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_A 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 0.000 175.548 175.510 0.064 0.000 1.280 1 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 1 N CB 0.000 38.395 38.487 -0.154 0.000 1.341 2 L N 2.235 123.538 121.223 0.134 0.000 2.265 2 L HA -0.065 4.275 4.340 0.001 0.000 0.215 2 L C 2.127 179.091 176.870 0.157 0.000 1.117 2 L CA 1.009 55.987 54.840 0.230 0.000 0.782 2 L CB -0.082 42.097 42.059 0.200 0.000 0.914 2 L HN 0.564 nan 8.230 nan 0.000 0.441 3 L N -0.809 120.462 121.223 0.080 0.000 2.156 3 L HA -0.165 4.175 4.340 0.001 0.000 0.208 3 L C 2.667 179.575 176.870 0.064 0.000 1.095 3 L CA 1.021 55.893 54.840 0.053 0.000 0.770 3 L CB -0.403 41.675 42.059 0.032 0.000 0.914 3 L HN 0.431 nan 8.230 nan 0.000 0.439 4 Q N -0.627 119.207 119.800 0.057 0.000 2.020 4 Q HA -0.192 4.149 4.340 0.001 0.000 0.198 4 Q C 2.219 178.285 176.000 0.110 0.000 0.974 4 Q CA 1.232 57.077 55.803 0.069 0.000 0.829 4 Q CB -0.419 28.246 28.738 -0.121 0.000 0.894 4 Q HN 0.317 nan 8.270 nan 0.000 0.433 5 F N 2.770 122.738 119.950 0.031 0.000 2.126 5 F HA -0.191 4.336 4.527 0.000 0.000 0.299 5 F C 1.471 177.261 175.800 -0.016 0.000 1.096 5 F CA 1.523 59.535 58.000 0.019 0.000 1.255 5 F CB -0.616 38.444 39.000 0.102 0.000 0.997 5 F HN 0.049 nan 8.300 nan 0.000 0.479 6 N N -0.126 118.519 118.700 -0.092 0.000 2.223 6 N HA -0.184 4.557 4.740 0.001 0.000 0.185 6 N C 1.903 177.346 175.510 -0.112 0.000 1.016 6 N CA 0.977 53.901 53.050 -0.210 0.000 0.863 6 N CB -0.138 38.298 38.487 -0.084 0.000 0.983 6 N HN 0.294 nan 8.380 nan 0.000 0.429 7 K N 0.717 121.111 120.400 -0.011 0.000 2.025 7 K HA -0.038 4.283 4.320 0.001 0.000 0.207 7 K C 2.001 178.618 176.600 0.030 0.000 1.049 7 K CA 1.057 57.373 56.287 0.048 0.000 0.933 7 K CB 0.027 32.622 32.500 0.158 0.000 0.714 7 K HN 0.163 nan 8.250 nan 0.000 0.438 8 M N 0.531 120.134 119.600 0.004 0.000 2.080 8 M HA -0.211 4.269 4.480 0.001 0.000 0.260 8 M C 2.165 178.441 176.300 -0.041 0.000 1.068 8 M CA 1.647 56.947 55.300 0.000 0.000 1.109 8 M CB -0.514 32.090 32.600 0.007 0.000 1.342 8 M HN 0.143 nan 8.290 nan 0.000 0.405 9 I N -0.179 120.297 120.570 -0.157 0.000 2.194 9 I HA -0.252 3.918 4.170 0.001 0.000 0.246 9 I C 1.684 177.717 176.117 -0.140 0.000 1.093 9 I CA 0.880 62.032 61.300 -0.247 0.000 1.355 9 I CB -0.539 37.151 38.000 -0.517 0.000 1.046 9 I HN 0.194 nan 8.210 nan 0.000 0.413 13 E N -0.124 120.072 120.200 -0.007 0.000 2.201 13 E HA 0.066 4.416 4.350 0.001 0.000 0.193 13 E C 1.751 178.341 176.600 -0.016 0.000 0.957 13 E CA 1.712 58.107 56.400 -0.007 0.000 0.858 13 E CB 0.380 30.075 29.700 -0.009 0.000 0.816 13 E HN 0.295 nan 8.360 nan 0.000 0.475 14 T N -3.181 111.352 114.554 -0.035 0.000 2.990 14 T HA 0.279 4.630 4.350 0.001 0.000 0.250 14 T C 1.556 176.204 174.700 -0.088 0.000 1.041 14 T CA 0.801 62.873 62.100 -0.047 0.000 1.010 14 T CB 0.548 69.398 68.868 -0.030 0.000 1.003 14 T HN 0.197 nan 8.240 nan 0.000 0.499 15 G N 1.082 109.836 108.800 -0.075 0.000 2.155 15 G HA2 -0.267 3.694 3.960 0.001 0.000 0.257 15 G HA3 -0.267 3.694 3.960 0.001 0.000 0.257 15 G C -0.000 174.810 174.900 -0.150 0.000 0.983 15 G CA 0.696 45.743 45.100 -0.089 0.000 0.676 15 G HN 0.759 nan 8.290 nan 0.000 0.528 16 K N -0.406 119.890 120.400 -0.174 0.000 2.280 16 K HA 0.656 4.976 4.320 0.001 0.000 0.234 16 K C -0.267 176.295 176.600 -0.063 0.000 1.028 16 K CA -0.785 55.323 56.287 -0.300 0.000 0.882 16 K CB 0.590 32.789 32.500 -0.502 0.000 1.194 16 K HN 0.171 nan 8.250 nan 0.000 0.458 17 N N 0.243 118.992 118.700 0.082 0.000 2.342 17 N HA 0.310 5.051 4.740 0.001 0.000 0.293 17 N C -0.018 175.622 175.510 0.218 0.000 1.026 17 N CA -0.309 52.838 53.050 0.162 0.000 0.857 17 N CB 1.815 40.407 38.487 0.176 0.000 1.256 17 N HN 0.626 nan 8.380 nan 0.000 0.484 18 A N 2.210 125.090 122.820 0.100 0.000 1.894 18 A HA -0.162 4.159 4.320 0.001 0.000 0.220 18 A C 0.602 178.194 177.584 0.012 0.000 1.237 18 A CA 1.286 53.353 52.037 0.051 0.000 0.660 18 A CB -0.764 18.177 19.000 -0.098 0.000 0.835 18 A HN 0.694 nan 8.150 nan 0.000 0.461 19 I N 0.565 121.130 120.570 -0.008 0.000 2.321 19 I HA 0.217 4.387 4.170 0.001 0.000 0.291 19 I C -1.283 174.836 176.117 0.003 0.000 0.998 19 I CA -1.770 59.504 61.300 -0.045 0.000 1.227 19 I CB 2.098 40.086 38.000 -0.021 0.000 1.368 19 I HN 0.187 nan 8.210 nan 0.000 0.466 20 P HA 0.005 nan 4.420 nan 0.000 0.218 20 P C 1.647 178.769 177.300 -0.297 0.000 1.151 20 P CA 0.839 63.873 63.100 -0.111 0.000 0.850 20 P CB 0.120 31.858 31.700 0.062 0.000 0.801 21 F N -0.792 119.028 119.950 -0.217 0.000 2.161 21 F HA -0.228 4.300 4.527 0.001 0.000 0.296 21 F C 1.561 176.883 175.800 -0.798 0.000 1.037 21 F CA 1.738 59.461 58.000 -0.462 0.000 1.309 21 F CB -1.357 37.242 39.000 -0.669 0.000 1.065 21 F HN 0.025 nan 8.300 nan 0.000 0.506 22 Y N -3.462 116.815 120.300 -0.038 0.000 2.459 22 Y HA 0.488 5.039 4.550 0.001 0.000 0.271 22 Y C 1.803 177.555 175.900 -0.247 0.000 1.063 22 Y CA -0.212 57.770 58.100 -0.196 0.000 1.216 22 Y CB -0.880 37.297 38.460 -0.471 0.000 1.335 22 Y HN -0.105 nan 8.280 nan 0.000 0.550 23 A N 1.110 123.742 122.820 -0.314 0.000 1.915 23 A HA -0.165 4.156 4.320 0.001 0.000 0.220 23 A C 0.079 177.186 177.584 -0.796 0.000 1.198 23 A CA 1.837 53.439 52.037 -0.724 0.000 0.647 23 A CB -1.021 17.212 19.000 -1.277 0.000 0.825 23 A HN 0.294 nan 8.150 nan 0.000 0.456 24 F N -3.835 116.154 119.950 0.065 0.000 2.617 24 F HA 0.661 5.189 4.527 0.001 0.000 0.325 24 F C -0.795 175.030 175.800 0.042 0.000 1.179 24 F CA -1.297 56.755 58.000 0.086 0.000 0.965 24 F CB 0.591 39.662 39.000 0.119 0.000 1.232 24 F HN 0.106 nan 8.300 nan 0.000 0.461 25 Y N 1.180 121.549 120.300 0.116 0.000 2.544 25 Y HA 0.616 5.166 4.550 0.001 0.000 0.342 25 Y C 0.676 176.573 175.900 -0.005 0.000 1.062 25 Y CA -0.194 57.912 58.100 0.011 0.000 1.023 25 Y CB 2.077 40.505 38.460 -0.052 0.000 1.308 25 Y HN 0.996 nan 8.280 nan 0.000 0.457 26 G N 1.799 110.414 108.800 -0.307 0.000 2.661 26 G HA2 -0.356 3.605 3.960 0.001 0.000 0.327 26 G HA3 -0.356 3.605 3.960 0.001 0.000 0.327 26 G C 0.530 175.335 174.900 -0.159 0.000 1.320 26 G CA 0.769 45.604 45.100 -0.441 0.000 0.997 26 G HN 1.100 nan 8.290 nan 0.000 0.543 27 c N -1.513 117.026 118.600 -0.102 0.000 3.243 27 c HA 0.582 5.153 4.570 0.001 0.000 0.286 27 c C 1.343 175.246 174.090 -0.312 0.000 1.373 27 c CA 0.262 56.505 56.329 -0.144 0.000 1.749 27 c CB -0.903 41.470 42.510 -0.229 0.000 2.313 27 c HN 0.512 nan 8.230 nan 0.000 0.644 28 Y N -0.938 119.443 120.300 0.135 0.000 2.452 28 Y HA 0.253 4.803 4.550 0.001 0.000 0.262 28 Y C 1.656 177.684 175.900 0.214 0.000 1.089 28 Y CA -0.369 57.843 58.100 0.187 0.000 1.262 28 Y CB -0.214 38.387 38.460 0.235 0.000 1.236 28 Y HN 0.137 nan 8.280 nan 0.000 0.512 29 c N 1.678 120.493 118.600 0.358 0.000 2.679 29 c HA 0.483 5.053 4.570 0.001 0.000 0.417 29 c C 1.359 175.592 174.090 0.239 0.000 1.302 29 c CA 0.541 57.057 56.329 0.311 0.000 1.973 29 c CB -0.689 42.002 42.510 0.301 0.000 2.715 29 c HN 0.844 nan 8.230 nan 0.000 0.628 30 G N 1.843 110.762 108.800 0.197 0.000 2.750 30 G HA2 0.206 4.166 3.960 0.001 0.000 0.228 30 G HA3 0.206 4.166 3.960 0.001 0.000 0.228 30 G C 0.303 175.319 174.900 0.194 0.000 1.367 30 G CA -0.228 44.962 45.100 0.151 0.000 0.871 30 G HN 1.928 nan 8.290 nan 0.000 0.560 31 G N 0.672 109.582 108.800 0.182 0.000 2.641 31 G HA2 0.418 4.379 3.960 0.001 0.000 0.293 31 G HA3 0.418 4.379 3.960 0.001 0.000 0.293 31 G C 2.024 177.017 174.900 0.155 0.000 0.541 31 G CA 1.627 46.828 45.100 0.168 0.000 1.196 31 G HN 2.596 nan 8.290 nan 0.000 0.237 32 G N 2.371 111.273 108.800 0.169 0.000 2.700 32 G HA2 0.246 4.207 3.960 0.001 0.000 0.350 32 G HA3 0.246 4.207 3.960 0.001 0.000 0.350 32 G C 1.269 176.259 174.900 0.151 0.000 1.250 32 G CA 1.437 46.640 45.100 0.172 0.000 0.978 32 G HN 2.854 nan 8.290 nan 0.000 0.551 33 G N -1.869 106.961 108.800 0.050 0.000 2.384 33 G HA2 0.402 4.362 3.960 0.001 0.000 0.668 33 G HA3 0.402 4.362 3.960 0.001 0.000 0.668 33 G C -0.829 173.898 174.900 -0.289 0.000 1.280 33 G CA 0.573 45.568 45.100 -0.175 0.000 0.992 33 G HN 1.661 nan 8.290 nan 0.000 0.512 34 N N -1.651 116.689 118.700 -0.600 0.000 3.355 34 N HA 0.586 5.327 4.740 0.001 0.000 0.238 34 N C 0.239 175.603 175.510 -0.244 0.000 1.466 34 N CA 0.564 53.435 53.050 -0.298 0.000 0.882 34 N CB 1.600 40.078 38.487 -0.015 0.000 1.406 34 N HN 2.418 nan 8.380 nan 0.000 0.500 35 G N 1.166 109.996 108.800 0.050 0.000 2.516 35 G HA2 -0.132 3.829 3.960 0.001 0.000 0.220 35 G HA3 -0.132 3.829 3.960 0.001 0.000 0.220 35 G C -1.324 173.642 174.900 0.111 0.000 1.165 35 G CA -0.059 45.068 45.100 0.044 0.000 1.013 35 G HN 0.701 nan 8.290 nan 0.000 0.590 36 K N 1.300 121.733 120.400 0.056 0.000 2.426 36 K HA 0.637 4.957 4.320 0.001 0.000 0.254 36 K C -2.698 173.898 176.600 -0.007 0.000 0.936 36 K CA -1.780 54.495 56.287 -0.021 0.000 0.801 36 K CB 2.076 34.537 32.500 -0.065 0.000 1.139 36 K HN 0.314 nan 8.250 nan 0.000 0.424 37 P HA -0.109 nan 4.420 nan 0.000 0.263 37 P C -0.397 176.831 177.300 -0.120 0.000 1.162 37 P CA 0.206 63.279 63.100 -0.045 0.000 0.758 37 P CB 0.553 32.152 31.700 -0.169 0.000 0.773 38 K N 1.978 122.249 120.400 -0.216 0.000 2.167 38 K HA -0.020 4.300 4.320 0.001 0.000 0.203 38 K C 0.535 176.949 176.600 -0.310 0.000 1.052 38 K CA 1.295 57.300 56.287 -0.471 0.000 0.956 38 K CB 0.075 31.910 32.500 -1.108 0.000 0.735 38 K HN 0.714 nan 8.250 nan 0.000 0.451 39 D N -5.020 115.297 120.400 -0.138 0.000 2.893 39 D HA 0.089 4.730 4.640 0.001 0.000 0.346 39 D C 1.087 177.411 176.300 0.040 0.000 1.402 39 D CA -0.061 53.938 54.000 -0.002 0.000 0.815 39 D CB -0.281 40.579 40.800 0.100 0.000 1.403 39 D HN -0.068 nan 8.370 nan 0.000 0.484 40 G N -0.136 108.703 108.800 0.064 0.000 2.631 40 G HA2 -0.345 3.615 3.960 0.001 0.000 0.219 40 G HA3 -0.345 3.615 3.960 0.001 0.000 0.219 40 G C 1.245 176.185 174.900 0.067 0.000 1.214 40 G CA 2.641 47.775 45.100 0.058 0.000 0.785 40 G HN 0.579 nan 8.290 nan 0.000 0.596 41 T N 0.442 115.045 114.554 0.082 0.000 2.665 41 T HA -0.157 4.193 4.350 0.001 0.000 0.268 41 T C 2.061 176.844 174.700 0.140 0.000 1.035 41 T CA 1.669 63.833 62.100 0.106 0.000 1.151 41 T CB -0.386 68.356 68.868 -0.211 0.000 0.862 41 T HN 0.286 nan 8.240 nan 0.000 0.438 42 D N 0.524 120.991 120.400 0.111 0.000 2.144 42 D HA -0.078 4.563 4.640 0.001 0.000 0.199 42 D C 2.306 178.713 176.300 0.179 0.000 0.984 42 D CA 0.917 55.038 54.000 0.201 0.000 0.834 42 D CB -0.201 40.679 40.800 0.133 0.000 0.955 42 D HN 0.232 nan 8.370 nan 0.000 0.465 43 R N -0.550 120.008 120.500 0.097 0.000 2.120 43 R HA -0.101 4.240 4.340 0.001 0.000 0.234 43 R C 2.461 178.807 176.300 0.078 0.000 1.123 43 R CA 1.494 57.644 56.100 0.084 0.000 0.975 43 R CB -0.356 29.966 30.300 0.036 0.000 0.866 43 R HN 0.248 nan 8.270 nan 0.000 0.446 44 c N -0.915 117.688 118.600 0.006 0.000 2.436 44 c HA -0.135 4.436 4.570 0.001 0.000 0.277 44 c C 2.810 176.841 174.090 -0.099 0.000 1.241 44 c CA 0.501 56.716 56.329 -0.190 0.000 1.721 44 c CB -1.040 41.135 42.510 -0.559 0.000 2.043 44 c HN 0.661 nan 8.230 nan 0.000 0.472 45 c N 0.314 119.009 118.600 0.158 0.000 2.425 45 c HA -0.120 4.451 4.570 0.001 0.000 0.277 45 c C 2.438 176.641 174.090 0.188 0.000 1.280 45 c CA 0.934 57.433 56.329 0.283 0.000 1.744 45 c CB -1.715 41.049 42.510 0.424 0.000 1.989 45 c HN 0.661 nan 8.230 nan 0.000 0.491 46 F N 2.436 122.358 119.950 -0.045 0.000 2.046 46 F HA -0.184 4.344 4.527 0.001 0.000 0.297 46 F C 2.241 177.896 175.800 -0.243 0.000 1.123 46 F CA 2.079 59.860 58.000 -0.366 0.000 1.199 46 F CB -0.942 37.691 39.000 -0.612 0.000 0.972 46 F HN 0.084 nan 8.300 nan 0.000 0.474 47 V N 0.859 120.496 119.914 -0.462 0.000 2.332 47 V HA -0.367 3.753 4.120 0.001 0.000 0.248 47 V C 2.649 178.498 176.094 -0.409 0.000 1.055 47 V CA 2.396 64.379 62.300 -0.528 0.000 1.038 47 V CB -1.309 30.345 31.823 -0.282 0.000 0.651 47 V HN 0.577 nan 8.190 nan 0.000 0.450 48 H N 0.264 119.097 119.070 -0.396 0.000 2.321 48 H HA -0.188 4.368 4.556 0.001 0.000 0.300 48 H C 2.177 177.210 175.328 -0.490 0.000 1.087 48 H CA 1.999 57.767 56.048 -0.467 0.000 1.319 48 H CB 0.056 29.565 29.762 -0.423 0.000 1.379 48 H HN 0.421 nan 8.280 nan 0.000 0.501 49 D N 0.119 120.328 120.400 -0.319 0.000 2.123 49 D HA -0.143 4.497 4.640 0.001 0.000 0.196 49 D C 2.511 178.637 176.300 -0.290 0.000 0.992 49 D CA 1.046 54.900 54.000 -0.243 0.000 0.833 49 D CB -0.749 40.066 40.800 0.025 0.000 0.954 49 D HN 0.369 nan 8.370 nan 0.000 0.455 50 c N 0.270 118.612 118.600 -0.430 0.000 2.425 50 c HA -0.132 4.439 4.570 0.001 0.000 0.277 50 c C 3.020 176.943 174.090 -0.279 0.000 1.280 50 c CA 0.008 56.098 56.329 -0.398 0.000 1.744 50 c CB -0.961 41.177 42.510 -0.620 0.000 1.989 50 c HN 0.485 nan 8.230 nan 0.000 0.491 51 c N -0.078 118.324 118.600 -0.330 0.000 2.418 51 c HA -0.149 4.421 4.570 0.001 0.000 0.280 51 c C 2.630 176.661 174.090 -0.098 0.000 1.223 51 c CA 1.157 57.341 56.329 -0.242 0.000 1.736 51 c CB -1.504 40.814 42.510 -0.319 0.000 2.056 51 c HN 0.643 nan 8.230 nan 0.000 0.459 52 Y N 1.445 121.550 120.300 -0.326 0.000 2.114 52 Y HA -0.091 4.460 4.550 0.002 0.000 0.282 52 Y C 2.729 178.538 175.900 -0.152 0.000 1.165 52 Y CA 1.466 59.421 58.100 -0.242 0.000 1.148 52 Y CB -1.698 36.608 38.460 -0.257 0.000 0.972 52 Y HN 0.469 nan 8.280 nan 0.000 0.504 53 G N -0.204 108.615 108.800 0.031 0.000 2.513 53 G HA2 -0.331 3.629 3.960 0.001 0.000 0.219 53 G HA3 -0.331 3.629 3.960 0.001 0.000 0.219 53 G C 1.880 176.768 174.900 -0.020 0.000 1.160 53 G CA 1.165 46.264 45.100 -0.002 0.000 0.767 53 G HN 0.349 nan 8.290 nan 0.000 0.571 54 R N -0.308 120.168 120.500 -0.040 0.000 2.200 54 R HA 0.018 4.359 4.340 0.001 0.000 0.234 54 R C 0.654 176.933 176.300 -0.035 0.000 1.127 54 R CA 0.450 56.524 56.100 -0.042 0.000 0.989 54 R CB -0.288 29.978 30.300 -0.057 0.000 0.869 54 R HN 0.346 nan 8.270 nan 0.000 0.459 55 L N 1.952 123.155 121.223 -0.033 0.000 2.657 55 L HA 0.213 4.554 4.340 0.001 0.000 0.239 55 L C 0.235 177.077 176.870 -0.046 0.000 1.215 55 L CA -0.774 54.038 54.840 -0.046 0.000 1.161 55 L CB 0.315 42.333 42.059 -0.069 0.000 1.436 55 L HN -0.147 nan 8.230 nan 0.000 0.414 68 T N -0.250 114.144 114.554 -0.267 0.000 2.760 68 T HA -0.266 4.085 4.350 0.001 0.000 0.269 68 T C 1.367 175.855 174.700 -0.353 0.000 1.047 68 T CA 1.622 63.400 62.100 -0.537 0.000 1.139 68 T CB -0.055 68.132 68.868 -1.135 0.000 0.855 68 T HN 0.408 nan 8.240 nan 0.000 0.471 69 K N 1.051 121.361 120.400 -0.151 0.000 2.262 69 K HA 0.357 4.677 4.320 0.001 0.000 0.200 69 K C 2.342 178.942 176.600 0.001 0.000 1.049 69 K CA 0.631 56.915 56.287 -0.005 0.000 0.979 69 K CB -0.079 32.453 32.500 0.053 0.000 0.773 69 K HN 0.325 nan 8.250 nan 0.000 0.474 70 S N 0.393 116.076 115.700 -0.029 0.000 2.444 70 S HA 0.003 4.474 4.470 0.001 0.000 0.223 70 S C 0.160 174.737 174.600 -0.039 0.000 1.054 70 S CA -0.201 57.986 58.200 -0.023 0.000 0.947 70 S CB -0.209 62.981 63.200 -0.016 0.000 0.850 70 S HN 0.309 nan 8.310 nan 0.000 0.527 71 D N 2.435 122.810 120.400 -0.041 0.000 2.658 71 D HA -0.049 4.592 4.640 0.001 0.000 0.230 71 D C -0.303 175.959 176.300 -0.063 0.000 1.118 71 D CA 0.575 54.556 54.000 -0.032 0.000 0.848 71 D CB 0.115 40.907 40.800 -0.012 0.000 1.160 71 D HN 0.186 nan 8.370 nan 0.000 0.497 72 I N 4.278 124.802 120.570 -0.076 0.000 2.440 72 I HA 0.197 4.367 4.170 0.001 0.000 0.294 72 I C 0.067 176.138 176.117 -0.078 0.000 0.995 72 I CA -0.839 60.359 61.300 -0.170 0.000 1.306 72 I CB 0.730 38.669 38.000 -0.102 0.000 1.407 72 I HN 0.292 nan 8.210 nan 0.000 0.501 73 Y N 2.043 122.393 120.300 0.083 0.000 2.634 73 Y HA 0.676 5.227 4.550 0.001 0.000 0.340 73 Y C -0.325 175.662 175.900 0.145 0.000 1.058 73 Y CA -2.036 56.117 58.100 0.088 0.000 1.081 73 Y CB 0.436 38.938 38.460 0.070 0.000 1.295 73 Y HN 0.505 nan 8.280 nan 0.000 0.487 74 S N 1.494 117.440 115.700 0.409 0.000 2.480 74 S HA 0.696 5.166 4.470 0.001 0.000 0.286 74 S C -1.217 173.613 174.600 0.384 0.000 1.180 74 S CA -0.557 57.817 58.200 0.290 0.000 1.075 74 S CB 0.260 63.545 63.200 0.142 0.000 0.996 74 S HN 0.944 nan 8.310 nan 0.000 0.487 75 Y N -0.645 119.771 120.300 0.193 0.000 2.638 75 Y HA 0.842 5.393 4.550 0.001 0.000 0.335 75 Y C -0.664 175.296 175.900 0.100 0.000 1.155 75 Y CA -0.976 57.205 58.100 0.135 0.000 1.046 75 Y CB 0.807 39.378 38.460 0.186 0.000 1.303 75 Y HN 0.571 nan 8.280 nan 0.000 0.460 76 S N 0.638 116.377 115.700 0.065 0.000 2.874 76 S HA 0.793 5.263 4.470 0.001 0.000 0.318 76 S C -1.720 172.944 174.600 0.106 0.000 1.109 76 S CA -0.858 57.309 58.200 -0.055 0.000 0.878 76 S CB 1.602 64.811 63.200 0.015 0.000 1.307 76 S HN 0.711 nan 8.310 nan 0.000 0.592 77 L N 1.709 122.978 121.223 0.076 0.000 2.408 77 L HA 0.348 4.688 4.340 0.001 0.000 0.260 77 L C -0.968 175.959 176.870 0.096 0.000 1.305 77 L CA 0.001 54.915 54.840 0.124 0.000 0.850 77 L CB 0.756 42.905 42.059 0.150 0.000 1.004 77 L HN 0.443 nan 8.230 nan 0.000 0.506 78 K N 1.202 121.671 120.400 0.116 0.000 2.172 78 K HA 0.370 4.691 4.320 0.001 0.000 0.276 78 K C 0.333 176.997 176.600 0.108 0.000 1.013 78 K CA -0.215 56.125 56.287 0.090 0.000 0.913 78 K CB 0.964 33.508 32.500 0.074 0.000 1.055 78 K HN 0.285 nan 8.250 nan 0.000 0.461 79 E N 2.520 122.763 120.200 0.073 0.000 2.122 79 E HA -0.264 4.086 4.350 0.001 0.000 0.198 79 E C 0.617 177.277 176.600 0.099 0.000 1.352 79 E CA 1.301 57.742 56.400 0.068 0.000 0.705 79 E CB -1.546 28.183 29.700 0.049 0.000 1.084 79 E HN 1.014 nan 8.360 nan 0.000 0.337 80 G N -0.580 108.277 108.800 0.096 0.000 2.196 80 G HA2 -0.398 3.562 3.960 0.001 0.000 0.268 80 G HA3 -0.398 3.562 3.960 0.001 0.000 0.268 80 G C -0.137 174.840 174.900 0.127 0.000 0.975 80 G CA 0.582 45.739 45.100 0.094 0.000 0.648 80 G HN 0.536 nan 8.290 nan 0.000 0.538 81 Y N 0.929 121.248 120.300 0.032 0.000 2.353 81 Y HA 0.632 5.182 4.550 0.001 0.000 0.340 81 Y C 0.640 176.572 175.900 0.052 0.000 0.972 81 Y CA -1.361 56.758 58.100 0.030 0.000 1.157 81 Y CB 0.551 39.022 38.460 0.018 0.000 1.157 81 Y HN 0.154 nan 8.280 nan 0.000 0.495 82 I N 6.762 127.142 120.570 -0.316 0.000 2.379 82 I HA 0.113 4.284 4.170 0.001 0.000 0.290 82 I C -0.003 176.020 176.117 -0.157 0.000 1.063 82 I CA 0.224 61.438 61.300 -0.143 0.000 1.351 82 I CB 0.495 38.406 38.000 -0.148 0.000 1.410 82 I HN 0.602 nan 8.210 nan 0.000 0.505 83 T N 5.288 119.895 114.554 0.088 0.000 2.829 83 T HA 0.318 4.668 4.350 0.001 0.000 0.282 83 T C -0.407 174.361 174.700 0.114 0.000 0.990 83 T CA -0.387 61.785 62.100 0.121 0.000 1.028 83 T CB 0.979 69.946 68.868 0.165 0.000 0.951 83 T HN 0.512 nan 8.240 nan 0.000 0.460 84 c N 3.456 122.090 118.600 0.056 0.000 2.264 84 c HA 0.714 5.285 4.570 0.001 0.000 0.324 84 c C 1.567 175.690 174.090 0.055 0.000 1.267 84 c CA -0.811 55.540 56.329 0.037 0.000 1.618 84 c CB -0.210 42.258 42.510 -0.071 0.000 2.278 84 c HN 1.118 nan 8.230 nan 0.000 0.499 85 G N 2.858 111.710 108.800 0.087 0.000 2.486 85 G HA2 0.355 4.315 3.960 0.001 0.000 0.272 85 G HA3 0.355 4.315 3.960 0.001 0.000 0.272 85 G C -0.066 174.865 174.900 0.052 0.000 1.426 85 G CA -0.270 44.872 45.100 0.069 0.000 1.058 85 G HN 0.836 nan 8.290 nan 0.000 0.531 89 T N -0.650 113.922 114.554 0.029 0.000 2.940 89 T HA 0.413 4.763 4.350 0.001 0.000 0.288 89 T C 1.137 175.839 174.700 0.005 0.000 1.033 89 T CA 0.061 62.169 62.100 0.014 0.000 1.033 89 T CB 2.121 70.997 68.868 0.013 0.000 1.079 89 T HN 0.593 nan 8.240 nan 0.000 0.496 90 N N -0.035 118.662 118.700 -0.005 0.000 2.049 90 N HA -0.233 4.508 4.740 0.001 0.000 0.198 90 N C 1.575 177.072 175.510 -0.021 0.000 1.030 90 N CA 2.055 55.096 53.050 -0.015 0.000 0.870 90 N CB -0.336 38.141 38.487 -0.017 0.000 1.045 90 N HN 0.693 nan 8.380 nan 0.000 0.434 91 c N 0.666 119.255 118.600 -0.018 0.000 2.432 91 c HA -0.056 4.514 4.570 0.001 0.000 0.277 91 c C 2.645 176.731 174.090 -0.007 0.000 1.249 91 c CA 0.609 56.922 56.329 -0.026 0.000 1.725 91 c CB -1.210 41.284 42.510 -0.027 0.000 2.028 91 c HN 0.570 nan 8.230 nan 0.000 0.477 92 E N 0.316 120.532 120.200 0.028 0.000 2.072 92 E HA -0.189 4.161 4.350 0.001 0.000 0.191 92 E C 2.075 178.700 176.600 0.041 0.000 0.985 92 E CA 1.222 57.678 56.400 0.095 0.000 0.801 92 E CB -0.058 29.713 29.700 0.119 0.000 0.750 92 E HN 0.628 nan 8.360 nan 0.000 0.452 93 E N 0.051 120.249 120.200 -0.004 0.000 2.028 93 E HA -0.203 4.148 4.350 0.001 0.000 0.191 93 E C 2.195 178.734 176.600 -0.101 0.000 0.988 93 E CA 0.871 57.239 56.400 -0.053 0.000 0.799 93 E CB 0.071 29.753 29.700 -0.029 0.000 0.755 93 E HN 0.069 nan 8.360 nan 0.000 0.447 94 Q N 0.585 120.342 119.800 -0.072 0.000 1.998 94 Q HA -0.210 4.130 4.340 0.001 0.000 0.209 94 Q C 2.324 178.263 176.000 -0.101 0.000 1.002 94 Q CA 1.518 57.273 55.803 -0.080 0.000 0.858 94 Q CB -0.633 28.069 28.738 -0.060 0.000 0.932 94 Q HN 0.397 nan 8.270 nan 0.000 0.416 95 I N -0.176 120.342 120.570 -0.086 0.000 2.185 95 I HA -0.373 3.798 4.170 0.001 0.000 0.246 95 I C 2.735 178.728 176.117 -0.207 0.000 1.088 95 I CA 1.200 62.465 61.300 -0.060 0.000 1.347 95 I CB -0.598 37.405 38.000 0.005 0.000 1.041 95 I HN 0.290 nan 8.210 nan 0.000 0.415 96 c N 1.649 119.936 118.600 -0.520 0.000 2.413 96 c HA -0.195 4.375 4.570 0.001 0.000 0.277 96 c C 2.716 176.531 174.090 -0.457 0.000 1.228 96 c CA 1.600 57.367 56.329 -0.936 0.000 1.731 96 c CB -1.063 40.925 42.510 -0.870 0.000 2.042 96 c HN 0.497 nan 8.230 nan 0.000 0.468 97 E N -0.603 119.425 120.200 -0.287 0.000 2.209 97 E HA -0.223 4.128 4.350 0.001 0.000 0.196 97 E C 2.179 178.666 176.600 -0.187 0.000 0.993 97 E CA 1.684 57.963 56.400 -0.202 0.000 0.819 97 E CB -0.238 29.377 29.700 -0.142 0.000 0.745 97 E HN 0.750 nan 8.360 nan 0.000 0.477 98 c N 0.970 119.473 118.600 -0.162 0.000 2.476 98 c HA -0.067 4.504 4.570 0.001 0.000 0.278 98 c C 2.186 176.155 174.090 -0.201 0.000 1.274 98 c CA 0.348 56.586 56.329 -0.150 0.000 1.713 98 c CB -0.612 41.836 42.510 -0.104 0.000 2.039 98 c HN 0.432 nan 8.230 nan 0.000 0.484 99 D N 1.005 121.245 120.400 -0.266 0.000 2.092 99 D HA -0.150 4.491 4.640 0.001 0.000 0.193 99 D C 2.334 178.429 176.300 -0.341 0.000 0.994 99 D CA 1.389 55.071 54.000 -0.532 0.000 0.828 99 D CB -0.530 40.088 40.800 -0.304 0.000 0.963 99 D HN 0.622 nan 8.370 nan 0.000 0.450 100 R N 0.775 121.122 120.500 -0.255 0.000 2.096 100 R HA -0.062 4.278 4.340 0.001 0.000 0.235 100 R C 2.060 178.239 176.300 -0.202 0.000 1.127 100 R CA 1.120 57.100 56.100 -0.200 0.000 0.968 100 R CB -0.909 29.253 30.300 -0.230 0.000 0.861 100 R HN 0.066 nan 8.270 nan 0.000 0.440 101 V N 1.724 121.505 119.914 -0.221 0.000 2.469 101 V HA -0.243 3.878 4.120 0.001 0.000 0.251 101 V C 2.729 178.660 176.094 -0.272 0.000 1.064 101 V CA 1.948 64.119 62.300 -0.215 0.000 1.066 101 V CB -0.675 31.031 31.823 -0.196 0.000 0.667 101 V HN 0.594 nan 8.190 nan 0.000 0.461 102 A N 0.073 122.692 122.820 -0.334 0.000 1.840 102 A HA -0.009 4.311 4.320 0.001 0.000 0.214 102 A C 2.500 179.803 177.584 -0.469 0.000 1.198 102 A CA 1.790 53.508 52.037 -0.531 0.000 0.608 102 A CB -1.075 17.574 19.000 -0.585 0.000 0.839 102 A HN 0.551 nan 8.150 nan 0.000 0.443 103 A N -0.120 122.689 122.820 -0.018 0.000 1.940 103 A HA -0.316 4.005 4.320 0.001 0.000 0.221 103 A C 1.981 179.533 177.584 -0.054 0.000 1.190 103 A CA 2.692 54.779 52.037 0.082 0.000 0.647 103 A CB -0.624 18.430 19.000 0.089 0.000 0.821 103 A HN 0.616 nan 8.150 nan 0.000 0.457 104 E N -0.729 119.395 120.200 -0.127 0.000 2.072 104 E HA -0.143 4.207 4.350 0.001 0.000 0.190 104 E C 1.965 178.482 176.600 -0.138 0.000 0.982 104 E CA 1.234 57.566 56.400 -0.113 0.000 0.803 104 E CB -0.862 28.763 29.700 -0.125 0.000 0.755 104 E HN 0.532 nan 8.360 nan 0.000 0.453 105 c N -0.087 118.358 118.600 -0.259 0.000 2.413 105 c HA -0.135 4.436 4.570 0.001 0.000 0.276 105 c C 2.325 176.293 174.090 -0.204 0.000 1.248 105 c CA 0.958 57.120 56.329 -0.279 0.000 1.742 105 c CB -1.568 40.682 42.510 -0.433 0.000 2.017 105 c HN 0.494 nan 8.230 nan 0.000 0.481 106 F N 1.092 120.967 119.950 -0.125 0.000 2.134 106 F HA 0.001 4.528 4.527 0.001 0.000 0.299 106 F C 2.623 178.380 175.800 -0.072 0.000 1.097 106 F CA 1.766 59.678 58.000 -0.147 0.000 1.264 106 F CB -1.096 37.670 39.000 -0.389 0.000 1.001 106 F HN 0.239 nan 8.300 nan 0.000 0.479 107 R N 0.452 121.007 120.500 0.092 0.000 2.120 107 R HA -0.137 4.204 4.340 0.001 0.000 0.234 107 R C 2.107 178.432 176.300 0.041 0.000 1.123 107 R CA 1.265 57.395 56.100 0.049 0.000 0.975 107 R CB -0.137 30.171 30.300 0.014 0.000 0.866 107 R HN 0.118 nan 8.270 nan 0.000 0.446 108 R N -0.230 120.283 120.500 0.022 0.000 2.276 108 R HA 0.087 4.427 4.340 0.001 0.000 0.203 108 R C 1.091 177.416 176.300 0.042 0.000 1.017 108 R CA 0.747 56.858 56.100 0.018 0.000 1.010 108 R CB 0.161 30.455 30.300 -0.010 0.000 0.900 108 R HN 0.277 nan 8.270 nan 0.000 0.469 109 N N -0.654 118.092 118.700 0.077 0.000 2.197 109 N HA 0.004 4.744 4.740 0.001 0.000 0.201 109 N C 0.898 176.496 175.510 0.147 0.000 1.148 109 N CA -0.000 53.115 53.050 0.108 0.000 0.883 109 N CB 0.445 39.008 38.487 0.127 0.000 1.012 109 N HN 0.042 nan 8.380 nan 0.000 0.507 110 L N 2.403 123.710 121.223 0.140 0.000 2.085 110 L HA -0.247 4.094 4.340 0.001 0.000 0.218 110 L C 1.474 178.420 176.870 0.126 0.000 1.080 110 L CA 1.980 56.898 54.840 0.130 0.000 0.776 110 L CB -1.378 40.714 42.059 0.055 0.000 0.891 110 L HN 0.339 nan 8.230 nan 0.000 0.437 111 D N -2.595 117.863 120.400 0.096 0.000 2.384 111 D HA -0.129 4.512 4.640 0.001 0.000 0.222 111 D C 1.227 177.594 176.300 0.111 0.000 0.976 111 D CA 1.178 55.228 54.000 0.085 0.000 0.915 111 D CB -0.399 40.438 40.800 0.062 0.000 0.896 111 D HN 0.481 nan 8.370 nan 0.000 0.523 112 T N -5.063 109.582 114.554 0.152 0.000 3.332 112 T HA 0.096 4.446 4.350 0.001 0.000 0.304 112 T C -0.046 174.799 174.700 0.241 0.000 0.971 112 T CA -0.852 61.347 62.100 0.165 0.000 0.954 112 T CB -1.068 67.879 68.868 0.131 0.000 1.175 112 T HN 0.161 nan 8.240 nan 0.000 0.519 113 Y N 3.043 123.427 120.300 0.139 0.000 2.712 113 Y HA 0.374 4.924 4.550 0.001 0.000 0.333 113 Y C 0.225 176.270 175.900 0.243 0.000 1.225 113 Y CA -0.215 58.004 58.100 0.199 0.000 1.499 113 Y CB 0.406 38.935 38.460 0.116 0.000 1.288 113 Y HN 0.341 nan 8.280 nan 0.000 0.575 114 N N 4.901 123.721 118.700 0.200 0.000 2.518 114 N HA 0.218 4.959 4.740 0.001 0.000 0.254 114 N C 0.192 175.713 175.510 0.019 0.000 0.979 114 N CA -0.559 52.557 53.050 0.110 0.000 0.930 114 N CB 0.507 38.980 38.487 -0.023 0.000 1.152 114 N HN 0.655 nan 8.380 nan 0.000 0.505 115 N N 2.486 121.298 118.700 0.187 0.000 2.094 115 N HA -0.151 4.589 4.740 0.001 0.000 0.191 115 N C 1.601 177.105 175.510 -0.011 0.000 1.023 115 N CA 1.556 54.718 53.050 0.187 0.000 0.857 115 N CB -0.426 38.168 38.487 0.179 0.000 1.013 115 N HN 0.746 nan 8.380 nan 0.000 0.426 116 G N -0.580 108.154 108.800 -0.110 0.000 2.499 116 G HA2 -0.244 3.716 3.960 0.001 0.000 0.221 116 G HA3 -0.244 3.716 3.960 0.001 0.000 0.221 116 G C 0.912 175.711 174.900 -0.169 0.000 1.109 116 G CA 0.561 45.561 45.100 -0.167 0.000 0.749 116 G HN 0.336 nan 8.290 nan 0.000 0.568 117 Y N -0.479 119.643 120.300 -0.296 0.000 2.511 117 Y HA 0.394 4.945 4.550 0.001 0.000 0.279 117 Y C 1.645 177.138 175.900 -0.679 0.000 1.157 117 Y CA -1.020 56.745 58.100 -0.559 0.000 1.300 117 Y CB -0.107 37.687 38.460 -1.110 0.000 1.052 117 Y HN 0.075 nan 8.280 nan 0.000 0.529 118 M N 0.070 119.444 119.600 -0.376 0.000 2.228 118 M HA 0.077 4.558 4.480 0.001 0.000 0.351 118 M C -0.384 175.750 176.300 -0.277 0.000 1.233 118 M CA 0.209 55.232 55.300 -0.462 0.000 1.129 118 M CB -0.001 32.303 32.600 -0.493 0.000 1.604 118 M HN 0.349 nan 8.290 nan 0.000 0.457 119 F N 2.393 122.417 119.950 0.123 0.000 3.091 119 F HA -0.286 4.241 4.527 0.001 0.000 0.288 119 F C -0.532 175.280 175.800 0.020 0.000 0.907 119 F CA 0.446 58.448 58.000 0.003 0.000 1.028 119 F CB -3.122 35.817 39.000 -0.101 0.000 1.022 119 F HN 0.565 nan 8.300 nan 0.000 0.665 120 Y N 2.947 123.268 120.300 0.035 0.000 2.531 120 Y HA 0.373 4.923 4.550 0.001 0.000 0.347 120 Y C 1.157 177.069 175.900 0.019 0.000 1.024 120 Y CA -0.864 57.251 58.100 0.024 0.000 1.306 120 Y CB 0.282 38.743 38.460 0.000 0.000 1.149 120 Y HN 0.075 nan 8.280 nan 0.000 0.527 121 R N 4.842 125.185 120.500 -0.261 0.000 2.566 121 R HA -0.133 4.207 4.340 0.001 0.000 0.273 121 R C -0.263 175.975 176.300 -0.102 0.000 0.981 121 R CA 0.768 56.754 56.100 -0.191 0.000 1.091 121 R CB 0.182 30.335 30.300 -0.245 0.000 0.924 121 R HN 0.841 nan 8.270 nan 0.000 0.411 125 K N 1.173 121.536 120.400 -0.061 0.000 2.442 125 K HA 0.180 4.501 4.320 0.001 0.000 0.198 125 K C 0.033 176.721 176.600 0.147 0.000 1.042 125 K CA 0.988 57.264 56.287 -0.018 0.000 0.958 125 K CB -0.428 31.919 32.500 -0.255 0.000 0.766 125 K HN 0.446 nan 8.250 nan 0.000 0.474 126 c N 3.351 122.043 118.600 0.153 0.000 3.305 126 c HA 0.074 4.645 4.570 0.001 0.000 0.566 126 c C 1.000 175.120 174.090 0.050 0.000 1.178 126 c CA -0.656 55.744 56.329 0.119 0.000 1.317 126 c CB -2.180 40.369 42.510 0.064 0.000 1.634 126 c HN 0.297 nan 8.230 nan 0.000 0.643 127 T N -0.389 114.196 114.554 0.052 0.000 3.766 127 T HA 0.375 4.725 4.350 0.001 0.000 0.327 127 T C -0.121 174.595 174.700 0.026 0.000 1.595 127 T CA -0.063 62.055 62.100 0.030 0.000 1.204 127 T CB 0.049 68.932 68.868 0.025 0.000 1.245 127 T HN 0.655 nan 8.240 nan 0.000 0.875 128 E N 0.768 120.980 120.200 0.020 0.000 2.446 128 E HA 0.328 4.679 4.350 0.001 0.000 0.276 128 E C -0.978 175.630 176.600 0.013 0.000 0.969 128 E CA -1.088 55.320 56.400 0.013 0.000 0.800 128 E CB 0.844 30.548 29.700 0.006 0.000 1.341 128 E HN 0.316 nan 8.360 nan 0.000 0.460 129 T N 1.066 115.625 114.554 0.008 0.000 2.738 129 T HA 0.190 4.540 4.350 0.001 0.000 0.293 129 T C 0.286 174.995 174.700 0.014 0.000 0.913 129 T CA -0.326 61.781 62.100 0.012 0.000 1.103 129 T CB 0.019 68.891 68.868 0.007 0.000 0.880 129 T HN 0.314 nan 8.240 nan 0.000 0.526 130 S N 3.236 118.959 115.700 0.038 0.000 2.642 130 S HA -0.048 4.423 4.470 0.001 0.000 0.308 130 S C 0.619 175.237 174.600 0.030 0.000 1.255 130 S CA -0.204 58.040 58.200 0.073 0.000 1.057 130 S CB 0.108 63.375 63.200 0.113 0.000 0.785 130 S HN 0.810 nan 8.310 nan 0.000 0.500 131 E N 1.552 121.718 120.200 -0.056 0.000 2.373 131 E HA 0.126 4.476 4.350 0.001 0.000 0.267 131 E C -0.091 176.522 176.600 0.022 0.000 1.032 131 E CA -0.292 56.000 56.400 -0.180 0.000 0.889 131 E CB 0.575 29.878 29.700 -0.662 0.000 0.984 131 E HN 0.552 nan 8.360 nan 0.000 0.425 132 E N 2.363 122.613 120.200 0.084 0.000 2.313 132 E HA 0.205 4.556 4.350 0.001 0.000 0.272 132 E C -0.880 175.892 176.600 0.286 0.000 1.038 132 E CA -0.614 55.882 56.400 0.161 0.000 0.863 132 E CB 0.705 30.454 29.700 0.082 0.000 1.060 132 E HN 0.591 nan 8.360 nan 0.000 0.402 133 c N 0.000 118.710 118.600 0.184 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.342 56.329 0.022 0.000 1.963 133 c CB 0.000 42.441 42.510 -0.115 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568