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 2oyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDGYKVEVGK NAYLPcSYTL PTSGTLVPMc WGKGFcPWSQ cTNELLRTDE DATA SEQUENCE RNVTYQKSSR YQLKGDLNKG DVSLIIKNVT LDDHGTYccR IQFPGLMNDK DATA SEQUENCE KLELKLDIK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.089 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 D N 1.367 121.832 120.400 0.110 0.000 2.304 2 D HA 0.596 5.236 4.640 0.000 0.000 0.247 2 D C -0.176 176.212 176.300 0.147 0.000 1.089 2 D CA 0.426 54.482 54.000 0.093 0.000 0.910 2 D CB 1.884 42.737 40.800 0.088 0.000 1.199 2 D HN 0.804 nan 8.370 nan 0.000 0.426 3 G N 0.775 109.592 108.800 0.029 0.000 2.448 3 G HA2 0.539 4.499 3.960 0.000 0.000 0.324 3 G HA3 0.539 4.499 3.960 0.000 0.000 0.324 3 G C -1.462 173.371 174.900 -0.111 0.000 1.203 3 G CA -0.468 44.682 45.100 0.084 0.000 0.954 3 G HN 0.336 nan 8.290 nan 0.000 0.480 4 Y N 0.154 120.483 120.300 0.047 0.000 2.446 4 Y HA 0.550 5.100 4.550 -0.000 0.000 0.345 4 Y C 0.422 176.342 175.900 0.032 0.000 0.984 4 Y CA -0.817 57.305 58.100 0.036 0.000 1.058 4 Y CB 2.749 41.222 38.460 0.020 0.000 1.220 4 Y HN 0.202 nan 8.280 nan 0.000 0.455 5 K N 2.736 123.216 120.400 0.133 0.000 2.463 5 K HA 0.706 5.026 4.320 0.000 0.000 0.255 5 K C -1.679 174.968 176.600 0.079 0.000 0.942 5 K CA -0.780 55.559 56.287 0.087 0.000 0.814 5 K CB 2.555 35.080 32.500 0.042 0.000 1.122 5 K HN 0.333 nan 8.250 nan 0.000 0.425 6 V N 2.205 122.159 119.914 0.066 0.000 2.709 6 V HA 0.215 4.335 4.120 0.000 0.000 0.308 6 V C -0.235 175.876 176.094 0.029 0.000 1.062 6 V CA -1.053 61.273 62.300 0.044 0.000 0.901 6 V CB 1.995 33.837 31.823 0.032 0.000 1.003 6 V HN 0.719 nan 8.190 nan 0.000 0.425 7 E N 1.725 121.935 120.200 0.017 0.000 2.392 7 E HA 0.238 4.588 4.350 0.000 0.000 0.264 7 E C -0.432 176.171 176.600 0.006 0.000 1.024 7 E CA -0.330 56.076 56.400 0.010 0.000 0.903 7 E CB 1.400 31.102 29.700 0.003 0.000 0.963 7 E HN 0.469 nan 8.360 nan 0.000 0.432 8 V N 2.763 122.682 119.914 0.008 0.000 2.720 8 V HA 0.010 4.130 4.120 0.000 0.000 0.307 8 V C 1.476 177.567 176.094 -0.004 0.000 1.071 8 V CA 1.947 64.251 62.300 0.005 0.000 1.199 8 V CB 0.396 32.224 31.823 0.008 0.000 0.900 8 V HN 1.102 nan 8.190 nan 0.000 0.494 9 G N 3.695 112.489 108.800 -0.011 0.000 2.225 9 G HA2 -0.202 3.758 3.960 0.000 0.000 0.254 9 G HA3 -0.202 3.758 3.960 0.000 0.000 0.254 9 G C 0.363 175.247 174.900 -0.026 0.000 0.988 9 G CA 0.223 45.311 45.100 -0.019 0.000 0.625 9 G HN 0.547 nan 8.290 nan 0.000 0.527 10 K N 0.335 120.721 120.400 -0.024 0.000 2.240 10 K HA 0.534 4.854 4.320 0.000 0.000 0.237 10 K C -0.067 176.508 176.600 -0.042 0.000 1.027 10 K CA -0.888 55.382 56.287 -0.027 0.000 0.937 10 K CB 0.214 32.705 32.500 -0.016 0.000 1.171 10 K HN 0.146 nan 8.250 nan 0.000 0.479 11 N N 0.319 118.994 118.700 -0.042 0.000 2.419 11 N HA 0.306 5.046 4.740 0.000 0.000 0.277 11 N C -0.885 174.597 175.510 -0.047 0.000 1.006 11 N CA -0.368 52.645 53.050 -0.060 0.000 0.923 11 N CB 1.477 39.931 38.487 -0.054 0.000 1.140 11 N HN 0.506 nan 8.380 nan 0.000 0.488 12 A N 2.280 125.044 122.820 -0.094 0.000 2.328 12 A HA 0.301 4.621 4.320 0.000 0.000 0.284 12 A C -0.989 176.529 177.584 -0.109 0.000 1.160 12 A CA -0.343 51.633 52.037 -0.102 0.000 0.818 12 A CB -0.017 18.867 19.000 -0.193 0.000 1.087 12 A HN 0.688 nan 8.150 nan 0.000 0.504 13 Y N 3.202 123.397 120.300 -0.175 0.000 2.334 13 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 13 Y C -1.037 174.698 175.900 -0.274 0.000 0.960 13 Y CA -0.716 57.272 58.100 -0.186 0.000 1.164 13 Y CB 1.079 39.490 38.460 -0.081 0.000 1.155 13 Y HN 0.523 nan 8.280 nan 0.000 0.478 14 L N 9.805 130.551 121.223 -0.794 0.000 2.318 14 L HA 0.466 4.806 4.340 0.000 0.000 0.277 14 L C -2.427 174.107 176.870 -0.560 0.000 1.008 14 L CA -2.116 52.277 54.840 -0.745 0.000 0.846 14 L CB 1.552 43.147 42.059 -0.774 0.000 1.220 14 L HN 0.520 nan 8.230 nan 0.000 0.423 15 P HA 0.128 nan 4.420 nan 0.000 0.276 15 P C -0.838 176.531 177.300 0.114 0.000 1.230 15 P CA -0.308 62.731 63.100 -0.102 0.000 0.776 15 P CB 1.785 33.576 31.700 0.150 0.000 0.888 16 c N 2.879 121.567 118.600 0.148 0.000 2.931 16 c HA 0.632 5.202 4.570 0.000 0.000 0.370 16 c C -0.830 173.330 174.090 0.117 0.000 1.071 16 c CA 0.227 56.626 56.329 0.116 0.000 1.266 16 c CB 0.726 43.253 42.510 0.029 0.000 1.691 16 c HN 0.679 nan 8.230 nan 0.000 0.511 17 S N 2.417 118.185 115.700 0.113 0.000 2.638 17 S HA 0.933 5.404 4.470 0.000 0.000 0.274 17 S C -1.669 173.065 174.600 0.223 0.000 1.157 17 S CA -0.534 57.741 58.200 0.124 0.000 0.826 17 S CB 1.846 65.087 63.200 0.069 0.000 1.139 17 S HN 1.072 nan 8.310 nan 0.000 0.474 18 Y N -1.874 118.458 120.300 0.054 0.000 2.638 18 Y HA 0.672 5.223 4.550 0.001 0.000 0.335 18 Y C -0.848 175.118 175.900 0.110 0.000 1.155 18 Y CA -1.102 57.066 58.100 0.113 0.000 1.046 18 Y CB 0.413 38.965 38.460 0.153 0.000 1.303 18 Y HN 0.407 nan 8.280 nan 0.000 0.460 19 T N 3.930 118.609 114.554 0.207 0.000 2.738 19 T HA 0.309 4.659 4.350 0.000 0.000 0.293 19 T C -0.764 173.993 174.700 0.095 0.000 0.913 19 T CA -0.066 62.078 62.100 0.073 0.000 1.103 19 T CB 0.092 69.018 68.868 0.097 0.000 0.880 19 T HN 0.596 nan 8.240 nan 0.000 0.526 20 L N 7.678 128.834 121.223 -0.111 0.000 2.255 20 L HA 0.464 4.804 4.340 0.000 0.000 0.289 20 L C -2.158 174.723 176.870 0.017 0.000 1.046 20 L CA -1.922 52.895 54.840 -0.038 0.000 0.816 20 L CB 0.342 42.283 42.059 -0.197 0.000 1.197 20 L HN 0.356 nan 8.230 nan 0.000 0.427 21 P HA 0.057 nan 4.420 nan 0.000 0.267 21 P C -0.574 176.743 177.300 0.029 0.000 1.201 21 P CA -0.087 63.041 63.100 0.048 0.000 0.775 21 P CB 0.166 31.904 31.700 0.063 0.000 0.854 22 T N 2.068 116.634 114.554 0.019 0.000 2.866 22 T HA 0.098 4.449 4.350 0.000 0.000 0.293 22 T C 0.665 175.376 174.700 0.018 0.000 1.005 22 T CA 1.027 63.135 62.100 0.013 0.000 1.162 22 T CB -0.731 68.143 68.868 0.010 0.000 0.968 22 T HN 0.676 nan 8.240 nan 0.000 0.530 23 S N 0.291 116.001 115.700 0.016 0.000 3.581 23 S HA -0.149 4.321 4.470 0.000 0.000 0.354 23 S C 0.676 175.293 174.600 0.028 0.000 1.059 23 S CA 0.145 58.356 58.200 0.019 0.000 1.060 23 S CB -2.228 60.982 63.200 0.015 0.000 0.908 23 S HN 1.220 nan 8.310 nan 0.000 0.475 24 G N 0.459 109.281 108.800 0.037 0.000 2.476 24 G HA2 0.508 4.468 3.960 0.000 0.000 0.269 24 G HA3 0.508 4.468 3.960 0.000 0.000 0.269 24 G C 0.004 174.941 174.900 0.061 0.000 1.195 24 G CA -0.214 44.920 45.100 0.057 0.000 0.843 24 G HN 0.451 nan 8.290 nan 0.000 0.545 25 T N 2.050 116.642 114.554 0.064 0.000 2.916 25 T HA 0.162 4.512 4.350 0.000 0.000 0.303 25 T C 0.939 175.693 174.700 0.089 0.000 1.025 25 T CA -0.059 62.077 62.100 0.060 0.000 1.142 25 T CB 0.488 69.384 68.868 0.046 0.000 0.947 25 T HN 0.216 nan 8.240 nan 0.000 0.544 26 L N 2.865 124.137 121.223 0.082 0.000 2.456 26 L HA 0.197 4.537 4.340 0.000 0.000 0.272 26 L C 0.236 177.136 176.870 0.050 0.000 1.189 26 L CA -0.549 54.364 54.840 0.121 0.000 0.846 26 L CB 0.203 42.318 42.059 0.093 0.000 1.111 26 L HN 0.339 nan 8.230 nan 0.000 0.475 27 V N 3.800 123.708 119.914 -0.010 0.000 2.432 27 V HA 0.228 4.348 4.120 0.000 0.000 0.275 27 V C -1.939 173.969 176.094 -0.309 0.000 1.043 27 V CA -1.641 60.480 62.300 -0.299 0.000 0.925 27 V CB 1.160 32.513 31.823 -0.784 0.000 0.985 27 V HN 0.642 nan 8.190 nan 0.000 0.466 28 P HA 0.334 nan 4.420 nan 0.000 0.269 28 P C -0.635 176.506 177.300 -0.265 0.000 1.215 28 P CA -0.185 62.805 63.100 -0.184 0.000 0.780 28 P CB 0.534 32.149 31.700 -0.143 0.000 0.898 29 M N 1.216 120.703 119.600 -0.189 0.000 2.644 29 M HA 0.688 5.168 4.480 0.000 0.000 0.273 29 M C -1.675 174.542 176.300 -0.139 0.000 1.253 29 M CA -1.099 54.066 55.300 -0.225 0.000 0.852 29 M CB 1.069 33.517 32.600 -0.252 0.000 1.708 29 M HN 0.436 nan 8.290 nan 0.000 0.471 30 c N -1.689 116.805 118.600 -0.177 0.000 2.994 30 c HA 0.926 5.496 4.570 0.000 0.000 0.305 30 c C -1.855 172.144 174.090 -0.152 0.000 1.251 30 c CA -0.683 55.597 56.329 -0.082 0.000 1.478 30 c CB 0.565 43.041 42.510 -0.055 0.000 1.922 30 c HN 0.978 nan 8.230 nan 0.000 0.472 31 W N 1.102 122.391 121.300 -0.019 0.000 2.520 31 W HA 0.624 5.285 4.660 0.002 0.000 0.323 31 W C 0.463 176.974 176.519 -0.013 0.000 1.062 31 W CA 0.364 57.705 57.345 -0.006 0.000 1.215 31 W CB 2.377 31.842 29.460 0.008 0.000 1.340 31 W HN 1.207 nan 8.180 nan 0.000 0.516 32 G N 2.014 110.962 108.800 0.246 0.000 2.612 32 G HA2 0.401 4.361 3.960 0.000 0.000 0.298 32 G HA3 0.401 4.361 3.960 0.000 0.000 0.298 32 G C -1.708 173.227 174.900 0.059 0.000 1.336 32 G CA -1.080 44.084 45.100 0.106 0.000 0.953 32 G HN 0.313 nan 8.290 nan 0.000 0.482 33 K N 0.975 121.316 120.400 -0.098 0.000 2.150 33 K HA 0.551 4.871 4.320 0.000 0.000 0.261 33 K C 0.220 176.657 176.600 -0.272 0.000 1.127 33 K CA 0.159 56.208 56.287 -0.398 0.000 0.989 33 K CB -0.085 32.166 32.500 -0.415 0.000 1.475 33 K HN 0.918 nan 8.250 nan 0.000 0.391 34 G N 2.309 110.972 108.800 -0.229 0.000 2.313 34 G HA2 0.113 4.073 3.960 0.000 0.000 0.296 34 G HA3 0.113 4.073 3.960 0.000 0.000 0.296 34 G C -1.386 173.472 174.900 -0.070 0.000 1.356 34 G CA -1.086 43.955 45.100 -0.097 0.000 0.833 34 G HN 0.274 nan 8.290 nan 0.000 0.552 35 F N 0.251 120.183 119.950 -0.030 0.000 2.545 35 F HA 0.319 4.846 4.527 -0.000 0.000 0.348 35 F C 1.633 177.430 175.800 -0.005 0.000 1.163 35 F CA 0.080 58.080 58.000 -0.002 0.000 1.331 35 F CB 0.513 39.518 39.000 0.009 0.000 1.138 35 F HN 0.391 nan 8.300 nan 0.000 0.602 36 c N 5.005 123.702 118.600 0.162 0.000 2.648 36 c HA 0.171 4.741 4.570 0.000 0.000 0.415 36 c C -1.203 172.955 174.090 0.113 0.000 1.366 36 c CA -1.020 55.359 56.329 0.082 0.000 1.756 36 c CB -1.121 41.407 42.510 0.031 0.000 2.549 36 c HN 0.493 nan 8.230 nan 0.000 0.597 37 P HA 0.042 nan 4.420 nan 0.000 0.302 37 P C 0.860 178.244 177.300 0.140 0.000 1.307 37 P CA -0.470 62.696 63.100 0.109 0.000 0.754 37 P CB 0.528 32.273 31.700 0.076 0.000 1.298 38 W N -0.005 121.290 121.300 -0.009 0.000 2.388 38 W HA -0.015 4.644 4.660 -0.003 0.000 0.294 38 W C -0.075 176.433 176.519 -0.019 0.000 1.212 38 W CA 1.146 58.483 57.345 -0.013 0.000 1.271 38 W CB 0.124 29.574 29.460 -0.015 0.000 1.126 38 W HN 0.212 nan 8.180 nan 0.000 0.535 39 S N 1.207 116.840 115.700 -0.112 0.000 2.557 39 S HA 0.274 4.744 4.470 0.000 0.000 0.291 39 S C -0.025 174.502 174.600 -0.123 0.000 1.116 39 S CA -0.521 57.542 58.200 -0.228 0.000 0.992 39 S CB 1.363 64.471 63.200 -0.154 0.000 1.028 39 S HN 0.316 nan 8.310 nan 0.000 0.484 40 Q N 1.292 121.001 119.800 -0.152 0.000 1.261 40 Q HA -0.242 4.098 4.340 0.000 0.000 0.355 40 Q C -0.722 175.222 176.000 -0.093 0.000 0.992 40 Q CA 1.575 57.306 55.803 -0.120 0.000 0.652 40 Q CB -1.379 27.299 28.738 -0.099 0.000 4.564 40 Q HN 0.848 nan 8.270 nan 0.000 0.538 41 c N 0.306 118.864 118.600 -0.071 0.000 2.707 41 c HA 0.684 5.254 4.570 0.000 0.000 0.313 41 c C 0.226 174.295 174.090 -0.034 0.000 1.209 41 c CA 0.046 56.346 56.329 -0.047 0.000 1.635 41 c CB 1.329 43.816 42.510 -0.038 0.000 2.206 41 c HN 0.739 nan 8.230 nan 0.000 0.485 42 T N -0.010 114.534 114.554 -0.017 0.000 2.928 42 T HA 0.404 4.754 4.350 0.000 0.000 0.284 42 T C 0.022 174.704 174.700 -0.031 0.000 1.008 42 T CA -0.289 61.800 62.100 -0.019 0.000 1.057 42 T CB 0.481 69.350 68.868 0.001 0.000 1.018 42 T HN 0.744 nan 8.240 nan 0.000 0.493 43 N N 0.316 118.992 118.700 -0.040 0.000 2.696 43 N HA -0.162 4.578 4.740 0.000 0.000 0.256 43 N C -0.353 175.132 175.510 -0.042 0.000 1.031 43 N CA 0.747 53.769 53.050 -0.047 0.000 0.730 43 N CB -1.116 37.333 38.487 -0.063 0.000 0.894 43 N HN 0.943 nan 8.380 nan 0.000 0.544 44 E N 0.270 120.450 120.200 -0.033 0.000 2.465 44 E HA 0.059 4.409 4.350 0.000 0.000 0.260 44 E C 1.221 177.863 176.600 0.070 0.000 0.980 44 E CA 0.319 56.729 56.400 0.016 0.000 0.927 44 E CB 0.410 30.068 29.700 -0.069 0.000 0.934 44 E HN 0.432 nan 8.360 nan 0.000 0.459 45 L N 3.536 124.780 121.223 0.033 0.000 2.547 45 L HA 0.358 4.698 4.340 0.000 0.000 0.218 45 L C 0.176 177.024 176.870 -0.037 0.000 1.048 45 L CA -0.178 54.536 54.840 -0.210 0.000 0.859 45 L CB 0.292 42.112 42.059 -0.398 0.000 1.128 45 L HN 0.419 nan 8.230 nan 0.000 0.483 46 L N -0.105 121.211 121.223 0.155 0.000 2.549 46 L HA 0.500 4.840 4.340 0.000 0.000 0.259 46 L C -1.206 175.800 176.870 0.226 0.000 0.934 46 L CA -0.360 54.586 54.840 0.176 0.000 0.865 46 L CB 2.454 44.609 42.059 0.160 0.000 1.352 46 L HN -0.026 nan 8.230 nan 0.000 0.410 47 R N 1.569 122.192 120.500 0.204 0.000 2.725 47 R HA 0.825 5.165 4.340 0.000 0.000 0.277 47 R C -1.346 175.011 176.300 0.094 0.000 0.987 47 R CA -0.097 56.083 56.100 0.134 0.000 0.901 47 R CB 2.171 32.551 30.300 0.134 0.000 1.207 47 R HN 0.737 nan 8.270 nan 0.000 0.463 48 T N -0.965 113.616 114.554 0.044 0.000 2.887 48 T HA 0.517 4.867 4.350 0.000 0.000 0.292 48 T C -0.594 174.103 174.700 -0.005 0.000 1.087 48 T CA -0.770 61.348 62.100 0.029 0.000 1.009 48 T CB 1.889 70.776 68.868 0.032 0.000 1.203 48 T HN 0.637 nan 8.240 nan 0.000 0.518 49 D N 0.239 120.638 120.400 -0.002 0.000 2.720 49 D HA 0.348 4.988 4.640 0.000 0.000 0.232 49 D C 0.744 177.035 176.300 -0.016 0.000 1.173 49 D CA -0.600 53.388 54.000 -0.020 0.000 1.082 49 D CB -0.125 40.668 40.800 -0.011 0.000 1.235 49 D HN 0.494 nan 8.370 nan 0.000 0.636 50 E N -1.171 119.021 120.200 -0.014 0.000 2.409 50 E HA 0.055 4.405 4.350 0.000 0.000 0.198 50 E C 1.666 178.275 176.600 0.015 0.000 1.024 50 E CA 0.932 57.331 56.400 -0.002 0.000 0.861 50 E CB 0.072 29.771 29.700 -0.003 0.000 0.788 50 E HN 0.292 nan 8.360 nan 0.000 0.521 51 R N -1.084 119.424 120.500 0.014 0.000 2.225 51 R HA 0.268 4.608 4.340 0.000 0.000 0.194 51 R C 0.520 176.834 176.300 0.024 0.000 0.949 51 R CA 0.144 56.255 56.100 0.019 0.000 1.088 51 R CB 0.497 30.806 30.300 0.015 0.000 1.106 51 R HN -0.034 nan 8.270 nan 0.000 0.566 52 N N -1.364 117.351 118.700 0.024 0.000 3.373 52 N HA 0.085 4.825 4.740 0.000 0.000 0.275 52 N C -1.367 174.162 175.510 0.033 0.000 1.489 52 N CA -0.480 52.587 53.050 0.029 0.000 0.872 52 N CB 1.157 39.658 38.487 0.023 0.000 1.555 52 N HN -0.228 nan 8.380 nan 0.000 0.500 53 V N 1.179 121.114 119.914 0.036 0.000 2.720 53 V HA 0.079 4.199 4.120 0.000 0.000 0.307 53 V C 1.577 177.697 176.094 0.044 0.000 1.071 53 V CA 1.408 63.734 62.300 0.043 0.000 1.199 53 V CB 0.672 32.515 31.823 0.033 0.000 0.900 53 V HN 0.932 nan 8.190 nan 0.000 0.494 54 T N 0.588 115.182 114.554 0.067 0.000 2.958 54 T HA 0.214 4.564 4.350 0.000 0.000 0.256 54 T C -0.209 174.583 174.700 0.153 0.000 0.983 54 T CA 0.008 62.157 62.100 0.082 0.000 0.924 54 T CB 0.127 69.036 68.868 0.068 0.000 1.136 54 T HN 0.526 nan 8.240 nan 0.000 0.506 55 Y N 1.100 121.404 120.300 0.006 0.000 2.479 55 Y HA 0.605 5.155 4.550 0.000 0.000 0.338 55 Y C -1.645 174.262 175.900 0.012 0.000 1.055 55 Y CA -1.067 57.036 58.100 0.004 0.000 1.023 55 Y CB 1.985 40.441 38.460 -0.006 0.000 1.287 55 Y HN 0.183 nan 8.280 nan 0.000 0.447 56 Q N 6.384 125.718 119.800 -0.776 0.000 2.274 56 Q HA 0.280 4.620 4.340 0.000 0.000 0.268 56 Q C -0.234 175.280 176.000 -0.811 0.000 1.015 56 Q CA -0.626 54.840 55.803 -0.562 0.000 0.775 56 Q CB 2.077 30.678 28.738 -0.228 0.000 1.256 56 Q HN 0.920 nan 8.270 nan 0.000 0.442 57 K N 1.784 121.833 120.400 -0.585 0.000 2.026 57 K HA -0.073 4.247 4.320 0.000 0.000 0.208 57 K C 0.207 176.747 176.600 -0.099 0.000 1.048 57 K CA 1.856 57.944 56.287 -0.331 0.000 0.929 57 K CB 0.186 32.559 32.500 -0.211 0.000 0.713 57 K HN 0.627 nan 8.250 nan 0.000 0.439 58 S N -2.183 113.553 115.700 0.059 0.000 2.672 58 S HA 0.121 4.591 4.470 0.000 0.000 0.271 58 S C 0.554 175.191 174.600 0.061 0.000 1.171 58 S CA -0.297 57.946 58.200 0.071 0.000 0.817 58 S CB 1.142 64.416 63.200 0.124 0.000 1.150 58 S HN 0.196 nan 8.310 nan 0.000 0.478 59 S N 0.260 115.961 115.700 0.002 0.000 2.474 59 S HA -0.013 4.457 4.470 0.000 0.000 0.235 59 S C 1.540 176.099 174.600 -0.067 0.000 0.997 59 S CA 0.292 58.475 58.200 -0.028 0.000 0.949 59 S CB -0.592 62.587 63.200 -0.034 0.000 0.766 59 S HN 0.642 nan 8.310 nan 0.000 0.517 60 R N -0.110 120.319 120.500 -0.119 0.000 2.189 60 R HA 0.053 4.394 4.340 0.000 0.000 0.223 60 R C -0.400 175.643 176.300 -0.428 0.000 1.092 60 R CA 0.765 56.683 56.100 -0.304 0.000 0.989 60 R CB -0.122 29.899 30.300 -0.465 0.000 0.876 60 R HN 0.528 nan 8.270 nan 0.000 0.457 61 Y N 0.708 120.950 120.300 -0.097 0.000 2.342 61 Y HA 0.306 4.856 4.550 0.000 0.000 0.338 61 Y C -0.074 175.749 175.900 -0.128 0.000 0.965 61 Y CA -0.525 57.497 58.100 -0.130 0.000 1.159 61 Y CB 1.405 39.799 38.460 -0.110 0.000 1.157 61 Y HN -0.155 nan 8.280 nan 0.000 0.486 62 Q N 3.046 122.826 119.800 -0.033 0.000 2.359 62 Q HA 0.477 4.817 4.340 0.000 0.000 0.274 62 Q C -1.196 174.765 176.000 -0.065 0.000 1.074 62 Q CA -1.054 54.725 55.803 -0.040 0.000 0.810 62 Q CB 2.998 31.707 28.738 -0.047 0.000 1.342 62 Q HN 0.624 nan 8.270 nan 0.000 0.427 63 L N 2.599 123.811 121.223 -0.018 0.000 2.433 63 L HA 0.061 4.401 4.340 0.000 0.000 0.275 63 L C 1.068 177.942 176.870 0.006 0.000 1.128 63 L CA 0.020 54.862 54.840 0.004 0.000 0.875 63 L CB 0.356 42.449 42.059 0.057 0.000 1.171 63 L HN 0.555 nan 8.230 nan 0.000 0.463 64 K N 2.642 123.045 120.400 0.006 0.000 2.262 64 K HA 0.125 4.445 4.320 0.000 0.000 0.200 64 K C 0.768 177.425 176.600 0.095 0.000 1.049 64 K CA 0.538 56.862 56.287 0.062 0.000 0.979 64 K CB 0.248 32.833 32.500 0.141 0.000 0.773 64 K HN 0.681 nan 8.250 nan 0.000 0.474 65 G N -0.677 108.181 108.800 0.097 0.000 2.606 65 G HA2 0.138 4.098 3.960 0.000 0.000 0.262 65 G HA3 0.138 4.098 3.960 0.000 0.000 0.262 65 G C -1.213 173.721 174.900 0.056 0.000 1.394 65 G CA -0.423 44.730 45.100 0.089 0.000 1.044 65 G HN 0.164 nan 8.290 nan 0.000 0.553 66 D N 0.095 120.519 120.400 0.041 0.000 2.412 66 D HA 0.151 4.791 4.640 0.000 0.000 0.224 66 D C 1.880 178.191 176.300 0.019 0.000 1.093 66 D CA -0.616 53.399 54.000 0.025 0.000 0.850 66 D CB 1.009 41.817 40.800 0.013 0.000 1.046 66 D HN 0.280 nan 8.370 nan 0.000 0.507 67 L N 2.444 123.690 121.223 0.037 0.000 2.261 67 L HA -0.068 4.272 4.340 0.000 0.000 0.216 67 L C 0.875 177.757 176.870 0.020 0.000 1.114 67 L CA 1.105 55.975 54.840 0.049 0.000 0.777 67 L CB -0.275 41.829 42.059 0.074 0.000 0.910 67 L HN 0.150 nan 8.230 nan 0.000 0.440 68 N N 1.080 119.786 118.700 0.010 0.000 2.515 68 N HA -0.047 4.693 4.740 0.000 0.000 0.185 68 N C 0.871 176.363 175.510 -0.030 0.000 1.109 68 N CA 0.859 53.910 53.050 0.001 0.000 0.903 68 N CB 0.087 38.578 38.487 0.007 0.000 0.969 68 N HN 0.628 nan 8.380 nan 0.000 0.450 69 K N -0.546 119.821 120.400 -0.055 0.000 2.413 69 K HA 0.201 4.521 4.320 0.000 0.000 0.204 69 K C 0.567 177.051 176.600 -0.194 0.000 1.041 69 K CA 0.056 56.290 56.287 -0.089 0.000 1.082 69 K CB 1.119 33.588 32.500 -0.051 0.000 0.871 69 K HN 0.051 nan 8.250 nan 0.000 0.535 70 G N 2.530 111.159 108.800 -0.285 0.000 2.143 70 G HA2 -0.238 3.722 3.960 0.000 0.000 0.249 70 G HA3 -0.238 3.722 3.960 0.000 0.000 0.249 70 G C -0.408 174.311 174.900 -0.301 0.000 0.981 70 G CA 0.310 45.020 45.100 -0.650 0.000 0.665 70 G HN 0.384 nan 8.290 nan 0.000 0.528 71 D N 0.653 120.995 120.400 -0.096 0.000 2.428 71 D HA 0.450 5.090 4.640 0.000 0.000 0.221 71 D C 1.173 177.518 176.300 0.074 0.000 1.123 71 D CA 0.109 54.116 54.000 0.012 0.000 0.869 71 D CB 0.929 41.749 40.800 0.033 0.000 1.032 71 D HN 0.682 nan 8.370 nan 0.000 0.506 72 V N 1.408 121.401 119.914 0.132 0.000 2.933 72 V HA 0.372 4.493 4.120 0.000 0.000 0.374 72 V C 0.434 176.723 176.094 0.324 0.000 1.321 72 V CA -0.757 61.668 62.300 0.208 0.000 1.290 72 V CB -0.372 31.575 31.823 0.208 0.000 1.346 72 V HN 0.273 nan 8.190 nan 0.000 0.560 73 S N 2.090 117.889 115.700 0.165 0.000 2.560 73 S HA 0.526 4.996 4.470 0.000 0.000 0.284 73 S C -0.346 174.151 174.600 -0.172 0.000 1.327 73 S CA 0.029 58.225 58.200 -0.006 0.000 1.055 73 S CB 1.337 64.405 63.200 -0.220 0.000 0.868 73 S HN 0.600 nan 8.310 nan 0.000 0.506 74 L N 3.875 124.777 121.223 -0.534 0.000 2.309 74 L HA 0.687 5.027 4.340 0.000 0.000 0.282 74 L C -0.734 175.776 176.870 -0.600 0.000 1.036 74 L CA -0.420 53.960 54.840 -0.767 0.000 0.806 74 L CB 1.199 42.242 42.059 -1.694 0.000 1.220 74 L HN 0.617 nan 8.230 nan 0.000 0.429 75 I N 5.196 125.554 120.570 -0.355 0.000 2.412 75 I HA 0.490 4.660 4.170 0.000 0.000 0.296 75 I C -0.840 175.109 176.117 -0.280 0.000 0.987 75 I CA -0.130 61.022 61.300 -0.246 0.000 1.180 75 I CB 1.169 39.115 38.000 -0.090 0.000 1.340 75 I HN 0.493 nan 8.210 nan 0.000 0.455 76 I N 7.742 128.133 120.570 -0.300 0.000 2.382 76 I HA 0.343 4.513 4.170 0.000 0.000 0.285 76 I C -0.288 175.659 176.117 -0.283 0.000 1.007 76 I CA -0.793 60.286 61.300 -0.367 0.000 1.142 76 I CB 0.876 38.661 38.000 -0.358 0.000 1.289 76 I HN 0.433 nan 8.210 nan 0.000 0.453 77 K N 4.068 124.294 120.400 -0.289 0.000 2.237 77 K HA 0.186 4.506 4.320 0.000 0.000 0.270 77 K C 0.442 176.941 176.600 -0.167 0.000 1.015 77 K CA -0.530 55.644 56.287 -0.188 0.000 0.949 77 K CB 0.300 32.704 32.500 -0.160 0.000 0.976 77 K HN 0.538 nan 8.250 nan 0.000 0.472 78 N N 0.649 119.284 118.700 -0.109 0.000 2.671 78 N HA -0.168 4.572 4.740 0.000 0.000 0.261 78 N C -0.742 174.724 175.510 -0.075 0.000 1.053 78 N CA 0.545 53.547 53.050 -0.080 0.000 0.732 78 N CB -1.064 37.378 38.487 -0.074 0.000 0.887 78 N HN 0.446 nan 8.380 nan 0.000 0.546 79 V N -0.631 119.245 119.914 -0.064 0.000 2.811 79 V HA 0.729 4.849 4.120 0.000 0.000 0.302 79 V C 1.180 177.269 176.094 -0.008 0.000 1.063 79 V CA 0.256 62.532 62.300 -0.041 0.000 1.088 79 V CB 1.321 33.126 31.823 -0.030 0.000 0.982 79 V HN 0.586 nan 8.190 nan 0.000 0.485 80 T N 1.510 116.074 114.554 0.017 0.000 2.910 80 T HA 0.509 4.859 4.350 0.000 0.000 0.287 80 T C 0.678 175.423 174.700 0.075 0.000 1.050 80 T CA -0.296 61.826 62.100 0.037 0.000 1.011 80 T CB 1.431 70.320 68.868 0.035 0.000 1.195 80 T HN 0.686 nan 8.240 nan 0.000 0.540 81 L N 0.846 122.119 121.223 0.083 0.000 2.129 81 L HA -0.018 4.322 4.340 0.000 0.000 0.212 81 L C 2.052 179.071 176.870 0.249 0.000 1.087 81 L CA 2.160 57.080 54.840 0.132 0.000 0.757 81 L CB -1.084 41.024 42.059 0.082 0.000 0.896 81 L HN 0.958 nan 8.230 nan 0.000 0.434 82 D N -1.069 119.430 120.400 0.165 0.000 2.263 82 D HA -0.181 4.459 4.640 0.000 0.000 0.208 82 D C 1.434 177.794 176.300 0.099 0.000 0.971 82 D CA 0.925 55.006 54.000 0.135 0.000 0.867 82 D CB -0.013 40.837 40.800 0.084 0.000 0.929 82 D HN 0.420 nan 8.370 nan 0.000 0.492 83 D N -0.324 120.160 120.400 0.139 0.000 2.363 83 D HA -0.084 4.556 4.640 0.000 0.000 0.220 83 D C 0.696 177.136 176.300 0.233 0.000 0.994 83 D CA 0.225 54.333 54.000 0.180 0.000 0.890 83 D CB -0.360 40.527 40.800 0.144 0.000 0.906 83 D HN 0.608 nan 8.370 nan 0.000 0.530 84 H N 0.117 119.277 119.070 0.151 0.000 2.771 84 H HA 0.391 4.948 4.556 0.000 0.000 0.364 84 H C 0.675 176.091 175.328 0.146 0.000 1.133 84 H CA 0.829 56.971 56.048 0.157 0.000 1.423 84 H CB 1.004 30.825 29.762 0.099 0.000 1.425 84 H HN 0.139 nan 8.280 nan 0.000 0.606 85 G N 1.445 110.330 108.800 0.143 0.000 2.293 85 G HA2 -0.064 3.896 3.960 0.000 0.000 0.282 85 G HA3 -0.064 3.896 3.960 0.000 0.000 0.282 85 G C -1.191 173.721 174.900 0.019 0.000 1.299 85 G CA -0.349 44.744 45.100 -0.013 0.000 1.018 85 G HN 0.788 nan 8.290 nan 0.000 0.478 86 T N 0.838 115.289 114.554 -0.172 0.000 2.856 86 T HA 0.606 4.956 4.350 0.000 0.000 0.292 86 T C -0.912 173.581 174.700 -0.346 0.000 0.980 86 T CA 0.512 62.459 62.100 -0.255 0.000 1.091 86 T CB 0.677 69.154 68.868 -0.651 0.000 0.936 86 T HN 0.414 nan 8.240 nan 0.000 0.503 87 Y N 0.524 120.781 120.300 -0.071 0.000 2.446 87 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 87 Y C 0.217 176.146 175.900 0.049 0.000 0.984 87 Y CA -0.983 57.151 58.100 0.056 0.000 1.058 87 Y CB 1.609 40.165 38.460 0.160 0.000 1.220 87 Y HN 0.681 nan 8.280 nan 0.000 0.455 88 c N 3.528 122.241 118.600 0.187 0.000 2.319 88 c HA 0.680 5.250 4.570 0.000 0.000 0.323 88 c C -0.389 173.568 174.090 -0.221 0.000 1.277 88 c CA -0.841 55.483 56.329 -0.008 0.000 1.517 88 c CB -0.812 41.679 42.510 -0.032 0.000 2.206 88 c HN 0.973 nan 8.230 nan 0.000 0.486 89 c N 7.908 126.162 118.600 -0.577 0.000 2.264 89 c HA 0.728 5.298 4.570 0.000 0.000 0.324 89 c C -0.093 173.663 174.090 -0.557 0.000 1.267 89 c CA -0.358 55.327 56.329 -1.073 0.000 1.618 89 c CB -0.467 41.089 42.510 -1.591 0.000 2.278 89 c HN 1.023 nan 8.230 nan 0.000 0.499 90 R N 5.789 126.009 120.500 -0.468 0.000 2.439 90 R HA 0.658 4.998 4.340 0.000 0.000 0.310 90 R C -1.409 174.682 176.300 -0.349 0.000 0.955 90 R CA -0.541 55.370 56.100 -0.315 0.000 0.853 90 R CB 0.880 31.041 30.300 -0.232 0.000 1.171 90 R HN 0.834 nan 8.270 nan 0.000 0.449 91 I N 4.438 124.792 120.570 -0.361 0.000 2.328 91 I HA 0.171 4.341 4.170 0.000 0.000 0.287 91 I C 0.218 175.991 176.117 -0.574 0.000 1.012 91 I CA -0.308 60.657 61.300 -0.559 0.000 1.195 91 I CB 1.882 39.451 38.000 -0.717 0.000 1.350 91 I HN 0.464 nan 8.210 nan 0.000 0.464 92 Q N 6.215 125.700 119.800 -0.525 0.000 3.150 92 Q HA 0.261 4.601 4.340 0.000 0.000 0.297 92 Q C -0.886 174.918 176.000 -0.326 0.000 1.382 92 Q CA -0.508 55.087 55.803 -0.346 0.000 1.059 92 Q CB -0.025 28.561 28.738 -0.253 0.000 1.559 92 Q HN 0.444 nan 8.270 nan 0.000 0.548 93 F N 2.227 122.059 119.950 -0.197 0.000 2.612 93 F HA 0.027 4.553 4.527 -0.000 0.000 0.389 93 F C -1.548 174.181 175.800 -0.118 0.000 1.055 93 F CA -1.782 56.125 58.000 -0.154 0.000 1.232 93 F CB -0.279 38.643 39.000 -0.131 0.000 1.044 93 F HN 0.258 nan 8.300 nan 0.000 0.560 94 P HA 0.211 nan 4.420 nan 0.000 0.264 94 P C 0.097 177.410 177.300 0.022 0.000 1.179 94 P CA 0.711 63.827 63.100 0.027 0.000 0.763 94 P CB 0.337 32.055 31.700 0.030 0.000 0.806 95 G N 1.334 110.129 108.800 -0.008 0.000 2.617 95 G HA2 -0.009 3.952 3.960 0.000 0.000 0.686 95 G HA3 -0.009 3.952 3.960 0.000 0.000 0.686 95 G C -1.242 173.641 174.900 -0.029 0.000 1.214 95 G CA -0.999 44.093 45.100 -0.012 0.000 0.796 95 G HN 0.661 nan 8.290 nan 0.000 0.654 96 L N 2.864 124.074 121.223 -0.021 0.000 2.499 96 L HA 0.576 4.916 4.340 0.000 0.000 0.273 96 L C 1.674 178.526 176.870 -0.030 0.000 1.195 96 L CA 1.465 56.288 54.840 -0.027 0.000 0.882 96 L CB -0.104 41.967 42.059 0.020 0.000 1.133 96 L HN 1.053 nan 8.230 nan 0.000 0.483 97 M N 3.074 122.623 119.600 -0.084 0.000 2.503 97 M HA -0.352 4.128 4.480 0.000 0.000 0.199 97 M C 0.451 176.729 176.300 -0.036 0.000 0.466 97 M CA 1.201 56.461 55.300 -0.067 0.000 0.510 97 M CB -1.958 30.660 32.600 0.032 0.000 1.858 97 M HN 0.861 nan 8.290 nan 0.000 0.799 98 N N -0.262 118.418 118.700 -0.034 0.000 2.325 98 N HA 0.025 4.765 4.740 0.000 0.000 0.182 98 N C -0.267 175.287 175.510 0.074 0.000 1.088 98 N CA -0.470 52.584 53.050 0.007 0.000 0.879 98 N CB 0.382 38.881 38.487 0.020 0.000 0.983 98 N HN 0.362 nan 8.380 nan 0.000 0.471 99 D N 1.799 122.208 120.400 0.014 0.000 2.488 99 D HA -0.045 4.595 4.640 0.000 0.000 0.238 99 D C 0.107 176.440 176.300 0.055 0.000 1.138 99 D CA 0.741 54.747 54.000 0.009 0.000 0.873 99 D CB 0.672 41.402 40.800 -0.117 0.000 1.183 99 D HN 0.022 nan 8.370 nan 0.000 0.458 100 K N 2.455 122.916 120.400 0.101 0.000 2.253 100 K HA 0.188 4.508 4.320 0.000 0.000 0.277 100 K C -0.597 175.981 176.600 -0.037 0.000 1.053 100 K CA -0.538 55.797 56.287 0.080 0.000 0.892 100 K CB 0.393 33.022 32.500 0.215 0.000 1.102 100 K HN 0.192 nan 8.250 nan 0.000 0.469 101 K N 4.765 125.147 120.400 -0.031 0.000 2.307 101 K HA 0.324 4.644 4.320 0.000 0.000 0.263 101 K C -1.212 175.361 176.600 -0.045 0.000 0.973 101 K CA -0.966 55.284 56.287 -0.061 0.000 0.846 101 K CB 1.480 33.962 32.500 -0.031 0.000 1.100 101 K HN 0.350 nan 8.250 nan 0.000 0.438 102 L N 2.351 123.518 121.223 -0.094 0.000 2.362 102 L HA 0.378 4.718 4.340 0.000 0.000 0.275 102 L C -1.171 175.662 176.870 -0.060 0.000 0.998 102 L CA -0.117 54.684 54.840 -0.064 0.000 0.820 102 L CB 1.695 43.697 42.059 -0.094 0.000 1.270 102 L HN 0.555 nan 8.230 nan 0.000 0.415 103 E N 5.308 125.505 120.200 -0.005 0.000 2.199 103 E HA 0.681 5.031 4.350 0.000 0.000 0.269 103 E C -1.432 175.197 176.600 0.048 0.000 0.899 103 E CA -0.548 55.847 56.400 -0.009 0.000 0.772 103 E CB 2.211 31.874 29.700 -0.062 0.000 1.155 103 E HN 0.524 nan 8.360 nan 0.000 0.408 104 L N 2.120 123.399 121.223 0.094 0.000 2.388 104 L HA 0.530 4.870 4.340 0.000 0.000 0.264 104 L C -0.582 176.391 176.870 0.171 0.000 0.998 104 L CA -1.202 53.739 54.840 0.168 0.000 0.817 104 L CB 1.785 43.932 42.059 0.148 0.000 1.338 104 L HN 0.253 nan 8.230 nan 0.000 0.414 105 K N 2.193 122.719 120.400 0.209 0.000 2.183 105 K HA 0.569 4.889 4.320 0.000 0.000 0.274 105 K C -1.259 175.501 176.600 0.267 0.000 1.009 105 K CA -0.302 56.103 56.287 0.197 0.000 0.888 105 K CB 1.229 33.816 32.500 0.146 0.000 1.078 105 K HN 0.402 nan 8.250 nan 0.000 0.459 106 L N 4.189 125.575 121.223 0.271 0.000 2.305 106 L HA 0.502 4.843 4.340 0.000 0.000 0.284 106 L C -1.308 175.702 176.870 0.233 0.000 1.013 106 L CA 0.012 54.988 54.840 0.226 0.000 0.819 106 L CB 1.347 43.484 42.059 0.131 0.000 1.227 106 L HN 0.671 nan 8.230 nan 0.000 0.417 107 D N 5.265 125.776 120.400 0.184 0.000 2.248 107 D HA 0.454 5.094 4.640 0.000 0.000 0.246 107 D C -0.619 175.748 176.300 0.111 0.000 1.027 107 D CA -0.145 53.943 54.000 0.146 0.000 0.853 107 D CB 2.438 43.297 40.800 0.097 0.000 1.243 107 D HN 0.289 nan 8.370 nan 0.000 0.462 108 I N 2.081 122.706 120.570 0.091 0.000 2.339 108 I HA 0.232 4.402 4.170 0.000 0.000 0.290 108 I C 0.633 176.768 176.117 0.030 0.000 0.994 108 I CA -0.636 60.703 61.300 0.065 0.000 1.191 108 I CB 1.172 39.222 38.000 0.083 0.000 1.343 108 I HN 0.332 nan 8.210 nan 0.000 0.458 109 K N 0.000 120.416 120.400 0.026 0.000 2.780 109 K HA 0.000 4.320 4.320 0.000 0.000 0.191 109 K CA 0.000 56.295 56.287 0.014 0.000 0.838 109 K CB 0.000 32.509 32.500 0.015 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543