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 3ply_1_C DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHGFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.261 176.300 -0.065 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 1 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 2 K N -0.501 119.835 120.400 -0.107 0.000 2.358 2 K HA 0.624 4.943 4.320 -0.001 0.000 0.200 2 K C -0.130 176.325 176.600 -0.242 0.000 1.030 2 K CA -0.018 56.188 56.287 -0.135 0.000 1.097 2 K CB 1.373 33.796 32.500 -0.128 0.000 0.862 2 K HN 0.369 nan 8.250 nan 0.000 0.534 3 A N 1.049 123.690 122.820 -0.298 0.000 2.549 3 A HA 0.528 4.847 4.320 -0.001 0.000 0.297 3 A C -0.722 176.674 177.584 -0.313 0.000 1.061 3 A CA -0.703 51.073 52.037 -0.436 0.000 0.690 3 A CB 1.338 19.886 19.000 -0.754 0.000 1.287 3 A HN 0.071 nan 8.150 nan 0.000 0.402 4 T N -0.499 113.876 114.554 -0.299 0.000 2.863 4 T HA 0.732 5.081 4.350 -0.001 0.000 0.285 4 T C -0.462 174.104 174.700 -0.225 0.000 1.009 4 T CA -0.418 61.557 62.100 -0.209 0.000 0.989 4 T CB 0.925 69.704 68.868 -0.148 0.000 1.004 4 T HN 0.485 nan 8.240 nan 0.000 0.455 5 I N 3.743 124.208 120.570 -0.175 0.000 2.331 5 I HA 0.301 4.470 4.170 -0.001 0.000 0.292 5 I C -1.483 174.538 176.117 -0.159 0.000 0.998 5 I CA -2.357 58.831 61.300 -0.187 0.000 1.267 5 I CB 1.834 39.769 38.000 -0.107 0.000 1.386 5 I HN 0.544 nan 8.210 nan 0.000 0.476 6 P HA 0.005 nan 4.420 nan 0.000 0.222 6 P C 0.274 177.473 177.300 -0.169 0.000 1.157 6 P CA 0.537 63.534 63.100 -0.171 0.000 0.816 6 P CB 0.436 32.022 31.700 -0.190 0.000 0.813 7 S N -0.448 115.156 115.700 -0.161 0.000 2.746 7 S HA 0.243 4.712 4.470 -0.001 0.000 0.273 7 S C 0.683 175.332 174.600 0.081 0.000 1.172 7 S CA -0.460 57.694 58.200 -0.076 0.000 1.116 7 S CB 0.817 63.923 63.200 -0.157 0.000 1.057 7 S HN -0.216 nan 8.310 nan 0.000 0.483 8 E N 2.991 123.243 120.200 0.085 0.000 2.118 8 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 8 E C 0.292 177.032 176.600 0.233 0.000 0.992 8 E CA 1.223 57.715 56.400 0.153 0.000 0.804 8 E CB 0.206 29.947 29.700 0.068 0.000 0.741 8 E HN 0.568 nan 8.360 nan 0.000 0.458 9 S N 0.803 116.617 115.700 0.191 0.000 2.651 9 S HA 0.470 4.939 4.470 -0.001 0.000 0.291 9 S C -2.509 172.272 174.600 0.303 0.000 1.141 9 S CA -1.491 56.816 58.200 0.179 0.000 1.027 9 S CB 1.504 64.770 63.200 0.110 0.000 1.043 9 S HN 0.013 nan 8.310 nan 0.000 0.530 10 P HA 0.316 nan 4.420 nan 0.000 0.270 10 P C -0.821 176.656 177.300 0.295 0.000 1.223 10 P CA -0.186 63.068 63.100 0.257 0.000 0.785 10 P CB 0.233 31.983 31.700 0.083 0.000 0.923 11 F N -1.159 118.857 119.950 0.109 0.000 2.706 11 F HA 0.840 5.367 4.527 -0.001 0.000 0.328 11 F C -0.882 174.959 175.800 0.069 0.000 1.123 11 F CA -2.136 55.907 58.000 0.071 0.000 0.978 11 F CB 0.345 39.378 39.000 0.055 0.000 1.404 11 F HN 0.275 nan 8.300 nan 0.000 0.497 12 A N 0.626 123.541 122.820 0.159 0.000 2.366 12 A HA 0.610 4.929 4.320 -0.001 0.000 0.272 12 A C 1.188 178.765 177.584 -0.013 0.000 1.135 12 A CA -0.064 51.998 52.037 0.042 0.000 0.804 12 A CB 0.165 19.220 19.000 0.092 0.000 1.064 12 A HN 1.524 nan 8.150 nan 0.000 0.499 13 A N 2.795 125.575 122.820 -0.066 0.000 1.927 13 A HA -0.004 4.315 4.320 -0.001 0.000 0.220 13 A C 2.347 179.949 177.584 0.030 0.000 1.185 13 A CA 2.570 54.577 52.037 -0.049 0.000 0.639 13 A CB -0.979 18.005 19.000 -0.026 0.000 0.820 13 A HN 1.784 nan 8.150 nan 0.000 0.451 14 A N -0.189 122.660 122.820 0.048 0.000 1.978 14 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 14 A C 1.818 179.453 177.584 0.085 0.000 1.170 14 A CA 1.605 53.677 52.037 0.058 0.000 0.636 14 A CB -0.572 18.458 19.000 0.049 0.000 0.810 14 A HN 0.698 nan 8.150 nan 0.000 0.448 15 E N -0.024 120.259 120.200 0.139 0.000 2.209 15 E HA -0.067 4.282 4.350 -0.001 0.000 0.196 15 E C 0.016 176.712 176.600 0.160 0.000 0.993 15 E CA 0.582 57.084 56.400 0.170 0.000 0.819 15 E CB -0.365 29.506 29.700 0.285 0.000 0.745 15 E HN 0.413 nan 8.360 nan 0.000 0.477 16 V N 2.184 122.199 119.914 0.169 0.000 2.521 16 V HA 0.112 4.231 4.120 -0.001 0.000 0.286 16 V C 0.501 176.638 176.094 0.072 0.000 1.034 16 V CA -0.219 62.162 62.300 0.135 0.000 1.045 16 V CB 0.679 32.566 31.823 0.107 0.000 0.974 16 V HN 0.144 nan 8.190 nan 0.000 0.480 17 A N 4.676 127.529 122.820 0.055 0.000 2.366 17 A HA 0.288 4.607 4.320 -0.001 0.000 0.249 17 A C 0.242 177.840 177.584 0.023 0.000 1.084 17 A CA -0.578 51.478 52.037 0.032 0.000 0.794 17 A CB 0.076 19.088 19.000 0.022 0.000 1.034 17 A HN 0.830 nan 8.150 nan 0.000 0.491 18 D N 0.221 120.630 120.400 0.016 0.000 2.425 18 D HA 0.389 5.028 4.640 -0.001 0.000 0.247 18 D C 1.202 177.506 176.300 0.006 0.000 1.147 18 D CA 1.863 55.869 54.000 0.010 0.000 0.879 18 D CB 1.078 41.883 40.800 0.008 0.000 1.179 18 D HN 1.018 nan 8.370 nan 0.000 0.456 19 G N 1.120 109.921 108.800 0.002 0.000 2.259 19 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 19 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 19 G C 0.457 175.355 174.900 -0.004 0.000 1.001 19 G CA 0.104 45.203 45.100 -0.001 0.000 0.627 19 G HN 0.836 nan 8.290 nan 0.000 0.501 20 A N 0.519 123.338 122.820 -0.002 0.000 2.371 20 A HA 0.694 5.013 4.320 -0.001 0.000 0.257 20 A C 0.569 178.137 177.584 -0.026 0.000 1.089 20 A CA -0.103 51.930 52.037 -0.006 0.000 0.794 20 A CB 0.218 19.225 19.000 0.011 0.000 1.029 20 A HN 0.767 nan 8.150 nan 0.000 0.488 21 I N 1.936 122.481 120.570 -0.043 0.000 2.471 21 I HA 0.228 4.397 4.170 -0.001 0.000 0.286 21 I C -0.550 175.492 176.117 -0.124 0.000 1.079 21 I CA 0.218 61.471 61.300 -0.078 0.000 1.398 21 I CB 0.736 38.687 38.000 -0.082 0.000 1.403 21 I HN 0.241 nan 8.210 nan 0.000 0.530 22 V N 7.334 127.169 119.914 -0.132 0.000 2.638 22 V HA 0.347 4.466 4.120 -0.001 0.000 0.306 22 V C -0.289 175.695 176.094 -0.184 0.000 1.052 22 V CA -0.685 61.528 62.300 -0.146 0.000 0.885 22 V CB 2.245 34.031 31.823 -0.061 0.000 0.999 22 V HN 0.355 nan 8.190 nan 0.000 0.424 23 V N 3.624 123.369 119.914 -0.281 0.000 2.334 23 V HA 0.392 4.511 4.120 -0.001 0.000 0.281 23 V C -0.380 175.734 176.094 0.032 0.000 1.016 23 V CA -0.738 61.464 62.300 -0.163 0.000 0.832 23 V CB 1.406 33.027 31.823 -0.337 0.000 0.999 23 V HN 0.810 nan 8.190 nan 0.000 0.439 24 D N 4.904 125.347 120.400 0.070 0.000 2.350 24 D HA 0.383 5.023 4.640 -0.001 0.000 0.249 24 D C -0.079 176.322 176.300 0.169 0.000 1.119 24 D CA 0.203 54.267 54.000 0.107 0.000 0.886 24 D CB 2.016 42.853 40.800 0.063 0.000 1.195 24 D HN 0.370 nan 8.370 nan 0.000 0.437 25 I N 1.353 122.028 120.570 0.175 0.000 2.339 25 I HA 0.548 4.717 4.170 -0.001 0.000 0.290 25 I C 0.133 176.253 176.117 0.006 0.000 0.994 25 I CA -0.503 60.852 61.300 0.092 0.000 1.191 25 I CB 1.418 39.465 38.000 0.079 0.000 1.343 25 I HN 0.275 nan 8.210 nan 0.000 0.458 26 A N 5.421 128.211 122.820 -0.050 0.000 2.589 26 A HA 0.590 4.910 4.320 -0.001 0.000 0.296 26 A C -0.281 177.277 177.584 -0.043 0.000 1.062 26 A CA -0.767 51.258 52.037 -0.020 0.000 0.686 26 A CB 1.290 20.299 19.000 0.015 0.000 1.282 26 A HN 0.686 nan 8.150 nan 0.000 0.404 27 K N 2.668 123.061 120.400 -0.011 0.000 3.077 27 K HA -0.200 4.119 4.320 -0.001 0.000 0.264 27 K C 0.246 176.831 176.600 -0.026 0.000 1.008 27 K CA 1.002 57.286 56.287 -0.006 0.000 0.740 27 K CB -1.798 30.700 32.500 -0.002 0.000 1.273 27 K HN 1.558 nan 8.250 nan 0.000 0.477 28 M N -3.092 116.464 119.600 -0.073 0.000 2.818 28 M HA -0.213 4.267 4.480 -0.001 0.000 0.194 28 M C -0.147 176.028 176.300 -0.209 0.000 0.586 28 M CA 1.644 56.865 55.300 -0.131 0.000 0.664 28 M CB -1.904 30.757 32.600 0.102 0.000 2.418 28 M HN 0.377 nan 8.290 nan 0.000 0.517 29 K N -0.514 119.745 120.400 -0.236 0.000 2.385 29 K HA 0.598 4.917 4.320 -0.001 0.000 0.248 29 K C -0.884 175.574 176.600 -0.237 0.000 0.955 29 K CA -0.694 55.467 56.287 -0.210 0.000 0.816 29 K CB 1.668 34.139 32.500 -0.049 0.000 1.250 29 K HN -0.113 nan 8.250 nan 0.000 0.434 30 Y N 1.771 122.084 120.300 0.022 0.000 2.504 30 Y HA 0.068 4.617 4.550 -0.001 0.000 0.351 30 Y C 1.252 177.195 175.900 0.073 0.000 0.988 30 Y CA -0.170 57.991 58.100 0.102 0.000 1.239 30 Y CB 0.513 39.096 38.460 0.206 0.000 1.128 30 Y HN 0.619 nan 8.280 nan 0.000 0.525 31 E N 1.344 121.659 120.200 0.193 0.000 2.418 31 E HA -0.045 4.304 4.350 -0.001 0.000 0.197 31 E C -0.025 176.628 176.600 0.089 0.000 1.026 31 E CA 0.785 57.248 56.400 0.104 0.000 0.862 31 E CB 0.224 29.965 29.700 0.069 0.000 0.799 31 E HN 0.494 nan 8.360 nan 0.000 0.518 32 T N 2.179 116.802 114.554 0.116 0.000 3.401 32 T HA 0.127 4.476 4.350 -0.001 0.000 0.341 32 T C -2.016 172.749 174.700 0.109 0.000 1.674 32 T CA -1.151 60.989 62.100 0.066 0.000 1.600 32 T CB 1.223 70.098 68.868 0.012 0.000 0.974 32 T HN 0.044 nan 8.240 nan 0.000 0.672 33 P HA 0.006 nan 4.420 nan 0.000 0.226 33 P C 0.258 177.601 177.300 0.072 0.000 1.153 33 P CA 0.754 63.931 63.100 0.130 0.000 0.777 33 P CB 0.698 32.461 31.700 0.105 0.000 0.794 34 E N -0.414 119.811 120.200 0.041 0.000 2.272 34 E HA 0.495 4.844 4.350 -0.001 0.000 0.269 34 E C -1.786 174.795 176.600 -0.032 0.000 0.877 34 E CA -0.881 55.537 56.400 0.030 0.000 0.755 34 E CB 1.268 30.975 29.700 0.011 0.000 1.192 34 E HN -0.220 nan 8.360 nan 0.000 0.422 35 L N 3.791 125.026 121.223 0.021 0.000 2.381 35 L HA 0.433 4.772 4.340 -0.001 0.000 0.268 35 L C -1.412 175.509 176.870 0.085 0.000 0.997 35 L CA -0.538 54.281 54.840 -0.034 0.000 0.818 35 L CB 1.788 43.835 42.059 -0.019 0.000 1.310 35 L HN 0.705 nan 8.230 nan 0.000 0.416 36 H N 3.552 122.608 119.070 -0.024 0.000 2.595 36 H HA 0.649 5.204 4.556 -0.001 0.000 0.313 36 H C -0.234 175.074 175.328 -0.033 0.000 1.023 36 H CA -0.860 55.170 56.048 -0.028 0.000 1.218 36 H CB 1.702 31.453 29.762 -0.018 0.000 1.403 36 H HN 0.488 nan 8.280 nan 0.000 0.477 37 V N 0.422 120.380 119.914 0.074 0.000 3.182 37 V HA 0.634 4.753 4.120 -0.001 0.000 0.311 37 V C -0.527 175.586 176.094 0.032 0.000 1.221 37 V CA -1.060 61.259 62.300 0.031 0.000 1.060 37 V CB 2.177 33.998 31.823 -0.004 0.000 1.164 37 V HN 0.354 nan 8.190 nan 0.000 0.466 38 K N 0.325 120.748 120.400 0.037 0.000 2.156 38 K HA 0.709 5.028 4.320 -0.001 0.000 0.250 38 K C -0.899 175.739 176.600 0.063 0.000 0.955 38 K CA -0.691 55.620 56.287 0.042 0.000 0.855 38 K CB 1.849 34.369 32.500 0.034 0.000 1.101 38 K HN 0.698 nan 8.250 nan 0.000 0.434 39 V N 2.758 122.711 119.914 0.066 0.000 2.617 39 V HA 0.176 4.295 4.120 -0.001 0.000 0.304 39 V C 1.480 177.615 176.094 0.069 0.000 1.040 39 V CA 1.744 64.094 62.300 0.084 0.000 1.149 39 V CB 0.105 31.969 31.823 0.068 0.000 0.914 39 V HN 1.008 nan 8.190 nan 0.000 0.487 40 G N 3.658 112.506 108.800 0.081 0.000 2.258 40 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.233 40 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.233 40 G C -0.037 174.896 174.900 0.055 0.000 1.006 40 G CA 0.014 45.144 45.100 0.050 0.000 0.620 40 G HN 0.682 nan 8.290 nan 0.000 0.511 41 D N 1.592 122.039 120.400 0.079 0.000 2.423 41 D HA 0.485 5.124 4.640 -0.001 0.000 0.238 41 D C 0.524 176.891 176.300 0.110 0.000 1.142 41 D CA 0.891 54.935 54.000 0.073 0.000 0.884 41 D CB 0.868 41.706 40.800 0.064 0.000 1.199 41 D HN 0.161 nan 8.370 nan 0.000 0.438 42 T N 0.847 115.439 114.554 0.063 0.000 2.824 42 T HA 0.464 4.813 4.350 -0.001 0.000 0.280 42 T C -0.109 174.616 174.700 0.041 0.000 0.995 42 T CA -0.682 61.449 62.100 0.052 0.000 1.009 42 T CB 1.358 70.223 68.868 -0.004 0.000 0.955 42 T HN -0.026 nan 8.240 nan 0.000 0.452 43 V N 3.301 123.251 119.914 0.060 0.000 2.459 43 V HA 0.544 4.663 4.120 -0.001 0.000 0.295 43 V C 0.128 176.078 176.094 -0.239 0.000 1.029 43 V CA -0.688 61.530 62.300 -0.137 0.000 0.874 43 V CB 1.956 33.650 31.823 -0.214 0.000 0.985 43 V HN 0.981 nan 8.190 nan 0.000 0.438 44 T N 4.261 118.640 114.554 -0.292 0.000 2.792 44 T HA 0.421 4.770 4.350 -0.001 0.000 0.280 44 T C -0.666 173.907 174.700 -0.211 0.000 0.990 44 T CA -0.309 61.729 62.100 -0.104 0.000 0.960 44 T CB 0.808 69.701 68.868 0.042 0.000 0.939 44 T HN 0.555 nan 8.240 nan 0.000 0.439 45 W N 3.237 124.583 121.300 0.077 0.000 2.376 45 W HA 0.592 5.251 4.660 -0.002 0.000 0.322 45 W C -0.317 176.231 176.519 0.048 0.000 1.160 45 W CA -0.898 56.498 57.345 0.085 0.000 1.218 45 W CB 0.822 30.353 29.460 0.118 0.000 1.205 45 W HN 0.415 nan 8.180 nan 0.000 0.559 46 I N 3.325 124.036 120.570 0.235 0.000 2.503 46 I HA 0.007 4.177 4.170 -0.001 0.000 0.282 46 I C -0.008 176.198 176.117 0.149 0.000 1.059 46 I CA -0.768 60.606 61.300 0.124 0.000 1.081 46 I CB 1.296 39.326 38.000 0.049 0.000 1.210 46 I HN 0.245 nan 8.210 nan 0.000 0.450 47 N N 5.676 124.465 118.700 0.149 0.000 2.438 47 N HA 0.100 4.839 4.740 -0.001 0.000 0.267 47 N C 0.915 176.489 175.510 0.106 0.000 1.222 47 N CA 0.235 53.380 53.050 0.158 0.000 0.930 47 N CB 0.843 39.431 38.487 0.168 0.000 1.083 47 N HN 0.369 nan 8.380 nan 0.000 0.476 48 R N 1.922 122.482 120.500 0.099 0.000 2.173 48 R HA 0.055 4.394 4.340 -0.001 0.000 0.208 48 R C 0.333 176.671 176.300 0.065 0.000 1.035 48 R CA 0.533 56.673 56.100 0.067 0.000 1.004 48 R CB -0.269 30.063 30.300 0.054 0.000 0.917 48 R HN 0.776 nan 8.270 nan 0.000 0.462 49 E N -0.641 119.614 120.200 0.092 0.000 2.284 49 E HA 0.542 4.891 4.350 -0.001 0.000 0.255 49 E C 0.423 177.056 176.600 0.055 0.000 1.052 49 E CA -0.217 56.228 56.400 0.075 0.000 0.904 49 E CB 0.842 30.597 29.700 0.091 0.000 1.217 49 E HN -0.142 nan 8.360 nan 0.000 0.438 50 A N 0.764 123.599 122.820 0.026 0.000 1.872 50 A HA -0.077 4.242 4.320 -0.001 0.000 0.214 50 A C 1.373 178.934 177.584 -0.038 0.000 1.187 50 A CA 0.945 52.982 52.037 -0.001 0.000 0.614 50 A CB -0.517 18.482 19.000 -0.003 0.000 0.826 50 A HN 0.648 nan 8.150 nan 0.000 0.442 51 M N 1.809 121.369 119.600 -0.067 0.000 2.501 51 M HA 0.145 4.625 4.480 -0.001 0.000 0.363 51 M C -2.630 173.447 176.300 -0.372 0.000 1.708 51 M CA -2.506 52.682 55.300 -0.188 0.000 1.078 51 M CB -0.358 32.106 32.600 -0.227 0.000 2.107 51 M HN -0.071 nan 8.290 nan 0.000 0.466 52 P HA 0.045 nan 4.420 nan 0.000 0.264 52 P C -1.162 175.919 177.300 -0.364 0.000 1.183 52 P CA 0.647 63.624 63.100 -0.205 0.000 0.763 52 P CB 0.308 31.943 31.700 -0.108 0.000 0.807 53 H N 1.522 120.621 119.070 0.049 0.000 2.894 53 H HA 0.439 4.994 4.556 -0.002 0.000 0.368 53 H C 0.253 175.567 175.328 -0.023 0.000 1.181 53 H CA -0.434 55.645 56.048 0.052 0.000 1.146 53 H CB 2.164 31.962 29.762 0.060 0.000 1.839 53 H HN 0.468 nan 8.280 nan 0.000 0.557 54 N N -0.369 118.376 118.700 0.074 0.000 3.167 54 N HA 0.390 5.129 4.740 -0.001 0.000 0.323 54 N C -0.927 174.520 175.510 -0.104 0.000 1.478 54 N CA -0.697 52.301 53.050 -0.086 0.000 0.753 54 N CB 0.979 39.343 38.487 -0.206 0.000 1.721 54 N HN 0.308 nan 8.380 nan 0.000 0.618 55 V N -3.310 116.395 119.914 -0.347 0.000 2.604 55 V HA 0.601 4.720 4.120 -0.001 0.000 0.305 55 V C -0.838 175.038 176.094 -0.363 0.000 1.043 55 V CA -0.659 61.349 62.300 -0.486 0.000 0.888 55 V CB 1.120 32.230 31.823 -1.189 0.000 0.995 55 V HN 0.938 nan 8.190 nan 0.000 0.429 56 H N 3.922 122.679 119.070 -0.522 0.000 2.823 56 H HA 0.649 5.204 4.556 -0.002 0.000 0.332 56 H C -1.907 173.212 175.328 -0.348 0.000 0.980 56 H CA -0.961 54.842 56.048 -0.407 0.000 1.286 56 H CB 1.456 30.841 29.762 -0.627 0.000 1.541 56 H HN 0.680 nan 8.280 nan 0.000 0.521 57 F N 5.997 126.150 119.950 0.338 0.000 2.361 57 F HA 0.184 4.710 4.527 -0.001 0.000 0.364 57 F C 0.499 176.483 175.800 0.307 0.000 1.117 57 F CA -0.823 57.349 58.000 0.287 0.000 1.071 57 F CB 0.947 40.073 39.000 0.208 0.000 1.188 57 F HN 0.288 nan 8.300 nan 0.000 0.464 58 V N 1.086 121.188 119.914 0.314 0.000 3.566 58 V HA 0.584 4.703 4.120 -0.001 0.000 0.301 58 V C 0.712 176.940 176.094 0.224 0.000 1.105 58 V CA -1.161 61.269 62.300 0.217 0.000 1.142 58 V CB 0.053 31.920 31.823 0.073 0.000 1.107 58 V HN 0.894 nan 8.190 nan 0.000 0.481 59 A N 1.448 124.369 122.820 0.168 0.000 2.546 59 A HA 0.503 4.822 4.320 -0.001 0.000 0.243 59 A C 1.554 179.211 177.584 0.122 0.000 1.063 59 A CA 0.559 52.675 52.037 0.132 0.000 0.757 59 A CB -0.833 18.226 19.000 0.098 0.000 0.991 59 A HN 2.826 nan 8.150 nan 0.000 0.503 60 G N 0.956 109.825 108.800 0.116 0.000 2.195 60 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.246 60 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.246 60 G C 0.821 175.812 174.900 0.152 0.000 0.984 60 G CA 0.596 45.762 45.100 0.111 0.000 0.633 60 G HN 1.138 nan 8.290 nan 0.000 0.525 61 V N 0.591 120.625 119.914 0.201 0.000 2.278 61 V HA 0.190 4.309 4.120 -0.001 0.000 0.238 61 V C 2.358 178.630 176.094 0.297 0.000 1.039 61 V CA 1.955 64.435 62.300 0.300 0.000 1.017 61 V CB -0.315 31.750 31.823 0.404 0.000 0.657 61 V HN 0.302 nan 8.190 nan 0.000 0.462 62 L N 0.049 121.355 121.223 0.138 0.000 2.685 62 L HA 0.560 4.900 4.340 -0.001 0.000 0.233 62 L C 0.665 177.519 176.870 -0.027 0.000 1.173 62 L CA 0.489 55.287 54.840 -0.069 0.000 0.961 62 L CB -0.167 41.712 42.059 -0.300 0.000 1.217 62 L HN 0.561 nan 8.230 nan 0.000 0.478 63 G N -1.097 107.735 108.800 0.052 0.000 2.359 63 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.303 63 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.303 63 G C -0.008 174.925 174.900 0.056 0.000 1.293 63 G CA -0.697 44.428 45.100 0.042 0.000 0.964 63 G HN -0.125 nan 8.290 nan 0.000 0.531 64 E N -0.117 120.108 120.200 0.042 0.000 2.072 64 E HA -0.077 4.272 4.350 -0.001 0.000 0.218 64 E C 2.010 178.642 176.600 0.053 0.000 1.051 64 E CA 1.970 58.397 56.400 0.044 0.000 0.880 64 E CB -0.914 28.804 29.700 0.030 0.000 0.783 64 E HN 1.350 nan 8.360 nan 0.000 0.473 65 A N 0.529 123.376 122.820 0.045 0.000 2.351 65 A HA 0.509 4.828 4.320 -0.001 0.000 0.257 65 A C 0.196 177.831 177.584 0.086 0.000 1.087 65 A CA 0.286 52.356 52.037 0.055 0.000 0.798 65 A CB 0.365 19.385 19.000 0.033 0.000 1.033 65 A HN 0.238 nan 8.150 nan 0.000 0.488 66 A N 1.122 124.015 122.820 0.121 0.000 2.498 66 A HA 0.411 4.730 4.320 -0.001 0.000 0.239 66 A C 0.178 177.838 177.584 0.127 0.000 1.068 66 A CA -0.116 52.040 52.037 0.198 0.000 0.766 66 A CB -0.099 19.088 19.000 0.311 0.000 1.003 66 A HN 1.183 nan 8.150 nan 0.000 0.497 67 L N 2.897 124.224 121.223 0.172 0.000 2.397 67 L HA 0.276 4.615 4.340 -0.001 0.000 0.263 67 L C 0.472 177.365 176.870 0.038 0.000 1.136 67 L CA -0.285 54.606 54.840 0.086 0.000 1.019 67 L CB -0.048 42.048 42.059 0.062 0.000 1.352 67 L HN 0.776 nan 8.230 nan 0.000 0.420 68 K N 3.843 124.122 120.400 -0.201 0.000 2.183 68 K HA 0.272 4.591 4.320 -0.001 0.000 0.272 68 K C 0.555 176.948 176.600 -0.344 0.000 1.113 68 K CA -0.325 55.636 56.287 -0.544 0.000 0.949 68 K CB 0.463 32.522 32.500 -0.735 0.000 1.365 68 K HN 0.633 nan 8.250 nan 0.000 0.420 69 G N 4.603 113.218 108.800 -0.309 0.000 2.647 69 G HA2 0.027 3.986 3.960 -0.001 0.000 0.234 69 G HA3 0.027 3.986 3.960 -0.001 0.000 0.234 69 G C -2.252 172.368 174.900 -0.467 0.000 1.252 69 G CA -0.962 43.870 45.100 -0.447 0.000 0.846 69 G HN 0.521 nan 8.290 nan 0.000 0.589 70 P HA 0.137 nan 4.420 nan 0.000 0.275 70 P C -0.072 177.039 177.300 -0.316 0.000 1.227 70 P CA -0.614 62.269 63.100 -0.362 0.000 0.781 70 P CB 0.906 32.417 31.700 -0.315 0.000 0.906 71 M N 3.060 122.541 119.600 -0.198 0.000 2.250 71 M HA 0.069 4.549 4.480 -0.001 0.000 0.337 71 M C 0.339 176.575 176.300 -0.106 0.000 1.161 71 M CA 1.236 56.452 55.300 -0.141 0.000 1.088 71 M CB -0.433 32.102 32.600 -0.108 0.000 1.639 71 M HN 0.313 nan 8.290 nan 0.000 0.447 72 M N 4.312 123.874 119.600 -0.064 0.000 2.227 72 M HA 0.342 4.821 4.480 -0.001 0.000 0.335 72 M C -0.071 176.225 176.300 -0.007 0.000 1.053 72 M CA -0.514 54.774 55.300 -0.021 0.000 0.973 72 M CB 1.492 34.108 32.600 0.026 0.000 1.623 72 M HN 0.538 nan 8.290 nan 0.000 0.434 73 K N 1.457 121.851 120.400 -0.010 0.000 2.127 73 K HA 0.311 4.630 4.320 -0.001 0.000 0.240 73 K C -0.168 176.437 176.600 0.009 0.000 1.024 73 K CA -0.732 55.551 56.287 -0.008 0.000 0.918 73 K CB 0.767 33.262 32.500 -0.009 0.000 1.108 73 K HN 0.472 nan 8.250 nan 0.000 0.485 74 K N 1.768 122.175 120.400 0.011 0.000 2.550 74 K HA -0.161 4.159 4.320 -0.001 0.000 0.280 74 K C -0.394 176.216 176.600 0.016 0.000 0.987 74 K CA 0.712 57.012 56.287 0.022 0.000 1.048 74 K CB 0.215 32.725 32.500 0.017 0.000 0.879 74 K HN 0.444 nan 8.250 nan 0.000 0.491 75 E N 1.276 121.488 120.200 0.020 0.000 2.722 75 E HA -0.280 4.069 4.350 -0.001 0.000 0.265 75 E C -0.950 175.636 176.600 -0.024 0.000 1.081 75 E CA 1.107 57.511 56.400 0.005 0.000 0.781 75 E CB -1.098 28.608 29.700 0.009 0.000 1.372 75 E HN 0.688 nan 8.360 nan 0.000 0.423 76 Q N -0.821 118.961 119.800 -0.029 0.000 2.235 76 Q HA 0.714 5.053 4.340 -0.001 0.000 0.256 76 Q C -0.116 175.805 176.000 -0.132 0.000 0.951 76 Q CA -0.123 55.628 55.803 -0.087 0.000 0.890 76 Q CB 2.109 30.821 28.738 -0.043 0.000 1.279 76 Q HN 0.213 nan 8.270 nan 0.000 0.444 77 A N 1.707 124.306 122.820 -0.369 0.000 2.386 77 A HA 0.769 5.088 4.320 -0.001 0.000 0.308 77 A C -1.945 175.432 177.584 -0.344 0.000 1.128 77 A CA -0.453 51.346 52.037 -0.398 0.000 0.789 77 A CB 1.423 20.018 19.000 -0.675 0.000 1.325 77 A HN 0.696 nan 8.150 nan 0.000 0.437 78 Y N 0.082 120.334 120.300 -0.079 0.000 2.482 78 Y HA 0.569 5.119 4.550 -0.001 0.000 0.334 78 Y C -0.755 175.388 175.900 0.405 0.000 1.091 78 Y CA -0.338 57.879 58.100 0.194 0.000 1.027 78 Y CB 1.946 40.476 38.460 0.118 0.000 1.306 78 Y HN 0.669 nan 8.280 nan 0.000 0.446 79 S N 5.558 121.137 115.700 -0.200 0.000 2.536 79 S HA 0.795 5.264 4.470 -0.001 0.000 0.298 79 S C -1.400 173.011 174.600 -0.315 0.000 1.083 79 S CA -0.803 57.361 58.200 -0.060 0.000 0.995 79 S CB 1.528 64.748 63.200 0.034 0.000 1.058 79 S HN 0.581 nan 8.310 nan 0.000 0.488 80 L N 1.706 122.900 121.223 -0.048 0.000 2.386 80 L HA 0.549 4.889 4.340 -0.001 0.000 0.271 80 L C -0.493 176.189 176.870 -0.314 0.000 0.993 80 L CA -0.659 54.011 54.840 -0.283 0.000 0.819 80 L CB 2.298 44.109 42.059 -0.413 0.000 1.294 80 L HN 0.514 nan 8.230 nan 0.000 0.414 81 T N 2.184 116.523 114.554 -0.358 0.000 2.749 81 T HA 0.492 4.841 4.350 -0.001 0.000 0.287 81 T C -0.466 174.034 174.700 -0.334 0.000 0.970 81 T CA -0.203 61.763 62.100 -0.225 0.000 0.980 81 T CB 0.232 69.016 68.868 -0.140 0.000 0.924 81 T HN 0.090 nan 8.240 nan 0.000 0.456 82 F N 2.629 122.531 119.950 -0.080 0.000 2.424 82 F HA 0.292 4.818 4.527 -0.002 0.000 0.356 82 F C 1.894 177.653 175.800 -0.070 0.000 1.110 82 F CA -0.656 57.280 58.000 -0.108 0.000 1.161 82 F CB 1.170 40.128 39.000 -0.071 0.000 1.115 82 F HN 0.602 nan 8.300 nan 0.000 0.507 83 T N -1.510 113.068 114.554 0.039 0.000 3.054 83 T HA 0.201 4.550 4.350 -0.001 0.000 0.255 83 T C 0.071 174.807 174.700 0.059 0.000 1.035 83 T CA -0.221 61.894 62.100 0.025 0.000 0.941 83 T CB -0.072 68.778 68.868 -0.029 0.000 1.026 83 T HN 0.612 nan 8.240 nan 0.000 0.533 84 E N 0.629 120.896 120.200 0.112 0.000 2.311 84 E HA 0.591 4.940 4.350 -0.001 0.000 0.281 84 E C -0.793 175.956 176.600 0.249 0.000 0.905 84 E CA -0.896 55.591 56.400 0.145 0.000 0.778 84 E CB 1.858 31.634 29.700 0.127 0.000 1.240 84 E HN 0.315 nan 8.360 nan 0.000 0.410 85 A N 2.592 125.515 122.820 0.171 0.000 2.555 85 A HA 0.560 4.879 4.320 -0.001 0.000 0.233 85 A C 0.679 178.355 177.584 0.154 0.000 1.060 85 A CA 1.119 53.242 52.037 0.144 0.000 0.759 85 A CB 0.029 19.067 19.000 0.062 0.000 0.995 85 A HN 0.919 nan 8.150 nan 0.000 0.506 86 G N -0.363 108.430 108.800 -0.011 0.000 2.352 86 G HA2 0.463 4.422 3.960 -0.001 0.000 0.302 86 G HA3 0.463 4.422 3.960 -0.001 0.000 0.302 86 G C -0.820 173.645 174.900 -0.725 0.000 1.370 86 G CA -0.199 44.683 45.100 -0.363 0.000 0.918 86 G HN 1.011 nan 8.290 nan 0.000 0.610 87 T N 0.755 114.842 114.554 -0.779 0.000 2.779 87 T HA 0.635 4.984 4.350 -0.001 0.000 0.280 87 T C -1.416 172.897 174.700 -0.644 0.000 0.987 87 T CA 0.001 61.771 62.100 -0.550 0.000 0.966 87 T CB 0.865 69.592 68.868 -0.234 0.000 0.933 87 T HN 0.416 nan 8.240 nan 0.000 0.442 88 Y N 1.692 122.087 120.300 0.158 0.000 2.363 88 Y HA 0.338 4.887 4.550 -0.002 0.000 0.325 88 Y C 0.312 176.483 175.900 0.452 0.000 0.984 88 Y CA -1.303 56.989 58.100 0.320 0.000 1.248 88 Y CB 0.868 39.540 38.460 0.353 0.000 1.116 88 Y HN 0.549 nan 8.280 nan 0.000 0.470 89 D N 2.787 123.454 120.400 0.445 0.000 2.283 89 D HA 0.317 4.956 4.640 -0.001 0.000 0.248 89 D C -0.669 175.750 176.300 0.198 0.000 1.072 89 D CA 0.094 54.242 54.000 0.247 0.000 0.929 89 D CB 1.820 42.679 40.800 0.098 0.000 1.182 89 D HN 0.576 nan 8.370 nan 0.000 0.433 90 Y N -1.823 118.382 120.300 -0.159 0.000 2.638 90 Y HA 0.476 5.025 4.550 -0.001 0.000 0.335 90 Y C -0.715 175.106 175.900 -0.131 0.000 1.155 90 Y CA -1.084 56.744 58.100 -0.452 0.000 1.046 90 Y CB 1.369 39.058 38.460 -1.285 0.000 1.303 90 Y HN 0.437 nan 8.280 nan 0.000 0.460 91 H N -0.101 118.916 119.070 -0.090 0.000 2.931 91 H HA 0.609 5.164 4.556 -0.002 0.000 0.331 91 H C -1.341 174.079 175.328 0.154 0.000 1.273 91 H CA -1.438 54.618 56.048 0.012 0.000 1.171 91 H CB 1.589 31.303 29.762 -0.081 0.000 1.898 91 H HN 1.049 nan 8.280 nan 0.000 0.562 92 C N 2.433 121.778 119.300 0.074 0.000 2.285 92 C HA 0.253 4.712 4.460 -0.001 0.000 0.335 92 C C 1.813 176.739 174.990 -0.107 0.000 1.267 92 C CA 0.328 59.332 59.018 -0.023 0.000 1.762 92 C CB -0.658 27.118 27.740 0.060 0.000 2.365 92 C HN 0.884 nan 8.230 nan 0.000 0.527 93 T N 6.218 120.669 114.554 -0.172 0.000 2.597 93 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 93 T C -0.524 174.131 174.700 -0.076 0.000 1.053 93 T CA 2.525 64.608 62.100 -0.027 0.000 1.165 93 T CB -1.049 67.817 68.868 -0.002 0.000 0.863 93 T HN 0.804 nan 8.240 nan 0.000 0.427 94 P HA -0.058 nan 4.420 nan 0.000 0.221 94 P C -0.221 176.752 177.300 -0.545 0.000 1.150 94 P CA 1.279 64.086 63.100 -0.489 0.000 0.800 94 P CB -0.158 31.025 31.700 -0.862 0.000 0.787 95 H N -0.945 118.072 119.070 -0.090 0.000 2.348 95 H HA 0.444 4.999 4.556 -0.001 0.000 0.232 95 H C 1.419 176.439 175.328 -0.513 0.000 1.419 95 H CA -0.449 55.385 56.048 -0.356 0.000 1.416 95 H CB 0.310 29.778 29.762 -0.490 0.000 1.510 95 H HN -0.024 nan 8.280 nan 0.000 0.507 96 G N 0.858 109.595 108.800 -0.105 0.000 2.679 96 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.212 96 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.212 96 G C 1.104 175.992 174.900 -0.020 0.000 1.137 96 G CA 0.170 45.277 45.100 0.012 0.000 0.787 96 G HN 0.603 nan 8.290 nan 0.000 0.534 97 F N -0.432 119.566 119.950 0.079 0.000 2.604 97 F HA 0.403 4.929 4.527 -0.001 0.000 0.298 97 F C 1.238 177.058 175.800 0.032 0.000 1.131 97 F CA -0.573 57.450 58.000 0.039 0.000 1.457 97 F CB -0.347 38.668 39.000 0.026 0.000 1.095 97 F HN -0.094 nan 8.300 nan 0.000 0.574 98 M N 2.917 122.283 119.600 -0.390 0.000 2.143 98 M HA 0.332 4.811 4.480 -0.001 0.000 0.348 98 M C -0.423 175.898 176.300 0.035 0.000 1.375 98 M CA 0.226 55.382 55.300 -0.240 0.000 1.124 98 M CB 0.612 32.895 32.600 -0.527 0.000 1.669 98 M HN -0.038 nan 8.290 nan 0.000 0.469 99 R N 2.018 122.581 120.500 0.105 0.000 2.686 99 R HA 0.859 5.198 4.340 -0.001 0.000 0.286 99 R C -0.349 175.924 176.300 -0.045 0.000 0.969 99 R CA -0.746 55.371 56.100 0.029 0.000 0.898 99 R CB 2.086 32.375 30.300 -0.018 0.000 1.183 99 R HN 0.900 nan 8.270 nan 0.000 0.456 100 G N 0.652 109.040 108.800 -0.687 0.000 2.708 100 G HA2 0.639 4.598 3.960 -0.001 0.000 0.289 100 G HA3 0.639 4.598 3.960 -0.001 0.000 0.289 100 G C -1.484 172.952 174.900 -0.774 0.000 1.416 100 G CA -0.729 43.895 45.100 -0.794 0.000 0.829 100 G HN 0.467 nan 8.290 nan 0.000 0.480 101 K N -1.312 118.997 120.400 -0.153 0.000 2.532 101 K HA 0.725 5.044 4.320 -0.001 0.000 0.265 101 K C -1.873 174.929 176.600 0.337 0.000 0.948 101 K CA -0.877 55.508 56.287 0.162 0.000 0.842 101 K CB 2.466 35.017 32.500 0.086 0.000 1.392 101 K HN 0.363 nan 8.250 nan 0.000 0.436 102 V N 1.911 122.051 119.914 0.376 0.000 2.444 102 V HA 0.284 4.403 4.120 -0.001 0.000 0.294 102 V C -0.666 175.480 176.094 0.087 0.000 1.022 102 V CA -0.898 61.500 62.300 0.164 0.000 0.850 102 V CB 1.642 33.420 31.823 -0.075 0.000 0.992 102 V HN 0.592 nan 8.190 nan 0.000 0.426 103 V N 5.905 125.858 119.914 0.065 0.000 2.350 103 V HA 0.387 4.506 4.120 -0.001 0.000 0.276 103 V C -0.025 176.052 176.094 -0.027 0.000 1.028 103 V CA -0.497 61.793 62.300 -0.017 0.000 0.860 103 V CB 1.617 33.404 31.823 -0.059 0.000 0.990 103 V HN 0.617 nan 8.190 nan 0.000 0.453 104 V N 5.722 125.630 119.914 -0.010 0.000 2.347 104 V HA 0.540 4.659 4.120 -0.001 0.000 0.280 104 V C 0.076 176.184 176.094 0.024 0.000 1.021 104 V CA -0.430 61.894 62.300 0.040 0.000 0.847 104 V CB 1.296 33.227 31.823 0.180 0.000 0.990 104 V HN 1.093 nan 8.190 nan 0.000 0.444 105 E N 0.000 120.206 120.200 0.009 0.000 2.725 105 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 105 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 105 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440