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 1mjo_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 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 2 E N -0.782 119.426 120.200 0.013 0.000 2.070 2 E HA -0.152 4.199 4.350 0.000 0.000 0.197 2 E C 0.070 176.737 176.600 0.112 0.000 1.004 2 E CA 2.036 58.459 56.400 0.039 0.000 0.805 2 E CB 0.008 29.737 29.700 0.049 0.000 0.744 2 E HN 0.614 nan 8.360 nan 0.000 0.451 3 W N 0.832 122.083 121.300 -0.081 0.000 2.781 3 W HA 0.219 4.879 4.660 0.000 0.000 0.333 3 W C 1.188 177.657 176.519 -0.083 0.000 1.047 3 W CA -0.394 56.898 57.345 -0.088 0.000 1.236 3 W CB 1.063 30.475 29.460 -0.080 0.000 1.394 3 W HN -0.100 nan 8.180 nan 0.000 0.466 4 S N 3.226 118.564 115.700 -0.602 0.000 2.420 4 S HA 0.010 4.480 4.470 0.000 0.000 0.237 4 S C 1.660 175.654 174.600 -1.010 0.000 1.023 4 S CA 1.620 59.439 58.200 -0.634 0.000 0.991 4 S CB -0.615 62.340 63.200 -0.408 0.000 0.792 4 S HN 1.923 nan 8.310 nan 0.000 0.488 5 G N 0.590 108.108 108.800 -2.138 0.000 2.175 5 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 5 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 5 G C -0.145 173.889 174.900 -1.443 0.000 0.982 5 G CA 0.162 44.012 45.100 -2.082 0.000 0.641 5 G HN 0.613 nan 8.290 nan 0.000 0.527 6 E N 0.584 120.157 120.200 -1.044 0.000 1.892 6 E HA 0.320 4.670 4.350 0.000 0.000 0.271 6 E C 0.035 176.651 176.600 0.027 0.000 1.146 6 E CA -0.867 55.181 56.400 -0.586 0.000 1.096 6 E CB 0.058 29.702 29.700 -0.093 0.000 1.155 6 E HN 0.447 nan 8.360 nan 0.000 0.458 7 Y N 2.462 122.683 120.300 -0.131 0.000 2.810 7 Y HA -0.061 4.489 4.550 0.000 0.000 0.332 7 Y C -0.249 175.966 175.900 0.525 0.000 1.243 7 Y CA 0.650 58.966 58.100 0.359 0.000 1.537 7 Y CB 0.262 38.821 38.460 0.166 0.000 1.265 7 Y HN 0.311 nan 8.280 nan 0.000 0.572 8 I N 5.712 126.109 120.570 -0.289 0.000 2.436 8 I HA 0.151 4.321 4.170 0.000 0.000 0.289 8 I C -0.212 175.491 176.117 -0.690 0.000 1.010 8 I CA -0.734 60.452 61.300 -0.190 0.000 1.098 8 I CB 1.741 39.710 38.000 -0.051 0.000 1.266 8 I HN 0.511 nan 8.210 nan 0.000 0.434 9 S N 6.832 122.350 115.700 -0.303 0.000 2.528 9 S HA 0.287 4.757 4.470 0.000 0.000 0.277 9 S C -1.602 172.812 174.600 -0.311 0.000 1.297 9 S CA -1.093 56.951 58.200 -0.260 0.000 1.052 9 S CB 0.792 64.131 63.200 0.232 0.000 0.917 9 S HN 0.402 nan 8.310 nan 0.000 0.492 10 P HA 0.157 nan 4.420 nan 0.000 0.249 10 P C -0.982 176.001 177.300 -0.528 0.000 1.229 10 P CA 0.519 63.250 63.100 -0.615 0.000 0.788 10 P CB -0.022 31.182 31.700 -0.826 0.000 1.072 11 Y N -0.286 120.028 120.300 0.024 0.000 2.621 11 Y HA 0.702 5.253 4.550 0.000 0.000 0.334 11 Y C 0.528 176.495 175.900 0.112 0.000 1.074 11 Y CA -2.167 55.976 58.100 0.070 0.000 1.149 11 Y CB 0.549 39.066 38.460 0.094 0.000 1.302 11 Y HN -0.251 nan 8.280 nan 0.000 0.501 12 A N 0.271 123.267 122.820 0.294 0.000 2.312 12 A HA 0.483 4.803 4.320 0.000 0.000 0.328 12 A C -0.556 177.163 177.584 0.225 0.000 1.158 12 A CA -0.890 51.273 52.037 0.210 0.000 0.821 12 A CB 0.227 19.321 19.000 0.157 0.000 1.170 12 A HN 0.814 nan 8.150 nan 0.000 0.490 13 E N 1.332 121.647 120.200 0.191 0.000 2.465 13 E HA 0.023 4.373 4.350 0.000 0.000 0.260 13 E C -0.297 176.424 176.600 0.203 0.000 0.980 13 E CA 0.265 56.775 56.400 0.183 0.000 0.927 13 E CB 0.242 30.017 29.700 0.124 0.000 0.934 13 E HN 0.663 nan 8.360 nan 0.000 0.459 14 H N 1.398 120.516 119.070 0.080 0.000 2.852 14 H HA 0.099 4.655 4.556 0.000 0.000 0.362 14 H C 1.392 176.744 175.328 0.039 0.000 1.122 14 H CA 1.182 57.262 56.048 0.053 0.000 1.419 14 H CB 0.714 30.498 29.762 0.038 0.000 1.401 14 H HN 0.659 nan 8.280 nan 0.000 0.609 15 G N 3.714 112.324 108.800 -0.317 0.000 2.458 15 G HA2 -0.319 3.641 3.960 0.000 0.000 0.237 15 G HA3 -0.319 3.641 3.960 0.000 0.000 0.237 15 G C 0.674 175.530 174.900 -0.074 0.000 1.113 15 G CA 0.601 45.545 45.100 -0.260 0.000 0.655 15 G HN 0.618 nan 8.290 nan 0.000 0.513 16 K N 0.743 121.143 120.400 0.001 0.000 2.827 16 K HA 0.297 4.617 4.320 0.000 0.000 0.222 16 K C 1.283 177.919 176.600 0.060 0.000 1.114 16 K CA -0.326 55.978 56.287 0.029 0.000 1.206 16 K CB 0.431 32.954 32.500 0.039 0.000 1.035 16 K HN 0.188 nan 8.250 nan 0.000 0.464 17 K N 0.289 120.732 120.400 0.071 0.000 2.243 17 K HA 0.043 4.363 4.320 0.000 0.000 0.201 17 K C 1.555 178.191 176.600 0.061 0.000 1.051 17 K CA 0.674 57.018 56.287 0.094 0.000 0.970 17 K CB 0.311 32.891 32.500 0.133 0.000 0.755 17 K HN -0.003 nan 8.250 nan 0.000 0.465 18 S N 1.484 117.208 115.700 0.039 0.000 2.436 18 S HA -0.058 4.412 4.470 0.000 0.000 0.228 18 S C 1.648 176.262 174.600 0.023 0.000 1.014 18 S CA 0.908 59.124 58.200 0.027 0.000 0.950 18 S CB 0.126 63.336 63.200 0.016 0.000 0.784 18 S HN 0.388 nan 8.310 nan 0.000 0.504 19 E N 1.437 121.652 120.200 0.025 0.000 2.042 19 E HA -0.057 4.293 4.350 0.000 0.000 0.189 19 E C 1.583 178.199 176.600 0.026 0.000 0.974 19 E CA 0.673 57.086 56.400 0.021 0.000 0.806 19 E CB -0.194 29.517 29.700 0.018 0.000 0.769 19 E HN 0.485 nan 8.360 nan 0.000 0.451 20 Q N 0.731 120.554 119.800 0.038 0.000 2.403 20 Q HA 0.142 4.482 4.340 0.000 0.000 0.203 20 Q C -0.443 175.583 176.000 0.044 0.000 0.932 20 Q CA 0.039 55.867 55.803 0.043 0.000 0.945 20 Q CB 0.977 29.750 28.738 0.059 0.000 1.045 20 Q HN -0.005 nan 8.270 nan 0.000 0.511 21 V N 1.461 121.400 119.914 0.042 0.000 2.495 21 V HA 0.310 4.430 4.120 0.000 0.000 0.298 21 V C -0.236 175.872 176.094 0.023 0.000 1.031 21 V CA -0.875 61.448 62.300 0.039 0.000 0.871 21 V CB 1.842 33.698 31.823 0.055 0.000 0.988 21 V HN 0.025 nan 8.190 nan 0.000 0.432 22 K N 3.703 124.111 120.400 0.012 0.000 2.156 22 K HA 0.609 4.929 4.320 0.000 0.000 0.250 22 K C -0.757 175.842 176.600 -0.001 0.000 0.955 22 K CA -0.885 55.403 56.287 0.001 0.000 0.855 22 K CB 1.896 34.389 32.500 -0.012 0.000 1.101 22 K HN 0.452 nan 8.250 nan 0.000 0.434 23 K N 2.537 122.935 120.400 -0.003 0.000 2.206 23 K HA 0.508 4.828 4.320 0.000 0.000 0.264 23 K C 0.383 176.974 176.600 -0.015 0.000 0.967 23 K CA -0.598 55.687 56.287 -0.005 0.000 0.844 23 K CB 1.092 33.592 32.500 0.000 0.000 1.099 23 K HN 0.636 nan 8.250 nan 0.000 0.441 24 I N -1.859 118.699 120.570 -0.021 0.000 2.689 24 I HA 0.408 4.578 4.170 0.000 0.000 0.299 24 I C -0.415 175.687 176.117 -0.024 0.000 1.059 24 I CA -0.793 60.489 61.300 -0.029 0.000 1.055 24 I CB 2.253 40.224 38.000 -0.048 0.000 1.243 24 I HN 0.171 nan 8.210 nan 0.000 0.425 25 T N 4.631 119.172 114.554 -0.023 0.000 2.728 25 T HA 0.449 4.799 4.350 0.000 0.000 0.296 25 T C -0.131 174.556 174.700 -0.023 0.000 0.940 25 T CA -0.286 61.803 62.100 -0.018 0.000 1.013 25 T CB 0.959 69.818 68.868 -0.014 0.000 0.912 25 T HN 0.383 nan 8.240 nan 0.000 0.484 26 V N 3.775 123.677 119.914 -0.020 0.000 2.459 26 V HA 0.374 4.494 4.120 0.000 0.000 0.295 26 V C 0.288 176.373 176.094 -0.014 0.000 1.029 26 V CA -0.785 61.502 62.300 -0.022 0.000 0.874 26 V CB 1.960 33.768 31.823 -0.025 0.000 0.985 26 V HN 0.886 nan 8.190 nan 0.000 0.438 27 S N 5.666 121.358 115.700 -0.013 0.000 2.513 27 S HA 0.688 5.158 4.470 0.000 0.000 0.276 27 S C -0.369 174.229 174.600 -0.004 0.000 1.254 27 S CA -0.250 57.946 58.200 -0.007 0.000 1.053 27 S CB 0.721 63.916 63.200 -0.007 0.000 0.958 27 S HN 0.663 nan 8.310 nan 0.000 0.491 28 I N 3.901 124.471 120.570 -0.001 0.000 2.644 28 I HA 0.431 4.601 4.170 0.000 0.000 0.291 28 I C -2.675 173.445 176.117 0.004 0.000 1.180 28 I CA -2.524 58.777 61.300 0.003 0.000 1.040 28 I CB 2.077 40.079 38.000 0.004 0.000 1.255 28 I HN 0.407 nan 8.210 nan 0.000 0.422 29 P HA 0.216 nan 4.420 nan 0.000 0.268 29 P C 0.758 178.062 177.300 0.006 0.000 1.205 29 P CA -0.307 62.797 63.100 0.006 0.000 0.771 29 P CB 0.801 32.505 31.700 0.007 0.000 0.858 30 L N 1.486 122.712 121.223 0.005 0.000 2.042 30 L HA -0.234 4.106 4.340 0.000 0.000 0.210 30 L C 2.178 179.052 176.870 0.006 0.000 1.076 30 L CA 1.653 56.496 54.840 0.005 0.000 0.749 30 L CB -0.573 41.489 42.059 0.004 0.000 0.893 30 L HN 0.459 nan 8.230 nan 0.000 0.432 31 K N -0.343 120.060 120.400 0.006 0.000 2.103 31 K HA -0.145 4.175 4.320 0.000 0.000 0.207 31 K C 2.022 178.627 176.600 0.007 0.000 1.048 31 K CA 1.352 57.643 56.287 0.006 0.000 0.930 31 K CB -0.320 32.183 32.500 0.006 0.000 0.716 31 K HN 0.215 nan 8.250 nan 0.000 0.444 32 V N 1.552 121.471 119.914 0.009 0.000 2.407 32 V HA -0.186 3.934 4.120 0.000 0.000 0.245 32 V C 2.224 178.324 176.094 0.010 0.000 1.041 32 V CA 1.004 63.311 62.300 0.011 0.000 1.040 32 V CB -0.387 31.444 31.823 0.013 0.000 0.671 32 V HN 0.187 nan 8.190 nan 0.000 0.455 33 L N 0.801 122.029 121.223 0.009 0.000 2.079 33 L HA -0.184 4.156 4.340 0.000 0.000 0.210 33 L C 2.398 179.273 176.870 0.008 0.000 1.081 33 L CA 2.193 57.038 54.840 0.009 0.000 0.752 33 L CB -0.783 41.280 42.059 0.007 0.000 0.896 33 L HN 0.325 nan 8.230 nan 0.000 0.433 34 K N -0.320 120.084 120.400 0.007 0.000 2.026 34 K HA -0.171 4.149 4.320 0.000 0.000 0.208 34 K C 2.080 178.684 176.600 0.007 0.000 1.048 34 K CA 2.029 58.319 56.287 0.006 0.000 0.929 34 K CB -0.269 32.234 32.500 0.005 0.000 0.713 34 K HN 0.438 nan 8.250 nan 0.000 0.439 35 I N 1.186 121.760 120.570 0.007 0.000 2.226 35 I HA -0.260 3.910 4.170 0.000 0.000 0.245 35 I C 2.371 178.493 176.117 0.009 0.000 1.100 35 I CA 0.558 61.862 61.300 0.007 0.000 1.374 35 I CB -0.290 37.714 38.000 0.008 0.000 1.057 35 I HN 0.228 nan 8.210 nan 0.000 0.413 36 L N 0.460 121.689 121.223 0.011 0.000 1.994 36 L HA -0.194 4.146 4.340 0.000 0.000 0.208 36 L C 2.475 179.353 176.870 0.014 0.000 1.071 36 L CA 2.213 57.061 54.840 0.014 0.000 0.745 36 L CB -1.031 41.038 42.059 0.016 0.000 0.892 36 L HN 0.146 nan 8.230 nan 0.000 0.431 37 T N -0.475 114.086 114.554 0.012 0.000 2.746 37 T HA -0.161 4.189 4.350 0.000 0.000 0.267 37 T C 1.508 176.213 174.700 0.009 0.000 1.039 37 T CA 1.507 63.613 62.100 0.011 0.000 1.142 37 T CB -0.422 68.451 68.868 0.009 0.000 0.866 37 T HN 0.388 nan 8.240 nan 0.000 0.444 38 D N 0.602 121.006 120.400 0.007 0.000 2.144 38 D HA -0.073 4.567 4.640 0.000 0.000 0.199 38 D C 2.209 178.512 176.300 0.006 0.000 0.984 38 D CA 0.911 54.915 54.000 0.005 0.000 0.834 38 D CB -0.240 40.562 40.800 0.004 0.000 0.955 38 D HN 0.377 nan 8.370 nan 0.000 0.465 39 E N 0.808 121.012 120.200 0.007 0.000 2.152 39 E HA -0.108 4.242 4.350 0.000 0.000 0.192 39 E C 1.975 178.582 176.600 0.012 0.000 0.983 39 E CA 0.715 57.119 56.400 0.008 0.000 0.818 39 E CB 0.006 29.710 29.700 0.007 0.000 0.758 39 E HN 0.133 nan 8.360 nan 0.000 0.467 40 R N -0.508 120.001 120.500 0.015 0.000 2.075 40 R HA -0.094 4.246 4.340 0.000 0.000 0.232 40 R C 1.898 178.204 176.300 0.010 0.000 1.126 40 R CA 1.896 58.007 56.100 0.017 0.000 0.963 40 R CB -0.505 29.806 30.300 0.019 0.000 0.858 40 R HN 0.184 nan 8.270 nan 0.000 0.435 41 T N 0.737 115.296 114.554 0.007 0.000 2.720 41 T HA -0.165 4.185 4.350 0.000 0.000 0.268 41 T C 1.779 176.480 174.700 0.002 0.000 1.037 41 T CA 1.486 63.588 62.100 0.003 0.000 1.144 41 T CB -0.263 68.606 68.868 0.003 0.000 0.864 41 T HN 0.323 nan 8.240 nan 0.000 0.444 42 R N 0.622 121.124 120.500 0.003 0.000 2.105 42 R HA -0.054 4.286 4.340 0.000 0.000 0.239 42 R C 2.641 178.942 176.300 0.001 0.000 1.135 42 R CA 1.331 57.432 56.100 0.001 0.000 0.967 42 R CB -0.060 30.240 30.300 0.001 0.000 0.861 42 R HN 0.319 nan 8.270 nan 0.000 0.442 43 R N 0.014 120.516 120.500 0.004 0.000 2.066 43 R HA -0.132 4.208 4.340 0.000 0.000 0.232 43 R C 2.281 178.577 176.300 -0.006 0.000 1.131 43 R CA 1.522 57.624 56.100 0.004 0.000 0.955 43 R CB -0.191 30.118 30.300 0.015 0.000 0.851 43 R HN -0.055 nan 8.270 nan 0.000 0.432 44 K N 0.926 121.322 120.400 -0.006 0.000 2.009 44 K HA -0.116 4.204 4.320 0.000 0.000 0.210 44 K C 1.720 178.312 176.600 -0.012 0.000 1.049 44 K CA 1.854 58.134 56.287 -0.012 0.000 0.929 44 K CB -0.502 31.993 32.500 -0.009 0.000 0.714 44 K HN 0.189 nan 8.250 nan 0.000 0.440 45 V N -1.231 118.678 119.914 -0.008 0.000 3.541 45 V HA 0.072 4.192 4.120 0.000 0.000 0.272 45 V C 0.306 176.395 176.094 -0.008 0.000 1.215 45 V CA 1.489 63.785 62.300 -0.008 0.000 1.176 45 V CB -0.941 30.879 31.823 -0.005 0.000 0.854 45 V HN 0.250 nan 8.190 nan 0.000 0.496 46 N N 0.574 119.268 118.700 -0.010 0.000 2.197 46 N HA 0.261 5.001 4.740 0.000 0.000 0.228 46 N C 0.078 175.579 175.510 -0.014 0.000 1.212 46 N CA -0.052 52.992 53.050 -0.010 0.000 0.883 46 N CB 0.227 38.710 38.487 -0.007 0.000 1.107 46 N HN 0.356 nan 8.380 nan 0.000 0.519 47 N N 0.811 119.499 118.700 -0.019 0.000 2.740 47 N HA -0.172 4.568 4.740 0.000 0.000 0.248 47 N C -1.211 174.278 175.510 -0.034 0.000 1.062 47 N CA 0.826 53.860 53.050 -0.028 0.000 0.704 47 N CB -1.168 37.304 38.487 -0.024 0.000 0.968 47 N HN 0.372 nan 8.380 nan 0.000 0.547 48 L N 0.533 121.737 121.223 -0.032 0.000 2.322 48 L HA 0.414 4.754 4.340 0.000 0.000 0.279 48 L C 1.295 178.126 176.870 -0.065 0.000 1.036 48 L CA -0.807 54.014 54.840 -0.032 0.000 0.807 48 L CB 1.256 43.311 42.059 -0.006 0.000 1.226 48 L HN -0.069 nan 8.230 nan 0.000 0.433 49 R N 1.103 121.535 120.500 -0.114 0.000 2.801 49 R HA 0.136 4.476 4.340 0.000 0.000 0.273 49 R C -0.069 176.097 176.300 -0.224 0.000 1.080 49 R CA -0.600 55.326 56.100 -0.289 0.000 1.197 49 R CB -0.006 29.982 30.300 -0.521 0.000 1.109 49 R HN 0.641 nan 8.270 nan 0.000 0.535 50 H N -2.095 116.882 119.070 -0.154 0.000 2.770 50 H HA -0.152 4.404 4.556 0.000 0.000 0.309 50 H C -0.502 174.801 175.328 -0.041 0.000 1.206 50 H CA 0.623 56.587 56.048 -0.139 0.000 1.147 50 H CB -1.660 28.001 29.762 -0.168 0.000 1.422 50 H HN 0.735 nan 8.280 nan 0.000 0.420 51 A N 1.502 124.328 122.820 0.009 0.000 3.118 51 A HA 0.427 4.747 4.320 0.000 0.000 0.256 51 A C 1.049 178.647 177.584 0.024 0.000 1.667 51 A CA 0.553 52.602 52.037 0.019 0.000 1.338 51 A CB -0.136 18.859 19.000 -0.010 0.000 1.127 51 A HN 0.485 nan 8.150 nan 0.000 0.634 52 T N -3.370 111.215 114.554 0.051 0.000 2.903 52 T HA 0.370 4.720 4.350 0.000 0.000 0.299 52 T C 0.517 175.250 174.700 0.055 0.000 1.093 52 T CA -0.761 61.367 62.100 0.046 0.000 1.002 52 T CB 1.163 70.061 68.868 0.050 0.000 1.127 52 T HN 0.077 nan 8.240 nan 0.000 0.488 53 N N 1.104 119.828 118.700 0.041 0.000 2.120 53 N HA -0.055 4.685 4.740 0.000 0.000 0.188 53 N C 2.057 177.594 175.510 0.046 0.000 1.024 53 N CA 1.443 54.515 53.050 0.038 0.000 0.852 53 N CB -0.648 37.855 38.487 0.026 0.000 1.003 53 N HN 0.644 nan 8.380 nan 0.000 0.424 54 S N 0.978 116.707 115.700 0.049 0.000 2.359 54 S HA -0.138 4.332 4.470 0.000 0.000 0.224 54 S C 1.761 176.407 174.600 0.076 0.000 1.035 54 S CA 1.137 59.368 58.200 0.052 0.000 1.018 54 S CB -0.262 62.969 63.200 0.053 0.000 0.876 54 S HN 0.440 nan 8.310 nan 0.000 0.448 55 E N 0.763 121.033 120.200 0.118 0.000 2.077 55 E HA -0.087 4.263 4.350 0.000 0.000 0.193 55 E C 2.090 178.769 176.600 0.131 0.000 0.989 55 E CA 0.849 57.361 56.400 0.186 0.000 0.800 55 E CB -0.274 29.598 29.700 0.287 0.000 0.746 55 E HN 0.373 nan 8.360 nan 0.000 0.452 56 L N 0.646 121.929 121.223 0.099 0.000 2.042 56 L HA -0.226 4.114 4.340 0.000 0.000 0.210 56 L C 2.383 179.282 176.870 0.048 0.000 1.076 56 L CA 0.973 55.852 54.840 0.064 0.000 0.749 56 L CB -0.262 41.827 42.059 0.050 0.000 0.893 56 L HN 0.198 nan 8.230 nan 0.000 0.432 57 L N -1.597 119.656 121.223 0.050 0.000 2.056 57 L HA -0.244 4.096 4.340 0.000 0.000 0.207 57 L C 2.664 179.574 176.870 0.067 0.000 1.078 57 L CA 1.010 55.881 54.840 0.052 0.000 0.749 57 L CB -0.580 41.499 42.059 0.033 0.000 0.901 57 L HN 0.417 nan 8.230 nan 0.000 0.433 58 C N 0.049 119.375 119.300 0.044 0.000 2.446 58 C HA -0.127 4.334 4.460 0.000 0.000 0.277 58 C C 2.629 177.616 174.990 -0.006 0.000 1.275 58 C CA 0.601 59.635 59.018 0.028 0.000 1.727 58 C CB -0.665 27.067 27.740 -0.013 0.000 2.010 58 C HN 0.519 nan 8.230 nan 0.000 0.486 59 E N 1.210 121.373 120.200 -0.061 0.000 2.051 59 E HA -0.158 4.192 4.350 0.000 0.000 0.192 59 E C 2.377 178.958 176.600 -0.032 0.000 0.991 59 E CA 1.425 57.756 56.400 -0.116 0.000 0.799 59 E CB -0.322 29.319 29.700 -0.099 0.000 0.748 59 E HN 0.640 nan 8.360 nan 0.000 0.449 60 A N 0.998 123.830 122.820 0.021 0.000 1.908 60 A HA -0.210 4.110 4.320 0.000 0.000 0.218 60 A C 2.024 179.677 177.584 0.116 0.000 1.181 60 A CA 1.287 53.364 52.037 0.067 0.000 0.627 60 A CB -0.756 18.285 19.000 0.069 0.000 0.818 60 A HN 0.348 nan 8.150 nan 0.000 0.445 61 F N 0.617 120.570 119.950 0.004 0.000 2.102 61 F HA -0.122 4.405 4.527 0.000 0.000 0.298 61 F C 1.881 177.699 175.800 0.029 0.000 1.105 61 F CA 1.667 59.673 58.000 0.009 0.000 1.239 61 F CB -0.327 38.652 39.000 -0.035 0.000 0.991 61 F HN 0.138 nan 8.300 nan 0.000 0.474 62 L N -0.521 120.597 121.223 -0.174 0.000 2.093 62 L HA -0.222 4.118 4.340 0.000 0.000 0.208 62 L C 2.549 179.286 176.870 -0.221 0.000 1.085 62 L CA 1.682 56.374 54.840 -0.248 0.000 0.755 62 L CB -1.089 40.875 42.059 -0.158 0.000 0.904 62 L HN 0.286 nan 8.230 nan 0.000 0.435 63 H N 0.299 119.222 119.070 -0.245 0.000 2.321 63 H HA -0.142 4.414 4.556 0.000 0.000 0.300 63 H C 2.130 177.332 175.328 -0.210 0.000 1.087 63 H CA 1.726 57.628 56.048 -0.243 0.000 1.319 63 H CB 0.057 29.707 29.762 -0.187 0.000 1.379 63 H HN 0.243 nan 8.280 nan 0.000 0.501 64 A N -0.177 122.481 122.820 -0.269 0.000 1.902 64 A HA -0.116 4.204 4.320 0.000 0.000 0.217 64 A C 2.352 179.764 177.584 -0.288 0.000 1.181 64 A CA 1.439 53.307 52.037 -0.281 0.000 0.623 64 A CB -1.164 17.777 19.000 -0.098 0.000 0.818 64 A HN 0.543 nan 8.150 nan 0.000 0.443 65 F N 1.130 120.754 119.950 -0.543 0.000 2.163 65 F HA -0.086 4.441 4.527 0.000 0.000 0.297 65 F C 2.629 178.264 175.800 -0.276 0.000 1.094 65 F CA 2.210 59.925 58.000 -0.474 0.000 1.290 65 F CB -0.072 38.458 39.000 -0.784 0.000 1.017 65 F HN 0.333 nan 8.300 nan 0.000 0.483 66 T N -3.923 110.528 114.554 -0.171 0.000 2.990 66 T HA 0.364 4.714 4.350 0.000 0.000 0.250 66 T C 1.628 176.289 174.700 -0.065 0.000 1.041 66 T CA 0.586 62.646 62.100 -0.068 0.000 1.010 66 T CB 0.263 69.209 68.868 0.130 0.000 1.003 66 T HN 0.519 nan 8.240 nan 0.000 0.499 67 G N 1.251 109.877 108.800 -0.290 0.000 2.176 67 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 67 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 67 G C -0.084 174.498 174.900 -0.531 0.000 0.979 67 G CA 0.202 45.102 45.100 -0.333 0.000 0.641 67 G HN 0.897 nan 8.290 nan 0.000 0.530 68 Q N 1.272 120.574 119.800 -0.829 0.000 2.286 68 Q HA 0.331 4.671 4.340 0.000 0.000 0.290 68 Q C -2.060 173.585 176.000 -0.591 0.000 1.049 68 Q CA -0.967 54.023 55.803 -1.355 0.000 0.923 68 Q CB 0.555 28.780 28.738 -0.856 0.000 1.183 68 Q HN 0.273 nan 8.270 nan 0.000 0.383 69 P HA -0.020 nan 4.420 nan 0.000 0.268 69 P C -0.852 176.332 177.300 -0.194 0.000 1.205 69 P CA 0.226 63.186 63.100 -0.234 0.000 0.771 69 P CB 0.503 32.073 31.700 -0.217 0.000 0.858 70 L N 4.821 125.907 121.223 -0.228 0.000 2.436 70 L HA 0.358 4.698 4.340 0.000 0.000 0.265 70 L C -1.651 175.139 176.870 -0.132 0.000 1.168 70 L CA -1.867 52.830 54.840 -0.237 0.000 0.815 70 L CB 0.086 41.923 42.059 -0.370 0.000 1.109 70 L HN 0.283 nan 8.230 nan 0.000 0.462 71 P HA 0.131 nan 4.420 nan 0.000 0.280 71 P C -1.489 175.793 177.300 -0.030 0.000 1.244 71 P CA -0.529 62.554 63.100 -0.028 0.000 0.784 71 P CB 0.944 32.661 31.700 0.029 0.000 0.913 72 D N 1.307 121.694 120.400 -0.022 0.000 2.506 72 D HA 0.088 4.728 4.640 0.000 0.000 0.272 72 D C 0.544 176.843 176.300 -0.001 0.000 1.214 72 D CA -0.325 53.663 54.000 -0.020 0.000 1.067 72 D CB 0.037 40.824 40.800 -0.022 0.000 1.117 72 D HN 0.095 nan 8.370 nan 0.000 0.578 73 D N -0.344 120.055 120.400 -0.002 0.000 2.117 73 D HA -0.113 4.527 4.640 0.000 0.000 0.197 73 D C 1.960 178.265 176.300 0.008 0.000 0.987 73 D CA 2.254 56.257 54.000 0.005 0.000 0.829 73 D CB -0.691 40.109 40.800 -0.000 0.000 0.961 73 D HN 0.551 nan 8.370 nan 0.000 0.460 74 A N 1.108 123.930 122.820 0.004 0.000 1.978 74 A HA -0.202 4.118 4.320 0.000 0.000 0.220 74 A C 1.786 179.377 177.584 0.011 0.000 1.170 74 A CA 1.683 53.723 52.037 0.005 0.000 0.636 74 A CB -0.379 18.622 19.000 0.002 0.000 0.810 74 A HN 0.065 nan 8.150 nan 0.000 0.448 75 D N -0.151 120.258 120.400 0.014 0.000 2.219 75 D HA -0.063 4.577 4.640 0.000 0.000 0.205 75 D C 1.615 177.946 176.300 0.052 0.000 0.970 75 D CA 0.856 54.871 54.000 0.026 0.000 0.851 75 D CB -0.153 40.659 40.800 0.020 0.000 0.943 75 D HN 0.478 nan 8.370 nan 0.000 0.488 76 L N -0.075 121.179 121.223 0.052 0.000 2.599 76 L HA 0.098 4.438 4.340 0.000 0.000 0.230 76 L C 1.754 178.636 176.870 0.021 0.000 1.141 76 L CA 0.264 55.147 54.840 0.071 0.000 0.877 76 L CB 0.134 42.234 42.059 0.069 0.000 1.009 76 L HN -0.219 nan 8.230 nan 0.000 0.447 77 R N -0.392 120.115 120.500 0.011 0.000 2.393 77 R HA 0.140 4.480 4.340 0.000 0.000 0.244 77 R C 0.072 176.370 176.300 -0.002 0.000 0.920 77 R CA -0.087 56.009 56.100 -0.006 0.000 1.076 77 R CB 0.420 30.717 30.300 -0.004 0.000 1.119 77 R HN 0.116 nan 8.270 nan 0.000 0.524 78 K N 1.109 121.517 120.400 0.014 0.000 2.234 78 K HA 0.031 4.351 4.320 0.000 0.000 0.282 78 K C 0.255 176.867 176.600 0.021 0.000 1.039 78 K CA -0.209 56.092 56.287 0.023 0.000 0.928 78 K CB 1.341 33.865 32.500 0.039 0.000 1.039 78 K HN -0.049 nan 8.250 nan 0.000 0.470 79 E N 1.938 122.150 120.200 0.020 0.000 2.483 79 E HA -0.224 4.126 4.350 0.000 0.000 0.205 79 E C 0.119 176.744 176.600 0.042 0.000 1.075 79 E CA 0.588 57.000 56.400 0.021 0.000 0.889 79 E CB -0.641 29.076 29.700 0.027 0.000 0.816 79 E HN 0.557 nan 8.360 nan 0.000 0.567 80 R N -1.645 118.898 120.500 0.072 0.000 3.787 80 R HA -0.294 4.046 4.340 0.000 0.000 0.522 80 R C 0.351 176.742 176.300 0.153 0.000 0.298 80 R CA 0.912 57.088 56.100 0.126 0.000 1.623 80 R CB -1.267 29.086 30.300 0.089 0.000 1.117 80 R HN 0.099 nan 8.270 nan 0.000 0.540 81 S N -0.659 115.185 115.700 0.241 0.000 2.524 81 S HA -0.254 4.216 4.470 0.000 0.000 0.249 81 S C 0.271 175.019 174.600 0.246 0.000 1.261 81 S CA 1.994 60.340 58.200 0.244 0.000 1.551 81 S CB -0.783 62.495 63.200 0.130 0.000 1.976 81 S HN 0.831 nan 8.310 nan 0.000 0.639 82 D N 0.645 121.151 120.400 0.176 0.000 2.819 82 D HA 0.244 4.884 4.640 0.000 0.000 0.326 82 D C 0.993 177.338 176.300 0.075 0.000 1.408 82 D CA 0.426 54.493 54.000 0.112 0.000 0.811 82 D CB 0.136 40.980 40.800 0.074 0.000 1.148 82 D HN 0.656 nan 8.370 nan 0.000 0.457 83 E N -0.119 120.142 120.200 0.102 0.000 2.208 83 E HA -0.056 4.294 4.350 0.000 0.000 0.193 83 E C 0.490 177.039 176.600 -0.085 0.000 0.988 83 E CA 0.256 56.701 56.400 0.076 0.000 0.828 83 E CB -0.004 29.815 29.700 0.199 0.000 0.763 83 E HN 0.323 nan 8.360 nan 0.000 0.478 84 I N 3.560 123.928 120.570 -0.336 0.000 2.742 84 I HA 0.007 4.177 4.170 0.000 0.000 0.287 84 I C -2.040 173.950 176.117 -0.211 0.000 1.186 84 I CA -1.712 59.258 61.300 -0.550 0.000 1.417 84 I CB 0.018 37.614 38.000 -0.673 0.000 1.377 84 I HN -0.038 nan 8.210 nan 0.000 0.556 85 P HA -0.070 nan 4.420 nan 0.000 0.265 85 P C 0.518 177.786 177.300 -0.054 0.000 1.187 85 P CA 0.085 63.150 63.100 -0.059 0.000 0.766 85 P CB 0.496 32.164 31.700 -0.054 0.000 0.820 86 E N 2.537 122.719 120.200 -0.029 0.000 2.118 86 E HA -0.207 4.143 4.350 0.000 0.000 0.195 86 E C 1.978 178.575 176.600 -0.006 0.000 0.992 86 E CA 1.883 58.275 56.400 -0.015 0.000 0.804 86 E CB -0.784 28.912 29.700 -0.007 0.000 0.741 86 E HN 0.513 nan 8.360 nan 0.000 0.458 87 A N 1.085 123.899 122.820 -0.011 0.000 1.972 87 A HA -0.044 4.276 4.320 0.000 0.000 0.219 87 A C 2.353 179.954 177.584 0.030 0.000 1.169 87 A CA 1.841 53.879 52.037 0.002 0.000 0.635 87 A CB -0.375 18.616 19.000 -0.015 0.000 0.810 87 A HN 0.258 nan 8.150 nan 0.000 0.446 88 A N -0.420 122.407 122.820 0.011 0.000 1.968 88 A HA -0.038 4.282 4.320 0.000 0.000 0.217 88 A C 2.066 179.757 177.584 0.180 0.000 1.169 88 A CA 1.568 53.665 52.037 0.100 0.000 0.638 88 A CB -0.288 18.689 19.000 -0.038 0.000 0.812 88 A HN 0.506 nan 8.150 nan 0.000 0.446 89 K N -0.393 120.039 120.400 0.054 0.000 2.097 89 K HA -0.148 4.172 4.320 0.000 0.000 0.205 89 K C 2.065 178.687 176.600 0.036 0.000 1.050 89 K CA 1.466 57.770 56.287 0.028 0.000 0.938 89 K CB -0.077 32.421 32.500 -0.002 0.000 0.718 89 K HN 0.690 nan 8.250 nan 0.000 0.442 90 E N 1.028 121.252 120.200 0.041 0.000 2.077 90 E HA -0.186 4.164 4.350 0.000 0.000 0.193 90 E C 1.842 178.466 176.600 0.041 0.000 0.989 90 E CA 1.074 57.493 56.400 0.033 0.000 0.800 90 E CB 0.010 29.727 29.700 0.029 0.000 0.746 90 E HN 0.233 nan 8.360 nan 0.000 0.452 91 I N 0.302 120.925 120.570 0.088 0.000 2.252 91 I HA -0.265 3.905 4.170 0.000 0.000 0.245 91 I C 2.529 178.643 176.117 -0.005 0.000 1.102 91 I CA 0.947 62.302 61.300 0.093 0.000 1.385 91 I CB -0.128 38.029 38.000 0.262 0.000 1.064 91 I HN 0.244 nan 8.210 nan 0.000 0.414 92 M N -0.256 119.336 119.600 -0.013 0.000 2.108 92 M HA -0.229 4.251 4.480 0.000 0.000 0.261 92 M C 2.465 178.704 176.300 -0.102 0.000 1.066 92 M CA 1.873 57.081 55.300 -0.154 0.000 1.107 92 M CB -0.370 32.142 32.600 -0.145 0.000 1.356 92 M HN 0.089 nan 8.290 nan 0.000 0.406 93 R N 0.109 120.584 120.500 -0.041 0.000 2.073 93 R HA -0.150 4.190 4.340 0.000 0.000 0.234 93 R C 1.960 178.242 176.300 -0.030 0.000 1.134 93 R CA 1.616 57.701 56.100 -0.025 0.000 0.952 93 R CB -0.338 29.960 30.300 -0.004 0.000 0.850 93 R HN 0.474 nan 8.270 nan 0.000 0.433 94 E N -0.188 119.995 120.200 -0.027 0.000 2.204 94 E HA -0.132 4.218 4.350 0.000 0.000 0.195 94 E C 1.613 178.183 176.600 -0.049 0.000 0.990 94 E CA 0.806 57.190 56.400 -0.027 0.000 0.821 94 E CB 0.111 29.802 29.700 -0.014 0.000 0.750 94 E HN 0.197 nan 8.360 nan 0.000 0.477 95 M N -1.077 118.473 119.600 -0.082 0.000 2.556 95 M HA 0.135 4.615 4.480 0.000 0.000 0.245 95 M C 1.342 177.584 176.300 -0.096 0.000 1.128 95 M CA 0.815 56.045 55.300 -0.116 0.000 1.069 95 M CB 0.254 32.729 32.600 -0.208 0.000 1.469 95 M HN 0.290 nan 8.290 nan 0.000 0.494 96 G N 1.538 110.297 108.800 -0.069 0.000 2.157 96 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 96 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 96 G C 0.120 174.998 174.900 -0.036 0.000 0.979 96 G CA -0.215 44.860 45.100 -0.042 0.000 0.650 96 G HN 0.455 nan 8.290 nan 0.000 0.529 97 I N 0.992 121.516 120.570 -0.075 0.000 2.331 97 I HA 0.286 4.456 4.170 0.000 0.000 0.292 97 I C 0.309 176.421 176.117 -0.008 0.000 0.998 97 I CA -1.025 60.239 61.300 -0.060 0.000 1.267 97 I CB 1.376 39.232 38.000 -0.241 0.000 1.386 97 I HN 0.084 nan 8.210 nan 0.000 0.476 98 N N 8.795 127.540 118.700 0.075 0.000 2.401 98 N HA 0.205 4.945 4.740 0.000 0.000 0.255 98 N C -1.874 173.720 175.510 0.140 0.000 1.110 98 N CA -2.047 51.057 53.050 0.090 0.000 0.949 98 N CB 1.095 39.641 38.487 0.098 0.000 1.110 98 N HN 0.220 nan 8.380 nan 0.000 0.490 99 P HA -0.124 nan 4.420 nan 0.000 0.215 99 P C 0.650 178.064 177.300 0.191 0.000 1.153 99 P CA 1.148 64.324 63.100 0.126 0.000 0.853 99 P CB 0.335 32.067 31.700 0.054 0.000 0.788 100 E N -0.718 119.562 120.200 0.134 0.000 2.267 100 E HA -0.117 4.233 4.350 0.000 0.000 0.197 100 E C 1.593 178.270 176.600 0.129 0.000 0.998 100 E CA 1.831 58.303 56.400 0.120 0.000 0.830 100 E CB -1.221 28.527 29.700 0.079 0.000 0.751 100 E HN 0.441 nan 8.360 nan 0.000 0.491 101 T N -3.936 110.713 114.554 0.158 0.000 3.040 101 T HA 0.017 4.367 4.350 0.000 0.000 0.266 101 T C 0.392 175.195 174.700 0.171 0.000 1.005 101 T CA -0.618 61.557 62.100 0.126 0.000 0.906 101 T CB -0.200 68.725 68.868 0.094 0.000 1.082 101 T HN 0.192 nan 8.240 nan 0.000 0.531 102 W N 2.846 124.198 121.300 0.087 0.000 2.251 102 W HA 0.363 5.023 4.660 0.000 0.000 0.327 102 W C -0.879 175.720 176.519 0.132 0.000 1.361 102 W CA -0.094 57.332 57.345 0.135 0.000 1.234 102 W CB 0.371 29.952 29.460 0.202 0.000 1.212 102 W HN 0.228 nan 8.180 nan 0.000 0.557 103 E N 4.885 124.731 120.200 -0.590 0.000 2.197 103 E HA 0.232 4.582 4.350 0.000 0.000 0.281 103 E C -0.942 175.414 176.600 -0.407 0.000 0.995 103 E CA -0.158 55.952 56.400 -0.483 0.000 0.808 103 E CB 1.094 30.555 29.700 -0.398 0.000 1.093 103 E HN 0.353 nan 8.360 nan 0.000 0.394 104 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 104 Y CA 0.000 58.177 58.100 0.128 0.000 1.940 104 Y CB 0.000 38.741 38.460 0.468 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758