0.000 2.692 4 G HA2 0.335 4.295 3.960 -0.000 0.000 0.291 4 G HA3 0.335 4.295 3.960 0.000 0.000 0.291 4 G C -1.909 172.990 174.900 -0.001 0.000 1.423 4 G CA 0.443 45.542 45.100 -0.000 0.000 0.843 4 G HN -0.217 8.072 8.290 -0.001 0.000 0.486 5 S N -0.723 114.976 115.700 -0.001 0.000 2.556 5 S HA 0.299 4.768 4.470 -0.002 0.000 0.271 5 S C -1.256 173.343 174.600 -0.002 0.000 1.135 5 S CA -0.181 58.018 58.200 -0.002 0.000 0.858 5 S CB 1.269 64.467 63.200 -0.002 0.000 1.114 5 S HN -0.096 8.213 8.310 -0.001 0.000 0.468 6 S N -0.217 115.482 115.700 -0.003 0.000 2.627 6 S HA 0.676 5.144 4.470 -0.004 0.000 0.268 6 S C -1.241 173.356 174.600 -0.005 0.000 1.130 6 S CA -0.658 57.541 58.200 -0.003 0.000 0.819 6 S CB 0.325 63.524 63.200 -0.001 0.000 1.100 6 S HN 0.480 8.788 8.310 -0.003 0.000 0.465 7 G N 0.345 109.142 108.800 -0.006 0.000 3.434 7 G HA2 0.155 4.111 3.960 -0.007 0.000 0.197 7 G HA3 0.155 4.109 3.960 -0.009 0.000 0.197 7 G C -2.042 172.853 174.900 -0.007 0.000 1.559 7 G CA 0.036 45.132 45.100 -0.007 0.000 0.852 7 G HN 0.218 8.505 8.290 -0.006 0.000 0.682 8 D N 0.720 121.114 120.400 -0.009 0.000 2.966 8 D HA 0.118 4.756 4.640 -0.004 0.000 0.222 8 D C -1.041 175.252 176.300 -0.011 0.000 1.292 8 D CA -0.403 53.592 54.000 -0.007 0.000 0.907 8 D CB 0.797 41.593 40.800 -0.007 0.000 1.621 8 D HN -0.031 8.332 8.370 -0.012 0.000 0.557 9 K N 2.408 122.806 120.400 -0.004 0.000 2.183 9 K HA 0.356 4.645 4.320 -0.052 0.000 0.274 9 K C -0.803 175.808 176.600 0.019 0.000 1.009 9 K CA -0.367 55.908 56.287 -0.020 0.000 0.888 9 K CB 0.736 33.229 32.500 -0.011 0.000 1.078 9 K HN 0.070 8.323 8.250 0.005 0.000 0.459 10 L N 0.970 122.176 121.223 -0.027 0.000 2.357 10 L HA 0.413 4.987 4.340 0.296 -0.057 0.244 10 L C -0.965 175.905 176.870 -0.001 0.000 1.115 10 L CA -1.203 53.707 54.840 0.117 0.000 0.919 10 L CB 3.548 45.662 42.059 0.091 0.000 1.532 10 L HN 0.097 8.263 8.230 -0.106 0.000 0.416 11 Y N -1.396 118.968 120.300 0.106 0.000 2.327 11 Y HA 0.422 5.029 4.550 0.095 0.000 0.325 11 Y C -2.290 173.721 175.900 0.184 0.000 0.999 11 Y CA -2.900 55.278 58.100 0.130 0.000 1.195 11 Y CB 1.368 39.910 38.460 0.136 0.000 1.132 11 Y HN 0.559 9.034 8.280 0.482 0.094 0.455 12 P HA 0.257 4.965 4.420 0.211 -0.161 0.271 12 P C -1.064 176.391 177.300 0.259 0.000 1.218 12 P CA -0.781 62.444 63.100 0.209 0.000 0.780 12 P CB 0.474 32.244 31.700 0.115 0.000 0.901 13 C N 2.979 122.459 119.300 0.300 0.000 2.486 13 C HA 0.216 4.834 4.460 0.263 0.000 0.348 13 C C -0.204 174.933 174.990 0.246 0.000 1.203 13 C CA -2.945 56.270 59.018 0.329 0.000 1.911 13 C CB 3.459 31.540 27.740 0.568 0.000 2.340 13 C HN 0.538 8.938 8.230 0.283 0.000 0.511 14 Q N 1.560 121.501 119.800 0.235 0.000 2.112 14 Q HA -0.305 4.087 4.340 0.087 0.000 0.206 14 Q C 0.863 176.879 176.000 0.027 0.000 0.987 14 Q CA 3.064 58.938 55.803 0.119 0.000 0.858 14 Q CB 0.124 28.936 28.738 0.123 0.000 0.905 14 Q HN 0.551 8.988 8.270 0.278 0.000 0.420 15 C N -6.908 112.414 119.300 0.035 0.000 2.422 15 C HA -0.053 4.287 4.460 -0.200 0.000 0.279 15 C C 0.929 175.960 174.990 0.068 0.000 1.305 15 C CA 0.147 59.140 59.018 -0.041 0.000 1.757 15 C CB -0.067 27.729 27.740 0.093 0.000 1.962 15 C HN -0.080 8.304 8.230 0.264 0.004 0.499 16 G N 0.974 109.859 108.800 0.142 0.000 2.480 16 G HA2 -0.223 3.817 3.960 0.090 0.000 0.193 16 G HA3 -0.223 3.780 3.960 0.071 0.000 0.193 16 G C -0.626 174.345 174.900 0.119 0.000 1.004 16 G CA -0.418 44.744 45.100 0.105 0.000 0.696 16 G HN -0.335 7.948 8.290 0.215 0.137 0.478 17 K N 1.093 121.591 120.400 0.162 0.000 2.234 17 K HA -0.054 4.265 4.320 -0.001 0.000 0.251 17 K C -1.522 175.134 176.600 0.093 0.000 1.011 17 K CA 0.619 56.944 56.287 0.063 0.000 0.889 17 K CB 0.635 33.126 32.500 -0.014 0.000 1.011 17 K HN -0.556 7.833 8.250 0.232 0.000 0.505 18 S N -1.276 114.378 115.700 -0.077 0.000 2.594 18 S HA 0.760 5.599 4.470 0.260 -0.213 0.296 18 S C -0.703 173.831 174.600 -0.111 0.000 1.124 18 S CA -1.485 56.745 58.200 0.050 0.000 1.011 18 S CB 2.122 65.348 63.200 0.044 0.000 1.016 18 S HN -0.003 8.177 8.310 -0.217 0.000 0.485 19 F N 4.648 124.651 119.950 0.087 0.000 2.497 19 F HA 0.471 5.001 4.527 0.004 0.000 0.331 19 F C 0.687 176.539 175.800 0.086 0.000 1.060 19 F CA -1.436 56.590 58.000 0.044 0.000 0.989 19 F CB 2.104 41.106 39.000 0.004 0.000 1.245 19 F HN 0.726 9.312 8.300 0.648 0.103 0.486 20 T N -1.104 113.548 114.554 0.164 0.000 2.942 20 T HA -0.160 4.256 4.350 0.110 0.000 0.265 20 T C -0.803 173.823 174.700 -0.124 0.000 1.062 20 T CA 2.515 64.627 62.100 0.020 0.000 1.139 20 T CB 0.511 69.292 68.868 -0.146 0.000 0.883 20 T HN -0.005 8.325 8.240 0.150 0.000 0.468 21 H N -2.694 116.293 119.070 -0.138 0.000 2.710 21 H HA 0.288 4.427 4.556 -0.696 0.000 0.361 21 H C 0.482 175.287 175.328 -0.873 0.000 1.175 21 H CA -1.217 54.516 56.048 -0.525 0.000 1.206 21 H CB 3.332 32.941 29.762 -0.254 0.000 1.750 21 H HN -0.554 7.749 8.280 0.039 0.000 0.553 22 K N 2.331 122.181 120.400 -0.917 0.000 2.116 22 K HA -0.222 3.788 4.320 -0.518 0.000 0.203 22 K C 1.273 177.712 176.600 -0.268 0.000 1.052 22 K CA 3.370 59.316 56.287 -0.569 0.000 0.952 22 K CB -0.522 31.820 32.500 -0.264 0.000 0.729 22 K HN 0.454 8.253 8.250 -0.751 0.000 0.446 23 S N -0.103 115.455 115.700 -0.236 0.000 2.399 23 S HA -0.283 4.092 4.470 -0.157 0.000 0.231 23 S C 1.968 176.442 174.600 -0.209 0.000 1.022 23 S CA 3.408 61.498 58.200 -0.183 0.000 0.983 23 S CB -1.007 62.092 63.200 -0.168 0.000 0.803 23 S HN 0.327 8.478 8.310 -0.264 0.000 0.480 24 Q N 1.442 121.111 119.800 -0.219 0.000 2.172 24 Q HA -0.167 4.037 4.340 -0.227 0.000 0.200 24 Q C 1.950 177.416 176.000 -0.890 0.000 0.964 24 Q CA 2.772 58.391 55.803 -0.307 0.000 0.855 24 Q CB -0.752 27.974 28.738 -0.021 0.000 0.918 24 Q HN 0.074 8.228 8.270 -0.165 0.018 0.444 25 R N -0.925 119.103 120.500 -0.787 0.000 2.127 25 R HA -0.179 2.906 4.340 -2.091 0.000 0.217 25 R C 1.273 177.323 176.300 -0.416 0.000 1.074 25 R CA 2.219 57.781 56.100 -0.898 0.000 0.991 25 R CB -0.242 29.955 30.300 -0.171 0.000 0.895 25 R HN -0.797 7.094 8.270 -0.434 0.119 0.450 26 D N 0.073 120.314 120.400 -0.264 0.000 2.084 26 D HA -0.266 4.319 4.640 -0.091 0.000 0.196 26 D C 1.624 177.828 176.300 -0.160 0.000 0.985 26 D CA 3.534 57.445 54.000 -0.147 0.000 0.826 26 D CB 0.275 41.010 40.800 -0.108 0.000 0.978 26 D HN 0.071 8.279 8.370 -0.270 0.000 0.456 27 R N -2.277 118.111 120.500 -0.187 0.000 2.139 27 R HA -0.334 3.936 4.340 -0.117 0.000 0.243 27 R C 2.451 178.664 176.300 -0.146 0.000 1.145 27 R CA 2.933 58.945 56.100 -0.146 0.000 0.976 27 R CB -1.042 29.180 30.300 -0.129 0.000 0.866 27 R HN -0.574 7.566 8.270 -0.215 0.000 0.449 28 H N -0.529 118.332 119.070 -0.349 0.000 2.502 28 H HA -0.060 4.293 4.556 -0.340 0.000 0.283 28 H C 1.673 176.684 175.328 -0.528 0.000 1.015 28 H CA 2.135 57.951 56.048 -0.388 0.000 1.298 28 H CB 0.695 30.271 29.762 -0.310 0.000 1.411 28 H HN -0.443 7.557 8.280 -0.258 0.125 0.556 29 M N -0.688 118.775 119.600 -0.227 0.000 2.216 29 M HA -0.179 4.340 4.480 0.066 0.000 0.264 29 M C 1.661 177.905 176.300 -0.093 0.000 1.080 29 M CA 3.902 59.154 55.300 -0.081 0.000 1.153 29 M CB 0.870 33.482 32.600 0.019 0.000 1.356 29 M HN 0.171 8.183 8.290 -0.158 0.183 0.432 30 S N 0.433 116.069 115.700 -0.107 0.000 2.382 30 S HA -0.275 4.171 4.470 -0.040 0.000 0.228 30 S C 1.591 176.135 174.600 -0.093 0.000 1.027 30 S CA 3.200 61.354 58.200 -0.075 0.000 0.991 30 S CB -0.038 63.119 63.200 -0.071 0.000 0.823 30 S HN -0.039 8.201 8.310 -0.116 0.000 0.469 31 M N 0.246 119.743 119.600 -0.172 0.000 2.175 31 M HA -0.236 4.183 4.480 -0.102 0.000 0.264 31 M C 1.260 177.485 176.300 -0.124 0.000 1.063 31 M CA 2.378 57.579 55.300 -0.166 0.000 1.119 31 M CB -0.433 32.038 32.600 -0.216 0.000 1.377 31 M HN -0.830 7.313 8.290 -0.222 0.014 0.415 32 H N -2.081 116.913 119.070 -0.126 0.000 2.289 32 H HA -0.242 4.238 4.556 -0.126 0.000 0.296 32 H C 1.546 176.835 175.328 -0.065 0.000 1.091 32 H CA 2.049 58.030 56.048 -0.112 0.000 1.274 32 H CB -0.182 29.514 29.762 -0.110 0.000 1.364 32 H HN -0.758 7.185 8.280 -0.384 0.107 0.490 33 L N -2.491 118.781 121.223 0.082 0.000 2.484 33 L HA -0.202 4.157 4.340 0.033 0.000 0.297 33 L C 0.938 177.816 176.870 0.014 0.000 1.292 33 L CA 0.567 55.427 54.840 0.033 0.000 0.827 33 L CB 0.109 42.176 42.059 0.014 0.000 1.077 33 L HN -0.880 7.398 8.230 0.081 0.000 0.560 34 G N -1.468 107.335 108.800 0.004 0.000 2.338 34 G HA2 0.037 3.995 3.960 -0.003 0.000 0.295 34 G HA3 0.037 3.992 3.960 -0.008 0.000 0.295 34 G C -0.995 173.901 174.900 -0.008 0.000 1.132 34 G CA -0.152 44.946 45.100 -0.004 0.000 0.922 34 G HN 0.134 8.426 8.290 0.003 0.000 0.427 35 L N 3.472 124.689 121.223 -0.009 0.000 2.356 35 L HA 0.048 4.381 4.340 -0.012 0.000 0.193 35 L C 0.048 176.918 176.870 -0.001 0.000 1.087 35 L CA 0.600 55.433 54.840 -0.011 0.000 0.817 35 L CB 0.879 42.923 42.059 -0.024 0.000 1.035 35 L HN 0.217 8.443 8.230 -0.008 0.000 0.482 36 R N -3.348 117.157 120.500 0.008 0.000 2.744 36 R HA 0.419 4.784 4.340 0.041 0.000 0.279 36 R C -2.513 173.791 176.300 0.007 0.000 0.977 36 R CA -2.738 53.386 56.100 0.040 0.000 0.906 36 R CB 2.119 32.472 30.300 0.088 0.000 1.197 36 R HN -0.462 7.810 8.270 0.003 0.000 0.463 37 P HA -0.120 4.185 4.420 -0.192 0.000 0.223 37 P C -0.795 176.277 177.300 -0.380 0.000 1.151 37 P CA 1.082 64.017 63.100 -0.274 0.000 0.787 37 P CB 0.561 31.986 31.700 -0.459 0.000 0.788 38 Y N -0.671 119.673 120.300 0.073 0.000 2.331 38 Y HA 0.078 4.674 4.550 0.076 0.000 0.338 38 Y C -1.290 174.703 175.900 0.156 0.000 0.976 38 Y CA -0.913 57.251 58.100 0.107 0.000 1.137 38 Y CB 1.156 39.689 38.460 0.122 0.000 1.172 38 Y HN -0.755 7.594 8.280 0.181 0.040 0.478 39 G N 1.224 110.177 108.800 0.254 0.000 2.687 39 G HA2 0.199 4.437 3.960 0.242 0.000 0.301 39 G HA3 0.199 4.241 3.960 0.136 0.000 0.301 39 G C -2.290 172.742 174.900 0.220 0.000 1.416 39 G CA -0.733 44.494 45.100 0.212 0.000 1.005 39 G HN 0.083 8.499 8.290 0.209 0.000 0.509 40 C N 4.653 124.113 119.300 0.267 0.000 2.520 40 C HA 0.158 4.768 4.460 0.250 0.000 0.369 40 C C 1.027 176.109 174.990 0.153 0.000 1.244 40 C CA -1.151 58.029 59.018 0.270 0.000 1.677 40 C CB -1.262 26.756 27.740 0.463 0.000 2.324 40 C HN 0.512 8.779 8.230 0.281 0.131 0.557 41 G N 7.742 116.601 108.800 0.097 0.000 3.374 41 G HA2 0.049 4.042 3.960 0.055 0.000 0.252 41 G HA3 0.049 4.034 3.960 0.041 0.000 0.252 41 G C -0.579 174.317 174.900 -0.007 0.000 1.326 41 G CA 0.863 45.991 45.100 0.047 0.000 1.133 41 G HN 0.683 9.036 8.290 0.106 0.000 0.528 42 V N 0.070 119.951 119.914 -0.055 0.000 3.137 42 V HA 0.188 4.218 4.120 -0.149 0.000 0.236 42 V C 0.245 176.212 176.094 -0.212 0.000 1.260 42 V CA 1.264 63.428 62.300 -0.226 0.000 1.244 42 V CB 1.531 33.015 31.823 -0.565 0.000 1.016 42 V HN -0.397 7.668 8.190 0.009 0.130 0.477 43 C N -3.213 116.030 119.300 -0.095 0.000 2.735 43 C HA 0.493 4.977 4.460 0.040 0.000 0.444 43 C C 0.714 175.767 174.990 0.105 0.000 1.331 43 C CA -0.477 58.583 59.018 0.070 0.000 2.225 43 C CB 3.675 31.593 27.740 0.297 0.000 2.917 43 C HN -0.260 7.963 8.230 -0.012 0.000 0.567 44 G N 1.538 110.410 108.800 0.119 0.000 2.189 44 G HA2 -0.262 3.744 3.960 0.077 0.000 0.113 44 G HA3 -0.262 3.741 3.960 0.071 0.000 0.113 44 G C -1.150 173.784 174.900 0.057 0.000 1.038 44 G CA -0.200 44.950 45.100 0.084 0.000 0.704 44 G HN -0.306 8.078 8.290 0.155 0.000 0.490 45 K N -0.978 119.473 120.400 0.084 0.000 2.240 45 K HA 0.356 4.598 4.320 -0.131 0.000 0.237 45 K C -1.203 175.374 176.600 -0.038 0.000 1.027 45 K CA -1.036 55.212 56.287 -0.064 0.000 0.937 45 K CB 2.479 34.850 32.500 -0.215 0.000 1.171 45 K HN -0.288 8.070 8.250 0.181 0.000 0.479 46 K N -2.546 117.666 120.400 -0.315 0.000 2.575 46 K HA 0.549 5.131 4.320 0.221 -0.129 0.279 46 K C -1.598 174.687 176.600 -0.526 0.000 0.969 46 K CA -0.897 55.314 56.287 -0.126 0.000 0.868 46 K CB 3.643 36.104 32.500 -0.066 0.000 1.457 46 K HN -0.069 7.784 8.250 -0.661 0.000 0.426 47 F N -1.824 118.170 119.950 0.074 0.000 2.608 47 F HA 0.232 4.767 4.527 0.013 0.000 0.309 47 F C -0.294 175.610 175.800 0.174 0.000 1.103 47 F CA -0.671 57.370 58.000 0.067 0.000 0.954 47 F CB 2.417 41.435 39.000 0.031 0.000 1.267 47 F HN 0.732 9.199 8.300 0.453 0.105 0.444 48 K N 1.567 122.141 120.400 0.292 0.000 2.025 48 K HA -0.142 4.340 4.320 0.269 0.000 0.207 48 K C 0.083 176.883 176.600 0.333 0.000 1.049 48 K CA 2.349 58.804 56.287 0.280 0.000 0.933 48 K CB 0.485 33.093 32.500 0.181 0.000 0.714 48 K HN 0.452 8.830 8.250 0.213 0.000 0.438 49 M N -3.532 116.145 119.600 0.128 0.000 2.494 49 M HA 0.175 4.546 4.480 -0.183 0.000 0.300 49 M C -0.237 175.383 176.300 -1.133 0.000 1.189 49 M CA -1.781 53.272 55.300 -0.411 0.000 0.982 49 M CB 1.784 33.891 32.600 -0.821 0.000 1.534 49 M HN -0.547 7.933 8.290 0.316 0.000 0.488 50 K N -0.844 118.686 120.400 -1.451 0.000 2.116 50 K HA -0.257 2.785 4.320 -2.131 0.000 0.203 50 K C 1.303 177.461 176.600 -0.737 0.000 1.052 50 K CA 2.783 58.239 56.287 -1.386 0.000 0.952 50 K CB -0.040 32.061 32.500 -0.664 0.000 0.729 50 K HN 0.440 8.066 8.250 -1.039 0.000 0.446 51 H N -1.450 117.370 119.070 -0.417 0.000 2.462 51 H HA -0.122 4.281 4.556 -0.255 0.000 0.292 51 H C 1.716 176.873 175.328 -0.286 0.000 1.049 51 H CA 2.316 58.174 56.048 -0.317 0.000 1.334 51 H CB -1.267 28.317 29.762 -0.297 0.000 1.404 51 H HN 0.132 7.559 8.280 -1.422 0.000 0.544 52 H N -0.736 118.154 119.070 -0.300 0.000 2.457 52 H HA -0.179 4.380 4.556 0.004 0.000 0.294 52 H C 0.946 175.883 175.328 -0.653 0.000 1.064 52 H CA 1.807 57.764 56.048 -0.153 0.000 1.330 52 H CB -0.261 29.538 29.762 0.061 0.000 1.395 52 H HN 0.203 7.990 8.280 -0.778 0.026 0.541 53 L N -2.205 118.547 121.223 -0.784 0.000 2.162 53 L HA -0.096 2.334 4.340 -3.184 0.000 0.205 53 L C 0.961 177.464 176.870 -0.610 0.000 1.086 53 L CA 2.071 56.130 54.840 -1.302 0.000 0.778 53 L CB 0.297 41.997 42.059 -0.597 0.000 0.928 53 L HN -0.819 6.931 8.230 -0.562 0.143 0.446 54 V N 0.320 120.027 119.914 -0.344 0.000 2.255 54 V HA -0.539 3.493 4.120 -0.147 0.000 0.247 54 V C 1.844 177.852 176.094 -0.143 0.000 1.051 54 V CA 5.238 67.429 62.300 -0.182 0.000 1.018 54 V CB -0.521 31.227 31.823 -0.124 0.000 0.641 54 V HN -0.544 7.434 8.190 -0.353 0.000 0.445 55 G N -3.735 104.993 108.800 -0.121 0.000 2.537 55 G HA2 -0.310 3.625 3.960 -0.041 0.000 0.220 55 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.220 55 G C -0.346 174.544 174.900 -0.017 0.000 1.111 55 G CA 2.044 47.116 45.100 -0.046 0.000 0.748 55 G HN -0.407 7.801 8.290 -0.137 0.000 0.564 56 H N 0.949 119.911 119.070 -0.180 0.000 2.545 56 H HA 0.234 4.773 4.556 -0.028 0.000 0.283 56 H C 1.756 177.027 175.328 -0.094 0.000 0.997 56 H CA 1.300 57.296 56.048 -0.087 0.000 1.269 56 H CB 1.095 30.872 29.762 0.025 0.000 1.451 56 H HN -0.497 7.476 8.280 -0.151 0.217 0.508 57 M N 0.792 120.268 119.600 -0.208 0.000 2.267 57 M HA -0.319 4.082 4.480 -0.131 0.000 0.263 57 M C 1.334 177.520 176.300 -0.190 0.000 1.063 57 M CA 2.804 58.012 55.300 -0.154 0.000 1.090 57 M CB -0.574 32.012 32.600 -0.023 0.000 1.392 57 M HN 0.410 8.448 8.290 -0.117 0.182 0.422 58 K N -2.695 117.598 120.400 -0.179 0.000 2.519 58 K HA -0.140 4.117 4.320 -0.105 0.000 0.196 58 K C 1.573 178.061 176.600 -0.187 0.000 1.041 58 K CA 2.168 58.371 56.287 -0.141 0.000 0.954 58 K CB -0.906 31.532 32.500 -0.103 0.000 0.774 58 K HN -0.353 7.762 8.250 -0.163 0.037 0.480 59 I N -6.498 113.868 120.570 -0.341 0.000 3.226 59 I HA 0.029 4.059 4.170 -0.233 0.000 0.277 59 I C 0.442 176.319 176.117 -0.400 0.000 1.243 59 I CA 1.472 62.533 61.300 -0.399 0.000 1.459 59 I CB 0.555 38.222 38.000 -0.554 0.000 1.093 59 I HN -0.128 7.608 8.210 -0.447 0.206 0.453 60 H N -1.240 117.759 119.070 -0.119 0.000 2.615 60 H HA 0.274 4.815 4.556 -0.025 0.000 0.275 60 H C 0.838 176.125 175.328 -0.067 0.000 0.981 60 H CA 0.536 56.546 56.048 -0.063 0.000 1.252 60 H CB 1.779 31.512 29.762 -0.049 0.000 1.447 60 H HN -0.152 7.769 8.280 -0.319 0.167 0.498 61 T N 0.699 115.264 114.554 0.019 0.000 2.902 61 T HA -0.345 3.999 4.350 -0.010 0.000 0.317 61 T C 0.869 175.539 174.700 -0.050 0.000 1.064 61 T CA 1.963 64.050 62.100 -0.022 0.000 1.130 61 T CB 0.665 69.504 68.868 -0.048 0.000 1.073 61 T HN -0.319 7.913 8.240 -0.015 0.000 0.524 62 G N 2.503 111.262 108.800 -0.068 0.000 2.277 62 G HA2 -0.103 3.794 3.960 -0.104 0.000 0.272 62 G HA3 -0.103 3.785 3.960 -0.119 0.000 0.272 62 G C -1.996 172.834 174.900 -0.118 0.000 1.692 62 G CA -0.673 44.365 45.100 -0.103 0.000 0.926 62 G HN -0.127 8.127 8.290 -0.060 0.000 0.720 63 I N 0.975 121.464 120.570 -0.135 0.000 2.634 63 I HA -0.052 4.042 4.170 -0.126 0.000 0.284 63 I C -0.052 175.944 176.117 -0.202 0.000 1.124 63 I CA 0.113 61.323 61.300 -0.149 0.000 1.417 63 I CB 0.872 38.785 38.000 -0.145 0.000 1.396 63 I HN 0.195 8.325 8.210 -0.133 0.000 0.571 64 K N 6.531 126.811 120.400 -0.199 0.000 2.354 64 K HA 0.324 4.470 4.320 -0.290 0.000 0.257 64 K C -1.484 174.925 176.600 -0.318 0.000 1.062 64 K CA -2.297 53.842 56.287 -0.247 0.000 0.971 64 K CB -0.267 32.129 32.500 -0.173 0.000 1.305 64 K HN 0.199 8.351 8.250 -0.163 0.000 0.449 65 P HA -0.090 4.125 4.420 -0.342 0.000 0.221 65 P C -0.709 176.262 177.300 -0.548 0.000 1.150 65 P CA 0.993 63.753 63.100 -0.567 0.000 0.800 65 P CB 0.538 31.763 31.700 -0.791 0.000 0.787 66 Y N -1.576 118.474 120.300 -0.417 0.000 2.328 66 Y HA 0.164 4.199 4.550 -0.859 0.000 0.337 66 Y C -1.773 173.851 175.900 -0.460 0.000 1.008 66 Y CA -2.451 55.108 58.100 -0.901 0.000 1.129 66 Y CB 0.822 38.171 38.460 -1.853 0.000 1.185 66 Y HN -0.742 7.002 8.280 -0.840 0.032 0.476 67 E N 3.135 123.313 120.200 -0.037 0.000 2.314 67 E HA 0.618 5.331 4.350 0.301 -0.182 0.272 67 E C -1.369 175.514 176.600 0.470 0.000 0.884 67 E CA -2.394 54.151 56.400 0.242 0.000 0.753 67 E CB 3.083 32.835 29.700 0.086 0.000 1.213 67 E HN -0.025 8.283 8.360 -0.087 0.000 0.432 68 C N 4.334 123.904 119.300 0.450 0.000 2.779 68 C HA -0.021 4.646 4.460 0.345 0.000 0.334 68 C C 0.491 175.598 174.990 0.195 0.000 1.406 68 C CA 0.612 59.837 59.018 0.344 0.000 2.281 68 C CB 1.444 29.406 27.740 0.370 0.000 2.437 68 C HN 0.630 8.996 8.230 0.418 0.115 0.748 69 N N 0.928 119.692 118.700 0.107 0.000 2.516 69 N HA 0.072 4.843 4.740 0.051 0.000 0.197 69 N C 0.343 175.848 175.510 -0.008 0.000 1.064 69 N CA 2.027 55.093 53.050 0.027 0.000 0.866 69 N CB 0.709 39.171 38.487 -0.040 0.000 1.255 69 N HN 0.453 8.889 8.380 0.094 0.000 0.447 70 I N 0.748 121.312 120.570 -0.010 0.000 2.260 70 I HA -0.124 4.032 4.170 -0.023 0.000 0.237 70 I C 1.347 177.523 176.117 0.099 0.000 1.075 70 I CA 2.206 63.516 61.300 0.017 0.000 1.376 70 I CB 0.242 38.265 38.000 0.038 0.000 1.107 70 I HN 0.103 8.318 8.210 0.009 0.000 0.420 71 C N -2.035 117.350 119.300 0.142 0.000 2.618 71 C HA 0.247 4.779 4.460 0.119 0.000 0.264 71 C C 0.306 175.366 174.990 0.117 0.000 1.334 71 C CA -1.684 57.420 59.018 0.144 0.000 1.731 71 C CB 1.168 29.027 27.740 0.198 0.000 1.852 71 C HN 0.015 8.349 8.230 0.172 0.000 0.566 72 A N -0.805 122.089 122.820 0.124 0.000 2.826 72 A HA -0.407 4.131 4.320 0.117 -0.148 0.274 72 A C -1.073 176.556 177.584 0.074 0.000 1.443 72 A CA 0.914 53.010 52.037 0.098 0.000 0.833 72 A CB -2.063 16.973 19.000 0.059 0.000 1.023 72 A HN -0.018 8.154 8.150 0.136 0.059 0.600 73 K N -2.453 118.010 120.400 0.103 0.000 2.276 73 K HA -0.187 4.063 4.320 -0.117 0.000 0.259 73 K C -0.571 175.944 176.600 -0.141 0.000 1.001 73 K CA 0.510 56.758 56.287 -0.065 0.000 0.927 73 K CB 0.874 33.318 32.500 -0.094 0.000 0.969 73 K HN -0.752 7.584 8.250 0.191 0.029 0.490 74 R N -0.804 119.435 120.500 -0.435 0.000 2.514 74 R HA 0.438 4.851 4.340 -0.100 -0.133 0.301 74 R C -0.431 175.475 176.300 -0.658 0.000 0.962 74 R CA -0.638 55.260 56.100 -0.337 0.000 0.882 74 R CB 1.607 31.773 30.300 -0.223 0.000 1.143 74 R HN 0.065 8.030 8.270 -0.510 0.000 0.452 75 F N 2.146 122.122 119.950 0.045 0.000 2.574 75 F HA 0.357 4.955 4.527 0.118 0.000 0.313 75 F C -0.054 175.788 175.800 0.069 0.000 1.130 75 F CA -0.803 57.273 58.000 0.127 0.000 0.936 75 F CB 3.274 42.441 39.000 0.278 0.000 1.219 75 F HN 0.520 8.896 8.300 0.126 0.000 0.445 76 M N 0.752 120.463 119.600 0.184 0.000 2.287 76 M HA 0.056 4.421 4.480 -0.191 0.000 0.266 76 M C -0.644 175.654 176.300 -0.003 0.000 1.079 76 M CA 2.241 57.484 55.300 -0.094 0.000 1.146 76 M CB 0.381 32.797 32.600 -0.306 0.000 1.374 76 M HN 0.106 8.546 8.290 0.249 0.000 0.435 77 W N -1.060 120.415 121.300 0.292 0.000 2.237 77 W HA -0.022 4.798 4.660 0.267 0.000 0.335 77 W C 1.421 178.174 176.519 0.389 0.000 1.230 77 W CA -0.937 56.586 57.345 0.296 0.000 1.253 77 W CB 0.387 29.974 29.460 0.211 0.000 1.129 77 W HN -0.570 7.920 8.180 0.518 0.000 0.590 78 R N 2.062 122.878 120.500 0.526 0.000 2.055 78 R HA -0.341 4.066 4.340 0.112 0.000 0.221 78 R C 0.943 177.454 176.300 0.352 0.000 1.154 78 R CA 3.574 59.853 56.100 0.298 0.000 0.975 78 R CB -0.228 30.164 30.300 0.153 0.000 0.869 78 R HN 0.217 8.807 8.270 0.533 0.000 0.437 79 D N -0.959 119.600 120.400 0.264 0.000 2.133 79 D HA -0.295 4.414 4.640 0.115 0.000 0.192 79 D C 2.288 178.652 176.300 0.107 0.000 1.001 79 D CA 4.023 58.113 54.000 0.150 0.000 0.844 79 D CB -0.958 39.898 40.800 0.094 0.000 0.944 79 D HN 0.418 8.957 8.370 0.282 0.000 0.447 80 S N -0.741 115.041 115.700 0.136 0.000 2.383 80 S HA -0.195 4.256 4.470 -0.032 0.000 0.227 80 S C 1.713 176.223 174.600 -0.149 0.000 1.026 80 S CA 2.760 60.973 58.200 0.021 0.000 0.981 80 S CB -0.250 63.011 63.200 0.101 0.000 0.818 80 S HN -0.016 8.435 8.310 0.236 0.001 0.472 81 F N 4.568 124.421 119.950 -0.161 0.000 2.046 81 F HA -0.415 3.636 4.527 -0.793 0.000 0.297 81 F C 1.097 176.701 175.800 -0.327 0.000 1.123 81 F CA 3.195 60.988 58.000 -0.345 0.000 1.199 81 F CB -0.381 38.554 39.000 -0.108 0.000 0.972 81 F HN -0.814 7.598 8.300 0.323 0.081 0.474 82 H N -1.414 117.309 119.070 -0.577 0.000 2.357 82 H HA -0.265 3.704 4.556 -0.978 0.000 0.301 82 H C 2.393 177.505 175.328 -0.359 0.000 1.082 82 H CA 4.630 60.309 56.048 -0.615 0.000 1.342 82 H CB -0.115 29.455 29.762 -0.319 0.000 1.389 82 H HN 0.161 8.414 8.280 -0.044 0.000 0.511 83 R N -0.464 119.972 120.500 -0.107 0.000 2.117 83 R HA -0.449 3.844 4.340 -0.079 0.000 0.243 83 R C 1.964 178.185 176.300 -0.131 0.000 1.143 83 R CA 3.485 59.528 56.100 -0.096 0.000 0.968 83 R CB -0.131 30.133 30.300 -0.061 0.000 0.863 83 R HN 0.098 8.234 8.270 -0.051 0.103 0.444 84 H N -0.627 118.251 119.070 -0.319 0.000 2.294 84 H HA -0.089 4.352 4.556 -0.192 0.000 0.306 84 H C 2.284 177.457 175.328 -0.258 0.000 1.065 84 H CA 3.307 59.173 56.048 -0.304 0.000 1.343 84 H CB 0.493 29.950 29.762 -0.508 0.000 1.396 84 H HN -0.241 7.897 8.280 -0.215 0.013 0.506 85 V N 1.371 121.181 119.914 -0.174 0.000 2.317 85 V HA -0.525 3.547 4.120 -0.079 0.000 0.251 85 V C 2.255 178.207 176.094 -0.236 0.000 1.065 85 V CA 4.506 66.686 62.300 -0.199 0.000 1.049 85 V CB -0.438 31.154 31.823 -0.385 0.000 0.651 85 V HN 0.037 8.096 8.190 -0.217 0.000 0.450 86 T N -0.153 114.269 114.554 -0.220 0.000 2.653 86 T HA -0.444 3.831 4.350 -0.126 0.000 0.268 86 T C 2.272 176.887 174.700 -0.142 0.000 1.035 86 T CA 4.801 66.811 62.100 -0.150 0.000 1.154 86 T CB -0.656 68.141 68.868 -0.118 0.000 0.862 86 T HN 0.465 8.443 8.240 -0.244 0.116 0.441 87 S N 1.937 117.526 115.700 -0.185 0.000 2.371 87 S HA -0.088 4.317 4.470 -0.108 0.000 0.221 87 S C 1.697 176.192 174.600 -0.175 0.000 1.036 87 S CA 3.205 61.308 58.200 -0.161 0.000 0.965 87 S CB -0.656 62.445 63.200 -0.164 0.000 0.845 87 S HN -0.391 7.695 8.310 -0.225 0.089 0.475 88 C N 2.376 121.489 119.300 -0.311 0.000 2.396 88 C HA -0.333 4.004 4.460 -0.204 0.000 0.279 88 C C 2.280 177.226 174.990 -0.074 0.000 1.229 88 C CA 3.951 62.822 59.018 -0.245 0.000 1.801 88 C CB -1.841 25.692 27.740 -0.345 0.000 2.050 88 C HN 0.495 8.444 8.230 -0.469 0.000 0.491 89 T N 0.461 114.967 114.554 -0.080 0.000 2.939 89 T HA -0.169 4.189 4.350 0.014 0.000 0.254 89 T C 1.405 176.134 174.700 0.048 0.000 1.041 89 T CA 3.727 65.817 62.100 -0.017 0.000 1.142 89 T CB -0.396 68.430 68.868 -0.071 0.000 0.874 89 T HN -0.225 7.903 8.240 -0.128 0.035 0.452 90 K N 1.828 122.225 120.400 -0.005 0.000 2.090 90 K HA -0.446 3.879 4.320 0.009 0.000 0.218 90 K C 2.550 179.168 176.600 0.031 0.000 1.055 90 K CA 3.488 59.778 56.287 0.004 0.000 0.941 90 K CB -0.701 31.784 32.500 -0.026 0.000 0.722 90 K HN -0.701 7.450 8.250 -0.046 0.072 0.458 91 S N -1.268 114.450 115.700 0.031 0.000 2.355 91 S HA -0.252 4.226 4.470 0.013 0.000 0.222 91 S C 1.692 176.331 174.600 0.065 0.000 1.031 91 S CA 2.846 61.065 58.200 0.033 0.000 0.993 91 S CB 0.108 63.320 63.200 0.021 0.000 0.859 91 S HN -0.648 7.670 8.310 0.012 -0.001 0.453 92 Y N 2.558 122.846 120.300 -0.020 0.000 2.151 92 Y HA -0.489 4.059 4.550 -0.004 0.000 0.284 92 Y C 1.525 177.420 175.900 -0.008 0.000 1.166 92 Y CA 3.013 61.107 58.100 -0.009 0.000 1.163 92 Y CB -0.101 38.356 38.460 -0.005 0.000 0.974 92 Y HN -0.822 7.514 8.280 0.201 0.065 0.511 93 E N -1.430 118.924 120.200 0.255 0.000 2.058 93 E HA -0.516 3.977 4.350 0.238 0.000 0.194 93 E C 2.185 178.797 176.600 0.020 0.000 0.997 93 E CA 3.204 59.697 56.400 0.155 0.000 0.801 93 E CB -0.474 29.293 29.700 0.110 0.000 0.746 93 E HN 0.358 8.860 8.360 0.251 0.008 0.450 94 A N -1.674 121.147 122.820 0.001 0.000 1.948 94 A HA -0.201 4.110 4.320 -0.015 0.000 0.220 94 A C 1.440 178.987 177.584 -0.063 0.000 1.177 94 A CA 2.605 54.627 52.037 -0.025 0.000 0.636 94 A CB -0.923 18.064 19.000 -0.021 0.000 0.815 94 A HN -0.494 7.592 8.150 0.023 0.078 0.449 95 A N -2.270 120.478 122.820 -0.120 0.000 1.970 95 A HA -0.112 4.140 4.320 -0.113 0.000 0.216 95 A C 1.357 178.825 177.584 -0.193 0.000 1.170 95 A CA 1.583 53.519 52.037 -0.168 0.000 0.645 95 A CB -0.261 18.600 19.000 -0.232 0.000 0.816 95 A HN -0.523 7.447 8.150 -0.128 0.104 0.447 96 K N -0.197 120.060 120.400 -0.238 0.000 2.127 96 K HA -0.348 3.833 4.320 -0.232 0.000 0.212 96 K C 0.776 177.333 176.600 -0.072 0.000 1.050 96 K CA 1.834 58.028 56.287 -0.155 0.000 0.929 96 K CB 0.092 32.587 32.500 -0.007 0.000 0.715 96 K HN -0.173 7.827 8.250 -0.260 0.094 0.457 97 A N -3.411 119.378 122.820 -0.051 0.000 2.681 97 A HA -0.362 3.944 4.320 -0.022 0.000 0.304 97 A C 1.306 178.880 177.584 -0.016 0.000 1.516 97 A CA 0.887 52.906 52.037 -0.031 0.000 0.837 97 A CB -1.677 17.299 19.000 -0.039 0.000 0.998 97 A HN -0.448 7.661 8.150 -0.053 0.009 0.466 98 E N -1.024 119.175 120.200 -0.003 0.000 2.108 98 E HA -0.379 3.977 4.350 0.009 0.000 0.203 98 E C 0.616 177.218 176.600 0.004 0.000 1.022 98 E CA 2.226 58.632 56.400 0.008 0.000 0.823 98 E CB 0.000 29.713 29.700 0.022 0.000 0.744 98 E HN 0.600 8.943 8.360 0.001 0.018 0.456 99 Q N -6.482 113.319 119.800 0.002 0.000 2.215 99 Q HA 0.114 4.455 4.340 0.000 0.000 0.337 99 Q C -1.725 174.273 176.000 -0.003 0.000 0.887 99 Q CA -0.553 55.251 55.803 0.001 0.000 1.134 99 Q CB -0.112 28.628 28.738 0.003 0.000 1.303 99 Q HN -0.312 7.956 8.270 0.002 0.003 0.421 100 N N 2.353 121.049 118.700 -0.007 0.000 2.706 100 N HA 0.146 4.882 4.740 -0.007 0.000 0.240 100 N C -0.992 174.511 175.510 -0.011 0.000 1.039 100 N CA 0.196 53.241 53.050 -0.009 0.000 0.888 100 N CB 0.986 39.465 38.487 -0.013 0.000 1.128 100 N HN -0.373 7.891 8.380 -0.009 0.111 0.512 101 T N 4.853 119.402 114.554 -0.009 0.000 2.870 101 T HA 0.053 4.397 4.350 -0.010 0.000 0.300 101 T C 0.233 174.927 174.700 -0.010 0.000 0.989 101 T CA 0.364 62.458 62.100 -0.009 0.000 1.139 101 T CB 0.819 69.683 68.868 -0.006 0.000 0.920 101 T HN 0.231 8.467 8.240 -0.007 0.000 0.537 102 T N 10.124 124.672 114.554 -0.011 0.000 2.987 102 T HA 0.016 4.359 4.350 -0.012 0.000 0.288 102 T C -0.711 173.983 174.700 -0.009 0.000 0.981 102 T CA 0.392 62.485 62.100 -0.012 0.000 1.031 102 T CB 0.159 69.018 68.868 -0.014 0.000 0.976 102 T HN 0.176 8.409 8.240 -0.012 0.000 0.612 103 E N 8.167 128.362 120.200 -0.008 0.000 2.289 103 E HA 0.052 4.398 4.350 -0.006 0.000 0.278 103 E C -0.050 176.546 176.600 -0.007 0.000 1.032 103 E CA -0.645 55.751 56.400 -0.007 0.000 0.854 103 E CB 0.863 30.559 29.700 -0.006 0.000 1.046 103 E HN -0.165 8.190 8.360 -0.008 0.000 0.409 104 A N 4.477 127.293 122.820 -0.006 0.000 2.609 104 A HA -0.149 4.167 4.320 -0.006 0.000 0.235 104 A C 0.077 177.657 177.584 -0.006 0.000 1.092 104 A CA 0.668 52.701 52.037 -0.006 0.000 0.780 104 A CB 0.318 19.315 19.000 -0.005 0.000 1.031 104 A HN 0.148 8.295 8.150 -0.006 0.000 0.515 105 S N -0.444 115.252 115.700 -0.006 0.000 2.687 105 S HA -0.004 4.462 4.470 -0.006 0.000 0.283 105 S C 0.172 174.769 174.600 -0.005 0.000 1.170 105 S CA -0.809 57.388 58.200 -0.006 0.000 1.008 105 S CB 0.884 64.080 63.200 -0.006 0.000 1.026 105 S HN 0.079 8.385 8.310 -0.006 0.000 0.541 106 G N 2.324 111.122 108.800 -0.005 0.000 2.355 106 G HA2 0.130 4.087 3.960 -0.004 0.000 0.276 106 G HA3 0.130 4.087 3.960 -0.004 0.000 0.276 106 G C -1.436 173.462 174.900 -0.004 0.000 1.198 106 G CA -1.219 43.878 45.100 -0.004 0.000 0.876 106 G HN 0.186 8.473 8.290 -0.005 0.000 0.478 107 P HA 0.107 4.525 4.420 -0.004 0.000 0.275 107 P C -1.010 176.288 177.300 -0.003 0.000 1.270 107 P CA -0.729 62.369 63.100 -0.004 0.000 0.791 107 P CB 0.994 32.692 31.700 -0.003 0.000 1.089 108 S N -0.018 115.680 115.700 -0.003 0.000 2.647 108 S HA 0.185 4.653 4.470 -0.003 0.000 0.300 108 S C 0.253 174.851 174.600 -0.003 0.000 1.129 108 S CA 0.006 58.204 58.200 -0.003 0.000 1.029 108 S CB 1.305 64.504 63.200 -0.003 0.000 1.007 108 S HN 0.090 8.398 8.310 -0.003 0.000 0.484 109 S N 4.209 119.907 115.700 -0.003 0.000 2.603 109 S HA 0.071 4.539 4.470 -0.002 0.000 0.220 109 S C 0.641 175.240 174.600 -0.002 0.000 0.967 109 S CA -0.076 58.122 58.200 -0.002 0.000 0.920 109 S CB 0.383 63.581 63.200 -0.002 0.000 0.773 109 S HN 0.385 8.693 8.310 -0.003 0.000 0.529 110 G N 0.000 108.798 108.800 -0.003 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 110 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 110 G HN 0.000 8.203 8.290 -0.003 0.085 0.925