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 2wp9_1_H DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDYVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.528 175.510 0.030 0.000 1.280 11 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 11 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 12 G N -0.686 108.134 108.800 0.032 0.000 2.572 12 G HA2 -0.040 3.921 3.960 0.000 0.000 0.216 12 G HA3 -0.040 3.921 3.960 0.000 0.000 0.216 12 G C 0.834 175.788 174.900 0.090 0.000 1.133 12 G CA 0.897 46.029 45.100 0.054 0.000 0.791 12 G HN 0.343 nan 8.290 nan 0.000 0.538 13 V N -0.037 119.922 119.914 0.075 0.000 2.453 13 V HA -0.176 3.944 4.120 0.000 0.000 0.247 13 V C 2.359 178.556 176.094 0.172 0.000 1.048 13 V CA 1.728 64.081 62.300 0.088 0.000 1.049 13 V CB -0.630 31.218 31.823 0.042 0.000 0.672 13 V HN 0.533 nan 8.190 nan 0.000 0.457 14 H N 0.206 119.300 119.070 0.040 0.000 2.290 14 H HA -0.200 4.356 4.556 0.000 0.000 0.298 14 H C 2.208 177.555 175.328 0.033 0.000 1.087 14 H CA 2.147 58.212 56.048 0.029 0.000 1.291 14 H CB 0.135 29.893 29.762 -0.006 0.000 1.369 14 H HN 0.403 nan 8.280 nan 0.000 0.492 15 D N 0.199 120.618 120.400 0.032 0.000 2.087 15 D HA -0.173 4.467 4.640 0.000 0.000 0.192 15 D C 2.080 178.381 176.300 0.001 0.000 0.993 15 D CA 0.926 54.895 54.000 -0.051 0.000 0.828 15 D CB -0.952 39.816 40.800 -0.053 0.000 0.968 15 D HN 0.284 nan 8.370 nan 0.000 0.448 16 F N 1.212 121.128 119.950 -0.056 0.000 2.085 16 F HA -0.270 4.257 4.527 0.000 0.000 0.299 16 F C 2.233 178.008 175.800 -0.041 0.000 1.096 16 F CA 1.554 59.532 58.000 -0.037 0.000 1.227 16 F CB -0.233 38.760 39.000 -0.012 0.000 0.983 16 F HN -0.056 nan 8.300 nan 0.000 0.482 17 I N -0.543 120.104 120.570 0.128 0.000 2.233 17 I HA -0.296 3.875 4.170 0.000 0.000 0.243 17 I C 2.372 178.443 176.117 -0.077 0.000 1.093 17 I CA 1.027 62.344 61.300 0.029 0.000 1.380 17 I CB -0.561 37.482 38.000 0.072 0.000 1.067 17 I HN 0.157 nan 8.210 nan 0.000 0.413 18 L N -0.009 121.135 121.223 -0.132 0.000 2.046 18 L HA -0.209 4.131 4.340 0.000 0.000 0.208 18 L C 2.657 179.485 176.870 -0.071 0.000 1.077 18 L CA 1.034 55.797 54.840 -0.129 0.000 0.747 18 L CB -0.563 41.368 42.059 -0.213 0.000 0.896 18 L HN 0.099 nan 8.230 nan 0.000 0.432 19 V N -0.002 119.840 119.914 -0.120 0.000 2.469 19 V HA -0.308 3.813 4.120 0.000 0.000 0.251 19 V C 2.609 178.690 176.094 -0.022 0.000 1.064 19 V CA 1.886 64.104 62.300 -0.136 0.000 1.066 19 V CB -0.393 31.269 31.823 -0.269 0.000 0.667 19 V HN 0.425 nan 8.190 nan 0.000 0.461 20 R N -0.933 119.506 120.500 -0.103 0.000 2.112 20 R HA 0.139 4.479 4.340 0.000 0.000 0.216 20 R C 2.386 178.682 176.300 -0.007 0.000 1.080 20 R CA 1.049 57.099 56.100 -0.082 0.000 0.996 20 R CB -0.472 29.700 30.300 -0.213 0.000 0.902 20 R HN 0.507 nan 8.270 nan 0.000 0.449 21 A N 1.119 123.934 122.820 -0.008 0.000 1.865 21 A HA -0.230 4.090 4.320 0.000 0.000 0.217 21 A C 2.264 179.874 177.584 0.043 0.000 1.191 21 A CA 2.387 54.432 52.037 0.014 0.000 0.623 21 A CB -1.285 17.715 19.000 -0.000 0.000 0.826 21 A HN 0.490 nan 8.150 nan 0.000 0.444 22 T N -1.833 112.765 114.554 0.073 0.000 2.788 22 T HA 0.008 4.358 4.350 0.000 0.000 0.268 22 T C 1.908 176.649 174.700 0.068 0.000 1.044 22 T CA 1.816 63.975 62.100 0.099 0.000 1.139 22 T CB -0.668 68.300 68.868 0.166 0.000 0.867 22 T HN 0.662 nan 8.240 nan 0.000 0.454 23 A N 1.319 124.201 122.820 0.102 0.000 1.972 23 A HA 0.130 4.450 4.320 0.000 0.000 0.219 23 A C 2.363 179.960 177.584 0.023 0.000 1.169 23 A CA 1.229 53.273 52.037 0.012 0.000 0.635 23 A CB -0.796 18.263 19.000 0.098 0.000 0.810 23 A HN 0.597 nan 8.150 nan 0.000 0.446 24 I N -0.748 119.848 120.570 0.045 0.000 2.163 24 I HA -0.202 3.968 4.170 0.000 0.000 0.240 24 I C 2.387 178.556 176.117 0.085 0.000 1.081 24 I CA 1.079 62.413 61.300 0.056 0.000 1.353 24 I CB -0.371 37.657 38.000 0.047 0.000 1.054 24 I HN 0.149 nan 8.210 nan 0.000 0.407 25 V N 1.178 121.144 119.914 0.088 0.000 2.252 25 V HA -0.315 3.805 4.120 0.000 0.000 0.249 25 V C 2.405 178.606 176.094 0.180 0.000 1.056 25 V CA 1.985 64.369 62.300 0.140 0.000 1.022 25 V CB -0.581 31.306 31.823 0.107 0.000 0.641 25 V HN 0.368 nan 8.190 nan 0.000 0.445 26 L N -0.483 120.798 121.223 0.096 0.000 2.083 26 L HA -0.175 4.165 4.340 0.000 0.000 0.209 26 L C 2.587 179.524 176.870 0.110 0.000 1.083 26 L CA 1.870 56.762 54.840 0.087 0.000 0.752 26 L CB -0.974 41.071 42.059 -0.024 0.000 0.899 26 L HN 0.372 nan 8.230 nan 0.000 0.433 27 T N 0.274 114.877 114.554 0.082 0.000 2.788 27 T HA -0.143 4.207 4.350 0.000 0.000 0.268 27 T C 1.963 176.736 174.700 0.122 0.000 1.044 27 T CA 1.147 63.297 62.100 0.082 0.000 1.139 27 T CB -0.187 68.720 68.868 0.064 0.000 0.867 27 T HN 0.198 nan 8.240 nan 0.000 0.454 28 L N -0.454 120.879 121.223 0.183 0.000 1.994 28 L HA -0.087 4.253 4.340 0.000 0.000 0.208 28 L C 2.370 179.365 176.870 0.209 0.000 1.071 28 L CA 1.574 56.575 54.840 0.267 0.000 0.745 28 L CB -0.666 41.628 42.059 0.393 0.000 0.892 28 L HN 0.219 nan 8.230 nan 0.000 0.431 29 Y N 0.750 120.994 120.300 -0.094 0.000 2.193 29 Y HA -0.271 4.279 4.550 0.000 0.000 0.285 29 Y C 2.333 178.136 175.900 -0.163 0.000 1.166 29 Y CA 1.510 59.273 58.100 -0.561 0.000 1.181 29 Y CB -0.208 37.941 38.460 -0.519 0.000 0.976 29 Y HN 0.046 nan 8.280 nan 0.000 0.520 30 I N -0.671 119.884 120.570 -0.026 0.000 2.353 30 I HA -0.286 3.884 4.170 0.000 0.000 0.248 30 I C 2.229 178.328 176.117 -0.029 0.000 1.119 30 I CA 1.117 62.387 61.300 -0.050 0.000 1.417 30 I CB -0.289 37.727 38.000 0.027 0.000 1.078 30 I HN 0.179 nan 8.210 nan 0.000 0.421 31 I N -0.304 120.287 120.570 0.035 0.000 2.286 31 I HA -0.337 3.833 4.170 0.000 0.000 0.248 31 I C 2.554 178.725 176.117 0.090 0.000 1.115 31 I CA 1.489 62.830 61.300 0.069 0.000 1.392 31 I CB -0.382 37.682 38.000 0.107 0.000 1.065 31 I HN 0.247 nan 8.210 nan 0.000 0.418 32 Y N 1.263 121.533 120.300 -0.051 0.000 2.133 32 Y HA -0.270 4.280 4.550 0.000 0.000 0.287 32 Y C 2.578 178.450 175.900 -0.047 0.000 1.134 32 Y CA 1.698 59.785 58.100 -0.022 0.000 1.133 32 Y CB -0.133 38.290 38.460 -0.061 0.000 0.987 32 Y HN -0.018 nan 8.280 nan 0.000 0.502 33 M N -0.850 118.583 119.600 -0.280 0.000 2.117 33 M HA -0.173 4.307 4.480 0.000 0.000 0.262 33 M C 2.204 178.543 176.300 0.066 0.000 1.065 33 M CA 1.139 56.320 55.300 -0.198 0.000 1.114 33 M CB -1.398 31.091 32.600 -0.184 0.000 1.361 33 M HN 0.253 nan 8.290 nan 0.000 0.408 34 V N 0.554 120.489 119.914 0.034 0.000 2.261 34 V HA -0.201 3.919 4.120 0.000 0.000 0.246 34 V C 2.670 178.786 176.094 0.036 0.000 1.047 34 V CA 2.162 64.505 62.300 0.072 0.000 1.015 34 V CB -1.627 30.209 31.823 0.022 0.000 0.642 34 V HN 0.558 nan 8.190 nan 0.000 0.446 35 G N -0.362 108.429 108.800 -0.016 0.000 2.681 35 G HA2 -0.421 3.539 3.960 0.000 0.000 0.220 35 G HA3 -0.421 3.539 3.960 0.000 0.000 0.220 35 G C 1.513 176.340 174.900 -0.122 0.000 1.210 35 G CA 1.619 46.688 45.100 -0.051 0.000 0.783 35 G HN 0.487 nan 8.290 nan 0.000 0.609 36 F N 0.870 120.588 119.950 -0.387 0.000 2.025 36 F HA -0.099 4.428 4.527 0.000 0.000 0.297 36 F C 2.437 177.994 175.800 -0.406 0.000 1.132 36 F CA 2.009 59.651 58.000 -0.597 0.000 1.191 36 F CB -0.667 37.577 39.000 -1.260 0.000 0.963 36 F HN 0.103 nan 8.300 nan 0.000 0.481 37 F N 0.573 120.325 119.950 -0.330 0.000 2.236 37 F HA -0.184 4.343 4.527 0.000 0.000 0.302 37 F C 2.408 178.030 175.800 -0.297 0.000 1.073 37 F CA 1.362 59.185 58.000 -0.296 0.000 1.336 37 F CB -1.075 37.904 39.000 -0.036 0.000 1.040 37 F HN 0.135 nan 8.300 nan 0.000 0.507 38 A N -1.129 121.647 122.820 -0.073 0.000 2.275 38 A HA 0.173 4.493 4.320 0.000 0.000 0.212 38 A C 0.918 178.418 177.584 -0.141 0.000 1.201 38 A CA 0.945 52.935 52.037 -0.077 0.000 0.843 38 A CB -0.711 18.264 19.000 -0.043 0.000 0.873 38 A HN 0.229 nan 8.150 nan 0.000 0.492 39 T N -3.389 111.015 114.554 -0.249 0.000 3.816 39 T HA 0.446 4.796 4.350 0.000 0.000 0.232 39 T C 0.142 174.648 174.700 -0.324 0.000 1.125 39 T CA 0.412 62.374 62.100 -0.230 0.000 1.609 39 T CB -0.287 68.477 68.868 -0.172 0.000 0.805 39 T HN 0.553 nan 8.240 nan 0.000 0.647 40 S N -0.908 114.591 115.700 -0.335 0.000 2.348 40 S HA 0.551 5.021 4.470 0.000 0.000 0.276 40 S C 1.543 176.017 174.600 -0.210 0.000 1.027 40 S CA 0.378 58.370 58.200 -0.346 0.000 1.386 40 S CB -0.342 62.461 63.200 -0.661 0.000 1.122 40 S HN 1.658 nan 8.310 nan 0.000 0.573 41 G N 2.961 111.658 108.800 -0.171 0.000 2.614 41 G HA2 -0.296 3.664 3.960 0.000 0.000 0.303 41 G HA3 -0.296 3.664 3.960 0.000 0.000 0.303 41 G C -0.385 174.465 174.900 -0.083 0.000 1.270 41 G CA 0.336 45.376 45.100 -0.101 0.000 0.988 41 G HN 0.598 nan 8.290 nan 0.000 0.551 42 E N 0.426 120.596 120.200 -0.051 0.000 3.434 42 E HA -0.066 4.284 4.350 0.000 0.000 0.248 42 E C 0.600 177.188 176.600 -0.020 0.000 0.895 42 E CA 0.678 57.062 56.400 -0.027 0.000 0.953 42 E CB -0.281 29.412 29.700 -0.012 0.000 0.893 42 E HN 0.425 nan 8.360 nan 0.000 0.570 43 L N 4.242 125.459 121.223 -0.008 0.000 2.512 43 L HA 0.051 4.391 4.340 0.000 0.000 0.247 43 L C 0.971 177.877 176.870 0.060 0.000 1.204 43 L CA -0.368 54.485 54.840 0.022 0.000 1.153 43 L CB 0.009 42.064 42.059 -0.007 0.000 1.415 43 L HN 0.406 nan 8.230 nan 0.000 0.406 44 T N -3.246 111.364 114.554 0.093 0.000 2.856 44 T HA -0.082 4.268 4.350 0.000 0.000 0.306 44 T C 1.049 175.877 174.700 0.212 0.000 1.062 44 T CA -0.200 61.978 62.100 0.131 0.000 1.083 44 T CB 0.736 69.674 68.868 0.117 0.000 0.984 44 T HN 0.387 nan 8.240 nan 0.000 0.542 45 Y N 0.614 120.983 120.300 0.116 0.000 2.315 45 Y HA -0.104 4.446 4.550 0.000 0.000 0.288 45 Y C 2.416 178.456 175.900 0.234 0.000 1.154 45 Y CA 2.061 60.266 58.100 0.174 0.000 1.229 45 Y CB -0.155 38.375 38.460 0.117 0.000 0.980 45 Y HN 0.929 nan 8.280 nan 0.000 0.540 46 E N -0.072 120.180 120.200 0.088 0.000 2.051 46 E HA -0.140 4.210 4.350 0.000 0.000 0.189 46 E C 2.174 178.792 176.600 0.030 0.000 0.979 46 E CA 1.645 58.041 56.400 -0.006 0.000 0.803 46 E CB -0.211 29.544 29.700 0.092 0.000 0.761 46 E HN 0.422 nan 8.360 nan 0.000 0.451 47 V N -0.647 119.337 119.914 0.117 0.000 2.515 47 V HA -0.168 3.952 4.120 0.000 0.000 0.250 47 V C 2.261 178.516 176.094 0.270 0.000 1.058 47 V CA 1.614 64.014 62.300 0.166 0.000 1.064 47 V CB -1.382 30.537 31.823 0.159 0.000 0.675 47 V HN 0.458 nan 8.190 nan 0.000 0.461 48 W N 0.718 122.068 121.300 0.085 0.000 2.352 48 W HA -0.194 4.466 4.660 0.000 0.000 0.322 48 W C 2.453 179.026 176.519 0.090 0.000 1.208 48 W CA 2.132 59.553 57.345 0.127 0.000 1.286 48 W CB -0.188 29.335 29.460 0.105 0.000 1.167 48 W HN 0.303 nan 8.180 nan 0.000 0.469 49 I N 1.331 121.870 120.570 -0.051 0.000 2.335 49 I HA -0.213 3.958 4.170 0.000 0.000 0.251 49 I C 2.474 178.520 176.117 -0.118 0.000 1.129 49 I CA 1.872 63.049 61.300 -0.204 0.000 1.402 49 I CB -0.820 36.932 38.000 -0.412 0.000 1.069 49 I HN 0.051 nan 8.210 nan 0.000 0.424 50 G N 0.242 109.009 108.800 -0.054 0.000 2.402 50 G HA2 -0.330 3.630 3.960 0.000 0.000 0.216 50 G HA3 -0.330 3.630 3.960 0.000 0.000 0.216 50 G C 1.489 176.364 174.900 -0.041 0.000 1.162 50 G CA 0.648 45.735 45.100 -0.022 0.000 0.777 50 G HN 0.413 nan 8.290 nan 0.000 0.539 51 F N 1.135 120.928 119.950 -0.262 0.000 2.046 51 F HA 0.033 4.560 4.527 0.000 0.000 0.297 51 F C 2.115 177.598 175.800 -0.527 0.000 1.123 51 F CA 1.057 58.755 58.000 -0.504 0.000 1.199 51 F CB -0.500 37.866 39.000 -1.056 0.000 0.972 51 F HN 0.109 nan 8.300 nan 0.000 0.474 52 F N 0.181 119.763 119.950 -0.613 0.000 2.699 52 F HA 0.073 4.600 4.527 0.000 0.000 0.298 52 F C 2.294 177.870 175.800 -0.374 0.000 1.154 52 F CA 0.734 58.372 58.000 -0.604 0.000 1.457 52 F CB -0.903 37.747 39.000 -0.583 0.000 1.106 52 F HN 0.099 nan 8.300 nan 0.000 0.585 53 A N -1.135 121.597 122.820 -0.146 0.000 2.072 53 A HA -0.009 4.311 4.320 0.000 0.000 0.216 53 A C 1.501 179.022 177.584 -0.106 0.000 1.156 53 A CA 0.389 52.369 52.037 -0.096 0.000 0.701 53 A CB -0.557 18.404 19.000 -0.065 0.000 0.816 53 A HN 0.155 nan 8.150 nan 0.000 0.458 54 S N 0.030 115.635 115.700 -0.158 0.000 2.546 54 S HA 0.317 4.787 4.470 0.000 0.000 0.290 54 S C 1.450 176.000 174.600 -0.084 0.000 1.290 54 S CA 0.181 58.316 58.200 -0.108 0.000 1.069 54 S CB 0.791 63.916 63.200 -0.124 0.000 0.846 54 S HN 0.835 nan 8.310 nan 0.000 0.495 55 A N 5.769 128.571 122.820 -0.030 0.000 1.892 55 A HA -0.100 4.220 4.320 0.000 0.000 0.218 55 A C 1.802 179.368 177.584 -0.031 0.000 1.188 55 A CA 1.962 53.982 52.037 -0.028 0.000 0.631 55 A CB -1.141 17.856 19.000 -0.004 0.000 0.822 55 A HN 0.991 nan 8.150 nan 0.000 0.447 56 F N 1.094 120.975 119.950 -0.116 0.000 2.095 56 F HA -0.195 4.332 4.527 0.000 0.000 0.298 56 F C 2.626 178.343 175.800 -0.138 0.000 1.104 56 F CA 2.420 60.344 58.000 -0.127 0.000 1.232 56 F CB -0.564 38.382 39.000 -0.092 0.000 0.987 56 F HN 0.224 nan 8.300 nan 0.000 0.475 57 T N 0.176 114.695 114.554 -0.058 0.000 2.777 57 T HA -0.168 4.182 4.350 0.000 0.000 0.266 57 T C 1.956 176.544 174.700 -0.187 0.000 1.040 57 T CA 1.449 63.407 62.100 -0.236 0.000 1.141 57 T CB -0.203 68.159 68.868 -0.842 0.000 0.868 57 T HN 0.197 nan 8.240 nan 0.000 0.444 58 K N 0.495 120.792 120.400 -0.172 0.000 1.991 58 K HA -0.095 4.225 4.320 0.000 0.000 0.212 58 K C 2.334 178.844 176.600 -0.150 0.000 1.049 58 K CA 1.255 57.464 56.287 -0.129 0.000 0.932 58 K CB -0.592 31.840 32.500 -0.114 0.000 0.717 58 K HN 0.118 nan 8.250 nan 0.000 0.441 59 V N 1.142 120.947 119.914 -0.182 0.000 2.233 59 V HA -0.272 3.848 4.120 0.000 0.000 0.247 59 V C 1.990 177.975 176.094 -0.180 0.000 1.050 59 V CA 1.861 64.035 62.300 -0.210 0.000 1.010 59 V CB -0.518 31.142 31.823 -0.273 0.000 0.637 59 V HN 0.305 nan 8.190 nan 0.000 0.444 60 F N 0.573 120.267 119.950 -0.425 0.000 2.120 60 F HA -0.290 4.237 4.527 0.000 0.000 0.300 60 F C 2.542 178.163 175.800 -0.298 0.000 1.095 60 F CA 1.841 59.617 58.000 -0.373 0.000 1.249 60 F CB -0.033 38.691 39.000 -0.460 0.000 0.995 60 F HN 0.194 nan 8.300 nan 0.000 0.480 61 T N 0.984 115.543 114.554 0.008 0.000 2.737 61 T HA -0.171 4.179 4.350 0.000 0.000 0.265 61 T C 1.919 176.471 174.700 -0.248 0.000 1.038 61 T CA 1.288 63.279 62.100 -0.182 0.000 1.144 61 T CB -0.436 68.470 68.868 0.064 0.000 0.866 61 T HN 0.194 nan 8.240 nan 0.000 0.434 62 L N 0.495 121.603 121.223 -0.191 0.000 2.046 62 L HA -0.073 4.267 4.340 0.000 0.000 0.208 62 L C 2.427 179.299 176.870 0.004 0.000 1.077 62 L CA 0.703 55.424 54.840 -0.199 0.000 0.747 62 L CB -0.539 41.322 42.059 -0.330 0.000 0.896 62 L HN 0.210 nan 8.230 nan 0.000 0.432 63 L N 0.241 121.463 121.223 -0.003 0.000 2.013 63 L HA -0.235 4.105 4.340 0.000 0.000 0.212 63 L C 2.620 179.511 176.870 0.035 0.000 1.073 63 L CA 2.221 57.092 54.840 0.052 0.000 0.753 63 L CB -0.971 41.079 42.059 -0.014 0.000 0.890 63 L HN 0.201 nan 8.230 nan 0.000 0.432 64 A N -0.875 121.845 122.820 -0.167 0.000 1.933 64 A HA -0.176 4.145 4.320 0.000 0.000 0.218 64 A C 2.303 179.801 177.584 -0.144 0.000 1.175 64 A CA 1.928 53.783 52.037 -0.303 0.000 0.628 64 A CB -0.825 17.569 19.000 -1.011 0.000 0.814 64 A HN 0.515 nan 8.150 nan 0.000 0.444 65 L N -2.213 118.930 121.223 -0.134 0.000 2.046 65 L HA -0.162 4.178 4.340 0.000 0.000 0.208 65 L C 2.469 179.326 176.870 -0.022 0.000 1.077 65 L CA 1.294 56.087 54.840 -0.078 0.000 0.747 65 L CB -0.528 41.450 42.059 -0.135 0.000 0.896 65 L HN 0.380 nan 8.230 nan 0.000 0.432 66 F N -0.099 119.848 119.950 -0.006 0.000 2.134 66 F HA -0.239 4.288 4.527 0.000 0.000 0.299 66 F C 2.763 178.589 175.800 0.044 0.000 1.097 66 F CA 1.676 59.695 58.000 0.033 0.000 1.264 66 F CB -0.543 38.469 39.000 0.019 0.000 1.001 66 F HN -0.031 nan 8.300 nan 0.000 0.479 67 S N 0.276 116.104 115.700 0.214 0.000 2.382 67 S HA -0.173 4.297 4.470 0.000 0.000 0.228 67 S C 2.107 176.798 174.600 0.151 0.000 1.027 67 S CA 1.302 59.590 58.200 0.147 0.000 0.991 67 S CB -0.508 62.741 63.200 0.083 0.000 0.823 67 S HN 0.275 nan 8.310 nan 0.000 0.469 68 I N 1.017 121.657 120.570 0.117 0.000 2.315 68 I HA -0.156 4.014 4.170 0.000 0.000 0.248 68 I C 2.248 178.488 176.117 0.205 0.000 1.117 68 I CA 0.567 61.956 61.300 0.149 0.000 1.404 68 I CB -0.300 37.775 38.000 0.125 0.000 1.071 68 I HN 0.229 nan 8.210 nan 0.000 0.419 69 L N 1.116 122.440 121.223 0.169 0.000 1.990 69 L HA -0.234 4.106 4.340 0.000 0.000 0.213 69 L C 2.314 179.321 176.870 0.229 0.000 1.072 69 L CA 2.076 57.011 54.840 0.159 0.000 0.755 69 L CB -0.470 41.643 42.059 0.089 0.000 0.889 69 L HN 0.137 nan 8.230 nan 0.000 0.432 70 I N -1.446 119.264 120.570 0.232 0.000 2.233 70 I HA -0.281 3.889 4.170 0.000 0.000 0.243 70 I C 2.552 178.805 176.117 0.228 0.000 1.093 70 I CA 1.568 63.009 61.300 0.235 0.000 1.380 70 I CB -0.573 37.533 38.000 0.177 0.000 1.067 70 I HN 0.442 nan 8.210 nan 0.000 0.413 71 H N 1.049 120.189 119.070 0.117 0.000 2.357 71 H HA -0.080 4.477 4.556 0.000 0.000 0.301 71 H C 2.178 177.562 175.328 0.093 0.000 1.082 71 H CA 1.732 57.826 56.048 0.076 0.000 1.342 71 H CB 0.162 29.961 29.762 0.062 0.000 1.389 71 H HN 0.293 nan 8.280 nan 0.000 0.511 72 A N 0.857 123.863 122.820 0.311 0.000 2.016 72 A HA -0.095 4.225 4.320 0.000 0.000 0.217 72 A C 2.337 180.068 177.584 0.245 0.000 1.162 72 A CA 0.671 52.864 52.037 0.260 0.000 0.662 72 A CB -1.216 17.952 19.000 0.280 0.000 0.812 72 A HN 0.829 nan 8.150 nan 0.000 0.450 73 W N 0.838 122.183 121.300 0.076 0.000 2.354 73 W HA -0.210 4.450 4.660 0.000 0.000 0.315 73 W C 1.583 178.148 176.519 0.078 0.000 1.206 73 W CA 1.658 59.041 57.345 0.064 0.000 1.290 73 W CB -0.233 29.249 29.460 0.037 0.000 1.152 73 W HN 0.302 nan 8.180 nan 0.000 0.489 74 I N 1.448 121.844 120.570 -0.290 0.000 2.163 74 I HA -0.275 3.895 4.170 0.000 0.000 0.243 74 I C 2.774 178.755 176.117 -0.227 0.000 1.085 74 I CA 1.852 62.915 61.300 -0.394 0.000 1.347 74 I CB -1.317 36.530 38.000 -0.254 0.000 1.044 74 I HN 0.097 nan 8.210 nan 0.000 0.408 75 G N 0.698 109.395 108.800 -0.171 0.000 2.433 75 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 75 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 75 G C 1.625 176.490 174.900 -0.058 0.000 1.186 75 G CA 0.516 45.549 45.100 -0.112 0.000 0.779 75 G HN 0.116 nan 8.290 nan 0.000 0.543 76 M N -0.803 118.785 119.600 -0.020 0.000 2.213 76 M HA 0.019 4.500 4.480 0.000 0.000 0.263 76 M C 2.160 178.417 176.300 -0.072 0.000 1.062 76 M CA 0.460 55.768 55.300 0.014 0.000 1.105 76 M CB -1.111 31.570 32.600 0.135 0.000 1.385 76 M HN 0.567 nan 8.290 nan 0.000 0.417 77 W N 1.863 122.888 121.300 -0.458 0.000 2.358 77 W HA -0.224 4.436 4.660 0.000 0.000 0.303 77 W C 2.303 178.633 176.519 -0.314 0.000 1.208 77 W CA 1.723 58.743 57.345 -0.542 0.000 1.274 77 W CB -0.281 28.602 29.460 -0.962 0.000 1.138 77 W HN 0.314 nan 8.180 nan 0.000 0.515 78 Q N -0.406 119.332 119.800 -0.104 0.000 2.050 78 Q HA -0.233 4.108 4.340 0.000 0.000 0.202 78 Q C 2.136 177.921 176.000 -0.358 0.000 0.980 78 Q CA 2.428 58.092 55.803 -0.232 0.000 0.840 78 Q CB -0.746 27.956 28.738 -0.060 0.000 0.898 78 Q HN 0.214 nan 8.270 nan 0.000 0.424 79 V N 1.246 121.011 119.914 -0.249 0.000 2.255 79 V HA -0.284 3.836 4.120 0.000 0.000 0.247 79 V C 2.262 178.164 176.094 -0.319 0.000 1.051 79 V CA 1.683 63.826 62.300 -0.261 0.000 1.018 79 V CB -0.665 31.121 31.823 -0.062 0.000 0.641 79 V HN 0.360 nan 8.190 nan 0.000 0.445 80 L N 0.751 121.828 121.223 -0.242 0.000 2.042 80 L HA -0.192 4.148 4.340 0.000 0.000 0.210 80 L C 2.630 179.310 176.870 -0.317 0.000 1.076 80 L CA 2.201 56.920 54.840 -0.202 0.000 0.749 80 L CB -1.143 40.827 42.059 -0.148 0.000 0.893 80 L HN 0.607 nan 8.230 nan 0.000 0.432 81 T N -5.161 109.067 114.554 -0.544 0.000 3.160 81 T HA -0.061 4.289 4.350 0.000 0.000 0.257 81 T C 1.185 175.633 174.700 -0.421 0.000 1.147 81 T CA 0.601 62.370 62.100 -0.551 0.000 1.064 81 T CB -0.105 68.217 68.868 -0.910 0.000 0.949 81 T HN 0.184 nan 8.240 nan 0.000 0.526 82 D N 0.327 120.442 120.400 -0.476 0.000 2.259 82 D HA 0.111 4.751 4.640 0.000 0.000 0.216 82 D C 1.042 177.153 176.300 -0.315 0.000 0.961 82 D CA 0.835 54.532 54.000 -0.504 0.000 0.878 82 D CB -0.007 40.252 40.800 -0.902 0.000 1.009 82 D HN 0.465 nan 8.370 nan 0.000 0.490 83 Y N -0.186 120.054 120.300 -0.101 0.000 2.481 83 Y HA 0.271 4.821 4.550 0.000 0.000 0.258 83 Y C 0.636 176.499 175.900 -0.061 0.000 1.103 83 Y CA -0.268 57.791 58.100 -0.068 0.000 1.287 83 Y CB 0.481 38.910 38.460 -0.052 0.000 1.108 83 Y HN -0.292 nan 8.280 nan 0.000 0.529 84 V N 2.160 122.098 119.914 0.041 0.000 2.257 84 V HA 0.230 4.351 4.120 0.000 0.000 0.269 84 V C 0.637 176.720 176.094 -0.018 0.000 1.040 84 V CA -0.757 61.553 62.300 0.017 0.000 0.813 84 V CB 1.136 32.966 31.823 0.012 0.000 1.065 84 V HN 0.043 nan 8.190 nan 0.000 0.457 85 K N 3.211 123.608 120.400 -0.005 0.000 2.044 85 K HA 0.129 4.449 4.320 0.000 0.000 0.204 85 K C -1.229 175.366 176.600 -0.008 0.000 1.049 85 K CA 0.479 56.757 56.287 -0.016 0.000 0.945 85 K CB -1.103 31.393 32.500 -0.007 0.000 0.724 85 K HN 0.474 nan 8.250 nan 0.000 0.440 86 P HA -0.023 nan 4.420 nan 0.000 0.262 86 P C 0.812 178.118 177.300 0.010 0.000 1.199 86 P CA 0.006 63.110 63.100 0.006 0.000 0.763 86 P CB 0.430 32.136 31.700 0.009 0.000 0.790 87 L N 4.840 126.070 121.223 0.013 0.000 1.989 87 L HA -0.238 4.102 4.340 0.000 0.000 0.211 87 L C 2.182 179.070 176.870 0.029 0.000 1.071 87 L CA 2.567 57.420 54.840 0.022 0.000 0.749 87 L CB -1.316 40.758 42.059 0.025 0.000 0.890 87 L HN 0.455 nan 8.230 nan 0.000 0.431 88 A N -0.795 122.039 122.820 0.025 0.000 1.883 88 A HA -0.228 4.092 4.320 0.000 0.000 0.217 88 A C 2.246 179.847 177.584 0.028 0.000 1.186 88 A CA 1.991 54.044 52.037 0.026 0.000 0.624 88 A CB -1.160 17.852 19.000 0.020 0.000 0.822 88 A HN 0.500 nan 8.150 nan 0.000 0.444 89 L N -0.236 121.002 121.223 0.024 0.000 2.079 89 L HA -0.135 4.205 4.340 0.000 0.000 0.210 89 L C 2.373 179.263 176.870 0.034 0.000 1.081 89 L CA 2.413 57.268 54.840 0.026 0.000 0.752 89 L CB -0.638 41.434 42.059 0.021 0.000 0.896 89 L HN 0.466 nan 8.230 nan 0.000 0.433 90 R N -0.917 119.603 120.500 0.034 0.000 2.062 90 R HA -0.074 4.266 4.340 0.000 0.000 0.229 90 R C 2.340 178.686 176.300 0.076 0.000 1.128 90 R CA 1.530 57.656 56.100 0.042 0.000 0.960 90 R CB -0.303 30.008 30.300 0.018 0.000 0.855 90 R HN 0.421 nan 8.270 nan 0.000 0.432 91 L N 0.325 121.595 121.223 0.077 0.000 2.043 91 L HA -0.266 4.075 4.340 0.000 0.000 0.212 91 L C 2.667 179.582 176.870 0.076 0.000 1.075 91 L CA 1.605 56.501 54.840 0.093 0.000 0.752 91 L CB -0.393 41.710 42.059 0.073 0.000 0.891 91 L HN 0.350 nan 8.230 nan 0.000 0.432 92 M N -0.655 118.977 119.600 0.053 0.000 2.080 92 M HA -0.263 4.217 4.480 0.000 0.000 0.260 92 M C 2.324 178.653 176.300 0.049 0.000 1.068 92 M CA 1.846 57.171 55.300 0.040 0.000 1.109 92 M CB -0.427 32.191 32.600 0.030 0.000 1.342 92 M HN 0.248 nan 8.290 nan 0.000 0.405 93 L N -0.464 120.798 121.223 0.064 0.000 2.131 93 L HA -0.235 4.105 4.340 0.000 0.000 0.210 93 L C 2.501 179.443 176.870 0.120 0.000 1.092 93 L CA 1.284 56.171 54.840 0.078 0.000 0.759 93 L CB -0.542 41.563 42.059 0.076 0.000 0.903 93 L HN 0.401 nan 8.230 nan 0.000 0.435 94 Q N -0.570 119.329 119.800 0.164 0.000 2.079 94 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 94 Q C 2.193 178.237 176.000 0.072 0.000 0.974 94 Q CA 1.258 57.216 55.803 0.260 0.000 0.840 94 Q CB -0.172 28.803 28.738 0.396 0.000 0.898 94 Q HN 0.306 nan 8.270 nan 0.000 0.430 95 L N 0.200 121.441 121.223 0.029 0.000 1.989 95 L HA -0.195 4.145 4.340 0.000 0.000 0.211 95 L C 2.106 178.949 176.870 -0.045 0.000 1.071 95 L CA 1.649 56.468 54.840 -0.035 0.000 0.749 95 L CB -0.757 41.293 42.059 -0.016 0.000 0.890 95 L HN 0.016 nan 8.230 nan 0.000 0.431 96 V N 0.035 119.943 119.914 -0.010 0.000 2.233 96 V HA -0.356 3.764 4.120 0.000 0.000 0.247 96 V C 2.546 178.619 176.094 -0.036 0.000 1.050 96 V CA 2.439 64.727 62.300 -0.019 0.000 1.010 96 V CB -0.567 31.259 31.823 0.004 0.000 0.637 96 V HN 0.475 nan 8.190 nan 0.000 0.444 97 I N -0.472 120.106 120.570 0.012 0.000 2.194 97 I HA -0.251 3.919 4.170 0.000 0.000 0.246 97 I C 2.333 178.413 176.117 -0.061 0.000 1.093 97 I CA 1.354 62.670 61.300 0.027 0.000 1.355 97 I CB -0.446 37.664 38.000 0.183 0.000 1.046 97 I HN 0.152 nan 8.210 nan 0.000 0.413 98 V N 0.050 119.872 119.914 -0.152 0.000 2.323 98 V HA -0.211 3.909 4.120 0.000 0.000 0.244 98 V C 2.414 178.371 176.094 -0.228 0.000 1.041 98 V CA 1.481 63.596 62.300 -0.308 0.000 1.025 98 V CB -0.275 31.222 31.823 -0.543 0.000 0.656 98 V HN 0.216 nan 8.190 nan 0.000 0.451 99 V N 0.492 120.299 119.914 -0.179 0.000 2.282 99 V HA -0.317 3.803 4.120 0.000 0.000 0.249 99 V C 2.733 178.718 176.094 -0.181 0.000 1.057 99 V CA 2.193 64.404 62.300 -0.148 0.000 1.032 99 V CB -1.259 30.501 31.823 -0.104 0.000 0.645 99 V HN 0.568 nan 8.190 nan 0.000 0.447 100 A N -0.236 122.451 122.820 -0.222 0.000 1.865 100 A HA -0.220 4.100 4.320 0.000 0.000 0.217 100 A C 2.230 179.407 177.584 -0.678 0.000 1.191 100 A CA 2.141 53.947 52.037 -0.386 0.000 0.623 100 A CB -0.683 18.101 19.000 -0.361 0.000 0.826 100 A HN 0.501 nan 8.150 nan 0.000 0.444 101 L N -0.576 120.341 121.223 -0.510 0.000 2.081 101 L HA -0.202 4.138 4.340 0.000 0.000 0.212 101 L C 2.510 179.269 176.870 -0.185 0.000 1.080 101 L CA 1.233 55.849 54.840 -0.374 0.000 0.754 101 L CB -0.459 41.525 42.059 -0.124 0.000 0.893 101 L HN 0.288 nan 8.230 nan 0.000 0.433 102 V N -1.325 118.489 119.914 -0.166 0.000 2.407 102 V HA -0.193 3.927 4.120 0.000 0.000 0.245 102 V C 2.380 178.450 176.094 -0.041 0.000 1.041 102 V CA 1.131 63.370 62.300 -0.100 0.000 1.040 102 V CB 0.016 31.775 31.823 -0.107 0.000 0.671 102 V HN 0.150 nan 8.190 nan 0.000 0.455 103 V N -0.524 119.359 119.914 -0.050 0.000 2.278 103 V HA -0.325 3.795 4.120 0.000 0.000 0.251 103 V C 2.335 178.558 176.094 0.215 0.000 1.062 103 V CA 2.290 64.618 62.300 0.047 0.000 1.038 103 V CB -0.839 30.988 31.823 0.007 0.000 0.646 103 V HN 0.471 nan 8.190 nan 0.000 0.447 104 Y N 0.146 120.471 120.300 0.042 0.000 2.040 104 Y HA -0.261 4.289 4.550 0.000 0.000 0.275 104 Y C 2.610 178.543 175.900 0.055 0.000 1.171 104 Y CA 1.429 59.571 58.100 0.070 0.000 1.123 104 Y CB -1.505 36.979 38.460 0.039 0.000 0.963 104 Y HN 0.099 nan 8.280 nan 0.000 0.493 105 V N 0.239 120.245 119.914 0.152 0.000 2.287 105 V HA -0.311 3.809 4.120 0.000 0.000 0.248 105 V C 2.412 178.579 176.094 0.122 0.000 1.053 105 V CA 1.984 64.281 62.300 -0.004 0.000 1.027 105 V CB -0.775 30.909 31.823 -0.232 0.000 0.646 105 V HN 0.326 nan 8.190 nan 0.000 0.447 106 I N -1.346 119.309 120.570 0.142 0.000 2.233 106 I HA -0.236 3.934 4.170 0.000 0.000 0.243 106 I C 2.458 178.705 176.117 0.217 0.000 1.093 106 I CA 1.811 63.213 61.300 0.170 0.000 1.380 106 I CB -0.504 37.546 38.000 0.082 0.000 1.067 106 I HN 0.322 nan 8.210 nan 0.000 0.413 107 Y N 2.105 122.463 120.300 0.097 0.000 2.207 107 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 107 Y C 2.351 178.292 175.900 0.068 0.000 1.156 107 Y CA 1.436 59.584 58.100 0.080 0.000 1.182 107 Y CB -0.848 37.660 38.460 0.079 0.000 0.979 107 Y HN 0.095 nan 8.280 nan 0.000 0.521 108 G N -0.955 107.847 108.800 0.004 0.000 2.418 108 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 108 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 108 G C 1.674 176.492 174.900 -0.136 0.000 1.158 108 G CA 0.809 45.833 45.100 -0.126 0.000 0.771 108 G HN 0.465 nan 8.290 nan 0.000 0.545 109 F N 0.235 120.121 119.950 -0.105 0.000 2.161 109 F HA -0.091 4.436 4.527 0.000 0.000 0.300 109 F C 2.783 178.524 175.800 -0.099 0.000 1.089 109 F CA 0.909 58.863 58.000 -0.078 0.000 1.282 109 F CB 0.098 39.071 39.000 -0.046 0.000 1.010 109 F HN 0.010 nan 8.300 nan 0.000 0.485 110 V N -1.470 118.481 119.914 0.062 0.000 2.446 110 V HA -0.179 3.941 4.120 0.000 0.000 0.244 110 V C 2.128 178.146 176.094 -0.125 0.000 1.039 110 V CA 1.023 63.314 62.300 -0.015 0.000 1.045 110 V CB -0.078 31.740 31.823 -0.009 0.000 0.681 110 V HN 0.081 nan 8.190 nan 0.000 0.459 111 V N 0.716 120.451 119.914 -0.298 0.000 2.392 111 V HA -0.203 3.917 4.120 0.000 0.000 0.249 111 V C 2.457 178.440 176.094 -0.185 0.000 1.059 111 V CA 2.420 64.535 62.300 -0.308 0.000 1.051 111 V CB -0.122 31.415 31.823 -0.478 0.000 0.658 111 V HN 0.580 nan 8.190 nan 0.000 0.455 112 V N -3.559 116.263 119.914 -0.152 0.000 2.685 112 V HA 0.032 4.152 4.120 0.000 0.000 0.244 112 V C 2.432 178.490 176.094 -0.060 0.000 1.054 112 V CA 1.483 63.716 62.300 -0.112 0.000 1.076 112 V CB -1.223 30.529 31.823 -0.118 0.000 0.725 112 V HN 0.548 nan 8.190 nan 0.000 0.467 113 W N 1.014 122.302 121.300 -0.020 0.000 2.538 113 W HA 0.348 5.008 4.660 0.000 0.000 0.254 113 W C 1.967 178.491 176.519 0.007 0.000 1.249 113 W CA 0.417 57.776 57.345 0.023 0.000 1.253 113 W CB -1.016 28.502 29.460 0.096 0.000 1.130 113 W HN 0.604 nan 8.180 nan 0.000 0.618 114 G N 0.110 108.902 108.800 -0.014 0.000 3.518 114 G HA2 0.386 4.346 3.960 0.000 0.000 0.273 114 G HA3 0.386 4.346 3.960 0.000 0.000 0.273 114 G C -0.014 174.880 174.900 -0.010 0.000 1.199 114 G CA 0.553 45.648 45.100 -0.009 0.000 0.899 114 G HN 0.268 nan 8.290 nan 0.000 0.533 115 V N 0.000 119.904 119.914 -0.017 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 115 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556