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 1hzk_6_A DATA FIRST_RESID 1 DATA SEQUENCE APAFSVSPAS GLSDGQSVSV SVSGAAAGET YYIAQcAPVG GQDAcNPATA DATA SEQUENCE TSFTTDASGA ASFSFVVRKS YTGSTPEGTP VGSVDcATAA cNLGAGNSGL DATA SEQUENCE DLGHVALTFG 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 A HA 0.000 4.330 4.320 0.017 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 P HA 0.140 4.757 4.420 0.054 -0.164 0.277 2 P C -1.889 175.440 177.300 0.049 0.000 1.276 2 P CA -0.581 62.539 63.100 0.033 0.000 0.788 2 P CB 0.947 32.636 31.700 -0.019 0.000 1.114 3 A N -1.309 121.559 122.820 0.081 0.000 2.572 3 A HA 0.305 4.680 4.320 0.093 0.000 0.295 3 A C -2.302 175.396 177.584 0.191 0.000 1.072 3 A CA -0.252 51.845 52.037 0.101 0.000 0.691 3 A CB 3.342 22.378 19.000 0.060 0.000 1.291 3 A HN 0.142 8.349 8.150 0.095 0.000 0.404 4 F N 1.838 121.776 119.950 -0.022 0.000 2.653 4 F HA 0.360 4.858 4.527 -0.047 0.000 0.327 4 F C -1.866 173.904 175.800 -0.051 0.000 1.195 4 F CA -0.094 57.882 58.000 -0.039 0.000 0.993 4 F CB 2.616 41.597 39.000 -0.032 0.000 1.259 4 F HN 0.253 8.659 8.300 0.177 0.000 0.478 5 S N 5.939 121.265 115.700 -0.623 0.000 2.541 5 S HA 0.409 4.657 4.470 -0.370 0.000 0.271 5 S C -2.692 171.579 174.600 -0.548 0.000 1.133 5 S CA -0.375 57.549 58.200 -0.459 0.000 0.876 5 S CB 3.672 66.739 63.200 -0.221 0.000 1.105 5 S HN 0.269 8.171 8.310 -0.681 0.000 0.470 6 V N 3.415 123.089 119.914 -0.400 0.000 2.709 6 V HA 0.493 4.532 4.120 -0.372 -0.143 0.308 6 V C -0.999 174.974 176.094 -0.201 0.000 1.062 6 V CA -2.609 59.492 62.300 -0.332 0.000 0.901 6 V CB 2.950 34.581 31.823 -0.321 0.000 1.003 6 V HN 0.247 8.256 8.190 -0.301 0.000 0.425 7 S N 6.289 121.885 115.700 -0.174 0.000 2.335 7 S HA 0.063 4.467 4.470 -0.111 0.000 0.216 7 S C -0.788 173.750 174.600 -0.103 0.000 1.032 7 S CA 3.299 61.426 58.200 -0.122 0.000 1.000 7 S CB -0.908 62.225 63.200 -0.112 0.000 0.928 7 S HN -0.005 8.187 8.310 -0.196 0.000 0.434 8 P HA 0.031 4.399 4.420 -0.087 0.000 0.249 8 P C -1.695 175.551 177.300 -0.090 0.000 1.737 8 P CA -0.475 62.569 63.100 -0.093 0.000 1.128 8 P CB -1.522 30.123 31.700 -0.091 0.000 1.942 9 A N 2.211 124.983 122.820 -0.079 0.000 2.218 9 A HA 0.029 4.317 4.320 -0.052 0.000 0.209 9 A C -1.008 176.544 177.584 -0.054 0.000 1.168 9 A CA 0.796 52.798 52.037 -0.058 0.000 0.804 9 A CB 1.040 20.012 19.000 -0.047 0.000 0.834 9 A HN -0.054 8.020 8.150 -0.077 0.031 0.482 10 S N -5.037 110.614 115.700 -0.081 0.000 2.625 10 S HA 0.037 4.539 4.470 -0.096 -0.089 0.271 10 S C -0.734 173.780 174.600 -0.143 0.000 1.161 10 S CA -1.174 56.970 58.200 -0.094 0.000 0.820 10 S CB 2.416 65.585 63.200 -0.051 0.000 1.137 10 S HN -0.902 7.296 8.310 -0.086 0.060 0.470 11 G N 0.226 108.923 108.800 -0.171 0.000 2.333 11 G HA2 -0.225 3.638 3.960 -0.163 0.000 0.296 11 G HA3 -0.225 3.662 3.960 -0.123 0.000 0.296 11 G C -0.763 173.968 174.900 -0.281 0.000 1.059 11 G CA 0.710 45.701 45.100 -0.182 0.000 1.050 11 G HN 0.215 8.417 8.290 -0.147 0.000 0.508 12 L N -2.837 118.060 121.223 -0.543 0.000 2.376 12 L HA 0.250 4.393 4.340 -0.328 0.000 0.267 12 L C -1.004 175.486 176.870 -0.633 0.000 1.035 12 L CA -1.228 53.256 54.840 -0.594 0.000 0.800 12 L CB 2.144 43.764 42.059 -0.730 0.000 1.290 12 L HN -0.888 6.914 8.230 -0.714 0.000 0.462 13 S N -2.130 113.420 115.700 -0.251 0.000 2.546 13 S HA 0.134 4.769 4.470 0.274 0.000 0.274 13 S C -1.755 172.991 174.600 0.243 0.000 1.121 13 S CA -1.981 56.276 58.200 0.096 0.000 0.887 13 S CB 2.902 66.123 63.200 0.034 0.000 1.094 13 S HN -0.045 8.155 8.310 -0.183 0.000 0.474 14 D N 3.551 124.151 120.400 0.333 0.000 2.472 14 D HA -0.285 4.704 4.640 0.246 -0.202 0.248 14 D C 1.072 177.435 176.300 0.104 0.000 1.174 14 D CA 0.802 54.927 54.000 0.208 0.000 0.883 14 D CB -0.424 40.460 40.800 0.141 0.000 1.149 14 D HN 0.281 8.878 8.370 0.377 0.000 0.488 15 G N 4.983 113.823 108.800 0.066 0.000 2.336 15 G HA2 -0.551 3.407 3.960 -0.003 0.000 0.233 15 G HA3 -0.551 3.422 3.960 0.021 0.000 0.233 15 G C -0.273 174.625 174.900 -0.004 0.000 1.053 15 G CA -0.177 44.933 45.100 0.017 0.000 0.625 15 G HN 0.316 8.652 8.290 0.077 0.000 0.511 16 Q N 1.575 121.381 119.800 0.010 0.000 2.469 16 Q HA -0.172 4.157 4.340 -0.018 0.000 0.279 16 Q C -1.142 174.834 176.000 -0.040 0.000 1.097 16 Q CA 0.946 56.739 55.803 -0.017 0.000 0.951 16 Q CB 1.030 29.753 28.738 -0.024 0.000 1.297 16 Q HN -0.385 7.705 8.270 0.040 0.204 0.465 17 S N 0.114 115.787 115.700 -0.045 0.000 2.475 17 S HA 0.468 5.003 4.470 -0.082 -0.113 0.298 17 S C -0.468 174.107 174.600 -0.042 0.000 1.119 17 S CA -1.157 57.010 58.200 -0.054 0.000 1.085 17 S CB 1.085 64.258 63.200 -0.045 0.000 1.028 17 S HN 0.138 8.424 8.310 -0.039 0.000 0.489 18 V N 0.884 120.786 119.914 -0.020 0.000 3.267 18 V HA 0.505 4.595 4.120 -0.049 0.000 0.317 18 V C -1.364 174.697 176.094 -0.055 0.000 1.131 18 V CA -3.146 59.140 62.300 -0.024 0.000 1.031 18 V CB 2.290 34.132 31.823 0.031 0.000 1.159 18 V HN 0.298 8.379 8.190 -0.010 0.103 0.454 19 S N -0.399 115.235 115.700 -0.111 0.000 2.596 19 S HA 0.314 4.675 4.470 -0.181 0.000 0.318 19 S C -1.242 173.183 174.600 -0.292 0.000 1.097 19 S CA -1.147 56.945 58.200 -0.180 0.000 1.080 19 S CB 1.473 64.589 63.200 -0.141 0.000 0.991 19 S HN -0.135 8.110 8.310 -0.109 0.000 0.471 20 V N 5.552 125.183 119.914 -0.471 0.000 2.769 20 V HA 0.455 4.250 4.120 -0.542 0.000 0.312 20 V C -1.005 174.739 176.094 -0.583 0.000 1.058 20 V CA -1.688 60.235 62.300 -0.628 0.000 0.952 20 V CB 2.967 34.261 31.823 -0.883 0.000 1.019 20 V HN 0.129 7.997 8.190 -0.536 0.000 0.445 21 S N 4.539 119.951 115.700 -0.479 0.000 2.619 21 S HA 0.304 4.637 4.470 -0.228 0.000 0.280 21 S C -2.323 172.161 174.600 -0.194 0.000 1.150 21 S CA -0.425 57.609 58.200 -0.277 0.000 0.978 21 S CB 2.330 65.406 63.200 -0.207 0.000 1.041 21 S HN 0.127 8.099 8.310 -0.565 0.000 0.485 22 V N 4.374 124.261 119.914 -0.044 0.000 2.769 22 V HA 0.480 4.806 4.120 0.072 -0.163 0.312 22 V C -0.554 175.595 176.094 0.092 0.000 1.061 22 V CA -2.518 59.831 62.300 0.080 0.000 0.931 22 V CB 2.819 34.770 31.823 0.213 0.000 1.010 22 V HN -0.279 7.797 8.190 -0.011 0.107 0.433 23 S N 1.932 117.689 115.700 0.096 0.000 2.543 23 S HA 0.446 5.097 4.470 0.089 -0.128 0.271 23 S C -0.462 174.189 174.600 0.084 0.000 1.148 23 S CA -1.119 57.129 58.200 0.080 0.000 0.914 23 S CB 2.893 66.118 63.200 0.043 0.000 1.096 23 S HN -0.253 8.121 8.310 0.106 0.000 0.471 24 G N 2.940 111.791 108.800 0.085 0.000 2.698 24 G HA2 -0.274 3.722 3.960 0.060 0.000 0.200 24 G HA3 -0.274 3.889 3.960 0.067 -0.163 0.200 24 G C -1.238 173.720 174.900 0.098 0.000 2.083 24 G CA 0.018 45.163 45.100 0.075 0.000 1.629 24 G HN -0.020 8.321 8.290 0.086 0.000 0.565 25 A N 3.038 125.936 122.820 0.129 0.000 2.580 25 A HA -0.103 4.309 4.320 0.153 0.000 0.244 25 A C -1.062 176.629 177.584 0.178 0.000 1.045 25 A CA 0.908 53.058 52.037 0.188 0.000 0.761 25 A CB 0.200 19.391 19.000 0.317 0.000 0.962 25 A HN -0.067 8.156 8.150 0.120 0.000 0.512 26 A N 3.005 125.903 122.820 0.130 0.000 2.256 26 A HA 0.126 4.579 4.320 0.091 -0.079 0.318 26 A C 0.025 177.649 177.584 0.067 0.000 1.103 26 A CA -1.535 50.556 52.037 0.089 0.000 0.860 26 A CB 1.697 20.734 19.000 0.061 0.000 1.182 26 A HN -0.250 7.972 8.150 0.121 0.000 0.501 27 A N -0.102 122.741 122.820 0.039 0.000 2.603 27 A HA -0.371 3.941 4.320 -0.014 0.000 0.235 27 A C 0.595 178.169 177.584 -0.017 0.000 1.035 27 A CA 1.529 53.566 52.037 0.001 0.000 0.755 27 A CB -0.365 18.634 19.000 -0.001 0.000 0.954 27 A HN 0.015 8.190 8.150 0.042 0.000 0.511 28 G N 2.434 111.198 108.800 -0.059 0.000 2.183 28 G HA2 -0.202 3.718 3.960 -0.066 0.000 0.168 28 G HA3 -0.202 3.740 3.960 -0.030 0.000 0.168 28 G C -1.151 173.687 174.900 -0.103 0.000 1.008 28 G CA -0.292 44.771 45.100 -0.062 0.000 0.677 28 G HN 0.472 8.708 8.290 -0.091 0.000 0.498 29 E N 0.212 120.289 120.200 -0.206 0.000 2.287 29 E HA 0.356 4.544 4.350 -0.270 0.000 0.274 29 E C -1.846 174.186 176.600 -0.947 0.000 0.896 29 E CA -0.972 55.189 56.400 -0.398 0.000 0.788 29 E CB 3.265 32.888 29.700 -0.129 0.000 1.244 29 E HN -0.481 7.756 8.360 -0.206 0.000 0.408 30 T N 5.639 119.682 114.554 -0.852 0.000 2.767 30 T HA 0.503 4.334 4.350 -1.096 -0.139 0.284 30 T C -1.067 172.916 174.700 -1.195 0.000 0.973 30 T CA -0.914 60.574 62.100 -1.021 0.000 0.996 30 T CB 0.707 69.211 68.868 -0.606 0.000 0.927 30 T HN 0.226 8.150 8.240 -0.528 0.000 0.456 31 Y N 4.615 124.286 120.300 -1.049 0.000 2.654 31 Y HA 0.245 4.626 4.550 -0.282 0.000 0.327 31 Y C -1.614 173.613 175.900 -1.123 0.000 1.122 31 Y CA -2.463 55.129 58.100 -0.847 0.000 1.227 31 Y CB 2.405 40.429 38.460 -0.727 0.000 1.370 31 Y HN 0.091 7.230 8.280 -1.901 0.000 0.528 32 Y N -3.251 116.984 120.300 -0.109 0.000 2.332 32 Y HA 0.347 5.081 4.550 0.033 -0.164 0.326 32 Y C -0.599 175.385 175.900 0.141 0.000 0.978 32 Y CA -0.974 57.139 58.100 0.021 0.000 1.205 32 Y CB 1.581 40.041 38.460 0.000 0.000 1.131 32 Y HN 0.289 8.771 8.280 0.411 0.044 0.462 33 I N 5.539 126.344 120.570 0.391 0.000 2.287 33 I HA 0.465 4.863 4.170 0.078 -0.181 0.290 33 I C -2.180 173.939 176.117 0.004 0.000 1.069 33 I CA -1.543 59.855 61.300 0.163 0.000 1.237 33 I CB 0.594 38.691 38.000 0.162 0.000 1.418 33 I HN -0.197 8.303 8.210 0.482 0.000 0.481 34 A N 7.774 130.593 122.820 -0.002 0.000 2.532 34 A HA 0.550 4.969 4.320 0.166 0.000 0.290 34 A C -2.753 174.833 177.584 0.003 0.000 1.143 34 A CA -1.467 50.607 52.037 0.061 0.000 0.728 34 A CB 3.712 22.771 19.000 0.100 0.000 1.317 34 A HN 0.360 8.492 8.150 -0.029 0.000 0.414 35 Q N -2.055 117.747 119.800 0.003 0.000 2.248 35 Q HA 0.576 5.068 4.340 0.007 -0.148 0.263 35 Q C -0.936 175.020 176.000 -0.074 0.000 1.007 35 Q CA -1.218 54.562 55.803 -0.039 0.000 0.877 35 Q CB 3.471 32.167 28.738 -0.069 0.000 1.315 35 Q HN 0.100 8.375 8.270 0.009 0.000 0.454 36 c N -1.316 117.306 118.600 0.036 0.000 3.082 36 c HA 0.596 5.319 4.570 0.179 -0.046 0.324 36 c C -2.142 172.064 174.090 0.192 0.000 1.210 36 c CA -0.486 55.923 56.329 0.133 0.000 1.366 36 c CB 3.978 46.555 42.510 0.111 0.000 1.756 36 c HN 0.156 8.425 8.230 0.065 0.000 0.485 37 A N 0.026 122.991 122.820 0.243 0.000 2.602 37 A HA 0.713 5.116 4.320 0.138 0.000 0.290 37 A C -3.449 174.201 177.584 0.110 0.000 1.114 37 A CA -1.913 50.226 52.037 0.171 0.000 0.683 37 A CB 2.065 21.188 19.000 0.204 0.000 1.281 37 A HN 0.261 8.588 8.150 0.294 0.000 0.416 38 P HA 0.172 4.734 4.420 0.041 -0.117 0.279 38 P C -1.216 176.091 177.300 0.012 0.000 1.282 38 P CA -0.513 62.609 63.100 0.038 0.000 0.788 38 P CB 1.197 32.915 31.700 0.031 0.000 1.139 39 V N -5.147 114.768 119.914 0.000 0.000 2.575 39 V HA 0.398 4.496 4.120 -0.036 0.000 0.281 39 V C 0.902 176.986 176.094 -0.017 0.000 1.087 39 V CA -1.047 61.240 62.300 -0.021 0.000 1.193 39 V CB -0.124 31.684 31.823 -0.025 0.000 1.426 39 V HN -0.068 8.125 8.190 0.007 0.000 0.623 40 G N 2.015 110.808 108.800 -0.012 0.000 2.212 40 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.266 40 G HA3 -0.321 3.631 3.960 -0.013 0.000 0.266 40 G C -0.183 174.715 174.900 -0.004 0.000 0.978 40 G CA 0.421 45.515 45.100 -0.010 0.000 0.632 40 G HN 0.226 8.510 8.290 -0.010 0.000 0.537 41 G N -2.331 106.468 108.800 -0.001 0.000 4.308 41 G HA2 -0.056 3.905 3.960 0.003 0.000 0.198 41 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.198 41 G C -0.832 174.070 174.900 0.005 0.000 0.980 41 G CA 0.181 45.282 45.100 0.001 0.000 0.961 41 G HN -0.143 8.045 8.290 -0.001 0.101 0.318 42 Q N 1.777 121.580 119.800 0.004 0.000 2.179 42 Q HA 0.247 4.592 4.340 0.008 0.000 0.174 42 Q C -1.579 174.430 176.000 0.015 0.000 1.044 42 Q CA -0.872 54.936 55.803 0.008 0.000 1.105 42 Q CB 0.903 29.644 28.738 0.005 0.000 1.213 42 Q HN 0.165 8.435 8.270 0.000 0.000 0.574 43 D N -4.324 116.089 120.400 0.021 0.000 2.414 43 D HA 0.118 4.782 4.640 0.040 0.000 0.241 43 D C -1.401 174.927 176.300 0.046 0.000 1.008 43 D CA -1.225 52.797 54.000 0.037 0.000 1.001 43 D CB 2.215 43.037 40.800 0.037 0.000 1.277 43 D HN -0.015 8.367 8.370 0.019 0.000 0.538 44 A N -4.221 118.644 122.820 0.076 0.000 2.606 44 A HA 0.353 4.720 4.320 0.079 0.000 0.293 44 A C -2.535 175.148 177.584 0.165 0.000 1.082 44 A CA -0.833 51.265 52.037 0.101 0.000 0.685 44 A CB 2.710 21.757 19.000 0.079 0.000 1.284 44 A HN -0.187 8.016 8.150 0.088 0.000 0.408 45 c N -1.954 116.753 118.600 0.179 0.000 3.171 45 c HA 0.159 4.833 4.570 0.173 0.000 0.308 45 c C -1.719 172.496 174.090 0.208 0.000 1.334 45 c CA -0.143 56.289 56.329 0.172 0.000 1.473 45 c CB 4.721 47.289 42.510 0.096 0.000 1.866 45 c HN 0.092 8.483 8.230 0.154 -0.069 0.465 46 N N 2.062 120.816 118.700 0.090 0.000 2.430 46 N HA 0.418 5.280 4.740 0.202 0.000 0.265 46 N C -1.123 174.446 175.510 0.098 0.000 1.100 46 N CA -0.698 52.394 53.050 0.070 0.000 0.961 46 N CB 1.014 39.430 38.487 -0.119 0.000 1.075 46 N HN -0.383 8.008 8.380 0.018 0.000 0.478 47 P HA -0.063 4.406 4.420 0.082 0.000 0.209 47 P C 0.714 178.070 177.300 0.093 0.000 1.196 47 P CA 0.938 64.094 63.100 0.094 0.000 0.906 47 P CB 0.671 32.423 31.700 0.087 0.000 0.754 48 A N -0.588 122.286 122.820 0.091 0.000 1.835 48 A HA -0.315 4.052 4.320 0.077 0.000 0.215 48 A C 1.006 178.647 177.584 0.094 0.000 1.199 48 A CA 2.199 54.286 52.037 0.083 0.000 0.615 48 A CB -0.676 18.368 19.000 0.073 0.000 0.838 48 A HN 0.243 8.451 8.150 0.095 0.000 0.444 49 T N -4.316 110.292 114.554 0.091 0.000 2.848 49 T HA -0.347 4.052 4.350 0.082 0.000 0.269 49 T C -0.215 174.586 174.700 0.168 0.000 1.081 49 T CA 1.578 63.738 62.100 0.099 0.000 1.125 49 T CB -0.196 68.707 68.868 0.057 0.000 0.848 49 T HN -0.180 8.113 8.240 0.089 0.000 0.503 50 A N 2.669 125.579 122.820 0.151 0.000 2.496 50 A HA -0.141 4.305 4.320 0.210 0.000 0.278 50 A C -0.491 177.222 177.584 0.216 0.000 1.137 50 A CA 0.609 52.758 52.037 0.188 0.000 0.805 50 A CB -0.634 18.455 19.000 0.147 0.000 1.077 50 A HN -0.804 7.247 8.150 0.120 0.171 0.513 51 T N 3.305 118.016 114.554 0.262 0.000 2.855 51 T HA 0.155 4.605 4.350 0.166 0.000 0.281 51 T C -0.940 173.864 174.700 0.173 0.000 1.007 51 T CA -1.352 60.878 62.100 0.217 0.000 1.009 51 T CB 1.641 70.666 68.868 0.262 0.000 0.983 51 T HN -0.325 8.105 8.240 0.315 0.000 0.455 52 S N 7.418 123.115 115.700 -0.006 0.000 2.438 52 S HA 0.577 4.883 4.470 -0.548 -0.165 0.316 52 S C -0.635 173.762 174.600 -0.338 0.000 1.084 52 S CA -1.062 56.872 58.200 -0.443 0.000 1.107 52 S CB 1.027 63.745 63.200 -0.804 0.000 0.981 52 S HN 0.095 8.414 8.310 0.014 0.000 0.466 53 F N 2.359 122.107 119.950 -0.337 0.000 2.535 53 F HA 0.392 4.738 4.527 -0.301 0.000 0.367 53 F C -1.996 173.598 175.800 -0.342 0.000 1.096 53 F CA -1.676 56.133 58.000 -0.317 0.000 1.088 53 F CB 1.100 39.885 39.000 -0.358 0.000 1.387 53 F HN 0.138 8.048 8.300 -0.650 0.000 0.494 54 T N -0.693 113.800 114.554 -0.102 0.000 2.909 54 T HA 0.594 4.739 4.350 -0.603 -0.157 0.299 54 T C 0.462 175.183 174.700 0.035 0.000 1.073 54 T CA -1.143 60.805 62.100 -0.253 0.000 0.999 54 T CB 3.273 71.999 68.868 -0.237 0.000 1.098 54 T HN -0.146 8.151 8.240 0.095 0.000 0.477 55 T N 2.255 116.815 114.554 0.011 0.000 3.244 55 T HA -0.254 4.264 4.350 0.279 0.000 0.422 55 T C -0.757 173.987 174.700 0.073 0.000 1.121 55 T CA 0.900 63.093 62.100 0.156 0.000 1.112 55 T CB 0.587 69.555 68.868 0.167 0.000 1.369 55 T HN 0.000 8.119 8.240 -0.201 0.000 0.513 56 D N -0.989 119.454 120.400 0.072 0.000 3.009 56 D HA 0.174 4.825 4.640 0.019 0.000 0.318 56 D C -0.733 175.587 176.300 0.034 0.000 1.273 56 D CA -0.595 53.428 54.000 0.039 0.000 1.001 56 D CB 2.254 43.082 40.800 0.046 0.000 1.411 56 D HN -0.048 8.379 8.370 0.096 0.000 0.577 57 A N 0.270 123.105 122.820 0.025 0.000 1.877 57 A HA -0.170 4.161 4.320 0.018 0.000 0.216 57 A C 1.197 178.799 177.584 0.031 0.000 1.186 57 A CA 3.210 55.260 52.037 0.022 0.000 0.620 57 A CB -0.511 18.499 19.000 0.017 0.000 0.822 57 A HN 0.485 8.648 8.150 0.022 0.000 0.443 58 S N -3.929 111.792 115.700 0.036 0.000 2.671 58 S HA -0.014 4.477 4.470 0.035 0.000 0.220 58 S C 0.623 175.257 174.600 0.056 0.000 0.951 58 S CA -1.063 57.161 58.200 0.040 0.000 0.932 58 S CB -0.388 62.833 63.200 0.035 0.000 0.777 58 S HN -0.206 8.125 8.310 0.035 0.000 0.508 59 G N 1.158 109.999 108.800 0.068 0.000 2.283 59 G HA2 -0.461 3.673 3.960 0.113 0.000 0.280 59 G HA3 -0.461 3.551 3.960 0.100 0.008 0.280 59 G C -1.882 173.090 174.900 0.120 0.000 1.029 59 G CA 0.509 45.670 45.100 0.102 0.000 0.840 59 G HN -0.208 7.869 8.290 0.058 0.248 0.505 60 A N -1.396 121.485 122.820 0.102 0.000 2.273 60 A HA 0.488 5.038 4.320 0.109 -0.164 0.315 60 A C -1.634 176.027 177.584 0.128 0.000 1.256 60 A CA -1.476 50.623 52.037 0.103 0.000 0.851 60 A CB 1.658 20.699 19.000 0.067 0.000 1.172 60 A HN -0.718 7.457 8.150 0.084 0.025 0.508 61 A N 5.574 128.496 122.820 0.169 0.000 2.786 61 A HA 0.309 4.729 4.320 0.166 0.000 0.346 61 A C -1.692 176.061 177.584 0.281 0.000 1.265 61 A CA -1.090 51.072 52.037 0.209 0.000 0.858 61 A CB 0.532 19.692 19.000 0.268 0.000 1.118 61 A HN -0.130 8.010 8.150 0.169 0.112 0.482 62 S N 3.123 118.966 115.700 0.239 0.000 2.456 62 S HA 0.471 5.040 4.470 -0.074 -0.143 0.316 62 S C -1.008 173.742 174.600 0.250 0.000 1.089 62 S CA -0.323 57.943 58.200 0.110 0.000 1.101 62 S CB 0.725 63.933 63.200 0.013 0.000 0.995 62 S HN 0.035 8.455 8.310 0.182 0.000 0.468 63 F N 2.732 122.624 119.950 -0.097 0.000 2.831 63 F HA 0.364 4.868 4.527 -0.038 0.000 0.318 63 F C -2.233 173.551 175.800 -0.026 0.000 1.174 63 F CA -1.828 56.140 58.000 -0.053 0.000 0.918 63 F CB 0.740 39.708 39.000 -0.052 0.000 1.364 63 F HN 0.138 7.956 8.300 -0.803 0.000 0.475 64 S N 0.235 116.002 115.700 0.112 0.000 2.525 64 S HA 0.381 4.935 4.470 -0.076 -0.130 0.278 64 S C -1.457 173.247 174.600 0.174 0.000 1.234 64 S CA -1.065 57.155 58.200 0.033 0.000 1.058 64 S CB 0.515 63.747 63.200 0.053 0.000 0.983 64 S HN -0.004 8.457 8.310 0.252 0.000 0.495 65 F N 6.370 126.266 119.950 -0.089 0.000 2.661 65 F HA 0.407 5.000 4.527 0.110 0.000 0.347 65 F C -2.550 173.250 175.800 0.001 0.000 1.086 65 F CA -2.129 55.870 58.000 -0.001 0.000 1.016 65 F CB 3.607 42.556 39.000 -0.085 0.000 1.368 65 F HN 0.228 8.573 8.300 0.076 0.000 0.505 66 V N -0.125 119.028 119.914 -1.268 0.000 2.960 66 V HA 0.470 4.516 4.120 -0.318 -0.117 0.315 66 V C -1.300 174.463 176.094 -0.550 0.000 1.087 66 V CA -1.463 60.438 62.300 -0.666 0.000 0.982 66 V CB 3.389 34.891 31.823 -0.535 0.000 1.039 66 V HN 0.028 6.377 8.190 -3.069 0.000 0.437 67 V N -2.271 117.551 119.914 -0.154 0.000 2.569 67 V HA 0.418 4.592 4.120 0.090 0.000 0.301 67 V C -1.406 174.773 176.094 0.142 0.000 1.044 67 V CA -1.671 60.667 62.300 0.064 0.000 0.874 67 V CB 3.082 34.986 31.823 0.137 0.000 1.002 67 V HN 0.209 8.329 8.190 -0.117 0.000 0.424 68 R N 6.062 126.657 120.500 0.159 0.000 2.393 68 R HA 0.314 4.755 4.340 0.168 0.000 0.315 68 R C -0.758 175.645 176.300 0.172 0.000 0.952 68 R CA -1.814 54.389 56.100 0.170 0.000 0.842 68 R CB 1.419 31.792 30.300 0.122 0.000 1.163 68 R HN 0.178 8.520 8.270 0.121 0.000 0.450 69 K N 3.046 123.476 120.400 0.050 0.000 2.001 69 K HA -0.335 3.249 4.320 -1.226 0.000 0.214 69 K C -0.288 176.205 176.600 -0.178 0.000 1.050 69 K CA 2.901 58.904 56.287 -0.473 0.000 0.934 69 K CB 0.195 32.453 32.500 -0.403 0.000 0.718 69 K HN 0.406 8.752 8.250 0.159 0.000 0.443 70 S N -2.834 112.831 115.700 -0.059 0.000 2.437 70 S HA 0.336 4.836 4.470 -0.142 -0.116 0.305 70 S C -1.130 173.499 174.600 0.049 0.000 1.109 70 S CA -0.897 57.264 58.200 -0.065 0.000 1.099 70 S CB 0.811 63.955 63.200 -0.093 0.000 1.004 70 S HN -0.528 7.759 8.310 -0.039 0.000 0.475 71 Y N -0.057 120.225 120.300 -0.030 0.000 2.615 71 Y HA 0.292 4.841 4.550 -0.002 0.000 0.341 71 Y C -1.842 174.060 175.900 0.004 0.000 1.089 71 Y CA -2.392 55.707 58.100 -0.002 0.000 1.049 71 Y CB 1.688 40.160 38.460 0.019 0.000 1.296 71 Y HN -0.076 7.841 8.280 -0.605 0.000 0.470 72 T N 2.250 116.881 114.554 0.129 0.000 2.817 72 T HA -0.158 4.155 4.350 -0.062 0.000 0.295 72 T C -0.194 174.573 174.700 0.112 0.000 0.958 72 T CA 1.631 63.757 62.100 0.043 0.000 1.157 72 T CB -0.333 68.591 68.868 0.093 0.000 0.898 72 T HN 0.183 8.558 8.240 0.224 0.000 0.536 73 G N 3.153 111.918 108.800 -0.057 0.000 2.488 73 G HA2 0.594 4.868 3.960 0.307 0.000 0.318 73 G HA3 0.594 4.523 3.960 -0.052 0.000 0.318 73 G C -2.025 172.920 174.900 0.075 0.000 1.188 73 G CA -1.543 43.591 45.100 0.058 0.000 0.944 73 G HN -0.128 8.083 8.290 -0.132 0.000 0.495 74 S N -1.608 114.150 115.700 0.098 0.000 2.602 74 S HA 0.060 4.641 4.470 0.041 -0.087 0.301 74 S C -0.110 174.527 174.600 0.061 0.000 1.091 74 S CA -0.101 58.136 58.200 0.063 0.000 0.895 74 S CB 2.030 65.270 63.200 0.067 0.000 1.090 74 S HN -0.393 8.086 8.310 0.136 -0.087 0.449 75 T N 1.612 116.190 114.554 0.040 0.000 2.898 75 T HA -0.047 4.325 4.350 0.037 0.000 0.331 75 T C -0.437 174.282 174.700 0.032 0.000 1.085 75 T CA -0.481 61.639 62.100 0.033 0.000 1.129 75 T CB -0.200 68.680 68.868 0.020 0.000 1.054 75 T HN 0.008 8.267 8.240 0.031 0.000 0.540 76 P HA 0.022 4.453 4.420 0.017 0.000 0.242 76 P C -0.602 176.696 177.300 -0.003 0.000 1.197 76 P CA 1.075 64.182 63.100 0.012 0.000 0.765 76 P CB 0.235 31.939 31.700 0.007 0.000 0.936 77 E N -1.364 118.837 120.200 0.002 0.000 2.079 77 E HA -0.010 4.333 4.350 -0.012 0.000 0.191 77 E C 0.687 177.287 176.600 -0.001 0.000 0.961 77 E CA 0.998 57.395 56.400 -0.004 0.000 0.823 77 E CB 0.723 30.422 29.700 -0.002 0.000 0.789 77 E HN -0.019 8.255 8.360 0.009 0.091 0.459 78 G N -3.306 105.498 108.800 0.007 0.000 3.827 78 G HA2 -0.093 3.874 3.960 0.012 0.000 0.218 78 G HA3 -0.093 3.870 3.960 0.006 0.000 0.218 78 G C -0.019 174.888 174.900 0.012 0.000 0.892 78 G CA 0.077 45.183 45.100 0.009 0.000 0.857 78 G HN -0.689 7.606 8.290 0.009 0.000 0.508 79 T N 5.785 120.346 114.554 0.010 0.000 2.870 79 T HA 0.225 4.580 4.350 0.009 0.000 0.300 79 T C -2.242 172.466 174.700 0.014 0.000 0.989 79 T CA -1.254 60.852 62.100 0.010 0.000 1.139 79 T CB 0.422 69.295 68.868 0.007 0.000 0.920 79 T HN -0.517 7.728 8.240 0.009 0.000 0.537 80 P HA 0.026 4.459 4.420 0.021 0.000 0.275 80 P C -1.481 175.824 177.300 0.009 0.000 1.227 80 P CA -0.473 62.636 63.100 0.014 0.000 0.781 80 P CB 0.848 32.555 31.700 0.012 0.000 0.906 81 V N 1.549 121.468 119.914 0.008 0.000 3.477 81 V HA 0.166 4.285 4.120 -0.002 0.000 0.297 81 V C -0.352 175.734 176.094 -0.015 0.000 1.433 81 V CA -0.935 61.364 62.300 -0.002 0.000 1.052 81 V CB 0.995 32.820 31.823 0.003 0.000 0.895 81 V HN 0.230 8.428 8.190 0.013 0.000 0.438 82 G N -0.150 108.640 108.800 -0.016 0.000 2.428 82 G HA2 -0.191 3.756 3.960 -0.022 0.000 0.202 82 G HA3 -0.191 3.748 3.960 -0.035 0.000 0.202 82 G C -2.168 172.699 174.900 -0.055 0.000 1.247 82 G CA -0.646 44.436 45.100 -0.031 0.000 1.020 82 G HN -0.633 7.653 8.290 -0.005 0.000 0.529 83 S N 1.746 117.397 115.700 -0.082 0.000 2.730 83 S HA 0.136 4.591 4.470 -0.147 -0.073 0.284 83 S C -0.710 173.755 174.600 -0.225 0.000 1.153 83 S CA -0.336 57.777 58.200 -0.144 0.000 0.995 83 S CB 1.593 64.726 63.200 -0.112 0.000 1.058 83 S HN 0.004 8.273 8.310 -0.069 0.000 0.552 84 V N 0.020 119.699 119.914 -0.391 0.000 3.049 84 V HA 0.184 4.143 4.120 -0.268 0.000 0.309 84 V C -2.698 173.144 176.094 -0.420 0.000 1.148 84 V CA -0.975 61.063 62.300 -0.438 0.000 0.990 84 V CB 4.101 35.514 31.823 -0.684 0.000 1.039 84 V HN 0.327 8.248 8.190 -0.448 0.000 0.430 85 D N 0.753 120.995 120.400 -0.262 0.000 2.787 85 D HA 0.302 4.814 4.640 -0.213 0.000 0.246 85 D C -1.008 175.198 176.300 -0.156 0.000 1.150 85 D CA -0.201 53.681 54.000 -0.197 0.000 0.864 85 D CB 3.228 43.943 40.800 -0.141 0.000 1.481 85 D HN 0.281 8.527 8.370 -0.207 0.000 0.509 86 c N 2.396 120.878 118.600 -0.196 0.000 2.319 86 c HA 0.129 4.649 4.570 -0.083 0.000 0.350 86 c C 0.435 174.388 174.090 -0.228 0.000 1.326 86 c CA -0.614 55.595 56.329 -0.200 0.000 1.737 86 c CB -2.325 39.985 42.510 -0.334 0.000 1.988 86 c HN 0.265 8.239 8.230 -0.240 0.112 0.582 87 A N 1.343 124.069 122.820 -0.155 0.000 1.859 87 A HA -0.067 4.198 4.320 -0.092 0.000 0.212 87 A C 0.929 178.496 177.584 -0.028 0.000 1.238 87 A CA 2.348 54.331 52.037 -0.089 0.000 0.613 87 A CB 0.030 18.985 19.000 -0.075 0.000 0.904 87 A HN -0.415 7.544 8.150 -0.140 0.107 0.457 88 T N -1.987 112.551 114.554 -0.027 0.000 3.054 88 T HA -0.038 4.315 4.350 0.005 0.000 0.259 88 T C -0.066 174.637 174.700 0.004 0.000 1.092 88 T CA 0.280 62.377 62.100 -0.005 0.000 1.121 88 T CB 0.490 69.351 68.868 -0.011 0.000 0.912 88 T HN 0.014 8.228 8.240 -0.043 0.000 0.489 89 A N 1.134 123.952 122.820 -0.003 0.000 2.352 89 A HA 0.175 4.508 4.320 0.023 0.000 0.299 89 A C -1.949 175.657 177.584 0.038 0.000 1.160 89 A CA -0.787 51.259 52.037 0.016 0.000 0.933 89 A CB 1.777 20.782 19.000 0.007 0.000 1.387 89 A HN -0.365 7.772 8.150 -0.023 0.000 0.487 90 A N -1.841 121.015 122.820 0.061 0.000 2.374 90 A HA 0.298 4.686 4.320 0.115 0.000 0.317 90 A C -1.533 176.120 177.584 0.115 0.000 1.094 90 A CA -0.859 51.237 52.037 0.097 0.000 0.765 90 A CB 2.323 21.380 19.000 0.094 0.000 1.268 90 A HN 0.062 8.245 8.150 0.055 0.000 0.438 91 c N -1.207 117.485 118.600 0.153 0.000 2.441 91 c HA 0.757 5.524 4.570 0.151 -0.106 0.318 91 c C -0.846 173.341 174.090 0.161 0.000 1.222 91 c CA -2.534 53.894 56.329 0.166 0.000 1.474 91 c CB 1.151 43.787 42.510 0.211 0.000 2.125 91 c HN 0.460 8.799 8.230 0.183 0.000 0.479 92 N N 1.065 119.851 118.700 0.144 0.000 2.487 92 N HA 0.271 5.095 4.740 0.141 0.000 0.292 92 N C -1.955 173.622 175.510 0.113 0.000 1.108 92 N CA -0.560 52.576 53.050 0.143 0.000 0.956 92 N CB 2.776 41.364 38.487 0.169 0.000 1.176 92 N HN 0.113 8.577 8.380 0.140 0.000 0.484 93 L N 3.336 124.612 121.223 0.089 0.000 2.276 93 L HA 0.527 5.012 4.340 0.001 -0.145 0.286 93 L C -1.565 175.227 176.870 -0.131 0.000 1.024 93 L CA -1.194 53.656 54.840 0.017 0.000 0.826 93 L CB 2.025 44.120 42.059 0.061 0.000 1.211 93 L HN -0.280 8.019 8.230 0.113 0.000 0.422 94 G N 4.613 113.173 108.800 -0.400 0.000 2.432 94 G HA2 0.735 4.076 3.960 -1.256 0.000 0.331 94 G HA3 0.735 3.416 3.960 -2.130 0.000 0.331 94 G C -3.062 171.412 174.900 -0.709 0.000 1.170 94 G CA -1.717 42.682 45.100 -1.168 0.000 0.943 94 G HN 0.002 8.147 8.290 -0.242 0.000 0.483 95 A N 0.617 122.886 122.820 -0.919 0.000 2.466 95 A HA 1.024 5.467 4.320 -0.098 -0.182 0.291 95 A C -1.737 175.690 177.584 -0.262 0.000 1.234 95 A CA -1.779 50.020 52.037 -0.397 0.000 0.752 95 A CB 1.876 20.659 19.000 -0.361 0.000 1.153 95 A HN -0.263 7.077 8.150 -1.351 0.000 0.458 96 G N 2.805 111.589 108.800 -0.026 0.000 2.451 96 G HA2 0.182 4.127 3.960 -0.024 0.000 0.292 96 G HA3 0.182 4.154 3.960 -0.060 -0.049 0.292 96 G C -2.648 172.370 174.900 0.197 0.000 1.427 96 G CA 0.477 45.590 45.100 0.021 0.000 0.792 96 G HN -0.256 8.070 8.290 0.060 0.000 0.498 97 N N -1.158 117.666 118.700 0.208 0.000 2.992 97 N HA 0.161 4.892 4.740 -0.016 0.000 0.338 97 N C 0.458 175.975 175.510 0.012 0.000 1.376 97 N CA -1.301 51.827 53.050 0.129 0.000 0.778 97 N CB 1.778 40.449 38.487 0.307 0.000 1.232 97 N HN -0.032 8.448 8.380 0.167 0.000 0.581 98 S N -0.163 115.520 115.700 -0.027 0.000 3.149 98 S HA 0.125 4.576 4.470 -0.031 0.000 0.228 98 S C -0.788 173.812 174.600 0.001 0.000 1.393 98 S CA 0.600 58.783 58.200 -0.029 0.000 1.224 98 S CB -1.398 61.769 63.200 -0.056 0.000 1.112 98 S HN 0.204 8.488 8.310 -0.044 0.000 0.502 99 G N -0.271 108.541 108.800 0.020 0.000 3.976 99 G HA2 -0.086 3.880 3.960 0.009 0.000 0.178 99 G HA3 -0.086 3.894 3.960 0.032 0.000 0.178 99 G C -1.641 173.276 174.900 0.027 0.000 0.859 99 G CA 0.687 45.801 45.100 0.023 0.000 0.895 99 G HN -0.366 7.859 8.290 0.026 0.081 0.390 100 L N 2.468 123.718 121.223 0.045 0.000 2.387 100 L HA 0.235 4.567 4.340 -0.013 0.000 0.259 100 L C -2.000 174.819 176.870 -0.085 0.000 1.050 100 L CA -0.970 53.868 54.840 -0.004 0.000 0.922 100 L CB 0.456 42.564 42.059 0.081 0.000 1.280 100 L HN -0.769 7.710 8.230 0.076 -0.204 0.449 101 D N 4.312 124.672 120.400 -0.068 0.000 2.325 101 D HA 0.078 4.682 4.640 -0.060 0.000 0.251 101 D C -0.337 175.892 176.300 -0.118 0.000 1.196 101 D CA 1.362 55.320 54.000 -0.071 0.000 0.866 101 D CB 0.487 41.266 40.800 -0.035 0.000 1.101 101 D HN 0.198 8.541 8.370 -0.045 0.000 0.476 102 L N 4.438 125.541 121.223 -0.200 0.000 2.051 102 L HA 0.100 4.353 4.340 -0.144 0.000 0.202 102 L C 0.558 177.371 176.870 -0.094 0.000 1.097 102 L CA 0.801 55.526 54.840 -0.191 0.000 0.762 102 L CB 0.653 42.532 42.059 -0.299 0.000 0.913 102 L HN -0.337 7.749 8.230 -0.240 0.000 0.447 103 G N -5.369 103.288 108.800 -0.239 0.000 2.559 103 G HA2 0.208 4.243 3.960 0.125 0.000 0.291 103 G HA3 0.208 4.297 3.960 0.215 0.000 0.291 103 G C -3.211 171.655 174.900 -0.057 0.000 1.424 103 G CA -0.348 44.770 45.100 0.030 0.000 0.786 103 G HN -0.771 7.147 8.290 -0.619 0.000 0.485 104 H N -0.253 118.831 119.070 0.023 0.000 2.840 104 H HA 0.450 5.154 4.556 0.006 -0.144 0.340 104 H C -1.059 174.384 175.328 0.192 0.000 1.004 104 H CA -0.718 55.368 56.048 0.065 0.000 1.288 104 H CB 3.120 32.883 29.762 0.001 0.000 1.607 104 H HN 0.053 8.527 8.280 0.324 0.000 0.522 105 V N 5.873 125.975 119.914 0.314 0.000 2.313 105 V HA 0.094 4.309 4.120 0.158 0.000 0.278 105 V C -1.170 175.003 176.094 0.132 0.000 1.017 105 V CA -1.810 60.600 62.300 0.184 0.000 0.823 105 V CB 0.322 32.210 31.823 0.109 0.000 1.010 105 V HN 0.381 8.780 8.190 0.348 0.000 0.443 106 A N 8.400 131.291 122.820 0.118 0.000 2.520 106 A HA -0.098 4.298 4.320 0.127 0.000 0.235 106 A C -0.849 176.790 177.584 0.092 0.000 1.065 106 A CA 0.533 52.636 52.037 0.110 0.000 0.764 106 A CB 0.440 19.497 19.000 0.094 0.000 1.002 106 A HN 0.346 8.566 8.150 0.116 0.000 0.502 107 L N 1.534 122.829 121.223 0.120 0.000 2.346 107 L HA 0.510 5.099 4.340 0.049 -0.220 0.274 107 L C 0.039 176.999 176.870 0.150 0.000 1.007 107 L CA -1.215 53.691 54.840 0.110 0.000 0.818 107 L CB 2.421 44.580 42.059 0.167 0.000 1.284 107 L HN -0.340 7.977 8.230 0.145 0.000 0.424 108 T N 0.693 115.284 114.554 0.062 0.000 2.949 108 T HA 0.325 4.793 4.350 0.196 0.000 0.287 108 T C -1.422 173.297 174.700 0.030 0.000 1.034 108 T CA -1.142 61.021 62.100 0.106 0.000 1.018 108 T CB 2.386 71.275 68.868 0.035 0.000 1.135 108 T HN -0.264 7.962 8.240 -0.024 0.000 0.532 109 F N 1.580 121.550 119.950 0.033 0.000 2.771 109 F HA 0.229 4.773 4.527 0.028 0.000 0.365 109 F C -0.686 175.128 175.800 0.023 0.000 1.169 109 F CA -0.174 57.844 58.000 0.030 0.000 1.093 109 F CB 2.061 41.084 39.000 0.039 0.000 1.363 109 F HN 0.305 8.768 8.300 0.272 0.000 0.496 110 G N 0.000 108.847 108.800 0.079 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 4.012 3.960 0.086 0.000 0.244 110 G CA 0.000 45.141 45.100 0.068 0.000 0.502 110 G HN 0.000 8.271 8.290 -0.031 0.000 0.925