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 1mj2_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 E N -1.732 118.472 120.200 0.007 0.000 5.660 2 E HA -0.207 4.143 4.350 0.000 0.000 0.182 2 E C -0.110 176.560 176.600 0.117 0.000 1.497 2 E CA 0.820 57.243 56.400 0.040 0.000 2.554 2 E CB -1.605 28.126 29.700 0.052 0.000 1.999 2 E HN 1.906 nan 8.360 nan 0.000 0.440 3 W N 0.523 121.773 121.300 -0.084 0.000 2.740 3 W HA -0.168 4.492 4.660 -0.000 0.000 0.278 3 W C 1.864 178.337 176.519 -0.076 0.000 0.775 3 W CA 1.780 59.078 57.345 -0.078 0.000 0.894 3 W CB -0.204 29.221 29.460 -0.058 0.000 1.039 3 W HN 0.826 nan 8.180 nan 0.000 0.478 4 S N 2.250 117.728 115.700 -0.370 0.000 2.503 4 S HA 0.286 4.756 4.470 0.000 0.000 0.215 4 S C 1.560 175.667 174.600 -0.822 0.000 1.003 4 S CA 1.022 58.955 58.200 -0.446 0.000 0.910 4 S CB 0.263 63.299 63.200 -0.274 0.000 0.790 4 S HN 1.814 nan 8.310 nan 0.000 0.514 5 G N 0.892 108.600 108.800 -1.820 0.000 2.232 5 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 5 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 5 G C -0.160 173.752 174.900 -1.646 0.000 0.996 5 G CA 0.014 43.918 45.100 -1.993 0.000 0.626 5 G HN 0.568 nan 8.290 nan 0.000 0.509 6 E N 0.986 120.570 120.200 -1.025 0.000 1.858 6 E HA 0.394 4.744 4.350 0.000 0.000 0.267 6 E C -0.006 176.648 176.600 0.091 0.000 1.215 6 E CA -0.713 55.374 56.400 -0.522 0.000 0.952 6 E CB 0.030 29.711 29.700 -0.032 0.000 1.058 6 E HN 0.467 nan 8.360 nan 0.000 0.407 7 Y N 3.286 123.597 120.300 0.019 0.000 2.610 7 Y HA 0.113 4.663 4.550 0.000 0.000 0.332 7 Y C -0.376 175.867 175.900 0.572 0.000 1.201 7 Y CA 0.165 58.572 58.100 0.512 0.000 1.465 7 Y CB 0.393 39.076 38.460 0.372 0.000 1.283 7 Y HN 0.337 nan 8.280 nan 0.000 0.563 8 I N 5.853 126.248 120.570 -0.292 0.000 2.418 8 I HA 0.133 4.303 4.170 0.000 0.000 0.287 8 I C -0.256 175.449 176.117 -0.688 0.000 1.008 8 I CA -0.696 60.476 61.300 -0.214 0.000 1.104 8 I CB 1.620 39.597 38.000 -0.038 0.000 1.264 8 I HN 0.588 nan 8.210 nan 0.000 0.438 9 S N 7.590 123.092 115.700 -0.330 0.000 2.525 9 S HA 0.195 4.665 4.470 0.000 0.000 0.285 9 S C -1.493 172.909 174.600 -0.330 0.000 1.283 9 S CA -0.915 57.127 58.200 -0.264 0.000 1.072 9 S CB 0.623 63.950 63.200 0.212 0.000 0.867 9 S HN 0.403 nan 8.310 nan 0.000 0.492 10 P HA 0.132 nan 4.420 nan 0.000 0.245 10 P C -0.947 176.053 177.300 -0.500 0.000 1.212 10 P CA 0.576 63.314 63.100 -0.603 0.000 0.774 10 P CB -0.063 31.172 31.700 -0.775 0.000 0.999 11 Y N -0.952 119.353 120.300 0.009 0.000 2.549 11 Y HA 0.678 5.228 4.550 0.000 0.000 0.339 11 Y C 1.338 177.292 175.900 0.091 0.000 1.053 11 Y CA -1.637 56.492 58.100 0.048 0.000 1.105 11 Y CB 0.220 38.713 38.460 0.055 0.000 1.258 11 Y HN -0.187 nan 8.280 nan 0.000 0.478 12 A N 1.102 124.083 122.820 0.269 0.000 3.364 12 A HA 0.557 4.877 4.320 0.000 0.000 0.157 12 A C -0.497 177.217 177.584 0.217 0.000 1.964 12 A CA -0.070 52.080 52.037 0.189 0.000 1.162 12 A CB 0.021 19.108 19.000 0.146 0.000 1.836 12 A HN 0.750 nan 8.150 nan 0.000 0.802 13 E N -0.822 119.487 120.200 0.180 0.000 2.347 13 E HA 0.259 4.609 4.350 0.000 0.000 0.285 13 E C -1.642 175.069 176.600 0.186 0.000 0.925 13 E CA -0.774 55.735 56.400 0.182 0.000 0.779 13 E CB 0.712 30.496 29.700 0.140 0.000 1.233 13 E HN 0.559 nan 8.360 nan 0.000 0.414 14 H N 0.944 120.055 119.070 0.069 0.000 3.115 14 H HA 0.133 4.689 4.556 0.000 0.000 0.324 14 H C 1.417 176.766 175.328 0.035 0.000 1.007 14 H CA 2.638 58.713 56.048 0.044 0.000 1.385 14 H CB 0.514 30.293 29.762 0.029 0.000 1.351 14 H HN 0.904 nan 8.280 nan 0.000 0.592 15 G N 4.045 112.639 108.800 -0.343 0.000 2.812 15 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 15 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 15 G C 1.198 176.043 174.900 -0.091 0.000 1.275 15 G CA 0.418 45.357 45.100 -0.268 0.000 0.769 15 G HN 0.592 nan 8.290 nan 0.000 0.527 16 K N 1.040 121.425 120.400 -0.024 0.000 2.458 16 K HA 0.344 4.664 4.320 0.000 0.000 0.194 16 K C 1.947 178.565 176.600 0.030 0.000 1.024 16 K CA 0.596 56.887 56.287 0.006 0.000 1.108 16 K CB 0.185 32.698 32.500 0.023 0.000 0.846 16 K HN 0.380 nan 8.250 nan 0.000 0.518 17 K N 0.631 121.059 120.400 0.046 0.000 2.063 17 K HA -0.155 4.165 4.320 0.000 0.000 0.208 17 K C 2.194 178.821 176.600 0.044 0.000 1.048 17 K CA 1.581 57.911 56.287 0.071 0.000 0.928 17 K CB -0.170 32.396 32.500 0.110 0.000 0.713 17 K HN 0.069 nan 8.250 nan 0.000 0.442 18 S N 0.196 115.911 115.700 0.024 0.000 2.442 18 S HA -0.151 4.319 4.470 0.000 0.000 0.236 18 S C 1.453 176.061 174.600 0.013 0.000 1.007 18 S CA 1.360 59.569 58.200 0.016 0.000 0.965 18 S CB -0.109 63.093 63.200 0.004 0.000 0.773 18 S HN 0.212 nan 8.310 nan 0.000 0.504 19 E N 1.451 121.660 120.200 0.014 0.000 2.030 19 E HA 0.038 4.388 4.350 0.000 0.000 0.189 19 E C 2.235 178.845 176.600 0.017 0.000 0.974 19 E CA 1.229 57.637 56.400 0.012 0.000 0.807 19 E CB -0.528 29.178 29.700 0.010 0.000 0.771 19 E HN 0.748 nan 8.360 nan 0.000 0.451 20 Q N 0.018 119.834 119.800 0.027 0.000 2.403 20 Q HA 0.193 4.533 4.340 0.000 0.000 0.203 20 Q C -0.179 175.841 176.000 0.032 0.000 0.932 20 Q CA 0.090 55.911 55.803 0.031 0.000 0.945 20 Q CB 0.842 29.607 28.738 0.044 0.000 1.045 20 Q HN -0.043 nan 8.270 nan 0.000 0.511 21 V N 0.971 120.905 119.914 0.034 0.000 2.667 21 V HA 0.382 4.502 4.120 0.000 0.000 0.308 21 V C -0.600 175.505 176.094 0.018 0.000 1.048 21 V CA -0.826 61.494 62.300 0.033 0.000 0.928 21 V CB 2.044 33.898 31.823 0.052 0.000 1.004 21 V HN 0.018 nan 8.190 nan 0.000 0.444 22 K N 3.005 123.410 120.400 0.007 0.000 2.375 22 K HA 0.586 4.906 4.320 0.000 0.000 0.249 22 K C -0.938 175.660 176.600 -0.004 0.000 0.942 22 K CA -0.714 55.572 56.287 -0.002 0.000 0.806 22 K CB 1.750 34.242 32.500 -0.014 0.000 1.227 22 K HN 0.555 nan 8.250 nan 0.000 0.430 23 K N 4.204 124.602 120.400 -0.003 0.000 2.211 23 K HA 0.414 4.734 4.320 0.000 0.000 0.275 23 K C -0.480 176.112 176.600 -0.013 0.000 1.024 23 K CA -0.597 55.688 56.287 -0.004 0.000 0.887 23 K CB 0.775 33.277 32.500 0.002 0.000 1.084 23 K HN 0.566 nan 8.250 nan 0.000 0.463 24 I N -1.236 119.322 120.570 -0.019 0.000 2.689 24 I HA 0.404 4.574 4.170 0.000 0.000 0.299 24 I C -0.516 175.588 176.117 -0.022 0.000 1.059 24 I CA -0.792 60.493 61.300 -0.026 0.000 1.055 24 I CB 2.310 40.285 38.000 -0.043 0.000 1.243 24 I HN 0.259 nan 8.210 nan 0.000 0.425 25 T N 4.760 119.302 114.554 -0.020 0.000 2.761 25 T HA 0.420 4.770 4.350 0.000 0.000 0.296 25 T C -0.075 174.614 174.700 -0.019 0.000 0.934 25 T CA -0.273 61.818 62.100 -0.015 0.000 1.091 25 T CB 1.032 69.893 68.868 -0.012 0.000 0.896 25 T HN 0.397 nan 8.240 nan 0.000 0.515 26 V N 3.691 123.596 119.914 -0.015 0.000 2.448 26 V HA 0.326 4.446 4.120 0.000 0.000 0.295 26 V C 0.217 176.306 176.094 -0.007 0.000 1.025 26 V CA -0.816 61.475 62.300 -0.015 0.000 0.859 26 V CB 1.959 33.773 31.823 -0.015 0.000 0.988 26 V HN 0.924 nan 8.190 nan 0.000 0.431 27 S N 6.013 121.709 115.700 -0.007 0.000 2.439 27 S HA 0.589 5.059 4.470 0.000 0.000 0.282 27 S C -0.333 174.268 174.600 0.002 0.000 1.170 27 S CA -0.160 58.039 58.200 -0.002 0.000 1.054 27 S CB 0.386 63.585 63.200 -0.002 0.000 0.956 27 S HN 0.630 nan 8.310 nan 0.000 0.490 28 I N 4.808 125.381 120.570 0.004 0.000 2.499 28 I HA 0.397 4.567 4.170 0.000 0.000 0.288 28 I C -2.555 173.567 176.117 0.008 0.000 1.048 28 I CA -2.717 58.588 61.300 0.008 0.000 1.062 28 I CB 2.060 40.066 38.000 0.010 0.000 1.238 28 I HN 0.372 nan 8.210 nan 0.000 0.426 29 P HA 0.164 nan 4.420 nan 0.000 0.267 29 P C 0.819 178.124 177.300 0.009 0.000 1.209 29 P CA -0.200 62.905 63.100 0.009 0.000 0.763 29 P CB 0.829 32.535 31.700 0.010 0.000 0.816 30 L N 2.582 123.809 121.223 0.008 0.000 2.113 30 L HA -0.326 4.014 4.340 0.000 0.000 0.221 30 L C 2.423 179.298 176.870 0.008 0.000 1.084 30 L CA 2.056 56.901 54.840 0.007 0.000 0.787 30 L CB -0.491 41.571 42.059 0.006 0.000 0.893 30 L HN 0.514 nan 8.230 nan 0.000 0.440 31 K N -0.384 120.021 120.400 0.008 0.000 2.063 31 K HA -0.179 4.141 4.320 0.000 0.000 0.208 31 K C 1.851 178.457 176.600 0.011 0.000 1.048 31 K CA 2.093 58.385 56.287 0.009 0.000 0.928 31 K CB -0.100 32.405 32.500 0.009 0.000 0.713 31 K HN 0.238 nan 8.250 nan 0.000 0.442 32 V N 1.626 121.547 119.914 0.012 0.000 2.379 32 V HA -0.200 3.920 4.120 0.000 0.000 0.245 32 V C 2.377 178.480 176.094 0.015 0.000 1.044 32 V CA 1.192 63.501 62.300 0.015 0.000 1.036 32 V CB -0.550 31.284 31.823 0.018 0.000 0.664 32 V HN 0.319 nan 8.190 nan 0.000 0.453 33 L N 0.547 121.778 121.223 0.013 0.000 2.079 33 L HA -0.162 4.178 4.340 0.000 0.000 0.210 33 L C 2.359 179.236 176.870 0.012 0.000 1.081 33 L CA 1.960 56.807 54.840 0.013 0.000 0.752 33 L CB -0.904 41.162 42.059 0.011 0.000 0.896 33 L HN 0.221 nan 8.230 nan 0.000 0.433 34 K N -0.051 120.355 120.400 0.011 0.000 2.002 34 K HA -0.178 4.142 4.320 0.000 0.000 0.209 34 K C 2.147 178.753 176.600 0.010 0.000 1.048 34 K CA 2.194 58.487 56.287 0.009 0.000 0.930 34 K CB -0.371 32.134 32.500 0.008 0.000 0.714 34 K HN 0.432 nan 8.250 nan 0.000 0.438 35 I N 1.471 122.047 120.570 0.011 0.000 2.194 35 I HA -0.320 3.850 4.170 0.000 0.000 0.246 35 I C 2.504 178.629 176.117 0.014 0.000 1.093 35 I CA 0.877 62.184 61.300 0.011 0.000 1.355 35 I CB -0.334 37.674 38.000 0.012 0.000 1.046 35 I HN 0.178 nan 8.210 nan 0.000 0.413 36 L N 0.131 121.364 121.223 0.017 0.000 2.027 36 L HA -0.159 4.181 4.340 0.000 0.000 0.206 36 L C 2.422 179.304 176.870 0.019 0.000 1.074 36 L CA 2.082 56.934 54.840 0.020 0.000 0.745 36 L CB -0.798 41.276 42.059 0.024 0.000 0.898 36 L HN 0.147 nan 8.230 nan 0.000 0.433 37 T N -0.759 113.804 114.554 0.016 0.000 2.915 37 T HA -0.108 4.242 4.350 0.000 0.000 0.269 37 T C 1.380 176.087 174.700 0.011 0.000 1.071 37 T CA 1.276 63.384 62.100 0.014 0.000 1.132 37 T CB -0.327 68.548 68.868 0.011 0.000 0.878 37 T HN 0.363 nan 8.240 nan 0.000 0.479 38 D N 0.779 121.185 120.400 0.010 0.000 2.183 38 D HA -0.034 4.606 4.640 0.000 0.000 0.203 38 D C 2.198 178.503 176.300 0.008 0.000 0.969 38 D CA 0.757 54.761 54.000 0.008 0.000 0.842 38 D CB -0.127 40.677 40.800 0.006 0.000 0.957 38 D HN 0.343 nan 8.370 nan 0.000 0.484 39 E N 0.897 121.103 120.200 0.011 0.000 2.158 39 E HA -0.081 4.269 4.350 0.000 0.000 0.191 39 E C 1.967 178.576 176.600 0.015 0.000 0.982 39 E CA 0.667 57.074 56.400 0.012 0.000 0.823 39 E CB 0.023 29.732 29.700 0.015 0.000 0.766 39 E HN 0.097 nan 8.360 nan 0.000 0.468 40 R N -0.481 120.030 120.500 0.018 0.000 2.092 40 R HA -0.087 4.253 4.340 0.000 0.000 0.231 40 R C 1.849 178.154 176.300 0.009 0.000 1.119 40 R CA 1.776 57.887 56.100 0.019 0.000 0.970 40 R CB -0.431 29.881 30.300 0.020 0.000 0.864 40 R HN 0.171 nan 8.270 nan 0.000 0.440 41 T N 0.673 115.231 114.554 0.007 0.000 2.674 41 T HA -0.164 4.186 4.350 0.000 0.000 0.265 41 T C 1.765 176.465 174.700 0.001 0.000 1.039 41 T CA 1.542 63.644 62.100 0.003 0.000 1.150 41 T CB -0.229 68.641 68.868 0.003 0.000 0.864 41 T HN 0.324 nan 8.240 nan 0.000 0.427 42 R N 0.666 121.168 120.500 0.002 0.000 2.091 42 R HA -0.059 4.281 4.340 0.000 0.000 0.238 42 R C 2.593 178.892 176.300 -0.001 0.000 1.136 42 R CA 1.318 57.419 56.100 0.001 0.000 0.959 42 R CB -0.066 30.235 30.300 0.002 0.000 0.856 42 R HN 0.332 nan 8.270 nan 0.000 0.437 43 R N 0.268 120.769 120.500 0.002 0.000 2.081 43 R HA -0.116 4.224 4.340 0.000 0.000 0.235 43 R C 2.322 178.615 176.300 -0.012 0.000 1.131 43 R CA 1.641 57.741 56.100 -0.000 0.000 0.960 43 R CB -0.132 30.174 30.300 0.010 0.000 0.856 43 R HN 0.253 nan 8.270 nan 0.000 0.436 44 K N 0.274 120.667 120.400 -0.012 0.000 2.025 44 K HA -0.079 4.241 4.320 0.000 0.000 0.207 44 K C 2.149 178.739 176.600 -0.017 0.000 1.049 44 K CA 1.160 57.436 56.287 -0.018 0.000 0.933 44 K CB -0.297 32.194 32.500 -0.014 0.000 0.714 44 K HN -0.035 nan 8.250 nan 0.000 0.438 45 V N 2.288 122.196 119.914 -0.011 0.000 2.278 45 V HA -0.290 3.830 4.120 0.000 0.000 0.251 45 V C 1.048 177.135 176.094 -0.012 0.000 1.062 45 V CA 1.999 64.293 62.300 -0.010 0.000 1.038 45 V CB -0.567 31.252 31.823 -0.007 0.000 0.646 45 V HN 0.378 nan 8.190 nan 0.000 0.447 46 N N 0.067 118.760 118.700 -0.012 0.000 2.362 46 N HA 0.108 4.848 4.740 0.000 0.000 0.204 46 N C 0.208 175.706 175.510 -0.020 0.000 1.166 46 N CA 0.002 53.044 53.050 -0.013 0.000 0.831 46 N CB -0.190 38.291 38.487 -0.010 0.000 1.008 46 N HN 0.381 nan 8.380 nan 0.000 0.472 47 N N 0.868 119.553 118.700 -0.025 0.000 2.688 47 N HA -0.185 4.555 4.740 0.000 0.000 0.258 47 N C -1.079 174.405 175.510 -0.044 0.000 1.016 47 N CA 0.698 53.727 53.050 -0.035 0.000 0.747 47 N CB -0.725 37.744 38.487 -0.031 0.000 0.895 47 N HN 0.368 nan 8.380 nan 0.000 0.543 48 L N 0.399 121.594 121.223 -0.047 0.000 2.331 48 L HA 0.493 4.833 4.340 0.000 0.000 0.268 48 L C 1.194 178.000 176.870 -0.107 0.000 1.015 48 L CA -0.873 53.934 54.840 -0.055 0.000 0.807 48 L CB 1.246 43.292 42.059 -0.022 0.000 1.293 48 L HN 0.030 nan 8.230 nan 0.000 0.451 49 R N -0.445 119.955 120.500 -0.167 0.000 2.583 49 R HA 0.248 4.588 4.340 0.000 0.000 0.268 49 R C -0.320 175.769 176.300 -0.351 0.000 1.101 49 R CA -0.592 55.263 56.100 -0.409 0.000 1.180 49 R CB 0.204 30.083 30.300 -0.702 0.000 1.128 49 R HN 0.602 nan 8.270 nan 0.000 0.568 50 H N -1.597 117.378 119.070 -0.158 0.000 2.713 50 H HA -0.170 4.386 4.556 0.000 0.000 0.311 50 H C -0.591 174.709 175.328 -0.046 0.000 1.175 50 H CA 0.606 56.568 56.048 -0.143 0.000 1.143 50 H CB -1.680 27.974 29.762 -0.179 0.000 1.434 50 H HN 0.690 nan 8.280 nan 0.000 0.418 51 A N 1.413 124.227 122.820 -0.010 0.000 3.118 51 A HA 0.425 4.745 4.320 0.000 0.000 0.256 51 A C 1.008 178.601 177.584 0.015 0.000 1.667 51 A CA 0.511 52.551 52.037 0.005 0.000 1.338 51 A CB -0.134 18.851 19.000 -0.026 0.000 1.127 51 A HN 0.512 nan 8.150 nan 0.000 0.634 52 T N -3.435 111.146 114.554 0.046 0.000 2.903 52 T HA 0.360 4.710 4.350 0.000 0.000 0.299 52 T C 0.532 175.266 174.700 0.056 0.000 1.093 52 T CA -0.767 61.359 62.100 0.043 0.000 1.002 52 T CB 1.178 70.075 68.868 0.048 0.000 1.127 52 T HN 0.066 nan 8.240 nan 0.000 0.488 53 N N 1.135 119.860 118.700 0.042 0.000 2.120 53 N HA -0.072 4.668 4.740 0.000 0.000 0.188 53 N C 2.054 177.595 175.510 0.052 0.000 1.024 53 N CA 1.473 54.548 53.050 0.041 0.000 0.852 53 N CB -0.647 37.858 38.487 0.029 0.000 1.003 53 N HN 0.646 nan 8.380 nan 0.000 0.424 54 S N 0.821 116.553 115.700 0.054 0.000 2.359 54 S HA -0.143 4.327 4.470 0.000 0.000 0.224 54 S C 1.807 176.461 174.600 0.090 0.000 1.035 54 S CA 1.153 59.389 58.200 0.060 0.000 1.018 54 S CB -0.246 62.990 63.200 0.059 0.000 0.876 54 S HN 0.428 nan 8.310 nan 0.000 0.448 55 E N 0.610 120.888 120.200 0.131 0.000 2.106 55 E HA -0.036 4.314 4.350 0.000 0.000 0.192 55 E C 2.058 178.756 176.600 0.164 0.000 0.984 55 E CA 0.654 57.181 56.400 0.212 0.000 0.806 55 E CB -0.181 29.691 29.700 0.287 0.000 0.750 55 E HN 0.373 nan 8.360 nan 0.000 0.458 56 L N 0.510 121.805 121.223 0.120 0.000 2.042 56 L HA -0.228 4.112 4.340 0.000 0.000 0.210 56 L C 2.335 179.249 176.870 0.072 0.000 1.076 56 L CA 0.966 55.858 54.840 0.087 0.000 0.749 56 L CB -0.279 41.820 42.059 0.066 0.000 0.893 56 L HN 0.222 nan 8.230 nan 0.000 0.432 57 L N -1.481 119.783 121.223 0.069 0.000 2.056 57 L HA -0.238 4.102 4.340 0.000 0.000 0.207 57 L C 2.691 179.612 176.870 0.084 0.000 1.078 57 L CA 1.041 55.922 54.840 0.068 0.000 0.749 57 L CB -0.582 41.504 42.059 0.045 0.000 0.901 57 L HN 0.414 nan 8.230 nan 0.000 0.433 58 C N -0.042 119.294 119.300 0.061 0.000 2.453 58 C HA -0.126 4.334 4.460 0.000 0.000 0.277 58 C C 2.618 177.626 174.990 0.030 0.000 1.262 58 C CA 0.496 59.540 59.018 0.044 0.000 1.718 58 C CB -0.717 27.020 27.740 -0.004 0.000 2.031 58 C HN 0.514 nan 8.230 nan 0.000 0.480 59 E N 1.228 121.415 120.200 -0.022 0.000 2.049 59 E HA -0.230 4.120 4.350 0.000 0.000 0.198 59 E C 2.393 179.000 176.600 0.012 0.000 1.007 59 E CA 1.568 57.928 56.400 -0.067 0.000 0.809 59 E CB -0.346 29.335 29.700 -0.033 0.000 0.749 59 E HN 0.660 nan 8.360 nan 0.000 0.450 60 A N 1.065 123.923 122.820 0.062 0.000 1.883 60 A HA -0.227 4.093 4.320 0.000 0.000 0.217 60 A C 2.044 179.705 177.584 0.128 0.000 1.186 60 A CA 1.513 53.613 52.037 0.105 0.000 0.624 60 A CB -0.865 18.196 19.000 0.102 0.000 0.822 60 A HN 0.348 nan 8.150 nan 0.000 0.444 61 F N 0.529 120.490 119.950 0.018 0.000 2.102 61 F HA -0.145 4.382 4.527 0.000 0.000 0.298 61 F C 1.980 177.802 175.800 0.036 0.000 1.105 61 F CA 1.784 59.794 58.000 0.017 0.000 1.239 61 F CB -0.299 38.687 39.000 -0.022 0.000 0.991 61 F HN 0.143 nan 8.300 nan 0.000 0.474 62 L N -0.450 120.773 121.223 0.001 0.000 2.042 62 L HA -0.272 4.068 4.340 0.000 0.000 0.210 62 L C 2.593 179.380 176.870 -0.139 0.000 1.076 62 L CA 1.883 56.672 54.840 -0.085 0.000 0.749 62 L CB -1.157 40.863 42.059 -0.065 0.000 0.893 62 L HN 0.304 nan 8.230 nan 0.000 0.432 63 H N 0.216 119.174 119.070 -0.186 0.000 2.290 63 H HA -0.178 4.378 4.556 0.000 0.000 0.298 63 H C 2.105 177.316 175.328 -0.195 0.000 1.087 63 H CA 1.795 57.719 56.048 -0.207 0.000 1.291 63 H CB -0.105 29.555 29.762 -0.169 0.000 1.369 63 H HN 0.261 nan 8.280 nan 0.000 0.492 64 A N 0.033 122.629 122.820 -0.374 0.000 1.873 64 A HA -0.183 4.137 4.320 0.000 0.000 0.218 64 A C 2.467 179.823 177.584 -0.380 0.000 1.193 64 A CA 1.782 53.582 52.037 -0.394 0.000 0.629 64 A CB -1.380 17.488 19.000 -0.219 0.000 0.826 64 A HN 0.550 nan 8.150 nan 0.000 0.447 65 F N 1.133 120.719 119.950 -0.607 0.000 2.098 65 F HA -0.113 4.414 4.527 0.000 0.000 0.294 65 F C 2.864 178.495 175.800 -0.282 0.000 1.107 65 F CA 2.413 60.106 58.000 -0.512 0.000 1.234 65 F CB -0.447 38.087 39.000 -0.777 0.000 1.002 65 F HN 0.340 nan 8.300 nan 0.000 0.472 66 T N -3.111 111.359 114.554 -0.140 0.000 3.054 66 T HA 0.273 4.623 4.350 0.000 0.000 0.259 66 T C 1.799 176.460 174.700 -0.065 0.000 1.092 66 T CA 0.813 62.882 62.100 -0.050 0.000 1.121 66 T CB -0.158 68.780 68.868 0.117 0.000 0.912 66 T HN 0.640 nan 8.240 nan 0.000 0.489 67 G N 1.640 110.288 108.800 -0.253 0.000 2.176 67 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 67 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 67 G C 0.039 174.699 174.900 -0.400 0.000 0.979 67 G CA 0.204 45.130 45.100 -0.290 0.000 0.641 67 G HN 1.103 nan 8.290 nan 0.000 0.530 68 Q N 1.052 120.462 119.800 -0.650 0.000 2.330 68 Q HA 0.435 4.775 4.340 0.000 0.000 0.279 68 Q C -2.456 173.231 176.000 -0.520 0.000 1.024 68 Q CA -1.151 53.904 55.803 -1.247 0.000 0.900 68 Q CB 0.484 28.618 28.738 -1.008 0.000 1.221 68 Q HN 0.247 nan 8.270 nan 0.000 0.396 69 P HA -0.037 nan 4.420 nan 0.000 0.266 69 P C -0.707 176.436 177.300 -0.262 0.000 1.195 69 P CA 0.247 63.159 63.100 -0.314 0.000 0.768 69 P CB 0.446 31.971 31.700 -0.292 0.000 0.838 70 L N 5.002 126.037 121.223 -0.313 0.000 2.456 70 L HA 0.439 4.779 4.340 0.000 0.000 0.257 70 L C -1.681 175.106 176.870 -0.139 0.000 1.162 70 L CA -1.764 52.926 54.840 -0.250 0.000 0.808 70 L CB 0.163 42.013 42.059 -0.349 0.000 1.136 70 L HN 0.317 nan 8.230 nan 0.000 0.466 71 P HA 0.255 nan 4.420 nan 0.000 0.284 71 P C -1.838 175.448 177.300 -0.023 0.000 1.258 71 P CA -0.613 62.473 63.100 -0.023 0.000 0.824 71 P CB 1.292 33.017 31.700 0.042 0.000 1.038 72 D N -0.178 120.212 120.400 -0.016 0.000 2.440 72 D HA 0.171 4.811 4.640 0.000 0.000 0.258 72 D C 0.571 176.874 176.300 0.005 0.000 1.092 72 D CA -0.505 53.486 54.000 -0.014 0.000 1.016 72 D CB -0.012 40.776 40.800 -0.021 0.000 1.141 72 D HN 0.085 nan 8.370 nan 0.000 0.552 73 D N -0.014 120.388 120.400 0.002 0.000 2.133 73 D HA -0.240 4.400 4.640 0.000 0.000 0.192 73 D C 2.039 178.344 176.300 0.008 0.000 1.001 73 D CA 2.407 56.411 54.000 0.007 0.000 0.844 73 D CB -0.790 40.010 40.800 -0.000 0.000 0.944 73 D HN 0.547 nan 8.370 nan 0.000 0.447 74 A N 1.414 124.236 122.820 0.004 0.000 1.892 74 A HA -0.244 4.076 4.320 0.000 0.000 0.218 74 A C 1.835 179.427 177.584 0.012 0.000 1.188 74 A CA 2.155 54.194 52.037 0.004 0.000 0.631 74 A CB -0.565 18.435 19.000 0.001 0.000 0.822 74 A HN 0.088 nan 8.150 nan 0.000 0.447 75 D N -0.182 120.228 120.400 0.017 0.000 2.218 75 D HA -0.070 4.570 4.640 0.000 0.000 0.204 75 D C 1.503 177.841 176.300 0.064 0.000 0.976 75 D CA 0.760 54.779 54.000 0.032 0.000 0.853 75 D CB -0.288 40.528 40.800 0.025 0.000 0.939 75 D HN 0.467 nan 8.370 nan 0.000 0.481 76 L N 0.242 121.502 121.223 0.061 0.000 2.675 76 L HA 0.083 4.423 4.340 0.000 0.000 0.239 76 L C 1.898 178.769 176.870 0.003 0.000 1.151 76 L CA 0.301 55.185 54.840 0.074 0.000 0.905 76 L CB 0.066 42.163 42.059 0.065 0.000 1.057 76 L HN -0.112 nan 8.230 nan 0.000 0.435 77 R N -1.044 119.458 120.500 0.004 0.000 2.369 77 R HA 0.155 4.495 4.340 0.000 0.000 0.210 77 R C 0.407 176.702 176.300 -0.008 0.000 0.881 77 R CA -0.245 55.844 56.100 -0.018 0.000 1.031 77 R CB 0.659 30.952 30.300 -0.011 0.000 1.184 77 R HN 0.175 nan 8.270 nan 0.000 0.581 78 K N 1.822 122.233 120.400 0.019 0.000 2.380 78 K HA 0.028 4.348 4.320 0.000 0.000 0.267 78 K C 0.232 176.857 176.600 0.042 0.000 0.990 78 K CA 0.277 56.584 56.287 0.034 0.000 0.946 78 K CB 0.573 33.101 32.500 0.046 0.000 0.937 78 K HN -0.029 nan 8.250 nan 0.000 0.491 79 E N 1.509 121.739 120.200 0.049 0.000 2.351 79 E HA 0.014 4.364 4.350 0.000 0.000 0.255 79 E C 0.984 177.655 176.600 0.118 0.000 1.188 79 E CA -0.131 56.305 56.400 0.060 0.000 0.940 79 E CB 0.679 30.409 29.700 0.051 0.000 1.094 79 E HN 0.472 nan 8.360 nan 0.000 0.474 80 R N 0.591 121.174 120.500 0.139 0.000 2.120 80 R HA -0.099 4.241 4.340 0.000 0.000 0.234 80 R C 1.732 178.191 176.300 0.265 0.000 1.123 80 R CA 1.680 57.919 56.100 0.233 0.000 0.975 80 R CB -0.202 30.234 30.300 0.226 0.000 0.866 80 R HN 0.356 nan 8.270 nan 0.000 0.446 81 S N -0.307 115.493 115.700 0.167 0.000 2.462 81 S HA -0.154 4.316 4.470 0.000 0.000 0.243 81 S C 0.168 174.875 174.600 0.177 0.000 1.003 81 S CA 1.498 59.781 58.200 0.138 0.000 0.970 81 S CB -0.158 63.092 63.200 0.084 0.000 0.762 81 S HN 0.487 nan 8.310 nan 0.000 0.510 82 D N -0.254 120.261 120.400 0.192 0.000 3.036 82 D HA 0.108 4.748 4.640 0.000 0.000 0.244 82 D C 0.526 176.890 176.300 0.106 0.000 1.337 82 D CA -0.211 53.885 54.000 0.160 0.000 0.829 82 D CB 0.356 41.214 40.800 0.097 0.000 1.478 82 D HN 0.325 nan 8.370 nan 0.000 0.570 83 E N 1.497 121.749 120.200 0.086 0.000 2.216 83 E HA 0.105 4.455 4.350 0.000 0.000 0.192 83 E C 0.542 177.031 176.600 -0.184 0.000 0.973 83 E CA -0.075 56.324 56.400 -0.002 0.000 0.851 83 E CB 0.294 30.037 29.700 0.073 0.000 0.804 83 E HN 0.351 nan 8.360 nan 0.000 0.477 84 I N 4.014 124.305 120.570 -0.465 0.000 3.015 84 I HA -0.045 4.125 4.170 0.000 0.000 0.309 84 I C -2.043 173.921 176.117 -0.255 0.000 1.229 84 I CA -1.216 59.697 61.300 -0.646 0.000 1.430 84 I CB -0.207 37.436 38.000 -0.596 0.000 1.347 84 I HN -0.016 nan 8.210 nan 0.000 0.544 85 P HA -0.042 nan 4.420 nan 0.000 0.262 85 P C 0.605 177.866 177.300 -0.065 0.000 1.182 85 P CA 0.071 63.122 63.100 -0.082 0.000 0.761 85 P CB 0.476 32.130 31.700 -0.076 0.000 0.795 86 E N 3.304 123.482 120.200 -0.036 0.000 2.108 86 E HA -0.282 4.068 4.350 0.000 0.000 0.203 86 E C 2.030 178.625 176.600 -0.009 0.000 1.022 86 E CA 2.251 58.641 56.400 -0.017 0.000 0.823 86 E CB -0.941 28.754 29.700 -0.008 0.000 0.744 86 E HN 0.535 nan 8.360 nan 0.000 0.456 87 A N 1.109 123.918 122.820 -0.020 0.000 1.917 87 A HA -0.185 4.135 4.320 0.000 0.000 0.219 87 A C 2.419 180.013 177.584 0.018 0.000 1.182 87 A CA 2.679 54.709 52.037 -0.012 0.000 0.633 87 A CB -0.673 18.303 19.000 -0.040 0.000 0.819 87 A HN 0.307 nan 8.150 nan 0.000 0.448 88 A N -0.729 122.086 122.820 -0.007 0.000 1.898 88 A HA -0.100 4.220 4.320 0.000 0.000 0.216 88 A C 2.104 179.817 177.584 0.216 0.000 1.181 88 A CA 1.754 53.844 52.037 0.088 0.000 0.620 88 A CB -0.396 18.552 19.000 -0.088 0.000 0.819 88 A HN 0.524 nan 8.150 nan 0.000 0.442 89 K N -0.566 119.877 120.400 0.072 0.000 2.063 89 K HA -0.211 4.109 4.320 0.000 0.000 0.208 89 K C 2.100 178.730 176.600 0.051 0.000 1.048 89 K CA 1.700 58.015 56.287 0.047 0.000 0.928 89 K CB -0.087 32.421 32.500 0.014 0.000 0.713 89 K HN 0.568 nan 8.250 nan 0.000 0.442 90 E N 1.088 121.320 120.200 0.053 0.000 2.023 90 E HA -0.179 4.171 4.350 0.000 0.000 0.196 90 E C 1.736 178.367 176.600 0.051 0.000 1.003 90 E CA 1.459 57.884 56.400 0.042 0.000 0.809 90 E CB -0.155 29.567 29.700 0.036 0.000 0.755 90 E HN 0.219 nan 8.360 nan 0.000 0.449 91 I N 0.034 120.667 120.570 0.105 0.000 2.127 91 I HA -0.351 3.819 4.170 0.000 0.000 0.241 91 I C 2.591 178.717 176.117 0.014 0.000 1.075 91 I CA 1.486 62.858 61.300 0.119 0.000 1.334 91 I CB -0.310 37.876 38.000 0.310 0.000 1.040 91 I HN 0.259 nan 8.210 nan 0.000 0.405 92 M N -0.200 119.397 119.600 -0.005 0.000 2.082 92 M HA -0.281 4.199 4.480 0.000 0.000 0.258 92 M C 2.514 178.735 176.300 -0.130 0.000 1.071 92 M CA 1.985 57.163 55.300 -0.203 0.000 1.103 92 M CB -0.594 31.889 32.600 -0.194 0.000 1.307 92 M HN 0.108 nan 8.290 nan 0.000 0.409 93 R N 0.239 120.707 120.500 -0.054 0.000 2.117 93 R HA -0.179 4.161 4.340 0.000 0.000 0.243 93 R C 1.545 177.825 176.300 -0.034 0.000 1.143 93 R CA 1.546 57.627 56.100 -0.031 0.000 0.968 93 R CB -0.457 29.841 30.300 -0.004 0.000 0.863 93 R HN 0.557 nan 8.270 nan 0.000 0.444 94 E N -0.422 119.760 120.200 -0.030 0.000 2.494 94 E HA 0.012 4.362 4.350 0.000 0.000 0.193 94 E C 1.109 177.680 176.600 -0.047 0.000 1.074 94 E CA 0.287 56.671 56.400 -0.027 0.000 0.867 94 E CB 0.334 30.028 29.700 -0.010 0.000 0.924 94 E HN 0.310 nan 8.360 nan 0.000 0.502 95 M N -0.978 118.574 119.600 -0.081 0.000 2.306 95 M HA 0.209 4.689 4.480 0.000 0.000 0.292 95 M C 0.781 177.022 176.300 -0.099 0.000 1.018 95 M CA 0.199 55.435 55.300 -0.107 0.000 1.007 95 M CB 1.376 33.868 32.600 -0.180 0.000 1.510 95 M HN 0.247 nan 8.290 nan 0.000 0.537 96 G N 2.248 111.003 108.800 -0.075 0.000 2.131 96 G HA2 -0.207 3.754 3.960 0.000 0.000 0.223 96 G HA3 -0.207 3.754 3.960 0.000 0.000 0.223 96 G C -0.146 174.721 174.900 -0.056 0.000 0.990 96 G CA -0.336 44.733 45.100 -0.052 0.000 0.671 96 G HN 0.448 nan 8.290 nan 0.000 0.521 97 I N 1.097 121.608 120.570 -0.099 0.000 2.328 97 I HA 0.249 4.419 4.170 0.000 0.000 0.287 97 I C 0.401 176.493 176.117 -0.043 0.000 1.012 97 I CA -0.644 60.590 61.300 -0.110 0.000 1.195 97 I CB 1.548 39.353 38.000 -0.324 0.000 1.350 97 I HN 0.219 nan 8.210 nan 0.000 0.464 98 N N 8.497 127.227 118.700 0.049 0.000 2.405 98 N HA 0.179 4.919 4.740 0.000 0.000 0.260 98 N C -1.556 174.039 175.510 0.142 0.000 1.152 98 N CA -1.473 51.624 53.050 0.078 0.000 0.948 98 N CB 1.139 39.680 38.487 0.090 0.000 1.111 98 N HN 0.350 nan 8.380 nan 0.000 0.485 99 P HA -0.124 nan 4.420 nan 0.000 0.221 99 P C 0.271 177.701 177.300 0.216 0.000 1.150 99 P CA 1.086 64.284 63.100 0.164 0.000 0.800 99 P CB 0.319 32.063 31.700 0.073 0.000 0.787 100 E N -0.728 119.560 120.200 0.146 0.000 2.338 100 E HA -0.048 4.302 4.350 0.000 0.000 0.197 100 E C 1.506 178.183 176.600 0.127 0.000 1.007 100 E CA 1.037 57.512 56.400 0.124 0.000 0.849 100 E CB -0.720 29.028 29.700 0.081 0.000 0.774 100 E HN 0.245 nan 8.360 nan 0.000 0.506 101 T N -0.417 114.235 114.554 0.163 0.000 2.990 101 T HA -0.008 4.342 4.350 0.000 0.000 0.249 101 T C 0.103 174.910 174.700 0.177 0.000 1.039 101 T CA -0.448 61.733 62.100 0.135 0.000 1.036 101 T CB 0.111 69.053 68.868 0.123 0.000 0.994 101 T HN 0.264 nan 8.240 nan 0.000 0.489 102 W N 3.953 125.296 121.300 0.071 0.000 2.443 102 W HA 0.016 4.676 4.660 0.000 0.000 0.335 102 W C -0.651 175.933 176.519 0.109 0.000 1.382 102 W CA 0.043 57.459 57.345 0.118 0.000 1.305 102 W CB 0.350 29.923 29.460 0.188 0.000 1.283 102 W HN 0.050 nan 8.180 nan 0.000 0.567 103 E N 6.449 126.249 120.200 -0.667 0.000 2.180 103 E HA 0.075 4.425 4.350 0.000 0.000 0.283 103 E C -0.533 175.759 176.600 -0.512 0.000 1.061 103 E CA 0.005 56.072 56.400 -0.555 0.000 0.861 103 E CB 0.476 29.892 29.700 -0.474 0.000 1.056 103 E HN 0.405 nan 8.360 nan 0.000 0.407 104 Y N 0.000 120.235 120.300 -0.109 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 104 Y CA 0.000 58.160 58.100 0.099 0.000 1.940 104 Y CB 0.000 38.747 38.460 0.478 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758