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 1ptf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKEFHIVA ETGIHARPAT LLVQTASKFN SDINLEYKGK SVNLKSIMGV DATA SEQUENCE MSLGVGQGSD VTITVDGADE AEGMAAIVET LQKEGLA 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 E N 3.555 123.746 120.200 -0.014 0.000 2.238 2 E HA 0.557 4.914 4.350 0.012 0.000 0.267 2 E C -1.655 174.938 176.600 -0.012 0.000 0.887 2 E CA -0.873 55.517 56.400 -0.018 0.000 0.769 2 E CB 3.248 32.933 29.700 -0.024 0.000 1.187 2 E HN 0.558 nan 8.360 nan 0.000 0.416 3 K N 2.143 122.531 120.400 -0.020 0.000 2.427 3 K HA 0.467 4.794 4.320 0.012 0.000 0.252 3 K C -1.412 175.153 176.600 -0.058 0.000 0.931 3 K CA -0.645 55.630 56.287 -0.019 0.000 0.793 3 K CB 1.903 34.392 32.500 -0.019 0.000 1.211 3 K HN 0.346 nan 8.250 nan 0.000 0.426 4 K N 2.141 122.494 120.400 -0.078 0.000 2.523 4 K HA 0.205 4.532 4.320 0.012 0.000 0.257 4 K C -1.654 174.712 176.600 -0.389 0.000 0.932 4 K CA -0.658 55.467 56.287 -0.271 0.000 0.812 4 K CB 2.025 34.313 32.500 -0.352 0.000 1.326 4 K HN 0.638 nan 8.250 nan 0.000 0.433 5 E N 2.715 122.624 120.200 -0.486 0.000 2.214 5 E HA 0.441 4.799 4.350 0.012 0.000 0.274 5 E C -1.342 174.872 176.600 -0.643 0.000 0.977 5 E CA -0.603 55.583 56.400 -0.356 0.000 0.827 5 E CB 0.756 30.356 29.700 -0.168 0.000 1.130 5 E HN 0.321 nan 8.360 nan 0.000 0.394 6 F N 0.872 120.847 119.950 0.041 0.000 2.613 6 F HA 0.277 4.810 4.527 0.010 0.000 0.310 6 F C -0.535 175.330 175.800 0.108 0.000 1.085 6 F CA -0.886 57.145 58.000 0.053 0.000 0.945 6 F CB 1.659 40.672 39.000 0.021 0.000 1.298 6 F HN 0.469 nan 8.300 nan 0.000 0.455 7 H N 2.660 121.847 119.070 0.195 0.000 2.539 7 H HA 0.555 5.118 4.556 0.012 0.000 0.332 7 H C -1.004 174.371 175.328 0.078 0.000 1.031 7 H CA -0.692 55.417 56.048 0.102 0.000 1.206 7 H CB 0.741 30.544 29.762 0.068 0.000 1.446 7 H HN 0.372 nan 8.280 nan 0.000 0.496 8 I N 7.062 127.530 120.570 -0.169 0.000 2.441 8 I HA -0.014 4.163 4.170 0.012 0.000 0.287 8 I C 1.241 177.175 176.117 -0.304 0.000 1.049 8 I CA -0.019 61.166 61.300 -0.192 0.000 1.381 8 I CB 1.033 38.920 38.000 -0.187 0.000 1.409 8 I HN 0.695 nan 8.210 nan 0.000 0.523 9 V N 2.913 122.728 119.914 -0.165 0.000 3.502 9 V HA 0.458 4.585 4.120 0.012 0.000 0.288 9 V C 0.855 176.904 176.094 -0.075 0.000 1.461 9 V CA -0.217 62.008 62.300 -0.126 0.000 1.029 9 V CB 0.155 31.951 31.823 -0.046 0.000 0.843 9 V HN 0.642 nan 8.190 nan 0.000 0.438 10 A N 0.956 123.734 122.820 -0.070 0.000 2.462 10 A HA 0.346 4.674 4.320 0.012 0.000 0.243 10 A C 1.242 178.805 177.584 -0.035 0.000 1.076 10 A CA 0.143 52.154 52.037 -0.044 0.000 0.773 10 A CB 0.165 19.138 19.000 -0.044 0.000 1.010 10 A HN 0.453 nan 8.150 nan 0.000 0.493 11 E N 1.067 121.255 120.200 -0.020 0.000 2.204 11 E HA -0.160 4.198 4.350 0.012 0.000 0.195 11 E C 1.883 178.482 176.600 -0.000 0.000 0.990 11 E CA 1.863 58.256 56.400 -0.012 0.000 0.821 11 E CB -0.203 29.492 29.700 -0.009 0.000 0.750 11 E HN 0.959 nan 8.360 nan 0.000 0.477 12 T N -2.210 112.350 114.554 0.010 0.000 3.088 12 T HA 0.226 4.583 4.350 0.012 0.000 0.259 12 T C 1.217 175.993 174.700 0.127 0.000 1.122 12 T CA 0.546 62.673 62.100 0.046 0.000 1.095 12 T CB 0.103 68.996 68.868 0.043 0.000 0.930 12 T HN 0.279 nan 8.240 nan 0.000 0.508 13 G N 1.947 110.777 108.800 0.051 0.000 2.601 13 G HA2 -0.211 3.756 3.960 0.012 0.000 0.252 13 G HA3 -0.211 3.756 3.960 0.012 0.000 0.252 13 G C -0.274 174.582 174.900 -0.074 0.000 1.294 13 G CA -0.234 44.874 45.100 0.013 0.000 0.912 13 G HN 0.675 nan 8.290 nan 0.000 0.574 14 I N 2.236 122.640 120.570 -0.277 0.000 2.241 14 I HA 0.445 4.622 4.170 0.012 0.000 0.294 14 I C 0.312 176.065 176.117 -0.607 0.000 1.145 14 I CA -0.111 60.984 61.300 -0.341 0.000 1.261 14 I CB -0.230 37.586 38.000 -0.307 0.000 1.475 14 I HN 0.468 nan 8.210 nan 0.000 0.533 15 H N 2.969 122.007 119.070 -0.053 0.000 2.990 15 H HA 0.765 5.329 4.556 0.013 0.000 0.343 15 H C 0.355 175.663 175.328 -0.033 0.000 1.270 15 H CA 0.056 56.081 56.048 -0.038 0.000 1.118 15 H CB 1.446 31.187 29.762 -0.034 0.000 1.861 15 H HN 0.573 nan 8.280 nan 0.000 0.544 16 A N 0.445 123.332 122.820 0.111 0.000 5.949 16 A HA -0.332 3.995 4.320 0.012 0.000 0.275 16 A C 1.818 179.413 177.584 0.018 0.000 2.055 16 A CA 1.437 53.504 52.037 0.050 0.000 0.713 16 A CB -1.262 17.765 19.000 0.046 0.000 1.146 16 A HN 0.964 nan 8.150 nan 0.000 0.370 17 R N 0.305 120.810 120.500 0.008 0.000 2.119 17 R HA -0.145 4.202 4.340 0.012 0.000 0.246 17 R C -0.688 175.604 176.300 -0.014 0.000 1.146 17 R CA 2.337 58.434 56.100 -0.004 0.000 0.962 17 R CB -1.247 29.050 30.300 -0.005 0.000 0.863 17 R HN 0.597 nan 8.270 nan 0.000 0.442 18 P HA -0.113 nan 4.420 nan 0.000 0.216 18 P C 0.720 177.990 177.300 -0.050 0.000 1.150 18 P CA 2.016 65.095 63.100 -0.035 0.000 0.837 18 P CB -0.045 31.633 31.700 -0.037 0.000 0.786 19 A N -0.495 122.295 122.820 -0.050 0.000 1.897 19 A HA -0.159 4.168 4.320 0.012 0.000 0.215 19 A C 2.280 179.837 177.584 -0.045 0.000 1.181 19 A CA 2.407 54.402 52.037 -0.069 0.000 0.620 19 A CB -1.956 16.996 19.000 -0.081 0.000 0.821 19 A HN 0.331 nan 8.150 nan 0.000 0.443 20 T N -1.377 113.161 114.554 -0.027 0.000 2.777 20 T HA -0.064 4.293 4.350 0.012 0.000 0.266 20 T C 1.857 176.545 174.700 -0.020 0.000 1.040 20 T CA 1.420 63.508 62.100 -0.019 0.000 1.141 20 T CB -0.581 68.281 68.868 -0.011 0.000 0.868 20 T HN 0.273 nan 8.240 nan 0.000 0.444 21 L N -0.015 121.195 121.223 -0.022 0.000 2.046 21 L HA 0.045 4.392 4.340 0.012 0.000 0.208 21 L C 2.667 179.525 176.870 -0.020 0.000 1.077 21 L CA 0.946 55.774 54.840 -0.020 0.000 0.747 21 L CB -0.653 41.393 42.059 -0.021 0.000 0.896 21 L HN 0.254 nan 8.230 nan 0.000 0.432 22 L N -0.348 120.854 121.223 -0.035 0.000 1.994 22 L HA -0.170 4.178 4.340 0.012 0.000 0.208 22 L C 2.405 179.264 176.870 -0.018 0.000 1.071 22 L CA 1.721 56.537 54.840 -0.040 0.000 0.745 22 L CB -0.483 41.531 42.059 -0.074 0.000 0.892 22 L HN -0.088 nan 8.230 nan 0.000 0.431 23 V N -0.327 119.575 119.914 -0.020 0.000 2.392 23 V HA -0.344 3.783 4.120 0.012 0.000 0.249 23 V C 2.614 178.711 176.094 0.006 0.000 1.059 23 V CA 2.047 64.343 62.300 -0.006 0.000 1.051 23 V CB -0.725 31.091 31.823 -0.012 0.000 0.658 23 V HN 0.579 nan 8.190 nan 0.000 0.455 24 Q N -0.602 119.197 119.800 -0.002 0.000 2.084 24 Q HA -0.195 4.152 4.340 0.012 0.000 0.202 24 Q C 2.383 178.385 176.000 0.004 0.000 0.978 24 Q CA 2.095 57.895 55.803 -0.005 0.000 0.844 24 Q CB -0.321 28.409 28.738 -0.012 0.000 0.898 24 Q HN 0.636 nan 8.270 nan 0.000 0.426 25 T N 0.628 115.199 114.554 0.028 0.000 2.777 25 T HA -0.123 4.234 4.350 0.012 0.000 0.266 25 T C 1.860 176.671 174.700 0.186 0.000 1.040 25 T CA 1.159 63.310 62.100 0.085 0.000 1.141 25 T CB -0.245 68.681 68.868 0.097 0.000 0.868 25 T HN 0.388 nan 8.240 nan 0.000 0.444 26 A N 1.316 124.224 122.820 0.147 0.000 1.902 26 A HA -0.082 4.245 4.320 0.012 0.000 0.217 26 A C 2.521 180.220 177.584 0.191 0.000 1.181 26 A CA 1.787 53.946 52.037 0.202 0.000 0.623 26 A CB -0.822 18.233 19.000 0.092 0.000 0.818 26 A HN 0.432 nan 8.150 nan 0.000 0.443 27 S N -0.313 115.431 115.700 0.074 0.000 2.500 27 S HA -0.087 4.390 4.470 0.012 0.000 0.239 27 S C 1.562 176.128 174.600 -0.056 0.000 0.989 27 S CA 1.226 59.437 58.200 0.017 0.000 0.951 27 S CB -0.170 63.027 63.200 -0.005 0.000 0.759 27 S HN 0.627 nan 8.310 nan 0.000 0.523 28 K N -0.051 120.251 120.400 -0.162 0.000 2.459 28 K HA 0.132 4.459 4.320 0.012 0.000 0.193 28 K C -0.410 175.804 176.600 -0.644 0.000 1.030 28 K CA 0.357 56.380 56.287 -0.440 0.000 1.026 28 K CB 0.140 32.225 32.500 -0.691 0.000 0.809 28 K HN 0.268 nan 8.250 nan 0.000 0.504 29 F N 0.383 120.331 119.950 -0.002 0.000 2.483 29 F HA 0.252 4.780 4.527 0.003 0.000 0.329 29 F C 1.373 177.174 175.800 0.001 0.000 1.064 29 F CA -1.019 56.982 58.000 0.001 0.000 0.986 29 F CB 0.800 39.802 39.000 0.002 0.000 1.218 29 F HN -0.185 nan 8.300 nan 0.000 0.484 30 N N -0.150 118.665 118.700 0.192 0.000 2.395 30 N HA -0.025 4.723 4.740 0.012 0.000 0.175 30 N C 0.255 175.825 175.510 0.100 0.000 1.029 30 N CA 0.325 53.438 53.050 0.105 0.000 0.897 30 N CB 0.026 38.556 38.487 0.073 0.000 0.991 30 N HN 0.375 nan 8.380 nan 0.000 0.441 31 S N 1.539 117.311 115.700 0.119 0.000 2.569 31 S HA 0.001 4.479 4.470 0.012 0.000 0.274 31 S C 0.003 174.641 174.600 0.063 0.000 1.353 31 S CA -0.077 58.165 58.200 0.070 0.000 1.023 31 S CB 0.504 63.729 63.200 0.042 0.000 0.876 31 S HN 0.124 nan 8.310 nan 0.000 0.540 32 D N 1.301 121.725 120.400 0.040 0.000 2.351 32 D HA 0.340 4.987 4.640 0.012 0.000 0.251 32 D C -0.273 176.045 176.300 0.030 0.000 1.137 32 D CA 0.280 54.301 54.000 0.035 0.000 0.879 32 D CB 0.390 41.205 40.800 0.025 0.000 1.181 32 D HN 0.280 nan 8.370 nan 0.000 0.448 33 I N 2.356 122.947 120.570 0.035 0.000 2.447 33 I HA 0.262 4.439 4.170 0.012 0.000 0.287 33 I C -0.240 175.894 176.117 0.029 0.000 1.023 33 I CA -0.675 60.642 61.300 0.029 0.000 1.083 33 I CB 1.409 39.430 38.000 0.035 0.000 1.245 33 I HN 0.068 nan 8.210 nan 0.000 0.434 34 N N 5.213 123.930 118.700 0.030 0.000 2.272 34 N HA 0.666 5.413 4.740 0.012 0.000 0.305 34 N C -1.480 174.054 175.510 0.041 0.000 1.103 34 N CA -0.699 52.370 53.050 0.032 0.000 0.791 34 N CB 2.658 41.164 38.487 0.032 0.000 1.356 34 N HN 0.351 nan 8.380 nan 0.000 0.486 35 L N 0.908 122.155 121.223 0.041 0.000 2.322 35 L HA 0.504 4.851 4.340 0.012 0.000 0.281 35 L C -0.763 176.151 176.870 0.073 0.000 1.014 35 L CA -0.255 54.617 54.840 0.053 0.000 0.815 35 L CB 1.319 43.392 42.059 0.023 0.000 1.247 35 L HN 0.572 nan 8.230 nan 0.000 0.421 36 E N 4.040 124.299 120.200 0.098 0.000 2.234 36 E HA 0.305 4.662 4.350 0.012 0.000 0.266 36 E C -2.230 174.486 176.600 0.194 0.000 0.877 36 E CA -0.721 55.748 56.400 0.115 0.000 0.758 36 E CB 1.748 31.497 29.700 0.081 0.000 1.170 36 E HN 0.617 nan 8.360 nan 0.000 0.415 37 Y N 4.021 124.336 120.300 0.025 0.000 2.354 37 Y HA 0.262 4.818 4.550 0.009 0.000 0.330 37 Y C -0.667 175.247 175.900 0.023 0.000 1.011 37 Y CA -1.148 56.968 58.100 0.027 0.000 1.099 37 Y CB 1.007 39.480 38.460 0.021 0.000 1.179 37 Y HN 0.745 nan 8.280 nan 0.000 0.442 38 K N 4.900 125.163 120.400 -0.229 0.000 3.148 38 K HA -0.221 4.106 4.320 0.012 0.000 0.267 38 K C 0.920 177.425 176.600 -0.158 0.000 0.996 38 K CA 1.119 57.220 56.287 -0.310 0.000 0.737 38 K CB -1.511 30.604 32.500 -0.643 0.000 1.308 38 K HN 1.459 nan 8.250 nan 0.000 0.470 39 G N 0.071 108.834 108.800 -0.063 0.000 2.184 39 G HA2 -0.390 3.577 3.960 0.012 0.000 0.264 39 G HA3 -0.390 3.577 3.960 0.012 0.000 0.264 39 G C -0.012 174.879 174.900 -0.015 0.000 0.975 39 G CA 0.885 45.966 45.100 -0.031 0.000 0.642 39 G HN 0.438 nan 8.290 nan 0.000 0.536 40 K N 0.500 120.894 120.400 -0.010 0.000 2.182 40 K HA 0.639 4.966 4.320 0.012 0.000 0.262 40 K C -0.489 176.140 176.600 0.047 0.000 0.957 40 K CA -0.056 56.240 56.287 0.016 0.000 0.842 40 K CB 1.389 33.897 32.500 0.013 0.000 1.099 40 K HN 0.159 nan 8.250 nan 0.000 0.438 41 S N 3.073 118.797 115.700 0.040 0.000 2.503 41 S HA 0.622 5.099 4.470 0.012 0.000 0.301 41 S C -0.960 173.664 174.600 0.039 0.000 1.087 41 S CA -0.640 57.587 58.200 0.045 0.000 1.042 41 S CB 1.111 64.332 63.200 0.035 0.000 1.043 41 S HN 0.487 nan 8.310 nan 0.000 0.489 42 V N 2.511 122.449 119.914 0.040 0.000 3.102 42 V HA 0.635 4.762 4.120 0.012 0.000 0.312 42 V C -0.325 175.784 176.094 0.026 0.000 1.135 42 V CA -1.277 61.041 62.300 0.031 0.000 1.022 42 V CB 1.589 33.430 31.823 0.029 0.000 1.056 42 V HN 0.968 nan 8.190 nan 0.000 0.436 43 N N 0.925 119.638 118.700 0.022 0.000 2.442 43 N HA 0.206 4.953 4.740 0.012 0.000 0.265 43 N C 0.588 176.108 175.510 0.017 0.000 1.138 43 N CA -0.635 52.427 53.050 0.021 0.000 0.956 43 N CB 1.187 39.686 38.487 0.019 0.000 1.067 43 N HN 0.836 nan 8.380 nan 0.000 0.474 44 L N 4.504 125.738 121.223 0.018 0.000 2.465 44 L HA 0.017 4.364 4.340 0.012 0.000 0.224 44 L C 1.243 178.122 176.870 0.014 0.000 1.145 44 L CA 1.438 56.284 54.840 0.010 0.000 0.834 44 L CB -0.110 41.955 42.059 0.009 0.000 0.944 44 L HN 0.592 nan 8.230 nan 0.000 0.451 45 K N -1.366 119.048 120.400 0.022 0.000 2.444 45 K HA 0.140 4.468 4.320 0.012 0.000 0.193 45 K C 0.485 177.092 176.600 0.012 0.000 1.024 45 K CA 0.136 56.436 56.287 0.022 0.000 1.077 45 K CB 0.150 32.668 32.500 0.030 0.000 0.833 45 K HN 0.218 nan 8.250 nan 0.000 0.517 46 S N 1.121 116.826 115.700 0.008 0.000 2.566 46 S HA 0.183 4.660 4.470 0.012 0.000 0.324 46 S C 0.723 175.323 174.600 -0.000 0.000 1.081 46 S CA -0.671 57.532 58.200 0.006 0.000 1.105 46 S CB 0.678 63.884 63.200 0.009 0.000 0.981 46 S HN 0.161 nan 8.310 nan 0.000 0.464 47 I N 6.414 126.983 120.570 -0.002 0.000 2.286 47 I HA -0.116 4.061 4.170 0.012 0.000 0.248 47 I C 1.939 178.055 176.117 -0.001 0.000 1.115 47 I CA 1.763 63.059 61.300 -0.006 0.000 1.392 47 I CB -0.299 37.699 38.000 -0.004 0.000 1.065 47 I HN 0.793 nan 8.210 nan 0.000 0.418 48 M N -0.442 119.161 119.600 0.005 0.000 2.117 48 M HA -0.095 4.392 4.480 0.012 0.000 0.262 48 M C 2.306 178.613 176.300 0.012 0.000 1.065 48 M CA 1.760 57.067 55.300 0.010 0.000 1.114 48 M CB -1.260 31.347 32.600 0.012 0.000 1.361 48 M HN 0.401 nan 8.290 nan 0.000 0.408 49 G N 0.164 108.970 108.800 0.010 0.000 2.446 49 G HA2 -0.163 3.805 3.960 0.012 0.000 0.217 49 G HA3 -0.163 3.805 3.960 0.012 0.000 0.217 49 G C 1.513 176.417 174.900 0.007 0.000 1.168 49 G CA 0.929 46.037 45.100 0.013 0.000 0.771 49 G HN 0.305 nan 8.290 nan 0.000 0.551 50 V N 1.074 120.983 119.914 -0.009 0.000 2.295 50 V HA -0.217 3.910 4.120 0.012 0.000 0.246 50 V C 2.929 178.994 176.094 -0.047 0.000 1.049 50 V CA 2.149 64.426 62.300 -0.037 0.000 1.024 50 V CB -0.418 31.371 31.823 -0.056 0.000 0.648 50 V HN 0.376 nan 8.190 nan 0.000 0.447 51 M N 0.618 120.204 119.600 -0.023 0.000 2.213 51 M HA -0.158 4.329 4.480 0.012 0.000 0.263 51 M C 2.408 178.735 176.300 0.044 0.000 1.062 51 M CA 2.095 57.403 55.300 0.012 0.000 1.105 51 M CB -0.594 32.031 32.600 0.041 0.000 1.385 51 M HN 0.605 nan 8.290 nan 0.000 0.417 52 S N 0.424 116.145 115.700 0.036 0.000 2.423 52 S HA -0.112 4.366 4.470 0.012 0.000 0.231 52 S C 1.741 176.383 174.600 0.069 0.000 1.014 52 S CA 0.681 58.911 58.200 0.050 0.000 0.965 52 S CB -0.474 62.749 63.200 0.039 0.000 0.785 52 S HN 0.386 nan 8.310 nan 0.000 0.495 53 L N 2.248 123.509 121.223 0.063 0.000 2.156 53 L HA 0.297 4.644 4.340 0.012 0.000 0.208 53 L C 1.534 178.499 176.870 0.158 0.000 1.095 53 L CA 1.384 56.293 54.840 0.115 0.000 0.770 53 L CB -1.337 40.774 42.059 0.087 0.000 0.914 53 L HN 0.625 nan 8.230 nan 0.000 0.439 54 G N 0.197 109.053 108.800 0.094 0.000 2.351 54 G HA2 -0.202 3.765 3.960 0.012 0.000 0.297 54 G HA3 -0.202 3.765 3.960 0.012 0.000 0.297 54 G C -0.049 174.894 174.900 0.072 0.000 1.054 54 G CA 0.260 45.456 45.100 0.160 0.000 1.123 54 G HN 0.228 nan 8.290 nan 0.000 0.512 55 V N 0.878 120.691 119.914 -0.168 0.000 2.408 55 V HA 0.669 4.796 4.120 0.012 0.000 0.267 55 V C 1.281 177.268 176.094 -0.179 0.000 1.047 55 V CA 0.308 62.361 62.300 -0.412 0.000 0.937 55 V CB 1.048 32.556 31.823 -0.523 0.000 0.999 55 V HN 0.805 nan 8.190 nan 0.000 0.472 56 G N 3.241 111.973 108.800 -0.113 0.000 2.521 56 G HA2 0.449 4.417 3.960 0.012 0.000 0.323 56 G HA3 0.449 4.417 3.960 0.012 0.000 0.323 56 G C -0.400 174.454 174.900 -0.077 0.000 1.211 56 G CA -0.640 44.457 45.100 -0.006 0.000 0.979 56 G HN 0.672 nan 8.290 nan 0.000 0.490 57 Q N -0.779 118.994 119.800 -0.045 0.000 2.304 57 Q HA 0.345 4.693 4.340 0.012 0.000 0.301 57 Q C 1.286 177.226 176.000 -0.100 0.000 1.063 57 Q CA 1.364 57.117 55.803 -0.082 0.000 0.947 57 Q CB 0.149 28.860 28.738 -0.045 0.000 1.201 57 Q HN 1.467 nan 8.270 nan 0.000 0.389 58 G N 2.508 111.180 108.800 -0.213 0.000 2.176 58 G HA2 -0.249 3.718 3.960 0.012 0.000 0.253 58 G HA3 -0.249 3.718 3.960 0.012 0.000 0.253 58 G C -0.033 174.775 174.900 -0.154 0.000 0.979 58 G CA 0.165 45.114 45.100 -0.251 0.000 0.641 58 G HN 0.637 nan 8.290 nan 0.000 0.530 59 S N 1.145 116.766 115.700 -0.132 0.000 2.576 59 S HA 0.459 4.936 4.470 0.012 0.000 0.276 59 S C -0.197 174.468 174.600 0.108 0.000 1.339 59 S CA -0.259 57.946 58.200 0.008 0.000 1.039 59 S CB 1.084 64.122 63.200 -0.271 0.000 0.902 59 S HN 0.311 nan 8.310 nan 0.000 0.516 60 D N 2.206 122.763 120.400 0.261 0.000 2.274 60 D HA 0.452 5.099 4.640 0.012 0.000 0.239 60 D C -0.117 176.329 176.300 0.244 0.000 1.104 60 D CA -0.199 53.957 54.000 0.260 0.000 0.840 60 D CB 1.435 42.366 40.800 0.218 0.000 1.100 60 D HN 0.329 nan 8.370 nan 0.000 0.477 61 V N -0.060 119.974 119.914 0.200 0.000 3.001 61 V HA 0.812 4.939 4.120 0.012 0.000 0.314 61 V C -0.180 176.032 176.094 0.197 0.000 1.099 61 V CA -0.579 61.838 62.300 0.195 0.000 0.989 61 V CB 2.238 34.130 31.823 0.116 0.000 1.040 61 V HN 0.378 nan 8.190 nan 0.000 0.434 62 T N 3.554 118.208 114.554 0.166 0.000 2.841 62 T HA 0.725 5.083 4.350 0.012 0.000 0.283 62 T C -0.541 174.251 174.700 0.154 0.000 1.000 62 T CA -0.179 62.001 62.100 0.133 0.000 0.977 62 T CB 1.307 70.217 68.868 0.070 0.000 0.979 62 T HN 0.687 nan 8.240 nan 0.000 0.446 63 I N 2.226 122.911 120.570 0.191 0.000 2.433 63 I HA 0.419 4.596 4.170 0.012 0.000 0.292 63 I C 0.002 176.177 176.117 0.097 0.000 1.001 63 I CA -0.633 60.765 61.300 0.163 0.000 1.119 63 I CB 2.125 40.264 38.000 0.231 0.000 1.289 63 I HN 0.484 nan 8.210 nan 0.000 0.438 64 T N 5.393 119.982 114.554 0.059 0.000 2.829 64 T HA 0.557 4.914 4.350 0.012 0.000 0.280 64 T C -0.516 174.196 174.700 0.019 0.000 0.999 64 T CA -0.467 61.652 62.100 0.032 0.000 0.983 64 T CB 1.987 70.870 68.868 0.024 0.000 0.968 64 T HN 0.189 nan 8.240 nan 0.000 0.446 65 V N 3.230 123.146 119.914 0.003 0.000 2.444 65 V HA 0.591 4.718 4.120 0.012 0.000 0.294 65 V C -0.874 175.213 176.094 -0.012 0.000 1.022 65 V CA -0.757 61.533 62.300 -0.016 0.000 0.850 65 V CB 1.814 33.603 31.823 -0.056 0.000 0.992 65 V HN 0.845 nan 8.190 nan 0.000 0.426 66 D N 2.839 123.238 120.400 -0.002 0.000 2.602 66 D HA 0.724 5.371 4.640 0.012 0.000 0.245 66 D C -0.026 176.280 176.300 0.011 0.000 1.325 66 D CA 0.661 54.663 54.000 0.003 0.000 0.952 66 D CB 1.787 42.591 40.800 0.007 0.000 1.317 66 D HN 0.913 nan 8.370 nan 0.000 0.577 67 G N 1.162 109.968 108.800 0.010 0.000 2.333 67 G HA2 0.419 4.386 3.960 0.012 0.000 0.288 67 G HA3 0.419 4.386 3.960 0.012 0.000 0.288 67 G C 0.280 175.193 174.900 0.022 0.000 1.286 67 G CA 0.041 45.154 45.100 0.021 0.000 0.865 67 G HN 0.457 nan 8.290 nan 0.000 0.506 68 A N -0.694 122.146 122.820 0.033 0.000 2.015 68 A HA 0.228 4.555 4.320 0.012 0.000 0.219 68 A C 1.346 178.956 177.584 0.043 0.000 1.163 68 A CA 2.482 54.540 52.037 0.034 0.000 0.646 68 A CB -0.328 18.694 19.000 0.036 0.000 0.806 68 A HN 1.075 nan 8.150 nan 0.000 0.448 69 D N -0.896 119.542 120.400 0.062 0.000 2.788 69 D HA 0.048 4.695 4.640 0.012 0.000 0.289 69 D C 0.754 177.058 176.300 0.007 0.000 1.340 69 D CA 0.294 54.343 54.000 0.081 0.000 0.831 69 D CB -0.694 40.222 40.800 0.194 0.000 1.103 69 D HN 0.685 nan 8.370 nan 0.000 0.476 70 E N 0.147 120.335 120.200 -0.019 0.000 2.208 70 E HA -0.119 4.238 4.350 0.012 0.000 0.193 70 E C 1.732 178.275 176.600 -0.096 0.000 0.988 70 E CA 0.800 57.158 56.400 -0.069 0.000 0.828 70 E CB -0.082 29.595 29.700 -0.038 0.000 0.763 70 E HN 0.207 nan 8.360 nan 0.000 0.478 71 A N 2.766 125.553 122.820 -0.057 0.000 1.855 71 A HA -0.214 4.113 4.320 0.012 0.000 0.215 71 A C 2.235 179.769 177.584 -0.083 0.000 1.191 71 A CA 1.649 53.655 52.037 -0.053 0.000 0.613 71 A CB -0.449 18.538 19.000 -0.020 0.000 0.829 71 A HN 0.418 nan 8.150 nan 0.000 0.442 72 E N 0.025 120.182 120.200 -0.072 0.000 2.208 72 E HA -0.045 4.312 4.350 0.012 0.000 0.193 72 E C 1.922 178.319 176.600 -0.339 0.000 0.988 72 E CA 1.159 57.516 56.400 -0.071 0.000 0.828 72 E CB -0.971 28.775 29.700 0.076 0.000 0.763 72 E HN 0.446 nan 8.360 nan 0.000 0.478 73 G N 1.541 109.969 108.800 -0.621 0.000 2.404 73 G HA2 -0.249 3.718 3.960 0.012 0.000 0.215 73 G HA3 -0.249 3.718 3.960 0.012 0.000 0.215 73 G C 1.592 176.112 174.900 -0.633 0.000 1.174 73 G CA 1.260 45.568 45.100 -1.322 0.000 0.780 73 G HN 0.237 nan 8.290 nan 0.000 0.537 74 M N 1.728 121.139 119.600 -0.314 0.000 2.117 74 M HA 0.171 4.658 4.480 0.012 0.000 0.262 74 M C 2.632 178.874 176.300 -0.096 0.000 1.065 74 M CA 1.660 56.876 55.300 -0.141 0.000 1.114 74 M CB -0.522 32.039 32.600 -0.064 0.000 1.361 74 M HN 0.223 nan 8.290 nan 0.000 0.408 75 A N -0.173 122.584 122.820 -0.106 0.000 1.908 75 A HA -0.007 4.320 4.320 0.012 0.000 0.218 75 A C 2.394 179.956 177.584 -0.037 0.000 1.181 75 A CA 2.260 54.270 52.037 -0.044 0.000 0.627 75 A CB -1.508 17.475 19.000 -0.028 0.000 0.818 75 A HN 0.671 nan 8.150 nan 0.000 0.445 76 A N -0.307 122.466 122.820 -0.079 0.000 1.933 76 A HA -0.034 4.293 4.320 0.012 0.000 0.218 76 A C 2.002 179.578 177.584 -0.013 0.000 1.175 76 A CA 1.587 53.628 52.037 0.007 0.000 0.628 76 A CB -0.445 18.638 19.000 0.139 0.000 0.814 76 A HN 0.402 nan 8.150 nan 0.000 0.444 77 I N -0.154 120.370 120.570 -0.078 0.000 2.252 77 I HA -0.157 4.020 4.170 0.012 0.000 0.245 77 I C 2.541 178.598 176.117 -0.101 0.000 1.102 77 I CA 1.044 62.294 61.300 -0.083 0.000 1.385 77 I CB -1.311 36.633 38.000 -0.094 0.000 1.064 77 I HN 0.132 nan 8.210 nan 0.000 0.414 78 V N 0.813 120.716 119.914 -0.017 0.000 2.295 78 V HA -0.290 3.838 4.120 0.012 0.000 0.246 78 V C 2.591 178.682 176.094 -0.005 0.000 1.049 78 V CA 2.053 64.379 62.300 0.043 0.000 1.024 78 V CB -0.648 31.264 31.823 0.148 0.000 0.648 78 V HN 0.460 nan 8.190 nan 0.000 0.447 79 E N -0.159 120.043 120.200 0.002 0.000 2.058 79 E HA -0.242 4.115 4.350 0.012 0.000 0.194 79 E C 2.211 178.801 176.600 -0.017 0.000 0.997 79 E CA 2.003 58.406 56.400 0.004 0.000 0.801 79 E CB -0.149 29.561 29.700 0.017 0.000 0.746 79 E HN 0.624 nan 8.360 nan 0.000 0.450 80 T N 1.422 115.957 114.554 -0.031 0.000 2.708 80 T HA -0.114 4.243 4.350 0.012 0.000 0.266 80 T C 1.911 176.562 174.700 -0.082 0.000 1.037 80 T CA 1.145 63.219 62.100 -0.043 0.000 1.146 80 T CB -0.199 68.649 68.868 -0.033 0.000 0.865 80 T HN 0.153 nan 8.240 nan 0.000 0.435 81 L N 0.708 121.843 121.223 -0.148 0.000 2.042 81 L HA -0.187 4.160 4.340 0.012 0.000 0.210 81 L C 2.894 179.700 176.870 -0.106 0.000 1.076 81 L CA 1.513 56.236 54.840 -0.194 0.000 0.749 81 L CB -0.573 41.238 42.059 -0.414 0.000 0.893 81 L HN 0.344 nan 8.230 nan 0.000 0.432 82 Q N -0.050 119.713 119.800 -0.062 0.000 2.083 82 Q HA -0.176 4.171 4.340 0.012 0.000 0.198 82 Q C 2.671 178.660 176.000 -0.017 0.000 0.969 82 Q CA 1.771 57.564 55.803 -0.017 0.000 0.838 82 Q CB -0.204 28.540 28.738 0.009 0.000 0.900 82 Q HN 0.534 nan 8.270 nan 0.000 0.436 83 K N 1.523 121.912 120.400 -0.019 0.000 2.147 83 K HA -0.175 4.152 4.320 0.012 0.000 0.205 83 K C 1.486 178.074 176.600 -0.020 0.000 1.049 83 K CA 1.643 57.922 56.287 -0.014 0.000 0.936 83 K CB -0.564 31.931 32.500 -0.009 0.000 0.722 83 K HN 0.331 nan 8.250 nan 0.000 0.446 84 E N -1.268 118.912 120.200 -0.033 0.000 2.481 84 E HA 0.154 4.511 4.350 0.012 0.000 0.195 84 E C 0.839 177.419 176.600 -0.034 0.000 1.047 84 E CA 0.183 56.562 56.400 -0.035 0.000 0.867 84 E CB 0.130 29.799 29.700 -0.050 0.000 0.858 84 E HN 0.668 nan 8.360 nan 0.000 0.513 85 G N 1.518 110.299 108.800 -0.031 0.000 2.198 85 G HA2 -0.295 3.672 3.960 0.012 0.000 0.260 85 G HA3 -0.295 3.672 3.960 0.012 0.000 0.260 85 G C 0.665 175.542 174.900 -0.038 0.000 1.025 85 G CA 0.308 45.393 45.100 -0.025 0.000 0.769 85 G HN 0.292 nan 8.290 nan 0.000 0.507 86 L N -1.166 120.021 121.223 -0.060 0.000 2.162 86 L HA 0.513 4.860 4.340 0.012 0.000 0.205 86 L C 1.685 178.510 176.870 -0.074 0.000 1.086 86 L CA 1.496 56.286 54.840 -0.083 0.000 0.778 86 L CB -0.148 41.839 42.059 -0.121 0.000 0.928 86 L HN 0.675 nan 8.230 nan 0.000 0.446 87 A N 0.000 122.789 122.820 -0.052 0.000 2.254 87 A HA 0.000 4.327 4.320 0.012 0.000 0.244 87 A CA 0.000 52.049 52.037 0.020 0.000 0.836 87 A CB 0.000 19.025 19.000 0.042 0.000 0.831 87 A HN 0.000 nan 8.150 nan 0.000 0.486