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 2c7d_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 0.000 176.108 176.117 -0.015 0.000 1.063 3 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 3 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 4 R N 3.704 124.194 120.500 -0.017 0.000 2.725 4 R HA 0.761 5.101 4.340 0.000 0.000 0.276 4 R C -3.148 173.140 176.300 -0.019 0.000 1.189 4 R CA -0.857 55.235 56.100 -0.014 0.000 1.083 4 R CB 1.591 31.887 30.300 -0.006 0.000 1.262 4 R HN 0.774 nan 8.270 nan 0.000 0.415 5 P HA 0.222 nan 4.420 nan 0.000 0.281 5 P C -0.672 176.609 177.300 -0.033 0.000 1.249 5 P CA -0.617 62.460 63.100 -0.038 0.000 0.810 5 P CB 0.973 32.646 31.700 -0.045 0.000 1.008 6 L N 4.112 125.290 121.223 -0.076 0.000 2.719 6 L HA 0.191 4.531 4.340 0.000 0.000 0.236 6 L C -0.380 176.322 176.870 -0.280 0.000 1.285 6 L CA 0.138 54.908 54.840 -0.116 0.000 1.222 6 L CB -2.477 39.494 42.059 -0.145 0.000 1.493 6 L HN 0.835 nan 8.230 nan 0.000 0.415 7 H N -0.496 118.567 119.070 -0.011 0.000 4.103 7 H HA -0.170 4.386 4.556 0.000 0.000 0.284 7 H C 0.621 175.945 175.328 -0.007 0.000 0.687 7 H CA 0.514 56.557 56.048 -0.008 0.000 0.806 7 H CB -1.329 28.430 29.762 -0.006 0.000 1.259 7 H HN 0.590 nan 8.280 nan 0.000 0.315 8 D N 0.244 120.717 120.400 0.122 0.000 2.845 8 D HA -0.268 4.372 4.640 0.000 0.000 0.167 8 D C 0.131 176.434 176.300 0.006 0.000 1.672 8 D CA 2.037 56.070 54.000 0.056 0.000 1.924 8 D CB -0.286 40.554 40.800 0.067 0.000 1.372 8 D HN 0.790 nan 8.370 nan 0.000 0.423 9 R N 0.450 120.932 120.500 -0.030 0.000 2.583 9 R HA 0.290 4.630 4.340 0.000 0.000 0.274 9 R C 0.225 176.501 176.300 -0.039 0.000 0.998 9 R CA 0.247 56.315 56.100 -0.053 0.000 1.081 9 R CB 0.381 30.628 30.300 -0.088 0.000 0.940 9 R HN 0.112 nan 8.270 nan 0.000 0.413 10 V N 4.496 124.378 119.914 -0.054 0.000 2.925 10 V HA 0.478 4.598 4.120 0.000 0.000 0.311 10 V C 0.243 176.289 176.094 -0.080 0.000 1.104 10 V CA -0.836 61.430 62.300 -0.057 0.000 0.954 10 V CB 2.568 34.358 31.823 -0.056 0.000 1.022 10 V HN 0.548 nan 8.190 nan 0.000 0.427 11 I N 4.421 124.948 120.570 -0.072 0.000 2.377 11 I HA 0.722 4.892 4.170 0.000 0.000 0.293 11 I C -0.126 175.939 176.117 -0.087 0.000 0.987 11 I CA -0.674 60.577 61.300 -0.081 0.000 1.185 11 I CB 1.718 39.683 38.000 -0.058 0.000 1.341 11 I HN 0.567 nan 8.210 nan 0.000 0.455 12 V N 3.462 123.305 119.914 -0.117 0.000 3.105 12 V HA 0.730 4.850 4.120 0.000 0.000 0.311 12 V C -1.267 174.774 176.094 -0.088 0.000 1.287 12 V CA -0.859 61.374 62.300 -0.110 0.000 1.066 12 V CB 2.302 34.021 31.823 -0.173 0.000 1.105 12 V HN 0.854 nan 8.190 nan 0.000 0.462 13 K N 0.733 121.102 120.400 -0.052 0.000 2.482 13 K HA 0.602 4.922 4.320 0.000 0.000 0.251 13 K C -0.647 175.972 176.600 0.032 0.000 0.936 13 K CA -0.784 55.490 56.287 -0.021 0.000 0.791 13 K CB 2.509 35.005 32.500 -0.008 0.000 1.213 13 K HN 0.914 nan 8.250 nan 0.000 0.428 14 R N 2.804 123.350 120.500 0.076 0.000 2.585 14 R HA 0.058 4.398 4.340 0.000 0.000 0.275 14 R C -0.628 175.731 176.300 0.099 0.000 1.018 14 R CA 0.329 56.529 56.100 0.166 0.000 1.072 14 R CB 0.633 31.059 30.300 0.210 0.000 0.953 14 R HN 0.684 nan 8.270 nan 0.000 0.419 15 K N 2.396 122.853 120.400 0.095 0.000 2.502 15 K HA 0.188 4.508 4.320 0.000 0.000 0.252 15 K C -0.375 176.248 176.600 0.040 0.000 1.043 15 K CA -0.986 55.334 56.287 0.055 0.000 0.999 15 K CB 0.357 32.886 32.500 0.049 0.000 1.343 15 K HN 0.596 nan 8.250 nan 0.000 0.513 16 E N 1.136 121.351 120.200 0.026 0.000 2.696 16 E HA -0.075 4.275 4.350 0.000 0.000 0.270 16 E C -0.342 176.264 176.600 0.010 0.000 0.958 16 E CA 0.376 56.786 56.400 0.016 0.000 0.964 16 E CB -0.031 29.676 29.700 0.011 0.000 0.948 16 E HN 0.146 nan 8.360 nan 0.000 0.472 17 V N 3.450 123.368 119.914 0.007 0.000 2.398 17 V HA 0.135 4.255 4.120 0.000 0.000 0.286 17 V C 0.321 176.413 176.094 -0.003 0.000 1.026 17 V CA -0.349 61.951 62.300 0.000 0.000 0.868 17 V CB 0.370 32.195 31.823 0.003 0.000 0.982 17 V HN 0.709 nan 8.190 nan 0.000 0.443 18 E N 1.903 122.098 120.200 -0.008 0.000 8.052 18 E HA -0.150 4.200 4.350 0.000 0.000 0.466 18 E C -0.469 176.127 176.600 -0.006 0.000 0.765 18 E CA 0.459 56.854 56.400 -0.008 0.000 1.332 18 E CB -0.092 29.603 29.700 -0.007 0.000 0.986 18 E HN 0.763 nan 8.360 nan 0.000 0.275 19 T N 3.351 117.901 114.554 -0.007 0.000 2.817 19 T HA 0.286 4.636 4.350 0.000 0.000 0.293 19 T C 0.664 175.362 174.700 -0.003 0.000 0.964 19 T CA -0.445 61.653 62.100 -0.005 0.000 1.085 19 T CB 0.758 69.622 68.868 -0.006 0.000 0.921 19 T HN 0.255 nan 8.240 nan 0.000 0.502 20 K N 1.552 121.951 120.400 -0.002 0.000 2.576 20 K HA 0.246 4.566 4.320 0.000 0.000 0.209 20 K C 0.358 176.957 176.600 -0.001 0.000 1.049 20 K CA -0.320 55.966 56.287 -0.001 0.000 1.140 20 K CB 0.503 33.003 32.500 -0.000 0.000 0.871 20 K HN 0.642 nan 8.250 nan 0.000 0.479 21 S N -1.654 114.045 115.700 -0.002 0.000 3.402 21 S HA 0.273 4.743 4.470 0.000 0.000 0.127 21 S C -0.124 174.475 174.600 -0.002 0.000 0.852 21 S CA -0.763 57.436 58.200 -0.001 0.000 0.823 21 S CB -0.719 62.481 63.200 -0.001 0.000 1.333 21 S HN 0.132 nan 8.310 nan 0.000 0.663 22 A N 1.083 123.901 122.820 -0.003 0.000 2.346 22 A HA 0.892 5.212 4.320 0.000 0.000 0.252 22 A C 1.610 179.192 177.584 -0.003 0.000 1.089 22 A CA 0.554 52.589 52.037 -0.003 0.000 0.797 22 A CB -0.609 18.389 19.000 -0.005 0.000 1.047 22 A HN 2.166 nan 8.150 nan 0.000 0.494 23 G N 0.429 109.227 108.800 -0.003 0.000 2.677 23 G HA2 -0.133 3.827 3.960 0.000 0.000 0.321 23 G HA3 -0.133 3.827 3.960 0.000 0.000 0.321 23 G C 1.265 176.164 174.900 -0.002 0.000 1.181 23 G CA 1.291 46.389 45.100 -0.002 0.000 0.965 23 G HN 2.005 nan 8.290 nan 0.000 0.548 24 G N -1.091 107.708 108.800 -0.002 0.000 2.747 24 G HA2 0.535 4.495 3.960 0.000 0.000 0.202 24 G HA3 0.535 4.495 3.960 0.000 0.000 0.202 24 G C 1.568 176.468 174.900 -0.001 0.000 1.090 24 G CA 1.138 46.238 45.100 -0.001 0.000 0.779 24 G HN 0.685 nan 8.290 nan 0.000 0.535 25 I N -0.040 120.530 120.570 -0.001 0.000 3.873 25 I HA 0.180 4.350 4.170 0.000 0.000 0.284 25 I C 0.687 176.803 176.117 -0.002 0.000 1.186 25 I CA -0.082 61.217 61.300 -0.001 0.000 1.362 25 I CB 0.329 38.328 38.000 -0.001 0.000 1.432 25 I HN -0.256 nan 8.210 nan 0.000 0.454 26 V N 4.033 123.945 119.914 -0.002 0.000 2.726 26 V HA -0.141 3.979 4.120 0.000 0.000 0.304 26 V C -0.081 176.011 176.094 -0.003 0.000 1.115 26 V CA 0.814 63.112 62.300 -0.002 0.000 1.264 26 V CB 0.383 32.205 31.823 -0.003 0.000 0.867 26 V HN 0.170 nan 8.190 nan 0.000 0.498 27 L N 5.559 126.780 121.223 -0.002 0.000 2.346 27 L HA 0.810 5.150 4.340 0.000 0.000 0.274 27 L C -0.236 176.632 176.870 -0.003 0.000 1.007 27 L CA 0.064 54.902 54.840 -0.002 0.000 0.818 27 L CB 2.319 44.377 42.059 -0.002 0.000 1.284 27 L HN 0.740 nan 8.230 nan 0.000 0.424 28 T N 1.959 116.511 114.554 -0.003 0.000 2.896 28 T HA 0.669 5.019 4.350 0.000 0.000 0.297 28 T C 0.200 174.898 174.700 -0.003 0.000 1.108 28 T CA 0.144 62.242 62.100 -0.004 0.000 1.004 28 T CB 1.678 70.543 68.868 -0.005 0.000 1.159 28 T HN 0.772 nan 8.240 nan 0.000 0.499 29 G N 0.737 109.536 108.800 -0.003 0.000 2.606 29 G HA2 0.371 4.331 3.960 0.000 0.000 0.213 29 G HA3 0.371 4.331 3.960 0.000 0.000 0.213 29 G C 0.056 174.956 174.900 -0.001 0.000 2.020 29 G CA -0.106 44.993 45.100 -0.002 0.000 0.814 29 G HN 0.717 nan 8.290 nan 0.000 0.685 30 S N 0.476 116.175 115.700 -0.001 0.000 2.694 30 S HA 0.476 4.946 4.470 0.000 0.000 0.232 30 S C 0.310 174.909 174.600 -0.001 0.000 1.017 30 S CA -0.058 58.142 58.200 -0.001 0.000 1.139 30 S CB 1.052 64.252 63.200 0.001 0.000 1.247 30 S HN 0.760 nan 8.310 nan 0.000 0.452 31 A N 1.297 124.115 122.820 -0.003 0.000 3.029 31 A HA 0.660 4.980 4.320 0.000 0.000 0.251 31 A C 1.610 179.192 177.584 -0.004 0.000 1.749 31 A CA 0.559 52.594 52.037 -0.003 0.000 1.386 31 A CB -1.462 17.536 19.000 -0.004 0.000 1.043 31 A HN 1.434 nan 8.150 nan 0.000 0.638 32 A N -0.754 122.065 122.820 -0.002 0.000 2.617 32 A HA -0.115 4.205 4.320 0.000 0.000 0.236 32 A C 1.451 179.034 177.584 -0.003 0.000 0.551 32 A CA 1.517 53.553 52.037 -0.001 0.000 1.144 32 A CB -2.278 16.722 19.000 -0.001 0.000 1.384 32 A HN 2.376 nan 8.150 nan 0.000 0.694 33 A N -0.392 122.423 122.820 -0.007 0.000 2.498 33 A HA 0.512 4.832 4.320 0.000 0.000 0.239 33 A C 0.753 178.329 177.584 -0.013 0.000 1.068 33 A CA 1.381 53.410 52.037 -0.013 0.000 0.766 33 A CB 0.281 19.270 19.000 -0.018 0.000 1.003 33 A HN 0.629 nan 8.150 nan 0.000 0.497 34 K N 0.571 120.960 120.400 -0.018 0.000 3.946 34 K HA 0.588 4.908 4.320 0.000 0.000 0.173 34 K C 0.003 176.584 176.600 -0.032 0.000 1.146 34 K CA 0.657 56.935 56.287 -0.014 0.000 1.694 34 K CB 0.198 32.698 32.500 0.001 0.000 2.333 34 K HN 0.662 nan 8.250 nan 0.000 0.498 35 S N -0.949 114.717 115.700 -0.057 0.000 2.582 35 S HA 0.153 4.623 4.470 0.000 0.000 0.287 35 S C -0.330 174.155 174.600 -0.192 0.000 1.146 35 S CA -0.329 57.823 58.200 -0.080 0.000 0.941 35 S CB 0.670 63.854 63.200 -0.026 0.000 1.115 35 S HN 0.473 nan 8.310 nan 0.000 0.458 36 T N 1.268 115.667 114.554 -0.259 0.000 3.160 36 T HA 0.263 4.613 4.350 0.000 0.000 0.257 36 T C 0.502 174.918 174.700 -0.473 0.000 1.147 36 T CA 0.321 62.121 62.100 -0.501 0.000 1.064 36 T CB -0.155 68.520 68.868 -0.323 0.000 0.949 36 T HN 0.289 nan 8.240 nan 0.000 0.526 37 R N 0.920 121.333 120.500 -0.145 0.000 2.445 37 R HA 0.753 5.093 4.340 0.000 0.000 0.308 37 R C 0.121 176.572 176.300 0.252 0.000 0.961 37 R CA -0.380 55.761 56.100 0.068 0.000 0.862 37 R CB 1.801 32.121 30.300 0.033 0.000 1.144 37 R HN 0.328 nan 8.270 nan 0.000 0.447 38 G N 0.754 109.764 108.800 0.350 0.000 2.571 38 G HA2 0.401 4.361 3.960 0.000 0.000 0.304 38 G HA3 0.401 4.361 3.960 0.000 0.000 0.304 38 G C -1.311 173.652 174.900 0.104 0.000 1.314 38 G CA -0.516 44.728 45.100 0.240 0.000 0.975 38 G HN 0.486 nan 8.290 nan 0.000 0.485 39 E N 1.158 121.390 120.200 0.053 0.000 2.200 39 E HA 0.406 4.756 4.350 0.000 0.000 0.283 39 E C -0.187 176.413 176.600 -0.001 0.000 1.015 39 E CA -0.529 55.887 56.400 0.026 0.000 0.819 39 E CB 1.361 31.075 29.700 0.022 0.000 1.081 39 E HN 0.193 nan 8.360 nan 0.000 0.397 40 V N 6.792 126.703 119.914 -0.004 0.000 2.508 40 V HA 0.006 4.126 4.120 0.000 0.000 0.281 40 V C 1.128 177.211 176.094 -0.019 0.000 1.041 40 V CA 0.279 62.566 62.300 -0.021 0.000 1.016 40 V CB 0.911 32.726 31.823 -0.014 0.000 0.984 40 V HN 0.810 nan 8.190 nan 0.000 0.478 41 L N 3.597 124.803 121.223 -0.028 0.000 2.467 41 L HA 0.572 4.912 4.340 0.000 0.000 0.213 41 L C 0.822 177.679 176.870 -0.021 0.000 1.053 41 L CA 0.694 55.520 54.840 -0.023 0.000 0.847 41 L CB 0.247 42.290 42.059 -0.028 0.000 1.075 41 L HN 0.737 nan 8.230 nan 0.000 0.479 42 A N -0.013 122.791 122.820 -0.027 0.000 2.512 42 A HA 0.564 4.884 4.320 0.000 0.000 0.294 42 A C -0.989 176.581 177.584 -0.023 0.000 1.054 42 A CA -0.423 51.601 52.037 -0.021 0.000 0.756 42 A CB 1.013 20.001 19.000 -0.021 0.000 1.293 42 A HN -0.174 nan 8.150 nan 0.000 0.395 43 V N 1.989 121.895 119.914 -0.015 0.000 2.785 43 V HA 0.627 4.747 4.120 0.000 0.000 0.300 43 V C 1.399 177.491 176.094 -0.004 0.000 1.062 43 V CA 0.488 62.782 62.300 -0.010 0.000 1.029 43 V CB 1.502 33.322 31.823 -0.004 0.000 1.024 43 V HN 1.211 nan 8.190 nan 0.000 0.477 44 G N 1.488 110.289 108.800 0.003 0.000 2.508 44 G HA2 0.139 4.099 3.960 0.000 0.000 0.278 44 G HA3 0.139 4.099 3.960 0.000 0.000 0.278 44 G C 0.667 175.584 174.900 0.029 0.000 1.389 44 G CA -0.419 44.691 45.100 0.016 0.000 1.050 44 G HN 0.664 nan 8.290 nan 0.000 0.522 45 N N 0.008 118.737 118.700 0.049 0.000 2.289 45 N HA 0.138 4.878 4.740 0.000 0.000 0.184 45 N C 1.183 176.713 175.510 0.034 0.000 1.016 45 N CA 1.473 54.549 53.050 0.043 0.000 0.872 45 N CB 0.033 38.556 38.487 0.060 0.000 0.973 45 N HN 0.981 nan 8.380 nan 0.000 0.433 46 G N -0.826 108.004 108.800 0.049 0.000 2.288 46 G HA2 -0.017 3.943 3.960 0.000 0.000 0.227 46 G HA3 -0.017 3.943 3.960 0.000 0.000 0.227 46 G C -1.485 173.447 174.900 0.054 0.000 1.339 46 G CA -0.701 44.419 45.100 0.034 0.000 1.057 46 G HN 0.264 nan 8.290 nan 0.000 0.470 47 R N 0.116 120.632 120.500 0.027 0.000 2.480 47 R HA 0.672 5.012 4.340 0.000 0.000 0.306 47 R C 0.624 176.904 176.300 -0.033 0.000 0.958 47 R CA -0.804 55.313 56.100 0.029 0.000 0.861 47 R CB 1.001 31.320 30.300 0.032 0.000 1.171 47 R HN 0.454 nan 8.270 nan 0.000 0.445 48 I N 4.167 124.675 120.570 -0.103 0.000 2.852 48 I HA -0.015 4.155 4.170 0.000 0.000 0.264 48 I C 0.588 176.657 176.117 -0.079 0.000 1.179 48 I CA -0.022 61.183 61.300 -0.159 0.000 1.480 48 I CB 0.029 37.810 38.000 -0.363 0.000 1.111 48 I HN 0.465 nan 8.210 nan 0.000 0.441 49 L N 2.257 123.460 121.223 -0.034 0.000 2.628 49 L HA -0.152 4.188 4.340 0.000 0.000 0.292 49 L C 1.097 177.961 176.870 -0.011 0.000 1.250 49 L CA 0.546 55.382 54.840 -0.007 0.000 0.892 49 L CB -0.157 41.913 42.059 0.019 0.000 1.138 49 L HN 0.299 nan 8.230 nan 0.000 0.502 50 E N 1.983 122.178 120.200 -0.008 0.000 4.047 50 E HA -0.299 4.051 4.350 0.000 0.000 0.340 50 E C 0.700 177.293 176.600 -0.012 0.000 0.720 50 E CA 1.038 57.434 56.400 -0.006 0.000 1.320 50 E CB -1.124 28.575 29.700 -0.002 0.000 1.685 50 E HN 0.917 nan 8.360 nan 0.000 0.416 51 N N -2.667 116.021 118.700 -0.020 0.000 2.967 51 N HA -0.166 4.574 4.740 0.000 0.000 0.212 51 N C 0.421 175.919 175.510 -0.021 0.000 0.884 51 N CA 1.694 54.731 53.050 -0.023 0.000 1.030 51 N CB -1.329 37.148 38.487 -0.016 0.000 1.018 51 N HN 0.488 nan 8.380 nan 0.000 0.596 52 G N 0.675 109.465 108.800 -0.017 0.000 2.924 52 G HA2 0.370 4.330 3.960 0.000 0.000 0.273 52 G HA3 0.370 4.330 3.960 0.000 0.000 0.273 52 G C 0.106 174.995 174.900 -0.018 0.000 0.734 52 G CA 0.901 45.992 45.100 -0.015 0.000 2.065 52 G HN 0.645 nan 8.290 nan 0.000 0.580 53 E N -1.102 119.084 120.200 -0.023 0.000 4.986 53 E HA -0.263 4.087 4.350 0.000 0.000 0.189 53 E C -0.107 176.469 176.600 -0.039 0.000 1.463 53 E CA 1.032 57.416 56.400 -0.027 0.000 2.419 53 E CB -0.863 28.825 29.700 -0.020 0.000 2.049 53 E HN 0.309 nan 8.360 nan 0.000 0.476 54 V N 1.856 121.747 119.914 -0.039 0.000 2.333 54 V HA 0.277 4.397 4.120 0.000 0.000 0.274 54 V C 0.361 176.441 176.094 -0.023 0.000 1.028 54 V CA -0.416 61.858 62.300 -0.044 0.000 0.851 54 V CB 0.622 32.415 31.823 -0.050 0.000 1.000 54 V HN 0.464 nan 8.190 nan 0.000 0.456 55 K N 6.292 126.682 120.400 -0.017 0.000 2.098 55 K HA 0.621 4.941 4.320 0.000 0.000 0.261 55 K C -2.776 173.824 176.600 0.000 0.000 0.987 55 K CA -1.803 54.480 56.287 -0.007 0.000 0.916 55 K CB 1.560 34.057 32.500 -0.005 0.000 1.039 55 K HN 0.303 nan 8.250 nan 0.000 0.455 56 P HA 0.185 nan 4.420 nan 0.000 0.274 56 P C -0.520 176.786 177.300 0.010 0.000 1.256 56 P CA -0.409 62.695 63.100 0.007 0.000 0.795 56 P CB 0.630 32.333 31.700 0.005 0.000 1.038 57 L N 0.931 122.162 121.223 0.012 0.000 2.325 57 L HA 0.308 4.648 4.340 0.000 0.000 0.278 57 L C 1.150 178.027 176.870 0.011 0.000 1.023 57 L CA -0.352 54.496 54.840 0.013 0.000 0.811 57 L CB 1.091 43.158 42.059 0.014 0.000 1.249 57 L HN 0.270 nan 8.230 nan 0.000 0.431 58 D N 1.121 121.528 120.400 0.012 0.000 2.358 58 D HA 0.080 4.720 4.640 0.000 0.000 0.224 58 D C 0.213 176.520 176.300 0.012 0.000 1.123 58 D CA 0.035 54.042 54.000 0.011 0.000 0.833 58 D CB 0.308 41.115 40.800 0.012 0.000 0.946 58 D HN 0.252 nan 8.370 nan 0.000 0.505 59 V N -0.765 119.155 119.914 0.010 0.000 3.264 59 V HA 0.519 4.639 4.120 0.000 0.000 0.304 59 V C 0.086 176.183 176.094 0.005 0.000 1.086 59 V CA -0.554 61.751 62.300 0.008 0.000 1.090 59 V CB 1.420 33.245 31.823 0.003 0.000 1.112 59 V HN 0.104 nan 8.190 nan 0.000 0.472 60 K N 0.346 120.748 120.400 0.004 0.000 2.575 60 K HA 0.630 4.950 4.320 0.000 0.000 0.279 60 K C -1.777 174.824 176.600 0.001 0.000 0.969 60 K CA -0.836 55.453 56.287 0.003 0.000 0.868 60 K CB 1.839 34.342 32.500 0.005 0.000 1.457 60 K HN 0.461 nan 8.250 nan 0.000 0.426 61 V N 1.107 121.021 119.914 -0.001 0.000 2.546 61 V HA 0.419 4.539 4.120 0.000 0.000 0.284 61 V C 1.327 177.421 176.094 0.000 0.000 1.050 61 V CA 1.304 63.602 62.300 -0.003 0.000 0.981 61 V CB 0.329 32.149 31.823 -0.004 0.000 0.990 61 V HN 1.163 nan 8.190 nan 0.000 0.474 62 G N 3.289 112.089 108.800 0.000 0.000 2.258 62 G HA2 -0.185 3.775 3.960 0.000 0.000 0.233 62 G HA3 -0.185 3.775 3.960 0.000 0.000 0.233 62 G C 0.098 175.003 174.900 0.007 0.000 1.006 62 G CA 0.089 45.191 45.100 0.003 0.000 0.620 62 G HN 0.627 nan 8.290 nan 0.000 0.511 63 D N 0.263 120.668 120.400 0.009 0.000 2.377 63 D HA 0.493 5.133 4.640 0.000 0.000 0.245 63 D C 0.539 176.852 176.300 0.021 0.000 1.196 63 D CA 0.244 54.252 54.000 0.015 0.000 0.962 63 D CB 1.032 41.841 40.800 0.015 0.000 1.127 63 D HN 0.275 nan 8.370 nan 0.000 0.471 64 I N 1.316 121.903 120.570 0.029 0.000 2.362 64 I HA 0.147 4.317 4.170 0.000 0.000 0.289 64 I C 0.148 176.300 176.117 0.058 0.000 0.994 64 I CA -0.821 60.506 61.300 0.045 0.000 1.158 64 I CB 1.651 39.677 38.000 0.043 0.000 1.315 64 I HN 0.057 nan 8.210 nan 0.000 0.451 65 V N 4.776 124.741 119.914 0.085 0.000 2.732 65 V HA 0.615 4.735 4.120 0.000 0.000 0.310 65 V C -0.175 176.026 176.094 0.178 0.000 1.053 65 V CA -0.759 61.606 62.300 0.109 0.000 0.957 65 V CB 1.992 33.874 31.823 0.098 0.000 1.018 65 V HN 0.497 nan 8.190 nan 0.000 0.452 66 I N 4.162 124.818 120.570 0.143 0.000 2.353 66 I HA 0.623 4.793 4.170 0.000 0.000 0.293 66 I C -0.323 175.908 176.117 0.191 0.000 0.992 66 I CA -0.184 61.181 61.300 0.109 0.000 1.268 66 I CB 1.127 39.145 38.000 0.030 0.000 1.387 66 I HN 0.856 nan 8.210 nan 0.000 0.478 67 F N 3.569 123.523 119.950 0.006 0.000 2.643 67 F HA 0.555 5.082 4.527 0.000 0.000 0.314 67 F C -0.933 174.873 175.800 0.010 0.000 1.096 67 F CA -1.187 56.817 58.000 0.008 0.000 0.953 67 F CB 1.323 40.327 39.000 0.007 0.000 1.345 67 F HN 0.339 nan 8.300 nan 0.000 0.468 68 N N 0.336 119.127 118.700 0.151 0.000 2.438 68 N HA 0.262 5.002 4.740 0.000 0.000 0.282 68 N C -1.462 174.170 175.510 0.204 0.000 1.037 68 N CA -0.583 52.507 53.050 0.066 0.000 0.942 68 N CB 0.966 39.496 38.487 0.071 0.000 1.136 68 N HN 0.701 nan 8.380 nan 0.000 0.481 69 D N 2.099 122.565 120.400 0.109 0.000 2.540 69 D HA 0.167 4.807 4.640 0.000 0.000 0.237 69 D C 0.362 176.742 176.300 0.133 0.000 1.181 69 D CA 0.167 54.268 54.000 0.167 0.000 1.119 69 D CB 0.116 40.974 40.800 0.096 0.000 1.119 69 D HN 0.476 nan 8.370 nan 0.000 0.498 70 G N -0.091 108.800 108.800 0.152 0.000 2.511 70 G HA2 0.072 4.032 3.960 0.000 0.000 0.316 70 G HA3 0.072 4.032 3.960 0.000 0.000 0.316 70 G C 0.253 175.255 174.900 0.170 0.000 1.210 70 G CA -0.613 44.574 45.100 0.145 0.000 0.969 70 G HN 0.351 nan 8.290 nan 0.000 0.492 71 Y N 0.606 120.925 120.300 0.030 0.000 2.365 71 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 71 Y C 2.521 178.429 175.900 0.013 0.000 1.162 71 Y CA 2.068 60.180 58.100 0.019 0.000 1.260 71 Y CB 0.011 38.480 38.460 0.015 0.000 0.976 71 Y HN 0.468 nan 8.280 nan 0.000 0.548 72 G N -0.917 107.943 108.800 0.100 0.000 2.572 72 G HA2 0.007 3.967 3.960 0.000 0.000 0.216 72 G HA3 0.007 3.967 3.960 0.000 0.000 0.216 72 G C 0.269 175.154 174.900 -0.027 0.000 1.133 72 G CA 0.362 45.472 45.100 0.017 0.000 0.791 72 G HN 0.100 nan 8.290 nan 0.000 0.538 73 V N 1.467 121.378 119.914 -0.005 0.000 2.583 73 V HA 0.406 4.526 4.120 0.000 0.000 0.287 73 V C -0.140 175.926 176.094 -0.046 0.000 1.051 73 V CA -0.211 62.077 62.300 -0.020 0.000 1.010 73 V CB 1.327 33.181 31.823 0.051 0.000 0.988 73 V HN 0.141 nan 8.190 nan 0.000 0.478 74 K N 2.176 122.539 120.400 -0.061 0.000 2.495 74 K HA 0.694 5.014 4.320 0.000 0.000 0.268 74 K C -0.583 175.986 176.600 -0.053 0.000 1.008 74 K CA -0.666 55.585 56.287 -0.061 0.000 0.882 74 K CB 2.117 34.573 32.500 -0.073 0.000 1.443 74 K HN 0.568 nan 8.250 nan 0.000 0.447 75 S N -0.136 115.539 115.700 -0.042 0.000 2.715 75 S HA 0.686 5.156 4.470 0.000 0.000 0.307 75 S C -1.421 173.157 174.600 -0.037 0.000 1.119 75 S CA -0.418 57.760 58.200 -0.036 0.000 0.937 75 S CB 1.224 64.413 63.200 -0.019 0.000 1.150 75 S HN 0.469 nan 8.310 nan 0.000 0.521 76 E N 0.541 120.722 120.200 -0.032 0.000 2.396 76 E HA 0.319 4.669 4.350 0.000 0.000 0.280 76 E C -2.005 174.581 176.600 -0.023 0.000 1.065 76 E CA -0.565 55.817 56.400 -0.029 0.000 0.831 76 E CB 1.803 31.482 29.700 -0.035 0.000 1.272 76 E HN 0.360 nan 8.360 nan 0.000 0.443 77 K N 2.020 122.408 120.400 -0.019 0.000 2.527 77 K HA 0.432 4.752 4.320 0.000 0.000 0.240 77 K C -1.129 175.463 176.600 -0.013 0.000 0.989 77 K CA -0.413 55.865 56.287 -0.014 0.000 0.985 77 K CB 0.087 32.580 32.500 -0.012 0.000 1.221 77 K HN 0.251 nan 8.250 nan 0.000 0.458 78 I N 4.462 125.024 120.570 -0.013 0.000 2.282 78 I HA 0.170 4.340 4.170 0.000 0.000 0.290 78 I C -0.151 175.961 176.117 -0.008 0.000 1.090 78 I CA 0.164 61.457 61.300 -0.012 0.000 1.231 78 I CB 0.719 38.711 38.000 -0.013 0.000 1.434 78 I HN 0.721 nan 8.210 nan 0.000 0.487 79 D N 4.659 125.055 120.400 -0.008 0.000 2.983 79 D HA -0.311 4.329 4.640 0.000 0.000 0.225 79 D C 0.993 177.290 176.300 -0.005 0.000 1.174 79 D CA 1.166 55.163 54.000 -0.006 0.000 0.831 79 D CB -0.742 40.054 40.800 -0.005 0.000 1.104 79 D HN 0.946 nan 8.370 nan 0.000 0.421 80 N N -0.908 117.789 118.700 -0.005 0.000 2.978 80 N HA -0.188 4.552 4.740 0.000 0.000 0.166 80 N C -0.566 174.942 175.510 -0.003 0.000 1.243 80 N CA 0.819 53.867 53.050 -0.004 0.000 1.167 80 N CB -0.642 37.843 38.487 -0.003 0.000 1.000 80 N HN 0.214 nan 8.380 nan 0.000 0.585 81 E N 1.902 122.100 120.200 -0.004 0.000 2.313 81 E HA 0.264 4.614 4.350 0.000 0.000 0.272 81 E C -0.268 176.328 176.600 -0.005 0.000 1.038 81 E CA -0.131 56.267 56.400 -0.003 0.000 0.863 81 E CB 0.670 30.368 29.700 -0.003 0.000 1.060 81 E HN 0.105 nan 8.360 nan 0.000 0.402 82 E N 1.055 121.253 120.200 -0.003 0.000 2.338 82 E HA 0.211 4.561 4.350 0.000 0.000 0.272 82 E C -0.473 176.120 176.600 -0.012 0.000 1.029 82 E CA -0.342 56.055 56.400 -0.006 0.000 0.872 82 E CB 1.142 30.843 29.700 0.001 0.000 1.015 82 E HN 0.321 nan 8.360 nan 0.000 0.417 83 V N 0.531 120.432 119.914 -0.022 0.000 2.604 83 V HA 0.497 4.617 4.120 0.000 0.000 0.305 83 V C -0.530 175.534 176.094 -0.050 0.000 1.043 83 V CA -1.123 61.156 62.300 -0.035 0.000 0.888 83 V CB 1.468 33.269 31.823 -0.037 0.000 0.995 83 V HN 0.354 nan 8.190 nan 0.000 0.429 84 L N 5.420 126.597 121.223 -0.076 0.000 2.334 84 L HA 0.618 4.958 4.340 0.000 0.000 0.277 84 L C -0.036 176.753 176.870 -0.136 0.000 1.075 84 L CA 0.032 54.803 54.840 -0.115 0.000 0.804 84 L CB 1.257 43.206 42.059 -0.183 0.000 1.174 84 L HN 0.612 nan 8.230 nan 0.000 0.438 85 I N 4.965 125.461 120.570 -0.125 0.000 2.466 85 I HA 0.533 4.703 4.170 0.000 0.000 0.289 85 I C -0.153 175.890 176.117 -0.124 0.000 1.026 85 I CA -0.474 60.756 61.300 -0.116 0.000 1.078 85 I CB 1.568 39.516 38.000 -0.086 0.000 1.249 85 I HN 0.589 nan 8.210 nan 0.000 0.429 86 M N 3.476 122.998 119.600 -0.129 0.000 3.079 86 M HA 0.630 5.110 4.480 0.000 0.000 0.277 86 M C -0.862 175.396 176.300 -0.070 0.000 1.317 86 M CA -0.593 54.645 55.300 -0.103 0.000 0.793 86 M CB 1.759 34.273 32.600 -0.143 0.000 1.690 86 M HN 0.477 nan 8.290 nan 0.000 0.451 87 S N -0.925 114.753 115.700 -0.037 0.000 2.690 87 S HA 0.356 4.826 4.470 0.000 0.000 0.291 87 S C 0.604 175.202 174.600 -0.003 0.000 1.138 87 S CA -0.235 57.956 58.200 -0.015 0.000 1.013 87 S CB 2.066 65.269 63.200 0.005 0.000 1.053 87 S HN 0.847 nan 8.310 nan 0.000 0.539 88 E N 0.820 121.024 120.200 0.008 0.000 2.204 88 E HA -0.133 4.217 4.350 0.000 0.000 0.195 88 E C 1.471 178.090 176.600 0.031 0.000 0.990 88 E CA 1.210 57.621 56.400 0.017 0.000 0.821 88 E CB -0.320 29.391 29.700 0.019 0.000 0.750 88 E HN 0.745 nan 8.360 nan 0.000 0.477 89 S N 1.190 116.911 115.700 0.034 0.000 2.440 89 S HA -0.160 4.310 4.470 0.000 0.000 0.240 89 S C 1.109 175.742 174.600 0.057 0.000 1.014 89 S CA 1.314 59.540 58.200 0.043 0.000 0.980 89 S CB -0.113 63.114 63.200 0.045 0.000 0.775 89 S HN 0.381 nan 8.310 nan 0.000 0.499 90 D N 0.481 120.919 120.400 0.063 0.000 2.354 90 D HA 0.190 4.830 4.640 0.000 0.000 0.209 90 D C 0.324 176.706 176.300 0.137 0.000 1.015 90 D CA 0.365 54.425 54.000 0.101 0.000 0.867 90 D CB 0.285 41.142 40.800 0.095 0.000 0.933 90 D HN 0.389 nan 8.370 nan 0.000 0.520 91 I N 1.573 122.203 120.570 0.100 0.000 2.336 91 I HA 0.134 4.304 4.170 0.000 0.000 0.292 91 I C 1.270 177.441 176.117 0.091 0.000 0.991 91 I CA -0.381 60.989 61.300 0.118 0.000 1.227 91 I CB 2.058 40.099 38.000 0.068 0.000 1.366 91 I HN -0.266 nan 8.210 nan 0.000 0.466 92 L N 5.621 126.903 121.223 0.098 0.000 2.362 92 L HA 0.498 4.838 4.340 0.000 0.000 0.204 92 L C 0.726 177.625 176.870 0.048 0.000 1.060 92 L CA 0.241 55.118 54.840 0.062 0.000 0.827 92 L CB 0.062 42.151 42.059 0.050 0.000 1.027 92 L HN 0.740 nan 8.230 nan 0.000 0.474 93 A N -0.766 122.087 122.820 0.054 0.000 2.597 93 A HA 0.596 4.916 4.320 0.000 0.000 0.292 93 A C -0.688 176.923 177.584 0.046 0.000 1.057 93 A CA -0.683 51.379 52.037 0.041 0.000 0.674 93 A CB 0.803 19.820 19.000 0.029 0.000 1.278 93 A HN 0.024 nan 8.150 nan 0.000 0.416 94 I N -0.411 120.179 120.570 0.035 0.000 5.119 94 I HA 0.943 5.113 4.170 0.000 0.000 0.164 94 I C 0.628 176.760 176.117 0.024 0.000 1.062 94 I CA -0.242 61.077 61.300 0.032 0.000 1.870 94 I CB 0.112 38.128 38.000 0.026 0.000 1.333 94 I HN 1.237 nan 8.210 nan 0.000 0.466 95 V N 0.000 119.926 119.914 0.019 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