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 1xbw_1_B DATA FIRST_RESID 0 DATA SEQUENCE TMKFMAENRL TLTKGTAKDI IERFYTXXGI ETLEGFDGMF VTQTLEQEDF DATA SEQUENCE DEVKILTVWK SKQAFTDWLK XXXXXXXXXX VRSKNEDESS PIINNKVITY DATA SEQUENCE DIGYSYMK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.688 174.700 -0.020 0.000 1.109 0 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 0 T CB 0.000 68.832 68.868 -0.059 0.000 0.612 1 M N 2.895 122.467 119.600 -0.047 0.000 3.773 1 M HA -0.207 4.266 4.480 -0.012 0.000 0.163 1 M C 0.375 176.687 176.300 0.020 0.000 1.496 1 M CA 1.073 56.352 55.300 -0.036 0.000 1.015 1 M CB -0.868 31.677 32.600 -0.091 0.000 1.331 1 M HN 0.559 nan 8.290 nan 0.000 0.402 2 K N 0.868 121.332 120.400 0.107 0.000 2.517 2 K HA 0.328 4.640 4.320 -0.012 0.000 0.210 2 K C -0.539 176.208 176.600 0.246 0.000 1.166 2 K CA -0.002 56.368 56.287 0.137 0.000 1.030 2 K CB 1.089 33.668 32.500 0.131 0.000 0.974 2 K HN 0.453 nan 8.250 nan 0.000 0.585 3 F N 1.468 121.484 119.950 0.109 0.000 2.581 3 F HA 0.504 5.024 4.527 -0.011 0.000 0.311 3 F C -1.652 174.264 175.800 0.193 0.000 1.113 3 F CA -0.904 57.184 58.000 0.146 0.000 0.935 3 F CB 1.833 40.931 39.000 0.163 0.000 1.232 3 F HN -0.257 nan 8.300 nan 0.000 0.445 4 M N 5.409 124.658 119.600 -0.585 0.000 2.327 4 M HA 0.812 5.285 4.480 -0.012 0.000 0.298 4 M C -1.846 174.170 176.300 -0.474 0.000 1.065 4 M CA -0.528 54.605 55.300 -0.279 0.000 0.916 4 M CB 1.846 34.355 32.600 -0.152 0.000 1.630 4 M HN 0.799 nan 8.290 nan 0.000 0.442 5 A N 3.653 126.365 122.820 -0.180 0.000 2.330 5 A HA 0.682 4.995 4.320 -0.012 0.000 0.327 5 A C -1.249 176.354 177.584 0.032 0.000 1.155 5 A CA -0.530 51.341 52.037 -0.276 0.000 0.803 5 A CB 1.281 19.877 19.000 -0.674 0.000 1.208 5 A HN 0.861 nan 8.150 nan 0.000 0.477 6 E N 1.739 121.982 120.200 0.071 0.000 2.224 6 E HA 0.317 4.660 4.350 -0.012 0.000 0.265 6 E C -1.469 175.197 176.600 0.110 0.000 0.878 6 E CA -0.621 55.861 56.400 0.136 0.000 0.759 6 E CB 1.125 30.969 29.700 0.239 0.000 1.164 6 E HN 0.584 nan 8.360 nan 0.000 0.414 7 N N 3.795 122.558 118.700 0.104 0.000 2.501 7 N HA 0.167 4.900 4.740 -0.012 0.000 0.245 7 N C -1.314 174.200 175.510 0.007 0.000 0.974 7 N CA -0.425 52.669 53.050 0.073 0.000 0.941 7 N CB 0.775 39.314 38.487 0.088 0.000 1.122 7 N HN 0.435 nan 8.380 nan 0.000 0.507 8 R N 4.573 125.080 120.500 0.012 0.000 2.229 8 R HA 0.385 4.718 4.340 -0.012 0.000 0.328 8 R C -0.959 175.329 176.300 -0.020 0.000 1.009 8 R CA -0.439 55.657 56.100 -0.006 0.000 0.864 8 R CB 0.402 30.708 30.300 0.011 0.000 1.085 8 R HN 0.490 nan 8.270 nan 0.000 0.453 9 L N 4.347 125.547 121.223 -0.038 0.000 2.305 9 L HA 0.374 4.706 4.340 -0.012 0.000 0.284 9 L C -0.265 176.609 176.870 0.007 0.000 1.013 9 L CA -0.763 54.064 54.840 -0.020 0.000 0.819 9 L CB 2.054 44.083 42.059 -0.050 0.000 1.227 9 L HN 0.625 nan 8.230 nan 0.000 0.417 10 T N 4.819 119.378 114.554 0.007 0.000 2.767 10 T HA 0.657 5.000 4.350 -0.012 0.000 0.288 10 T C -0.036 174.703 174.700 0.064 0.000 0.963 10 T CA -0.298 61.809 62.100 0.011 0.000 1.019 10 T CB 0.946 69.766 68.868 -0.080 0.000 0.923 10 T HN 0.282 nan 8.240 nan 0.000 0.468 11 L N 2.144 123.442 121.223 0.125 0.000 2.323 11 L HA 0.597 4.930 4.340 -0.012 0.000 0.265 11 L C 0.842 177.848 176.870 0.227 0.000 1.012 11 L CA -1.407 53.523 54.840 0.151 0.000 0.820 11 L CB 1.702 43.837 42.059 0.128 0.000 1.334 11 L HN 0.611 nan 8.230 nan 0.000 0.427 12 T N -1.503 113.161 114.554 0.183 0.000 2.916 12 T HA 0.124 4.467 4.350 -0.012 0.000 0.303 12 T C 0.052 174.800 174.700 0.080 0.000 1.025 12 T CA -0.693 61.499 62.100 0.153 0.000 1.142 12 T CB 0.698 69.621 68.868 0.092 0.000 0.947 12 T HN 0.401 nan 8.240 nan 0.000 0.544 13 K N 2.197 122.594 120.400 -0.006 0.000 2.405 13 K HA 0.298 4.611 4.320 -0.012 0.000 0.276 13 K C 1.376 177.974 176.600 -0.003 0.000 1.099 13 K CA 1.215 57.488 56.287 -0.023 0.000 1.120 13 K CB -0.884 31.549 32.500 -0.113 0.000 0.877 13 K HN 1.086 nan 8.250 nan 0.000 0.472 14 G N 2.154 110.968 108.800 0.023 0.000 2.253 14 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.209 14 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.209 14 G C 0.735 175.656 174.900 0.035 0.000 0.997 14 G CA 0.332 45.446 45.100 0.023 0.000 0.640 14 G HN 0.746 nan 8.290 nan 0.000 0.496 15 T N -1.054 113.529 114.554 0.049 0.000 3.129 15 T HA 0.600 4.943 4.350 -0.012 0.000 0.251 15 T C 2.290 177.033 174.700 0.071 0.000 1.117 15 T CA 1.366 63.499 62.100 0.056 0.000 1.034 15 T CB 0.384 69.289 68.868 0.062 0.000 0.968 15 T HN 1.303 nan 8.240 nan 0.000 0.526 16 A N 2.658 125.525 122.820 0.080 0.000 1.902 16 A HA -0.061 4.251 4.320 -0.012 0.000 0.217 16 A C 2.291 179.930 177.584 0.091 0.000 1.181 16 A CA 1.452 53.549 52.037 0.100 0.000 0.623 16 A CB -0.567 18.492 19.000 0.098 0.000 0.818 16 A HN 0.580 nan 8.150 nan 0.000 0.443 17 K N 0.383 120.822 120.400 0.066 0.000 1.998 17 K HA -0.309 4.004 4.320 -0.012 0.000 0.228 17 K C 1.695 178.311 176.600 0.026 0.000 1.053 17 K CA 2.347 58.663 56.287 0.049 0.000 0.988 17 K CB -0.758 31.762 32.500 0.033 0.000 0.735 17 K HN 0.806 nan 8.250 nan 0.000 0.448 18 D N 0.818 121.226 120.400 0.013 0.000 2.088 18 D HA -0.201 4.432 4.640 -0.012 0.000 0.196 18 D C 1.997 178.281 176.300 -0.028 0.000 0.983 18 D CA 1.234 55.224 54.000 -0.017 0.000 0.846 18 D CB -0.685 40.108 40.800 -0.011 0.000 0.992 18 D HN 0.291 nan 8.370 nan 0.000 0.448 19 I N 0.212 120.791 120.570 0.014 0.000 2.191 19 I HA -0.373 3.789 4.170 -0.012 0.000 0.248 19 I C 2.278 178.432 176.117 0.061 0.000 1.061 19 I CA 1.464 62.786 61.300 0.037 0.000 1.329 19 I CB -0.175 37.904 38.000 0.131 0.000 1.024 19 I HN 0.222 nan 8.210 nan 0.000 0.423 20 I N 1.031 121.682 120.570 0.136 0.000 2.248 20 I HA -0.357 3.806 4.170 -0.012 0.000 0.248 20 I C 2.176 178.246 176.117 -0.078 0.000 1.107 20 I CA 1.875 63.327 61.300 0.252 0.000 1.373 20 I CB -0.282 37.877 38.000 0.266 0.000 1.055 20 I HN 0.376 nan 8.210 nan 0.000 0.418 21 E N 0.540 120.462 120.200 -0.462 0.000 2.333 21 E HA -0.246 4.097 4.350 -0.012 0.000 0.198 21 E C 1.919 178.235 176.600 -0.473 0.000 1.007 21 E CA 0.903 56.775 56.400 -0.879 0.000 0.845 21 E CB -0.173 29.197 29.700 -0.550 0.000 0.766 21 E HN 0.672 nan 8.360 nan 0.000 0.507 22 R N -0.057 120.224 120.500 -0.365 0.000 2.307 22 R HA -0.003 4.330 4.340 -0.012 0.000 0.199 22 R C 1.089 177.146 176.300 -0.405 0.000 1.000 22 R CA 0.719 56.576 56.100 -0.404 0.000 1.023 22 R CB -0.100 29.872 30.300 -0.547 0.000 0.908 22 R HN 0.056 nan 8.270 nan 0.000 0.473 23 F N -0.859 119.174 119.950 0.138 0.000 2.731 23 F HA 0.231 4.751 4.527 -0.011 0.000 0.298 23 F C 0.994 177.001 175.800 0.344 0.000 1.106 23 F CA -0.425 57.718 58.000 0.238 0.000 1.329 23 F CB 0.008 39.159 39.000 0.251 0.000 1.100 23 F HN -0.151 nan 8.300 nan 0.000 0.592 24 Y N 0.758 121.162 120.300 0.173 0.000 2.483 24 Y HA -0.066 4.477 4.550 -0.012 0.000 0.291 24 Y C 1.644 177.588 175.900 0.074 0.000 1.143 24 Y CA -0.094 58.073 58.100 0.112 0.000 1.289 24 Y CB -1.878 36.627 38.460 0.074 0.000 0.983 24 Y HN -0.133 nan 8.280 nan 0.000 0.556 29 I N 0.184 120.627 120.570 -0.212 0.000 3.228 29 I HA 0.064 4.227 4.170 -0.012 0.000 0.279 29 I C 2.203 177.813 176.117 -0.846 0.000 1.221 29 I CA 0.651 61.660 61.300 -0.486 0.000 1.458 29 I CB 0.240 37.788 38.000 -0.754 0.000 1.105 29 I HN 0.335 nan 8.210 nan 0.000 0.445 30 E N 0.780 120.586 120.200 -0.658 0.000 2.516 30 E HA -0.162 4.181 4.350 -0.012 0.000 0.199 30 E C 1.507 178.055 176.600 -0.086 0.000 1.069 30 E CA 1.294 57.484 56.400 -0.349 0.000 0.876 30 E CB -0.785 28.860 29.700 -0.093 0.000 0.843 30 E HN 0.566 nan 8.360 nan 0.000 0.530 31 T N -1.096 113.395 114.554 -0.105 0.000 3.067 31 T HA 0.133 4.476 4.350 -0.012 0.000 0.261 31 T C 1.230 175.948 174.700 0.031 0.000 1.110 31 T CA -0.168 61.923 62.100 -0.014 0.000 1.113 31 T CB -0.251 68.616 68.868 -0.002 0.000 0.917 31 T HN 0.044 nan 8.240 nan 0.000 0.499 32 L N 1.945 123.189 121.223 0.036 0.000 2.439 32 L HA 0.281 4.614 4.340 -0.012 0.000 0.269 32 L C 1.962 178.925 176.870 0.155 0.000 1.179 32 L CA -0.454 54.462 54.840 0.127 0.000 0.828 32 L CB 0.612 42.796 42.059 0.209 0.000 1.106 32 L HN 0.058 nan 8.230 nan 0.000 0.467 33 E N 2.369 122.655 120.200 0.142 0.000 2.107 33 E HA -0.103 4.240 4.350 -0.012 0.000 0.191 33 E C 1.726 178.413 176.600 0.144 0.000 0.982 33 E CA 1.216 57.685 56.400 0.115 0.000 0.809 33 E CB 0.236 29.988 29.700 0.087 0.000 0.756 33 E HN 0.899 nan 8.360 nan 0.000 0.459 34 G N 0.087 109.023 108.800 0.226 0.000 2.848 34 G HA2 -0.124 3.829 3.960 -0.012 0.000 0.208 34 G HA3 -0.124 3.829 3.960 -0.012 0.000 0.208 34 G C 0.339 175.476 174.900 0.394 0.000 1.152 34 G CA -0.372 44.907 45.100 0.297 0.000 0.789 34 G HN 0.147 nan 8.290 nan 0.000 0.531 35 F N 1.112 121.098 119.950 0.061 0.000 2.404 35 F HA 0.414 4.934 4.527 -0.011 0.000 0.345 35 F C 0.415 176.006 175.800 -0.348 0.000 1.110 35 F CA -1.176 56.572 58.000 -0.421 0.000 1.130 35 F CB 1.489 40.135 39.000 -0.590 0.000 1.129 35 F HN -0.080 nan 8.300 nan 0.000 0.500 36 D N 3.124 122.737 120.400 -1.313 0.000 2.455 36 D HA 0.294 4.926 4.640 -0.012 0.000 0.228 36 D C 0.611 176.225 176.300 -1.144 0.000 1.070 36 D CA 0.736 54.185 54.000 -0.919 0.000 0.881 36 D CB 1.046 41.540 40.800 -0.510 0.000 1.087 36 D HN 0.706 nan 8.370 nan 0.000 0.498 37 G N 0.812 108.517 108.800 -1.825 0.000 2.321 37 G HA2 0.436 4.389 3.960 -0.012 0.000 0.298 37 G HA3 0.436 4.389 3.960 -0.012 0.000 0.298 37 G C -1.595 172.872 174.900 -0.722 0.000 1.385 37 G CA -0.524 43.936 45.100 -1.067 0.000 0.856 37 G HN 0.041 nan 8.290 nan 0.000 0.584 38 M N -1.082 118.266 119.600 -0.421 0.000 2.520 38 M HA 0.899 5.372 4.480 -0.012 0.000 0.283 38 M C -2.097 173.941 176.300 -0.437 0.000 1.237 38 M CA -0.896 54.264 55.300 -0.234 0.000 0.885 38 M CB 2.452 35.077 32.600 0.042 0.000 1.727 38 M HN 0.387 nan 8.290 nan 0.000 0.468 39 F N 0.752 120.666 119.950 -0.060 0.000 2.565 39 F HA 0.778 5.299 4.527 -0.011 0.000 0.313 39 F C -0.816 174.951 175.800 -0.055 0.000 1.091 39 F CA -0.849 57.105 58.000 -0.077 0.000 0.915 39 F CB 2.648 41.594 39.000 -0.089 0.000 1.208 39 F HN 0.386 nan 8.300 nan 0.000 0.453 40 V N 1.826 121.801 119.914 0.101 0.000 2.444 40 V HA 0.630 4.743 4.120 -0.012 0.000 0.294 40 V C -0.301 175.822 176.094 0.047 0.000 1.022 40 V CA -0.647 61.688 62.300 0.058 0.000 0.850 40 V CB 1.679 33.515 31.823 0.020 0.000 0.992 40 V HN 0.887 nan 8.190 nan 0.000 0.426 41 T N 1.712 116.300 114.554 0.056 0.000 2.926 41 T HA 0.740 5.083 4.350 -0.012 0.000 0.289 41 T C -0.827 173.909 174.700 0.059 0.000 1.054 41 T CA -0.788 61.337 62.100 0.042 0.000 1.015 41 T CB 2.444 71.313 68.868 0.002 0.000 1.167 41 T HN 0.563 nan 8.240 nan 0.000 0.526 42 Q N 0.481 120.314 119.800 0.055 0.000 2.304 42 Q HA 0.435 4.768 4.340 -0.012 0.000 0.270 42 Q C -1.186 174.838 176.000 0.040 0.000 1.035 42 Q CA -0.623 55.218 55.803 0.064 0.000 0.781 42 Q CB 1.874 30.665 28.738 0.088 0.000 1.261 42 Q HN 0.840 nan 8.270 nan 0.000 0.444 43 T N 4.125 118.701 114.554 0.038 0.000 2.851 43 T HA 0.290 4.633 4.350 -0.012 0.000 0.298 43 T C 0.250 174.969 174.700 0.032 0.000 0.977 43 T CA -0.142 61.974 62.100 0.028 0.000 1.126 43 T CB 0.176 69.062 68.868 0.030 0.000 0.916 43 T HN 0.419 nan 8.240 nan 0.000 0.529 44 L N 2.785 124.021 121.223 0.021 0.000 2.421 44 L HA 0.328 4.661 4.340 -0.012 0.000 0.263 44 L C 1.080 177.963 176.870 0.021 0.000 1.122 44 L CA -0.611 54.242 54.840 0.021 0.000 0.804 44 L CB 0.273 42.340 42.059 0.013 0.000 1.150 44 L HN 0.794 nan 8.230 nan 0.000 0.457 45 E N -0.093 120.119 120.200 0.021 0.000 2.586 45 E HA -0.213 4.129 4.350 -0.012 0.000 0.259 45 E C -0.511 176.105 176.600 0.027 0.000 1.107 45 E CA 0.158 56.570 56.400 0.020 0.000 0.754 45 E CB -0.857 28.851 29.700 0.014 0.000 1.335 45 E HN 0.458 nan 8.360 nan 0.000 0.411 46 Q N 0.510 120.332 119.800 0.037 0.000 2.307 46 Q HA 0.087 4.419 4.340 -0.012 0.000 0.259 46 Q C 1.101 177.129 176.000 0.047 0.000 0.998 46 Q CA 0.238 56.075 55.803 0.055 0.000 0.923 46 Q CB 1.172 29.956 28.738 0.076 0.000 1.196 46 Q HN 0.233 nan 8.270 nan 0.000 0.416 47 E N 2.016 122.244 120.200 0.048 0.000 2.015 47 E HA -0.147 4.196 4.350 -0.012 0.000 0.191 47 E C 0.288 176.873 176.600 -0.025 0.000 0.991 47 E CA 1.322 57.734 56.400 0.019 0.000 0.802 47 E CB 0.514 30.230 29.700 0.025 0.000 0.759 47 E HN 0.584 nan 8.360 nan 0.000 0.447 48 D N -1.535 118.860 120.400 -0.008 0.000 2.392 48 D HA 0.102 4.735 4.640 -0.012 0.000 0.206 48 D C 0.270 176.186 176.300 -0.639 0.000 1.046 48 D CA 0.339 54.162 54.000 -0.296 0.000 0.865 48 D CB 0.541 41.173 40.800 -0.281 0.000 0.969 48 D HN 0.017 nan 8.370 nan 0.000 0.509 49 F N 0.467 120.427 119.950 0.016 0.000 2.664 49 F HA 0.310 4.830 4.527 -0.012 0.000 0.317 49 F C 0.029 175.842 175.800 0.022 0.000 1.108 49 F CA -1.232 56.780 58.000 0.020 0.000 0.957 49 F CB 1.633 40.645 39.000 0.020 0.000 1.365 49 F HN -0.418 nan 8.300 nan 0.000 0.475 50 D N 0.642 121.178 120.400 0.227 0.000 2.268 50 D HA 0.329 4.962 4.640 -0.012 0.000 0.249 50 D C -1.180 175.197 176.300 0.129 0.000 1.008 50 D CA -0.244 53.841 54.000 0.141 0.000 0.939 50 D CB 2.057 42.922 40.800 0.108 0.000 1.170 50 D HN 0.569 nan 8.370 nan 0.000 0.468 51 E N 0.656 120.911 120.200 0.091 0.000 2.263 51 E HA 0.449 4.791 4.350 -0.012 0.000 0.268 51 E C -1.787 174.842 176.600 0.050 0.000 0.884 51 E CA -0.662 55.775 56.400 0.062 0.000 0.766 51 E CB 1.681 31.410 29.700 0.048 0.000 1.196 51 E HN 0.037 nan 8.360 nan 0.000 0.416 52 V N 4.575 124.506 119.914 0.029 0.000 2.540 52 V HA 0.448 4.561 4.120 -0.012 0.000 0.302 52 V C -0.591 175.476 176.094 -0.045 0.000 1.035 52 V CA -0.765 61.541 62.300 0.010 0.000 0.873 52 V CB 1.840 33.672 31.823 0.015 0.000 0.992 52 V HN 0.600 nan 8.190 nan 0.000 0.428 53 K N 4.827 125.211 120.400 -0.028 0.000 2.376 53 K HA 0.637 4.950 4.320 -0.012 0.000 0.257 53 K C -1.460 175.130 176.600 -0.018 0.000 0.939 53 K CA -0.707 55.563 56.287 -0.029 0.000 0.809 53 K CB 2.419 34.917 32.500 -0.003 0.000 1.121 53 K HN 0.441 nan 8.250 nan 0.000 0.425 54 I N 4.478 125.030 120.570 -0.030 0.000 2.307 54 I HA 0.212 4.375 4.170 -0.012 0.000 0.287 54 I C -0.474 175.707 176.117 0.106 0.000 1.054 54 I CA -0.191 61.131 61.300 0.036 0.000 1.218 54 I CB 0.532 38.543 38.000 0.019 0.000 1.398 54 I HN 0.314 nan 8.210 nan 0.000 0.475 55 L N 6.342 127.640 121.223 0.126 0.000 2.289 55 L HA 0.644 4.976 4.340 -0.012 0.000 0.285 55 L C 0.173 177.132 176.870 0.148 0.000 1.049 55 L CA -0.479 54.442 54.840 0.135 0.000 0.804 55 L CB 1.337 43.465 42.059 0.115 0.000 1.195 55 L HN 0.588 nan 8.230 nan 0.000 0.428 56 T N -0.075 114.563 114.554 0.140 0.000 2.848 56 T HA 0.661 5.003 4.350 -0.012 0.000 0.285 56 T C -0.517 174.111 174.700 -0.120 0.000 0.995 56 T CA -0.734 61.383 62.100 0.028 0.000 0.970 56 T CB 1.887 70.898 68.868 0.239 0.000 0.976 56 T HN 0.145 nan 8.240 nan 0.000 0.441 57 V N 3.055 122.691 119.914 -0.462 0.000 2.483 57 V HA 0.652 4.765 4.120 -0.012 0.000 0.295 57 V C -0.919 174.790 176.094 -0.643 0.000 1.035 57 V CA -0.725 61.362 62.300 -0.354 0.000 0.896 57 V CB 0.950 32.611 31.823 -0.268 0.000 0.986 57 V HN 0.955 nan 8.190 nan 0.000 0.447 58 W N 2.477 123.794 121.300 0.029 0.000 2.902 58 W HA 0.578 5.231 4.660 -0.013 0.000 0.346 58 W C 1.032 177.599 176.519 0.079 0.000 1.139 58 W CA -0.892 56.503 57.345 0.083 0.000 1.139 58 W CB 1.523 31.147 29.460 0.273 0.000 1.439 58 W HN 0.346 nan 8.180 nan 0.000 0.558 59 K N 0.518 121.096 120.400 0.296 0.000 2.228 59 K HA 0.043 4.356 4.320 -0.012 0.000 0.202 59 K C 0.446 177.158 176.600 0.187 0.000 1.051 59 K CA 1.053 57.444 56.287 0.173 0.000 0.960 59 K CB 0.159 32.731 32.500 0.120 0.000 0.743 59 K HN 0.411 nan 8.250 nan 0.000 0.458 60 S N -1.165 114.660 115.700 0.207 0.000 2.588 60 S HA 0.215 4.678 4.470 -0.012 0.000 0.269 60 S C 0.160 174.629 174.600 -0.219 0.000 1.157 60 S CA -1.058 57.182 58.200 0.065 0.000 0.824 60 S CB 1.927 65.139 63.200 0.019 0.000 1.126 60 S HN 0.071 nan 8.310 nan 0.000 0.464 61 K N 0.093 120.182 120.400 -0.518 0.000 2.211 61 K HA -0.127 4.185 4.320 -0.012 0.000 0.203 61 K C 1.895 178.138 176.600 -0.595 0.000 1.050 61 K CA 1.541 57.096 56.287 -1.220 0.000 0.945 61 K CB -0.278 31.790 32.500 -0.719 0.000 0.732 61 K HN 0.543 nan 8.250 nan 0.000 0.451 62 Q N 0.941 120.563 119.800 -0.296 0.000 2.002 62 Q HA -0.133 4.200 4.340 -0.012 0.000 0.204 62 Q C 1.854 177.754 176.000 -0.165 0.000 0.988 62 Q CA 2.327 58.027 55.803 -0.172 0.000 0.843 62 Q CB -0.619 28.069 28.738 -0.083 0.000 0.908 62 Q HN 0.396 nan 8.270 nan 0.000 0.420 63 A N 0.036 122.793 122.820 -0.104 0.000 1.869 63 A HA -0.245 4.068 4.320 -0.012 0.000 0.218 63 A C 2.076 179.467 177.584 -0.321 0.000 1.203 63 A CA 1.911 53.931 52.037 -0.028 0.000 0.638 63 A CB -1.402 17.764 19.000 0.275 0.000 0.831 63 A HN 0.598 nan 8.150 nan 0.000 0.450 64 F N 1.277 120.672 119.950 -0.925 0.000 2.091 64 F HA -0.193 4.328 4.527 -0.011 0.000 0.299 64 F C 2.493 178.037 175.800 -0.426 0.000 1.103 64 F CA 2.429 59.711 58.000 -1.198 0.000 1.228 64 F CB -0.970 37.356 39.000 -1.124 0.000 0.984 64 F HN 0.231 nan 8.300 nan 0.000 0.477 65 T N 0.512 114.788 114.554 -0.465 0.000 2.622 65 T HA -0.217 4.126 4.350 -0.012 0.000 0.266 65 T C 1.475 175.993 174.700 -0.302 0.000 1.047 65 T CA 1.816 63.681 62.100 -0.393 0.000 1.159 65 T CB -0.514 68.224 68.868 -0.217 0.000 0.863 65 T HN 0.273 nan 8.240 nan 0.000 0.422 66 D N -0.118 120.170 120.400 -0.187 0.000 2.106 66 D HA -0.120 4.513 4.640 -0.012 0.000 0.191 66 D C 1.572 177.831 176.300 -0.068 0.000 0.997 66 D CA 0.928 54.870 54.000 -0.097 0.000 0.834 66 D CB -0.608 40.176 40.800 -0.028 0.000 0.956 66 D HN 0.459 nan 8.370 nan 0.000 0.448 67 W N 1.759 122.907 121.300 -0.252 0.000 2.290 67 W HA -0.230 4.423 4.660 -0.012 0.000 0.328 67 W C 2.204 178.593 176.519 -0.216 0.000 1.272 67 W CA 1.549 58.783 57.345 -0.184 0.000 1.262 67 W CB -0.782 28.569 29.460 -0.181 0.000 1.151 67 W HN -0.031 nan 8.180 nan 0.000 0.473 68 L N 0.410 121.367 121.223 -0.442 0.000 2.079 68 L HA -0.172 4.161 4.340 -0.012 0.000 0.210 68 L C 1.831 178.471 176.870 -0.384 0.000 1.081 68 L CA 1.774 56.271 54.840 -0.571 0.000 0.752 68 L CB -1.083 40.622 42.059 -0.590 0.000 0.896 68 L HN -0.048 nan 8.230 nan 0.000 0.433 81 R N -0.037 120.506 120.500 0.073 0.000 2.528 81 R HA 0.879 5.211 4.340 -0.012 0.000 0.271 81 R C 0.357 176.693 176.300 0.059 0.000 1.056 81 R CA 0.320 56.453 56.100 0.055 0.000 1.117 81 R CB 0.887 31.210 30.300 0.038 0.000 1.085 81 R HN 0.463 nan 8.270 nan 0.000 0.530 82 S N -0.075 115.654 115.700 0.048 0.000 2.730 82 S HA 0.248 4.710 4.470 -0.012 0.000 0.284 82 S C 0.943 175.567 174.600 0.040 0.000 1.153 82 S CA -0.678 57.550 58.200 0.046 0.000 0.995 82 S CB 1.423 64.646 63.200 0.038 0.000 1.058 82 S HN 0.673 nan 8.310 nan 0.000 0.552 83 K N 1.435 121.859 120.400 0.041 0.000 2.103 83 K HA -0.179 4.134 4.320 -0.012 0.000 0.207 83 K C 1.455 178.073 176.600 0.029 0.000 1.048 83 K CA 1.820 58.129 56.287 0.037 0.000 0.930 83 K CB -0.430 32.096 32.500 0.043 0.000 0.716 83 K HN 0.717 nan 8.250 nan 0.000 0.444 84 N N 0.388 119.103 118.700 0.026 0.000 2.666 84 N HA -0.156 4.577 4.740 -0.012 0.000 0.194 84 N C 0.784 176.305 175.510 0.018 0.000 1.220 84 N CA 0.957 54.019 53.050 0.020 0.000 0.928 84 N CB 0.160 38.657 38.487 0.017 0.000 0.997 84 N HN 0.351 nan 8.380 nan 0.000 0.447 85 E N -1.091 119.121 120.200 0.021 0.000 2.870 85 E HA 0.003 4.346 4.350 -0.012 0.000 0.185 85 E C -0.673 175.938 176.600 0.018 0.000 1.084 85 E CA -0.010 56.401 56.400 0.018 0.000 1.246 85 E CB 0.159 29.872 29.700 0.020 0.000 1.382 85 E HN 0.273 nan 8.360 nan 0.000 0.492 86 D N 1.034 121.447 120.400 0.022 0.000 2.460 86 D HA 0.054 4.687 4.640 -0.012 0.000 0.232 86 D C 0.384 176.698 176.300 0.024 0.000 1.079 86 D CA -0.118 53.895 54.000 0.021 0.000 0.864 86 D CB 1.297 42.109 40.800 0.021 0.000 1.048 86 D HN -0.136 nan 8.370 nan 0.000 0.523 87 E N 1.804 122.017 120.200 0.022 0.000 2.339 87 E HA -0.206 4.137 4.350 -0.012 0.000 0.201 87 E C 1.276 177.892 176.600 0.026 0.000 1.015 87 E CA 1.511 57.925 56.400 0.024 0.000 0.841 87 E CB -0.001 29.711 29.700 0.020 0.000 0.754 87 E HN 0.439 nan 8.360 nan 0.000 0.508 88 S N -1.834 113.881 115.700 0.025 0.000 2.548 88 S HA 0.138 4.601 4.470 -0.012 0.000 0.215 88 S C 1.032 175.651 174.600 0.032 0.000 0.976 88 S CA 0.034 58.249 58.200 0.025 0.000 0.908 88 S CB 0.125 63.337 63.200 0.019 0.000 0.781 88 S HN 0.097 nan 8.310 nan 0.000 0.519 89 S N 2.977 118.699 115.700 0.037 0.000 2.562 89 S HA 0.281 4.744 4.470 -0.012 0.000 0.281 89 S C -1.814 172.821 174.600 0.057 0.000 1.333 89 S CA -1.117 57.112 58.200 0.047 0.000 1.052 89 S CB 0.857 64.087 63.200 0.051 0.000 0.884 89 S HN 0.167 nan 8.310 nan 0.000 0.506 90 P HA 0.224 nan 4.420 nan 0.000 0.235 90 P C -0.177 177.179 177.300 0.094 0.000 1.177 90 P CA 0.346 63.493 63.100 0.079 0.000 0.785 90 P CB 0.012 31.760 31.700 0.080 0.000 0.885 91 I N 0.563 121.188 120.570 0.092 0.000 2.406 91 I HA 0.042 4.205 4.170 -0.012 0.000 0.293 91 I C 1.561 177.720 176.117 0.069 0.000 1.101 91 I CA 0.063 61.416 61.300 0.089 0.000 1.334 91 I CB 0.423 38.483 38.000 0.100 0.000 1.421 91 I HN -0.113 nan 8.210 nan 0.000 0.513 92 I N 4.814 125.423 120.570 0.064 0.000 2.333 92 I HA -0.100 4.063 4.170 -0.012 0.000 0.246 92 I C 0.838 176.959 176.117 0.007 0.000 1.106 92 I CA 1.035 62.359 61.300 0.040 0.000 1.411 92 I CB -0.040 37.978 38.000 0.032 0.000 1.082 92 I HN 0.625 nan 8.210 nan 0.000 0.420 93 N N 0.177 118.875 118.700 -0.003 0.000 2.277 93 N HA 0.277 5.010 4.740 -0.012 0.000 0.286 93 N C -1.185 174.328 175.510 0.004 0.000 1.140 93 N CA -0.645 52.398 53.050 -0.011 0.000 0.799 93 N CB 1.545 40.004 38.487 -0.046 0.000 1.596 93 N HN -0.007 nan 8.380 nan 0.000 0.473 94 N N 1.743 120.451 118.700 0.013 0.000 2.576 94 N HA 0.274 5.006 4.740 -0.012 0.000 0.269 94 N C -1.555 173.968 175.510 0.022 0.000 1.058 94 N CA -0.491 52.573 53.050 0.023 0.000 0.860 94 N CB 0.710 39.224 38.487 0.044 0.000 1.249 94 N HN 0.363 nan 8.380 nan 0.000 0.525 95 K N 2.366 122.775 120.400 0.016 0.000 2.221 95 K HA 0.571 4.884 4.320 -0.012 0.000 0.243 95 K C -1.288 175.333 176.600 0.036 0.000 0.968 95 K CA -0.705 55.593 56.287 0.018 0.000 0.846 95 K CB 1.650 34.151 32.500 0.001 0.000 1.141 95 K HN 0.143 nan 8.250 nan 0.000 0.434 96 V N 4.483 124.422 119.914 0.043 0.000 2.444 96 V HA 0.417 4.530 4.120 -0.012 0.000 0.294 96 V C -0.821 175.279 176.094 0.009 0.000 1.022 96 V CA -0.857 61.484 62.300 0.068 0.000 0.850 96 V CB 1.276 33.183 31.823 0.140 0.000 0.992 96 V HN 0.598 nan 8.190 nan 0.000 0.426 97 I N 3.937 124.480 120.570 -0.044 0.000 2.530 97 I HA 0.702 4.865 4.170 -0.012 0.000 0.297 97 I C 0.377 176.268 176.117 -0.376 0.000 1.011 97 I CA -0.187 60.981 61.300 -0.220 0.000 1.107 97 I CB 2.426 40.266 38.000 -0.268 0.000 1.285 97 I HN 0.741 nan 8.210 nan 0.000 0.436 98 T N 1.420 115.663 114.554 -0.518 0.000 2.887 98 T HA 0.808 5.151 4.350 -0.012 0.000 0.288 98 T C -1.010 173.239 174.700 -0.752 0.000 1.021 98 T CA -0.732 61.044 62.100 -0.540 0.000 1.000 98 T CB 1.200 69.982 68.868 -0.143 0.000 1.034 98 T HN 0.325 nan 8.240 nan 0.000 0.467 99 Y N -0.700 119.300 120.300 -0.501 0.000 2.581 99 Y HA 0.571 5.114 4.550 -0.012 0.000 0.345 99 Y C -0.463 175.235 175.900 -0.337 0.000 1.036 99 Y CA -1.416 56.491 58.100 -0.321 0.000 1.042 99 Y CB 1.575 39.891 38.460 -0.241 0.000 1.289 99 Y HN 0.567 nan 8.280 nan 0.000 0.471 100 D N 1.796 122.237 120.400 0.068 0.000 2.198 100 D HA 0.391 5.024 4.640 -0.012 0.000 0.245 100 D C -0.551 175.792 176.300 0.072 0.000 1.079 100 D CA -0.112 53.949 54.000 0.103 0.000 0.854 100 D CB 1.513 42.384 40.800 0.118 0.000 1.148 100 D HN 0.427 nan 8.370 nan 0.000 0.456 101 I N 2.400 123.008 120.570 0.064 0.000 2.281 101 I HA 0.155 4.317 4.170 -0.012 0.000 0.293 101 I C 1.685 177.838 176.117 0.060 0.000 1.085 101 I CA -0.270 61.049 61.300 0.031 0.000 1.257 101 I CB 1.320 39.322 38.000 0.003 0.000 1.430 101 I HN 0.462 nan 8.210 nan 0.000 0.489 102 G N 5.927 114.773 108.800 0.077 0.000 2.448 102 G HA2 -0.169 3.784 3.960 -0.012 0.000 0.218 102 G HA3 -0.169 3.784 3.960 -0.012 0.000 0.218 102 G C 0.087 175.092 174.900 0.174 0.000 1.135 102 G CA 0.685 45.850 45.100 0.108 0.000 0.784 102 G HN 0.518 nan 8.290 nan 0.000 0.543 103 Y N 0.253 120.560 120.300 0.011 0.000 2.552 103 Y HA 0.494 5.040 4.550 -0.007 0.000 0.337 103 Y C -0.942 174.967 175.900 0.016 0.000 1.094 103 Y CA -1.089 57.022 58.100 0.017 0.000 1.028 103 Y CB 1.874 40.341 38.460 0.012 0.000 1.321 103 Y HN 0.211 nan 8.280 nan 0.000 0.456 104 S N 3.752 118.944 115.700 -0.847 0.000 2.537 104 S HA 0.657 5.120 4.470 -0.012 0.000 0.271 104 S C -2.213 172.013 174.600 -0.624 0.000 1.148 104 S CA -0.758 57.124 58.200 -0.529 0.000 0.868 104 S CB 2.020 65.070 63.200 -0.250 0.000 1.115 104 S HN 0.954 nan 8.310 nan 0.000 0.461 105 Y N 1.584 121.639 120.300 -0.409 0.000 2.441 105 Y HA 0.750 5.295 4.550 -0.009 0.000 0.334 105 Y C -1.691 174.139 175.900 -0.117 0.000 1.061 105 Y CA -0.834 57.120 58.100 -0.243 0.000 1.032 105 Y CB 1.953 40.347 38.460 -0.110 0.000 1.266 105 Y HN 0.952 nan 8.280 nan 0.000 0.441 106 M N 6.308 125.532 119.600 -0.628 0.000 2.465 106 M HA 0.568 5.041 4.480 -0.012 0.000 0.316 106 M C -1.181 174.854 176.300 -0.442 0.000 1.121 106 M CA -0.408 54.671 55.300 -0.368 0.000 0.934 106 M CB 1.321 33.772 32.600 -0.249 0.000 1.692 106 M HN 0.710 nan 8.290 nan 0.000 0.444 107 K N 0.000 120.314 120.400 -0.143 0.000 2.780 107 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 107 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 107 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543