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 2c7c_1_Q DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.103 176.117 -0.023 0.000 1.063 3 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 3 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 4 R N 4.348 124.837 120.500 -0.019 0.000 2.205 4 R HA 0.730 5.070 4.340 0.000 0.000 0.342 4 R C -2.290 173.998 176.300 -0.021 0.000 1.058 4 R CA -1.604 54.486 56.100 -0.016 0.000 0.904 4 R CB 0.526 30.820 30.300 -0.009 0.000 1.089 4 R HN 0.322 nan 8.270 nan 0.000 0.471 5 P HA -0.028 nan 4.420 nan 0.000 0.268 5 P C -0.745 176.536 177.300 -0.033 0.000 1.204 5 P CA -0.255 62.822 63.100 -0.037 0.000 0.768 5 P CB 0.711 32.387 31.700 -0.039 0.000 0.842 6 L N 6.093 127.273 121.223 -0.072 0.000 2.475 6 L HA 0.196 4.536 4.340 0.000 0.000 0.253 6 L C -0.187 176.527 176.870 -0.261 0.000 1.137 6 L CA -0.144 54.628 54.840 -0.114 0.000 1.058 6 L CB -2.160 39.816 42.059 -0.139 0.000 1.382 6 L HN 0.793 nan 8.230 nan 0.000 0.416 7 H N 1.371 120.437 119.070 -0.007 0.000 3.488 7 H HA -0.220 4.336 4.556 0.000 0.000 0.255 7 H C 0.738 176.063 175.328 -0.004 0.000 0.655 7 H CA 0.740 56.785 56.048 -0.005 0.000 0.763 7 H CB -0.887 28.873 29.762 -0.002 0.000 1.318 7 H HN 0.812 nan 8.280 nan 0.000 0.283 8 D N 0.085 120.568 120.400 0.138 0.000 2.527 8 D HA -0.290 4.350 4.640 0.000 0.000 0.160 8 D C 0.022 176.332 176.300 0.018 0.000 1.646 8 D CA 2.091 56.133 54.000 0.070 0.000 1.652 8 D CB -0.287 40.563 40.800 0.083 0.000 1.337 8 D HN 0.803 nan 8.370 nan 0.000 0.432 9 R N 0.717 121.209 120.500 -0.014 0.000 2.643 9 R HA 0.415 4.755 4.340 0.000 0.000 0.270 9 R C 0.356 176.632 176.300 -0.040 0.000 1.061 9 R CA -0.037 56.039 56.100 -0.041 0.000 1.107 9 R CB 0.510 30.769 30.300 -0.068 0.000 0.999 9 R HN 0.071 nan 8.270 nan 0.000 0.460 10 V N 3.277 123.154 119.914 -0.061 0.000 2.823 10 V HA 0.524 4.644 4.120 0.000 0.000 0.312 10 V C 0.315 176.345 176.094 -0.107 0.000 1.072 10 V CA -0.891 61.364 62.300 -0.075 0.000 0.937 10 V CB 2.305 34.079 31.823 -0.081 0.000 1.013 10 V HN 0.563 nan 8.190 nan 0.000 0.430 11 I N 4.173 124.683 120.570 -0.100 0.000 2.436 11 I HA 0.714 4.884 4.170 0.000 0.000 0.289 11 I C -0.719 175.326 176.117 -0.119 0.000 1.010 11 I CA -0.856 60.379 61.300 -0.109 0.000 1.098 11 I CB 1.885 39.840 38.000 -0.075 0.000 1.266 11 I HN 0.520 nan 8.210 nan 0.000 0.434 12 V N 3.548 123.367 119.914 -0.159 0.000 2.971 12 V HA 0.583 4.703 4.120 0.000 0.000 0.309 12 V C -0.937 175.092 176.094 -0.108 0.000 1.130 12 V CA -0.948 61.264 62.300 -0.147 0.000 0.964 12 V CB 2.158 33.843 31.823 -0.230 0.000 1.029 12 V HN 0.816 nan 8.190 nan 0.000 0.427 13 K N 3.363 123.735 120.400 -0.047 0.000 2.234 13 K HA 0.553 4.873 4.320 0.000 0.000 0.277 13 K C -0.184 176.443 176.600 0.044 0.000 1.038 13 K CA -0.656 55.627 56.287 -0.006 0.000 0.888 13 K CB 1.898 34.398 32.500 -0.001 0.000 1.091 13 K HN 0.835 nan 8.250 nan 0.000 0.467 14 R N 3.095 123.652 120.500 0.095 0.000 2.491 14 R HA 0.054 4.394 4.340 0.000 0.000 0.283 14 R C -0.126 176.234 176.300 0.101 0.000 1.072 14 R CA -0.211 55.997 56.100 0.181 0.000 1.048 14 R CB 0.689 31.141 30.300 0.254 0.000 0.983 14 R HN 0.592 nan 8.270 nan 0.000 0.450 15 K N 2.476 122.930 120.400 0.090 0.000 2.156 15 K HA -0.021 4.299 4.320 0.000 0.000 0.242 15 K C -0.080 176.542 176.600 0.036 0.000 1.033 15 K CA -0.041 56.277 56.287 0.050 0.000 0.878 15 K CB 0.354 32.878 32.500 0.041 0.000 1.057 15 K HN 0.651 nan 8.250 nan 0.000 0.505 16 E N 1.300 121.513 120.200 0.022 0.000 2.491 16 E HA -0.015 4.335 4.350 0.000 0.000 0.250 16 E C -0.162 176.441 176.600 0.006 0.000 1.061 16 E CA -0.005 56.403 56.400 0.013 0.000 0.942 16 E CB -0.212 29.494 29.700 0.009 0.000 0.957 16 E HN 0.094 nan 8.360 nan 0.000 0.480 17 V N 4.310 124.226 119.914 0.005 0.000 2.617 17 V HA -0.139 3.981 4.120 0.000 0.000 0.304 17 V C 0.907 176.996 176.094 -0.008 0.000 1.040 17 V CA 0.564 62.860 62.300 -0.006 0.000 1.149 17 V CB -0.643 31.178 31.823 -0.003 0.000 0.914 17 V HN 0.840 nan 8.190 nan 0.000 0.487 18 E N 2.144 122.336 120.200 -0.015 0.000 2.273 18 E HA -0.172 4.178 4.350 0.000 0.000 0.177 18 E C 0.076 176.671 176.600 -0.009 0.000 1.511 18 E CA 0.440 56.832 56.400 -0.013 0.000 0.675 18 E CB -1.008 28.685 29.700 -0.011 0.000 1.094 18 E HN 0.866 nan 8.360 nan 0.000 0.348 19 T N 2.310 116.859 114.554 -0.009 0.000 2.825 19 T HA 0.059 4.409 4.350 0.000 0.000 0.270 19 T C 0.610 175.307 174.700 -0.005 0.000 0.919 19 T CA -0.039 62.058 62.100 -0.005 0.000 1.159 19 T CB 0.106 68.971 68.868 -0.004 0.000 0.889 19 T HN 0.134 nan 8.240 nan 0.000 0.565 20 K N 2.767 123.165 120.400 -0.004 0.000 2.686 20 K HA 0.127 4.447 4.320 0.000 0.000 0.244 20 K C 0.890 177.488 176.600 -0.003 0.000 1.262 20 K CA -0.221 56.063 56.287 -0.004 0.000 1.199 20 K CB -0.331 32.167 32.500 -0.003 0.000 1.428 20 K HN 0.670 nan 8.250 nan 0.000 0.247 21 S N -1.995 113.703 115.700 -0.004 0.000 2.849 21 S HA 0.134 4.604 4.470 0.000 0.000 0.226 21 S C 0.936 175.534 174.600 -0.004 0.000 0.809 21 S CA -0.230 57.968 58.200 -0.003 0.000 1.324 21 S CB 0.122 63.321 63.200 -0.002 0.000 1.275 21 S HN 0.243 nan 8.310 nan 0.000 0.585 22 A N 1.224 124.041 122.820 -0.005 0.000 2.252 22 A HA 0.609 4.929 4.320 0.000 0.000 0.207 22 A C 1.794 179.375 177.584 -0.005 0.000 1.194 22 A CA 0.815 52.848 52.037 -0.006 0.000 0.809 22 A CB -0.870 18.125 19.000 -0.009 0.000 0.814 22 A HN 0.789 nan 8.150 nan 0.000 0.482 23 G N -1.762 107.035 108.800 -0.004 0.000 2.662 23 G HA2 0.415 4.375 3.960 0.000 0.000 0.212 23 G HA3 0.415 4.375 3.960 0.000 0.000 0.212 23 G C 0.967 175.865 174.900 -0.003 0.000 1.141 23 G CA 0.695 45.793 45.100 -0.004 0.000 0.797 23 G HN 1.455 nan 8.290 nan 0.000 0.531 24 G N 0.138 108.937 108.800 -0.003 0.000 2.460 24 G HA2 -0.223 3.737 3.960 0.000 0.000 0.208 24 G HA3 -0.223 3.737 3.960 0.000 0.000 0.208 24 G C 1.009 175.908 174.900 -0.002 0.000 1.185 24 G CA -0.023 45.075 45.100 -0.002 0.000 1.262 24 G HN 0.214 nan 8.290 nan 0.000 0.522 25 I N 1.641 122.210 120.570 -0.001 0.000 2.252 25 I HA 0.011 4.181 4.170 0.000 0.000 0.245 25 I C 1.452 177.568 176.117 -0.001 0.000 1.102 25 I CA 0.686 61.986 61.300 -0.001 0.000 1.385 25 I CB -0.310 37.690 38.000 -0.001 0.000 1.064 25 I HN 0.148 nan 8.210 nan 0.000 0.414 26 V N 3.133 123.046 119.914 -0.002 0.000 2.529 26 V HA -0.085 4.035 4.120 0.000 0.000 0.292 26 V C 0.485 176.577 176.094 -0.002 0.000 1.028 26 V CA 0.093 62.392 62.300 -0.002 0.000 1.074 26 V CB 1.082 32.904 31.823 -0.002 0.000 0.958 26 V HN 0.227 nan 8.190 nan 0.000 0.481 27 L N 5.728 126.950 121.223 -0.002 0.000 2.384 27 L HA 0.168 4.508 4.340 0.000 0.000 0.258 27 L C 0.915 177.784 176.870 -0.003 0.000 1.266 27 L CA 0.101 54.939 54.840 -0.002 0.000 1.162 27 L CB 0.282 42.340 42.059 -0.002 0.000 1.375 27 L HN 0.830 nan 8.230 nan 0.000 0.420 28 T N 2.085 116.637 114.554 -0.003 0.000 2.916 28 T HA 0.344 4.694 4.350 0.000 0.000 0.303 28 T C 0.758 175.455 174.700 -0.004 0.000 1.025 28 T CA 0.208 62.306 62.100 -0.004 0.000 1.142 28 T CB 0.788 69.653 68.868 -0.005 0.000 0.947 28 T HN 0.710 nan 8.240 nan 0.000 0.544 29 G N 2.745 111.542 108.800 -0.004 0.000 2.773 29 G HA2 0.435 4.395 3.960 0.000 0.000 0.186 29 G HA3 0.435 4.395 3.960 0.000 0.000 0.186 29 G C -0.256 174.641 174.900 -0.005 0.000 1.411 29 G CA -0.600 44.498 45.100 -0.004 0.000 1.054 29 G HN 0.722 nan 8.290 nan 0.000 0.579 30 S N -0.425 115.272 115.700 -0.005 0.000 2.531 30 S HA 0.471 4.941 4.470 0.000 0.000 0.279 30 S C 0.619 175.216 174.600 -0.006 0.000 1.305 30 S CA 0.430 58.627 58.200 -0.006 0.000 1.058 30 S CB 1.241 64.438 63.200 -0.004 0.000 0.899 30 S HN 1.151 nan 8.310 nan 0.000 0.493 31 A N 2.316 125.131 122.820 -0.007 0.000 2.653 31 A HA 0.667 4.987 4.320 0.000 0.000 0.231 31 A C 0.664 178.243 177.584 -0.008 0.000 1.146 31 A CA 0.347 52.379 52.037 -0.007 0.000 1.024 31 A CB -0.327 18.669 19.000 -0.007 0.000 1.202 31 A HN 1.773 nan 8.150 nan 0.000 0.543 32 A N -1.764 121.051 122.820 -0.009 0.000 4.293 32 A HA 0.316 4.636 4.320 0.000 0.000 0.175 32 A C 0.869 178.445 177.584 -0.014 0.000 1.264 32 A CA 0.754 52.785 52.037 -0.010 0.000 1.349 32 A CB -2.135 16.861 19.000 -0.008 0.000 0.910 32 A HN 2.243 nan 8.150 nan 0.000 0.737 33 A N -0.419 122.390 122.820 -0.017 0.000 2.249 33 A HA 0.791 5.111 4.320 0.000 0.000 0.281 33 A C 0.598 178.164 177.584 -0.029 0.000 1.127 33 A CA 0.907 52.928 52.037 -0.025 0.000 0.833 33 A CB 0.479 19.463 19.000 -0.026 0.000 1.140 33 A HN 0.812 nan 8.150 nan 0.000 0.502 34 K N -0.988 119.385 120.400 -0.044 0.000 2.750 34 K HA 0.685 5.005 4.320 0.000 0.000 0.272 34 K C -0.327 176.235 176.600 -0.062 0.000 0.975 34 K CA 0.236 56.492 56.287 -0.052 0.000 1.410 34 K CB 1.170 33.628 32.500 -0.069 0.000 3.286 34 K HN 0.792 nan 8.250 nan 0.000 1.039 35 S N -1.426 114.215 115.700 -0.097 0.000 2.537 35 S HA 0.316 4.786 4.470 0.000 0.000 0.271 35 S C -0.573 173.873 174.600 -0.257 0.000 1.148 35 S CA -0.218 57.910 58.200 -0.119 0.000 0.868 35 S CB 1.159 64.324 63.200 -0.057 0.000 1.115 35 S HN 0.619 nan 8.310 nan 0.000 0.461 36 T N 0.769 115.150 114.554 -0.289 0.000 3.010 36 T HA 0.408 4.758 4.350 0.000 0.000 0.257 36 T C 0.292 174.791 174.700 -0.336 0.000 1.020 36 T CA -0.158 61.638 62.100 -0.507 0.000 0.938 36 T CB -0.003 68.691 68.868 -0.291 0.000 1.049 36 T HN 0.361 nan 8.240 nan 0.000 0.522 37 R N 1.597 122.057 120.500 -0.065 0.000 2.255 37 R HA 0.692 5.032 4.340 0.000 0.000 0.326 37 R C 0.136 176.594 176.300 0.263 0.000 0.986 37 R CA -0.162 56.004 56.100 0.110 0.000 0.847 37 R CB 1.384 31.715 30.300 0.053 0.000 1.111 37 R HN 0.356 nan 8.270 nan 0.000 0.452 38 G N 1.544 110.558 108.800 0.358 0.000 2.544 38 G HA2 0.262 4.222 3.960 0.000 0.000 0.313 38 G HA3 0.262 4.222 3.960 0.000 0.000 0.313 38 G C -1.052 173.897 174.900 0.082 0.000 1.316 38 G CA -0.544 44.698 45.100 0.237 0.000 0.944 38 G HN 0.575 nan 8.290 nan 0.000 0.489 39 E N 2.694 122.922 120.200 0.047 0.000 2.129 39 E HA 0.279 4.629 4.350 0.000 0.000 0.283 39 E C -0.112 176.481 176.600 -0.012 0.000 1.080 39 E CA -0.510 55.901 56.400 0.018 0.000 0.867 39 E CB 0.801 30.513 29.700 0.020 0.000 1.056 39 E HN 0.165 nan 8.360 nan 0.000 0.404 40 V N 6.921 126.825 119.914 -0.017 0.000 2.508 40 V HA 0.003 4.123 4.120 0.000 0.000 0.281 40 V C 1.138 177.214 176.094 -0.029 0.000 1.041 40 V CA 0.181 62.460 62.300 -0.036 0.000 1.016 40 V CB 0.964 32.770 31.823 -0.029 0.000 0.984 40 V HN 0.820 nan 8.190 nan 0.000 0.478 41 L N 3.565 124.765 121.223 -0.039 0.000 2.500 41 L HA 0.595 4.935 4.340 0.000 0.000 0.219 41 L C 0.800 177.653 176.870 -0.030 0.000 1.057 41 L CA 0.695 55.517 54.840 -0.031 0.000 0.854 41 L CB 0.252 42.290 42.059 -0.035 0.000 1.078 41 L HN 0.746 nan 8.230 nan 0.000 0.480 42 A N -0.366 122.432 122.820 -0.037 0.000 2.612 42 A HA 0.706 5.026 4.320 0.000 0.000 0.293 42 A C -1.496 176.068 177.584 -0.034 0.000 1.075 42 A CA -0.387 51.632 52.037 -0.031 0.000 0.680 42 A CB 1.777 20.760 19.000 -0.029 0.000 1.279 42 A HN -0.206 nan 8.150 nan 0.000 0.411 43 V N 0.704 120.604 119.914 -0.023 0.000 2.789 43 V HA 0.715 4.835 4.120 0.000 0.000 0.311 43 V C 1.031 177.119 176.094 -0.009 0.000 1.073 43 V CA -0.098 62.191 62.300 -0.019 0.000 0.921 43 V CB 1.815 33.631 31.823 -0.012 0.000 1.009 43 V HN 1.501 nan 8.190 nan 0.000 0.426 44 G N 1.376 110.174 108.800 -0.003 0.000 2.683 44 G HA2 0.091 4.051 3.960 0.000 0.000 0.260 44 G HA3 0.091 4.051 3.960 0.000 0.000 0.260 44 G C 0.396 175.313 174.900 0.028 0.000 1.238 44 G CA -0.463 44.645 45.100 0.013 0.000 0.934 44 G HN 0.729 nan 8.290 nan 0.000 0.534 45 N N 0.956 119.687 118.700 0.051 0.000 2.530 45 N HA 0.155 4.895 4.740 0.000 0.000 0.216 45 N C 1.352 176.889 175.510 0.045 0.000 1.315 45 N CA 0.921 54.001 53.050 0.050 0.000 0.858 45 N CB -0.355 38.173 38.487 0.069 0.000 1.138 45 N HN 1.038 nan 8.380 nan 0.000 0.473 46 G N 0.790 109.613 108.800 0.038 0.000 2.645 46 G HA2 -0.302 3.658 3.960 0.000 0.000 0.239 46 G HA3 -0.302 3.658 3.960 0.000 0.000 0.239 46 G C -0.491 174.436 174.900 0.044 0.000 1.331 46 G CA -0.496 44.621 45.100 0.028 0.000 0.890 46 G HN 0.523 nan 8.290 nan 0.000 0.572 47 R N -0.413 120.099 120.500 0.020 0.000 2.439 47 R HA 0.670 5.010 4.340 0.000 0.000 0.310 47 R C 0.804 177.083 176.300 -0.035 0.000 0.955 47 R CA -0.797 55.312 56.100 0.015 0.000 0.853 47 R CB 0.675 30.989 30.300 0.024 0.000 1.171 47 R HN 0.490 nan 8.270 nan 0.000 0.449 48 I N 4.244 124.754 120.570 -0.100 0.000 3.708 48 I HA 0.053 4.223 4.170 0.000 0.000 0.302 48 I C 0.544 176.596 176.117 -0.108 0.000 1.255 48 I CA -0.174 61.035 61.300 -0.152 0.000 1.362 48 I CB 0.264 38.066 38.000 -0.329 0.000 1.100 48 I HN 0.433 nan 8.210 nan 0.000 0.434 49 L N 1.360 122.537 121.223 -0.077 0.000 2.479 49 L HA -0.006 4.334 4.340 0.000 0.000 0.270 49 L C 1.195 178.049 176.870 -0.027 0.000 1.236 49 L CA 0.703 55.519 54.840 -0.041 0.000 0.823 49 L CB 0.186 42.237 42.059 -0.013 0.000 1.098 49 L HN 0.267 nan 8.230 nan 0.000 0.500 50 E N 0.435 120.624 120.200 -0.019 0.000 4.217 50 E HA -0.288 4.062 4.350 0.000 0.000 0.365 50 E C 0.780 177.370 176.600 -0.016 0.000 0.647 50 E CA 0.924 57.317 56.400 -0.013 0.000 1.399 50 E CB -0.812 28.883 29.700 -0.009 0.000 1.766 50 E HN 0.944 nan 8.360 nan 0.000 0.394 51 N N -2.064 116.622 118.700 -0.022 0.000 2.927 51 N HA -0.224 4.516 4.740 0.000 0.000 0.220 51 N C 0.528 176.026 175.510 -0.019 0.000 0.845 51 N CA 1.493 54.529 53.050 -0.022 0.000 1.089 51 N CB -1.158 37.319 38.487 -0.017 0.000 0.994 51 N HN 0.435 nan 8.380 nan 0.000 0.616 52 G N 0.506 109.297 108.800 -0.016 0.000 3.284 52 G HA2 0.311 4.271 3.960 0.000 0.000 0.251 52 G HA3 0.311 4.271 3.960 0.000 0.000 0.251 52 G C 0.235 175.126 174.900 -0.014 0.000 0.913 52 G CA 0.909 46.002 45.100 -0.013 0.000 1.947 52 G HN 0.597 nan 8.290 nan 0.000 0.635 53 E N -1.181 119.009 120.200 -0.018 0.000 3.964 53 E HA -0.260 4.090 4.350 0.000 0.000 0.215 53 E C -0.018 176.567 176.600 -0.025 0.000 1.473 53 E CA 1.138 57.526 56.400 -0.020 0.000 2.344 53 E CB -0.756 28.936 29.700 -0.015 0.000 2.114 53 E HN 0.334 nan 8.360 nan 0.000 0.475 54 V N 1.732 121.631 119.914 -0.024 0.000 2.427 54 V HA 0.411 4.531 4.120 0.000 0.000 0.286 54 V C 0.095 176.180 176.094 -0.014 0.000 1.034 54 V CA -0.104 62.181 62.300 -0.025 0.000 0.893 54 V CB 1.320 33.128 31.823 -0.026 0.000 0.982 54 V HN 0.493 nan 8.190 nan 0.000 0.452 55 K N 5.834 126.227 120.400 -0.011 0.000 2.123 55 K HA 0.658 4.978 4.320 0.000 0.000 0.259 55 K C -2.893 173.708 176.600 0.002 0.000 0.960 55 K CA -1.839 54.446 56.287 -0.004 0.000 0.872 55 K CB 2.143 34.642 32.500 -0.002 0.000 1.079 55 K HN 0.334 nan 8.250 nan 0.000 0.440 56 P HA 0.306 nan 4.420 nan 0.000 0.277 56 P C -0.551 176.754 177.300 0.009 0.000 1.271 56 P CA -0.624 62.480 63.100 0.006 0.000 0.795 56 P CB 0.801 32.504 31.700 0.005 0.000 1.101 57 L N 0.204 121.433 121.223 0.010 0.000 2.334 57 L HA 0.338 4.678 4.340 0.000 0.000 0.273 57 L C 0.966 177.841 176.870 0.008 0.000 1.013 57 L CA -0.372 54.475 54.840 0.011 0.000 0.816 57 L CB 1.219 43.284 42.059 0.011 0.000 1.278 57 L HN 0.254 nan 8.230 nan 0.000 0.431 58 D N 0.385 120.791 120.400 0.009 0.000 2.349 58 D HA 0.084 4.724 4.640 0.000 0.000 0.214 58 D C 0.047 176.352 176.300 0.008 0.000 1.063 58 D CA 0.123 54.129 54.000 0.009 0.000 0.847 58 D CB 0.475 41.282 40.800 0.011 0.000 0.933 58 D HN 0.251 nan 8.370 nan 0.000 0.513 59 V N -1.263 118.655 119.914 0.006 0.000 2.973 59 V HA 0.669 4.789 4.120 0.000 0.000 0.314 59 V C -0.275 175.819 176.094 -0.000 0.000 1.066 59 V CA -0.797 61.505 62.300 0.004 0.000 1.021 59 V CB 1.909 33.732 31.823 -0.000 0.000 1.076 59 V HN 0.041 nan 8.190 nan 0.000 0.462 60 K N 0.966 121.365 120.400 -0.002 0.000 2.556 60 K HA 0.602 4.922 4.320 0.000 0.000 0.274 60 K C -1.485 175.111 176.600 -0.006 0.000 0.966 60 K CA -0.767 55.518 56.287 -0.003 0.000 0.865 60 K CB 1.871 34.371 32.500 -0.000 0.000 1.444 60 K HN 0.516 nan 8.250 nan 0.000 0.433 61 V N 1.293 121.203 119.914 -0.008 0.000 2.572 61 V HA 0.310 4.430 4.120 0.000 0.000 0.291 61 V C 1.429 177.519 176.094 -0.005 0.000 1.039 61 V CA 1.571 63.865 62.300 -0.010 0.000 1.055 61 V CB 0.098 31.915 31.823 -0.010 0.000 0.969 61 V HN 1.143 nan 8.190 nan 0.000 0.482 62 G N 3.576 112.373 108.800 -0.005 0.000 2.194 62 G HA2 -0.182 3.778 3.960 0.000 0.000 0.236 62 G HA3 -0.182 3.778 3.960 0.000 0.000 0.236 62 G C 0.003 174.904 174.900 0.003 0.000 0.987 62 G CA 0.041 45.140 45.100 -0.001 0.000 0.635 62 G HN 0.650 nan 8.290 nan 0.000 0.520 63 D N 0.009 120.411 120.400 0.004 0.000 2.377 63 D HA 0.545 5.185 4.640 0.000 0.000 0.245 63 D C 0.907 177.216 176.300 0.016 0.000 1.196 63 D CA 0.049 54.056 54.000 0.010 0.000 0.962 63 D CB 0.660 41.466 40.800 0.011 0.000 1.127 63 D HN 0.272 nan 8.370 nan 0.000 0.471 64 I N 1.537 122.123 120.570 0.026 0.000 2.359 64 I HA 0.142 4.312 4.170 0.000 0.000 0.284 64 I C 0.038 176.190 176.117 0.058 0.000 1.018 64 I CA -0.906 60.419 61.300 0.043 0.000 1.173 64 I CB 1.141 39.166 38.000 0.042 0.000 1.326 64 I HN 0.044 nan 8.210 nan 0.000 0.462 65 V N 4.738 124.698 119.914 0.077 0.000 2.785 65 V HA 0.516 4.636 4.120 0.000 0.000 0.300 65 V C 0.071 176.273 176.094 0.180 0.000 1.062 65 V CA -0.585 61.776 62.300 0.102 0.000 1.029 65 V CB 1.712 33.582 31.823 0.078 0.000 1.024 65 V HN 0.469 nan 8.190 nan 0.000 0.477 66 I N 4.752 125.412 120.570 0.150 0.000 2.315 66 I HA 0.519 4.689 4.170 0.000 0.000 0.291 66 I C -0.304 175.938 176.117 0.209 0.000 1.006 66 I CA -0.100 61.281 61.300 0.136 0.000 1.265 66 I CB 0.726 38.759 38.000 0.054 0.000 1.387 66 I HN 0.838 nan 8.210 nan 0.000 0.475 67 F N 5.105 125.058 119.950 0.005 0.000 2.588 67 F HA 0.507 5.034 4.527 0.000 0.000 0.314 67 F C -0.583 175.221 175.800 0.008 0.000 1.069 67 F CA -0.981 57.023 58.000 0.007 0.000 0.931 67 F CB 1.105 40.108 39.000 0.005 0.000 1.260 67 F HN 0.347 nan 8.300 nan 0.000 0.465 68 N N 1.021 119.740 118.700 0.031 0.000 2.513 68 N HA 0.032 4.772 4.740 0.000 0.000 0.274 68 N C -0.909 174.583 175.510 -0.030 0.000 1.189 68 N CA -0.281 52.736 53.050 -0.055 0.000 0.975 68 N CB 1.003 39.504 38.487 0.024 0.000 1.157 68 N HN 0.890 nan 8.380 nan 0.000 0.465 69 D N 1.072 121.425 120.400 -0.078 0.000 2.767 69 D HA 0.224 4.864 4.640 0.000 0.000 0.231 69 D C 0.130 176.468 176.300 0.064 0.000 1.105 69 D CA -0.056 53.938 54.000 -0.010 0.000 1.024 69 D CB -0.484 40.281 40.800 -0.057 0.000 1.123 69 D HN 0.520 nan 8.370 nan 0.000 0.470 70 G N -0.319 108.552 108.800 0.118 0.000 2.511 70 G HA2 0.064 4.024 3.960 0.000 0.000 0.316 70 G HA3 0.064 4.024 3.960 0.000 0.000 0.316 70 G C 0.351 175.336 174.900 0.142 0.000 1.210 70 G CA -0.592 44.587 45.100 0.131 0.000 0.969 70 G HN 0.353 nan 8.290 nan 0.000 0.492 71 Y N 0.394 120.718 120.300 0.040 0.000 2.333 71 Y HA -0.051 4.499 4.550 -0.000 0.000 0.290 71 Y C 2.498 178.414 175.900 0.027 0.000 1.144 71 Y CA 2.117 60.234 58.100 0.029 0.000 1.228 71 Y CB 0.048 38.520 38.460 0.020 0.000 0.985 71 Y HN 0.471 nan 8.280 nan 0.000 0.542 72 G N -0.637 108.229 108.800 0.110 0.000 2.511 72 G HA2 -0.068 3.892 3.960 0.000 0.000 0.217 72 G HA3 -0.068 3.892 3.960 0.000 0.000 0.217 72 G C 0.270 175.155 174.900 -0.026 0.000 1.133 72 G CA 0.386 45.506 45.100 0.034 0.000 0.792 72 G HN 0.103 nan 8.290 nan 0.000 0.539 73 V N 2.674 122.591 119.914 0.006 0.000 2.425 73 V HA 0.181 4.301 4.120 0.000 0.000 0.276 73 V C -0.257 175.810 176.094 -0.045 0.000 1.017 73 V CA 0.068 62.375 62.300 0.012 0.000 1.062 73 V CB 0.401 32.306 31.823 0.136 0.000 0.997 73 V HN 0.164 nan 8.190 nan 0.000 0.476 74 K N 3.248 123.611 120.400 -0.061 0.000 2.259 74 K HA 0.646 4.966 4.320 0.000 0.000 0.249 74 K C -0.290 176.283 176.600 -0.045 0.000 0.942 74 K CA -0.525 55.722 56.287 -0.067 0.000 0.816 74 K CB 2.184 34.635 32.500 -0.082 0.000 1.155 74 K HN 0.498 nan 8.250 nan 0.000 0.428 75 S N 0.745 116.425 115.700 -0.033 0.000 2.681 75 S HA 0.595 5.065 4.470 0.000 0.000 0.299 75 S C -0.924 173.660 174.600 -0.028 0.000 1.113 75 S CA -0.387 57.799 58.200 -0.024 0.000 1.013 75 S CB 0.918 64.114 63.200 -0.007 0.000 1.076 75 S HN 0.511 nan 8.310 nan 0.000 0.534 76 E N 0.594 120.779 120.200 -0.024 0.000 2.432 76 E HA 0.350 4.700 4.350 0.000 0.000 0.279 76 E C -1.906 174.682 176.600 -0.019 0.000 1.099 76 E CA -0.606 55.780 56.400 -0.024 0.000 0.859 76 E CB 1.651 31.332 29.700 -0.031 0.000 1.402 76 E HN 0.395 nan 8.360 nan 0.000 0.451 77 K N 1.213 121.602 120.400 -0.017 0.000 2.535 77 K HA 0.529 4.849 4.320 0.000 0.000 0.253 77 K C -1.291 175.300 176.600 -0.014 0.000 0.953 77 K CA -0.339 55.940 56.287 -0.013 0.000 0.863 77 K CB 0.683 33.177 32.500 -0.011 0.000 1.111 77 K HN 0.258 nan 8.250 nan 0.000 0.431 78 I N 3.116 123.678 120.570 -0.013 0.000 2.474 78 I HA 0.274 4.444 4.170 0.000 0.000 0.294 78 I C -0.223 175.889 176.117 -0.009 0.000 1.005 78 I CA -0.039 61.254 61.300 -0.012 0.000 1.113 78 I CB 1.910 39.902 38.000 -0.014 0.000 1.289 78 I HN 0.737 nan 8.210 nan 0.000 0.436 79 D N 4.180 124.576 120.400 -0.007 0.000 3.070 79 D HA -0.305 4.335 4.640 0.000 0.000 0.220 79 D C 0.869 177.166 176.300 -0.004 0.000 1.176 79 D CA 1.354 55.351 54.000 -0.005 0.000 0.924 79 D CB -0.890 39.907 40.800 -0.005 0.000 1.124 79 D HN 0.901 nan 8.370 nan 0.000 0.411 80 N N -0.943 117.754 118.700 -0.005 0.000 2.948 80 N HA -0.222 4.518 4.740 0.000 0.000 0.239 80 N C -0.481 175.028 175.510 -0.002 0.000 0.954 80 N CA 1.193 54.241 53.050 -0.004 0.000 0.941 80 N CB -0.404 38.081 38.487 -0.003 0.000 1.101 80 N HN 0.313 nan 8.380 nan 0.000 0.579 81 E N 1.277 121.476 120.200 -0.003 0.000 2.392 81 E HA 0.176 4.526 4.350 0.000 0.000 0.259 81 E C 0.063 176.662 176.600 -0.002 0.000 1.108 81 E CA 0.128 56.527 56.400 -0.001 0.000 0.916 81 E CB 0.414 30.113 29.700 -0.002 0.000 0.989 81 E HN 0.076 nan 8.360 nan 0.000 0.432 82 E N 1.131 121.332 120.200 0.001 0.000 2.180 82 E HA 0.171 4.521 4.350 0.000 0.000 0.283 82 E C -0.684 175.914 176.600 -0.003 0.000 1.061 82 E CA -0.274 56.127 56.400 0.001 0.000 0.861 82 E CB 0.700 30.406 29.700 0.011 0.000 1.056 82 E HN 0.302 nan 8.360 nan 0.000 0.407 83 V N 1.452 121.357 119.914 -0.014 0.000 2.495 83 V HA 0.612 4.732 4.120 0.000 0.000 0.298 83 V C -0.462 175.607 176.094 -0.041 0.000 1.031 83 V CA -0.996 61.287 62.300 -0.029 0.000 0.871 83 V CB 1.281 33.086 31.823 -0.031 0.000 0.988 83 V HN 0.368 nan 8.190 nan 0.000 0.432 84 L N 5.546 126.729 121.223 -0.067 0.000 2.346 84 L HA 0.685 5.025 4.340 0.000 0.000 0.274 84 L C -0.304 176.486 176.870 -0.132 0.000 1.007 84 L CA -0.367 54.420 54.840 -0.088 0.000 0.818 84 L CB 1.998 44.007 42.059 -0.084 0.000 1.284 84 L HN 0.597 nan 8.230 nan 0.000 0.424 85 I N 4.336 124.838 120.570 -0.115 0.000 2.474 85 I HA 0.653 4.823 4.170 0.000 0.000 0.294 85 I C -0.252 175.794 176.117 -0.117 0.000 1.005 85 I CA -0.537 60.694 61.300 -0.115 0.000 1.113 85 I CB 1.742 39.691 38.000 -0.085 0.000 1.289 85 I HN 0.595 nan 8.210 nan 0.000 0.436 86 M N 2.672 122.198 119.600 -0.123 0.000 2.880 86 M HA 0.550 5.030 4.480 0.000 0.000 0.269 86 M C -1.303 174.961 176.300 -0.059 0.000 1.248 86 M CA -0.634 54.615 55.300 -0.086 0.000 0.821 86 M CB 1.439 33.976 32.600 -0.105 0.000 1.650 86 M HN 0.378 nan 8.290 nan 0.000 0.479 87 S N 0.218 115.908 115.700 -0.016 0.000 2.652 87 S HA 0.280 4.750 4.470 0.000 0.000 0.270 87 S C 0.801 175.405 174.600 0.006 0.000 1.243 87 S CA -0.421 57.780 58.200 0.002 0.000 0.999 87 S CB 1.518 64.736 63.200 0.029 0.000 0.973 87 S HN 0.797 nan 8.310 nan 0.000 0.544 88 E N 0.863 121.071 120.200 0.012 0.000 2.265 88 E HA -0.134 4.216 4.350 0.000 0.000 0.196 88 E C 1.294 177.916 176.600 0.035 0.000 0.996 88 E CA 0.906 57.318 56.400 0.020 0.000 0.832 88 E CB -0.078 29.634 29.700 0.019 0.000 0.756 88 E HN 0.618 nan 8.360 nan 0.000 0.491 89 S N 0.890 116.615 115.700 0.040 0.000 2.402 89 S HA -0.125 4.345 4.470 0.000 0.000 0.229 89 S C 1.138 175.778 174.600 0.067 0.000 1.021 89 S CA 1.340 59.569 58.200 0.049 0.000 0.974 89 S CB -0.121 63.107 63.200 0.048 0.000 0.800 89 S HN 0.352 nan 8.310 nan 0.000 0.484 90 D N 0.991 121.438 120.400 0.079 0.000 2.234 90 D HA 0.117 4.757 4.640 0.000 0.000 0.205 90 D C 0.301 176.702 176.300 0.168 0.000 0.962 90 D CA 0.439 54.514 54.000 0.124 0.000 0.855 90 D CB -0.111 40.769 40.800 0.134 0.000 0.951 90 D HN 0.343 nan 8.370 nan 0.000 0.500 91 I N 1.446 122.093 120.570 0.128 0.000 2.588 91 I HA -0.030 4.140 4.170 0.000 0.000 0.283 91 I C 1.033 177.212 176.117 0.103 0.000 1.119 91 I CA 0.028 61.412 61.300 0.141 0.000 1.419 91 I CB 1.156 39.201 38.000 0.076 0.000 1.394 91 I HN 0.014 nan 8.210 nan 0.000 0.562 92 L N 5.699 126.983 121.223 0.103 0.000 2.362 92 L HA 0.451 4.791 4.340 0.000 0.000 0.204 92 L C 0.733 177.633 176.870 0.050 0.000 1.060 92 L CA 0.253 55.131 54.840 0.063 0.000 0.827 92 L CB -0.002 42.086 42.059 0.049 0.000 1.027 92 L HN 0.781 nan 8.230 nan 0.000 0.474 93 A N -0.297 122.556 122.820 0.056 0.000 2.540 93 A HA 0.629 4.949 4.320 0.000 0.000 0.291 93 A C -1.578 176.034 177.584 0.046 0.000 1.083 93 A CA -0.488 51.574 52.037 0.042 0.000 0.650 93 A CB 0.843 19.861 19.000 0.030 0.000 1.292 93 A HN 0.036 nan 8.150 nan 0.000 0.435 94 I N 0.872 121.463 120.570 0.034 0.000 2.621 94 I HA 0.643 4.813 4.170 0.000 0.000 0.276 94 I C 0.071 176.202 176.117 0.024 0.000 1.118 94 I CA -0.115 61.204 61.300 0.032 0.000 1.159 94 I CB 0.677 38.693 38.000 0.027 0.000 1.357 94 I HN 1.066 nan 8.210 nan 0.000 0.513 95 V N 0.000 119.928 119.914 0.023 0.000 2.409 95 V HA 0.000 4.120 4.120 0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556