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 1mjk_1_A 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 0.000 177.531 177.584 -0.089 0.000 1.274 1 A CA 0.000 51.945 52.037 -0.153 0.000 0.836 1 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 2 E N 0.007 120.190 120.200 -0.029 0.000 2.092 2 E HA 0.459 4.810 4.350 0.002 0.000 0.271 2 E C -1.509 175.142 176.600 0.085 0.000 0.919 2 E CA -0.161 56.247 56.400 0.013 0.000 0.760 2 E CB 0.704 30.400 29.700 -0.006 0.000 1.106 2 E HN 0.499 nan 8.360 nan 0.000 0.408 3 W N 4.360 125.598 121.300 -0.103 0.000 2.446 3 W HA 0.091 4.753 4.660 0.003 0.000 0.316 3 W C 1.180 177.648 176.519 -0.086 0.000 1.376 3 W CA -0.249 57.036 57.345 -0.100 0.000 1.300 3 W CB 0.616 30.014 29.460 -0.105 0.000 1.351 3 W HN 0.613 nan 8.180 nan 0.000 0.530 4 S N 3.271 118.711 115.700 -0.433 0.000 2.453 4 S HA 0.079 4.550 4.470 0.002 0.000 0.231 4 S C 1.637 175.738 174.600 -0.833 0.000 1.005 4 S CA 0.871 58.783 58.200 -0.479 0.000 0.949 4 S CB -0.272 62.750 63.200 -0.296 0.000 0.774 4 S HN 1.480 nan 8.310 nan 0.000 0.510 5 G N 0.701 108.436 108.800 -1.773 0.000 2.194 5 G HA2 -0.219 3.742 3.960 0.002 0.000 0.236 5 G HA3 -0.219 3.742 3.960 0.002 0.000 0.236 5 G C -0.248 173.790 174.900 -1.436 0.000 0.987 5 G CA -0.006 43.922 45.100 -1.954 0.000 0.635 5 G HN 0.597 nan 8.290 nan 0.000 0.520 6 E N 0.730 120.363 120.200 -0.946 0.000 1.865 6 E HA 0.355 4.707 4.350 0.002 0.000 0.269 6 E C -0.076 176.516 176.600 -0.014 0.000 1.177 6 E CA -0.802 55.305 56.400 -0.487 0.000 0.932 6 E CB 0.285 29.984 29.700 -0.001 0.000 1.066 6 E HN 0.434 nan 8.360 nan 0.000 0.405 7 Y N 3.534 123.702 120.300 -0.220 0.000 2.717 7 Y HA 0.018 4.570 4.550 0.003 0.000 0.330 7 Y C -0.276 175.806 175.900 0.302 0.000 1.217 7 Y CA 0.533 58.728 58.100 0.160 0.000 1.506 7 Y CB 0.322 38.735 38.460 -0.079 0.000 1.268 7 Y HN 0.376 nan 8.280 nan 0.000 0.561 8 I N 5.676 125.984 120.570 -0.436 0.000 2.466 8 I HA 0.126 4.298 4.170 0.002 0.000 0.289 8 I C -0.364 175.331 176.117 -0.703 0.000 1.026 8 I CA -0.780 60.353 61.300 -0.278 0.000 1.078 8 I CB 1.820 39.769 38.000 -0.086 0.000 1.249 8 I HN 0.507 nan 8.210 nan 0.000 0.429 9 S N 6.734 122.223 115.700 -0.351 0.000 2.531 9 S HA 0.250 4.722 4.470 0.002 0.000 0.279 9 S C -1.602 172.801 174.600 -0.328 0.000 1.305 9 S CA -0.919 57.089 58.200 -0.321 0.000 1.058 9 S CB 0.752 64.005 63.200 0.088 0.000 0.899 9 S HN 0.401 nan 8.310 nan 0.000 0.493 10 P HA 0.149 nan 4.420 nan 0.000 0.245 10 P C -0.908 176.194 177.300 -0.330 0.000 1.206 10 P CA 0.410 63.217 63.100 -0.488 0.000 0.781 10 P CB 0.085 31.398 31.700 -0.644 0.000 0.994 11 Y N -0.916 119.412 120.300 0.046 0.000 2.403 11 Y HA 0.572 5.123 4.550 0.002 0.000 0.323 11 Y C 1.836 177.833 175.900 0.163 0.000 1.226 11 Y CA -1.670 56.494 58.100 0.107 0.000 1.235 11 Y CB -0.021 38.519 38.460 0.133 0.000 1.248 11 Y HN -0.240 nan 8.280 nan 0.000 0.489 12 A N 0.686 123.702 122.820 0.325 0.000 2.066 12 A HA 0.010 4.331 4.320 0.002 0.000 0.218 12 A C 0.342 178.053 177.584 0.211 0.000 1.157 12 A CA 1.182 53.349 52.037 0.216 0.000 0.670 12 A CB -0.480 18.612 19.000 0.153 0.000 0.804 12 A HN 0.746 nan 8.150 nan 0.000 0.453 13 E N -0.048 120.317 120.200 0.276 0.000 2.363 13 E HA 0.415 4.766 4.350 0.002 0.000 0.281 13 E C -1.677 175.109 176.600 0.310 0.000 0.953 13 E CA -0.801 55.719 56.400 0.200 0.000 0.778 13 E CB 0.944 30.708 29.700 0.106 0.000 1.220 13 E HN 0.523 nan 8.360 nan 0.000 0.431 14 H N 0.846 120.021 119.070 0.174 0.000 3.087 14 H HA 0.474 5.032 4.556 0.002 0.000 0.348 14 H C 0.426 175.806 175.328 0.088 0.000 1.092 14 H CA -0.250 55.905 56.048 0.179 0.000 1.285 14 H CB 1.118 31.060 29.762 0.301 0.000 1.875 14 H HN 0.982 nan 8.280 nan 0.000 0.512 15 G N 3.322 112.189 108.800 0.113 0.000 2.557 15 G HA2 -0.382 3.580 3.960 0.002 0.000 0.292 15 G HA3 -0.382 3.580 3.960 0.002 0.000 0.292 15 G C 0.558 175.442 174.900 -0.027 0.000 1.162 15 G CA 0.650 45.768 45.100 0.030 0.000 0.964 15 G HN 0.723 nan 8.290 nan 0.000 0.541 16 K N 0.491 120.846 120.400 -0.075 0.000 2.374 16 K HA 0.250 4.571 4.320 0.002 0.000 0.202 16 K C 0.686 177.222 176.600 -0.107 0.000 1.040 16 K CA -0.027 56.220 56.287 -0.067 0.000 1.085 16 K CB 0.230 32.702 32.500 -0.047 0.000 0.873 16 K HN 0.249 nan 8.250 nan 0.000 0.539 17 K N 0.975 121.250 120.400 -0.210 0.000 2.379 17 K HA 0.076 4.398 4.320 0.002 0.000 0.284 17 K C -0.955 175.540 176.600 -0.174 0.000 1.044 17 K CA 0.221 56.353 56.287 -0.259 0.000 0.974 17 K CB 1.126 33.286 32.500 -0.567 0.000 0.962 17 K HN -0.170 nan 8.250 nan 0.000 0.474 18 S N 3.482 119.134 115.700 -0.081 0.000 2.664 18 S HA 0.129 4.601 4.470 0.002 0.000 0.262 18 S C -1.144 173.459 174.600 0.005 0.000 1.229 18 S CA -0.763 57.425 58.200 -0.020 0.000 1.151 18 S CB 0.305 63.500 63.200 -0.009 0.000 1.054 18 S HN 0.721 nan 8.310 nan 0.000 0.483 19 E N 2.473 122.695 120.200 0.037 0.000 2.383 19 E HA 0.096 4.448 4.350 0.002 0.000 0.264 19 E C 0.031 176.659 176.600 0.046 0.000 1.050 19 E CA -0.269 56.163 56.400 0.052 0.000 0.896 19 E CB 0.562 30.317 29.700 0.093 0.000 0.982 19 E HN 0.625 nan 8.360 nan 0.000 0.424 20 Q N 3.316 123.138 119.800 0.036 0.000 2.286 20 Q HA 0.195 4.537 4.340 0.002 0.000 0.267 20 Q C -0.635 175.384 176.000 0.032 0.000 1.028 20 Q CA -0.573 55.247 55.803 0.028 0.000 0.901 20 Q CB 0.712 29.462 28.738 0.020 0.000 1.183 20 Q HN 0.431 nan 8.270 nan 0.000 0.392 21 V N 1.172 121.104 119.914 0.031 0.000 2.975 21 V HA 0.713 4.834 4.120 0.002 0.000 0.318 21 V C -0.938 175.165 176.094 0.015 0.000 1.077 21 V CA -0.931 61.386 62.300 0.029 0.000 1.000 21 V CB 1.928 33.775 31.823 0.040 0.000 1.066 21 V HN 0.785 nan 8.190 nan 0.000 0.452 22 K N 1.290 121.695 120.400 0.007 0.000 2.443 22 K HA 0.568 4.889 4.320 0.002 0.000 0.252 22 K C -1.079 175.517 176.600 -0.006 0.000 0.933 22 K CA -0.706 55.580 56.287 -0.002 0.000 0.792 22 K CB 1.976 34.469 32.500 -0.011 0.000 1.185 22 K HN 0.804 nan 8.250 nan 0.000 0.425 23 K N 3.767 124.164 120.400 -0.005 0.000 2.234 23 K HA 0.420 4.741 4.320 0.002 0.000 0.282 23 K C -0.447 176.144 176.600 -0.015 0.000 1.039 23 K CA -0.329 55.955 56.287 -0.006 0.000 0.928 23 K CB 0.614 33.113 32.500 -0.001 0.000 1.039 23 K HN 0.503 nan 8.250 nan 0.000 0.470 24 I N -1.556 119.002 120.570 -0.020 0.000 2.730 24 I HA 0.464 4.635 4.170 0.002 0.000 0.298 24 I C -0.718 175.386 176.117 -0.022 0.000 1.089 24 I CA -0.715 60.569 61.300 -0.027 0.000 1.041 24 I CB 2.547 40.520 38.000 -0.045 0.000 1.235 24 I HN 0.246 nan 8.210 nan 0.000 0.423 25 T N 4.623 119.165 114.554 -0.020 0.000 2.744 25 T HA 0.475 4.826 4.350 0.002 0.000 0.291 25 T C -0.190 174.499 174.700 -0.018 0.000 0.957 25 T CA -0.317 61.774 62.100 -0.015 0.000 1.002 25 T CB 1.307 70.169 68.868 -0.010 0.000 0.919 25 T HN 0.399 nan 8.240 nan 0.000 0.468 26 V N 3.777 123.682 119.914 -0.015 0.000 2.398 26 V HA 0.331 4.452 4.120 0.002 0.000 0.286 26 V C 0.304 176.394 176.094 -0.006 0.000 1.026 26 V CA -0.717 61.574 62.300 -0.015 0.000 0.868 26 V CB 1.864 33.678 31.823 -0.014 0.000 0.982 26 V HN 0.930 nan 8.190 nan 0.000 0.443 27 S N 5.963 121.660 115.700 -0.006 0.000 2.465 27 S HA 0.592 5.064 4.470 0.002 0.000 0.279 27 S C -0.324 174.279 174.600 0.004 0.000 1.201 27 S CA -0.165 58.035 58.200 -0.000 0.000 1.053 27 S CB 0.449 63.649 63.200 -0.001 0.000 0.953 27 S HN 0.643 nan 8.310 nan 0.000 0.488 28 I N 4.567 125.142 120.570 0.007 0.000 2.499 28 I HA 0.440 4.611 4.170 0.002 0.000 0.288 28 I C -2.570 173.554 176.117 0.012 0.000 1.048 28 I CA -2.590 58.717 61.300 0.012 0.000 1.062 28 I CB 1.851 39.859 38.000 0.014 0.000 1.238 28 I HN 0.393 nan 8.210 nan 0.000 0.426 29 P HA 0.041 nan 4.420 nan 0.000 0.267 29 P C 0.533 177.840 177.300 0.012 0.000 1.200 29 P CA -0.311 62.797 63.100 0.013 0.000 0.772 29 P CB 0.727 32.436 31.700 0.015 0.000 0.855 30 L N 3.314 124.543 121.223 0.010 0.000 2.012 30 L HA -0.225 4.116 4.340 0.002 0.000 0.210 30 L C 1.905 178.781 176.870 0.010 0.000 1.073 30 L CA 1.954 56.799 54.840 0.009 0.000 0.748 30 L CB -0.506 41.558 42.059 0.008 0.000 0.891 30 L HN 0.282 nan 8.230 nan 0.000 0.431 31 K N -1.045 119.361 120.400 0.010 0.000 2.147 31 K HA -0.122 4.199 4.320 0.002 0.000 0.205 31 K C 1.898 178.505 176.600 0.012 0.000 1.049 31 K CA 1.572 57.865 56.287 0.010 0.000 0.936 31 K CB -0.272 32.233 32.500 0.010 0.000 0.722 31 K HN 0.321 nan 8.250 nan 0.000 0.446 32 V N 1.380 121.303 119.914 0.015 0.000 2.453 32 V HA -0.187 3.934 4.120 0.002 0.000 0.247 32 V C 2.128 178.233 176.094 0.018 0.000 1.048 32 V CA 1.046 63.358 62.300 0.019 0.000 1.049 32 V CB -0.334 31.503 31.823 0.024 0.000 0.672 32 V HN 0.218 nan 8.190 nan 0.000 0.457 33 L N 1.413 122.646 121.223 0.016 0.000 2.131 33 L HA -0.156 4.185 4.340 0.002 0.000 0.210 33 L C 2.444 179.322 176.870 0.014 0.000 1.092 33 L CA 2.405 57.255 54.840 0.015 0.000 0.759 33 L CB -0.734 41.333 42.059 0.013 0.000 0.903 33 L HN 0.472 nan 8.230 nan 0.000 0.435 34 K N -0.142 120.265 120.400 0.012 0.000 2.097 34 K HA -0.111 4.211 4.320 0.002 0.000 0.205 34 K C 1.826 178.432 176.600 0.010 0.000 1.050 34 K CA 2.084 58.377 56.287 0.010 0.000 0.938 34 K CB -0.636 31.869 32.500 0.008 0.000 0.718 34 K HN 0.441 nan 8.250 nan 0.000 0.442 35 I N 0.501 121.078 120.570 0.011 0.000 2.252 35 I HA -0.182 3.990 4.170 0.002 0.000 0.245 35 I C 2.257 178.382 176.117 0.013 0.000 1.102 35 I CA 0.700 62.006 61.300 0.011 0.000 1.385 35 I CB -0.318 37.689 38.000 0.011 0.000 1.064 35 I HN 0.196 nan 8.210 nan 0.000 0.414 36 L N 0.544 121.778 121.223 0.017 0.000 2.017 36 L HA -0.186 4.155 4.340 0.002 0.000 0.208 36 L C 2.459 179.340 176.870 0.019 0.000 1.073 36 L CA 2.166 57.019 54.840 0.021 0.000 0.745 36 L CB -0.929 41.145 42.059 0.025 0.000 0.894 36 L HN 0.131 nan 8.230 nan 0.000 0.432 37 T N -0.580 113.984 114.554 0.016 0.000 2.746 37 T HA -0.157 4.194 4.350 0.002 0.000 0.267 37 T C 1.476 176.183 174.700 0.011 0.000 1.039 37 T CA 1.502 63.610 62.100 0.014 0.000 1.142 37 T CB -0.402 68.473 68.868 0.011 0.000 0.866 37 T HN 0.371 nan 8.240 nan 0.000 0.444 38 D N 0.637 121.043 120.400 0.010 0.000 2.117 38 D HA -0.083 4.558 4.640 0.002 0.000 0.197 38 D C 2.219 178.523 176.300 0.008 0.000 0.987 38 D CA 0.978 54.983 54.000 0.007 0.000 0.829 38 D CB -0.239 40.565 40.800 0.006 0.000 0.961 38 D HN 0.344 nan 8.370 nan 0.000 0.460 39 E N 0.477 120.683 120.200 0.010 0.000 2.152 39 E HA -0.088 4.264 4.350 0.002 0.000 0.192 39 E C 1.927 178.537 176.600 0.016 0.000 0.983 39 E CA 0.762 57.169 56.400 0.012 0.000 0.818 39 E CB 0.031 29.739 29.700 0.013 0.000 0.758 39 E HN 0.026 nan 8.360 nan 0.000 0.467 40 R N -0.121 120.390 120.500 0.018 0.000 2.075 40 R HA -0.092 4.249 4.340 0.002 0.000 0.232 40 R C 2.194 178.502 176.300 0.013 0.000 1.126 40 R CA 1.932 58.044 56.100 0.020 0.000 0.963 40 R CB -0.644 29.669 30.300 0.022 0.000 0.858 40 R HN 0.431 nan 8.270 nan 0.000 0.435 41 T N -1.947 112.612 114.554 0.009 0.000 2.985 41 T HA -0.054 4.298 4.350 0.002 0.000 0.266 41 T C 1.985 176.687 174.700 0.004 0.000 1.076 41 T CA 0.679 62.782 62.100 0.005 0.000 1.135 41 T CB -0.176 68.695 68.868 0.004 0.000 0.890 41 T HN 0.233 nan 8.240 nan 0.000 0.480 42 R N 0.863 121.366 120.500 0.005 0.000 2.075 42 R HA 0.036 4.377 4.340 0.002 0.000 0.232 42 R C 2.750 179.052 176.300 0.003 0.000 1.126 42 R CA 0.933 57.035 56.100 0.003 0.000 0.963 42 R CB -0.105 30.197 30.300 0.003 0.000 0.858 42 R HN 0.389 nan 8.270 nan 0.000 0.435 43 R N 0.146 120.650 120.500 0.007 0.000 2.066 43 R HA -0.119 4.223 4.340 0.002 0.000 0.232 43 R C 2.313 178.611 176.300 -0.003 0.000 1.131 43 R CA 1.438 57.542 56.100 0.006 0.000 0.955 43 R CB -0.220 30.089 30.300 0.016 0.000 0.851 43 R HN -0.026 nan 8.270 nan 0.000 0.432 44 K N 0.975 121.373 120.400 -0.003 0.000 2.009 44 K HA -0.126 4.195 4.320 0.002 0.000 0.210 44 K C 1.949 178.544 176.600 -0.009 0.000 1.049 44 K CA 1.761 58.043 56.287 -0.009 0.000 0.929 44 K CB -0.494 32.002 32.500 -0.006 0.000 0.714 44 K HN 0.184 nan 8.250 nan 0.000 0.440 45 V N -1.025 118.886 119.914 -0.005 0.000 2.913 45 V HA -0.008 4.114 4.120 0.002 0.000 0.260 45 V C 0.964 177.054 176.094 -0.006 0.000 1.098 45 V CA 1.755 64.052 62.300 -0.005 0.000 1.121 45 V CB -0.501 31.320 31.823 -0.003 0.000 0.714 45 V HN 0.257 nan 8.190 nan 0.000 0.487 46 N N 1.146 119.842 118.700 -0.006 0.000 2.235 46 N HA 0.119 4.860 4.740 0.002 0.000 0.209 46 N C 0.383 175.887 175.510 -0.009 0.000 1.122 46 N CA 0.367 53.413 53.050 -0.006 0.000 0.845 46 N CB -0.099 38.386 38.487 -0.003 0.000 1.004 46 N HN 0.638 nan 8.380 nan 0.000 0.499 47 N N 0.951 119.643 118.700 -0.013 0.000 2.735 47 N HA -0.169 4.573 4.740 0.002 0.000 0.248 47 N C -0.822 174.672 175.510 -0.026 0.000 1.083 47 N CA 0.367 53.405 53.050 -0.020 0.000 0.703 47 N CB -0.962 37.514 38.487 -0.017 0.000 1.005 47 N HN 0.314 nan 8.380 nan 0.000 0.550 48 L N 0.809 122.018 121.223 -0.023 0.000 2.379 48 L HA 0.393 4.734 4.340 0.002 0.000 0.269 48 L C 1.385 178.221 176.870 -0.056 0.000 1.084 48 L CA -0.587 54.239 54.840 -0.023 0.000 0.802 48 L CB 0.976 43.034 42.059 -0.000 0.000 1.175 48 L HN 0.004 nan 8.230 nan 0.000 0.448 49 R N 0.527 120.974 120.500 -0.088 0.000 2.707 49 R HA 0.167 4.508 4.340 0.002 0.000 0.270 49 R C -0.283 175.893 176.300 -0.208 0.000 1.083 49 R CA -0.593 55.354 56.100 -0.255 0.000 1.182 49 R CB 0.201 30.255 30.300 -0.410 0.000 1.084 49 R HN 0.643 nan 8.270 nan 0.000 0.528 50 H N -1.738 117.243 119.070 -0.149 0.000 2.756 50 H HA -0.149 4.409 4.556 0.002 0.000 0.315 50 H C -0.686 174.604 175.328 -0.064 0.000 1.210 50 H CA 0.649 56.590 56.048 -0.179 0.000 1.150 50 H CB -1.530 28.053 29.762 -0.298 0.000 1.463 50 H HN 0.701 nan 8.280 nan 0.000 0.427 51 A N 1.504 124.326 122.820 0.003 0.000 3.157 51 A HA 0.481 4.802 4.320 0.002 0.000 0.276 51 A C 0.929 178.527 177.584 0.024 0.000 1.524 51 A CA 0.461 52.509 52.037 0.018 0.000 1.236 51 A CB 0.072 19.069 19.000 -0.005 0.000 1.173 51 A HN 0.471 nan 8.150 nan 0.000 0.595 52 T N -3.187 111.396 114.554 0.049 0.000 2.883 52 T HA 0.357 4.708 4.350 0.002 0.000 0.301 52 T C 0.525 175.261 174.700 0.060 0.000 1.158 52 T CA -0.785 61.343 62.100 0.048 0.000 1.007 52 T CB 1.079 69.978 68.868 0.051 0.000 1.186 52 T HN 0.072 nan 8.240 nan 0.000 0.499 53 N N 1.039 119.768 118.700 0.047 0.000 2.120 53 N HA -0.082 4.659 4.740 0.002 0.000 0.188 53 N C 2.057 177.602 175.510 0.059 0.000 1.024 53 N CA 1.571 54.649 53.050 0.046 0.000 0.852 53 N CB -0.735 37.772 38.487 0.033 0.000 1.003 53 N HN 0.635 nan 8.380 nan 0.000 0.424 54 S N 1.151 116.889 115.700 0.063 0.000 2.353 54 S HA -0.133 4.339 4.470 0.002 0.000 0.222 54 S C 1.773 176.439 174.600 0.110 0.000 1.035 54 S CA 1.163 59.407 58.200 0.073 0.000 1.025 54 S CB -0.278 62.966 63.200 0.073 0.000 0.902 54 S HN 0.454 nan 8.310 nan 0.000 0.440 55 E N 0.783 121.075 120.200 0.153 0.000 2.106 55 E HA -0.053 4.298 4.350 0.002 0.000 0.192 55 E C 2.068 178.789 176.600 0.200 0.000 0.984 55 E CA 0.728 57.277 56.400 0.248 0.000 0.806 55 E CB -0.253 29.620 29.700 0.288 0.000 0.750 55 E HN 0.393 nan 8.360 nan 0.000 0.458 56 L N 0.528 121.833 121.223 0.136 0.000 2.056 56 L HA -0.178 4.163 4.340 0.002 0.000 0.207 56 L C 2.370 179.292 176.870 0.087 0.000 1.078 56 L CA 0.872 55.772 54.840 0.100 0.000 0.749 56 L CB -0.212 41.891 42.059 0.073 0.000 0.901 56 L HN 0.182 nan 8.230 nan 0.000 0.433 57 L N -1.533 119.742 121.223 0.086 0.000 2.156 57 L HA -0.214 4.128 4.340 0.002 0.000 0.208 57 L C 2.577 179.520 176.870 0.121 0.000 1.095 57 L CA 0.745 55.640 54.840 0.092 0.000 0.770 57 L CB -0.422 41.673 42.059 0.060 0.000 0.914 57 L HN 0.396 nan 8.230 nan 0.000 0.439 58 C N -0.322 119.037 119.300 0.098 0.000 2.457 58 C HA -0.090 4.371 4.460 0.002 0.000 0.278 58 C C 2.622 177.651 174.990 0.064 0.000 1.309 58 C CA 0.355 59.429 59.018 0.093 0.000 1.735 58 C CB -0.485 27.281 27.740 0.045 0.000 1.992 58 C HN 0.498 nan 8.230 nan 0.000 0.493 59 E N 1.054 121.267 120.200 0.022 0.000 2.051 59 E HA -0.165 4.187 4.350 0.002 0.000 0.192 59 E C 2.371 178.979 176.600 0.013 0.000 0.991 59 E CA 1.385 57.762 56.400 -0.039 0.000 0.799 59 E CB -0.239 29.456 29.700 -0.010 0.000 0.748 59 E HN 0.639 nan 8.360 nan 0.000 0.449 60 A N 0.899 123.759 122.820 0.068 0.000 1.877 60 A HA -0.207 4.115 4.320 0.002 0.000 0.216 60 A C 1.996 179.677 177.584 0.162 0.000 1.186 60 A CA 1.209 53.306 52.037 0.100 0.000 0.620 60 A CB -0.780 18.285 19.000 0.109 0.000 0.822 60 A HN 0.330 nan 8.150 nan 0.000 0.443 61 F N 0.559 120.556 119.950 0.079 0.000 2.095 61 F HA -0.140 4.388 4.527 0.002 0.000 0.298 61 F C 1.949 177.830 175.800 0.135 0.000 1.104 61 F CA 1.699 59.780 58.000 0.136 0.000 1.232 61 F CB -0.274 38.767 39.000 0.067 0.000 0.987 61 F HN 0.135 nan 8.300 nan 0.000 0.475 62 L N -0.817 120.396 121.223 -0.016 0.000 2.093 62 L HA -0.247 4.095 4.340 0.002 0.000 0.208 62 L C 2.695 179.455 176.870 -0.184 0.000 1.085 62 L CA 1.564 56.323 54.840 -0.136 0.000 0.755 62 L CB -1.068 40.913 42.059 -0.130 0.000 0.904 62 L HN 0.316 nan 8.230 nan 0.000 0.435 63 H N 0.371 119.308 119.070 -0.222 0.000 2.321 63 H HA -0.154 4.403 4.556 0.002 0.000 0.300 63 H C 2.103 177.277 175.328 -0.256 0.000 1.087 63 H CA 1.638 57.536 56.048 -0.249 0.000 1.319 63 H CB 0.418 30.063 29.762 -0.195 0.000 1.379 63 H HN 0.324 nan 8.280 nan 0.000 0.501 64 A N 0.195 122.842 122.820 -0.289 0.000 1.897 64 A HA -0.081 4.241 4.320 0.002 0.000 0.215 64 A C 1.883 179.028 177.584 -0.731 0.000 1.181 64 A CA 1.104 52.847 52.037 -0.491 0.000 0.620 64 A CB -0.757 18.027 19.000 -0.359 0.000 0.821 64 A HN 0.383 nan 8.150 nan 0.000 0.443 65 F N -0.441 119.224 119.950 -0.475 0.000 2.727 65 F HA 0.112 4.640 4.527 0.001 0.000 0.302 65 F C 2.160 177.795 175.800 -0.275 0.000 1.097 65 F CA 1.176 58.925 58.000 -0.418 0.000 1.330 65 F CB 0.468 39.098 39.000 -0.616 0.000 1.084 65 F HN 0.339 nan 8.300 nan 0.000 0.578 66 T N -5.164 109.299 114.554 -0.150 0.000 2.993 66 T HA 0.402 4.753 4.350 0.002 0.000 0.260 66 T C 1.622 176.311 174.700 -0.018 0.000 0.939 66 T CA 0.554 62.636 62.100 -0.029 0.000 0.886 66 T CB 0.514 69.407 68.868 0.043 0.000 1.209 66 T HN 0.252 nan 8.240 nan 0.000 0.518 67 G N 1.585 110.241 108.800 -0.239 0.000 2.157 67 G HA2 -0.276 3.685 3.960 0.002 0.000 0.248 67 G HA3 -0.276 3.685 3.960 0.002 0.000 0.248 67 G C -0.120 174.471 174.900 -0.515 0.000 0.979 67 G CA 0.245 45.160 45.100 -0.309 0.000 0.650 67 G HN 0.925 nan 8.290 nan 0.000 0.529 68 Q N 1.041 120.393 119.800 -0.745 0.000 2.289 68 Q HA 0.392 4.733 4.340 0.002 0.000 0.273 68 Q C -2.109 173.511 176.000 -0.634 0.000 1.029 68 Q CA -1.367 53.681 55.803 -1.258 0.000 0.896 68 Q CB 0.628 28.846 28.738 -0.866 0.000 1.182 68 Q HN 0.237 nan 8.270 nan 0.000 0.385 69 P HA -0.064 nan 4.420 nan 0.000 0.266 69 P C -0.842 176.321 177.300 -0.229 0.000 1.195 69 P CA 0.389 63.311 63.100 -0.297 0.000 0.768 69 P CB 0.499 32.013 31.700 -0.310 0.000 0.838 70 L N 4.973 126.074 121.223 -0.203 0.000 2.456 70 L HA 0.421 4.763 4.340 0.002 0.000 0.257 70 L C -1.678 175.124 176.870 -0.114 0.000 1.162 70 L CA -1.885 52.840 54.840 -0.192 0.000 0.808 70 L CB 0.326 42.216 42.059 -0.281 0.000 1.136 70 L HN 0.280 nan 8.230 nan 0.000 0.466 71 P HA 0.185 nan 4.420 nan 0.000 0.290 71 P C -1.673 175.619 177.300 -0.015 0.000 1.276 71 P CA -0.565 62.529 63.100 -0.011 0.000 0.808 71 P CB 1.220 32.951 31.700 0.052 0.000 0.966 72 D N 0.690 121.083 120.400 -0.012 0.000 2.432 72 D HA 0.105 4.747 4.640 0.002 0.000 0.258 72 D C 0.567 176.871 176.300 0.007 0.000 1.146 72 D CA -0.468 53.525 54.000 -0.012 0.000 1.015 72 D CB 0.247 41.036 40.800 -0.018 0.000 1.107 72 D HN 0.073 nan 8.370 nan 0.000 0.529 73 D N -0.158 120.244 120.400 0.004 0.000 2.133 73 D HA -0.192 4.449 4.640 0.002 0.000 0.195 73 D C 2.069 178.378 176.300 0.015 0.000 0.997 73 D CA 2.066 56.072 54.000 0.011 0.000 0.840 73 D CB -0.740 40.063 40.800 0.004 0.000 0.947 73 D HN 0.542 nan 8.370 nan 0.000 0.452 74 A N 1.020 123.846 122.820 0.010 0.000 1.940 74 A HA -0.202 4.119 4.320 0.002 0.000 0.219 74 A C 1.778 179.374 177.584 0.021 0.000 1.176 74 A CA 1.713 53.757 52.037 0.012 0.000 0.631 74 A CB -0.355 18.649 19.000 0.008 0.000 0.814 74 A HN 0.065 nan 8.150 nan 0.000 0.446 75 D N -0.097 120.319 120.400 0.026 0.000 2.178 75 D HA -0.057 4.584 4.640 0.002 0.000 0.202 75 D C 1.601 177.942 176.300 0.068 0.000 0.974 75 D CA 0.911 54.937 54.000 0.042 0.000 0.841 75 D CB -0.168 40.657 40.800 0.042 0.000 0.953 75 D HN 0.490 nan 8.370 nan 0.000 0.478 76 L N 0.051 121.313 121.223 0.064 0.000 2.591 76 L HA 0.122 4.464 4.340 0.002 0.000 0.228 76 L C 0.884 177.771 176.870 0.027 0.000 1.133 76 L CA -0.234 54.650 54.840 0.074 0.000 0.880 76 L CB 0.056 42.160 42.059 0.075 0.000 1.033 76 L HN -0.268 nan 8.230 nan 0.000 0.450 77 R N 0.829 121.341 120.500 0.021 0.000 2.570 77 R HA -0.008 4.334 4.340 0.002 0.000 0.277 77 R C 1.260 177.560 176.300 -0.000 0.000 1.039 77 R CA 0.259 56.363 56.100 0.006 0.000 1.065 77 R CB 0.501 30.806 30.300 0.009 0.000 0.964 77 R HN 0.031 nan 8.270 nan 0.000 0.428 78 K N 2.085 122.476 120.400 -0.014 0.000 2.211 78 K HA -0.179 4.143 4.320 0.002 0.000 0.203 78 K C 1.097 177.693 176.600 -0.007 0.000 1.050 78 K CA 1.438 57.713 56.287 -0.020 0.000 0.945 78 K CB 0.188 32.670 32.500 -0.030 0.000 0.732 78 K HN 0.527 nan 8.250 nan 0.000 0.451 79 E N 0.838 121.038 120.200 -0.001 0.000 2.007 79 E HA -0.106 4.246 4.350 0.002 0.000 0.194 79 E C 0.776 177.383 176.600 0.011 0.000 0.999 79 E CA 0.704 57.106 56.400 0.004 0.000 0.811 79 E CB -0.036 29.667 29.700 0.005 0.000 0.762 79 E HN 0.085 nan 8.360 nan 0.000 0.450 80 R N 1.658 122.167 120.500 0.015 0.000 2.583 80 R HA 0.007 4.349 4.340 0.002 0.000 0.274 80 R C -0.520 175.799 176.300 0.032 0.000 0.998 80 R CA 0.086 56.200 56.100 0.023 0.000 1.081 80 R CB 0.312 30.627 30.300 0.025 0.000 0.940 80 R HN 0.076 nan 8.270 nan 0.000 0.413 81 S N 2.437 118.160 115.700 0.039 0.000 2.573 81 S HA -0.090 4.382 4.470 0.002 0.000 0.277 81 S C -0.110 174.535 174.600 0.075 0.000 1.346 81 S CA -0.275 57.957 58.200 0.053 0.000 1.034 81 S CB 0.682 63.916 63.200 0.057 0.000 0.879 81 S HN 0.580 nan 8.310 nan 0.000 0.528 82 D N 2.137 122.596 120.400 0.098 0.000 2.455 82 D HA 0.136 4.778 4.640 0.002 0.000 0.234 82 D C 0.271 176.681 176.300 0.183 0.000 1.224 82 D CA -0.132 53.960 54.000 0.153 0.000 0.999 82 D CB -0.214 40.689 40.800 0.172 0.000 1.072 82 D HN 0.605 nan 8.370 nan 0.000 0.514 83 E N 1.605 121.885 120.200 0.133 0.000 2.440 83 E HA 0.420 4.771 4.350 0.002 0.000 0.263 83 E C 0.051 176.635 176.600 -0.026 0.000 0.938 83 E CA -1.189 55.266 56.400 0.091 0.000 0.831 83 E CB 0.683 30.428 29.700 0.075 0.000 1.456 83 E HN 0.096 nan 8.360 nan 0.000 0.427 84 I N 1.682 122.120 120.570 -0.220 0.000 2.919 84 I HA -0.045 4.127 4.170 0.002 0.000 0.303 84 I C -2.008 174.002 176.117 -0.179 0.000 1.221 84 I CA -0.980 60.044 61.300 -0.459 0.000 1.444 84 I CB -0.279 37.347 38.000 -0.623 0.000 1.331 84 I HN 0.256 nan 8.210 nan 0.000 0.572 85 P HA -0.044 nan 4.420 nan 0.000 0.264 85 P C 0.467 177.741 177.300 -0.042 0.000 1.183 85 P CA 0.041 63.117 63.100 -0.039 0.000 0.763 85 P CB 0.488 32.171 31.700 -0.029 0.000 0.807 86 E N 2.818 123.005 120.200 -0.021 0.000 2.097 86 E HA -0.235 4.117 4.350 0.002 0.000 0.196 86 E C 1.947 178.542 176.600 -0.008 0.000 1.000 86 E CA 1.987 58.379 56.400 -0.013 0.000 0.804 86 E CB -0.651 29.046 29.700 -0.004 0.000 0.740 86 E HN 0.514 nan 8.360 nan 0.000 0.454 87 A N 1.087 123.899 122.820 -0.014 0.000 1.933 87 A HA -0.059 4.263 4.320 0.002 0.000 0.218 87 A C 2.387 179.979 177.584 0.013 0.000 1.175 87 A CA 1.935 53.968 52.037 -0.007 0.000 0.628 87 A CB -0.451 18.534 19.000 -0.026 0.000 0.814 87 A HN 0.269 nan 8.150 nan 0.000 0.444 88 A N -0.283 122.533 122.820 -0.008 0.000 1.930 88 A HA -0.113 4.209 4.320 0.002 0.000 0.217 88 A C 2.101 179.769 177.584 0.140 0.000 1.175 88 A CA 1.673 53.744 52.037 0.056 0.000 0.627 88 A CB -0.354 18.634 19.000 -0.020 0.000 0.815 88 A HN 0.528 nan 8.150 nan 0.000 0.443 89 K N -0.703 119.718 120.400 0.035 0.000 2.026 89 K HA -0.174 4.148 4.320 0.002 0.000 0.208 89 K C 2.134 178.750 176.600 0.025 0.000 1.048 89 K CA 1.490 57.784 56.287 0.011 0.000 0.929 89 K CB -0.103 32.391 32.500 -0.010 0.000 0.713 89 K HN 0.401 nan 8.250 nan 0.000 0.439 90 E N 1.419 121.637 120.200 0.030 0.000 2.077 90 E HA -0.129 4.223 4.350 0.002 0.000 0.193 90 E C 1.714 178.337 176.600 0.037 0.000 0.989 90 E CA 1.210 57.625 56.400 0.026 0.000 0.800 90 E CB -0.169 29.544 29.700 0.021 0.000 0.746 90 E HN 0.251 nan 8.360 nan 0.000 0.452 91 I N -0.265 120.355 120.570 0.083 0.000 2.315 91 I HA -0.271 3.900 4.170 0.002 0.000 0.248 91 I C 2.434 178.564 176.117 0.022 0.000 1.117 91 I CA 0.996 62.358 61.300 0.104 0.000 1.404 91 I CB -0.238 37.920 38.000 0.265 0.000 1.071 91 I HN 0.187 nan 8.210 nan 0.000 0.419 92 M N -0.205 119.398 119.600 0.005 0.000 2.117 92 M HA -0.188 4.293 4.480 0.002 0.000 0.262 92 M C 2.418 178.659 176.300 -0.100 0.000 1.065 92 M CA 1.822 57.037 55.300 -0.141 0.000 1.114 92 M CB -0.336 32.165 32.600 -0.164 0.000 1.361 92 M HN 0.077 nan 8.290 nan 0.000 0.408 93 R N -0.066 120.408 120.500 -0.043 0.000 2.115 93 R HA -0.097 4.244 4.340 0.002 0.000 0.230 93 R C 1.812 178.097 176.300 -0.026 0.000 1.111 93 R CA 1.023 57.108 56.100 -0.026 0.000 0.976 93 R CB -0.203 30.093 30.300 -0.007 0.000 0.870 93 R HN 0.492 nan 8.270 nan 0.000 0.445 94 E N -0.000 120.185 120.200 -0.024 0.000 2.274 94 E HA -0.090 4.262 4.350 0.002 0.000 0.194 94 E C 1.316 177.894 176.600 -0.037 0.000 0.996 94 E CA 0.801 57.189 56.400 -0.021 0.000 0.840 94 E CB 0.176 29.871 29.700 -0.009 0.000 0.772 94 E HN 0.285 nan 8.360 nan 0.000 0.491 95 M N -0.921 118.641 119.600 -0.063 0.000 2.383 95 M HA 0.170 4.652 4.480 0.002 0.000 0.247 95 M C 0.766 177.022 176.300 -0.073 0.000 1.117 95 M CA 0.177 55.427 55.300 -0.083 0.000 0.995 95 M CB 1.233 33.748 32.600 -0.142 0.000 1.480 95 M HN 0.203 nan 8.290 nan 0.000 0.485 96 G N 1.846 110.615 108.800 -0.052 0.000 2.136 96 G HA2 -0.232 3.729 3.960 0.002 0.000 0.242 96 G HA3 -0.232 3.729 3.960 0.002 0.000 0.242 96 G C -0.047 174.837 174.900 -0.027 0.000 0.989 96 G CA -0.233 44.848 45.100 -0.031 0.000 0.682 96 G HN 0.488 nan 8.290 nan 0.000 0.522 97 I N 0.717 121.253 120.570 -0.057 0.000 2.339 97 I HA 0.217 4.388 4.170 0.002 0.000 0.290 97 I C 0.450 176.561 176.117 -0.010 0.000 0.994 97 I CA -0.649 60.623 61.300 -0.046 0.000 1.191 97 I CB 1.502 39.386 38.000 -0.194 0.000 1.343 97 I HN 0.177 nan 8.210 nan 0.000 0.458 98 N N 8.619 127.358 118.700 0.065 0.000 2.405 98 N HA 0.151 4.893 4.740 0.002 0.000 0.260 98 N C -1.426 174.160 175.510 0.128 0.000 1.152 98 N CA -1.393 51.704 53.050 0.080 0.000 0.948 98 N CB 1.085 39.625 38.487 0.090 0.000 1.111 98 N HN 0.399 nan 8.380 nan 0.000 0.485 99 P HA -0.138 nan 4.420 nan 0.000 0.221 99 P C 0.230 177.625 177.300 0.159 0.000 1.150 99 P CA 1.129 64.287 63.100 0.097 0.000 0.800 99 P CB 0.353 32.063 31.700 0.016 0.000 0.787 100 E N 0.060 120.330 120.200 0.118 0.000 2.268 100 E HA -0.074 4.278 4.350 0.002 0.000 0.195 100 E C 1.692 178.368 176.600 0.126 0.000 0.995 100 E CA 1.649 58.113 56.400 0.107 0.000 0.836 100 E CB -1.024 28.718 29.700 0.071 0.000 0.763 100 E HN 0.463 nan 8.360 nan 0.000 0.491 101 T N -3.726 110.921 114.554 0.155 0.000 3.044 101 T HA 0.017 4.368 4.350 0.002 0.000 0.260 101 T C 0.444 175.248 174.700 0.174 0.000 1.019 101 T CA -0.611 61.567 62.100 0.131 0.000 0.921 101 T CB -0.184 68.742 68.868 0.095 0.000 1.053 101 T HN 0.172 nan 8.240 nan 0.000 0.533 102 W N 3.146 124.496 121.300 0.083 0.000 2.264 102 W HA 0.265 4.926 4.660 0.002 0.000 0.331 102 W C -0.940 175.692 176.519 0.189 0.000 1.364 102 W CA 0.185 57.610 57.345 0.132 0.000 1.253 102 W CB 0.340 29.889 29.460 0.148 0.000 1.215 102 W HN 0.309 nan 8.180 nan 0.000 0.561 103 E N 5.947 125.847 120.200 -0.500 0.000 2.158 103 E HA 0.233 4.585 4.350 0.002 0.000 0.271 103 E C -1.044 175.390 176.600 -0.276 0.000 0.911 103 E CA -0.579 55.626 56.400 -0.325 0.000 0.767 103 E CB 1.654 31.190 29.700 -0.273 0.000 1.120 103 E HN 0.373 nan 8.360 nan 0.000 0.405 104 Y N 0.000 120.292 120.300 -0.013 0.000 2.660 104 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 104 Y CA 0.000 58.181 58.100 0.135 0.000 1.940 104 Y CB 0.000 38.652 38.460 0.320 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758