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 2xqe_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.719 177.584 0.225 0.000 1.274 2 A CA 0.000 52.091 52.037 0.091 0.000 0.836 2 A CB 0.000 19.053 19.000 0.088 0.000 0.831 3 H N 1.158 120.228 119.070 0.000 0.000 2.745 3 H HA 0.171 4.727 4.556 0.000 0.000 0.235 3 H C 0.264 175.592 175.328 0.000 0.000 1.815 3 H CA -0.308 55.740 56.048 0.000 0.000 1.321 3 H CB 0.374 30.137 29.762 0.000 0.000 1.716 3 H HN 0.414 nan 8.280 nan 0.000 0.546 4 K N 3.616 124.080 120.400 0.106 0.000 2.351 4 K HA 0.002 4.322 4.320 0.000 0.000 0.287 4 K C -0.133 176.496 176.600 0.049 0.000 1.068 4 K CA -0.562 55.760 56.287 0.059 0.000 0.998 4 K CB 0.250 32.772 32.500 0.037 0.000 0.968 4 K HN 0.237 nan 8.250 nan 0.000 0.464 5 K N 2.577 123.007 120.400 0.049 0.000 2.355 5 K HA 0.072 4.392 4.320 0.000 0.000 0.270 5 K C 0.421 177.033 176.600 0.019 0.000 1.003 5 K CA -0.103 56.205 56.287 0.034 0.000 0.957 5 K CB 0.992 33.514 32.500 0.037 0.000 0.939 5 K HN 0.852 nan 8.250 nan 0.000 0.482 6 G N 2.205 111.011 108.800 0.011 0.000 2.305 6 G HA2 0.185 4.145 3.960 0.000 0.000 0.243 6 G HA3 0.185 4.145 3.960 0.000 0.000 0.243 6 G C -0.408 174.496 174.900 0.008 0.000 1.288 6 G CA -0.291 44.813 45.100 0.007 0.000 0.901 6 G HN 0.414 nan 8.290 nan 0.000 0.516 7 L N 2.861 124.088 121.223 0.006 0.000 2.343 7 L HA 0.427 4.767 4.340 0.000 0.000 0.278 7 L C 1.351 178.223 176.870 0.004 0.000 0.996 7 L CA -0.676 54.167 54.840 0.006 0.000 0.831 7 L CB 1.772 43.835 42.059 0.007 0.000 1.232 7 L HN 0.748 nan 8.230 nan 0.000 0.413 8 G N 1.988 110.790 108.800 0.004 0.000 2.572 8 G HA2 0.299 4.259 3.960 0.000 0.000 0.144 8 G HA3 0.299 4.259 3.960 0.000 0.000 0.144 8 G C 0.177 175.079 174.900 0.003 0.000 1.747 8 G CA 0.752 45.853 45.100 0.003 0.000 1.007 8 G HN 0.662 nan 8.290 nan 0.000 0.452 9 S N -4.094 111.608 115.700 0.003 0.000 2.724 9 S HA 0.617 5.087 4.470 0.000 0.000 0.278 9 S C -0.963 173.639 174.600 0.002 0.000 1.190 9 S CA -0.320 57.881 58.200 0.003 0.000 0.860 9 S CB 1.372 64.574 63.200 0.002 0.000 1.206 9 S HN 0.677 nan 8.310 nan 0.000 0.507 10 T N 0.987 115.543 114.554 0.002 0.000 2.912 10 T HA 0.622 4.972 4.350 0.000 0.000 0.288 10 T C -0.240 174.462 174.700 0.002 0.000 1.030 10 T CA -0.770 61.331 62.100 0.002 0.000 1.020 10 T CB 1.482 70.351 68.868 0.003 0.000 1.056 10 T HN 0.594 nan 8.240 nan 0.000 0.480 11 R N 1.564 122.066 120.500 0.002 0.000 2.748 11 R HA 0.278 4.618 4.340 0.000 0.000 0.395 11 R C -0.258 176.043 176.300 0.002 0.000 1.128 11 R CA -0.164 55.937 56.100 0.002 0.000 1.042 11 R CB -0.014 30.287 30.300 0.002 0.000 1.392 11 R HN 0.439 nan 8.270 nan 0.000 0.582 12 N N -1.204 117.497 118.700 0.002 0.000 2.167 12 N HA 0.040 4.780 4.740 0.000 0.000 0.234 12 N C 0.947 176.459 175.510 0.003 0.000 1.312 12 N CA -0.104 52.947 53.050 0.003 0.000 0.861 12 N CB 1.293 39.782 38.487 0.002 0.000 1.217 12 N HN 0.196 nan 8.380 nan 0.000 0.504 13 G N 0.314 109.115 108.800 0.003 0.000 3.028 13 G HA2 -0.093 3.867 3.960 0.000 0.000 0.205 13 G HA3 -0.093 3.867 3.960 0.000 0.000 0.205 13 G C 0.433 175.335 174.900 0.003 0.000 1.182 13 G CA 0.135 45.237 45.100 0.003 0.000 0.860 13 G HN 0.144 nan 8.290 nan 0.000 0.507 14 R N -0.640 119.862 120.500 0.003 0.000 2.720 14 R HA 0.649 4.989 4.340 0.000 0.000 0.272 14 R C -1.341 174.961 176.300 0.004 0.000 0.991 14 R CA -0.687 55.416 56.100 0.004 0.000 1.010 14 R CB 1.407 31.709 30.300 0.004 0.000 1.141 14 R HN 0.100 nan 8.270 nan 0.000 0.494 15 D N -0.874 119.529 120.400 0.005 0.000 2.728 15 D HA 0.133 4.773 4.640 0.000 0.000 0.249 15 D C -1.351 174.952 176.300 0.006 0.000 1.225 15 D CA -0.250 53.754 54.000 0.005 0.000 0.748 15 D CB 2.068 42.871 40.800 0.006 0.000 1.326 15 D HN 0.277 nan 8.370 nan 0.000 0.426 16 S N 0.155 115.859 115.700 0.007 0.000 2.669 16 S HA 0.329 4.799 4.470 0.000 0.000 0.270 16 S C -0.398 174.207 174.600 0.009 0.000 1.225 16 S CA -0.336 57.869 58.200 0.008 0.000 0.991 16 S CB 1.047 64.253 63.200 0.010 0.000 0.987 16 S HN 0.398 nan 8.310 nan 0.000 0.552 17 Q N 2.252 122.058 119.800 0.010 0.000 2.423 17 Q HA 0.497 4.837 4.340 0.000 0.000 0.235 17 Q C -0.240 175.767 176.000 0.012 0.000 1.100 17 Q CA -0.242 55.567 55.803 0.010 0.000 0.908 17 Q CB -0.011 28.733 28.738 0.010 0.000 1.312 17 Q HN 0.681 nan 8.270 nan 0.000 0.497 18 A N 4.974 127.801 122.820 0.013 0.000 2.567 18 A HA -0.069 4.251 4.320 0.000 0.000 0.263 18 A C -0.444 177.150 177.584 0.017 0.000 1.030 18 A CA 0.556 52.602 52.037 0.015 0.000 0.833 18 A CB -0.217 18.792 19.000 0.014 0.000 0.924 18 A HN 0.724 nan 8.150 nan 0.000 0.518 19 K N 2.851 123.263 120.400 0.020 0.000 2.263 19 K HA 0.317 4.637 4.320 0.000 0.000 0.272 19 K C -0.516 176.100 176.600 0.027 0.000 1.033 19 K CA -0.571 55.730 56.287 0.023 0.000 0.884 19 K CB 1.300 33.815 32.500 0.025 0.000 1.107 19 K HN 0.630 nan 8.250 nan 0.000 0.460 20 R N 3.010 123.527 120.500 0.027 0.000 2.474 20 R HA 0.098 4.438 4.340 0.000 0.000 0.339 20 R C -0.109 176.214 176.300 0.037 0.000 1.033 20 R CA 0.323 56.442 56.100 0.031 0.000 0.997 20 R CB -0.436 29.882 30.300 0.029 0.000 0.963 20 R HN 0.397 nan 8.270 nan 0.000 0.438 21 L N 0.998 122.246 121.223 0.041 0.000 2.347 21 L HA 0.812 5.152 4.340 0.000 0.000 0.268 21 L C 0.995 177.898 176.870 0.055 0.000 1.019 21 L CA -0.620 54.250 54.840 0.050 0.000 0.806 21 L CB 1.588 43.679 42.059 0.053 0.000 1.339 21 L HN 0.786 nan 8.230 nan 0.000 0.463 22 G N -0.542 108.300 108.800 0.070 0.000 2.318 22 G HA2 -0.026 3.934 3.960 0.000 0.000 0.367 22 G HA3 -0.026 3.934 3.960 0.000 0.000 0.367 22 G C -1.597 173.328 174.900 0.042 0.000 1.260 22 G CA -0.827 44.318 45.100 0.075 0.000 1.055 22 G HN 0.370 nan 8.290 nan 0.000 0.484 23 V N 1.517 121.414 119.914 -0.029 0.000 2.481 23 V HA 0.546 4.666 4.120 0.000 0.000 0.286 23 V C 0.452 176.405 176.094 -0.234 0.000 1.042 23 V CA -0.275 61.908 62.300 -0.195 0.000 0.928 23 V CB 1.696 33.265 31.823 -0.423 0.000 0.986 23 V HN 0.663 nan 8.190 nan 0.000 0.462 24 K N 4.052 124.336 120.400 -0.194 0.000 2.373 24 K HA 0.390 4.710 4.320 0.000 0.000 0.202 24 K C 0.009 176.542 176.600 -0.111 0.000 1.025 24 K CA -0.104 56.118 56.287 -0.108 0.000 1.115 24 K CB 0.353 32.837 32.500 -0.027 0.000 0.858 24 K HN 0.408 nan 8.250 nan 0.000 0.525 25 R N 0.177 120.510 120.500 -0.278 0.000 2.633 25 R HA 0.237 4.577 4.340 0.000 0.000 0.256 25 R C -1.445 174.762 176.300 -0.155 0.000 1.131 25 R CA -0.612 55.432 56.100 -0.094 0.000 0.994 25 R CB 0.397 30.693 30.300 -0.008 0.000 1.261 25 R HN -0.087 nan 8.270 nan 0.000 0.446 26 Y N 0.581 120.980 120.300 0.165 0.000 2.528 26 Y HA 0.354 4.904 4.550 0.000 0.000 0.335 26 Y C 0.692 176.768 175.900 0.293 0.000 1.093 26 Y CA -1.471 56.800 58.100 0.284 0.000 1.134 26 Y CB 0.784 39.266 38.460 0.036 0.000 1.253 26 Y HN 0.426 nan 8.280 nan 0.000 0.478 27 E N -0.181 120.366 120.200 0.578 0.000 2.481 27 E HA 0.341 4.691 4.350 0.000 0.000 0.263 27 E C 0.952 177.672 176.600 0.200 0.000 0.992 27 E CA 0.582 57.161 56.400 0.298 0.000 0.938 27 E CB -0.293 29.586 29.700 0.298 0.000 0.933 27 E HN 0.894 nan 8.360 nan 0.000 0.453 28 G N 1.425 110.301 108.800 0.126 0.000 2.140 28 G HA2 -0.232 3.728 3.960 0.000 0.000 0.211 28 G HA3 -0.232 3.728 3.960 0.000 0.000 0.211 28 G C -0.411 174.540 174.900 0.086 0.000 1.013 28 G CA 0.002 45.156 45.100 0.090 0.000 0.705 28 G HN 0.473 nan 8.290 nan 0.000 0.508 29 Q N -0.931 118.925 119.800 0.093 0.000 2.389 29 Q HA 0.629 4.969 4.340 0.000 0.000 0.277 29 Q C -0.221 175.814 176.000 0.057 0.000 1.082 29 Q CA -0.802 55.050 55.803 0.083 0.000 0.810 29 Q CB 3.260 32.069 28.738 0.118 0.000 1.374 29 Q HN 0.845 nan 8.270 nan 0.000 0.422 30 V N -0.119 119.822 119.914 0.045 0.000 2.439 30 V HA 0.803 4.923 4.120 0.000 0.000 0.282 30 V C -0.419 175.693 176.094 0.031 0.000 1.039 30 V CA -0.417 61.903 62.300 0.033 0.000 0.913 30 V CB 1.210 33.049 31.823 0.027 0.000 0.983 30 V HN 0.559 nan 8.190 nan 0.000 0.460 31 V N 3.342 123.271 119.914 0.025 0.000 2.656 31 V HA 0.697 4.817 4.120 0.000 0.000 0.307 31 V C 0.081 176.190 176.094 0.025 0.000 1.051 31 V CA -1.091 61.224 62.300 0.025 0.000 0.893 31 V CB 1.447 33.282 31.823 0.021 0.000 0.999 31 V HN 1.054 nan 8.190 nan 0.000 0.426 32 R N 2.308 122.823 120.500 0.026 0.000 2.652 32 R HA 0.720 5.060 4.340 0.000 0.000 0.271 32 R C 0.406 176.727 176.300 0.035 0.000 1.129 32 R CA -0.040 56.075 56.100 0.025 0.000 1.200 32 R CB 0.775 31.087 30.300 0.020 0.000 1.146 32 R HN 1.039 nan 8.270 nan 0.000 0.581 33 A N 0.327 123.168 122.820 0.035 0.000 2.450 33 A HA 0.426 4.746 4.320 0.000 0.000 0.255 33 A C 1.103 178.716 177.584 0.049 0.000 1.096 33 A CA 0.673 52.742 52.037 0.053 0.000 0.778 33 A CB -0.181 18.845 19.000 0.044 0.000 1.031 33 A HN 0.874 nan 8.150 nan 0.000 0.494 34 G N 2.181 111.034 108.800 0.088 0.000 2.232 34 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 34 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 34 G C 0.247 175.182 174.900 0.059 0.000 0.996 34 G CA 0.112 45.229 45.100 0.028 0.000 0.626 34 G HN 0.845 nan 8.290 nan 0.000 0.509 35 N N 1.658 120.405 118.700 0.077 0.000 2.411 35 N HA 0.394 5.134 4.740 0.000 0.000 0.265 35 N C 0.822 176.397 175.510 0.107 0.000 1.266 35 N CA 0.507 53.597 53.050 0.067 0.000 0.889 35 N CB 0.280 38.796 38.487 0.048 0.000 1.069 35 N HN 0.701 nan 8.380 nan 0.000 0.476 36 I N 0.960 121.584 120.570 0.091 0.000 2.325 36 I HA 0.173 4.343 4.170 0.000 0.000 0.291 36 I C 0.669 176.812 176.117 0.044 0.000 1.019 36 I CA -0.600 60.769 61.300 0.114 0.000 1.302 36 I CB 0.739 38.807 38.000 0.113 0.000 1.401 36 I HN 0.388 nan 8.210 nan 0.000 0.485 37 L N 6.071 127.299 121.223 0.009 0.000 2.102 37 L HA 0.212 4.552 4.340 0.000 0.000 0.202 37 L C 0.495 177.317 176.870 -0.079 0.000 1.076 37 L CA 0.666 55.470 54.840 -0.061 0.000 0.761 37 L CB -0.440 41.540 42.059 -0.132 0.000 0.921 37 L HN 0.476 nan 8.230 nan 0.000 0.444 38 V N 0.729 120.616 119.914 -0.046 0.000 2.577 38 V HA 0.434 4.554 4.120 0.000 0.000 0.303 38 V C -0.516 175.617 176.094 0.065 0.000 1.042 38 V CA -0.719 61.572 62.300 -0.014 0.000 0.872 38 V CB 2.121 33.928 31.823 -0.026 0.000 0.998 38 V HN 0.127 nan 8.190 nan 0.000 0.423 39 R N 4.421 124.963 120.500 0.071 0.000 2.215 39 R HA 0.605 4.945 4.340 0.000 0.000 0.336 39 R C -0.289 176.079 176.300 0.113 0.000 0.996 39 R CA -0.207 55.947 56.100 0.089 0.000 0.847 39 R CB 1.516 31.855 30.300 0.065 0.000 1.127 39 R HN 1.012 nan 8.270 nan 0.000 0.465 40 Q N 0.880 120.762 119.800 0.136 0.000 2.693 40 Q HA 0.583 4.923 4.340 0.000 0.000 0.306 40 Q C -0.362 175.715 176.000 0.128 0.000 0.969 40 Q CA -1.042 54.836 55.803 0.124 0.000 0.757 40 Q CB 1.420 30.247 28.738 0.148 0.000 1.494 40 Q HN 0.054 nan 8.270 nan 0.000 0.459 41 R N 0.226 120.762 120.500 0.061 0.000 1.634 41 R HA 0.432 4.772 4.340 0.000 0.000 0.119 41 R C 1.656 177.870 176.300 -0.143 0.000 1.930 41 R CA 0.840 56.979 56.100 0.065 0.000 1.862 41 R CB -1.350 28.963 30.300 0.022 0.000 1.272 41 R HN 0.836 nan 8.270 nan 0.000 0.535 42 G N -0.693 107.940 108.800 -0.278 0.000 3.017 42 G HA2 -0.317 3.643 3.960 0.000 0.000 0.232 42 G HA3 -0.317 3.643 3.960 0.000 0.000 0.232 42 G C 0.190 174.427 174.900 -1.105 0.000 1.165 42 G CA 2.072 46.815 45.100 -0.595 0.000 0.761 42 G HN 0.513 nan 8.290 nan 0.000 0.876 43 T N -1.529 112.665 114.554 -0.600 0.000 4.275 43 T HA 0.201 4.551 4.350 0.000 0.000 0.157 43 T C 1.012 175.521 174.700 -0.318 0.000 0.575 43 T CA -0.076 61.754 62.100 -0.450 0.000 1.028 43 T CB -0.627 67.954 68.868 -0.478 0.000 1.168 43 T HN 0.358 nan 8.240 nan 0.000 0.515 44 R N 0.535 120.840 120.500 -0.325 0.000 2.189 44 R HA 0.176 4.516 4.340 0.000 0.000 0.223 44 R C -0.346 175.480 176.300 -0.790 0.000 1.092 44 R CA 1.079 56.846 56.100 -0.556 0.000 0.989 44 R CB 0.148 30.059 30.300 -0.649 0.000 0.876 44 R HN 0.421 nan 8.270 nan 0.000 0.457 45 F N 0.141 120.027 119.950 -0.106 0.000 2.557 45 F HA 0.365 4.892 4.527 0.000 0.000 0.316 45 F C -0.199 175.469 175.800 -0.220 0.000 1.141 45 F CA -1.209 56.721 58.000 -0.117 0.000 0.922 45 F CB 1.635 40.615 39.000 -0.032 0.000 1.194 45 F HN -0.406 nan 8.300 nan 0.000 0.443 46 K N 3.008 123.263 120.400 -0.242 0.000 2.118 46 K HA 0.441 4.761 4.320 0.000 0.000 0.264 46 K C -2.585 173.796 176.600 -0.366 0.000 1.000 46 K CA -1.742 54.286 56.287 -0.432 0.000 0.929 46 K CB 0.833 32.801 32.500 -0.885 0.000 1.021 46 K HN 0.185 nan 8.250 nan 0.000 0.463 47 P HA -0.072 nan 4.420 nan 0.000 0.267 47 P C -0.260 176.989 177.300 -0.086 0.000 1.201 47 P CA 0.160 63.159 63.100 -0.169 0.000 0.775 47 P CB 0.565 32.187 31.700 -0.130 0.000 0.854 48 G N 0.912 109.658 108.800 -0.090 0.000 3.209 48 G HA2 0.405 4.365 3.960 0.000 0.000 0.236 48 G HA3 0.405 4.365 3.960 0.000 0.000 0.236 48 G C -1.059 173.967 174.900 0.211 0.000 1.329 48 G CA -0.849 44.265 45.100 0.023 0.000 1.015 48 G HN 0.277 nan 8.290 nan 0.000 0.571 49 K N 0.946 121.625 120.400 0.464 0.000 2.402 49 K HA 0.161 4.481 4.320 0.000 0.000 0.285 49 K C -0.392 176.252 176.600 0.074 0.000 1.054 49 K CA 0.318 56.702 56.287 0.162 0.000 1.001 49 K CB 0.199 32.726 32.500 0.045 0.000 0.946 49 K HN 0.486 nan 8.250 nan 0.000 0.473 50 N N 0.114 118.830 118.700 0.027 0.000 2.780 50 N HA -0.160 4.580 4.740 0.000 0.000 0.248 50 N C -1.641 173.839 175.510 -0.050 0.000 1.102 50 N CA 0.527 53.576 53.050 -0.003 0.000 0.697 50 N CB -1.033 37.458 38.487 0.007 0.000 1.028 50 N HN 0.172 nan 8.380 nan 0.000 0.554 51 V N -0.214 119.638 119.914 -0.103 0.000 2.443 51 V HA 0.802 4.922 4.120 0.000 0.000 0.293 51 V C 0.959 176.817 176.094 -0.393 0.000 1.021 51 V CA -0.395 61.761 62.300 -0.240 0.000 0.848 51 V CB 1.824 33.518 31.823 -0.214 0.000 0.998 51 V HN 0.310 nan 8.190 nan 0.000 0.424 52 G N 3.719 112.006 108.800 -0.854 0.000 2.462 52 G HA2 0.720 4.680 3.960 0.000 0.000 0.319 52 G HA3 0.720 4.680 3.960 0.000 0.000 0.319 52 G C -0.801 173.388 174.900 -1.185 0.000 1.171 52 G CA -0.618 43.782 45.100 -1.165 0.000 0.920 52 G HN 0.648 nan 8.290 nan 0.000 0.499 53 M N 1.773 121.115 119.600 -0.431 0.000 2.183 53 M HA 0.499 4.979 4.480 0.000 0.000 0.277 53 M C 0.169 176.558 176.300 0.148 0.000 0.995 53 M CA -0.525 54.735 55.300 -0.066 0.000 0.969 53 M CB 1.422 34.004 32.600 -0.031 0.000 1.659 53 M HN 0.709 nan 8.290 nan 0.000 0.462 54 G N 2.947 111.896 108.800 0.248 0.000 2.563 54 G HA2 0.338 4.298 3.960 0.000 0.000 0.283 54 G HA3 0.338 4.298 3.960 0.000 0.000 0.283 54 G C 0.379 175.237 174.900 -0.070 0.000 1.309 54 G CA -0.615 44.559 45.100 0.122 0.000 1.022 54 G HN 0.951 nan 8.290 nan 0.000 0.501 55 R N -0.297 120.141 120.500 -0.102 0.000 2.159 55 R HA -0.225 4.115 4.340 0.000 0.000 0.249 55 R C 1.814 177.899 176.300 -0.359 0.000 1.136 55 R CA 2.257 58.236 56.100 -0.200 0.000 0.951 55 R CB -0.352 29.875 30.300 -0.122 0.000 0.876 55 R HN 0.754 nan 8.270 nan 0.000 0.440 56 D N -1.101 119.174 120.400 -0.208 0.000 2.325 56 D HA -0.052 4.588 4.640 0.000 0.000 0.234 56 D C -0.545 175.757 176.300 0.003 0.000 1.122 56 D CA -0.178 53.737 54.000 -0.141 0.000 0.850 56 D CB -0.171 40.625 40.800 -0.006 0.000 0.921 56 D HN 0.201 nan 8.370 nan 0.000 0.513 57 F N -0.697 119.276 119.950 0.038 0.000 2.975 57 F HA -0.205 4.322 4.527 0.000 0.000 0.319 57 F C -0.272 175.557 175.800 0.049 0.000 0.976 57 F CA 0.412 58.430 58.000 0.031 0.000 1.072 57 F CB -2.654 36.355 39.000 0.015 0.000 1.165 57 F HN -0.049 nan 8.300 nan 0.000 0.758 58 T N 2.028 116.695 114.554 0.188 0.000 2.824 58 T HA 0.725 5.075 4.350 0.000 0.000 0.280 58 T C 0.253 175.042 174.700 0.149 0.000 0.995 58 T CA -0.665 61.538 62.100 0.172 0.000 1.009 58 T CB 1.785 70.756 68.868 0.172 0.000 0.955 58 T HN 0.171 nan 8.240 nan 0.000 0.452 59 L N 4.948 126.219 121.223 0.080 0.000 2.265 59 L HA 0.597 4.937 4.340 0.000 0.000 0.289 59 L C -0.563 176.296 176.870 -0.018 0.000 1.033 59 L CA -0.857 53.945 54.840 -0.064 0.000 0.814 59 L CB 0.219 42.222 42.059 -0.093 0.000 1.203 59 L HN 0.654 nan 8.230 nan 0.000 0.423 60 F N 1.661 121.595 119.950 -0.028 0.000 2.618 60 F HA 0.918 5.445 4.527 0.000 0.000 0.332 60 F C -0.223 175.556 175.800 -0.035 0.000 1.061 60 F CA -1.333 56.648 58.000 -0.031 0.000 0.974 60 F CB 1.298 40.287 39.000 -0.019 0.000 1.310 60 F HN 0.321 nan 8.300 nan 0.000 0.491 61 A N 1.911 124.850 122.820 0.198 0.000 2.276 61 A HA 0.612 4.932 4.320 0.000 0.000 0.316 61 A C 0.170 177.882 177.584 0.213 0.000 1.229 61 A CA -0.855 51.238 52.037 0.095 0.000 0.851 61 A CB 0.270 19.298 19.000 0.048 0.000 1.165 61 A HN 0.976 nan 8.150 nan 0.000 0.513 62 L N 1.832 123.145 121.223 0.150 0.000 2.592 62 L HA 0.370 4.710 4.340 0.000 0.000 0.227 62 L C -0.159 176.765 176.870 0.090 0.000 1.127 62 L CA -0.114 54.831 54.840 0.175 0.000 0.884 62 L CB -0.954 41.209 42.059 0.174 0.000 1.065 62 L HN 0.460 nan 8.230 nan 0.000 0.457 63 V N -3.978 115.972 119.914 0.061 0.000 2.852 63 V HA 0.374 4.494 4.120 0.000 0.000 0.300 63 V C -0.861 175.250 176.094 0.028 0.000 1.205 63 V CA -1.165 61.157 62.300 0.038 0.000 0.940 63 V CB 1.361 33.200 31.823 0.027 0.000 1.047 63 V HN 0.071 nan 8.190 nan 0.000 0.429 64 D N 2.285 122.700 120.400 0.024 0.000 2.515 64 D HA 0.412 5.052 4.640 0.000 0.000 0.230 64 D C 0.625 176.934 176.300 0.014 0.000 1.181 64 D CA 2.109 56.121 54.000 0.019 0.000 0.875 64 D CB 1.043 41.853 40.800 0.017 0.000 1.213 64 D HN 1.522 nan 8.370 nan 0.000 0.478 65 G N -0.820 107.987 108.800 0.013 0.000 2.359 65 G HA2 0.212 4.172 3.960 0.000 0.000 0.293 65 G HA3 0.212 4.172 3.960 0.000 0.000 0.293 65 G C -1.334 173.572 174.900 0.010 0.000 1.300 65 G CA -0.804 44.301 45.100 0.009 0.000 0.888 65 G HN 0.412 nan 8.290 nan 0.000 0.541 66 V N 0.007 119.927 119.914 0.010 0.000 2.617 66 V HA 0.620 4.740 4.120 0.000 0.000 0.298 66 V C 0.865 176.961 176.094 0.003 0.000 1.048 66 V CA -0.599 61.710 62.300 0.016 0.000 0.964 66 V CB 1.395 33.231 31.823 0.023 0.000 1.004 66 V HN 0.758 nan 8.190 nan 0.000 0.466 67 V N 3.315 123.231 119.914 0.004 0.000 3.134 67 V HA 0.639 4.759 4.120 0.000 0.000 0.313 67 V C -0.180 175.898 176.094 -0.027 0.000 1.069 67 V CA -0.500 61.768 62.300 -0.053 0.000 1.048 67 V CB 1.491 33.262 31.823 -0.087 0.000 1.119 67 V HN 1.130 nan 8.190 nan 0.000 0.461 68 E N 0.615 120.732 120.200 -0.138 0.000 2.481 68 E HA 0.409 4.759 4.350 0.000 0.000 0.301 68 E C -2.034 174.481 176.600 -0.142 0.000 0.948 68 E CA -0.686 55.705 56.400 -0.015 0.000 0.804 68 E CB 0.846 30.583 29.700 0.061 0.000 1.265 68 E HN 0.280 nan 8.360 nan 0.000 0.406 69 F N 1.854 121.838 119.950 0.057 0.000 2.404 69 F HA 0.365 4.892 4.527 0.000 0.000 0.345 69 F C 0.488 176.357 175.800 0.114 0.000 1.110 69 F CA -0.387 57.646 58.000 0.055 0.000 1.130 69 F CB 1.787 40.803 39.000 0.025 0.000 1.129 69 F HN 0.489 nan 8.300 nan 0.000 0.500 70 Q N 3.756 123.719 119.800 0.272 0.000 2.309 70 Q HA 0.193 4.533 4.340 0.000 0.000 0.270 70 Q C -1.547 174.589 176.000 0.227 0.000 1.023 70 Q CA -0.707 55.233 55.803 0.228 0.000 0.758 70 Q CB 1.830 30.706 28.738 0.231 0.000 1.247 70 Q HN 0.731 nan 8.270 nan 0.000 0.455 71 D N 2.889 123.401 120.400 0.186 0.000 2.283 71 D HA 0.248 4.888 4.640 0.000 0.000 0.248 71 D C -0.318 176.053 176.300 0.119 0.000 1.072 71 D CA -0.126 53.976 54.000 0.170 0.000 0.929 71 D CB 0.987 41.867 40.800 0.133 0.000 1.182 71 D HN 0.647 nan 8.370 nan 0.000 0.433 72 R N 1.777 122.349 120.500 0.120 0.000 2.637 72 R HA 0.270 4.610 4.340 0.000 0.000 0.446 72 R C 1.048 177.388 176.300 0.066 0.000 1.024 72 R CA -0.100 56.047 56.100 0.077 0.000 1.080 72 R CB 0.661 31.008 30.300 0.077 0.000 1.421 72 R HN 0.738 nan 8.270 nan 0.000 0.593 73 G N 2.190 111.024 108.800 0.057 0.000 2.651 73 G HA2 -0.373 3.587 3.960 0.000 0.000 0.315 73 G HA3 -0.373 3.587 3.960 0.000 0.000 0.315 73 G C 0.065 174.987 174.900 0.038 0.000 1.258 73 G CA -0.016 45.108 45.100 0.039 0.000 1.002 73 G HN 0.296 nan 8.290 nan 0.000 0.551 74 R N 1.049 121.567 120.500 0.029 0.000 4.164 74 R HA 0.483 4.823 4.340 0.000 0.000 0.195 74 R C 0.683 177.007 176.300 0.041 0.000 1.712 74 R CA 0.331 56.446 56.100 0.025 0.000 1.457 74 R CB -0.878 29.431 30.300 0.015 0.000 1.387 74 R HN 0.558 nan 8.270 nan 0.000 0.785 75 L N -1.603 119.660 121.223 0.067 0.000 4.639 75 L HA 0.147 4.487 4.340 0.000 0.000 0.462 75 L C 0.037 177.021 176.870 0.189 0.000 1.019 75 L CA 0.346 55.254 54.840 0.113 0.000 1.733 75 L CB 0.481 42.608 42.059 0.112 0.000 1.673 75 L HN 0.680 nan 8.230 nan 0.000 0.613 76 G N 1.712 110.585 108.800 0.123 0.000 2.731 76 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 76 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 76 G C -0.549 174.488 174.900 0.229 0.000 1.395 76 G CA -0.494 44.665 45.100 0.098 0.000 0.870 76 G HN 0.278 nan 8.290 nan 0.000 0.591 77 R N 0.427 121.014 120.500 0.144 0.000 2.442 77 R HA 0.473 4.813 4.340 0.000 0.000 0.291 77 R C -0.222 176.276 176.300 0.331 0.000 1.069 77 R CA 0.004 56.271 56.100 0.279 0.000 1.022 77 R CB 0.447 30.903 30.300 0.260 0.000 0.976 77 R HN 0.489 nan 8.270 nan 0.000 0.443 78 Y N 0.490 120.846 120.300 0.094 0.000 2.654 78 Y HA 0.569 5.119 4.550 0.000 0.000 0.327 78 Y C 0.035 175.808 175.900 -0.211 0.000 1.122 78 Y CA -1.107 56.939 58.100 -0.090 0.000 1.227 78 Y CB 1.525 39.812 38.460 -0.288 0.000 1.370 78 Y HN 0.133 nan 8.280 nan 0.000 0.528 79 V N 1.773 121.490 119.914 -0.327 0.000 2.610 79 V HA 0.300 4.420 4.120 0.000 0.000 0.298 79 V C -0.924 174.835 176.094 -0.558 0.000 1.067 79 V CA -0.886 61.062 62.300 -0.587 0.000 0.894 79 V CB 1.338 32.763 31.823 -0.663 0.000 1.015 79 V HN 0.743 nan 8.190 nan 0.000 0.432 80 H N 2.717 121.643 119.070 -0.240 0.000 2.651 80 H HA 0.754 5.310 4.556 0.000 0.000 0.353 80 H C -1.030 174.195 175.328 -0.173 0.000 1.178 80 H CA -0.718 55.240 56.048 -0.149 0.000 1.224 80 H CB 2.748 32.457 29.762 -0.088 0.000 1.702 80 H HN 0.370 nan 8.280 nan 0.000 0.550 81 V N 2.230 122.160 119.914 0.028 0.000 2.380 81 V HA 0.208 4.328 4.120 0.000 0.000 0.286 81 V C 0.289 176.384 176.094 0.000 0.000 1.015 81 V CA -0.692 61.598 62.300 -0.017 0.000 0.834 81 V CB 1.562 33.365 31.823 -0.032 0.000 1.009 81 V HN 0.562 nan 8.190 nan 0.000 0.428 82 R N 5.734 126.231 120.500 -0.004 0.000 2.308 82 R HA 0.436 4.776 4.340 0.000 0.000 0.305 82 R C -2.414 173.883 176.300 -0.004 0.000 1.053 82 R CA -1.430 54.664 56.100 -0.010 0.000 0.957 82 R CB 1.625 31.919 30.300 -0.011 0.000 1.022 82 R HN 0.389 nan 8.270 nan 0.000 0.461 83 P HA 0.000 nan 4.420 nan 0.000 0.296 83 P C -0.706 176.595 177.300 0.001 0.000 1.295 83 P CA -0.208 62.892 63.100 -0.001 0.000 0.754 83 P CB 0.385 32.084 31.700 -0.003 0.000 1.311 84 L N -3.705 117.519 121.223 0.002 0.000 3.168 84 L HA 0.692 5.032 4.340 0.000 0.000 0.277 84 L C 0.215 177.086 176.870 0.002 0.000 1.308 84 L CA -0.806 54.036 54.840 0.003 0.000 0.976 84 L CB -0.827 41.235 42.059 0.006 0.000 1.383 84 L HN 0.053 nan 8.230 nan 0.000 0.572 85 A N 0.000 122.820 122.820 -0.001 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 85 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486