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 1cmb_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRQVNNLRH 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 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 E N -0.073 120.138 120.200 0.018 0.000 2.396 2 E HA 0.578 4.927 4.350 -0.001 0.000 0.251 2 E C -1.010 175.652 176.600 0.104 0.000 0.949 2 E CA -0.697 55.738 56.400 0.060 0.000 0.834 2 E CB 1.155 30.897 29.700 0.069 0.000 1.309 2 E HN 0.720 nan 8.360 nan 0.000 0.405 3 W N 1.181 122.443 121.300 -0.063 0.000 2.170 3 W HA 0.093 4.751 4.660 -0.004 0.000 0.336 3 W C 1.135 177.616 176.519 -0.063 0.000 1.283 3 W CA 0.426 57.731 57.345 -0.066 0.000 1.224 3 W CB 0.647 30.068 29.460 -0.065 0.000 1.132 3 W HN 0.382 nan 8.180 nan 0.000 0.571 4 S N 2.762 118.195 115.700 -0.445 0.000 2.561 4 S HA 0.183 4.653 4.470 -0.001 0.000 0.225 4 S C 1.501 175.588 174.600 -0.856 0.000 0.977 4 S CA 0.536 58.439 58.200 -0.494 0.000 0.926 4 S CB -0.321 62.677 63.200 -0.336 0.000 0.769 4 S HN 1.768 nan 8.310 nan 0.000 0.533 5 G N 0.934 108.647 108.800 -1.811 0.000 2.175 5 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 5 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 5 G C -0.231 173.776 174.900 -1.488 0.000 0.982 5 G CA 0.029 44.018 45.100 -1.852 0.000 0.641 5 G HN 0.600 nan 8.290 nan 0.000 0.527 6 E N 0.594 120.149 120.200 -1.075 0.000 1.893 6 E HA 0.350 4.700 4.350 -0.001 0.000 0.269 6 E C -0.166 176.467 176.600 0.056 0.000 1.129 6 E CA -0.819 55.274 56.400 -0.512 0.000 0.904 6 E CB 0.298 29.968 29.700 -0.050 0.000 1.077 6 E HN 0.426 nan 8.360 nan 0.000 0.407 7 Y N 3.574 123.828 120.300 -0.077 0.000 2.620 7 Y HA 0.058 4.605 4.550 -0.005 0.000 0.330 7 Y C -0.329 175.865 175.900 0.490 0.000 1.186 7 Y CA 0.364 58.677 58.100 0.355 0.000 1.467 7 Y CB 0.305 38.833 38.460 0.114 0.000 1.262 7 Y HN 0.351 nan 8.280 nan 0.000 0.550 8 I N 5.833 126.168 120.570 -0.391 0.000 2.418 8 I HA 0.150 4.320 4.170 -0.001 0.000 0.287 8 I C -0.264 175.397 176.117 -0.761 0.000 1.008 8 I CA -0.827 60.306 61.300 -0.279 0.000 1.104 8 I CB 1.764 39.724 38.000 -0.067 0.000 1.264 8 I HN 0.512 nan 8.210 nan 0.000 0.438 9 S N 6.764 122.257 115.700 -0.345 0.000 2.531 9 S HA 0.260 4.729 4.470 -0.001 0.000 0.279 9 S C -1.587 172.811 174.600 -0.337 0.000 1.305 9 S CA -0.949 57.064 58.200 -0.311 0.000 1.058 9 S CB 0.807 64.114 63.200 0.178 0.000 0.899 9 S HN 0.404 nan 8.310 nan 0.000 0.493 10 P HA 0.121 nan 4.420 nan 0.000 0.236 10 P C -0.966 176.117 177.300 -0.363 0.000 1.177 10 P CA 0.507 63.294 63.100 -0.521 0.000 0.773 10 P CB 0.038 31.297 31.700 -0.734 0.000 0.878 11 Y N 0.005 120.308 120.300 0.004 0.000 2.330 11 Y HA 0.566 5.114 4.550 -0.004 0.000 0.336 11 Y C 0.971 176.925 175.900 0.089 0.000 1.036 11 Y CA -2.543 55.580 58.100 0.039 0.000 1.125 11 Y CB 0.317 38.787 38.460 0.017 0.000 1.194 11 Y HN -0.201 nan 8.280 nan 0.000 0.469 12 A N 3.803 126.769 122.820 0.244 0.000 3.037 12 A HA 0.409 4.728 4.320 -0.001 0.000 0.272 12 A C -0.204 177.479 177.584 0.165 0.000 1.723 12 A CA -0.202 51.932 52.037 0.161 0.000 1.413 12 A CB -0.824 18.246 19.000 0.118 0.000 1.112 12 A HN 0.627 nan 8.150 nan 0.000 0.606 13 E N -0.151 120.166 120.200 0.194 0.000 2.343 13 E HA 0.331 4.681 4.350 -0.001 0.000 0.278 13 E C -0.360 176.378 176.600 0.230 0.000 0.910 13 E CA -0.410 56.105 56.400 0.191 0.000 0.757 13 E CB 1.481 31.305 29.700 0.206 0.000 1.218 13 E HN 0.783 nan 8.360 nan 0.000 0.435 14 H N 0.182 119.295 119.070 0.072 0.000 3.170 14 H HA 0.104 4.651 4.556 -0.015 0.000 0.215 14 H C 0.721 176.070 175.328 0.037 0.000 1.055 14 H CA 0.484 56.559 56.048 0.046 0.000 0.998 14 H CB 0.275 30.058 29.762 0.033 0.000 1.059 14 H HN 0.711 nan 8.280 nan 0.000 0.700 15 G N 3.104 112.021 108.800 0.195 0.000 1.932 15 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.239 15 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.239 15 G C 0.294 175.270 174.900 0.127 0.000 0.697 15 G CA 1.470 46.636 45.100 0.111 0.000 0.927 15 G HN 0.567 nan 8.290 nan 0.000 0.376 16 K N -0.351 120.164 120.400 0.192 0.000 2.644 16 K HA 0.182 4.501 4.320 -0.001 0.000 0.231 16 K C 1.986 178.661 176.600 0.126 0.000 1.493 16 K CA 0.213 56.598 56.287 0.163 0.000 0.836 16 K CB 0.438 33.048 32.500 0.183 0.000 1.853 16 K HN 0.229 nan 8.250 nan 0.000 0.390 17 K N 0.650 121.163 120.400 0.188 0.000 2.267 17 K HA 0.127 4.446 4.320 -0.001 0.000 0.213 17 K C 0.904 177.474 176.600 -0.050 0.000 1.060 17 K CA 0.299 56.644 56.287 0.097 0.000 0.935 17 K CB 0.460 33.065 32.500 0.174 0.000 1.096 17 K HN 0.082 nan 8.250 nan 0.000 0.468 18 S N 0.405 115.940 115.700 -0.274 0.000 2.713 18 S HA 0.200 4.670 4.470 -0.001 0.000 0.283 18 S C -0.845 173.431 174.600 -0.540 0.000 1.161 18 S CA -0.594 57.339 58.200 -0.445 0.000 0.999 18 S CB 1.328 64.306 63.200 -0.370 0.000 1.039 18 S HN 0.293 nan 8.310 nan 0.000 0.548 19 E N 1.554 121.584 120.200 -0.283 0.000 2.969 19 E HA 0.142 4.491 4.350 -0.001 0.000 0.213 19 E C -0.326 176.206 176.600 -0.113 0.000 1.107 19 E CA -0.216 56.084 56.400 -0.167 0.000 1.007 19 E CB 0.644 30.291 29.700 -0.089 0.000 1.326 19 E HN 0.711 nan 8.360 nan 0.000 0.432 20 Q N -0.145 119.586 119.800 -0.115 0.000 2.425 20 Q HA 0.053 4.393 4.340 -0.001 0.000 0.213 20 Q C -0.126 175.876 176.000 0.003 0.000 0.950 20 Q CA 0.218 56.007 55.803 -0.024 0.000 0.979 20 Q CB -0.118 28.650 28.738 0.051 0.000 0.997 20 Q HN 0.060 nan 8.270 nan 0.000 0.509 21 V N 0.223 120.131 119.914 -0.010 0.000 2.789 21 V HA 0.454 4.574 4.120 -0.001 0.000 0.311 21 V C -0.280 175.808 176.094 -0.009 0.000 1.073 21 V CA -1.052 61.249 62.300 0.001 0.000 0.921 21 V CB 2.148 33.979 31.823 0.014 0.000 1.009 21 V HN 0.194 nan 8.190 nan 0.000 0.426 22 K N 2.201 122.595 120.400 -0.010 0.000 2.258 22 K HA 0.690 5.010 4.320 -0.001 0.000 0.236 22 K C -0.977 175.613 176.600 -0.016 0.000 1.008 22 K CA -0.923 55.354 56.287 -0.017 0.000 0.869 22 K CB 2.379 34.864 32.500 -0.024 0.000 1.171 22 K HN 0.512 nan 8.250 nan 0.000 0.447 23 K N 1.399 121.788 120.400 -0.019 0.000 2.316 23 K HA 0.549 4.868 4.320 -0.001 0.000 0.251 23 K C -0.362 176.222 176.600 -0.026 0.000 0.934 23 K CA -0.606 55.671 56.287 -0.017 0.000 0.802 23 K CB 1.579 34.072 32.500 -0.012 0.000 1.171 23 K HN 0.600 nan 8.250 nan 0.000 0.426 24 I N -1.876 118.676 120.570 -0.030 0.000 2.969 24 I HA 0.537 4.707 4.170 -0.001 0.000 0.307 24 I C -0.902 175.198 176.117 -0.029 0.000 1.149 24 I CA -0.713 60.565 61.300 -0.038 0.000 1.008 24 I CB 2.558 40.523 38.000 -0.059 0.000 1.232 24 I HN 0.285 nan 8.210 nan 0.000 0.435 25 T N 3.767 118.304 114.554 -0.029 0.000 2.807 25 T HA 0.657 5.006 4.350 -0.001 0.000 0.279 25 T C -0.376 174.310 174.700 -0.024 0.000 0.993 25 T CA -0.565 61.523 62.100 -0.021 0.000 0.970 25 T CB 1.742 70.601 68.868 -0.016 0.000 0.950 25 T HN 0.682 nan 8.240 nan 0.000 0.441 26 V N 0.269 120.172 119.914 -0.018 0.000 2.876 26 V HA 0.823 4.943 4.120 -0.001 0.000 0.312 26 V C -0.356 175.735 176.094 -0.006 0.000 1.085 26 V CA -0.972 61.319 62.300 -0.016 0.000 0.945 26 V CB 2.214 34.026 31.823 -0.019 0.000 1.017 26 V HN 0.773 nan 8.190 nan 0.000 0.428 27 S N 4.582 120.279 115.700 -0.004 0.000 2.422 27 S HA 0.706 5.175 4.470 -0.001 0.000 0.298 27 S C -0.303 174.302 174.600 0.008 0.000 1.118 27 S CA -0.309 57.892 58.200 0.002 0.000 1.083 27 S CB 0.331 63.532 63.200 0.001 0.000 0.971 27 S HN 0.649 nan 8.310 nan 0.000 0.478 28 I N 4.558 125.135 120.570 0.011 0.000 2.382 28 I HA 0.327 4.496 4.170 -0.001 0.000 0.286 28 I C -2.278 173.848 176.117 0.015 0.000 1.002 28 I CA -2.475 58.835 61.300 0.016 0.000 1.135 28 I CB 1.433 39.444 38.000 0.019 0.000 1.288 28 I HN 0.323 nan 8.210 nan 0.000 0.448 29 P HA 0.080 nan 4.420 nan 0.000 0.266 29 P C 0.738 178.047 177.300 0.015 0.000 1.195 29 P CA -0.431 62.678 63.100 0.015 0.000 0.768 29 P CB 0.912 32.622 31.700 0.016 0.000 0.838 30 L N 2.470 123.700 121.223 0.012 0.000 2.089 30 L HA -0.225 4.115 4.340 -0.001 0.000 0.213 30 L C 2.270 179.148 176.870 0.013 0.000 1.079 30 L CA 1.999 56.846 54.840 0.012 0.000 0.758 30 L CB -0.718 41.346 42.059 0.009 0.000 0.891 30 L HN 0.431 nan 8.230 nan 0.000 0.433 31 K N -1.412 118.996 120.400 0.013 0.000 2.097 31 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 31 K C 1.872 178.482 176.600 0.016 0.000 1.049 31 K CA 1.314 57.609 56.287 0.013 0.000 0.933 31 K CB 0.037 32.545 32.500 0.013 0.000 0.717 31 K HN 0.181 nan 8.250 nan 0.000 0.442 32 V N 0.840 120.766 119.914 0.019 0.000 2.535 32 V HA -0.168 3.952 4.120 -0.001 0.000 0.246 32 V C 2.010 178.118 176.094 0.024 0.000 1.045 32 V CA 0.939 63.254 62.300 0.024 0.000 1.058 32 V CB -0.261 31.580 31.823 0.030 0.000 0.689 32 V HN 0.279 nan 8.190 nan 0.000 0.461 33 L N 1.014 122.249 121.223 0.021 0.000 2.042 33 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 33 L C 2.429 179.310 176.870 0.018 0.000 1.076 33 L CA 2.293 57.145 54.840 0.020 0.000 0.749 33 L CB -0.767 41.302 42.059 0.017 0.000 0.893 33 L HN 0.318 nan 8.230 nan 0.000 0.432 34 K N 0.284 120.693 120.400 0.015 0.000 2.020 34 K HA -0.188 4.131 4.320 -0.001 0.000 0.212 34 K C 1.913 178.522 176.600 0.014 0.000 1.050 34 K CA 2.352 58.647 56.287 0.013 0.000 0.929 34 K CB -0.652 31.854 32.500 0.011 0.000 0.714 34 K HN 0.486 nan 8.250 nan 0.000 0.443 35 I N 0.476 121.055 120.570 0.016 0.000 2.208 35 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 35 I C 2.303 178.431 176.117 0.019 0.000 1.097 35 I CA 1.054 62.363 61.300 0.016 0.000 1.363 35 I CB -0.426 37.585 38.000 0.018 0.000 1.051 35 I HN 0.211 nan 8.210 nan 0.000 0.413 36 L N 0.482 121.719 121.223 0.023 0.000 2.017 36 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 36 L C 2.469 179.353 176.870 0.024 0.000 1.073 36 L CA 2.139 56.996 54.840 0.028 0.000 0.745 36 L CB -0.829 41.249 42.059 0.032 0.000 0.894 36 L HN 0.123 nan 8.230 nan 0.000 0.432 37 T N -0.535 114.031 114.554 0.020 0.000 2.821 37 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 37 T C 1.468 176.176 174.700 0.014 0.000 1.046 37 T CA 1.389 63.498 62.100 0.016 0.000 1.139 37 T CB -0.379 68.498 68.868 0.013 0.000 0.871 37 T HN 0.392 nan 8.240 nan 0.000 0.454 38 D N 0.819 121.226 120.400 0.012 0.000 2.104 38 D HA -0.094 4.546 4.640 -0.001 0.000 0.194 38 D C 2.240 178.546 176.300 0.010 0.000 0.994 38 D CA 1.123 55.129 54.000 0.010 0.000 0.830 38 D CB -0.301 40.504 40.800 0.008 0.000 0.959 38 D HN 0.352 nan 8.370 nan 0.000 0.452 39 E N 0.821 121.029 120.200 0.014 0.000 2.106 39 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 39 E C 2.014 178.624 176.600 0.018 0.000 0.984 39 E CA 0.872 57.281 56.400 0.015 0.000 0.806 39 E CB -0.036 29.675 29.700 0.019 0.000 0.750 39 E HN 0.125 nan 8.360 nan 0.000 0.458 40 R N -0.544 119.968 120.500 0.020 0.000 2.073 40 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 40 R C 1.943 178.249 176.300 0.011 0.000 1.134 40 R CA 1.941 58.053 56.100 0.020 0.000 0.952 40 R CB -0.500 29.812 30.300 0.021 0.000 0.850 40 R HN 0.205 nan 8.270 nan 0.000 0.433 41 T N 0.719 115.278 114.554 0.009 0.000 2.746 41 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 41 T C 1.771 176.472 174.700 0.002 0.000 1.039 41 T CA 1.297 63.400 62.100 0.004 0.000 1.142 41 T CB -0.250 68.621 68.868 0.005 0.000 0.866 41 T HN 0.315 nan 8.240 nan 0.000 0.444 42 R N 0.915 121.417 120.500 0.004 0.000 2.091 42 R HA -0.069 4.271 4.340 -0.001 0.000 0.238 42 R C 2.568 178.868 176.300 0.000 0.000 1.136 42 R CA 1.263 57.364 56.100 0.002 0.000 0.959 42 R CB -0.046 30.256 30.300 0.003 0.000 0.856 42 R HN 0.355 nan 8.270 nan 0.000 0.437 43 R N -0.077 120.424 120.500 0.002 0.000 2.062 43 R HA -0.140 4.199 4.340 -0.001 0.000 0.231 43 R C 2.472 178.765 176.300 -0.011 0.000 1.136 43 R CA 1.660 57.759 56.100 -0.002 0.000 0.948 43 R CB -0.391 29.912 30.300 0.005 0.000 0.845 43 R HN 0.346 nan 8.270 nan 0.000 0.430 44 Q N 0.429 120.223 119.800 -0.009 0.000 2.030 44 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 44 Q C 2.234 178.227 176.000 -0.013 0.000 0.986 44 Q CA 2.324 58.119 55.803 -0.014 0.000 0.843 44 Q CB -0.025 28.708 28.738 -0.008 0.000 0.904 44 Q HN 0.345 nan 8.270 nan 0.000 0.420 45 V N -1.299 118.610 119.914 -0.008 0.000 2.515 45 V HA -0.128 3.991 4.120 -0.001 0.000 0.250 45 V C 1.238 177.327 176.094 -0.009 0.000 1.058 45 V CA 1.730 64.025 62.300 -0.008 0.000 1.064 45 V CB -0.497 31.323 31.823 -0.005 0.000 0.675 45 V HN 0.312 nan 8.190 nan 0.000 0.461 46 N N 1.203 119.897 118.700 -0.010 0.000 2.383 46 N HA 0.056 4.796 4.740 -0.001 0.000 0.192 46 N C -0.036 175.465 175.510 -0.015 0.000 1.141 46 N CA 0.726 53.770 53.050 -0.010 0.000 0.851 46 N CB -0.338 38.144 38.487 -0.007 0.000 0.976 46 N HN 0.777 nan 8.380 nan 0.000 0.465 47 N N 0.141 118.829 118.700 -0.019 0.000 2.740 47 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 47 N C -0.932 174.556 175.510 -0.036 0.000 1.062 47 N CA 0.386 53.419 53.050 -0.027 0.000 0.704 47 N CB -1.527 36.946 38.487 -0.024 0.000 0.968 47 N HN 0.297 nan 8.380 nan 0.000 0.547 48 L N -0.199 121.002 121.223 -0.035 0.000 2.375 48 L HA 0.448 4.787 4.340 -0.001 0.000 0.268 48 L C 1.329 178.146 176.870 -0.088 0.000 1.058 48 L CA -0.876 53.937 54.840 -0.043 0.000 0.803 48 L CB 0.868 42.916 42.059 -0.018 0.000 1.212 48 L HN 0.145 nan 8.230 nan 0.000 0.451 49 R N -0.014 120.401 120.500 -0.141 0.000 2.649 49 R HA 0.185 4.524 4.340 -0.001 0.000 0.270 49 R C -0.281 175.833 176.300 -0.310 0.000 1.105 49 R CA -0.630 55.264 56.100 -0.345 0.000 1.193 49 R CB 0.215 30.190 30.300 -0.543 0.000 1.120 49 R HN 0.637 nan 8.270 nan 0.000 0.561 50 H N -1.610 117.348 119.070 -0.185 0.000 2.756 50 H HA -0.156 4.399 4.556 -0.002 0.000 0.315 50 H C -0.514 174.760 175.328 -0.090 0.000 1.210 50 H CA 0.661 56.571 56.048 -0.230 0.000 1.150 50 H CB -1.590 27.897 29.762 -0.458 0.000 1.463 50 H HN 0.696 nan 8.280 nan 0.000 0.427 51 A N 1.242 124.058 122.820 -0.007 0.000 3.202 51 A HA 0.432 4.751 4.320 -0.001 0.000 0.258 51 A C 1.058 178.654 177.584 0.021 0.000 1.572 51 A CA 0.495 52.538 52.037 0.009 0.000 1.241 51 A CB -0.031 18.959 19.000 -0.017 0.000 1.127 51 A HN 0.494 nan 8.150 nan 0.000 0.648 52 T N -3.712 110.870 114.554 0.046 0.000 2.896 52 T HA 0.351 4.701 4.350 -0.001 0.000 0.297 52 T C 0.584 175.320 174.700 0.061 0.000 1.108 52 T CA -0.768 61.359 62.100 0.046 0.000 1.004 52 T CB 1.036 69.932 68.868 0.047 0.000 1.159 52 T HN 0.071 nan 8.240 nan 0.000 0.499 53 N N 1.201 119.931 118.700 0.050 0.000 2.104 53 N HA -0.100 4.640 4.740 -0.001 0.000 0.190 53 N C 2.033 177.582 175.510 0.065 0.000 1.024 53 N CA 1.647 54.727 53.050 0.051 0.000 0.853 53 N CB -0.769 37.740 38.487 0.037 0.000 1.008 53 N HN 0.645 nan 8.380 nan 0.000 0.424 54 S N 1.139 116.880 115.700 0.068 0.000 2.356 54 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 54 S C 1.761 176.433 174.600 0.119 0.000 1.032 54 S CA 1.085 59.332 58.200 0.078 0.000 1.005 54 S CB -0.207 63.038 63.200 0.074 0.000 0.867 54 S HN 0.474 nan 8.310 nan 0.000 0.449 55 E N 0.986 121.284 120.200 0.164 0.000 2.106 55 E HA -0.030 4.319 4.350 -0.001 0.000 0.192 55 E C 2.053 178.789 176.600 0.228 0.000 0.984 55 E CA 0.717 57.285 56.400 0.279 0.000 0.806 55 E CB -0.296 29.588 29.700 0.307 0.000 0.750 55 E HN 0.394 nan 8.360 nan 0.000 0.458 56 L N 0.751 122.068 121.223 0.157 0.000 2.046 56 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 56 L C 2.468 179.403 176.870 0.107 0.000 1.077 56 L CA 0.939 55.852 54.840 0.121 0.000 0.747 56 L CB -0.347 41.764 42.059 0.088 0.000 0.896 56 L HN 0.167 nan 8.230 nan 0.000 0.432 57 L N -1.191 120.093 121.223 0.101 0.000 2.083 57 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 57 L C 2.651 179.602 176.870 0.134 0.000 1.083 57 L CA 1.057 55.960 54.840 0.105 0.000 0.752 57 L CB -0.559 41.544 42.059 0.073 0.000 0.899 57 L HN 0.429 nan 8.230 nan 0.000 0.433 58 C N -0.320 119.046 119.300 0.110 0.000 2.457 58 C HA -0.096 4.364 4.460 -0.001 0.000 0.278 58 C C 2.591 177.626 174.990 0.075 0.000 1.309 58 C CA 0.306 59.383 59.018 0.099 0.000 1.735 58 C CB -0.639 27.125 27.740 0.041 0.000 1.992 58 C HN 0.507 nan 8.230 nan 0.000 0.493 59 E N 1.311 121.539 120.200 0.046 0.000 2.077 59 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 59 E C 2.359 178.988 176.600 0.048 0.000 0.989 59 E CA 1.447 57.847 56.400 -0.001 0.000 0.800 59 E CB -0.248 29.470 29.700 0.030 0.000 0.746 59 E HN 0.660 nan 8.360 nan 0.000 0.452 60 A N 0.733 123.612 122.820 0.099 0.000 1.898 60 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 60 A C 1.981 179.665 177.584 0.167 0.000 1.181 60 A CA 1.014 53.129 52.037 0.130 0.000 0.620 60 A CB -0.673 18.403 19.000 0.126 0.000 0.819 60 A HN 0.341 nan 8.150 nan 0.000 0.442 61 F N 0.568 120.577 119.950 0.099 0.000 2.102 61 F HA -0.111 4.414 4.527 -0.002 0.000 0.298 61 F C 1.880 177.776 175.800 0.161 0.000 1.105 61 F CA 1.653 59.753 58.000 0.166 0.000 1.239 61 F CB -0.215 38.836 39.000 0.084 0.000 0.991 61 F HN 0.128 nan 8.300 nan 0.000 0.474 62 L N -0.602 120.603 121.223 -0.030 0.000 2.141 62 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 62 L C 2.480 179.224 176.870 -0.210 0.000 1.094 62 L CA 1.607 56.364 54.840 -0.138 0.000 0.763 62 L CB -0.922 41.082 42.059 -0.091 0.000 0.908 62 L HN 0.290 nan 8.230 nan 0.000 0.437 63 H N 0.027 118.963 119.070 -0.225 0.000 2.307 63 H HA -0.068 4.487 4.556 -0.002 0.000 0.303 63 H C 2.132 177.301 175.328 -0.264 0.000 1.073 63 H CA 1.592 57.491 56.048 -0.249 0.000 1.338 63 H CB 0.083 29.733 29.762 -0.187 0.000 1.389 63 H HN 0.208 nan 8.280 nan 0.000 0.503 64 A N -0.204 122.363 122.820 -0.422 0.000 1.873 64 A HA -0.071 4.249 4.320 -0.001 0.000 0.215 64 A C 1.986 179.089 177.584 -0.802 0.000 1.186 64 A CA 1.489 53.161 52.037 -0.609 0.000 0.616 64 A CB -0.937 17.774 19.000 -0.481 0.000 0.823 64 A HN 0.477 nan 8.150 nan 0.000 0.442 65 F N -0.241 119.376 119.950 -0.555 0.000 2.743 65 F HA 0.067 4.593 4.527 -0.001 0.000 0.297 65 F C 2.293 177.894 175.800 -0.331 0.000 1.131 65 F CA 1.358 59.046 58.000 -0.519 0.000 1.426 65 F CB 0.296 38.794 39.000 -0.838 0.000 1.116 65 F HN 0.359 nan 8.300 nan 0.000 0.583 66 T N -4.987 109.449 114.554 -0.196 0.000 3.016 66 T HA 0.429 4.779 4.350 -0.001 0.000 0.271 66 T C 1.605 176.293 174.700 -0.021 0.000 0.968 66 T CA 0.500 62.575 62.100 -0.041 0.000 0.891 66 T CB 0.528 69.426 68.868 0.050 0.000 1.149 66 T HN 0.287 nan 8.240 nan 0.000 0.524 67 G N 1.513 110.177 108.800 -0.227 0.000 2.176 67 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.253 67 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.253 67 G C -0.059 174.592 174.900 -0.414 0.000 0.979 67 G CA 0.237 45.191 45.100 -0.242 0.000 0.641 67 G HN 0.897 nan 8.290 nan 0.000 0.530 68 Q N 1.457 120.821 119.800 -0.727 0.000 2.263 68 Q HA 0.347 4.687 4.340 -0.001 0.000 0.289 68 Q C -2.031 173.675 176.000 -0.491 0.000 1.061 68 Q CA -1.190 53.895 55.803 -1.197 0.000 0.927 68 Q CB 0.576 28.725 28.738 -0.982 0.000 1.154 68 Q HN 0.263 nan 8.270 nan 0.000 0.378 69 P HA -0.059 nan 4.420 nan 0.000 0.267 69 P C -0.826 176.342 177.300 -0.220 0.000 1.200 69 P CA 0.361 63.314 63.100 -0.245 0.000 0.772 69 P CB 0.497 32.063 31.700 -0.223 0.000 0.855 70 L N 4.571 125.653 121.223 -0.235 0.000 2.399 70 L HA 0.397 4.737 4.340 -0.001 0.000 0.266 70 L C -1.640 175.169 176.870 -0.102 0.000 1.114 70 L CA -2.012 52.713 54.840 -0.191 0.000 0.804 70 L CB 0.605 42.481 42.059 -0.305 0.000 1.146 70 L HN 0.284 nan 8.230 nan 0.000 0.451 71 P HA 0.060 nan 4.420 nan 0.000 0.275 71 P C -1.253 176.043 177.300 -0.007 0.000 1.227 71 P CA -0.344 62.761 63.100 0.008 0.000 0.781 71 P CB 1.049 32.800 31.700 0.085 0.000 0.906 72 D N 1.181 121.577 120.400 -0.007 0.000 2.329 72 D HA 0.021 4.660 4.640 -0.001 0.000 0.246 72 D C 0.729 177.033 176.300 0.007 0.000 1.111 72 D CA -0.300 53.694 54.000 -0.010 0.000 0.941 72 D CB 0.526 41.319 40.800 -0.012 0.000 1.169 72 D HN 0.136 nan 8.370 nan 0.000 0.441 73 D N 1.642 122.043 120.400 0.003 0.000 2.221 73 D HA -0.138 4.502 4.640 -0.001 0.000 0.204 73 D C 1.790 178.096 176.300 0.010 0.000 0.982 73 D CA 1.294 55.299 54.000 0.008 0.000 0.857 73 D CB -0.357 40.443 40.800 0.001 0.000 0.934 73 D HN 0.470 nan 8.370 nan 0.000 0.475 74 A N 0.831 123.655 122.820 0.007 0.000 1.930 74 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 74 A C 1.794 179.388 177.584 0.016 0.000 1.175 74 A CA 1.465 53.507 52.037 0.008 0.000 0.627 74 A CB -0.285 18.717 19.000 0.004 0.000 0.815 74 A HN 0.041 nan 8.150 nan 0.000 0.443 75 D N 0.063 120.477 120.400 0.023 0.000 2.178 75 D HA -0.077 4.563 4.640 -0.001 0.000 0.201 75 D C 1.612 177.953 176.300 0.067 0.000 0.980 75 D CA 0.866 54.891 54.000 0.040 0.000 0.842 75 D CB -0.208 40.617 40.800 0.041 0.000 0.948 75 D HN 0.462 nan 8.370 nan 0.000 0.472 76 L N 0.154 121.413 121.223 0.060 0.000 2.610 76 L HA 0.067 4.407 4.340 -0.001 0.000 0.232 76 L C 2.221 179.096 176.870 0.009 0.000 1.149 76 L CA 0.270 55.147 54.840 0.062 0.000 0.872 76 L CB 0.076 42.169 42.059 0.057 0.000 0.992 76 L HN -0.110 nan 8.230 nan 0.000 0.447 77 R N -0.512 119.995 120.500 0.010 0.000 2.103 77 R HA 0.067 4.407 4.340 -0.001 0.000 0.212 77 R C 1.456 177.756 176.300 0.000 0.000 1.107 77 R CA -0.126 55.970 56.100 -0.006 0.000 1.025 77 R CB 0.136 30.434 30.300 -0.003 0.000 0.929 77 R HN 0.128 nan 8.270 nan 0.000 0.456 78 K N 1.002 121.414 120.400 0.019 0.000 2.609 78 K HA -0.221 4.099 4.320 -0.001 0.000 0.107 78 K C 0.039 176.658 176.600 0.033 0.000 0.672 78 K CA 1.632 57.938 56.287 0.031 0.000 0.841 78 K CB -0.123 32.406 32.500 0.049 0.000 0.258 78 K HN 0.159 nan 8.250 nan 0.000 1.066 79 E N -0.156 120.078 120.200 0.057 0.000 2.352 79 E HA 0.153 4.503 4.350 -0.001 0.000 0.280 79 E C 0.362 177.033 176.600 0.117 0.000 0.930 79 E CA -0.485 55.955 56.400 0.067 0.000 0.765 79 E CB 1.816 31.554 29.700 0.064 0.000 1.219 79 E HN 0.285 nan 8.360 nan 0.000 0.434 80 R N 0.466 121.040 120.500 0.123 0.000 2.237 80 R HA -0.054 4.286 4.340 -0.001 0.000 0.219 80 R C 1.839 178.266 176.300 0.211 0.000 1.080 80 R CA 0.827 57.043 56.100 0.193 0.000 0.995 80 R CB -0.139 30.254 30.300 0.155 0.000 0.875 80 R HN 0.438 nan 8.270 nan 0.000 0.462 81 S N 0.588 116.377 115.700 0.149 0.000 2.496 81 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 81 S C 0.247 174.947 174.600 0.167 0.000 0.996 81 S CA 0.495 58.774 58.200 0.132 0.000 0.927 81 S CB 0.217 63.465 63.200 0.080 0.000 0.774 81 S HN 0.163 nan 8.310 nan 0.000 0.524 82 D N 0.717 121.214 120.400 0.161 0.000 2.517 82 D HA 0.197 4.837 4.640 -0.001 0.000 0.263 82 D C 0.343 176.716 176.300 0.122 0.000 1.233 82 D CA -0.310 53.769 54.000 0.131 0.000 0.849 82 D CB 0.827 41.677 40.800 0.083 0.000 1.261 82 D HN 0.566 nan 8.370 nan 0.000 0.516 83 E N 1.541 121.829 120.200 0.147 0.000 2.473 83 E HA 0.191 4.540 4.350 -0.001 0.000 0.204 83 E C 0.324 176.907 176.600 -0.028 0.000 0.994 83 E CA -0.234 56.256 56.400 0.150 0.000 0.945 83 E CB 0.381 30.272 29.700 0.318 0.000 0.990 83 E HN 0.310 nan 8.360 nan 0.000 0.493 84 I N 3.432 123.843 120.570 -0.266 0.000 2.598 84 I HA 0.095 4.265 4.170 -0.001 0.000 0.284 84 I C -2.089 173.898 176.117 -0.216 0.000 1.140 84 I CA -2.052 58.921 61.300 -0.545 0.000 1.420 84 I CB 0.251 37.767 38.000 -0.807 0.000 1.387 84 I HN -0.114 nan 8.210 nan 0.000 0.553 85 P HA -0.067 nan 4.420 nan 0.000 0.265 85 P C 0.404 177.666 177.300 -0.064 0.000 1.187 85 P CA 0.097 63.161 63.100 -0.061 0.000 0.766 85 P CB 0.519 32.188 31.700 -0.052 0.000 0.820 86 E N 2.368 122.548 120.200 -0.033 0.000 2.106 86 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 86 E C 1.988 178.580 176.600 -0.013 0.000 0.984 86 E CA 1.595 57.982 56.400 -0.022 0.000 0.806 86 E CB -0.697 28.997 29.700 -0.010 0.000 0.750 86 E HN 0.485 nan 8.360 nan 0.000 0.458 87 A N 1.434 124.246 122.820 -0.014 0.000 1.933 87 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 87 A C 2.410 180.011 177.584 0.027 0.000 1.175 87 A CA 1.962 53.999 52.037 -0.000 0.000 0.628 87 A CB -0.495 18.497 19.000 -0.014 0.000 0.814 87 A HN 0.264 nan 8.150 nan 0.000 0.444 88 A N -0.167 122.661 122.820 0.013 0.000 1.877 88 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 88 A C 2.117 179.788 177.584 0.144 0.000 1.186 88 A CA 1.764 53.862 52.037 0.101 0.000 0.620 88 A CB -0.422 18.564 19.000 -0.022 0.000 0.822 88 A HN 0.524 nan 8.150 nan 0.000 0.443 89 K N -0.762 119.647 120.400 0.015 0.000 2.097 89 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 89 K C 2.098 178.702 176.600 0.006 0.000 1.049 89 K CA 1.480 57.759 56.287 -0.014 0.000 0.933 89 K CB -0.064 32.417 32.500 -0.033 0.000 0.717 89 K HN 0.497 nan 8.250 nan 0.000 0.442 90 E N 1.508 121.720 120.200 0.020 0.000 2.072 90 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 90 E C 1.684 178.298 176.600 0.024 0.000 0.985 90 E CA 1.182 57.592 56.400 0.017 0.000 0.801 90 E CB -0.154 29.555 29.700 0.016 0.000 0.750 90 E HN 0.247 nan 8.360 nan 0.000 0.452 91 I N -0.052 120.561 120.570 0.072 0.000 2.286 91 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 91 I C 2.487 178.581 176.117 -0.039 0.000 1.115 91 I CA 1.103 62.450 61.300 0.079 0.000 1.392 91 I CB -0.284 37.859 38.000 0.238 0.000 1.065 91 I HN 0.183 nan 8.210 nan 0.000 0.418 92 M N -0.039 119.516 119.600 -0.075 0.000 2.065 92 M HA -0.220 4.260 4.480 -0.001 0.000 0.259 92 M C 2.513 178.721 176.300 -0.153 0.000 1.069 92 M CA 1.934 57.093 55.300 -0.235 0.000 1.110 92 M CB -0.477 31.975 32.600 -0.247 0.000 1.328 92 M HN 0.067 nan 8.290 nan 0.000 0.405 93 R N 0.232 120.685 120.500 -0.079 0.000 2.091 93 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 93 R C 1.978 178.247 176.300 -0.052 0.000 1.136 93 R CA 1.551 57.620 56.100 -0.052 0.000 0.959 93 R CB -0.406 29.879 30.300 -0.025 0.000 0.856 93 R HN 0.495 nan 8.270 nan 0.000 0.437 94 E N -0.117 120.054 120.200 -0.048 0.000 2.265 94 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 94 E C 1.453 178.015 176.600 -0.063 0.000 0.996 94 E CA 0.805 57.180 56.400 -0.042 0.000 0.832 94 E CB 0.120 29.804 29.700 -0.027 0.000 0.756 94 E HN 0.329 nan 8.360 nan 0.000 0.491 95 M N -0.974 118.565 119.600 -0.101 0.000 2.428 95 M HA 0.174 4.653 4.480 -0.001 0.000 0.239 95 M C 1.101 177.334 176.300 -0.112 0.000 1.121 95 M CA 0.548 55.770 55.300 -0.128 0.000 1.019 95 M CB 0.805 33.277 32.600 -0.214 0.000 1.485 95 M HN 0.196 nan 8.290 nan 0.000 0.484 96 G N 2.390 111.138 108.800 -0.087 0.000 2.137 96 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.237 96 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.237 96 G C -0.068 174.799 174.900 -0.055 0.000 1.002 96 G CA -0.167 44.899 45.100 -0.057 0.000 0.702 96 G HN 0.481 nan 8.290 nan 0.000 0.515 97 I N 0.620 121.130 120.570 -0.099 0.000 2.354 97 I HA 0.275 4.444 4.170 -0.001 0.000 0.292 97 I C 0.382 176.467 176.117 -0.053 0.000 0.989 97 I CA -0.720 60.522 61.300 -0.096 0.000 1.188 97 I CB 1.719 39.546 38.000 -0.289 0.000 1.342 97 I HN 0.217 nan 8.210 nan 0.000 0.457 98 N N 7.721 126.448 118.700 0.045 0.000 2.414 98 N HA 0.247 4.986 4.740 -0.001 0.000 0.256 98 N C -1.800 173.786 175.510 0.126 0.000 1.029 98 N CA -1.611 51.478 53.050 0.065 0.000 0.948 98 N CB 1.392 39.925 38.487 0.076 0.000 1.102 98 N HN 0.282 nan 8.380 nan 0.000 0.496 99 P HA -0.159 nan 4.420 nan 0.000 0.218 99 P C 0.714 178.133 177.300 0.199 0.000 1.148 99 P CA 1.046 64.214 63.100 0.113 0.000 0.822 99 P CB 0.292 32.005 31.700 0.021 0.000 0.784 100 E N -0.739 119.545 120.200 0.140 0.000 2.204 100 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 100 E C 1.583 178.262 176.600 0.132 0.000 0.990 100 E CA 1.777 58.249 56.400 0.121 0.000 0.821 100 E CB -0.644 29.102 29.700 0.078 0.000 0.750 100 E HN 0.401 nan 8.360 nan 0.000 0.477 101 T N -3.669 110.981 114.554 0.161 0.000 3.040 101 T HA 0.034 4.384 4.350 -0.001 0.000 0.266 101 T C 0.408 175.221 174.700 0.189 0.000 1.005 101 T CA -0.574 61.608 62.100 0.136 0.000 0.906 101 T CB -0.184 68.746 68.868 0.104 0.000 1.082 101 T HN 0.126 nan 8.240 nan 0.000 0.531 102 W N 3.093 124.448 121.300 0.092 0.000 2.304 102 W HA 0.374 5.043 4.660 0.015 0.000 0.313 102 W C -1.173 175.456 176.519 0.184 0.000 1.323 102 W CA -0.302 57.128 57.345 0.141 0.000 1.223 102 W CB 0.542 30.108 29.460 0.177 0.000 1.237 102 W HN 0.271 nan 8.180 nan 0.000 0.535 103 E N 6.319 126.218 120.200 -0.502 0.000 2.134 103 E HA 0.183 4.532 4.350 -0.001 0.000 0.278 103 E C -0.936 175.393 176.600 -0.451 0.000 0.959 103 E CA -0.489 55.664 56.400 -0.412 0.000 0.783 103 E CB 1.232 30.724 29.700 -0.346 0.000 1.095 103 E HN 0.378 nan 8.360 nan 0.000 0.399 104 Y N 0.000 120.230 120.300 -0.117 0.000 2.660 104 Y HA 0.000 4.557 4.550 0.012 0.000 0.201 104 Y CA 0.000 58.146 58.100 0.076 0.000 1.940 104 Y CB 0.000 38.721 38.460 0.435 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758