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 1n27_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEYK AGDLVFAKMK GYPHWPARID ELPEGAVKPP ANKYPIFFFG DATA SEQUENCE THETAFLGPK DLFPYKEYKD KFGKSNKRKG FNEGLWEIEN 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 1.921 117.618 115.700 -0.004 0.000 2.620 2 S HA 0.173 4.641 4.470 -0.003 0.000 0.244 2 S C 0.004 174.600 174.600 -0.005 0.000 1.192 2 S CA -0.470 57.728 58.200 -0.004 0.000 1.148 2 S CB 0.590 63.788 63.200 -0.004 0.000 1.106 2 S HN -0.022 8.285 8.310 -0.004 0.000 0.474 3 S N 3.556 119.253 115.700 -0.005 0.000 2.563 3 S HA -0.027 4.439 4.470 -0.007 0.000 0.284 3 S C 0.048 174.644 174.600 -0.007 0.000 1.331 3 S CA 0.614 58.811 58.200 -0.006 0.000 1.047 3 S CB 0.420 63.617 63.200 -0.005 0.000 0.859 3 S HN 0.323 8.630 8.310 -0.004 0.000 0.514 4 G N 1.189 109.984 108.800 -0.008 0.000 3.101 4 G HA2 -0.139 3.816 3.960 -0.009 0.000 0.672 4 G HA3 -0.139 3.815 3.960 -0.010 0.000 0.672 4 G C -0.834 174.057 174.900 -0.016 0.000 1.331 4 G CA -0.735 44.359 45.100 -0.011 0.000 0.925 4 G HN -0.321 7.964 8.290 -0.008 0.000 0.596 5 S N 1.620 117.309 115.700 -0.018 0.000 2.402 5 S HA -0.070 4.386 4.470 -0.024 0.000 0.229 5 S C 0.946 175.521 174.600 -0.043 0.000 1.021 5 S CA 0.349 58.533 58.200 -0.026 0.000 0.974 5 S CB 0.106 63.293 63.200 -0.022 0.000 0.800 5 S HN 0.043 8.345 8.310 -0.014 0.000 0.484 6 S N 0.115 115.791 115.700 -0.040 0.000 3.486 6 S HA -0.134 4.314 4.470 -0.036 0.000 0.371 6 S C -0.335 174.204 174.600 -0.100 0.000 1.001 6 S CA -0.040 58.130 58.200 -0.050 0.000 1.164 6 S CB -0.174 63.003 63.200 -0.038 0.000 0.911 6 S HN -0.213 8.066 8.310 -0.028 0.015 0.472 7 G N 0.593 109.325 108.800 -0.114 0.000 2.821 7 G HA2 -0.061 3.710 3.960 -0.315 0.000 0.289 7 G HA3 -0.061 3.804 3.960 -0.159 0.000 0.289 7 G C -1.854 172.928 174.900 -0.197 0.000 0.771 7 G CA -0.025 44.951 45.100 -0.206 0.000 1.908 7 G HN 0.060 8.289 8.290 -0.074 0.016 0.539 8 E N 1.874 121.929 120.200 -0.241 0.000 2.539 8 E HA 0.115 4.507 4.350 0.070 0.000 0.332 8 E C -1.827 174.722 176.600 -0.085 0.000 0.910 8 E CA -1.001 55.375 56.400 -0.041 0.000 0.785 8 E CB 0.485 30.234 29.700 0.082 0.000 1.406 8 E HN -0.537 7.606 8.360 -0.328 0.021 0.391 9 Y N 2.947 123.069 120.300 -0.296 0.000 2.314 9 Y HA -0.138 4.264 4.550 -0.247 0.000 0.334 9 Y C -0.382 175.299 175.900 -0.366 0.000 1.266 9 Y CA 1.534 59.344 58.100 -0.483 0.000 1.391 9 Y CB 0.913 38.873 38.460 -0.832 0.000 1.306 9 Y HN -0.375 7.894 8.280 -0.017 0.000 0.558 10 K N -0.608 119.773 120.400 -0.031 0.000 2.435 10 K HA 0.294 4.636 4.320 0.037 0.000 0.251 10 K C -0.900 175.697 176.600 -0.006 0.000 0.954 10 K CA -1.733 54.556 56.287 0.004 0.000 0.820 10 K CB 3.633 36.142 32.500 0.014 0.000 1.292 10 K HN 0.067 8.330 8.250 0.022 0.000 0.436 11 A N 0.746 123.572 122.820 0.010 0.000 2.531 11 A HA -0.316 4.198 4.320 -0.018 -0.206 0.236 11 A C 1.050 178.625 177.584 -0.015 0.000 1.062 11 A CA 1.717 53.751 52.037 -0.006 0.000 0.760 11 A CB -0.578 18.424 19.000 0.003 0.000 0.995 11 A HN 0.318 8.485 8.150 0.029 0.000 0.501 12 G N 4.090 112.871 108.800 -0.031 0.000 2.225 12 G HA2 -0.479 3.463 3.960 -0.031 0.000 0.254 12 G HA3 -0.479 3.472 3.960 -0.016 0.000 0.254 12 G C -0.428 174.462 174.900 -0.016 0.000 0.988 12 G CA -0.292 44.793 45.100 -0.025 0.000 0.625 12 G HN 0.601 8.758 8.290 -0.048 0.104 0.527 13 D N 0.656 121.051 120.400 -0.009 0.000 2.371 13 D HA 0.194 4.854 4.640 0.033 0.000 0.242 13 D C -0.843 175.440 176.300 -0.030 0.000 1.218 13 D CA 1.020 55.030 54.000 0.017 0.000 0.945 13 D CB 1.912 42.760 40.800 0.081 0.000 1.137 13 D HN -0.470 7.813 8.370 -0.015 0.077 0.464 14 L N -3.009 118.207 121.223 -0.012 0.000 2.354 14 L HA 0.379 4.625 4.340 -0.156 0.000 0.269 14 L C -0.800 176.056 176.870 -0.023 0.000 1.005 14 L CA -1.154 53.616 54.840 -0.116 0.000 0.819 14 L CB 2.673 44.521 42.059 -0.352 0.000 1.311 14 L HN -0.003 8.274 8.230 0.078 0.000 0.423 15 V N -5.126 114.699 119.914 -0.148 0.000 3.202 15 V HA 0.785 5.190 4.120 0.142 -0.200 0.306 15 V C -2.175 173.783 176.094 -0.226 0.000 1.283 15 V CA -2.355 59.897 62.300 -0.080 0.000 1.065 15 V CB 3.841 35.510 31.823 -0.258 0.000 1.079 15 V HN 0.830 8.868 8.190 -0.252 0.000 0.448 16 F N -0.314 119.797 119.950 0.268 0.000 2.421 16 F HA 0.766 5.628 4.527 0.235 -0.194 0.337 16 F C -0.490 175.477 175.800 0.279 0.000 1.105 16 F CA -1.973 56.218 58.000 0.317 0.000 1.049 16 F CB 2.909 42.193 39.000 0.473 0.000 1.139 16 F HN 0.166 8.745 8.300 0.465 0.000 0.479 17 A N 1.934 124.947 122.820 0.322 0.000 2.304 17 A HA 0.362 4.794 4.320 0.185 0.000 0.314 17 A C -2.154 175.679 177.584 0.415 0.000 1.187 17 A CA -1.377 50.778 52.037 0.197 0.000 0.810 17 A CB 2.191 21.000 19.000 -0.317 0.000 1.183 17 A HN 0.991 9.334 8.150 0.321 0.000 0.487 18 K N 6.253 126.899 120.400 0.410 0.000 2.292 18 K HA 0.423 5.097 4.320 0.298 -0.175 0.270 18 K C -0.709 176.059 176.600 0.281 0.000 1.062 18 K CA -1.588 54.896 56.287 0.328 0.000 0.916 18 K CB 0.564 33.267 32.500 0.338 0.000 1.166 18 K HN -0.161 8.308 8.250 0.365 0.000 0.458 19 M N 5.914 125.699 119.600 0.308 0.000 2.291 19 M HA 0.110 4.703 4.480 0.189 0.000 0.324 19 M C 0.294 176.696 176.300 0.170 0.000 1.148 19 M CA -0.164 55.277 55.300 0.235 0.000 1.104 19 M CB 1.570 34.312 32.600 0.238 0.000 1.483 19 M HN 0.325 8.838 8.290 0.372 0.000 0.467 20 K N 2.174 122.630 120.400 0.093 0.000 2.163 20 K HA -0.358 3.983 4.320 0.036 0.000 0.267 20 K C 0.664 177.247 176.600 -0.029 0.000 1.098 20 K CA 1.468 57.773 56.287 0.030 0.000 1.062 20 K CB -1.457 31.049 32.500 0.010 0.000 1.033 20 K HN 0.497 8.799 8.250 0.086 0.000 0.396 21 G N 2.688 111.471 108.800 -0.030 0.000 2.238 21 G HA2 -0.385 3.533 3.960 -0.070 0.000 0.217 21 G HA3 -0.385 3.486 3.960 -0.149 0.000 0.217 21 G C -0.320 174.530 174.900 -0.083 0.000 0.996 21 G CA -0.347 44.698 45.100 -0.091 0.000 0.632 21 G HN 0.132 8.424 8.290 0.003 0.000 0.503 22 Y N 3.274 123.589 120.300 0.026 0.000 2.330 22 Y HA 0.116 4.747 4.550 0.136 0.000 0.341 22 Y C -1.589 174.371 175.900 0.100 0.000 1.278 22 Y CA -1.756 56.419 58.100 0.125 0.000 1.453 22 Y CB -0.420 38.145 38.460 0.174 0.000 1.342 22 Y HN -0.701 7.489 8.280 0.142 0.175 0.590 23 P HA -0.091 4.273 4.420 -0.095 0.000 0.274 23 P C -1.362 176.033 177.300 0.158 0.000 1.264 23 P CA -0.402 62.776 63.100 0.129 0.000 0.795 23 P CB 0.628 32.350 31.700 0.038 0.000 1.064 24 H N -0.984 118.135 119.070 0.080 0.000 3.412 24 H HA -0.202 4.466 4.556 0.186 0.000 0.240 24 H C -0.161 175.499 175.328 0.554 0.000 1.213 24 H CA 0.533 56.640 56.048 0.099 0.000 1.497 24 H CB -1.713 27.618 29.762 -0.717 0.000 1.619 24 H HN 0.135 8.331 8.280 -0.140 0.000 0.508 25 W N 4.698 126.288 121.300 0.483 0.000 2.218 25 W HA 0.210 5.139 4.660 0.448 0.000 0.326 25 W C -2.114 174.487 176.519 0.137 0.000 1.276 25 W CA -1.976 55.578 57.345 0.348 0.000 1.210 25 W CB 1.414 31.066 29.460 0.319 0.000 1.143 25 W HN 0.502 9.028 8.180 0.720 0.086 0.563 26 P HA 0.142 4.290 4.420 -0.453 0.000 0.271 26 P C -2.203 175.068 177.300 -0.048 0.000 1.233 26 P CA -0.002 62.942 63.100 -0.260 0.000 0.764 26 P CB -0.492 30.988 31.700 -0.366 0.000 0.825 27 A N 3.175 125.885 122.820 -0.183 0.000 2.566 27 A HA 0.851 5.140 4.320 -0.226 -0.105 0.292 27 A C -2.352 175.066 177.584 -0.276 0.000 1.112 27 A CA -1.540 50.327 52.037 -0.283 0.000 0.707 27 A CB 4.320 22.950 19.000 -0.616 0.000 1.302 27 A HN 0.677 8.636 8.150 -0.318 0.000 0.409 28 R N -2.462 117.815 120.500 -0.373 0.000 2.778 28 R HA 0.604 4.819 4.340 -0.208 0.000 0.277 28 R C -1.088 175.073 176.300 -0.231 0.000 0.977 28 R CA -2.330 53.598 56.100 -0.288 0.000 0.950 28 R CB 3.205 33.279 30.300 -0.377 0.000 1.165 28 R HN 0.775 8.782 8.270 -0.439 0.000 0.474 29 I N 0.806 121.268 120.570 -0.180 0.000 2.452 29 I HA 0.143 4.243 4.170 -0.117 0.000 0.287 29 I C -0.590 175.472 176.117 -0.093 0.000 1.079 29 I CA -1.265 59.956 61.300 -0.132 0.000 1.387 29 I CB -2.198 35.719 38.000 -0.139 0.000 1.404 29 I HN 0.490 8.607 8.210 -0.154 0.000 0.522 30 D N 8.017 128.384 120.400 -0.054 0.000 2.564 30 D HA 0.267 4.853 4.640 -0.090 0.000 0.273 30 D C -0.702 175.600 176.300 0.003 0.000 1.192 30 D CA -1.457 52.507 54.000 -0.059 0.000 1.080 30 D CB 3.048 43.786 40.800 -0.104 0.000 1.160 30 D HN -0.017 8.349 8.370 -0.007 0.000 0.607 31 E N -1.751 118.447 120.200 -0.002 0.000 2.518 31 E HA 0.311 4.693 4.350 0.053 0.000 0.248 31 E C -1.071 175.556 176.600 0.045 0.000 1.028 31 E CA -1.180 55.237 56.400 0.028 0.000 0.922 31 E CB 1.780 31.486 29.700 0.010 0.000 1.299 31 E HN -0.134 8.205 8.360 -0.035 0.000 0.457 32 L N 0.189 121.441 121.223 0.048 0.000 2.329 32 L HA 0.343 4.727 4.340 0.073 0.000 0.279 32 L C -1.507 175.382 176.870 0.033 0.000 1.014 32 L CA -2.810 52.063 54.840 0.056 0.000 0.814 32 L CB 0.301 42.396 42.059 0.061 0.000 1.257 32 L HN -0.002 8.250 8.230 0.037 0.000 0.424 33 P HA 0.103 4.529 4.420 0.010 0.000 0.272 33 P C -0.462 176.850 177.300 0.021 0.000 1.240 33 P CA -0.871 62.241 63.100 0.020 0.000 0.791 33 P CB 0.915 32.627 31.700 0.019 0.000 0.978 34 E N 0.152 120.360 120.200 0.014 0.000 2.773 34 E HA -0.048 4.309 4.350 0.012 0.000 0.302 34 E C -0.430 176.178 176.600 0.013 0.000 1.574 34 E CA 0.581 56.988 56.400 0.012 0.000 1.775 34 E CB -1.878 27.826 29.700 0.007 0.000 1.413 34 E HN 0.378 8.744 8.360 0.010 0.000 0.471 35 G N -2.041 106.771 108.800 0.019 0.000 4.541 35 G HA2 -0.073 3.898 3.960 0.017 0.000 0.221 35 G HA3 -0.073 3.897 3.960 0.017 0.000 0.221 35 G C -1.166 173.752 174.900 0.029 0.000 0.774 35 G CA -0.165 44.947 45.100 0.020 0.000 1.044 35 G HN -0.057 8.159 8.290 0.024 0.087 0.768 36 A N -0.153 122.691 122.820 0.042 0.000 2.951 36 A HA 0.337 4.686 4.320 0.050 0.000 0.239 36 A C -0.682 176.947 177.584 0.076 0.000 1.623 36 A CA -0.672 51.401 52.037 0.059 0.000 0.868 36 A CB 1.077 20.120 19.000 0.072 0.000 1.712 36 A HN -0.426 7.750 8.150 0.042 0.000 0.558 37 V N 2.086 122.073 119.914 0.123 0.000 2.763 37 V HA -0.136 4.046 4.120 0.103 0.000 0.306 37 V C 0.214 176.376 176.094 0.113 0.000 1.059 37 V CA 0.424 62.817 62.300 0.155 0.000 1.138 37 V CB 0.741 32.734 31.823 0.283 0.000 0.940 37 V HN -0.006 8.266 8.190 0.137 0.000 0.489 38 K N 5.271 125.686 120.400 0.024 0.000 2.284 38 K HA 0.269 4.543 4.320 -0.076 0.000 0.287 38 K C -1.895 174.558 176.600 -0.245 0.000 1.081 38 K CA -2.231 54.009 56.287 -0.078 0.000 0.910 38 K CB -0.351 32.114 32.500 -0.058 0.000 1.088 38 K HN -0.034 8.236 8.250 0.033 0.000 0.478 39 P HA 0.223 3.948 4.420 -1.159 0.000 0.275 39 P C -2.309 174.710 177.300 -0.468 0.000 1.266 39 P CA -1.445 61.087 63.100 -0.947 0.000 0.793 39 P CB -0.694 30.188 31.700 -1.365 0.000 1.074 40 P HA 0.065 4.373 4.420 -0.188 0.000 0.277 40 P C -1.012 176.148 177.300 -0.233 0.000 1.240 40 P CA -0.568 62.391 63.100 -0.234 0.000 0.798 40 P CB 0.676 32.277 31.700 -0.164 0.000 0.979 41 A N 1.824 124.544 122.820 -0.166 0.000 2.511 41 A HA -0.242 3.975 4.320 -0.172 0.000 0.242 41 A C 0.288 177.770 177.584 -0.171 0.000 1.069 41 A CA 1.266 53.212 52.037 -0.153 0.000 0.763 41 A CB 0.101 19.042 19.000 -0.098 0.000 1.001 41 A HN 0.167 8.237 8.150 -0.132 0.000 0.498 42 N N -1.411 117.158 118.700 -0.220 0.000 2.943 42 N HA -0.215 4.390 4.740 -0.225 0.000 0.185 42 N C -0.376 174.770 175.510 -0.605 0.000 1.199 42 N CA 1.891 54.774 53.050 -0.278 0.000 1.072 42 N CB -0.336 38.060 38.487 -0.151 0.000 0.968 42 N HN 0.263 8.516 8.380 -0.211 0.000 0.556 43 K N 0.163 120.245 120.400 -0.529 0.000 2.102 43 K HA 0.105 4.168 4.320 -0.611 -0.110 0.244 43 K C -0.607 175.541 176.600 -0.754 0.000 1.021 43 K CA 0.369 56.312 56.287 -0.573 0.000 0.913 43 K CB 1.354 33.696 32.500 -0.264 0.000 1.062 43 K HN -0.455 7.489 8.250 -0.378 0.079 0.485 44 Y N -1.519 118.818 120.300 0.062 0.000 2.512 44 Y HA 0.291 4.876 4.550 0.058 0.000 0.348 44 Y C -2.670 173.364 175.900 0.224 0.000 0.990 44 Y CA -2.791 55.361 58.100 0.086 0.000 1.033 44 Y CB 1.424 39.908 38.460 0.039 0.000 1.259 44 Y HN 0.230 8.486 8.280 -0.040 0.000 0.461 45 P HA 0.046 4.752 4.420 0.477 0.000 0.268 45 P C -1.661 175.760 177.300 0.201 0.000 1.485 45 P CA -0.086 63.228 63.100 0.355 0.000 1.102 45 P CB -0.872 30.998 31.700 0.284 0.000 1.501 46 I N 4.442 125.112 120.570 0.167 0.000 2.396 46 I HA 0.272 4.587 4.170 -0.063 -0.183 0.289 46 I C -1.096 175.045 176.117 0.041 0.000 1.056 46 I CA -2.021 59.276 61.300 -0.007 0.000 1.365 46 I CB -0.552 37.380 38.000 -0.113 0.000 1.407 46 I HN -0.271 8.082 8.210 0.239 0.000 0.509 47 F N 9.605 129.423 119.950 -0.220 0.000 2.385 47 F HA 0.424 5.108 4.527 0.003 -0.155 0.360 47 F C -1.879 173.748 175.800 -0.289 0.000 1.122 47 F CA -2.493 55.396 58.000 -0.184 0.000 1.090 47 F CB 2.646 41.474 39.000 -0.286 0.000 1.150 47 F HN 0.351 8.624 8.300 -0.045 0.000 0.472 48 F N 8.251 127.852 119.950 -0.582 0.000 2.434 48 F HA 0.116 4.588 4.527 -0.092 0.000 0.358 48 F C -0.563 175.026 175.800 -0.350 0.000 1.136 48 F CA -0.778 57.014 58.000 -0.346 0.000 1.157 48 F CB -1.068 37.660 39.000 -0.453 0.000 1.167 48 F HN 0.908 9.106 8.300 -0.170 0.000 0.539 49 F N 3.334 123.300 119.950 0.026 0.000 2.539 49 F HA -0.347 4.277 4.527 0.160 0.000 0.340 49 F C 1.551 177.418 175.800 0.112 0.000 1.185 49 F CA 2.082 60.143 58.000 0.102 0.000 1.333 49 F CB 0.171 39.230 39.000 0.097 0.000 1.152 49 F HN -0.203 8.217 8.300 0.199 0.000 0.602 50 G N -0.821 108.159 108.800 0.299 0.000 2.353 50 G HA2 -0.507 3.513 3.960 0.101 0.000 0.258 50 G HA3 -0.507 3.737 3.960 0.107 -0.220 0.258 50 G C 0.177 174.927 174.900 -0.250 0.000 1.013 50 G CA 2.028 47.159 45.100 0.051 0.000 0.622 50 G HN 0.785 9.833 8.290 0.561 -0.421 0.535 51 T N -1.754 112.650 114.554 -0.250 0.000 2.971 51 T HA -0.035 4.088 4.350 -0.379 0.000 0.252 51 T C 0.355 174.754 174.700 -0.502 0.000 1.022 51 T CA 0.070 61.945 62.100 -0.375 0.000 0.980 51 T CB 1.850 70.560 68.868 -0.264 0.000 1.044 51 T HN -0.564 7.571 8.240 0.006 0.109 0.501 52 H N -2.478 116.442 119.070 -0.250 0.000 3.047 52 H HA -0.362 3.369 4.556 -1.466 -0.054 0.263 52 H C -0.504 174.488 175.328 -0.559 0.000 1.168 52 H CA 1.139 56.842 56.048 -0.576 0.000 1.152 52 H CB -3.011 26.755 29.762 0.008 0.000 1.278 52 H HN 0.171 8.205 8.280 -0.410 0.000 0.339 53 E N -1.921 118.032 120.200 -0.411 0.000 2.392 53 E HA -0.015 4.200 4.350 -0.225 0.000 0.256 53 E C -1.032 175.435 176.600 -0.222 0.000 1.145 53 E CA 0.770 56.970 56.400 -0.334 0.000 0.929 53 E CB 1.535 30.922 29.700 -0.523 0.000 0.998 53 E HN -0.715 7.343 8.360 -0.432 0.042 0.442 54 T N -2.996 111.467 114.554 -0.150 0.000 2.848 54 T HA 0.822 5.424 4.350 0.111 -0.186 0.285 54 T C -1.388 173.208 174.700 -0.174 0.000 0.995 54 T CA -2.082 59.991 62.100 -0.046 0.000 0.970 54 T CB 1.598 70.447 68.868 -0.032 0.000 0.976 54 T HN -0.096 8.026 8.240 -0.198 0.000 0.441 55 A N 4.286 127.078 122.820 -0.047 0.000 2.564 55 A HA 0.397 4.472 4.320 -0.407 0.000 0.288 55 A C -2.727 174.812 177.584 -0.076 0.000 1.164 55 A CA -0.493 51.444 52.037 -0.165 0.000 0.712 55 A CB 2.809 21.768 19.000 -0.069 0.000 1.303 55 A HN 0.250 8.498 8.150 0.163 0.000 0.418 56 F N -1.797 118.207 119.950 0.090 0.000 2.388 56 F HA 0.788 5.576 4.527 0.077 -0.214 0.358 56 F C -0.440 175.400 175.800 0.066 0.000 1.122 56 F CA -2.224 55.815 58.000 0.065 0.000 1.056 56 F CB 0.792 39.804 39.000 0.020 0.000 1.155 56 F HN 0.079 8.368 8.300 -0.019 0.000 0.461 57 L N 1.919 123.301 121.223 0.264 0.000 2.341 57 L HA 0.395 4.823 4.340 0.147 0.000 0.267 57 L C -1.381 175.560 176.870 0.119 0.000 1.009 57 L CA -1.240 53.701 54.840 0.169 0.000 0.819 57 L CB 4.429 46.583 42.059 0.158 0.000 1.323 57 L HN -0.379 8.026 8.230 0.290 0.000 0.425 58 G N -1.475 107.368 108.800 0.072 0.000 2.491 58 G HA2 0.538 4.459 3.960 -0.065 0.000 0.327 58 G HA3 0.538 4.502 3.960 0.006 0.000 0.327 58 G C -1.505 173.486 174.900 0.152 0.000 1.189 58 G CA -2.279 42.847 45.100 0.043 0.000 0.956 58 G HN 0.260 8.594 8.290 0.073 0.000 0.491 59 P HA -0.178 4.512 4.420 0.450 0.000 0.218 59 P C 1.471 178.855 177.300 0.140 0.000 1.149 59 P CA 1.892 65.221 63.100 0.381 0.000 0.817 59 P CB 0.352 32.344 31.700 0.488 0.000 0.785 60 K N -2.145 118.293 120.400 0.064 0.000 2.209 60 K HA -0.225 4.081 4.320 -0.024 0.000 0.204 60 K C 0.972 177.503 176.600 -0.115 0.000 1.048 60 K CA 2.133 58.412 56.287 -0.013 0.000 0.940 60 K CB -0.507 32.008 32.500 0.025 0.000 0.729 60 K HN 0.038 8.339 8.250 0.084 0.000 0.451 61 D N -2.369 117.983 120.400 -0.079 0.000 2.349 61 D HA 0.030 4.640 4.640 -0.050 0.000 0.224 61 D C -1.339 174.803 176.300 -0.264 0.000 1.029 61 D CA 1.207 55.156 54.000 -0.084 0.000 0.879 61 D CB 0.652 41.476 40.800 0.040 0.000 0.906 61 D HN -0.376 7.847 8.370 -0.014 0.138 0.528 62 L N -3.198 117.744 121.223 -0.469 0.000 2.309 62 L HA 0.698 5.062 4.340 -0.220 -0.156 0.261 62 L C -1.126 175.304 176.870 -0.733 0.000 1.021 62 L CA -1.322 53.255 54.840 -0.438 0.000 0.823 62 L CB 4.060 45.945 42.059 -0.290 0.000 1.366 62 L HN -0.577 7.249 8.230 -0.353 0.193 0.423 63 F N -2.246 117.763 119.950 0.098 0.000 2.581 63 F HA 0.507 5.104 4.527 0.117 0.000 0.311 63 F C -2.558 173.414 175.800 0.287 0.000 1.113 63 F CA -2.819 55.232 58.000 0.085 0.000 0.935 63 F CB 2.934 41.760 39.000 -0.290 0.000 1.232 63 F HN 0.200 8.590 8.300 0.149 0.000 0.445 64 P HA 0.074 4.855 4.420 0.601 0.000 0.267 64 P C -0.455 177.192 177.300 0.579 0.000 1.209 64 P CA -0.399 63.042 63.100 0.569 0.000 0.763 64 P CB 0.065 32.026 31.700 0.436 0.000 0.816 65 Y N 8.416 128.908 120.300 0.320 0.000 2.053 65 Y HA -0.574 4.215 4.550 0.399 0.000 0.277 65 Y C 1.028 177.121 175.900 0.323 0.000 1.159 65 Y CA 4.475 62.739 58.100 0.274 0.000 1.125 65 Y CB 0.351 38.830 38.460 0.030 0.000 0.969 65 Y HN 0.103 8.659 8.280 0.460 0.000 0.492 66 K N -4.764 115.681 120.400 0.076 0.000 2.280 66 K HA -0.350 3.749 4.320 -0.369 0.000 0.202 66 K C 1.815 178.367 176.600 -0.081 0.000 1.047 66 K CA 2.612 58.836 56.287 -0.106 0.000 0.942 66 K CB -0.771 31.740 32.500 0.018 0.000 0.739 66 K HN 0.108 8.522 8.250 0.273 0.000 0.457 67 E N -2.973 117.251 120.200 0.039 0.000 2.216 67 E HA -0.156 4.093 4.350 -0.169 0.000 0.192 67 E C 0.748 177.125 176.600 -0.372 0.000 0.988 67 E CA 1.766 58.099 56.400 -0.112 0.000 0.834 67 E CB 0.927 30.626 29.700 -0.002 0.000 0.772 67 E HN -0.584 7.863 8.360 0.192 0.028 0.479 68 Y N -4.178 116.033 120.300 -0.148 0.000 2.531 68 Y HA 0.143 4.326 4.550 -0.611 0.000 0.249 68 Y C 0.599 176.332 175.900 -0.279 0.000 1.168 68 Y CA -0.602 57.248 58.100 -0.416 0.000 1.226 68 Y CB 1.108 39.205 38.460 -0.605 0.000 1.177 68 Y HN -0.647 7.745 8.280 0.343 0.094 0.527 69 K N 2.191 122.554 120.400 -0.063 0.000 2.063 69 K HA -0.432 3.998 4.320 0.183 0.000 0.208 69 K C 0.684 177.274 176.600 -0.017 0.000 1.048 69 K CA 4.427 60.617 56.287 -0.162 0.000 0.928 69 K CB -0.387 31.672 32.500 -0.734 0.000 0.713 69 K HN -0.212 7.893 8.250 -0.145 0.058 0.442 70 D N -4.809 115.524 120.400 -0.112 0.000 2.271 70 D HA -0.072 4.565 4.640 -0.006 0.000 0.206 70 D C 1.265 177.507 176.300 -0.097 0.000 0.967 70 D CA 2.214 56.171 54.000 -0.071 0.000 0.867 70 D CB -0.437 40.309 40.800 -0.091 0.000 0.960 70 D HN 0.009 8.273 8.370 -0.177 0.000 0.509 71 K N -0.473 119.792 120.400 -0.224 0.000 2.057 71 K HA -0.153 4.053 4.320 -0.190 0.000 0.206 71 K C 1.487 178.020 176.600 -0.111 0.000 1.050 71 K CA 2.743 58.857 56.287 -0.288 0.000 0.935 71 K CB 0.416 32.538 32.500 -0.629 0.000 0.715 71 K HN -0.185 7.813 8.250 -0.284 0.082 0.439 72 F N -5.874 113.828 119.950 -0.413 0.000 2.680 72 F HA 0.177 4.510 4.527 -0.324 0.000 0.290 72 F C 0.906 176.553 175.800 -0.254 0.000 1.114 72 F CA -1.527 56.113 58.000 -0.599 0.000 1.333 72 F CB 1.559 39.681 39.000 -1.462 0.000 1.091 72 F HN 0.109 8.064 8.300 -0.395 0.108 0.606 73 G N 0.021 108.930 108.800 0.182 0.000 3.197 73 G HA2 -0.107 4.334 3.960 0.802 0.000 0.257 73 G HA3 -0.107 4.377 3.960 0.628 -0.148 0.257 73 G C -1.288 173.800 174.900 0.315 0.000 0.835 73 G CA 0.181 45.603 45.100 0.537 0.000 2.001 73 G HN -0.465 7.856 8.290 0.052 0.000 0.625 74 K N -0.088 120.495 120.400 0.305 0.000 2.512 74 K HA 0.186 4.614 4.320 0.180 0.000 0.263 74 K C -0.763 175.974 176.600 0.229 0.000 0.966 74 K CA -1.920 54.491 56.287 0.206 0.000 0.851 74 K CB 3.940 36.515 32.500 0.124 0.000 1.395 74 K HN -0.345 8.097 8.250 0.393 0.044 0.440 75 S N 3.489 119.277 115.700 0.147 0.000 4.051 75 S HA -0.082 4.524 4.470 0.226 0.000 0.215 75 S C -0.511 174.101 174.600 0.019 0.000 1.289 75 S CA 0.638 58.918 58.200 0.134 0.000 0.907 75 S CB -0.946 62.310 63.200 0.094 0.000 1.603 75 S HN 0.440 8.823 8.310 0.121 0.000 0.453 76 N N 4.188 122.812 118.700 -0.127 0.000 2.512 76 N HA -0.121 4.445 4.740 -0.288 0.000 0.183 76 N C -0.069 175.197 175.510 -0.407 0.000 1.073 76 N CA 1.027 53.777 53.050 -0.500 0.000 0.911 76 N CB 0.511 38.242 38.487 -1.260 0.000 0.964 76 N HN -0.001 8.340 8.380 0.077 0.085 0.447 77 K N -2.571 117.730 120.400 -0.164 0.000 3.020 77 K HA -0.319 4.041 4.320 0.067 0.000 0.266 77 K C 0.482 177.080 176.600 -0.003 0.000 1.067 77 K CA 1.258 57.533 56.287 -0.019 0.000 0.780 77 K CB -0.836 31.658 32.500 -0.010 0.000 1.220 77 K HN 0.054 8.218 8.250 -0.024 0.072 0.483 78 R N -1.506 118.982 120.500 -0.021 0.000 2.343 78 R HA -0.116 4.271 4.340 0.079 0.000 0.202 78 R C 0.127 176.575 176.300 0.246 0.000 1.023 78 R CA -0.166 56.010 56.100 0.127 0.000 1.084 78 R CB -1.922 28.521 30.300 0.240 0.000 0.956 78 R HN 0.118 8.240 8.270 -0.188 0.035 0.478 79 K N -1.119 119.397 120.400 0.193 0.000 7.484 79 K HA -0.383 4.023 4.320 0.143 0.000 0.590 79 K C 0.935 177.711 176.600 0.292 0.000 2.588 79 K CA 0.927 57.331 56.287 0.194 0.000 2.018 79 K CB -0.158 32.434 32.500 0.154 0.000 2.133 79 K HN -0.468 7.741 8.250 0.139 0.124 0.239 80 G N 4.945 113.872 108.800 0.213 0.000 2.674 80 G HA2 -0.465 3.571 3.960 0.125 0.000 0.236 80 G HA3 -0.465 3.697 3.960 0.337 0.000 0.236 80 G C 0.367 175.363 174.900 0.160 0.000 1.178 80 G CA 1.356 46.590 45.100 0.223 0.000 0.721 80 G HN 0.811 9.187 8.290 0.143 0.000 0.515 81 F N 1.499 121.410 119.950 -0.065 0.000 2.202 81 F HA -0.340 3.761 4.527 -0.710 0.000 0.301 81 F C 1.108 176.803 175.800 -0.174 0.000 1.082 81 F CA 3.721 61.488 58.000 -0.387 0.000 1.313 81 F CB 0.241 38.944 39.000 -0.495 0.000 1.024 81 F HN 0.017 8.404 8.300 0.345 0.121 0.495 82 N N -2.447 116.326 118.700 0.122 0.000 2.333 82 N HA -0.164 4.657 4.740 0.136 0.000 0.178 82 N C 2.164 177.723 175.510 0.081 0.000 1.018 82 N CA 2.830 55.946 53.050 0.109 0.000 0.882 82 N CB -0.298 38.253 38.487 0.107 0.000 0.984 82 N HN 0.180 8.594 8.380 0.134 0.046 0.434 83 E N 1.612 121.848 120.200 0.061 0.000 2.023 83 E HA -0.314 4.081 4.350 0.074 0.000 0.196 83 E C 2.101 178.770 176.600 0.114 0.000 1.003 83 E CA 2.792 59.244 56.400 0.086 0.000 0.809 83 E CB -0.095 29.650 29.700 0.074 0.000 0.755 83 E HN -0.535 7.861 8.360 0.059 0.000 0.449 84 G N -1.966 106.831 108.800 -0.006 0.000 2.432 84 G HA2 -0.220 3.801 3.960 0.055 0.000 0.219 84 G HA3 -0.220 3.787 3.960 -0.125 -0.122 0.219 84 G C 1.309 176.094 174.900 -0.190 0.000 1.135 84 G CA 1.896 46.957 45.100 -0.065 0.000 0.767 84 G HN 0.287 8.558 8.290 -0.030 0.000 0.550 85 L N -0.067 121.024 121.223 -0.220 0.000 2.201 85 L HA -0.299 3.941 4.340 -0.168 0.000 0.212 85 L C 1.665 178.520 176.870 -0.024 0.000 1.105 85 L CA 1.910 56.675 54.840 -0.124 0.000 0.775 85 L CB -0.166 41.878 42.059 -0.024 0.000 0.913 85 L HN -0.428 7.655 8.230 -0.246 0.000 0.440 86 W N 0.671 121.891 121.300 -0.133 0.000 2.443 86 W HA -0.271 4.338 4.660 -0.085 0.000 0.296 86 W C 0.997 177.389 176.519 -0.213 0.000 1.202 86 W CA 3.567 60.841 57.345 -0.119 0.000 1.312 86 W CB 0.449 29.866 29.460 -0.072 0.000 1.120 86 W HN -0.261 7.899 8.180 0.205 0.143 0.536 87 E N -0.682 119.493 120.200 -0.042 0.000 2.110 87 E HA -0.426 3.758 4.350 -0.277 0.000 0.193 87 E C 1.992 178.011 176.600 -0.969 0.000 0.988 87 E CA 3.024 59.184 56.400 -0.400 0.000 0.804 87 E CB -0.018 29.488 29.700 -0.322 0.000 0.745 87 E HN 0.045 8.336 8.360 0.177 0.175 0.458 88 I N -1.664 118.403 120.570 -0.839 0.000 2.233 88 I HA -0.364 3.276 4.170 -0.883 0.000 0.243 88 I C 1.034 176.815 176.117 -0.560 0.000 1.093 88 I CA 3.032 63.904 61.300 -0.713 0.000 1.380 88 I CB 0.393 38.126 38.000 -0.444 0.000 1.067 88 I HN -0.083 7.783 8.210 -0.573 0.000 0.413 89 E N -0.213 119.719 120.200 -0.447 0.000 2.023 89 E HA -0.414 3.824 4.350 -0.187 0.000 0.196 89 E C 2.641 178.994 176.600 -0.413 0.000 1.003 89 E CA 3.147 59.354 56.400 -0.322 0.000 0.809 89 E CB -0.182 29.367 29.700 -0.251 0.000 0.755 89 E HN -0.609 7.504 8.360 -0.411 0.000 0.449 90 N N -5.328 112.977 118.700 -0.658 0.000 2.521 90 N HA -0.114 4.340 4.740 -0.477 0.000 0.188 90 N C 0.058 175.289 175.510 -0.465 0.000 1.146 90 N CA 1.399 54.050 53.050 -0.665 0.000 0.893 90 N CB -0.158 37.590 38.487 -1.230 0.000 0.975 90 N HN -0.135 7.735 8.380 -0.851 0.000 0.451 91 S N -0.584 114.855 115.700 -0.436 0.000 2.406 91 S HA 0.022 4.375 4.470 -0.194 0.000 0.224 91 S C 0.597 175.105 174.600 -0.154 0.000 1.030 91 S CA 1.613 59.662 58.200 -0.250 0.000 0.958 91 S CB 1.520 64.609 63.200 -0.185 0.000 0.811 91 S HN -0.617 7.174 8.310 -0.524 0.204 0.489 92 G N 1.002 109.693 108.800 -0.182 0.000 2.547 92 G HA2 0.286 4.200 3.960 -0.077 0.000 0.291 92 G HA3 0.286 4.175 3.960 -0.119 0.000 0.291 92 G C -2.580 172.275 174.900 -0.075 0.000 1.211 92 G CA -1.662 43.371 45.100 -0.110 0.000 0.950 92 G HN -0.762 7.374 8.290 -0.257 0.000 0.504 93 P HA -0.033 4.369 4.420 -0.031 0.000 0.264 93 P C -1.540 175.751 177.300 -0.016 0.000 1.229 93 P CA 0.359 63.446 63.100 -0.021 0.000 0.780 93 P CB -0.203 31.495 31.700 -0.004 0.000 0.808 94 S N 2.654 118.335 115.700 -0.032 0.000 2.549 94 S HA 0.059 4.521 4.470 -0.012 0.000 0.280 94 S C -0.176 174.407 174.600 -0.028 0.000 1.109 94 S CA -0.416 57.765 58.200 -0.031 0.000 0.905 94 S CB 1.980 65.142 63.200 -0.064 0.000 1.081 94 S HN -0.179 8.106 8.310 -0.041 0.000 0.477 95 S N 0.520 116.208 115.700 -0.020 0.000 3.017 95 S HA -0.186 4.277 4.470 -0.012 0.000 0.283 95 S C -0.645 173.948 174.600 -0.012 0.000 1.304 95 S CA 0.661 58.852 58.200 -0.016 0.000 1.224 95 S CB -0.121 63.068 63.200 -0.019 0.000 1.480 95 S HN 0.219 8.519 8.310 -0.016 0.000 0.698 96 G N 0.000 108.793 108.800 -0.011 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 96 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 96 G HN 0.000 8.190 8.290 -0.012 0.093 0.925