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 3fdr_1_A DATA FIRST_RESID 5 DATA SEQUENCE LQLDKLVNEM TQHYENSVPE DLTVHVGDIV AAPLPTNGSW YRARVLGTLE DATA SEQUENCE NGNLDLYFVD FGDNGDCPLK DLRALRSDFL SLPFQAIEC 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.889 176.870 0.032 0.000 1.165 5 L CA 0.000 54.857 54.840 0.028 0.000 0.813 5 L CB 0.000 42.075 42.059 0.027 0.000 0.961 6 Q N -0.330 119.487 119.800 0.028 0.000 2.084 6 Q HA -0.150 4.182 4.340 -0.014 0.000 0.202 6 Q C 2.169 178.194 176.000 0.041 0.000 0.978 6 Q CA 1.949 57.772 55.803 0.035 0.000 0.844 6 Q CB 0.185 28.942 28.738 0.032 0.000 0.898 6 Q HN 0.782 nan 8.270 nan 0.000 0.426 7 L N 1.258 122.499 121.223 0.030 0.000 2.027 7 L HA -0.173 4.159 4.340 -0.014 0.000 0.206 7 L C 1.387 178.300 176.870 0.070 0.000 1.074 7 L CA 1.930 56.788 54.840 0.029 0.000 0.745 7 L CB -0.490 41.546 42.059 -0.039 0.000 0.898 7 L HN 0.105 nan 8.230 nan 0.000 0.433 8 D N -0.607 119.838 120.400 0.076 0.000 2.149 8 D HA -0.212 4.420 4.640 -0.014 0.000 0.198 8 D C 2.228 178.563 176.300 0.058 0.000 0.990 8 D CA 1.434 55.486 54.000 0.087 0.000 0.839 8 D CB -0.296 40.548 40.800 0.073 0.000 0.948 8 D HN 0.278 nan 8.370 nan 0.000 0.460 9 K N 0.691 121.121 120.400 0.050 0.000 2.026 9 K HA -0.119 4.193 4.320 -0.014 0.000 0.208 9 K C 2.230 178.858 176.600 0.045 0.000 1.048 9 K CA 0.628 56.941 56.287 0.044 0.000 0.929 9 K CB -0.947 31.580 32.500 0.045 0.000 0.713 9 K HN 0.185 nan 8.250 nan 0.000 0.439 10 L N 0.760 122.016 121.223 0.055 0.000 2.012 10 L HA -0.062 4.270 4.340 -0.014 0.000 0.210 10 L C 2.400 179.256 176.870 -0.023 0.000 1.073 10 L CA 1.875 56.745 54.840 0.050 0.000 0.748 10 L CB -0.697 41.412 42.059 0.083 0.000 0.891 10 L HN 0.174 nan 8.230 nan 0.000 0.431 11 V N 0.197 120.110 119.914 -0.002 0.000 2.287 11 V HA -0.358 3.754 4.120 -0.014 0.000 0.248 11 V C 2.287 178.327 176.094 -0.090 0.000 1.053 11 V CA 2.348 64.600 62.300 -0.079 0.000 1.027 11 V CB -1.034 30.777 31.823 -0.020 0.000 0.646 11 V HN 0.556 nan 8.190 nan 0.000 0.447 12 N N -0.401 118.280 118.700 -0.032 0.000 2.120 12 N HA -0.168 4.564 4.740 -0.014 0.000 0.188 12 N C 1.983 177.478 175.510 -0.024 0.000 1.024 12 N CA 1.569 54.608 53.050 -0.019 0.000 0.852 12 N CB -0.173 38.318 38.487 0.006 0.000 1.003 12 N HN 0.433 nan 8.380 nan 0.000 0.424 13 E N 0.324 120.513 120.200 -0.019 0.000 2.051 13 E HA -0.131 4.211 4.350 -0.014 0.000 0.192 13 E C 2.037 178.574 176.600 -0.105 0.000 0.991 13 E CA 1.079 57.481 56.400 0.004 0.000 0.799 13 E CB -0.338 29.425 29.700 0.106 0.000 0.748 13 E HN 0.466 nan 8.360 nan 0.000 0.449 14 M N 0.239 119.661 119.600 -0.297 0.000 2.159 14 M HA -0.135 4.337 4.480 -0.014 0.000 0.263 14 M C 2.559 178.806 176.300 -0.088 0.000 1.063 14 M CA 1.651 56.718 55.300 -0.390 0.000 1.110 14 M CB -0.527 31.854 32.600 -0.366 0.000 1.374 14 M HN 0.265 nan 8.290 nan 0.000 0.411 15 T N -0.073 114.457 114.554 -0.040 0.000 2.737 15 T HA -0.137 4.205 4.350 -0.014 0.000 0.265 15 T C 1.868 176.535 174.700 -0.055 0.000 1.038 15 T CA 1.006 63.132 62.100 0.043 0.000 1.144 15 T CB -0.193 68.717 68.868 0.070 0.000 0.866 15 T HN 0.332 nan 8.240 nan 0.000 0.434 16 Q N 0.578 120.351 119.800 -0.045 0.000 2.096 16 Q HA -0.136 4.195 4.340 -0.014 0.000 0.204 16 Q C 2.128 178.058 176.000 -0.117 0.000 0.982 16 Q CA 1.373 57.144 55.803 -0.053 0.000 0.850 16 Q CB -0.713 28.016 28.738 -0.015 0.000 0.901 16 Q HN 0.686 nan 8.270 nan 0.000 0.422 17 H N -0.741 118.183 119.070 -0.244 0.000 2.357 17 H HA -0.132 4.418 4.556 -0.010 0.000 0.301 17 H C 0.961 175.935 175.328 -0.591 0.000 1.082 17 H CA 1.375 57.193 56.048 -0.384 0.000 1.342 17 H CB 0.248 29.775 29.762 -0.392 0.000 1.389 17 H HN 0.243 nan 8.280 nan 0.000 0.511 18 Y N 1.335 121.263 120.300 -0.620 0.000 2.497 18 Y HA 0.057 4.598 4.550 -0.015 0.000 0.265 18 Y C 0.809 176.147 175.900 -0.937 0.000 1.111 18 Y CA 0.047 57.502 58.100 -1.075 0.000 1.288 18 Y CB 0.260 37.522 38.460 -1.998 0.000 1.082 18 Y HN 0.331 nan 8.280 nan 0.000 0.536 19 E N 0.838 120.793 120.200 -0.408 0.000 2.373 19 E HA 0.034 4.376 4.350 -0.014 0.000 0.267 19 E C 0.058 176.622 176.600 -0.060 0.000 1.032 19 E CA 0.184 56.566 56.400 -0.030 0.000 0.889 19 E CB 0.331 30.089 29.700 0.097 0.000 0.984 19 E HN 0.273 nan 8.360 nan 0.000 0.425 20 N N 0.037 118.760 118.700 0.039 0.000 2.955 20 N HA -0.228 4.504 4.740 -0.014 0.000 0.230 20 N C -0.121 175.372 175.510 -0.028 0.000 0.891 20 N CA 1.480 54.535 53.050 0.008 0.000 1.002 20 N CB -1.932 36.543 38.487 -0.021 0.000 1.063 20 N HN 0.752 nan 8.380 nan 0.000 0.601 21 S N 0.361 116.013 115.700 -0.079 0.000 2.584 21 S HA 0.476 4.938 4.470 -0.014 0.000 0.270 21 S C 0.807 175.409 174.600 0.003 0.000 1.346 21 S CA -0.220 57.927 58.200 -0.089 0.000 1.018 21 S CB 1.925 65.024 63.200 -0.169 0.000 0.899 21 S HN 0.495 nan 8.310 nan 0.000 0.542 22 V N -1.260 118.658 119.914 0.007 0.000 2.539 22 V HA 0.617 4.729 4.120 -0.014 0.000 0.292 22 V C -2.719 173.410 176.094 0.059 0.000 1.045 22 V CA -2.489 59.832 62.300 0.035 0.000 0.945 22 V CB 0.111 31.946 31.823 0.020 0.000 0.993 22 V HN 0.770 nan 8.190 nan 0.000 0.464 23 P HA 0.278 nan 4.420 nan 0.000 0.267 23 P C -0.561 176.776 177.300 0.063 0.000 1.200 23 P CA 0.164 63.310 63.100 0.077 0.000 0.772 23 P CB 0.409 32.151 31.700 0.068 0.000 0.855 24 E N -0.474 119.768 120.200 0.069 0.000 2.235 24 E HA 0.451 4.793 4.350 -0.014 0.000 0.265 24 E C 0.108 176.738 176.600 0.050 0.000 0.940 24 E CA -0.590 55.846 56.400 0.061 0.000 0.819 24 E CB 0.647 30.393 29.700 0.076 0.000 1.206 24 E HN 0.423 nan 8.360 nan 0.000 0.409 25 D N 1.378 121.803 120.400 0.042 0.000 2.619 25 D HA 0.432 5.064 4.640 -0.014 0.000 0.224 25 D C 0.089 176.410 176.300 0.034 0.000 1.133 25 D CA -0.106 53.914 54.000 0.033 0.000 1.017 25 D CB -0.843 39.974 40.800 0.028 0.000 1.077 25 D HN 0.446 nan 8.370 nan 0.000 0.503 26 L N 0.502 121.747 121.223 0.036 0.000 2.416 26 L HA 0.718 5.050 4.340 -0.014 0.000 0.272 26 L C 1.009 177.888 176.870 0.014 0.000 1.161 26 L CA -0.444 54.418 54.840 0.036 0.000 0.845 26 L CB 0.705 42.791 42.059 0.044 0.000 1.119 26 L HN 0.363 nan 8.230 nan 0.000 0.464 27 T N 3.354 117.918 114.554 0.015 0.000 2.756 27 T HA 0.620 4.962 4.350 -0.014 0.000 0.290 27 T C 0.031 174.712 174.700 -0.032 0.000 0.985 27 T CA 0.086 62.171 62.100 -0.025 0.000 0.955 27 T CB 0.822 69.696 68.868 0.009 0.000 0.930 27 T HN 1.375 nan 8.240 nan 0.000 0.451 28 V N 1.828 121.673 119.914 -0.115 0.000 2.815 28 V HA 0.781 4.893 4.120 -0.014 0.000 0.314 28 V C -1.042 174.897 176.094 -0.258 0.000 1.064 28 V CA -0.944 61.308 62.300 -0.079 0.000 0.952 28 V CB 1.647 33.458 31.823 -0.020 0.000 1.020 28 V HN 0.878 nan 8.190 nan 0.000 0.439 29 H N 0.675 119.758 119.070 0.022 0.000 2.747 29 H HA 0.669 5.216 4.556 -0.014 0.000 0.371 29 H C -0.445 174.893 175.328 0.015 0.000 1.161 29 H CA -0.753 55.305 56.048 0.017 0.000 1.167 29 H CB 2.027 31.800 29.762 0.019 0.000 1.732 29 H HN 0.722 nan 8.280 nan 0.000 0.544 30 V N 1.936 121.930 119.914 0.132 0.000 2.644 30 V HA 0.108 4.220 4.120 -0.014 0.000 0.305 30 V C 1.406 177.548 176.094 0.081 0.000 1.053 30 V CA 2.160 64.504 62.300 0.074 0.000 1.186 30 V CB 0.234 32.087 31.823 0.051 0.000 0.895 30 V HN 1.186 nan 8.190 nan 0.000 0.490 31 G N 3.686 112.524 108.800 0.062 0.000 2.213 31 G HA2 -0.184 3.768 3.960 -0.014 0.000 0.236 31 G HA3 -0.184 3.768 3.960 -0.014 0.000 0.236 31 G C -0.042 174.912 174.900 0.090 0.000 0.991 31 G CA 0.038 45.179 45.100 0.070 0.000 0.629 31 G HN 0.679 nan 8.290 nan 0.000 0.517 32 D N 0.947 121.403 120.400 0.094 0.000 2.382 32 D HA 0.459 5.091 4.640 -0.014 0.000 0.240 32 D C 0.841 177.199 176.300 0.096 0.000 1.146 32 D CA 0.106 54.168 54.000 0.103 0.000 0.897 32 D CB 0.742 41.605 40.800 0.106 0.000 1.197 32 D HN 0.149 nan 8.370 nan 0.000 0.432 33 I N 2.038 122.679 120.570 0.119 0.000 2.377 33 I HA 0.283 4.445 4.170 -0.014 0.000 0.293 33 I C 0.500 176.684 176.117 0.112 0.000 0.987 33 I CA -0.706 60.664 61.300 0.117 0.000 1.185 33 I CB 0.854 38.973 38.000 0.197 0.000 1.341 33 I HN 0.126 nan 8.210 nan 0.000 0.455 34 V N 2.575 122.539 119.914 0.084 0.000 3.156 34 V HA 0.987 5.099 4.120 -0.014 0.000 0.310 34 V C -0.373 175.771 176.094 0.083 0.000 1.234 34 V CA -1.061 61.291 62.300 0.087 0.000 1.065 34 V CB 1.673 33.532 31.823 0.060 0.000 1.088 34 V HN 0.766 nan 8.190 nan 0.000 0.451 35 A N 0.313 123.160 122.820 0.045 0.000 2.317 35 A HA 1.009 5.321 4.320 -0.014 0.000 0.327 35 A C -0.032 177.637 177.584 0.142 0.000 1.178 35 A CA -0.087 51.960 52.037 0.016 0.000 0.817 35 A CB 0.918 19.637 19.000 -0.469 0.000 1.189 35 A HN 2.367 nan 8.150 nan 0.000 0.489 36 A N 3.502 126.421 122.820 0.166 0.000 2.449 36 A HA 0.909 5.221 4.320 -0.014 0.000 0.302 36 A C -3.108 174.214 177.584 -0.436 0.000 1.048 36 A CA -1.773 50.233 52.037 -0.050 0.000 0.708 36 A CB 1.560 20.612 19.000 0.086 0.000 1.274 36 A HN 0.575 nan 8.150 nan 0.000 0.410 37 P HA 0.412 nan 4.420 nan 0.000 0.282 37 P C -0.993 176.024 177.300 -0.471 0.000 1.249 37 P CA -0.316 62.014 63.100 -1.283 0.000 0.806 37 P CB 1.233 32.063 31.700 -1.450 0.000 0.984 38 L N 5.784 126.807 121.223 -0.333 0.000 2.295 38 L HA 0.438 4.769 4.340 -0.014 0.000 0.281 38 L C -2.041 174.719 176.870 -0.184 0.000 1.018 38 L CA -2.548 52.162 54.840 -0.217 0.000 0.841 38 L CB 1.390 43.285 42.059 -0.273 0.000 1.218 38 L HN 0.158 nan 8.230 nan 0.000 0.424 39 P HA -0.056 nan 4.420 nan 0.000 0.230 39 P C 1.135 178.380 177.300 -0.093 0.000 1.158 39 P CA 1.092 64.123 63.100 -0.116 0.000 0.769 39 P CB 0.074 31.719 31.700 -0.091 0.000 0.807 40 T N -4.006 110.483 114.554 -0.108 0.000 3.067 40 T HA -0.018 4.323 4.350 -0.014 0.000 0.261 40 T C 1.209 175.856 174.700 -0.088 0.000 1.110 40 T CA 0.914 62.957 62.100 -0.096 0.000 1.113 40 T CB -0.631 68.168 68.868 -0.116 0.000 0.917 40 T HN 0.143 nan 8.240 nan 0.000 0.499 41 N N -0.190 118.456 118.700 -0.089 0.000 2.067 41 N HA 0.249 4.981 4.740 -0.014 0.000 0.227 41 N C 1.415 176.901 175.510 -0.041 0.000 1.348 41 N CA 0.462 53.476 53.050 -0.061 0.000 0.879 41 N CB 0.028 38.477 38.487 -0.063 0.000 1.109 41 N HN 0.468 nan 8.380 nan 0.000 0.501 42 G N -0.313 108.453 108.800 -0.056 0.000 2.179 42 G HA2 -0.284 3.668 3.960 -0.014 0.000 0.260 42 G HA3 -0.284 3.668 3.960 -0.014 0.000 0.260 42 G C -0.060 174.832 174.900 -0.015 0.000 0.977 42 G CA 0.523 45.605 45.100 -0.030 0.000 0.641 42 G HN 0.478 nan 8.290 nan 0.000 0.533 43 S N -0.801 114.861 115.700 -0.063 0.000 2.652 43 S HA 0.667 5.129 4.470 -0.014 0.000 0.270 43 S C -0.368 174.054 174.600 -0.296 0.000 1.243 43 S CA -0.179 57.934 58.200 -0.146 0.000 0.999 43 S CB 0.819 63.838 63.200 -0.302 0.000 0.973 43 S HN 0.354 nan 8.310 nan 0.000 0.544 44 W N 0.815 121.824 121.300 -0.485 0.000 2.666 44 W HA 0.622 5.275 4.660 -0.012 0.000 0.334 44 W C -1.069 175.056 176.519 -0.655 0.000 1.051 44 W CA -0.340 56.782 57.345 -0.371 0.000 1.224 44 W CB 0.766 30.133 29.460 -0.156 0.000 1.405 44 W HN 0.525 nan 8.180 nan 0.000 0.513 45 Y N 0.613 120.978 120.300 0.107 0.000 2.581 45 Y HA 0.505 5.046 4.550 -0.013 0.000 0.345 45 Y C 0.309 176.304 175.900 0.158 0.000 1.036 45 Y CA -1.722 56.435 58.100 0.095 0.000 1.042 45 Y CB 1.623 40.039 38.460 -0.074 0.000 1.289 45 Y HN 0.098 nan 8.280 nan 0.000 0.471 46 R N 1.569 122.246 120.500 0.294 0.000 2.347 46 R HA 0.695 5.027 4.340 -0.014 0.000 0.304 46 R C -0.804 175.570 176.300 0.123 0.000 1.072 46 R CA -0.316 55.872 56.100 0.148 0.000 0.980 46 R CB 0.526 30.855 30.300 0.047 0.000 0.986 46 R HN 0.679 nan 8.270 nan 0.000 0.448 47 A N 3.357 126.204 122.820 0.044 0.000 2.422 47 A HA 0.420 4.732 4.320 -0.014 0.000 0.302 47 A C -0.735 176.800 177.584 -0.081 0.000 1.041 47 A CA -0.823 51.173 52.037 -0.068 0.000 0.708 47 A CB 1.443 20.367 19.000 -0.127 0.000 1.257 47 A HN 0.746 nan 8.150 nan 0.000 0.414 48 R N 2.015 122.469 120.500 -0.077 0.000 2.297 48 R HA 0.521 4.853 4.340 -0.014 0.000 0.308 48 R C -1.023 175.268 176.300 -0.015 0.000 1.029 48 R CA -0.342 55.763 56.100 0.007 0.000 0.929 48 R CB 0.861 31.218 30.300 0.096 0.000 1.046 48 R HN 0.507 nan 8.270 nan 0.000 0.461 49 V N 7.156 127.068 119.914 -0.003 0.000 2.508 49 V HA 0.036 4.148 4.120 -0.014 0.000 0.281 49 V C 1.168 177.256 176.094 -0.010 0.000 1.041 49 V CA 0.154 62.442 62.300 -0.020 0.000 1.016 49 V CB 1.280 33.102 31.823 -0.001 0.000 0.984 49 V HN 0.836 nan 8.190 nan 0.000 0.478 50 L N 4.057 125.263 121.223 -0.030 0.000 2.556 50 L HA 0.521 4.852 4.340 -0.014 0.000 0.226 50 L C 1.091 177.948 176.870 -0.022 0.000 1.089 50 L CA 0.793 55.617 54.840 -0.026 0.000 0.864 50 L CB 0.133 42.169 42.059 -0.039 0.000 1.067 50 L HN 0.921 nan 8.230 nan 0.000 0.477 51 G N -0.559 108.227 108.800 -0.024 0.000 2.339 51 G HA2 0.018 3.970 3.960 -0.014 0.000 0.275 51 G HA3 0.018 3.970 3.960 -0.014 0.000 0.275 51 G C -1.136 173.747 174.900 -0.029 0.000 1.323 51 G CA -0.697 44.390 45.100 -0.020 0.000 0.927 51 G HN -0.215 nan 8.290 nan 0.000 0.486 52 T N 1.384 115.923 114.554 -0.025 0.000 2.792 52 T HA 0.635 4.977 4.350 -0.014 0.000 0.280 52 T C 0.707 175.392 174.700 -0.025 0.000 0.990 52 T CA -0.376 61.708 62.100 -0.027 0.000 0.960 52 T CB 1.241 70.095 68.868 -0.024 0.000 0.939 52 T HN 0.562 nan 8.240 nan 0.000 0.439 53 L N 2.121 123.327 121.223 -0.028 0.000 2.475 53 L HA 0.229 4.561 4.340 -0.014 0.000 0.250 53 L C 2.055 178.913 176.870 -0.019 0.000 1.224 53 L CA -0.619 54.206 54.840 -0.024 0.000 0.821 53 L CB 0.368 42.411 42.059 -0.027 0.000 1.141 53 L HN 0.657 nan 8.230 nan 0.000 0.494 54 E N 1.162 121.352 120.200 -0.017 0.000 2.118 54 E HA -0.205 4.137 4.350 -0.014 0.000 0.195 54 E C 1.403 177.995 176.600 -0.014 0.000 0.992 54 E CA 1.511 57.903 56.400 -0.014 0.000 0.804 54 E CB -0.334 29.359 29.700 -0.012 0.000 0.741 54 E HN 0.663 nan 8.360 nan 0.000 0.458 55 N N -0.345 118.346 118.700 -0.015 0.000 2.461 55 N HA -0.024 4.708 4.740 -0.014 0.000 0.188 55 N C 1.268 176.769 175.510 -0.015 0.000 1.134 55 N CA 1.149 54.190 53.050 -0.015 0.000 0.878 55 N CB 0.394 38.872 38.487 -0.015 0.000 0.972 55 N HN 0.186 nan 8.380 nan 0.000 0.456 56 G N -0.660 108.130 108.800 -0.017 0.000 2.258 56 G HA2 -0.291 3.661 3.960 -0.014 0.000 0.233 56 G HA3 -0.291 3.661 3.960 -0.014 0.000 0.233 56 G C -0.077 174.811 174.900 -0.021 0.000 1.006 56 G CA -0.042 45.047 45.100 -0.018 0.000 0.620 56 G HN 0.493 nan 8.290 nan 0.000 0.511 57 N N 0.504 119.190 118.700 -0.024 0.000 2.453 57 N HA 0.460 5.192 4.740 -0.014 0.000 0.253 57 N C 0.208 175.697 175.510 -0.036 0.000 1.252 57 N CA -0.144 52.889 53.050 -0.029 0.000 0.917 57 N CB 0.445 38.913 38.487 -0.031 0.000 1.117 57 N HN 0.205 nan 8.380 nan 0.000 0.442 58 L N 1.221 122.418 121.223 -0.043 0.000 2.349 58 L HA 0.162 4.494 4.340 -0.014 0.000 0.275 58 L C 0.444 177.272 176.870 -0.070 0.000 1.115 58 L CA -0.100 54.709 54.840 -0.052 0.000 0.820 58 L CB 0.361 42.389 42.059 -0.052 0.000 1.135 58 L HN 0.451 nan 8.230 nan 0.000 0.445 59 D N 3.015 123.374 120.400 -0.069 0.000 2.264 59 D HA 0.508 5.139 4.640 -0.014 0.000 0.250 59 D C -0.971 175.257 176.300 -0.120 0.000 1.113 59 D CA 0.034 53.983 54.000 -0.085 0.000 0.871 59 D CB 0.606 41.372 40.800 -0.058 0.000 1.167 59 D HN 0.294 nan 8.370 nan 0.000 0.447 60 L N 2.927 124.031 121.223 -0.200 0.000 2.388 60 L HA 0.395 4.727 4.340 -0.014 0.000 0.264 60 L C -1.186 175.496 176.870 -0.314 0.000 0.998 60 L CA -1.353 53.303 54.840 -0.306 0.000 0.817 60 L CB 1.921 43.640 42.059 -0.568 0.000 1.338 60 L HN 0.383 nan 8.230 nan 0.000 0.414 61 Y N 1.526 121.598 120.300 -0.380 0.000 2.328 61 Y HA 0.492 5.034 4.550 -0.015 0.000 0.337 61 Y C -0.893 174.813 175.900 -0.323 0.000 0.966 61 Y CA -0.913 57.005 58.100 -0.303 0.000 1.136 61 Y CB 1.007 39.379 38.460 -0.146 0.000 1.170 61 Y HN 0.262 nan 8.280 nan 0.000 0.470 62 F N 7.048 126.676 119.950 -0.537 0.000 2.439 62 F HA 0.134 4.652 4.527 -0.015 0.000 0.356 62 F C 1.376 176.755 175.800 -0.702 0.000 1.161 62 F CA -0.450 57.281 58.000 -0.448 0.000 1.151 62 F CB 0.317 39.150 39.000 -0.278 0.000 1.222 62 F HN 0.535 nan 8.300 nan 0.000 0.558 63 V N -0.806 118.841 119.914 -0.445 0.000 2.720 63 V HA -0.197 3.914 4.120 -0.014 0.000 0.256 63 V C 1.284 177.208 176.094 -0.283 0.000 1.082 63 V CA 1.919 63.915 62.300 -0.507 0.000 1.101 63 V CB -0.246 31.062 31.823 -0.858 0.000 0.693 63 V HN 0.553 nan 8.190 nan 0.000 0.479 64 D N -0.799 119.478 120.400 -0.205 0.000 2.354 64 D HA 0.150 4.782 4.640 -0.014 0.000 0.209 64 D C 1.366 177.238 176.300 -0.714 0.000 1.015 64 D CA 0.874 54.658 54.000 -0.359 0.000 0.867 64 D CB 0.376 40.958 40.800 -0.363 0.000 0.933 64 D HN 0.639 nan 8.370 nan 0.000 0.520 65 F N -0.763 119.109 119.950 -0.131 0.000 2.789 65 F HA 0.261 4.780 4.527 -0.014 0.000 0.320 65 F C 1.822 177.557 175.800 -0.109 0.000 1.079 65 F CA 0.156 58.079 58.000 -0.129 0.000 1.205 65 F CB 0.771 39.635 39.000 -0.226 0.000 1.046 65 F HN -0.027 nan 8.300 nan 0.000 0.586 66 G N 1.315 110.082 108.800 -0.054 0.000 2.159 66 G HA2 -0.272 3.679 3.960 -0.014 0.000 0.256 66 G HA3 -0.272 3.679 3.960 -0.014 0.000 0.256 66 G C -0.283 174.701 174.900 0.139 0.000 0.977 66 G CA 0.264 45.387 45.100 0.038 0.000 0.652 66 G HN 0.456 nan 8.290 nan 0.000 0.531 67 D N -0.628 119.819 120.400 0.079 0.000 2.326 67 D HA 0.701 5.333 4.640 -0.014 0.000 0.251 67 D C 0.059 176.450 176.300 0.151 0.000 1.023 67 D CA -0.612 53.467 54.000 0.132 0.000 0.966 67 D CB 1.417 42.274 40.800 0.094 0.000 1.156 67 D HN 0.209 nan 8.370 nan 0.000 0.494 68 N N -1.217 117.559 118.700 0.126 0.000 2.476 68 N HA 0.736 5.467 4.740 -0.014 0.000 0.275 68 N C 0.242 175.749 175.510 -0.005 0.000 1.190 68 N CA -0.301 52.756 53.050 0.012 0.000 0.977 68 N CB 1.613 40.112 38.487 0.021 0.000 1.200 68 N HN 0.869 nan 8.380 nan 0.000 0.515 69 G N -1.059 107.608 108.800 -0.220 0.000 2.782 69 G HA2 0.542 4.494 3.960 -0.014 0.000 0.304 69 G HA3 0.542 4.494 3.960 -0.014 0.000 0.304 69 G C -1.936 172.881 174.900 -0.138 0.000 1.315 69 G CA -0.545 44.518 45.100 -0.062 0.000 0.791 69 G HN 0.645 nan 8.290 nan 0.000 0.519 70 D N -2.467 117.895 120.400 -0.063 0.000 2.623 70 D HA 0.534 5.166 4.640 -0.014 0.000 0.241 70 D C -0.654 175.617 176.300 -0.049 0.000 1.241 70 D CA -0.271 53.684 54.000 -0.075 0.000 0.788 70 D CB 1.563 42.330 40.800 -0.055 0.000 1.413 70 D HN 1.394 nan 8.370 nan 0.000 0.429 71 C N -2.133 117.133 119.300 -0.057 0.000 3.292 71 C HA 0.624 5.076 4.460 -0.014 0.000 0.338 71 C C -3.073 171.893 174.990 -0.041 0.000 1.323 71 C CA -1.419 57.570 59.018 -0.049 0.000 1.232 71 C CB 0.869 28.571 27.740 -0.063 0.000 1.517 71 C HN 0.457 nan 8.230 nan 0.000 0.470 72 P HA 0.135 nan 4.420 nan 0.000 0.265 72 P C 1.016 178.309 177.300 -0.013 0.000 1.193 72 P CA 0.090 63.179 63.100 -0.019 0.000 0.765 72 P CB 0.417 32.110 31.700 -0.011 0.000 0.823 73 L N 4.841 126.058 121.223 -0.011 0.000 2.034 73 L HA -0.329 4.003 4.340 -0.014 0.000 0.217 73 L C 2.398 179.279 176.870 0.017 0.000 1.077 73 L CA 3.104 57.942 54.840 -0.003 0.000 0.769 73 L CB -1.517 40.537 42.059 -0.008 0.000 0.890 73 L HN 0.375 nan 8.230 nan 0.000 0.435 74 K N -1.344 119.069 120.400 0.020 0.000 2.283 74 K HA -0.117 4.195 4.320 -0.014 0.000 0.202 74 K C 1.722 178.359 176.600 0.062 0.000 1.048 74 K CA 1.608 57.918 56.287 0.038 0.000 0.948 74 K CB -1.027 31.492 32.500 0.031 0.000 0.742 74 K HN 0.586 nan 8.250 nan 0.000 0.458 75 D N -0.070 120.360 120.400 0.049 0.000 2.317 75 D HA 0.091 4.723 4.640 -0.014 0.000 0.211 75 D C 0.552 176.917 176.300 0.107 0.000 0.966 75 D CA 0.133 54.173 54.000 0.066 0.000 0.876 75 D CB -0.096 40.700 40.800 -0.008 0.000 0.927 75 D HN 0.455 nan 8.370 nan 0.000 0.519 76 L N 0.935 122.208 121.223 0.084 0.000 2.453 76 L HA 0.274 4.606 4.340 -0.014 0.000 0.261 76 L C 0.774 177.743 176.870 0.165 0.000 1.179 76 L CA -0.202 54.704 54.840 0.109 0.000 0.813 76 L CB 0.608 42.699 42.059 0.053 0.000 1.110 76 L HN -0.223 nan 8.230 nan 0.000 0.466 77 R N 0.943 121.536 120.500 0.155 0.000 2.795 77 R HA 0.575 4.907 4.340 -0.014 0.000 0.275 77 R C -0.871 175.483 176.300 0.089 0.000 0.981 77 R CA -0.979 55.184 56.100 0.105 0.000 0.917 77 R CB 1.840 32.133 30.300 -0.010 0.000 1.202 77 R HN 0.683 nan 8.270 nan 0.000 0.469 78 A N 2.001 124.914 122.820 0.155 0.000 2.511 78 A HA 0.177 4.489 4.320 -0.014 0.000 0.242 78 A C -0.097 177.641 177.584 0.257 0.000 1.069 78 A CA -0.254 51.887 52.037 0.174 0.000 0.763 78 A CB 0.030 19.129 19.000 0.165 0.000 1.001 78 A HN 0.525 nan 8.150 nan 0.000 0.498 79 L N 3.053 124.417 121.223 0.235 0.000 2.315 79 L HA 0.263 4.595 4.340 -0.014 0.000 0.283 79 L C 0.948 178.024 176.870 0.343 0.000 1.089 79 L CA 0.050 55.097 54.840 0.346 0.000 0.833 79 L CB 0.337 42.566 42.059 0.283 0.000 1.170 79 L HN 0.774 nan 8.230 nan 0.000 0.442 80 R N 2.190 122.953 120.500 0.438 0.000 2.570 80 R HA 0.013 4.345 4.340 -0.014 0.000 0.277 80 R C 1.372 177.684 176.300 0.019 0.000 1.039 80 R CA 0.715 56.883 56.100 0.113 0.000 1.065 80 R CB 0.758 30.967 30.300 -0.152 0.000 0.964 80 R HN 0.942 nan 8.270 nan 0.000 0.428 81 S N 2.404 118.087 115.700 -0.028 0.000 2.419 81 S HA -0.167 4.294 4.470 -0.014 0.000 0.233 81 S C 1.251 175.821 174.600 -0.051 0.000 1.016 81 S CA 1.220 59.421 58.200 0.002 0.000 0.974 81 S CB -0.164 63.036 63.200 0.001 0.000 0.786 81 S HN 0.853 nan 8.310 nan 0.000 0.492 82 D N 1.132 121.406 120.400 -0.210 0.000 2.218 82 D HA -0.152 4.480 4.640 -0.014 0.000 0.204 82 D C 1.180 177.391 176.300 -0.148 0.000 0.976 82 D CA 0.702 54.558 54.000 -0.240 0.000 0.853 82 D CB -0.683 39.892 40.800 -0.376 0.000 0.939 82 D HN 0.475 nan 8.370 nan 0.000 0.481 83 F N 0.740 120.711 119.950 0.034 0.000 2.771 83 F HA 0.167 4.694 4.527 -0.001 0.000 0.299 83 F C 2.196 178.072 175.800 0.127 0.000 1.177 83 F CA 0.064 58.111 58.000 0.078 0.000 1.450 83 F CB -0.404 38.664 39.000 0.114 0.000 1.114 83 F HN -0.041 nan 8.300 nan 0.000 0.587 84 L N -1.458 119.915 121.223 0.252 0.000 2.558 84 L HA -0.047 4.285 4.340 -0.014 0.000 0.225 84 L C 2.468 179.412 176.870 0.122 0.000 1.128 84 L CA 0.297 55.269 54.840 0.221 0.000 0.868 84 L CB -0.410 41.742 42.059 0.156 0.000 1.006 84 L HN 0.142 nan 8.230 nan 0.000 0.454 85 S N 0.641 116.401 115.700 0.100 0.000 2.368 85 S HA -0.212 4.250 4.470 -0.014 0.000 0.226 85 S C 0.955 175.585 174.600 0.050 0.000 1.044 85 S CA 0.958 59.190 58.200 0.053 0.000 1.062 85 S CB -0.202 63.025 63.200 0.046 0.000 0.931 85 S HN 0.216 nan 8.310 nan 0.000 0.440 86 L N 2.991 124.272 121.223 0.095 0.000 2.410 86 L HA 0.380 4.712 4.340 -0.014 0.000 0.273 86 L C -2.396 174.519 176.870 0.076 0.000 1.152 86 L CA -1.855 53.036 54.840 0.085 0.000 0.855 86 L CB 0.331 42.458 42.059 0.114 0.000 1.129 86 L HN 0.077 nan 8.230 nan 0.000 0.463 87 P HA 0.038 nan 4.420 nan 0.000 0.269 87 P C -0.960 176.421 177.300 0.136 0.000 1.215 87 P CA -0.038 63.042 63.100 -0.034 0.000 0.780 87 P CB 0.146 31.832 31.700 -0.024 0.000 0.898 88 F N 1.417 121.388 119.950 0.035 0.000 2.608 88 F HA 0.020 4.539 4.527 -0.013 0.000 0.380 88 F C 1.824 177.623 175.800 -0.002 0.000 1.083 88 F CA 0.311 58.328 58.000 0.029 0.000 1.266 88 F CB -0.277 38.762 39.000 0.066 0.000 1.076 88 F HN 0.329 nan 8.300 nan 0.000 0.574 89 Q N 2.121 122.002 119.800 0.136 0.000 2.302 89 Q HA 0.186 4.518 4.340 -0.014 0.000 0.202 89 Q C 0.759 176.751 176.000 -0.013 0.000 0.936 89 Q CA 0.381 56.187 55.803 0.005 0.000 0.886 89 Q CB -0.018 28.648 28.738 -0.119 0.000 0.986 89 Q HN 0.638 nan 8.270 nan 0.000 0.487 90 A N 1.542 124.360 122.820 -0.004 0.000 2.354 90 A HA 0.416 4.728 4.320 -0.014 0.000 0.269 90 A C -0.145 177.509 177.584 0.116 0.000 1.109 90 A CA -0.268 51.790 52.037 0.034 0.000 0.800 90 A CB 0.294 19.310 19.000 0.027 0.000 1.045 90 A HN 0.109 nan 8.150 nan 0.000 0.489 91 I N 1.911 122.538 120.570 0.096 0.000 2.355 91 I HA 0.265 4.427 4.170 -0.014 0.000 0.288 91 I C 0.098 176.278 176.117 0.106 0.000 0.999 91 I CA -0.570 60.788 61.300 0.098 0.000 1.163 91 I CB 1.100 39.137 38.000 0.062 0.000 1.316 91 I HN 0.738 nan 8.210 nan 0.000 0.454 92 E N 5.823 126.090 120.200 0.112 0.000 2.166 92 E HA 0.445 4.787 4.350 -0.014 0.000 0.279 92 E C 0.427 177.054 176.600 0.045 0.000 1.095 92 E CA 0.385 56.832 56.400 0.078 0.000 0.888 92 E CB 0.104 29.822 29.700 0.031 0.000 1.041 92 E HN 0.906 nan 8.360 nan 0.000 0.414 93 C N 0.000 119.325 119.300 0.042 0.000 2.653 93 C HA 0.000 4.452 4.460 -0.014 0.000 0.325 93 C CA 0.000 59.036 59.018 0.030 0.000 1.963 93 C CB 0.000 27.751 27.740 0.018 0.000 2.134 93 C HN 0.000 nan 8.230 nan 0.000 0.568