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 1vq4_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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 Q N 1.769 121.560 119.800 -0.015 0.000 2.227 2 Q HA 0.759 5.099 4.340 0.000 0.000 0.245 2 Q C -1.264 174.714 176.000 -0.036 0.000 0.926 2 Q CA -0.240 55.544 55.803 -0.031 0.000 0.895 2 Q CB 2.319 31.055 28.738 -0.004 0.000 1.230 2 Q HN 0.854 nan 8.270 nan 0.000 0.450 3 M N 2.733 122.296 119.600 -0.062 0.000 2.322 3 M HA 0.358 4.838 4.480 0.000 0.000 0.286 3 M C -2.693 173.686 176.300 0.130 0.000 1.111 3 M CA -1.811 53.481 55.300 -0.013 0.000 0.941 3 M CB 2.854 35.384 32.600 -0.115 0.000 1.671 3 M HN 0.193 nan 8.290 nan 0.000 0.470 4 P HA 0.087 nan 4.420 nan 0.000 0.267 4 P C -0.560 177.021 177.300 0.468 0.000 1.205 4 P CA 0.088 63.366 63.100 0.297 0.000 0.765 4 P CB 1.044 32.908 31.700 0.273 0.000 0.828 5 R N 4.353 125.085 120.500 0.387 0.000 2.120 5 R HA -0.055 4.285 4.340 0.000 0.000 0.234 5 R C 0.549 176.975 176.300 0.210 0.000 1.123 5 R CA 1.548 57.826 56.100 0.296 0.000 0.975 5 R CB 0.064 30.438 30.300 0.123 0.000 0.866 5 R HN 0.491 nan 8.270 nan 0.000 0.446 6 R N -1.197 119.444 120.500 0.234 0.000 2.771 6 R HA 0.463 4.803 4.340 0.000 0.000 0.274 6 R C -1.361 175.118 176.300 0.299 0.000 0.987 6 R CA -0.619 55.568 56.100 0.145 0.000 0.908 6 R CB 2.024 32.370 30.300 0.077 0.000 1.213 6 R HN 0.109 nan 8.270 nan 0.000 0.468 7 F N -1.955 118.099 119.950 0.173 0.000 2.793 7 F HA 0.380 4.907 4.527 0.000 0.000 0.316 7 F C -1.748 174.169 175.800 0.196 0.000 1.147 7 F CA -1.394 56.704 58.000 0.163 0.000 0.930 7 F CB 0.795 39.889 39.000 0.156 0.000 1.277 7 F HN 0.221 nan 8.300 nan 0.000 0.443 8 N N 1.154 120.111 118.700 0.428 0.000 2.530 8 N HA 0.604 5.344 4.740 0.000 0.000 0.277 8 N C -0.504 175.282 175.510 0.460 0.000 1.168 8 N CA 0.287 53.548 53.050 0.351 0.000 0.979 8 N CB 1.672 40.341 38.487 0.303 0.000 1.141 8 N HN 0.915 nan 8.380 nan 0.000 0.459 9 T N -0.064 114.653 114.554 0.272 0.000 2.717 9 T HA 0.095 4.445 4.350 0.000 0.000 0.315 9 T C -1.582 172.867 174.700 -0.418 0.000 1.746 9 T CA -0.696 61.420 62.100 0.026 0.000 1.001 9 T CB -0.198 68.764 68.868 0.157 0.000 1.673 9 T HN 0.323 nan 8.240 nan 0.000 0.498 10 Y N 1.595 121.336 120.300 -0.932 0.000 2.597 10 Y HA 0.440 4.990 4.550 0.000 0.000 0.336 10 Y C 0.482 176.126 175.900 -0.426 0.000 1.216 10 Y CA 0.187 57.837 58.100 -0.750 0.000 1.463 10 Y CB 0.402 38.545 38.460 -0.529 0.000 1.303 10 Y HN 0.742 nan 8.280 nan 0.000 0.576 11 C N 10.165 129.024 119.300 -0.734 0.000 2.321 11 C HA 0.428 4.888 4.460 0.000 0.000 0.323 11 C C -1.335 173.156 174.990 -0.831 0.000 1.191 11 C CA -2.282 56.459 59.018 -0.462 0.000 1.455 11 C CB 0.273 27.950 27.740 -0.106 0.000 2.083 11 C HN 0.822 nan 8.230 nan 0.000 0.442 12 P HA -0.132 nan 4.420 nan 0.000 0.231 12 P C 0.808 177.874 177.300 -0.390 0.000 1.158 12 P CA 1.493 64.338 63.100 -0.426 0.000 0.763 12 P CB -0.011 31.466 31.700 -0.372 0.000 0.805 13 H N -0.902 118.071 119.070 -0.162 0.000 2.361 13 H HA 0.098 4.654 4.556 0.000 0.000 0.308 13 H C 2.172 177.435 175.328 -0.109 0.000 1.053 13 H CA 0.884 56.878 56.048 -0.090 0.000 1.377 13 H CB -0.909 28.820 29.762 -0.054 0.000 1.434 13 H HN 0.196 nan 8.280 nan 0.000 0.548 14 C N 0.862 120.136 119.300 -0.042 0.000 2.481 14 C HA 0.013 4.473 4.460 0.000 0.000 0.275 14 C C 1.330 176.247 174.990 -0.121 0.000 1.419 14 C CA 0.135 59.109 59.018 -0.073 0.000 1.773 14 C CB -0.915 26.772 27.740 -0.088 0.000 1.862 14 C HN 0.684 nan 8.230 nan 0.000 0.530 15 N N 1.988 120.527 118.700 -0.268 0.000 2.780 15 N HA -0.177 4.563 4.740 0.000 0.000 0.248 15 N C -0.459 174.949 175.510 -0.170 0.000 1.102 15 N CA 1.494 54.402 53.050 -0.238 0.000 0.697 15 N CB -1.027 37.461 38.487 0.002 0.000 1.028 15 N HN 0.914 nan 8.380 nan 0.000 0.554 16 E N -1.333 118.667 120.200 -0.332 0.000 2.378 16 E HA 0.281 4.631 4.350 0.000 0.000 0.283 16 E C -1.193 175.383 176.600 -0.040 0.000 0.979 16 E CA -0.863 55.512 56.400 -0.041 0.000 0.795 16 E CB 0.424 30.136 29.700 0.020 0.000 1.221 16 E HN 0.159 nan 8.360 nan 0.000 0.428 17 H N 1.171 120.262 119.070 0.035 0.000 2.972 17 H HA 0.227 4.783 4.556 0.000 0.000 0.343 17 H C -0.383 174.984 175.328 0.065 0.000 1.054 17 H CA 1.015 57.117 56.048 0.089 0.000 1.412 17 H CB 0.683 30.525 29.762 0.132 0.000 1.385 17 H HN 0.425 nan 8.280 nan 0.000 0.600 18 Q N 0.699 120.607 119.800 0.180 0.000 2.633 18 Q HA 0.125 4.465 4.340 0.000 0.000 0.289 18 Q C -0.995 175.077 176.000 0.119 0.000 0.940 18 Q CA -0.895 54.961 55.803 0.088 0.000 0.785 18 Q CB 2.216 30.925 28.738 -0.049 0.000 1.467 18 Q HN 0.691 nan 8.270 nan 0.000 0.401 19 E N 1.469 121.687 120.200 0.030 0.000 2.220 19 E HA 0.078 4.428 4.350 0.000 0.000 0.272 19 E C -1.068 175.479 176.600 -0.089 0.000 1.099 19 E CA 0.169 56.585 56.400 0.027 0.000 0.907 19 E CB 0.364 30.073 29.700 0.015 0.000 1.022 19 E HN 0.363 nan 8.360 nan 0.000 0.428 20 H N 2.483 121.440 119.070 -0.188 0.000 2.544 20 H HA 0.326 4.882 4.556 0.000 0.000 0.342 20 H C -0.451 174.741 175.328 -0.226 0.000 1.185 20 H CA -0.647 55.292 56.048 -0.182 0.000 1.264 20 H CB 1.224 30.887 29.762 -0.164 0.000 1.607 20 H HN 0.497 nan 8.280 nan 0.000 0.550 21 E N 1.124 121.311 120.200 -0.021 0.000 2.222 21 E HA 0.440 4.790 4.350 0.000 0.000 0.267 21 E C -1.364 175.185 176.600 -0.086 0.000 0.884 21 E CA -0.873 55.488 56.400 -0.064 0.000 0.764 21 E CB 1.539 31.195 29.700 -0.073 0.000 1.169 21 E HN 0.311 nan 8.360 nan 0.000 0.413 22 V N 3.602 123.459 119.914 -0.094 0.000 2.427 22 V HA 0.402 4.522 4.120 0.000 0.000 0.286 22 V C -0.085 175.807 176.094 -0.337 0.000 1.034 22 V CA -0.507 61.702 62.300 -0.152 0.000 0.893 22 V CB 1.296 33.234 31.823 0.191 0.000 0.982 22 V HN 0.704 nan 8.190 nan 0.000 0.452 23 E N 3.376 123.403 120.200 -0.289 0.000 2.293 23 E HA 0.441 4.791 4.350 0.000 0.000 0.270 23 E C -1.048 175.466 176.600 -0.145 0.000 0.879 23 E CA -0.940 55.285 56.400 -0.292 0.000 0.756 23 E CB 2.001 31.576 29.700 -0.207 0.000 1.208 23 E HN 0.605 nan 8.360 nan 0.000 0.428 24 K N 2.096 122.448 120.400 -0.080 0.000 2.339 24 K HA 0.184 4.504 4.320 0.000 0.000 0.286 24 K C -0.526 176.052 176.600 -0.037 0.000 1.050 24 K CA -0.449 55.840 56.287 0.003 0.000 0.956 24 K CB 1.201 33.741 32.500 0.067 0.000 0.990 24 K HN 0.287 nan 8.250 nan 0.000 0.475 25 V N 4.953 124.845 119.914 -0.037 0.000 2.458 25 V HA -0.022 4.098 4.120 0.000 0.000 0.287 25 V C 0.710 176.791 176.094 -0.023 0.000 1.009 25 V CA 0.259 62.539 62.300 -0.032 0.000 1.091 25 V CB -0.273 31.535 31.823 -0.024 0.000 0.960 25 V HN 0.639 nan 8.190 nan 0.000 0.476 26 R N 3.245 123.731 120.500 -0.023 0.000 2.357 26 R HA 0.349 4.689 4.340 0.000 0.000 0.296 26 R C 0.292 176.585 176.300 -0.012 0.000 1.052 26 R CA -0.340 55.750 56.100 -0.018 0.000 0.988 26 R CB 0.918 31.205 30.300 -0.021 0.000 1.025 26 R HN 0.726 nan 8.270 nan 0.000 0.469 27 S N 1.181 116.876 115.700 -0.008 0.000 2.537 27 S HA 0.101 4.571 4.470 0.000 0.000 0.286 27 S C 0.563 175.162 174.600 -0.003 0.000 1.299 27 S CA -0.515 57.683 58.200 -0.004 0.000 1.067 27 S CB 1.128 64.326 63.200 -0.002 0.000 0.864 27 S HN 0.725 nan 8.310 nan 0.000 0.494 28 G N 1.954 110.755 108.800 0.001 0.000 2.572 28 G HA2 0.385 4.345 3.960 0.000 0.000 0.261 28 G HA3 0.385 4.345 3.960 0.000 0.000 0.261 28 G C -0.205 174.697 174.900 0.003 0.000 1.197 28 G CA -0.653 44.448 45.100 0.002 0.000 0.870 28 G HN 0.633 nan 8.290 nan 0.000 0.548 29 R N -0.122 120.379 120.500 0.002 0.000 2.457 29 R HA 0.238 4.578 4.340 0.000 0.000 0.284 29 R C 0.171 176.473 176.300 0.005 0.000 1.024 29 R CA -0.367 55.734 56.100 0.002 0.000 1.025 29 R CB 0.741 31.040 30.300 -0.001 0.000 1.063 29 R HN 0.609 nan 8.270 nan 0.000 0.493 30 Q N 0.445 120.248 119.800 0.005 0.000 2.299 30 Q HA 0.083 4.423 4.340 0.000 0.000 0.246 30 Q C 0.960 176.962 176.000 0.003 0.000 0.935 30 Q CA -0.075 55.732 55.803 0.007 0.000 0.887 30 Q CB 1.662 30.404 28.738 0.007 0.000 1.223 30 Q HN 0.783 nan 8.270 nan 0.000 0.439 31 T N -1.986 112.571 114.554 0.006 0.000 2.978 31 T HA 0.096 4.446 4.350 0.000 0.000 0.262 31 T C 1.282 175.979 174.700 -0.004 0.000 1.063 31 T CA 0.602 62.703 62.100 0.003 0.000 1.140 31 T CB -0.079 68.793 68.868 0.008 0.000 0.886 31 T HN 0.968 nan 8.240 nan 0.000 0.470 32 G N 1.235 110.032 108.800 -0.005 0.000 2.136 32 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 32 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 32 G C 0.507 175.393 174.900 -0.023 0.000 0.989 32 G CA 0.413 45.502 45.100 -0.019 0.000 0.682 32 G HN 0.556 nan 8.290 nan 0.000 0.522 33 M N -1.045 118.551 119.600 -0.006 0.000 2.347 33 M HA 0.287 4.767 4.480 0.000 0.000 0.302 33 M C 0.808 177.121 176.300 0.023 0.000 1.051 33 M CA -0.197 55.104 55.300 0.000 0.000 0.988 33 M CB 0.570 33.175 32.600 0.008 0.000 1.475 33 M HN -0.001 nan 8.290 nan 0.000 0.530 34 K N 0.101 120.520 120.400 0.032 0.000 2.180 34 K HA -0.047 4.273 4.320 0.000 0.000 0.251 34 K C 0.364 177.025 176.600 0.101 0.000 1.014 34 K CA -0.016 56.322 56.287 0.085 0.000 0.913 34 K CB 0.291 32.847 32.500 0.093 0.000 1.008 34 K HN 0.207 nan 8.250 nan 0.000 0.490 35 W N 2.505 123.815 121.300 0.017 0.000 2.325 35 W HA -0.250 4.410 4.660 0.000 0.000 0.299 35 W C 1.372 177.911 176.519 0.033 0.000 1.215 35 W CA 1.309 58.667 57.345 0.021 0.000 1.244 35 W CB -0.213 29.263 29.460 0.027 0.000 1.140 35 W HN 0.620 nan 8.180 nan 0.000 0.523 36 I N 1.414 121.897 120.570 -0.145 0.000 2.286 36 I HA -0.294 3.876 4.170 0.000 0.000 0.248 36 I C 2.009 177.909 176.117 -0.361 0.000 1.115 36 I CA 2.117 63.177 61.300 -0.401 0.000 1.392 36 I CB -0.730 37.272 38.000 0.004 0.000 1.065 36 I HN -0.007 nan 8.210 nan 0.000 0.418 37 D N 0.208 120.480 120.400 -0.213 0.000 2.144 37 D HA -0.175 4.465 4.640 0.000 0.000 0.199 37 D C 2.245 178.374 176.300 -0.286 0.000 0.984 37 D CA 1.094 54.971 54.000 -0.206 0.000 0.834 37 D CB -0.206 40.527 40.800 -0.111 0.000 0.955 37 D HN 0.440 nan 8.370 nan 0.000 0.465 38 R N 0.606 120.928 120.500 -0.296 0.000 2.115 38 R HA -0.076 4.264 4.340 0.000 0.000 0.230 38 R C 2.364 178.437 176.300 -0.378 0.000 1.111 38 R CA 0.642 56.578 56.100 -0.274 0.000 0.976 38 R CB -0.187 30.004 30.300 -0.182 0.000 0.870 38 R HN 0.251 nan 8.270 nan 0.000 0.445 39 Q N 1.099 120.547 119.800 -0.586 0.000 2.079 39 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 39 Q C 2.208 177.813 176.000 -0.658 0.000 0.974 39 Q CA 1.360 56.847 55.803 -0.526 0.000 0.840 39 Q CB 0.063 28.416 28.738 -0.642 0.000 0.898 39 Q HN 0.186 nan 8.270 nan 0.000 0.430 40 R N 0.404 120.302 120.500 -1.003 0.000 2.096 40 R HA -0.204 4.136 4.340 0.000 0.000 0.240 40 R C 1.917 177.758 176.300 -0.766 0.000 1.139 40 R CA 2.115 57.294 56.100 -1.536 0.000 0.952 40 R CB -0.086 29.620 30.300 -0.990 0.000 0.854 40 R HN 0.341 nan 8.270 nan 0.000 0.436 41 E N -0.293 119.629 120.200 -0.462 0.000 2.031 41 E HA -0.197 4.153 4.350 0.000 0.000 0.193 41 E C 2.313 178.779 176.600 -0.224 0.000 0.994 41 E CA 1.153 57.387 56.400 -0.278 0.000 0.800 41 E CB -0.104 29.476 29.700 -0.199 0.000 0.752 41 E HN 0.301 nan 8.360 nan 0.000 0.447 42 R N 0.655 121.027 120.500 -0.213 0.000 2.088 42 R HA -0.130 4.210 4.340 0.000 0.000 0.232 42 R C 1.877 178.117 176.300 -0.100 0.000 1.136 42 R CA 1.689 57.712 56.100 -0.129 0.000 0.926 42 R CB -0.325 29.915 30.300 -0.100 0.000 0.837 42 R HN 0.110 nan 8.270 nan 0.000 0.429 43 N N 0.217 118.853 118.700 -0.107 0.000 2.609 43 N HA -0.030 4.710 4.740 0.000 0.000 0.190 43 N C -0.280 175.238 175.510 0.013 0.000 1.157 43 N CA 0.496 53.548 53.050 0.003 0.000 0.918 43 N CB 0.211 38.796 38.487 0.162 0.000 0.978 43 N HN 0.001 nan 8.380 nan 0.000 0.448 44 S N -0.536 115.114 115.700 -0.085 0.000 2.499 44 S HA 0.697 5.167 4.470 0.000 0.000 0.279 44 S C 0.753 175.338 174.600 -0.025 0.000 1.219 44 S CA -0.499 57.677 58.200 -0.039 0.000 1.062 44 S CB 1.658 64.794 63.200 -0.106 0.000 0.978 44 S HN 0.411 nan 8.310 nan 0.000 0.489 45 G N 1.643 110.445 108.800 0.003 0.000 2.793 45 G HA2 0.498 4.458 3.960 0.000 0.000 0.248 45 G HA3 0.498 4.458 3.960 0.000 0.000 0.248 45 G C -0.920 173.983 174.900 0.005 0.000 1.198 45 G CA -0.864 44.235 45.100 -0.001 0.000 0.865 45 G HN 0.621 nan 8.290 nan 0.000 0.534 46 I N 2.072 122.645 120.570 0.005 0.000 2.648 46 I HA 0.376 4.546 4.170 0.000 0.000 0.284 46 I C 1.304 177.428 176.117 0.011 0.000 1.153 46 I CA 1.494 62.797 61.300 0.006 0.000 1.426 46 I CB 0.149 38.152 38.000 0.005 0.000 1.381 46 I HN 1.230 nan 8.210 nan 0.000 0.571 47 G N 5.225 114.031 108.800 0.010 0.000 2.642 47 G HA2 -0.307 3.653 3.960 0.000 0.000 0.231 47 G HA3 -0.307 3.653 3.960 0.000 0.000 0.231 47 G C -0.253 174.658 174.900 0.018 0.000 1.338 47 G CA -0.269 44.839 45.100 0.012 0.000 0.883 47 G HN 0.864 nan 8.290 nan 0.000 0.570 48 N N 0.722 119.433 118.700 0.019 0.000 2.454 48 N HA 0.290 5.030 4.740 0.000 0.000 0.254 48 N C 0.311 175.844 175.510 0.039 0.000 1.228 48 N CA 0.638 53.702 53.050 0.024 0.000 0.900 48 N CB 0.435 38.932 38.487 0.016 0.000 1.089 48 N HN 0.423 nan 8.380 nan 0.000 0.449 49 D N 2.859 123.294 120.400 0.058 0.000 2.587 49 D HA 0.198 4.838 4.640 0.000 0.000 0.233 49 D C 1.281 177.642 176.300 0.102 0.000 1.213 49 D CA 0.380 54.443 54.000 0.106 0.000 0.827 49 D CB -0.423 40.467 40.800 0.150 0.000 1.006 49 D HN 0.775 nan 8.370 nan 0.000 0.490 50 G N 3.051 111.870 108.800 0.032 0.000 2.634 50 G HA2 -0.465 3.495 3.960 0.000 0.000 0.309 50 G HA3 -0.465 3.495 3.960 0.000 0.000 0.309 50 G C 1.267 176.108 174.900 -0.098 0.000 1.265 50 G CA 0.950 46.032 45.100 -0.031 0.000 0.998 50 G HN 0.424 nan 8.290 nan 0.000 0.551 51 K N -0.106 120.143 120.400 -0.250 0.000 2.113 51 K HA -0.017 4.303 4.320 0.000 0.000 0.208 51 K C 2.291 178.692 176.600 -0.331 0.000 1.047 51 K CA 2.454 58.525 56.287 -0.360 0.000 0.928 51 K CB -0.434 31.722 32.500 -0.573 0.000 0.716 51 K HN 0.471 nan 8.250 nan 0.000 0.446 52 F N 1.634 121.570 119.950 -0.024 0.000 2.771 52 F HA 0.031 4.558 4.527 0.000 0.000 0.299 52 F C 1.610 177.396 175.800 -0.023 0.000 1.177 52 F CA 0.144 58.125 58.000 -0.031 0.000 1.450 52 F CB 0.227 39.200 39.000 -0.045 0.000 1.114 52 F HN 0.025 nan 8.300 nan 0.000 0.587 53 S N -1.022 114.729 115.700 0.084 0.000 2.540 53 S HA 0.096 4.566 4.470 0.000 0.000 0.218 53 S C 0.870 175.485 174.600 0.025 0.000 0.977 53 S CA -0.248 57.984 58.200 0.055 0.000 0.918 53 S CB 0.070 63.292 63.200 0.037 0.000 0.806 53 S HN 0.173 nan 8.310 nan 0.000 0.496 54 K N 1.390 121.795 120.400 0.009 0.000 2.118 54 K HA 0.458 4.778 4.320 0.000 0.000 0.240 54 K C -0.056 176.551 176.600 0.012 0.000 1.035 54 K CA -0.330 55.956 56.287 -0.002 0.000 0.899 54 K CB 0.746 33.231 32.500 -0.025 0.000 1.085 54 K HN 0.113 nan 8.250 nan 0.000 0.498 55 V N -1.903 118.015 119.914 0.006 0.000 3.130 55 V HA 0.455 4.575 4.120 0.000 0.000 0.310 55 V C -2.600 173.498 176.094 0.007 0.000 1.158 55 V CA -2.182 60.123 62.300 0.010 0.000 1.029 55 V CB 0.747 32.575 31.823 0.008 0.000 1.057 55 V HN 0.623 nan 8.190 nan 0.000 0.436 56 P HA 0.315 nan 4.420 nan 0.000 0.264 56 P C 0.515 177.817 177.300 0.003 0.000 1.173 56 P CA 0.983 64.087 63.100 0.006 0.000 0.761 56 P CB 0.124 31.828 31.700 0.006 0.000 0.794 57 G N 0.987 109.788 108.800 0.002 0.000 2.485 57 G HA2 0.483 4.443 3.960 0.000 0.000 0.260 57 G HA3 0.483 4.443 3.960 0.000 0.000 0.260 57 G C 0.466 175.366 174.900 0.001 0.000 1.459 57 G CA -0.121 44.979 45.100 0.001 0.000 1.060 57 G HN 0.654 nan 8.290 nan 0.000 0.546 58 G N -1.816 106.984 108.800 -0.000 0.000 2.773 58 G HA2 0.527 4.487 3.960 0.000 0.000 0.186 58 G HA3 0.527 4.487 3.960 0.000 0.000 0.186 58 G C -0.940 173.959 174.900 -0.001 0.000 1.411 58 G CA -0.368 44.732 45.100 -0.000 0.000 1.054 58 G HN 0.477 nan 8.290 nan 0.000 0.579 59 D N -0.928 119.471 120.400 -0.002 0.000 2.645 59 D HA 0.407 5.047 4.640 0.000 0.000 0.228 59 D C -0.879 175.419 176.300 -0.003 0.000 1.148 59 D CA -0.522 53.476 54.000 -0.003 0.000 0.860 59 D CB 2.802 43.599 40.800 -0.005 0.000 1.548 59 D HN 0.089 nan 8.370 nan 0.000 0.460 60 K N 1.382 121.779 120.400 -0.004 0.000 2.098 60 K HA 0.316 4.636 4.320 0.000 0.000 0.261 60 K C -1.313 175.284 176.600 -0.005 0.000 0.987 60 K CA -1.431 54.854 56.287 -0.003 0.000 0.916 60 K CB 0.981 33.478 32.500 -0.004 0.000 1.039 60 K HN 0.057 nan 8.250 nan 0.000 0.455 61 P HA -0.133 nan 4.420 nan 0.000 0.216 61 P C -0.489 176.808 177.300 -0.006 0.000 1.150 61 P CA 1.254 64.353 63.100 -0.003 0.000 0.843 61 P CB 0.271 31.971 31.700 0.001 0.000 0.787 62 T N 0.377 114.926 114.554 -0.008 0.000 2.933 62 T HA 0.327 4.677 4.350 0.000 0.000 0.305 62 T C -0.345 174.340 174.700 -0.024 0.000 1.092 62 T CA -0.855 61.236 62.100 -0.015 0.000 1.008 62 T CB 2.432 71.295 68.868 -0.008 0.000 1.102 62 T HN -0.158 nan 8.240 nan 0.000 0.469 63 K N 1.927 122.303 120.400 -0.041 0.000 2.090 63 K HA 0.530 4.850 4.320 0.000 0.000 0.249 63 K C 0.174 176.721 176.600 -0.090 0.000 0.995 63 K CA -0.743 55.512 56.287 -0.054 0.000 0.914 63 K CB 1.641 34.107 32.500 -0.056 0.000 1.057 63 K HN 0.461 nan 8.250 nan 0.000 0.462 64 K N 0.532 120.874 120.400 -0.097 0.000 2.127 64 K HA 0.197 4.517 4.320 0.000 0.000 0.240 64 K C -0.071 176.377 176.600 -0.254 0.000 1.024 64 K CA -0.327 55.865 56.287 -0.158 0.000 0.918 64 K CB 0.520 32.965 32.500 -0.091 0.000 1.108 64 K HN 0.356 nan 8.250 nan 0.000 0.485 65 T N 1.564 115.858 114.554 -0.434 0.000 2.761 65 T HA 0.021 4.371 4.350 0.000 0.000 0.296 65 T C -0.582 173.954 174.700 -0.274 0.000 0.934 65 T CA 0.070 61.849 62.100 -0.535 0.000 1.091 65 T CB 0.186 68.332 68.868 -1.203 0.000 0.896 65 T HN 0.358 nan 8.240 nan 0.000 0.515 66 D N 4.788 125.079 120.400 -0.181 0.000 2.514 66 D HA 0.357 4.997 4.640 0.000 0.000 0.267 66 D C -0.452 175.803 176.300 -0.076 0.000 1.165 66 D CA -0.335 53.611 54.000 -0.090 0.000 0.958 66 D CB -0.173 40.588 40.800 -0.064 0.000 0.992 66 D HN 0.385 nan 8.370 nan 0.000 0.506 67 L N 1.283 122.459 121.223 -0.078 0.000 2.322 67 L HA 0.574 4.914 4.340 0.000 0.000 0.269 67 L C 0.467 177.224 176.870 -0.188 0.000 1.012 67 L CA -1.070 53.680 54.840 -0.150 0.000 0.815 67 L CB 1.936 43.835 42.059 -0.266 0.000 1.295 67 L HN -0.123 nan 8.230 nan 0.000 0.438 68 K N 0.911 121.148 120.400 -0.271 0.000 2.270 68 K HA 0.481 4.801 4.320 0.000 0.000 0.255 68 K C -1.755 174.623 176.600 -0.370 0.000 0.936 68 K CA -0.609 55.563 56.287 -0.192 0.000 0.809 68 K CB 1.816 34.258 32.500 -0.096 0.000 1.131 68 K HN 0.298 nan 8.250 nan 0.000 0.427 69 Y N 2.060 122.273 120.300 -0.146 0.000 2.402 69 Y HA 0.278 4.828 4.550 0.000 0.000 0.332 69 Y C 0.162 176.120 175.900 0.097 0.000 0.960 69 Y CA -0.758 57.273 58.100 -0.116 0.000 1.228 69 Y CB 1.021 39.204 38.460 -0.463 0.000 1.120 69 Y HN 0.181 nan 8.280 nan 0.000 0.491 70 R N 2.263 122.864 120.500 0.168 0.000 2.196 70 R HA 0.249 4.589 4.340 0.000 0.000 0.340 70 R C -0.457 175.856 176.300 0.022 0.000 1.043 70 R CA -0.531 55.639 56.100 0.118 0.000 0.883 70 R CB 1.002 31.306 30.300 0.007 0.000 1.078 70 R HN 0.743 nan 8.270 nan 0.000 0.462 71 C N 3.226 122.486 119.300 -0.067 0.000 2.633 71 C HA 0.097 4.557 4.460 0.000 0.000 0.415 71 C C 2.103 176.922 174.990 -0.285 0.000 1.393 71 C CA -0.063 58.650 59.018 -0.507 0.000 1.700 71 C CB -0.415 27.140 27.740 -0.308 0.000 2.541 71 C HN 0.999 nan 8.230 nan 0.000 0.603 72 G N 3.187 111.800 108.800 -0.311 0.000 2.448 72 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 72 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 72 G C 1.410 176.240 174.900 -0.116 0.000 1.127 72 G CA 1.199 46.203 45.100 -0.160 0.000 0.766 72 G HN 0.918 nan 8.290 nan 0.000 0.552 73 E N -0.559 119.564 120.200 -0.128 0.000 2.083 73 E HA -0.069 4.281 4.350 0.000 0.000 0.193 73 E C 2.553 179.110 176.600 -0.071 0.000 0.950 73 E CA 0.779 57.129 56.400 -0.083 0.000 0.849 73 E CB -0.321 29.337 29.700 -0.070 0.000 0.827 73 E HN 0.341 nan 8.360 nan 0.000 0.465 74 C N -0.017 119.238 119.300 -0.076 0.000 2.472 74 C HA 0.435 4.895 4.460 0.000 0.000 0.278 74 C C 1.959 176.912 174.990 -0.062 0.000 1.447 74 C CA 0.335 59.318 59.018 -0.059 0.000 1.773 74 C CB -1.065 26.647 27.740 -0.048 0.000 1.793 74 C HN 0.703 nan 8.230 nan 0.000 0.544 75 G N 0.660 109.421 108.800 -0.066 0.000 2.189 75 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 75 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 75 G C 0.077 174.955 174.900 -0.037 0.000 0.975 75 G CA 0.674 45.741 45.100 -0.054 0.000 0.644 75 G HN 0.746 nan 8.290 nan 0.000 0.537 76 K N 0.581 120.959 120.400 -0.037 0.000 2.154 76 K HA 0.692 5.012 4.320 0.000 0.000 0.264 76 K C 0.552 177.230 176.600 0.130 0.000 1.008 76 K CA 0.110 56.372 56.287 -0.041 0.000 0.937 76 K CB 1.413 33.746 32.500 -0.279 0.000 1.002 76 K HN 0.448 nan 8.250 nan 0.000 0.469 77 A N 1.866 124.785 122.820 0.165 0.000 2.288 77 A HA 0.541 4.861 4.320 0.000 0.000 0.328 77 A C -0.879 176.976 177.584 0.451 0.000 1.123 77 A CA -0.545 51.657 52.037 0.274 0.000 0.861 77 A CB 0.739 19.821 19.000 0.137 0.000 1.272 77 A HN 0.966 nan 8.150 nan 0.000 0.490 78 H N -0.983 118.257 119.070 0.283 0.000 3.037 78 H HA 0.646 5.202 4.556 0.000 0.000 0.355 78 H C -2.124 173.360 175.328 0.260 0.000 1.263 78 H CA -0.890 55.294 56.048 0.227 0.000 1.129 78 H CB 0.504 30.319 29.762 0.089 0.000 1.861 78 H HN 0.515 nan 8.280 nan 0.000 0.546 79 L N 1.602 122.914 121.223 0.148 0.000 2.334 79 L HA 0.666 5.006 4.340 0.000 0.000 0.270 79 L C 0.381 177.334 176.870 0.137 0.000 1.018 79 L CA -0.879 54.041 54.840 0.133 0.000 0.811 79 L CB 1.630 43.764 42.059 0.126 0.000 1.271 79 L HN 0.520 nan 8.230 nan 0.000 0.443 80 R N 0.034 120.642 120.500 0.179 0.000 2.867 80 R HA 0.345 4.685 4.340 0.000 0.000 0.268 80 R C -0.999 175.405 176.300 0.175 0.000 1.014 80 R CA -0.994 55.189 56.100 0.138 0.000 0.946 80 R CB 2.171 32.497 30.300 0.043 0.000 1.208 80 R HN 0.536 nan 8.270 nan 0.000 0.477 81 E N 0.139 120.431 120.200 0.152 0.000 2.415 81 E HA 0.127 4.477 4.350 0.000 0.000 0.262 81 E C -0.261 176.479 176.600 0.233 0.000 1.038 81 E CA 0.067 56.559 56.400 0.154 0.000 0.921 81 E CB 0.828 30.607 29.700 0.131 0.000 0.950 81 E HN 0.668 nan 8.360 nan 0.000 0.438 82 G N 2.275 111.174 108.800 0.166 0.000 2.521 82 G HA2 0.508 4.468 3.960 0.000 0.000 0.323 82 G HA3 0.508 4.468 3.960 0.000 0.000 0.323 82 G C -1.649 173.383 174.900 0.220 0.000 1.211 82 G CA -0.699 44.462 45.100 0.103 0.000 0.979 82 G HN 0.659 nan 8.290 nan 0.000 0.490 83 W N -0.481 120.838 121.300 0.031 0.000 3.129 83 W HA 0.656 5.316 4.660 0.000 0.000 0.333 83 W C -0.248 176.275 176.519 0.007 0.000 1.141 83 W CA -1.627 55.728 57.345 0.016 0.000 1.224 83 W CB 0.963 30.430 29.460 0.011 0.000 1.393 83 W HN 0.509 nan 8.180 nan 0.000 0.499 84 R N 2.652 123.200 120.500 0.080 0.000 2.494 84 R HA 0.342 4.682 4.340 0.000 0.000 0.291 84 R C -0.267 176.046 176.300 0.023 0.000 0.953 84 R CA 1.033 57.139 56.100 0.009 0.000 1.098 84 R CB 0.148 30.481 30.300 0.055 0.000 0.911 84 R HN 0.644 nan 8.270 nan 0.000 0.407 85 A N 2.252 125.021 122.820 -0.085 0.000 2.497 85 A HA 0.414 4.734 4.320 0.000 0.000 0.280 85 A C 0.881 178.433 177.584 -0.054 0.000 1.065 85 A CA -0.344 51.665 52.037 -0.047 0.000 0.781 85 A CB 1.560 20.472 19.000 -0.148 0.000 1.289 85 A HN 0.770 nan 8.150 nan 0.000 0.415 86 G N 1.262 110.054 108.800 -0.014 0.000 2.529 86 G HA2 -0.081 3.879 3.960 0.000 0.000 0.219 86 G HA3 -0.081 3.879 3.960 0.000 0.000 0.219 86 G C 0.863 175.743 174.900 -0.033 0.000 1.177 86 G CA 1.404 46.493 45.100 -0.018 0.000 0.773 86 G HN 0.813 nan 8.290 nan 0.000 0.573 87 R N -1.512 118.967 120.500 -0.034 0.000 2.740 87 R HA 0.612 4.952 4.340 0.000 0.000 0.273 87 R C -2.204 174.053 176.300 -0.071 0.000 0.998 87 R CA -0.878 55.195 56.100 -0.046 0.000 0.900 87 R CB 1.700 31.984 30.300 -0.027 0.000 1.223 87 R HN 0.146 nan 8.270 nan 0.000 0.466 88 L N 2.185 123.344 121.223 -0.107 0.000 2.441 88 L HA 0.458 4.798 4.340 0.000 0.000 0.270 88 L C -1.430 175.297 176.870 -0.237 0.000 0.973 88 L CA -0.040 54.684 54.840 -0.194 0.000 0.842 88 L CB 1.906 43.801 42.059 -0.274 0.000 1.239 88 L HN 0.639 nan 8.230 nan 0.000 0.406 89 E N 4.103 124.162 120.200 -0.235 0.000 2.199 89 E HA 0.472 4.822 4.350 0.000 0.000 0.269 89 E C -1.366 175.091 176.600 -0.237 0.000 0.899 89 E CA -0.546 55.763 56.400 -0.151 0.000 0.772 89 E CB 1.792 31.471 29.700 -0.034 0.000 1.155 89 E HN 0.364 nan 8.360 nan 0.000 0.408 90 F N 1.334 121.307 119.950 0.038 0.000 2.379 90 F HA 0.217 4.744 4.527 0.000 0.000 0.332 90 F C 0.728 176.557 175.800 0.050 0.000 1.096 90 F CA -0.517 57.515 58.000 0.053 0.000 1.105 90 F CB 1.007 40.034 39.000 0.045 0.000 1.189 90 F HN 0.196 nan 8.300 nan 0.000 0.515 91 Q N 3.118 123.064 119.800 0.244 0.000 2.430 91 Q HA 0.335 4.675 4.340 0.000 0.000 0.245 91 Q C -0.652 175.441 176.000 0.156 0.000 1.021 91 Q CA -0.406 55.491 55.803 0.156 0.000 0.867 91 Q CB 1.116 29.922 28.738 0.115 0.000 1.210 91 Q HN 0.701 nan 8.270 nan 0.000 0.487 92 E N 0.000 120.274 120.200 0.123 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.453 56.400 0.088 0.000 0.976 92 E CB 0.000 29.747 29.700 0.079 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440