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 1whd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEGD PENGEKLQIT IRRGKDGFGF TICCDSPVRV QAVDSGGPAE DATA SEQUENCE RAGLQQLDTV LQLNERPVEH WKCVELAHEI RSCPSEIILL VWRVSGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.334 117.034 115.700 0.001 0.000 2.357 2 S HA -0.010 4.460 4.470 0.001 0.000 0.221 2 S C 0.859 175.460 174.600 0.001 0.000 1.031 2 S CA 0.973 59.173 58.200 0.001 0.000 0.982 2 S CB 0.616 63.817 63.200 0.001 0.000 0.853 2 S HN -0.008 8.302 8.310 0.001 0.000 0.458 3 S N 1.308 117.008 115.700 0.001 0.000 2.252 3 S HA 0.167 4.638 4.470 0.001 0.000 0.187 3 S C -0.782 173.818 174.600 0.001 0.000 1.587 3 S CA -0.264 57.937 58.200 0.001 0.000 1.215 3 S CB -0.489 62.711 63.200 0.001 0.000 1.085 3 S HN -0.337 7.974 8.310 0.001 0.000 0.466 4 G N 3.442 112.242 108.800 0.001 0.000 2.434 4 G HA2 -0.030 3.931 3.960 0.002 0.000 0.671 4 G HA3 -0.030 3.931 3.960 0.002 0.000 0.671 4 G C -2.608 172.293 174.900 0.002 0.000 1.280 4 G CA -0.550 44.551 45.100 0.002 0.000 0.975 4 G HN 0.072 8.363 8.290 0.001 0.000 0.510 5 S N -2.043 113.659 115.700 0.002 0.000 2.578 5 S HA -0.025 4.446 4.470 0.002 0.000 0.285 5 S C -0.607 173.995 174.600 0.003 0.000 1.126 5 S CA -0.910 57.291 58.200 0.002 0.000 0.878 5 S CB 2.298 65.499 63.200 0.002 0.000 1.091 5 S HN -0.026 8.286 8.310 0.003 0.000 0.450 6 S N 1.767 117.469 115.700 0.003 0.000 2.584 6 S HA -0.097 4.375 4.470 0.003 0.000 0.270 6 S C 1.848 176.450 174.600 0.004 0.000 1.346 6 S CA 1.438 59.640 58.200 0.003 0.000 1.018 6 S CB 0.215 63.417 63.200 0.003 0.000 0.899 6 S HN 0.395 8.706 8.310 0.002 0.000 0.542 7 G N 5.795 114.598 108.800 0.005 0.000 2.498 7 G HA2 -0.290 3.673 3.960 0.006 0.000 0.229 7 G HA3 -0.290 3.673 3.960 0.006 0.000 0.229 7 G C 0.113 175.018 174.900 0.007 0.000 1.156 7 G CA 0.694 45.797 45.100 0.006 0.000 0.680 7 G HN 0.506 8.799 8.290 0.004 0.000 0.512 8 E N 3.859 124.062 120.200 0.006 0.000 2.164 8 E HA -0.338 4.017 4.350 0.007 0.000 0.206 8 E C 0.739 177.344 176.600 0.009 0.000 1.032 8 E CA 1.975 58.380 56.400 0.007 0.000 0.832 8 E CB -0.050 29.654 29.700 0.005 0.000 0.742 8 E HN -0.160 8.097 8.360 0.005 0.106 0.460 9 G N -1.061 107.744 108.800 0.008 0.000 2.661 9 G HA2 -0.211 3.755 3.960 0.010 0.000 0.272 9 G HA3 -0.211 3.754 3.960 0.008 0.000 0.272 9 G C -1.169 173.738 174.900 0.013 0.000 1.296 9 G CA -0.654 44.451 45.100 0.010 0.000 0.998 9 G HN -0.070 8.215 8.290 0.007 0.009 0.553 10 D N -2.719 117.689 120.400 0.014 0.000 2.697 10 D HA -0.165 4.487 4.640 0.020 0.000 0.235 10 D C -1.435 174.880 176.300 0.024 0.000 1.167 10 D CA 0.016 54.027 54.000 0.018 0.000 0.656 10 D CB -0.163 40.646 40.800 0.014 0.000 1.025 10 D HN 0.103 8.481 8.370 0.013 0.000 0.419 11 P HA -0.025 4.412 4.420 0.027 0.000 0.275 11 P C -1.074 176.254 177.300 0.047 0.000 1.270 11 P CA 0.019 63.137 63.100 0.030 0.000 0.791 11 P CB 1.126 32.839 31.700 0.023 0.000 1.089 12 E N -0.517 119.714 120.200 0.052 0.000 2.129 12 E HA 0.144 4.561 4.350 0.112 0.000 0.268 12 E C -0.466 176.171 176.600 0.061 0.000 0.900 12 E CA -0.403 56.047 56.400 0.084 0.000 0.755 12 E CB 1.399 31.154 29.700 0.093 0.000 1.117 12 E HN 0.243 8.626 8.360 0.038 0.000 0.410 13 N N 3.838 122.589 118.700 0.085 0.000 2.255 13 N HA -0.109 4.634 4.740 0.005 0.000 0.192 13 N C 0.547 176.022 175.510 -0.058 0.000 1.049 13 N CA 0.473 53.542 53.050 0.031 0.000 0.886 13 N CB 0.007 38.530 38.487 0.060 0.000 1.064 13 N HN 0.246 8.708 8.380 0.137 0.000 0.457 14 G N -0.826 107.935 108.800 -0.065 0.000 2.527 14 G HA2 -0.086 3.621 3.960 -0.550 0.000 0.248 14 G HA3 -0.086 3.358 3.960 -0.867 -0.004 0.248 14 G C -1.146 173.168 174.900 -0.978 0.000 1.231 14 G CA -0.353 44.370 45.100 -0.629 0.000 0.838 14 G HN -0.552 7.841 8.290 0.170 0.000 0.570 15 E N 0.647 120.186 120.200 -1.102 0.000 2.408 15 E HA 0.195 4.288 4.350 -0.427 0.000 0.275 15 E C -1.438 174.861 176.600 -0.501 0.000 0.935 15 E CA -1.905 54.127 56.400 -0.614 0.000 0.775 15 E CB 3.705 33.245 29.700 -0.267 0.000 1.277 15 E HN -0.197 7.531 8.360 -1.053 0.000 0.455 16 K N 3.235 123.570 120.400 -0.108 0.000 2.338 16 K HA 0.009 4.361 4.320 0.054 0.000 0.290 16 K C -0.360 176.211 176.600 -0.048 0.000 1.069 16 K CA 0.504 56.802 56.287 0.019 0.000 0.941 16 K CB -0.511 32.064 32.500 0.125 0.000 1.023 16 K HN 0.226 8.478 8.250 0.003 0.000 0.477 17 L N 5.320 126.501 121.223 -0.070 0.000 2.341 17 L HA 0.317 4.621 4.340 -0.060 0.000 0.278 17 L C -1.426 175.418 176.870 -0.042 0.000 1.005 17 L CA -1.154 53.646 54.840 -0.067 0.000 0.818 17 L CB 2.371 44.372 42.059 -0.098 0.000 1.259 17 L HN -0.194 7.992 8.230 -0.074 0.000 0.418 18 Q N 3.412 123.189 119.800 -0.039 0.000 2.256 18 Q HA 0.138 4.457 4.340 -0.035 0.000 0.257 18 Q C -1.286 174.684 176.000 -0.050 0.000 0.936 18 Q CA -0.369 55.411 55.803 -0.038 0.000 0.903 18 Q CB 1.625 30.344 28.738 -0.032 0.000 1.263 18 Q HN 0.252 8.498 8.270 -0.040 0.000 0.440 19 I N 4.820 125.353 120.570 -0.063 0.000 2.656 19 I HA 0.289 4.420 4.170 -0.066 0.000 0.292 19 I C -1.636 174.416 176.117 -0.108 0.000 1.144 19 I CA -1.231 60.021 61.300 -0.080 0.000 1.038 19 I CB 3.938 41.885 38.000 -0.087 0.000 1.244 19 I HN 0.167 8.338 8.210 -0.064 0.000 0.420 20 T N 5.192 119.688 114.554 -0.097 0.000 2.925 20 T HA 0.540 4.961 4.350 -0.127 -0.147 0.285 20 T C -0.852 173.774 174.700 -0.122 0.000 1.021 20 T CA -1.883 60.155 62.100 -0.102 0.000 1.042 20 T CB 1.388 70.226 68.868 -0.051 0.000 1.037 20 T HN 0.191 8.386 8.240 -0.076 0.000 0.481 21 I N 5.148 125.637 120.570 -0.135 0.000 2.389 21 I HA 0.136 4.250 4.170 -0.094 0.000 0.288 21 I C -1.962 174.210 176.117 0.092 0.000 0.999 21 I CA -1.168 60.077 61.300 -0.092 0.000 1.129 21 I CB 2.529 40.358 38.000 -0.284 0.000 1.288 21 I HN 0.344 8.474 8.210 -0.133 0.000 0.444 22 R N 6.789 127.333 120.500 0.074 0.000 2.205 22 R HA 0.113 4.621 4.340 0.093 -0.112 0.342 22 R C -0.486 175.856 176.300 0.070 0.000 1.058 22 R CA -0.573 55.572 56.100 0.076 0.000 0.904 22 R CB 0.057 30.374 30.300 0.028 0.000 1.089 22 R HN 0.404 8.692 8.270 0.031 0.000 0.471 23 R N 6.771 127.283 120.500 0.020 0.000 2.387 23 R HA -0.165 4.189 4.340 -0.153 -0.106 0.321 23 R C -0.688 175.522 176.300 -0.150 0.000 1.174 23 R CA 0.470 56.433 56.100 -0.229 0.000 1.002 23 R CB -0.308 29.497 30.300 -0.826 0.000 1.028 23 R HN 0.031 8.347 8.270 0.077 0.000 0.482 24 G N 3.954 112.706 108.800 -0.079 0.000 5.253 24 G HA2 0.156 4.072 3.960 -0.072 0.000 0.238 24 G HA3 0.156 4.094 3.960 -0.035 0.000 0.238 24 G C -1.231 173.649 174.900 -0.033 0.000 0.867 24 G CA 0.357 45.425 45.100 -0.055 0.000 0.717 24 G HN -0.102 8.161 8.290 -0.046 0.000 0.405 25 K N 1.082 121.462 120.400 -0.033 0.000 2.610 25 K HA 0.124 4.436 4.320 -0.013 0.000 0.274 25 K C -2.026 174.572 176.600 -0.003 0.000 1.049 25 K CA 0.102 56.383 56.287 -0.009 0.000 0.945 25 K CB 2.588 35.095 32.500 0.011 0.000 1.313 25 K HN -0.732 7.485 8.250 -0.055 0.000 0.463 26 D N -0.678 119.716 120.400 -0.009 0.000 2.755 26 D HA -0.310 4.325 4.640 -0.009 0.000 0.228 26 D C -0.796 175.507 176.300 0.004 0.000 1.172 26 D CA 0.539 54.539 54.000 -0.001 0.000 0.630 26 D CB -0.656 40.152 40.800 0.013 0.000 1.040 26 D HN -0.008 8.354 8.370 -0.013 0.000 0.418 27 G N -3.122 105.657 108.800 -0.035 0.000 2.358 27 G HA2 -0.311 3.571 3.960 -0.129 0.000 0.198 27 G HA3 -0.311 3.669 3.960 0.034 0.000 0.198 27 G C -0.941 173.904 174.900 -0.092 0.000 1.220 27 G CA -0.555 44.512 45.100 -0.055 0.000 1.187 27 G HN -0.428 7.805 8.290 -0.060 0.021 0.544 28 F N 4.107 124.123 119.950 0.110 0.000 2.317 28 F HA 0.030 4.609 4.527 0.087 0.000 0.293 28 F C 0.443 176.333 175.800 0.150 0.000 1.085 28 F CA 2.385 60.470 58.000 0.142 0.000 1.390 28 F CB 1.002 40.158 39.000 0.260 0.000 1.077 28 F HN 0.386 8.873 8.300 0.312 0.000 0.517 29 G N -2.688 106.326 108.800 0.357 0.000 2.659 29 G HA2 -0.287 3.775 3.960 0.171 0.000 0.202 29 G HA3 -0.287 3.806 3.960 0.221 0.000 0.202 29 G C -1.097 173.992 174.900 0.316 0.000 1.186 29 G CA -0.473 44.782 45.100 0.257 0.000 0.783 29 G HN -0.090 8.407 8.290 0.345 0.000 0.521 30 F N 1.414 121.421 119.950 0.096 0.000 2.379 30 F HA 0.297 4.850 4.527 0.043 0.000 0.332 30 F C -1.087 174.742 175.800 0.048 0.000 1.096 30 F CA -2.508 55.523 58.000 0.053 0.000 1.105 30 F CB 1.364 40.380 39.000 0.027 0.000 1.189 30 F HN -0.634 8.079 8.300 0.778 0.054 0.515 31 T N 3.777 118.143 114.554 -0.314 0.000 2.797 31 T HA 0.291 4.362 4.350 -0.465 0.000 0.279 31 T C -1.506 172.885 174.700 -0.515 0.000 0.991 31 T CA -0.360 61.494 62.100 -0.411 0.000 0.979 31 T CB 1.588 70.362 68.868 -0.157 0.000 0.943 31 T HN 0.421 8.598 8.240 -0.105 0.000 0.444 32 I N 0.899 121.149 120.570 -0.532 0.000 2.548 32 I HA 0.362 4.471 4.170 -0.245 -0.086 0.287 32 I C -2.074 173.924 176.117 -0.198 0.000 1.103 32 I CA -0.260 60.829 61.300 -0.352 0.000 1.049 32 I CB 2.556 40.310 38.000 -0.411 0.000 1.232 32 I HN 0.117 8.022 8.210 -0.508 0.000 0.429 33 C N 8.101 127.332 119.300 -0.116 0.000 2.716 33 C HA 0.325 4.744 4.460 -0.068 0.000 0.366 33 C C -1.431 173.536 174.990 -0.039 0.000 1.073 33 C CA 0.079 59.054 59.018 -0.072 0.000 1.260 33 C CB 2.310 30.009 27.740 -0.069 0.000 1.755 33 C HN 0.437 8.605 8.230 -0.103 0.000 0.475 34 C N 1.952 121.240 119.300 -0.020 0.000 3.233 34 C HA 0.167 4.624 4.460 -0.006 0.000 0.358 34 C C -2.502 172.496 174.990 0.013 0.000 1.461 34 C CA -0.668 58.349 59.018 -0.002 0.000 1.180 34 C CB 3.886 31.629 27.740 0.005 0.000 1.604 34 C HN 0.269 8.487 8.230 -0.019 0.000 0.437 35 D N -0.904 119.509 120.400 0.022 0.000 2.278 35 D HA 0.167 4.826 4.640 0.032 0.000 0.245 35 D C -1.222 175.114 176.300 0.060 0.000 1.052 35 D CA -1.439 52.582 54.000 0.035 0.000 0.834 35 D CB 0.907 41.724 40.800 0.028 0.000 1.194 35 D HN 0.030 8.412 8.370 0.020 0.000 0.481 36 S N 0.626 116.380 115.700 0.089 0.000 3.116 36 S HA -0.271 4.375 4.470 0.123 -0.102 0.367 36 S C -1.151 173.518 174.600 0.115 0.000 1.202 36 S CA -0.036 58.245 58.200 0.135 0.000 1.018 36 S CB 0.063 63.397 63.200 0.223 0.000 0.726 36 S HN 0.025 8.383 8.310 0.080 0.000 0.506 37 P HA -0.046 4.608 4.420 0.089 -0.180 0.271 37 P C -1.263 176.073 177.300 0.059 0.000 1.218 37 P CA -0.829 62.312 63.100 0.068 0.000 0.780 37 P CB 1.033 32.754 31.700 0.034 0.000 0.901 38 V N 0.581 120.531 119.914 0.060 0.000 2.686 38 V HA 0.022 4.169 4.120 0.045 0.000 0.295 38 V C -0.180 175.937 176.094 0.039 0.000 1.057 38 V CA -0.147 62.183 62.300 0.050 0.000 1.012 38 V CB 0.930 32.791 31.823 0.063 0.000 1.006 38 V HN 0.370 8.598 8.190 0.063 0.000 0.477 39 R N 2.141 122.657 120.500 0.027 0.000 2.869 39 R HA 0.682 5.193 4.340 0.045 -0.144 0.263 39 R C -1.125 175.183 176.300 0.013 0.000 1.066 39 R CA -1.952 54.166 56.100 0.030 0.000 0.960 39 R CB 4.743 35.060 30.300 0.027 0.000 1.221 39 R HN -0.046 8.234 8.270 0.018 0.000 0.474 40 V N -0.713 119.217 119.914 0.026 0.000 2.546 40 V HA -0.065 4.035 4.120 -0.033 0.000 0.284 40 V C -1.369 174.717 176.094 -0.014 0.000 1.050 40 V CA 0.714 63.019 62.300 0.009 0.000 0.981 40 V CB 1.040 32.903 31.823 0.068 0.000 0.990 40 V HN 0.047 8.263 8.190 0.043 0.000 0.474 41 Q N 7.938 127.703 119.800 -0.058 0.000 2.107 41 Q HA -0.070 4.253 4.340 -0.028 0.000 0.195 41 Q C -0.471 175.516 176.000 -0.022 0.000 0.964 41 Q CA 1.027 56.802 55.803 -0.046 0.000 0.833 41 Q CB 1.913 30.605 28.738 -0.077 0.000 0.910 41 Q HN 0.124 8.326 8.270 -0.113 0.000 0.465 42 A N -4.338 118.468 122.820 -0.023 0.000 2.583 42 A HA 0.320 4.654 4.320 0.025 0.000 0.292 42 A C -2.718 174.894 177.584 0.047 0.000 1.045 42 A CA 0.104 52.148 52.037 0.013 0.000 0.672 42 A CB 3.345 22.349 19.000 0.006 0.000 1.283 42 A HN -0.363 7.752 8.150 -0.059 0.000 0.419 43 V N 0.007 119.964 119.914 0.071 0.000 2.581 43 V HA 0.169 4.391 4.120 0.170 0.000 0.303 43 V C -1.209 174.936 176.094 0.084 0.000 1.041 43 V CA -1.232 61.135 62.300 0.112 0.000 0.907 43 V CB 1.463 33.349 31.823 0.105 0.000 0.994 43 V HN -0.014 8.368 8.190 0.054 -0.159 0.442 44 D N 4.403 124.865 120.400 0.102 0.000 2.350 44 D HA -0.033 4.642 4.640 0.059 0.000 0.249 44 D C -0.545 175.790 176.300 0.058 0.000 1.119 44 D CA 0.161 54.206 54.000 0.075 0.000 0.886 44 D CB 1.109 41.961 40.800 0.087 0.000 1.195 44 D HN 0.116 8.573 8.370 0.146 0.000 0.437 45 S N 4.808 120.533 115.700 0.041 0.000 2.505 45 S HA -0.205 4.696 4.470 0.031 -0.413 0.276 45 S C 1.049 175.666 174.600 0.028 0.000 1.274 45 S CA 1.059 59.278 58.200 0.031 0.000 1.053 45 S CB 0.193 63.407 63.200 0.024 0.000 0.919 45 S HN 0.283 8.616 8.310 0.038 0.000 0.490 46 G N 6.715 115.529 108.800 0.024 0.000 2.256 46 G HA2 -0.350 3.620 3.960 0.016 0.000 0.272 46 G HA3 -0.350 3.621 3.960 0.018 0.000 0.272 46 G C -1.627 173.288 174.900 0.025 0.000 1.076 46 G CA 0.420 45.532 45.100 0.020 0.000 0.882 46 G HN 0.549 9.219 8.290 0.023 -0.367 0.497 47 G N -2.004 106.815 108.800 0.032 0.000 3.013 47 G HA2 0.564 4.545 3.960 0.034 0.000 0.278 47 G HA3 0.564 4.558 3.960 0.056 0.000 0.278 47 G C -2.345 172.573 174.900 0.031 0.000 1.353 47 G CA -1.835 43.289 45.100 0.039 0.000 1.043 47 G HN -0.915 7.394 8.290 0.032 0.000 0.523 48 P HA -0.070 4.356 4.420 0.011 0.000 0.219 48 P C 0.726 178.024 177.300 -0.003 0.000 1.150 48 P CA 2.018 65.129 63.100 0.020 0.000 0.814 48 P CB 0.213 31.935 31.700 0.036 0.000 0.787 49 A N -0.757 122.064 122.820 0.001 0.000 1.872 49 A HA -0.221 4.018 4.320 -0.135 0.000 0.214 49 A C 1.512 179.080 177.584 -0.026 0.000 1.187 49 A CA 2.797 54.798 52.037 -0.060 0.000 0.614 49 A CB -0.739 18.238 19.000 -0.039 0.000 0.826 49 A HN 0.212 8.365 8.150 0.043 0.023 0.442 50 E N -0.727 119.483 120.200 0.016 0.000 2.015 50 E HA -0.319 4.199 4.350 0.015 -0.159 0.191 50 E C 2.989 179.589 176.600 0.000 0.000 0.991 50 E CA 2.399 58.808 56.400 0.015 0.000 0.802 50 E CB -0.098 29.620 29.700 0.029 0.000 0.759 50 E HN 0.070 8.452 8.360 0.037 0.000 0.447 51 R N -1.661 118.841 120.500 0.002 0.000 2.134 51 R HA -0.313 4.026 4.340 -0.002 0.000 0.248 51 R C 1.898 178.190 176.300 -0.013 0.000 1.143 51 R CA 2.553 58.651 56.100 -0.003 0.000 0.957 51 R CB -0.274 30.026 30.300 -0.000 0.000 0.867 51 R HN -0.173 8.103 8.270 0.010 0.000 0.441 52 A N -4.476 118.331 122.820 -0.020 0.000 1.940 52 A HA -0.127 4.178 4.320 -0.025 0.000 0.219 52 A C 0.369 177.933 177.584 -0.034 0.000 1.176 52 A CA 1.154 53.173 52.037 -0.031 0.000 0.631 52 A CB 0.427 19.399 19.000 -0.046 0.000 0.814 52 A HN -0.530 7.607 8.150 -0.019 0.002 0.446 53 G N -2.998 105.782 108.800 -0.032 0.000 2.330 53 G HA2 -0.136 3.837 3.960 -0.024 0.000 0.125 53 G HA3 -0.136 3.803 3.960 -0.035 0.000 0.125 53 G C -1.750 173.129 174.900 -0.035 0.000 1.060 53 G CA -0.583 44.498 45.100 -0.032 0.000 0.743 53 G HN -0.284 7.855 8.290 -0.029 0.134 0.480 54 L N -0.247 120.958 121.223 -0.031 0.000 2.272 54 L HA 0.380 4.701 4.340 -0.030 0.000 0.289 54 L C -1.864 175.017 176.870 0.017 0.000 1.032 54 L CA -0.920 53.907 54.840 -0.022 0.000 0.810 54 L CB 1.905 43.930 42.059 -0.056 0.000 1.205 54 L HN -0.352 7.862 8.230 -0.026 0.000 0.422 55 Q N 5.155 124.967 119.800 0.020 0.000 2.282 55 Q HA 0.224 4.584 4.340 0.033 0.000 0.260 55 Q C -1.417 174.615 176.000 0.054 0.000 0.964 55 Q CA -1.439 54.381 55.803 0.030 0.000 0.880 55 Q CB 2.326 31.068 28.738 0.006 0.000 1.286 55 Q HN 0.397 8.672 8.270 0.008 0.000 0.445 56 Q N 3.628 123.463 119.800 0.059 0.000 2.544 56 Q HA -0.140 4.252 4.340 0.086 0.000 0.194 56 Q C -0.352 175.679 176.000 0.051 0.000 1.104 56 Q CA 0.110 55.951 55.803 0.064 0.000 1.131 56 Q CB 0.861 29.630 28.738 0.051 0.000 1.210 56 Q HN 0.276 8.577 8.270 0.051 0.000 0.639 57 L N -4.186 117.065 121.223 0.047 0.000 3.608 57 L HA -0.303 4.062 4.340 0.042 0.000 0.422 57 L C -1.958 174.951 176.870 0.064 0.000 1.260 57 L CA 0.024 54.893 54.840 0.047 0.000 0.889 57 L CB -1.554 40.529 42.059 0.040 0.000 1.821 57 L HN 0.382 8.638 8.230 0.043 0.000 0.884 58 D N -4.518 115.926 120.400 0.073 0.000 2.423 58 D HA 0.430 5.141 4.640 0.119 0.000 0.235 58 D C -0.991 175.368 176.300 0.097 0.000 1.011 58 D CA -1.091 52.968 54.000 0.098 0.000 0.963 58 D CB 2.932 43.785 40.800 0.088 0.000 1.349 58 D HN -0.592 7.819 8.370 0.068 0.000 0.508 59 T N 3.183 117.810 114.554 0.122 0.000 2.771 59 T HA 0.311 4.839 4.350 0.068 -0.136 0.281 59 T C -0.563 174.187 174.700 0.083 0.000 0.982 59 T CA 0.115 62.268 62.100 0.089 0.000 0.978 59 T CB 1.387 70.298 68.868 0.073 0.000 0.930 59 T HN 0.188 8.530 8.240 0.171 0.000 0.447 60 V N 8.433 128.380 119.914 0.056 0.000 2.415 60 V HA -0.279 4.023 4.120 0.045 -0.154 0.267 60 V C -0.623 175.470 176.094 -0.002 0.000 1.042 60 V CA 1.187 63.507 62.300 0.035 0.000 1.000 60 V CB -0.844 30.998 31.823 0.032 0.000 1.015 60 V HN 0.259 8.481 8.190 0.052 0.000 0.478 61 L N 6.729 127.950 121.223 -0.004 0.000 2.116 61 L HA -0.096 4.221 4.340 -0.039 0.000 0.200 61 L C -0.646 176.160 176.870 -0.106 0.000 1.084 61 L CA 2.063 56.882 54.840 -0.035 0.000 0.766 61 L CB 0.744 42.806 42.059 0.006 0.000 0.930 61 L HN -0.082 8.160 8.230 0.019 0.000 0.453 62 Q N -5.896 113.841 119.800 -0.105 0.000 2.345 62 Q HA 0.599 4.858 4.340 -0.274 -0.083 0.275 62 Q C -2.148 173.765 176.000 -0.146 0.000 1.063 62 Q CA -1.575 54.124 55.803 -0.172 0.000 0.819 62 Q CB 3.780 32.438 28.738 -0.133 0.000 1.356 62 Q HN -0.789 7.445 8.270 -0.061 0.000 0.418 63 L N 2.604 123.706 121.223 -0.201 0.000 2.334 63 L HA 0.394 4.767 4.340 -0.086 -0.085 0.276 63 L C -0.351 176.465 176.870 -0.089 0.000 1.014 63 L CA -1.300 53.466 54.840 -0.123 0.000 0.815 63 L CB 3.712 45.711 42.059 -0.100 0.000 1.268 63 L HN 0.662 8.623 8.230 -0.320 0.077 0.428 64 N N 5.582 124.254 118.700 -0.048 0.000 2.708 64 N HA -0.349 4.380 4.740 -0.017 0.000 0.251 64 N C -1.107 174.388 175.510 -0.025 0.000 1.017 64 N CA 1.514 54.552 53.050 -0.020 0.000 0.742 64 N CB -0.647 37.848 38.487 0.013 0.000 0.943 64 N HN 0.868 9.105 8.380 -0.049 0.113 0.539 65 E N -9.857 110.317 120.200 -0.043 0.000 2.637 65 E HA -0.503 3.821 4.350 -0.044 0.000 0.265 65 E C -1.429 175.139 176.600 -0.054 0.000 1.073 65 E CA 1.212 57.589 56.400 -0.040 0.000 0.778 65 E CB -1.182 28.507 29.700 -0.017 0.000 1.362 65 E HN 0.353 8.674 8.360 -0.050 0.008 0.413 66 R N -2.674 117.762 120.500 -0.106 0.000 2.686 66 R HA 0.486 4.771 4.340 -0.092 0.000 0.283 66 R C -2.647 173.461 176.300 -0.320 0.000 0.978 66 R CA -3.263 52.743 56.100 -0.157 0.000 0.897 66 R CB 2.575 32.804 30.300 -0.119 0.000 1.192 66 R HN -0.101 7.951 8.270 -0.123 0.144 0.457 67 P HA 0.022 4.264 4.420 -0.296 0.000 0.271 67 P C -0.863 175.912 177.300 -0.875 0.000 1.233 67 P CA 0.282 63.158 63.100 -0.373 0.000 0.764 67 P CB 0.409 32.012 31.700 -0.162 0.000 0.825 68 V N -1.557 117.860 119.914 -0.828 0.000 3.111 68 V HA 0.363 2.985 4.120 -2.496 0.000 0.343 68 V C 0.898 176.788 176.094 -0.340 0.000 1.417 68 V CA -1.536 60.076 62.300 -1.147 0.000 1.142 68 V CB 1.213 32.531 31.823 -0.843 0.000 1.114 68 V HN -0.256 7.640 8.190 -0.490 0.000 0.520 69 E N 2.513 122.604 120.200 -0.181 0.000 2.204 69 E HA -0.285 4.055 4.350 -0.017 0.000 0.195 69 E C 0.208 176.900 176.600 0.152 0.000 0.990 69 E CA 3.268 59.662 56.400 -0.009 0.000 0.821 69 E CB -0.327 29.362 29.700 -0.019 0.000 0.750 69 E HN 0.073 8.290 8.360 -0.238 0.000 0.477 70 H N -4.297 114.845 119.070 0.119 0.000 2.469 70 H HA 0.114 4.753 4.556 0.138 0.000 0.286 70 H C -1.232 174.344 175.328 0.413 0.000 1.106 70 H CA -2.481 53.698 56.048 0.218 0.000 1.055 70 H CB -0.168 29.707 29.762 0.189 0.000 1.618 70 H HN -0.130 8.268 8.280 0.243 0.027 0.559 71 W N -0.629 120.679 121.300 0.012 0.000 2.516 71 W HA 0.149 4.934 4.660 -0.101 -0.186 0.343 71 W C -1.575 174.920 176.519 -0.039 0.000 1.094 71 W CA -2.654 54.665 57.345 -0.043 0.000 1.250 71 W CB 1.579 31.037 29.460 -0.004 0.000 1.308 71 W HN -0.609 7.634 8.180 0.395 0.174 0.588 72 K N -1.478 118.996 120.400 0.122 0.000 2.221 72 K HA 0.448 4.810 4.320 0.070 0.000 0.243 72 K C 1.830 178.456 176.600 0.043 0.000 0.968 72 K CA -2.071 54.248 56.287 0.052 0.000 0.846 72 K CB 3.253 35.744 32.500 -0.016 0.000 1.141 72 K HN -0.101 8.172 8.250 0.038 0.000 0.434 73 C N 0.979 120.288 119.300 0.014 0.000 2.366 73 C HA -0.436 4.023 4.460 -0.002 0.000 0.271 73 C C 1.392 176.352 174.990 -0.051 0.000 1.152 73 C CA 4.539 63.547 59.018 -0.016 0.000 1.809 73 C CB -0.788 26.928 27.740 -0.039 0.000 2.107 73 C HN 0.376 8.613 8.230 0.012 0.000 0.455 74 V N 0.085 119.951 119.914 -0.081 0.000 2.244 74 V HA -0.514 3.455 4.120 -0.251 0.000 0.244 74 V C 1.908 177.908 176.094 -0.156 0.000 1.042 74 V CA 4.377 66.574 62.300 -0.171 0.000 1.006 74 V CB -0.639 31.107 31.823 -0.127 0.000 0.641 74 V HN 0.163 8.312 8.190 -0.060 0.005 0.446 75 E N -0.544 119.611 120.200 -0.075 0.000 2.065 75 E HA -0.386 3.918 4.350 -0.077 0.000 0.201 75 E C 2.168 178.767 176.600 -0.002 0.000 1.016 75 E CA 2.973 59.294 56.400 -0.133 0.000 0.818 75 E CB -0.103 29.381 29.700 -0.359 0.000 0.749 75 E HN -0.126 8.188 8.360 -0.076 0.000 0.453 76 L N -0.762 120.575 121.223 0.190 0.000 1.988 76 L HA -0.262 4.473 4.340 0.658 0.000 0.207 76 L C 1.606 178.580 176.870 0.174 0.000 1.071 76 L CA 2.806 57.854 54.840 0.347 0.000 0.744 76 L CB -0.405 41.819 42.059 0.276 0.000 0.893 76 L HN 0.157 8.369 8.230 0.149 0.107 0.433 77 A N -1.529 121.316 122.820 0.043 0.000 1.985 77 A HA -0.544 3.786 4.320 0.017 0.000 0.223 77 A C 2.083 179.687 177.584 0.034 0.000 1.189 77 A CA 3.042 55.072 52.037 -0.012 0.000 0.658 77 A CB -1.191 17.742 19.000 -0.112 0.000 0.820 77 A HN 0.382 8.433 8.150 0.017 0.109 0.464 78 H N -2.112 116.990 119.070 0.052 0.000 2.353 78 H HA -0.355 4.229 4.556 0.046 0.000 0.300 78 H C 2.735 178.112 175.328 0.081 0.000 1.090 78 H CA 3.298 59.370 56.048 0.041 0.000 1.327 78 H CB 0.067 29.814 29.762 -0.024 0.000 1.383 78 H HN -0.101 8.145 8.280 -0.021 0.021 0.508 79 E N -0.550 119.805 120.200 0.257 0.000 2.072 79 E HA -0.317 4.160 4.350 0.211 0.000 0.191 79 E C 2.197 178.904 176.600 0.179 0.000 0.985 79 E CA 2.520 59.066 56.400 0.244 0.000 0.801 79 E CB 0.062 29.997 29.700 0.390 0.000 0.750 79 E HN -0.234 8.191 8.360 0.269 0.096 0.452 80 I N -1.175 119.478 120.570 0.139 0.000 2.076 80 I HA -0.533 3.631 4.170 -0.010 0.000 0.237 80 I C 1.905 178.142 176.117 0.202 0.000 1.059 80 I CA 3.547 64.872 61.300 0.041 0.000 1.317 80 I CB 0.027 37.971 38.000 -0.094 0.000 1.037 80 I HN -0.157 8.145 8.210 0.153 0.000 0.398 81 R N -1.456 119.212 120.500 0.280 0.000 2.185 81 R HA -0.402 4.276 4.340 0.563 0.000 0.247 81 R C 0.958 177.415 176.300 0.261 0.000 1.159 81 R CA 2.754 59.066 56.100 0.355 0.000 0.988 81 R CB -0.592 29.853 30.300 0.242 0.000 0.871 81 R HN -0.334 8.062 8.270 0.211 0.000 0.458 82 S N -1.335 114.490 115.700 0.209 0.000 2.393 82 S HA -0.234 4.314 4.470 0.130 0.000 0.235 82 S C 0.764 175.455 174.600 0.151 0.000 1.061 82 S CA 2.671 60.964 58.200 0.155 0.000 1.129 82 S CB 0.149 63.431 63.200 0.137 0.000 1.011 82 S HN -0.655 7.617 8.310 0.204 0.161 0.436 83 C N 0.073 119.489 119.300 0.193 0.000 2.225 83 C HA 0.285 4.815 4.460 0.118 0.000 0.328 83 C C -1.281 173.837 174.990 0.214 0.000 1.187 83 C CA -2.120 57.002 59.018 0.173 0.000 1.665 83 C CB 1.170 29.004 27.740 0.156 0.000 2.253 83 C HN -0.496 7.867 8.230 0.222 0.000 0.497 84 P HA 0.034 4.380 4.420 -0.124 0.000 0.230 84 P C -0.537 176.711 177.300 -0.088 0.000 1.158 84 P CA 1.437 64.512 63.100 -0.040 0.000 0.769 84 P CB 0.504 32.184 31.700 -0.034 0.000 0.807 85 S N -1.856 113.849 115.700 0.009 0.000 2.310 85 S HA -0.068 4.383 4.470 -0.031 0.000 0.205 85 S C -0.486 174.152 174.600 0.064 0.000 1.020 85 S CA 2.386 60.591 58.200 0.010 0.000 0.939 85 S CB 0.906 64.121 63.200 0.024 0.000 0.919 85 S HN -0.301 7.981 8.310 0.052 0.059 0.501 86 E N -1.045 119.231 120.200 0.127 0.000 2.390 86 E HA 0.602 5.282 4.350 0.246 -0.182 0.277 86 E C -1.383 175.319 176.600 0.170 0.000 0.939 86 E CA -1.755 54.744 56.400 0.166 0.000 0.769 86 E CB 3.406 33.153 29.700 0.078 0.000 1.251 86 E HN -0.658 7.768 8.360 0.109 0.000 0.450 87 I N -3.917 116.729 120.570 0.126 0.000 2.802 87 I HA 0.387 4.585 4.170 0.046 0.000 0.298 87 I C -1.961 174.123 176.117 -0.054 0.000 1.176 87 I CA -1.825 59.490 61.300 0.024 0.000 1.025 87 I CB 3.849 41.819 38.000 -0.051 0.000 1.243 87 I HN -0.077 8.206 8.210 0.121 0.000 0.424 88 I N 2.220 122.762 120.570 -0.047 0.000 2.359 88 I HA 0.138 4.261 4.170 -0.078 0.000 0.294 88 I C -1.065 175.006 176.117 -0.078 0.000 0.987 88 I CA -1.358 59.904 61.300 -0.063 0.000 1.225 88 I CB 0.350 38.328 38.000 -0.037 0.000 1.366 88 I HN 0.405 8.754 8.210 -0.023 -0.153 0.466 89 L N 3.671 124.837 121.223 -0.096 0.000 2.406 89 L HA 0.603 4.905 4.340 -0.063 0.000 0.272 89 L C -2.325 174.513 176.870 -0.054 0.000 0.980 89 L CA -1.338 53.456 54.840 -0.076 0.000 0.831 89 L CB 2.594 44.600 42.059 -0.088 0.000 1.253 89 L HN 0.415 8.580 8.230 -0.109 0.000 0.406 90 L N 4.795 125.996 121.223 -0.036 0.000 2.325 90 L HA 0.578 4.906 4.340 -0.019 0.000 0.279 90 L C -1.657 175.223 176.870 0.015 0.000 1.054 90 L CA -1.142 53.690 54.840 -0.015 0.000 0.804 90 L CB 2.813 44.864 42.059 -0.014 0.000 1.200 90 L HN 0.274 8.478 8.230 -0.045 0.000 0.436 91 V N -1.956 117.981 119.914 0.038 0.000 3.188 91 V HA 0.762 5.098 4.120 0.101 -0.156 0.305 91 V C -2.710 173.466 176.094 0.137 0.000 1.232 91 V CA -2.248 60.103 62.300 0.087 0.000 1.043 91 V CB 4.055 35.921 31.823 0.073 0.000 1.068 91 V HN -0.059 8.143 8.190 0.020 0.000 0.439 92 W N 2.255 123.549 121.300 -0.010 0.000 2.391 92 W HA 0.385 5.038 4.660 -0.012 0.000 0.311 92 W C -2.150 174.367 176.519 -0.003 0.000 1.087 92 W CA -1.288 56.052 57.345 -0.009 0.000 1.209 92 W CB 2.611 32.065 29.460 -0.010 0.000 1.273 92 W HN -0.345 8.009 8.180 0.290 0.000 0.482 93 R N 6.294 126.428 120.500 -0.610 0.000 2.744 93 R HA 0.378 4.602 4.340 -0.193 0.000 0.279 93 R C -2.556 173.366 176.300 -0.631 0.000 0.977 93 R CA -1.082 54.763 56.100 -0.425 0.000 0.906 93 R CB 4.184 34.348 30.300 -0.228 0.000 1.197 93 R HN -0.426 7.348 8.270 -0.825 0.000 0.463 94 V N 4.282 124.020 119.914 -0.293 0.000 2.328 94 V HA 0.102 4.030 4.120 -0.320 0.000 0.278 94 V C -0.803 175.215 176.094 -0.127 0.000 1.021 94 V CA -1.052 61.132 62.300 -0.194 0.000 0.838 94 V CB 1.164 32.993 31.823 0.012 0.000 0.999 94 V HN 0.197 8.300 8.190 -0.144 0.000 0.447 95 S N 8.296 123.909 115.700 -0.146 0.000 2.423 95 S HA -0.022 4.396 4.470 -0.087 0.000 0.302 95 S C -0.253 174.315 174.600 -0.053 0.000 1.143 95 S CA 0.780 58.923 58.200 -0.095 0.000 1.080 95 S CB -0.646 62.493 63.200 -0.102 0.000 1.081 95 S HN 0.439 8.630 8.310 -0.198 0.000 0.522 96 G N 6.021 114.800 108.800 -0.035 0.000 2.435 96 G HA2 0.192 4.141 3.960 -0.018 0.000 0.296 96 G HA3 0.192 4.146 3.960 -0.010 0.000 0.296 96 G C -2.825 172.068 174.900 -0.010 0.000 1.240 96 G CA -0.002 45.088 45.100 -0.017 0.000 0.872 96 G HN -0.851 7.417 8.290 -0.038 0.000 0.480 97 P HA 0.017 4.436 4.420 -0.002 0.000 0.239 97 P C -0.244 177.059 177.300 0.004 0.000 1.184 97 P CA -0.008 63.093 63.100 0.001 0.000 0.760 97 P CB 0.382 32.084 31.700 0.004 0.000 0.884 98 S N 0.906 116.609 115.700 0.005 0.000 3.712 98 S HA -0.249 4.232 4.470 0.018 0.000 0.442 98 S C 0.122 174.728 174.600 0.010 0.000 1.086 98 S CA 0.700 58.907 58.200 0.011 0.000 1.356 98 S CB 0.389 63.596 63.200 0.011 0.000 0.876 98 S HN -0.135 8.064 8.310 0.002 0.112 0.547 99 S N 7.539 123.246 115.700 0.012 0.000 2.661 99 S HA 0.049 4.523 4.470 0.008 0.000 0.265 99 S C -0.055 174.553 174.600 0.013 0.000 1.225 99 S CA -0.147 58.059 58.200 0.010 0.000 0.986 99 S CB 0.715 63.921 63.200 0.010 0.000 1.008 99 S HN 0.042 8.361 8.310 0.014 0.000 0.565 100 G N 0.000 108.807 108.800 0.012 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 100 G CA 0.000 45.108 45.100 0.013 0.000 0.502 100 G HN 0.000 8.296 8.290 0.010 0.000 0.925