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 1oqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLCCQIIM 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 -0.013 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 K N 1.611 121.998 120.400 -0.022 0.000 2.249 2 K HA 0.660 4.980 4.320 0.000 0.000 0.280 2 K C -0.723 175.821 176.600 -0.094 0.000 1.033 2 K CA -0.374 55.891 56.287 -0.037 0.000 0.946 2 K CB 1.110 33.594 32.500 -0.027 0.000 1.005 2 K HN 0.458 nan 8.250 nan 0.000 0.469 3 V N 2.573 122.429 119.914 -0.098 0.000 2.686 3 V HA 0.324 4.444 4.120 0.000 0.000 0.306 3 V C -0.576 175.397 176.094 -0.202 0.000 1.065 3 V CA -1.061 61.105 62.300 -0.223 0.000 0.894 3 V CB 2.285 33.962 31.823 -0.242 0.000 1.004 3 V HN 0.385 nan 8.190 nan 0.000 0.424 4 V N 4.808 124.540 119.914 -0.303 0.000 2.384 4 V HA 0.462 4.582 4.120 0.000 0.000 0.287 4 V C -1.187 174.745 176.094 -0.270 0.000 1.020 4 V CA -0.682 61.513 62.300 -0.174 0.000 0.850 4 V CB 1.353 33.103 31.823 -0.120 0.000 0.987 4 V HN 0.761 nan 8.190 nan 0.000 0.436 5 Y N 3.498 123.747 120.300 -0.085 0.000 2.385 5 Y HA 0.489 5.039 4.550 0.000 0.000 0.341 5 Y C 0.210 176.064 175.900 -0.077 0.000 0.965 5 Y CA -0.792 57.254 58.100 -0.091 0.000 1.180 5 Y CB 1.544 39.940 38.460 -0.106 0.000 1.139 5 Y HN 0.388 nan 8.280 nan 0.000 0.502 6 V N 4.084 124.024 119.914 0.043 0.000 2.368 6 V HA 0.202 4.322 4.120 0.000 0.000 0.266 6 V C 0.363 176.474 176.094 0.027 0.000 1.045 6 V CA -0.825 61.489 62.300 0.023 0.000 0.899 6 V CB 0.686 32.510 31.823 0.001 0.000 1.006 6 V HN 0.876 nan 8.190 nan 0.000 0.470 7 S N 4.104 119.813 115.700 0.015 0.000 2.584 7 S HA 0.011 4.482 4.470 0.000 0.000 0.270 7 S C 1.356 175.994 174.600 0.063 0.000 1.346 7 S CA 0.099 58.309 58.200 0.018 0.000 1.018 7 S CB 0.316 63.518 63.200 0.003 0.000 0.899 7 S HN 0.847 nan 8.310 nan 0.000 0.542 8 H N 1.468 120.554 119.070 0.026 0.000 2.460 8 H HA -0.152 4.404 4.556 0.000 0.000 0.297 8 H C 1.065 176.418 175.328 0.042 0.000 1.103 8 H CA 2.138 58.213 56.048 0.046 0.000 1.292 8 H CB -0.249 29.548 29.762 0.058 0.000 1.376 8 H HN 0.901 nan 8.280 nan 0.000 0.531 9 D N -1.474 118.944 120.400 0.030 0.000 2.325 9 D HA 0.097 4.737 4.640 0.000 0.000 0.225 9 D C 1.472 177.753 176.300 -0.032 0.000 1.096 9 D CA 0.749 54.742 54.000 -0.012 0.000 0.844 9 D CB -0.227 40.619 40.800 0.078 0.000 0.925 9 D HN 0.539 nan 8.370 nan 0.000 0.513 10 G N -0.229 108.545 108.800 -0.042 0.000 2.213 10 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 10 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 10 G C 0.417 175.316 174.900 -0.003 0.000 0.991 10 G CA 0.138 45.221 45.100 -0.029 0.000 0.629 10 G HN 0.421 nan 8.290 nan 0.000 0.517 11 T N 2.434 116.997 114.554 0.015 0.000 2.817 11 T HA 0.415 4.765 4.350 0.000 0.000 0.295 11 T C 0.680 175.391 174.700 0.018 0.000 0.958 11 T CA 0.170 62.283 62.100 0.022 0.000 1.157 11 T CB 0.601 69.493 68.868 0.040 0.000 0.898 11 T HN 0.387 nan 8.240 nan 0.000 0.536 12 R N 3.478 123.987 120.500 0.016 0.000 2.202 12 R HA 0.343 4.683 4.340 0.000 0.000 0.334 12 R C 0.060 176.377 176.300 0.028 0.000 1.036 12 R CA -0.416 55.695 56.100 0.018 0.000 0.878 12 R CB 0.865 31.170 30.300 0.008 0.000 1.067 12 R HN 0.464 nan 8.270 nan 0.000 0.457 13 R N 1.945 122.474 120.500 0.049 0.000 2.288 13 R HA 0.134 4.474 4.340 0.000 0.000 0.326 13 R C -0.533 175.829 176.300 0.103 0.000 0.959 13 R CA -0.489 55.646 56.100 0.059 0.000 0.834 13 R CB 1.708 32.030 30.300 0.036 0.000 1.157 13 R HN 0.533 nan 8.270 nan 0.000 0.470 14 E N 4.769 125.008 120.200 0.065 0.000 2.216 14 E HA 0.370 4.720 4.350 0.000 0.000 0.279 14 E C -0.979 175.665 176.600 0.072 0.000 0.997 14 E CA -0.481 55.956 56.400 0.063 0.000 0.817 14 E CB 0.903 30.618 29.700 0.024 0.000 1.096 14 E HN 0.401 nan 8.360 nan 0.000 0.393 15 L N 3.043 124.325 121.223 0.099 0.000 2.371 15 L HA 0.390 4.730 4.340 0.000 0.000 0.262 15 L C -0.849 176.054 176.870 0.055 0.000 1.006 15 L CA -1.069 53.821 54.840 0.083 0.000 0.818 15 L CB 2.219 44.359 42.059 0.134 0.000 1.354 15 L HN 0.609 nan 8.230 nan 0.000 0.415 16 D N 0.971 121.392 120.400 0.035 0.000 2.329 16 D HA 0.451 5.091 4.640 0.000 0.000 0.232 16 D C -1.145 175.170 176.300 0.025 0.000 1.088 16 D CA -0.229 53.784 54.000 0.022 0.000 0.835 16 D CB 1.492 42.300 40.800 0.014 0.000 1.078 16 D HN 0.085 nan 8.370 nan 0.000 0.495 17 V N 3.430 123.358 119.914 0.023 0.000 2.398 17 V HA 0.637 4.757 4.120 0.000 0.000 0.286 17 V C 0.668 176.769 176.094 0.012 0.000 1.026 17 V CA -1.012 61.303 62.300 0.024 0.000 0.868 17 V CB 1.173 33.017 31.823 0.035 0.000 0.982 17 V HN 0.780 nan 8.190 nan 0.000 0.443 18 A N 3.665 126.491 122.820 0.012 0.000 2.425 18 A HA 0.366 4.686 4.320 0.000 0.000 0.242 18 A C 0.131 177.719 177.584 0.007 0.000 1.077 18 A CA -0.460 51.582 52.037 0.008 0.000 0.781 18 A CB -0.000 19.004 19.000 0.007 0.000 1.020 18 A HN 0.838 nan 8.150 nan 0.000 0.494 19 D N 0.378 120.781 120.400 0.005 0.000 2.449 19 D HA 0.357 4.997 4.640 0.000 0.000 0.236 19 D C 1.360 177.663 176.300 0.005 0.000 1.149 19 D CA 1.851 55.854 54.000 0.005 0.000 0.878 19 D CB 0.367 41.170 40.800 0.005 0.000 1.198 19 D HN 1.160 nan 8.370 nan 0.000 0.446 20 G N 0.285 109.088 108.800 0.005 0.000 2.179 20 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 20 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 20 G C 0.223 175.126 174.900 0.005 0.000 0.977 20 G CA 0.293 45.395 45.100 0.004 0.000 0.641 20 G HN 0.504 nan 8.290 nan 0.000 0.533 21 V N 1.931 121.849 119.914 0.007 0.000 2.427 21 V HA 0.652 4.772 4.120 0.000 0.000 0.286 21 V C 1.075 177.176 176.094 0.012 0.000 1.034 21 V CA -0.020 62.286 62.300 0.009 0.000 0.893 21 V CB 1.644 33.474 31.823 0.012 0.000 0.982 21 V HN 0.925 nan 8.190 nan 0.000 0.452 22 S N 5.128 120.835 115.700 0.012 0.000 2.603 22 S HA 0.350 4.820 4.470 0.000 0.000 0.268 22 S C 1.012 175.633 174.600 0.035 0.000 1.317 22 S CA -0.535 57.673 58.200 0.014 0.000 1.012 22 S CB 0.671 63.876 63.200 0.008 0.000 0.926 22 S HN 0.537 nan 8.310 nan 0.000 0.539 23 L N 1.293 122.541 121.223 0.042 0.000 2.201 23 L HA -0.094 4.246 4.340 0.000 0.000 0.212 23 L C 2.732 179.690 176.870 0.146 0.000 1.105 23 L CA 1.053 55.961 54.840 0.113 0.000 0.775 23 L CB -0.533 41.555 42.059 0.048 0.000 0.913 23 L HN 0.766 nan 8.230 nan 0.000 0.440 24 M N 0.141 119.777 119.600 0.061 0.000 2.099 24 M HA -0.238 4.242 4.480 0.000 0.000 0.262 24 M C 2.206 178.503 176.300 -0.006 0.000 1.067 24 M CA 1.862 57.175 55.300 0.020 0.000 1.124 24 M CB -0.538 32.059 32.600 -0.005 0.000 1.353 24 M HN 0.296 nan 8.290 nan 0.000 0.410 25 Q N -0.269 119.533 119.800 0.002 0.000 2.061 25 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 25 Q C 1.911 177.900 176.000 -0.019 0.000 0.984 25 Q CA 2.294 58.092 55.803 -0.008 0.000 0.846 25 Q CB -0.185 28.554 28.738 0.000 0.000 0.902 25 Q HN 0.638 nan 8.270 nan 0.000 0.421 26 A N 0.581 123.402 122.820 0.002 0.000 1.933 26 A HA -0.127 4.193 4.320 0.000 0.000 0.218 26 A C 2.240 179.755 177.584 -0.114 0.000 1.175 26 A CA 1.669 53.700 52.037 -0.010 0.000 0.628 26 A CB -0.948 18.093 19.000 0.069 0.000 0.814 26 A HN 0.567 nan 8.150 nan 0.000 0.444 27 A N 0.013 122.720 122.820 -0.188 0.000 1.845 27 A HA -0.048 4.272 4.320 0.000 0.000 0.215 27 A C 2.273 179.705 177.584 -0.253 0.000 1.195 27 A CA 2.352 54.130 52.037 -0.432 0.000 0.616 27 A CB -1.348 17.396 19.000 -0.426 0.000 0.832 27 A HN 1.181 nan 8.150 nan 0.000 0.443 28 V N -1.255 118.574 119.914 -0.140 0.000 3.078 28 V HA -0.060 4.060 4.120 0.000 0.000 0.265 28 V C 1.769 177.829 176.094 -0.057 0.000 1.122 28 V CA 2.061 64.312 62.300 -0.082 0.000 1.141 28 V CB -0.883 30.914 31.823 -0.043 0.000 0.735 28 V HN 0.676 nan 8.190 nan 0.000 0.498 29 S N -0.900 114.761 115.700 -0.064 0.000 2.557 29 S HA 0.272 4.742 4.470 0.000 0.000 0.223 29 S C 0.826 175.398 174.600 -0.048 0.000 0.969 29 S CA -0.117 58.058 58.200 -0.041 0.000 0.927 29 S CB -0.382 62.801 63.200 -0.028 0.000 0.806 29 S HN 0.634 nan 8.310 nan 0.000 0.489 30 N N 0.970 119.622 118.700 -0.081 0.000 2.451 30 N HA 0.252 4.992 4.740 0.000 0.000 0.271 30 N C 0.721 176.180 175.510 -0.085 0.000 1.410 30 N CA 0.491 53.493 53.050 -0.079 0.000 0.884 30 N CB 1.030 39.460 38.487 -0.095 0.000 1.332 30 N HN 0.540 nan 8.380 nan 0.000 0.498 31 G N 0.936 109.703 108.800 -0.056 0.000 2.168 31 G HA2 -0.248 3.712 3.960 0.000 0.000 0.263 31 G HA3 -0.248 3.712 3.960 0.000 0.000 0.263 31 G C 0.192 175.063 174.900 -0.047 0.000 0.977 31 G CA -0.237 44.858 45.100 -0.009 0.000 0.659 31 G HN 0.309 nan 8.290 nan 0.000 0.533 32 I N 2.696 123.149 120.570 -0.194 0.000 2.268 32 I HA 0.153 4.323 4.170 0.000 0.000 0.298 32 I C 1.820 177.760 176.117 -0.294 0.000 1.185 32 I CA -0.732 60.355 61.300 -0.355 0.000 1.548 32 I CB -1.707 35.966 38.000 -0.544 0.000 1.492 32 I HN 0.402 nan 8.210 nan 0.000 0.711 33 Y N 2.877 123.138 120.300 -0.066 0.000 2.384 33 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 33 Y C 1.513 177.401 175.900 -0.019 0.000 1.152 33 Y CA 0.964 59.045 58.100 -0.031 0.000 1.258 33 Y CB -1.032 37.422 38.460 -0.010 0.000 0.979 33 Y HN 0.487 nan 8.280 nan 0.000 0.549 34 D N 0.670 120.834 120.400 -0.394 0.000 2.363 34 D HA 0.027 4.667 4.640 0.000 0.000 0.226 34 D C 0.135 176.374 176.300 -0.101 0.000 1.020 34 D CA 0.355 54.274 54.000 -0.135 0.000 0.892 34 D CB -0.338 40.336 40.800 -0.209 0.000 0.900 34 D HN 0.481 nan 8.370 nan 0.000 0.531 35 I N 0.570 121.069 120.570 -0.119 0.000 2.436 35 I HA 0.088 4.258 4.170 0.000 0.000 0.289 35 I C 0.777 176.848 176.117 -0.077 0.000 1.010 35 I CA -0.789 60.447 61.300 -0.107 0.000 1.098 35 I CB 2.675 40.607 38.000 -0.114 0.000 1.266 35 I HN -0.305 nan 8.210 nan 0.000 0.434 36 V N 3.939 123.791 119.914 -0.104 0.000 2.436 36 V HA 0.142 4.262 4.120 0.000 0.000 0.240 36 V C 1.497 177.556 176.094 -0.058 0.000 1.040 36 V CA 0.947 63.208 62.300 -0.065 0.000 1.052 36 V CB -0.467 31.266 31.823 -0.150 0.000 0.707 36 V HN 1.107 nan 8.190 nan 0.000 0.469 37 G N 1.271 110.006 108.800 -0.109 0.000 2.273 37 G HA2 -0.359 3.601 3.960 0.000 0.000 0.280 37 G HA3 -0.359 3.601 3.960 0.000 0.000 0.280 37 G C 0.444 175.321 174.900 -0.037 0.000 1.047 37 G CA 0.906 45.963 45.100 -0.072 0.000 0.869 37 G HN 0.525 nan 8.290 nan 0.000 0.502 38 D N -0.614 119.755 120.400 -0.052 0.000 2.116 38 D HA -0.185 4.456 4.640 0.000 0.000 0.193 38 D C 2.705 179.035 176.300 0.050 0.000 0.998 38 D CA 2.413 56.444 54.000 0.053 0.000 0.836 38 D CB -0.419 40.459 40.800 0.129 0.000 0.951 38 D HN 0.933 nan 8.370 nan 0.000 0.449 39 C N -1.486 117.820 119.300 0.010 0.000 2.522 39 C HA 0.518 4.978 4.460 0.000 0.000 0.271 39 C C 2.050 177.046 174.990 0.010 0.000 1.425 39 C CA 0.411 59.440 59.018 0.017 0.000 1.751 39 C CB -0.812 26.929 27.740 0.001 0.000 1.775 39 C HN 0.509 nan 8.230 nan 0.000 0.557 40 G N -0.076 108.727 108.800 0.003 0.000 2.157 40 G HA2 0.270 4.230 3.960 0.000 0.000 0.248 40 G HA3 0.270 4.230 3.960 0.000 0.000 0.248 40 G C 0.982 175.880 174.900 -0.004 0.000 0.979 40 G CA 0.530 45.632 45.100 0.003 0.000 0.650 40 G HN 2.246 nan 8.290 nan 0.000 0.529 41 G N -1.218 107.575 108.800 -0.012 0.000 2.167 41 G HA2 0.179 4.139 3.960 0.000 0.000 0.194 41 G HA3 0.179 4.139 3.960 0.000 0.000 0.194 41 G C 0.719 175.613 174.900 -0.010 0.000 1.027 41 G CA 1.202 46.295 45.100 -0.013 0.000 0.717 41 G HN 2.221 nan 8.290 nan 0.000 0.501 42 S N -1.067 114.626 115.700 -0.011 0.000 2.601 42 S HA 0.627 5.097 4.470 0.000 0.000 0.244 42 S C 1.416 176.009 174.600 -0.013 0.000 1.001 42 S CA 1.077 59.272 58.200 -0.008 0.000 0.984 42 S CB 0.724 63.922 63.200 -0.003 0.000 0.842 42 S HN 2.275 nan 8.310 nan 0.000 0.474 43 A N 0.259 123.067 122.820 -0.020 0.000 2.791 43 A HA -0.154 4.166 4.320 0.000 0.000 0.292 43 A C 1.054 178.622 177.584 -0.026 0.000 1.487 43 A CA 0.865 52.886 52.037 -0.027 0.000 0.760 43 A CB -2.474 16.513 19.000 -0.022 0.000 1.031 43 A HN 0.732 nan 8.150 nan 0.000 0.503 44 S N -2.257 113.428 115.700 -0.024 0.000 2.629 44 S HA 0.227 4.697 4.470 0.000 0.000 0.236 44 S C 1.248 175.836 174.600 -0.020 0.000 1.010 44 S CA 0.544 58.735 58.200 -0.016 0.000 0.981 44 S CB 0.165 63.364 63.200 -0.002 0.000 0.919 44 S HN 1.717 nan 8.310 nan 0.000 0.514 45 C N -1.544 117.726 119.300 -0.049 0.000 3.913 45 C HA 0.782 5.242 4.460 0.000 0.000 0.535 45 C C 1.492 176.401 174.990 -0.135 0.000 1.470 45 C CA 0.338 59.311 59.018 -0.074 0.000 2.358 45 C CB -0.156 27.530 27.740 -0.089 0.000 3.527 45 C HN 0.655 nan 8.230 nan 0.000 0.611 46 A N 1.406 124.140 122.820 -0.144 0.000 3.250 46 A HA -0.204 4.116 4.320 0.000 0.000 0.256 46 A C 1.245 178.692 177.584 -0.228 0.000 1.231 46 A CA 1.868 53.802 52.037 -0.171 0.000 1.193 46 A CB -2.928 15.981 19.000 -0.152 0.000 1.149 46 A HN 1.796 nan 8.150 nan 0.000 0.930 47 T N -3.053 111.314 114.554 -0.312 0.000 3.206 47 T HA 0.327 4.677 4.350 0.000 0.000 0.253 47 T C 0.968 175.514 174.700 -0.257 0.000 1.042 47 T CA 0.910 62.753 62.100 -0.428 0.000 0.931 47 T CB -1.032 67.359 68.868 -0.796 0.000 1.029 47 T HN 1.762 nan 8.240 nan 0.000 0.564 48 C N -0.155 119.055 119.300 -0.150 0.000 2.969 48 C HA 0.440 4.900 4.460 0.000 0.000 0.260 48 C C 0.675 175.639 174.990 -0.044 0.000 1.618 48 C CA -1.439 57.523 59.018 -0.093 0.000 1.774 48 C CB -2.301 25.397 27.740 -0.071 0.000 3.063 48 C HN 0.697 nan 8.230 nan 0.000 0.506 49 H N 1.739 120.697 119.070 -0.187 0.000 2.964 49 H HA 0.426 4.982 4.556 0.000 0.000 0.328 49 H C -0.138 175.019 175.328 -0.285 0.000 1.030 49 H CA 1.200 57.113 56.048 -0.225 0.000 1.445 49 H CB 0.950 30.568 29.762 -0.240 0.000 1.449 49 H HN 0.614 nan 8.280 nan 0.000 0.581 50 V N 3.036 122.764 119.914 -0.311 0.000 3.188 50 V HA 0.356 4.476 4.120 0.000 0.000 0.305 50 V C -1.732 174.066 176.094 -0.492 0.000 1.232 50 V CA -1.136 60.880 62.300 -0.474 0.000 1.043 50 V CB 1.691 33.407 31.823 -0.179 0.000 1.068 50 V HN 0.663 nan 8.190 nan 0.000 0.439 51 Y N 0.969 121.200 120.300 -0.115 0.000 2.369 51 Y HA 0.672 5.222 4.550 0.000 0.000 0.337 51 Y C 0.272 176.151 175.900 -0.036 0.000 0.961 51 Y CA -0.979 57.091 58.100 -0.050 0.000 1.186 51 Y CB 1.846 40.274 38.460 -0.054 0.000 1.139 51 Y HN 0.538 nan 8.280 nan 0.000 0.494 52 V N 4.181 124.164 119.914 0.115 0.000 2.488 52 V HA -0.030 4.090 4.120 0.000 0.000 0.277 52 V C 0.508 176.664 176.094 0.103 0.000 1.046 52 V CA -0.838 61.500 62.300 0.064 0.000 0.986 52 V CB 0.647 32.504 31.823 0.056 0.000 0.989 52 V HN 0.771 nan 8.190 nan 0.000 0.475 53 N N 4.354 123.115 118.700 0.101 0.000 2.412 53 N HA -0.054 4.686 4.740 0.000 0.000 0.258 53 N C 1.031 176.656 175.510 0.191 0.000 1.236 53 N CA -0.121 53.020 53.050 0.152 0.000 0.882 53 N CB 0.863 39.471 38.487 0.201 0.000 1.066 53 N HN 0.620 nan 8.380 nan 0.000 0.465 54 E N 2.845 123.110 120.200 0.109 0.000 2.455 54 E HA -0.143 4.207 4.350 0.000 0.000 0.202 54 E C 1.063 177.673 176.600 0.016 0.000 1.045 54 E CA 0.500 56.938 56.400 0.063 0.000 0.872 54 E CB -0.132 29.584 29.700 0.028 0.000 0.792 54 E HN 0.662 nan 8.360 nan 0.000 0.542 55 A N -0.730 122.091 122.820 0.002 0.000 2.169 55 A HA 0.040 4.360 4.320 0.000 0.000 0.212 55 A C 1.256 178.531 177.584 -0.515 0.000 1.153 55 A CA 0.338 52.216 52.037 -0.266 0.000 0.756 55 A CB -0.099 18.675 19.000 -0.377 0.000 0.813 55 A HN 0.131 nan 8.150 nan 0.000 0.471 56 F N -1.145 118.796 119.950 -0.015 0.000 2.784 56 F HA 0.066 4.593 4.527 0.000 0.000 0.323 56 F C 2.295 178.087 175.800 -0.013 0.000 1.085 56 F CA 0.767 58.756 58.000 -0.018 0.000 1.196 56 F CB -0.296 38.687 39.000 -0.029 0.000 1.053 56 F HN 0.172 nan 8.300 nan 0.000 0.578 57 T N -1.890 112.750 114.554 0.144 0.000 2.897 57 T HA -0.208 4.142 4.350 0.000 0.000 0.271 57 T C 1.445 176.177 174.700 0.054 0.000 1.084 57 T CA 1.623 63.778 62.100 0.090 0.000 1.123 57 T CB -0.426 68.484 68.868 0.070 0.000 0.865 57 T HN 0.440 nan 8.240 nan 0.000 0.496 58 D N 1.153 121.572 120.400 0.031 0.000 2.305 58 D HA -0.031 4.609 4.640 0.000 0.000 0.206 58 D C 1.709 178.019 176.300 0.016 0.000 0.974 58 D CA 0.357 54.363 54.000 0.011 0.000 0.871 58 D CB -0.175 40.616 40.800 -0.016 0.000 0.947 58 D HN 0.368 nan 8.370 nan 0.000 0.516 59 K N 0.360 120.782 120.400 0.035 0.000 2.400 59 K HA 0.156 4.476 4.320 0.000 0.000 0.194 59 K C 0.350 176.985 176.600 0.057 0.000 1.033 59 K CA -0.013 56.301 56.287 0.046 0.000 1.021 59 K CB 1.322 33.866 32.500 0.073 0.000 0.808 59 K HN -0.007 nan 8.250 nan 0.000 0.505 60 V N 3.128 123.079 119.914 0.061 0.000 2.481 60 V HA 0.172 4.292 4.120 0.000 0.000 0.286 60 V C -2.219 173.893 176.094 0.029 0.000 1.042 60 V CA -2.070 60.257 62.300 0.046 0.000 0.928 60 V CB 1.259 33.111 31.823 0.048 0.000 0.986 60 V HN 0.019 nan 8.190 nan 0.000 0.462 61 P HA 0.101 nan 4.420 nan 0.000 0.264 61 P C -0.152 177.157 177.300 0.014 0.000 1.183 61 P CA 0.260 63.369 63.100 0.014 0.000 0.763 61 P CB 0.371 32.077 31.700 0.010 0.000 0.807 62 A N 3.525 126.352 122.820 0.012 0.000 2.507 62 A HA 0.379 4.699 4.320 0.000 0.000 0.235 62 A C 0.597 178.185 177.584 0.008 0.000 1.070 62 A CA 0.214 52.258 52.037 0.011 0.000 0.768 62 A CB -0.270 18.735 19.000 0.009 0.000 1.011 62 A HN 0.617 nan 8.150 nan 0.000 0.502 63 A N 2.461 125.285 122.820 0.007 0.000 2.488 63 A HA 0.444 4.764 4.320 0.000 0.000 0.249 63 A C 0.649 178.233 177.584 -0.001 0.000 1.083 63 A CA -0.045 51.993 52.037 0.002 0.000 0.768 63 A CB -0.446 18.554 19.000 -0.000 0.000 1.017 63 A HN 1.150 nan 8.150 nan 0.000 0.496 64 N N 1.390 120.088 118.700 -0.003 0.000 2.327 64 N HA 0.119 4.859 4.740 0.000 0.000 0.257 64 N C 0.615 176.122 175.510 -0.006 0.000 1.281 64 N CA 0.067 53.115 53.050 -0.003 0.000 0.942 64 N CB 0.220 38.705 38.487 -0.004 0.000 1.199 64 N HN 0.598 nan 8.380 nan 0.000 0.532 65 E N -0.371 119.826 120.200 -0.005 0.000 2.118 65 E HA -0.196 4.154 4.350 0.000 0.000 0.195 65 E C 1.843 178.437 176.600 -0.009 0.000 0.992 65 E CA 1.311 57.707 56.400 -0.006 0.000 0.804 65 E CB -0.118 29.579 29.700 -0.004 0.000 0.741 65 E HN 0.629 nan 8.360 nan 0.000 0.458 66 R N 0.177 120.671 120.500 -0.010 0.000 2.066 66 R HA -0.153 4.187 4.340 0.000 0.000 0.232 66 R C 2.365 178.654 176.300 -0.019 0.000 1.131 66 R CA 1.768 57.860 56.100 -0.013 0.000 0.955 66 R CB -0.262 30.031 30.300 -0.011 0.000 0.851 66 R HN 0.269 nan 8.270 nan 0.000 0.432 67 E N 0.275 120.463 120.200 -0.020 0.000 2.058 67 E HA -0.209 4.141 4.350 0.000 0.000 0.194 67 E C 1.913 178.494 176.600 -0.032 0.000 0.997 67 E CA 1.367 57.750 56.400 -0.028 0.000 0.801 67 E CB 0.003 29.689 29.700 -0.022 0.000 0.746 67 E HN 0.279 nan 8.360 nan 0.000 0.450 68 I N 1.232 121.788 120.570 -0.022 0.000 2.194 68 I HA -0.208 3.962 4.170 0.000 0.000 0.246 68 I C 2.537 178.638 176.117 -0.027 0.000 1.093 68 I CA 1.691 62.978 61.300 -0.021 0.000 1.355 68 I CB -1.668 36.325 38.000 -0.012 0.000 1.046 68 I HN 0.313 nan 8.210 nan 0.000 0.413 69 G N 0.245 109.031 108.800 -0.023 0.000 2.402 69 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 69 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 69 G C 1.629 176.509 174.900 -0.033 0.000 1.162 69 G CA 0.298 45.384 45.100 -0.023 0.000 0.777 69 G HN 0.146 nan 8.290 nan 0.000 0.539 70 M N 0.230 119.805 119.600 -0.041 0.000 2.175 70 M HA 0.120 4.600 4.480 0.000 0.000 0.264 70 M C 2.628 178.877 176.300 -0.085 0.000 1.063 70 M CA 0.790 56.057 55.300 -0.055 0.000 1.119 70 M CB -0.991 31.575 32.600 -0.057 0.000 1.377 70 M HN 0.183 nan 8.290 nan 0.000 0.415 71 L N -0.011 121.155 121.223 -0.095 0.000 2.187 71 L HA -0.212 4.128 4.340 0.000 0.000 0.213 71 L C 2.336 179.129 176.870 -0.128 0.000 1.100 71 L CA 0.892 55.645 54.840 -0.146 0.000 0.765 71 L CB -0.580 41.409 42.059 -0.117 0.000 0.904 71 L HN 0.282 nan 8.230 nan 0.000 0.437 72 E N -0.187 119.968 120.200 -0.075 0.000 2.265 72 E HA -0.164 4.186 4.350 0.000 0.000 0.196 72 E C 2.064 178.633 176.600 -0.051 0.000 0.996 72 E CA 1.399 57.769 56.400 -0.051 0.000 0.832 72 E CB -0.098 29.585 29.700 -0.029 0.000 0.756 72 E HN 0.549 nan 8.360 nan 0.000 0.491 73 S N -0.182 115.479 115.700 -0.065 0.000 2.557 73 S HA 0.089 4.560 4.470 0.000 0.000 0.223 73 S C 0.958 175.516 174.600 -0.070 0.000 0.969 73 S CA -0.243 57.928 58.200 -0.049 0.000 0.927 73 S CB -0.589 62.592 63.200 -0.031 0.000 0.806 73 S HN 0.025 nan 8.310 nan 0.000 0.489 74 V N 1.429 121.263 119.914 -0.135 0.000 2.788 74 V HA 0.255 4.375 4.120 0.000 0.000 0.307 74 V C 1.563 177.634 176.094 -0.039 0.000 1.069 74 V CA 0.407 62.607 62.300 -0.167 0.000 1.173 74 V CB -0.160 31.392 31.823 -0.451 0.000 0.925 74 V HN 0.523 nan 8.190 nan 0.000 0.492 75 T N 0.974 115.535 114.554 0.013 0.000 3.014 75 T HA 0.361 4.711 4.350 0.000 0.000 0.263 75 T C 0.883 175.634 174.700 0.085 0.000 1.078 75 T CA 0.561 62.693 62.100 0.053 0.000 1.135 75 T CB -0.058 68.851 68.868 0.068 0.000 0.895 75 T HN 1.455 nan 8.240 nan 0.000 0.480 76 A N 1.156 124.059 122.820 0.139 0.000 2.240 76 A HA 0.499 4.819 4.320 0.000 0.000 0.292 76 A C 0.202 177.926 177.584 0.233 0.000 1.121 76 A CA -0.724 51.418 52.037 0.175 0.000 0.851 76 A CB 0.208 19.323 19.000 0.191 0.000 1.167 76 A HN 0.492 nan 8.150 nan 0.000 0.503 77 E N -0.427 119.921 120.200 0.248 0.000 2.465 77 E HA 0.130 4.480 4.350 0.000 0.000 0.260 77 E C -1.029 175.788 176.600 0.361 0.000 0.980 77 E CA -0.216 56.320 56.400 0.227 0.000 0.927 77 E CB 0.263 30.052 29.700 0.149 0.000 0.934 77 E HN 0.441 nan 8.360 nan 0.000 0.459 78 L N 5.547 126.906 121.223 0.226 0.000 2.281 78 L HA 0.266 4.606 4.340 0.000 0.000 0.285 78 L C -0.702 176.294 176.870 0.210 0.000 1.074 78 L CA 0.321 55.290 54.840 0.215 0.000 0.817 78 L CB 0.566 42.663 42.059 0.064 0.000 1.168 78 L HN 0.432 nan 8.230 nan 0.000 0.434 79 K N 5.200 125.784 120.400 0.307 0.000 2.306 79 K HA 0.512 4.832 4.320 0.000 0.000 0.236 79 K C -1.969 174.725 176.600 0.157 0.000 1.013 79 K CA -1.624 54.773 56.287 0.182 0.000 0.857 79 K CB 1.146 33.716 32.500 0.116 0.000 1.214 79 K HN 0.253 nan 8.250 nan 0.000 0.449 80 P HA -0.151 nan 4.420 nan 0.000 0.220 80 P C 0.257 177.615 177.300 0.096 0.000 1.148 80 P CA 1.228 64.373 63.100 0.075 0.000 0.803 80 P CB 0.102 31.829 31.700 0.046 0.000 0.782 81 N N -1.895 116.885 118.700 0.132 0.000 2.268 81 N HA 0.040 4.780 4.740 0.000 0.000 0.204 81 N C -0.250 175.388 175.510 0.212 0.000 1.124 81 N CA 0.071 53.209 53.050 0.147 0.000 0.838 81 N CB -0.508 38.057 38.487 0.131 0.000 0.994 81 N HN -0.145 nan 8.380 nan 0.000 0.489 82 S N 1.303 117.161 115.700 0.263 0.000 2.549 82 S HA 0.314 4.784 4.470 0.000 0.000 0.279 82 S C 0.119 174.800 174.600 0.135 0.000 1.321 82 S CA -0.277 58.093 58.200 0.283 0.000 1.054 82 S CB 0.774 64.189 63.200 0.359 0.000 0.899 82 S HN 0.238 nan 8.310 nan 0.000 0.497 83 R N 1.520 122.089 120.500 0.114 0.000 2.707 83 R HA 0.392 4.732 4.340 0.000 0.000 0.272 83 R C -1.347 174.974 176.300 0.036 0.000 1.011 83 R CA -0.720 55.407 56.100 0.046 0.000 0.893 83 R CB 0.990 31.307 30.300 0.027 0.000 1.233 83 R HN 0.535 nan 8.270 nan 0.000 0.464 84 L N 2.326 123.546 121.223 -0.005 0.000 2.268 84 L HA 0.200 4.540 4.340 0.000 0.000 0.289 84 L C 1.702 178.562 176.870 -0.016 0.000 1.064 84 L CA -0.613 54.215 54.840 -0.021 0.000 0.824 84 L CB 0.780 42.813 42.059 -0.044 0.000 1.202 84 L HN 0.854 nan 8.230 nan 0.000 0.433 85 C N -0.596 118.696 119.300 -0.015 0.000 2.443 85 C HA -0.099 4.361 4.460 0.000 0.000 0.290 85 C C 2.508 177.496 174.990 -0.003 0.000 1.476 85 C CA -0.010 59.003 59.018 -0.009 0.000 1.772 85 C CB -2.037 25.706 27.740 0.006 0.000 1.714 85 C HN 0.996 nan 8.230 nan 0.000 0.562 86 C N -0.962 118.331 119.300 -0.011 0.000 2.500 86 C HA 0.091 4.551 4.460 0.000 0.000 0.273 86 C C 2.271 177.256 174.990 -0.008 0.000 1.428 86 C CA 0.410 59.422 59.018 -0.010 0.000 1.766 86 C CB -1.239 26.490 27.740 -0.019 0.000 1.817 86 C HN 0.654 nan 8.230 nan 0.000 0.543 87 Q N 0.790 120.584 119.800 -0.010 0.000 2.319 87 Q HA 0.420 4.760 4.340 0.000 0.000 0.202 87 Q C 0.243 176.239 176.000 -0.005 0.000 0.896 87 Q CA 0.376 56.174 55.803 -0.008 0.000 0.942 87 Q CB 0.366 29.098 28.738 -0.010 0.000 1.083 87 Q HN 0.751 nan 8.270 nan 0.000 0.510 88 I N 1.889 122.455 120.570 -0.007 0.000 2.354 88 I HA 0.234 4.404 4.170 0.000 0.000 0.286 88 I C -0.470 175.642 176.117 -0.008 0.000 1.007 88 I CA -0.697 60.597 61.300 -0.010 0.000 1.167 88 I CB 1.180 39.166 38.000 -0.022 0.000 1.320 88 I HN -0.182 nan 8.210 nan 0.000 0.458 89 I N 6.454 127.021 120.570 -0.004 0.000 2.331 89 I HA 0.250 4.420 4.170 0.000 0.000 0.292 89 I C 0.335 176.450 176.117 -0.005 0.000 0.998 89 I CA -0.765 60.534 61.300 -0.002 0.000 1.267 89 I CB 1.219 39.219 38.000 0.001 0.000 1.386 89 I HN 0.566 nan 8.210 nan 0.000 0.476 90 M N 6.814 126.410 119.600 -0.006 0.000 2.239 90 M HA 0.214 4.694 4.480 0.000 0.000 0.348 90 M C 0.140 176.439 176.300 -0.002 0.000 1.239 90 M CA 0.561 55.855 55.300 -0.011 0.000 1.114 90 M CB 0.153 32.748 32.600 -0.010 0.000 1.641 90 M HN 0.819 nan 8.290 nan 0.000 0.453 91 T N 2.513 117.067 114.554 -0.000 0.000 2.868 91 T HA 0.578 4.928 4.350 0.000 0.000 0.306 91 T C -2.533 172.174 174.700 0.012 0.000 1.224 91 T CA -1.426 60.678 62.100 0.008 0.000 1.012 91 T CB 1.450 70.325 68.868 0.013 0.000 1.221 91 T HN 0.399 nan 8.240 nan 0.000 0.499 92 P HA -0.077 nan 4.420 nan 0.000 0.216 92 P C 1.339 178.658 177.300 0.032 0.000 1.150 92 P CA 1.136 64.247 63.100 0.018 0.000 0.843 92 P CB 0.091 31.800 31.700 0.015 0.000 0.787 93 E N -0.929 119.291 120.200 0.034 0.000 2.267 93 E HA -0.142 4.208 4.350 0.000 0.000 0.197 93 E C 1.312 177.966 176.600 0.090 0.000 0.998 93 E CA 0.784 57.214 56.400 0.049 0.000 0.830 93 E CB -0.358 29.365 29.700 0.039 0.000 0.751 93 E HN 0.333 nan 8.360 nan 0.000 0.491 94 L N 0.576 121.846 121.223 0.078 0.000 2.628 94 L HA 0.118 4.458 4.340 0.000 0.000 0.229 94 L C 0.392 177.289 176.870 0.045 0.000 1.137 94 L CA -0.505 54.395 54.840 0.101 0.000 0.909 94 L CB 0.030 42.102 42.059 0.022 0.000 1.137 94 L HN -0.066 nan 8.230 nan 0.000 0.470 95 D N 1.025 121.457 120.400 0.054 0.000 2.531 95 D HA 0.194 4.834 4.640 0.000 0.000 0.239 95 D C 1.308 177.638 176.300 0.049 0.000 1.144 95 D CA 1.703 55.717 54.000 0.024 0.000 0.869 95 D CB 0.604 41.425 40.800 0.036 0.000 1.160 95 D HN 0.323 nan 8.370 nan 0.000 0.484 96 G N 3.314 112.079 108.800 -0.057 0.000 2.175 96 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 96 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 96 G C 0.635 175.287 174.900 -0.414 0.000 0.982 96 G CA -0.037 45.023 45.100 -0.067 0.000 0.641 96 G HN 0.708 nan 8.290 nan 0.000 0.527 97 I N 1.381 121.471 120.570 -0.799 0.000 2.775 97 I HA 0.360 4.530 4.170 0.000 0.000 0.290 97 I C 0.231 175.831 176.117 -0.863 0.000 1.203 97 I CA -0.011 60.355 61.300 -1.557 0.000 1.433 97 I CB 0.653 38.095 38.000 -0.931 0.000 1.354 97 I HN -0.028 nan 8.210 nan 0.000 0.579 98 V N 7.849 127.306 119.914 -0.763 0.000 2.495 98 V HA 0.467 4.587 4.120 0.000 0.000 0.298 98 V C -0.376 175.559 176.094 -0.265 0.000 1.031 98 V CA -0.540 61.542 62.300 -0.362 0.000 0.871 98 V CB 1.665 33.395 31.823 -0.157 0.000 0.988 98 V HN 0.606 nan 8.190 nan 0.000 0.432 99 V N 0.677 120.436 119.914 -0.258 0.000 2.656 99 V HA 0.733 4.853 4.120 0.000 0.000 0.307 99 V C -1.025 175.023 176.094 -0.076 0.000 1.051 99 V CA -0.733 61.469 62.300 -0.164 0.000 0.893 99 V CB 2.002 33.684 31.823 -0.235 0.000 0.999 99 V HN 0.775 nan 8.190 nan 0.000 0.426 100 D N 2.950 123.362 120.400 0.019 0.000 2.193 100 D HA 0.611 5.251 4.640 0.000 0.000 0.244 100 D C -0.381 175.965 176.300 0.077 0.000 1.064 100 D CA -0.157 53.892 54.000 0.081 0.000 0.845 100 D CB 2.069 42.954 40.800 0.142 0.000 1.148 100 D HN 0.629 nan 8.370 nan 0.000 0.464 101 V N 4.765 124.706 119.914 0.045 0.000 2.439 101 V HA 0.377 4.497 4.120 0.000 0.000 0.282 101 V C -1.758 174.362 176.094 0.044 0.000 1.039 101 V CA -1.564 60.713 62.300 -0.039 0.000 0.913 101 V CB 1.198 32.998 31.823 -0.038 0.000 0.983 101 V HN 0.523 nan 8.190 nan 0.000 0.460 102 P HA 0.090 nan 4.420 nan 0.000 0.273 102 P C -0.102 177.202 177.300 0.006 0.000 1.250 102 P CA -0.117 63.017 63.100 0.056 0.000 0.793 102 P CB 0.748 32.361 31.700 -0.143 0.000 1.011 103 D N -0.341 119.976 120.400 -0.139 0.000 2.363 103 D HA -0.054 4.586 4.640 0.000 0.000 0.226 103 D C 0.594 176.855 176.300 -0.064 0.000 1.020 103 D CA 0.499 54.368 54.000 -0.218 0.000 0.892 103 D CB -0.028 40.409 40.800 -0.606 0.000 0.900 103 D HN 0.526 nan 8.370 nan 0.000 0.531 104 R N -2.192 118.292 120.500 -0.026 0.000 2.664 104 R HA 0.334 4.674 4.340 0.000 0.000 0.266 104 R C -0.457 175.845 176.300 0.003 0.000 1.046 104 R CA -0.775 55.339 56.100 0.022 0.000 0.885 104 R CB 0.737 31.063 30.300 0.044 0.000 1.254 104 R HN -0.291 nan 8.270 nan 0.000 0.465 105 Q N 0.450 120.237 119.800 -0.022 0.000 2.404 105 Q HA 0.195 4.535 4.340 0.000 0.000 0.262 105 Q C -0.298 175.573 176.000 -0.214 0.000 0.846 105 Q CA 0.794 56.495 55.803 -0.170 0.000 0.978 105 Q CB 0.596 29.134 28.738 -0.333 0.000 1.156 105 Q HN 0.563 nan 8.270 nan 0.000 0.548 106 W N 0.000 121.314 121.300 0.023 0.000 2.388 106 W HA 0.000 4.660 4.660 0.000 0.000 0.303 106 W CA 0.000 57.355 57.345 0.016 0.000 1.226 106 W CB 0.000 29.468 29.460 0.013 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535