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 2eij_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 S N -1.442 114.257 115.700 -0.001 0.000 2.638 2 S HA 0.901 5.371 4.470 0.000 0.000 0.274 2 S C -0.090 174.509 174.600 -0.001 0.000 1.157 2 S CA 0.135 58.334 58.200 -0.001 0.000 0.826 2 S CB 1.415 64.615 63.200 -0.001 0.000 1.139 2 S HN 2.132 nan 8.310 nan 0.000 0.474 3 G N -0.907 107.893 108.800 -0.001 0.000 2.341 3 G HA2 0.663 4.623 3.960 0.000 0.000 0.299 3 G HA3 0.663 4.623 3.960 0.000 0.000 0.299 3 G C -0.333 174.567 174.900 -0.001 0.000 1.274 3 G CA -0.022 45.078 45.100 -0.001 0.000 0.853 3 G HN 1.377 nan 8.290 nan 0.000 0.493 4 G N -2.582 106.217 108.800 -0.001 0.000 3.302 4 G HA2 0.665 4.625 3.960 0.000 0.000 0.170 4 G HA3 0.665 4.625 3.960 0.000 0.000 0.170 4 G C 0.966 175.865 174.900 -0.002 0.000 1.119 4 G CA 0.828 45.927 45.100 -0.001 0.000 0.826 4 G HN 2.396 nan 8.290 nan 0.000 0.646 5 G N -2.173 106.626 108.800 -0.002 0.000 2.176 5 G HA2 -0.096 3.864 3.960 0.000 0.000 0.232 5 G HA3 -0.096 3.864 3.960 0.000 0.000 0.232 5 G C -0.017 174.882 174.900 -0.002 0.000 0.986 5 G CA 0.331 45.430 45.100 -0.002 0.000 0.643 5 G HN 1.319 nan 8.290 nan 0.000 0.522 6 V N 3.500 123.412 119.914 -0.002 0.000 2.370 6 V HA 0.525 4.645 4.120 0.000 0.000 0.283 6 V C -0.834 175.259 176.094 -0.003 0.000 1.023 6 V CA -1.357 60.941 62.300 -0.003 0.000 0.857 6 V CB 1.437 33.258 31.823 -0.003 0.000 0.985 6 V HN 0.325 nan 8.190 nan 0.000 0.443 7 P HA 0.224 nan 4.420 nan 0.000 0.270 7 P C -0.168 177.129 177.300 -0.004 0.000 1.223 7 P CA -0.031 63.066 63.100 -0.004 0.000 0.785 7 P CB 0.586 32.284 31.700 -0.004 0.000 0.923 8 T N -2.650 111.902 114.554 -0.004 0.000 2.948 8 T HA 0.236 4.586 4.350 0.000 0.000 0.285 8 T C 0.807 175.504 174.700 -0.005 0.000 1.019 8 T CA -0.620 61.478 62.100 -0.004 0.000 1.013 8 T CB 1.065 69.931 68.868 -0.003 0.000 1.117 8 T HN 0.170 nan 8.240 nan 0.000 0.533 9 D N 0.128 120.525 120.400 -0.006 0.000 2.117 9 D HA -0.089 4.551 4.640 0.000 0.000 0.197 9 D C 1.864 178.160 176.300 -0.007 0.000 0.987 9 D CA 1.366 55.361 54.000 -0.008 0.000 0.829 9 D CB -0.240 40.555 40.800 -0.008 0.000 0.961 9 D HN 0.827 nan 8.370 nan 0.000 0.460 10 E N 1.289 121.486 120.200 -0.005 0.000 2.118 10 E HA -0.199 4.151 4.350 0.000 0.000 0.195 10 E C 1.606 178.204 176.600 -0.004 0.000 0.992 10 E CA 1.411 57.809 56.400 -0.004 0.000 0.804 10 E CB -0.046 29.652 29.700 -0.003 0.000 0.741 10 E HN 0.380 nan 8.360 nan 0.000 0.458 11 E N -0.680 119.517 120.200 -0.004 0.000 2.190 11 E HA -0.055 4.295 4.350 0.000 0.000 0.191 11 E C 1.856 178.453 176.600 -0.005 0.000 0.978 11 E CA 0.807 57.204 56.400 -0.004 0.000 0.839 11 E CB 0.066 29.763 29.700 -0.004 0.000 0.787 11 E HN 0.276 nan 8.360 nan 0.000 0.473 12 Q N 0.076 119.872 119.800 -0.007 0.000 2.245 12 Q HA 0.243 4.583 4.340 0.000 0.000 0.236 12 Q C -0.051 175.943 176.000 -0.011 0.000 0.842 12 Q CA -0.148 55.650 55.803 -0.008 0.000 0.945 12 Q CB 0.841 29.574 28.738 -0.007 0.000 1.122 12 Q HN 0.104 nan 8.270 nan 0.000 0.506 13 A N 0.539 123.352 122.820 -0.012 0.000 2.498 13 A HA 0.339 4.660 4.320 0.000 0.000 0.239 13 A C 0.152 177.725 177.584 -0.017 0.000 1.068 13 A CA 0.635 52.662 52.037 -0.016 0.000 0.766 13 A CB 0.647 19.637 19.000 -0.017 0.000 1.003 13 A HN 0.238 nan 8.150 nan 0.000 0.497 14 T N 0.224 114.765 114.554 -0.023 0.000 2.716 14 T HA 0.654 5.004 4.350 0.000 0.000 0.286 14 T C 0.838 175.518 174.700 -0.033 0.000 1.052 14 T CA 1.102 63.188 62.100 -0.023 0.000 1.024 14 T CB 0.593 69.450 68.868 -0.018 0.000 1.349 14 T HN 2.550 nan 8.240 nan 0.000 0.525 15 G N 1.052 109.833 108.800 -0.032 0.000 2.602 15 G HA2 -0.267 3.693 3.960 0.000 0.000 0.306 15 G HA3 -0.267 3.693 3.960 0.000 0.000 0.306 15 G C 0.913 175.770 174.900 -0.073 0.000 1.301 15 G CA 0.697 45.771 45.100 -0.044 0.000 0.974 15 G HN 1.113 nan 8.290 nan 0.000 0.547 16 L N 0.862 122.016 121.223 -0.116 0.000 2.131 16 L HA 0.054 4.394 4.340 0.000 0.000 0.210 16 L C 2.658 179.414 176.870 -0.189 0.000 1.092 16 L CA 3.025 57.735 54.840 -0.216 0.000 0.759 16 L CB -0.677 41.207 42.059 -0.292 0.000 0.903 16 L HN 0.813 nan 8.230 nan 0.000 0.435 17 E N -0.523 119.605 120.200 -0.120 0.000 2.058 17 E HA -0.316 4.034 4.350 0.000 0.000 0.194 17 E C 2.422 178.985 176.600 -0.061 0.000 0.997 17 E CA 1.384 57.732 56.400 -0.085 0.000 0.801 17 E CB -0.163 29.502 29.700 -0.058 0.000 0.746 17 E HN 0.491 nan 8.360 nan 0.000 0.450 18 R N 0.429 120.899 120.500 -0.049 0.000 2.081 18 R HA -0.158 4.182 4.340 0.000 0.000 0.235 18 R C 2.197 178.486 176.300 -0.017 0.000 1.131 18 R CA 1.797 57.880 56.100 -0.028 0.000 0.960 18 R CB -0.030 30.257 30.300 -0.021 0.000 0.856 18 R HN 0.243 nan 8.270 nan 0.000 0.436 19 E N -0.352 119.833 120.200 -0.025 0.000 2.058 19 E HA -0.184 4.166 4.350 0.000 0.000 0.194 19 E C 1.995 178.630 176.600 0.058 0.000 0.997 19 E CA 1.662 58.077 56.400 0.025 0.000 0.801 19 E CB -0.009 29.720 29.700 0.047 0.000 0.746 19 E HN 0.170 nan 8.360 nan 0.000 0.450 20 V N 1.590 121.504 119.914 0.000 0.000 2.343 20 V HA -0.299 3.821 4.120 0.000 0.000 0.247 20 V C 2.377 178.494 176.094 0.037 0.000 1.051 20 V CA 1.867 64.196 62.300 0.048 0.000 1.036 20 V CB -0.412 31.398 31.823 -0.022 0.000 0.654 20 V HN 0.354 nan 8.190 nan 0.000 0.451 21 M N -0.645 118.960 119.600 0.008 0.000 2.086 21 M HA -0.165 4.315 4.480 0.000 0.000 0.261 21 M C 2.103 178.411 176.300 0.013 0.000 1.067 21 M CA 2.029 57.334 55.300 0.007 0.000 1.116 21 M CB -0.135 32.462 32.600 -0.004 0.000 1.348 21 M HN 0.260 nan 8.290 nan 0.000 0.407 22 L N -0.061 121.169 121.223 0.013 0.000 2.056 22 L HA -0.116 4.224 4.340 0.000 0.000 0.207 22 L C 2.782 179.660 176.870 0.015 0.000 1.078 22 L CA 1.053 55.898 54.840 0.010 0.000 0.749 22 L CB -1.092 40.969 42.059 0.003 0.000 0.901 22 L HN 0.396 nan 8.230 nan 0.000 0.433 23 A N 0.323 123.162 122.820 0.032 0.000 1.902 23 A HA -0.151 4.169 4.320 0.000 0.000 0.217 23 A C 2.553 180.154 177.584 0.028 0.000 1.181 23 A CA 1.670 53.726 52.037 0.033 0.000 0.623 23 A CB -0.662 18.378 19.000 0.067 0.000 0.818 23 A HN 0.386 nan 8.150 nan 0.000 0.443 24 A N -0.523 122.317 122.820 0.033 0.000 1.972 24 A HA -0.176 4.144 4.320 0.000 0.000 0.219 24 A C 2.226 179.820 177.584 0.016 0.000 1.169 24 A CA 1.717 53.770 52.037 0.026 0.000 0.635 24 A CB -0.465 18.550 19.000 0.025 0.000 0.810 24 A HN 0.542 nan 8.150 nan 0.000 0.446 25 R N -0.225 120.283 120.500 0.013 0.000 2.115 25 R HA -0.040 4.300 4.340 0.000 0.000 0.230 25 R C 1.462 177.766 176.300 0.007 0.000 1.111 25 R CA 1.437 57.541 56.100 0.008 0.000 0.976 25 R CB -0.122 30.182 30.300 0.006 0.000 0.870 25 R HN 0.444 nan 8.270 nan 0.000 0.445 26 K N -0.936 119.468 120.400 0.007 0.000 2.444 26 K HA 0.091 4.411 4.320 0.000 0.000 0.193 26 K C 0.541 177.146 176.600 0.008 0.000 1.024 26 K CA 0.567 56.858 56.287 0.006 0.000 1.077 26 K CB 0.714 33.215 32.500 0.001 0.000 0.833 26 K HN 0.424 nan 8.250 nan 0.000 0.517 27 G N 1.998 110.805 108.800 0.010 0.000 2.147 27 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 27 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 27 G C -0.280 174.627 174.900 0.012 0.000 1.005 27 G CA 0.154 45.261 45.100 0.011 0.000 0.713 27 G HN 0.368 nan 8.290 nan 0.000 0.515 28 Q N -0.690 119.118 119.800 0.012 0.000 2.215 28 Q HA 0.605 4.945 4.340 0.000 0.000 0.256 28 Q C -0.742 175.267 176.000 0.014 0.000 0.972 28 Q CA -0.700 55.109 55.803 0.009 0.000 0.889 28 Q CB 1.495 30.235 28.738 0.003 0.000 1.281 28 Q HN 0.118 nan 8.270 nan 0.000 0.456 29 D N 0.668 121.070 120.400 0.003 0.000 2.656 29 D HA 0.193 4.833 4.640 0.000 0.000 0.303 29 D C -1.807 174.469 176.300 -0.039 0.000 1.199 29 D CA -1.673 52.332 54.000 0.009 0.000 0.797 29 D CB 0.802 41.610 40.800 0.014 0.000 1.170 29 D HN 0.272 nan 8.370 nan 0.000 0.509 30 P HA -0.114 nan 4.420 nan 0.000 0.223 30 P C 0.436 177.400 177.300 -0.559 0.000 1.151 30 P CA 0.701 63.609 63.100 -0.320 0.000 0.787 30 P CB 0.100 31.572 31.700 -0.381 0.000 0.788 31 Y N 0.127 120.427 120.300 0.001 0.000 2.708 31 Y HA 0.240 4.790 4.550 0.000 0.000 0.287 31 Y C 0.648 176.547 175.900 -0.002 0.000 1.145 31 Y CA -0.589 57.510 58.100 -0.002 0.000 1.249 31 Y CB -0.793 37.665 38.460 -0.004 0.000 1.152 31 Y HN -0.086 nan 8.280 nan 0.000 0.532 32 N N 1.082 119.809 118.700 0.046 0.000 2.699 32 N HA -0.260 4.480 4.740 0.000 0.000 0.256 32 N C 0.742 176.283 175.510 0.051 0.000 0.993 32 N CA 0.855 53.926 53.050 0.035 0.000 0.759 32 N CB -1.005 37.493 38.487 0.018 0.000 0.906 32 N HN 0.549 nan 8.380 nan 0.000 0.541 33 I N -0.478 120.128 120.570 0.060 0.000 2.716 33 I HA -0.029 4.141 4.170 0.000 0.000 0.259 33 I C 1.095 177.231 176.117 0.032 0.000 1.172 33 I CA 0.847 62.176 61.300 0.049 0.000 1.478 33 I CB 0.168 38.201 38.000 0.055 0.000 1.104 33 I HN 0.151 nan 8.210 nan 0.000 0.439 34 L N 0.467 121.706 121.223 0.027 0.000 2.334 34 L HA 0.577 4.917 4.340 0.000 0.000 0.272 34 L C 0.143 177.023 176.870 0.016 0.000 1.020 34 L CA -0.856 53.996 54.840 0.020 0.000 0.812 34 L CB 1.420 43.490 42.059 0.018 0.000 1.264 34 L HN -0.077 nan 8.230 nan 0.000 0.439 35 A N 2.944 125.772 122.820 0.014 0.000 2.354 35 A HA 0.553 4.873 4.320 0.000 0.000 0.281 35 A C -1.993 175.598 177.584 0.012 0.000 1.174 35 A CA -1.087 50.957 52.037 0.011 0.000 0.828 35 A CB -0.564 18.442 19.000 0.009 0.000 1.099 35 A HN 0.512 nan 8.150 nan 0.000 0.516 36 P HA 0.228 nan 4.420 nan 0.000 0.271 36 P C -0.630 176.681 177.300 0.019 0.000 1.218 36 P CA -0.245 62.866 63.100 0.019 0.000 0.780 36 P CB 0.706 32.422 31.700 0.026 0.000 0.901 37 K N 1.157 121.566 120.400 0.015 0.000 2.205 37 K HA 0.522 4.842 4.320 0.000 0.000 0.279 37 K C -0.029 176.577 176.600 0.010 0.000 1.027 37 K CA -0.372 55.921 56.287 0.010 0.000 0.932 37 K CB 0.689 33.192 32.500 0.006 0.000 1.032 37 K HN 0.582 nan 8.250 nan 0.000 0.466 38 A N 2.379 125.201 122.820 0.005 0.000 2.371 38 A HA 0.298 4.618 4.320 0.000 0.000 0.257 38 A C 0.346 177.916 177.584 -0.023 0.000 1.089 38 A CA -0.172 51.860 52.037 -0.009 0.000 0.794 38 A CB 0.053 19.045 19.000 -0.012 0.000 1.029 38 A HN 0.884 nan 8.150 nan 0.000 0.488 39 T N -1.308 113.220 114.554 -0.043 0.000 2.891 39 T HA 0.352 4.702 4.350 0.000 0.000 0.294 39 T C 1.373 176.042 174.700 -0.052 0.000 1.065 39 T CA 0.283 62.357 62.100 -0.043 0.000 0.936 39 T CB 0.281 69.120 68.868 -0.049 0.000 1.415 39 T HN 1.214 nan 8.240 nan 0.000 0.572 40 S N -1.134 114.537 115.700 -0.048 0.000 2.515 40 S HA 0.233 4.703 4.470 0.000 0.000 0.231 40 S C 1.922 176.490 174.600 -0.054 0.000 0.987 40 S CA 0.438 58.612 58.200 -0.044 0.000 0.936 40 S CB -1.299 61.879 63.200 -0.038 0.000 0.766 40 S HN 2.094 nan 8.310 nan 0.000 0.528 41 G N 1.765 110.516 108.800 -0.082 0.000 2.179 41 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 41 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 41 G C 0.239 175.134 174.900 -0.008 0.000 1.010 41 G CA 0.673 45.717 45.100 -0.093 0.000 0.736 41 G HN 1.136 nan 8.290 nan 0.000 0.513 42 T N -3.274 111.226 114.554 -0.091 0.000 2.810 42 T HA 0.538 4.888 4.350 0.000 0.000 0.277 42 T C 1.439 175.804 174.700 -0.558 0.000 0.973 42 T CA 0.393 62.369 62.100 -0.206 0.000 0.949 42 T CB 1.544 70.327 68.868 -0.142 0.000 1.075 42 T HN 0.199 nan 8.240 nan 0.000 0.537 43 K N 0.043 119.974 120.400 -0.783 0.000 2.103 43 K HA -0.158 4.162 4.320 0.000 0.000 0.207 43 K C 1.872 178.291 176.600 -0.302 0.000 1.048 43 K CA 1.717 57.569 56.287 -0.724 0.000 0.930 43 K CB -0.125 32.144 32.500 -0.386 0.000 0.716 43 K HN 0.672 nan 8.250 nan 0.000 0.444 44 E N 0.056 120.132 120.200 -0.206 0.000 2.250 44 E HA -0.059 4.291 4.350 0.000 0.000 0.192 44 E C -0.034 176.511 176.600 -0.092 0.000 0.986 44 E CA 0.714 57.046 56.400 -0.114 0.000 0.849 44 E CB 0.301 29.951 29.700 -0.083 0.000 0.797 44 E HN 0.172 nan 8.360 nan 0.000 0.482 45 D N 0.600 120.934 120.400 -0.110 0.000 2.607 45 D HA 0.118 4.758 4.640 0.000 0.000 0.318 45 D C -2.637 173.612 176.300 -0.084 0.000 1.212 45 D CA -2.597 51.357 54.000 -0.077 0.000 0.861 45 D CB 0.509 41.270 40.800 -0.064 0.000 1.064 45 D HN -0.100 nan 8.370 nan 0.000 0.500 46 P HA 0.115 nan 4.420 nan 0.000 0.274 46 P C -0.259 177.008 177.300 -0.055 0.000 1.231 46 P CA -0.474 62.596 63.100 -0.050 0.000 0.790 46 P CB 0.920 32.627 31.700 0.012 0.000 0.951 47 N N 1.858 120.482 118.700 -0.126 0.000 2.475 47 N HA 0.102 4.842 4.740 0.000 0.000 0.267 47 N C -0.346 175.195 175.510 0.052 0.000 1.169 47 N CA -0.140 52.860 53.050 -0.083 0.000 0.947 47 N CB 0.179 38.525 38.487 -0.235 0.000 1.061 47 N HN 0.290 nan 8.380 nan 0.000 0.466 48 L N 3.332 124.589 121.223 0.056 0.000 2.278 48 L HA 0.257 4.597 4.340 0.000 0.000 0.287 48 L C 0.060 176.986 176.870 0.093 0.000 1.072 48 L CA -0.460 54.425 54.840 0.076 0.000 0.819 48 L CB 0.783 42.871 42.059 0.047 0.000 1.176 48 L HN 0.183 nan 8.230 nan 0.000 0.435 49 V N 6.634 126.617 119.914 0.115 0.000 2.311 49 V HA 0.356 4.476 4.120 0.000 0.000 0.275 49 V C -2.030 174.101 176.094 0.061 0.000 1.022 49 V CA -1.667 60.689 62.300 0.093 0.000 0.830 49 V CB 1.347 33.233 31.823 0.105 0.000 1.012 49 V HN 0.609 nan 8.190 nan 0.000 0.452 50 P HA 0.335 nan 4.420 nan 0.000 0.272 50 P C -0.390 176.917 177.300 0.012 0.000 1.223 50 P CA 0.147 63.262 63.100 0.025 0.000 0.784 50 P CB 0.908 32.613 31.700 0.008 0.000 0.923 51 S N 0.887 116.592 115.700 0.008 0.000 2.547 51 S HA 0.417 4.887 4.470 0.000 0.000 0.270 51 S C 0.289 174.853 174.600 -0.062 0.000 1.150 51 S CA -0.726 57.465 58.200 -0.015 0.000 0.850 51 S CB 0.488 63.694 63.200 0.011 0.000 1.118 51 S HN 0.403 nan 8.310 nan 0.000 0.461 52 I N 1.078 121.580 120.570 -0.114 0.000 3.883 52 I HA 0.339 4.509 4.170 0.000 0.000 0.326 52 I C 0.603 176.465 176.117 -0.426 0.000 1.283 52 I CA -0.132 61.027 61.300 -0.235 0.000 1.161 52 I CB -0.371 37.536 38.000 -0.154 0.000 1.012 52 I HN 0.579 nan 8.210 nan 0.000 0.421 53 T N -2.961 111.445 114.554 -0.245 0.000 2.645 53 T HA 0.384 4.734 4.350 0.000 0.000 0.273 53 T C 0.382 175.065 174.700 -0.030 0.000 0.960 53 T CA -0.725 61.269 62.100 -0.177 0.000 1.051 53 T CB 1.010 69.841 68.868 -0.061 0.000 1.366 53 T HN 0.002 nan 8.240 nan 0.000 0.536 54 N N 1.217 119.942 118.700 0.043 0.000 2.251 54 N HA 0.212 4.952 4.740 0.000 0.000 0.217 54 N C -0.395 175.168 175.510 0.089 0.000 1.124 54 N CA -0.069 53.038 53.050 0.095 0.000 0.843 54 N CB 0.094 38.654 38.487 0.122 0.000 1.024 54 N HN 0.701 nan 8.380 nan 0.000 0.501 55 K N -0.882 119.553 120.400 0.058 0.000 2.578 55 K HA 0.477 4.797 4.320 0.000 0.000 0.269 55 K C -1.340 175.378 176.600 0.196 0.000 0.941 55 K CA -0.943 55.371 56.287 0.045 0.000 0.847 55 K CB 2.410 34.822 32.500 -0.147 0.000 1.397 55 K HN -0.159 nan 8.250 nan 0.000 0.422 56 R N 2.856 123.488 120.500 0.220 0.000 2.626 56 R HA 0.414 4.754 4.340 0.000 0.000 0.274 56 R C -1.170 175.085 176.300 -0.074 0.000 1.031 56 R CA -0.731 55.448 56.100 0.131 0.000 0.898 56 R CB 1.557 31.866 30.300 0.015 0.000 1.222 56 R HN 0.771 nan 8.270 nan 0.000 0.455 57 I N 3.939 124.245 120.570 -0.440 0.000 2.533 57 I HA 0.115 4.285 4.170 0.000 0.000 0.284 57 I C -0.131 175.723 176.117 -0.439 0.000 1.109 57 I CA -0.188 60.703 61.300 -0.683 0.000 1.412 57 I CB 1.316 38.782 38.000 -0.891 0.000 1.396 57 I HN 0.248 nan 8.210 nan 0.000 0.543 58 V N 5.534 125.075 119.914 -0.622 0.000 2.581 58 V HA 0.628 4.748 4.120 0.000 0.000 0.303 58 V C 0.454 176.111 176.094 -0.728 0.000 1.041 58 V CA -0.491 61.359 62.300 -0.750 0.000 0.907 58 V CB 1.824 32.896 31.823 -1.252 0.000 0.994 58 V HN 0.883 nan 8.190 nan 0.000 0.442 59 G N 1.994 110.446 108.800 -0.580 0.000 2.487 59 G HA2 0.487 4.447 3.960 0.000 0.000 0.314 59 G HA3 0.487 4.447 3.960 0.000 0.000 0.314 59 G C -0.922 173.562 174.900 -0.693 0.000 1.267 59 G CA -0.333 44.214 45.100 -0.921 0.000 0.937 59 G HN 0.824 nan 8.290 nan 0.000 0.481 60 C N 4.733 123.700 119.300 -0.557 0.000 2.264 60 C HA 0.605 5.065 4.460 0.000 0.000 0.324 60 C C 0.378 175.241 174.990 -0.212 0.000 1.267 60 C CA -0.885 57.998 59.018 -0.225 0.000 1.618 60 C CB -0.961 26.811 27.740 0.053 0.000 2.278 60 C HN 0.599 nan 8.230 nan 0.000 0.499 61 I N 7.960 128.441 120.570 -0.147 0.000 2.257 61 I HA 0.142 4.312 4.170 0.000 0.000 0.290 61 I C 1.449 177.541 176.117 -0.042 0.000 1.137 61 I CA -0.368 60.863 61.300 -0.115 0.000 1.255 61 I CB 0.174 38.115 38.000 -0.098 0.000 1.485 61 I HN 0.804 nan 8.210 nan 0.000 0.534 62 C N 3.034 122.317 119.300 -0.028 0.000 2.363 62 C HA -0.197 4.263 4.460 0.000 0.000 0.274 62 C C 1.214 176.204 174.990 -0.001 0.000 1.183 62 C CA 0.996 60.016 59.018 0.003 0.000 1.771 62 C CB -1.133 26.607 27.740 0.000 0.000 2.059 62 C HN 0.625 nan 8.230 nan 0.000 0.455 63 E N -0.468 119.725 120.200 -0.011 0.000 2.288 63 E HA 0.300 4.650 4.350 0.000 0.000 0.268 63 E C -0.667 175.925 176.600 -0.013 0.000 0.885 63 E CA -0.472 55.923 56.400 -0.009 0.000 0.767 63 E CB 1.314 31.009 29.700 -0.007 0.000 1.220 63 E HN 0.361 nan 8.360 nan 0.000 0.427 64 E N 1.903 122.097 120.200 -0.010 0.000 2.452 64 E HA -0.147 4.203 4.350 0.000 0.000 0.261 64 E C -0.555 176.039 176.600 -0.010 0.000 0.987 64 E CA 0.579 56.973 56.400 -0.011 0.000 0.926 64 E CB 0.213 29.909 29.700 -0.007 0.000 0.934 64 E HN 0.483 nan 8.360 nan 0.000 0.452 65 D N 1.408 121.801 120.400 -0.012 0.000 2.876 65 D HA -0.178 4.462 4.640 0.000 0.000 0.196 65 D C -0.663 175.630 176.300 -0.011 0.000 1.014 65 D CA 0.665 54.660 54.000 -0.009 0.000 1.012 65 D CB -1.183 39.614 40.800 -0.006 0.000 1.080 65 D HN 0.465 nan 8.370 nan 0.000 0.438 66 N N 0.250 118.940 118.700 -0.017 0.000 2.458 66 N HA 0.152 4.892 4.740 0.000 0.000 0.258 66 N C 1.321 176.820 175.510 -0.019 0.000 1.219 66 N CA 0.836 53.875 53.050 -0.019 0.000 0.902 66 N CB 0.925 39.395 38.487 -0.029 0.000 1.076 66 N HN 0.181 nan 8.380 nan 0.000 0.455 67 S N -0.696 114.998 115.700 -0.010 0.000 2.486 67 S HA 0.040 4.510 4.470 0.000 0.000 0.220 67 S C 0.593 175.193 174.600 0.000 0.000 1.011 67 S CA 0.087 58.287 58.200 -0.001 0.000 0.921 67 S CB -0.005 63.200 63.200 0.008 0.000 0.785 67 S HN 0.434 nan 8.310 nan 0.000 0.517 68 T N 3.190 117.738 114.554 -0.010 0.000 2.749 68 T HA 0.528 4.878 4.350 0.000 0.000 0.295 68 T C -0.422 174.233 174.700 -0.076 0.000 0.936 68 T CA -0.373 61.721 62.100 -0.011 0.000 1.060 68 T CB 1.344 70.211 68.868 -0.003 0.000 0.904 68 T HN 0.071 nan 8.240 nan 0.000 0.500 69 V N 5.251 125.092 119.914 -0.123 0.000 2.427 69 V HA 0.378 4.498 4.120 0.000 0.000 0.286 69 V C 0.066 175.844 176.094 -0.527 0.000 1.034 69 V CA -1.012 61.038 62.300 -0.416 0.000 0.893 69 V CB 1.356 32.781 31.823 -0.665 0.000 0.982 69 V HN 0.710 nan 8.190 nan 0.000 0.452 70 I N 3.968 124.252 120.570 -0.476 0.000 2.315 70 I HA 0.336 4.506 4.170 0.000 0.000 0.291 70 I C -0.520 175.407 176.117 -0.317 0.000 1.006 70 I CA -0.560 60.606 61.300 -0.223 0.000 1.265 70 I CB 0.745 38.733 38.000 -0.019 0.000 1.387 70 I HN 0.662 nan 8.210 nan 0.000 0.475 71 W N 8.265 129.580 121.300 0.025 0.000 2.606 71 W HA 0.654 5.314 4.660 0.000 0.000 0.332 71 W C -0.364 176.170 176.519 0.026 0.000 1.052 71 W CA -0.608 56.666 57.345 -0.119 0.000 1.223 71 W CB 1.367 30.726 29.460 -0.169 0.000 1.383 71 W HN 0.366 nan 8.180 nan 0.000 0.524 72 F N -0.644 119.326 119.950 0.033 0.000 2.703 72 F HA 0.533 5.060 4.527 0.000 0.000 0.308 72 F C -1.397 174.368 175.800 -0.059 0.000 1.126 72 F CA -2.490 55.516 58.000 0.009 0.000 0.959 72 F CB 0.617 39.642 39.000 0.042 0.000 1.297 72 F HN 0.274 nan 8.300 nan 0.000 0.441 73 W N 3.317 124.710 121.300 0.155 0.000 2.311 73 W HA 0.567 5.227 4.660 0.000 0.000 0.310 73 W C -0.587 175.908 176.519 -0.041 0.000 1.274 73 W CA -0.495 56.810 57.345 -0.067 0.000 1.215 73 W CB 1.444 30.821 29.460 -0.139 0.000 1.227 73 W HN 0.540 nan 8.180 nan 0.000 0.523 74 L N 5.966 127.254 121.223 0.108 0.000 2.272 74 L HA 0.349 4.689 4.340 0.000 0.000 0.289 74 L C -0.180 176.684 176.870 -0.010 0.000 1.032 74 L CA -0.383 54.541 54.840 0.140 0.000 0.810 74 L CB -0.065 42.055 42.059 0.101 0.000 1.205 74 L HN 0.369 nan 8.230 nan 0.000 0.422 75 H N 3.304 122.501 119.070 0.211 0.000 2.502 75 H HA 0.254 4.810 4.556 0.000 0.000 0.338 75 H C -0.528 174.872 175.328 0.120 0.000 1.155 75 H CA -0.874 55.260 56.048 0.142 0.000 1.237 75 H CB 1.493 31.314 29.762 0.098 0.000 1.534 75 H HN 0.540 nan 8.280 nan 0.000 0.523 76 K N 0.911 121.441 120.400 0.216 0.000 2.448 76 K HA 0.251 4.571 4.320 0.000 0.000 0.278 76 K C 0.377 177.061 176.600 0.140 0.000 1.009 76 K CA 0.774 57.154 56.287 0.154 0.000 0.995 76 K CB 0.175 32.753 32.500 0.131 0.000 0.917 76 K HN 0.939 nan 8.250 nan 0.000 0.481 77 G N 2.463 111.333 108.800 0.115 0.000 2.255 77 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 77 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 77 G C -1.168 173.791 174.900 0.097 0.000 1.307 77 G CA -0.608 44.549 45.100 0.094 0.000 1.162 77 G HN 0.694 nan 8.290 nan 0.000 0.494 78 E N 0.810 121.063 120.200 0.088 0.000 2.413 78 E HA 0.469 4.819 4.350 0.000 0.000 0.263 78 E C 1.016 177.690 176.600 0.124 0.000 1.015 78 E CA 0.126 56.580 56.400 0.090 0.000 0.916 78 E CB 0.728 30.472 29.700 0.073 0.000 0.947 78 E HN 1.113 nan 8.360 nan 0.000 0.440 79 A N 4.173 127.075 122.820 0.136 0.000 2.561 79 A HA -0.035 4.285 4.320 0.000 0.000 0.234 79 A C -0.130 177.564 177.584 0.184 0.000 1.055 79 A CA 0.494 52.641 52.037 0.184 0.000 0.756 79 A CB 0.296 19.418 19.000 0.203 0.000 0.986 79 A HN 0.687 nan 8.150 nan 0.000 0.505 80 Q N 0.399 120.322 119.800 0.206 0.000 2.297 80 Q HA 0.591 4.931 4.340 0.000 0.000 0.269 80 Q C -0.616 175.426 176.000 0.070 0.000 1.051 80 Q CA -0.691 55.189 55.803 0.129 0.000 0.869 80 Q CB 1.917 30.758 28.738 0.171 0.000 1.346 80 Q HN 0.783 nan 8.270 nan 0.000 0.457 81 R N -0.106 120.322 120.500 -0.120 0.000 2.711 81 R HA 0.427 4.767 4.340 0.000 0.000 0.284 81 R C -0.771 175.338 176.300 -0.319 0.000 0.968 81 R CA -0.783 55.186 56.100 -0.218 0.000 0.924 81 R CB 1.507 31.586 30.300 -0.368 0.000 1.162 81 R HN 0.644 nan 8.270 nan 0.000 0.465 82 C N 3.901 123.111 119.300 -0.150 0.000 2.633 82 C HA 0.110 4.570 4.460 0.000 0.000 0.415 82 C C -1.013 173.818 174.990 -0.265 0.000 1.393 82 C CA -1.372 57.499 59.018 -0.244 0.000 1.700 82 C CB -0.034 27.804 27.740 0.163 0.000 2.541 82 C HN 0.672 nan 8.230 nan 0.000 0.603 83 P HA -0.108 nan 4.420 nan 0.000 0.219 83 P C 1.590 178.835 177.300 -0.092 0.000 1.146 83 P CA 1.655 64.641 63.100 -0.190 0.000 0.808 83 P CB 0.149 31.759 31.700 -0.149 0.000 0.779 84 S N -1.285 114.380 115.700 -0.058 0.000 2.398 84 S HA -0.057 4.413 4.470 0.000 0.000 0.220 84 S C 1.856 176.443 174.600 -0.021 0.000 1.046 84 S CA 1.037 59.222 58.200 -0.025 0.000 0.953 84 S CB -0.891 62.306 63.200 -0.007 0.000 0.856 84 S HN 0.338 nan 8.310 nan 0.000 0.506 85 C N 0.095 119.389 119.300 -0.010 0.000 3.070 85 C HA 0.725 5.185 4.460 0.000 0.000 0.280 85 C C 1.921 176.899 174.990 -0.020 0.000 1.264 85 C CA 0.106 59.121 59.018 -0.005 0.000 1.690 85 C CB -0.580 27.169 27.740 0.016 0.000 2.049 85 C HN 0.880 nan 8.230 nan 0.000 0.636 86 G N 1.804 110.571 108.800 -0.053 0.000 2.189 86 G HA2 -0.246 3.714 3.960 0.000 0.000 0.267 86 G HA3 -0.246 3.714 3.960 0.000 0.000 0.267 86 G C 0.244 175.051 174.900 -0.155 0.000 0.975 86 G CA 1.072 46.102 45.100 -0.117 0.000 0.644 86 G HN 1.334 nan 8.290 nan 0.000 0.537 87 T N -0.767 113.765 114.554 -0.036 0.000 2.930 87 T HA 0.449 4.799 4.350 0.000 0.000 0.306 87 T C 0.397 175.039 174.700 -0.098 0.000 1.045 87 T CA 0.184 62.267 62.100 -0.028 0.000 1.134 87 T CB 0.757 69.600 68.868 -0.043 0.000 0.961 87 T HN 0.403 nan 8.240 nan 0.000 0.545 88 H N 1.586 120.568 119.070 -0.147 0.000 2.525 88 H HA 0.501 5.057 4.556 0.000 0.000 0.339 88 H C -0.879 174.277 175.328 -0.287 0.000 1.109 88 H CA -0.057 55.933 56.048 -0.097 0.000 1.352 88 H CB 0.442 30.172 29.762 -0.053 0.000 1.461 88 H HN 0.668 nan 8.280 nan 0.000 0.533 89 Y N 0.596 121.022 120.300 0.210 0.000 2.492 89 Y HA 0.356 4.906 4.550 0.000 0.000 0.346 89 Y C -0.132 175.864 175.900 0.160 0.000 0.997 89 Y CA -0.972 57.232 58.100 0.173 0.000 1.025 89 Y CB 2.000 40.582 38.460 0.204 0.000 1.263 89 Y HN 0.463 nan 8.280 nan 0.000 0.454 90 K N 2.774 123.328 120.400 0.258 0.000 2.507 90 K HA 0.531 4.851 4.320 0.000 0.000 0.251 90 K C -1.832 174.864 176.600 0.159 0.000 0.943 90 K CA -0.845 55.554 56.287 0.187 0.000 0.794 90 K CB 1.581 34.157 32.500 0.127 0.000 1.188 90 K HN 0.647 nan 8.250 nan 0.000 0.428 91 L N 4.841 126.153 121.223 0.148 0.000 2.380 91 L HA 0.277 4.617 4.340 0.000 0.000 0.273 91 L C -0.685 176.246 176.870 0.100 0.000 1.138 91 L CA 0.032 54.943 54.840 0.119 0.000 0.832 91 L CB 1.386 43.516 42.059 0.119 0.000 1.124 91 L HN 0.436 nan 8.230 nan 0.000 0.454 92 V N 4.764 124.730 119.914 0.086 0.000 2.320 92 V HA 0.585 4.705 4.120 0.000 0.000 0.268 92 V C -2.396 173.748 176.094 0.084 0.000 1.021 92 V CA -1.473 60.873 62.300 0.077 0.000 0.813 92 V CB 0.403 32.263 31.823 0.061 0.000 1.054 92 V HN 0.692 nan 8.190 nan 0.000 0.444 93 P HA 0.243 nan 4.420 nan 0.000 0.271 93 P C -0.031 177.401 177.300 0.219 0.000 1.244 93 P CA 0.453 63.657 63.100 0.174 0.000 0.793 93 P CB 0.280 32.159 31.700 0.298 0.000 0.984 94 H N -2.152 116.927 119.070 0.015 0.000 2.825 94 H HA -0.223 4.333 4.556 0.000 0.000 0.313 94 H C 1.156 176.487 175.328 0.004 0.000 1.034 94 H CA 1.435 57.488 56.048 0.009 0.000 1.098 94 H CB -1.151 28.615 29.762 0.006 0.000 1.011 94 H HN 0.525 nan 8.280 nan 0.000 0.784 95 Q N -1.955 117.935 119.800 0.151 0.000 3.105 95 Q HA -0.234 4.106 4.340 0.000 0.000 0.257 95 Q C 1.697 177.737 176.000 0.066 0.000 2.353 95 Q CA 2.612 58.470 55.803 0.092 0.000 0.783 95 Q CB -1.400 27.378 28.738 0.067 0.000 1.713 95 Q HN 1.012 nan 8.270 nan 0.000 0.501 96 L N -2.215 119.042 121.223 0.057 0.000 3.683 96 L HA -0.317 4.023 4.340 0.000 0.000 0.053 96 L C -0.118 176.798 176.870 0.077 0.000 4.276 96 L CA 2.662 57.507 54.840 0.007 0.000 0.727 96 L CB -1.542 40.465 42.059 -0.086 0.000 3.467 96 L HN 1.067 nan 8.230 nan 0.000 0.839 97 A N 0.574 123.440 122.820 0.076 0.000 2.302 97 A HA 0.434 4.754 4.320 0.000 0.000 0.295 97 A C 0.147 177.846 177.584 0.191 0.000 1.235 97 A CA -0.002 52.101 52.037 0.109 0.000 0.876 97 A CB -0.342 18.708 19.000 0.083 0.000 1.133 97 A HN 0.531 nan 8.150 nan 0.000 0.533 98 H N 0.000 119.084 119.070 0.023 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.061 56.048 0.022 0.000 1.023 98 H CB 0.000 29.774 29.762 0.020 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496