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 1wg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNSP DTANDGFVRL RGLPFGCSKE EIVQFFSGLE IVPNGMTLPV DATA SEQUENCE DFQGRSTGEA FVQFASQEIA EKALKKHKER IGHRYIEIFK SSRAEVRTSG DATA SEQUENCE PSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 0.173 115.871 115.700 -0.003 0.000 3.030 2 S HA -0.042 4.427 4.470 -0.002 0.000 0.855 2 S C -1.682 172.916 174.600 -0.003 0.000 0.973 2 S CA 0.217 58.416 58.200 -0.003 0.000 1.342 2 S CB 0.367 63.565 63.200 -0.004 0.000 0.961 2 S HN -0.064 8.245 8.310 -0.003 0.000 0.275 3 S N 1.892 117.591 115.700 -0.002 0.000 2.626 3 S HA 0.286 4.755 4.470 -0.001 0.000 0.275 3 S C -1.190 173.411 174.600 0.000 0.000 1.175 3 S CA 0.554 58.753 58.200 -0.001 0.000 0.982 3 S CB 0.935 64.134 63.200 -0.001 0.000 1.093 3 S HN 0.186 8.495 8.310 -0.001 0.000 0.472 4 G N 4.695 113.496 108.800 0.001 0.000 2.340 4 G HA2 0.325 4.286 3.960 0.002 0.000 0.298 4 G HA3 0.325 4.286 3.960 0.001 0.000 0.298 4 G C -1.771 173.131 174.900 0.003 0.000 1.498 4 G CA -0.215 44.886 45.100 0.002 0.000 0.847 4 G HN 0.350 8.641 8.290 0.002 0.000 0.594 5 S N -0.867 114.835 115.700 0.004 0.000 3.448 5 S HA 0.062 4.535 4.470 0.005 0.000 0.254 5 S C -0.471 174.131 174.600 0.004 0.000 1.102 5 S CA 0.355 58.558 58.200 0.005 0.000 0.797 5 S CB 0.932 64.137 63.200 0.007 0.000 0.891 5 S HN 0.111 8.423 8.310 0.003 0.000 0.474 6 S N 0.715 116.417 115.700 0.003 0.000 3.098 6 S HA -0.114 4.358 4.470 0.002 0.000 0.805 6 S C -1.107 173.495 174.600 0.003 0.000 0.883 6 S CA 0.483 58.685 58.200 0.002 0.000 1.384 6 S CB 0.404 63.605 63.200 0.002 0.000 1.040 6 S HN -0.278 8.034 8.310 0.003 0.000 0.525 7 G N 2.444 111.246 108.800 0.003 0.000 2.970 7 G HA2 -0.284 3.678 3.960 0.003 0.000 0.249 7 G HA3 -0.284 3.678 3.960 0.004 0.000 0.249 7 G C -0.859 174.044 174.900 0.005 0.000 1.113 7 G CA -0.627 44.475 45.100 0.004 0.000 1.119 7 G HN 0.077 8.369 8.290 0.003 0.000 0.552 8 N N -0.177 118.526 118.700 0.005 0.000 2.557 8 N HA 0.061 4.806 4.740 0.008 0.000 0.217 8 N C 0.160 175.673 175.510 0.005 0.000 1.062 8 N CA -0.096 52.958 53.050 0.006 0.000 0.863 8 N CB 0.509 39.000 38.487 0.006 0.000 1.390 8 N HN -0.046 8.336 8.380 0.004 0.000 0.445 9 S N -0.540 115.162 115.700 0.003 0.000 3.339 9 S HA -0.166 4.305 4.470 0.002 0.000 0.856 9 S C -2.581 172.020 174.600 0.002 0.000 1.139 9 S CA 0.148 58.350 58.200 0.003 0.000 1.044 9 S CB 0.374 63.577 63.200 0.004 0.000 0.721 9 S HN -0.186 8.126 8.310 0.003 0.000 0.267 10 P HA 0.048 4.467 4.420 -0.002 0.000 0.271 10 P C -0.989 176.312 177.300 0.001 0.000 1.226 10 P CA 0.372 63.472 63.100 -0.000 0.000 0.765 10 P CB 0.402 32.101 31.700 -0.002 0.000 0.835 11 D N 0.711 121.111 120.400 0.001 0.000 4.288 11 D HA -0.316 4.327 4.640 0.004 0.000 0.234 11 D C -1.364 174.940 176.300 0.007 0.000 1.054 11 D CA 1.629 55.631 54.000 0.004 0.000 1.227 11 D CB -0.114 40.687 40.800 0.002 0.000 0.788 11 D HN 0.262 8.631 8.370 -0.001 0.000 0.393 12 T N 3.100 117.661 114.554 0.011 0.000 4.045 12 T HA -0.045 4.313 4.350 0.013 0.000 0.399 12 T C -1.707 173.004 174.700 0.018 0.000 1.270 12 T CA -0.010 62.097 62.100 0.013 0.000 1.126 12 T CB 0.739 69.613 68.868 0.010 0.000 1.272 12 T HN -0.399 7.848 8.240 0.012 0.000 0.472 13 A N 5.009 127.842 122.820 0.022 0.000 6.861 13 A HA -0.269 4.069 4.320 0.030 0.000 0.278 13 A C -1.764 175.844 177.584 0.040 0.000 2.084 13 A CA 0.380 52.435 52.037 0.029 0.000 0.701 13 A CB -0.178 18.837 19.000 0.025 0.000 1.283 13 A HN 0.237 8.399 8.150 0.020 0.000 0.398 14 N N -1.926 116.806 118.700 0.054 0.000 2.407 14 N HA -0.261 4.534 4.740 0.093 0.000 0.284 14 N C -1.101 174.463 175.510 0.089 0.000 1.508 14 N CA 0.230 53.326 53.050 0.077 0.000 0.779 14 N CB 0.034 38.560 38.487 0.064 0.000 0.916 14 N HN 0.088 8.498 8.380 0.050 0.000 0.474 15 D N 0.273 120.751 120.400 0.129 0.000 2.317 15 D HA -0.169 4.525 4.640 0.090 0.000 0.211 15 D C 0.470 176.842 176.300 0.121 0.000 0.966 15 D CA 1.536 55.614 54.000 0.130 0.000 0.876 15 D CB 0.424 41.338 40.800 0.190 0.000 0.927 15 D HN 0.230 8.692 8.370 0.152 0.000 0.519 16 G N -2.619 106.277 108.800 0.159 0.000 2.226 16 G HA2 -0.326 3.723 3.960 0.149 0.000 0.176 16 G HA3 -0.326 3.723 3.960 0.149 0.000 0.176 16 G C -1.293 173.727 174.900 0.200 0.000 1.042 16 G CA -0.348 44.851 45.100 0.166 0.000 0.732 16 G HN 0.088 8.447 8.290 0.185 0.042 0.494 17 F N 1.187 121.225 119.950 0.147 0.000 2.371 17 F HA 0.845 5.663 4.527 0.116 -0.222 0.329 17 F C -0.324 175.600 175.800 0.208 0.000 1.107 17 F CA 0.067 58.156 58.000 0.148 0.000 1.137 17 F CB 2.825 41.891 39.000 0.110 0.000 1.214 17 F HN -0.680 7.851 8.300 0.384 0.000 0.536 18 V N -5.638 114.557 119.914 0.468 0.000 3.049 18 V HA 0.523 4.959 4.120 0.392 -0.081 0.309 18 V C -2.304 174.043 176.094 0.421 0.000 1.148 18 V CA -2.330 60.211 62.300 0.402 0.000 0.990 18 V CB 4.253 36.280 31.823 0.340 0.000 1.039 18 V HN 0.742 9.200 8.190 0.447 0.000 0.430 19 R N 2.744 123.436 120.500 0.319 0.000 2.494 19 R HA 0.819 5.260 4.340 -0.157 -0.194 0.305 19 R C -1.435 174.861 176.300 -0.007 0.000 0.959 19 R CA -2.154 53.995 56.100 0.081 0.000 0.864 19 R CB 3.523 33.952 30.300 0.216 0.000 1.159 19 R HN 0.376 8.732 8.270 0.328 0.111 0.446 20 L N 5.085 126.209 121.223 -0.165 0.000 2.331 20 L HA 0.921 5.392 4.340 -0.128 -0.208 0.275 20 L C -0.756 176.018 176.870 -0.160 0.000 1.022 20 L CA -1.583 53.167 54.840 -0.150 0.000 0.812 20 L CB 2.036 43.996 42.059 -0.165 0.000 1.257 20 L HN 0.829 8.753 8.230 -0.331 0.107 0.435 21 R N 0.175 120.595 120.500 -0.133 0.000 2.514 21 R HA 0.609 5.085 4.340 -0.082 -0.186 0.296 21 R C -0.316 175.926 176.300 -0.096 0.000 1.012 21 R CA -1.108 54.951 56.100 -0.069 0.000 0.897 21 R CB 3.558 33.904 30.300 0.076 0.000 1.184 21 R HN 0.623 8.694 8.270 -0.179 0.092 0.440 22 G N 4.884 113.623 108.800 -0.102 0.000 2.215 22 G HA2 -0.369 3.531 3.960 -0.099 0.000 0.198 22 G HA3 -0.369 3.542 3.960 -0.081 0.000 0.198 22 G C -0.955 173.847 174.900 -0.164 0.000 1.047 22 G CA -0.362 44.673 45.100 -0.109 0.000 0.747 22 G HN 0.649 8.781 8.290 -0.101 0.097 0.495 23 L N 0.429 121.538 121.223 -0.191 0.000 2.439 23 L HA 0.060 4.243 4.340 -0.262 0.000 0.269 23 L C -1.184 175.554 176.870 -0.220 0.000 1.179 23 L CA -1.358 53.349 54.840 -0.223 0.000 0.828 23 L CB -0.281 41.654 42.059 -0.206 0.000 1.106 23 L HN -0.814 7.200 8.230 -0.173 0.112 0.467 24 P HA 0.018 4.358 4.420 -0.133 0.000 0.273 24 P C -0.943 176.294 177.300 -0.105 0.000 1.250 24 P CA -0.960 62.052 63.100 -0.146 0.000 0.793 24 P CB 0.762 32.366 31.700 -0.160 0.000 1.011 25 F N -0.614 119.334 119.950 -0.002 0.000 2.578 25 F HA -0.374 4.149 4.527 -0.008 0.000 0.381 25 F C 1.592 177.383 175.800 -0.014 0.000 1.069 25 F CA 1.789 59.790 58.000 0.001 0.000 1.231 25 F CB -0.054 38.961 39.000 0.025 0.000 1.086 25 F HN -0.076 8.346 8.300 0.204 0.000 0.564 26 G N 4.269 113.190 108.800 0.202 0.000 2.160 26 G HA2 -0.434 3.581 3.960 0.092 0.000 0.251 26 G HA3 -0.434 3.588 3.960 0.103 0.000 0.251 26 G C 0.022 174.939 174.900 0.029 0.000 1.008 26 G CA -0.008 45.153 45.100 0.102 0.000 0.724 26 G HN 0.590 9.014 8.290 0.223 0.000 0.514 27 C N 0.253 119.546 119.300 -0.012 0.000 2.638 27 C HA -0.181 4.238 4.460 -0.069 0.000 0.410 27 C C -0.719 174.242 174.990 -0.048 0.000 1.404 27 C CA 0.757 59.736 59.018 -0.063 0.000 1.651 27 C CB -0.195 27.471 27.740 -0.122 0.000 2.495 27 C HN -0.290 7.900 8.230 -0.013 0.032 0.606 28 S N 7.259 122.934 115.700 -0.043 0.000 2.697 28 S HA 0.111 4.569 4.470 -0.021 0.000 0.289 28 S C -0.331 174.256 174.600 -0.022 0.000 1.149 28 S CA -1.072 57.114 58.200 -0.024 0.000 0.850 28 S CB 2.574 65.770 63.200 -0.007 0.000 1.151 28 S HN -0.327 7.953 8.310 -0.049 0.000 0.491 29 K N 2.636 123.033 120.400 -0.004 0.000 2.034 29 K HA -0.359 3.970 4.320 0.014 0.000 0.214 29 K C 2.165 178.772 176.600 0.011 0.000 1.051 29 K CA 4.050 60.343 56.287 0.009 0.000 0.931 29 K CB -0.072 32.436 32.500 0.013 0.000 0.715 29 K HN 0.531 8.781 8.250 0.000 0.000 0.446 30 E N -2.529 117.674 120.200 0.006 0.000 2.197 30 E HA -0.354 4.004 4.350 0.013 0.000 0.205 30 E C 2.658 179.261 176.600 0.005 0.000 1.029 30 E CA 3.212 59.617 56.400 0.007 0.000 0.828 30 E CB -0.602 29.099 29.700 0.002 0.000 0.737 30 E HN 0.349 8.711 8.360 0.004 0.000 0.464 31 E N -1.902 118.291 120.200 -0.011 0.000 2.140 31 E HA -0.110 4.232 4.350 -0.013 0.000 0.191 31 E C 2.448 179.042 176.600 -0.009 0.000 0.973 31 E CA 1.995 58.380 56.400 -0.026 0.000 0.829 31 E CB 0.578 30.237 29.700 -0.068 0.000 0.781 31 E HN -0.262 7.952 8.360 -0.018 0.135 0.466 32 I N 0.921 121.483 120.570 -0.013 0.000 2.110 32 I HA -0.513 3.629 4.170 -0.047 0.000 0.236 32 I C 1.657 177.859 176.117 0.141 0.000 1.068 32 I CA 4.439 65.754 61.300 0.026 0.000 1.333 32 I CB -0.086 37.938 38.000 0.040 0.000 1.054 32 I HN -0.069 8.034 8.210 -0.021 0.094 0.402 33 V N -1.696 118.293 119.914 0.126 0.000 2.280 33 V HA -0.606 3.624 4.120 0.184 0.000 0.258 33 V C 1.541 177.718 176.094 0.137 0.000 1.081 33 V CA 4.395 66.778 62.300 0.138 0.000 1.070 33 V CB -0.449 31.417 31.823 0.073 0.000 0.666 33 V HN 0.072 8.213 8.190 0.083 0.100 0.450 34 Q N -2.730 117.124 119.800 0.089 0.000 2.083 34 Q HA -0.258 4.116 4.340 0.056 0.000 0.198 34 Q C 2.728 178.756 176.000 0.046 0.000 0.969 34 Q CA 2.720 58.560 55.803 0.061 0.000 0.838 34 Q CB 0.199 28.959 28.738 0.037 0.000 0.900 34 Q HN -0.344 7.963 8.270 0.072 0.007 0.436 35 F N 1.188 121.060 119.950 -0.129 0.000 2.287 35 F HA -0.277 4.135 4.527 -0.191 0.000 0.301 35 F C -0.235 175.394 175.800 -0.285 0.000 1.069 35 F CA 2.481 60.321 58.000 -0.266 0.000 1.372 35 F CB -0.000 38.735 39.000 -0.441 0.000 1.056 35 F HN -0.867 7.431 8.300 0.142 0.087 0.523 36 F N -3.364 116.527 119.950 -0.100 0.000 2.837 36 F HA 0.178 4.492 4.527 -0.356 0.000 0.298 36 F C -0.828 174.937 175.800 -0.057 0.000 1.161 36 F CA -2.306 55.618 58.000 -0.126 0.000 1.353 36 F CB -1.017 38.060 39.000 0.128 0.000 0.951 36 F HN -0.569 7.635 8.300 0.103 0.159 0.508 37 S N 1.950 117.678 115.700 0.046 0.000 2.554 37 S HA -0.357 4.149 4.470 0.060 0.000 0.290 37 S C 1.391 176.013 174.600 0.037 0.000 1.309 37 S CA 3.008 61.230 58.200 0.037 0.000 1.047 37 S CB 0.793 63.988 63.200 -0.008 0.000 0.828 37 S HN -0.101 8.029 8.310 -0.049 0.150 0.509 38 G N 4.938 113.759 108.800 0.035 0.000 2.320 38 G HA2 -0.324 3.643 3.960 0.012 0.000 0.242 38 G HA3 -0.324 3.638 3.960 0.003 0.000 0.242 38 G C -1.003 173.912 174.900 0.026 0.000 1.033 38 G CA 0.615 45.725 45.100 0.018 0.000 0.620 38 G HN 0.250 8.562 8.290 0.037 0.000 0.517 39 L N 0.738 122.001 121.223 0.066 0.000 2.379 39 L HA 0.150 4.494 4.340 0.007 0.000 0.269 39 L C -0.793 176.148 176.870 0.119 0.000 1.084 39 L CA -0.848 54.038 54.840 0.076 0.000 0.802 39 L CB 0.907 43.039 42.059 0.122 0.000 1.175 39 L HN -0.412 7.757 8.230 0.101 0.122 0.448 40 E N 1.558 121.826 120.200 0.113 0.000 2.133 40 E HA 0.210 4.606 4.350 0.076 0.000 0.274 40 E C -1.501 175.175 176.600 0.127 0.000 0.930 40 E CA -1.122 55.334 56.400 0.094 0.000 0.770 40 E CB 1.550 31.279 29.700 0.049 0.000 1.104 40 E HN 0.091 8.501 8.360 0.084 0.000 0.403 41 I N 4.293 124.886 120.570 0.039 0.000 2.693 41 I HA 0.152 4.275 4.170 -0.078 0.000 0.303 41 I C -0.141 175.935 176.117 -0.069 0.000 1.025 41 I CA -1.461 59.791 61.300 -0.079 0.000 1.086 41 I CB 2.720 40.589 38.000 -0.220 0.000 1.268 41 I HN 0.236 8.467 8.210 0.035 0.000 0.440 42 V N 1.430 121.282 119.914 -0.103 0.000 2.924 42 V HA 0.327 4.424 4.120 -0.039 0.000 0.305 42 V C -1.312 174.744 176.094 -0.063 0.000 1.073 42 V CA -3.488 58.771 62.300 -0.069 0.000 1.098 42 V CB -0.683 31.097 31.823 -0.071 0.000 1.000 42 V HN 0.038 8.133 8.190 -0.158 0.000 0.484 43 P HA 0.023 4.430 4.420 -0.020 0.000 0.271 43 P C -0.356 176.933 177.300 -0.018 0.000 1.226 43 P CA 0.677 63.765 63.100 -0.021 0.000 0.765 43 P CB -0.027 31.667 31.700 -0.009 0.000 0.835 44 N N 1.110 119.802 118.700 -0.013 0.000 2.741 44 N HA -0.271 4.472 4.740 0.005 0.000 0.250 44 N C -0.481 175.029 175.510 0.001 0.000 1.115 44 N CA 0.488 53.538 53.050 0.001 0.000 0.724 44 N CB -0.818 37.675 38.487 0.010 0.000 1.090 44 N HN 0.357 8.729 8.380 -0.014 0.000 0.558 45 G N -3.459 105.317 108.800 -0.040 0.000 3.702 45 G HA2 0.116 4.069 3.960 -0.011 0.000 0.288 45 G HA3 0.116 3.981 3.960 -0.158 0.000 0.288 45 G C -2.467 172.374 174.900 -0.097 0.000 1.193 45 G CA -0.285 44.767 45.100 -0.081 0.000 0.952 45 G HN -0.228 7.999 8.290 -0.056 0.030 0.544 46 M N -0.585 119.015 119.600 0.001 0.000 2.457 46 M HA 0.831 5.570 4.480 0.053 -0.227 0.300 46 M C -0.931 175.445 176.300 0.126 0.000 1.141 46 M CA -0.549 54.781 55.300 0.049 0.000 0.901 46 M CB 4.836 37.444 32.600 0.013 0.000 1.687 46 M HN -0.549 7.662 8.290 0.017 0.089 0.449 47 T N 4.306 118.986 114.554 0.209 0.000 2.848 47 T HA 0.325 4.766 4.350 0.150 0.000 0.285 47 T C -1.910 172.902 174.700 0.187 0.000 0.995 47 T CA -0.465 61.766 62.100 0.220 0.000 0.970 47 T CB 2.331 71.385 68.868 0.311 0.000 0.976 47 T HN 0.843 9.125 8.240 0.254 0.111 0.441 48 L N 6.233 127.526 121.223 0.117 0.000 2.454 48 L HA 0.501 4.875 4.340 0.057 0.000 0.258 48 L C -1.607 175.302 176.870 0.066 0.000 1.025 48 L CA -2.534 52.347 54.840 0.068 0.000 0.901 48 L CB 1.969 44.045 42.059 0.028 0.000 1.210 48 L HN 0.369 8.661 8.230 0.103 0.000 0.457 49 P HA 0.160 4.621 4.420 0.069 0.000 0.274 49 P C -1.644 175.682 177.300 0.043 0.000 1.260 49 P CA -0.514 62.631 63.100 0.076 0.000 0.793 49 P CB 0.570 32.338 31.700 0.113 0.000 1.048 50 V N -8.759 111.179 119.914 0.040 0.000 3.181 50 V HA 0.264 4.486 4.120 0.028 -0.086 0.307 50 V C -1.337 174.784 176.094 0.044 0.000 1.310 50 V CA -2.085 60.234 62.300 0.032 0.000 1.067 50 V CB 3.502 35.338 31.823 0.022 0.000 1.081 50 V HN -0.154 8.062 8.190 0.044 0.000 0.453 51 D N -0.980 119.453 120.400 0.055 0.000 2.425 51 D HA 0.045 4.743 4.640 0.096 0.000 0.274 51 D C 1.331 177.699 176.300 0.113 0.000 1.242 51 D CA -0.593 53.463 54.000 0.093 0.000 1.060 51 D CB 1.991 42.852 40.800 0.102 0.000 1.112 51 D HN -0.285 8.078 8.370 0.049 0.036 0.561 52 F N -0.796 119.166 119.950 0.021 0.000 2.365 52 F HA -0.172 4.366 4.527 0.018 0.000 0.300 52 F C 0.284 176.095 175.800 0.019 0.000 1.090 52 F CA 2.462 60.473 58.000 0.019 0.000 1.408 52 F CB 0.560 39.570 39.000 0.016 0.000 1.060 52 F HN 0.141 8.615 8.300 0.289 0.000 0.534 53 Q N -0.789 119.100 119.800 0.148 0.000 2.378 53 Q HA 0.039 4.393 4.340 0.024 0.000 0.216 53 Q C 0.389 176.395 176.000 0.010 0.000 0.892 53 Q CA 0.076 55.924 55.803 0.075 0.000 0.931 53 Q CB 0.344 29.162 28.738 0.133 0.000 1.086 53 Q HN -0.328 8.018 8.270 0.192 0.040 0.528 54 G N -1.855 106.955 108.800 0.016 0.000 2.148 54 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.157 54 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.157 54 G C -1.433 173.489 174.900 0.035 0.000 1.012 54 G CA -0.165 44.940 45.100 0.009 0.000 0.677 54 G HN -0.287 7.907 8.290 0.040 0.120 0.506 55 R N 0.217 120.750 120.500 0.055 0.000 2.234 55 R HA 0.067 4.452 4.340 0.076 0.000 0.324 55 R C -0.079 176.247 176.300 0.043 0.000 1.054 55 R CA -1.205 54.935 56.100 0.067 0.000 0.912 55 R CB 0.418 30.770 30.300 0.087 0.000 1.030 55 R HN -0.082 8.226 8.270 0.063 0.000 0.455 56 S N 4.999 120.717 115.700 0.031 0.000 2.599 56 S HA -0.255 4.371 4.470 0.002 -0.155 0.303 56 S C 0.983 175.566 174.600 -0.029 0.000 1.267 56 S CA 1.029 59.225 58.200 -0.006 0.000 1.055 56 S CB 0.270 63.452 63.200 -0.030 0.000 0.790 56 S HN 0.485 8.826 8.310 0.051 0.000 0.500 57 T N 1.770 116.309 114.554 -0.025 0.000 3.244 57 T HA 0.126 4.462 4.350 -0.024 0.000 0.254 57 T C 0.786 175.449 174.700 -0.061 0.000 1.024 57 T CA -1.050 61.034 62.100 -0.027 0.000 0.920 57 T CB 0.232 69.104 68.868 0.007 0.000 1.042 57 T HN -0.024 8.206 8.240 -0.016 0.000 0.572 58 G N -0.336 108.404 108.800 -0.101 0.000 2.233 58 G HA2 -0.406 3.458 3.960 -0.159 0.000 0.270 58 G HA3 -0.406 3.475 3.960 -0.131 0.000 0.270 58 G C -1.713 173.113 174.900 -0.123 0.000 1.011 58 G CA 0.710 45.732 45.100 -0.130 0.000 0.762 58 G HN 0.582 8.712 8.290 -0.104 0.098 0.511 59 E N -0.902 119.227 120.200 -0.118 0.000 2.288 59 E HA 0.932 5.415 4.350 -0.200 -0.253 0.268 59 E C -2.164 174.303 176.600 -0.222 0.000 0.885 59 E CA -1.907 54.386 56.400 -0.180 0.000 0.767 59 E CB 4.437 34.051 29.700 -0.145 0.000 1.220 59 E HN -0.821 7.436 8.360 -0.092 0.048 0.427 60 A N 0.216 122.802 122.820 -0.389 0.000 2.612 60 A HA 0.768 5.138 4.320 -0.159 -0.145 0.293 60 A C -2.510 174.771 177.584 -0.505 0.000 1.075 60 A CA -0.816 51.042 52.037 -0.298 0.000 0.680 60 A CB 3.752 22.676 19.000 -0.127 0.000 1.279 60 A HN 0.064 7.922 8.150 -0.487 0.000 0.411 61 F N -1.401 118.634 119.950 0.141 0.000 2.539 61 F HA 0.893 5.810 4.527 0.251 -0.241 0.328 61 F C -0.646 175.273 175.800 0.199 0.000 1.148 61 F CA -1.294 56.857 58.000 0.252 0.000 0.940 61 F CB 3.368 42.563 39.000 0.325 0.000 1.194 61 F HN 0.594 8.913 8.300 0.213 0.109 0.438 62 V N 2.752 122.776 119.914 0.183 0.000 2.630 62 V HA 0.389 4.531 4.120 -0.181 -0.130 0.305 62 V C -1.686 173.971 176.094 -0.729 0.000 1.046 62 V CA -1.449 60.714 62.300 -0.229 0.000 0.934 62 V CB 3.034 34.675 31.823 -0.303 0.000 1.003 62 V HN 0.498 8.833 8.190 0.243 0.000 0.451 63 Q N 4.333 123.561 119.800 -0.954 0.000 2.381 63 Q HA 0.334 4.021 4.340 -1.284 -0.117 0.263 63 Q C -1.280 174.343 176.000 -0.628 0.000 1.030 63 Q CA -1.812 53.319 55.803 -1.121 0.000 0.772 63 Q CB 2.178 30.195 28.738 -1.202 0.000 1.232 63 Q HN 0.389 8.256 8.270 -0.671 0.000 0.476 64 F N 4.381 124.125 119.950 -0.344 0.000 2.410 64 F HA -0.099 4.290 4.527 -0.229 0.000 0.334 64 F C 0.773 176.478 175.800 -0.158 0.000 1.134 64 F CA 1.127 58.988 58.000 -0.233 0.000 1.227 64 F CB 1.032 39.899 39.000 -0.221 0.000 1.194 64 F HN 0.604 8.664 8.300 -0.219 0.109 0.571 65 A N 1.782 124.663 122.820 0.102 0.000 1.997 65 A HA -0.316 4.009 4.320 0.009 0.000 0.221 65 A C -0.670 176.937 177.584 0.039 0.000 1.172 65 A CA 2.345 54.407 52.037 0.040 0.000 0.645 65 A CB 0.261 19.282 19.000 0.035 0.000 0.813 65 A HN 0.119 8.365 8.150 0.160 0.000 0.454 66 S N -7.337 108.396 115.700 0.055 0.000 2.615 66 S HA 0.081 4.688 4.470 0.040 -0.113 0.268 66 S C -0.477 174.131 174.600 0.014 0.000 1.146 66 S CA -1.301 56.918 58.200 0.031 0.000 0.818 66 S CB 1.241 64.447 63.200 0.009 0.000 1.111 66 S HN -0.705 7.630 8.310 0.090 0.030 0.465 67 Q N 3.278 123.084 119.800 0.011 0.000 2.077 67 Q HA -0.408 3.938 4.340 0.009 0.000 0.206 67 Q C 1.218 177.176 176.000 -0.070 0.000 0.989 67 Q CA 4.603 60.401 55.803 -0.009 0.000 0.853 67 Q CB 0.267 29.010 28.738 0.008 0.000 0.907 67 Q HN 0.872 9.155 8.270 0.021 0.000 0.418 68 E N -3.067 117.095 120.200 -0.062 0.000 2.169 68 E HA -0.288 4.017 4.350 -0.076 0.000 0.202 68 E C 2.185 178.690 176.600 -0.158 0.000 1.016 68 E CA 2.482 58.830 56.400 -0.086 0.000 0.817 68 E CB -1.003 28.661 29.700 -0.059 0.000 0.736 68 E HN 0.437 8.775 8.360 -0.037 0.000 0.462 69 I N -1.491 118.958 120.570 -0.202 0.000 2.716 69 I HA -0.211 3.763 4.170 -0.327 0.000 0.259 69 I C 1.363 176.982 176.117 -0.829 0.000 1.172 69 I CA 1.604 62.674 61.300 -0.384 0.000 1.478 69 I CB -0.103 37.750 38.000 -0.245 0.000 1.104 69 I HN -0.419 7.588 8.210 -0.133 0.123 0.439 70 A N 1.304 123.761 122.820 -0.604 0.000 1.877 70 A HA -0.336 3.222 4.320 -1.270 0.000 0.216 70 A C 1.997 179.327 177.584 -0.423 0.000 1.186 70 A CA 3.098 54.773 52.037 -0.603 0.000 0.620 70 A CB -0.912 18.042 19.000 -0.077 0.000 0.822 70 A HN -0.107 7.734 8.150 -0.303 0.128 0.443 71 E N -1.818 118.235 120.200 -0.245 0.000 2.058 71 E HA -0.425 3.874 4.350 -0.085 0.000 0.194 71 E C 2.494 178.991 176.600 -0.172 0.000 0.997 71 E CA 3.458 59.771 56.400 -0.145 0.000 0.801 71 E CB -0.232 29.412 29.700 -0.095 0.000 0.746 71 E HN -0.174 8.059 8.360 -0.211 0.000 0.450 72 K N -3.534 116.720 120.400 -0.242 0.000 2.160 72 K HA -0.259 3.984 4.320 -0.128 0.000 0.206 72 K C 1.097 177.583 176.600 -0.191 0.000 1.047 72 K CA 2.359 58.524 56.287 -0.203 0.000 0.930 72 K CB -0.306 32.057 32.500 -0.228 0.000 0.720 72 K HN -0.636 7.447 8.250 -0.279 0.000 0.450 73 A N -2.676 119.943 122.820 -0.335 0.000 1.975 73 A HA -0.106 4.241 4.320 0.045 0.000 0.215 73 A C 1.970 179.614 177.584 0.100 0.000 1.170 73 A CA 1.934 53.897 52.037 -0.123 0.000 0.656 73 A CB 0.136 18.862 19.000 -0.456 0.000 0.821 73 A HN -0.621 7.059 8.150 -0.553 0.138 0.449 74 L N -0.963 120.271 121.223 0.018 0.000 2.042 74 L HA -0.547 3.886 4.340 0.154 0.000 0.210 74 L C 1.960 178.894 176.870 0.108 0.000 1.076 74 L CA 2.824 57.719 54.840 0.091 0.000 0.749 74 L CB -0.224 41.863 42.059 0.047 0.000 0.893 74 L HN -0.100 7.960 8.230 -0.096 0.112 0.432 75 K N -2.967 117.467 120.400 0.057 0.000 2.360 75 K HA -0.247 4.111 4.320 0.062 0.000 0.201 75 K C 0.963 177.622 176.600 0.098 0.000 1.046 75 K CA 1.913 58.235 56.287 0.060 0.000 0.940 75 K CB -0.481 32.029 32.500 0.017 0.000 0.748 75 K HN -0.672 7.579 8.250 0.014 0.007 0.465 76 K N -2.501 117.975 120.400 0.127 0.000 2.745 76 K HA -0.044 4.324 4.320 0.080 0.000 0.223 76 K C -0.859 175.873 176.600 0.220 0.000 1.057 76 K CA -0.662 55.706 56.287 0.135 0.000 1.217 76 K CB -0.922 31.620 32.500 0.071 0.000 0.993 76 K HN -0.386 7.743 8.250 0.136 0.202 0.478 77 H N 1.475 120.596 119.070 0.086 0.000 2.690 77 H HA -0.207 4.360 4.556 0.018 0.000 0.365 77 H C 0.406 175.754 175.328 0.033 0.000 1.142 77 H CA 2.285 58.349 56.048 0.027 0.000 1.417 77 H CB 0.815 30.562 29.762 -0.026 0.000 1.446 77 H HN -0.685 7.617 8.280 0.249 0.128 0.599 78 K N -1.862 118.041 120.400 -0.829 0.000 3.426 78 K HA -0.387 3.650 4.320 -0.510 -0.024 0.315 78 K C -1.127 175.456 176.600 -0.030 0.000 1.293 78 K CA 1.714 57.714 56.287 -0.479 0.000 0.955 78 K CB -1.086 31.210 32.500 -0.340 0.000 1.238 78 K HN 0.388 7.969 8.250 -1.116 0.000 0.441 79 E N 0.018 120.238 120.200 0.034 0.000 2.220 79 E HA -0.182 4.266 4.350 0.163 0.000 0.272 79 E C -0.572 176.092 176.600 0.106 0.000 1.099 79 E CA 0.017 56.516 56.400 0.166 0.000 0.907 79 E CB -0.607 29.285 29.700 0.320 0.000 1.022 79 E HN -0.839 7.428 8.360 -0.002 0.091 0.428 80 R N 2.502 123.050 120.500 0.080 0.000 2.441 80 R HA 0.059 4.461 4.340 -0.152 -0.153 0.284 80 R C 0.291 176.516 176.300 -0.124 0.000 1.070 80 R CA -0.848 55.182 56.100 -0.117 0.000 1.047 80 R CB 0.968 31.048 30.300 -0.366 0.000 1.016 80 R HN -0.090 8.271 8.270 0.152 0.000 0.477 81 I N 4.622 125.056 120.570 -0.227 0.000 2.503 81 I HA -0.007 4.094 4.170 -0.115 0.000 0.277 81 I C 0.228 176.150 176.117 -0.325 0.000 1.078 81 I CA -0.038 61.130 61.300 -0.220 0.000 1.184 81 I CB -0.608 37.221 38.000 -0.285 0.000 1.353 81 I HN -0.195 7.850 8.210 -0.276 0.000 0.490 82 G N 8.099 116.726 108.800 -0.289 0.000 2.420 82 G HA2 -0.320 3.509 3.960 -0.218 0.000 0.221 82 G HA3 -0.320 3.266 3.960 -0.623 0.000 0.221 82 G C -1.106 173.543 174.900 -0.419 0.000 1.117 82 G CA 0.789 45.642 45.100 -0.412 0.000 0.657 82 G HN 0.646 8.824 8.290 -0.186 0.000 0.512 83 H N -5.171 113.812 119.070 -0.145 0.000 5.210 83 H HA 0.043 4.459 4.556 -0.233 0.000 0.547 83 H C -2.138 173.049 175.328 -0.235 0.000 1.417 83 H CA -0.720 55.218 56.048 -0.185 0.000 1.331 83 H CB 0.092 29.789 29.762 -0.107 0.000 4.052 83 H HN -0.862 7.013 8.280 -0.524 0.091 0.611 84 R N -0.018 120.333 120.500 -0.249 0.000 2.772 84 R HA 0.052 4.274 4.340 -0.197 0.000 0.288 84 R C -1.201 174.950 176.300 -0.248 0.000 1.365 84 R CA -0.697 55.275 56.100 -0.214 0.000 1.023 84 R CB 1.947 32.176 30.300 -0.119 0.000 1.261 84 R HN -0.137 7.939 8.270 -0.322 0.000 0.422 85 Y N 3.587 123.834 120.300 -0.089 0.000 2.811 85 Y HA -0.237 4.330 4.550 -0.121 -0.090 0.334 85 Y C -0.736 175.050 175.900 -0.190 0.000 1.247 85 Y CA 0.755 58.779 58.100 -0.126 0.000 1.526 85 Y CB 0.371 38.769 38.460 -0.104 0.000 1.284 85 Y HN 0.148 8.179 8.280 -0.414 0.000 0.586 86 I N 1.775 122.294 120.570 -0.085 0.000 2.378 86 I HA 0.228 4.401 4.170 -0.209 -0.128 0.291 86 I C -0.852 175.092 176.117 -0.289 0.000 0.992 86 I CA -2.140 59.025 61.300 -0.224 0.000 1.154 86 I CB 0.633 38.396 38.000 -0.395 0.000 1.315 86 I HN 0.067 8.127 8.210 -0.031 0.132 0.448 87 E N 7.295 127.311 120.200 -0.307 0.000 2.115 87 E HA 0.184 4.093 4.350 -0.734 0.000 0.282 87 E C -1.252 175.017 176.600 -0.551 0.000 0.987 87 E CA -0.598 55.506 56.400 -0.493 0.000 0.797 87 E CB 1.092 30.616 29.700 -0.293 0.000 1.086 87 E HN 0.709 8.821 8.360 -0.225 0.113 0.397 88 I N 4.428 124.716 120.570 -0.470 0.000 2.359 88 I HA 0.539 4.831 4.170 -0.176 -0.228 0.294 88 I C -0.730 175.113 176.117 -0.457 0.000 0.987 88 I CA -0.475 60.669 61.300 -0.260 0.000 1.225 88 I CB 1.983 40.048 38.000 0.109 0.000 1.366 88 I HN -0.313 7.712 8.210 -0.308 0.000 0.466 89 F N 6.832 126.903 119.950 0.203 0.000 2.579 89 F HA 0.281 4.897 4.527 0.149 0.000 0.325 89 F C -0.871 175.037 175.800 0.179 0.000 1.162 89 F CA -1.884 56.215 58.000 0.166 0.000 0.946 89 F CB 2.726 41.807 39.000 0.135 0.000 1.211 89 F HN 0.820 9.073 8.300 0.100 0.107 0.447 90 K N 6.063 126.662 120.400 0.332 0.000 2.511 90 K HA -0.292 4.186 4.320 0.264 0.000 0.277 90 K C -0.620 176.143 176.600 0.272 0.000 1.025 90 K CA 1.468 57.912 56.287 0.261 0.000 1.112 90 K CB -0.477 32.135 32.500 0.186 0.000 0.859 90 K HN 0.499 8.939 8.250 0.317 0.000 0.485 91 S N 3.561 119.443 115.700 0.303 0.000 2.851 91 S HA 0.184 4.779 4.470 0.208 0.000 0.317 91 S C -2.204 172.530 174.600 0.223 0.000 1.144 91 S CA -1.633 56.732 58.200 0.275 0.000 0.862 91 S CB 1.124 64.569 63.200 0.408 0.000 1.259 91 S HN 0.447 8.854 8.310 0.333 0.103 0.564 92 S N -1.001 114.727 115.700 0.047 0.000 2.569 92 S HA 0.379 4.924 4.470 0.126 0.000 0.280 92 S C 0.061 174.358 174.600 -0.505 0.000 1.111 92 S CA -1.085 57.079 58.200 -0.059 0.000 0.887 92 S CB 3.135 66.314 63.200 -0.035 0.000 1.095 92 S HN -0.020 8.277 8.310 -0.023 0.000 0.476 93 R N 4.333 124.473 120.500 -0.599 0.000 2.103 93 R HA -0.381 2.760 4.340 -1.999 0.000 0.242 93 R C 0.210 176.188 176.300 -0.535 0.000 1.142 93 R CA 2.878 58.434 56.100 -0.907 0.000 0.960 93 R CB -0.597 29.553 30.300 -0.250 0.000 0.858 93 R HN 0.373 8.548 8.270 -0.158 0.000 0.439 94 A N -2.971 119.668 122.820 -0.302 0.000 1.917 94 A HA -0.191 4.019 4.320 -0.184 0.000 0.219 94 A C 1.457 178.885 177.584 -0.259 0.000 1.182 94 A CA 2.463 54.372 52.037 -0.215 0.000 0.633 94 A CB -0.574 18.348 19.000 -0.129 0.000 0.819 94 A HN -0.177 7.828 8.150 -0.228 0.007 0.448 95 E N -1.841 118.179 120.200 -0.300 0.000 2.038 95 E HA -0.281 3.946 4.350 -0.205 0.000 0.195 95 E C 0.580 176.903 176.600 -0.463 0.000 1.000 95 E CA 1.736 57.953 56.400 -0.306 0.000 0.803 95 E CB 0.359 29.907 29.700 -0.254 0.000 0.750 95 E HN -0.822 7.279 8.360 -0.291 0.084 0.448 96 V N 0.952 120.420 119.914 -0.742 0.000 2.546 96 V HA -0.317 3.041 4.120 -1.270 0.000 0.279 96 V C -0.280 175.553 176.094 -0.434 0.000 0.968 96 V CA 1.316 63.101 62.300 -0.858 0.000 1.157 96 V CB -0.915 30.402 31.823 -0.842 0.000 0.938 96 V HN -0.764 6.944 8.190 -0.803 0.000 0.464 97 R N 5.550 125.862 120.500 -0.313 0.000 2.698 97 R HA -0.188 4.063 4.340 -0.149 0.000 0.266 97 R C 0.032 176.265 176.300 -0.111 0.000 1.026 97 R CA 0.271 56.277 56.100 -0.156 0.000 1.102 97 R CB 0.564 30.815 30.300 -0.082 0.000 0.978 97 R HN -0.455 7.599 8.270 -0.359 0.000 0.436 98 T N 2.922 117.430 114.554 -0.077 0.000 4.143 98 T HA -0.035 4.295 4.350 -0.033 0.000 0.306 98 T C -1.104 173.577 174.700 -0.032 0.000 0.925 98 T CA 0.209 62.280 62.100 -0.048 0.000 1.014 98 T CB -0.008 68.828 68.868 -0.054 0.000 1.115 98 T HN 0.243 8.438 8.240 -0.075 0.000 0.464 99 S N 0.869 116.553 115.700 -0.028 0.000 3.430 99 S HA -0.187 4.273 4.470 -0.016 0.000 0.442 99 S C -0.626 173.961 174.600 -0.021 0.000 0.845 99 S CA 1.024 59.213 58.200 -0.019 0.000 1.357 99 S CB -0.461 62.733 63.200 -0.011 0.000 0.925 99 S HN 0.054 8.346 8.310 -0.030 0.000 0.642 100 G N 2.795 111.579 108.800 -0.026 0.000 2.335 100 G HA2 0.101 4.049 3.960 -0.019 0.000 0.291 100 G HA3 0.101 4.045 3.960 -0.027 0.000 0.291 100 G C -2.435 172.448 174.900 -0.029 0.000 1.261 100 G CA 0.161 45.246 45.100 -0.025 0.000 0.871 100 G HN -0.352 7.921 8.290 -0.028 0.000 0.491 101 P HA -0.008 4.397 4.420 -0.026 0.000 0.219 101 P C -0.502 176.774 177.300 -0.041 0.000 1.150 101 P CA 0.409 63.491 63.100 -0.029 0.000 0.814 101 P CB 0.657 32.342 31.700 -0.024 0.000 0.787 102 S N 2.842 118.512 115.700 -0.051 0.000 2.964 102 S HA -0.276 4.154 4.470 -0.066 0.000 0.356 102 S C -1.235 173.316 174.600 -0.081 0.000 1.118 102 S CA 1.548 59.705 58.200 -0.071 0.000 1.581 102 S CB -0.386 62.760 63.200 -0.090 0.000 1.227 102 S HN 0.003 8.265 8.310 -0.046 0.020 0.594 103 S N 2.299 117.958 115.700 -0.069 0.000 2.578 103 S HA 0.100 4.519 4.470 -0.085 0.000 0.285 103 S C -0.639 173.930 174.600 -0.052 0.000 1.126 103 S CA -0.311 57.850 58.200 -0.066 0.000 0.878 103 S CB 2.152 65.321 63.200 -0.051 0.000 1.091 103 S HN -0.396 7.878 8.310 -0.059 0.000 0.450 104 G N 0.000 108.770 108.800 -0.050 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 104 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 104 G HN 0.000 8.255 8.290 -0.058 0.000 0.925