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 1eth_1_D DATA FIRST_RESID 4 DATA SEQUENCE PRGIIINLDE GELcLNSAQc KSNccQHDTI LSLSRcALKA RENSEcSAFT DATA SEQUENCE LYGVYYKcPc ERGLTcEGDK SLVGSITNTN FGIcHNV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.274 177.300 -0.044 0.000 1.155 4 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 4 P CB 0.000 31.670 31.700 -0.051 0.000 0.726 5 R N 1.064 121.546 120.500 -0.030 0.000 2.784 5 R HA -0.009 nan 4.340 nan 0.000 0.266 5 R C -0.134 176.154 176.300 -0.021 0.000 1.044 5 R CA 0.894 56.980 56.100 -0.024 0.000 1.151 5 R CB 0.566 30.856 30.300 -0.017 0.000 1.037 5 R HN 0.294 8.549 8.270 -0.025 0.000 0.478 6 G N 0.078 108.868 108.800 -0.017 0.000 2.892 6 G HA2 0.007 nan 3.960 nan 0.000 0.184 6 G HA3 0.007 nan 3.960 nan 0.000 0.184 6 G C -0.621 174.275 174.900 -0.007 0.000 1.238 6 G CA 0.055 45.148 45.100 -0.012 0.000 0.722 6 G HN -0.075 8.206 8.290 -0.015 0.000 0.777 7 I N -0.328 120.238 120.570 -0.006 0.000 5.742 7 I HA -0.421 nan 4.170 nan 0.000 0.228 7 I C -0.929 175.188 176.117 -0.000 0.000 1.807 7 I CA 1.006 62.304 61.300 -0.003 0.000 1.937 7 I CB -0.054 37.944 38.000 -0.004 0.000 3.356 7 I HN -0.387 8.020 8.210 -0.007 -0.201 0.226 8 I N -2.566 118.005 120.570 0.001 0.000 3.074 8 I HA 0.202 nan 4.170 nan 0.000 0.310 8 I C -1.973 174.147 176.117 0.005 0.000 1.153 8 I CA -1.817 59.484 61.300 0.003 0.000 0.993 8 I CB 3.824 41.825 38.000 0.002 0.000 1.237 8 I HN -0.659 7.588 8.210 0.000 -0.037 0.443 9 I N 2.159 122.733 120.570 0.006 0.000 2.562 9 I HA 0.212 nan 4.170 nan 0.000 0.301 9 I C -0.781 175.341 176.117 0.009 0.000 1.003 9 I CA -1.477 59.828 61.300 0.009 0.000 1.127 9 I CB 1.386 39.392 38.000 0.010 0.000 1.304 9 I HN -0.135 8.078 8.210 0.005 0.000 0.446 10 N N 4.116 122.823 118.700 0.011 0.000 2.806 10 N HA -0.433 nan 4.740 nan 0.000 0.248 10 N C -1.692 173.824 175.510 0.009 0.000 1.081 10 N CA 1.037 54.093 53.050 0.011 0.000 0.680 10 N CB -1.499 36.993 38.487 0.008 0.000 0.941 10 N HN 0.275 8.581 8.380 0.014 0.083 0.554 11 L N -2.344 118.885 121.223 0.010 0.000 2.371 11 L HA 0.062 nan 4.340 nan 0.000 0.272 11 L C 0.290 177.165 176.870 0.008 0.000 1.124 11 L CA -0.622 54.223 54.840 0.008 0.000 0.816 11 L CB 1.016 43.080 42.059 0.008 0.000 1.129 11 L HN -0.236 7.888 8.230 0.013 0.114 0.448 12 D N 3.870 124.273 120.400 0.006 0.000 2.354 12 D HA -0.152 nan 4.640 nan 0.000 0.238 12 D C -0.336 175.968 176.300 0.006 0.000 1.250 12 D CA 1.590 55.593 54.000 0.005 0.000 0.911 12 D CB 0.710 41.512 40.800 0.003 0.000 1.163 12 D HN -0.114 8.412 8.370 0.005 -0.154 0.456 13 E N -0.722 119.481 120.200 0.004 0.000 2.415 13 E HA -0.242 nan 4.350 nan 0.000 0.262 13 E C 0.711 177.314 176.600 0.005 0.000 1.038 13 E CA 1.309 57.712 56.400 0.005 0.000 0.921 13 E CB -0.243 29.458 29.700 0.002 0.000 0.950 13 E HN 0.179 8.541 8.360 0.003 0.000 0.438 14 G N 4.638 113.441 108.800 0.006 0.000 2.328 14 G HA2 -0.381 nan 3.960 nan 0.000 0.256 14 G HA3 -0.381 nan 3.960 nan 0.000 0.256 14 G C -0.276 174.627 174.900 0.004 0.000 1.014 14 G CA 0.322 45.425 45.100 0.005 0.000 0.620 14 G HN 0.564 8.859 8.290 0.008 0.000 0.530 15 E N -0.008 120.194 120.200 0.003 0.000 2.416 15 E HA -0.097 nan 4.350 nan 0.000 0.254 15 E C -0.910 175.690 176.600 -0.001 0.000 1.241 15 E CA 0.118 56.519 56.400 0.001 0.000 0.969 15 E CB 0.924 30.626 29.700 0.002 0.000 0.999 15 E HN -0.633 7.626 8.360 0.004 0.104 0.481 16 L N -0.630 120.590 121.223 -0.005 0.000 2.334 16 L HA 0.364 nan 4.340 nan 0.000 0.277 16 L C -0.634 176.227 176.870 -0.015 0.000 1.075 16 L CA -0.821 54.011 54.840 -0.013 0.000 0.804 16 L CB 1.123 43.173 42.059 -0.015 0.000 1.174 16 L HN 0.061 8.288 8.230 -0.004 0.000 0.438 17 c N 2.786 121.370 118.600 -0.026 0.000 2.880 17 c HA 0.301 nan 4.570 nan 0.000 0.320 17 c C -1.675 172.383 174.090 -0.053 0.000 1.176 17 c CA -2.308 54.005 56.329 -0.025 0.000 1.390 17 c CB 2.574 45.081 42.510 -0.006 0.000 1.846 17 c HN 0.874 9.081 8.230 -0.039 0.000 0.478 18 L N -0.315 120.881 121.223 -0.044 0.000 2.446 18 L HA 0.102 nan 4.340 nan 0.000 0.219 18 L C -0.100 176.739 176.870 -0.052 0.000 1.116 18 L CA 0.100 54.904 54.840 -0.060 0.000 0.844 18 L CB -0.573 41.462 42.059 -0.040 0.000 0.970 18 L HN 0.364 8.576 8.230 -0.030 0.000 0.457 19 N N -4.014 114.673 118.700 -0.020 0.000 2.710 19 N HA -0.027 nan 4.740 nan 0.000 0.257 19 N C 0.127 175.666 175.510 0.049 0.000 1.140 19 N CA 0.284 53.339 53.050 0.008 0.000 0.953 19 N CB 2.085 40.578 38.487 0.010 0.000 1.664 19 N HN -0.920 7.388 8.380 -0.014 0.063 0.497 20 S N 4.931 120.690 115.700 0.097 0.000 2.465 20 S HA -0.225 nan 4.470 nan 0.000 0.241 20 S C 0.469 175.135 174.600 0.111 0.000 1.000 20 S CA 3.166 61.455 58.200 0.148 0.000 0.964 20 S CB -0.299 63.074 63.200 0.289 0.000 0.763 20 S HN 0.532 8.897 8.310 0.092 0.000 0.512 21 A N 0.459 123.331 122.820 0.088 0.000 2.066 21 A HA -0.100 nan 4.320 nan 0.000 0.218 21 A C 1.030 178.643 177.584 0.048 0.000 1.157 21 A CA 2.075 54.154 52.037 0.070 0.000 0.670 21 A CB -0.036 19.000 19.000 0.060 0.000 0.804 21 A HN -0.320 8.113 8.150 0.080 -0.235 0.453 22 Q N -3.287 116.537 119.800 0.041 0.000 2.123 22 Q HA -0.033 nan 4.340 nan 0.000 0.196 22 Q C 0.828 176.844 176.000 0.027 0.000 0.958 22 Q CA 1.663 57.483 55.803 0.028 0.000 0.841 22 Q CB 0.927 29.676 28.738 0.019 0.000 0.915 22 Q HN -0.450 7.927 8.270 0.045 -0.079 0.455 23 c N -0.427 118.194 118.600 0.035 0.000 2.657 23 c HA -0.156 nan 4.570 nan 0.000 0.420 23 c C 1.822 175.928 174.090 0.027 0.000 1.323 23 c CA 1.103 57.450 56.329 0.030 0.000 1.894 23 c CB -0.565 41.969 42.510 0.039 0.000 2.681 23 c HN -0.201 8.055 8.230 0.045 0.000 0.613 24 K N 5.719 126.130 120.400 0.018 0.000 2.057 24 K HA -0.355 nan 4.320 nan 0.000 0.207 24 K C 1.132 177.740 176.600 0.013 0.000 1.049 24 K CA 3.394 59.689 56.287 0.014 0.000 0.931 24 K CB -0.188 32.318 32.500 0.009 0.000 0.714 24 K HN 0.582 8.841 8.250 0.015 0.000 0.440 25 S N -3.595 112.112 115.700 0.012 0.000 2.419 25 S HA -0.211 nan 4.470 nan 0.000 0.233 25 S C 0.334 174.941 174.600 0.012 0.000 1.016 25 S CA 1.150 59.354 58.200 0.005 0.000 0.974 25 S CB 0.461 63.660 63.200 -0.001 0.000 0.786 25 S HN -0.046 8.272 8.310 0.013 0.000 0.492 26 N N 0.126 118.846 118.700 0.032 0.000 2.754 26 N HA -0.386 nan 4.740 nan 0.000 0.248 26 N C -2.191 173.360 175.510 0.069 0.000 1.093 26 N CA 0.982 54.068 53.050 0.061 0.000 0.699 26 N CB -1.120 37.399 38.487 0.053 0.000 1.016 26 N HN -0.333 7.849 8.380 0.032 0.217 0.552 27 c N -1.480 117.149 118.600 0.049 0.000 2.432 27 c HA 0.292 nan 4.570 nan 0.000 0.334 27 c C -1.864 172.293 174.090 0.111 0.000 1.155 27 c CA -1.830 54.529 56.329 0.050 0.000 1.335 27 c CB 1.864 44.315 42.510 -0.098 0.000 1.964 27 c HN -0.321 7.885 8.230 0.035 0.045 0.444 28 c N 10.138 128.866 118.600 0.213 0.000 2.146 28 c HA 0.461 nan 4.570 nan 0.000 0.338 28 c C -1.487 172.713 174.090 0.182 0.000 1.074 28 c CA -1.539 54.875 56.329 0.143 0.000 1.527 28 c CB -0.688 41.880 42.510 0.097 0.000 1.915 28 c HN 0.737 9.182 8.230 0.358 0.000 0.453 29 Q N 8.698 128.584 119.800 0.143 0.000 2.193 29 Q HA 0.686 nan 4.340 nan 0.000 0.246 29 Q C -2.197 173.912 176.000 0.181 0.000 0.959 29 Q CA -1.070 54.831 55.803 0.163 0.000 0.904 29 Q CB 3.193 31.987 28.738 0.093 0.000 1.238 29 Q HN -0.121 8.206 8.270 0.095 0.000 0.469 30 H N -2.075 116.954 119.070 -0.069 0.000 3.140 30 H HA 0.203 nan 4.556 nan 0.000 0.336 30 H C -1.894 173.387 175.328 -0.078 0.000 1.142 30 H CA -0.691 55.309 56.048 -0.080 0.000 1.308 30 H CB 2.489 32.189 29.762 -0.104 0.000 1.970 30 H HN 0.353 8.682 8.280 0.082 0.000 0.521 31 D N 2.412 122.769 120.400 -0.071 0.000 2.219 31 D HA -0.120 nan 4.640 nan 0.000 0.205 31 D C -0.424 175.873 176.300 -0.006 0.000 0.970 31 D CA 1.941 55.916 54.000 -0.041 0.000 0.851 31 D CB 0.573 41.377 40.800 0.007 0.000 0.943 31 D HN 0.570 8.958 8.370 0.030 0.000 0.488 32 T N -6.935 107.563 114.554 -0.093 0.000 2.669 32 T HA 0.174 nan 4.350 nan 0.000 0.283 32 T C -0.256 174.413 174.700 -0.052 0.000 1.019 32 T CA -1.387 60.747 62.100 0.058 0.000 1.039 32 T CB 3.085 71.996 68.868 0.071 0.000 1.374 32 T HN -0.658 7.506 8.240 -0.128 0.000 0.523 33 I N -0.640 120.034 120.570 0.173 0.000 2.617 33 I HA -0.030 nan 4.170 nan 0.000 0.256 33 I C -0.484 175.748 176.117 0.191 0.000 1.167 33 I CA 1.446 62.869 61.300 0.205 0.000 1.469 33 I CB 0.342 38.445 38.000 0.171 0.000 1.098 33 I HN 0.213 8.529 8.210 0.177 0.000 0.436 34 L N -0.894 120.408 121.223 0.132 0.000 2.590 34 L HA 0.006 nan 4.340 nan 0.000 0.227 34 L C 0.372 177.306 176.870 0.107 0.000 1.099 34 L CA -0.240 54.659 54.840 0.098 0.000 0.872 34 L CB 0.604 42.698 42.059 0.058 0.000 1.088 34 L HN -0.513 7.751 8.230 0.109 0.032 0.479 35 S N 0.336 116.130 115.700 0.157 0.000 2.626 35 S HA 0.006 nan 4.470 nan 0.000 0.257 35 S C -0.355 174.347 174.600 0.170 0.000 1.288 35 S CA 0.882 59.174 58.200 0.154 0.000 0.980 35 S CB 0.668 63.953 63.200 0.142 0.000 0.975 35 S HN -0.673 7.728 8.310 0.152 0.000 0.577 36 L N -0.233 121.039 121.223 0.082 0.000 2.334 36 L HA 0.180 nan 4.340 nan 0.000 0.276 36 L C -0.815 176.022 176.870 -0.054 0.000 1.014 36 L CA -0.502 54.321 54.840 -0.028 0.000 0.815 36 L CB 1.925 43.970 42.059 -0.024 0.000 1.268 36 L HN 0.145 8.423 8.230 0.080 0.000 0.428 37 S N 3.031 118.610 115.700 -0.201 0.000 2.430 37 S HA 0.034 nan 4.470 nan 0.000 0.282 37 S C -1.087 173.481 174.600 -0.054 0.000 1.186 37 S CA 0.830 58.931 58.200 -0.164 0.000 1.060 37 S CB 0.027 63.056 63.200 -0.285 0.000 0.966 37 S HN 0.333 8.482 8.310 -0.268 0.000 0.501 38 R N 4.865 125.365 120.500 0.000 0.000 2.494 38 R HA 0.578 nan 4.340 nan 0.000 0.305 38 R C -0.125 176.189 176.300 0.023 0.000 0.959 38 R CA -1.476 54.629 56.100 0.008 0.000 0.864 38 R CB 3.053 33.360 30.300 0.012 0.000 1.159 38 R HN -0.134 8.155 8.270 0.031 0.000 0.446 39 c N 4.264 122.876 118.600 0.019 0.000 2.348 39 c HA -0.169 nan 4.570 nan 0.000 0.391 39 c C -0.681 173.421 174.090 0.020 0.000 1.463 39 c CA 2.299 58.643 56.329 0.025 0.000 1.550 39 c CB -2.014 40.507 42.510 0.018 0.000 2.539 39 c HN 0.207 8.444 8.230 0.012 0.000 0.588 40 A N 4.305 127.136 122.820 0.018 0.000 2.552 40 A HA 0.615 nan 4.320 nan 0.000 0.288 40 A C -2.799 174.781 177.584 -0.008 0.000 1.193 40 A CA -1.267 50.774 52.037 0.006 0.000 0.713 40 A CB 3.290 22.295 19.000 0.008 0.000 1.305 40 A HN 0.728 8.892 8.150 0.023 0.000 0.424 41 L N -1.643 119.569 121.223 -0.017 0.000 2.325 41 L HA 0.147 nan 4.340 nan 0.000 0.279 41 L C -0.450 176.393 176.870 -0.044 0.000 1.054 41 L CA -0.889 53.936 54.840 -0.025 0.000 0.804 41 L CB 1.051 43.098 42.059 -0.020 0.000 1.200 41 L HN 0.187 8.406 8.230 -0.017 0.000 0.436 42 K N 1.537 121.906 120.400 -0.051 0.000 2.485 42 K HA -0.193 nan 4.320 nan 0.000 0.277 42 K C -0.406 176.157 176.600 -0.062 0.000 0.990 42 K CA 0.733 56.977 56.287 -0.072 0.000 0.994 42 K CB 0.160 32.624 32.500 -0.059 0.000 0.906 42 K HN 0.012 8.239 8.250 -0.039 0.000 0.488 43 A N 5.284 128.059 122.820 -0.075 0.000 2.386 43 A HA 0.301 nan 4.320 nan 0.000 0.246 43 A C -1.690 175.865 177.584 -0.048 0.000 1.089 43 A CA 0.109 52.109 52.037 -0.062 0.000 0.790 43 A CB 1.217 20.173 19.000 -0.074 0.000 1.042 43 A HN 0.478 8.571 8.150 -0.096 0.000 0.497 44 R N -1.365 119.110 120.500 -0.040 0.000 2.797 44 R HA 0.563 nan 4.340 nan 0.000 0.251 44 R C -0.608 175.676 176.300 -0.027 0.000 1.107 44 R CA -2.553 53.530 56.100 -0.027 0.000 1.084 44 R CB 1.961 32.249 30.300 -0.020 0.000 1.205 44 R HN -0.018 8.225 8.270 -0.044 0.000 0.515 45 E N -0.101 120.093 120.200 -0.010 0.000 2.558 45 E HA -0.341 nan 4.350 nan 0.000 0.255 45 E C -0.068 176.531 176.600 -0.003 0.000 0.968 45 E CA 1.779 58.181 56.400 0.003 0.000 0.939 45 E CB -0.009 29.708 29.700 0.027 0.000 0.921 45 E HN 0.276 8.633 8.360 -0.005 0.000 0.477 46 N N 3.803 122.488 118.700 -0.024 0.000 2.994 46 N HA -0.324 nan 4.740 nan 0.000 0.221 46 N C -1.429 174.049 175.510 -0.054 0.000 0.900 46 N CA 1.829 54.865 53.050 -0.023 0.000 1.008 46 N CB -0.078 38.425 38.487 0.026 0.000 1.053 46 N HN 0.216 8.452 8.380 -0.056 0.110 0.580 47 S N -0.169 115.491 115.700 -0.066 0.000 2.549 47 S HA 0.277 nan 4.470 nan 0.000 0.297 47 S C -0.172 174.372 174.600 -0.093 0.000 1.115 47 S CA -1.181 56.978 58.200 -0.069 0.000 1.059 47 S CB 1.571 64.738 63.200 -0.055 0.000 1.046 47 S HN -0.213 7.996 8.310 -0.064 0.062 0.506 48 E N 1.508 121.650 120.200 -0.097 0.000 2.492 48 E HA -0.048 nan 4.350 nan 0.000 0.266 48 E C -0.427 176.108 176.600 -0.108 0.000 1.047 48 E CA 2.195 58.526 56.400 -0.115 0.000 0.968 48 E CB 0.453 30.059 29.700 -0.157 0.000 0.960 48 E HN 0.337 8.645 8.360 -0.087 0.000 0.452 49 c N -1.719 116.832 118.600 -0.081 0.000 3.295 49 c HA 0.484 nan 4.570 nan 0.000 0.341 49 c C -1.422 172.729 174.090 0.102 0.000 1.418 49 c CA -2.556 53.756 56.329 -0.029 0.000 1.240 49 c CB 3.634 46.128 42.510 -0.028 0.000 1.562 49 c HN 0.516 8.708 8.230 -0.064 0.000 0.457 50 S N 0.150 115.958 115.700 0.180 0.000 2.542 50 S HA 0.623 nan 4.470 nan 0.000 0.293 50 S C -1.299 173.474 174.600 0.289 0.000 1.089 50 S CA -1.382 57.043 58.200 0.375 0.000 0.961 50 S CB 3.229 66.796 63.200 0.612 0.000 1.062 50 S HN 0.187 8.429 8.310 0.075 0.113 0.483 51 A N 3.263 126.246 122.820 0.272 0.000 2.332 51 A HA 0.147 nan 4.320 nan 0.000 0.258 51 A C -0.458 177.350 177.584 0.373 0.000 1.087 51 A CA -0.189 52.004 52.037 0.261 0.000 0.802 51 A CB 0.857 19.971 19.000 0.191 0.000 1.042 51 A HN -0.245 8.057 8.150 0.253 0.000 0.489 52 F N 0.822 120.902 119.950 0.216 0.000 2.439 52 F HA -0.274 nan 4.527 nan 0.000 0.417 52 F C -0.221 175.667 175.800 0.147 0.000 0.957 52 F CA 0.328 58.465 58.000 0.228 0.000 1.146 52 F CB 0.249 39.324 39.000 0.125 0.000 0.911 52 F HN -0.122 8.439 8.300 0.435 0.000 0.531 53 T N 7.403 121.671 114.554 -0.476 0.000 2.895 53 T HA 0.303 nan 4.350 nan 0.000 0.283 53 T C 1.005 175.045 174.700 -1.100 0.000 1.014 53 T CA -1.872 59.829 62.100 -0.666 0.000 1.037 53 T CB 1.793 70.409 68.868 -0.420 0.000 1.006 53 T HN -0.229 7.882 8.240 -0.214 0.000 0.468 54 L N 6.231 126.941 121.223 -0.856 0.000 2.179 54 L HA -0.032 nan 4.340 nan 0.000 0.208 54 L C 1.092 177.690 176.870 -0.453 0.000 1.096 54 L CA 2.400 56.839 54.840 -0.670 0.000 0.779 54 L CB 0.161 41.902 42.059 -0.530 0.000 0.922 54 L HN 0.568 8.373 8.230 -0.709 0.000 0.443 55 Y N -4.139 115.993 120.300 -0.280 0.000 2.446 55 Y HA -0.280 nan 4.550 nan 0.000 0.287 55 Y C 0.918 176.689 175.900 -0.214 0.000 1.159 55 Y CA 0.622 58.603 58.100 -0.199 0.000 1.297 55 Y CB -0.667 37.698 38.460 -0.158 0.000 0.974 55 Y HN -0.675 7.213 8.280 -0.654 0.000 0.557 56 G N -1.716 106.975 108.800 -0.182 0.000 2.160 56 G HA2 -0.317 nan 3.960 nan 0.000 0.251 56 G HA3 -0.317 nan 3.960 nan 0.000 0.251 56 G C -2.200 172.614 174.900 -0.143 0.000 1.008 56 G CA 0.223 45.240 45.100 -0.139 0.000 0.724 56 G HN -0.561 7.475 8.290 -0.323 0.061 0.514 57 V N -1.735 118.010 119.914 -0.281 0.000 2.882 57 V HA 0.316 nan 4.120 nan 0.000 0.295 57 V C -2.036 173.926 176.094 -0.221 0.000 1.273 57 V CA -0.587 61.628 62.300 -0.141 0.000 0.949 57 V CB 2.534 34.295 31.823 -0.102 0.000 1.071 57 V HN -0.777 7.155 8.190 -0.385 0.027 0.432 58 Y N 2.949 123.281 120.300 0.053 0.000 2.446 58 Y HA 0.381 nan 4.550 nan 0.000 0.338 58 Y C 0.066 175.923 175.900 -0.072 0.000 1.055 58 Y CA -2.107 56.031 58.100 0.063 0.000 1.101 58 Y CB 3.084 41.608 38.460 0.106 0.000 1.221 58 Y HN 0.497 8.954 8.280 0.294 0.000 0.460 59 Y N 0.613 121.077 120.300 0.275 0.000 2.517 59 Y HA -0.128 nan 4.550 nan 0.000 0.281 59 Y C -0.098 175.800 175.900 -0.004 0.000 1.125 59 Y CA 2.636 60.794 58.100 0.096 0.000 1.283 59 Y CB 0.818 39.393 38.460 0.192 0.000 1.042 59 Y HN 0.582 9.227 8.280 0.607 0.000 0.547 60 K N -3.294 117.221 120.400 0.191 0.000 2.543 60 K HA 0.122 nan 4.320 nan 0.000 0.255 60 K C -1.536 175.082 176.600 0.030 0.000 0.934 60 K CA -1.248 55.030 56.287 -0.015 0.000 0.810 60 K CB 3.648 35.994 32.500 -0.257 0.000 1.315 60 K HN -0.747 7.708 8.250 0.407 0.038 0.433 61 c N 2.871 121.410 118.600 -0.101 0.000 2.649 61 c HA 0.220 nan 4.570 nan 0.000 0.377 61 c C -0.288 173.613 174.090 -0.314 0.000 1.321 61 c CA -1.931 54.211 56.329 -0.312 0.000 2.368 61 c CB -0.704 41.671 42.510 -0.226 0.000 2.597 61 c HN 0.596 8.775 8.230 -0.085 0.000 0.678 62 P HA -0.057 nan 4.420 nan 0.000 0.269 62 P C -1.054 176.168 177.300 -0.130 0.000 1.217 62 P CA -0.059 62.907 63.100 -0.222 0.000 0.783 62 P CB 0.519 32.087 31.700 -0.221 0.000 0.898 63 c N -0.530 118.032 118.600 -0.063 0.000 2.422 63 c HA 0.335 nan 4.570 nan 0.000 0.364 63 c C 0.528 174.596 174.090 -0.037 0.000 1.251 63 c CA -0.977 55.323 56.329 -0.047 0.000 2.441 63 c CB 0.721 43.214 42.510 -0.029 0.000 2.393 63 c HN 0.247 8.456 8.230 -0.036 0.000 0.606 64 E N 1.473 121.655 120.200 -0.030 0.000 2.410 64 E HA -0.019 nan 4.350 nan 0.000 0.255 64 E C 0.223 176.816 176.600 -0.011 0.000 1.194 64 E CA -0.100 56.287 56.400 -0.021 0.000 0.955 64 E CB 0.418 30.108 29.700 -0.016 0.000 0.988 64 E HN 0.412 8.754 8.360 -0.031 0.000 0.461 65 R N -0.705 119.790 120.500 -0.008 0.000 2.827 65 R HA -0.164 nan 4.340 nan 0.000 0.269 65 R C 0.807 177.108 176.300 0.001 0.000 1.048 65 R CA 1.284 57.382 56.100 -0.004 0.000 1.173 65 R CB -0.299 29.998 30.300 -0.005 0.000 1.070 65 R HN 0.325 8.590 8.270 -0.009 0.000 0.498 66 G N -1.206 107.597 108.800 0.005 0.000 2.328 66 G HA2 -0.401 nan 3.960 nan 0.000 0.256 66 G HA3 -0.401 nan 3.960 nan 0.000 0.256 66 G C -1.382 173.529 174.900 0.018 0.000 1.014 66 G CA 0.555 45.661 45.100 0.010 0.000 0.620 66 G HN 0.316 8.607 8.290 0.003 0.000 0.530 67 L N -1.146 120.088 121.223 0.017 0.000 2.365 67 L HA 0.570 nan 4.340 nan 0.000 0.267 67 L C -0.778 176.111 176.870 0.032 0.000 1.033 67 L CA -0.714 54.144 54.840 0.029 0.000 0.802 67 L CB 1.466 43.537 42.059 0.020 0.000 1.267 67 L HN -0.686 7.445 8.230 0.010 0.105 0.457 68 T N 3.120 117.703 114.554 0.049 0.000 2.879 68 T HA 0.247 nan 4.350 nan 0.000 0.290 68 T C -1.783 172.946 174.700 0.048 0.000 0.993 68 T CA -0.386 61.747 62.100 0.056 0.000 0.975 68 T CB 1.842 70.754 68.868 0.074 0.000 0.981 68 T HN 0.210 8.489 8.240 0.065 0.000 0.439 69 c N 7.308 125.934 118.600 0.044 0.000 2.416 69 c HA 0.142 nan 4.570 nan 0.000 0.355 69 c C -0.380 173.740 174.090 0.050 0.000 1.211 69 c CA -1.222 55.124 56.329 0.028 0.000 1.699 69 c CB -0.713 41.830 42.510 0.055 0.000 2.310 69 c HN 0.668 8.931 8.230 0.056 0.000 0.539 70 E N 9.267 129.485 120.200 0.030 0.000 2.042 70 E HA 0.185 nan 4.350 nan 0.000 0.260 70 E C -0.892 175.754 176.600 0.077 0.000 0.975 70 E CA -0.716 55.742 56.400 0.097 0.000 0.799 70 E CB 0.738 30.594 29.700 0.260 0.000 1.131 70 E HN 0.780 9.028 8.360 -0.043 0.086 0.423 71 G N 3.454 112.302 108.800 0.079 0.000 2.694 71 G HA2 0.096 nan 3.960 nan 0.000 0.246 71 G HA3 0.096 nan 3.960 nan 0.000 0.246 71 G C -1.545 173.397 174.900 0.071 0.000 1.205 71 G CA -0.058 45.090 45.100 0.080 0.000 0.891 71 G HN -0.509 7.829 8.290 0.080 0.000 0.515 72 D N 1.444 121.883 120.400 0.065 0.000 2.450 72 D HA -0.163 nan 4.640 nan 0.000 0.247 72 D C -0.553 175.762 176.300 0.024 0.000 1.162 72 D CA 1.253 55.270 54.000 0.030 0.000 0.879 72 D CB 0.802 41.600 40.800 -0.004 0.000 1.163 72 D HN -0.067 8.354 8.370 0.086 0.000 0.472 73 K N 5.291 125.703 120.400 0.020 0.000 3.084 73 K HA 0.289 nan 4.320 nan 0.000 0.210 73 K C -0.795 175.808 176.600 0.005 0.000 1.137 73 K CA -1.636 54.664 56.287 0.021 0.000 1.010 73 K CB 0.098 32.622 32.500 0.040 0.000 0.806 73 K HN 0.145 8.407 8.250 0.021 0.000 0.460 74 S N -1.424 114.269 115.700 -0.012 0.000 2.652 74 S HA 0.002 nan 4.470 nan 0.000 0.267 74 S C 0.721 175.308 174.600 -0.022 0.000 1.201 74 S CA -1.247 56.943 58.200 -0.016 0.000 0.996 74 S CB 1.846 65.031 63.200 -0.025 0.000 1.054 74 S HN -0.401 8.297 8.310 -0.025 -0.403 0.561 75 L N 0.626 121.837 121.223 -0.020 0.000 2.007 75 L HA -0.161 nan 4.340 nan 0.000 0.205 75 L C 1.686 178.539 176.870 -0.028 0.000 1.073 75 L CA 3.070 57.898 54.840 -0.021 0.000 0.744 75 L CB -0.268 41.781 42.059 -0.015 0.000 0.898 75 L HN 0.058 8.278 8.230 -0.017 0.000 0.435 76 V N -1.564 118.330 119.914 -0.033 0.000 2.252 76 V HA -0.436 nan 4.120 nan 0.000 0.255 76 V C 2.200 178.256 176.094 -0.065 0.000 1.071 76 V CA 3.675 65.948 62.300 -0.044 0.000 1.050 76 V CB -1.117 30.675 31.823 -0.051 0.000 0.654 76 V HN 0.008 8.181 8.190 -0.029 0.000 0.448 77 G N -2.709 106.040 108.800 -0.085 0.000 2.446 77 G HA2 -0.416 nan 3.960 nan 0.000 0.217 77 G HA3 -0.416 nan 3.960 nan 0.000 0.217 77 G C 1.523 176.374 174.900 -0.081 0.000 1.168 77 G CA 2.367 47.388 45.100 -0.131 0.000 0.771 77 G HN -0.159 8.091 8.290 -0.073 -0.004 0.551 78 S N 2.097 117.771 115.700 -0.044 0.000 2.399 78 S HA -0.246 nan 4.470 nan 0.000 0.231 78 S C 1.417 176.037 174.600 0.033 0.000 1.022 78 S CA 3.908 62.093 58.200 -0.025 0.000 0.983 78 S CB 0.011 63.187 63.200 -0.040 0.000 0.803 78 S HN -0.518 7.689 8.310 -0.043 0.078 0.480 79 I N -5.799 114.801 120.570 0.050 0.000 2.731 79 I HA 0.155 nan 4.170 nan 0.000 0.260 79 I C 1.488 177.707 176.117 0.171 0.000 1.138 79 I CA 1.609 62.994 61.300 0.141 0.000 1.461 79 I CB 0.577 38.617 38.000 0.066 0.000 1.128 79 I HN -0.661 7.525 8.210 0.007 0.029 0.438 80 T N -4.115 110.455 114.554 0.026 0.000 3.317 80 T HA -0.108 nan 4.350 nan 0.000 0.250 80 T C 0.628 175.270 174.700 -0.097 0.000 1.106 80 T CA -0.289 61.773 62.100 -0.063 0.000 0.986 80 T CB -1.050 67.745 68.868 -0.123 0.000 1.010 80 T HN 0.243 8.475 8.240 -0.012 0.000 0.560 81 N N 0.534 119.270 118.700 0.061 0.000 2.699 81 N HA -0.440 nan 4.740 nan 0.000 0.256 81 N C -1.357 174.073 175.510 -0.134 0.000 0.993 81 N CA 0.843 53.956 53.050 0.105 0.000 0.759 81 N CB -0.625 38.001 38.487 0.232 0.000 0.906 81 N HN -0.115 8.273 8.380 0.184 0.102 0.541 82 T N -7.373 106.937 114.554 -0.406 0.000 3.571 82 T HA 0.233 nan 4.350 nan 0.000 0.292 82 T C 0.200 174.317 174.700 -0.972 0.000 0.994 82 T CA -1.041 60.377 62.100 -1.136 0.000 0.996 82 T CB 0.919 69.224 68.868 -0.938 0.000 1.185 82 T HN -0.173 7.791 8.240 -0.271 0.113 0.482 83 N N 3.897 122.348 118.700 -0.416 0.000 3.103 83 N HA 0.097 nan 4.740 nan 0.000 0.305 83 N C -1.782 173.774 175.510 0.077 0.000 1.232 83 N CA -0.773 52.196 53.050 -0.134 0.000 1.190 83 N CB -1.056 37.433 38.487 0.003 0.000 1.461 83 N HN 0.231 8.460 8.380 -0.252 0.000 0.538 84 F N 1.145 121.120 119.950 0.041 0.000 2.420 84 F HA 0.209 nan 4.527 nan 0.000 0.352 84 F C -0.297 175.515 175.800 0.020 0.000 1.108 84 F CA -2.205 55.817 58.000 0.036 0.000 1.162 84 F CB 0.156 39.166 39.000 0.017 0.000 1.118 84 F HN -0.155 7.998 8.300 -0.184 0.036 0.510 85 G N 1.047 109.974 108.800 0.211 0.000 2.680 85 G HA2 0.627 nan 3.960 nan 0.000 0.290 85 G HA3 0.627 nan 3.960 nan 0.000 0.290 85 G C -2.818 172.077 174.900 -0.009 0.000 1.355 85 G CA -1.517 43.634 45.100 0.085 0.000 0.903 85 G HN 0.442 8.757 8.290 0.227 0.112 0.474 86 I N -0.820 119.682 120.570 -0.114 0.000 2.488 86 I HA 0.427 nan 4.170 nan 0.000 0.299 86 I C -0.169 175.719 176.117 -0.382 0.000 0.984 86 I CA -1.156 59.988 61.300 -0.261 0.000 1.250 86 I CB 2.155 39.930 38.000 -0.376 0.000 1.389 86 I HN -0.458 7.613 8.210 -0.098 0.080 0.488 87 c N 5.525 123.956 118.600 -0.281 0.000 2.604 87 c HA 0.335 nan 4.570 nan 0.000 0.396 87 c C -0.496 173.469 174.090 -0.207 0.000 1.282 87 c CA -0.470 55.748 56.329 -0.185 0.000 2.292 87 c CB -0.754 41.710 42.510 -0.077 0.000 2.633 87 c HN 0.141 8.251 8.230 -0.200 0.000 0.620 88 H N -0.325 118.752 119.070 0.012 0.000 3.068 88 H HA 0.097 nan 4.556 nan 0.000 0.342 88 H C -2.388 172.945 175.328 0.009 0.000 1.284 88 H CA -1.044 55.010 56.048 0.011 0.000 1.181 88 H CB 4.705 34.476 29.762 0.015 0.000 1.898 88 H HN -0.026 8.301 8.280 0.079 0.000 0.540 89 N N 1.782 120.564 118.700 0.136 0.000 2.434 89 N HA 0.065 nan 4.740 nan 0.000 0.272 89 N C -0.447 175.089 175.510 0.043 0.000 1.040 89 N CA 0.110 53.199 53.050 0.065 0.000 0.956 89 N CB 0.878 39.388 38.487 0.039 0.000 1.108 89 N HN 0.203 8.657 8.380 0.123 0.000 0.481 90 V N 0.000 119.936 119.914 0.037 0.000 2.409 90 V HA 0.000 nan 4.120 nan 0.000 0.244 90 V CA 0.000 62.319 62.300 0.031 0.000 1.235 90 V CB 0.000 31.832 31.823 0.015 0.000 1.184 90 V HN 0.000 8.212 8.190 0.036 0.000 0.556