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 2c3h_1_C DATA FIRST_RESID 5 DATA SEQUENCE GLTIYFKKPD SWGTPHLYYY DTNPKVDEPT WSEAPEMEHY EGDWYTHTIE DATA SEQUENCE GVESVRLLFK DRGTNQWPGP GEPGFFRDQD GWFDGEWHVD R 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 5 G C 0.000 174.820 174.900 -0.133 0.000 0.946 5 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 6 L N 1.154 122.274 121.223 -0.172 0.000 2.319 6 L HA 0.673 5.013 4.340 0.001 0.000 0.281 6 L C 0.316 177.069 176.870 -0.195 0.000 1.005 6 L CA -0.454 54.280 54.840 -0.176 0.000 0.828 6 L CB 1.698 43.628 42.059 -0.215 0.000 1.227 6 L HN 0.529 nan 8.230 nan 0.000 0.415 7 T N 5.673 120.117 114.554 -0.183 0.000 2.744 7 T HA 0.656 5.007 4.350 0.001 0.000 0.291 7 T C -0.094 174.411 174.700 -0.325 0.000 0.957 7 T CA -0.019 61.907 62.100 -0.289 0.000 1.002 7 T CB 0.466 69.164 68.868 -0.283 0.000 0.919 7 T HN 0.266 nan 8.240 nan 0.000 0.468 8 I N 3.142 123.480 120.570 -0.388 0.000 2.569 8 I HA 0.485 4.655 4.170 0.001 0.000 0.296 8 I C -1.162 174.692 176.117 -0.437 0.000 1.028 8 I CA -0.946 60.243 61.300 -0.186 0.000 1.082 8 I CB 1.801 39.883 38.000 0.135 0.000 1.264 8 I HN 0.576 nan 8.210 nan 0.000 0.429 9 Y N 5.220 125.457 120.300 -0.106 0.000 2.409 9 Y HA 0.597 5.148 4.550 0.001 0.000 0.343 9 Y C -0.832 175.290 175.900 0.371 0.000 0.973 9 Y CA -0.783 57.236 58.100 -0.136 0.000 1.064 9 Y CB 2.024 39.824 38.460 -1.100 0.000 1.207 9 Y HN 0.362 nan 8.280 nan 0.000 0.452 10 F N 3.247 123.431 119.950 0.389 0.000 2.557 10 F HA 0.475 5.002 4.527 0.001 0.000 0.316 10 F C -0.935 174.766 175.800 -0.165 0.000 1.141 10 F CA -1.347 56.627 58.000 -0.043 0.000 0.922 10 F CB 1.421 40.096 39.000 -0.542 0.000 1.194 10 F HN 0.387 nan 8.300 nan 0.000 0.443 11 K N 6.366 125.943 120.400 -1.372 0.000 2.262 11 K HA 0.155 4.475 4.320 0.001 0.000 0.288 11 K C -0.057 175.639 176.600 -1.507 0.000 1.090 11 K CA -0.404 54.941 56.287 -1.570 0.000 0.918 11 K CB 0.399 31.759 32.500 -1.900 0.000 1.139 11 K HN 0.687 nan 8.250 nan 0.000 0.462 12 K N 5.882 125.721 120.400 -0.935 0.000 2.402 12 K HA 0.033 4.353 4.320 0.001 0.000 0.279 12 K C -2.205 174.063 176.600 -0.552 0.000 1.082 12 K CA -1.279 54.600 56.287 -0.680 0.000 1.080 12 K CB 0.303 32.647 32.500 -0.260 0.000 0.899 12 K HN 0.359 nan 8.250 nan 0.000 0.469 13 P HA -0.025 nan 4.420 nan 0.000 0.267 13 P C -0.099 177.135 177.300 -0.111 0.000 1.200 13 P CA -0.193 62.689 63.100 -0.364 0.000 0.772 13 P CB 0.595 32.039 31.700 -0.427 0.000 0.855 14 D N 0.693 121.073 120.400 -0.035 0.000 2.190 14 D HA -0.151 4.489 4.640 0.001 0.000 0.200 14 D C 1.748 178.123 176.300 0.124 0.000 0.992 14 D CA 1.825 55.846 54.000 0.036 0.000 0.854 14 D CB -0.437 40.375 40.800 0.020 0.000 0.936 14 D HN 0.432 nan 8.370 nan 0.000 0.462 15 S N -0.937 114.881 115.700 0.198 0.000 2.507 15 S HA -0.117 4.353 4.470 0.001 0.000 0.235 15 S C 0.489 175.292 174.600 0.337 0.000 0.988 15 S CA 0.008 58.356 58.200 0.247 0.000 0.944 15 S CB -0.262 63.078 63.200 0.234 0.000 0.762 15 S HN 0.106 nan 8.310 nan 0.000 0.526 16 W N 1.982 123.309 121.300 0.044 0.000 2.381 16 W HA 0.734 5.394 4.660 0.000 0.000 0.329 16 W C 1.135 177.672 176.519 0.029 0.000 1.157 16 W CA -0.914 56.465 57.345 0.057 0.000 1.240 16 W CB 0.132 29.654 29.460 0.103 0.000 1.199 16 W HN 0.184 nan 8.180 nan 0.000 0.579 17 G N 0.370 109.292 108.800 0.204 0.000 2.570 17 G HA2 0.315 4.275 3.960 0.001 0.000 0.276 17 G HA3 0.315 4.275 3.960 0.001 0.000 0.276 17 G C -0.226 174.778 174.900 0.173 0.000 1.346 17 G CA -0.544 44.643 45.100 0.144 0.000 1.034 17 G HN 0.449 nan 8.290 nan 0.000 0.512 18 T N 0.818 115.437 114.554 0.109 0.000 2.888 18 T HA 0.363 4.713 4.350 0.001 0.000 0.301 18 T C -2.063 172.701 174.700 0.107 0.000 1.001 18 T CA -1.245 60.849 62.100 -0.011 0.000 1.147 18 T CB 0.983 69.876 68.868 0.042 0.000 0.931 18 T HN 0.279 nan 8.240 nan 0.000 0.541 19 P HA 0.265 nan 4.420 nan 0.000 0.271 19 P C -0.889 176.550 177.300 0.231 0.000 1.216 19 P CA -0.145 63.130 63.100 0.291 0.000 0.776 19 P CB 0.330 32.231 31.700 0.335 0.000 0.881 20 H N 0.732 119.844 119.070 0.069 0.000 2.621 20 H HA 0.550 5.106 4.556 0.001 0.000 0.360 20 H C -0.503 174.824 175.328 -0.001 0.000 1.163 20 H CA -0.821 55.220 56.048 -0.010 0.000 1.194 20 H CB 1.099 30.790 29.762 -0.119 0.000 1.649 20 H HN 0.237 nan 8.280 nan 0.000 0.532 21 L N 3.082 124.343 121.223 0.063 0.000 2.280 21 L HA 0.297 4.638 4.340 0.001 0.000 0.287 21 L C -1.383 175.517 176.870 0.051 0.000 1.023 21 L CA -0.655 54.205 54.840 0.033 0.000 0.819 21 L CB 0.070 42.146 42.059 0.029 0.000 1.212 21 L HN 0.583 nan 8.230 nan 0.000 0.420 22 Y N 6.089 126.338 120.300 -0.085 0.000 2.342 22 Y HA 0.629 5.180 4.550 0.001 0.000 0.334 22 Y C -1.296 174.660 175.900 0.092 0.000 1.067 22 Y CA -0.576 57.477 58.100 -0.079 0.000 1.128 22 Y CB 0.981 39.419 38.460 -0.037 0.000 1.200 22 Y HN 0.606 nan 8.280 nan 0.000 0.464 23 Y N 4.904 124.782 120.300 -0.703 0.000 2.552 23 Y HA 0.633 5.183 4.550 0.001 0.000 0.337 23 Y C -1.797 173.830 175.900 -0.455 0.000 1.094 23 Y CA -1.783 56.018 58.100 -0.497 0.000 1.028 23 Y CB 0.583 38.880 38.460 -0.272 0.000 1.321 23 Y HN 0.628 nan 8.280 nan 0.000 0.456 24 Y N -1.285 118.891 120.300 -0.208 0.000 2.876 24 Y HA 0.689 5.239 4.550 0.001 0.000 0.317 24 Y C -0.268 175.652 175.900 0.034 0.000 1.369 24 Y CA -2.191 55.855 58.100 -0.091 0.000 1.101 24 Y CB 0.340 38.749 38.460 -0.085 0.000 1.346 24 Y HN 0.634 nan 8.280 nan 0.000 0.505 25 D N 0.201 120.656 120.400 0.092 0.000 2.701 25 D HA -0.148 4.492 4.640 0.001 0.000 0.235 25 D C -0.501 175.799 176.300 -0.001 0.000 1.155 25 D CA 1.453 55.463 54.000 0.016 0.000 0.649 25 D CB -1.260 39.480 40.800 -0.100 0.000 1.050 25 D HN 0.942 nan 8.370 nan 0.000 0.425 26 T N -1.959 112.619 114.554 0.041 0.000 2.916 26 T HA 0.330 4.681 4.350 0.001 0.000 0.303 26 T C 0.200 174.904 174.700 0.007 0.000 1.025 26 T CA -0.594 61.513 62.100 0.011 0.000 1.142 26 T CB 1.408 70.305 68.868 0.049 0.000 0.947 26 T HN 0.258 nan 8.240 nan 0.000 0.544 27 N N 3.482 122.171 118.700 -0.019 0.000 2.533 27 N HA 0.429 5.169 4.740 0.001 0.000 0.289 27 N C -2.990 172.505 175.510 -0.026 0.000 1.103 27 N CA -1.708 51.340 53.050 -0.005 0.000 0.877 27 N CB 1.799 40.298 38.487 0.019 0.000 1.419 27 N HN 0.350 nan 8.380 nan 0.000 0.517 28 P HA 0.032 nan 4.420 nan 0.000 0.269 28 P C -0.744 176.558 177.300 0.003 0.000 1.215 28 P CA -0.225 62.872 63.100 -0.004 0.000 0.780 28 P CB 0.506 32.202 31.700 -0.007 0.000 0.898 29 K N 1.767 122.176 120.400 0.016 0.000 2.491 29 K HA 0.172 4.493 4.320 0.001 0.000 0.279 29 K C -0.534 176.085 176.600 0.031 0.000 1.026 29 K CA 0.778 57.082 56.287 0.029 0.000 1.070 29 K CB -0.548 31.971 32.500 0.031 0.000 0.887 29 K HN 0.166 nan 8.250 nan 0.000 0.481 30 V N 2.911 122.855 119.914 0.049 0.000 3.160 30 V HA 0.150 4.270 4.120 0.001 0.000 0.310 30 V C -0.864 175.282 176.094 0.087 0.000 1.181 30 V CA -1.145 61.191 62.300 0.059 0.000 1.047 30 V CB 2.136 33.989 31.823 0.049 0.000 1.068 30 V HN 0.915 nan 8.190 nan 0.000 0.441 31 D N 1.677 122.128 120.400 0.085 0.000 2.531 31 D HA 0.017 4.658 4.640 0.001 0.000 0.239 31 D C -0.245 176.114 176.300 0.099 0.000 1.144 31 D CA 0.834 54.881 54.000 0.078 0.000 0.869 31 D CB 0.456 41.298 40.800 0.069 0.000 1.160 31 D HN 0.528 nan 8.370 nan 0.000 0.484 32 E N 4.393 124.612 120.200 0.031 0.000 2.256 32 E HA 0.276 4.626 4.350 0.001 0.000 0.243 32 E C -2.127 174.392 176.600 -0.135 0.000 0.925 32 E CA -1.804 54.547 56.400 -0.083 0.000 0.748 32 E CB 1.055 30.734 29.700 -0.036 0.000 1.206 32 E HN 0.427 nan 8.360 nan 0.000 0.428 33 P HA -0.096 nan 4.420 nan 0.000 0.266 33 P C -0.052 177.255 177.300 0.012 0.000 1.186 33 P CA 0.245 63.283 63.100 -0.103 0.000 0.767 33 P CB 0.501 32.117 31.700 -0.140 0.000 0.820 34 T N 2.309 116.911 114.554 0.081 0.000 2.937 34 T HA -0.120 4.230 4.350 0.001 0.000 0.316 34 T C 1.136 175.980 174.700 0.239 0.000 1.079 34 T CA 0.037 62.238 62.100 0.170 0.000 1.131 34 T CB 0.054 68.972 68.868 0.083 0.000 1.000 34 T HN 0.499 nan 8.240 nan 0.000 0.549 35 W N 2.764 124.047 121.300 -0.028 0.000 2.290 35 W HA -0.265 4.395 4.660 0.001 0.000 0.318 35 W C 2.154 178.575 176.519 -0.163 0.000 1.248 35 W CA 2.079 59.234 57.345 -0.317 0.000 1.263 35 W CB -0.507 28.659 29.460 -0.490 0.000 1.147 35 W HN 0.820 nan 8.180 nan 0.000 0.494 36 S N -0.788 114.904 115.700 -0.013 0.000 2.527 36 S HA -0.058 4.412 4.470 0.001 0.000 0.222 36 S C 1.334 175.875 174.600 -0.099 0.000 0.985 36 S CA 0.852 58.986 58.200 -0.111 0.000 0.921 36 S CB -0.118 63.073 63.200 -0.014 0.000 0.772 36 S HN 0.396 nan 8.310 nan 0.000 0.529 37 E N 1.051 121.226 120.200 -0.042 0.000 2.447 37 E HA 0.340 4.691 4.350 0.001 0.000 0.195 37 E C 0.553 177.145 176.600 -0.013 0.000 1.028 37 E CA 0.033 56.425 56.400 -0.014 0.000 0.876 37 E CB 0.271 29.977 29.700 0.009 0.000 0.885 37 E HN 0.663 nan 8.360 nan 0.000 0.500 38 A N 3.636 126.427 122.820 -0.047 0.000 2.545 38 A HA 0.106 4.427 4.320 0.001 0.000 0.253 38 A C -2.170 175.475 177.584 0.101 0.000 1.074 38 A CA -0.882 51.137 52.037 -0.030 0.000 0.760 38 A CB -0.166 18.799 19.000 -0.058 0.000 1.005 38 A HN -0.007 nan 8.150 nan 0.000 0.506 39 P HA 0.266 nan 4.420 nan 0.000 0.281 39 P C -0.599 176.562 177.300 -0.232 0.000 1.281 39 P CA -0.691 62.435 63.100 0.044 0.000 0.811 39 P CB 0.589 32.288 31.700 -0.002 0.000 1.154 40 E N 0.449 120.347 120.200 -0.503 0.000 2.384 40 E HA 0.123 4.474 4.350 0.001 0.000 0.266 40 E C 0.241 176.740 176.600 -0.168 0.000 1.012 40 E CA 0.043 56.047 56.400 -0.660 0.000 0.901 40 E CB 0.033 29.489 29.700 -0.407 0.000 0.967 40 E HN 0.360 nan 8.360 nan 0.000 0.435 41 M N 2.432 122.014 119.600 -0.030 0.000 2.245 41 M HA 0.022 4.503 4.480 0.001 0.000 0.330 41 M C 0.263 176.750 176.300 0.312 0.000 1.098 41 M CA 0.432 55.858 55.300 0.209 0.000 1.172 41 M CB 0.179 32.978 32.600 0.332 0.000 1.467 41 M HN 0.387 nan 8.290 nan 0.000 0.454 42 E N 0.275 120.645 120.200 0.283 0.000 2.354 42 E HA 0.108 4.458 4.350 0.001 0.000 0.269 42 E C -0.656 176.094 176.600 0.249 0.000 1.036 42 E CA -0.508 56.036 56.400 0.240 0.000 0.876 42 E CB 0.386 30.175 29.700 0.149 0.000 1.009 42 E HN 0.405 nan 8.360 nan 0.000 0.416 43 H N 1.792 120.868 119.070 0.010 0.000 2.886 43 H HA -0.019 4.538 4.556 0.001 0.000 0.329 43 H C -0.602 174.668 175.328 -0.096 0.000 1.044 43 H CA 0.206 56.012 56.048 -0.404 0.000 1.456 43 H CB 0.271 29.831 29.762 -0.336 0.000 1.464 43 H HN 0.677 nan 8.280 nan 0.000 0.573 44 Y N 3.688 123.576 120.300 -0.687 0.000 2.453 44 Y HA 0.310 4.861 4.550 0.001 0.000 0.273 44 Y C -0.183 175.430 175.900 -0.478 0.000 1.130 44 Y CA 0.492 58.386 58.100 -0.342 0.000 1.271 44 Y CB 0.634 39.093 38.460 -0.002 0.000 1.253 44 Y HN 0.713 nan 8.280 nan 0.000 0.512 45 E N -0.028 119.849 120.200 -0.539 0.000 2.343 45 E HA 0.430 4.781 4.350 0.001 0.000 0.286 45 E C 0.130 176.767 176.600 0.061 0.000 0.915 45 E CA 0.142 56.309 56.400 -0.388 0.000 0.784 45 E CB 1.154 30.561 29.700 -0.489 0.000 1.251 45 E HN 0.713 nan 8.360 nan 0.000 0.407 46 G N 4.503 113.387 108.800 0.139 0.000 2.660 46 G HA2 -0.391 3.570 3.960 0.001 0.000 0.321 46 G HA3 -0.391 3.570 3.960 0.001 0.000 0.321 46 G C 0.507 175.591 174.900 0.308 0.000 1.246 46 G CA 0.700 45.933 45.100 0.223 0.000 1.000 46 G HN 0.680 nan 8.290 nan 0.000 0.550 47 D N 0.616 121.121 120.400 0.176 0.000 2.349 47 D HA 0.143 4.783 4.640 0.001 0.000 0.224 47 D C 0.531 176.917 176.300 0.143 0.000 1.029 47 D CA 0.272 54.331 54.000 0.099 0.000 0.879 47 D CB -0.029 40.669 40.800 -0.171 0.000 0.906 47 D HN 0.355 nan 8.370 nan 0.000 0.528 48 W N 0.421 121.865 121.300 0.240 0.000 2.351 48 W HA 0.374 5.034 4.660 0.001 0.000 0.311 48 W C -0.019 176.651 176.519 0.252 0.000 1.168 48 W CA -0.630 56.899 57.345 0.307 0.000 1.200 48 W CB 0.488 30.213 29.460 0.443 0.000 1.221 48 W HN -0.181 nan 8.180 nan 0.000 0.519 49 Y N 1.208 121.793 120.300 0.476 0.000 2.528 49 Y HA 0.629 5.179 4.550 0.001 0.000 0.335 49 Y C 0.533 176.601 175.900 0.281 0.000 1.093 49 Y CA -0.925 57.411 58.100 0.393 0.000 1.134 49 Y CB 2.427 41.101 38.460 0.356 0.000 1.253 49 Y HN 0.179 nan 8.280 nan 0.000 0.478 50 T N 0.243 114.954 114.554 0.262 0.000 2.903 50 T HA 0.483 4.833 4.350 0.001 0.000 0.299 50 T C -2.291 172.431 174.700 0.037 0.000 1.093 50 T CA -0.540 61.513 62.100 -0.078 0.000 1.002 50 T CB 0.938 69.566 68.868 -0.399 0.000 1.127 50 T HN 0.732 nan 8.240 nan 0.000 0.488 51 H N 0.481 119.427 119.070 -0.207 0.000 3.026 51 H HA 0.500 5.056 4.556 0.001 0.000 0.352 51 H C -1.110 174.097 175.328 -0.202 0.000 1.090 51 H CA -0.279 55.697 56.048 -0.121 0.000 1.268 51 H CB 1.714 31.475 29.762 -0.002 0.000 1.816 51 H HN 0.569 nan 8.280 nan 0.000 0.518 52 T N 6.400 120.564 114.554 -0.650 0.000 2.744 52 T HA 0.364 4.715 4.350 0.001 0.000 0.291 52 T C 0.352 174.739 174.700 -0.523 0.000 0.957 52 T CA -0.515 61.300 62.100 -0.475 0.000 1.002 52 T CB 0.106 68.765 68.868 -0.348 0.000 0.919 52 T HN 0.378 nan 8.240 nan 0.000 0.468 53 I N 3.854 124.242 120.570 -0.303 0.000 2.337 53 I HA 0.175 4.345 4.170 0.001 0.000 0.291 53 I C 0.940 176.924 176.117 -0.222 0.000 1.046 53 I CA -0.545 60.589 61.300 -0.277 0.000 1.324 53 I CB 0.533 38.230 38.000 -0.504 0.000 1.409 53 I HN 0.503 nan 8.210 nan 0.000 0.494 54 E N 4.873 124.982 120.200 -0.152 0.000 2.383 54 E HA 0.208 4.558 4.350 0.001 0.000 0.264 54 E C 0.998 177.546 176.600 -0.088 0.000 1.050 54 E CA 0.153 56.489 56.400 -0.108 0.000 0.896 54 E CB 0.721 30.380 29.700 -0.068 0.000 0.982 54 E HN 0.925 nan 8.360 nan 0.000 0.424 55 G N 0.945 109.701 108.800 -0.075 0.000 2.249 55 G HA2 -0.256 3.705 3.960 0.001 0.000 0.273 55 G HA3 -0.256 3.705 3.960 0.001 0.000 0.273 55 G C -0.207 174.655 174.900 -0.063 0.000 1.036 55 G CA 0.342 45.409 45.100 -0.055 0.000 0.824 55 G HN 0.351 nan 8.290 nan 0.000 0.504 56 V N -0.605 119.253 119.914 -0.094 0.000 2.709 56 V HA 0.584 4.704 4.120 0.001 0.000 0.308 56 V C 0.801 176.826 176.094 -0.115 0.000 1.062 56 V CA -0.459 61.774 62.300 -0.111 0.000 0.901 56 V CB 1.862 33.584 31.823 -0.169 0.000 1.003 56 V HN 0.276 nan 8.190 nan 0.000 0.425 57 E N 1.543 121.683 120.200 -0.100 0.000 2.206 57 E HA 0.171 4.522 4.350 0.001 0.000 0.195 57 E C 0.500 177.010 176.600 -0.149 0.000 0.935 57 E CA 0.686 57.026 56.400 -0.101 0.000 0.875 57 E CB 1.139 30.804 29.700 -0.058 0.000 0.841 57 E HN 0.760 nan 8.360 nan 0.000 0.477 58 S N -0.711 114.899 115.700 -0.150 0.000 2.661 58 S HA 0.700 5.170 4.470 0.001 0.000 0.285 58 S C -0.678 173.777 174.600 -0.241 0.000 1.138 58 S CA -0.722 57.319 58.200 -0.264 0.000 0.855 58 S CB 2.601 65.698 63.200 -0.173 0.000 1.136 58 S HN -0.077 nan 8.310 nan 0.000 0.484 59 V N 0.418 120.115 119.914 -0.361 0.000 3.167 59 V HA 0.541 4.661 4.120 0.001 0.000 0.293 59 V C -1.522 174.401 176.094 -0.285 0.000 1.379 59 V CA -0.779 61.358 62.300 -0.273 0.000 1.019 59 V CB 2.496 34.136 31.823 -0.304 0.000 1.115 59 V HN 1.012 nan 8.190 nan 0.000 0.442 60 R N 3.332 123.646 120.500 -0.310 0.000 2.338 60 R HA 0.775 5.115 4.340 0.001 0.000 0.317 60 R C -1.293 174.809 176.300 -0.330 0.000 0.968 60 R CA -0.530 55.337 56.100 -0.389 0.000 0.849 60 R CB 1.557 31.360 30.300 -0.829 0.000 1.128 60 R HN 0.534 nan 8.270 nan 0.000 0.448 61 L N 0.233 121.384 121.223 -0.119 0.000 2.393 61 L HA 0.741 5.082 4.340 0.001 0.000 0.260 61 L C -1.513 175.346 176.870 -0.018 0.000 1.002 61 L CA -1.050 53.763 54.840 -0.045 0.000 0.818 61 L CB 1.532 43.519 42.059 -0.120 0.000 1.369 61 L HN 0.289 nan 8.230 nan 0.000 0.412 62 L N 1.787 123.029 121.223 0.032 0.000 2.388 62 L HA 0.681 5.022 4.340 0.001 0.000 0.264 62 L C -0.896 175.888 176.870 -0.144 0.000 0.998 62 L CA -0.023 54.839 54.840 0.036 0.000 0.817 62 L CB 2.010 44.308 42.059 0.399 0.000 1.338 62 L HN 0.497 nan 8.230 nan 0.000 0.414 63 F N 0.973 121.018 119.950 0.157 0.000 2.399 63 F HA 0.779 5.306 4.527 0.001 0.000 0.328 63 F C 0.247 176.187 175.800 0.234 0.000 1.084 63 F CA -0.593 57.413 58.000 0.010 0.000 1.053 63 F CB 1.408 40.024 39.000 -0.640 0.000 1.209 63 F HN 0.421 nan 8.300 nan 0.000 0.502 64 K N 0.061 120.655 120.400 0.324 0.000 2.568 64 K HA 0.499 4.819 4.320 0.001 0.000 0.273 64 K C -2.116 174.468 176.600 -0.027 0.000 0.951 64 K CA -1.040 55.221 56.287 -0.044 0.000 0.854 64 K CB 2.246 34.446 32.500 -0.500 0.000 1.424 64 K HN 0.535 nan 8.250 nan 0.000 0.427 65 D N 0.577 120.790 120.400 -0.310 0.000 2.549 65 D HA 0.228 4.868 4.640 0.001 0.000 0.270 65 D C 0.290 176.379 176.300 -0.351 0.000 1.181 65 D CA -0.817 53.091 54.000 -0.153 0.000 1.070 65 D CB 0.927 41.673 40.800 -0.090 0.000 1.154 65 D HN 0.616 nan 8.370 nan 0.000 0.602 66 R N -0.982 119.339 120.500 -0.300 0.000 2.339 66 R HA 0.165 4.506 4.340 0.001 0.000 0.199 66 R C 1.091 177.261 176.300 -0.216 0.000 1.018 66 R CA 0.535 56.431 56.100 -0.340 0.000 1.036 66 R CB -0.164 30.011 30.300 -0.208 0.000 0.899 66 R HN 0.571 nan 8.270 nan 0.000 0.473 67 G N -1.026 107.655 108.800 -0.198 0.000 3.227 67 G HA2 -0.054 3.907 3.960 0.001 0.000 0.171 67 G HA3 -0.054 3.907 3.960 0.001 0.000 0.171 67 G C 0.698 175.505 174.900 -0.154 0.000 1.463 67 G CA 0.304 45.313 45.100 -0.152 0.000 1.016 67 G HN 0.241 nan 8.290 nan 0.000 0.594 68 T N -1.653 112.808 114.554 -0.156 0.000 3.069 68 T HA 0.201 4.551 4.350 0.001 0.000 0.252 68 T C 0.438 175.021 174.700 -0.195 0.000 1.053 68 T CA -0.321 61.705 62.100 -0.122 0.000 0.964 68 T CB -0.347 68.467 68.868 -0.090 0.000 1.005 68 T HN 0.245 nan 8.240 nan 0.000 0.532 69 N N 2.682 121.139 118.700 -0.406 0.000 2.529 69 N HA 0.470 5.211 4.740 0.001 0.000 0.278 69 N C -0.399 174.748 175.510 -0.605 0.000 1.146 69 N CA -0.600 52.039 53.050 -0.685 0.000 0.980 69 N CB 0.683 38.241 38.487 -1.548 0.000 1.124 69 N HN 0.636 nan 8.380 nan 0.000 0.458 70 Q N 0.607 120.268 119.800 -0.231 0.000 2.522 70 Q HA 0.493 4.833 4.340 0.001 0.000 0.285 70 Q C -1.996 174.356 176.000 0.587 0.000 0.982 70 Q CA -1.068 54.857 55.803 0.204 0.000 0.805 70 Q CB 1.822 30.785 28.738 0.375 0.000 1.457 70 Q HN 0.589 nan 8.270 nan 0.000 0.394 71 W N 2.309 123.946 121.300 0.562 0.000 3.089 71 W HA 0.434 5.095 4.660 0.001 0.000 0.333 71 W C -3.148 173.544 176.519 0.287 0.000 1.053 71 W CA -1.832 55.832 57.345 0.531 0.000 1.257 71 W CB 1.472 31.403 29.460 0.785 0.000 1.281 71 W HN 0.602 nan 8.180 nan 0.000 0.427 72 P HA 0.187 nan 4.420 nan 0.000 0.272 72 P C 0.528 177.957 177.300 0.215 0.000 1.254 72 P CA 0.282 63.546 63.100 0.274 0.000 0.795 72 P CB 0.704 32.336 31.700 -0.113 0.000 1.022 73 G N 0.230 109.097 108.800 0.111 0.000 2.684 73 G HA2 0.244 4.204 3.960 0.001 0.000 0.255 73 G HA3 0.244 4.204 3.960 0.001 0.000 0.255 73 G C -2.429 172.469 174.900 -0.003 0.000 1.219 73 G CA -0.975 44.152 45.100 0.044 0.000 0.901 73 G HN 0.329 nan 8.290 nan 0.000 0.548 74 P HA 0.167 nan 4.420 nan 0.000 0.262 74 P C 0.879 178.088 177.300 -0.152 0.000 1.199 74 P CA 1.572 64.589 63.100 -0.138 0.000 0.763 74 P CB 0.762 32.382 31.700 -0.132 0.000 0.790 75 G N 1.915 110.580 108.800 -0.226 0.000 2.162 75 G HA2 -0.276 3.685 3.960 0.001 0.000 0.260 75 G HA3 -0.276 3.685 3.960 0.001 0.000 0.260 75 G C 0.179 175.014 174.900 -0.108 0.000 0.976 75 G CA -0.148 44.835 45.100 -0.195 0.000 0.655 75 G HN 0.511 nan 8.290 nan 0.000 0.533 76 E N 1.281 121.440 120.200 -0.069 0.000 2.338 76 E HA 0.504 4.855 4.350 0.001 0.000 0.272 76 E C -1.825 174.787 176.600 0.021 0.000 1.029 76 E CA -1.512 54.879 56.400 -0.015 0.000 0.872 76 E CB 0.614 30.313 29.700 -0.002 0.000 1.015 76 E HN 0.183 nan 8.360 nan 0.000 0.417 77 P HA 0.014 nan 4.420 nan 0.000 0.264 77 P C -0.208 177.161 177.300 0.115 0.000 1.179 77 P CA 0.198 63.386 63.100 0.147 0.000 0.763 77 P CB 0.582 32.351 31.700 0.116 0.000 0.806 78 G N 1.908 110.845 108.800 0.228 0.000 2.606 78 G HA2 0.300 4.261 3.960 0.001 0.000 0.252 78 G HA3 0.300 4.261 3.960 0.001 0.000 0.252 78 G C -0.653 174.254 174.900 0.011 0.000 1.206 78 G CA -0.508 44.630 45.100 0.064 0.000 0.861 78 G HN 0.252 nan 8.290 nan 0.000 0.561 79 F N -0.210 119.804 119.950 0.106 0.000 2.529 79 F HA 0.252 4.779 4.527 0.001 0.000 0.365 79 F C 0.476 176.247 175.800 -0.047 0.000 1.102 79 F CA -0.426 57.623 58.000 0.082 0.000 1.271 79 F CB 0.574 39.691 39.000 0.195 0.000 1.120 79 F HN 0.290 nan 8.300 nan 0.000 0.579 80 F N 5.415 125.369 119.950 0.006 0.000 2.420 80 F HA 0.518 5.045 4.527 0.001 0.000 0.352 80 F C -0.154 175.484 175.800 -0.270 0.000 1.108 80 F CA -0.450 57.470 58.000 -0.132 0.000 1.162 80 F CB 0.243 39.185 39.000 -0.096 0.000 1.118 80 F HN 0.332 nan 8.300 nan 0.000 0.510 81 R N 4.430 124.336 120.500 -0.991 0.000 2.771 81 R HA 0.273 4.613 4.340 0.001 0.000 0.274 81 R C -0.320 175.386 176.300 -0.991 0.000 0.987 81 R CA 0.051 55.596 56.100 -0.926 0.000 0.908 81 R CB 1.685 31.598 30.300 -0.645 0.000 1.213 81 R HN 0.866 nan 8.270 nan 0.000 0.468 82 D N -0.068 119.900 120.400 -0.719 0.000 2.074 82 D HA -0.196 4.444 4.640 0.001 0.000 0.214 82 D C -0.735 175.413 176.300 -0.252 0.000 1.279 82 D CA 1.943 55.672 54.000 -0.453 0.000 1.539 82 D CB -0.559 40.048 40.800 -0.321 0.000 1.415 82 D HN 0.686 nan 8.370 nan 0.000 0.630 83 Q N -0.158 119.494 119.800 -0.246 0.000 2.534 83 Q HA 0.581 4.921 4.340 0.001 0.000 0.290 83 Q C -1.389 174.552 176.000 -0.098 0.000 0.991 83 Q CA -0.981 54.744 55.803 -0.130 0.000 0.783 83 Q CB 0.832 29.534 28.738 -0.062 0.000 1.470 83 Q HN 0.009 nan 8.270 nan 0.000 0.406 84 D N 0.019 120.405 120.400 -0.022 0.000 2.443 84 D HA 0.302 4.943 4.640 0.001 0.000 0.234 84 D C 0.726 177.128 176.300 0.171 0.000 1.172 84 D CA 1.661 55.698 54.000 0.061 0.000 0.878 84 D CB 0.637 41.493 40.800 0.093 0.000 1.204 84 D HN 0.868 nan 8.370 nan 0.000 0.453 85 G N 0.031 109.044 108.800 0.354 0.000 4.511 85 G HA2 -0.053 3.907 3.960 0.001 0.000 0.220 85 G HA3 -0.053 3.907 3.960 0.001 0.000 0.220 85 G C -1.044 174.155 174.900 0.499 0.000 0.733 85 G CA -0.688 44.638 45.100 0.376 0.000 0.897 85 G HN 0.298 nan 8.290 nan 0.000 0.691 86 W N 0.805 122.422 121.300 0.528 0.000 2.411 86 W HA 0.781 5.441 4.660 0.001 0.000 0.317 86 W C -0.922 175.806 176.519 0.348 0.000 1.030 86 W CA -1.700 55.873 57.345 0.381 0.000 1.239 86 W CB 0.858 30.300 29.460 -0.030 0.000 1.304 86 W HN 0.013 nan 8.180 nan 0.000 0.437 87 F N 5.666 125.704 119.950 0.148 0.000 2.460 87 F HA 0.289 4.816 4.527 0.001 0.000 0.341 87 F C 0.218 175.769 175.800 -0.414 0.000 1.130 87 F CA -0.894 56.799 58.000 -0.513 0.000 0.962 87 F CB 1.068 39.214 39.000 -1.424 0.000 1.171 87 F HN 0.381 nan 8.300 nan 0.000 0.436 88 D N 2.746 122.579 120.400 -0.945 0.000 2.650 88 D HA 0.356 4.997 4.640 0.001 0.000 0.265 88 D C 1.079 176.752 176.300 -1.045 0.000 1.339 88 D CA 0.290 53.734 54.000 -0.927 0.000 0.816 88 D CB 0.469 41.001 40.800 -0.446 0.000 1.091 88 D HN 0.793 nan 8.370 nan 0.000 0.483 89 G N -0.387 107.239 108.800 -1.957 0.000 2.428 89 G HA2 -0.182 3.778 3.960 0.001 0.000 0.199 89 G HA3 -0.182 3.778 3.960 0.001 0.000 0.199 89 G C -0.057 174.352 174.900 -0.817 0.000 1.005 89 G CA -0.342 44.148 45.100 -1.017 0.000 0.671 89 G HN 0.284 nan 8.290 nan 0.000 0.485 90 E N -1.038 118.618 120.200 -0.906 0.000 2.433 90 E HA 0.572 4.922 4.350 0.001 0.000 0.273 90 E C -1.288 174.896 176.600 -0.693 0.000 0.950 90 E CA -0.873 55.214 56.400 -0.523 0.000 0.796 90 E CB 1.201 30.728 29.700 -0.289 0.000 1.330 90 E HN 0.222 nan 8.360 nan 0.000 0.455 91 W N 1.106 122.204 121.300 -0.338 0.000 2.376 91 W HA 0.330 4.990 4.660 0.001 0.000 0.322 91 W C 0.546 176.781 176.519 -0.473 0.000 1.160 91 W CA -0.015 57.228 57.345 -0.170 0.000 1.218 91 W CB 0.850 30.299 29.460 -0.018 0.000 1.205 91 W HN 0.246 nan 8.180 nan 0.000 0.559 92 H N 1.275 120.599 119.070 0.424 0.000 2.961 92 H HA 0.181 4.738 4.556 0.001 0.000 0.371 92 H C 0.730 176.248 175.328 0.316 0.000 1.190 92 H CA -0.686 55.519 56.048 0.261 0.000 1.138 92 H CB 1.537 31.358 29.762 0.098 0.000 1.816 92 H HN 0.380 nan 8.280 nan 0.000 0.551 93 V N -1.836 118.263 119.914 0.308 0.000 2.548 93 V HA -0.016 4.105 4.120 0.001 0.000 0.249 93 V C 0.340 176.594 176.094 0.267 0.000 1.055 93 V CA 1.315 63.777 62.300 0.270 0.000 1.065 93 V CB -0.141 31.769 31.823 0.146 0.000 0.681 93 V HN 0.551 nan 8.190 nan 0.000 0.462 94 D N -0.156 120.251 120.400 0.013 0.000 2.414 94 D HA 0.412 5.053 4.640 0.001 0.000 0.241 94 D C -0.009 175.705 176.300 -0.977 0.000 1.008 94 D CA -0.638 53.106 54.000 -0.426 0.000 1.001 94 D CB 2.405 43.017 40.800 -0.314 0.000 1.277 94 D HN 0.286 nan 8.370 nan 0.000 0.538 95 R N 0.000 119.474 120.500 -1.710 0.000 2.786 95 R HA 0.000 4.340 4.340 0.001 0.000 0.208 95 R CA 0.000 55.087 56.100 -1.689 0.000 0.921 95 R CB 0.000 28.996 30.300 -2.174 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535