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 3kxf_1_J DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.163 176.117 0.077 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 1 I CB 0.000 37.934 38.000 -0.109 0.000 1.214 2 Q N 5.434 125.301 119.800 0.112 0.000 3.021 2 Q HA 0.397 4.737 4.340 -0.001 0.000 0.234 2 Q C -0.523 175.600 176.000 0.204 0.000 0.930 2 Q CA -0.550 55.369 55.803 0.193 0.000 0.714 2 Q CB 2.511 31.341 28.738 0.153 0.000 1.325 2 Q HN 0.469 nan 8.270 nan 0.000 0.473 3 R N 0.566 121.216 120.500 0.250 0.000 2.441 3 R HA 0.280 4.619 4.340 -0.001 0.000 0.284 3 R C 0.225 176.622 176.300 0.163 0.000 1.070 3 R CA 0.052 56.269 56.100 0.194 0.000 1.047 3 R CB 1.211 31.631 30.300 0.199 0.000 1.016 3 R HN 0.192 nan 8.270 nan 0.000 0.477 4 T N 4.268 118.883 114.554 0.101 0.000 2.817 4 T HA 0.302 4.651 4.350 -0.001 0.000 0.293 4 T C -2.228 172.483 174.700 0.020 0.000 0.964 4 T CA -2.070 60.051 62.100 0.035 0.000 1.085 4 T CB 0.801 69.702 68.868 0.055 0.000 0.921 4 T HN 0.335 nan 8.240 nan 0.000 0.502 5 P HA 0.149 nan 4.420 nan 0.000 0.267 5 P C -0.729 176.587 177.300 0.027 0.000 1.209 5 P CA -0.142 62.966 63.100 0.013 0.000 0.763 5 P CB 0.292 31.840 31.700 -0.254 0.000 0.816 6 K N 4.354 124.799 120.400 0.075 0.000 2.297 6 K HA 0.388 4.708 4.320 -0.001 0.000 0.286 6 K C 0.230 176.858 176.600 0.047 0.000 1.053 6 K CA -0.474 55.848 56.287 0.059 0.000 0.940 6 K CB 0.659 33.202 32.500 0.071 0.000 1.019 6 K HN 0.458 nan 8.250 nan 0.000 0.475 7 I N 2.658 123.259 120.570 0.052 0.000 2.377 7 I HA 0.172 4.342 4.170 -0.001 0.000 0.293 7 I C -0.115 176.083 176.117 0.136 0.000 0.987 7 I CA -0.591 60.745 61.300 0.061 0.000 1.185 7 I CB 1.405 39.420 38.000 0.026 0.000 1.341 7 I HN 0.340 nan 8.210 nan 0.000 0.455 8 Q N 5.536 125.465 119.800 0.214 0.000 2.310 8 Q HA 0.536 4.876 4.340 -0.001 0.000 0.270 8 Q C -1.410 174.785 176.000 0.325 0.000 1.025 8 Q CA -0.718 55.294 55.803 0.348 0.000 0.772 8 Q CB 3.251 32.304 28.738 0.525 0.000 1.253 8 Q HN 0.439 nan 8.270 nan 0.000 0.450 9 V N 4.343 124.438 119.914 0.302 0.000 2.326 9 V HA 0.479 4.599 4.120 -0.001 0.000 0.281 9 V C -0.927 175.400 176.094 0.388 0.000 1.015 9 V CA -0.616 61.789 62.300 0.175 0.000 0.823 9 V CB -0.428 31.496 31.823 0.167 0.000 1.009 9 V HN 0.696 nan 8.190 nan 0.000 0.436 10 Y N 2.261 122.670 120.300 0.182 0.000 2.889 10 Y HA 0.911 5.461 4.550 -0.001 0.000 0.317 10 Y C 0.058 175.971 175.900 0.021 0.000 1.414 10 Y CA -1.055 57.213 58.100 0.280 0.000 1.091 10 Y CB 1.311 39.908 38.460 0.228 0.000 1.358 10 Y HN 0.468 nan 8.280 nan 0.000 0.487 11 S N -0.219 115.705 115.700 0.373 0.000 2.671 11 S HA 0.504 4.974 4.470 -0.001 0.000 0.299 11 S C 0.404 175.156 174.600 0.254 0.000 1.116 11 S CA -0.653 57.642 58.200 0.158 0.000 0.912 11 S CB 2.422 65.767 63.200 0.241 0.000 1.130 11 S HN 0.991 nan 8.310 nan 0.000 0.501 12 R N 0.462 121.027 120.500 0.107 0.000 2.078 12 R HA 0.005 4.345 4.340 -0.001 0.000 0.224 12 R C 0.285 176.536 176.300 -0.081 0.000 1.149 12 R CA 1.080 57.150 56.100 -0.050 0.000 0.916 12 R CB -0.696 29.467 30.300 -0.228 0.000 0.821 12 R HN 0.804 nan 8.270 nan 0.000 0.434 13 H N 1.227 120.403 119.070 0.177 0.000 2.551 13 H HA 0.213 4.769 4.556 -0.001 0.000 0.358 13 H C -2.090 173.337 175.328 0.166 0.000 1.151 13 H CA -2.549 53.580 56.048 0.136 0.000 1.374 13 H CB 0.172 29.993 29.762 0.099 0.000 1.473 13 H HN 0.302 nan 8.280 nan 0.000 0.574 14 P HA 0.003 nan 4.420 nan 0.000 0.261 14 P C -0.288 177.146 177.300 0.224 0.000 1.183 14 P CA -0.105 63.123 63.100 0.213 0.000 0.761 14 P CB 0.088 31.873 31.700 0.141 0.000 0.785 15 A N 3.583 126.568 122.820 0.275 0.000 2.545 15 A HA 0.019 4.339 4.320 -0.001 0.000 0.253 15 A C 0.464 178.142 177.584 0.156 0.000 1.074 15 A CA 0.373 52.580 52.037 0.284 0.000 0.760 15 A CB -0.589 18.668 19.000 0.430 0.000 1.005 15 A HN 0.621 nan 8.150 nan 0.000 0.506 16 E N 2.929 123.191 120.200 0.103 0.000 2.216 16 E HA 0.210 4.559 4.350 -0.001 0.000 0.260 16 E C -0.847 175.766 176.600 0.022 0.000 0.880 16 E CA -0.844 55.586 56.400 0.050 0.000 0.765 16 E CB 0.668 30.383 29.700 0.024 0.000 1.174 16 E HN 0.767 nan 8.360 nan 0.000 0.417 17 N N 1.935 120.654 118.700 0.031 0.000 2.407 17 N HA 0.088 4.827 4.740 -0.001 0.000 0.250 17 N C 0.982 176.487 175.510 -0.009 0.000 1.236 17 N CA 1.609 54.672 53.050 0.022 0.000 0.879 17 N CB 1.062 39.572 38.487 0.038 0.000 1.088 17 N HN 0.888 nan 8.380 nan 0.000 0.450 18 G N 0.631 109.416 108.800 -0.025 0.000 2.253 18 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.251 18 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.251 18 G C 0.447 175.307 174.900 -0.067 0.000 0.998 18 G CA 0.261 45.340 45.100 -0.036 0.000 0.621 18 G HN 0.509 nan 8.290 nan 0.000 0.524 19 K N 0.543 120.891 120.400 -0.087 0.000 2.273 19 K HA 0.547 4.866 4.320 -0.001 0.000 0.240 19 K C 0.327 176.829 176.600 -0.164 0.000 1.056 19 K CA 0.210 56.433 56.287 -0.107 0.000 0.910 19 K CB 0.755 33.200 32.500 -0.092 0.000 1.196 19 K HN 0.269 nan 8.250 nan 0.000 0.509 20 S N 0.789 116.396 115.700 -0.156 0.000 2.462 20 S HA 0.327 4.796 4.470 -0.001 0.000 0.294 20 S C -0.595 173.904 174.600 -0.167 0.000 1.144 20 S CA -0.599 57.483 58.200 -0.196 0.000 1.088 20 S CB 0.309 63.417 63.200 -0.154 0.000 1.009 20 S HN 0.551 nan 8.310 nan 0.000 0.484 21 N N 2.494 121.035 118.700 -0.264 0.000 2.825 21 N HA 0.471 5.210 4.740 -0.001 0.000 0.253 21 N C -1.957 173.514 175.510 -0.065 0.000 1.426 21 N CA -0.546 52.467 53.050 -0.061 0.000 0.851 21 N CB 1.215 39.673 38.487 -0.049 0.000 1.470 21 N HN 0.536 nan 8.380 nan 0.000 0.517 22 F N 0.779 120.863 119.950 0.223 0.000 2.425 22 F HA 0.484 5.010 4.527 -0.001 0.000 0.331 22 F C 0.386 176.234 175.800 0.080 0.000 1.085 22 F CA -0.850 57.261 58.000 0.184 0.000 1.028 22 F CB 1.294 40.312 39.000 0.030 0.000 1.177 22 F HN 0.212 nan 8.300 nan 0.000 0.487 23 L N 3.521 124.673 121.223 -0.118 0.000 2.295 23 L HA 0.484 4.824 4.340 -0.001 0.000 0.285 23 L C -1.006 175.659 176.870 -0.342 0.000 1.035 23 L CA -0.376 54.061 54.840 -0.671 0.000 0.806 23 L CB 0.769 42.016 42.059 -1.354 0.000 1.214 23 L HN 0.469 nan 8.230 nan 0.000 0.426 24 N N 3.132 121.563 118.700 -0.447 0.000 2.372 24 N HA 0.408 5.148 4.740 -0.001 0.000 0.285 24 N C -1.555 173.679 175.510 -0.460 0.000 1.008 24 N CA -0.221 52.565 53.050 -0.440 0.000 0.880 24 N CB 1.575 39.617 38.487 -0.742 0.000 1.239 24 N HN 0.647 nan 8.380 nan 0.000 0.484 25 c N 4.546 123.034 118.600 -0.186 0.000 2.316 25 c HA 0.440 5.010 4.570 -0.001 0.000 0.324 25 c C -1.053 173.111 174.090 0.123 0.000 1.226 25 c CA -0.735 55.553 56.329 -0.069 0.000 1.450 25 c CB -1.278 41.209 42.510 -0.038 0.000 2.123 25 c HN 0.705 nan 8.230 nan 0.000 0.454 26 Y N 7.360 127.676 120.300 0.027 0.000 2.593 26 Y HA 0.508 5.058 4.550 -0.001 0.000 0.331 26 Y C 0.088 176.128 175.900 0.233 0.000 0.986 26 Y CA -0.766 57.449 58.100 0.192 0.000 1.262 26 Y CB 0.736 39.374 38.460 0.297 0.000 1.098 26 Y HN 0.658 nan 8.280 nan 0.000 0.506 27 V N 3.477 123.380 119.914 -0.019 0.000 2.530 27 V HA 0.787 4.906 4.120 -0.001 0.000 0.282 27 V C -0.157 175.935 176.094 -0.002 0.000 1.048 27 V CA 0.096 62.380 62.300 -0.027 0.000 0.997 27 V CB 0.469 32.251 31.823 -0.069 0.000 0.987 27 V HN 0.795 nan 8.190 nan 0.000 0.477 28 S N 2.225 117.939 115.700 0.023 0.000 2.556 28 S HA 0.790 5.260 4.470 -0.001 0.000 0.271 28 S C 0.359 175.046 174.600 0.146 0.000 1.135 28 S CA 0.014 58.217 58.200 0.005 0.000 0.858 28 S CB 1.393 64.392 63.200 -0.335 0.000 1.114 28 S HN 2.679 nan 8.310 nan 0.000 0.468 29 G N 1.088 109.912 108.800 0.040 0.000 2.212 29 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.255 29 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.255 29 G C -0.381 174.596 174.900 0.129 0.000 1.062 29 G CA 0.320 45.459 45.100 0.065 0.000 0.815 29 G HN 1.777 nan 8.290 nan 0.000 0.497 30 F N -0.519 119.495 119.950 0.107 0.000 2.495 30 F HA 0.868 5.394 4.527 -0.000 0.000 0.327 30 F C -0.130 175.825 175.800 0.259 0.000 1.103 30 F CA -1.847 56.162 58.000 0.015 0.000 0.949 30 F CB 1.576 40.401 39.000 -0.292 0.000 1.142 30 F HN 0.147 nan 8.300 nan 0.000 0.457 31 H N 2.897 122.178 119.070 0.353 0.000 2.771 31 H HA 0.460 5.015 4.556 -0.001 0.000 0.361 31 H C -2.835 172.775 175.328 0.470 0.000 1.108 31 H CA -1.790 54.517 56.048 0.432 0.000 1.201 31 H CB 3.242 33.184 29.762 0.300 0.000 1.681 31 H HN 0.431 nan 8.280 nan 0.000 0.534 32 P HA 0.043 nan 4.420 nan 0.000 0.297 32 P C 0.742 178.038 177.300 -0.006 0.000 1.303 32 P CA -0.132 63.025 63.100 0.094 0.000 0.753 32 P CB 0.719 32.458 31.700 0.065 0.000 1.281 33 S N -2.609 112.759 115.700 -0.552 0.000 2.461 33 S HA -0.033 4.437 4.470 -0.001 0.000 0.228 33 S C 0.559 175.092 174.600 -0.111 0.000 1.005 33 S CA 0.540 58.317 58.200 -0.704 0.000 0.942 33 S CB -1.003 61.397 63.200 -1.333 0.000 0.776 33 S HN 0.260 nan 8.310 nan 0.000 0.514 34 D N 1.669 122.010 120.400 -0.099 0.000 2.434 34 D HA 0.400 5.039 4.640 -0.001 0.000 0.252 34 D C -0.579 175.691 176.300 -0.051 0.000 1.185 34 D CA 0.556 54.508 54.000 -0.081 0.000 0.886 34 D CB 0.668 41.398 40.800 -0.117 0.000 1.148 34 D HN 0.467 nan 8.370 nan 0.000 0.483 35 I N 1.465 121.988 120.570 -0.077 0.000 2.710 35 I HA 0.105 4.275 4.170 -0.001 0.000 0.290 35 I C -1.063 174.941 176.117 -0.189 0.000 1.318 35 I CA -0.568 60.643 61.300 -0.149 0.000 1.045 35 I CB 1.686 39.470 38.000 -0.360 0.000 1.307 35 I HN 0.080 nan 8.210 nan 0.000 0.424 36 E N 6.133 126.209 120.200 -0.206 0.000 2.146 36 E HA 0.531 4.881 4.350 -0.001 0.000 0.282 36 E C -1.417 174.971 176.600 -0.354 0.000 0.989 36 E CA -0.567 55.688 56.400 -0.241 0.000 0.799 36 E CB 2.156 31.756 29.700 -0.167 0.000 1.088 36 E HN 0.319 nan 8.360 nan 0.000 0.397 37 V N 3.727 123.305 119.914 -0.559 0.000 2.525 37 V HA 0.304 4.423 4.120 -0.001 0.000 0.299 37 V C -0.872 174.898 176.094 -0.539 0.000 1.034 37 V CA -0.879 61.019 62.300 -0.671 0.000 0.863 37 V CB 2.038 33.181 31.823 -1.134 0.000 0.999 37 V HN 0.642 nan 8.190 nan 0.000 0.423 38 D N 3.371 123.591 120.400 -0.301 0.000 2.619 38 D HA 0.713 5.353 4.640 -0.001 0.000 0.241 38 D C -0.859 175.370 176.300 -0.118 0.000 1.087 38 D CA -0.294 53.601 54.000 -0.176 0.000 0.851 38 D CB 2.318 43.046 40.800 -0.121 0.000 1.474 38 D HN 0.367 nan 8.370 nan 0.000 0.478 39 L N 2.052 123.229 121.223 -0.076 0.000 2.322 39 L HA 0.598 4.938 4.340 -0.001 0.000 0.279 39 L C -0.769 176.092 176.870 -0.015 0.000 1.036 39 L CA -0.686 54.121 54.840 -0.055 0.000 0.807 39 L CB 0.925 42.936 42.059 -0.079 0.000 1.226 39 L HN 0.174 nan 8.230 nan 0.000 0.433 40 L N 3.069 124.305 121.223 0.021 0.000 2.386 40 L HA 0.521 4.860 4.340 -0.001 0.000 0.271 40 L C -0.452 176.465 176.870 0.078 0.000 0.993 40 L CA -0.639 54.222 54.840 0.035 0.000 0.819 40 L CB 2.062 44.127 42.059 0.011 0.000 1.294 40 L HN 0.455 nan 8.230 nan 0.000 0.414 41 K N 3.309 123.734 120.400 0.042 0.000 2.347 41 K HA 0.275 4.594 4.320 -0.001 0.000 0.262 41 K C -0.316 176.219 176.600 -0.108 0.000 1.052 41 K CA -0.340 55.912 56.287 -0.058 0.000 0.946 41 K CB 0.284 32.818 32.500 0.057 0.000 1.220 41 K HN 0.613 nan 8.250 nan 0.000 0.450 42 N N 3.516 122.113 118.700 -0.172 0.000 2.725 42 N HA -0.235 4.505 4.740 -0.001 0.000 0.251 42 N C 0.527 176.006 175.510 -0.052 0.000 1.031 42 N CA 1.396 54.381 53.050 -0.109 0.000 0.720 42 N CB -1.091 37.330 38.487 -0.109 0.000 0.930 42 N HN 1.082 nan 8.380 nan 0.000 0.543 43 G N -0.601 108.178 108.800 -0.036 0.000 2.490 43 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.214 43 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.214 43 G C -0.071 174.820 174.900 -0.015 0.000 1.151 43 G CA 0.443 45.531 45.100 -0.020 0.000 0.684 43 G HN 0.568 nan 8.290 nan 0.000 0.518 44 E N 1.253 121.444 120.200 -0.015 0.000 2.390 44 E HA 0.433 4.783 4.350 -0.001 0.000 0.261 44 E C 0.658 177.257 176.600 -0.001 0.000 1.076 44 E CA -0.681 55.715 56.400 -0.007 0.000 0.905 44 E CB 0.384 30.082 29.700 -0.004 0.000 0.984 44 E HN 0.432 nan 8.360 nan 0.000 0.427 45 R N 4.708 125.207 120.500 -0.003 0.000 2.248 45 R HA 0.152 4.491 4.340 -0.001 0.000 0.328 45 R C -0.510 175.795 176.300 0.008 0.000 1.067 45 R CA -0.419 55.679 56.100 -0.003 0.000 0.924 45 R CB 0.129 30.420 30.300 -0.014 0.000 1.013 45 R HN 0.471 nan 8.270 nan 0.000 0.454 46 I N 4.529 125.110 120.570 0.018 0.000 2.505 46 I HA -0.001 4.168 4.170 -0.001 0.000 0.287 46 I C 0.628 176.753 176.117 0.015 0.000 1.104 46 I CA 0.390 61.708 61.300 0.029 0.000 1.387 46 I CB 0.510 38.534 38.000 0.040 0.000 1.404 46 I HN 0.498 nan 8.210 nan 0.000 0.528 47 E N 6.562 126.772 120.200 0.017 0.000 2.390 47 E HA 0.150 4.499 4.350 -0.001 0.000 0.261 47 E C -0.368 176.239 176.600 0.012 0.000 1.076 47 E CA -0.638 55.768 56.400 0.011 0.000 0.905 47 E CB 0.501 30.208 29.700 0.011 0.000 0.984 47 E HN 0.365 nan 8.360 nan 0.000 0.427 48 K N 0.061 120.465 120.400 0.007 0.000 4.868 48 K HA -0.161 4.159 4.320 -0.001 0.000 0.324 48 K C -0.718 175.875 176.600 -0.011 0.000 0.971 48 K CA 0.231 56.519 56.287 0.001 0.000 1.034 48 K CB -1.384 31.119 32.500 0.005 0.000 1.672 48 K HN 0.370 nan 8.250 nan 0.000 0.426 49 V N -0.211 119.696 119.914 -0.011 0.000 2.220 49 V HA 0.244 4.364 4.120 -0.001 0.000 0.265 49 V C 0.586 176.632 176.094 -0.080 0.000 1.078 49 V CA -0.875 61.406 62.300 -0.032 0.000 0.872 49 V CB 0.745 32.580 31.823 0.019 0.000 1.121 49 V HN 0.322 nan 8.190 nan 0.000 0.460 50 E N 4.600 124.657 120.200 -0.238 0.000 2.492 50 E HA 0.124 4.474 4.350 -0.001 0.000 0.266 50 E C -0.080 176.189 176.600 -0.552 0.000 1.047 50 E CA 0.624 56.800 56.400 -0.373 0.000 0.968 50 E CB 0.333 29.714 29.700 -0.531 0.000 0.960 50 E HN 0.983 nan 8.360 nan 0.000 0.452 51 H N -1.358 117.361 119.070 -0.585 0.000 2.980 51 H HA 0.336 4.892 4.556 -0.001 0.000 0.367 51 H C -0.679 174.500 175.328 -0.248 0.000 1.206 51 H CA -0.982 54.717 56.048 -0.583 0.000 1.126 51 H CB 0.776 29.743 29.762 -1.326 0.000 1.838 51 H HN 0.493 nan 8.280 nan 0.000 0.552 52 S N 1.211 116.820 115.700 -0.152 0.000 2.641 52 S HA 0.146 4.616 4.470 -0.001 0.000 0.261 52 S C -0.100 174.370 174.600 -0.216 0.000 1.257 52 S CA -0.565 57.574 58.200 -0.103 0.000 0.983 52 S CB 0.567 63.806 63.200 0.065 0.000 0.990 52 S HN 0.636 nan 8.310 nan 0.000 0.572 53 D N -0.051 120.275 120.400 -0.125 0.000 2.383 53 D HA 0.301 4.941 4.640 -0.001 0.000 0.248 53 D C -0.440 175.831 176.300 -0.047 0.000 1.170 53 D CA -0.380 53.564 54.000 -0.094 0.000 0.977 53 D CB 0.477 41.234 40.800 -0.071 0.000 1.120 53 D HN 0.422 nan 8.370 nan 0.000 0.481 54 L N 0.724 121.941 121.223 -0.010 0.000 2.264 54 L HA 0.306 4.646 4.340 -0.001 0.000 0.287 54 L C -0.259 176.604 176.870 -0.012 0.000 1.039 54 L CA 0.219 55.076 54.840 0.027 0.000 0.829 54 L CB 0.772 42.906 42.059 0.126 0.000 1.211 54 L HN 0.200 nan 8.230 nan 0.000 0.427 55 S N 3.825 119.364 115.700 -0.269 0.000 2.715 55 S HA 0.829 5.298 4.470 -0.001 0.000 0.307 55 S C -0.788 173.548 174.600 -0.440 0.000 1.119 55 S CA -0.600 57.359 58.200 -0.402 0.000 0.937 55 S CB 0.875 63.796 63.200 -0.465 0.000 1.150 55 S HN 0.393 nan 8.310 nan 0.000 0.521 56 F N -0.047 119.744 119.950 -0.265 0.000 2.579 56 F HA 0.809 5.335 4.527 -0.001 0.000 0.324 56 F C 0.351 176.187 175.800 0.060 0.000 1.058 56 F CA -1.022 56.834 58.000 -0.240 0.000 0.944 56 F CB 0.527 39.240 39.000 -0.479 0.000 1.245 56 F HN 0.395 nan 8.300 nan 0.000 0.477 57 S N 0.060 115.900 115.700 0.235 0.000 2.632 57 S HA 0.212 4.682 4.470 -0.001 0.000 0.267 57 S C 0.931 175.480 174.600 -0.085 0.000 1.193 57 S CA -0.838 57.404 58.200 0.070 0.000 1.003 57 S CB 0.502 63.722 63.200 0.034 0.000 1.073 57 S HN 0.650 nan 8.310 nan 0.000 0.553 58 K N 0.693 121.003 120.400 -0.150 0.000 2.585 58 K HA -0.103 4.217 4.320 -0.001 0.000 0.194 58 K C -0.183 176.185 176.600 -0.387 0.000 1.037 58 K CA 1.208 57.344 56.287 -0.252 0.000 0.964 58 K CB -0.374 32.025 32.500 -0.168 0.000 0.787 58 K HN 0.623 nan 8.250 nan 0.000 0.488 59 D N -3.124 117.088 120.400 -0.313 0.000 2.819 59 D HA 0.075 4.715 4.640 -0.001 0.000 0.326 59 D C -0.411 175.817 176.300 -0.120 0.000 1.408 59 D CA -0.635 53.198 54.000 -0.277 0.000 0.811 59 D CB -0.315 40.447 40.800 -0.062 0.000 1.148 59 D HN 0.155 nan 8.370 nan 0.000 0.457 60 W N 0.108 121.420 121.300 0.018 0.000 1.848 60 W HA -0.338 4.322 4.660 -0.001 0.000 0.244 60 W C 0.576 177.001 176.519 -0.156 0.000 0.982 60 W CA 0.601 57.855 57.345 -0.153 0.000 0.441 60 W CB -2.097 27.220 29.460 -0.237 0.000 1.988 60 W HN 0.287 nan 8.180 nan 0.000 1.381 61 S N 1.293 117.070 115.700 0.128 0.000 2.533 61 S HA 0.449 4.919 4.470 -0.001 0.000 0.282 61 S C -0.074 174.465 174.600 -0.102 0.000 1.304 61 S CA -0.588 57.665 58.200 0.090 0.000 1.063 61 S CB 0.350 63.605 63.200 0.093 0.000 0.881 61 S HN 0.093 nan 8.310 nan 0.000 0.493 62 F N 2.483 122.251 119.950 -0.304 0.000 2.406 62 F HA 0.490 5.016 4.527 -0.000 0.000 0.327 62 F C 0.392 175.823 175.800 -0.615 0.000 1.153 62 F CA -0.372 57.316 58.000 -0.520 0.000 1.218 62 F CB 0.592 39.111 39.000 -0.802 0.000 1.215 62 F HN 0.768 nan 8.300 nan 0.000 0.570 63 Y N -0.415 119.816 120.300 -0.116 0.000 2.513 63 Y HA 0.807 5.356 4.550 -0.001 0.000 0.340 63 Y C -2.026 174.030 175.900 0.261 0.000 1.055 63 Y CA -1.725 56.392 58.100 0.027 0.000 1.020 63 Y CB 1.021 39.528 38.460 0.078 0.000 1.301 63 Y HN 0.465 nan 8.280 nan 0.000 0.453 64 L N 3.788 125.298 121.223 0.479 0.000 2.434 64 L HA 0.506 4.846 4.340 -0.001 0.000 0.260 64 L C -1.676 175.519 176.870 0.542 0.000 0.983 64 L CA -1.140 53.975 54.840 0.459 0.000 0.820 64 L CB 2.584 44.944 42.059 0.502 0.000 1.361 64 L HN 0.708 nan 8.230 nan 0.000 0.410 65 L N 2.602 124.098 121.223 0.456 0.000 2.313 65 L HA 0.444 4.784 4.340 -0.001 0.000 0.273 65 L C -1.135 175.951 176.870 0.359 0.000 1.028 65 L CA -0.112 54.993 54.840 0.443 0.000 0.871 65 L CB 0.315 42.574 42.059 0.332 0.000 1.242 65 L HN 0.247 nan 8.230 nan 0.000 0.434 66 Y N 5.498 125.939 120.300 0.235 0.000 2.359 66 Y HA 0.432 4.981 4.550 -0.001 0.000 0.334 66 Y C -0.214 175.758 175.900 0.120 0.000 1.058 66 Y CA 0.259 58.437 58.100 0.129 0.000 1.244 66 Y CB 0.473 38.945 38.460 0.019 0.000 1.187 66 Y HN 0.587 nan 8.280 nan 0.000 0.510 67 Y N 0.030 120.369 120.300 0.065 0.000 2.588 67 Y HA 0.830 5.380 4.550 -0.000 0.000 0.343 67 Y C -0.766 175.155 175.900 0.035 0.000 1.065 67 Y CA -1.215 56.878 58.100 -0.011 0.000 1.038 67 Y CB 1.928 40.338 38.460 -0.083 0.000 1.297 67 Y HN 0.480 nan 8.280 nan 0.000 0.467 68 T N 0.413 115.080 114.554 0.188 0.000 2.792 68 T HA 0.326 4.676 4.350 -0.001 0.000 0.303 68 T C -1.980 172.925 174.700 0.342 0.000 1.310 68 T CA -0.713 61.502 62.100 0.192 0.000 1.007 68 T CB 1.901 70.778 68.868 0.015 0.000 1.335 68 T HN 0.883 nan 8.240 nan 0.000 0.504 69 E N 1.068 121.405 120.200 0.228 0.000 2.204 69 E HA 0.636 4.985 4.350 -0.001 0.000 0.276 69 E C -1.314 175.374 176.600 0.146 0.000 0.974 69 E CA -0.749 55.657 56.400 0.010 0.000 0.815 69 E CB 0.706 30.238 29.700 -0.279 0.000 1.119 69 E HN 0.435 nan 8.360 nan 0.000 0.393 70 F N -0.170 119.641 119.950 -0.231 0.000 2.631 70 F HA 0.468 4.994 4.527 -0.001 0.000 0.308 70 F C -1.152 174.564 175.800 -0.139 0.000 1.097 70 F CA -1.420 56.476 58.000 -0.174 0.000 0.952 70 F CB 1.194 40.013 39.000 -0.302 0.000 1.307 70 F HN 0.092 nan 8.300 nan 0.000 0.450 71 T N 4.196 118.656 114.554 -0.158 0.000 2.929 71 T HA 0.438 4.788 4.350 -0.001 0.000 0.331 71 T C -2.725 171.880 174.700 -0.159 0.000 1.120 71 T CA -1.019 60.938 62.100 -0.238 0.000 0.973 71 T CB 0.508 69.319 68.868 -0.095 0.000 1.036 71 T HN 0.413 nan 8.240 nan 0.000 0.502 72 P HA 0.322 nan 4.420 nan 0.000 0.281 72 P C -0.076 177.276 177.300 0.085 0.000 1.252 72 P CA -0.319 62.781 63.100 0.000 0.000 0.778 72 P CB 0.933 32.562 31.700 -0.118 0.000 0.895 73 T N -1.618 113.046 114.554 0.183 0.000 2.905 73 T HA 0.281 4.631 4.350 -0.001 0.000 0.283 73 T C 1.054 175.838 174.700 0.140 0.000 1.031 73 T CA -0.593 61.578 62.100 0.119 0.000 1.002 73 T CB 1.525 70.445 68.868 0.087 0.000 1.200 73 T HN 0.397 nan 8.240 nan 0.000 0.560 74 E N 0.200 120.453 120.200 0.088 0.000 2.072 74 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 74 E C 0.969 177.610 176.600 0.068 0.000 0.985 74 E CA 0.779 57.223 56.400 0.073 0.000 0.801 74 E CB 0.035 29.761 29.700 0.043 0.000 0.750 74 E HN 0.489 nan 8.360 nan 0.000 0.452 75 K N 1.417 121.850 120.400 0.055 0.000 2.862 75 K HA 0.088 4.408 4.320 -0.001 0.000 0.229 75 K C -0.985 175.630 176.600 0.026 0.000 1.107 75 K CA -0.051 56.257 56.287 0.034 0.000 1.222 75 K CB 0.297 32.810 32.500 0.022 0.000 1.067 75 K HN 0.036 nan 8.250 nan 0.000 0.464 76 D N 0.895 121.324 120.400 0.049 0.000 2.619 76 D HA 0.257 4.897 4.640 -0.001 0.000 0.241 76 D C -0.672 175.615 176.300 -0.022 0.000 1.087 76 D CA -0.389 53.594 54.000 -0.028 0.000 0.851 76 D CB 1.810 42.602 40.800 -0.013 0.000 1.474 76 D HN 0.006 nan 8.370 nan 0.000 0.478 77 E N 0.593 120.693 120.200 -0.167 0.000 2.227 77 E HA 0.538 4.888 4.350 -0.001 0.000 0.268 77 E C -1.080 175.376 176.600 -0.241 0.000 0.907 77 E CA -0.694 55.677 56.400 -0.047 0.000 0.786 77 E CB 1.976 31.672 29.700 -0.006 0.000 1.191 77 E HN 0.278 nan 8.360 nan 0.000 0.411 78 Y N 0.225 120.702 120.300 0.294 0.000 2.512 78 Y HA 0.738 5.288 4.550 -0.001 0.000 0.348 78 Y C -0.272 175.740 175.900 0.188 0.000 0.990 78 Y CA -0.826 57.390 58.100 0.194 0.000 1.033 78 Y CB 2.364 40.889 38.460 0.109 0.000 1.259 78 Y HN 0.597 nan 8.280 nan 0.000 0.461 79 A N 0.707 123.658 122.820 0.219 0.000 2.594 79 A HA 0.682 5.001 4.320 -0.001 0.000 0.291 79 A C -1.817 175.800 177.584 0.054 0.000 1.105 79 A CA -0.762 51.361 52.037 0.144 0.000 0.694 79 A CB 1.227 20.287 19.000 0.101 0.000 1.291 79 A HN 0.857 nan 8.150 nan 0.000 0.410 80 c N 1.161 119.781 118.600 0.033 0.000 2.298 80 c HA 0.771 5.340 4.570 -0.001 0.000 0.323 80 c C 0.182 174.249 174.090 -0.039 0.000 1.284 80 c CA -0.473 55.841 56.329 -0.025 0.000 1.577 80 c CB -0.156 42.333 42.510 -0.035 0.000 2.249 80 c HN 0.834 nan 8.230 nan 0.000 0.497 81 R N 5.029 125.486 120.500 -0.072 0.000 2.215 81 R HA 0.678 5.018 4.340 -0.001 0.000 0.336 81 R C -1.316 174.905 176.300 -0.131 0.000 0.996 81 R CA -0.241 55.810 56.100 -0.080 0.000 0.847 81 R CB 0.893 31.151 30.300 -0.070 0.000 1.127 81 R HN 0.697 nan 8.270 nan 0.000 0.465 82 V N 4.359 124.201 119.914 -0.120 0.000 2.555 82 V HA 0.416 4.536 4.120 -0.001 0.000 0.302 82 V C -0.478 175.540 176.094 -0.125 0.000 1.038 82 V CA -0.956 61.247 62.300 -0.162 0.000 0.887 82 V CB 1.882 33.608 31.823 -0.162 0.000 0.991 82 V HN 0.710 nan 8.190 nan 0.000 0.434 83 N N 2.238 120.851 118.700 -0.144 0.000 2.430 83 N HA 0.410 5.149 4.740 -0.001 0.000 0.290 83 N C -1.326 174.145 175.510 -0.064 0.000 1.063 83 N CA -0.391 52.604 53.050 -0.092 0.000 0.883 83 N CB 1.601 40.031 38.487 -0.096 0.000 1.465 83 N HN 0.931 nan 8.380 nan 0.000 0.493 84 H N 1.690 120.677 119.070 -0.138 0.000 2.864 84 H HA 0.328 4.883 4.556 -0.001 0.000 0.354 84 H C 0.175 175.463 175.328 -0.066 0.000 1.208 84 H CA -0.583 55.391 56.048 -0.125 0.000 1.191 84 H CB 2.198 31.884 29.762 -0.127 0.000 1.889 84 H HN 0.212 nan 8.280 nan 0.000 0.574 85 V N 1.429 120.943 119.914 -0.667 0.000 2.453 85 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 85 V C 2.323 178.357 176.094 -0.100 0.000 1.048 85 V CA 2.780 64.871 62.300 -0.348 0.000 1.049 85 V CB -0.611 30.987 31.823 -0.374 0.000 0.672 85 V HN 0.963 nan 8.190 nan 0.000 0.457 86 T N -1.482 113.132 114.554 0.098 0.000 2.951 86 T HA 0.015 4.365 4.350 -0.001 0.000 0.268 86 T C 0.917 175.690 174.700 0.120 0.000 1.073 86 T CA 0.449 62.662 62.100 0.187 0.000 1.134 86 T CB -0.588 68.464 68.868 0.308 0.000 0.884 86 T HN 0.352 nan 8.240 nan 0.000 0.479 87 L N 3.488 124.784 121.223 0.122 0.000 2.456 87 L HA 0.194 4.533 4.340 -0.001 0.000 0.277 87 L C 0.997 177.880 176.870 0.021 0.000 1.124 87 L CA -0.493 54.382 54.840 0.058 0.000 0.880 87 L CB 0.517 42.603 42.059 0.046 0.000 1.192 87 L HN 0.351 nan 8.230 nan 0.000 0.463 88 S N 2.416 118.126 115.700 0.018 0.000 2.743 88 S HA 0.116 4.586 4.470 -0.001 0.000 0.230 88 S C 0.271 174.871 174.600 -0.001 0.000 0.950 88 S CA -0.360 57.843 58.200 0.005 0.000 0.976 88 S CB -0.040 63.165 63.200 0.009 0.000 0.779 88 S HN 0.731 nan 8.310 nan 0.000 0.487 89 Q N 0.758 120.556 119.800 -0.003 0.000 2.774 89 Q HA 0.189 4.529 4.340 -0.001 0.000 0.232 89 Q C -3.414 172.578 176.000 -0.013 0.000 0.985 89 Q CA -0.835 54.963 55.803 -0.008 0.000 1.058 89 Q CB 1.422 30.158 28.738 -0.003 0.000 1.789 89 Q HN 0.085 nan 8.270 nan 0.000 0.487 90 P HA 0.095 nan 4.420 nan 0.000 0.265 90 P C -0.951 176.334 177.300 -0.024 0.000 1.222 90 P CA 0.276 63.357 63.100 -0.031 0.000 0.767 90 P CB 0.267 31.945 31.700 -0.038 0.000 0.801 91 K N 4.549 124.934 120.400 -0.026 0.000 2.276 91 K HA 0.331 4.651 4.320 -0.001 0.000 0.285 91 K C -0.454 176.134 176.600 -0.021 0.000 1.062 91 K CA -0.478 55.799 56.287 -0.016 0.000 0.918 91 K CB 0.269 32.763 32.500 -0.011 0.000 1.055 91 K HN 0.412 nan 8.250 nan 0.000 0.477 92 I N 4.628 125.193 120.570 -0.008 0.000 2.336 92 I HA 0.207 4.376 4.170 -0.001 0.000 0.292 92 I C -0.524 175.604 176.117 0.020 0.000 0.991 92 I CA -1.177 60.122 61.300 -0.001 0.000 1.227 92 I CB 1.792 39.792 38.000 0.001 0.000 1.366 92 I HN 0.209 nan 8.210 nan 0.000 0.466 93 V N 6.536 126.469 119.914 0.032 0.000 2.370 93 V HA 0.272 4.392 4.120 -0.001 0.000 0.283 93 V C 0.143 176.297 176.094 0.101 0.000 1.023 93 V CA -1.003 61.335 62.300 0.063 0.000 0.857 93 V CB 1.216 33.080 31.823 0.068 0.000 0.985 93 V HN 0.667 nan 8.190 nan 0.000 0.443 94 K N 3.575 124.040 120.400 0.108 0.000 2.326 94 K HA 0.186 4.506 4.320 -0.001 0.000 0.275 94 K C -0.628 176.108 176.600 0.226 0.000 1.018 94 K CA -0.276 56.098 56.287 0.144 0.000 0.962 94 K CB 1.004 33.559 32.500 0.092 0.000 0.953 94 K HN 0.692 nan 8.250 nan 0.000 0.475 95 W N 3.790 125.140 121.300 0.084 0.000 2.338 95 W HA 0.157 4.817 4.660 -0.001 0.000 0.307 95 W C -0.859 175.729 176.519 0.115 0.000 1.167 95 W CA -0.493 56.914 57.345 0.104 0.000 1.208 95 W CB 0.786 30.316 29.460 0.117 0.000 1.228 95 W HN 0.463 nan 8.180 nan 0.000 0.499 96 D N 5.389 125.570 120.400 -0.365 0.000 2.344 96 D HA 0.163 4.803 4.640 -0.001 0.000 0.239 96 D C 1.002 176.875 176.300 -0.712 0.000 1.064 96 D CA -0.530 53.185 54.000 -0.475 0.000 0.829 96 D CB 1.234 41.941 40.800 -0.156 0.000 1.129 96 D HN 0.664 nan 8.370 nan 0.000 0.506 97 R N 1.939 121.921 120.500 -0.864 0.000 2.389 97 R HA 0.064 4.404 4.340 -0.001 0.000 0.210 97 R C -0.577 175.635 176.300 -0.147 0.000 1.157 97 R CA 0.579 56.369 56.100 -0.516 0.000 1.169 97 R CB 0.004 30.033 30.300 -0.452 0.000 1.004 97 R HN 0.151 nan 8.270 nan 0.000 0.482 98 D N -0.583 119.745 120.400 -0.119 0.000 2.318 98 D HA 0.151 4.790 4.640 -0.001 0.000 0.294 98 D C 0.432 176.737 176.300 0.008 0.000 1.091 98 D CA 0.090 54.069 54.000 -0.035 0.000 0.883 98 D CB 0.303 41.074 40.800 -0.049 0.000 1.545 98 D HN 0.043 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.610 119.600 0.016 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.332 55.300 0.054 0.000 0.988 99 M CB 0.000 32.633 32.600 0.054 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411