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 2qt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGPTYcWNE ANNPGGPNRc SNNKQcDGAR TcSSSGFcQG TSRKPDPGPK DATA SEQUENCE GPTYcWDEAK NPGGPNRcSN SKQcDGARTc SSSGFcQGTA GHAAA 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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.782 174.900 -0.197 0.000 0.946 1 G CA 0.000 44.879 45.100 -0.369 0.000 0.502 2 S N -1.094 114.464 115.700 -0.238 0.000 2.428 2 S HA 0.488 4.963 4.470 0.008 0.000 0.230 2 S C 1.179 175.769 174.600 -0.015 0.000 1.014 2 S CA 1.574 59.710 58.200 -0.107 0.000 0.957 2 S CB -0.013 63.127 63.200 -0.100 0.000 0.784 2 S HN 2.281 nan 8.310 nan 0.000 0.499 3 G N 0.605 109.430 108.800 0.042 0.000 2.320 3 G HA2 0.415 4.379 3.960 0.008 0.000 0.296 3 G HA3 0.415 4.379 3.960 0.008 0.000 0.296 3 G C -2.901 172.069 174.900 0.116 0.000 1.306 3 G CA -0.314 44.827 45.100 0.069 0.000 0.836 3 G HN -0.094 nan 8.290 nan 0.000 0.517 4 P HA -0.025 nan 4.420 nan 0.000 0.226 4 P C 1.567 178.936 177.300 0.116 0.000 1.153 4 P CA 1.972 65.131 63.100 0.099 0.000 0.777 4 P CB 0.028 31.777 31.700 0.082 0.000 0.794 5 T N -5.708 108.934 114.554 0.146 0.000 3.129 5 T HA -0.025 4.330 4.350 0.008 0.000 0.251 5 T C 0.458 175.270 174.700 0.186 0.000 1.117 5 T CA -0.368 61.849 62.100 0.194 0.000 1.034 5 T CB -0.939 68.053 68.868 0.207 0.000 0.968 5 T HN -0.092 nan 8.240 nan 0.000 0.526 6 Y N 1.469 121.784 120.300 0.026 0.000 2.359 6 Y HA 0.478 5.033 4.550 0.007 0.000 0.334 6 Y C -0.500 175.351 175.900 -0.081 0.000 1.058 6 Y CA -2.097 55.998 58.100 -0.007 0.000 1.244 6 Y CB 0.219 38.689 38.460 0.016 0.000 1.187 6 Y HN 0.203 nan 8.280 nan 0.000 0.510 7 c N 7.407 125.553 118.600 -0.758 0.000 2.345 7 c HA 0.436 5.011 4.570 0.008 0.000 0.323 7 c C -1.107 172.653 174.090 -0.549 0.000 1.276 7 c CA -1.044 54.917 56.329 -0.612 0.000 1.543 7 c CB 0.039 42.103 42.510 -0.744 0.000 2.211 7 c HN 0.932 nan 8.230 nan 0.000 0.493 8 W N 4.437 125.439 121.300 -0.497 0.000 3.439 8 W HA 0.273 4.936 4.660 0.006 0.000 0.323 8 W C -1.423 174.987 176.519 -0.180 0.000 1.174 8 W CA -0.362 56.787 57.345 -0.327 0.000 1.224 8 W CB 1.322 30.646 29.460 -0.226 0.000 1.348 8 W HN 0.664 nan 8.180 nan 0.000 0.498 9 N N 3.642 121.936 118.700 -0.676 0.000 2.439 9 N HA 0.062 4.807 4.740 0.008 0.000 0.243 9 N C 0.693 176.002 175.510 -0.335 0.000 1.088 9 N CA 0.563 53.349 53.050 -0.440 0.000 0.940 9 N CB 0.717 38.929 38.487 -0.459 0.000 1.180 9 N HN 0.475 nan 8.380 nan 0.000 0.505 10 E N 1.976 122.178 120.200 0.003 0.000 2.418 10 E HA -0.089 4.266 4.350 0.008 0.000 0.197 10 E C 1.355 177.988 176.600 0.054 0.000 1.026 10 E CA 0.569 57.062 56.400 0.154 0.000 0.862 10 E CB 0.139 29.947 29.700 0.181 0.000 0.799 10 E HN 0.711 nan 8.360 nan 0.000 0.518 11 A N 1.883 124.684 122.820 -0.032 0.000 1.972 11 A HA -0.157 4.168 4.320 0.008 0.000 0.219 11 A C 1.634 179.197 177.584 -0.034 0.000 1.169 11 A CA 1.150 53.166 52.037 -0.034 0.000 0.635 11 A CB -0.096 18.862 19.000 -0.070 0.000 0.810 11 A HN 0.130 nan 8.150 nan 0.000 0.446 12 N N 0.609 119.271 118.700 -0.065 0.000 2.268 12 N HA 0.041 4.786 4.740 0.008 0.000 0.204 12 N C -0.558 174.958 175.510 0.009 0.000 1.124 12 N CA -0.117 52.900 53.050 -0.055 0.000 0.838 12 N CB -0.298 38.117 38.487 -0.120 0.000 0.994 12 N HN 0.574 nan 8.380 nan 0.000 0.489 13 N N 1.777 120.520 118.700 0.072 0.000 2.407 13 N HA -0.012 4.733 4.740 0.008 0.000 0.250 13 N C -1.549 173.999 175.510 0.062 0.000 1.236 13 N CA -1.127 52.003 53.050 0.134 0.000 0.879 13 N CB 0.897 39.476 38.487 0.153 0.000 1.088 13 N HN -0.051 nan 8.380 nan 0.000 0.450 14 P HA -0.147 nan 4.420 nan 0.000 0.216 14 P C 1.091 178.390 177.300 -0.002 0.000 1.150 14 P CA 1.092 64.209 63.100 0.027 0.000 0.843 14 P CB 0.101 31.819 31.700 0.029 0.000 0.787 15 G N -2.043 106.744 108.800 -0.021 0.000 2.920 15 G HA2 0.388 4.353 3.960 0.008 0.000 0.208 15 G HA3 0.388 4.353 3.960 0.008 0.000 0.208 15 G C 0.585 175.450 174.900 -0.059 0.000 1.159 15 G CA 0.457 45.524 45.100 -0.054 0.000 0.784 15 G HN 0.619 nan 8.290 nan 0.000 0.535 16 G N -0.941 107.840 108.800 -0.032 0.000 2.423 16 G HA2 0.116 4.081 3.960 0.008 0.000 0.684 16 G HA3 0.116 4.081 3.960 0.008 0.000 0.684 16 G C -3.271 171.629 174.900 0.000 0.000 1.309 16 G CA -0.997 44.093 45.100 -0.016 0.000 0.950 16 G HN 0.063 nan 8.290 nan 0.000 0.587 17 P HA 0.231 nan 4.420 nan 0.000 0.262 17 P C 0.602 177.950 177.300 0.080 0.000 1.182 17 P CA 1.013 64.142 63.100 0.048 0.000 0.761 17 P CB -0.042 31.688 31.700 0.050 0.000 0.795 18 N N -0.898 117.860 118.700 0.095 0.000 2.909 18 N HA -0.185 4.560 4.740 0.008 0.000 0.242 18 N C -0.275 175.273 175.510 0.064 0.000 0.975 18 N CA 0.597 53.729 53.050 0.137 0.000 0.921 18 N CB -0.908 37.712 38.487 0.221 0.000 1.112 18 N HN 0.375 nan 8.380 nan 0.000 0.581 19 R N 0.819 121.286 120.500 -0.056 0.000 2.457 19 R HA 0.716 5.061 4.340 0.008 0.000 0.284 19 R C 0.350 176.590 176.300 -0.100 0.000 1.024 19 R CA -0.475 55.496 56.100 -0.216 0.000 1.025 19 R CB 0.392 30.535 30.300 -0.262 0.000 1.063 19 R HN 0.416 nan 8.270 nan 0.000 0.493 20 c N -1.427 117.096 118.600 -0.127 0.000 3.239 20 c HA 0.564 5.139 4.570 0.008 0.000 0.317 20 c C 1.045 175.084 174.090 -0.084 0.000 1.310 20 c CA -0.634 55.648 56.329 -0.079 0.000 1.371 20 c CB 1.820 44.294 42.510 -0.060 0.000 1.714 20 c HN 0.856 nan 8.230 nan 0.000 0.473 21 S N -0.165 115.489 115.700 -0.077 0.000 2.559 21 S HA 0.289 4.764 4.470 0.008 0.000 0.226 21 S C -0.034 174.521 174.600 -0.075 0.000 1.030 21 S CA 0.320 58.479 58.200 -0.068 0.000 0.956 21 S CB -0.565 62.600 63.200 -0.058 0.000 0.900 21 S HN 1.317 nan 8.310 nan 0.000 0.510 22 N N 0.034 118.673 118.700 -0.101 0.000 2.494 22 N HA 0.413 5.158 4.740 0.008 0.000 0.270 22 N C -0.406 175.012 175.510 -0.153 0.000 1.285 22 N CA -0.817 52.162 53.050 -0.118 0.000 0.812 22 N CB 0.230 38.641 38.487 -0.127 0.000 1.557 22 N HN -0.233 nan 8.380 nan 0.000 0.487 23 N N 0.371 118.981 118.700 -0.150 0.000 2.364 23 N HA -0.101 4.644 4.740 0.008 0.000 0.183 23 N C 0.500 175.859 175.510 -0.253 0.000 1.022 23 N CA 0.902 53.854 53.050 -0.164 0.000 0.883 23 N CB -0.105 38.292 38.487 -0.150 0.000 0.965 23 N HN 0.610 nan 8.380 nan 0.000 0.438 24 K N 0.580 120.780 120.400 -0.332 0.000 2.439 24 K HA 0.005 4.330 4.320 0.008 0.000 0.197 24 K C 0.887 177.066 176.600 -0.702 0.000 1.041 24 K CA 0.514 56.526 56.287 -0.458 0.000 0.970 24 K CB 0.104 32.367 32.500 -0.396 0.000 0.773 24 K HN 0.354 nan 8.250 nan 0.000 0.479 25 Q N -0.398 119.011 119.800 -0.652 0.000 2.246 25 Q HA 0.085 4.430 4.340 0.008 0.000 0.202 25 Q C -0.445 175.317 176.000 -0.397 0.000 0.883 25 Q CA -0.149 55.129 55.803 -0.874 0.000 0.952 25 Q CB 0.489 29.021 28.738 -0.344 0.000 1.078 25 Q HN 0.160 nan 8.270 nan 0.000 0.493 26 c N 0.616 119.102 118.600 -0.189 0.000 2.455 26 c HA 0.343 4.918 4.570 0.008 0.000 0.320 26 c C 0.065 174.280 174.090 0.208 0.000 1.226 26 c CA -1.496 54.870 56.329 0.062 0.000 1.569 26 c CB 1.187 43.716 42.510 0.032 0.000 2.200 26 c HN 0.321 nan 8.230 nan 0.000 0.491 27 D N 0.878 121.420 120.400 0.237 0.000 2.414 27 D HA 0.452 5.097 4.640 0.008 0.000 0.242 27 D C 1.013 177.427 176.300 0.190 0.000 1.129 27 D CA 2.169 56.296 54.000 0.212 0.000 0.885 27 D CB 0.805 41.677 40.800 0.120 0.000 1.198 27 D HN 1.016 nan 8.370 nan 0.000 0.437 28 G N 2.715 111.639 108.800 0.208 0.000 2.611 28 G HA2 -0.278 3.687 3.960 0.008 0.000 0.301 28 G HA3 -0.278 3.687 3.960 0.008 0.000 0.301 28 G C 0.862 175.863 174.900 0.168 0.000 1.233 28 G CA 0.979 46.183 45.100 0.174 0.000 0.993 28 G HN 1.092 nan 8.290 nan 0.000 0.553 29 A N 0.354 123.233 122.820 0.098 0.000 2.259 29 A HA 0.454 4.779 4.320 0.008 0.000 0.208 29 A C 1.438 179.047 177.584 0.042 0.000 1.201 29 A CA 1.085 53.157 52.037 0.058 0.000 0.824 29 A CB -0.162 18.865 19.000 0.046 0.000 0.838 29 A HN 0.583 nan 8.150 nan 0.000 0.485 30 R N 0.346 120.882 120.500 0.060 0.000 2.679 30 R HA 0.412 4.757 4.340 0.008 0.000 0.269 30 R C 0.283 176.595 176.300 0.020 0.000 1.076 30 R CA 0.845 56.973 56.100 0.047 0.000 1.160 30 R CB 0.526 30.866 30.300 0.067 0.000 1.054 30 R HN 0.432 nan 8.270 nan 0.000 0.507 31 T N -2.504 112.057 114.554 0.012 0.000 2.887 31 T HA 0.291 4.646 4.350 0.008 0.000 0.292 31 T C -0.526 174.175 174.700 0.003 0.000 1.087 31 T CA -0.881 61.213 62.100 -0.011 0.000 1.009 31 T CB 1.439 70.297 68.868 -0.017 0.000 1.203 31 T HN 0.610 nan 8.240 nan 0.000 0.518 32 c N 3.168 121.758 118.600 -0.016 0.000 2.415 32 c HA 0.741 5.316 4.570 0.008 0.000 0.369 32 c C 1.163 175.262 174.090 0.015 0.000 1.279 32 c CA -0.037 56.291 56.329 -0.002 0.000 1.886 32 c CB -0.808 41.681 42.510 -0.035 0.000 2.468 32 c HN 1.077 nan 8.230 nan 0.000 0.553 33 S N 3.740 119.469 115.700 0.050 0.000 2.645 33 S HA 0.245 4.720 4.470 0.008 0.000 0.266 33 S C 1.111 175.739 174.600 0.048 0.000 1.258 33 S CA 0.138 58.372 58.200 0.057 0.000 0.990 33 S CB 1.236 64.496 63.200 0.099 0.000 0.967 33 S HN 1.130 nan 8.310 nan 0.000 0.556 34 S N 0.773 116.497 115.700 0.041 0.000 2.469 34 S HA -0.075 4.400 4.470 0.008 0.000 0.238 34 S C 1.409 176.039 174.600 0.050 0.000 0.998 34 S CA 0.890 59.110 58.200 0.032 0.000 0.957 34 S CB -0.854 62.361 63.200 0.024 0.000 0.764 34 S HN 0.653 nan 8.310 nan 0.000 0.514 35 S N 0.716 116.474 115.700 0.097 0.000 2.593 35 S HA 0.426 4.901 4.470 0.008 0.000 0.217 35 S C 1.384 176.061 174.600 0.129 0.000 0.966 35 S CA 0.306 58.600 58.200 0.157 0.000 0.914 35 S CB -0.165 63.191 63.200 0.261 0.000 0.776 35 S HN 1.068 nan 8.310 nan 0.000 0.523 36 G N 1.053 109.882 108.800 0.048 0.000 2.160 36 G HA2 -0.256 3.709 3.960 0.008 0.000 0.244 36 G HA3 -0.256 3.709 3.960 0.008 0.000 0.244 36 G C -0.195 174.568 174.900 -0.229 0.000 1.022 36 G CA -0.208 44.838 45.100 -0.090 0.000 0.741 36 G HN 0.430 nan 8.290 nan 0.000 0.508 37 F N -0.459 119.492 119.950 0.002 0.000 2.546 37 F HA 0.584 5.117 4.527 0.010 0.000 0.320 37 F C 1.238 177.042 175.800 0.006 0.000 1.076 37 F CA -0.984 57.020 58.000 0.008 0.000 0.928 37 F CB 1.389 40.394 39.000 0.008 0.000 1.189 37 F HN 0.156 nan 8.300 nan 0.000 0.465 38 c N 2.256 120.976 118.600 0.201 0.000 2.676 38 c HA 0.437 5.012 4.570 0.008 0.000 0.416 38 c C 0.008 174.173 174.090 0.124 0.000 1.299 38 c CA -0.380 56.025 56.329 0.127 0.000 2.048 38 c CB -0.319 42.259 42.510 0.113 0.000 2.713 38 c HN 0.820 nan 8.230 nan 0.000 0.624 39 Q N 2.035 121.881 119.800 0.077 0.000 2.462 39 Q HA 0.661 5.006 4.340 0.008 0.000 0.285 39 Q C -0.360 175.664 176.000 0.040 0.000 1.035 39 Q CA -0.138 55.697 55.803 0.054 0.000 0.799 39 Q CB 1.851 30.616 28.738 0.044 0.000 1.452 39 Q HN 1.352 nan 8.270 nan 0.000 0.404 40 G N 0.357 109.175 108.800 0.030 0.000 2.549 40 G HA2 -0.076 3.889 3.960 0.008 0.000 0.404 40 G HA3 -0.076 3.889 3.960 0.008 0.000 0.404 40 G C -1.064 173.854 174.900 0.031 0.000 1.292 40 G CA -0.414 44.702 45.100 0.026 0.000 0.935 40 G HN 0.737 nan 8.290 nan 0.000 0.512 41 T N 0.906 115.478 114.554 0.031 0.000 2.758 41 T HA 0.560 4.915 4.350 0.008 0.000 0.285 41 T C 1.743 176.468 174.700 0.043 0.000 0.981 41 T CA 0.574 62.694 62.100 0.034 0.000 0.965 41 T CB 1.404 70.290 68.868 0.029 0.000 0.927 41 T HN 1.503 nan 8.240 nan 0.000 0.448 42 S N 4.222 119.951 115.700 0.049 0.000 2.356 42 S HA -0.036 4.439 4.470 0.008 0.000 0.223 42 S C 0.850 175.485 174.600 0.058 0.000 1.032 42 S CA 0.252 58.488 58.200 0.059 0.000 1.005 42 S CB -0.175 63.059 63.200 0.057 0.000 0.867 42 S HN 0.877 nan 8.310 nan 0.000 0.449 43 R N -0.874 119.656 120.500 0.051 0.000 2.765 43 R HA 0.587 4.932 4.340 0.008 0.000 0.277 43 R C -2.345 173.984 176.300 0.049 0.000 1.028 43 R CA -1.114 55.018 56.100 0.054 0.000 0.860 43 R CB 0.814 31.151 30.300 0.063 0.000 1.270 43 R HN 0.050 nan 8.270 nan 0.000 0.484 44 K N 1.561 121.990 120.400 0.048 0.000 2.541 44 K HA 0.414 4.739 4.320 0.008 0.000 0.250 44 K C -2.396 174.233 176.600 0.048 0.000 0.950 44 K CA -1.671 54.642 56.287 0.044 0.000 0.805 44 K CB 2.357 34.879 32.500 0.036 0.000 1.166 44 K HN 0.558 nan 8.250 nan 0.000 0.430 45 P HA 0.239 nan 4.420 nan 0.000 0.276 45 P C -1.210 176.128 177.300 0.065 0.000 1.252 45 P CA -0.293 62.839 63.100 0.054 0.000 0.802 45 P CB 0.771 32.504 31.700 0.055 0.000 1.035 46 D N 0.415 120.851 120.400 0.060 0.000 2.696 46 D HA 0.394 5.039 4.640 0.008 0.000 0.251 46 D C -2.248 174.092 176.300 0.067 0.000 1.188 46 D CA -1.606 52.432 54.000 0.062 0.000 0.876 46 D CB 0.539 41.366 40.800 0.045 0.000 1.334 46 D HN 0.152 nan 8.370 nan 0.000 0.540 47 P HA 0.370 nan 4.420 nan 0.000 0.270 47 P C 0.309 177.704 177.300 0.159 0.000 1.223 47 P CA -0.590 62.581 63.100 0.119 0.000 0.785 47 P CB 0.610 32.410 31.700 0.168 0.000 0.923 48 G N 1.514 110.429 108.800 0.193 0.000 2.634 48 G HA2 0.388 4.353 3.960 0.008 0.000 0.255 48 G HA3 0.388 4.353 3.960 0.008 0.000 0.255 48 G C -2.313 172.725 174.900 0.231 0.000 1.205 48 G CA -0.896 44.320 45.100 0.194 0.000 0.884 48 G HN 0.438 nan 8.290 nan 0.000 0.549 49 P HA 0.149 nan 4.420 nan 0.000 0.272 49 P C -0.375 176.925 177.300 -0.001 0.000 1.240 49 P CA -0.505 62.617 63.100 0.037 0.000 0.791 49 P CB 0.717 32.428 31.700 0.019 0.000 0.978 50 K N 0.597 120.889 120.400 -0.182 0.000 2.524 50 K HA 0.363 4.688 4.320 0.008 0.000 0.279 50 K C 0.993 177.567 176.600 -0.044 0.000 0.993 50 K CA 1.060 57.209 56.287 -0.230 0.000 1.030 50 K CB -0.671 31.658 32.500 -0.284 0.000 0.891 50 K HN 0.958 nan 8.250 nan 0.000 0.488 51 G N 3.334 112.151 108.800 0.028 0.000 2.334 51 G HA2 -0.084 3.881 3.960 0.008 0.000 0.315 51 G HA3 -0.084 3.881 3.960 0.008 0.000 0.315 51 G C -2.526 172.447 174.900 0.122 0.000 1.284 51 G CA -0.857 44.276 45.100 0.055 0.000 0.985 51 G HN 0.272 nan 8.290 nan 0.000 0.504 52 P HA 0.019 nan 4.420 nan 0.000 0.225 52 P C 1.712 179.205 177.300 0.321 0.000 1.148 52 P CA 2.408 65.599 63.100 0.152 0.000 0.779 52 P CB -0.028 31.742 31.700 0.116 0.000 0.780 53 T N -6.242 108.463 114.554 0.252 0.000 3.122 53 T HA 0.041 4.396 4.350 0.008 0.000 0.250 53 T C 0.162 175.017 174.700 0.259 0.000 1.067 53 T CA -0.423 61.813 62.100 0.226 0.000 0.966 53 T CB -0.904 68.055 68.868 0.152 0.000 1.002 53 T HN -0.085 nan 8.240 nan 0.000 0.542 54 Y N 1.870 122.295 120.300 0.208 0.000 2.404 54 Y HA 0.492 5.046 4.550 0.005 0.000 0.344 54 Y C -0.524 175.539 175.900 0.271 0.000 0.995 54 Y CA -2.070 56.142 58.100 0.187 0.000 1.201 54 Y CB 0.114 38.653 38.460 0.132 0.000 1.151 54 Y HN 0.254 nan 8.280 nan 0.000 0.517 55 c N 7.532 125.970 118.600 -0.270 0.000 2.281 55 c HA 0.374 4.949 4.570 0.008 0.000 0.325 55 c C -0.849 173.079 174.090 -0.270 0.000 1.282 55 c CA -1.075 55.124 56.329 -0.217 0.000 1.640 55 c CB -0.645 41.727 42.510 -0.229 0.000 2.288 55 c HN 0.926 nan 8.230 nan 0.000 0.507 56 W N 3.769 124.890 121.300 -0.298 0.000 3.259 56 W HA 0.272 4.935 4.660 0.004 0.000 0.331 56 W C -1.557 174.899 176.519 -0.104 0.000 1.144 56 W CA -0.304 56.903 57.345 -0.230 0.000 1.227 56 W CB 1.460 30.816 29.460 -0.173 0.000 1.371 56 W HN 0.643 nan 8.180 nan 0.000 0.491 57 D N 3.677 123.702 120.400 -0.626 0.000 2.393 57 D HA 0.107 4.752 4.640 0.008 0.000 0.232 57 D C 0.884 176.995 176.300 -0.314 0.000 1.192 57 D CA 0.406 54.168 54.000 -0.396 0.000 0.882 57 D CB 0.860 41.404 40.800 -0.426 0.000 1.038 57 D HN 0.483 nan 8.370 nan 0.000 0.499 58 E N 2.228 122.445 120.200 0.029 0.000 2.418 58 E HA -0.094 4.260 4.350 0.008 0.000 0.197 58 E C 1.682 178.322 176.600 0.066 0.000 1.026 58 E CA 0.387 56.894 56.400 0.177 0.000 0.862 58 E CB 0.208 30.032 29.700 0.206 0.000 0.799 58 E HN 0.580 nan 8.360 nan 0.000 0.518 59 A N 1.470 124.278 122.820 -0.019 0.000 2.019 59 A HA -0.152 4.173 4.320 0.008 0.000 0.219 59 A C 1.701 179.267 177.584 -0.030 0.000 1.164 59 A CA 1.136 53.157 52.037 -0.026 0.000 0.644 59 A CB 0.042 19.007 19.000 -0.059 0.000 0.805 59 A HN -0.060 nan 8.150 nan 0.000 0.449 60 K N 0.780 121.145 120.400 -0.059 0.000 2.410 60 K HA 0.147 4.472 4.320 0.008 0.000 0.200 60 K C -0.500 176.110 176.600 0.017 0.000 1.023 60 K CA -0.379 55.874 56.287 -0.056 0.000 1.149 60 K CB -0.358 32.060 32.500 -0.136 0.000 0.859 60 K HN 0.363 nan 8.250 nan 0.000 0.514 61 N N 2.262 121.010 118.700 0.080 0.000 2.479 61 N HA 0.004 4.749 4.740 0.008 0.000 0.257 61 N C -1.528 174.022 175.510 0.067 0.000 1.232 61 N CA -1.343 51.791 53.050 0.140 0.000 0.920 61 N CB 0.497 39.078 38.487 0.156 0.000 1.105 61 N HN -0.035 nan 8.380 nan 0.000 0.444 62 P HA -0.021 nan 4.420 nan 0.000 0.223 62 P C 0.743 178.046 177.300 0.005 0.000 1.151 62 P CA 0.944 64.064 63.100 0.032 0.000 0.787 62 P CB 0.195 31.917 31.700 0.036 0.000 0.788 63 G N -1.117 107.676 108.800 -0.011 0.000 3.141 63 G HA2 0.450 4.415 3.960 0.008 0.000 0.218 63 G HA3 0.450 4.415 3.960 0.008 0.000 0.218 63 G C 0.561 175.432 174.900 -0.048 0.000 1.170 63 G CA 0.326 45.401 45.100 -0.042 0.000 0.769 63 G HN 0.619 nan 8.290 nan 0.000 0.546 64 G N -0.580 108.207 108.800 -0.023 0.000 2.497 64 G HA2 0.060 4.025 3.960 0.008 0.000 0.686 64 G HA3 0.060 4.025 3.960 0.008 0.000 0.686 64 G C -3.246 171.656 174.900 0.003 0.000 1.288 64 G CA -1.070 44.023 45.100 -0.011 0.000 0.899 64 G HN 0.079 nan 8.290 nan 0.000 0.608 65 P HA 0.237 nan 4.420 nan 0.000 0.262 65 P C 0.597 177.934 177.300 0.062 0.000 1.182 65 P CA 1.028 64.153 63.100 0.041 0.000 0.761 65 P CB -0.024 31.700 31.700 0.040 0.000 0.795 66 N N -0.828 117.922 118.700 0.083 0.000 2.909 66 N HA -0.186 4.559 4.740 0.008 0.000 0.242 66 N C -0.220 175.321 175.510 0.052 0.000 0.975 66 N CA 0.664 53.783 53.050 0.116 0.000 0.921 66 N CB -0.963 37.626 38.487 0.169 0.000 1.112 66 N HN 0.370 nan 8.380 nan 0.000 0.581 67 R N 0.670 121.136 120.500 -0.058 0.000 2.500 67 R HA 0.773 5.118 4.340 0.008 0.000 0.277 67 R C 0.329 176.568 176.300 -0.102 0.000 1.026 67 R CA -0.430 55.542 56.100 -0.213 0.000 1.058 67 R CB 0.636 30.777 30.300 -0.266 0.000 1.078 67 R HN 0.419 nan 8.270 nan 0.000 0.509 68 c N -1.689 116.829 118.600 -0.137 0.000 3.239 68 c HA 0.509 5.084 4.570 0.008 0.000 0.329 68 c C 1.029 175.068 174.090 -0.086 0.000 1.252 68 c CA -0.665 55.615 56.329 -0.081 0.000 1.323 68 c CB 1.724 44.199 42.510 -0.058 0.000 1.663 68 c HN 0.865 nan 8.230 nan 0.000 0.487 69 S N -0.034 115.623 115.700 -0.071 0.000 2.526 69 S HA 0.286 4.761 4.470 0.008 0.000 0.220 69 S C 0.007 174.568 174.600 -0.066 0.000 1.017 69 S CA 0.333 58.496 58.200 -0.062 0.000 0.930 69 S CB -0.577 62.592 63.200 -0.051 0.000 0.856 69 S HN 1.314 nan 8.310 nan 0.000 0.497 70 N N -0.660 117.988 118.700 -0.087 0.000 2.494 70 N HA 0.434 5.178 4.740 0.008 0.000 0.270 70 N C -0.109 175.320 175.510 -0.136 0.000 1.285 70 N CA -0.561 52.427 53.050 -0.103 0.000 0.812 70 N CB 0.925 39.346 38.487 -0.110 0.000 1.557 70 N HN -0.176 nan 8.380 nan 0.000 0.487 71 S N -0.312 115.305 115.700 -0.138 0.000 2.481 71 S HA -0.039 4.436 4.470 0.008 0.000 0.231 71 S C 0.996 175.450 174.600 -0.244 0.000 0.996 71 S CA 0.556 58.663 58.200 -0.154 0.000 0.942 71 S CB -0.329 62.793 63.200 -0.129 0.000 0.768 71 S HN 0.559 nan 8.310 nan 0.000 0.520 72 K N 1.143 121.359 120.400 -0.308 0.000 2.442 72 K HA 0.000 4.325 4.320 0.008 0.000 0.198 72 K C 1.498 177.678 176.600 -0.701 0.000 1.042 72 K CA 0.669 56.698 56.287 -0.429 0.000 0.958 72 K CB -0.039 32.252 32.500 -0.348 0.000 0.766 72 K HN 0.421 nan 8.250 nan 0.000 0.474 73 Q N -0.294 119.137 119.800 -0.615 0.000 2.320 73 Q HA 0.078 4.423 4.340 0.008 0.000 0.201 73 Q C -0.389 175.355 176.000 -0.427 0.000 0.910 73 Q CA -0.107 55.237 55.803 -0.766 0.000 0.946 73 Q CB 0.388 28.974 28.738 -0.253 0.000 1.062 73 Q HN 0.198 nan 8.270 nan 0.000 0.503 74 c N 0.466 118.920 118.600 -0.244 0.000 2.507 74 c HA 0.345 4.920 4.570 0.008 0.000 0.319 74 c C 0.012 174.236 174.090 0.223 0.000 1.208 74 c CA -1.476 54.883 56.329 0.050 0.000 1.619 74 c CB 1.336 43.859 42.510 0.021 0.000 2.230 74 c HN 0.306 nan 8.230 nan 0.000 0.492 75 D N 0.656 121.229 120.400 0.289 0.000 2.382 75 D HA 0.464 5.109 4.640 0.008 0.000 0.245 75 D C 0.927 177.372 176.300 0.243 0.000 1.120 75 D CA 2.152 56.355 54.000 0.337 0.000 0.890 75 D CB 0.799 41.763 40.800 0.274 0.000 1.201 75 D HN 1.038 nan 8.370 nan 0.000 0.433 76 G N 2.728 111.732 108.800 0.341 0.000 2.574 76 G HA2 -0.263 3.702 3.960 0.008 0.000 0.286 76 G HA3 -0.263 3.702 3.960 0.008 0.000 0.286 76 G C 0.931 175.890 174.900 0.097 0.000 1.212 76 G CA 0.895 46.052 45.100 0.095 0.000 0.979 76 G HN 1.068 nan 8.290 nan 0.000 0.557 77 A N 0.311 123.117 122.820 -0.023 0.000 2.235 77 A HA 0.352 4.677 4.320 0.008 0.000 0.208 77 A C 1.518 179.090 177.584 -0.020 0.000 1.172 77 A CA 1.403 53.428 52.037 -0.020 0.000 0.786 77 A CB -0.230 18.752 19.000 -0.030 0.000 0.804 77 A HN 0.627 nan 8.150 nan 0.000 0.479 78 R N 0.537 121.036 120.500 -0.002 0.000 2.679 78 R HA 0.335 4.680 4.340 0.008 0.000 0.268 78 R C 0.422 176.717 176.300 -0.008 0.000 1.044 78 R CA 0.944 57.048 56.100 0.007 0.000 1.105 78 R CB 0.349 30.671 30.300 0.037 0.000 0.989 78 R HN 0.460 nan 8.270 nan 0.000 0.447 79 T N -2.160 112.389 114.554 -0.007 0.000 2.907 79 T HA 0.292 4.646 4.350 0.008 0.000 0.290 79 T C -0.445 174.252 174.700 -0.004 0.000 1.066 79 T CA -0.904 61.181 62.100 -0.024 0.000 1.012 79 T CB 1.524 70.376 68.868 -0.028 0.000 1.184 79 T HN 0.604 nan 8.240 nan 0.000 0.522 80 c N 3.436 122.025 118.600 -0.018 0.000 2.325 80 c HA 0.693 5.268 4.570 0.008 0.000 0.347 80 c C 1.243 175.345 174.090 0.020 0.000 1.263 80 c CA -0.165 56.164 56.329 -0.000 0.000 1.806 80 c CB -1.239 41.252 42.510 -0.031 0.000 2.405 80 c HN 1.065 nan 8.230 nan 0.000 0.537 81 S N 4.223 119.959 115.700 0.060 0.000 2.589 81 S HA 0.096 4.571 4.470 0.008 0.000 0.265 81 S C 1.283 175.917 174.600 0.056 0.000 1.342 81 S CA 0.231 58.471 58.200 0.068 0.000 1.005 81 S CB 0.941 64.211 63.200 0.117 0.000 0.909 81 S HN 1.191 nan 8.310 nan 0.000 0.555 82 S N 0.880 116.608 115.700 0.046 0.000 2.419 82 S HA -0.146 4.329 4.470 0.008 0.000 0.235 82 S C 1.649 176.282 174.600 0.056 0.000 1.019 82 S CA 1.039 59.261 58.200 0.036 0.000 0.982 82 S CB -1.225 61.992 63.200 0.027 0.000 0.789 82 S HN 1.141 nan 8.310 nan 0.000 0.490 83 S N 0.307 116.071 115.700 0.108 0.000 2.593 83 S HA 0.474 4.949 4.470 0.008 0.000 0.217 83 S C 1.360 176.052 174.600 0.154 0.000 0.966 83 S CA 0.154 58.453 58.200 0.165 0.000 0.914 83 S CB -0.552 62.795 63.200 0.245 0.000 0.776 83 S HN 1.517 nan 8.310 nan 0.000 0.523 84 G N 0.514 109.354 108.800 0.067 0.000 2.212 84 G HA2 -0.229 3.736 3.960 0.008 0.000 0.255 84 G HA3 -0.229 3.736 3.960 0.008 0.000 0.255 84 G C -0.319 174.433 174.900 -0.247 0.000 1.062 84 G CA -0.189 44.859 45.100 -0.088 0.000 0.815 84 G HN 0.489 nan 8.290 nan 0.000 0.497 85 F N -0.461 119.491 119.950 0.003 0.000 2.508 85 F HA 0.550 5.082 4.527 0.008 0.000 0.325 85 F C 1.210 177.015 175.800 0.007 0.000 1.090 85 F CA -1.027 56.979 58.000 0.009 0.000 0.945 85 F CB 1.427 40.432 39.000 0.010 0.000 1.156 85 F HN 0.164 nan 8.300 nan 0.000 0.463 86 c N 2.554 121.268 118.600 0.191 0.000 2.662 86 c HA 0.439 5.014 4.570 0.008 0.000 0.420 86 c C 0.013 174.177 174.090 0.125 0.000 1.314 86 c CA -0.405 55.998 56.329 0.122 0.000 1.963 86 c CB -0.538 42.038 42.510 0.110 0.000 2.686 86 c HN 0.843 nan 8.230 nan 0.000 0.609 87 Q N 2.377 122.222 119.800 0.075 0.000 2.462 87 Q HA 0.674 5.019 4.340 0.008 0.000 0.285 87 Q C -0.292 175.725 176.000 0.028 0.000 1.035 87 Q CA -0.181 55.653 55.803 0.052 0.000 0.799 87 Q CB 1.726 30.492 28.738 0.047 0.000 1.452 87 Q HN 1.342 nan 8.270 nan 0.000 0.404 88 G N 0.323 109.133 108.800 0.017 0.000 2.728 88 G HA2 -0.153 3.812 3.960 0.008 0.000 0.294 88 G HA3 -0.153 3.812 3.960 0.008 0.000 0.294 88 G C -0.682 174.220 174.900 0.004 0.000 1.342 88 G CA -0.360 44.743 45.100 0.006 0.000 0.866 88 G HN 0.875 nan 8.290 nan 0.000 0.534 89 T N -0.158 114.392 114.554 -0.007 0.000 2.889 89 T HA 0.622 4.977 4.350 0.008 0.000 0.291 89 T C 1.679 176.348 174.700 -0.052 0.000 0.995 89 T CA 0.882 62.971 62.100 -0.018 0.000 1.092 89 T CB 1.025 69.885 68.868 -0.013 0.000 0.954 89 T HN 1.933 nan 8.240 nan 0.000 0.506 90 A N 2.911 125.675 122.820 -0.094 0.000 2.014 90 A HA 0.359 4.684 4.320 0.008 0.000 0.218 90 A C 1.888 179.266 177.584 -0.345 0.000 1.163 90 A CA 1.204 53.094 52.037 -0.245 0.000 0.652 90 A CB -1.046 17.746 19.000 -0.347 0.000 0.808 90 A HN 1.901 nan 8.150 nan 0.000 0.449 91 G N -1.611 107.073 108.800 -0.194 0.000 2.136 91 G HA2 -0.220 3.744 3.960 0.008 0.000 0.242 91 G HA3 -0.220 3.744 3.960 0.008 0.000 0.242 91 G C 0.027 174.914 174.900 -0.021 0.000 0.989 91 G CA 0.304 45.350 45.100 -0.090 0.000 0.682 91 G HN 0.702 nan 8.290 nan 0.000 0.522 92 H N 0.388 119.506 119.070 0.079 0.000 2.551 92 H HA 0.621 5.182 4.556 0.008 0.000 0.358 92 H C 1.030 176.429 175.328 0.119 0.000 1.151 92 H CA 0.118 56.222 56.048 0.094 0.000 1.374 92 H CB 1.023 30.829 29.762 0.074 0.000 1.473 92 H HN 0.561 nan 8.280 nan 0.000 0.574 93 A N 1.206 124.208 122.820 0.305 0.000 2.483 93 A HA 0.343 4.668 4.320 0.008 0.000 0.238 93 A C 1.278 179.050 177.584 0.315 0.000 1.070 93 A CA 0.274 52.463 52.037 0.253 0.000 0.770 93 A CB -0.026 19.113 19.000 0.231 0.000 1.008 93 A HN 0.870 nan 8.150 nan 0.000 0.497 94 A N 1.259 124.206 122.820 0.212 0.000 2.119 94 A HA 0.495 4.820 4.320 0.008 0.000 0.216 94 A C 1.113 178.821 177.584 0.207 0.000 1.152 94 A CA 1.644 53.808 52.037 0.211 0.000 0.708 94 A CB -0.433 18.640 19.000 0.122 0.000 0.805 94 A HN 2.180 nan 8.150 nan 0.000 0.460 95 A N 0.000 122.847 122.820 0.045 0.000 2.254 95 A HA 0.000 4.325 4.320 0.008 0.000 0.244 95 A CA 0.000 51.821 52.037 -0.361 0.000 0.836 95 A CB 0.000 18.866 19.000 -0.224 0.000 0.831 95 A HN 0.000 nan 8.150 nan 0.000 0.486