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 1dw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDTSPAQLIA GYEAAAGAPA DAERGRALFL STQTGGKPDT PSCTTCHGAD DATA SEQUENCE VTRAGQTRTG KEIAPLAPSA TPDRFTDSAR VEKWLGRNcN SVIGRDcTPG DATA SEQUENCE EKADLLAWLA AQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.110 45.100 0.016 0.000 0.502 2 D N -0.928 119.486 120.400 0.023 0.000 2.520 2 D HA 0.437 5.077 4.640 0.000 0.000 0.223 2 D C 0.530 176.841 176.300 0.017 0.000 1.186 2 D CA 0.724 54.735 54.000 0.018 0.000 0.821 2 D CB 1.381 42.192 40.800 0.018 0.000 1.072 2 D HN 0.548 nan 8.370 nan 0.000 0.518 3 T N -0.954 113.615 114.554 0.024 0.000 2.731 3 T HA 0.598 4.948 4.350 0.000 0.000 0.300 3 T C -1.587 173.132 174.700 0.032 0.000 1.283 3 T CA -0.314 61.799 62.100 0.022 0.000 1.005 3 T CB 1.302 70.182 68.868 0.021 0.000 1.420 3 T HN 0.124 nan 8.240 nan 0.000 0.503 4 S N 1.019 116.736 115.700 0.030 0.000 2.648 4 S HA 0.673 5.143 4.470 0.000 0.000 0.305 4 S C -2.162 172.475 174.600 0.062 0.000 1.094 4 S CA -1.321 56.904 58.200 0.042 0.000 0.983 4 S CB 1.573 64.789 63.200 0.026 0.000 1.101 4 S HN 0.492 nan 8.310 nan 0.000 0.514 5 P HA -0.050 nan 4.420 nan 0.000 0.215 5 P C 1.632 178.962 177.300 0.051 0.000 1.157 5 P CA 2.117 65.284 63.100 0.111 0.000 0.868 5 P CB -0.352 31.436 31.700 0.147 0.000 0.788 6 A N 0.207 123.048 122.820 0.034 0.000 1.940 6 A HA -0.290 4.030 4.320 0.000 0.000 0.219 6 A C 2.412 179.997 177.584 0.000 0.000 1.176 6 A CA 2.173 54.220 52.037 0.017 0.000 0.631 6 A CB -1.506 17.502 19.000 0.012 0.000 0.814 6 A HN 0.331 nan 8.150 nan 0.000 0.446 7 Q N -0.493 119.305 119.800 -0.004 0.000 2.123 7 Q HA -0.038 4.302 4.340 0.000 0.000 0.199 7 Q C 1.931 177.890 176.000 -0.068 0.000 0.966 7 Q CA 1.205 56.991 55.803 -0.028 0.000 0.845 7 Q CB -0.262 28.465 28.738 -0.019 0.000 0.907 7 Q HN 0.629 nan 8.270 nan 0.000 0.439 8 L N 0.357 121.545 121.223 -0.058 0.000 2.027 8 L HA -0.168 4.172 4.340 0.000 0.000 0.206 8 L C 2.479 179.253 176.870 -0.160 0.000 1.074 8 L CA 1.057 55.813 54.840 -0.140 0.000 0.745 8 L CB -0.344 41.712 42.059 -0.005 0.000 0.898 8 L HN 0.307 nan 8.230 nan 0.000 0.433 9 I N -0.113 120.461 120.570 0.005 0.000 2.179 9 I HA -0.292 3.878 4.170 0.000 0.000 0.242 9 I C 2.805 178.947 176.117 0.040 0.000 1.088 9 I CA 1.210 62.563 61.300 0.088 0.000 1.357 9 I CB -0.514 37.523 38.000 0.061 0.000 1.051 9 I HN 0.197 nan 8.210 nan 0.000 0.409 10 A N 0.850 123.668 122.820 -0.005 0.000 1.986 10 A HA -0.201 4.119 4.320 0.000 0.000 0.220 10 A C 2.383 179.946 177.584 -0.035 0.000 1.171 10 A CA 2.168 54.199 52.037 -0.011 0.000 0.640 10 A CB -1.420 17.571 19.000 -0.017 0.000 0.811 10 A HN 0.517 nan 8.150 nan 0.000 0.451 11 G N -2.206 106.525 108.800 -0.114 0.000 2.408 11 G HA2 -0.082 3.878 3.960 0.000 0.000 0.215 11 G HA3 -0.082 3.878 3.960 0.000 0.000 0.215 11 G C 1.462 176.288 174.900 -0.123 0.000 1.156 11 G CA 0.872 45.879 45.100 -0.154 0.000 0.793 11 G HN 0.617 nan 8.290 nan 0.000 0.535 12 Y N 0.913 121.215 120.300 0.002 0.000 2.181 12 Y HA -0.067 4.483 4.550 -0.000 0.000 0.288 12 Y C 2.927 178.827 175.900 0.001 0.000 1.146 12 Y CA 1.237 59.338 58.100 0.001 0.000 1.164 12 Y CB 0.058 38.516 38.460 -0.003 0.000 0.982 12 Y HN 0.240 nan 8.280 nan 0.000 0.515 13 E N 0.177 120.465 120.200 0.145 0.000 2.085 13 E HA -0.239 4.111 4.350 0.000 0.000 0.194 13 E C 2.399 179.033 176.600 0.056 0.000 0.994 13 E CA 0.936 57.387 56.400 0.084 0.000 0.801 13 E CB -0.253 29.480 29.700 0.055 0.000 0.743 13 E HN 0.486 nan 8.360 nan 0.000 0.453 14 A N 1.397 124.240 122.820 0.039 0.000 1.902 14 A HA -0.088 4.232 4.320 0.000 0.000 0.217 14 A C 2.374 179.978 177.584 0.033 0.000 1.181 14 A CA 1.619 53.670 52.037 0.024 0.000 0.623 14 A CB -0.553 18.451 19.000 0.006 0.000 0.818 14 A HN 0.292 nan 8.150 nan 0.000 0.443 15 A N -0.333 122.517 122.820 0.051 0.000 1.930 15 A HA 0.235 4.555 4.320 0.000 0.000 0.217 15 A C 2.415 180.034 177.584 0.059 0.000 1.175 15 A CA 1.850 53.923 52.037 0.060 0.000 0.627 15 A CB -0.785 18.272 19.000 0.095 0.000 0.815 15 A HN 0.996 nan 8.150 nan 0.000 0.443 16 A N -1.805 121.055 122.820 0.067 0.000 2.016 16 A HA 0.374 4.694 4.320 0.000 0.000 0.217 16 A C 1.931 179.535 177.584 0.033 0.000 1.162 16 A CA 1.448 53.514 52.037 0.047 0.000 0.662 16 A CB -0.865 18.163 19.000 0.045 0.000 0.812 16 A HN 1.923 nan 8.150 nan 0.000 0.450 17 G N -2.467 106.352 108.800 0.032 0.000 2.149 17 G HA2 0.287 4.247 3.960 0.000 0.000 0.235 17 G HA3 0.287 4.247 3.960 0.000 0.000 0.235 17 G C 0.130 175.043 174.900 0.021 0.000 1.018 17 G CA 0.498 45.611 45.100 0.022 0.000 0.728 17 G HN 1.971 nan 8.290 nan 0.000 0.508 18 A N -0.867 121.969 122.820 0.026 0.000 2.594 18 A HA 0.828 5.148 4.320 0.000 0.000 0.296 18 A C -2.895 174.705 177.584 0.027 0.000 1.056 18 A CA -0.653 51.397 52.037 0.022 0.000 0.693 18 A CB 1.417 20.427 19.000 0.016 0.000 1.278 18 A HN 0.297 nan 8.150 nan 0.000 0.408 19 P HA 0.419 nan 4.420 nan 0.000 0.269 19 P C 0.246 177.562 177.300 0.028 0.000 1.215 19 P CA 0.295 63.410 63.100 0.025 0.000 0.780 19 P CB 0.661 32.373 31.700 0.020 0.000 0.898 20 A N 1.754 124.594 122.820 0.033 0.000 2.406 20 A HA 0.279 4.599 4.320 0.000 0.000 0.243 20 A C 0.169 177.770 177.584 0.028 0.000 1.082 20 A CA 0.243 52.300 52.037 0.033 0.000 0.786 20 A CB -0.266 18.757 19.000 0.039 0.000 1.029 20 A HN 0.569 nan 8.150 nan 0.000 0.495 21 D N 0.525 120.940 120.400 0.026 0.000 2.402 21 D HA 0.493 5.133 4.640 0.000 0.000 0.252 21 D C 0.646 176.967 176.300 0.035 0.000 1.294 21 D CA 0.173 54.188 54.000 0.025 0.000 0.948 21 D CB 1.117 41.924 40.800 0.011 0.000 1.202 21 D HN 0.452 nan 8.370 nan 0.000 0.561 22 A N 3.283 126.143 122.820 0.067 0.000 2.024 22 A HA -0.099 4.221 4.320 0.000 0.000 0.220 22 A C 1.954 179.576 177.584 0.064 0.000 1.164 22 A CA 2.324 54.441 52.037 0.133 0.000 0.643 22 A CB -0.747 18.364 19.000 0.184 0.000 0.806 22 A HN 0.640 nan 8.150 nan 0.000 0.451 23 E N 0.383 120.595 120.200 0.021 0.000 2.077 23 E HA -0.218 4.132 4.350 0.000 0.000 0.193 23 E C 2.112 178.650 176.600 -0.104 0.000 0.989 23 E CA 1.380 57.753 56.400 -0.045 0.000 0.800 23 E CB -0.676 29.012 29.700 -0.020 0.000 0.746 23 E HN 0.777 nan 8.360 nan 0.000 0.452 24 R N -0.432 120.031 120.500 -0.061 0.000 2.115 24 R HA -0.004 4.336 4.340 0.000 0.000 0.230 24 R C 2.800 179.043 176.300 -0.096 0.000 1.111 24 R CA 0.869 56.928 56.100 -0.069 0.000 0.976 24 R CB -0.355 29.922 30.300 -0.038 0.000 0.870 24 R HN 0.446 nan 8.270 nan 0.000 0.445 25 G N 1.123 109.876 108.800 -0.079 0.000 2.404 25 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 25 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 25 G C 1.465 176.195 174.900 -0.282 0.000 1.174 25 G CA 0.312 45.376 45.100 -0.059 0.000 0.780 25 G HN 0.218 nan 8.290 nan 0.000 0.537 26 R N 0.541 120.620 120.500 -0.702 0.000 2.083 26 R HA -0.042 4.298 4.340 0.000 0.000 0.237 26 R C 2.828 178.750 176.300 -0.629 0.000 1.137 26 R CA 1.544 56.798 56.100 -1.410 0.000 0.951 26 R CB -0.383 29.031 30.300 -1.476 0.000 0.851 26 R HN 0.301 nan 8.270 nan 0.000 0.434 27 A N 0.799 123.408 122.820 -0.351 0.000 1.969 27 A HA -0.134 4.186 4.320 0.000 0.000 0.218 27 A C 1.982 179.487 177.584 -0.132 0.000 1.169 27 A CA 0.968 52.888 52.037 -0.196 0.000 0.635 27 A CB -0.394 18.530 19.000 -0.126 0.000 0.810 27 A HN 0.378 nan 8.150 nan 0.000 0.445 28 L N -1.947 119.214 121.223 -0.103 0.000 2.109 28 L HA 0.066 4.406 4.340 0.000 0.000 0.207 28 L C 2.102 178.959 176.870 -0.022 0.000 1.086 28 L CA 1.753 56.562 54.840 -0.051 0.000 0.760 28 L CB -0.700 41.343 42.059 -0.027 0.000 0.910 28 L HN 0.385 nan 8.230 nan 0.000 0.437 29 F N -0.253 119.592 119.950 -0.174 0.000 2.134 29 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 29 F C 1.935 177.680 175.800 -0.092 0.000 1.097 29 F CA 1.702 59.636 58.000 -0.109 0.000 1.264 29 F CB -0.042 38.865 39.000 -0.155 0.000 1.001 29 F HN 0.035 nan 8.300 nan 0.000 0.479 30 L N -0.325 120.916 121.223 0.030 0.000 2.492 30 L HA 0.029 4.369 4.340 0.000 0.000 0.223 30 L C 1.366 178.208 176.870 -0.047 0.000 1.132 30 L CA 0.165 55.007 54.840 0.002 0.000 0.850 30 L CB -0.979 41.071 42.059 -0.016 0.000 0.966 30 L HN 0.106 nan 8.230 nan 0.000 0.454 31 S N -0.722 114.939 115.700 -0.065 0.000 2.600 31 S HA 0.164 4.634 4.470 0.000 0.000 0.265 31 S C 0.281 174.845 174.600 -0.059 0.000 1.325 31 S CA -0.529 57.637 58.200 -0.057 0.000 1.002 31 S CB 0.935 64.101 63.200 -0.055 0.000 0.921 31 S HN 0.053 nan 8.310 nan 0.000 0.554 32 T N 2.804 117.331 114.554 -0.044 0.000 2.767 32 T HA 0.439 4.789 4.350 0.000 0.000 0.284 32 T C -0.480 174.198 174.700 -0.037 0.000 0.973 32 T CA -0.624 61.452 62.100 -0.040 0.000 0.996 32 T CB 1.053 69.904 68.868 -0.029 0.000 0.927 32 T HN 0.571 nan 8.240 nan 0.000 0.456 33 Q N 1.597 121.375 119.800 -0.037 0.000 2.351 33 Q HA 0.625 4.965 4.340 0.000 0.000 0.273 33 Q C 0.569 176.554 176.000 -0.025 0.000 1.077 33 Q CA -0.582 55.202 55.803 -0.031 0.000 0.843 33 Q CB 1.742 30.459 28.738 -0.034 0.000 1.367 33 Q HN 0.910 nan 8.270 nan 0.000 0.449 34 T N -1.434 113.108 114.554 -0.020 0.000 3.043 34 T HA 0.259 4.609 4.350 0.000 0.000 0.272 34 T C 1.072 175.763 174.700 -0.015 0.000 0.990 34 T CA 0.478 62.569 62.100 -0.016 0.000 0.897 34 T CB 0.208 69.068 68.868 -0.014 0.000 1.111 34 T HN 0.590 nan 8.240 nan 0.000 0.529 35 G N 0.476 109.267 108.800 -0.015 0.000 2.985 35 G HA2 0.475 4.435 3.960 0.000 0.000 0.209 35 G HA3 0.475 4.435 3.960 0.000 0.000 0.209 35 G C 0.832 175.725 174.900 -0.011 0.000 1.165 35 G CA 0.649 45.742 45.100 -0.012 0.000 0.776 35 G HN 0.680 nan 8.290 nan 0.000 0.541 36 G N -0.083 108.710 108.800 -0.012 0.000 3.039 36 G HA2 0.455 4.415 3.960 0.000 0.000 0.159 36 G HA3 0.455 4.415 3.960 0.000 0.000 0.159 36 G C -0.290 174.605 174.900 -0.008 0.000 1.284 36 G CA -0.831 44.263 45.100 -0.009 0.000 0.996 36 G HN 0.201 nan 8.290 nan 0.000 0.592 37 K N 1.500 121.897 120.400 -0.006 0.000 2.355 37 K HA 0.125 4.445 4.320 0.000 0.000 0.270 37 K C -1.376 175.220 176.600 -0.008 0.000 1.003 37 K CA -1.095 55.189 56.287 -0.005 0.000 0.957 37 K CB 1.566 34.066 32.500 -0.001 0.000 0.939 37 K HN 0.158 nan 8.250 nan 0.000 0.482 38 P HA -0.194 nan 4.420 nan 0.000 0.217 38 P C 0.338 177.632 177.300 -0.009 0.000 1.150 38 P CA 1.465 64.560 63.100 -0.008 0.000 0.832 38 P CB 0.121 31.817 31.700 -0.006 0.000 0.787 39 D N -0.259 120.136 120.400 -0.008 0.000 2.349 39 D HA -0.026 4.614 4.640 0.000 0.000 0.224 39 D C 0.174 176.466 176.300 -0.013 0.000 1.029 39 D CA 0.563 54.557 54.000 -0.009 0.000 0.879 39 D CB -0.661 40.136 40.800 -0.006 0.000 0.906 39 D HN 0.224 nan 8.370 nan 0.000 0.528 40 T N -1.889 112.655 114.554 -0.015 0.000 3.418 40 T HA 0.294 4.644 4.350 0.000 0.000 0.315 40 T C -2.316 172.367 174.700 -0.028 0.000 1.447 40 T CA -1.205 60.882 62.100 -0.022 0.000 1.641 40 T CB 1.771 70.629 68.868 -0.016 0.000 0.904 40 T HN -0.237 nan 8.240 nan 0.000 0.640 41 P HA 0.156 nan 4.420 nan 0.000 0.231 41 P C 0.389 177.658 177.300 -0.052 0.000 1.168 41 P CA 0.390 63.469 63.100 -0.035 0.000 0.779 41 P CB 0.426 32.109 31.700 -0.028 0.000 0.844 42 S N -2.347 113.312 115.700 -0.069 0.000 2.579 42 S HA 0.317 4.787 4.470 0.000 0.000 0.272 42 S C 1.079 175.580 174.600 -0.165 0.000 1.141 42 S CA -0.601 57.531 58.200 -0.114 0.000 0.843 42 S CB 0.449 63.590 63.200 -0.098 0.000 1.122 42 S HN -0.004 nan 8.310 nan 0.000 0.468 43 C N 1.695 120.810 119.300 -0.307 0.000 2.413 43 C HA -0.051 4.409 4.460 0.000 0.000 0.277 43 C C 2.928 177.700 174.990 -0.363 0.000 1.265 43 C CA 1.621 60.357 59.018 -0.469 0.000 1.752 43 C CB -1.883 25.116 27.740 -1.236 0.000 1.998 43 C HN 1.014 nan 8.230 nan 0.000 0.489 44 T N -1.452 112.911 114.554 -0.319 0.000 3.007 44 T HA -0.133 4.217 4.350 0.000 0.000 0.270 44 T C 1.363 176.055 174.700 -0.013 0.000 1.107 44 T CA 1.930 64.005 62.100 -0.041 0.000 1.118 44 T CB -0.773 68.120 68.868 0.041 0.000 0.889 44 T HN 0.535 nan 8.240 nan 0.000 0.506 45 T N 0.885 115.408 114.554 -0.053 0.000 2.803 45 T HA -0.102 4.248 4.350 0.000 0.000 0.269 45 T C 2.056 176.726 174.700 -0.050 0.000 1.052 45 T CA 1.475 63.552 62.100 -0.039 0.000 1.136 45 T CB -0.623 68.217 68.868 -0.046 0.000 0.864 45 T HN 0.584 nan 8.240 nan 0.000 0.467 46 C N -0.232 119.010 119.300 -0.097 0.000 2.535 46 C HA 0.168 4.628 4.460 0.000 0.000 0.310 46 C C 2.314 177.209 174.990 -0.159 0.000 1.344 46 C CA -0.406 58.508 59.018 -0.174 0.000 1.831 46 C CB -0.617 26.918 27.740 -0.343 0.000 2.284 46 C HN 0.596 nan 8.230 nan 0.000 0.523 47 H N 0.973 120.083 119.070 0.066 0.000 2.548 47 H HA 0.273 4.829 4.556 -0.000 0.000 0.265 47 H C 1.479 176.914 175.328 0.178 0.000 0.969 47 H CA 1.202 57.341 56.048 0.152 0.000 1.155 47 H CB -0.244 29.714 29.762 0.326 0.000 1.394 47 H HN 0.583 nan 8.280 nan 0.000 0.570 48 G N 0.070 109.000 108.800 0.217 0.000 2.829 48 G HA2 -0.152 3.808 3.960 0.000 0.000 0.628 48 G HA3 -0.152 3.808 3.960 0.000 0.000 0.628 48 G C 0.686 175.755 174.900 0.281 0.000 1.412 48 G CA -0.061 45.155 45.100 0.193 0.000 0.864 48 G HN 0.435 nan 8.290 nan 0.000 0.544 49 A N -0.498 122.451 122.820 0.214 0.000 2.275 49 A HA 0.479 4.799 4.320 0.000 0.000 0.212 49 A C 0.888 178.618 177.584 0.242 0.000 1.201 49 A CA 1.680 53.865 52.037 0.246 0.000 0.843 49 A CB 0.137 19.231 19.000 0.157 0.000 0.873 49 A HN 1.003 nan 8.150 nan 0.000 0.492 50 D N 0.018 120.531 120.400 0.189 0.000 2.469 50 D HA 0.286 4.926 4.640 0.000 0.000 0.251 50 D C 0.869 177.227 176.300 0.097 0.000 1.173 50 D CA -0.069 54.009 54.000 0.130 0.000 0.882 50 D CB 1.638 42.488 40.800 0.084 0.000 1.129 50 D HN 0.105 nan 8.370 nan 0.000 0.549 51 V N 1.982 121.919 119.914 0.038 0.000 3.510 51 V HA 0.017 4.137 4.120 0.000 0.000 0.270 51 V C 1.585 177.645 176.094 -0.057 0.000 1.201 51 V CA 1.524 63.813 62.300 -0.019 0.000 1.166 51 V CB -1.066 30.651 31.823 -0.177 0.000 0.825 51 V HN 0.625 nan 8.190 nan 0.000 0.484 52 T N -2.270 112.252 114.554 -0.054 0.000 3.113 52 T HA 0.195 4.545 4.350 0.000 0.000 0.256 52 T C 0.966 175.654 174.700 -0.020 0.000 1.131 52 T CA 0.082 62.150 62.100 -0.054 0.000 1.074 52 T CB -0.080 68.756 68.868 -0.053 0.000 0.944 52 T HN 0.561 nan 8.240 nan 0.000 0.516 53 R N 0.601 121.106 120.500 0.009 0.000 2.758 53 R HA 0.750 5.090 4.340 0.000 0.000 0.265 53 R C 0.024 176.343 176.300 0.032 0.000 1.016 53 R CA -0.721 55.390 56.100 0.019 0.000 1.040 53 R CB 1.258 31.576 30.300 0.031 0.000 1.152 53 R HN 0.302 nan 8.270 nan 0.000 0.503 54 A N 0.682 123.516 122.820 0.022 0.000 2.466 54 A HA 0.399 4.719 4.320 0.000 0.000 0.238 54 A C 0.459 178.069 177.584 0.044 0.000 1.074 54 A CA 0.389 52.441 52.037 0.025 0.000 0.774 54 A CB 0.167 19.170 19.000 0.004 0.000 1.015 54 A HN 0.783 nan 8.150 nan 0.000 0.498 55 G N -0.287 108.541 108.800 0.047 0.000 2.795 55 G HA2 0.601 4.561 3.960 0.000 0.000 0.267 55 G HA3 0.601 4.561 3.960 0.000 0.000 0.267 55 G C -1.167 173.724 174.900 -0.015 0.000 1.362 55 G CA -0.453 44.668 45.100 0.034 0.000 1.048 55 G HN 0.860 nan 8.290 nan 0.000 0.547 56 Q N -0.505 119.267 119.800 -0.047 0.000 2.340 56 Q HA 0.491 4.831 4.340 0.000 0.000 0.276 56 Q C -0.141 175.814 176.000 -0.074 0.000 1.048 56 Q CA -0.989 54.785 55.803 -0.048 0.000 0.832 56 Q CB 0.565 29.288 28.738 -0.025 0.000 1.373 56 Q HN 0.767 nan 8.270 nan 0.000 0.409 57 T N -1.331 113.186 114.554 -0.062 0.000 2.732 57 T HA 0.336 4.686 4.350 0.000 0.000 0.287 57 T C 0.777 175.457 174.700 -0.034 0.000 0.993 57 T CA -0.676 61.391 62.100 -0.055 0.000 0.966 57 T CB 0.627 69.477 68.868 -0.030 0.000 1.047 57 T HN 0.501 nan 8.240 nan 0.000 0.527 58 R N 0.374 120.861 120.500 -0.022 0.000 2.328 58 R HA -0.010 4.330 4.340 0.000 0.000 0.207 58 R C 1.932 178.227 176.300 -0.007 0.000 1.056 58 R CA 1.288 57.380 56.100 -0.013 0.000 1.016 58 R CB -0.992 29.305 30.300 -0.007 0.000 0.872 58 R HN 0.930 nan 8.270 nan 0.000 0.471 59 T N -3.888 110.663 114.554 -0.006 0.000 3.174 59 T HA 0.285 4.635 4.350 0.000 0.000 0.269 59 T C 0.996 175.693 174.700 -0.005 0.000 1.017 59 T CA 0.364 62.462 62.100 -0.003 0.000 0.899 59 T CB 0.692 69.561 68.868 0.002 0.000 1.077 59 T HN 0.309 nan 8.240 nan 0.000 0.552 60 G N 1.869 110.663 108.800 -0.009 0.000 2.136 60 G HA2 -0.206 3.754 3.960 0.000 0.000 0.242 60 G HA3 -0.206 3.754 3.960 0.000 0.000 0.242 60 G C -0.076 174.818 174.900 -0.011 0.000 0.989 60 G CA -0.125 44.970 45.100 -0.010 0.000 0.682 60 G HN 0.639 nan 8.290 nan 0.000 0.522 61 K N 0.477 120.869 120.400 -0.013 0.000 2.118 61 K HA 0.374 4.694 4.320 0.000 0.000 0.264 61 K C 0.394 176.981 176.600 -0.023 0.000 1.000 61 K CA -0.654 55.624 56.287 -0.014 0.000 0.929 61 K CB 1.511 34.005 32.500 -0.010 0.000 1.021 61 K HN 0.459 nan 8.250 nan 0.000 0.463 62 E N 2.246 122.434 120.200 -0.021 0.000 2.360 62 E HA 0.127 4.477 4.350 0.000 0.000 0.269 62 E C -0.801 175.777 176.600 -0.036 0.000 1.022 62 E CA -0.214 56.172 56.400 -0.024 0.000 0.887 62 E CB 0.538 30.228 29.700 -0.017 0.000 0.990 62 E HN 0.345 nan 8.360 nan 0.000 0.426 63 I N 3.448 123.995 120.570 -0.039 0.000 2.406 63 I HA 0.325 4.495 4.170 0.000 0.000 0.290 63 I C 0.162 176.266 176.117 -0.022 0.000 0.999 63 I CA -0.929 60.339 61.300 -0.052 0.000 1.124 63 I CB 1.762 39.712 38.000 -0.084 0.000 1.289 63 I HN 0.584 nan 8.210 nan 0.000 0.441 64 A N 7.813 130.611 122.820 -0.037 0.000 2.520 64 A HA 0.329 4.649 4.320 0.000 0.000 0.235 64 A C -2.296 175.282 177.584 -0.010 0.000 1.065 64 A CA -0.778 51.238 52.037 -0.034 0.000 0.764 64 A CB -0.706 18.256 19.000 -0.063 0.000 1.002 64 A HN 0.437 nan 8.150 nan 0.000 0.502 65 P HA -0.038 nan 4.420 nan 0.000 0.264 65 P C 0.705 177.978 177.300 -0.045 0.000 1.179 65 P CA 0.238 63.331 63.100 -0.011 0.000 0.763 65 P CB 0.343 32.020 31.700 -0.038 0.000 0.806 66 L N 1.570 122.771 121.223 -0.037 0.000 2.313 66 L HA 0.017 4.357 4.340 0.000 0.000 0.214 66 L C 1.156 177.930 176.870 -0.161 0.000 1.119 66 L CA 0.356 55.129 54.840 -0.111 0.000 0.809 66 L CB -0.352 41.634 42.059 -0.121 0.000 0.933 66 L HN 0.404 nan 8.230 nan 0.000 0.449 67 A N 0.389 123.117 122.820 -0.154 0.000 2.488 67 A HA 0.172 4.492 4.320 0.000 0.000 0.249 67 A C -1.646 175.832 177.584 -0.176 0.000 1.083 67 A CA -0.978 50.956 52.037 -0.172 0.000 0.768 67 A CB -0.018 18.879 19.000 -0.172 0.000 1.017 67 A HN 0.015 nan 8.150 nan 0.000 0.496 68 P HA -0.148 nan 4.420 nan 0.000 0.220 68 P C 1.694 178.921 177.300 -0.121 0.000 1.148 68 P CA 1.710 64.706 63.100 -0.172 0.000 0.803 68 P CB 0.052 31.685 31.700 -0.112 0.000 0.782 69 S N -0.635 115.001 115.700 -0.106 0.000 2.399 69 S HA -0.122 4.348 4.470 0.000 0.000 0.231 69 S C 1.955 176.506 174.600 -0.082 0.000 1.022 69 S CA 1.365 59.513 58.200 -0.086 0.000 0.983 69 S CB -1.163 61.987 63.200 -0.084 0.000 0.803 69 S HN 0.142 nan 8.310 nan 0.000 0.480 70 A N 0.732 123.497 122.820 -0.092 0.000 1.993 70 A HA 0.345 4.665 4.320 0.000 0.000 0.207 70 A C 1.446 178.976 177.584 -0.090 0.000 1.224 70 A CA 0.954 52.944 52.037 -0.078 0.000 0.749 70 A CB -0.217 18.739 19.000 -0.074 0.000 0.884 70 A HN 0.580 nan 8.150 nan 0.000 0.467 71 T N -0.838 113.643 114.554 -0.122 0.000 2.864 71 T HA 0.502 4.852 4.350 0.000 0.000 0.310 71 T C -2.359 172.248 174.700 -0.154 0.000 1.040 71 T CA -1.657 60.366 62.100 -0.129 0.000 0.977 71 T CB 1.474 70.265 68.868 -0.129 0.000 0.976 71 T HN -0.051 nan 8.240 nan 0.000 0.459 72 P HA -0.067 nan 4.420 nan 0.000 0.216 72 P C 0.929 178.156 177.300 -0.122 0.000 1.150 72 P CA 0.953 63.989 63.100 -0.108 0.000 0.837 72 P CB 0.102 31.759 31.700 -0.073 0.000 0.786 73 D N -1.670 118.655 120.400 -0.124 0.000 2.352 73 D HA -0.026 4.614 4.640 0.000 0.000 0.236 73 D C 0.281 176.469 176.300 -0.186 0.000 1.148 73 D CA 0.023 53.955 54.000 -0.113 0.000 0.844 73 D CB -0.356 40.400 40.800 -0.074 0.000 0.933 73 D HN -0.003 nan 8.370 nan 0.000 0.507 74 R N 0.495 120.794 120.500 -0.335 0.000 2.570 74 R HA 0.013 4.353 4.340 0.000 0.000 0.277 74 R C 0.241 176.187 176.300 -0.590 0.000 1.039 74 R CA -0.119 55.563 56.100 -0.697 0.000 1.065 74 R CB -0.343 29.249 30.300 -1.179 0.000 0.964 74 R HN 0.159 nan 8.270 nan 0.000 0.428 75 F N -0.789 119.166 119.950 0.008 0.000 3.080 75 F HA -0.231 4.297 4.527 0.000 0.000 0.292 75 F C 1.087 176.903 175.800 0.027 0.000 0.891 75 F CA 1.179 59.198 58.000 0.031 0.000 1.086 75 F CB -2.807 36.208 39.000 0.026 0.000 1.095 75 F HN 0.594 nan 8.300 nan 0.000 0.633 76 T N -4.145 110.471 114.554 0.103 0.000 3.182 76 T HA 0.342 4.692 4.350 0.000 0.000 0.277 76 T C -0.179 174.562 174.700 0.068 0.000 1.013 76 T CA 0.245 62.388 62.100 0.071 0.000 0.900 76 T CB 0.731 69.614 68.868 0.025 0.000 1.098 76 T HN 0.314 nan 8.240 nan 0.000 0.543 77 D N 1.247 121.707 120.400 0.099 0.000 2.479 77 D HA 0.281 4.921 4.640 0.000 0.000 0.246 77 D C 1.142 177.511 176.300 0.115 0.000 1.336 77 D CA -0.227 53.827 54.000 0.091 0.000 0.967 77 D CB 2.074 42.927 40.800 0.087 0.000 1.275 77 D HN 0.131 nan 8.370 nan 0.000 0.577 78 S N 2.582 118.332 115.700 0.084 0.000 2.368 78 S HA -0.151 4.319 4.470 0.000 0.000 0.225 78 S C 2.114 176.777 174.600 0.104 0.000 1.030 78 S CA 0.980 59.231 58.200 0.085 0.000 0.999 78 S CB -0.289 62.930 63.200 0.032 0.000 0.844 78 S HN 0.468 nan 8.310 nan 0.000 0.459 79 A N 2.367 125.237 122.820 0.083 0.000 1.908 79 A HA -0.093 4.227 4.320 0.000 0.000 0.218 79 A C 2.318 179.968 177.584 0.110 0.000 1.181 79 A CA 1.681 53.765 52.037 0.077 0.000 0.627 79 A CB -0.781 18.251 19.000 0.054 0.000 0.818 79 A HN 0.534 nan 8.150 nan 0.000 0.445 80 R N -0.565 120.029 120.500 0.157 0.000 2.091 80 R HA -0.107 4.233 4.340 0.000 0.000 0.238 80 R C 1.957 178.470 176.300 0.355 0.000 1.136 80 R CA 1.735 57.991 56.100 0.261 0.000 0.959 80 R CB -0.404 30.058 30.300 0.270 0.000 0.856 80 R HN 0.325 nan 8.270 nan 0.000 0.437 81 V N 1.120 121.214 119.914 0.300 0.000 2.295 81 V HA -0.209 3.911 4.120 0.000 0.000 0.246 81 V C 2.267 178.518 176.094 0.261 0.000 1.049 81 V CA 1.796 64.289 62.300 0.322 0.000 1.024 81 V CB -0.397 31.607 31.823 0.302 0.000 0.648 81 V HN 0.354 nan 8.190 nan 0.000 0.447 82 E N 0.138 120.459 120.200 0.201 0.000 2.072 82 E HA -0.232 4.118 4.350 0.000 0.000 0.191 82 E C 2.230 178.871 176.600 0.068 0.000 0.985 82 E CA 1.312 57.797 56.400 0.141 0.000 0.801 82 E CB -0.257 29.516 29.700 0.121 0.000 0.750 82 E HN 0.588 nan 8.360 nan 0.000 0.452 83 K N -0.174 120.236 120.400 0.016 0.000 2.063 83 K HA -0.176 4.144 4.320 0.000 0.000 0.208 83 K C 2.010 178.443 176.600 -0.277 0.000 1.048 83 K CA 1.520 57.703 56.287 -0.172 0.000 0.928 83 K CB -0.189 32.154 32.500 -0.262 0.000 0.713 83 K HN 0.081 nan 8.250 nan 0.000 0.442 84 W N 0.958 122.310 121.300 0.087 0.000 2.443 84 W HA 0.023 4.683 4.660 -0.000 0.000 0.296 84 W C 1.930 178.504 176.519 0.091 0.000 1.202 84 W CA 0.298 57.702 57.345 0.097 0.000 1.312 84 W CB -0.187 29.352 29.460 0.131 0.000 1.120 84 W HN -0.003 nan 8.180 nan 0.000 0.536 85 L N -0.041 121.343 121.223 0.268 0.000 2.131 85 L HA -0.082 4.258 4.340 0.000 0.000 0.210 85 L C 2.605 179.528 176.870 0.088 0.000 1.092 85 L CA 1.355 56.291 54.840 0.161 0.000 0.759 85 L CB -1.344 40.773 42.059 0.097 0.000 0.903 85 L HN 0.152 nan 8.230 nan 0.000 0.435 86 G N -0.408 108.422 108.800 0.050 0.000 2.418 86 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 86 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 86 G C 1.774 176.674 174.900 0.000 0.000 1.158 86 G CA 0.493 45.598 45.100 0.009 0.000 0.771 86 G HN 0.231 nan 8.290 nan 0.000 0.545 87 R N 0.109 120.602 120.500 -0.012 0.000 2.055 87 R HA -0.002 4.338 4.340 0.000 0.000 0.228 87 R C 2.011 178.347 176.300 0.061 0.000 1.143 87 R CA 1.267 57.362 56.100 -0.009 0.000 0.945 87 R CB -0.196 30.058 30.300 -0.076 0.000 0.841 87 R HN 0.210 nan 8.270 nan 0.000 0.429 88 N N -0.092 118.688 118.700 0.133 0.000 2.422 88 N HA -0.047 4.693 4.740 0.000 0.000 0.181 88 N C 1.530 177.087 175.510 0.079 0.000 1.080 88 N CA 0.408 53.535 53.050 0.128 0.000 0.893 88 N CB -0.062 38.552 38.487 0.212 0.000 0.973 88 N HN 0.286 nan 8.380 nan 0.000 0.456 89 c N 0.786 119.423 118.600 0.063 0.000 2.446 89 c HA -0.006 4.564 4.570 0.000 0.000 0.277 89 c C 2.434 176.533 174.090 0.016 0.000 1.275 89 c CA 0.436 56.783 56.329 0.030 0.000 1.727 89 c CB -1.136 41.384 42.510 0.017 0.000 2.010 89 c HN 0.497 nan 8.230 nan 0.000 0.486 90 N N 1.102 119.812 118.700 0.017 0.000 2.106 90 N HA -0.108 4.632 4.740 0.000 0.000 0.188 90 N C 1.863 177.378 175.510 0.008 0.000 1.029 90 N CA 1.763 54.818 53.050 0.007 0.000 0.848 90 N CB -0.215 38.274 38.487 0.003 0.000 1.007 90 N HN 0.385 nan 8.380 nan 0.000 0.423 91 S N -0.226 115.484 115.700 0.017 0.000 2.383 91 S HA -0.087 4.383 4.470 0.000 0.000 0.229 91 S C 2.043 176.644 174.600 0.002 0.000 1.030 91 S CA 0.966 59.173 58.200 0.012 0.000 1.002 91 S CB -0.276 62.939 63.200 0.025 0.000 0.829 91 S HN 0.102 nan 8.310 nan 0.000 0.467 92 V N 1.227 121.141 119.914 -0.001 0.000 2.374 92 V HA 0.101 4.221 4.120 0.000 0.000 0.241 92 V C 1.932 178.014 176.094 -0.021 0.000 1.034 92 V CA 1.172 63.461 62.300 -0.018 0.000 1.037 92 V CB -0.463 31.340 31.823 -0.034 0.000 0.682 92 V HN 0.404 nan 8.190 nan 0.000 0.463 93 I N 0.171 120.731 120.570 -0.016 0.000 3.228 93 I HA 0.275 4.445 4.170 0.000 0.000 0.279 93 I C 1.843 177.953 176.117 -0.012 0.000 1.221 93 I CA 1.064 62.354 61.300 -0.017 0.000 1.458 93 I CB 0.059 38.049 38.000 -0.017 0.000 1.105 93 I HN 0.506 nan 8.210 nan 0.000 0.445 94 G N 2.164 110.959 108.800 -0.008 0.000 2.175 94 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 94 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 94 G C 0.363 175.259 174.900 -0.006 0.000 0.982 94 G CA 0.254 45.350 45.100 -0.007 0.000 0.641 94 G HN 0.525 nan 8.290 nan 0.000 0.527 95 R N -0.790 119.707 120.500 -0.006 0.000 2.766 95 R HA 0.619 4.959 4.340 0.000 0.000 0.270 95 R C -1.493 174.804 176.300 -0.005 0.000 1.035 95 R CA -1.035 55.061 56.100 -0.006 0.000 0.911 95 R CB 0.501 30.797 30.300 -0.007 0.000 1.243 95 R HN -0.031 nan 8.270 nan 0.000 0.460 96 D N 0.426 120.823 120.400 -0.005 0.000 2.399 96 D HA 0.100 4.739 4.640 0.000 0.000 0.241 96 D C -0.005 176.287 176.300 -0.014 0.000 1.133 96 D CA 0.028 54.025 54.000 -0.006 0.000 0.890 96 D CB 0.828 41.626 40.800 -0.003 0.000 1.201 96 D HN 0.347 nan 8.370 nan 0.000 0.432 97 c N 1.331 119.918 118.600 -0.022 0.000 2.652 97 c HA 0.238 4.808 4.570 0.000 0.000 0.412 97 c C 1.387 175.447 174.090 -0.050 0.000 1.294 97 c CA -0.422 55.883 56.329 -0.041 0.000 2.127 97 c CB 0.078 42.551 42.510 -0.061 0.000 2.691 97 c HN 0.618 nan 8.230 nan 0.000 0.615 98 T N 1.019 115.544 114.554 -0.049 0.000 2.849 98 T HA 0.240 4.590 4.350 0.000 0.000 0.284 98 T C -1.837 172.819 174.700 -0.074 0.000 1.004 98 T CA -1.166 60.910 62.100 -0.039 0.000 1.021 98 T CB 0.686 69.540 68.868 -0.023 0.000 1.013 98 T HN 0.432 nan 8.240 nan 0.000 0.527 99 P HA -0.003 nan 4.420 nan 0.000 0.216 99 P C 1.811 179.088 177.300 -0.038 0.000 1.150 99 P CA 1.351 64.444 63.100 -0.012 0.000 0.837 99 P CB -0.474 31.288 31.700 0.105 0.000 0.786 100 G N 0.017 108.807 108.800 -0.016 0.000 2.422 100 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 100 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 100 G C 1.429 176.302 174.900 -0.045 0.000 1.146 100 G CA 0.606 45.699 45.100 -0.013 0.000 0.769 100 G HN 0.289 nan 8.290 nan 0.000 0.547 101 E N 0.350 120.510 120.200 -0.067 0.000 2.072 101 E HA -0.065 4.285 4.350 0.000 0.000 0.191 101 E C 2.504 179.032 176.600 -0.119 0.000 0.985 101 E CA 0.882 57.239 56.400 -0.071 0.000 0.801 101 E CB -0.058 29.606 29.700 -0.059 0.000 0.750 101 E HN 0.353 nan 8.360 nan 0.000 0.452 102 K N 0.635 120.891 120.400 -0.241 0.000 2.057 102 K HA -0.114 4.206 4.320 0.000 0.000 0.207 102 K C 2.234 178.643 176.600 -0.318 0.000 1.049 102 K CA 1.075 57.105 56.287 -0.428 0.000 0.931 102 K CB -0.159 31.744 32.500 -0.995 0.000 0.714 102 K HN 0.056 nan 8.250 nan 0.000 0.440 103 A N 2.032 124.743 122.820 -0.181 0.000 1.883 103 A HA -0.237 4.083 4.320 0.000 0.000 0.217 103 A C 1.658 179.244 177.584 0.003 0.000 1.186 103 A CA 2.109 54.159 52.037 0.022 0.000 0.624 103 A CB -0.531 18.520 19.000 0.085 0.000 0.822 103 A HN 0.192 nan 8.150 nan 0.000 0.444 104 D N -0.081 120.312 120.400 -0.012 0.000 2.097 104 D HA -0.096 4.544 4.640 0.000 0.000 0.195 104 D C 1.983 178.305 176.300 0.037 0.000 0.989 104 D CA 1.053 55.061 54.000 0.013 0.000 0.827 104 D CB -0.385 40.414 40.800 -0.002 0.000 0.966 104 D HN 0.442 nan 8.370 nan 0.000 0.456 105 L N 0.219 121.452 121.223 0.017 0.000 2.017 105 L HA -0.126 4.214 4.340 0.000 0.000 0.208 105 L C 2.557 179.430 176.870 0.004 0.000 1.073 105 L CA 0.739 55.621 54.840 0.069 0.000 0.745 105 L CB -0.303 41.789 42.059 0.054 0.000 0.894 105 L HN 0.046 nan 8.230 nan 0.000 0.432 106 L N -0.701 120.451 121.223 -0.120 0.000 2.093 106 L HA -0.153 4.187 4.340 0.000 0.000 0.208 106 L C 2.853 179.616 176.870 -0.179 0.000 1.085 106 L CA 0.945 55.610 54.840 -0.291 0.000 0.755 106 L CB -0.740 41.160 42.059 -0.265 0.000 0.904 106 L HN 0.248 nan 8.230 nan 0.000 0.435 107 A N -0.486 122.307 122.820 -0.045 0.000 1.940 107 A HA -0.275 4.045 4.320 0.000 0.000 0.219 107 A C 1.998 179.604 177.584 0.037 0.000 1.176 107 A CA 1.684 53.721 52.037 0.001 0.000 0.631 107 A CB -0.859 18.164 19.000 0.038 0.000 0.814 107 A HN 0.638 nan 8.150 nan 0.000 0.446 108 W N 0.346 121.584 121.300 -0.104 0.000 2.441 108 W HA -0.009 4.651 4.660 0.000 0.000 0.302 108 W C 1.737 178.176 176.519 -0.133 0.000 1.191 108 W CA 1.533 58.814 57.345 -0.106 0.000 1.327 108 W CB -0.395 28.998 29.460 -0.112 0.000 1.128 108 W HN 0.212 nan 8.180 nan 0.000 0.522 109 L N 0.800 121.877 121.223 -0.243 0.000 2.083 109 L HA -0.150 4.190 4.340 0.000 0.000 0.209 109 L C 2.650 179.404 176.870 -0.194 0.000 1.083 109 L CA 1.339 55.932 54.840 -0.411 0.000 0.752 109 L CB -1.298 40.624 42.059 -0.229 0.000 0.899 109 L HN 0.091 nan 8.230 nan 0.000 0.433 110 A N -0.038 122.710 122.820 -0.120 0.000 2.070 110 A HA -0.072 4.248 4.320 0.000 0.000 0.220 110 A C 2.266 179.821 177.584 -0.047 0.000 1.159 110 A CA 1.529 53.589 52.037 0.037 0.000 0.656 110 A CB -0.480 18.528 19.000 0.012 0.000 0.800 110 A HN 0.391 nan 8.150 nan 0.000 0.453 111 A N -1.149 121.579 122.820 -0.153 0.000 2.251 111 A HA 0.253 4.573 4.320 0.000 0.000 0.209 111 A C 1.012 178.457 177.584 -0.231 0.000 1.187 111 A CA -0.087 51.856 52.037 -0.156 0.000 0.823 111 A CB -0.069 18.851 19.000 -0.134 0.000 0.846 111 A HN 0.491 nan 8.150 nan 0.000 0.486 112 Q N 0.000 119.606 119.800 -0.324 0.000 2.315 112 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 112 Q CA 0.000 55.610 55.803 -0.322 0.000 1.022 112 Q CB 0.000 28.439 28.738 -0.498 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481