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 3d82_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXQTKVINFN DKFSLFNQHW SPRVIAEXND YQFKLVKVEG EFVWHEHADT DATA SEQUENCE DEVFIVXEGT LQIAFRDQNI TLQAGEXYVI PKGVEHKPXA KEECKIXIIE DATA SEQUENCE PR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.887 174.900 -0.021 0.000 0.946 0 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 T N -0.864 113.669 114.554 -0.035 0.000 2.849 3 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 3 T C 1.326 176.000 174.700 -0.043 0.000 1.066 3 T CA 1.536 63.615 62.100 -0.035 0.000 1.130 3 T CB -0.095 68.757 68.868 -0.026 0.000 0.864 3 T HN 0.168 nan 8.240 nan 0.000 0.481 4 K N 0.697 121.068 120.400 -0.048 0.000 2.487 4 K HA 0.304 4.624 4.320 -0.000 0.000 0.192 4 K C 0.129 176.680 176.600 -0.082 0.000 1.027 4 K CA -0.138 56.114 56.287 -0.059 0.000 1.054 4 K CB 0.111 32.580 32.500 -0.052 0.000 0.824 4 K HN 0.274 nan 8.250 nan 0.000 0.510 5 V N 2.209 122.072 119.914 -0.086 0.000 2.521 5 V HA 0.050 4.170 4.120 -0.000 0.000 0.286 5 V C 0.125 176.133 176.094 -0.143 0.000 1.034 5 V CA -0.078 62.152 62.300 -0.116 0.000 1.045 5 V CB 0.380 32.142 31.823 -0.103 0.000 0.974 5 V HN 0.093 nan 8.190 nan 0.000 0.480 6 I N 5.489 125.934 120.570 -0.208 0.000 2.339 6 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 6 I C 0.294 176.172 176.117 -0.398 0.000 0.994 6 I CA 0.101 61.249 61.300 -0.252 0.000 1.191 6 I CB 1.134 38.980 38.000 -0.256 0.000 1.343 6 I HN 0.530 nan 8.210 nan 0.000 0.458 7 N N 5.853 124.378 118.700 -0.292 0.000 2.444 7 N HA 0.199 4.938 4.740 -0.000 0.000 0.262 7 N C 0.575 175.973 175.510 -0.188 0.000 0.974 7 N CA -0.257 52.620 53.050 -0.287 0.000 0.933 7 N CB 0.858 39.267 38.487 -0.129 0.000 1.137 7 N HN 0.322 nan 8.380 nan 0.000 0.498 8 F N 2.530 122.492 119.950 0.019 0.000 2.126 8 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 8 F C 2.162 178.052 175.800 0.150 0.000 1.096 8 F CA 0.790 58.812 58.000 0.037 0.000 1.255 8 F CB -0.573 38.513 39.000 0.142 0.000 0.997 8 F HN 0.488 nan 8.300 nan 0.000 0.479 9 N N 0.414 119.318 118.700 0.339 0.000 2.104 9 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 9 N C 1.683 177.296 175.510 0.171 0.000 1.024 9 N CA 1.684 54.894 53.050 0.267 0.000 0.853 9 N CB -0.764 37.811 38.487 0.147 0.000 1.008 9 N HN 0.348 nan 8.380 nan 0.000 0.424 10 D N 0.695 121.149 120.400 0.091 0.000 2.104 10 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 10 D C 1.607 177.942 176.300 0.058 0.000 0.994 10 D CA 1.343 55.372 54.000 0.048 0.000 0.830 10 D CB 0.184 40.989 40.800 0.008 0.000 0.959 10 D HN -0.004 nan 8.370 nan 0.000 0.452 11 K N -0.346 120.082 120.400 0.048 0.000 2.057 11 K HA -0.094 4.225 4.320 -0.000 0.000 0.206 11 K C 2.200 178.838 176.600 0.063 0.000 1.050 11 K CA 0.627 56.939 56.287 0.042 0.000 0.935 11 K CB -0.807 31.684 32.500 -0.016 0.000 0.715 11 K HN 0.291 nan 8.250 nan 0.000 0.439 12 F N 2.119 122.100 119.950 0.051 0.000 2.216 12 F HA -0.175 4.351 4.527 -0.000 0.000 0.300 12 F C 2.578 178.161 175.800 -0.362 0.000 1.085 12 F CA 1.531 59.396 58.000 -0.225 0.000 1.326 12 F CB -0.785 38.123 39.000 -0.153 0.000 1.027 12 F HN 0.070 nan 8.300 nan 0.000 0.497 13 S N -0.262 115.455 115.700 0.029 0.000 2.481 13 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 13 S C 1.828 176.420 174.600 -0.012 0.000 0.996 13 S CA 0.619 58.807 58.200 -0.019 0.000 0.942 13 S CB -0.872 62.338 63.200 0.017 0.000 0.768 13 S HN 0.435 nan 8.310 nan 0.000 0.520 14 L N 0.506 121.760 121.223 0.051 0.000 2.465 14 L HA 0.252 4.592 4.340 -0.000 0.000 0.224 14 L C 0.390 177.406 176.870 0.244 0.000 1.145 14 L CA 0.302 55.230 54.840 0.147 0.000 0.834 14 L CB -0.383 41.798 42.059 0.203 0.000 0.944 14 L HN 0.580 nan 8.230 nan 0.000 0.451 15 F N -4.289 115.704 119.950 0.072 0.000 2.619 15 F HA 0.483 5.010 4.527 -0.000 0.000 0.308 15 F C 0.147 176.003 175.800 0.093 0.000 1.097 15 F CA -1.107 56.936 58.000 0.071 0.000 0.953 15 F CB 0.672 39.712 39.000 0.067 0.000 1.287 15 F HN -0.326 nan 8.300 nan 0.000 0.446 16 N N 0.195 118.999 118.700 0.173 0.000 2.210 16 N HA 0.036 4.776 4.740 -0.000 0.000 0.203 16 N C -0.199 175.436 175.510 0.208 0.000 1.175 16 N CA 0.026 53.133 53.050 0.096 0.000 0.894 16 N CB 0.216 38.717 38.487 0.023 0.000 1.041 16 N HN 0.729 nan 8.380 nan 0.000 0.506 17 Q N 1.476 121.467 119.800 0.318 0.000 2.300 17 Q HA 0.045 4.385 4.340 -0.000 0.000 0.280 17 Q C -0.519 175.715 176.000 0.391 0.000 1.033 17 Q CA 0.637 56.593 55.803 0.255 0.000 0.903 17 Q CB 0.084 28.943 28.738 0.203 0.000 1.195 17 Q HN 0.322 nan 8.270 nan 0.000 0.386 18 H N 2.582 121.738 119.070 0.143 0.000 2.505 18 H HA 0.072 4.628 4.556 -0.000 0.000 0.355 18 H C -0.350 175.071 175.328 0.155 0.000 1.179 18 H CA -0.417 55.650 56.048 0.031 0.000 1.343 18 H CB 0.526 30.245 29.762 -0.073 0.000 1.501 18 H HN 0.884 nan 8.280 nan 0.000 0.569 19 W N 0.385 121.795 121.300 0.184 0.000 4.973 19 W HA -0.225 4.435 4.660 -0.000 0.000 0.350 19 W C -0.408 176.147 176.519 0.060 0.000 1.280 19 W CA 0.137 57.534 57.345 0.087 0.000 0.854 19 W CB -1.803 27.750 29.460 0.155 0.000 2.367 19 W HN 0.211 nan 8.180 nan 0.000 1.511 20 S N -0.238 115.571 115.700 0.182 0.000 2.395 20 S HA 0.347 4.817 4.470 -0.000 0.000 0.207 20 S C -2.044 172.505 174.600 -0.084 0.000 1.454 20 S CA -1.017 57.221 58.200 0.063 0.000 1.211 20 S CB 1.259 64.491 63.200 0.054 0.000 1.093 20 S HN -0.220 nan 8.310 nan 0.000 0.472 21 P HA 0.211 nan 4.420 nan 0.000 0.268 21 P C -0.506 176.671 177.300 -0.204 0.000 1.204 21 P CA -0.311 62.716 63.100 -0.121 0.000 0.768 21 P CB 0.482 32.139 31.700 -0.070 0.000 0.842 22 R N 2.494 122.820 120.500 -0.291 0.000 2.343 22 R HA 0.328 4.668 4.340 -0.000 0.000 0.320 22 R C -0.794 175.424 176.300 -0.138 0.000 0.956 22 R CA -1.016 54.912 56.100 -0.287 0.000 0.836 22 R CB 0.934 30.935 30.300 -0.498 0.000 1.151 22 R HN 0.246 nan 8.270 nan 0.000 0.450 23 V N 5.982 125.847 119.914 -0.082 0.000 2.450 23 V HA 0.006 4.126 4.120 -0.000 0.000 0.281 23 V C 1.868 177.962 176.094 -0.001 0.000 1.019 23 V CA 0.344 62.632 62.300 -0.019 0.000 1.062 23 V CB 0.088 31.907 31.823 -0.007 0.000 0.979 23 V HN 0.717 nan 8.190 nan 0.000 0.477 24 I N 2.401 122.994 120.570 0.039 0.000 3.854 24 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 24 I C 0.760 176.895 176.117 0.031 0.000 1.273 24 I CA 0.388 61.707 61.300 0.032 0.000 1.298 24 I CB 0.331 38.357 38.000 0.042 0.000 1.071 24 I HN 0.546 nan 8.210 nan 0.000 0.428 25 A N 0.573 123.444 122.820 0.086 0.000 2.601 25 A HA 0.757 5.077 4.320 -0.000 0.000 0.291 25 A C -1.142 176.552 177.584 0.182 0.000 1.075 25 A CA -0.613 51.455 52.037 0.051 0.000 0.671 25 A CB 1.486 20.404 19.000 -0.136 0.000 1.277 25 A HN 0.255 nan 8.150 nan 0.000 0.417 29 D N 0.050 120.568 120.400 0.197 0.000 2.370 29 D HA 0.136 4.776 4.640 -0.000 0.000 0.230 29 D C -0.421 175.894 176.300 0.026 0.000 1.143 29 D CA 0.246 54.304 54.000 0.097 0.000 0.834 29 D CB -0.453 40.366 40.800 0.032 0.000 0.944 29 D HN 0.255 nan 8.370 nan 0.000 0.504 30 Y N 0.461 120.767 120.300 0.010 0.000 2.528 30 Y HA 0.482 5.032 4.550 -0.000 0.000 0.335 30 Y C 0.535 176.440 175.900 0.008 0.000 1.093 30 Y CA -0.788 57.294 58.100 -0.030 0.000 1.134 30 Y CB 1.582 39.998 38.460 -0.073 0.000 1.253 30 Y HN -0.198 nan 8.280 nan 0.000 0.478 31 Q N 1.410 121.252 119.800 0.069 0.000 2.375 31 Q HA 0.481 4.821 4.340 -0.000 0.000 0.271 31 Q C -1.806 174.182 176.000 -0.021 0.000 1.074 31 Q CA -0.859 54.995 55.803 0.087 0.000 0.808 31 Q CB 2.352 31.099 28.738 0.015 0.000 1.327 31 Q HN 0.471 nan 8.270 nan 0.000 0.441 32 F N 1.509 121.471 119.950 0.019 0.000 2.415 32 F HA 0.449 4.976 4.527 -0.000 0.000 0.348 32 F C -0.057 175.726 175.800 -0.029 0.000 1.119 32 F CA -0.549 57.454 58.000 0.004 0.000 1.069 32 F CB 1.254 40.278 39.000 0.040 0.000 1.124 32 F HN 0.170 nan 8.300 nan 0.000 0.472 33 K N 4.127 124.557 120.400 0.050 0.000 2.397 33 K HA 0.616 4.935 4.320 -0.000 0.000 0.253 33 K C -1.212 175.368 176.600 -0.033 0.000 0.932 33 K CA -0.568 55.709 56.287 -0.017 0.000 0.795 33 K CB 2.342 34.800 32.500 -0.070 0.000 1.159 33 K HN 0.493 nan 8.250 nan 0.000 0.424 34 L N 3.117 124.307 121.223 -0.055 0.000 2.325 34 L HA 0.640 4.980 4.340 -0.000 0.000 0.279 34 L C -0.602 176.340 176.870 0.120 0.000 1.054 34 L CA -1.140 53.681 54.840 -0.032 0.000 0.804 34 L CB 1.415 43.283 42.059 -0.318 0.000 1.200 34 L HN 0.312 nan 8.230 nan 0.000 0.436 35 V N 1.868 121.960 119.914 0.296 0.000 2.888 35 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 35 V C -0.616 175.652 176.094 0.290 0.000 1.114 35 V CA -1.065 61.382 62.300 0.245 0.000 0.940 35 V CB 2.215 34.057 31.823 0.032 0.000 1.021 35 V HN 0.626 nan 8.190 nan 0.000 0.426 36 K N 2.375 122.900 120.400 0.208 0.000 2.235 36 K HA 0.786 5.106 4.320 -0.000 0.000 0.266 36 K C -0.849 175.367 176.600 -0.640 0.000 0.980 36 K CA -0.588 55.615 56.287 -0.139 0.000 0.849 36 K CB 2.096 34.605 32.500 0.015 0.000 1.098 36 K HN 0.717 nan 8.250 nan 0.000 0.445 37 V N -0.541 118.845 119.914 -0.881 0.000 2.823 37 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 37 V C -0.908 174.617 176.094 -0.949 0.000 1.072 37 V CA -0.724 60.761 62.300 -1.359 0.000 0.937 37 V CB 1.897 32.880 31.823 -1.400 0.000 1.013 37 V HN 0.907 nan 8.190 nan 0.000 0.430 38 E N 1.735 121.529 120.200 -0.678 0.000 2.354 38 E HA 0.587 4.937 4.350 -0.000 0.000 0.283 38 E C -0.051 176.717 176.600 0.280 0.000 0.938 38 E CA 0.240 56.575 56.400 -0.109 0.000 0.777 38 E CB 1.906 31.615 29.700 0.016 0.000 1.222 38 E HN 2.053 nan 8.360 nan 0.000 0.423 39 G N 2.786 111.730 108.800 0.239 0.000 2.584 39 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.229 39 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.229 39 G C -0.760 174.352 174.900 0.353 0.000 1.320 39 G CA -0.108 45.155 45.100 0.272 0.000 0.891 39 G HN 0.568 nan 8.290 nan 0.000 0.573 40 E N -0.682 119.648 120.200 0.217 0.000 2.202 40 E HA 0.625 4.975 4.350 -0.000 0.000 0.272 40 E C -0.121 176.401 176.600 -0.130 0.000 0.951 40 E CA -0.713 55.735 56.400 0.080 0.000 0.813 40 E CB 1.945 31.621 29.700 -0.039 0.000 1.151 40 E HN 0.351 nan 8.360 nan 0.000 0.398 41 F N 1.728 121.411 119.950 -0.447 0.000 2.364 41 F HA 0.393 4.919 4.527 -0.000 0.000 0.242 41 F C -0.142 175.376 175.800 -0.471 0.000 0.885 41 F CA -0.567 56.992 58.000 -0.735 0.000 1.095 41 F CB 0.356 38.990 39.000 -0.609 0.000 2.077 41 F HN 0.242 nan 8.300 nan 0.000 0.628 42 V N -2.186 117.243 119.914 -0.808 0.000 3.001 42 V HA 0.407 4.527 4.120 -0.000 0.000 0.314 42 V C -1.579 174.336 176.094 -0.298 0.000 1.099 42 V CA -1.399 60.560 62.300 -0.569 0.000 0.989 42 V CB 1.224 32.663 31.823 -0.638 0.000 1.040 42 V HN 0.658 nan 8.190 nan 0.000 0.434 43 W N 3.827 125.058 121.300 -0.116 0.000 2.368 43 W HA 0.626 5.286 4.660 -0.000 0.000 0.316 43 W C 0.551 177.044 176.519 -0.043 0.000 1.375 43 W CA 0.711 58.010 57.345 -0.077 0.000 1.261 43 W CB 0.187 29.593 29.460 -0.090 0.000 1.298 43 W HN 1.031 nan 8.180 nan 0.000 0.539 44 H N 0.879 119.914 119.070 -0.058 0.000 2.948 44 H HA 0.619 5.175 4.556 -0.000 0.000 0.315 44 H C -1.249 173.941 175.328 -0.230 0.000 1.360 44 H CA -1.314 54.646 56.048 -0.147 0.000 1.125 44 H CB 1.422 31.069 29.762 -0.192 0.000 1.844 44 H HN 0.413 nan 8.280 nan 0.000 0.529 45 E N -0.086 119.947 120.200 -0.278 0.000 2.446 45 E HA 0.384 4.734 4.350 -0.000 0.000 0.276 45 E C -1.493 174.933 176.600 -0.289 0.000 0.969 45 E CA -0.940 55.329 56.400 -0.218 0.000 0.800 45 E CB 1.937 31.643 29.700 0.011 0.000 1.341 45 E HN 0.615 nan 8.360 nan 0.000 0.460 46 H N 0.888 120.092 119.070 0.224 0.000 2.792 46 H HA 0.472 5.028 4.556 -0.000 0.000 0.298 46 H C 0.054 175.459 175.328 0.128 0.000 1.042 46 H CA -0.246 55.910 56.048 0.180 0.000 1.300 46 H CB 1.644 31.523 29.762 0.194 0.000 1.431 46 H HN 0.759 nan 8.280 nan 0.000 0.496 47 A N 2.264 125.180 122.820 0.160 0.000 1.972 47 A HA -0.141 4.178 4.320 -0.000 0.000 0.219 47 A C 1.200 178.846 177.584 0.104 0.000 1.169 47 A CA 1.427 53.531 52.037 0.112 0.000 0.635 47 A CB 0.126 19.171 19.000 0.076 0.000 0.810 47 A HN 0.487 nan 8.150 nan 0.000 0.446 48 D N -1.821 118.644 120.400 0.108 0.000 2.433 48 D HA 0.175 4.815 4.640 -0.000 0.000 0.211 48 D C 0.050 176.392 176.300 0.069 0.000 1.114 48 D CA 0.576 54.621 54.000 0.075 0.000 0.837 48 D CB 0.706 41.537 40.800 0.053 0.000 0.984 48 D HN 0.286 nan 8.370 nan 0.000 0.505 49 T N 0.045 114.657 114.554 0.097 0.000 2.932 49 T HA 0.192 4.542 4.350 -0.000 0.000 0.318 49 T C -1.470 173.287 174.700 0.094 0.000 1.265 49 T CA -0.737 61.404 62.100 0.069 0.000 1.036 49 T CB 1.741 70.609 68.868 -0.001 0.000 1.209 49 T HN -0.318 nan 8.240 nan 0.000 0.484 50 D N 2.300 122.745 120.400 0.075 0.000 2.368 50 D HA 0.313 4.953 4.640 -0.000 0.000 0.240 50 D C 0.075 176.399 176.300 0.041 0.000 1.169 50 D CA 0.182 54.224 54.000 0.070 0.000 0.906 50 D CB 0.802 41.629 40.800 0.045 0.000 1.187 50 D HN 0.611 nan 8.370 nan 0.000 0.435 51 E N 0.207 120.435 120.200 0.047 0.000 2.263 51 E HA 0.397 4.746 4.350 -0.000 0.000 0.268 51 E C -1.645 174.975 176.600 0.034 0.000 0.884 51 E CA -0.700 55.690 56.400 -0.017 0.000 0.766 51 E CB 1.616 31.309 29.700 -0.013 0.000 1.196 51 E HN 0.046 nan 8.360 nan 0.000 0.416 52 V N 4.889 124.762 119.914 -0.069 0.000 2.427 52 V HA 0.435 4.555 4.120 -0.000 0.000 0.286 52 V C -0.706 175.318 176.094 -0.116 0.000 1.034 52 V CA -0.380 61.912 62.300 -0.013 0.000 0.893 52 V CB 0.832 32.619 31.823 -0.060 0.000 0.982 52 V HN 0.547 nan 8.190 nan 0.000 0.452 53 F N 4.868 124.847 119.950 0.049 0.000 2.467 53 F HA 0.651 5.178 4.527 -0.000 0.000 0.336 53 F C 0.085 175.911 175.800 0.043 0.000 1.123 53 F CA -0.543 57.486 58.000 0.049 0.000 0.964 53 F CB 1.587 40.635 39.000 0.079 0.000 1.136 53 F HN 0.216 nan 8.300 nan 0.000 0.447 54 I N 4.277 124.940 120.570 0.155 0.000 2.447 54 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 54 I C -0.476 175.689 176.117 0.079 0.000 1.023 54 I CA -0.844 60.512 61.300 0.092 0.000 1.083 54 I CB 1.638 39.650 38.000 0.018 0.000 1.245 54 I HN 0.249 nan 8.210 nan 0.000 0.434 58 G N 1.453 110.184 108.800 -0.115 0.000 2.587 58 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.212 58 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.212 58 G C -0.811 174.043 174.900 -0.077 0.000 1.327 58 G CA -0.287 44.753 45.100 -0.101 0.000 0.898 58 G HN 0.583 nan 8.290 nan 0.000 0.551 59 T N 0.444 114.954 114.554 -0.073 0.000 2.841 59 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 59 T C -0.620 174.041 174.700 -0.066 0.000 0.991 59 T CA -0.245 61.820 62.100 -0.057 0.000 0.966 59 T CB 1.728 70.569 68.868 -0.044 0.000 0.962 59 T HN 1.038 nan 8.240 nan 0.000 0.438 60 L N 3.361 124.546 121.223 -0.064 0.000 2.346 60 L HA 0.568 4.908 4.340 -0.000 0.000 0.276 60 L C -0.676 176.139 176.870 -0.090 0.000 1.006 60 L CA -0.253 54.540 54.840 -0.079 0.000 0.817 60 L CB 1.742 43.755 42.059 -0.076 0.000 1.272 60 L HN 0.606 nan 8.230 nan 0.000 0.421 61 Q N 4.986 124.726 119.800 -0.101 0.000 2.309 61 Q HA 0.643 4.983 4.340 -0.000 0.000 0.264 61 Q C -1.314 174.567 176.000 -0.198 0.000 1.008 61 Q CA -0.521 55.211 55.803 -0.120 0.000 0.853 61 Q CB 2.747 31.434 28.738 -0.084 0.000 1.314 61 Q HN 0.565 nan 8.270 nan 0.000 0.448 62 I N 1.572 121.985 120.570 -0.262 0.000 2.439 62 I HA 0.483 4.652 4.170 -0.000 0.000 0.285 62 I C -0.506 175.322 176.117 -0.482 0.000 1.021 62 I CA -0.877 60.157 61.300 -0.445 0.000 1.091 62 I CB 1.744 39.386 38.000 -0.597 0.000 1.242 62 I HN 0.579 nan 8.210 nan 0.000 0.439 63 A N 6.669 129.186 122.820 -0.506 0.000 2.331 63 A HA 0.781 5.101 4.320 -0.000 0.000 0.283 63 A C -0.924 176.394 177.584 -0.442 0.000 1.142 63 A CA 0.057 51.896 52.037 -0.329 0.000 0.812 63 A CB 0.239 19.059 19.000 -0.300 0.000 1.074 63 A HN 0.565 nan 8.150 nan 0.000 0.497 64 F N 0.527 120.633 119.950 0.260 0.000 2.594 64 F HA 0.503 5.030 4.527 -0.000 0.000 0.335 64 F C 1.508 177.525 175.800 0.360 0.000 1.058 64 F CA -0.930 57.283 58.000 0.355 0.000 0.981 64 F CB 1.196 40.293 39.000 0.162 0.000 1.289 64 F HN 0.501 nan 8.300 nan 0.000 0.490 65 R N 0.751 121.456 120.500 0.341 0.000 2.193 65 R HA -0.089 4.251 4.340 -0.000 0.000 0.229 65 R C 0.802 177.136 176.300 0.057 0.000 1.110 65 R CA 1.363 57.465 56.100 0.003 0.000 0.988 65 R CB -0.617 29.612 30.300 -0.118 0.000 0.871 65 R HN 0.731 nan 8.270 nan 0.000 0.458 66 D N -1.003 119.478 120.400 0.136 0.000 2.454 66 D HA -0.024 4.616 4.640 -0.000 0.000 0.214 66 D C 0.633 176.999 176.300 0.110 0.000 1.088 66 D CA 0.064 54.117 54.000 0.089 0.000 0.855 66 D CB 0.380 41.214 40.800 0.057 0.000 1.025 66 D HN 0.324 nan 8.370 nan 0.000 0.502 67 Q N -1.142 118.768 119.800 0.183 0.000 2.804 67 Q HA 0.471 4.811 4.340 -0.000 0.000 0.302 67 Q C -1.893 174.259 176.000 0.253 0.000 0.885 67 Q CA -0.977 54.924 55.803 0.164 0.000 0.759 67 Q CB 0.627 29.425 28.738 0.099 0.000 1.465 67 Q HN -0.185 nan 8.270 nan 0.000 0.432 68 N N 0.115 118.919 118.700 0.174 0.000 2.265 68 N HA 0.725 5.465 4.740 -0.000 0.000 0.300 68 N C -1.119 174.450 175.510 0.098 0.000 1.148 68 N CA -0.617 52.523 53.050 0.149 0.000 0.772 68 N CB 2.182 40.707 38.487 0.065 0.000 1.434 68 N HN 0.670 nan 8.380 nan 0.000 0.481 69 I N -2.657 117.949 120.570 0.059 0.000 2.846 69 I HA 0.745 4.915 4.170 -0.000 0.000 0.307 69 I C -0.891 175.187 176.117 -0.065 0.000 1.053 69 I CA -0.553 60.729 61.300 -0.029 0.000 1.050 69 I CB 2.462 40.378 38.000 -0.141 0.000 1.239 69 I HN 0.178 nan 8.210 nan 0.000 0.439 70 T N 5.200 119.721 114.554 -0.055 0.000 2.848 70 T HA 0.664 5.013 4.350 -0.000 0.000 0.285 70 T C -0.716 173.961 174.700 -0.038 0.000 0.995 70 T CA -0.352 61.718 62.100 -0.050 0.000 0.970 70 T CB 1.567 70.419 68.868 -0.028 0.000 0.976 70 T HN 0.338 nan 8.240 nan 0.000 0.441 71 L N 3.699 124.898 121.223 -0.040 0.000 2.341 71 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 71 L C 0.210 177.073 176.870 -0.012 0.000 1.005 71 L CA -0.567 54.267 54.840 -0.009 0.000 0.818 71 L CB 1.757 43.820 42.059 0.007 0.000 1.259 71 L HN 0.468 nan 8.230 nan 0.000 0.418 72 Q N 1.341 121.140 119.800 -0.001 0.000 2.194 72 Q HA 0.687 5.027 4.340 -0.000 0.000 0.245 72 Q C -0.239 175.757 176.000 -0.006 0.000 0.993 72 Q CA -0.917 54.880 55.803 -0.010 0.000 0.930 72 Q CB 1.428 30.162 28.738 -0.006 0.000 1.238 72 Q HN 0.692 nan 8.270 nan 0.000 0.486 73 A N -0.256 122.553 122.820 -0.017 0.000 2.540 73 A HA 0.397 4.717 4.320 -0.000 0.000 0.239 73 A C 1.015 178.600 177.584 0.002 0.000 1.061 73 A CA 0.994 53.021 52.037 -0.017 0.000 0.758 73 A CB -0.743 18.240 19.000 -0.028 0.000 0.991 73 A HN 0.992 nan 8.150 nan 0.000 0.502 74 G N 1.553 110.358 108.800 0.009 0.000 2.147 74 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 74 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 74 G C -0.125 174.793 174.900 0.030 0.000 1.005 74 G CA 0.663 45.776 45.100 0.021 0.000 0.713 74 G HN 0.950 nan 8.290 nan 0.000 0.515 78 V N 6.816 126.513 119.914 -0.362 0.000 2.350 78 V HA 0.367 4.486 4.120 -0.000 0.000 0.276 78 V C -0.154 175.873 176.094 -0.112 0.000 1.028 78 V CA -0.730 61.477 62.300 -0.155 0.000 0.860 78 V CB 1.103 32.812 31.823 -0.189 0.000 0.990 78 V HN 0.462 nan 8.190 nan 0.000 0.453 79 I N 7.570 128.249 120.570 0.182 0.000 2.363 79 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 79 I C -2.169 174.020 176.117 0.120 0.000 1.075 79 I CA -2.308 59.130 61.300 0.231 0.000 1.333 79 I CB 0.869 38.929 38.000 0.100 0.000 1.415 79 I HN 0.364 nan 8.210 nan 0.000 0.502 80 P HA 0.074 nan 4.420 nan 0.000 0.269 80 P C -0.444 176.925 177.300 0.116 0.000 1.209 80 P CA -0.508 62.631 63.100 0.066 0.000 0.776 80 P CB 0.410 32.130 31.700 0.033 0.000 0.876 81 K N 1.307 121.770 120.400 0.106 0.000 2.527 81 K HA 0.237 4.557 4.320 -0.000 0.000 0.278 81 K C 0.992 177.669 176.600 0.129 0.000 0.981 81 K CA 0.237 56.604 56.287 0.133 0.000 1.009 81 K CB -0.881 31.683 32.500 0.105 0.000 0.895 81 K HN 0.732 nan 8.250 nan 0.000 0.493 82 G N 0.926 109.817 108.800 0.150 0.000 2.184 82 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.264 82 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.264 82 G C -0.061 174.925 174.900 0.144 0.000 0.975 82 G CA 0.128 45.302 45.100 0.124 0.000 0.642 82 G HN 0.518 nan 8.290 nan 0.000 0.536 83 V N 1.624 121.659 119.914 0.202 0.000 2.385 83 V HA 0.324 4.444 4.120 -0.000 0.000 0.269 83 V C 0.802 177.129 176.094 0.387 0.000 1.043 83 V CA -0.608 61.849 62.300 0.262 0.000 0.906 83 V CB 1.452 33.434 31.823 0.265 0.000 0.995 83 V HN 0.395 nan 8.190 nan 0.000 0.467 84 E N 5.528 125.912 120.200 0.306 0.000 2.414 84 E HA 0.210 4.560 4.350 -0.000 0.000 0.263 84 E C -0.411 176.452 176.600 0.438 0.000 1.000 84 E CA 0.163 56.729 56.400 0.277 0.000 0.914 84 E CB 0.425 30.246 29.700 0.202 0.000 0.948 84 E HN 0.866 nan 8.360 nan 0.000 0.444 85 H N 0.859 119.971 119.070 0.070 0.000 3.042 85 H HA 0.457 5.013 4.556 -0.000 0.000 0.346 85 H C -1.352 173.755 175.328 -0.368 0.000 1.294 85 H CA -1.228 54.681 56.048 -0.232 0.000 1.141 85 H CB 1.296 30.809 29.762 -0.416 0.000 1.872 85 H HN 0.378 nan 8.280 nan 0.000 0.541 86 K N 2.257 122.264 120.400 -0.655 0.000 2.705 86 K HA 0.352 4.672 4.320 -0.000 0.000 0.238 86 K C -3.054 173.321 176.600 -0.375 0.000 0.996 86 K CA -1.538 54.360 56.287 -0.649 0.000 1.007 86 K CB 1.752 33.371 32.500 -1.468 0.000 1.206 86 K HN 0.266 nan 8.250 nan 0.000 0.488 90 K N 0.510 120.905 120.400 -0.007 0.000 2.097 90 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 90 K C 0.489 177.089 176.600 0.001 0.000 1.050 90 K CA 1.198 57.487 56.287 0.004 0.000 0.938 90 K CB 0.139 32.637 32.500 -0.003 0.000 0.718 90 K HN 0.728 nan 8.250 nan 0.000 0.442 91 E N 0.506 120.691 120.200 -0.024 0.000 2.355 91 E HA 0.106 4.456 4.350 -0.000 0.000 0.261 91 E C -1.042 175.514 176.600 -0.073 0.000 0.943 91 E CA -0.603 55.778 56.400 -0.030 0.000 0.806 91 E CB 1.339 31.018 29.700 -0.035 0.000 1.286 91 E HN 0.081 nan 8.360 nan 0.000 0.424 92 E N 0.434 120.588 120.200 -0.077 0.000 2.529 92 E HA -0.004 4.346 4.350 -0.000 0.000 0.259 92 E C -1.103 175.373 176.600 -0.206 0.000 0.966 92 E CA 0.211 56.512 56.400 -0.165 0.000 0.937 92 E CB 0.481 30.123 29.700 -0.096 0.000 0.923 92 E HN 0.328 nan 8.360 nan 0.000 0.468 93 C N 5.091 124.216 119.300 -0.291 0.000 2.547 93 C HA 0.456 4.916 4.460 -0.000 0.000 0.313 93 C C -1.024 173.782 174.990 -0.306 0.000 1.191 93 C CA -0.761 58.103 59.018 -0.256 0.000 1.474 93 C CB 0.654 28.270 27.740 -0.206 0.000 2.081 93 C HN 0.778 nan 8.230 nan 0.000 0.476 94 K N 6.139 126.337 120.400 -0.337 0.000 2.263 94 K HA 0.657 4.977 4.320 -0.000 0.000 0.272 94 K C -0.222 176.262 176.600 -0.194 0.000 1.033 94 K CA -0.099 55.901 56.287 -0.479 0.000 0.884 94 K CB 1.074 32.906 32.500 -1.114 0.000 1.107 94 K HN 0.778 nan 8.250 nan 0.000 0.460 98 I N 5.465 125.838 120.570 -0.328 0.000 2.466 98 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 98 I C -0.675 175.306 176.117 -0.228 0.000 1.026 98 I CA -0.237 60.829 61.300 -0.389 0.000 1.078 98 I CB 1.956 39.616 38.000 -0.566 0.000 1.249 98 I HN 0.639 nan 8.210 nan 0.000 0.429 99 E N 5.769 125.875 120.200 -0.158 0.000 2.409 99 E HA 0.477 4.826 4.350 -0.000 0.000 0.280 99 E C -3.112 173.295 176.600 -0.322 0.000 1.079 99 E CA -2.058 54.260 56.400 -0.136 0.000 0.840 99 E CB 1.597 31.159 29.700 -0.229 0.000 1.309 99 E HN 0.073 nan 8.360 nan 0.000 0.447 100 P HA 0.034 nan 4.420 nan 0.000 0.268 100 P C -0.424 176.644 177.300 -0.387 0.000 1.208 100 P CA -0.206 62.374 63.100 -0.866 0.000 0.777 100 P CB 0.502 31.776 31.700 -0.709 0.000 0.875 101 R N 0.000 120.329 120.500 -0.286 0.000 2.786 101 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 101 R CA 0.000 56.014 56.100 -0.144 0.000 0.921 101 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535