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 1x4x_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPDQ CKPPQVTCRS ATCAQVNWEV PLSNGTDVTE YRLEWGGVEG DATA SEQUENCE SMQICYCGPG LSYEIKGLSP ATTYYCRVQA LSVVGAGPFS EVVACVTPPS DATA SEQUENCE SGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 0.586 116.284 115.700 -0.003 0.000 2.380 2 S HA -0.128 4.341 4.470 -0.002 0.000 0.229 2 S C 0.297 174.896 174.600 -0.002 0.000 1.043 2 S CA 1.749 59.948 58.200 -0.002 0.000 1.038 2 S CB 0.254 63.453 63.200 -0.002 0.000 0.872 2 S HN -0.063 8.245 8.310 -0.003 0.000 0.456 3 S N 1.437 117.136 115.700 -0.002 0.000 2.737 3 S HA 0.053 4.523 4.470 -0.001 0.000 0.269 3 S C -0.986 173.612 174.600 -0.002 0.000 1.150 3 S CA 0.358 58.557 58.200 -0.002 0.000 1.077 3 S CB 0.623 63.822 63.200 -0.002 0.000 1.075 3 S HN -0.396 7.907 8.310 -0.003 0.005 0.476 4 G N 4.883 113.682 108.800 -0.002 0.000 3.363 4 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.685 4 G HA3 -0.207 3.752 3.960 -0.003 0.000 0.685 4 G C -1.587 173.311 174.900 -0.003 0.000 1.199 4 G CA -0.793 44.306 45.100 -0.002 0.000 0.946 4 G HN 0.019 8.308 8.290 -0.001 0.000 0.558 5 S N 1.672 117.370 115.700 -0.002 0.000 2.580 5 S HA 0.033 4.501 4.470 -0.004 0.000 0.274 5 S C 0.120 174.717 174.600 -0.005 0.000 1.329 5 S CA -0.047 58.151 58.200 -0.003 0.000 1.036 5 S CB 0.959 64.158 63.200 -0.002 0.000 0.919 5 S HN 0.032 8.341 8.310 -0.002 0.000 0.515 6 S N 2.090 117.786 115.700 -0.007 0.000 2.541 6 S HA 0.155 4.619 4.470 -0.010 0.000 0.280 6 S C -0.839 173.752 174.600 -0.014 0.000 1.112 6 S CA 0.138 58.332 58.200 -0.011 0.000 0.925 6 S CB 1.298 64.490 63.200 -0.012 0.000 1.067 6 S HN -0.077 8.229 8.310 -0.007 0.000 0.479 7 G N 3.481 112.270 108.800 -0.018 0.000 2.697 7 G HA2 -0.067 3.874 3.960 -0.032 0.000 0.686 7 G HA3 -0.067 3.878 3.960 -0.026 0.000 0.686 7 G C -2.584 172.305 174.900 -0.020 0.000 1.179 7 G CA -1.087 43.998 45.100 -0.025 0.000 0.765 7 G HN -0.048 8.232 8.290 -0.017 0.000 0.649 8 P HA 0.022 4.439 4.420 -0.005 0.000 0.274 8 P C -1.345 175.950 177.300 -0.008 0.000 1.260 8 P CA -0.696 62.396 63.100 -0.013 0.000 0.793 8 P CB 1.138 32.827 31.700 -0.018 0.000 1.048 9 D N 0.008 120.411 120.400 0.004 0.000 2.354 9 D HA 0.082 4.725 4.640 0.005 0.000 0.247 9 D C -0.142 176.165 176.300 0.011 0.000 1.138 9 D CA -0.346 53.659 54.000 0.009 0.000 0.958 9 D CB 1.293 42.103 40.800 0.018 0.000 1.144 9 D HN 0.116 8.492 8.370 0.011 0.000 0.458 10 Q N -0.711 119.098 119.800 0.015 0.000 2.352 10 Q HA -0.268 4.078 4.340 0.009 0.000 0.326 10 Q C -0.741 175.279 176.000 0.033 0.000 1.135 10 Q CA 1.375 57.190 55.803 0.020 0.000 1.000 10 Q CB 0.613 29.368 28.738 0.029 0.000 1.237 10 Q HN 0.311 8.590 8.270 0.015 0.000 0.409 11 C N 4.567 123.888 119.300 0.035 0.000 2.330 11 C HA 0.086 4.590 4.460 0.073 0.000 0.344 11 C C -0.696 174.342 174.990 0.080 0.000 1.273 11 C CA -0.771 58.283 59.018 0.061 0.000 1.879 11 C CB 1.453 29.221 27.740 0.046 0.000 2.376 11 C HN 0.550 8.793 8.230 0.023 0.000 0.534 12 K N 5.318 125.775 120.400 0.095 0.000 2.258 12 K HA 0.080 4.450 4.320 0.083 0.000 0.264 12 K C -1.441 175.232 176.600 0.121 0.000 1.007 12 K CA -0.977 55.368 56.287 0.097 0.000 0.941 12 K CB -0.294 32.260 32.500 0.090 0.000 0.966 12 K HN 0.266 8.576 8.250 0.101 0.000 0.480 13 P HA 0.084 4.587 4.420 0.138 0.000 0.271 13 P C -1.388 176.004 177.300 0.154 0.000 1.216 13 P CA -1.436 61.741 63.100 0.128 0.000 0.771 13 P CB -0.682 31.079 31.700 0.103 0.000 0.864 14 P HA 0.087 4.769 4.420 0.252 -0.110 0.275 14 P C -1.275 176.130 177.300 0.176 0.000 1.270 14 P CA -0.884 62.362 63.100 0.244 0.000 0.791 14 P CB 1.280 33.197 31.700 0.361 0.000 1.089 15 Q N -0.199 119.696 119.800 0.158 0.000 2.348 15 Q HA 0.296 4.698 4.340 0.104 0.000 0.265 15 Q C -0.915 175.159 176.000 0.123 0.000 0.998 15 Q CA -0.973 54.896 55.803 0.111 0.000 0.831 15 Q CB 1.551 30.328 28.738 0.065 0.000 1.251 15 Q HN 0.186 8.451 8.270 0.172 0.108 0.456 16 V N 4.030 124.022 119.914 0.129 0.000 2.509 16 V HA 0.920 5.392 4.120 0.171 -0.249 0.284 16 V C 0.190 176.338 176.094 0.091 0.000 1.047 16 V CA -1.733 60.656 62.300 0.148 0.000 0.952 16 V CB 0.927 32.865 31.823 0.192 0.000 0.988 16 V HN 0.303 8.562 8.190 0.116 0.000 0.469 17 T N 9.050 123.646 114.554 0.069 0.000 3.068 17 T HA 0.342 4.714 4.350 0.036 0.000 0.364 17 T C -0.111 174.603 174.700 0.022 0.000 1.161 17 T CA -0.792 61.328 62.100 0.033 0.000 1.155 17 T CB 0.534 69.406 68.868 0.007 0.000 1.060 17 T HN 0.486 8.771 8.240 0.075 0.000 0.513 18 C N 6.665 125.987 119.300 0.037 0.000 2.550 18 C HA -0.174 4.427 4.460 0.029 -0.123 0.404 18 C C 0.379 175.369 174.990 -0.001 0.000 1.406 18 C CA 0.236 59.270 59.018 0.027 0.000 1.368 18 C CB 0.109 27.873 27.740 0.041 0.000 2.363 18 C HN 0.673 8.932 8.230 0.048 0.000 0.625 19 R N 3.497 123.982 120.500 -0.025 0.000 2.115 19 R HA -0.165 4.156 4.340 -0.031 0.000 0.230 19 R C -0.125 176.157 176.300 -0.030 0.000 1.111 19 R CA 1.343 57.420 56.100 -0.037 0.000 0.976 19 R CB 0.332 30.594 30.300 -0.065 0.000 0.870 19 R HN 0.340 8.589 8.270 -0.035 0.000 0.445 20 S N -4.580 111.104 115.700 -0.026 0.000 2.655 20 S HA 0.078 4.542 4.470 -0.010 0.000 0.266 20 S C -0.270 174.327 174.600 -0.004 0.000 1.149 20 S CA -0.856 57.334 58.200 -0.017 0.000 0.818 20 S CB 1.821 65.005 63.200 -0.027 0.000 1.130 20 S HN -0.692 7.580 8.310 -0.029 0.020 0.476 21 A N 1.737 124.560 122.820 0.005 0.000 1.948 21 A HA -0.254 4.088 4.320 0.036 0.000 0.220 21 A C 0.080 177.679 177.584 0.025 0.000 1.177 21 A CA 2.802 54.853 52.037 0.024 0.000 0.636 21 A CB 0.322 19.336 19.000 0.023 0.000 0.815 21 A HN 0.736 8.887 8.150 0.002 0.000 0.449 22 T N -8.499 106.053 114.554 -0.003 0.000 3.296 22 T HA 0.057 4.461 4.350 -0.008 -0.058 0.285 22 T C -1.842 172.813 174.700 -0.074 0.000 1.014 22 T CA -1.553 60.533 62.100 -0.023 0.000 0.920 22 T CB -0.749 68.111 68.868 -0.014 0.000 1.143 22 T HN -0.266 7.948 8.240 -0.011 0.019 0.522 23 C N 1.607 120.860 119.300 -0.078 0.000 2.698 23 C HA 0.502 4.978 4.460 -0.163 -0.113 0.309 23 C C -2.093 172.826 174.990 -0.117 0.000 1.186 23 C CA -0.704 58.243 59.018 -0.119 0.000 1.474 23 C CB 4.293 31.975 27.740 -0.096 0.000 2.020 23 C HN 0.030 8.043 8.230 -0.046 0.189 0.474 24 A N 2.874 125.583 122.820 -0.184 0.000 2.480 24 A HA 0.283 4.569 4.320 -0.057 0.000 0.289 24 A C -2.749 174.726 177.584 -0.181 0.000 1.044 24 A CA -0.437 51.516 52.037 -0.140 0.000 0.761 24 A CB 3.067 22.001 19.000 -0.110 0.000 1.289 24 A HN 0.964 8.969 8.150 -0.242 0.000 0.401 25 Q N 3.504 123.252 119.800 -0.086 0.000 2.235 25 Q HA 0.432 4.685 4.340 -0.145 0.000 0.256 25 Q C -1.555 174.462 176.000 0.028 0.000 0.951 25 Q CA -1.779 53.976 55.803 -0.080 0.000 0.890 25 Q CB 3.386 32.072 28.738 -0.088 0.000 1.279 25 Q HN -0.231 8.013 8.270 -0.044 0.000 0.444 26 V N 3.605 123.563 119.914 0.074 0.000 2.914 26 V HA 0.429 4.870 4.120 0.200 -0.201 0.314 26 V C -1.273 174.903 176.094 0.136 0.000 1.084 26 V CA -2.539 59.888 62.300 0.212 0.000 0.963 26 V CB 3.593 35.661 31.823 0.409 0.000 1.025 26 V HN 0.690 8.894 8.190 0.022 0.000 0.432 27 N N 1.813 120.610 118.700 0.162 0.000 2.406 27 N HA 0.473 5.114 4.740 -0.378 -0.128 0.283 27 N C -1.025 174.559 175.510 0.124 0.000 1.074 27 N CA -0.129 52.883 53.050 -0.063 0.000 0.916 27 N CB 4.478 42.893 38.487 -0.119 0.000 1.639 27 N HN 0.110 8.634 8.380 0.240 0.000 0.485 28 W N 1.805 123.096 121.300 -0.016 0.000 3.205 28 W HA 0.418 5.087 4.660 0.015 0.000 0.336 28 W C -2.496 173.991 176.519 -0.052 0.000 1.171 28 W CA -1.710 55.627 57.345 -0.013 0.000 1.035 28 W CB 1.332 30.794 29.460 0.004 0.000 1.500 28 W HN 0.645 8.284 8.180 -0.903 0.000 0.602 29 E N -2.424 117.921 120.200 0.242 0.000 2.458 29 E HA 0.272 4.610 4.350 -0.019 0.000 0.278 29 E C -1.596 175.136 176.600 0.220 0.000 1.004 29 E CA -1.057 55.409 56.400 0.110 0.000 0.823 29 E CB 3.544 33.277 29.700 0.055 0.000 1.396 29 E HN 0.099 8.687 8.360 0.380 0.000 0.463 30 V N 2.044 122.064 119.914 0.176 0.000 2.465 30 V HA 0.165 4.474 4.120 0.315 0.000 0.279 30 V C -1.181 174.997 176.094 0.141 0.000 1.045 30 V CA -2.177 60.258 62.300 0.225 0.000 0.938 30 V CB 0.167 32.129 31.823 0.232 0.000 0.986 30 V HN 0.103 8.359 8.190 0.109 0.000 0.467 31 P HA 0.088 4.555 4.420 0.078 0.000 0.275 31 P C -0.662 176.676 177.300 0.064 0.000 1.270 31 P CA -0.986 62.164 63.100 0.083 0.000 0.791 31 P CB 0.982 32.723 31.700 0.068 0.000 1.089 32 L N -0.029 121.223 121.223 0.047 0.000 2.449 32 L HA -0.027 4.335 4.340 0.038 0.000 0.266 32 L C -1.034 175.855 176.870 0.031 0.000 1.321 32 L CA 0.014 54.876 54.840 0.036 0.000 1.194 32 L CB -1.409 40.668 42.059 0.029 0.000 1.384 32 L HN 0.344 8.601 8.230 0.045 0.000 0.438 33 S N 4.213 119.934 115.700 0.035 0.000 2.448 33 S HA 0.248 4.729 4.470 0.018 0.000 0.320 33 S C -0.309 174.304 174.600 0.022 0.000 1.071 33 S CA -0.399 57.817 58.200 0.025 0.000 1.113 33 S CB 0.982 64.198 63.200 0.026 0.000 0.972 33 S HN -0.035 8.270 8.310 0.044 0.032 0.465 34 N N 5.410 124.120 118.700 0.016 0.000 2.420 34 N HA 0.013 4.763 4.740 0.017 0.000 0.185 34 N C 1.403 176.919 175.510 0.009 0.000 1.033 34 N CA 0.589 53.647 53.050 0.014 0.000 0.879 34 N CB -0.119 38.375 38.487 0.012 0.000 1.071 34 N HN 0.290 8.678 8.380 0.013 0.000 0.437 35 G N 1.499 110.302 108.800 0.006 0.000 2.866 35 G HA2 -0.228 3.734 3.960 0.002 0.000 0.207 35 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.207 35 G C 0.252 175.151 174.900 -0.000 0.000 1.402 35 G CA 0.129 45.230 45.100 0.002 0.000 0.830 35 G HN -0.063 8.230 8.290 0.006 0.000 0.644 36 T N 1.955 116.506 114.554 -0.005 0.000 2.897 36 T HA -0.042 4.302 4.350 -0.009 0.000 0.294 36 T C -0.891 173.803 174.700 -0.010 0.000 1.004 36 T CA 0.044 62.137 62.100 -0.011 0.000 1.106 36 T CB 0.671 69.528 68.868 -0.020 0.000 0.949 36 T HN -0.270 7.966 8.240 -0.006 0.000 0.520 37 D N 5.873 126.266 120.400 -0.011 0.000 2.277 37 D HA 0.176 4.819 4.640 0.005 0.000 0.250 37 D C -0.656 175.622 176.300 -0.036 0.000 1.032 37 D CA 0.002 53.998 54.000 -0.007 0.000 0.947 37 D CB 2.251 43.056 40.800 0.007 0.000 1.159 37 D HN 0.055 8.417 8.370 -0.012 0.000 0.460 38 V N 0.718 120.605 119.914 -0.046 0.000 2.614 38 V HA -0.043 4.109 4.120 -0.165 -0.131 0.291 38 V C 0.764 176.759 176.094 -0.165 0.000 1.049 38 V CA 1.476 63.684 62.300 -0.153 0.000 1.038 38 V CB 0.067 31.741 31.823 -0.248 0.000 0.980 38 V HN 0.318 8.508 8.190 -0.001 0.000 0.481 39 T N 5.928 120.361 114.554 -0.202 0.000 2.866 39 T HA -0.046 4.257 4.350 -0.079 0.000 0.250 39 T C -0.017 174.579 174.700 -0.173 0.000 1.033 39 T CA 1.415 63.431 62.100 -0.140 0.000 1.145 39 T CB 0.639 69.441 68.868 -0.110 0.000 0.866 39 T HN 0.782 8.889 8.240 -0.223 0.000 0.434 40 E N -1.046 118.964 120.200 -0.317 0.000 2.442 40 E HA 0.332 4.627 4.350 -0.092 0.000 0.271 40 E C -2.504 173.752 176.600 -0.575 0.000 1.002 40 E CA -1.238 55.002 56.400 -0.266 0.000 0.864 40 E CB 2.751 32.390 29.700 -0.102 0.000 1.573 40 E HN -0.736 7.409 8.360 -0.359 0.000 0.456 41 Y N -3.668 116.628 120.300 -0.006 0.000 2.354 41 Y HA 0.435 5.055 4.550 -0.127 -0.146 0.330 41 Y C -0.514 175.296 175.900 -0.150 0.000 1.011 41 Y CA -1.206 56.845 58.100 -0.082 0.000 1.099 41 Y CB 2.973 41.426 38.460 -0.013 0.000 1.179 41 Y HN -0.376 8.011 8.280 0.178 0.000 0.442 42 R N 3.929 124.384 120.500 -0.074 0.000 2.215 42 R HA 0.340 4.640 4.340 -0.066 0.000 0.337 42 R C -1.820 174.451 176.300 -0.048 0.000 1.010 42 R CA -0.884 55.179 56.100 -0.062 0.000 0.871 42 R CB 1.335 31.614 30.300 -0.035 0.000 1.134 42 R HN 0.032 8.227 8.270 -0.125 0.000 0.477 43 L N 7.010 128.188 121.223 -0.075 0.000 2.282 43 L HA 0.524 4.998 4.340 -0.056 -0.168 0.288 43 L C -2.022 174.888 176.870 0.067 0.000 1.033 43 L CA -1.165 53.633 54.840 -0.069 0.000 0.807 43 L CB 3.132 45.056 42.059 -0.226 0.000 1.209 43 L HN 0.352 8.548 8.230 -0.058 0.000 0.423 44 E N 6.884 127.162 120.200 0.132 0.000 2.183 44 E HA 0.781 5.392 4.350 0.140 -0.177 0.271 44 E C -2.059 174.684 176.600 0.238 0.000 0.919 44 E CA -1.212 55.274 56.400 0.142 0.000 0.781 44 E CB 2.983 32.715 29.700 0.053 0.000 1.140 44 E HN 0.304 8.751 8.360 0.144 0.000 0.402 45 W N 5.511 126.846 121.300 0.059 0.000 3.132 45 W HA 0.610 5.551 4.660 0.124 -0.207 0.337 45 W C -1.849 174.744 176.519 0.123 0.000 1.082 45 W CA -1.100 56.306 57.345 0.101 0.000 1.242 45 W CB 3.626 33.143 29.460 0.095 0.000 1.354 45 W HN 0.046 8.407 8.180 0.302 0.000 0.461 46 G N 4.278 113.147 108.800 0.115 0.000 2.695 46 G HA2 0.459 4.653 3.960 0.391 0.000 0.290 46 G HA3 0.459 4.710 3.960 0.148 -0.203 0.290 46 G C -1.587 173.448 174.900 0.224 0.000 1.410 46 G CA -0.392 44.848 45.100 0.233 0.000 0.844 46 G HN -0.494 7.679 8.290 -0.194 0.000 0.478 47 G N -0.652 108.306 108.800 0.264 0.000 2.586 47 G HA2 -0.309 3.727 3.960 0.126 0.000 0.218 47 G HA3 -0.309 3.692 3.960 0.068 0.000 0.218 47 G C -0.824 174.069 174.900 -0.013 0.000 1.216 47 G CA 1.930 47.095 45.100 0.109 0.000 0.786 47 G HN 0.477 8.919 8.290 0.253 0.000 0.583 48 V N -1.944 118.006 119.914 0.060 0.000 3.019 48 V HA 0.135 4.481 4.120 0.376 0.000 0.317 48 V C 0.297 176.365 176.094 -0.043 0.000 1.094 48 V CA -2.556 59.819 62.300 0.125 0.000 1.000 48 V CB 3.261 35.092 31.823 0.013 0.000 1.060 48 V HN -0.682 7.534 8.190 0.044 0.000 0.443 49 E N 5.493 125.334 120.200 -0.598 0.000 2.097 49 E HA -0.312 3.603 4.350 -0.724 0.000 0.196 49 E C 0.079 176.455 176.600 -0.374 0.000 1.000 49 E CA 3.340 59.230 56.400 -0.849 0.000 0.804 49 E CB -0.215 28.718 29.700 -1.279 0.000 0.740 49 E HN 0.444 8.328 8.360 -0.793 0.000 0.454 50 G N -2.101 106.536 108.800 -0.272 0.000 2.442 50 G HA2 -0.215 3.640 3.960 -0.175 0.000 0.219 50 G HA3 -0.215 3.664 3.960 -0.135 0.000 0.219 50 G C -0.464 174.366 174.900 -0.117 0.000 1.141 50 G CA 0.190 45.189 45.100 -0.168 0.000 0.763 50 G HN -0.029 8.085 8.290 -0.285 0.005 0.554 51 S N 1.212 116.860 115.700 -0.087 0.000 2.448 51 S HA 0.174 4.618 4.470 -0.042 0.000 0.320 51 S C -1.673 172.915 174.600 -0.020 0.000 1.071 51 S CA -0.419 57.758 58.200 -0.038 0.000 1.113 51 S CB 0.021 63.219 63.200 -0.004 0.000 0.972 51 S HN -0.499 7.632 8.310 -0.094 0.123 0.465 52 M N 5.267 124.851 119.600 -0.026 0.000 2.471 52 M HA 0.174 4.685 4.480 0.051 0.000 0.284 52 M C -2.500 173.801 176.300 0.002 0.000 1.203 52 M CA 0.314 55.612 55.300 -0.003 0.000 0.915 52 M CB 4.115 36.679 32.600 -0.061 0.000 1.734 52 M HN 0.353 8.620 8.290 -0.039 0.000 0.485 53 Q N -0.962 118.867 119.800 0.048 0.000 2.693 53 Q HA 0.322 4.748 4.340 0.016 -0.077 0.306 53 Q C -2.054 173.987 176.000 0.069 0.000 0.969 53 Q CA -1.988 53.841 55.803 0.044 0.000 0.757 53 Q CB 4.512 33.279 28.738 0.048 0.000 1.494 53 Q HN 0.169 8.494 8.270 0.093 0.000 0.459 54 I N 0.845 121.447 120.570 0.053 0.000 2.581 54 I HA -0.327 3.999 4.170 0.060 -0.119 0.285 54 I C 0.387 176.535 176.117 0.051 0.000 1.129 54 I CA 0.508 61.836 61.300 0.048 0.000 1.397 54 I CB -1.725 36.287 38.000 0.021 0.000 1.399 54 I HN 0.438 8.672 8.210 0.040 0.000 0.537 55 C N 8.015 127.353 119.300 0.063 0.000 2.513 55 C HA -0.032 4.472 4.460 0.074 0.000 0.292 55 C C -0.838 174.153 174.990 0.001 0.000 1.359 55 C CA 0.250 59.304 59.018 0.060 0.000 1.778 55 C CB 1.685 29.490 27.740 0.108 0.000 2.180 55 C HN 0.487 8.760 8.230 0.070 0.000 0.509 56 Y N -0.135 120.021 120.300 -0.240 0.000 2.504 56 Y HA 0.162 4.576 4.550 -0.228 0.000 0.344 56 Y C -3.227 172.561 175.900 -0.186 0.000 1.023 56 Y CA -0.537 57.358 58.100 -0.341 0.000 1.020 56 Y CB 2.895 40.784 38.460 -0.951 0.000 1.282 56 Y HN -0.454 7.821 8.280 -0.009 0.000 0.454 57 C N 4.644 123.404 119.300 -0.900 0.000 2.535 57 C HA 1.031 5.492 4.460 -0.355 -0.214 0.319 57 C C -1.440 173.115 174.990 -0.725 0.000 1.171 57 C CA -3.112 55.553 59.018 -0.588 0.000 1.394 57 C CB 2.920 30.494 27.740 -0.276 0.000 1.990 57 C HN 0.293 7.894 8.230 -1.048 0.000 0.466 58 G N 4.404 113.028 108.800 -0.293 0.000 2.328 58 G HA2 0.061 4.002 3.960 -0.031 0.000 0.299 58 G HA3 0.061 3.964 3.960 -0.094 0.000 0.299 58 G C -2.922 172.188 174.900 0.351 0.000 1.435 58 G CA 0.553 45.637 45.100 -0.027 0.000 0.865 58 G HN -0.346 7.894 8.290 -0.084 0.000 0.601 59 P HA -0.043 4.821 4.420 0.740 0.000 0.239 59 P C 0.057 177.615 177.300 0.429 0.000 1.184 59 P CA 0.062 63.457 63.100 0.492 0.000 0.760 59 P CB 0.192 32.058 31.700 0.275 0.000 0.884 60 G N -0.430 108.622 108.800 0.420 0.000 2.690 60 G HA2 -0.112 3.921 3.960 0.122 0.000 0.239 60 G HA3 -0.112 4.065 3.960 0.363 0.000 0.239 60 G C -0.864 174.079 174.900 0.072 0.000 1.233 60 G CA -0.308 44.950 45.100 0.263 0.000 0.847 60 G HN -0.438 8.058 8.290 0.492 0.089 0.588 61 L N -3.201 117.781 121.223 -0.402 0.000 2.717 61 L HA 0.153 3.634 4.340 -1.432 0.000 0.239 61 L C -1.013 174.717 176.870 -1.899 0.000 1.086 61 L CA 0.256 54.392 54.840 -1.173 0.000 0.897 61 L CB 0.359 41.989 42.059 -0.715 0.000 1.214 61 L HN 0.143 8.187 8.230 -0.309 0.000 0.508 62 S N -2.386 112.693 115.700 -1.035 0.000 2.500 62 S HA 0.329 4.273 4.470 -1.000 -0.075 0.301 62 S C -1.416 172.932 174.600 -0.420 0.000 1.092 62 S CA -1.630 56.105 58.200 -0.776 0.000 1.030 62 S CB 2.144 65.085 63.200 -0.432 0.000 1.031 62 S HN -0.929 7.010 8.310 -0.618 0.000 0.483 63 Y N 3.122 123.196 120.300 -0.376 0.000 2.470 63 Y HA 0.193 4.543 4.550 -0.333 0.000 0.341 63 Y C -2.956 172.845 175.900 -0.166 0.000 1.021 63 Y CA -0.424 57.520 58.100 -0.261 0.000 1.025 63 Y CB 4.426 42.745 38.460 -0.236 0.000 1.266 63 Y HN 0.136 8.380 8.280 -0.168 -0.065 0.448 64 E N 6.404 126.105 120.200 -0.832 0.000 2.166 64 E HA 0.168 4.308 4.350 -0.351 0.000 0.275 64 E C -1.904 174.253 176.600 -0.739 0.000 0.941 64 E CA -1.580 54.467 56.400 -0.588 0.000 0.784 64 E CB 2.339 31.784 29.700 -0.424 0.000 1.115 64 E HN 0.131 7.781 8.360 -1.184 0.000 0.399 65 I N 6.591 126.884 120.570 -0.462 0.000 2.460 65 I HA 0.200 4.152 4.170 -0.363 0.000 0.298 65 I C -1.439 174.453 176.117 -0.376 0.000 0.989 65 I CA -0.564 60.470 61.300 -0.443 0.000 1.173 65 I CB 2.584 40.149 38.000 -0.725 0.000 1.338 65 I HN 0.802 8.685 8.210 -0.378 0.100 0.456 66 K N 4.010 124.233 120.400 -0.295 0.000 2.469 66 K HA 0.439 4.748 4.320 -0.217 -0.119 0.268 66 K C -0.038 176.464 176.600 -0.164 0.000 1.027 66 K CA -1.240 54.921 56.287 -0.211 0.000 0.893 66 K CB 3.355 35.758 32.500 -0.160 0.000 1.460 66 K HN 0.203 8.295 8.250 -0.264 0.000 0.449 67 G N -0.541 108.194 108.800 -0.109 0.000 2.212 67 G HA2 -0.379 3.558 3.960 -0.038 0.000 0.255 67 G HA3 -0.379 3.551 3.960 -0.049 0.000 0.255 67 G C -0.975 173.896 174.900 -0.049 0.000 1.062 67 G CA 0.439 45.502 45.100 -0.060 0.000 0.815 67 G HN 0.301 8.530 8.290 -0.101 0.000 0.497 68 L N -1.951 119.227 121.223 -0.074 0.000 2.492 68 L HA 0.215 4.554 4.340 -0.001 0.000 0.263 68 L C -0.711 176.202 176.870 0.072 0.000 1.062 68 L CA -1.117 53.696 54.840 -0.044 0.000 0.817 68 L CB 1.711 43.639 42.059 -0.219 0.000 1.441 68 L HN -0.617 7.461 8.230 -0.093 0.096 0.493 69 S N 0.117 115.941 115.700 0.206 0.000 2.536 69 S HA 0.441 4.981 4.470 0.118 0.000 0.298 69 S C -2.675 172.050 174.600 0.207 0.000 1.083 69 S CA -2.050 56.265 58.200 0.191 0.000 0.995 69 S CB 1.653 64.971 63.200 0.198 0.000 1.058 69 S HN -0.128 8.389 8.310 0.345 0.000 0.488 70 P HA -0.089 4.549 4.420 0.111 -0.152 0.272 70 P C -0.479 176.877 177.300 0.093 0.000 1.230 70 P CA -0.187 62.974 63.100 0.102 0.000 0.788 70 P CB 0.599 32.336 31.700 0.061 0.000 0.949 71 A N -1.232 121.632 122.820 0.075 0.000 2.640 71 A HA -0.433 4.016 4.320 0.037 -0.107 0.300 71 A C -1.370 176.230 177.584 0.026 0.000 1.499 71 A CA 1.373 53.436 52.037 0.043 0.000 0.759 71 A CB -1.343 17.673 19.000 0.027 0.000 1.048 71 A HN 0.210 8.215 8.150 0.075 0.190 0.450 72 T N -0.133 114.449 114.554 0.046 0.000 2.928 72 T HA 0.232 4.508 4.350 -0.123 0.000 0.296 72 T C -0.990 173.567 174.700 -0.239 0.000 1.000 72 T CA -0.529 61.515 62.100 -0.094 0.000 0.989 72 T CB 2.756 71.578 68.868 -0.076 0.000 1.005 72 T HN -0.579 7.732 8.240 0.118 0.000 0.442 73 T N 8.178 122.516 114.554 -0.361 0.000 2.918 73 T HA 0.106 4.447 4.350 -0.258 -0.146 0.302 73 T C -1.229 173.014 174.700 -0.761 0.000 1.045 73 T CA 1.747 63.601 62.100 -0.410 0.000 1.114 73 T CB 0.713 69.397 68.868 -0.306 0.000 0.965 73 T HN 0.382 8.448 8.240 -0.289 0.000 0.540 74 Y N 0.716 120.708 120.300 -0.513 0.000 2.625 74 Y HA 0.672 5.250 4.550 -0.399 -0.266 0.338 74 Y C -1.428 173.821 175.900 -1.086 0.000 1.123 74 Y CA -1.749 55.973 58.100 -0.629 0.000 1.046 74 Y CB 4.655 42.844 38.460 -0.452 0.000 1.299 74 Y HN 0.612 8.503 8.280 -0.490 0.095 0.464 75 Y N -3.679 116.294 120.300 -0.544 0.000 2.553 75 Y HA 0.701 5.216 4.550 -0.364 -0.183 0.347 75 Y C -1.302 174.237 175.900 -0.602 0.000 1.019 75 Y CA -1.848 55.976 58.100 -0.461 0.000 1.032 75 Y CB 4.920 43.222 38.460 -0.264 0.000 1.284 75 Y HN -0.178 7.800 8.280 -0.503 0.000 0.466 76 C N -1.370 117.836 119.300 -0.156 0.000 2.782 76 C HA 1.158 5.871 4.460 0.017 -0.242 0.328 76 C C -1.955 173.082 174.990 0.079 0.000 1.145 76 C CA -2.838 56.179 59.018 -0.001 0.000 1.358 76 C CB 3.678 31.526 27.740 0.181 0.000 1.841 76 C HN 0.246 8.450 8.230 -0.044 0.000 0.477 77 R N 2.133 122.695 120.500 0.102 0.000 2.538 77 R HA 0.509 4.942 4.340 0.156 0.000 0.292 77 R C -2.442 174.006 176.300 0.247 0.000 1.008 77 R CA -1.533 54.662 56.100 0.158 0.000 0.896 77 R CB 3.278 33.607 30.300 0.048 0.000 1.187 77 R HN 0.367 8.703 8.270 0.111 0.000 0.440 78 V N 4.136 124.161 119.914 0.185 0.000 2.459 78 V HA 0.522 4.765 4.120 -0.044 -0.150 0.295 78 V C -2.071 173.982 176.094 -0.069 0.000 1.029 78 V CA -2.756 59.535 62.300 -0.015 0.000 0.874 78 V CB 3.717 35.396 31.823 -0.239 0.000 0.985 78 V HN -0.256 8.042 8.190 0.181 0.000 0.438 79 Q N 7.218 126.840 119.800 -0.296 0.000 2.413 79 Q HA 0.504 4.587 4.340 -0.428 0.000 0.276 79 Q C -2.085 173.726 176.000 -0.315 0.000 1.099 79 Q CA -2.472 53.000 55.803 -0.552 0.000 0.814 79 Q CB 4.054 31.941 28.738 -1.419 0.000 1.379 79 Q HN -0.368 7.761 8.270 -0.235 0.000 0.436 80 A N 2.061 124.726 122.820 -0.257 0.000 2.260 80 A HA 0.427 4.576 4.320 -0.285 0.000 0.314 80 A C -2.008 175.421 177.584 -0.258 0.000 1.257 80 A CA -1.438 50.463 52.037 -0.227 0.000 0.871 80 A CB 1.554 20.490 19.000 -0.107 0.000 1.166 80 A HN 0.648 8.638 8.150 -0.266 0.000 0.522 81 L N 4.344 125.387 121.223 -0.299 0.000 2.289 81 L HA 0.396 4.621 4.340 -0.192 0.000 0.285 81 L C -0.969 175.786 176.870 -0.192 0.000 1.049 81 L CA -0.474 54.232 54.840 -0.224 0.000 0.804 81 L CB 0.794 42.731 42.059 -0.205 0.000 1.195 81 L HN -0.249 7.742 8.230 -0.399 0.000 0.428 82 S N 2.010 117.629 115.700 -0.134 0.000 2.776 82 S HA 0.523 4.927 4.470 -0.110 0.000 0.306 82 S C 0.474 175.027 174.600 -0.078 0.000 1.114 82 S CA -2.009 56.131 58.200 -0.101 0.000 0.973 82 S CB 2.891 66.044 63.200 -0.077 0.000 1.250 82 S HN -0.436 7.800 8.310 -0.123 0.000 0.549 83 V N -6.458 113.422 119.914 -0.058 0.000 3.608 83 V HA 0.194 4.286 4.120 -0.048 0.000 0.269 83 V C 0.621 176.693 176.094 -0.037 0.000 1.245 83 V CA 1.750 64.024 62.300 -0.045 0.000 1.138 83 V CB 0.326 32.129 31.823 -0.035 0.000 0.841 83 V HN 0.257 8.415 8.190 -0.054 0.000 0.451 84 V N 0.701 120.592 119.914 -0.038 0.000 3.621 84 V HA 0.283 4.387 4.120 -0.027 0.000 0.263 84 V C -0.416 175.658 176.094 -0.034 0.000 1.272 84 V CA -1.265 61.016 62.300 -0.031 0.000 1.080 84 V CB 1.454 33.261 31.823 -0.027 0.000 0.816 84 V HN -0.558 7.551 8.190 -0.044 0.054 0.451 85 G N -1.036 107.737 108.800 -0.045 0.000 2.368 85 G HA2 -0.165 3.768 3.960 -0.045 0.000 0.301 85 G HA3 -0.165 3.772 3.960 -0.039 0.000 0.301 85 G C -2.660 172.200 174.900 -0.066 0.000 1.640 85 G CA -0.202 44.870 45.100 -0.047 0.000 0.941 85 G HN -0.737 7.521 8.290 -0.052 0.000 0.695 86 A N 0.684 123.459 122.820 -0.074 0.000 2.488 86 A HA -0.111 4.129 4.320 -0.133 0.000 0.249 86 A C 0.293 177.810 177.584 -0.112 0.000 1.083 86 A CA 0.351 52.322 52.037 -0.111 0.000 0.768 86 A CB 0.352 19.285 19.000 -0.111 0.000 1.017 86 A HN 0.165 8.278 8.150 -0.060 0.000 0.496 87 G N 2.847 111.559 108.800 -0.147 0.000 2.588 87 G HA2 0.251 4.162 3.960 -0.082 0.000 0.281 87 G HA3 0.251 4.140 3.960 -0.119 0.000 0.281 87 G C -2.008 172.794 174.900 -0.163 0.000 1.236 87 G CA -1.627 43.398 45.100 -0.125 0.000 0.969 87 G HN 0.003 8.190 8.290 -0.173 0.000 0.504 88 P HA -0.012 4.416 4.420 0.014 0.000 0.272 88 P C -1.340 175.896 177.300 -0.107 0.000 1.240 88 P CA -0.536 62.540 63.100 -0.040 0.000 0.791 88 P CB 0.898 32.607 31.700 0.016 0.000 0.978 89 F N -1.897 118.048 119.950 -0.009 0.000 2.368 89 F HA -0.051 4.469 4.527 -0.011 0.000 0.315 89 F C 1.041 176.843 175.800 0.004 0.000 1.145 89 F CA 0.296 58.291 58.000 -0.008 0.000 1.095 89 F CB 1.925 40.916 39.000 -0.016 0.000 1.286 89 F HN -0.080 8.402 8.300 0.303 0.000 0.530 90 S N -0.278 115.564 115.700 0.237 0.000 2.693 90 S HA 0.127 4.736 4.470 0.112 -0.072 0.276 90 S C -0.385 174.295 174.600 0.133 0.000 1.192 90 S CA -1.039 57.249 58.200 0.147 0.000 0.994 90 S CB 2.287 65.564 63.200 0.128 0.000 1.012 90 S HN -0.159 8.340 8.310 0.316 0.000 0.550 91 E N 1.767 122.024 120.200 0.096 0.000 2.491 91 E HA -0.204 4.183 4.350 0.062 0.000 0.250 91 E C -0.009 176.637 176.600 0.076 0.000 1.061 91 E CA 0.668 57.112 56.400 0.074 0.000 0.942 91 E CB -0.181 29.556 29.700 0.062 0.000 0.957 91 E HN 0.295 8.708 8.360 0.090 0.000 0.480 92 V N 6.302 126.251 119.914 0.057 0.000 2.555 92 V HA -0.354 3.941 4.120 0.065 -0.137 0.299 92 V C 0.283 176.437 176.094 0.100 0.000 1.012 92 V CA 1.480 63.819 62.300 0.064 0.000 1.180 92 V CB -0.166 31.667 31.823 0.017 0.000 0.887 92 V HN 0.200 8.413 8.190 0.038 0.000 0.476 93 V N 10.184 130.155 119.914 0.094 0.000 2.353 93 V HA 0.033 4.194 4.120 0.069 0.000 0.264 93 V C -1.329 174.774 176.094 0.014 0.000 1.049 93 V CA -0.316 62.025 62.300 0.068 0.000 0.896 93 V CB 0.212 32.080 31.823 0.074 0.000 1.025 93 V HN -0.286 7.958 8.190 0.089 0.000 0.475 94 A N 8.255 131.074 122.820 -0.001 0.000 2.340 94 A HA 0.675 4.860 4.320 -0.520 -0.177 0.268 94 A C -0.451 177.010 177.584 -0.206 0.000 1.100 94 A CA -0.852 51.047 52.037 -0.231 0.000 0.803 94 A CB 1.195 20.119 19.000 -0.127 0.000 1.043 94 A HN 0.326 8.505 8.150 0.049 0.000 0.488 95 C N 0.174 119.294 119.300 -0.300 0.000 3.090 95 C HA 0.335 4.751 4.460 -0.074 0.000 0.347 95 C C -2.269 172.674 174.990 -0.077 0.000 1.147 95 C CA -0.979 57.971 59.018 -0.114 0.000 1.305 95 C CB 3.015 30.750 27.740 -0.009 0.000 1.692 95 C HN 0.386 8.293 8.230 -0.537 0.000 0.506 96 V N 4.678 124.587 119.914 -0.008 0.000 2.487 96 V HA 0.324 4.652 4.120 0.051 -0.177 0.298 96 V C -0.031 176.118 176.094 0.092 0.000 1.028 96 V CA -1.361 60.957 62.300 0.031 0.000 0.860 96 V CB 2.632 34.443 31.823 -0.019 0.000 0.991 96 V HN 0.131 8.318 8.190 -0.004 0.000 0.427 97 T N 5.446 120.100 114.554 0.167 0.000 2.918 97 T HA 0.252 4.671 4.350 0.115 0.000 0.302 97 T C -1.434 173.317 174.700 0.086 0.000 1.045 97 T CA -2.783 59.401 62.100 0.140 0.000 1.114 97 T CB -0.249 68.733 68.868 0.190 0.000 0.965 97 T HN -0.068 8.321 8.240 0.247 0.000 0.540 98 P HA 0.187 4.628 4.420 0.035 0.000 0.272 98 P C -1.533 175.791 177.300 0.041 0.000 1.223 98 P CA -1.570 61.555 63.100 0.041 0.000 0.784 98 P CB -0.722 30.996 31.700 0.030 0.000 0.923 99 P HA 0.056 4.496 4.420 0.033 0.000 0.271 99 P C -0.564 176.750 177.300 0.024 0.000 1.220 99 P CA -0.164 62.953 63.100 0.028 0.000 0.768 99 P CB 0.611 32.323 31.700 0.020 0.000 0.848 100 S N 3.682 119.397 115.700 0.025 0.000 3.681 100 S HA 0.034 4.514 4.470 0.017 0.000 0.203 100 S C -0.056 174.554 174.600 0.016 0.000 1.408 100 S CA -1.181 57.031 58.200 0.020 0.000 0.942 100 S CB -1.238 61.975 63.200 0.022 0.000 1.437 100 S HN 0.271 8.599 8.310 0.029 0.000 0.482 101 S N 5.686 121.394 115.700 0.013 0.000 3.363 101 S HA 0.059 4.536 4.470 0.011 0.000 0.267 101 S C -0.220 174.385 174.600 0.008 0.000 1.288 101 S CA -0.446 57.761 58.200 0.010 0.000 0.948 101 S CB -0.894 62.312 63.200 0.009 0.000 1.397 101 S HN 0.016 8.287 8.310 0.013 0.046 0.493 102 G N 5.463 114.267 108.800 0.008 0.000 2.306 102 G HA2 -0.212 3.751 3.960 0.005 0.000 0.262 102 G HA3 -0.212 3.751 3.960 0.005 0.000 0.262 102 G C -3.175 171.728 174.900 0.005 0.000 1.263 102 G CA -0.676 44.428 45.100 0.006 0.000 1.088 102 G HN -0.599 7.696 8.290 0.009 0.000 0.489 103 P HA 0.192 4.613 4.420 0.002 0.000 0.000 103 P C -1.215 176.086 177.300 0.001 0.000 0.000 103 P CA -0.393 62.708 63.100 0.002 0.000 0.000 103 P CB 0.786 32.486 31.700 0.001 0.000 0.000 104 S N -3.454 112.245 115.700 -0.001 0.000 2.537 104 S HA 0.139 4.608 4.470 -0.002 0.000 0.271 104 S C -1.251 173.346 174.600 -0.005 0.000 1.148 104 S CA -0.566 57.633 58.200 -0.002 0.000 0.868 104 S CB 0.967 64.166 63.200 -0.002 0.000 1.115 104 S HN -0.328 7.981 8.310 -0.001 0.000 0.461 105 S N 4.566 120.262 115.700 -0.007 0.000 2.462 105 S HA 0.513 4.978 4.470 -0.009 0.000 0.294 105 S C 0.047 174.640 174.600 -0.013 0.000 1.144 105 S CA -0.673 57.521 58.200 -0.009 0.000 1.088 105 S CB 0.269 63.464 63.200 -0.009 0.000 1.009 105 S HN 0.212 8.518 8.310 -0.006 0.000 0.484 106 G N 0.000 108.791 108.800 -0.015 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 106 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 106 G HN 0.000 8.282 8.290 -0.013 0.000 0.925