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 1xlo_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLSCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 1.235 121.621 120.400 -0.022 0.000 2.185 2 K HA 0.693 5.018 4.320 0.008 0.000 0.271 2 K C -0.722 175.811 176.600 -0.111 0.000 1.013 2 K CA -0.629 55.630 56.287 -0.045 0.000 0.943 2 K CB 1.600 34.080 32.500 -0.033 0.000 0.998 2 K HN 0.342 nan 8.250 nan 0.000 0.468 3 V N 2.705 122.536 119.914 -0.138 0.000 2.808 3 V HA 0.391 4.516 4.120 0.008 0.000 0.308 3 V C -1.486 174.442 176.094 -0.275 0.000 1.099 3 V CA -0.740 61.388 62.300 -0.287 0.000 0.920 3 V CB 2.138 33.738 31.823 -0.371 0.000 1.014 3 V HN 0.450 nan 8.190 nan 0.000 0.425 4 V N 7.364 127.072 119.914 -0.343 0.000 2.384 4 V HA 0.499 4.624 4.120 0.008 0.000 0.287 4 V C -1.084 174.838 176.094 -0.286 0.000 1.020 4 V CA -0.554 61.621 62.300 -0.208 0.000 0.850 4 V CB 1.371 33.111 31.823 -0.138 0.000 0.987 4 V HN 0.824 nan 8.190 nan 0.000 0.436 5 Y N 3.366 123.613 120.300 -0.089 0.000 2.341 5 Y HA 0.523 5.077 4.550 0.008 0.000 0.340 5 Y C 0.206 176.058 175.900 -0.080 0.000 0.997 5 Y CA -0.725 57.317 58.100 -0.096 0.000 1.149 5 Y CB 1.662 40.054 38.460 -0.114 0.000 1.171 5 Y HN 0.376 nan 8.280 nan 0.000 0.494 6 V N 3.966 123.912 119.914 0.053 0.000 2.311 6 V HA 0.249 4.374 4.120 0.008 0.000 0.275 6 V C 0.176 176.290 176.094 0.034 0.000 1.022 6 V CA -0.754 61.564 62.300 0.030 0.000 0.830 6 V CB 0.759 32.587 31.823 0.008 0.000 1.012 6 V HN 0.844 nan 8.190 nan 0.000 0.452 7 S N 2.030 117.743 115.700 0.022 0.000 2.587 7 S HA 0.023 4.498 4.470 0.008 0.000 0.260 7 S C 1.350 175.998 174.600 0.080 0.000 1.353 7 S CA -0.027 58.191 58.200 0.029 0.000 0.995 7 S CB 0.367 63.584 63.200 0.029 0.000 0.912 7 S HN 0.936 nan 8.310 nan 0.000 0.568 8 H N 1.625 120.712 119.070 0.028 0.000 2.387 8 H HA -0.111 4.450 4.556 0.008 0.000 0.299 8 H C 1.088 176.442 175.328 0.044 0.000 1.099 8 H CA 2.079 58.154 56.048 0.045 0.000 1.315 8 H CB -0.182 29.612 29.762 0.054 0.000 1.380 8 H HN 0.636 nan 8.280 nan 0.000 0.513 9 D N -0.803 119.616 120.400 0.033 0.000 2.504 9 D HA 0.089 4.734 4.640 0.008 0.000 0.243 9 D C 1.584 177.868 176.300 -0.028 0.000 1.203 9 D CA 0.581 54.569 54.000 -0.019 0.000 0.847 9 D CB -1.024 39.812 40.800 0.060 0.000 0.973 9 D HN 0.569 nan 8.370 nan 0.000 0.490 10 G N -0.116 108.654 108.800 -0.050 0.000 2.228 10 G HA2 -0.335 3.630 3.960 0.008 0.000 0.270 10 G HA3 -0.335 3.630 3.960 0.008 0.000 0.270 10 G C 0.565 175.464 174.900 -0.001 0.000 0.976 10 G CA 0.672 45.754 45.100 -0.030 0.000 0.636 10 G HN 0.495 nan 8.290 nan 0.000 0.542 11 T N 1.877 116.442 114.554 0.018 0.000 2.829 11 T HA 0.360 4.714 4.350 0.008 0.000 0.293 11 T C 0.795 175.510 174.700 0.025 0.000 0.970 11 T CA 0.219 62.336 62.100 0.029 0.000 1.168 11 T CB 0.583 69.483 68.868 0.053 0.000 0.911 11 T HN 0.388 nan 8.240 nan 0.000 0.535 12 R N 3.138 123.651 120.500 0.022 0.000 2.265 12 R HA 0.426 4.771 4.340 0.008 0.000 0.319 12 R C -0.012 176.307 176.300 0.032 0.000 1.006 12 R CA -0.543 55.570 56.100 0.022 0.000 0.880 12 R CB 1.024 31.331 30.300 0.011 0.000 1.077 12 R HN 0.512 nan 8.270 nan 0.000 0.454 13 R N 2.005 122.536 120.500 0.051 0.000 2.467 13 R HA 0.130 4.474 4.340 0.008 0.000 0.299 13 R C -0.942 175.416 176.300 0.096 0.000 1.120 13 R CA -0.479 55.660 56.100 0.066 0.000 0.940 13 R CB 1.897 32.232 30.300 0.059 0.000 1.161 13 R HN 0.532 nan 8.270 nan 0.000 0.506 14 E N 4.942 125.175 120.200 0.054 0.000 2.200 14 E HA 0.315 4.670 4.350 0.008 0.000 0.283 14 E C -0.915 175.716 176.600 0.052 0.000 1.015 14 E CA -0.452 55.970 56.400 0.037 0.000 0.819 14 E CB 0.780 30.483 29.700 0.006 0.000 1.081 14 E HN 0.403 nan 8.360 nan 0.000 0.397 15 L N 3.510 124.775 121.223 0.070 0.000 2.386 15 L HA 0.392 4.737 4.340 0.008 0.000 0.271 15 L C -0.541 176.352 176.870 0.038 0.000 0.993 15 L CA -1.172 53.710 54.840 0.070 0.000 0.819 15 L CB 1.830 43.966 42.059 0.129 0.000 1.294 15 L HN 0.523 nan 8.230 nan 0.000 0.414 16 D N 2.914 123.330 120.400 0.026 0.000 2.396 16 D HA 0.409 5.054 4.640 0.008 0.000 0.225 16 D C -0.605 175.707 176.300 0.020 0.000 1.121 16 D CA -0.177 53.831 54.000 0.014 0.000 0.853 16 D CB 1.460 42.266 40.800 0.011 0.000 1.043 16 D HN 0.303 nan 8.370 nan 0.000 0.500 17 V N 1.006 120.932 119.914 0.019 0.000 2.994 17 V HA 0.904 5.029 4.120 0.008 0.000 0.318 17 V C 0.237 176.340 176.094 0.014 0.000 1.085 17 V CA -1.185 61.129 62.300 0.022 0.000 0.998 17 V CB 1.245 33.090 31.823 0.037 0.000 1.063 17 V HN 0.571 nan 8.190 nan 0.000 0.447 18 A N 1.734 124.562 122.820 0.014 0.000 2.440 18 A HA 0.353 4.678 4.320 0.008 0.000 0.251 18 A C 0.135 177.725 177.584 0.010 0.000 1.089 18 A CA -0.261 51.782 52.037 0.011 0.000 0.779 18 A CB -0.446 18.560 19.000 0.010 0.000 1.022 18 A HN 0.938 nan 8.150 nan 0.000 0.492 19 D N 1.083 121.488 120.400 0.008 0.000 2.455 19 D HA 0.375 5.020 4.640 0.008 0.000 0.241 19 D C 1.280 177.585 176.300 0.008 0.000 1.138 19 D CA 1.929 55.934 54.000 0.008 0.000 0.877 19 D CB 1.082 41.887 40.800 0.008 0.000 1.187 19 D HN 0.990 nan 8.370 nan 0.000 0.451 20 G N 0.986 109.791 108.800 0.008 0.000 2.307 20 G HA2 -0.234 3.730 3.960 0.008 0.000 0.210 20 G HA3 -0.234 3.730 3.960 0.008 0.000 0.210 20 G C 0.271 175.176 174.900 0.008 0.000 1.005 20 G CA -0.108 44.996 45.100 0.007 0.000 0.634 20 G HN 0.512 nan 8.290 nan 0.000 0.496 21 V N 2.947 122.867 119.914 0.010 0.000 2.686 21 V HA 0.554 4.679 4.120 0.008 0.000 0.295 21 V C 1.270 177.372 176.094 0.015 0.000 1.055 21 V CA 0.200 62.508 62.300 0.013 0.000 1.050 21 V CB 1.447 33.281 31.823 0.017 0.000 0.984 21 V HN 1.045 nan 8.190 nan 0.000 0.482 22 S N 4.737 120.446 115.700 0.015 0.000 2.603 22 S HA 0.353 4.828 4.470 0.008 0.000 0.268 22 S C 0.928 175.549 174.600 0.035 0.000 1.317 22 S CA -0.627 57.583 58.200 0.016 0.000 1.012 22 S CB 0.653 63.859 63.200 0.010 0.000 0.926 22 S HN 0.521 nan 8.310 nan 0.000 0.539 23 L N 1.250 122.496 121.223 0.038 0.000 2.191 23 L HA -0.098 4.247 4.340 0.008 0.000 0.212 23 L C 2.729 179.685 176.870 0.144 0.000 1.103 23 L CA 1.012 55.910 54.840 0.097 0.000 0.769 23 L CB -0.559 41.515 42.059 0.026 0.000 0.908 23 L HN 0.759 nan 8.230 nan 0.000 0.438 24 M N 0.169 119.804 119.600 0.060 0.000 2.077 24 M HA -0.232 4.253 4.480 0.008 0.000 0.261 24 M C 2.221 178.520 176.300 -0.002 0.000 1.070 24 M CA 1.967 57.279 55.300 0.020 0.000 1.125 24 M CB -0.471 32.126 32.600 -0.006 0.000 1.339 24 M HN 0.195 nan 8.290 nan 0.000 0.409 25 Q N 0.422 120.226 119.800 0.007 0.000 2.084 25 Q HA -0.042 4.303 4.340 0.008 0.000 0.202 25 Q C 1.970 177.965 176.000 -0.008 0.000 0.978 25 Q CA 2.780 58.581 55.803 -0.003 0.000 0.844 25 Q CB -0.721 28.020 28.738 0.005 0.000 0.898 25 Q HN 0.599 nan 8.270 nan 0.000 0.426 26 A N 0.124 122.959 122.820 0.024 0.000 1.940 26 A HA -0.088 4.236 4.320 0.008 0.000 0.219 26 A C 2.244 179.784 177.584 -0.073 0.000 1.176 26 A CA 2.018 54.072 52.037 0.029 0.000 0.631 26 A CB -1.122 17.953 19.000 0.126 0.000 0.814 26 A HN 0.507 nan 8.150 nan 0.000 0.446 27 A N -0.058 122.666 122.820 -0.160 0.000 1.841 27 A HA 0.003 4.328 4.320 0.008 0.000 0.214 27 A C 2.327 179.761 177.584 -0.250 0.000 1.195 27 A CA 2.274 54.048 52.037 -0.438 0.000 0.611 27 A CB -1.357 17.334 19.000 -0.517 0.000 0.835 27 A HN 1.158 nan 8.150 nan 0.000 0.443 28 V N -2.477 117.352 119.914 -0.141 0.000 2.594 28 V HA -0.135 3.990 4.120 0.008 0.000 0.253 28 V C 1.977 178.037 176.094 -0.056 0.000 1.069 28 V CA 2.540 64.791 62.300 -0.082 0.000 1.082 28 V CB -0.945 30.852 31.823 -0.044 0.000 0.680 28 V HN 0.333 nan 8.190 nan 0.000 0.469 29 S N 0.929 116.595 115.700 -0.056 0.000 2.496 29 S HA 0.107 4.582 4.470 0.008 0.000 0.224 29 S C 1.204 175.781 174.600 -0.039 0.000 0.996 29 S CA 0.756 58.936 58.200 -0.034 0.000 0.927 29 S CB -0.358 62.829 63.200 -0.021 0.000 0.774 29 S HN 0.754 nan 8.310 nan 0.000 0.524 30 N N 0.659 119.317 118.700 -0.071 0.000 2.480 30 N HA 0.228 4.973 4.740 0.008 0.000 0.281 30 N C 0.621 176.086 175.510 -0.074 0.000 1.381 30 N CA 0.346 53.357 53.050 -0.066 0.000 0.903 30 N CB 1.063 39.508 38.487 -0.069 0.000 1.274 30 N HN 0.384 nan 8.380 nan 0.000 0.505 31 G N 1.085 109.855 108.800 -0.050 0.000 2.179 31 G HA2 -0.236 3.729 3.960 0.008 0.000 0.257 31 G HA3 -0.236 3.729 3.960 0.008 0.000 0.257 31 G C 0.120 174.998 174.900 -0.036 0.000 1.010 31 G CA -0.273 44.826 45.100 -0.001 0.000 0.736 31 G HN 0.327 nan 8.290 nan 0.000 0.513 32 I N 2.341 122.789 120.570 -0.203 0.000 2.191 32 I HA 0.174 4.348 4.170 0.008 0.000 0.289 32 I C 1.833 177.727 176.117 -0.371 0.000 1.141 32 I CA -0.929 60.125 61.300 -0.410 0.000 1.430 32 I CB -1.542 36.069 38.000 -0.648 0.000 1.497 32 I HN 0.400 nan 8.210 nan 0.000 0.636 33 Y N 2.743 122.991 120.300 -0.087 0.000 2.241 33 Y HA -0.256 4.298 4.550 0.007 0.000 0.286 33 Y C 1.592 177.469 175.900 -0.039 0.000 1.166 33 Y CA 1.300 59.372 58.100 -0.046 0.000 1.203 33 Y CB -1.090 37.358 38.460 -0.020 0.000 0.977 33 Y HN 0.475 nan 8.280 nan 0.000 0.529 34 D N 0.820 120.945 120.400 -0.457 0.000 2.378 34 D HA -0.028 4.617 4.640 0.008 0.000 0.227 34 D C 0.180 176.389 176.300 -0.152 0.000 1.012 34 D CA 0.506 54.394 54.000 -0.186 0.000 0.905 34 D CB -0.378 40.273 40.800 -0.248 0.000 0.895 34 D HN 0.494 nan 8.370 nan 0.000 0.532 35 I N 0.796 121.264 120.570 -0.171 0.000 2.382 35 I HA 0.066 4.241 4.170 0.008 0.000 0.286 35 I C 0.836 176.891 176.117 -0.104 0.000 1.002 35 I CA -0.722 60.491 61.300 -0.145 0.000 1.135 35 I CB 2.551 40.459 38.000 -0.153 0.000 1.288 35 I HN -0.300 nan 8.210 nan 0.000 0.448 36 V N 4.319 124.163 119.914 -0.117 0.000 2.426 36 V HA 0.087 4.212 4.120 0.008 0.000 0.242 36 V C 1.551 177.612 176.094 -0.055 0.000 1.036 36 V CA 1.098 63.359 62.300 -0.066 0.000 1.044 36 V CB -0.562 31.184 31.823 -0.128 0.000 0.688 36 V HN 1.105 nan 8.190 nan 0.000 0.462 37 G N 1.230 109.968 108.800 -0.104 0.000 2.295 37 G HA2 -0.359 3.606 3.960 0.008 0.000 0.287 37 G HA3 -0.359 3.606 3.960 0.008 0.000 0.287 37 G C 0.448 175.333 174.900 -0.025 0.000 1.055 37 G CA 0.894 45.955 45.100 -0.065 0.000 0.922 37 G HN 0.521 nan 8.290 nan 0.000 0.503 38 D N -0.558 119.826 120.400 -0.028 0.000 2.133 38 D HA -0.199 4.446 4.640 0.008 0.000 0.192 38 D C 2.708 179.046 176.300 0.064 0.000 1.001 38 D CA 2.453 56.500 54.000 0.079 0.000 0.844 38 D CB -0.456 40.453 40.800 0.180 0.000 0.944 38 D HN 0.956 nan 8.370 nan 0.000 0.447 39 C N -1.505 117.810 119.300 0.025 0.000 2.491 39 C HA 0.522 4.987 4.460 0.008 0.000 0.277 39 C C 2.042 177.041 174.990 0.016 0.000 1.455 39 C CA 0.443 59.476 59.018 0.025 0.000 1.758 39 C CB -0.795 26.951 27.740 0.010 0.000 1.745 39 C HN 0.518 nan 8.230 nan 0.000 0.558 40 G N -0.116 108.689 108.800 0.009 0.000 2.175 40 G HA2 0.267 4.232 3.960 0.008 0.000 0.244 40 G HA3 0.267 4.232 3.960 0.008 0.000 0.244 40 G C 0.997 175.896 174.900 -0.001 0.000 0.982 40 G CA 0.529 45.633 45.100 0.007 0.000 0.641 40 G HN 2.231 nan 8.290 nan 0.000 0.527 41 G N -1.109 107.686 108.800 -0.008 0.000 2.167 41 G HA2 0.161 4.126 3.960 0.008 0.000 0.194 41 G HA3 0.161 4.126 3.960 0.008 0.000 0.194 41 G C 0.778 175.673 174.900 -0.008 0.000 1.027 41 G CA 1.237 46.331 45.100 -0.010 0.000 0.717 41 G HN 2.226 nan 8.290 nan 0.000 0.501 42 S N -0.949 114.747 115.700 -0.007 0.000 2.575 42 S HA 0.619 5.094 4.470 0.008 0.000 0.237 42 S C 1.419 176.013 174.600 -0.010 0.000 0.975 42 S CA 1.067 59.264 58.200 -0.005 0.000 0.960 42 S CB 0.657 63.857 63.200 -0.001 0.000 0.822 42 S HN 2.275 nan 8.310 nan 0.000 0.472 43 A N 0.201 123.011 122.820 -0.017 0.000 2.610 43 A HA -0.137 4.187 4.320 0.008 0.000 0.299 43 A C 0.961 178.532 177.584 -0.022 0.000 1.487 43 A CA 0.815 52.838 52.037 -0.023 0.000 0.743 43 A CB -2.360 16.629 19.000 -0.019 0.000 1.070 43 A HN 0.749 nan 8.150 nan 0.000 0.439 44 S N -2.421 113.267 115.700 -0.020 0.000 2.780 44 S HA 0.217 4.691 4.470 0.008 0.000 0.248 44 S C 1.161 175.754 174.600 -0.012 0.000 1.036 44 S CA 0.515 58.709 58.200 -0.011 0.000 1.061 44 S CB 0.237 63.438 63.200 0.001 0.000 1.037 44 S HN 1.748 nan 8.310 nan 0.000 0.584 45 C N -1.036 118.243 119.300 -0.036 0.000 3.913 45 C HA 0.777 5.242 4.460 0.008 0.000 0.535 45 C C 1.412 176.333 174.990 -0.114 0.000 1.470 45 C CA 0.322 59.309 59.018 -0.052 0.000 2.358 45 C CB -0.332 27.377 27.740 -0.053 0.000 3.527 45 C HN 0.741 nan 8.230 nan 0.000 0.611 46 A N 1.675 124.421 122.820 -0.123 0.000 2.905 46 A HA -0.176 4.148 4.320 0.008 0.000 0.260 46 A C 0.992 178.448 177.584 -0.213 0.000 1.398 46 A CA 1.600 53.546 52.037 -0.151 0.000 0.840 46 A CB -2.772 16.143 19.000 -0.142 0.000 1.059 46 A HN 1.783 nan 8.150 nan 0.000 0.647 47 T N -3.659 110.724 114.554 -0.285 0.000 3.223 47 T HA 0.349 4.704 4.350 0.008 0.000 0.259 47 T C 0.917 175.456 174.700 -0.267 0.000 1.015 47 T CA 0.695 62.540 62.100 -0.425 0.000 0.908 47 T CB -0.912 67.481 68.868 -0.792 0.000 1.054 47 T HN 1.738 nan 8.240 nan 0.000 0.567 48 C N -0.364 118.843 119.300 -0.155 0.000 3.098 48 C HA 0.436 4.901 4.460 0.008 0.000 0.265 48 C C 0.765 175.724 174.990 -0.052 0.000 1.572 48 C CA -1.341 57.616 59.018 -0.101 0.000 1.788 48 C CB -2.268 25.429 27.740 -0.073 0.000 2.982 48 C HN 0.723 nan 8.230 nan 0.000 0.532 49 H N 1.732 120.684 119.070 -0.196 0.000 3.034 49 H HA 0.397 4.957 4.556 0.008 0.000 0.324 49 H C -0.111 175.042 175.328 -0.291 0.000 1.015 49 H CA 1.352 57.264 56.048 -0.228 0.000 1.429 49 H CB 0.906 30.521 29.762 -0.245 0.000 1.429 49 H HN 0.616 nan 8.280 nan 0.000 0.585 50 V N 2.965 122.717 119.914 -0.271 0.000 3.188 50 V HA 0.368 4.492 4.120 0.008 0.000 0.305 50 V C -1.759 174.069 176.094 -0.443 0.000 1.232 50 V CA -1.131 60.894 62.300 -0.458 0.000 1.043 50 V CB 1.713 33.435 31.823 -0.169 0.000 1.068 50 V HN 0.687 nan 8.190 nan 0.000 0.439 51 Y N 0.848 121.086 120.300 -0.104 0.000 2.334 51 Y HA 0.683 5.239 4.550 0.010 0.000 0.336 51 Y C 0.243 176.123 175.900 -0.034 0.000 0.960 51 Y CA -1.084 56.990 58.100 -0.044 0.000 1.164 51 Y CB 1.983 40.412 38.460 -0.052 0.000 1.155 51 Y HN 0.548 nan 8.280 nan 0.000 0.478 52 V N 3.536 123.528 119.914 0.131 0.000 2.508 52 V HA -0.026 4.099 4.120 0.008 0.000 0.281 52 V C 0.316 176.464 176.094 0.091 0.000 1.041 52 V CA -0.723 61.617 62.300 0.067 0.000 1.016 52 V CB 0.689 32.551 31.823 0.066 0.000 0.984 52 V HN 0.766 nan 8.190 nan 0.000 0.478 53 N N 4.087 122.828 118.700 0.068 0.000 2.293 53 N HA -0.084 4.661 4.740 0.008 0.000 0.253 53 N C 1.210 176.815 175.510 0.159 0.000 1.248 53 N CA 0.172 53.289 53.050 0.111 0.000 0.845 53 N CB 0.554 39.122 38.487 0.134 0.000 1.073 53 N HN 0.619 nan 8.380 nan 0.000 0.464 54 E N 2.526 122.789 120.200 0.105 0.000 2.267 54 E HA -0.188 4.167 4.350 0.008 0.000 0.197 54 E C 1.214 177.852 176.600 0.064 0.000 0.998 54 E CA 1.070 57.514 56.400 0.074 0.000 0.830 54 E CB -0.284 29.438 29.700 0.038 0.000 0.751 54 E HN 0.707 nan 8.360 nan 0.000 0.491 55 A N -0.841 122.035 122.820 0.093 0.000 2.206 55 A HA 0.016 4.341 4.320 0.008 0.000 0.211 55 A C 1.312 178.759 177.584 -0.229 0.000 1.158 55 A CA 0.387 52.394 52.037 -0.050 0.000 0.761 55 A CB -0.181 18.785 19.000 -0.058 0.000 0.801 55 A HN 0.117 nan 8.150 nan 0.000 0.473 56 F N -1.044 118.898 119.950 -0.012 0.000 2.746 56 F HA 0.049 4.581 4.527 0.008 0.000 0.313 56 F C 2.379 178.173 175.800 -0.009 0.000 1.095 56 F CA 0.887 58.878 58.000 -0.015 0.000 1.224 56 F CB -0.181 38.804 39.000 -0.024 0.000 1.060 56 F HN 0.215 nan 8.300 nan 0.000 0.584 57 T N -2.610 112.030 114.554 0.145 0.000 2.869 57 T HA -0.256 4.099 4.350 0.008 0.000 0.270 57 T C 1.416 176.148 174.700 0.053 0.000 1.082 57 T CA 1.994 64.148 62.100 0.091 0.000 1.123 57 T CB -0.329 68.580 68.868 0.068 0.000 0.856 57 T HN 0.194 nan 8.240 nan 0.000 0.499 58 D N 0.570 120.984 120.400 0.024 0.000 2.346 58 D HA 0.137 4.781 4.640 0.008 0.000 0.206 58 D C 2.084 178.382 176.300 -0.003 0.000 1.001 58 D CA 0.396 54.395 54.000 -0.001 0.000 0.871 58 D CB 0.083 40.866 40.800 -0.029 0.000 0.943 58 D HN 0.366 nan 8.370 nan 0.000 0.518 59 K N -0.481 119.924 120.400 0.009 0.000 2.262 59 K HA 0.120 4.445 4.320 0.008 0.000 0.200 59 K C 0.158 176.795 176.600 0.061 0.000 1.049 59 K CA 0.158 56.458 56.287 0.022 0.000 0.979 59 K CB 0.874 33.388 32.500 0.023 0.000 0.773 59 K HN -0.016 nan 8.250 nan 0.000 0.474 60 V N 3.632 123.594 119.914 0.080 0.000 2.614 60 V HA 0.086 4.211 4.120 0.008 0.000 0.291 60 V C -2.203 173.913 176.094 0.038 0.000 1.049 60 V CA -1.685 60.653 62.300 0.063 0.000 1.038 60 V CB 0.654 32.515 31.823 0.065 0.000 0.980 60 V HN 0.084 nan 8.190 nan 0.000 0.481 61 P HA 0.151 nan 4.420 nan 0.000 0.265 61 P C -0.212 177.099 177.300 0.018 0.000 1.193 61 P CA 0.115 63.226 63.100 0.019 0.000 0.765 61 P CB 0.369 32.078 31.700 0.015 0.000 0.823 62 A N 3.482 126.311 122.820 0.015 0.000 2.540 62 A HA 0.384 4.709 4.320 0.008 0.000 0.239 62 A C 0.712 178.303 177.584 0.011 0.000 1.061 62 A CA 0.167 52.213 52.037 0.014 0.000 0.758 62 A CB -0.378 18.628 19.000 0.010 0.000 0.991 62 A HN 0.631 nan 8.150 nan 0.000 0.502 63 A N 2.938 125.765 122.820 0.012 0.000 2.445 63 A HA 0.464 4.788 4.320 0.008 0.000 0.242 63 A C 0.579 178.165 177.584 0.004 0.000 1.075 63 A CA 0.039 52.080 52.037 0.007 0.000 0.777 63 A CB -0.223 18.781 19.000 0.007 0.000 1.013 63 A HN 1.176 nan 8.150 nan 0.000 0.493 64 N N 0.233 118.933 118.700 0.001 0.000 2.491 64 N HA 0.275 5.020 4.740 0.008 0.000 0.279 64 N C 0.599 176.107 175.510 -0.003 0.000 1.236 64 N CA -0.066 52.984 53.050 -0.001 0.000 0.982 64 N CB 0.255 38.742 38.487 -0.001 0.000 1.194 64 N HN 0.608 nan 8.380 nan 0.000 0.582 65 E N 0.147 120.345 120.200 -0.003 0.000 2.086 65 E HA -0.302 4.053 4.350 0.008 0.000 0.200 65 E C 1.802 178.397 176.600 -0.008 0.000 1.012 65 E CA 1.682 58.078 56.400 -0.005 0.000 0.812 65 E CB -0.172 29.526 29.700 -0.004 0.000 0.743 65 E HN 0.612 nan 8.360 nan 0.000 0.453 66 R N 0.902 121.397 120.500 -0.008 0.000 2.094 66 R HA -0.190 4.155 4.340 0.008 0.000 0.239 66 R C 2.364 178.654 176.300 -0.017 0.000 1.137 66 R CA 2.361 58.454 56.100 -0.011 0.000 0.943 66 R CB -0.778 29.517 30.300 -0.009 0.000 0.850 66 R HN 0.452 nan 8.270 nan 0.000 0.433 67 E N -0.358 119.832 120.200 -0.017 0.000 2.038 67 E HA -0.190 4.165 4.350 0.008 0.000 0.195 67 E C 1.877 178.459 176.600 -0.030 0.000 1.000 67 E CA 1.641 58.027 56.400 -0.023 0.000 0.803 67 E CB -0.087 29.603 29.700 -0.016 0.000 0.750 67 E HN 0.317 nan 8.360 nan 0.000 0.448 68 I N 1.203 121.761 120.570 -0.021 0.000 2.163 68 I HA -0.203 3.972 4.170 0.008 0.000 0.243 68 I C 2.573 178.673 176.117 -0.028 0.000 1.085 68 I CA 1.678 62.965 61.300 -0.021 0.000 1.347 68 I CB -1.826 36.168 38.000 -0.011 0.000 1.044 68 I HN 0.314 nan 8.210 nan 0.000 0.408 69 G N 0.538 109.324 108.800 -0.023 0.000 2.421 69 G HA2 -0.242 3.723 3.960 0.008 0.000 0.216 69 G HA3 -0.242 3.723 3.960 0.008 0.000 0.216 69 G C 1.609 176.489 174.900 -0.033 0.000 1.171 69 G CA 0.489 45.576 45.100 -0.023 0.000 0.775 69 G HN 0.155 nan 8.290 nan 0.000 0.543 70 M N 0.271 119.847 119.600 -0.039 0.000 2.159 70 M HA 0.093 4.578 4.480 0.008 0.000 0.263 70 M C 2.630 178.880 176.300 -0.083 0.000 1.063 70 M CA 0.832 56.101 55.300 -0.053 0.000 1.110 70 M CB -1.129 31.439 32.600 -0.053 0.000 1.374 70 M HN 0.187 nan 8.290 nan 0.000 0.411 71 L N -0.075 121.090 121.223 -0.096 0.000 2.191 71 L HA -0.189 4.156 4.340 0.008 0.000 0.212 71 L C 2.222 179.013 176.870 -0.130 0.000 1.103 71 L CA 0.753 55.502 54.840 -0.152 0.000 0.769 71 L CB -0.596 41.385 42.059 -0.131 0.000 0.908 71 L HN 0.278 nan 8.230 nan 0.000 0.438 72 E N -0.179 119.976 120.200 -0.075 0.000 2.401 72 E HA -0.153 4.202 4.350 0.008 0.000 0.199 72 E C 2.013 178.583 176.600 -0.050 0.000 1.023 72 E CA 1.293 57.663 56.400 -0.050 0.000 0.859 72 E CB -0.065 29.618 29.700 -0.029 0.000 0.780 72 E HN 0.554 nan 8.360 nan 0.000 0.523 73 S N -0.359 115.301 115.700 -0.066 0.000 2.554 73 S HA 0.084 4.558 4.470 0.008 0.000 0.226 73 S C 0.964 175.523 174.600 -0.068 0.000 0.980 73 S CA -0.238 57.933 58.200 -0.049 0.000 0.939 73 S CB -0.491 62.689 63.200 -0.034 0.000 0.832 73 S HN 0.031 nan 8.310 nan 0.000 0.486 74 V N 1.616 121.451 119.914 -0.131 0.000 2.901 74 V HA 0.267 4.392 4.120 0.008 0.000 0.307 74 V C 1.551 177.628 176.094 -0.029 0.000 1.084 74 V CA 0.467 62.676 62.300 -0.151 0.000 1.184 74 V CB -0.117 31.459 31.823 -0.412 0.000 0.941 74 V HN 0.520 nan 8.190 nan 0.000 0.493 75 T N 0.897 115.459 114.554 0.014 0.000 3.035 75 T HA 0.370 4.725 4.350 0.008 0.000 0.259 75 T C 0.915 175.661 174.700 0.077 0.000 1.078 75 T CA 0.546 62.675 62.100 0.049 0.000 1.132 75 T CB -0.071 68.834 68.868 0.061 0.000 0.900 75 T HN 1.466 nan 8.240 nan 0.000 0.480 76 A N 1.250 124.144 122.820 0.125 0.000 2.249 76 A HA 0.484 4.809 4.320 0.008 0.000 0.281 76 A C 0.244 177.956 177.584 0.213 0.000 1.127 76 A CA -0.690 51.437 52.037 0.151 0.000 0.833 76 A CB 0.124 19.211 19.000 0.145 0.000 1.140 76 A HN 0.516 nan 8.150 nan 0.000 0.502 77 E N -0.560 119.778 120.200 0.231 0.000 2.415 77 E HA 0.184 4.539 4.350 0.008 0.000 0.263 77 E C -1.021 175.782 176.600 0.339 0.000 0.995 77 E CA -0.320 56.205 56.400 0.209 0.000 0.915 77 E CB 0.339 30.116 29.700 0.129 0.000 0.951 77 E HN 0.443 nan 8.360 nan 0.000 0.449 78 L N 5.397 126.746 121.223 0.210 0.000 2.278 78 L HA 0.266 4.610 4.340 0.008 0.000 0.287 78 L C -0.778 176.200 176.870 0.180 0.000 1.072 78 L CA 0.350 55.312 54.840 0.203 0.000 0.819 78 L CB 0.454 42.552 42.059 0.065 0.000 1.176 78 L HN 0.442 nan 8.230 nan 0.000 0.435 79 K N 5.266 125.821 120.400 0.259 0.000 2.295 79 K HA 0.508 4.833 4.320 0.008 0.000 0.239 79 K C -1.944 174.728 176.600 0.120 0.000 0.991 79 K CA -1.651 54.705 56.287 0.115 0.000 0.845 79 K CB 1.178 33.651 32.500 -0.044 0.000 1.197 79 K HN 0.237 nan 8.250 nan 0.000 0.441 80 P HA -0.194 nan 4.420 nan 0.000 0.216 80 P C 0.329 177.679 177.300 0.083 0.000 1.150 80 P CA 1.363 64.497 63.100 0.057 0.000 0.843 80 P CB 0.087 31.805 31.700 0.029 0.000 0.787 81 N N -1.900 116.867 118.700 0.111 0.000 2.314 81 N HA 0.036 4.781 4.740 0.008 0.000 0.200 81 N C -0.213 175.434 175.510 0.228 0.000 1.135 81 N CA 0.102 53.236 53.050 0.141 0.000 0.835 81 N CB -0.491 38.066 38.487 0.118 0.000 0.989 81 N HN -0.111 nan 8.380 nan 0.000 0.478 82 S N 1.253 117.128 115.700 0.292 0.000 2.549 82 S HA 0.300 4.774 4.470 0.008 0.000 0.283 82 S C 0.164 174.864 174.600 0.167 0.000 1.320 82 S CA -0.211 58.199 58.200 0.349 0.000 1.058 82 S CB 0.747 64.183 63.200 0.393 0.000 0.882 82 S HN 0.257 nan 8.310 nan 0.000 0.498 83 R N 1.316 121.903 120.500 0.145 0.000 2.710 83 R HA 0.375 4.720 4.340 0.008 0.000 0.270 83 R C -1.421 174.909 176.300 0.050 0.000 1.021 83 R CA -0.718 55.421 56.100 0.064 0.000 0.889 83 R CB 0.909 31.235 30.300 0.045 0.000 1.243 83 R HN 0.525 nan 8.270 nan 0.000 0.464 84 L N 2.041 123.266 121.223 0.004 0.000 2.261 84 L HA 0.153 4.498 4.340 0.008 0.000 0.289 84 L C 1.637 178.502 176.870 -0.009 0.000 1.059 84 L CA -0.124 54.708 54.840 -0.014 0.000 0.816 84 L CB 1.352 43.391 42.059 -0.033 0.000 1.191 84 L HN 0.833 nan 8.230 nan 0.000 0.431 85 S N 0.308 116.002 115.700 -0.009 0.000 2.440 85 S HA -0.199 4.276 4.470 0.008 0.000 0.238 85 S C 1.778 176.379 174.600 0.001 0.000 1.010 85 S CA 0.929 59.128 58.200 -0.002 0.000 0.972 85 S CB -0.687 62.524 63.200 0.019 0.000 0.774 85 S HN 0.891 nan 8.310 nan 0.000 0.501 86 C N -0.120 119.175 119.300 -0.009 0.000 2.472 86 C HA 0.250 4.715 4.460 0.008 0.000 0.278 86 C C 2.093 177.080 174.990 -0.005 0.000 1.447 86 C CA -0.187 58.827 59.018 -0.007 0.000 1.773 86 C CB -1.094 26.636 27.740 -0.016 0.000 1.793 86 C HN 0.418 nan 8.230 nan 0.000 0.544 87 Q N 0.707 120.503 119.800 -0.006 0.000 2.319 87 Q HA 0.431 4.776 4.340 0.008 0.000 0.202 87 Q C 0.262 176.262 176.000 -0.000 0.000 0.896 87 Q CA 0.317 56.117 55.803 -0.004 0.000 0.942 87 Q CB 0.377 29.112 28.738 -0.006 0.000 1.083 87 Q HN 0.746 nan 8.270 nan 0.000 0.510 88 I N 2.054 122.623 120.570 -0.001 0.000 2.328 88 I HA 0.222 4.397 4.170 0.008 0.000 0.287 88 I C -0.403 175.713 176.117 -0.002 0.000 1.012 88 I CA -0.651 60.647 61.300 -0.002 0.000 1.195 88 I CB 1.045 39.038 38.000 -0.013 0.000 1.350 88 I HN -0.177 nan 8.210 nan 0.000 0.464 89 I N 6.605 127.176 120.570 0.002 0.000 2.342 89 I HA 0.213 4.388 4.170 0.008 0.000 0.291 89 I C 0.345 176.463 176.117 0.002 0.000 1.010 89 I CA -0.706 60.596 61.300 0.003 0.000 1.308 89 I CB 1.187 39.191 38.000 0.006 0.000 1.400 89 I HN 0.587 nan 8.210 nan 0.000 0.488 90 M N 7.554 127.153 119.600 -0.001 0.000 2.248 90 M HA 0.222 4.707 4.480 0.008 0.000 0.345 90 M C 0.123 176.425 176.300 0.004 0.000 1.243 90 M CA 0.650 55.947 55.300 -0.005 0.000 1.090 90 M CB 0.100 32.696 32.600 -0.007 0.000 1.683 90 M HN 0.833 nan 8.290 nan 0.000 0.450 91 T N 2.448 117.007 114.554 0.009 0.000 2.816 91 T HA 0.613 4.968 4.350 0.008 0.000 0.299 91 T C -2.586 172.127 174.700 0.022 0.000 1.230 91 T CA -1.346 60.763 62.100 0.016 0.000 1.007 91 T CB 1.276 70.156 68.868 0.019 0.000 1.289 91 T HN 0.403 nan 8.240 nan 0.000 0.508 92 P HA -0.070 nan 4.420 nan 0.000 0.216 92 P C 1.342 178.668 177.300 0.044 0.000 1.150 92 P CA 1.085 64.201 63.100 0.027 0.000 0.837 92 P CB 0.125 31.837 31.700 0.020 0.000 0.786 93 E N -0.229 119.997 120.200 0.044 0.000 2.265 93 E HA -0.120 4.235 4.350 0.008 0.000 0.196 93 E C 1.391 178.060 176.600 0.115 0.000 0.996 93 E CA 1.012 57.446 56.400 0.056 0.000 0.832 93 E CB -0.997 28.726 29.700 0.039 0.000 0.756 93 E HN 0.207 nan 8.360 nan 0.000 0.491 94 L N 0.563 121.855 121.223 0.115 0.000 2.628 94 L HA 0.191 4.536 4.340 0.008 0.000 0.229 94 L C 0.361 177.299 176.870 0.114 0.000 1.137 94 L CA -0.302 54.637 54.840 0.165 0.000 0.909 94 L CB -0.236 41.859 42.059 0.060 0.000 1.137 94 L HN 0.024 nan 8.230 nan 0.000 0.470 95 D N 1.100 121.565 120.400 0.108 0.000 2.520 95 D HA 0.201 4.846 4.640 0.008 0.000 0.243 95 D C 1.307 177.665 176.300 0.097 0.000 1.160 95 D CA 1.552 55.589 54.000 0.062 0.000 0.877 95 D CB 0.614 41.449 40.800 0.059 0.000 1.150 95 D HN 0.329 nan 8.370 nan 0.000 0.494 96 G N 3.451 112.228 108.800 -0.038 0.000 2.175 96 G HA2 -0.284 3.681 3.960 0.008 0.000 0.244 96 G HA3 -0.284 3.681 3.960 0.008 0.000 0.244 96 G C 0.621 175.245 174.900 -0.460 0.000 0.982 96 G CA -0.031 45.025 45.100 -0.073 0.000 0.641 96 G HN 0.706 nan 8.290 nan 0.000 0.527 97 I N 1.311 121.385 120.570 -0.827 0.000 2.775 97 I HA 0.354 4.528 4.170 0.008 0.000 0.290 97 I C 0.285 175.894 176.117 -0.848 0.000 1.203 97 I CA -0.052 60.316 61.300 -1.553 0.000 1.433 97 I CB 0.650 38.121 38.000 -0.881 0.000 1.354 97 I HN -0.039 nan 8.210 nan 0.000 0.579 98 V N 7.932 127.400 119.914 -0.744 0.000 2.495 98 V HA 0.440 4.565 4.120 0.008 0.000 0.298 98 V C -0.351 175.578 176.094 -0.274 0.000 1.031 98 V CA -0.530 61.545 62.300 -0.374 0.000 0.871 98 V CB 1.630 33.336 31.823 -0.195 0.000 0.988 98 V HN 0.596 nan 8.190 nan 0.000 0.432 99 V N 0.578 120.339 119.914 -0.255 0.000 2.588 99 V HA 0.677 4.802 4.120 0.008 0.000 0.304 99 V C -0.875 175.177 176.094 -0.069 0.000 1.042 99 V CA -0.681 61.525 62.300 -0.157 0.000 0.877 99 V CB 2.057 33.751 31.823 -0.215 0.000 0.996 99 V HN 0.726 nan 8.190 nan 0.000 0.425 100 D N 3.364 123.777 120.400 0.022 0.000 2.198 100 D HA 0.498 5.143 4.640 0.008 0.000 0.245 100 D C -0.327 175.998 176.300 0.043 0.000 1.079 100 D CA -0.031 54.017 54.000 0.080 0.000 0.854 100 D CB 2.354 43.253 40.800 0.165 0.000 1.148 100 D HN 0.544 nan 8.370 nan 0.000 0.456 101 V N 4.888 124.809 119.914 0.012 0.000 2.439 101 V HA 0.247 4.372 4.120 0.008 0.000 0.282 101 V C -1.719 174.345 176.094 -0.050 0.000 1.039 101 V CA -1.451 60.791 62.300 -0.096 0.000 0.913 101 V CB 1.349 33.128 31.823 -0.073 0.000 0.983 101 V HN 0.427 nan 8.190 nan 0.000 0.460 102 P HA 0.052 nan 4.420 nan 0.000 0.271 102 P C 0.143 177.402 177.300 -0.070 0.000 1.244 102 P CA -0.047 63.001 63.100 -0.086 0.000 0.793 102 P CB 0.758 32.273 31.700 -0.309 0.000 0.984 103 D N 0.361 120.661 120.400 -0.166 0.000 2.363 103 D HA -0.085 4.560 4.640 0.008 0.000 0.220 103 D C 0.506 176.756 176.300 -0.083 0.000 0.994 103 D CA 0.676 54.543 54.000 -0.221 0.000 0.890 103 D CB 0.226 40.669 40.800 -0.595 0.000 0.906 103 D HN 0.536 nan 8.370 nan 0.000 0.530 104 R N -1.960 118.504 120.500 -0.061 0.000 2.680 104 R HA 0.354 4.699 4.340 0.008 0.000 0.269 104 R C -0.294 175.981 176.300 -0.041 0.000 1.026 104 R CA -0.796 55.298 56.100 -0.010 0.000 0.889 104 R CB 0.929 31.243 30.300 0.023 0.000 1.241 104 R HN -0.292 nan 8.270 nan 0.000 0.463 105 Q N 0.410 120.162 119.800 -0.081 0.000 2.369 105 Q HA 0.189 4.534 4.340 0.008 0.000 0.254 105 Q C -0.360 175.451 176.000 -0.314 0.000 0.858 105 Q CA 0.717 56.369 55.803 -0.252 0.000 0.961 105 Q CB 0.656 29.135 28.738 -0.432 0.000 1.119 105 Q HN 0.564 nan 8.270 nan 0.000 0.538 106 W N 0.000 121.310 121.300 0.016 0.000 2.388 106 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 106 W CA 0.000 57.352 57.345 0.012 0.000 1.226 106 W CB 0.000 29.466 29.460 0.009 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535