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 1vox_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.264 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.342 55.300 0.071 0.000 0.988 1 M CB 0.000 32.635 32.600 0.057 0.000 1.302 2 R N -0.135 120.203 120.500 -0.270 0.000 2.831 2 R HA 0.634 4.974 4.340 0.000 0.000 0.266 2 R C -0.952 174.795 176.300 -0.923 0.000 1.051 2 R CA -1.135 54.721 56.100 -0.406 0.000 0.943 2 R CB 1.566 31.762 30.300 -0.172 0.000 1.228 2 R HN 0.622 nan 8.270 nan 0.000 0.467 3 R N 1.294 121.486 120.500 -0.514 0.000 2.489 3 R HA 0.111 4.451 4.340 0.000 0.000 0.287 3 R C -0.928 175.128 176.300 -0.407 0.000 1.053 3 R CA 0.626 56.479 56.100 -0.412 0.000 1.036 3 R CB 0.291 30.501 30.300 -0.151 0.000 0.966 3 R HN 0.476 nan 8.270 nan 0.000 0.432 4 Y N 1.582 121.902 120.300 0.033 0.000 3.013 4 Y HA 0.475 5.025 4.550 0.000 0.000 0.310 4 Y C -0.579 175.355 175.900 0.058 0.000 1.450 4 Y CA -1.187 56.939 58.100 0.044 0.000 1.091 4 Y CB 1.058 39.539 38.460 0.034 0.000 1.373 4 Y HN 0.606 nan 8.280 nan 0.000 0.590 5 E N 0.568 120.938 120.200 0.284 0.000 2.683 5 E HA 0.540 4.890 4.350 0.000 0.000 0.339 5 E C -2.388 174.333 176.600 0.202 0.000 0.921 5 E CA -0.160 56.373 56.400 0.221 0.000 0.786 5 E CB 1.240 31.105 29.700 0.275 0.000 1.363 5 E HN 0.379 nan 8.360 nan 0.000 0.401 6 V N 3.601 123.601 119.914 0.143 0.000 2.914 6 V HA 0.646 4.766 4.120 0.000 0.000 0.314 6 V C -0.536 175.669 176.094 0.186 0.000 1.084 6 V CA -1.016 61.368 62.300 0.139 0.000 0.963 6 V CB 2.143 34.008 31.823 0.071 0.000 1.025 6 V HN 0.708 nan 8.190 nan 0.000 0.432 7 N N 2.667 121.504 118.700 0.230 0.000 2.371 7 N HA 0.625 5.365 4.740 0.000 0.000 0.291 7 N C -1.536 174.063 175.510 0.149 0.000 1.053 7 N CA -0.432 52.791 53.050 0.288 0.000 0.870 7 N CB 2.723 41.453 38.487 0.405 0.000 1.503 7 N HN 0.582 nan 8.380 nan 0.000 0.485 8 I N 0.920 121.550 120.570 0.101 0.000 2.569 8 I HA 0.576 4.746 4.170 0.000 0.000 0.296 8 I C -0.568 175.494 176.117 -0.091 0.000 1.028 8 I CA -1.152 60.166 61.300 0.030 0.000 1.082 8 I CB 2.248 40.291 38.000 0.072 0.000 1.264 8 I HN 0.206 nan 8.210 nan 0.000 0.429 9 V N 5.752 125.576 119.914 -0.149 0.000 3.049 9 V HA 0.591 4.711 4.120 0.000 0.000 0.309 9 V C -0.381 175.605 176.094 -0.179 0.000 1.148 9 V CA -0.465 61.644 62.300 -0.317 0.000 0.990 9 V CB 2.012 33.491 31.823 -0.572 0.000 1.039 9 V HN 0.715 nan 8.190 nan 0.000 0.430 10 L N 0.192 121.316 121.223 -0.166 0.000 3.155 10 L HA 0.621 4.961 4.340 0.000 0.000 0.227 10 L C -0.119 176.719 176.870 -0.052 0.000 1.287 10 L CA -0.492 54.301 54.840 -0.078 0.000 1.500 10 L CB 0.768 42.804 42.059 -0.039 0.000 1.649 10 L HN 0.521 nan 8.230 nan 0.000 0.487 11 N N 2.612 121.301 118.700 -0.019 0.000 2.415 11 N HA 0.254 4.994 4.740 0.000 0.000 0.246 11 N C -1.965 173.554 175.510 0.015 0.000 1.078 11 N CA -1.299 51.750 53.050 -0.002 0.000 0.942 11 N CB 1.293 39.779 38.487 -0.003 0.000 1.140 11 N HN 0.505 nan 8.380 nan 0.000 0.501 12 P HA -0.031 nan 4.420 nan 0.000 0.239 12 P C 1.033 178.343 177.300 0.015 0.000 1.188 12 P CA 0.277 63.415 63.100 0.063 0.000 0.794 12 P CB 0.167 31.958 31.700 0.152 0.000 0.937 13 N N 1.404 120.112 118.700 0.013 0.000 2.184 13 N HA -0.138 4.602 4.740 0.000 0.000 0.190 13 N C 0.531 176.032 175.510 -0.016 0.000 1.011 13 N CA 0.736 53.786 53.050 0.001 0.000 0.867 13 N CB -0.964 37.525 38.487 0.002 0.000 0.993 13 N HN 0.207 nan 8.380 nan 0.000 0.433 14 L N 1.524 122.734 121.223 -0.022 0.000 2.417 14 L HA 0.138 4.478 4.340 0.000 0.000 0.268 14 L C 0.276 177.111 176.870 -0.058 0.000 1.158 14 L CA -0.749 54.072 54.840 -0.032 0.000 0.819 14 L CB 0.329 42.373 42.059 -0.025 0.000 1.112 14 L HN -0.003 nan 8.230 nan 0.000 0.458 15 D N 0.491 120.857 120.400 -0.056 0.000 2.346 15 D HA -0.079 4.561 4.640 0.000 0.000 0.236 15 D C 0.862 177.102 176.300 -0.100 0.000 1.259 15 D CA -0.030 53.923 54.000 -0.077 0.000 0.898 15 D CB 0.387 41.154 40.800 -0.054 0.000 1.178 15 D HN 0.471 nan 8.370 nan 0.000 0.457 16 Q N 0.411 120.134 119.800 -0.128 0.000 2.268 16 Q HA -0.218 4.122 4.340 0.000 0.000 0.210 16 Q C 1.448 177.404 176.000 -0.074 0.000 0.988 16 Q CA 1.686 57.407 55.803 -0.137 0.000 0.883 16 Q CB -0.109 28.556 28.738 -0.121 0.000 0.911 16 Q HN 0.440 nan 8.270 nan 0.000 0.430 17 S N -0.123 115.545 115.700 -0.054 0.000 2.361 17 S HA -0.189 4.281 4.470 0.000 0.000 0.214 17 S C 1.572 176.156 174.600 -0.025 0.000 1.034 17 S CA 1.356 59.536 58.200 -0.032 0.000 1.025 17 S CB -0.383 62.801 63.200 -0.027 0.000 0.996 17 S HN 0.530 nan 8.310 nan 0.000 0.422 18 Q N 0.534 120.318 119.800 -0.027 0.000 2.373 18 Q HA 0.225 4.565 4.340 0.000 0.000 0.206 18 Q C 1.456 177.446 176.000 -0.018 0.000 0.942 18 Q CA 0.028 55.820 55.803 -0.018 0.000 0.953 18 Q CB -0.035 28.693 28.738 -0.017 0.000 1.022 18 Q HN 0.517 nan 8.270 nan 0.000 0.502 19 L N -1.866 119.339 121.223 -0.029 0.000 2.609 19 L HA 0.400 4.740 4.340 0.000 0.000 0.230 19 L C 0.997 177.875 176.870 0.014 0.000 1.087 19 L CA 0.522 55.348 54.840 -0.024 0.000 0.874 19 L CB 0.455 42.459 42.059 -0.091 0.000 1.114 19 L HN 0.066 nan 8.230 nan 0.000 0.488 20 A N -0.709 122.117 122.820 0.010 0.000 2.606 20 A HA 0.242 4.562 4.320 0.000 0.000 0.290 20 A C 1.209 178.814 177.584 0.034 0.000 1.174 20 A CA -0.215 51.849 52.037 0.046 0.000 0.958 20 A CB -0.009 19.018 19.000 0.045 0.000 1.194 20 A HN 0.338 nan 8.150 nan 0.000 0.526 21 L N -0.369 120.864 121.223 0.017 0.000 2.095 21 L HA 0.066 4.405 4.340 0.000 0.000 0.204 21 L C 1.885 178.758 176.870 0.005 0.000 1.080 21 L CA 1.880 56.724 54.840 0.007 0.000 0.759 21 L CB -0.236 41.822 42.059 -0.001 0.000 0.914 21 L HN 0.342 nan 8.230 nan 0.000 0.439 22 E N 0.341 120.548 120.200 0.011 0.000 2.267 22 E HA -0.254 4.096 4.350 0.000 0.000 0.197 22 E C 2.003 178.598 176.600 -0.008 0.000 0.998 22 E CA 0.972 57.373 56.400 0.002 0.000 0.830 22 E CB -0.221 29.486 29.700 0.013 0.000 0.751 22 E HN 0.587 nan 8.360 nan 0.000 0.491 23 K N 0.715 121.127 120.400 0.020 0.000 2.063 23 K HA -0.178 4.142 4.320 0.000 0.000 0.208 23 K C 2.080 178.642 176.600 -0.062 0.000 1.048 23 K CA 1.265 57.554 56.287 0.004 0.000 0.928 23 K CB -0.059 32.488 32.500 0.079 0.000 0.713 23 K HN -0.037 nan 8.250 nan 0.000 0.442 24 E N 1.086 121.264 120.200 -0.036 0.000 2.049 24 E HA -0.176 4.174 4.350 0.000 0.000 0.198 24 E C 1.828 178.385 176.600 -0.072 0.000 1.007 24 E CA 1.256 57.628 56.400 -0.047 0.000 0.809 24 E CB -0.308 29.376 29.700 -0.026 0.000 0.749 24 E HN 0.304 nan 8.360 nan 0.000 0.450 25 I N 0.306 120.836 120.570 -0.067 0.000 2.530 25 I HA -0.237 3.933 4.170 0.000 0.000 0.257 25 I C 1.858 177.889 176.117 -0.143 0.000 1.179 25 I CA 0.879 62.131 61.300 -0.081 0.000 1.440 25 I CB -0.338 37.627 38.000 -0.058 0.000 1.087 25 I HN 0.100 nan 8.210 nan 0.000 0.440 26 I N -0.118 120.344 120.570 -0.180 0.000 2.584 26 I HA -0.159 4.011 4.170 0.000 0.000 0.255 26 I C 2.466 178.409 176.117 -0.289 0.000 1.145 26 I CA 0.448 61.578 61.300 -0.284 0.000 1.462 26 I CB -0.388 37.383 38.000 -0.383 0.000 1.102 26 I HN 0.186 nan 8.210 nan 0.000 0.433 27 Q N 1.124 120.798 119.800 -0.210 0.000 2.061 27 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 27 Q C 2.194 178.110 176.000 -0.140 0.000 0.984 27 Q CA 1.523 57.229 55.803 -0.162 0.000 0.846 27 Q CB -0.751 27.926 28.738 -0.102 0.000 0.902 27 Q HN 0.478 nan 8.270 nan 0.000 0.421 28 R N 0.385 120.811 120.500 -0.122 0.000 2.241 28 R HA -0.034 4.306 4.340 0.000 0.000 0.224 28 R C 1.475 177.704 176.300 -0.119 0.000 1.101 28 R CA 0.985 57.040 56.100 -0.076 0.000 0.995 28 R CB 0.004 30.278 30.300 -0.043 0.000 0.870 28 R HN 0.231 nan 8.270 nan 0.000 0.463 29 A N -0.347 122.273 122.820 -0.333 0.000 2.308 29 A HA 0.178 4.498 4.320 0.000 0.000 0.217 29 A C 1.572 178.889 177.584 -0.445 0.000 1.216 29 A CA -0.093 51.461 52.037 -0.805 0.000 0.864 29 A CB 0.212 18.571 19.000 -1.068 0.000 0.902 29 A HN 0.263 nan 8.150 nan 0.000 0.499 30 L N -1.218 119.874 121.223 -0.217 0.000 2.316 30 L HA 0.086 4.426 4.340 0.000 0.000 0.207 30 L C 2.091 178.944 176.870 -0.029 0.000 1.070 30 L CA 0.558 55.323 54.840 -0.124 0.000 0.820 30 L CB -0.120 41.853 42.059 -0.143 0.000 0.992 30 L HN 0.219 nan 8.230 nan 0.000 0.466 31 E N -0.533 119.661 120.200 -0.010 0.000 2.228 31 E HA -0.045 4.305 4.350 0.000 0.000 0.197 31 E C 0.889 177.528 176.600 0.066 0.000 0.909 31 E CA 0.358 56.770 56.400 0.020 0.000 0.911 31 E CB -0.384 29.318 29.700 0.003 0.000 0.887 31 E HN 0.331 nan 8.360 nan 0.000 0.481 32 N N 0.017 118.771 118.700 0.089 0.000 2.542 32 N HA -0.052 4.688 4.740 0.000 0.000 0.234 32 N C -0.923 174.754 175.510 0.279 0.000 1.257 32 N CA -0.024 53.105 53.050 0.132 0.000 0.883 32 N CB 0.013 38.566 38.487 0.110 0.000 1.197 32 N HN -0.051 nan 8.380 nan 0.000 0.488 33 Y N -0.433 119.857 120.300 -0.016 0.000 2.511 33 Y HA 0.272 4.822 4.550 0.000 0.000 0.356 33 Y C 1.033 176.932 175.900 -0.002 0.000 1.002 33 Y CA -0.187 57.907 58.100 -0.010 0.000 1.127 33 Y CB 0.586 39.039 38.460 -0.012 0.000 1.137 33 Y HN 0.228 nan 8.280 nan 0.000 0.652 34 G N 1.448 110.250 108.800 0.002 0.000 4.862 34 G HA2 -0.455 3.505 3.960 0.000 0.000 0.344 34 G HA3 -0.455 3.505 3.960 0.000 0.000 0.344 34 G C 1.352 176.267 174.900 0.024 0.000 1.365 34 G CA 1.128 46.224 45.100 -0.007 0.000 1.066 34 G HN 0.819 nan 8.290 nan 0.000 0.808 35 A N -0.415 122.431 122.820 0.043 0.000 3.187 35 A HA 0.684 5.004 4.320 0.000 0.000 0.172 35 A C 1.497 179.101 177.584 0.033 0.000 1.530 35 A CA 2.820 54.876 52.037 0.032 0.000 0.741 35 A CB -0.036 18.981 19.000 0.030 0.000 1.079 35 A HN 1.227 nan 8.150 nan 0.000 0.486 36 R N -4.457 116.061 120.500 0.029 0.000 3.972 36 R HA 0.555 4.895 4.340 0.000 0.000 0.228 36 R C -1.203 175.100 176.300 0.005 0.000 0.975 36 R CA 0.306 56.416 56.100 0.016 0.000 0.768 36 R CB 0.381 30.682 30.300 0.002 0.000 1.640 36 R HN 0.501 nan 8.270 nan 0.000 0.384 37 V N -0.180 119.725 119.914 -0.015 0.000 3.204 37 V HA 0.644 4.764 4.120 0.000 0.000 0.316 37 V C 0.018 176.092 176.094 -0.033 0.000 1.160 37 V CA -0.639 61.642 62.300 -0.032 0.000 1.044 37 V CB 1.955 33.751 31.823 -0.046 0.000 1.136 37 V HN 0.710 nan 8.190 nan 0.000 0.455 38 E N 0.113 120.288 120.200 -0.042 0.000 4.286 38 E HA 0.376 4.726 4.350 0.000 0.000 0.240 38 E C -0.877 175.703 176.600 -0.033 0.000 1.038 38 E CA -0.715 55.663 56.400 -0.037 0.000 1.074 38 E CB 0.861 30.536 29.700 -0.042 0.000 2.386 38 E HN 0.731 nan 8.360 nan 0.000 0.487 39 K N 0.601 120.979 120.400 -0.037 0.000 2.295 39 K HA 0.719 5.039 4.320 0.000 0.000 0.239 39 K C -1.079 175.480 176.600 -0.070 0.000 0.991 39 K CA -0.761 55.508 56.287 -0.030 0.000 0.845 39 K CB 2.501 35.002 32.500 0.000 0.000 1.197 39 K HN 0.187 nan 8.250 nan 0.000 0.441 40 V N 0.733 120.620 119.914 -0.046 0.000 2.789 40 V HA 0.345 4.465 4.120 0.000 0.000 0.300 40 V C -1.939 174.156 176.094 0.001 0.000 1.184 40 V CA -0.243 62.011 62.300 -0.075 0.000 0.930 40 V CB 1.952 33.780 31.823 0.008 0.000 1.041 40 V HN 1.004 nan 8.190 nan 0.000 0.430 41 E N 3.994 124.203 120.200 0.015 0.000 2.392 41 E HA 0.583 4.933 4.350 0.000 0.000 0.269 41 E C -1.438 175.305 176.600 0.237 0.000 0.924 41 E CA -0.837 55.682 56.400 0.197 0.000 0.784 41 E CB 2.977 32.913 29.700 0.394 0.000 1.292 41 E HN 0.743 nan 8.360 nan 0.000 0.447 42 E N 2.329 122.641 120.200 0.188 0.000 2.241 42 E HA 0.112 4.462 4.350 0.000 0.000 0.263 42 E C 0.169 176.829 176.600 0.099 0.000 0.882 42 E CA -0.475 56.001 56.400 0.126 0.000 0.769 42 E CB 0.961 30.682 29.700 0.035 0.000 1.185 42 E HN 0.380 nan 8.360 nan 0.000 0.415 43 L N 3.939 125.213 121.223 0.086 0.000 2.261 43 L HA -0.091 4.249 4.340 0.000 0.000 0.216 43 L C 1.514 178.364 176.870 -0.034 0.000 1.114 43 L CA 2.560 57.394 54.840 -0.011 0.000 0.777 43 L CB -1.531 40.500 42.059 -0.046 0.000 0.910 43 L HN 1.055 nan 8.230 nan 0.000 0.440 44 G N 0.189 108.965 108.800 -0.041 0.000 5.306 44 G HA2 -0.346 3.614 3.960 0.000 0.000 0.318 44 G HA3 -0.346 3.614 3.960 0.000 0.000 0.318 44 G C 0.315 175.132 174.900 -0.138 0.000 1.413 44 G CA 0.376 45.453 45.100 -0.040 0.000 0.981 44 G HN 0.311 nan 8.290 nan 0.000 0.788 45 L N -0.175 121.001 121.223 -0.078 0.000 2.845 45 L HA 0.694 5.034 4.340 0.000 0.000 0.253 45 L C -1.084 175.737 176.870 -0.082 0.000 0.959 45 L CA -0.665 54.134 54.840 -0.068 0.000 1.001 45 L CB 1.512 43.613 42.059 0.070 0.000 1.374 45 L HN 0.440 nan 8.230 nan 0.000 0.469 46 R N 3.591 123.984 120.500 -0.178 0.000 2.409 46 R HA 0.526 4.866 4.340 0.000 0.000 0.313 46 R C -0.668 175.444 176.300 -0.313 0.000 0.953 46 R CA -0.743 55.223 56.100 -0.223 0.000 0.849 46 R CB 1.240 31.389 30.300 -0.252 0.000 1.171 46 R HN 0.383 nan 8.270 nan 0.000 0.458 47 R N 3.064 123.451 120.500 -0.189 0.000 2.619 47 R HA -0.049 4.291 4.340 0.000 0.000 0.268 47 R C 0.826 176.983 176.300 -0.238 0.000 0.990 47 R CA 0.269 56.268 56.100 -0.168 0.000 1.092 47 R CB 0.046 30.293 30.300 -0.089 0.000 0.935 47 R HN 0.619 nan 8.270 nan 0.000 0.415 48 L N 0.896 121.985 121.223 -0.224 0.000 1.851 48 L HA -0.104 4.236 4.340 0.000 0.000 0.228 48 L C 1.633 178.446 176.870 -0.095 0.000 1.095 48 L CA 1.874 56.589 54.840 -0.207 0.000 1.147 48 L CB -0.335 41.632 42.059 -0.154 0.000 1.019 48 L HN 0.800 nan 8.230 nan 0.000 0.580 49 A N -2.629 120.175 122.820 -0.026 0.000 1.649 49 A HA 0.182 4.502 4.320 0.000 0.000 0.176 49 A C -0.608 177.054 177.584 0.131 0.000 1.524 49 A CA -0.018 52.064 52.037 0.075 0.000 1.448 49 A CB -0.196 18.906 19.000 0.171 0.000 1.334 49 A HN 0.423 nan 8.150 nan 0.000 0.693 50 Y N 0.977 121.271 120.300 -0.010 0.000 2.528 50 Y HA 0.803 5.353 4.550 0.000 0.000 0.335 50 Y C -2.886 173.020 175.900 0.010 0.000 1.093 50 Y CA -3.966 54.133 58.100 -0.000 0.000 1.134 50 Y CB 0.119 38.581 38.460 0.002 0.000 1.253 50 Y HN 0.181 nan 8.280 nan 0.000 0.478 51 P HA 0.305 nan 4.420 nan 0.000 0.271 51 P C -0.801 176.337 177.300 -0.269 0.000 1.216 51 P CA 0.432 63.438 63.100 -0.156 0.000 0.776 51 P CB 1.427 33.113 31.700 -0.023 0.000 0.881 52 I N 0.242 120.670 120.570 -0.236 0.000 2.994 52 I HA 0.453 4.623 4.170 0.000 0.000 0.306 52 I C 0.438 176.512 176.117 -0.071 0.000 1.195 52 I CA -1.278 59.916 61.300 -0.175 0.000 1.001 52 I CB 1.954 39.806 38.000 -0.247 0.000 1.244 52 I HN 0.420 nan 8.210 nan 0.000 0.437 53 A N 3.353 126.154 122.820 -0.031 0.000 2.816 53 A HA -0.226 4.094 4.320 0.000 0.000 0.270 53 A C 0.627 178.207 177.584 -0.007 0.000 1.413 53 A CA 1.302 53.333 52.037 -0.011 0.000 0.866 53 A CB -1.596 17.398 19.000 -0.010 0.000 1.032 53 A HN 0.818 nan 8.150 nan 0.000 0.642 54 K N -1.385 119.011 120.400 -0.007 0.000 3.162 54 K HA -0.180 4.140 4.320 0.000 0.000 0.268 54 K C -0.515 176.083 176.600 -0.004 0.000 1.062 54 K CA 1.380 57.667 56.287 0.000 0.000 0.769 54 K CB -2.222 30.282 32.500 0.006 0.000 1.274 54 K HN 1.254 nan 8.250 nan 0.000 0.478 55 D N -0.421 119.970 120.400 -0.016 0.000 2.633 55 D HA 0.084 4.724 4.640 0.000 0.000 0.198 55 D C -2.558 173.724 176.300 -0.030 0.000 1.273 55 D CA -0.840 53.153 54.000 -0.012 0.000 0.830 55 D CB 1.690 42.489 40.800 -0.001 0.000 1.771 55 D HN -0.139 nan 8.370 nan 0.000 0.547 56 P HA 0.086 nan 4.420 nan 0.000 0.258 56 P C -0.431 176.855 177.300 -0.024 0.000 1.403 56 P CA 0.273 63.350 63.100 -0.038 0.000 0.826 56 P CB 0.443 32.134 31.700 -0.015 0.000 1.414 57 Q N -0.830 118.967 119.800 -0.004 0.000 2.668 57 Q HA 0.835 5.175 4.340 0.000 0.000 0.298 57 Q C -0.007 176.032 176.000 0.065 0.000 1.071 57 Q CA -0.744 55.073 55.803 0.023 0.000 0.789 57 Q CB 1.966 30.721 28.738 0.029 0.000 1.497 57 Q HN 0.073 nan 8.270 nan 0.000 0.460 58 G N -0.685 108.184 108.800 0.115 0.000 2.313 58 G HA2 0.321 4.281 3.960 0.000 0.000 0.296 58 G HA3 0.321 4.281 3.960 0.000 0.000 0.296 58 G C -2.562 172.518 174.900 0.299 0.000 1.356 58 G CA -0.675 44.543 45.100 0.197 0.000 0.833 58 G HN 0.413 nan 8.290 nan 0.000 0.552 59 Y N -0.345 120.068 120.300 0.188 0.000 2.485 59 Y HA 0.854 5.404 4.550 0.000 0.000 0.345 59 Y C -1.445 174.612 175.900 0.261 0.000 0.998 59 Y CA -1.621 56.592 58.100 0.188 0.000 1.059 59 Y CB 1.830 40.332 38.460 0.070 0.000 1.234 59 Y HN 0.509 nan 8.280 nan 0.000 0.461 60 F N 4.319 123.780 119.950 -0.815 0.000 2.620 60 F HA 0.801 5.328 4.527 -0.000 0.000 0.320 60 F C -1.042 174.354 175.800 -0.673 0.000 1.069 60 F CA -0.830 56.835 58.000 -0.558 0.000 0.953 60 F CB 1.911 40.736 39.000 -0.292 0.000 1.322 60 F HN 0.416 nan 8.300 nan 0.000 0.479 61 L N -0.423 120.673 121.223 -0.211 0.000 2.669 61 L HA 0.560 4.900 4.340 0.000 0.000 0.255 61 L C -1.990 174.851 176.870 -0.048 0.000 1.123 61 L CA -0.825 53.898 54.840 -0.195 0.000 0.941 61 L CB 2.818 44.723 42.059 -0.257 0.000 1.552 61 L HN 0.728 nan 8.230 nan 0.000 0.394 62 W N -0.272 120.726 121.300 -0.504 0.000 3.173 62 W HA 0.599 5.259 4.660 -0.000 0.000 0.313 62 W C -2.307 173.853 176.519 -0.599 0.000 1.228 62 W CA -0.663 56.448 57.345 -0.391 0.000 1.185 62 W CB 0.730 30.097 29.460 -0.155 0.000 1.390 62 W HN 0.300 nan 8.180 nan 0.000 0.568 63 Y N 1.737 121.426 120.300 -1.018 0.000 2.818 63 Y HA 0.649 5.199 4.550 -0.000 0.000 0.322 63 Y C -0.635 174.545 175.900 -1.201 0.000 1.323 63 Y CA -1.196 56.321 58.100 -0.972 0.000 1.090 63 Y CB 2.116 40.323 38.460 -0.421 0.000 1.328 63 Y HN 0.444 nan 8.280 nan 0.000 0.482 64 Q N 1.543 121.071 119.800 -0.454 0.000 2.429 64 Q HA 0.631 4.971 4.340 0.000 0.000 0.247 64 Q C -2.019 173.910 176.000 -0.118 0.000 0.915 64 Q CA -0.445 55.196 55.803 -0.270 0.000 0.971 64 Q CB 2.073 30.627 28.738 -0.306 0.000 1.468 64 Q HN 0.665 nan 8.270 nan 0.000 0.439 65 V N -0.245 119.657 119.914 -0.020 0.000 3.089 65 V HA 0.758 4.878 4.120 0.000 0.000 0.312 65 V C -1.320 174.811 176.094 0.063 0.000 1.433 65 V CA -0.808 61.491 62.300 -0.001 0.000 1.025 65 V CB 1.998 33.805 31.823 -0.027 0.000 1.077 65 V HN 0.794 nan 8.190 nan 0.000 0.478 66 E N 0.392 120.631 120.200 0.066 0.000 2.290 66 E HA 0.746 5.096 4.350 0.000 0.000 0.274 66 E C -1.199 175.522 176.600 0.201 0.000 0.889 66 E CA -0.750 55.666 56.400 0.026 0.000 0.760 66 E CB 2.182 31.809 29.700 -0.122 0.000 1.206 66 E HN 0.966 nan 8.360 nan 0.000 0.419 67 M N 1.196 121.058 119.600 0.436 0.000 2.773 67 M HA 0.622 5.102 4.480 0.000 0.000 0.270 67 M C -2.869 173.633 176.300 0.336 0.000 1.238 67 M CA -2.141 53.376 55.300 0.360 0.000 0.832 67 M CB 2.226 35.025 32.600 0.331 0.000 1.672 67 M HN 0.066 nan 8.290 nan 0.000 0.480 68 P HA 0.093 nan 4.420 nan 0.000 0.271 68 P C -0.186 177.159 177.300 0.076 0.000 1.226 68 P CA 0.098 63.251 63.100 0.089 0.000 0.765 68 P CB 0.539 32.215 31.700 -0.041 0.000 0.835 69 E N 3.686 123.932 120.200 0.077 0.000 2.114 69 E HA -0.326 4.024 4.350 0.000 0.000 0.199 69 E C 0.963 177.560 176.600 -0.004 0.000 1.008 69 E CA 1.635 58.051 56.400 0.027 0.000 0.810 69 E CB -0.644 29.082 29.700 0.043 0.000 0.739 69 E HN 0.502 nan 8.360 nan 0.000 0.456 70 D N 1.276 121.672 120.400 -0.007 0.000 2.084 70 D HA -0.212 4.428 4.640 0.000 0.000 0.194 70 D C 1.905 178.193 176.300 -0.021 0.000 0.990 70 D CA 0.916 54.904 54.000 -0.020 0.000 0.826 70 D CB -0.491 40.289 40.800 -0.033 0.000 0.971 70 D HN 0.072 nan 8.370 nan 0.000 0.453 71 R N 0.622 121.103 120.500 -0.031 0.000 2.328 71 R HA 0.040 4.380 4.340 0.000 0.000 0.207 71 R C 2.359 178.704 176.300 0.075 0.000 1.056 71 R CA 0.014 56.116 56.100 0.004 0.000 1.016 71 R CB -0.604 29.643 30.300 -0.088 0.000 0.872 71 R HN 0.267 nan 8.270 nan 0.000 0.471 72 V N 1.498 121.431 119.914 0.032 0.000 2.307 72 V HA -0.191 3.929 4.120 0.000 0.000 0.245 72 V C 1.409 177.500 176.094 -0.006 0.000 1.045 72 V CA 1.442 63.740 62.300 -0.003 0.000 1.024 72 V CB -0.404 31.369 31.823 -0.083 0.000 0.651 72 V HN 0.312 nan 8.190 nan 0.000 0.449 73 N N 1.357 120.052 118.700 -0.009 0.000 2.601 73 N HA -0.066 4.674 4.740 0.000 0.000 0.201 73 N C 0.546 176.059 175.510 0.006 0.000 1.355 73 N CA 1.161 54.208 53.050 -0.006 0.000 0.880 73 N CB -0.140 38.342 38.487 -0.008 0.000 1.071 73 N HN 0.802 nan 8.380 nan 0.000 0.454 74 D N -2.110 118.302 120.400 0.019 0.000 2.107 74 D HA -0.076 4.564 4.640 0.000 0.000 0.458 74 D C 1.481 177.808 176.300 0.044 0.000 0.958 74 D CA -0.393 53.624 54.000 0.028 0.000 0.966 74 D CB -0.302 40.517 40.800 0.031 0.000 1.526 74 D HN -0.031 nan 8.370 nan 0.000 0.505 75 L N 2.004 123.264 121.223 0.062 0.000 1.994 75 L HA 0.042 4.382 4.340 0.000 0.000 0.208 75 L C 2.330 179.201 176.870 0.002 0.000 1.071 75 L CA 2.577 57.451 54.840 0.056 0.000 0.745 75 L CB -0.878 41.228 42.059 0.078 0.000 0.892 75 L HN 0.097 nan 8.230 nan 0.000 0.431 76 A N -0.101 122.718 122.820 -0.002 0.000 1.970 76 A HA -0.114 4.206 4.320 0.000 0.000 0.216 76 A C 2.084 179.667 177.584 -0.001 0.000 1.170 76 A CA 0.522 52.554 52.037 -0.007 0.000 0.645 76 A CB -0.319 18.677 19.000 -0.007 0.000 0.816 76 A HN 0.482 nan 8.150 nan 0.000 0.447 77 R N 0.108 120.610 120.500 0.003 0.000 2.092 77 R HA -0.125 4.215 4.340 0.000 0.000 0.231 77 R C 1.788 178.091 176.300 0.005 0.000 1.119 77 R CA 1.355 57.458 56.100 0.005 0.000 0.970 77 R CB -0.852 29.452 30.300 0.007 0.000 0.864 77 R HN 0.592 nan 8.270 nan 0.000 0.440 78 E N 1.547 121.751 120.200 0.007 0.000 2.164 78 E HA -0.197 4.153 4.350 0.000 0.000 0.206 78 E C 1.648 178.247 176.600 -0.001 0.000 1.032 78 E CA 1.680 58.084 56.400 0.006 0.000 0.832 78 E CB -0.157 29.547 29.700 0.007 0.000 0.742 78 E HN 0.456 nan 8.360 nan 0.000 0.460 79 L N -1.749 119.471 121.223 -0.005 0.000 2.609 79 L HA 0.304 4.644 4.340 0.000 0.000 0.230 79 L C 2.527 179.395 176.870 -0.003 0.000 1.064 79 L CA 0.062 54.899 54.840 -0.006 0.000 0.873 79 L CB -0.140 41.913 42.059 -0.010 0.000 1.139 79 L HN -0.050 nan 8.230 nan 0.000 0.490 80 R N 1.060 121.560 120.500 -0.001 0.000 2.148 80 R HA -0.056 4.284 4.340 0.000 0.000 0.227 80 R C 2.191 178.491 176.300 0.002 0.000 1.103 80 R CA 1.112 57.212 56.100 0.000 0.000 0.983 80 R CB -0.107 30.195 30.300 0.003 0.000 0.874 80 R HN 0.278 nan 8.270 nan 0.000 0.451 81 I N 0.592 121.163 120.570 0.002 0.000 2.127 81 I HA -0.276 3.894 4.170 0.000 0.000 0.241 81 I C 1.114 177.232 176.117 0.002 0.000 1.075 81 I CA 1.230 62.532 61.300 0.003 0.000 1.334 81 I CB -0.259 37.743 38.000 0.003 0.000 1.040 81 I HN 0.130 nan 8.210 nan 0.000 0.405 82 R N 1.383 121.884 120.500 0.001 0.000 2.905 82 R HA -0.073 4.267 4.340 0.000 0.000 0.273 82 R C 0.696 176.996 176.300 -0.000 0.000 1.033 82 R CA -0.105 55.995 56.100 0.000 0.000 1.182 82 R CB 0.131 30.431 30.300 -0.001 0.000 1.097 82 R HN 0.141 nan 8.270 nan 0.000 0.504 83 D N 0.523 120.923 120.400 -0.000 0.000 2.392 83 D HA -0.080 4.560 4.640 0.000 0.000 0.228 83 D C 0.774 177.072 176.300 -0.003 0.000 1.003 83 D CA 0.742 54.742 54.000 -0.000 0.000 0.917 83 D CB 0.009 40.809 40.800 0.001 0.000 0.890 83 D HN 0.340 nan 8.370 nan 0.000 0.532 84 N N 0.089 118.786 118.700 -0.004 0.000 2.141 84 N HA -0.049 4.691 4.740 0.000 0.000 0.187 84 N C 0.513 176.015 175.510 -0.014 0.000 1.068 84 N CA 0.270 53.315 53.050 -0.008 0.000 0.906 84 N CB -0.627 37.856 38.487 -0.006 0.000 1.069 84 N HN -0.062 nan 8.380 nan 0.000 0.461 85 V N 2.773 122.678 119.914 -0.014 0.000 2.694 85 V HA -0.051 4.069 4.120 0.000 0.000 0.306 85 V C 1.613 177.699 176.094 -0.014 0.000 1.054 85 V CA 0.671 62.959 62.300 -0.020 0.000 1.161 85 V CB 0.568 32.384 31.823 -0.012 0.000 0.916 85 V HN 0.611 nan 8.190 nan 0.000 0.490 86 R N 2.544 123.034 120.500 -0.017 0.000 2.582 86 R HA 0.324 4.664 4.340 0.000 0.000 0.285 86 R C -0.026 176.278 176.300 0.006 0.000 0.940 86 R CA -0.525 55.573 56.100 -0.003 0.000 1.072 86 R CB 0.851 31.150 30.300 -0.002 0.000 1.527 86 R HN 0.509 nan 8.270 nan 0.000 0.538 87 R N 1.301 121.801 120.500 0.000 0.000 2.533 87 R HA 0.556 4.896 4.340 0.000 0.000 0.288 87 R C -1.395 174.917 176.300 0.020 0.000 1.039 87 R CA -0.749 55.363 56.100 0.019 0.000 0.909 87 R CB 2.560 32.881 30.300 0.035 0.000 1.195 87 R HN -0.047 nan 8.270 nan 0.000 0.438 88 V N 2.728 122.662 119.914 0.034 0.000 3.012 88 V HA 0.578 4.698 4.120 0.000 0.000 0.307 88 V C -0.937 175.190 176.094 0.054 0.000 1.166 88 V CA -0.847 61.479 62.300 0.043 0.000 0.974 88 V CB 2.548 34.388 31.823 0.028 0.000 1.040 88 V HN 0.636 nan 8.190 nan 0.000 0.428 89 M N 3.446 123.090 119.600 0.073 0.000 2.150 89 M HA 0.505 4.985 4.480 0.000 0.000 0.255 89 M C -1.241 175.108 176.300 0.082 0.000 0.963 89 M CA -0.041 55.304 55.300 0.074 0.000 1.033 89 M CB 1.595 34.249 32.600 0.091 0.000 2.007 89 M HN 0.406 nan 8.290 nan 0.000 0.462 90 V N 4.070 124.008 119.914 0.041 0.000 2.498 90 V HA 0.728 4.848 4.120 0.000 0.000 0.279 90 V C -0.424 175.690 176.094 0.033 0.000 1.048 90 V CA -0.577 61.734 62.300 0.018 0.000 0.967 90 V CB 1.480 33.260 31.823 -0.072 0.000 0.988 90 V HN 0.552 nan 8.190 nan 0.000 0.473 91 V N 4.996 124.963 119.914 0.089 0.000 2.532 91 V HA 0.278 4.398 4.120 0.000 0.000 0.294 91 V C -0.110 176.114 176.094 0.217 0.000 1.036 91 V CA -1.233 61.141 62.300 0.124 0.000 0.876 91 V CB 1.782 33.684 31.823 0.132 0.000 1.012 91 V HN 0.859 nan 8.190 nan 0.000 0.432 92 K N 2.818 123.374 120.400 0.260 0.000 2.319 92 K HA 0.198 4.518 4.320 0.000 0.000 0.277 92 K C 0.370 177.098 176.600 0.215 0.000 1.111 92 K CA 0.154 56.689 56.287 0.414 0.000 1.093 92 K CB 0.162 32.870 32.500 0.347 0.000 0.910 92 K HN 0.608 nan 8.250 nan 0.000 0.452 93 S N 2.334 118.141 115.700 0.179 0.000 2.610 93 S HA 0.138 4.608 4.470 0.000 0.000 0.273 93 S C 0.763 175.401 174.600 0.064 0.000 1.274 93 S CA -0.586 57.685 58.200 0.118 0.000 1.023 93 S CB 1.717 64.992 63.200 0.126 0.000 0.962 93 S HN 0.793 nan 8.310 nan 0.000 0.523 94 Q N 0.091 119.927 119.800 0.059 0.000 1.700 94 Q HA 0.107 4.447 4.340 0.000 0.000 0.157 94 Q C -1.235 174.790 176.000 0.042 0.000 0.667 94 Q CA 0.166 55.990 55.803 0.035 0.000 0.718 94 Q CB 0.376 29.131 28.738 0.028 0.000 1.160 94 Q HN 0.568 nan 8.270 nan 0.000 0.356 95 E N 0.996 121.230 120.200 0.057 0.000 2.675 95 E HA 0.143 4.493 4.350 0.000 0.000 0.388 95 E C -2.119 174.533 176.600 0.087 0.000 1.064 95 E CA -0.381 56.057 56.400 0.062 0.000 0.749 95 E CB 0.966 30.698 29.700 0.054 0.000 1.534 95 E HN 0.384 nan 8.360 nan 0.000 0.388 96 P HA 0.255 nan 4.420 nan 0.000 0.215 96 P C -0.363 177.070 177.300 0.221 0.000 1.173 96 P CA 0.296 63.476 63.100 0.133 0.000 0.663 96 P CB 0.332 32.101 31.700 0.114 0.000 0.720 97 F N -1.852 118.109 119.950 0.018 0.000 2.708 97 F HA 0.554 5.081 4.527 0.000 0.000 0.309 97 F C -2.117 173.688 175.800 0.008 0.000 1.120 97 F CA -1.117 56.891 58.000 0.012 0.000 0.978 97 F CB 0.763 39.769 39.000 0.010 0.000 1.283 97 F HN 0.061 nan 8.300 nan 0.000 0.439 98 L N 3.891 124.437 121.223 -1.129 0.000 2.362 98 L HA 0.774 5.114 4.340 0.000 0.000 0.271 98 L C -0.112 176.048 176.870 -1.183 0.000 1.002 98 L CA -1.158 53.154 54.840 -0.879 0.000 0.818 98 L CB 2.095 43.914 42.059 -0.400 0.000 1.298 98 L HN 0.923 nan 8.230 nan 0.000 0.420 99 A N 3.481 125.933 122.820 -0.613 0.000 3.051 99 A HA 0.058 4.378 4.320 0.000 0.000 0.275 99 A C 0.679 178.143 177.584 -0.200 0.000 1.900 99 A CA 0.205 52.049 52.037 -0.321 0.000 1.496 99 A CB -0.997 17.920 19.000 -0.138 0.000 1.013 99 A HN 0.851 nan 8.150 nan 0.000 0.611 100 N N -0.622 117.958 118.700 -0.201 0.000 2.641 100 N HA -0.162 4.578 4.740 0.000 0.000 0.267 100 N C -0.279 175.175 175.510 -0.093 0.000 1.087 100 N CA 1.113 54.113 53.050 -0.083 0.000 0.731 100 N CB -1.131 37.345 38.487 -0.019 0.000 0.886 100 N HN 1.488 nan 8.380 nan 0.000 0.547 101 A N 0.000 122.746 122.820 -0.123 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 101 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486