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 1a2a_1_G DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG GGGNGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.550 175.510 0.067 0.000 1.280 1 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 1 N CB 0.000 38.397 38.487 -0.151 0.000 1.341 2 L N 2.269 123.574 121.223 0.137 0.000 2.265 2 L HA -0.072 4.268 4.340 0.000 0.000 0.215 2 L C 2.120 179.084 176.870 0.158 0.000 1.117 2 L CA 1.024 56.004 54.840 0.232 0.000 0.782 2 L CB -0.087 42.093 42.059 0.203 0.000 0.914 2 L HN 0.564 nan 8.230 nan 0.000 0.441 3 L N -0.802 120.469 121.223 0.080 0.000 2.156 3 L HA -0.167 4.174 4.340 0.000 0.000 0.208 3 L C 2.664 179.571 176.870 0.062 0.000 1.095 3 L CA 1.030 55.901 54.840 0.053 0.000 0.770 3 L CB -0.422 41.656 42.059 0.032 0.000 0.914 3 L HN 0.434 nan 8.230 nan 0.000 0.439 4 Q N -0.637 119.196 119.800 0.055 0.000 2.049 4 Q HA -0.187 4.153 4.340 0.000 0.000 0.198 4 Q C 2.219 178.280 176.000 0.101 0.000 0.971 4 Q CA 1.205 57.044 55.803 0.061 0.000 0.833 4 Q CB -0.414 28.256 28.738 -0.114 0.000 0.896 4 Q HN 0.319 nan 8.270 nan 0.000 0.434 5 F N 2.793 122.760 119.950 0.028 0.000 2.126 5 F HA -0.181 4.346 4.527 0.000 0.000 0.299 5 F C 1.466 177.253 175.800 -0.022 0.000 1.096 5 F CA 1.494 59.504 58.000 0.015 0.000 1.255 5 F CB -0.614 38.446 39.000 0.101 0.000 0.997 5 F HN 0.044 nan 8.300 nan 0.000 0.479 6 N N -0.105 118.542 118.700 -0.088 0.000 2.223 6 N HA -0.186 4.554 4.740 0.000 0.000 0.185 6 N C 1.900 177.343 175.510 -0.111 0.000 1.016 6 N CA 0.987 53.914 53.050 -0.205 0.000 0.863 6 N CB -0.135 38.303 38.487 -0.082 0.000 0.983 6 N HN 0.297 nan 8.380 nan 0.000 0.429 7 K N 0.697 121.088 120.400 -0.014 0.000 2.025 7 K HA -0.033 4.287 4.320 0.000 0.000 0.207 7 K C 1.999 178.613 176.600 0.022 0.000 1.049 7 K CA 1.055 57.367 56.287 0.042 0.000 0.933 7 K CB 0.031 32.619 32.500 0.146 0.000 0.714 7 K HN 0.165 nan 8.250 nan 0.000 0.438 8 M N 0.520 120.116 119.600 -0.006 0.000 2.080 8 M HA -0.201 4.279 4.480 0.000 0.000 0.260 8 M C 2.154 178.426 176.300 -0.047 0.000 1.068 8 M CA 1.615 56.910 55.300 -0.008 0.000 1.109 8 M CB -0.490 32.108 32.600 -0.004 0.000 1.342 8 M HN 0.138 nan 8.290 nan 0.000 0.405 9 I N -0.153 120.322 120.570 -0.158 0.000 2.194 9 I HA -0.252 3.918 4.170 0.000 0.000 0.246 9 I C 1.687 177.718 176.117 -0.143 0.000 1.093 9 I CA 0.882 62.033 61.300 -0.247 0.000 1.355 9 I CB -0.534 37.157 38.000 -0.514 0.000 1.046 9 I HN 0.194 nan 8.210 nan 0.000 0.413 13 E N -0.110 120.084 120.200 -0.011 0.000 2.201 13 E HA 0.067 4.417 4.350 0.000 0.000 0.193 13 E C 1.749 178.337 176.600 -0.020 0.000 0.957 13 E CA 1.718 58.111 56.400 -0.012 0.000 0.858 13 E CB 0.374 30.065 29.700 -0.016 0.000 0.816 13 E HN 0.295 nan 8.360 nan 0.000 0.475 14 T N -3.204 111.328 114.554 -0.037 0.000 2.990 14 T HA 0.280 4.631 4.350 0.000 0.000 0.250 14 T C 1.560 176.207 174.700 -0.088 0.000 1.041 14 T CA 0.766 62.837 62.100 -0.048 0.000 1.010 14 T CB 0.544 69.394 68.868 -0.029 0.000 1.003 14 T HN 0.195 nan 8.240 nan 0.000 0.499 15 G N 1.105 109.860 108.800 -0.075 0.000 2.155 15 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 15 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 15 G C -0.001 174.810 174.900 -0.147 0.000 0.983 15 G CA 0.714 45.762 45.100 -0.087 0.000 0.676 15 G HN 0.756 nan 8.290 nan 0.000 0.528 16 K N -0.448 119.849 120.400 -0.171 0.000 2.280 16 K HA 0.653 4.973 4.320 0.000 0.000 0.234 16 K C -0.261 176.305 176.600 -0.056 0.000 1.028 16 K CA -0.794 55.316 56.287 -0.295 0.000 0.882 16 K CB 0.595 32.797 32.500 -0.497 0.000 1.194 16 K HN 0.168 nan 8.250 nan 0.000 0.458 17 N N 0.242 118.999 118.700 0.096 0.000 2.342 17 N HA 0.309 5.049 4.740 0.000 0.000 0.293 17 N C -0.015 175.632 175.510 0.228 0.000 1.026 17 N CA -0.303 52.849 53.050 0.170 0.000 0.857 17 N CB 1.819 40.415 38.487 0.182 0.000 1.256 17 N HN 0.629 nan 8.380 nan 0.000 0.484 18 A N 2.216 125.098 122.820 0.102 0.000 1.894 18 A HA -0.159 4.161 4.320 0.000 0.000 0.220 18 A C 0.605 178.196 177.584 0.012 0.000 1.237 18 A CA 1.278 53.345 52.037 0.051 0.000 0.660 18 A CB -0.763 18.176 19.000 -0.102 0.000 0.835 18 A HN 0.694 nan 8.150 nan 0.000 0.461 19 I N 0.602 121.165 120.570 -0.011 0.000 2.321 19 I HA 0.212 4.382 4.170 0.000 0.000 0.291 19 I C -1.281 174.834 176.117 -0.004 0.000 0.998 19 I CA -1.756 59.512 61.300 -0.053 0.000 1.227 19 I CB 2.054 40.036 38.000 -0.029 0.000 1.368 19 I HN 0.192 nan 8.210 nan 0.000 0.466 20 P HA 0.005 nan 4.420 nan 0.000 0.218 20 P C 1.643 178.760 177.300 -0.306 0.000 1.151 20 P CA 0.837 63.860 63.100 -0.129 0.000 0.850 20 P CB 0.121 31.848 31.700 0.045 0.000 0.801 21 F N -0.789 119.033 119.950 -0.213 0.000 2.161 21 F HA -0.227 4.301 4.527 0.000 0.000 0.296 21 F C 1.550 176.879 175.800 -0.785 0.000 1.037 21 F CA 1.733 59.463 58.000 -0.450 0.000 1.309 21 F CB -1.353 37.264 39.000 -0.639 0.000 1.065 21 F HN 0.026 nan 8.300 nan 0.000 0.506 22 Y N -3.480 116.792 120.300 -0.048 0.000 2.459 22 Y HA 0.488 5.038 4.550 0.000 0.000 0.271 22 Y C 1.787 177.532 175.900 -0.259 0.000 1.063 22 Y CA -0.182 57.794 58.100 -0.207 0.000 1.216 22 Y CB -0.850 37.323 38.460 -0.480 0.000 1.335 22 Y HN -0.105 nan 8.280 nan 0.000 0.550 23 A N 1.089 123.713 122.820 -0.326 0.000 1.940 23 A HA -0.157 4.163 4.320 0.000 0.000 0.221 23 A C 0.075 177.183 177.584 -0.794 0.000 1.190 23 A CA 1.814 53.409 52.037 -0.736 0.000 0.647 23 A CB -0.996 17.219 19.000 -1.308 0.000 0.821 23 A HN 0.297 nan 8.150 nan 0.000 0.457 24 F N -3.831 116.152 119.950 0.055 0.000 2.653 24 F HA 0.654 5.181 4.527 0.000 0.000 0.327 24 F C -0.816 175.001 175.800 0.029 0.000 1.195 24 F CA -1.281 56.764 58.000 0.075 0.000 0.993 24 F CB 0.572 39.637 39.000 0.108 0.000 1.259 24 F HN 0.098 nan 8.300 nan 0.000 0.478 25 Y N 1.256 121.619 120.300 0.105 0.000 2.544 25 Y HA 0.620 5.170 4.550 0.000 0.000 0.342 25 Y C 0.667 176.555 175.900 -0.019 0.000 1.062 25 Y CA -0.177 57.922 58.100 -0.001 0.000 1.023 25 Y CB 2.084 40.502 38.460 -0.071 0.000 1.308 25 Y HN 1.001 nan 8.280 nan 0.000 0.457 26 G N 1.863 110.481 108.800 -0.304 0.000 2.661 26 G HA2 -0.354 3.606 3.960 0.000 0.000 0.327 26 G HA3 -0.354 3.606 3.960 0.000 0.000 0.327 26 G C 0.509 175.298 174.900 -0.184 0.000 1.320 26 G CA 0.745 45.577 45.100 -0.447 0.000 0.997 26 G HN 1.097 nan 8.290 nan 0.000 0.543 27 c N -1.510 117.016 118.600 -0.123 0.000 3.385 27 c HA 0.587 5.157 4.570 0.000 0.000 0.288 27 c C 1.281 175.166 174.090 -0.341 0.000 1.429 27 c CA 0.223 56.452 56.329 -0.168 0.000 1.778 27 c CB -0.865 41.493 42.510 -0.253 0.000 2.503 27 c HN 0.513 nan 8.230 nan 0.000 0.646 28 Y N -0.963 119.416 120.300 0.131 0.000 2.441 28 Y HA 0.257 4.807 4.550 0.000 0.000 0.266 28 Y C 1.638 177.665 175.900 0.212 0.000 1.093 28 Y CA -0.376 57.835 58.100 0.186 0.000 1.246 28 Y CB -0.211 38.390 38.460 0.236 0.000 1.262 28 Y HN 0.138 nan 8.280 nan 0.000 0.518 29 c N 1.681 120.491 118.600 0.349 0.000 2.679 29 c HA 0.487 5.057 4.570 0.000 0.000 0.417 29 c C 1.355 175.587 174.090 0.237 0.000 1.302 29 c CA 0.569 57.080 56.329 0.303 0.000 1.973 29 c CB -0.682 42.002 42.510 0.289 0.000 2.715 29 c HN 0.846 nan 8.230 nan 0.000 0.628 30 G N 1.931 110.849 108.800 0.196 0.000 2.750 30 G HA2 0.200 4.160 3.960 0.000 0.000 0.228 30 G HA3 0.200 4.160 3.960 0.000 0.000 0.228 30 G C 0.294 175.313 174.900 0.198 0.000 1.367 30 G CA -0.236 44.957 45.100 0.155 0.000 0.871 30 G HN 1.900 nan 8.290 nan 0.000 0.560 31 G N 0.678 109.590 108.800 0.188 0.000 2.641 31 G HA2 0.422 4.382 3.960 0.000 0.000 0.293 31 G HA3 0.422 4.382 3.960 0.000 0.000 0.293 31 G C 2.009 177.004 174.900 0.159 0.000 0.541 31 G CA 1.629 46.833 45.100 0.172 0.000 1.196 31 G HN 2.586 nan 8.290 nan 0.000 0.237 32 G N 2.424 111.327 108.800 0.173 0.000 2.700 32 G HA2 0.244 4.204 3.960 0.000 0.000 0.350 32 G HA3 0.244 4.204 3.960 0.000 0.000 0.350 32 G C 1.261 176.256 174.900 0.158 0.000 1.250 32 G CA 1.442 46.648 45.100 0.177 0.000 0.978 32 G HN 2.847 nan 8.290 nan 0.000 0.551 33 G N -1.883 106.953 108.800 0.060 0.000 2.384 33 G HA2 0.398 4.358 3.960 0.000 0.000 0.668 33 G HA3 0.398 4.358 3.960 0.000 0.000 0.668 33 G C -0.824 173.919 174.900 -0.262 0.000 1.280 33 G CA 0.575 45.579 45.100 -0.160 0.000 0.992 33 G HN 1.649 nan 8.290 nan 0.000 0.512 34 N N -1.679 116.678 118.700 -0.571 0.000 3.355 34 N HA 0.591 5.331 4.740 0.000 0.000 0.238 34 N C 0.250 175.617 175.510 -0.238 0.000 1.466 34 N CA 0.575 53.462 53.050 -0.273 0.000 0.882 34 N CB 1.594 40.078 38.487 -0.003 0.000 1.406 34 N HN 2.418 nan 8.380 nan 0.000 0.500 35 G N 1.152 109.983 108.800 0.051 0.000 2.516 35 G HA2 -0.135 3.825 3.960 0.000 0.000 0.220 35 G HA3 -0.135 3.825 3.960 0.000 0.000 0.220 35 G C -1.313 173.649 174.900 0.104 0.000 1.165 35 G CA -0.041 45.083 45.100 0.040 0.000 1.013 35 G HN 0.704 nan 8.290 nan 0.000 0.590 36 K N 1.288 121.717 120.400 0.049 0.000 2.397 36 K HA 0.641 4.961 4.320 0.000 0.000 0.253 36 K C -2.699 173.898 176.600 -0.006 0.000 0.932 36 K CA -1.791 54.482 56.287 -0.023 0.000 0.795 36 K CB 2.096 34.556 32.500 -0.066 0.000 1.159 36 K HN 0.317 nan 8.250 nan 0.000 0.424 37 P HA -0.097 nan 4.420 nan 0.000 0.263 37 P C -0.398 176.830 177.300 -0.120 0.000 1.162 37 P CA 0.166 63.246 63.100 -0.033 0.000 0.758 37 P CB 0.563 32.173 31.700 -0.149 0.000 0.773 38 K N 1.947 122.213 120.400 -0.223 0.000 2.167 38 K HA -0.020 4.301 4.320 0.000 0.000 0.203 38 K C 0.537 176.944 176.600 -0.321 0.000 1.052 38 K CA 1.314 57.311 56.287 -0.483 0.000 0.956 38 K CB 0.052 31.874 32.500 -1.129 0.000 0.735 38 K HN 0.715 nan 8.250 nan 0.000 0.451 39 D N -5.039 115.274 120.400 -0.146 0.000 2.893 39 D HA 0.094 4.734 4.640 0.000 0.000 0.346 39 D C 1.103 177.425 176.300 0.037 0.000 1.402 39 D CA -0.062 53.934 54.000 -0.008 0.000 0.815 39 D CB -0.301 40.554 40.800 0.092 0.000 1.403 39 D HN -0.071 nan 8.370 nan 0.000 0.484 40 G N -0.161 108.676 108.800 0.063 0.000 2.631 40 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 40 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 40 G C 1.244 176.186 174.900 0.070 0.000 1.214 40 G CA 2.629 47.764 45.100 0.059 0.000 0.785 40 G HN 0.574 nan 8.290 nan 0.000 0.596 41 T N 0.471 115.074 114.554 0.081 0.000 2.665 41 T HA -0.162 4.188 4.350 0.000 0.000 0.268 41 T C 2.059 176.845 174.700 0.143 0.000 1.035 41 T CA 1.688 63.851 62.100 0.105 0.000 1.151 41 T CB -0.393 68.339 68.868 -0.228 0.000 0.862 41 T HN 0.290 nan 8.240 nan 0.000 0.438 42 D N 0.492 120.956 120.400 0.106 0.000 2.178 42 D HA -0.074 4.566 4.640 0.000 0.000 0.201 42 D C 2.289 178.702 176.300 0.189 0.000 0.980 42 D CA 0.874 54.993 54.000 0.198 0.000 0.842 42 D CB -0.198 40.680 40.800 0.129 0.000 0.948 42 D HN 0.237 nan 8.370 nan 0.000 0.472 43 R N -0.623 119.942 120.500 0.109 0.000 2.120 43 R HA -0.082 4.258 4.340 0.000 0.000 0.234 43 R C 2.407 178.763 176.300 0.094 0.000 1.123 43 R CA 1.388 57.547 56.100 0.099 0.000 0.975 43 R CB -0.327 30.001 30.300 0.047 0.000 0.866 43 R HN 0.241 nan 8.270 nan 0.000 0.446 44 c N -0.917 117.701 118.600 0.030 0.000 2.432 44 c HA -0.122 4.448 4.570 0.000 0.000 0.277 44 c C 2.799 176.851 174.090 -0.064 0.000 1.249 44 c CA 0.437 56.673 56.329 -0.156 0.000 1.725 44 c CB -1.011 41.201 42.510 -0.497 0.000 2.028 44 c HN 0.659 nan 8.230 nan 0.000 0.477 45 c N 0.325 119.042 118.600 0.195 0.000 2.429 45 c HA -0.122 4.448 4.570 0.000 0.000 0.277 45 c C 2.441 176.651 174.090 0.200 0.000 1.262 45 c CA 0.965 57.477 56.329 0.305 0.000 1.733 45 c CB -1.697 41.071 42.510 0.430 0.000 2.010 45 c HN 0.661 nan 8.230 nan 0.000 0.483 46 F N 2.405 122.336 119.950 -0.030 0.000 2.043 46 F HA -0.188 4.339 4.527 0.000 0.000 0.297 46 F C 2.240 177.896 175.800 -0.239 0.000 1.121 46 F CA 2.087 59.871 58.000 -0.360 0.000 1.199 46 F CB -0.951 37.688 39.000 -0.602 0.000 0.968 46 F HN 0.086 nan 8.300 nan 0.000 0.478 47 V N 0.839 120.473 119.914 -0.467 0.000 2.332 47 V HA -0.369 3.751 4.120 0.000 0.000 0.248 47 V C 2.649 178.497 176.094 -0.409 0.000 1.055 47 V CA 2.399 64.382 62.300 -0.529 0.000 1.038 47 V CB -1.303 30.351 31.823 -0.282 0.000 0.651 47 V HN 0.576 nan 8.190 nan 0.000 0.450 48 H N 0.241 119.077 119.070 -0.390 0.000 2.321 48 H HA -0.189 4.367 4.556 0.000 0.000 0.300 48 H C 2.185 177.221 175.328 -0.486 0.000 1.087 48 H CA 2.010 57.782 56.048 -0.459 0.000 1.319 48 H CB 0.054 29.574 29.762 -0.404 0.000 1.379 48 H HN 0.420 nan 8.280 nan 0.000 0.501 49 D N 0.119 120.328 120.400 -0.320 0.000 2.123 49 D HA -0.144 4.496 4.640 0.000 0.000 0.196 49 D C 2.516 178.643 176.300 -0.288 0.000 0.992 49 D CA 1.050 54.904 54.000 -0.242 0.000 0.833 49 D CB -0.754 40.060 40.800 0.023 0.000 0.954 49 D HN 0.367 nan 8.370 nan 0.000 0.455 50 c N 0.268 118.611 118.600 -0.429 0.000 2.425 50 c HA -0.135 4.435 4.570 0.000 0.000 0.277 50 c C 3.022 176.943 174.090 -0.281 0.000 1.280 50 c CA 0.025 56.115 56.329 -0.399 0.000 1.744 50 c CB -0.960 41.174 42.510 -0.627 0.000 1.989 50 c HN 0.485 nan 8.230 nan 0.000 0.491 51 c N -0.093 118.307 118.600 -0.334 0.000 2.418 51 c HA -0.151 4.419 4.570 0.000 0.000 0.280 51 c C 2.628 176.657 174.090 -0.103 0.000 1.223 51 c CA 1.164 57.344 56.329 -0.248 0.000 1.736 51 c CB -1.503 40.808 42.510 -0.332 0.000 2.056 51 c HN 0.643 nan 8.230 nan 0.000 0.459 52 Y N 1.414 121.519 120.300 -0.325 0.000 2.114 52 Y HA -0.090 4.460 4.550 0.000 0.000 0.282 52 Y C 2.737 178.547 175.900 -0.151 0.000 1.165 52 Y CA 1.476 59.431 58.100 -0.240 0.000 1.148 52 Y CB -1.705 36.603 38.460 -0.253 0.000 0.972 52 Y HN 0.468 nan 8.280 nan 0.000 0.504 53 G N -0.250 108.570 108.800 0.034 0.000 2.505 53 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 53 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 53 G C 1.878 176.767 174.900 -0.018 0.000 1.145 53 G CA 1.205 46.306 45.100 0.001 0.000 0.761 53 G HN 0.345 nan 8.290 nan 0.000 0.571 54 R N -0.314 120.163 120.500 -0.039 0.000 2.200 54 R HA 0.035 4.376 4.340 0.000 0.000 0.234 54 R C 0.754 177.034 176.300 -0.034 0.000 1.127 54 R CA 0.475 56.551 56.100 -0.041 0.000 0.989 54 R CB -0.271 29.995 30.300 -0.056 0.000 0.869 54 R HN 0.347 nan 8.270 nan 0.000 0.459 55 L N 1.909 123.113 121.223 -0.032 0.000 2.657 55 L HA 0.217 4.557 4.340 0.000 0.000 0.239 55 L C 0.155 176.999 176.870 -0.044 0.000 1.215 55 L CA -0.807 54.007 54.840 -0.044 0.000 1.161 55 L CB 0.167 42.186 42.059 -0.066 0.000 1.436 55 L HN -0.128 nan 8.230 nan 0.000 0.414 68 T N -0.298 114.094 114.554 -0.271 0.000 2.760 68 T HA -0.255 4.095 4.350 0.000 0.000 0.269 68 T C 1.344 175.828 174.700 -0.361 0.000 1.047 68 T CA 1.564 63.337 62.100 -0.545 0.000 1.139 68 T CB -0.039 68.133 68.868 -1.160 0.000 0.855 68 T HN 0.399 nan 8.240 nan 0.000 0.471 69 K N 0.991 121.298 120.400 -0.155 0.000 2.323 69 K HA 0.370 4.690 4.320 0.000 0.000 0.197 69 K C 2.301 178.901 176.600 0.001 0.000 1.043 69 K CA 0.554 56.837 56.287 -0.006 0.000 0.997 69 K CB -0.038 32.495 32.500 0.055 0.000 0.807 69 K HN 0.318 nan 8.250 nan 0.000 0.497 70 S N 0.353 116.036 115.700 -0.029 0.000 2.517 70 S HA 0.007 4.477 4.470 0.000 0.000 0.228 70 S C 0.134 174.710 174.600 -0.040 0.000 1.060 70 S CA -0.228 57.958 58.200 -0.023 0.000 0.937 70 S CB -0.193 62.997 63.200 -0.017 0.000 0.840 70 S HN 0.313 nan 8.310 nan 0.000 0.546 71 D N 2.422 122.797 120.400 -0.042 0.000 2.658 71 D HA -0.055 4.585 4.640 0.000 0.000 0.230 71 D C -0.312 175.948 176.300 -0.067 0.000 1.118 71 D CA 0.612 54.592 54.000 -0.033 0.000 0.848 71 D CB 0.123 40.915 40.800 -0.013 0.000 1.160 71 D HN 0.180 nan 8.370 nan 0.000 0.497 72 I N 4.172 124.693 120.570 -0.081 0.000 2.499 72 I HA 0.212 4.382 4.170 0.000 0.000 0.296 72 I C 0.063 176.124 176.117 -0.094 0.000 0.992 72 I CA -0.848 60.344 61.300 -0.180 0.000 1.297 72 I CB 0.828 38.764 38.000 -0.107 0.000 1.410 72 I HN 0.300 nan 8.210 nan 0.000 0.507 73 Y N 1.848 122.198 120.300 0.082 0.000 2.634 73 Y HA 0.672 5.222 4.550 0.000 0.000 0.340 73 Y C -0.364 175.623 175.900 0.144 0.000 1.058 73 Y CA -2.036 56.117 58.100 0.087 0.000 1.081 73 Y CB 0.413 38.916 38.460 0.070 0.000 1.295 73 Y HN 0.496 nan 8.280 nan 0.000 0.487 74 S N 1.458 117.402 115.700 0.407 0.000 2.457 74 S HA 0.690 5.160 4.470 0.000 0.000 0.289 74 S C -1.211 173.620 174.600 0.384 0.000 1.163 74 S CA -0.560 57.813 58.200 0.289 0.000 1.078 74 S CB 0.235 63.520 63.200 0.142 0.000 0.987 74 S HN 0.925 nan 8.310 nan 0.000 0.482 75 Y N -0.542 119.878 120.300 0.200 0.000 2.625 75 Y HA 0.856 5.406 4.550 0.000 0.000 0.338 75 Y C -0.632 175.331 175.900 0.104 0.000 1.123 75 Y CA -1.008 57.177 58.100 0.142 0.000 1.046 75 Y CB 0.827 39.402 38.460 0.192 0.000 1.299 75 Y HN 0.567 nan 8.280 nan 0.000 0.464 76 S N 0.448 116.181 115.700 0.055 0.000 2.900 76 S HA 0.792 5.262 4.470 0.000 0.000 0.320 76 S C -1.753 172.913 174.600 0.109 0.000 1.130 76 S CA -0.853 57.311 58.200 -0.061 0.000 0.863 76 S CB 1.643 64.851 63.200 0.014 0.000 1.295 76 S HN 0.702 nan 8.310 nan 0.000 0.596 77 L N 1.729 123.000 121.223 0.079 0.000 2.408 77 L HA 0.349 4.689 4.340 0.000 0.000 0.260 77 L C -0.968 175.961 176.870 0.098 0.000 1.305 77 L CA -0.005 54.912 54.840 0.129 0.000 0.850 77 L CB 0.780 42.932 42.059 0.155 0.000 1.004 77 L HN 0.450 nan 8.230 nan 0.000 0.506 78 K N 1.163 121.633 120.400 0.116 0.000 2.143 78 K HA 0.371 4.691 4.320 0.000 0.000 0.272 78 K C 0.356 177.020 176.600 0.107 0.000 1.001 78 K CA -0.206 56.134 56.287 0.088 0.000 0.915 78 K CB 0.959 33.501 32.500 0.071 0.000 1.047 78 K HN 0.281 nan 8.250 nan 0.000 0.458 79 E N 2.519 122.763 120.200 0.072 0.000 2.122 79 E HA -0.263 4.087 4.350 0.000 0.000 0.198 79 E C 0.622 177.282 176.600 0.100 0.000 1.352 79 E CA 1.322 57.764 56.400 0.069 0.000 0.705 79 E CB -1.557 28.173 29.700 0.050 0.000 1.084 79 E HN 1.008 nan 8.360 nan 0.000 0.337 80 G N -0.613 108.245 108.800 0.096 0.000 2.196 80 G HA2 -0.397 3.563 3.960 0.000 0.000 0.268 80 G HA3 -0.397 3.563 3.960 0.000 0.000 0.268 80 G C -0.148 174.824 174.900 0.121 0.000 0.975 80 G CA 0.585 45.740 45.100 0.091 0.000 0.648 80 G HN 0.529 nan 8.290 nan 0.000 0.538 81 Y N 0.978 121.297 120.300 0.031 0.000 2.353 81 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 81 Y C 0.615 176.546 175.900 0.051 0.000 0.972 81 Y CA -1.459 56.658 58.100 0.028 0.000 1.157 81 Y CB 0.549 39.020 38.460 0.017 0.000 1.157 81 Y HN 0.160 nan 8.280 nan 0.000 0.495 82 I N 6.752 127.148 120.570 -0.290 0.000 2.436 82 I HA 0.115 4.285 4.170 0.000 0.000 0.289 82 I C 0.043 176.099 176.117 -0.102 0.000 1.083 82 I CA 0.239 61.472 61.300 -0.112 0.000 1.372 82 I CB 0.472 38.389 38.000 -0.137 0.000 1.408 82 I HN 0.597 nan 8.210 nan 0.000 0.516 83 T N 5.320 119.949 114.554 0.125 0.000 2.829 83 T HA 0.314 4.664 4.350 0.000 0.000 0.282 83 T C -0.408 174.369 174.700 0.129 0.000 0.990 83 T CA -0.374 61.815 62.100 0.149 0.000 1.028 83 T CB 0.971 69.945 68.868 0.176 0.000 0.951 83 T HN 0.518 nan 8.240 nan 0.000 0.460 84 c N 3.490 122.131 118.600 0.069 0.000 2.264 84 c HA 0.711 5.281 4.570 0.000 0.000 0.324 84 c C 1.557 175.683 174.090 0.060 0.000 1.267 84 c CA -0.804 55.552 56.329 0.045 0.000 1.618 84 c CB -0.237 42.234 42.510 -0.064 0.000 2.278 84 c HN 1.115 nan 8.230 nan 0.000 0.499 85 G N 2.871 111.726 108.800 0.091 0.000 2.486 85 G HA2 0.360 4.320 3.960 0.000 0.000 0.272 85 G HA3 0.360 4.320 3.960 0.000 0.000 0.272 85 G C -0.064 174.868 174.900 0.054 0.000 1.426 85 G CA -0.271 44.871 45.100 0.070 0.000 1.058 85 G HN 0.830 nan 8.290 nan 0.000 0.531 89 T N -0.615 113.957 114.554 0.030 0.000 2.918 89 T HA 0.410 4.760 4.350 0.000 0.000 0.286 89 T C 1.149 175.853 174.700 0.006 0.000 1.026 89 T CA 0.070 62.180 62.100 0.015 0.000 1.031 89 T CB 2.118 70.994 68.868 0.014 0.000 1.046 89 T HN 0.611 nan 8.240 nan 0.000 0.479 90 N N 0.072 118.770 118.700 -0.004 0.000 2.073 90 N HA -0.242 4.498 4.740 0.000 0.000 0.199 90 N C 1.570 177.069 175.510 -0.019 0.000 1.023 90 N CA 2.103 55.145 53.050 -0.014 0.000 0.880 90 N CB -0.351 38.126 38.487 -0.016 0.000 1.052 90 N HN 0.700 nan 8.380 nan 0.000 0.449 91 c N 0.654 119.245 118.600 -0.016 0.000 2.413 91 c HA -0.064 4.506 4.570 0.000 0.000 0.276 91 c C 2.648 176.735 174.090 -0.004 0.000 1.236 91 c CA 0.653 56.968 56.329 -0.023 0.000 1.735 91 c CB -1.222 41.274 42.510 -0.024 0.000 2.031 91 c HN 0.573 nan 8.230 nan 0.000 0.474 92 E N 0.240 120.459 120.200 0.031 0.000 2.106 92 E HA -0.185 4.166 4.350 0.000 0.000 0.192 92 E C 2.074 178.704 176.600 0.050 0.000 0.984 92 E CA 1.180 57.641 56.400 0.101 0.000 0.806 92 E CB -0.050 29.725 29.700 0.124 0.000 0.750 92 E HN 0.630 nan 8.360 nan 0.000 0.458 93 E N 0.013 120.213 120.200 0.001 0.000 2.028 93 E HA -0.194 4.156 4.350 0.000 0.000 0.191 93 E C 2.175 178.715 176.600 -0.099 0.000 0.988 93 E CA 0.812 57.182 56.400 -0.050 0.000 0.799 93 E CB 0.085 29.769 29.700 -0.027 0.000 0.755 93 E HN 0.061 nan 8.360 nan 0.000 0.447 94 Q N 0.628 120.387 119.800 -0.070 0.000 1.998 94 Q HA -0.210 4.130 4.340 0.000 0.000 0.209 94 Q C 2.321 178.260 176.000 -0.100 0.000 1.002 94 Q CA 1.520 57.276 55.803 -0.078 0.000 0.858 94 Q CB -0.660 28.043 28.738 -0.058 0.000 0.932 94 Q HN 0.389 nan 8.270 nan 0.000 0.416 95 I N -0.148 120.372 120.570 -0.083 0.000 2.185 95 I HA -0.386 3.784 4.170 0.000 0.000 0.246 95 I C 2.735 178.726 176.117 -0.211 0.000 1.088 95 I CA 1.306 62.572 61.300 -0.057 0.000 1.347 95 I CB -0.639 37.371 38.000 0.016 0.000 1.041 95 I HN 0.298 nan 8.210 nan 0.000 0.415 96 c N 1.626 119.907 118.600 -0.532 0.000 2.413 96 c HA -0.194 4.376 4.570 0.000 0.000 0.276 96 c C 2.710 176.520 174.090 -0.466 0.000 1.236 96 c CA 1.597 57.346 56.329 -0.965 0.000 1.735 96 c CB -1.081 40.876 42.510 -0.922 0.000 2.031 96 c HN 0.496 nan 8.230 nan 0.000 0.474 97 E N -0.627 119.399 120.200 -0.290 0.000 2.209 97 E HA -0.217 4.133 4.350 0.000 0.000 0.196 97 E C 2.190 178.676 176.600 -0.191 0.000 0.993 97 E CA 1.658 57.936 56.400 -0.203 0.000 0.819 97 E CB -0.234 29.380 29.700 -0.142 0.000 0.745 97 E HN 0.748 nan 8.360 nan 0.000 0.477 98 c N 0.971 119.471 118.600 -0.167 0.000 2.476 98 c HA -0.071 4.499 4.570 0.000 0.000 0.278 98 c C 2.192 176.156 174.090 -0.210 0.000 1.274 98 c CA 0.384 56.619 56.329 -0.157 0.000 1.713 98 c CB -0.604 41.840 42.510 -0.109 0.000 2.039 98 c HN 0.437 nan 8.230 nan 0.000 0.484 99 D N 0.950 121.183 120.400 -0.279 0.000 2.092 99 D HA -0.149 4.491 4.640 0.000 0.000 0.193 99 D C 2.332 178.421 176.300 -0.352 0.000 0.994 99 D CA 1.369 55.038 54.000 -0.551 0.000 0.828 99 D CB -0.521 40.086 40.800 -0.322 0.000 0.963 99 D HN 0.626 nan 8.370 nan 0.000 0.450 100 R N 0.754 121.098 120.500 -0.261 0.000 2.096 100 R HA -0.056 4.284 4.340 0.000 0.000 0.235 100 R C 2.063 178.237 176.300 -0.210 0.000 1.127 100 R CA 1.102 57.078 56.100 -0.205 0.000 0.968 100 R CB -0.896 29.265 30.300 -0.230 0.000 0.861 100 R HN 0.064 nan 8.270 nan 0.000 0.440 101 V N 1.736 121.514 119.914 -0.227 0.000 2.469 101 V HA -0.241 3.879 4.120 0.000 0.000 0.251 101 V C 2.727 178.652 176.094 -0.281 0.000 1.064 101 V CA 1.945 64.112 62.300 -0.222 0.000 1.066 101 V CB -0.689 31.014 31.823 -0.201 0.000 0.667 101 V HN 0.589 nan 8.190 nan 0.000 0.461 102 A N 0.104 122.718 122.820 -0.343 0.000 1.840 102 A HA 0.002 4.322 4.320 0.000 0.000 0.214 102 A C 2.500 179.779 177.584 -0.508 0.000 1.198 102 A CA 1.768 53.477 52.037 -0.546 0.000 0.608 102 A CB -1.064 17.588 19.000 -0.580 0.000 0.839 102 A HN 0.548 nan 8.150 nan 0.000 0.443 103 A N -0.100 122.687 122.820 -0.054 0.000 1.940 103 A HA -0.313 4.008 4.320 0.000 0.000 0.221 103 A C 1.981 179.515 177.584 -0.083 0.000 1.190 103 A CA 2.677 54.743 52.037 0.047 0.000 0.647 103 A CB -0.622 18.422 19.000 0.072 0.000 0.821 103 A HN 0.618 nan 8.150 nan 0.000 0.457 104 E N -0.722 119.388 120.200 -0.149 0.000 2.072 104 E HA -0.146 4.204 4.350 0.000 0.000 0.190 104 E C 1.968 178.476 176.600 -0.153 0.000 0.982 104 E CA 1.252 57.574 56.400 -0.131 0.000 0.803 104 E CB -0.871 28.744 29.700 -0.142 0.000 0.755 104 E HN 0.525 nan 8.360 nan 0.000 0.453 105 c N -0.077 118.359 118.600 -0.273 0.000 2.413 105 c HA -0.148 4.422 4.570 0.000 0.000 0.276 105 c C 2.341 176.304 174.090 -0.211 0.000 1.248 105 c CA 1.021 57.178 56.329 -0.287 0.000 1.742 105 c CB -1.568 40.680 42.510 -0.436 0.000 2.017 105 c HN 0.501 nan 8.230 nan 0.000 0.481 106 F N 1.073 120.949 119.950 -0.123 0.000 2.134 106 F HA -0.017 4.510 4.527 0.000 0.000 0.299 106 F C 2.616 178.375 175.800 -0.068 0.000 1.097 106 F CA 1.792 59.709 58.000 -0.139 0.000 1.264 106 F CB -1.147 37.624 39.000 -0.381 0.000 1.001 106 F HN 0.244 nan 8.300 nan 0.000 0.479 107 R N 0.429 120.980 120.500 0.085 0.000 2.120 107 R HA -0.144 4.196 4.340 0.000 0.000 0.234 107 R C 2.107 178.429 176.300 0.037 0.000 1.123 107 R CA 1.304 57.430 56.100 0.045 0.000 0.975 107 R CB -0.140 30.164 30.300 0.007 0.000 0.866 107 R HN 0.124 nan 8.270 nan 0.000 0.446 108 R N -0.285 120.226 120.500 0.018 0.000 2.276 108 R HA 0.093 4.433 4.340 0.000 0.000 0.203 108 R C 1.074 177.398 176.300 0.040 0.000 1.017 108 R CA 0.707 56.816 56.100 0.015 0.000 1.010 108 R CB 0.176 30.469 30.300 -0.013 0.000 0.900 108 R HN 0.273 nan 8.270 nan 0.000 0.469 109 N N -0.623 118.123 118.700 0.076 0.000 2.197 109 N HA 0.004 4.744 4.740 0.000 0.000 0.201 109 N C 0.888 176.485 175.510 0.145 0.000 1.148 109 N CA -0.002 53.112 53.050 0.107 0.000 0.883 109 N CB 0.460 39.024 38.487 0.128 0.000 1.012 109 N HN 0.044 nan 8.380 nan 0.000 0.507 110 L N 2.386 123.692 121.223 0.138 0.000 2.123 110 L HA -0.244 4.096 4.340 0.000 0.000 0.217 110 L C 1.446 178.391 176.870 0.124 0.000 1.081 110 L CA 1.974 56.892 54.840 0.129 0.000 0.772 110 L CB -1.363 40.728 42.059 0.054 0.000 0.890 110 L HN 0.336 nan 8.230 nan 0.000 0.437 111 D N -2.622 117.836 120.400 0.096 0.000 2.384 111 D HA -0.126 4.514 4.640 0.000 0.000 0.222 111 D C 1.216 177.582 176.300 0.109 0.000 0.976 111 D CA 1.157 55.207 54.000 0.084 0.000 0.915 111 D CB -0.386 40.450 40.800 0.061 0.000 0.896 111 D HN 0.476 nan 8.370 nan 0.000 0.523 112 T N -5.043 109.601 114.554 0.150 0.000 3.332 112 T HA 0.094 4.444 4.350 0.000 0.000 0.304 112 T C -0.062 174.779 174.700 0.234 0.000 0.971 112 T CA -0.850 61.347 62.100 0.162 0.000 0.954 112 T CB -1.084 67.861 68.868 0.129 0.000 1.175 112 T HN 0.161 nan 8.240 nan 0.000 0.519 113 Y N 3.036 123.416 120.300 0.134 0.000 2.712 113 Y HA 0.378 4.928 4.550 0.000 0.000 0.333 113 Y C 0.226 176.270 175.900 0.241 0.000 1.225 113 Y CA -0.203 58.010 58.100 0.189 0.000 1.499 113 Y CB 0.411 38.933 38.460 0.104 0.000 1.288 113 Y HN 0.345 nan 8.280 nan 0.000 0.575 114 N N 4.911 123.721 118.700 0.183 0.000 2.518 114 N HA 0.217 4.957 4.740 0.000 0.000 0.254 114 N C 0.194 175.708 175.510 0.007 0.000 0.979 114 N CA -0.557 52.554 53.050 0.103 0.000 0.930 114 N CB 0.507 38.979 38.487 -0.025 0.000 1.152 114 N HN 0.656 nan 8.380 nan 0.000 0.505 115 N N 2.485 121.293 118.700 0.180 0.000 2.094 115 N HA -0.151 4.589 4.740 0.000 0.000 0.191 115 N C 1.600 177.099 175.510 -0.017 0.000 1.023 115 N CA 1.553 54.713 53.050 0.184 0.000 0.857 115 N CB -0.416 38.178 38.487 0.179 0.000 1.013 115 N HN 0.748 nan 8.380 nan 0.000 0.426 116 G N -0.585 108.145 108.800 -0.117 0.000 2.499 116 G HA2 -0.244 3.716 3.960 0.000 0.000 0.221 116 G HA3 -0.244 3.716 3.960 0.000 0.000 0.221 116 G C 0.916 175.706 174.900 -0.183 0.000 1.109 116 G CA 0.556 45.551 45.100 -0.175 0.000 0.749 116 G HN 0.336 nan 8.290 nan 0.000 0.568 117 Y N -0.447 119.669 120.300 -0.307 0.000 2.511 117 Y HA 0.394 4.944 4.550 0.000 0.000 0.279 117 Y C 1.641 177.117 175.900 -0.708 0.000 1.157 117 Y CA -1.008 56.746 58.100 -0.576 0.000 1.300 117 Y CB -0.117 37.667 38.460 -1.127 0.000 1.052 117 Y HN 0.074 nan 8.280 nan 0.000 0.529 118 M N 0.022 119.386 119.600 -0.394 0.000 2.228 118 M HA 0.079 4.559 4.480 0.000 0.000 0.351 118 M C -0.371 175.766 176.300 -0.272 0.000 1.233 118 M CA 0.203 55.223 55.300 -0.466 0.000 1.129 118 M CB 0.009 32.318 32.600 -0.484 0.000 1.604 118 M HN 0.345 nan 8.290 nan 0.000 0.457 119 F N 2.357 122.381 119.950 0.123 0.000 3.091 119 F HA -0.286 4.241 4.527 0.000 0.000 0.288 119 F C -0.526 175.287 175.800 0.021 0.000 0.907 119 F CA 0.442 58.447 58.000 0.007 0.000 1.028 119 F CB -3.111 35.832 39.000 -0.095 0.000 1.022 119 F HN 0.559 nan 8.300 nan 0.000 0.665 120 Y N 2.963 123.279 120.300 0.027 0.000 2.531 120 Y HA 0.373 4.923 4.550 0.000 0.000 0.347 120 Y C 1.154 177.063 175.900 0.015 0.000 1.024 120 Y CA -0.887 57.225 58.100 0.020 0.000 1.306 120 Y CB 0.277 38.738 38.460 0.001 0.000 1.149 120 Y HN 0.074 nan 8.280 nan 0.000 0.527 121 R N 4.837 125.198 120.500 -0.231 0.000 2.566 121 R HA -0.137 4.203 4.340 0.000 0.000 0.273 121 R C -0.267 175.985 176.300 -0.080 0.000 0.981 121 R CA 0.805 56.800 56.100 -0.174 0.000 1.091 121 R CB 0.179 30.335 30.300 -0.239 0.000 0.924 121 R HN 0.842 nan 8.270 nan 0.000 0.411 125 K N 1.171 121.536 120.400 -0.057 0.000 2.439 125 K HA 0.181 4.501 4.320 0.000 0.000 0.197 125 K C 0.051 176.739 176.600 0.148 0.000 1.041 125 K CA 0.996 57.272 56.287 -0.018 0.000 0.970 125 K CB -0.435 31.908 32.500 -0.262 0.000 0.773 125 K HN 0.454 nan 8.250 nan 0.000 0.479 126 c N 3.353 122.046 118.600 0.155 0.000 3.305 126 c HA 0.071 4.641 4.570 0.000 0.000 0.566 126 c C 1.019 175.138 174.090 0.048 0.000 1.178 126 c CA -0.649 55.750 56.329 0.117 0.000 1.317 126 c CB -2.215 40.330 42.510 0.059 0.000 1.634 126 c HN 0.298 nan 8.230 nan 0.000 0.643 127 T N -0.385 114.200 114.554 0.051 0.000 3.766 127 T HA 0.373 4.723 4.350 0.000 0.000 0.327 127 T C -0.119 174.596 174.700 0.025 0.000 1.595 127 T CA -0.050 62.067 62.100 0.029 0.000 1.204 127 T CB 0.029 68.912 68.868 0.025 0.000 1.245 127 T HN 0.663 nan 8.240 nan 0.000 0.875 128 E N 0.744 120.955 120.200 0.018 0.000 2.446 128 E HA 0.320 4.671 4.350 0.000 0.000 0.276 128 E C -0.996 175.611 176.600 0.011 0.000 0.969 128 E CA -1.087 55.320 56.400 0.012 0.000 0.800 128 E CB 0.846 30.549 29.700 0.005 0.000 1.341 128 E HN 0.318 nan 8.360 nan 0.000 0.460 129 T N 1.069 115.627 114.554 0.007 0.000 2.738 129 T HA 0.187 4.537 4.350 0.000 0.000 0.293 129 T C 0.299 175.006 174.700 0.012 0.000 0.913 129 T CA -0.317 61.789 62.100 0.011 0.000 1.103 129 T CB 0.009 68.880 68.868 0.006 0.000 0.880 129 T HN 0.318 nan 8.240 nan 0.000 0.526 130 S N 3.209 118.930 115.700 0.036 0.000 2.642 130 S HA -0.049 4.421 4.470 0.000 0.000 0.308 130 S C 0.618 175.232 174.600 0.023 0.000 1.255 130 S CA -0.204 58.037 58.200 0.069 0.000 1.057 130 S CB 0.119 63.385 63.200 0.111 0.000 0.785 130 S HN 0.812 nan 8.310 nan 0.000 0.500 131 E N 1.489 121.649 120.200 -0.067 0.000 2.373 131 E HA 0.132 4.482 4.350 0.000 0.000 0.267 131 E C -0.105 176.501 176.600 0.010 0.000 1.032 131 E CA -0.301 55.984 56.400 -0.193 0.000 0.889 131 E CB 0.580 29.870 29.700 -0.683 0.000 0.984 131 E HN 0.552 nan 8.360 nan 0.000 0.425 132 E N 2.365 122.613 120.200 0.079 0.000 2.313 132 E HA 0.205 4.555 4.350 0.000 0.000 0.272 132 E C -0.872 175.899 176.600 0.286 0.000 1.038 132 E CA -0.619 55.876 56.400 0.159 0.000 0.863 132 E CB 0.699 30.447 29.700 0.081 0.000 1.060 132 E HN 0.592 nan 8.360 nan 0.000 0.402 133 c N 0.000 118.712 118.600 0.187 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.345 56.329 0.027 0.000 1.963 133 c CB 0.000 42.443 42.510 -0.112 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568