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 3df4_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 0.000 176.366 176.300 0.110 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 F N 0.889 120.824 119.950 -0.025 0.000 2.347 2 F HA -0.106 4.421 4.527 0.000 0.000 0.381 2 F C 0.417 176.212 175.800 -0.009 0.000 1.130 2 F CA 1.396 59.395 58.000 -0.002 0.000 1.275 2 F CB -1.654 37.349 39.000 0.005 0.000 1.857 2 F HN 0.733 nan 8.300 nan 0.000 0.781 3 T N 1.059 115.681 114.554 0.115 0.000 2.867 3 T HA 0.527 4.877 4.350 0.000 0.000 0.297 3 T C 0.229 174.996 174.700 0.111 0.000 0.989 3 T CA -0.342 61.803 62.100 0.075 0.000 1.159 3 T CB 1.060 69.948 68.868 0.033 0.000 0.928 3 T HN 0.429 nan 8.240 nan 0.000 0.538 4 I N 4.433 125.050 120.570 0.080 0.000 2.583 4 I HA 0.211 4.381 4.170 0.000 0.000 0.276 4 I C 0.631 176.783 176.117 0.059 0.000 1.089 4 I CA -1.056 60.300 61.300 0.093 0.000 1.103 4 I CB 0.728 38.791 38.000 0.105 0.000 1.209 4 I HN 0.795 nan 8.210 nan 0.000 0.484 5 N N 5.361 124.089 118.700 0.048 0.000 2.267 5 N HA 0.524 5.264 4.740 0.000 0.000 0.226 5 N C -0.281 175.246 175.510 0.028 0.000 1.314 5 N CA -0.054 53.013 53.050 0.029 0.000 0.887 5 N CB 1.790 40.288 38.487 0.019 0.000 1.120 5 N HN 0.601 nan 8.380 nan 0.000 0.440 6 A N -0.840 121.990 122.820 0.017 0.000 2.375 6 A HA 0.512 4.832 4.320 0.000 0.000 0.299 6 A C -1.857 175.732 177.584 0.008 0.000 1.044 6 A CA -0.659 51.385 52.037 0.011 0.000 0.585 6 A CB 0.644 19.667 19.000 0.039 0.000 1.438 6 A HN 0.970 nan 8.150 nan 0.000 0.574 7 E N -0.677 119.528 120.200 0.009 0.000 2.392 7 E HA 0.475 4.825 4.350 0.000 0.000 0.281 7 E C -1.257 175.352 176.600 0.015 0.000 1.088 7 E CA -1.004 55.402 56.400 0.010 0.000 0.850 7 E CB 0.966 30.668 29.700 0.003 0.000 1.267 7 E HN 0.816 nan 8.360 nan 0.000 0.438 8 V N 1.586 121.511 119.914 0.017 0.000 2.763 8 V HA 0.077 4.197 4.120 0.000 0.000 0.306 8 V C 0.771 176.875 176.094 0.017 0.000 1.059 8 V CA -0.074 62.239 62.300 0.021 0.000 1.138 8 V CB 0.149 31.984 31.823 0.020 0.000 0.940 8 V HN 0.501 nan 8.190 nan 0.000 0.489 9 R N 3.170 123.682 120.500 0.021 0.000 2.442 9 R HA 0.123 4.463 4.340 0.000 0.000 0.291 9 R C 1.249 177.557 176.300 0.013 0.000 1.069 9 R CA 0.028 56.138 56.100 0.016 0.000 1.022 9 R CB 0.402 30.714 30.300 0.021 0.000 0.976 9 R HN 0.755 nan 8.270 nan 0.000 0.443 10 K N 2.208 122.613 120.400 0.009 0.000 1.985 10 K HA -0.204 4.116 4.320 0.000 0.000 0.210 10 K C -0.052 176.553 176.600 0.007 0.000 1.047 10 K CA 1.741 58.033 56.287 0.008 0.000 0.932 10 K CB 0.354 32.858 32.500 0.006 0.000 0.716 10 K HN 0.567 nan 8.250 nan 0.000 0.439 11 E N -1.400 118.804 120.200 0.006 0.000 4.087 11 E HA 0.229 4.579 4.350 0.000 0.000 0.195 11 E C -0.793 175.809 176.600 0.003 0.000 0.963 11 E CA -0.714 55.689 56.400 0.004 0.000 1.167 11 E CB 0.367 30.069 29.700 0.003 0.000 1.838 11 E HN 0.317 nan 8.360 nan 0.000 0.390 12 Q N -1.414 118.385 119.800 -0.002 0.000 3.041 12 Q HA 0.517 4.857 4.340 0.000 0.000 0.331 12 Q C -0.635 175.358 176.000 -0.013 0.000 0.822 12 Q CA -0.629 55.168 55.803 -0.009 0.000 0.881 12 Q CB 0.126 28.858 28.738 -0.010 0.000 1.442 12 Q HN 0.987 nan 8.270 nan 0.000 0.483 13 G N 0.083 108.870 108.800 -0.022 0.000 2.699 13 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 13 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 13 G C 0.003 174.891 174.900 -0.020 0.000 1.301 13 G CA -0.016 45.071 45.100 -0.021 0.000 0.816 13 G HN 0.838 nan 8.290 nan 0.000 0.595 14 K N 0.029 120.418 120.400 -0.019 0.000 2.107 14 K HA -0.180 4.140 4.320 0.000 0.000 0.211 14 K C 2.699 179.294 176.600 -0.008 0.000 1.049 14 K CA 2.880 59.157 56.287 -0.016 0.000 0.927 14 K CB -0.664 31.828 32.500 -0.013 0.000 0.714 14 K HN 0.826 nan 8.250 nan 0.000 0.452 15 G N 0.202 108.998 108.800 -0.006 0.000 2.575 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 15 G C 1.520 176.421 174.900 0.000 0.000 1.262 15 G CA 1.099 46.197 45.100 -0.002 0.000 0.807 15 G HN 0.440 nan 8.290 nan 0.000 0.567 16 A N 0.776 123.596 122.820 -0.000 0.000 1.869 16 A HA -0.145 4.175 4.320 0.000 0.000 0.218 16 A C 2.711 180.298 177.584 0.006 0.000 1.203 16 A CA 2.949 54.988 52.037 0.002 0.000 0.638 16 A CB -1.100 17.901 19.000 0.001 0.000 0.831 16 A HN 0.407 nan 8.150 nan 0.000 0.450 17 S N -0.567 115.134 115.700 0.001 0.000 2.368 17 S HA -0.288 4.182 4.470 0.000 0.000 0.226 17 S C 2.067 176.680 174.600 0.020 0.000 1.044 17 S CA 1.936 60.141 58.200 0.008 0.000 1.062 17 S CB -0.443 62.749 63.200 -0.013 0.000 0.931 17 S HN 0.575 nan 8.310 nan 0.000 0.440 18 R N 1.236 121.743 120.500 0.012 0.000 2.091 18 R HA 0.030 4.370 4.340 0.000 0.000 0.238 18 R C 2.408 178.718 176.300 0.017 0.000 1.136 18 R CA 1.474 57.583 56.100 0.015 0.000 0.959 18 R CB -0.351 29.955 30.300 0.010 0.000 0.856 18 R HN 0.362 nan 8.270 nan 0.000 0.437 19 R N -0.279 120.229 120.500 0.014 0.000 2.091 19 R HA -0.107 4.233 4.340 0.000 0.000 0.238 19 R C 2.248 178.559 176.300 0.017 0.000 1.136 19 R CA 1.722 57.830 56.100 0.013 0.000 0.959 19 R CB -0.500 29.806 30.300 0.010 0.000 0.856 19 R HN 0.221 nan 8.270 nan 0.000 0.437 20 L N 0.247 121.484 121.223 0.024 0.000 1.971 20 L HA -0.239 4.101 4.340 0.000 0.000 0.215 20 L C 2.490 179.386 176.870 0.043 0.000 1.072 20 L CA 1.604 56.464 54.840 0.033 0.000 0.758 20 L CB -0.587 41.499 42.059 0.045 0.000 0.889 20 L HN 0.172 nan 8.230 nan 0.000 0.433 21 R N 0.189 120.720 120.500 0.051 0.000 2.170 21 R HA -0.158 4.182 4.340 0.000 0.000 0.242 21 R C 2.315 178.606 176.300 -0.015 0.000 1.145 21 R CA 1.152 57.267 56.100 0.025 0.000 0.984 21 R CB -0.579 29.726 30.300 0.008 0.000 0.869 21 R HN 0.418 nan 8.270 nan 0.000 0.455 22 A N 1.031 123.851 122.820 -0.001 0.000 2.070 22 A HA -0.006 4.314 4.320 0.000 0.000 0.220 22 A C 1.656 179.238 177.584 -0.002 0.000 1.159 22 A CA 1.569 53.602 52.037 -0.006 0.000 0.656 22 A CB -0.006 18.995 19.000 0.002 0.000 0.800 22 A HN 0.329 nan 8.150 nan 0.000 0.453 23 A N -0.915 121.910 122.820 0.010 0.000 2.812 23 A HA 0.472 4.792 4.320 0.000 0.000 0.294 23 A C 0.670 178.277 177.584 0.039 0.000 1.014 23 A CA 0.227 52.276 52.037 0.019 0.000 1.024 23 A CB -0.177 18.834 19.000 0.017 0.000 1.162 23 A HN 0.366 nan 8.150 nan 0.000 0.511 24 N N 0.371 119.097 118.700 0.043 0.000 3.078 24 N HA -0.255 4.485 4.740 0.000 0.000 0.221 24 N C 0.109 175.733 175.510 0.189 0.000 0.163 24 N CA 2.189 55.315 53.050 0.126 0.000 3.866 24 N CB -1.395 37.191 38.487 0.165 0.000 1.005 24 N HN 0.658 nan 8.380 nan 0.000 0.246 25 K N 2.634 123.089 120.400 0.091 0.000 2.196 25 K HA -0.078 4.242 4.320 0.000 0.000 0.254 25 K C 0.013 176.627 176.600 0.023 0.000 1.303 25 K CA 0.489 56.771 56.287 -0.008 0.000 1.306 25 K CB -1.188 31.298 32.500 -0.024 0.000 0.803 25 K HN 0.352 nan 8.250 nan 0.000 0.469 26 F N 2.642 122.649 119.950 0.095 0.000 2.379 26 F HA 0.523 5.050 4.527 0.000 0.000 0.332 26 F C -2.165 173.695 175.800 0.099 0.000 1.096 26 F CA -3.621 54.430 58.000 0.085 0.000 1.105 26 F CB 0.141 39.215 39.000 0.124 0.000 1.189 26 F HN 0.256 nan 8.300 nan 0.000 0.515 27 P HA 0.440 nan 4.420 nan 0.000 0.272 27 P C -1.100 176.443 177.300 0.405 0.000 1.240 27 P CA -0.026 63.191 63.100 0.194 0.000 0.791 27 P CB 1.507 33.267 31.700 0.099 0.000 0.978 28 A N 0.911 123.910 122.820 0.298 0.000 2.544 28 A HA 0.689 5.009 4.320 0.000 0.000 0.291 28 A C -1.425 176.317 177.584 0.264 0.000 1.055 28 A CA -0.516 51.746 52.037 0.376 0.000 0.651 28 A CB 0.599 19.674 19.000 0.126 0.000 1.296 28 A HN 0.472 nan 8.150 nan 0.000 0.431 29 I N -2.070 118.648 120.570 0.246 0.000 2.994 29 I HA 0.791 4.961 4.170 0.000 0.000 0.306 29 I C -0.938 175.275 176.117 0.160 0.000 1.195 29 I CA -0.827 60.602 61.300 0.215 0.000 1.001 29 I CB 1.887 40.059 38.000 0.286 0.000 1.244 29 I HN 0.454 nan 8.210 nan 0.000 0.437 30 I N 4.649 125.315 120.570 0.161 0.000 2.495 30 I HA 0.425 4.595 4.170 0.000 0.000 0.277 30 I C -0.972 175.199 176.117 0.089 0.000 1.045 30 I CA -0.529 60.826 61.300 0.091 0.000 1.135 30 I CB 0.648 38.719 38.000 0.118 0.000 1.241 30 I HN 0.721 nan 8.210 nan 0.000 0.469 31 Y N 3.322 123.679 120.300 0.095 0.000 2.772 31 Y HA 0.923 5.473 4.550 0.000 0.000 0.324 31 Y C 0.528 176.460 175.900 0.054 0.000 1.169 31 Y CA -1.927 56.212 58.100 0.065 0.000 1.198 31 Y CB 0.469 38.963 38.460 0.057 0.000 1.402 31 Y HN 0.588 nan 8.280 nan 0.000 0.577 32 G N -0.097 108.936 108.800 0.389 0.000 3.313 32 G HA2 0.462 4.422 3.960 0.000 0.000 0.563 32 G HA3 0.462 4.422 3.960 0.000 0.000 0.563 32 G C -0.205 174.758 174.900 0.105 0.000 1.037 32 G CA 0.009 45.251 45.100 0.236 0.000 0.848 32 G HN 2.404 nan 8.290 nan 0.000 0.416 33 G N 1.152 110.005 108.800 0.089 0.000 2.334 33 G HA2 0.428 4.388 3.960 0.000 0.000 0.249 33 G HA3 0.428 4.388 3.960 0.000 0.000 0.249 33 G C 0.632 175.561 174.900 0.048 0.000 1.327 33 G CA 0.342 45.474 45.100 0.053 0.000 0.979 33 G HN 1.002 nan 8.290 nan 0.000 0.471 34 K N 0.622 121.043 120.400 0.036 0.000 2.078 34 K HA 0.129 4.449 4.320 0.000 0.000 0.203 34 K C 1.415 178.036 176.600 0.034 0.000 1.043 34 K CA 1.270 57.575 56.287 0.030 0.000 0.960 34 K CB -0.209 32.304 32.500 0.022 0.000 0.761 34 K HN 0.667 nan 8.250 nan 0.000 0.448 35 E N 0.550 120.772 120.200 0.035 0.000 2.392 35 E HA 0.233 4.583 4.350 0.000 0.000 0.256 35 E C -0.835 175.797 176.600 0.052 0.000 1.145 35 E CA -0.533 55.889 56.400 0.038 0.000 0.929 35 E CB 0.825 30.545 29.700 0.034 0.000 0.998 35 E HN 0.209 nan 8.360 nan 0.000 0.442 36 A N 2.244 125.095 122.820 0.050 0.000 2.351 36 A HA 0.348 4.668 4.320 0.000 0.000 0.257 36 A C -2.147 175.487 177.584 0.083 0.000 1.087 36 A CA -1.420 50.654 52.037 0.061 0.000 0.798 36 A CB -0.301 18.727 19.000 0.046 0.000 1.033 36 A HN 0.546 nan 8.150 nan 0.000 0.488 37 P HA 0.122 nan 4.420 nan 0.000 0.261 37 P C -0.779 176.590 177.300 0.115 0.000 1.173 37 P CA 0.169 63.362 63.100 0.155 0.000 0.760 37 P CB 0.214 32.027 31.700 0.189 0.000 0.783 38 L N 3.887 125.178 121.223 0.115 0.000 2.264 38 L HA 0.535 4.875 4.340 0.000 0.000 0.289 38 L C 0.041 176.973 176.870 0.104 0.000 1.044 38 L CA -0.540 54.355 54.840 0.092 0.000 0.807 38 L CB 0.611 42.717 42.059 0.079 0.000 1.192 38 L HN 0.389 nan 8.230 nan 0.000 0.425 39 A N 7.385 130.254 122.820 0.083 0.000 3.004 39 A HA 0.380 4.700 4.320 0.000 0.000 0.286 39 A C 0.460 178.084 177.584 0.067 0.000 1.632 39 A CA -0.612 51.473 52.037 0.079 0.000 1.339 39 A CB -1.146 17.888 19.000 0.056 0.000 1.136 39 A HN 0.697 nan 8.150 nan 0.000 0.577 40 I N -1.113 119.506 120.570 0.082 0.000 3.337 40 I HA 0.538 4.708 4.170 0.000 0.000 0.246 40 I C 0.055 176.190 176.117 0.031 0.000 1.235 40 I CA -0.594 60.742 61.300 0.060 0.000 0.805 40 I CB 0.327 38.378 38.000 0.085 0.000 1.684 40 I HN 0.659 nan 8.210 nan 0.000 0.868 41 E N 1.684 121.875 120.200 -0.014 0.000 2.777 41 E HA 0.409 4.759 4.350 0.000 0.000 0.375 41 E C -1.045 175.452 176.600 -0.172 0.000 1.093 41 E CA -0.567 55.780 56.400 -0.089 0.000 0.755 41 E CB -0.302 29.369 29.700 -0.049 0.000 1.595 41 E HN 0.593 nan 8.360 nan 0.000 0.380 42 L N 0.007 121.051 121.223 -0.298 0.000 2.468 42 L HA 0.352 4.692 4.340 0.000 0.000 0.253 42 L C 0.639 177.266 176.870 -0.405 0.000 1.237 42 L CA -0.542 54.117 54.840 -0.301 0.000 0.823 42 L CB 0.179 42.080 42.059 -0.265 0.000 1.124 42 L HN 0.466 nan 8.230 nan 0.000 0.504 43 D N -1.463 118.813 120.400 -0.205 0.000 2.249 43 D HA 0.071 4.711 4.640 0.000 0.000 0.246 43 D C 0.518 176.840 176.300 0.037 0.000 1.114 43 D CA -0.222 53.731 54.000 -0.080 0.000 0.854 43 D CB 1.284 42.079 40.800 -0.007 0.000 1.132 43 D HN 0.597 nan 8.370 nan 0.000 0.461 44 H N 3.539 122.682 119.070 0.122 0.000 2.312 44 H HA -0.146 4.410 4.556 0.000 0.000 0.299 44 H C 0.776 176.223 175.328 0.199 0.000 1.051 44 H CA 2.397 58.689 56.048 0.405 0.000 1.227 44 H CB 0.006 29.987 29.762 0.365 0.000 1.389 44 H HN 0.471 nan 8.280 nan 0.000 0.524 45 D N -0.403 120.093 120.400 0.159 0.000 2.244 45 D HA -0.174 4.466 4.640 0.000 0.000 0.197 45 D C 1.966 178.253 176.300 -0.022 0.000 1.006 45 D CA 1.639 55.661 54.000 0.037 0.000 0.888 45 D CB -0.063 40.785 40.800 0.080 0.000 0.912 45 D HN 0.246 nan 8.370 nan 0.000 0.452 46 K N -0.526 119.878 120.400 0.007 0.000 2.044 46 K HA 0.082 4.402 4.320 0.000 0.000 0.204 46 K C 2.051 178.632 176.600 -0.032 0.000 1.045 46 K CA 0.228 56.512 56.287 -0.005 0.000 0.951 46 K CB -0.490 32.020 32.500 0.016 0.000 0.738 46 K HN -0.003 nan 8.250 nan 0.000 0.443 47 V N 1.099 121.009 119.914 -0.007 0.000 2.515 47 V HA -0.203 3.917 4.120 0.000 0.000 0.250 47 V C 2.187 178.156 176.094 -0.209 0.000 1.058 47 V CA 1.543 63.817 62.300 -0.043 0.000 1.064 47 V CB -0.420 31.510 31.823 0.178 0.000 0.675 47 V HN 0.313 nan 8.190 nan 0.000 0.461 48 M N 1.177 120.638 119.600 -0.230 0.000 2.143 48 M HA -0.216 4.264 4.480 0.000 0.000 0.258 48 M C 1.759 177.907 176.300 -0.253 0.000 1.071 48 M CA 1.909 57.006 55.300 -0.337 0.000 1.088 48 M CB -0.719 31.619 32.600 -0.437 0.000 1.360 48 M HN 0.375 nan 8.290 nan 0.000 0.404 49 N N -0.659 117.926 118.700 -0.192 0.000 2.250 49 N HA -0.031 4.709 4.740 0.000 0.000 0.181 49 N C 1.735 177.135 175.510 -0.183 0.000 1.017 49 N CA 1.671 54.635 53.050 -0.144 0.000 0.866 49 N CB -0.353 38.087 38.487 -0.078 0.000 0.985 49 N HN 0.491 nan 8.380 nan 0.000 0.429 50 M N 1.149 120.597 119.600 -0.253 0.000 2.080 50 M HA -0.235 4.245 4.480 0.000 0.000 0.260 50 M C 2.139 178.072 176.300 -0.612 0.000 1.068 50 M CA 1.706 56.818 55.300 -0.314 0.000 1.109 50 M CB -0.470 31.907 32.600 -0.371 0.000 1.342 50 M HN 0.114 nan 8.290 nan 0.000 0.405 51 Q N 0.856 120.087 119.800 -0.950 0.000 2.364 51 Q HA -0.002 4.338 4.340 0.000 0.000 0.209 51 Q C 1.156 176.931 176.000 -0.375 0.000 0.977 51 Q CA 1.492 56.790 55.803 -0.841 0.000 0.885 51 Q CB -0.782 27.631 28.738 -0.541 0.000 0.941 51 Q HN 0.432 nan 8.270 nan 0.000 0.464 52 A N 0.561 123.235 122.820 -0.243 0.000 2.478 52 A HA 0.230 4.550 4.320 0.000 0.000 0.239 52 A C -0.129 177.417 177.584 -0.064 0.000 1.480 52 A CA -0.056 51.917 52.037 -0.107 0.000 1.308 52 A CB -0.354 18.597 19.000 -0.082 0.000 0.899 52 A HN 0.072 nan 8.150 nan 0.000 0.600 53 K N -0.891 119.456 120.400 -0.088 0.000 2.578 53 K HA 0.376 4.696 4.320 0.000 0.000 0.263 53 K C 0.547 177.117 176.600 -0.050 0.000 0.973 53 K CA 0.296 56.572 56.287 -0.018 0.000 0.909 53 K CB 0.626 33.157 32.500 0.051 0.000 1.326 53 K HN 0.264 nan 8.250 nan 0.000 0.440 54 A N 3.179 126.016 122.820 0.027 0.000 2.067 54 A HA -0.250 4.070 4.320 0.000 0.000 0.224 54 A C 1.464 179.063 177.584 0.025 0.000 1.172 54 A CA 2.494 54.574 52.037 0.073 0.000 0.662 54 A CB -0.269 18.789 19.000 0.096 0.000 0.814 54 A HN 0.812 nan 8.150 nan 0.000 0.468 55 E N -1.335 118.886 120.200 0.035 0.000 2.085 55 E HA -0.180 4.170 4.350 0.000 0.000 0.194 55 E C 1.547 178.031 176.600 -0.193 0.000 0.994 55 E CA 1.309 57.743 56.400 0.058 0.000 0.801 55 E CB -0.421 29.474 29.700 0.325 0.000 0.743 55 E HN 0.695 nan 8.360 nan 0.000 0.453 56 F N -0.492 119.094 119.950 -0.607 0.000 2.236 56 F HA -0.213 4.314 4.527 0.000 0.000 0.302 56 F C 1.035 176.527 175.800 -0.514 0.000 1.073 56 F CA 1.377 58.858 58.000 -0.864 0.000 1.336 56 F CB 0.020 38.458 39.000 -0.938 0.000 1.040 56 F HN 0.123 nan 8.300 nan 0.000 0.507 57 Y N -2.157 118.103 120.300 -0.067 0.000 2.507 57 Y HA 0.240 4.790 4.550 0.000 0.000 0.254 57 Y C 1.125 176.982 175.900 -0.071 0.000 1.171 57 Y CA -0.088 57.968 58.100 -0.073 0.000 1.238 57 Y CB 0.191 38.664 38.460 0.023 0.000 1.148 57 Y HN -0.135 nan 8.280 nan 0.000 0.525 58 S N -0.111 115.602 115.700 0.021 0.000 3.021 58 S HA 0.132 4.602 4.470 0.000 0.000 0.252 58 S C -0.343 174.257 174.600 0.001 0.000 0.996 58 S CA -0.289 57.927 58.200 0.027 0.000 1.084 58 S CB 0.616 63.850 63.200 0.057 0.000 1.021 58 S HN 0.266 nan 8.310 nan 0.000 0.566 59 E N 1.119 121.283 120.200 -0.060 0.000 2.390 59 E HA 0.251 4.601 4.350 0.000 0.000 0.280 59 E C -1.337 175.197 176.600 -0.109 0.000 0.992 59 E CA -0.506 55.878 56.400 -0.026 0.000 0.790 59 E CB 2.121 31.889 29.700 0.114 0.000 1.248 59 E HN -0.031 nan 8.360 nan 0.000 0.447 60 V N 5.163 125.039 119.914 -0.063 0.000 2.242 60 V HA 0.088 4.208 4.120 0.000 0.000 0.242 60 V C 0.896 176.915 176.094 -0.125 0.000 1.240 60 V CA 0.068 62.302 62.300 -0.111 0.000 1.211 60 V CB -1.403 30.378 31.823 -0.070 0.000 1.338 60 V HN 0.409 nan 8.190 nan 0.000 0.499 61 L N 3.372 124.434 121.223 -0.269 0.000 2.489 61 L HA 0.237 4.577 4.340 0.000 0.000 0.285 61 L C 0.824 177.566 176.870 -0.214 0.000 1.259 61 L CA 0.421 55.100 54.840 -0.268 0.000 0.828 61 L CB -0.199 41.482 42.059 -0.630 0.000 1.094 61 L HN 0.661 nan 8.230 nan 0.000 0.524 62 T N -0.998 113.487 114.554 -0.114 0.000 2.890 62 T HA 0.677 5.027 4.350 0.000 0.000 0.295 62 T C -0.667 173.985 174.700 -0.082 0.000 0.993 62 T CA -0.676 61.366 62.100 -0.097 0.000 0.979 62 T CB 0.931 69.780 68.868 -0.031 0.000 0.967 62 T HN 0.230 nan 8.240 nan 0.000 0.441 63 I N 3.180 123.683 120.570 -0.111 0.000 2.428 63 I HA 0.496 4.666 4.170 0.000 0.000 0.296 63 I C 0.024 176.131 176.117 -0.016 0.000 0.985 63 I CA -0.943 60.327 61.300 -0.049 0.000 1.260 63 I CB 1.886 39.861 38.000 -0.041 0.000 1.389 63 I HN 0.506 nan 8.210 nan 0.000 0.484 64 V N 6.361 126.279 119.914 0.006 0.000 2.427 64 V HA 0.738 4.858 4.120 0.000 0.000 0.286 64 V C -0.255 175.847 176.094 0.013 0.000 1.034 64 V CA -0.623 61.681 62.300 0.007 0.000 0.893 64 V CB 1.438 33.266 31.823 0.009 0.000 0.982 64 V HN 0.575 nan 8.190 nan 0.000 0.452 65 V N 0.343 120.263 119.914 0.011 0.000 2.969 65 V HA 0.622 4.742 4.120 0.000 0.000 0.304 65 V C -0.035 176.065 176.094 0.011 0.000 1.192 65 V CA -0.830 61.479 62.300 0.014 0.000 0.962 65 V CB 1.869 33.705 31.823 0.021 0.000 1.045 65 V HN 0.752 nan 8.190 nan 0.000 0.428 66 D N 2.075 122.481 120.400 0.011 0.000 2.808 66 D HA -0.246 4.394 4.640 0.000 0.000 0.195 66 D C 1.244 177.548 176.300 0.006 0.000 1.057 66 D CA 2.774 56.779 54.000 0.009 0.000 1.026 66 D CB -1.290 39.516 40.800 0.010 0.000 1.115 66 D HN 2.116 nan 8.370 nan 0.000 0.421 67 G N 0.334 109.137 108.800 0.006 0.000 2.367 67 G HA2 -0.202 3.758 3.960 0.000 0.000 0.181 67 G HA3 -0.202 3.758 3.960 0.000 0.000 0.181 67 G C 0.328 175.229 174.900 0.002 0.000 1.000 67 G CA 0.610 45.712 45.100 0.004 0.000 0.693 67 G HN 0.680 nan 8.290 nan 0.000 0.480 68 K N 0.144 120.545 120.400 0.002 0.000 2.359 68 K HA 0.851 5.171 4.320 0.000 0.000 0.261 68 K C -0.259 176.339 176.600 -0.003 0.000 1.050 68 K CA -0.296 55.990 56.287 -0.001 0.000 1.053 68 K CB 1.259 33.759 32.500 -0.000 0.000 1.492 68 K HN 0.316 nan 8.250 nan 0.000 0.640 69 E N -0.216 119.980 120.200 -0.007 0.000 2.460 69 E HA 0.243 4.593 4.350 0.000 0.000 0.277 69 E C 0.156 176.745 176.600 -0.019 0.000 1.010 69 E CA -0.766 55.626 56.400 -0.014 0.000 0.838 69 E CB 1.065 30.754 29.700 -0.018 0.000 1.448 69 E HN 0.599 nan 8.360 nan 0.000 0.462 70 I N -2.673 117.877 120.570 -0.034 0.000 5.139 70 I HA 0.331 4.501 4.170 0.000 0.000 0.334 70 I C -0.784 175.295 176.117 -0.064 0.000 1.217 70 I CA 0.210 61.487 61.300 -0.039 0.000 1.448 70 I CB -0.952 37.031 38.000 -0.030 0.000 1.538 70 I HN 0.632 nan 8.210 nan 0.000 0.527 71 K N 1.906 122.248 120.400 -0.096 0.000 7.487 71 K HA 0.016 4.336 4.320 0.000 0.000 0.616 71 K C -0.244 176.254 176.600 -0.169 0.000 2.591 71 K CA 1.000 57.206 56.287 -0.134 0.000 1.991 71 K CB -0.860 31.587 32.500 -0.087 0.000 2.106 71 K HN 0.618 nan 8.250 nan 0.000 0.261 72 V N -2.619 117.135 119.914 -0.266 0.000 3.089 72 V HA 0.774 4.894 4.120 0.000 0.000 0.312 72 V C -1.195 174.732 176.094 -0.279 0.000 1.433 72 V CA -0.978 61.166 62.300 -0.260 0.000 1.025 72 V CB 2.273 33.916 31.823 -0.300 0.000 1.077 72 V HN 0.563 nan 8.190 nan 0.000 0.478 73 K N 0.740 121.014 120.400 -0.210 0.000 2.371 73 K HA 0.811 5.131 4.320 0.000 0.000 0.251 73 K C -0.469 176.095 176.600 -0.059 0.000 0.934 73 K CA -0.093 56.101 56.287 -0.156 0.000 0.798 73 K CB 1.922 34.370 32.500 -0.087 0.000 1.204 73 K HN 1.256 nan 8.250 nan 0.000 0.427 74 A N 3.640 126.422 122.820 -0.063 0.000 2.444 74 A HA 0.089 4.409 4.320 0.000 0.000 0.287 74 A C 0.813 178.440 177.584 0.072 0.000 1.195 74 A CA 0.124 52.218 52.037 0.094 0.000 0.858 74 A CB 0.167 19.249 19.000 0.136 0.000 1.117 74 A HN 0.576 nan 8.150 nan 0.000 0.521 75 Q N 0.933 120.767 119.800 0.057 0.000 1.865 75 Q HA 0.097 4.437 4.340 0.000 0.000 0.268 75 Q C -0.151 175.822 176.000 -0.045 0.000 0.961 75 Q CA 0.920 56.722 55.803 -0.001 0.000 0.870 75 Q CB 0.011 28.747 28.738 -0.003 0.000 0.929 75 Q HN 0.837 nan 8.270 nan 0.000 0.450 76 D N -0.455 119.904 120.400 -0.067 0.000 2.575 76 D HA 0.385 5.025 4.640 0.000 0.000 0.236 76 D C -1.572 174.643 176.300 -0.142 0.000 1.075 76 D CA -0.533 53.407 54.000 -0.101 0.000 0.860 76 D CB 2.144 42.912 40.800 -0.054 0.000 1.475 76 D HN -0.007 nan 8.370 nan 0.000 0.474 77 V N 3.172 123.002 119.914 -0.139 0.000 2.487 77 V HA 0.382 4.502 4.120 0.000 0.000 0.298 77 V C -0.970 175.061 176.094 -0.104 0.000 1.028 77 V CA -0.451 61.773 62.300 -0.127 0.000 0.860 77 V CB 1.570 33.355 31.823 -0.064 0.000 0.991 77 V HN 0.487 nan 8.190 nan 0.000 0.427 78 Q N 7.148 126.888 119.800 -0.099 0.000 2.810 78 Q HA 0.353 4.693 4.340 0.000 0.000 0.236 78 Q C -0.067 175.894 176.000 -0.064 0.000 1.278 78 Q CA -0.361 55.413 55.803 -0.049 0.000 1.065 78 Q CB 0.517 29.269 28.738 0.022 0.000 1.364 78 Q HN 0.757 nan 8.270 nan 0.000 0.570 79 R N -0.288 120.177 120.500 -0.058 0.000 2.582 79 R HA 0.231 4.571 4.340 0.000 0.000 0.271 79 R C -0.157 176.141 176.300 -0.004 0.000 1.078 79 R CA -0.776 55.304 56.100 -0.034 0.000 1.127 79 R CB 0.515 30.803 30.300 -0.019 0.000 1.038 79 R HN 0.383 nan 8.270 nan 0.000 0.500 80 H N 1.999 121.025 119.070 -0.074 0.000 3.092 80 H HA -0.029 4.527 4.556 0.000 0.000 0.332 80 H C -1.496 173.809 175.328 -0.039 0.000 1.029 80 H CA -0.350 55.646 56.048 -0.087 0.000 1.376 80 H CB 0.842 30.501 29.762 -0.170 0.000 1.329 80 H HN 0.452 nan 8.280 nan 0.000 0.598 81 P HA -0.167 nan 4.420 nan 0.000 0.217 81 P C -0.187 177.294 177.300 0.302 0.000 1.148 81 P CA 2.119 65.259 63.100 0.067 0.000 0.828 81 P CB 0.079 31.812 31.700 0.055 0.000 0.783 82 Y N -5.388 115.071 120.300 0.265 0.000 2.532 82 Y HA 0.446 4.996 4.550 0.000 0.000 0.282 82 Y C 0.245 176.225 175.900 0.133 0.000 1.013 82 Y CA -0.724 57.478 58.100 0.170 0.000 1.159 82 Y CB 0.048 38.578 38.460 0.118 0.000 1.393 82 Y HN -0.386 nan 8.280 nan 0.000 0.580 83 K N 3.415 123.587 120.400 -0.379 0.000 2.234 83 K HA 0.324 4.644 4.320 0.000 0.000 0.282 83 K C -2.717 173.756 176.600 -0.212 0.000 1.039 83 K CA -2.053 53.917 56.287 -0.529 0.000 0.928 83 K CB 0.892 32.699 32.500 -1.155 0.000 1.039 83 K HN -0.101 nan 8.250 nan 0.000 0.470 84 P HA -0.090 nan 4.420 nan 0.000 0.254 84 P C -1.302 175.984 177.300 -0.022 0.000 1.467 84 P CA 0.567 63.638 63.100 -0.049 0.000 1.281 84 P CB -0.143 31.534 31.700 -0.037 0.000 1.754 85 K N 0.826 121.233 120.400 0.011 0.000 2.842 85 K HA 0.488 4.808 4.320 0.000 0.000 0.293 85 K C -1.477 175.179 176.600 0.092 0.000 1.068 85 K CA -1.086 55.271 56.287 0.116 0.000 0.827 85 K CB 0.514 33.136 32.500 0.203 0.000 1.524 85 K HN -0.029 nan 8.250 nan 0.000 0.368 86 L N -0.254 121.090 121.223 0.200 0.000 2.286 86 L HA 0.516 4.856 4.340 0.000 0.000 0.265 86 L C 0.394 177.158 176.870 -0.178 0.000 1.012 86 L CA -0.819 53.965 54.840 -0.093 0.000 0.818 86 L CB 1.617 43.435 42.059 -0.402 0.000 1.337 86 L HN 0.816 nan 8.230 nan 0.000 0.438 87 Q N -1.359 118.297 119.800 -0.240 0.000 2.519 87 Q HA 0.180 4.520 4.340 0.000 0.000 0.248 87 Q C -0.639 175.366 176.000 0.009 0.000 0.804 87 Q CA -0.063 55.676 55.803 -0.108 0.000 0.979 87 Q CB 1.390 30.116 28.738 -0.020 0.000 1.282 87 Q HN 0.629 nan 8.270 nan 0.000 0.558 88 H N -0.199 118.782 119.070 -0.148 0.000 3.046 88 H HA 0.559 5.115 4.556 0.000 0.000 0.361 88 H C -1.926 173.373 175.328 -0.050 0.000 1.235 88 H CA -1.271 54.782 56.048 0.008 0.000 1.146 88 H CB 1.341 31.123 29.762 0.034 0.000 1.859 88 H HN 0.112 nan 8.280 nan 0.000 0.548 89 I N 0.132 120.285 120.570 -0.695 0.000 2.752 89 I HA 0.503 4.673 4.170 0.000 0.000 0.295 89 I C -1.347 174.270 176.117 -0.833 0.000 1.219 89 I CA -0.726 60.193 61.300 -0.634 0.000 1.030 89 I CB 2.341 40.146 38.000 -0.326 0.000 1.259 89 I HN 0.424 nan 8.210 nan 0.000 0.423 90 D N 4.606 124.673 120.400 -0.556 0.000 2.168 90 D HA 0.629 5.269 4.640 0.000 0.000 0.246 90 D C -1.189 174.924 176.300 -0.311 0.000 1.050 90 D CA 0.293 54.090 54.000 -0.339 0.000 0.857 90 D CB 1.339 42.111 40.800 -0.045 0.000 1.169 90 D HN 0.442 nan 8.370 nan 0.000 0.453 91 F N 0.720 120.530 119.950 -0.232 0.000 2.546 91 F HA 0.526 5.053 4.527 0.000 0.000 0.320 91 F C -0.266 175.257 175.800 -0.462 0.000 1.076 91 F CA -1.287 56.553 58.000 -0.266 0.000 0.928 91 F CB 1.842 40.747 39.000 -0.158 0.000 1.189 91 F HN -0.054 nan 8.300 nan 0.000 0.465 92 V N 3.451 123.283 119.914 -0.135 0.000 2.326 92 V HA 0.307 4.427 4.120 0.000 0.000 0.281 92 V C 0.128 176.145 176.094 -0.129 0.000 1.015 92 V CA -0.889 61.274 62.300 -0.228 0.000 0.823 92 V CB 1.189 32.921 31.823 -0.152 0.000 1.009 92 V HN 0.677 nan 8.190 nan 0.000 0.436 93 R N 2.906 123.345 120.500 -0.100 0.000 2.478 93 R HA 0.279 4.619 4.340 0.000 0.000 0.281 93 R C 0.245 176.511 176.300 -0.056 0.000 0.939 93 R CA 1.149 57.213 56.100 -0.060 0.000 1.120 93 R CB 0.185 30.474 30.300 -0.018 0.000 0.885 93 R HN 0.955 nan 8.270 nan 0.000 0.415 94 A N 0.000 122.781 122.820 -0.066 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 94 A CB 0.000 18.962 19.000 -0.064 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486