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 2cuq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPCY ENKFAPRCAR CSKTLTQGGV TYRDQPWHRE CLVCTGCQTP DATA SEQUENCE LAGQQFTSRD EDPYCVACFG ELFASGPSSG 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 3.962 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.002 0.000 0.502 2 S N 1.777 117.478 115.700 0.003 0.000 2.571 2 S HA 0.462 4.934 4.470 0.003 0.000 0.284 2 S C -1.439 173.163 174.600 0.003 0.000 1.128 2 S CA 0.187 58.388 58.200 0.003 0.000 0.970 2 S CB 1.303 64.504 63.200 0.003 0.000 1.039 2 S HN -0.039 8.273 8.310 0.003 0.000 0.485 3 S N 4.831 120.533 115.700 0.004 0.000 2.541 3 S HA 0.147 4.620 4.470 0.004 0.000 0.271 3 S C -0.951 173.652 174.600 0.005 0.000 1.133 3 S CA -0.194 58.009 58.200 0.004 0.000 0.876 3 S CB 0.667 63.870 63.200 0.005 0.000 1.105 3 S HN 0.122 8.434 8.310 0.004 0.000 0.470 4 G N 1.063 109.867 108.800 0.005 0.000 2.815 4 G HA2 0.285 4.249 3.960 0.005 0.000 0.305 4 G HA3 0.285 4.248 3.960 0.004 0.000 0.305 4 G C -1.316 173.587 174.900 0.006 0.000 1.277 4 G CA 0.288 45.391 45.100 0.005 0.000 0.795 4 G HN -0.187 8.106 8.290 0.005 0.000 0.528 5 S N -1.093 114.610 115.700 0.005 0.000 3.486 5 S HA -0.181 4.292 4.470 0.004 0.000 0.371 5 S C -1.040 173.565 174.600 0.009 0.000 1.001 5 S CA 0.965 59.168 58.200 0.006 0.000 1.164 5 S CB -0.868 62.336 63.200 0.005 0.000 0.911 5 S HN -0.178 8.134 8.310 0.004 0.000 0.472 6 S N -0.003 115.703 115.700 0.010 0.000 2.588 6 S HA 0.097 4.578 4.470 0.019 0.000 0.275 6 S C -0.625 173.985 174.600 0.017 0.000 1.130 6 S CA -0.570 57.639 58.200 0.016 0.000 0.855 6 S CB 1.349 64.559 63.200 0.015 0.000 1.116 6 S HN -0.484 7.820 8.310 0.008 0.011 0.472 7 G N 3.109 111.925 108.800 0.026 0.000 2.499 7 G HA2 -0.050 3.932 3.960 0.037 0.000 0.474 7 G HA3 -0.050 3.921 3.960 0.018 0.000 0.474 7 G C -2.009 172.907 174.900 0.027 0.000 1.044 7 G CA -0.686 44.430 45.100 0.028 0.000 1.316 7 G HN 0.085 8.396 8.290 0.034 0.000 0.617 8 P HA 0.119 4.535 4.420 -0.005 0.000 0.275 8 P C -0.981 176.300 177.300 -0.032 0.000 1.270 8 P CA -0.951 62.179 63.100 0.050 0.000 0.791 8 P CB 1.496 33.361 31.700 0.275 0.000 1.089 9 C N 0.210 119.349 119.300 -0.268 0.000 2.437 9 C HA 0.214 4.611 4.460 -0.105 0.000 0.307 9 C C -1.318 173.367 174.990 -0.508 0.000 1.093 9 C CA -0.275 58.581 59.018 -0.271 0.000 1.463 9 C CB 0.117 27.724 27.740 -0.222 0.000 1.926 9 C HN -0.049 7.898 8.230 -0.472 0.000 0.420 10 Y N 4.201 124.502 120.300 0.002 0.000 2.354 10 Y HA 0.190 4.742 4.550 0.004 0.000 0.330 10 Y C -0.871 175.032 175.900 0.005 0.000 1.011 10 Y CA -0.237 57.864 58.100 0.001 0.000 1.099 10 Y CB 1.807 40.264 38.460 -0.006 0.000 1.179 10 Y HN 0.085 8.419 8.280 0.091 0.000 0.442 11 E N 4.171 124.455 120.200 0.141 0.000 2.506 11 E HA 0.093 4.503 4.350 0.100 0.000 0.308 11 E C -1.498 175.166 176.600 0.106 0.000 0.931 11 E CA 0.614 57.074 56.400 0.100 0.000 0.800 11 E CB 1.798 31.537 29.700 0.065 0.000 1.292 11 E HN 0.068 8.507 8.360 0.132 0.000 0.401 12 N N 3.989 122.758 118.700 0.116 0.000 2.519 12 N HA 0.142 5.007 4.740 0.209 0.000 0.291 12 N C -1.687 173.968 175.510 0.241 0.000 1.107 12 N CA 0.462 53.625 53.050 0.188 0.000 0.904 12 N CB 1.834 40.400 38.487 0.133 0.000 1.500 12 N HN 0.212 8.649 8.380 0.095 0.000 0.510 13 K N 2.107 122.662 120.400 0.259 0.000 2.266 13 K HA 0.225 4.655 4.320 0.183 0.000 0.274 13 K C -1.204 175.557 176.600 0.269 0.000 1.090 13 K CA 0.059 56.469 56.287 0.206 0.000 0.925 13 K CB -0.069 32.483 32.500 0.086 0.000 1.225 13 K HN 0.272 8.652 8.250 0.217 0.000 0.458 14 F N 2.680 122.635 119.950 0.008 0.000 2.724 14 F HA 0.013 4.546 4.527 0.009 0.000 0.306 14 F C -0.377 175.428 175.800 0.008 0.000 1.100 14 F CA 0.014 58.019 58.000 0.009 0.000 1.255 14 F CB 1.095 40.101 39.000 0.010 0.000 1.072 14 F HN 0.671 9.200 8.300 0.383 0.000 0.589 15 A N -0.683 122.235 122.820 0.164 0.000 2.612 15 A HA 0.294 4.655 4.320 0.067 0.000 0.293 15 A C -3.279 174.338 177.584 0.056 0.000 1.075 15 A CA -1.528 50.564 52.037 0.092 0.000 0.680 15 A CB 0.790 19.848 19.000 0.097 0.000 1.279 15 A HN -0.722 7.532 8.150 0.174 0.000 0.411 16 P HA 0.080 4.503 4.420 0.005 0.000 0.271 16 P C -1.713 175.578 177.300 -0.015 0.000 1.216 16 P CA -0.326 62.780 63.100 0.009 0.000 0.776 16 P CB 0.800 32.508 31.700 0.014 0.000 0.881 17 R N -0.088 120.378 120.500 -0.057 0.000 2.740 17 R HA 0.206 4.483 4.340 -0.105 0.000 0.282 17 R C -1.024 175.128 176.300 -0.248 0.000 0.969 17 R CA -2.217 53.812 56.100 -0.118 0.000 0.918 17 R CB 2.857 33.111 30.300 -0.077 0.000 1.175 17 R HN -0.090 8.149 8.270 -0.052 0.000 0.464 18 C N 2.877 121.894 119.300 -0.472 0.000 2.437 18 C HA -0.256 3.963 4.460 -0.623 -0.133 0.399 18 C C 1.815 176.486 174.990 -0.532 0.000 1.478 18 C CA 1.148 59.758 59.018 -0.679 0.000 1.538 18 C CB -0.279 26.784 27.740 -1.130 0.000 2.506 18 C HN 0.582 8.503 8.230 -0.515 0.000 0.603 19 A N 9.001 131.405 122.820 -0.693 0.000 2.178 19 A HA -0.248 3.861 4.320 -0.352 0.000 0.218 19 A C 0.514 177.713 177.584 -0.641 0.000 1.157 19 A CA 2.477 54.145 52.037 -0.615 0.000 0.689 19 A CB -0.151 18.468 19.000 -0.634 0.000 0.787 19 A HN 0.901 8.463 8.150 -0.815 0.099 0.465 20 R N -2.204 117.821 120.500 -0.793 0.000 2.062 20 R HA -0.003 4.069 4.340 -0.446 0.000 0.218 20 R C 0.823 176.964 176.300 -0.264 0.000 1.161 20 R CA 1.807 57.591 56.100 -0.527 0.000 0.994 20 R CB 0.795 30.768 30.300 -0.545 0.000 0.888 20 R HN -0.283 7.376 8.270 -0.912 0.064 0.442 21 C N -3.318 115.855 119.300 -0.212 0.000 2.518 21 C HA 0.248 4.664 4.460 -0.073 0.000 0.283 21 C C -0.288 174.645 174.990 -0.096 0.000 1.351 21 C CA -0.540 58.425 59.018 -0.088 0.000 1.745 21 C CB 0.543 28.302 27.740 0.031 0.000 2.107 21 C HN -0.429 7.636 8.230 -0.275 0.000 0.502 22 S N -1.581 114.022 115.700 -0.163 0.000 3.858 22 S HA -0.319 4.084 4.470 -0.178 -0.039 0.356 22 S C -0.755 173.812 174.600 -0.054 0.000 1.013 22 S CA 0.750 58.872 58.200 -0.130 0.000 1.083 22 S CB -0.999 62.142 63.200 -0.099 0.000 0.883 22 S HN 0.118 8.182 8.310 -0.261 0.090 0.475 23 K N -1.546 118.848 120.400 -0.009 0.000 2.118 23 K HA 0.071 4.406 4.320 0.025 0.000 0.214 23 K C -0.198 176.430 176.600 0.048 0.000 1.023 23 K CA 1.148 57.466 56.287 0.052 0.000 0.948 23 K CB 0.735 33.316 32.500 0.135 0.000 0.851 23 K HN -0.196 8.035 8.250 -0.032 0.000 0.455 24 T N -5.583 109.031 114.554 0.099 0.000 3.003 24 T HA 0.131 4.506 4.350 0.042 0.000 0.354 24 T C -2.342 172.441 174.700 0.139 0.000 1.651 24 T CA -0.364 61.785 62.100 0.082 0.000 1.103 24 T CB 2.685 71.593 68.868 0.066 0.000 1.450 24 T HN -0.706 7.653 8.240 0.198 0.000 0.484 25 L N 4.253 125.526 121.223 0.084 0.000 2.462 25 L HA 0.466 4.897 4.340 0.153 0.000 0.255 25 L C -0.101 176.815 176.870 0.076 0.000 1.076 25 L CA 0.093 54.992 54.840 0.098 0.000 0.920 25 L CB 0.661 42.753 42.059 0.056 0.000 1.214 25 L HN 0.100 8.364 8.230 0.058 0.000 0.472 26 T N -1.866 112.732 114.554 0.073 0.000 3.034 26 T HA -0.016 4.368 4.350 0.057 0.000 0.248 26 T C 1.154 175.885 174.700 0.053 0.000 1.040 26 T CA 0.363 62.497 62.100 0.058 0.000 1.107 26 T CB 0.517 69.415 68.868 0.049 0.000 0.932 26 T HN -0.002 8.286 8.240 0.081 0.000 0.474 27 Q N 2.552 122.385 119.800 0.056 0.000 2.639 27 Q HA -0.130 4.234 4.340 0.040 0.000 0.301 27 Q C 0.367 176.401 176.000 0.056 0.000 1.029 27 Q CA -0.786 55.046 55.803 0.048 0.000 0.936 27 Q CB -1.457 27.305 28.738 0.040 0.000 1.354 27 Q HN 0.094 8.402 8.270 0.063 0.000 0.417 28 G N -0.341 108.494 108.800 0.058 0.000 2.889 28 G HA2 -0.467 3.526 3.960 0.055 0.000 0.308 28 G HA3 -0.467 3.527 3.960 0.056 0.000 0.308 28 G C -0.565 174.383 174.900 0.080 0.000 1.248 28 G CA -0.099 45.038 45.100 0.061 0.000 0.982 28 G HN -0.055 8.162 8.290 0.054 0.106 0.571 29 G N 2.299 111.153 108.800 0.090 0.000 2.545 29 G HA2 -0.275 3.762 3.960 0.128 0.000 0.216 29 G HA3 -0.275 3.766 3.960 0.135 0.000 0.216 29 G C -1.464 173.507 174.900 0.118 0.000 1.314 29 G CA -0.444 44.728 45.100 0.120 0.000 0.906 29 G HN -0.426 7.911 8.290 0.078 0.000 0.563 30 V N -4.682 115.322 119.914 0.150 0.000 3.165 30 V HA 0.642 4.837 4.120 0.126 0.000 0.309 30 V C -2.088 174.127 176.094 0.202 0.000 1.267 30 V CA -2.494 59.901 62.300 0.158 0.000 1.067 30 V CB 3.044 34.966 31.823 0.165 0.000 1.082 30 V HN -0.024 8.269 8.190 0.172 0.000 0.451 31 T N 0.373 115.047 114.554 0.200 0.000 2.928 31 T HA 0.525 5.221 4.350 0.342 -0.141 0.296 31 T C -2.036 172.796 174.700 0.220 0.000 1.000 31 T CA -0.584 61.658 62.100 0.238 0.000 0.989 31 T CB 1.275 70.232 68.868 0.149 0.000 1.005 31 T HN -0.145 8.195 8.240 0.167 0.000 0.442 32 Y N 8.673 129.018 120.300 0.074 0.000 2.328 32 Y HA 0.147 4.665 4.550 -0.054 0.000 0.336 32 Y C -1.372 174.499 175.900 -0.048 0.000 0.960 32 Y CA -0.725 57.276 58.100 -0.165 0.000 1.134 32 Y CB 2.509 40.494 38.460 -0.791 0.000 1.166 32 Y HN 1.002 9.523 8.280 0.529 0.076 0.464 33 R N 7.040 127.155 120.500 -0.641 0.000 3.261 33 R HA -0.351 3.730 4.340 -0.432 0.000 0.257 33 R C -1.304 174.902 176.300 -0.157 0.000 1.014 33 R CA 0.738 56.529 56.100 -0.515 0.000 0.681 33 R CB -1.841 28.003 30.300 -0.761 0.000 1.155 33 R HN 0.760 8.729 8.270 -0.502 0.000 0.424 34 D N -4.005 116.347 120.400 -0.080 0.000 2.751 34 D HA -0.258 4.383 4.640 0.001 0.000 0.233 34 D C -1.090 175.246 176.300 0.059 0.000 1.149 34 D CA 1.481 55.477 54.000 -0.007 0.000 0.682 34 D CB -0.273 40.514 40.800 -0.022 0.000 1.068 34 D HN 0.265 8.573 8.370 -0.103 0.000 0.429 35 Q N -3.887 115.999 119.800 0.142 0.000 2.340 35 Q HA 0.450 4.874 4.340 0.140 0.000 0.276 35 Q C -2.769 173.444 176.000 0.355 0.000 1.048 35 Q CA -2.727 53.216 55.803 0.234 0.000 0.832 35 Q CB 4.070 33.004 28.738 0.327 0.000 1.373 35 Q HN -0.648 7.691 8.270 0.136 0.014 0.409 36 P HA 0.124 4.800 4.420 0.189 -0.143 0.271 36 P C -1.758 175.613 177.300 0.119 0.000 1.226 36 P CA -0.321 62.869 63.100 0.149 0.000 0.765 36 P CB 0.291 31.999 31.700 0.013 0.000 0.835 37 W N 2.004 123.304 121.300 -0.001 0.000 2.936 37 W HA 0.182 4.791 4.660 -0.085 0.000 0.338 37 W C -1.389 175.127 176.519 -0.006 0.000 1.121 37 W CA -0.942 56.391 57.345 -0.021 0.000 1.209 37 W CB 4.568 34.059 29.460 0.051 0.000 1.420 37 W HN 0.941 9.214 8.180 0.348 0.116 0.516 38 H N 3.229 122.411 119.070 0.186 0.000 2.899 38 H HA 0.056 4.664 4.556 0.087 0.000 0.303 38 H C 1.038 176.447 175.328 0.135 0.000 1.042 38 H CA 1.408 57.522 56.048 0.111 0.000 1.479 38 H CB 1.303 31.088 29.762 0.040 0.000 1.493 38 H HN 0.122 8.457 8.280 0.092 0.000 0.534 39 R N 6.453 127.098 120.500 0.241 0.000 2.165 39 R HA -0.495 3.931 4.340 0.143 0.000 0.254 39 R C 0.609 176.972 176.300 0.106 0.000 1.153 39 R CA 3.884 60.072 56.100 0.145 0.000 0.971 39 R CB -0.435 29.926 30.300 0.102 0.000 0.878 39 R HN 0.642 9.063 8.270 0.252 0.000 0.449 40 E N -3.343 116.913 120.200 0.094 0.000 2.046 40 E HA -0.213 4.155 4.350 0.029 0.000 0.190 40 E C 1.200 177.845 176.600 0.074 0.000 0.982 40 E CA 1.938 58.368 56.400 0.049 0.000 0.800 40 E CB -0.378 29.323 29.700 0.001 0.000 0.756 40 E HN -0.166 8.242 8.360 0.100 0.013 0.449 41 C N -0.897 118.493 119.300 0.150 0.000 2.413 41 C HA -0.116 4.416 4.460 0.120 0.000 0.277 41 C C 1.108 176.210 174.990 0.187 0.000 1.228 41 C CA 2.477 61.607 59.018 0.188 0.000 1.731 41 C CB -0.698 27.199 27.740 0.262 0.000 2.042 41 C HN -0.138 8.140 8.230 0.198 0.071 0.468 42 L N 2.614 123.973 121.223 0.226 0.000 2.891 42 L HA -0.206 4.037 4.340 -0.161 0.000 0.290 42 L C -1.732 175.034 176.870 -0.173 0.000 1.093 42 L CA 1.728 56.552 54.840 -0.026 0.000 1.108 42 L CB -1.181 40.866 42.059 -0.020 0.000 1.488 42 L HN 0.135 8.439 8.230 0.305 0.108 0.447 43 V N -1.974 117.790 119.914 -0.250 0.000 3.114 43 V HA 0.568 4.713 4.120 -0.258 -0.180 0.308 43 V C -1.451 174.436 176.094 -0.346 0.000 1.168 43 V CA -3.695 58.455 62.300 -0.249 0.000 1.015 43 V CB 3.143 34.891 31.823 -0.125 0.000 1.050 43 V HN -0.579 7.453 8.190 -0.264 0.000 0.433 44 C N 2.267 121.384 119.300 -0.304 0.000 2.641 44 C HA -0.106 4.306 4.460 -0.426 -0.208 0.412 44 C C 1.484 176.296 174.990 -0.296 0.000 1.312 44 C CA 0.657 59.492 59.018 -0.305 0.000 1.838 44 C CB 0.583 28.240 27.740 -0.138 0.000 2.682 44 C HN 0.342 8.368 8.230 -0.242 0.059 0.627 45 T N 6.781 121.043 114.554 -0.488 0.000 3.278 45 T HA 0.094 4.293 4.350 -0.251 0.000 0.251 45 T C 0.128 174.797 174.700 -0.052 0.000 1.039 45 T CA 2.199 64.060 62.100 -0.398 0.000 0.935 45 T CB -0.625 67.800 68.868 -0.737 0.000 1.034 45 T HN 0.094 7.887 8.240 -0.745 0.000 0.575 46 G N 0.182 109.002 108.800 0.033 0.000 2.754 46 G HA2 0.188 4.219 3.960 0.119 0.000 0.205 46 G HA3 0.188 4.257 3.960 0.183 0.000 0.205 46 G C -0.610 174.311 174.900 0.035 0.000 1.213 46 G CA 0.686 45.854 45.100 0.113 0.000 0.616 46 G HN -0.518 7.635 8.290 -0.042 0.111 0.900 47 C N -1.616 117.694 119.300 0.017 0.000 2.912 47 C HA 0.388 4.849 4.460 0.001 0.000 0.274 47 C C -0.250 174.728 174.990 -0.021 0.000 1.248 47 C CA -1.566 57.452 59.018 -0.001 0.000 1.694 47 C CB 1.574 29.317 27.740 0.005 0.000 2.024 47 C HN -0.537 7.708 8.230 0.024 0.000 0.605 48 Q N -1.261 118.513 119.800 -0.044 0.000 2.464 48 Q HA -0.389 4.079 4.340 -0.085 -0.180 0.304 48 Q C -0.754 175.211 176.000 -0.057 0.000 1.401 48 Q CA 1.236 57.004 55.803 -0.058 0.000 0.806 48 Q CB -3.032 25.685 28.738 -0.036 0.000 1.134 48 Q HN -0.088 8.105 8.270 -0.051 0.046 0.411 49 T N 0.015 114.524 114.554 -0.074 0.000 2.855 49 T HA 0.405 4.728 4.350 -0.045 0.000 0.281 49 T C -2.176 172.466 174.700 -0.098 0.000 1.007 49 T CA -3.691 58.371 62.100 -0.063 0.000 1.009 49 T CB 1.452 70.296 68.868 -0.040 0.000 0.983 49 T HN -0.216 8.019 8.240 -0.092 -0.050 0.455 50 P HA 0.196 4.761 4.420 -0.094 -0.202 0.269 50 P C -0.717 176.538 177.300 -0.075 0.000 1.263 50 P CA 0.011 63.069 63.100 -0.070 0.000 0.813 50 P CB 0.114 31.798 31.700 -0.027 0.000 0.868 51 L N 3.433 124.564 121.223 -0.155 0.000 2.627 51 L HA 0.129 4.455 4.340 -0.023 0.000 0.232 51 L C 0.020 176.916 176.870 0.044 0.000 1.150 51 L CA -1.159 53.611 54.840 -0.117 0.000 0.917 51 L CB -1.182 40.541 42.059 -0.559 0.000 1.104 51 L HN -0.378 7.713 8.230 -0.232 0.000 0.445 52 A N 0.312 123.148 122.820 0.026 0.000 2.504 52 A HA -0.247 4.127 4.320 0.091 0.000 0.280 52 A C 0.910 178.552 177.584 0.098 0.000 1.125 52 A CA 1.404 53.484 52.037 0.072 0.000 0.873 52 A CB -1.353 17.677 19.000 0.052 0.000 0.997 52 A HN -0.012 8.025 8.150 -0.012 0.106 0.542 53 G N 2.962 111.844 108.800 0.137 0.000 2.246 53 G HA2 -0.429 3.593 3.960 0.104 0.000 0.273 53 G HA3 -0.429 3.578 3.960 0.078 0.000 0.273 53 G C -1.257 173.710 174.900 0.111 0.000 1.055 53 G CA -0.064 45.101 45.100 0.108 0.000 0.851 53 G HN 0.364 8.759 8.290 0.175 0.000 0.500 54 Q N -1.246 118.668 119.800 0.189 0.000 2.351 54 Q HA 0.208 4.613 4.340 0.109 0.000 0.273 54 Q C -1.003 175.122 176.000 0.208 0.000 1.077 54 Q CA -1.593 54.319 55.803 0.182 0.000 0.843 54 Q CB 2.859 31.704 28.738 0.179 0.000 1.367 54 Q HN -0.041 8.333 8.270 0.287 0.068 0.449 55 Q N 4.927 124.793 119.800 0.111 0.000 2.324 55 Q HA 0.038 4.320 4.340 -0.095 0.000 0.257 55 Q C -0.970 175.098 176.000 0.114 0.000 1.080 55 Q CA 0.105 55.921 55.803 0.021 0.000 0.907 55 Q CB 0.051 28.791 28.738 0.004 0.000 1.274 55 Q HN 0.359 8.686 8.270 0.095 0.000 0.434 56 F N 0.420 120.359 119.950 -0.018 0.000 2.754 56 F HA 0.843 5.366 4.527 -0.007 0.000 0.320 56 F C -1.739 174.030 175.800 -0.053 0.000 1.156 56 F CA -2.051 55.941 58.000 -0.014 0.000 0.950 56 F CB 2.099 41.107 39.000 0.013 0.000 1.388 56 F HN -0.500 7.511 8.300 -0.481 0.000 0.485 57 T N -1.105 113.599 114.554 0.251 0.000 2.896 57 T HA 0.322 4.593 4.350 -0.131 0.000 0.297 57 T C -2.287 172.615 174.700 0.336 0.000 1.108 57 T CA -1.927 60.199 62.100 0.042 0.000 1.004 57 T CB 1.798 70.463 68.868 -0.337 0.000 1.159 57 T HN 0.540 9.062 8.240 0.469 0.000 0.499 58 S N 3.537 119.370 115.700 0.221 0.000 2.509 58 S HA 0.614 5.513 4.470 0.439 -0.166 0.297 58 S C -1.306 173.440 174.600 0.244 0.000 1.118 58 S CA -0.566 57.825 58.200 0.319 0.000 1.074 58 S CB 1.367 64.723 63.200 0.260 0.000 1.038 58 S HN 0.105 8.451 8.310 0.060 0.000 0.498 59 R N 4.102 124.821 120.500 0.365 0.000 2.574 59 R HA 0.203 4.584 4.340 0.068 0.000 0.288 59 R C -1.496 174.955 176.300 0.251 0.000 1.004 59 R CA -0.963 55.259 56.100 0.203 0.000 0.895 59 R CB 2.097 32.395 30.300 -0.003 0.000 1.191 59 R HN 0.852 9.312 8.270 0.507 0.114 0.444 60 D N 4.687 125.159 120.400 0.120 0.000 2.751 60 D HA -0.378 4.314 4.640 0.086 0.000 0.233 60 D C -1.132 175.273 176.300 0.174 0.000 1.149 60 D CA 1.358 55.439 54.000 0.134 0.000 0.682 60 D CB -0.663 40.231 40.800 0.156 0.000 1.068 60 D HN 0.316 8.713 8.370 0.045 0.000 0.429 61 E N -6.342 113.961 120.200 0.172 0.000 2.358 61 E HA -0.379 4.085 4.350 0.190 0.000 0.246 61 E C -2.021 174.721 176.600 0.237 0.000 1.127 61 E CA 1.043 57.560 56.400 0.196 0.000 0.726 61 E CB -0.890 28.906 29.700 0.159 0.000 1.272 61 E HN -0.016 8.421 8.360 0.149 0.013 0.390 62 D N -2.308 118.246 120.400 0.257 0.000 2.966 62 D HA 0.264 4.878 4.640 -0.044 0.000 0.222 62 D C -2.335 173.945 176.300 -0.034 0.000 1.292 62 D CA -1.731 52.303 54.000 0.055 0.000 0.907 62 D CB 2.972 43.798 40.800 0.044 0.000 1.621 62 D HN -0.523 7.951 8.370 0.300 0.076 0.557 63 P HA -0.002 4.507 4.420 0.149 0.000 0.269 63 P C -1.858 175.173 177.300 -0.450 0.000 1.252 63 P CA 0.029 62.912 63.100 -0.362 0.000 0.780 63 P CB -0.568 30.528 31.700 -1.006 0.000 0.829 64 Y N 4.426 124.785 120.300 0.098 0.000 2.376 64 Y HA 0.251 4.819 4.550 0.029 0.000 0.340 64 Y C -0.341 175.667 175.900 0.181 0.000 0.965 64 Y CA -1.519 56.666 58.100 0.142 0.000 1.078 64 Y CB 3.452 42.122 38.460 0.350 0.000 1.193 64 Y HN 0.908 9.312 8.280 0.380 0.104 0.452 65 C N 0.774 120.222 119.300 0.246 0.000 2.604 65 C HA 0.141 4.769 4.460 0.279 0.000 0.396 65 C C 1.052 176.211 174.990 0.281 0.000 1.282 65 C CA -1.562 57.590 59.018 0.222 0.000 2.292 65 C CB 1.374 29.176 27.740 0.103 0.000 2.633 65 C HN 0.130 8.473 8.230 0.189 0.000 0.620 66 V N 3.848 123.907 119.914 0.242 0.000 2.370 66 V HA -0.501 3.802 4.120 0.305 0.000 0.252 66 V C 1.794 178.022 176.094 0.224 0.000 1.068 66 V CA 5.439 67.883 62.300 0.240 0.000 1.061 66 V CB -0.332 31.586 31.823 0.158 0.000 0.656 66 V HN 0.710 9.035 8.190 0.226 0.000 0.455 67 A N -1.985 120.929 122.820 0.155 0.000 1.933 67 A HA -0.269 4.105 4.320 0.089 0.000 0.218 67 A C 0.974 178.610 177.584 0.086 0.000 1.175 67 A CA 2.472 54.570 52.037 0.102 0.000 0.628 67 A CB -1.058 17.984 19.000 0.070 0.000 0.814 67 A HN -0.140 8.079 8.150 0.145 0.019 0.444 68 C N -1.954 117.421 119.300 0.125 0.000 2.522 68 C HA 0.008 4.452 4.460 -0.027 0.000 0.280 68 C C 1.577 176.559 174.990 -0.014 0.000 1.303 68 C CA 2.520 61.568 59.018 0.051 0.000 1.709 68 C CB -0.431 27.407 27.740 0.164 0.000 2.071 68 C HN -0.242 7.964 8.230 0.175 0.129 0.492 69 F N 1.503 121.494 119.950 0.069 0.000 2.087 69 F HA -0.430 4.308 4.527 0.352 0.000 0.299 69 F C 0.913 176.798 175.800 0.141 0.000 1.100 69 F CA 3.291 61.421 58.000 0.217 0.000 1.226 69 F CB 0.019 39.191 39.000 0.287 0.000 0.983 69 F HN 0.625 9.071 8.300 0.426 0.109 0.479 70 G N -6.069 102.791 108.800 0.100 0.000 3.440 70 G HA2 -0.102 3.748 3.960 -0.182 0.000 0.263 70 G HA3 -0.102 3.907 3.960 0.081 0.000 0.263 70 G C -0.655 174.202 174.900 -0.072 0.000 1.236 70 G CA -0.099 44.982 45.100 -0.031 0.000 0.927 70 G HN -0.332 8.125 8.290 0.278 0.000 0.530 71 E N -1.008 119.107 120.200 -0.142 0.000 2.502 71 E HA 0.120 4.408 4.350 -0.103 0.000 0.206 71 E C 0.034 176.494 176.600 -0.234 0.000 0.821 71 E CA 0.903 57.218 56.400 -0.142 0.000 1.354 71 E CB 1.523 31.167 29.700 -0.094 0.000 1.336 71 E HN -0.210 7.828 8.360 -0.201 0.201 0.675 72 L N -0.368 120.600 121.223 -0.424 0.000 2.116 72 L HA -0.128 3.994 4.340 -0.363 0.000 0.200 72 L C 2.180 178.737 176.870 -0.522 0.000 1.084 72 L CA 3.084 57.582 54.840 -0.570 0.000 0.766 72 L CB 0.281 41.773 42.059 -0.945 0.000 0.930 72 L HN 0.385 8.222 8.230 -0.483 0.103 0.453 73 F N -1.834 117.946 119.950 -0.284 0.000 2.163 73 F HA -0.196 4.202 4.527 -0.216 0.000 0.297 73 F C 1.829 177.467 175.800 -0.270 0.000 1.094 73 F CA 1.776 59.599 58.000 -0.295 0.000 1.290 73 F CB -0.848 37.901 39.000 -0.418 0.000 1.017 73 F HN -0.778 6.752 8.300 -1.283 0.000 0.483 74 A N -1.942 120.780 122.820 -0.163 0.000 2.840 74 A HA 0.084 4.340 4.320 -0.107 0.000 0.269 74 A C -0.619 176.903 177.584 -0.103 0.000 1.439 74 A CA -1.110 50.844 52.037 -0.138 0.000 1.083 74 A CB -2.212 16.689 19.000 -0.165 0.000 1.019 74 A HN -0.506 7.494 8.150 -0.250 0.000 0.607 75 S N 0.398 116.039 115.700 -0.099 0.000 2.592 75 S HA -0.172 4.244 4.470 -0.090 0.000 0.256 75 S C 0.959 175.527 174.600 -0.054 0.000 1.369 75 S CA 0.170 58.321 58.200 -0.082 0.000 0.984 75 S CB 0.938 64.091 63.200 -0.078 0.000 0.919 75 S HN -0.750 7.385 8.310 -0.100 0.114 0.576 76 G N 0.177 108.950 108.800 -0.044 0.000 2.368 76 G HA2 -0.061 3.882 3.960 -0.029 0.000 0.233 76 G HA3 -0.061 3.883 3.960 -0.028 0.000 0.233 76 G C -1.607 173.278 174.900 -0.026 0.000 1.267 76 G CA -1.132 43.950 45.100 -0.031 0.000 0.873 76 G HN 0.270 8.531 8.290 -0.048 0.000 0.539 77 P HA -0.081 4.328 4.420 -0.018 0.000 0.270 77 P C -0.681 176.611 177.300 -0.014 0.000 1.242 77 P CA 0.503 63.594 63.100 -0.016 0.000 0.768 77 P CB 0.083 31.776 31.700 -0.013 0.000 0.820 78 S N 1.604 117.296 115.700 -0.013 0.000 3.614 78 S HA -0.347 4.117 4.470 -0.010 0.000 0.360 78 S C -0.889 173.704 174.600 -0.012 0.000 1.023 78 S CA 0.597 58.791 58.200 -0.011 0.000 1.114 78 S CB -0.561 62.634 63.200 -0.008 0.000 0.907 78 S HN 0.355 8.656 8.310 -0.014 0.000 0.470 79 S N 0.571 116.262 115.700 -0.015 0.000 2.585 79 S HA 0.200 4.662 4.470 -0.013 0.000 0.277 79 S C 1.268 175.860 174.600 -0.014 0.000 1.241 79 S CA -0.123 58.068 58.200 -0.015 0.000 1.041 79 S CB 1.233 64.421 63.200 -0.020 0.000 0.987 79 S HN -0.749 7.544 8.310 -0.017 0.007 0.512 80 G N 0.000 108.792 108.800 -0.013 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 80 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 80 G HN 0.000 8.283 8.290 -0.012 0.000 0.925