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 1vql_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.647 32.600 0.077 0.000 1.302 2 Q N 1.436 121.228 119.800 -0.012 0.000 2.259 2 Q HA 0.737 5.077 4.340 0.000 0.000 0.246 2 Q C -1.364 174.624 176.000 -0.019 0.000 0.920 2 Q CA -0.132 55.655 55.803 -0.027 0.000 0.895 2 Q CB 1.858 30.594 28.738 -0.003 0.000 1.220 2 Q HN 0.813 nan 8.270 nan 0.000 0.439 3 M N 3.185 122.764 119.600 -0.035 0.000 2.324 3 M HA 0.369 4.849 4.480 0.000 0.000 0.288 3 M C -2.679 173.727 176.300 0.176 0.000 1.097 3 M CA -1.876 53.442 55.300 0.031 0.000 0.928 3 M CB 2.537 35.088 32.600 -0.083 0.000 1.648 3 M HN 0.173 nan 8.290 nan 0.000 0.460 4 P HA 0.183 nan 4.420 nan 0.000 0.276 4 P C -0.434 177.114 177.300 0.414 0.000 1.235 4 P CA -0.067 63.184 63.100 0.252 0.000 0.772 4 P CB 1.137 32.944 31.700 0.180 0.000 0.871 5 R N 4.369 125.069 120.500 0.333 0.000 2.096 5 R HA -0.068 4.272 4.340 0.000 0.000 0.235 5 R C 0.491 176.906 176.300 0.191 0.000 1.127 5 R CA 1.614 57.838 56.100 0.206 0.000 0.968 5 R CB 0.039 30.377 30.300 0.065 0.000 0.861 5 R HN 0.492 nan 8.270 nan 0.000 0.440 6 R N -1.104 119.542 120.500 0.244 0.000 2.673 6 R HA 0.431 4.771 4.340 0.000 0.000 0.281 6 R C -1.334 175.178 176.300 0.353 0.000 0.991 6 R CA -0.640 55.576 56.100 0.194 0.000 0.896 6 R CB 1.998 32.354 30.300 0.093 0.000 1.201 6 R HN 0.120 nan 8.270 nan 0.000 0.457 7 F N -1.687 118.352 119.950 0.148 0.000 2.770 7 F HA 0.433 4.960 4.527 0.000 0.000 0.313 7 F C -1.568 174.330 175.800 0.163 0.000 1.154 7 F CA -1.394 56.689 58.000 0.139 0.000 0.923 7 F CB 1.162 40.242 39.000 0.133 0.000 1.301 7 F HN 0.182 nan 8.300 nan 0.000 0.449 8 N N 1.512 120.403 118.700 0.319 0.000 2.444 8 N HA 0.531 5.271 4.740 0.000 0.000 0.271 8 N C -0.592 175.075 175.510 0.261 0.000 1.069 8 N CA 0.195 53.382 53.050 0.227 0.000 0.965 8 N CB 1.699 40.333 38.487 0.244 0.000 1.092 8 N HN 0.880 nan 8.380 nan 0.000 0.476 9 T N 0.577 115.141 114.554 0.017 0.000 2.693 9 T HA 0.175 4.525 4.350 0.000 0.000 0.304 9 T C -1.607 172.715 174.700 -0.631 0.000 1.471 9 T CA -0.592 61.371 62.100 -0.227 0.000 0.993 9 T CB 0.157 68.983 68.868 -0.070 0.000 1.554 9 T HN 0.304 nan 8.240 nan 0.000 0.496 10 Y N 1.476 121.220 120.300 -0.926 0.000 2.442 10 Y HA 0.483 5.033 4.550 -0.000 0.000 0.330 10 Y C 0.318 175.980 175.900 -0.397 0.000 1.129 10 Y CA -0.483 57.217 58.100 -0.667 0.000 1.365 10 Y CB 0.369 38.587 38.460 -0.403 0.000 1.233 10 Y HN 0.705 nan 8.280 nan 0.000 0.529 11 C N 10.604 129.467 119.300 -0.730 0.000 2.264 11 C HA 0.430 4.890 4.460 0.000 0.000 0.322 11 C C -1.266 173.158 174.990 -0.943 0.000 1.210 11 C CA -2.410 56.307 59.018 -0.501 0.000 1.539 11 C CB 0.062 27.732 27.740 -0.116 0.000 2.167 11 C HN 0.827 nan 8.230 nan 0.000 0.463 12 P HA -0.137 nan 4.420 nan 0.000 0.229 12 P C 0.827 177.814 177.300 -0.523 0.000 1.150 12 P CA 1.518 64.237 63.100 -0.635 0.000 0.765 12 P CB -0.033 31.375 31.700 -0.487 0.000 0.783 13 H N -1.184 117.764 119.070 -0.204 0.000 2.337 13 H HA 0.091 4.647 4.556 -0.000 0.000 0.311 13 H C 2.230 177.488 175.328 -0.117 0.000 1.054 13 H CA 0.665 56.647 56.048 -0.110 0.000 1.385 13 H CB -1.012 28.710 29.762 -0.067 0.000 1.437 13 H HN 0.156 nan 8.280 nan 0.000 0.553 14 C N 0.897 120.170 119.300 -0.044 0.000 2.432 14 C HA -0.056 4.404 4.460 0.000 0.000 0.282 14 C C 1.425 176.360 174.990 -0.092 0.000 1.388 14 C CA 0.613 59.595 59.018 -0.060 0.000 1.777 14 C CB -0.959 26.735 27.740 -0.075 0.000 1.882 14 C HN 0.695 nan 8.230 nan 0.000 0.520 15 N N 1.159 119.725 118.700 -0.224 0.000 2.818 15 N HA -0.157 4.583 4.740 0.000 0.000 0.250 15 N C -0.341 175.151 175.510 -0.030 0.000 1.108 15 N CA 1.508 54.462 53.050 -0.161 0.000 0.745 15 N CB -1.022 37.479 38.487 0.023 0.000 1.104 15 N HN 0.889 nan 8.380 nan 0.000 0.557 16 E N -1.431 118.673 120.200 -0.160 0.000 2.412 16 E HA 0.346 4.696 4.350 0.000 0.000 0.279 16 E C -1.199 175.456 176.600 0.091 0.000 0.984 16 E CA -0.860 55.600 56.400 0.100 0.000 0.788 16 E CB 0.613 30.364 29.700 0.087 0.000 1.277 16 E HN 0.121 nan 8.360 nan 0.000 0.455 17 H N 0.646 119.782 119.070 0.110 0.000 2.886 17 H HA 0.290 4.846 4.556 0.000 0.000 0.329 17 H C -0.558 174.817 175.328 0.078 0.000 1.044 17 H CA 0.744 56.864 56.048 0.119 0.000 1.456 17 H CB 0.820 30.667 29.762 0.142 0.000 1.464 17 H HN 0.388 nan 8.280 nan 0.000 0.573 18 Q N 0.900 120.783 119.800 0.138 0.000 2.565 18 Q HA 0.210 4.550 4.340 0.000 0.000 0.294 18 Q C -0.885 175.186 176.000 0.119 0.000 1.005 18 Q CA -0.961 54.891 55.803 0.082 0.000 0.771 18 Q CB 2.495 31.217 28.738 -0.027 0.000 1.486 18 Q HN 0.705 nan 8.270 nan 0.000 0.422 19 E N 0.587 120.805 120.200 0.031 0.000 2.360 19 E HA 0.140 4.490 4.350 0.000 0.000 0.269 19 E C -1.191 175.362 176.600 -0.077 0.000 1.022 19 E CA 0.105 56.520 56.400 0.025 0.000 0.887 19 E CB 0.530 30.233 29.700 0.006 0.000 0.990 19 E HN 0.408 nan 8.360 nan 0.000 0.426 20 H N 1.604 120.542 119.070 -0.220 0.000 2.679 20 H HA 0.296 4.852 4.556 -0.000 0.000 0.367 20 H C -0.789 174.414 175.328 -0.208 0.000 1.162 20 H CA -0.748 55.169 56.048 -0.218 0.000 1.181 20 H CB 1.566 31.157 29.762 -0.285 0.000 1.693 20 H HN 0.429 nan 8.280 nan 0.000 0.538 21 E N 2.002 122.187 120.200 -0.025 0.000 2.171 21 E HA 0.394 4.744 4.350 0.000 0.000 0.271 21 E C -1.185 175.370 176.600 -0.075 0.000 0.916 21 E CA -0.777 55.593 56.400 -0.052 0.000 0.774 21 E CB 1.485 31.140 29.700 -0.076 0.000 1.128 21 E HN 0.316 nan 8.360 nan 0.000 0.403 22 V N 4.193 124.058 119.914 -0.082 0.000 2.427 22 V HA 0.370 4.490 4.120 0.000 0.000 0.286 22 V C 0.053 175.944 176.094 -0.338 0.000 1.034 22 V CA -0.405 61.801 62.300 -0.156 0.000 0.893 22 V CB 1.369 33.263 31.823 0.118 0.000 0.982 22 V HN 0.705 nan 8.190 nan 0.000 0.452 23 E N 3.637 123.664 120.200 -0.287 0.000 2.340 23 E HA 0.460 4.810 4.350 0.000 0.000 0.273 23 E C -1.121 175.416 176.600 -0.104 0.000 0.891 23 E CA -0.962 55.266 56.400 -0.286 0.000 0.757 23 E CB 2.102 31.676 29.700 -0.211 0.000 1.231 23 E HN 0.586 nan 8.360 nan 0.000 0.439 24 K N 1.714 122.111 120.400 -0.005 0.000 2.322 24 K HA 0.200 4.520 4.320 0.000 0.000 0.283 24 K C -0.524 176.069 176.600 -0.012 0.000 1.042 24 K CA -0.488 55.830 56.287 0.052 0.000 0.958 24 K CB 1.315 33.883 32.500 0.114 0.000 0.984 24 K HN 0.279 nan 8.250 nan 0.000 0.473 25 V N 4.866 124.768 119.914 -0.019 0.000 2.458 25 V HA -0.020 4.100 4.120 0.000 0.000 0.287 25 V C 0.673 176.760 176.094 -0.012 0.000 1.009 25 V CA 0.320 62.608 62.300 -0.019 0.000 1.091 25 V CB -0.200 31.616 31.823 -0.012 0.000 0.960 25 V HN 0.629 nan 8.190 nan 0.000 0.476 26 R N 3.307 123.799 120.500 -0.013 0.000 2.357 26 R HA 0.362 4.702 4.340 0.000 0.000 0.296 26 R C 0.282 176.579 176.300 -0.005 0.000 1.052 26 R CA -0.374 55.721 56.100 -0.009 0.000 0.988 26 R CB 1.016 31.308 30.300 -0.012 0.000 1.025 26 R HN 0.702 nan 8.270 nan 0.000 0.469 27 S N 1.000 116.698 115.700 -0.002 0.000 2.549 27 S HA 0.100 4.570 4.470 0.000 0.000 0.286 27 S C 0.423 175.024 174.600 0.002 0.000 1.314 27 S CA -0.415 57.786 58.200 0.001 0.000 1.062 27 S CB 1.076 64.277 63.200 0.002 0.000 0.865 27 S HN 0.715 nan 8.310 nan 0.000 0.498 28 G N 2.149 110.952 108.800 0.005 0.000 2.395 28 G HA2 0.406 4.366 3.960 0.000 0.000 0.283 28 G HA3 0.406 4.366 3.960 0.000 0.000 0.283 28 G C -0.233 174.671 174.900 0.006 0.000 1.178 28 G CA -0.703 44.400 45.100 0.005 0.000 0.837 28 G HN 0.645 nan 8.290 nan 0.000 0.518 29 R N 1.026 121.529 120.500 0.004 0.000 2.543 29 R HA 0.125 4.465 4.340 0.000 0.000 0.277 29 R C 0.635 176.940 176.300 0.008 0.000 1.074 29 R CA -0.017 56.085 56.100 0.005 0.000 1.076 29 R CB 0.471 30.772 30.300 0.002 0.000 0.993 29 R HN 0.621 nan 8.270 nan 0.000 0.459 30 Q N 0.169 119.975 119.800 0.008 0.000 2.318 30 Q HA 0.081 4.421 4.340 0.000 0.000 0.222 30 Q C 0.871 176.875 176.000 0.007 0.000 1.003 30 Q CA 0.129 55.939 55.803 0.011 0.000 0.936 30 Q CB 1.258 30.003 28.738 0.013 0.000 1.204 30 Q HN 0.776 nan 8.270 nan 0.000 0.524 31 T N -4.019 110.540 114.554 0.009 0.000 2.990 31 T HA 0.237 4.587 4.350 0.000 0.000 0.249 31 T C 1.165 175.864 174.700 -0.000 0.000 1.039 31 T CA 0.358 62.461 62.100 0.005 0.000 1.036 31 T CB 0.234 69.108 68.868 0.010 0.000 0.994 31 T HN 0.931 nan 8.240 nan 0.000 0.489 32 G N 1.709 110.509 108.800 -0.001 0.000 2.160 32 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 32 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 32 G C 0.445 175.335 174.900 -0.017 0.000 1.008 32 G CA 0.560 45.652 45.100 -0.014 0.000 0.724 32 G HN 0.555 nan 8.290 nan 0.000 0.514 33 M N -1.265 118.335 119.600 0.000 0.000 2.416 33 M HA 0.278 4.758 4.480 0.000 0.000 0.337 33 M C 0.800 177.119 176.300 0.031 0.000 1.074 33 M CA -0.228 55.075 55.300 0.006 0.000 0.968 33 M CB 0.615 33.221 32.600 0.010 0.000 1.472 33 M HN 0.006 nan 8.290 nan 0.000 0.539 34 K N -0.156 120.271 120.400 0.044 0.000 2.138 34 K HA -0.001 4.319 4.320 0.000 0.000 0.251 34 K C 0.336 177.013 176.600 0.128 0.000 1.015 34 K CA -0.062 56.286 56.287 0.101 0.000 0.917 34 K CB 0.353 32.919 32.500 0.111 0.000 1.021 34 K HN 0.194 nan 8.250 nan 0.000 0.485 35 W N 2.067 123.377 121.300 0.016 0.000 2.338 35 W HA -0.239 4.421 4.660 0.000 0.000 0.304 35 W C 1.453 177.991 176.519 0.031 0.000 1.212 35 W CA 1.308 58.666 57.345 0.021 0.000 1.264 35 W CB -0.198 29.278 29.460 0.027 0.000 1.142 35 W HN 0.613 nan 8.180 nan 0.000 0.512 36 I N 1.427 122.089 120.570 0.154 0.000 2.264 36 I HA -0.317 3.853 4.170 0.000 0.000 0.248 36 I C 1.953 177.937 176.117 -0.222 0.000 1.111 36 I CA 2.155 63.412 61.300 -0.071 0.000 1.382 36 I CB -0.710 37.413 38.000 0.205 0.000 1.060 36 I HN 0.006 nan 8.210 nan 0.000 0.418 37 D N 0.154 120.469 120.400 -0.142 0.000 2.144 37 D HA -0.167 4.473 4.640 0.000 0.000 0.199 37 D C 2.274 178.410 176.300 -0.273 0.000 0.984 37 D CA 1.108 55.004 54.000 -0.174 0.000 0.834 37 D CB -0.182 40.564 40.800 -0.090 0.000 0.955 37 D HN 0.444 nan 8.370 nan 0.000 0.465 38 R N 0.510 120.831 120.500 -0.298 0.000 2.115 38 R HA -0.043 4.297 4.340 0.000 0.000 0.226 38 R C 2.341 178.380 176.300 -0.435 0.000 1.100 38 R CA 0.543 56.456 56.100 -0.311 0.000 0.980 38 R CB -0.140 30.009 30.300 -0.252 0.000 0.875 38 R HN 0.226 nan 8.270 nan 0.000 0.445 39 Q N 1.040 120.446 119.800 -0.658 0.000 2.172 39 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 39 Q C 2.157 177.789 176.000 -0.615 0.000 0.964 39 Q CA 1.199 56.628 55.803 -0.622 0.000 0.855 39 Q CB 0.116 28.334 28.738 -0.866 0.000 0.918 39 Q HN 0.190 nan 8.270 nan 0.000 0.444 40 R N 0.395 120.340 120.500 -0.925 0.000 2.081 40 R HA -0.165 4.175 4.340 0.000 0.000 0.235 40 R C 1.791 177.629 176.300 -0.770 0.000 1.131 40 R CA 1.887 57.059 56.100 -1.545 0.000 0.960 40 R CB -0.006 29.612 30.300 -1.136 0.000 0.856 40 R HN 0.301 nan 8.270 nan 0.000 0.436 41 E N -0.269 119.650 120.200 -0.469 0.000 2.072 41 E HA -0.146 4.204 4.350 0.000 0.000 0.191 41 E C 2.266 178.732 176.600 -0.223 0.000 0.985 41 E CA 0.974 57.204 56.400 -0.284 0.000 0.801 41 E CB 0.023 29.597 29.700 -0.209 0.000 0.750 41 E HN 0.315 nan 8.360 nan 0.000 0.452 42 R N 0.527 120.891 120.500 -0.227 0.000 2.081 42 R HA -0.057 4.283 4.340 0.000 0.000 0.235 42 R C 1.358 177.598 176.300 -0.099 0.000 1.131 42 R CA 1.131 57.146 56.100 -0.142 0.000 0.960 42 R CB -0.057 30.166 30.300 -0.129 0.000 0.856 42 R HN 0.097 nan 8.270 nan 0.000 0.436 43 N N -0.316 118.316 118.700 -0.113 0.000 2.336 43 N HA 0.037 4.777 4.740 0.000 0.000 0.189 43 N C -0.539 174.987 175.510 0.026 0.000 1.113 43 N CA 0.294 53.349 53.050 0.008 0.000 0.858 43 N CB 0.822 39.404 38.487 0.158 0.000 0.970 43 N HN -0.083 nan 8.380 nan 0.000 0.471 44 S N -0.413 115.244 115.700 -0.071 0.000 2.457 44 S HA 0.736 5.206 4.470 0.000 0.000 0.289 44 S C 0.714 175.296 174.600 -0.031 0.000 1.163 44 S CA -0.601 57.579 58.200 -0.034 0.000 1.078 44 S CB 1.804 64.942 63.200 -0.103 0.000 0.987 44 S HN 0.401 nan 8.310 nan 0.000 0.482 45 G N 2.108 110.906 108.800 -0.004 0.000 3.400 45 G HA2 0.470 4.430 3.960 0.000 0.000 0.167 45 G HA3 0.470 4.430 3.960 0.000 0.000 0.167 45 G C -0.958 173.942 174.900 -0.000 0.000 1.196 45 G CA -0.615 44.480 45.100 -0.008 0.000 1.174 45 G HN 0.592 nan 8.290 nan 0.000 0.681 46 I N 2.065 122.636 120.570 0.002 0.000 2.395 46 I HA 0.490 4.660 4.170 0.000 0.000 0.289 46 I C 1.045 177.168 176.117 0.009 0.000 1.023 46 I CA 1.046 62.348 61.300 0.004 0.000 1.350 46 I CB 0.802 38.803 38.000 0.002 0.000 1.409 46 I HN 1.142 nan 8.210 nan 0.000 0.507 47 G N 5.486 114.292 108.800 0.009 0.000 2.568 47 G HA2 -0.275 3.685 3.960 0.000 0.000 0.222 47 G HA3 -0.275 3.685 3.960 0.000 0.000 0.222 47 G C -0.408 174.503 174.900 0.018 0.000 1.321 47 G CA -0.498 44.609 45.100 0.012 0.000 0.893 47 G HN 0.744 nan 8.290 nan 0.000 0.569 48 N N 0.890 119.601 118.700 0.019 0.000 2.508 48 N HA 0.404 5.144 4.740 0.000 0.000 0.264 48 N C 0.042 175.574 175.510 0.038 0.000 1.216 48 N CA 0.410 53.475 53.050 0.024 0.000 0.943 48 N CB 0.552 39.049 38.487 0.017 0.000 1.113 48 N HN 0.418 nan 8.380 nan 0.000 0.447 49 D N 2.582 123.016 120.400 0.057 0.000 2.755 49 D HA 0.217 4.857 4.640 0.000 0.000 0.257 49 D C 1.202 177.555 176.300 0.087 0.000 1.291 49 D CA 0.180 54.241 54.000 0.102 0.000 0.836 49 D CB -0.251 40.645 40.800 0.161 0.000 1.059 49 D HN 0.773 nan 8.370 nan 0.000 0.486 50 G N 3.104 111.917 108.800 0.022 0.000 2.634 50 G HA2 -0.456 3.504 3.960 0.000 0.000 0.309 50 G HA3 -0.456 3.504 3.960 0.000 0.000 0.309 50 G C 1.213 176.052 174.900 -0.102 0.000 1.265 50 G CA 0.888 45.964 45.100 -0.039 0.000 0.998 50 G HN 0.426 nan 8.290 nan 0.000 0.551 51 K N -0.092 120.158 120.400 -0.251 0.000 2.211 51 K HA 0.029 4.349 4.320 0.000 0.000 0.204 51 K C 2.141 178.533 176.600 -0.347 0.000 1.047 51 K CA 2.284 58.361 56.287 -0.350 0.000 0.935 51 K CB -0.306 31.884 32.500 -0.516 0.000 0.728 51 K HN 0.440 nan 8.250 nan 0.000 0.452 52 F N 1.362 121.305 119.950 -0.012 0.000 2.769 52 F HA 0.100 4.627 4.527 -0.000 0.000 0.304 52 F C 1.440 177.231 175.800 -0.015 0.000 1.158 52 F CA -0.139 57.849 58.000 -0.019 0.000 1.398 52 F CB 0.423 39.402 39.000 -0.034 0.000 1.094 52 F HN 0.007 nan 8.300 nan 0.000 0.553 53 S N -1.081 114.669 115.700 0.084 0.000 2.540 53 S HA 0.123 4.593 4.470 0.000 0.000 0.222 53 S C 0.727 175.344 174.600 0.028 0.000 1.008 53 S CA -0.322 57.912 58.200 0.057 0.000 0.939 53 S CB 0.194 63.417 63.200 0.038 0.000 0.865 53 S HN 0.135 nan 8.310 nan 0.000 0.499 54 K N 1.874 122.280 120.400 0.010 0.000 2.168 54 K HA 0.415 4.735 4.320 0.000 0.000 0.258 54 K C -0.207 176.402 176.600 0.016 0.000 1.010 54 K CA -0.274 56.013 56.287 0.001 0.000 0.929 54 K CB 0.977 33.463 32.500 -0.023 0.000 0.998 54 K HN 0.102 nan 8.250 nan 0.000 0.479 55 V N -1.166 118.755 119.914 0.011 0.000 2.914 55 V HA 0.408 4.528 4.120 0.000 0.000 0.314 55 V C -2.464 173.637 176.094 0.011 0.000 1.084 55 V CA -2.473 59.836 62.300 0.016 0.000 0.963 55 V CB 0.742 32.573 31.823 0.013 0.000 1.025 55 V HN 0.651 nan 8.190 nan 0.000 0.432 56 P HA 0.117 nan 4.420 nan 0.000 0.261 56 P C 0.677 177.981 177.300 0.007 0.000 1.140 56 P CA 1.407 64.513 63.100 0.011 0.000 0.757 56 P CB -0.147 31.560 31.700 0.011 0.000 0.735 57 G N 2.171 110.974 108.800 0.006 0.000 2.479 57 G HA2 0.426 4.386 3.960 0.000 0.000 0.275 57 G HA3 0.426 4.386 3.960 0.000 0.000 0.275 57 G C 0.661 175.563 174.900 0.003 0.000 1.421 57 G CA -0.130 44.972 45.100 0.003 0.000 1.059 57 G HN 0.670 nan 8.290 nan 0.000 0.535 58 G N -1.845 106.956 108.800 0.001 0.000 2.630 58 G HA2 0.507 4.467 3.960 0.000 0.000 0.223 58 G HA3 0.507 4.467 3.960 0.000 0.000 0.223 58 G C -0.978 173.922 174.900 -0.000 0.000 1.434 58 G CA -0.349 44.752 45.100 0.000 0.000 1.057 58 G HN 0.472 nan 8.290 nan 0.000 0.570 59 D N -0.680 119.719 120.400 -0.002 0.000 2.934 59 D HA 0.355 4.995 4.640 0.000 0.000 0.230 59 D C -0.761 175.536 176.300 -0.004 0.000 1.204 59 D CA -0.596 53.401 54.000 -0.004 0.000 0.873 59 D CB 2.641 43.438 40.800 -0.005 0.000 1.645 59 D HN 0.090 nan 8.370 nan 0.000 0.502 60 K N 2.069 122.466 120.400 -0.005 0.000 2.237 60 K HA 0.251 4.571 4.320 0.000 0.000 0.270 60 K C -1.265 175.331 176.600 -0.007 0.000 1.015 60 K CA -1.286 54.998 56.287 -0.005 0.000 0.949 60 K CB 0.607 33.104 32.500 -0.005 0.000 0.976 60 K HN 0.079 nan 8.250 nan 0.000 0.472 61 P HA -0.105 nan 4.420 nan 0.000 0.217 61 P C -0.486 176.808 177.300 -0.010 0.000 1.148 61 P CA 1.169 64.265 63.100 -0.006 0.000 0.828 61 P CB 0.288 31.987 31.700 -0.002 0.000 0.783 62 T N 0.455 115.002 114.554 -0.012 0.000 2.912 62 T HA 0.370 4.720 4.350 0.000 0.000 0.299 62 T C -0.288 174.394 174.700 -0.030 0.000 1.052 62 T CA -0.825 61.262 62.100 -0.021 0.000 0.996 62 T CB 2.440 71.299 68.868 -0.015 0.000 1.070 62 T HN -0.148 nan 8.240 nan 0.000 0.465 63 K N 1.762 122.132 120.400 -0.049 0.000 2.139 63 K HA 0.551 4.871 4.320 0.000 0.000 0.243 63 K C -0.160 176.379 176.600 -0.101 0.000 0.983 63 K CA -0.863 55.387 56.287 -0.061 0.000 0.890 63 K CB 1.823 34.286 32.500 -0.063 0.000 1.090 63 K HN 0.444 nan 8.250 nan 0.000 0.445 64 K N 0.874 121.210 120.400 -0.107 0.000 2.098 64 K HA 0.205 4.525 4.320 0.000 0.000 0.257 64 K C -0.287 176.152 176.600 -0.268 0.000 0.999 64 K CA -0.372 55.813 56.287 -0.171 0.000 0.924 64 K CB 0.653 33.098 32.500 -0.091 0.000 1.028 64 K HN 0.476 nan 8.250 nan 0.000 0.466 65 T N 1.110 115.363 114.554 -0.502 0.000 2.934 65 T HA -0.037 4.313 4.350 0.000 0.000 0.306 65 T C -0.118 174.414 174.700 -0.280 0.000 1.042 65 T CA 0.021 61.778 62.100 -0.573 0.000 1.145 65 T CB 0.205 68.356 68.868 -1.195 0.000 0.982 65 T HN 0.468 nan 8.240 nan 0.000 0.544 66 D N 3.242 123.532 120.400 -0.184 0.000 2.412 66 D HA 0.398 5.038 4.640 0.000 0.000 0.276 66 D C -0.664 175.598 176.300 -0.063 0.000 1.196 66 D CA -0.444 53.506 54.000 -0.084 0.000 0.905 66 D CB -0.153 40.610 40.800 -0.062 0.000 1.081 66 D HN 0.420 nan 8.370 nan 0.000 0.502 67 L N 1.335 122.525 121.223 -0.056 0.000 2.323 67 L HA 0.596 4.936 4.340 0.000 0.000 0.265 67 L C 0.354 177.126 176.870 -0.163 0.000 1.012 67 L CA -1.099 53.666 54.840 -0.125 0.000 0.820 67 L CB 2.171 44.091 42.059 -0.231 0.000 1.334 67 L HN -0.090 nan 8.230 nan 0.000 0.427 68 K N 0.864 121.112 120.400 -0.252 0.000 2.221 68 K HA 0.518 4.838 4.320 0.000 0.000 0.258 68 K C -1.764 174.606 176.600 -0.383 0.000 0.944 68 K CA -0.640 55.537 56.287 -0.183 0.000 0.823 68 K CB 1.846 34.291 32.500 -0.093 0.000 1.113 68 K HN 0.318 nan 8.250 nan 0.000 0.431 69 Y N 1.825 122.035 120.300 -0.150 0.000 2.388 69 Y HA 0.300 4.850 4.550 0.000 0.000 0.328 69 Y C 0.075 176.004 175.900 0.048 0.000 0.963 69 Y CA -0.757 57.256 58.100 -0.146 0.000 1.240 69 Y CB 1.152 39.288 38.460 -0.541 0.000 1.118 69 Y HN 0.197 nan 8.280 nan 0.000 0.484 70 R N 2.117 122.705 120.500 0.147 0.000 2.207 70 R HA 0.305 4.645 4.340 0.000 0.000 0.334 70 R C -0.533 175.703 176.300 -0.108 0.000 1.013 70 R CA -0.581 55.559 56.100 0.067 0.000 0.858 70 R CB 1.136 31.422 30.300 -0.023 0.000 1.094 70 R HN 0.761 nan 8.270 nan 0.000 0.457 71 C N 3.025 122.175 119.300 -0.250 0.000 2.634 71 C HA 0.131 4.591 4.460 0.000 0.000 0.418 71 C C 1.988 176.773 174.990 -0.343 0.000 1.373 71 C CA -0.116 58.507 59.018 -0.659 0.000 1.756 71 C CB -0.331 27.197 27.740 -0.353 0.000 2.589 71 C HN 1.003 nan 8.230 nan 0.000 0.602 72 G N 2.885 111.480 108.800 -0.341 0.000 2.598 72 G HA2 -0.067 3.893 3.960 0.000 0.000 0.215 72 G HA3 -0.067 3.893 3.960 0.000 0.000 0.215 72 G C 1.352 176.180 174.900 -0.121 0.000 1.131 72 G CA 0.891 45.888 45.100 -0.172 0.000 0.785 72 G HN 0.916 nan 8.290 nan 0.000 0.539 73 E N -0.888 119.235 120.200 -0.128 0.000 2.364 73 E HA -0.013 4.337 4.350 0.000 0.000 0.203 73 E C 2.114 178.672 176.600 -0.070 0.000 0.888 73 E CA 0.604 56.955 56.400 -0.081 0.000 0.989 73 E CB 0.157 29.820 29.700 -0.063 0.000 0.985 73 E HN 0.382 nan 8.360 nan 0.000 0.499 74 C N -1.146 118.106 119.300 -0.079 0.000 2.799 74 C HA 0.592 5.052 4.460 0.000 0.000 0.267 74 C C 1.745 176.696 174.990 -0.066 0.000 1.257 74 C CA 0.343 59.325 59.018 -0.060 0.000 1.702 74 C CB -0.422 27.292 27.740 -0.044 0.000 1.934 74 C HN 0.530 nan 8.230 nan 0.000 0.594 75 G N 1.300 110.054 108.800 -0.077 0.000 2.196 75 G HA2 -0.258 3.702 3.960 0.000 0.000 0.268 75 G HA3 -0.258 3.702 3.960 0.000 0.000 0.268 75 G C 0.008 174.874 174.900 -0.058 0.000 0.975 75 G CA 0.724 45.783 45.100 -0.068 0.000 0.648 75 G HN 0.739 nan 8.290 nan 0.000 0.538 76 K N 0.370 120.738 120.400 -0.053 0.000 2.098 76 K HA 0.726 5.046 4.320 0.000 0.000 0.261 76 K C 0.380 177.036 176.600 0.093 0.000 0.987 76 K CA 0.057 56.313 56.287 -0.051 0.000 0.916 76 K CB 1.649 34.002 32.500 -0.246 0.000 1.039 76 K HN 0.433 nan 8.250 nan 0.000 0.455 77 A N 2.042 124.935 122.820 0.123 0.000 2.330 77 A HA 0.532 4.852 4.320 0.000 0.000 0.329 77 A C -0.932 176.876 177.584 0.374 0.000 1.135 77 A CA -0.656 51.513 52.037 0.220 0.000 0.817 77 A CB 0.743 19.802 19.000 0.099 0.000 1.269 77 A HN 0.940 nan 8.150 nan 0.000 0.469 78 H N -0.420 118.821 119.070 0.284 0.000 2.946 78 H HA 0.756 5.312 4.556 0.000 0.000 0.365 78 H C -1.868 173.620 175.328 0.268 0.000 1.197 78 H CA -1.011 55.182 56.048 0.242 0.000 1.131 78 H CB 0.799 30.634 29.762 0.122 0.000 1.849 78 H HN 0.511 nan 8.280 nan 0.000 0.555 79 L N 1.044 122.393 121.223 0.210 0.000 2.322 79 L HA 0.666 5.006 4.340 0.000 0.000 0.269 79 L C 0.251 177.233 176.870 0.187 0.000 1.012 79 L CA -0.931 54.022 54.840 0.188 0.000 0.815 79 L CB 1.842 43.993 42.059 0.154 0.000 1.295 79 L HN 0.518 nan 8.230 nan 0.000 0.438 80 R N -0.103 120.524 120.500 0.211 0.000 2.836 80 R HA 0.383 4.723 4.340 0.000 0.000 0.269 80 R C -1.091 175.321 176.300 0.185 0.000 1.010 80 R CA -1.028 55.164 56.100 0.153 0.000 0.930 80 R CB 2.069 32.393 30.300 0.040 0.000 1.218 80 R HN 0.535 nan 8.270 nan 0.000 0.473 81 E N 0.166 120.461 120.200 0.158 0.000 2.415 81 E HA 0.094 4.444 4.350 0.000 0.000 0.262 81 E C 0.035 176.776 176.600 0.236 0.000 1.038 81 E CA 0.177 56.672 56.400 0.158 0.000 0.921 81 E CB 0.779 30.561 29.700 0.137 0.000 0.950 81 E HN 0.616 nan 8.360 nan 0.000 0.438 82 G N 1.636 110.539 108.800 0.171 0.000 2.521 82 G HA2 0.497 4.457 3.960 0.000 0.000 0.323 82 G HA3 0.497 4.457 3.960 0.000 0.000 0.323 82 G C -1.531 173.500 174.900 0.219 0.000 1.211 82 G CA -0.770 44.400 45.100 0.116 0.000 0.979 82 G HN 0.620 nan 8.290 nan 0.000 0.490 83 W N -0.377 120.944 121.300 0.035 0.000 2.915 83 W HA 0.705 5.365 4.660 -0.000 0.000 0.337 83 W C -0.157 176.367 176.519 0.009 0.000 1.102 83 W CA -1.596 55.760 57.345 0.019 0.000 1.224 83 W CB 1.103 30.571 29.460 0.014 0.000 1.416 83 W HN 0.455 nan 8.180 nan 0.000 0.503 84 R N 2.372 122.918 120.500 0.078 0.000 2.538 84 R HA 0.414 4.754 4.340 0.000 0.000 0.282 84 R C -0.366 175.931 176.300 -0.005 0.000 1.009 84 R CA 0.665 56.761 56.100 -0.007 0.000 1.063 84 R CB 0.334 30.661 30.300 0.045 0.000 0.945 84 R HN 0.656 nan 8.270 nan 0.000 0.414 85 A N 1.802 124.558 122.820 -0.106 0.000 2.456 85 A HA 0.430 4.750 4.320 0.000 0.000 0.288 85 A C 0.770 178.312 177.584 -0.071 0.000 1.042 85 A CA -0.397 51.599 52.037 -0.069 0.000 0.738 85 A CB 1.637 20.531 19.000 -0.176 0.000 1.266 85 A HN 0.765 nan 8.150 nan 0.000 0.407 86 G N 0.999 109.781 108.800 -0.029 0.000 2.446 86 G HA2 0.034 3.994 3.960 0.000 0.000 0.217 86 G HA3 0.034 3.994 3.960 0.000 0.000 0.217 86 G C 0.835 175.706 174.900 -0.049 0.000 1.168 86 G CA 1.153 46.234 45.100 -0.032 0.000 0.771 86 G HN 0.779 nan 8.290 nan 0.000 0.551 87 R N -1.647 118.820 120.500 -0.054 0.000 2.774 87 R HA 0.622 4.962 4.340 0.000 0.000 0.272 87 R C -2.193 174.044 176.300 -0.106 0.000 1.000 87 R CA -0.855 55.202 56.100 -0.072 0.000 0.906 87 R CB 1.818 32.088 30.300 -0.049 0.000 1.227 87 R HN 0.118 nan 8.270 nan 0.000 0.468 88 L N 2.056 123.185 121.223 -0.157 0.000 2.518 88 L HA 0.402 4.742 4.340 0.000 0.000 0.262 88 L C -1.457 175.197 176.870 -0.360 0.000 0.982 88 L CA -0.001 54.682 54.840 -0.261 0.000 0.873 88 L CB 1.719 43.572 42.059 -0.343 0.000 1.198 88 L HN 0.594 nan 8.230 nan 0.000 0.427 89 E N 4.143 124.166 120.200 -0.294 0.000 2.171 89 E HA 0.445 4.795 4.350 0.000 0.000 0.271 89 E C -1.202 175.235 176.600 -0.273 0.000 0.916 89 E CA -0.609 55.656 56.400 -0.224 0.000 0.774 89 E CB 1.614 31.273 29.700 -0.068 0.000 1.128 89 E HN 0.340 nan 8.360 nan 0.000 0.403 90 F N 1.309 121.276 119.950 0.028 0.000 2.371 90 F HA 0.178 4.705 4.527 -0.000 0.000 0.329 90 F C 0.860 176.683 175.800 0.040 0.000 1.107 90 F CA -0.514 57.511 58.000 0.042 0.000 1.137 90 F CB 0.764 39.787 39.000 0.039 0.000 1.214 90 F HN 0.196 nan 8.300 nan 0.000 0.536 91 Q N 2.720 122.664 119.800 0.239 0.000 2.398 91 Q HA 0.380 4.720 4.340 0.000 0.000 0.251 91 Q C -0.698 175.388 176.000 0.144 0.000 0.999 91 Q CA -0.487 55.405 55.803 0.148 0.000 0.874 91 Q CB 1.307 30.109 28.738 0.106 0.000 1.215 91 Q HN 0.694 nan 8.270 nan 0.000 0.470 92 E N 0.000 120.267 120.200 0.112 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.448 56.400 0.080 0.000 0.976 92 E CB 0.000 29.744 29.700 0.073 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440