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 1csw_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG MKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.736 174.700 0.060 0.000 1.109 -5 T CA 0.000 62.136 62.100 0.060 0.000 1.349 -5 T CB 0.000 68.896 68.868 0.046 0.000 0.612 -4 E N 0.590 120.848 120.200 0.098 0.000 2.887 -4 E HA 0.434 4.801 4.350 0.028 0.000 0.206 -4 E C -1.074 175.613 176.600 0.145 0.000 0.983 -4 E CA -0.579 55.875 56.400 0.089 0.000 1.141 -4 E CB 0.867 30.616 29.700 0.082 0.000 1.061 -4 E HN 0.516 nan 8.360 nan 0.000 0.468 -3 F N 2.099 122.056 119.950 0.012 0.000 2.499 -3 F HA 0.440 4.981 4.527 0.024 0.000 0.333 -3 F C -1.007 174.791 175.800 -0.004 0.000 1.138 -3 F CA -0.745 57.260 58.000 0.008 0.000 0.945 -3 F CB 1.001 40.005 39.000 0.007 0.000 1.181 -3 F HN -0.339 nan 8.300 nan 0.000 0.435 -2 K N 5.128 124.963 120.400 -0.943 0.000 2.259 -2 K HA 0.760 5.097 4.320 0.028 0.000 0.252 -2 K C -0.172 175.779 176.600 -1.080 0.000 0.936 -2 K CA -1.011 54.788 56.287 -0.813 0.000 0.810 -2 K CB 2.055 34.341 32.500 -0.356 0.000 1.143 -2 K HN 0.771 nan 8.250 nan 0.000 0.427 2 S N 0.396 116.122 115.700 0.043 0.000 2.410 2 S HA 0.545 5.032 4.470 0.028 0.000 0.304 2 S C 1.445 176.097 174.600 0.087 0.000 1.095 2 S CA 0.705 58.936 58.200 0.051 0.000 1.089 2 S CB 0.840 64.063 63.200 0.038 0.000 0.968 2 S HN 1.594 nan 8.310 nan 0.000 0.480 3 A N 6.174 129.051 122.820 0.095 0.000 1.940 3 A HA -0.081 4.256 4.320 0.028 0.000 0.219 3 A C 2.103 179.789 177.584 0.170 0.000 1.176 3 A CA 1.382 53.513 52.037 0.157 0.000 0.631 3 A CB -0.375 18.697 19.000 0.121 0.000 0.814 3 A HN 0.883 nan 8.150 nan 0.000 0.446 4 K N -0.468 119.989 120.400 0.096 0.000 2.025 4 K HA -0.169 4.168 4.320 0.028 0.000 0.207 4 K C 2.184 178.798 176.600 0.024 0.000 1.049 4 K CA 1.620 57.943 56.287 0.059 0.000 0.933 4 K CB -0.161 32.362 32.500 0.039 0.000 0.714 4 K HN 0.389 nan 8.250 nan 0.000 0.438 5 K N 0.959 121.380 120.400 0.034 0.000 2.026 5 K HA -0.116 4.222 4.320 0.028 0.000 0.208 5 K C 2.106 178.714 176.600 0.012 0.000 1.048 5 K CA 1.704 58.004 56.287 0.022 0.000 0.929 5 K CB -0.641 31.880 32.500 0.034 0.000 0.713 5 K HN 0.213 nan 8.250 nan 0.000 0.439 6 G N -0.095 108.736 108.800 0.051 0.000 2.422 6 G HA2 -0.250 3.727 3.960 0.028 0.000 0.218 6 G HA3 -0.250 3.727 3.960 0.028 0.000 0.218 6 G C 1.610 176.398 174.900 -0.186 0.000 1.146 6 G CA 0.947 46.091 45.100 0.073 0.000 0.769 6 G HN 0.450 nan 8.290 nan 0.000 0.547 7 A N 0.849 123.447 122.820 -0.369 0.000 1.883 7 A HA -0.098 4.240 4.320 0.028 0.000 0.217 7 A C 2.672 180.001 177.584 -0.424 0.000 1.186 7 A CA 2.959 54.441 52.037 -0.926 0.000 0.624 7 A CB -1.158 17.606 19.000 -0.393 0.000 0.822 7 A HN 0.594 nan 8.150 nan 0.000 0.444 8 T N -2.191 112.253 114.554 -0.183 0.000 2.985 8 T HA 0.059 4.426 4.350 0.028 0.000 0.266 8 T C 1.819 176.490 174.700 -0.049 0.000 1.076 8 T CA 1.147 63.199 62.100 -0.081 0.000 1.135 8 T CB -0.455 68.389 68.868 -0.040 0.000 0.890 8 T HN 0.268 nan 8.240 nan 0.000 0.480 9 L N -0.590 120.610 121.223 -0.039 0.000 2.017 9 L HA 0.088 4.445 4.340 0.028 0.000 0.208 9 L C 2.428 179.291 176.870 -0.012 0.000 1.073 9 L CA 1.622 56.463 54.840 0.002 0.000 0.745 9 L CB -0.635 41.448 42.059 0.041 0.000 0.894 9 L HN 0.212 nan 8.230 nan 0.000 0.432 10 F N 1.297 121.147 119.950 -0.166 0.000 2.069 10 F HA -0.334 4.209 4.527 0.027 0.000 0.298 10 F C 2.661 178.396 175.800 -0.108 0.000 1.113 10 F CA 2.088 59.995 58.000 -0.153 0.000 1.214 10 F CB -0.144 38.714 39.000 -0.237 0.000 0.978 10 F HN -0.076 nan 8.300 nan 0.000 0.474 11 K N 0.668 121.083 120.400 0.024 0.000 2.020 11 K HA -0.206 4.131 4.320 0.028 0.000 0.212 11 K C 2.095 178.643 176.600 -0.088 0.000 1.050 11 K CA 2.741 59.022 56.287 -0.011 0.000 0.929 11 K CB -1.505 31.003 32.500 0.013 0.000 0.714 11 K HN 0.444 nan 8.250 nan 0.000 0.443 12 T N -1.922 112.591 114.554 -0.069 0.000 2.995 12 T HA 0.056 4.423 4.350 0.028 0.000 0.269 12 T C 1.601 176.264 174.700 -0.062 0.000 1.091 12 T CA 0.514 62.584 62.100 -0.051 0.000 1.128 12 T CB 0.013 68.870 68.868 -0.018 0.000 0.891 12 T HN 0.163 nan 8.240 nan 0.000 0.492 13 R N -0.816 119.613 120.500 -0.118 0.000 2.435 13 R HA 0.382 4.739 4.340 0.028 0.000 0.221 13 R C 1.530 177.654 176.300 -0.292 0.000 0.885 13 R CA 0.434 56.482 56.100 -0.087 0.000 1.018 13 R CB -0.139 30.183 30.300 0.036 0.000 1.259 13 R HN 0.446 nan 8.270 nan 0.000 0.597 14 C N 0.022 118.984 119.300 -0.564 0.000 3.270 14 C HA 0.241 4.718 4.460 0.028 0.000 0.369 14 C C 2.196 176.760 174.990 -0.709 0.000 1.326 14 C CA -0.456 58.105 59.018 -0.762 0.000 1.846 14 C CB -0.458 26.451 27.740 -1.384 0.000 2.534 14 C HN 0.216 nan 8.230 nan 0.000 0.649 15 L N 1.866 122.680 121.223 -0.681 0.000 2.131 15 L HA -0.159 4.198 4.340 0.028 0.000 0.210 15 L C 2.689 179.481 176.870 -0.130 0.000 1.092 15 L CA 1.863 56.528 54.840 -0.292 0.000 0.759 15 L CB -0.719 41.279 42.059 -0.100 0.000 0.903 15 L HN 0.441 nan 8.230 nan 0.000 0.435 16 Q N -1.365 118.352 119.800 -0.138 0.000 2.197 16 Q HA -0.246 4.111 4.340 0.028 0.000 0.207 16 Q C 1.437 177.382 176.000 -0.093 0.000 0.984 16 Q CA 2.169 57.923 55.803 -0.082 0.000 0.869 16 Q CB -0.070 28.628 28.738 -0.068 0.000 0.906 16 Q HN 0.665 nan 8.270 nan 0.000 0.426 17 C N -0.102 119.107 119.300 -0.152 0.000 3.491 17 C HA 0.423 4.901 4.460 0.028 0.000 0.298 17 C C -0.019 174.754 174.990 -0.362 0.000 1.424 17 C CA -0.720 58.153 59.018 -0.242 0.000 1.772 17 C CB -0.411 27.131 27.740 -0.331 0.000 2.447 17 C HN 0.412 nan 8.230 nan 0.000 0.670 18 H N 0.143 119.190 119.070 -0.040 0.000 2.985 18 H HA 0.496 5.069 4.556 0.029 0.000 0.360 18 H C -0.502 174.954 175.328 0.213 0.000 1.221 18 H CA 0.194 56.282 56.048 0.067 0.000 1.121 18 H CB 1.998 31.819 29.762 0.099 0.000 1.854 18 H HN 0.217 nan 8.280 nan 0.000 0.551 19 T N -1.758 113.015 114.554 0.365 0.000 2.924 19 T HA 0.473 4.840 4.350 0.028 0.000 0.291 19 T C 0.812 175.634 174.700 0.203 0.000 1.045 19 T CA -0.425 61.837 62.100 0.269 0.000 1.015 19 T CB 1.476 70.434 68.868 0.150 0.000 1.103 19 T HN 0.396 nan 8.240 nan 0.000 0.496 20 V N -2.530 117.434 119.914 0.082 0.000 3.485 20 V HA 0.329 4.466 4.120 0.028 0.000 0.280 20 V C 0.616 176.766 176.094 0.093 0.000 1.495 20 V CA -0.249 62.043 62.300 -0.013 0.000 1.018 20 V CB -0.298 31.371 31.823 -0.258 0.000 0.818 20 V HN 0.982 nan 8.190 nan 0.000 0.436 21 E N 2.186 122.421 120.200 0.058 0.000 2.383 21 E HA 0.167 4.534 4.350 0.028 0.000 0.264 21 E C -0.163 176.358 176.600 -0.131 0.000 1.050 21 E CA -0.653 55.752 56.400 0.010 0.000 0.896 21 E CB 1.425 31.114 29.700 -0.018 0.000 0.982 21 E HN 0.382 nan 8.360 nan 0.000 0.424 22 K N 1.184 121.307 120.400 -0.462 0.000 2.436 22 K HA 0.162 4.499 4.320 0.028 0.000 0.282 22 K C 0.767 177.199 176.600 -0.280 0.000 1.044 22 K CA 1.044 56.898 56.287 -0.722 0.000 1.028 22 K CB -0.333 31.622 32.500 -0.909 0.000 0.919 22 K HN 0.793 nan 8.250 nan 0.000 0.474 23 G N 2.358 111.050 108.800 -0.181 0.000 2.157 23 G HA2 -0.196 3.782 3.960 0.028 0.000 0.248 23 G HA3 -0.196 3.782 3.960 0.028 0.000 0.248 23 G C 0.376 175.226 174.900 -0.084 0.000 0.979 23 G CA -0.128 44.905 45.100 -0.112 0.000 0.650 23 G HN 0.999 nan 8.290 nan 0.000 0.529 24 G N 0.152 108.909 108.800 -0.071 0.000 2.425 24 G HA2 0.725 4.702 3.960 0.028 0.000 0.302 24 G HA3 0.725 4.702 3.960 0.028 0.000 0.302 24 G C -1.946 172.920 174.900 -0.058 0.000 1.159 24 G CA -0.763 44.318 45.100 -0.033 0.000 0.865 24 G HN 0.246 nan 8.290 nan 0.000 0.515 25 P HA 0.258 nan 4.420 nan 0.000 0.281 25 P C -0.537 176.756 177.300 -0.012 0.000 1.264 25 P CA -0.693 62.351 63.100 -0.093 0.000 0.824 25 P CB 0.826 32.499 31.700 -0.044 0.000 1.092 26 H N 0.283 119.380 119.070 0.045 0.000 2.615 26 H HA 0.314 4.887 4.556 0.029 0.000 0.363 26 H C 0.750 176.109 175.328 0.052 0.000 1.148 26 H CA 0.349 56.429 56.048 0.053 0.000 1.401 26 H CB 0.821 30.677 29.762 0.158 0.000 1.461 26 H HN 0.379 nan 8.280 nan 0.000 0.588 27 K N 0.644 121.140 120.400 0.160 0.000 2.673 27 K HA 0.218 4.555 4.320 0.028 0.000 0.299 27 K C 1.617 178.268 176.600 0.086 0.000 0.969 27 K CA -0.537 55.797 56.287 0.079 0.000 1.151 27 K CB 0.204 32.715 32.500 0.020 0.000 3.456 27 K HN 0.098 nan 8.250 nan 0.000 1.144 28 V N 1.385 121.302 119.914 0.005 0.000 2.407 28 V HA -0.083 4.055 4.120 0.028 0.000 0.248 28 V C 1.096 177.219 176.094 0.048 0.000 1.055 28 V CA 1.753 64.063 62.300 0.016 0.000 1.049 28 V CB -0.325 31.468 31.823 -0.050 0.000 0.662 28 V HN 0.647 nan 8.190 nan 0.000 0.455 29 G N -0.264 108.408 108.800 -0.213 0.000 2.489 29 G HA2 0.608 4.585 3.960 0.028 0.000 0.327 29 G HA3 0.608 4.585 3.960 0.028 0.000 0.327 29 G C -3.028 171.573 174.900 -0.498 0.000 1.189 29 G CA -1.422 43.375 45.100 -0.505 0.000 0.962 29 G HN 0.095 nan 8.290 nan 0.000 0.486 30 P HA 0.043 nan 4.420 nan 0.000 0.272 30 P C -0.165 177.162 177.300 0.045 0.000 1.223 30 P CA -0.592 62.099 63.100 -0.682 0.000 0.784 30 P CB 0.801 31.919 31.700 -0.970 0.000 0.923 31 N N 2.151 121.080 118.700 0.381 0.000 2.492 31 N HA 0.003 4.760 4.740 0.028 0.000 0.260 31 N C 0.362 175.957 175.510 0.141 0.000 1.215 31 N CA 0.071 53.274 53.050 0.254 0.000 0.923 31 N CB 0.331 38.931 38.487 0.187 0.000 1.092 31 N HN 0.316 nan 8.380 nan 0.000 0.448 32 L N 1.914 123.179 121.223 0.069 0.000 2.640 32 L HA 0.130 4.487 4.340 0.028 0.000 0.230 32 L C 0.618 177.450 176.870 -0.063 0.000 1.123 32 L CA -0.402 54.393 54.840 -0.074 0.000 0.900 32 L CB -0.666 41.265 42.059 -0.212 0.000 1.146 32 L HN 0.607 nan 8.230 nan 0.000 0.484 33 H N 0.993 120.029 119.070 -0.057 0.000 3.064 33 H HA 0.165 4.739 4.556 0.030 0.000 0.329 33 H C 1.332 176.637 175.328 -0.040 0.000 1.020 33 H CA 1.065 57.083 56.048 -0.051 0.000 1.402 33 H CB 0.631 30.376 29.762 -0.029 0.000 1.379 33 H HN 0.285 nan 8.280 nan 0.000 0.594 34 G N 4.228 112.842 108.800 -0.311 0.000 2.225 34 G HA2 -0.354 3.624 3.960 0.028 0.000 0.267 34 G HA3 -0.354 3.624 3.960 0.028 0.000 0.267 34 G C 1.179 176.018 174.900 -0.103 0.000 1.024 34 G CA 0.657 45.661 45.100 -0.159 0.000 0.784 34 G HN 0.680 nan 8.290 nan 0.000 0.507 35 I N -0.472 119.973 120.570 -0.208 0.000 2.361 35 I HA 0.174 4.361 4.170 0.028 0.000 0.251 35 I C 1.231 177.165 176.117 -0.304 0.000 1.133 35 I CA 0.341 61.442 61.300 -0.332 0.000 1.413 35 I CB -0.178 37.428 38.000 -0.657 0.000 1.073 35 I HN 0.189 nan 8.210 nan 0.000 0.424 36 F N 1.280 121.175 119.950 -0.093 0.000 2.504 36 F HA 0.412 4.954 4.527 0.024 0.000 0.369 36 F C 1.610 177.390 175.800 -0.033 0.000 1.082 36 F CA 0.656 58.627 58.000 -0.050 0.000 1.216 36 F CB 0.191 39.130 39.000 -0.103 0.000 1.108 36 F HN 0.205 nan 8.300 nan 0.000 0.554 37 G N 2.453 111.339 108.800 0.144 0.000 2.234 37 G HA2 -0.281 3.696 3.960 0.028 0.000 0.235 37 G HA3 -0.281 3.696 3.960 0.028 0.000 0.235 37 G C 0.343 175.225 174.900 -0.029 0.000 0.997 37 G CA 0.026 45.148 45.100 0.037 0.000 0.623 37 G HN 0.802 nan 8.290 nan 0.000 0.514 38 R N 0.074 120.584 120.500 0.017 0.000 2.596 38 R HA 0.733 5.090 4.340 0.028 0.000 0.267 38 R C -0.011 176.290 176.300 0.002 0.000 1.026 38 R CA -0.679 55.441 56.100 0.033 0.000 1.087 38 R CB 0.578 30.931 30.300 0.088 0.000 1.132 38 R HN 0.357 nan 8.270 nan 0.000 0.531 39 H N -0.186 118.887 119.070 0.005 0.000 2.499 39 H HA 0.207 4.779 4.556 0.027 0.000 0.352 39 H C 0.004 175.309 175.328 -0.039 0.000 1.237 39 H CA 0.028 56.011 56.048 -0.108 0.000 1.343 39 H CB 1.185 30.864 29.762 -0.138 0.000 1.578 39 H HN 0.820 nan 8.280 nan 0.000 0.577 40 S N -0.001 115.686 115.700 -0.022 0.000 2.579 40 S HA 0.306 4.793 4.470 0.028 0.000 0.275 40 S C 1.285 175.752 174.600 -0.221 0.000 1.345 40 S CA -0.190 58.036 58.200 0.042 0.000 1.031 40 S CB 0.466 63.637 63.200 -0.048 0.000 0.892 40 S HN 1.207 nan 8.310 nan 0.000 0.529 41 G N 1.332 109.750 108.800 -0.637 0.000 2.198 41 G HA2 -0.210 3.767 3.960 0.028 0.000 0.260 41 G HA3 -0.210 3.767 3.960 0.028 0.000 0.260 41 G C 0.376 174.809 174.900 -0.778 0.000 1.025 41 G CA 0.404 44.574 45.100 -1.549 0.000 0.769 41 G HN 0.713 nan 8.290 nan 0.000 0.507 42 Q N -1.041 118.606 119.800 -0.255 0.000 2.179 42 Q HA 0.490 4.847 4.340 0.028 0.000 0.213 42 Q C 1.118 177.241 176.000 0.206 0.000 0.833 42 Q CA 0.579 56.405 55.803 0.038 0.000 0.990 42 Q CB 0.973 29.738 28.738 0.044 0.000 1.132 42 Q HN 0.958 nan 8.270 nan 0.000 0.493 43 A N 2.355 125.407 122.820 0.387 0.000 2.409 43 A HA 0.251 4.588 4.320 0.028 0.000 0.267 43 A C 0.369 178.155 177.584 0.337 0.000 1.127 43 A CA -0.346 51.883 52.037 0.320 0.000 0.795 43 A CB 0.083 19.203 19.000 0.199 0.000 1.061 43 A HN 0.274 nan 8.150 nan 0.000 0.502 44 E N 1.811 122.186 120.200 0.292 0.000 2.313 44 E HA 0.522 4.889 4.350 0.028 0.000 0.272 44 E C 0.691 177.496 176.600 0.343 0.000 1.038 44 E CA -0.341 56.214 56.400 0.259 0.000 0.863 44 E CB 0.809 30.611 29.700 0.171 0.000 1.060 44 E HN 1.531 nan 8.360 nan 0.000 0.402 45 G N 1.432 110.380 108.800 0.247 0.000 2.157 45 G HA2 -0.317 3.660 3.960 0.028 0.000 0.248 45 G HA3 -0.317 3.660 3.960 0.028 0.000 0.248 45 G C -0.659 174.383 174.900 0.237 0.000 0.979 45 G CA 0.400 45.635 45.100 0.226 0.000 0.650 45 G HN 0.618 nan 8.290 nan 0.000 0.529 46 Y N 1.055 121.341 120.300 -0.024 0.000 2.364 46 Y HA 0.659 5.226 4.550 0.028 0.000 0.340 46 Y C 0.336 176.088 175.900 -0.248 0.000 0.975 46 Y CA -0.544 57.367 58.100 -0.316 0.000 1.089 46 Y CB 2.171 40.084 38.460 -0.912 0.000 1.192 46 Y HN 0.151 nan 8.280 nan 0.000 0.454 47 S N 6.563 121.769 115.700 -0.824 0.000 3.036 47 S HA 0.299 4.786 4.470 0.028 0.000 0.301 47 S C -0.892 173.480 174.600 -0.380 0.000 1.205 47 S CA -0.299 57.623 58.200 -0.464 0.000 0.999 47 S CB -0.948 62.016 63.200 -0.394 0.000 1.337 47 S HN 0.579 nan 8.310 nan 0.000 0.515 48 Y N 2.216 122.542 120.300 0.043 0.000 2.281 48 Y HA 0.244 4.811 4.550 0.030 0.000 0.337 48 Y C 1.764 177.715 175.900 0.084 0.000 1.304 48 Y CA -0.312 57.901 58.100 0.188 0.000 1.465 48 Y CB 0.398 38.974 38.460 0.195 0.000 1.350 48 Y HN 0.508 nan 8.280 nan 0.000 0.575 49 T N -2.556 112.170 114.554 0.286 0.000 2.828 49 T HA 0.079 4.446 4.350 0.028 0.000 0.290 49 T C 0.521 175.304 174.700 0.137 0.000 1.019 49 T CA -0.654 61.545 62.100 0.165 0.000 1.031 49 T CB 0.741 69.699 68.868 0.150 0.000 1.001 49 T HN 0.529 nan 8.240 nan 0.000 0.531 50 D N 0.874 121.325 120.400 0.085 0.000 2.123 50 D HA -0.044 4.613 4.640 0.028 0.000 0.196 50 D C 2.329 178.655 176.300 0.044 0.000 0.992 50 D CA 1.717 55.748 54.000 0.053 0.000 0.833 50 D CB -0.766 40.055 40.800 0.035 0.000 0.954 50 D HN 0.735 nan 8.370 nan 0.000 0.455 51 A N 1.223 124.079 122.820 0.060 0.000 1.859 51 A HA -0.284 4.053 4.320 0.028 0.000 0.217 51 A C 2.053 179.665 177.584 0.047 0.000 1.198 51 A CA 2.019 54.088 52.037 0.053 0.000 0.629 51 A CB -0.951 18.097 19.000 0.079 0.000 0.830 51 A HN 0.288 nan 8.150 nan 0.000 0.446 52 N N 0.440 119.198 118.700 0.098 0.000 2.036 52 N HA -0.183 4.575 4.740 0.028 0.000 0.195 52 N C 1.798 177.290 175.510 -0.031 0.000 1.037 52 N CA 2.162 55.263 53.050 0.085 0.000 0.855 52 N CB -0.365 38.248 38.487 0.209 0.000 1.033 52 N HN 0.557 nan 8.380 nan 0.000 0.423 53 I N 0.782 121.323 120.570 -0.049 0.000 2.118 53 I HA -0.275 3.912 4.170 0.028 0.000 0.241 53 I C 2.106 178.168 176.117 -0.092 0.000 1.070 53 I CA 1.502 62.739 61.300 -0.105 0.000 1.327 53 I CB -0.266 37.702 38.000 -0.054 0.000 1.034 53 I HN 0.169 nan 8.210 nan 0.000 0.405 54 K N 0.390 120.753 120.400 -0.061 0.000 2.366 54 K HA -0.156 4.181 4.320 0.028 0.000 0.198 54 K C 1.976 178.525 176.600 -0.085 0.000 1.044 54 K CA 0.549 56.797 56.287 -0.065 0.000 0.973 54 K CB -0.014 32.462 32.500 -0.041 0.000 0.767 54 K HN 0.003 nan 8.250 nan 0.000 0.475 55 K N 1.690 122.034 120.400 -0.094 0.000 2.148 55 K HA -0.130 4.207 4.320 0.028 0.000 0.204 55 K C 0.267 176.771 176.600 -0.159 0.000 1.050 55 K CA 0.929 57.136 56.287 -0.134 0.000 0.942 55 K CB -0.287 32.131 32.500 -0.136 0.000 0.724 55 K HN 0.187 nan 8.250 nan 0.000 0.446 56 N N 0.357 118.965 118.700 -0.153 0.000 2.707 56 N HA -0.172 4.585 4.740 0.028 0.000 0.253 56 N C -1.230 174.199 175.510 -0.134 0.000 0.998 56 N CA 0.252 53.218 53.050 -0.140 0.000 0.751 56 N CB -0.693 37.710 38.487 -0.141 0.000 0.920 56 N HN 0.001 nan 8.380 nan 0.000 0.539 57 V N 1.885 121.601 119.914 -0.331 0.000 2.655 57 V HA 0.053 4.190 4.120 0.028 0.000 0.300 57 V C 0.938 176.621 176.094 -0.685 0.000 1.044 57 V CA -0.033 61.923 62.300 -0.573 0.000 1.095 57 V CB 1.490 32.735 31.823 -0.963 0.000 0.952 57 V HN 0.273 nan 8.190 nan 0.000 0.485 58 L N 6.160 127.068 121.223 -0.525 0.000 2.255 58 L HA 0.395 4.752 4.340 0.028 0.000 0.289 58 L C -0.675 175.953 176.870 -0.403 0.000 1.046 58 L CA -0.173 54.336 54.840 -0.553 0.000 0.816 58 L CB 0.720 42.469 42.059 -0.516 0.000 1.197 58 L HN 0.737 nan 8.230 nan 0.000 0.427 59 W N 5.439 126.620 121.300 -0.198 0.000 2.356 59 W HA 0.279 4.960 4.660 0.034 0.000 0.311 59 W C 0.175 176.688 176.519 -0.009 0.000 1.328 59 W CA -0.421 56.817 57.345 -0.177 0.000 1.251 59 W CB 0.644 29.889 29.460 -0.359 0.000 1.280 59 W HN 0.567 nan 8.180 nan 0.000 0.524 60 D N -0.221 120.388 120.400 0.349 0.000 2.596 60 D HA 0.134 4.792 4.640 0.028 0.000 0.234 60 D C 0.715 177.195 176.300 0.299 0.000 1.181 60 D CA -0.832 53.368 54.000 0.333 0.000 0.856 60 D CB 0.816 41.689 40.800 0.121 0.000 1.498 60 D HN 0.542 nan 8.370 nan 0.000 0.446 61 E N 0.796 121.000 120.200 0.007 0.000 2.208 61 E HA -0.367 4.000 4.350 0.028 0.000 0.202 61 E C 0.775 177.262 176.600 -0.188 0.000 1.014 61 E CA 1.538 57.722 56.400 -0.360 0.000 0.819 61 E CB -0.434 28.741 29.700 -0.874 0.000 0.735 61 E HN 0.348 nan 8.360 nan 0.000 0.469 62 N N 0.515 119.207 118.700 -0.014 0.000 2.173 62 N HA -0.072 4.685 4.740 0.028 0.000 0.184 62 N C 1.466 177.016 175.510 0.067 0.000 1.025 62 N CA 1.116 54.201 53.050 0.059 0.000 0.852 62 N CB -0.439 38.093 38.487 0.074 0.000 0.998 62 N HN 0.122 nan 8.380 nan 0.000 0.427 63 N N 0.694 119.437 118.700 0.072 0.000 2.084 63 N HA -0.099 4.658 4.740 0.028 0.000 0.190 63 N C 1.623 177.153 175.510 0.032 0.000 1.030 63 N CA 0.776 53.843 53.050 0.027 0.000 0.849 63 N CB -0.276 38.236 38.487 0.041 0.000 1.012 63 N HN 0.138 nan 8.380 nan 0.000 0.423 64 M N 0.086 119.818 119.600 0.221 0.000 2.149 64 M HA -0.099 4.398 4.480 0.028 0.000 0.261 64 M C 2.090 178.484 176.300 0.156 0.000 1.064 64 M CA 1.402 56.869 55.300 0.278 0.000 1.102 64 M CB -0.645 32.114 32.600 0.265 0.000 1.369 64 M HN 0.084 nan 8.290 nan 0.000 0.408 65 S N -0.679 115.076 115.700 0.092 0.000 2.368 65 S HA -0.162 4.325 4.470 0.028 0.000 0.224 65 S C 1.844 176.479 174.600 0.058 0.000 1.029 65 S CA 1.765 60.018 58.200 0.088 0.000 0.988 65 S CB -0.288 62.982 63.200 0.117 0.000 0.838 65 S HN 0.634 nan 8.310 nan 0.000 0.462 66 E N -0.265 119.935 120.200 -0.001 0.000 2.047 66 E HA -0.075 4.292 4.350 0.028 0.000 0.191 66 E C 1.737 178.265 176.600 -0.119 0.000 0.987 66 E CA 1.279 57.645 56.400 -0.057 0.000 0.799 66 E CB -0.458 29.169 29.700 -0.121 0.000 0.752 66 E HN 0.705 nan 8.360 nan 0.000 0.449 67 Y N 0.947 121.016 120.300 -0.384 0.000 2.097 67 Y HA -0.207 4.357 4.550 0.023 0.000 0.282 67 Y C 1.690 177.611 175.900 0.035 0.000 1.152 67 Y CA 1.653 59.619 58.100 -0.223 0.000 1.136 67 Y CB -0.345 38.114 38.460 -0.001 0.000 0.975 67 Y HN 0.005 nan 8.280 nan 0.000 0.498 68 L N -0.628 120.582 121.223 -0.021 0.000 2.353 68 L HA -0.208 4.149 4.340 0.028 0.000 0.220 68 L C 2.104 179.018 176.870 0.073 0.000 1.133 68 L CA 1.470 56.308 54.840 -0.003 0.000 0.798 68 L CB -0.886 41.212 42.059 0.065 0.000 0.922 68 L HN 0.267 nan 8.230 nan 0.000 0.445 69 T N -0.943 113.633 114.554 0.038 0.000 2.821 69 T HA -0.100 4.267 4.350 0.028 0.000 0.267 69 T C 1.011 175.718 174.700 0.010 0.000 1.046 69 T CA 1.043 63.166 62.100 0.038 0.000 1.139 69 T CB -0.062 68.835 68.868 0.048 0.000 0.871 69 T HN 0.195 nan 8.240 nan 0.000 0.454 70 N N 0.739 119.444 118.700 0.008 0.000 3.357 70 N HA 0.154 4.911 4.740 0.028 0.000 0.206 70 N C -3.228 172.308 175.510 0.044 0.000 1.458 70 N CA -0.818 52.237 53.050 0.008 0.000 0.776 70 N CB 1.457 39.965 38.487 0.036 0.000 1.626 70 N HN -0.014 nan 8.380 nan 0.000 0.644 74 Y N 1.449 121.834 120.300 0.143 0.000 2.220 74 Y HA 0.367 4.925 4.550 0.013 0.000 0.291 74 Y C 0.325 176.329 175.900 0.174 0.000 1.129 74 Y CA 1.720 59.931 58.100 0.185 0.000 1.161 74 Y CB 0.519 39.169 38.460 0.318 0.000 0.997 74 Y HN 0.029 nan 8.280 nan 0.000 0.522 75 I N 2.407 123.156 120.570 0.298 0.000 2.668 75 I HA 0.280 4.467 4.170 0.028 0.000 0.276 75 I C -2.658 173.554 176.117 0.159 0.000 1.139 75 I CA -2.091 59.319 61.300 0.183 0.000 1.133 75 I CB 0.884 39.054 38.000 0.282 0.000 1.327 75 I HN -0.091 nan 8.210 nan 0.000 0.520 76 P HA 0.115 nan 4.420 nan 0.000 0.263 76 P C 1.076 178.421 177.300 0.075 0.000 1.195 76 P CA 0.853 63.998 63.100 0.075 0.000 0.762 76 P CB 0.780 32.504 31.700 0.041 0.000 0.799 77 G N 1.473 110.324 108.800 0.085 0.000 2.195 77 G HA2 -0.228 3.750 3.960 0.028 0.000 0.224 77 G HA3 -0.228 3.750 3.960 0.028 0.000 0.224 77 G C 0.481 175.447 174.900 0.111 0.000 0.990 77 G CA 0.109 45.258 45.100 0.081 0.000 0.639 77 G HN 0.783 nan 8.290 nan 0.000 0.514 78 T N 1.012 115.657 114.554 0.151 0.000 2.940 78 T HA 0.406 4.773 4.350 0.028 0.000 0.309 78 T C 1.661 176.464 174.700 0.170 0.000 1.056 78 T CA 1.096 63.316 62.100 0.199 0.000 1.137 78 T CB 0.435 69.481 68.868 0.296 0.000 0.976 78 T HN 0.604 nan 8.240 nan 0.000 0.547 79 K N 4.077 124.579 120.400 0.171 0.000 2.417 79 K HA 0.195 4.532 4.320 0.028 0.000 0.196 79 K C 0.861 177.546 176.600 0.142 0.000 1.023 79 K CA -0.223 56.143 56.287 0.132 0.000 1.122 79 K CB -0.089 32.476 32.500 0.108 0.000 0.850 79 K HN 0.585 nan 8.250 nan 0.000 0.521 80 M N 2.151 121.865 119.600 0.189 0.000 2.350 80 M HA 0.127 4.624 4.480 0.028 0.000 0.338 80 M C -0.263 176.134 176.300 0.161 0.000 1.559 80 M CA 0.064 55.479 55.300 0.191 0.000 1.217 80 M CB 0.663 33.426 32.600 0.272 0.000 1.808 80 M HN 0.251 nan 8.290 nan 0.000 0.458 81 A N 6.534 129.432 122.820 0.130 0.000 3.118 81 A HA 0.296 4.633 4.320 0.028 0.000 0.256 81 A C -0.811 176.868 177.584 0.160 0.000 1.667 81 A CA -0.409 51.694 52.037 0.110 0.000 1.338 81 A CB -0.827 18.215 19.000 0.070 0.000 1.127 81 A HN 0.827 nan 8.150 nan 0.000 0.634 82 F N 0.072 120.015 119.950 -0.012 0.000 2.507 82 F HA 0.582 5.124 4.527 0.026 0.000 0.325 82 F C 0.990 176.762 175.800 -0.046 0.000 1.116 82 F CA -0.294 57.684 58.000 -0.038 0.000 0.930 82 F CB 1.448 40.417 39.000 -0.051 0.000 1.146 82 F HN 0.206 nan 8.300 nan 0.000 0.447 83 G N 2.847 111.317 108.800 -0.550 0.000 2.433 83 G HA2 0.334 4.312 3.960 0.028 0.000 0.216 83 G HA3 0.334 4.312 3.960 0.028 0.000 0.216 83 G C 0.530 175.101 174.900 -0.548 0.000 1.186 83 G CA 0.646 45.471 45.100 -0.459 0.000 0.779 83 G HN 1.569 nan 8.290 nan 0.000 0.543 84 G N -1.841 106.294 108.800 -1.109 0.000 2.339 84 G HA2 0.277 4.254 3.960 0.028 0.000 0.381 84 G HA3 0.277 4.254 3.960 0.028 0.000 0.381 84 G C -1.049 173.618 174.900 -0.388 0.000 1.400 84 G CA -0.253 44.526 45.100 -0.535 0.000 1.002 84 G HN 0.435 nan 8.290 nan 0.000 0.633 85 M N 1.338 120.934 119.600 -0.007 0.000 2.023 85 M HA 0.373 4.870 4.480 0.028 0.000 0.325 85 M C 0.830 177.158 176.300 0.046 0.000 0.963 85 M CA -1.070 54.280 55.300 0.083 0.000 0.928 85 M CB 0.960 33.706 32.600 0.242 0.000 1.429 85 M HN 0.423 nan 8.290 nan 0.000 0.404 86 K N 2.121 122.526 120.400 0.008 0.000 2.228 86 K HA 0.096 4.433 4.320 0.028 0.000 0.202 86 K C -0.025 176.592 176.600 0.029 0.000 1.051 86 K CA 0.880 57.175 56.287 0.012 0.000 0.960 86 K CB -0.065 32.430 32.500 -0.008 0.000 0.743 86 K HN 0.519 nan 8.250 nan 0.000 0.458 87 K N 1.883 122.304 120.400 0.036 0.000 2.297 87 K HA 0.020 4.357 4.320 0.028 0.000 0.286 87 K C 1.125 177.759 176.600 0.056 0.000 1.053 87 K CA -0.044 56.266 56.287 0.039 0.000 0.940 87 K CB 1.093 33.614 32.500 0.035 0.000 1.019 87 K HN 0.127 nan 8.250 nan 0.000 0.475 88 E N 4.649 124.881 120.200 0.053 0.000 2.150 88 E HA -0.248 4.119 4.350 0.028 0.000 0.193 88 E C 1.310 177.952 176.600 0.070 0.000 0.985 88 E CA 1.453 57.895 56.400 0.069 0.000 0.814 88 E CB 0.228 29.964 29.700 0.060 0.000 0.752 88 E HN 0.589 nan 8.360 nan 0.000 0.466 89 K N 0.308 120.737 120.400 0.048 0.000 2.057 89 K HA -0.171 4.166 4.320 0.028 0.000 0.207 89 K C 1.623 178.261 176.600 0.063 0.000 1.049 89 K CA 1.699 58.011 56.287 0.041 0.000 0.931 89 K CB -0.120 32.395 32.500 0.024 0.000 0.714 89 K HN -0.013 nan 8.250 nan 0.000 0.440 90 D N 1.130 121.571 120.400 0.067 0.000 2.097 90 D HA -0.106 4.551 4.640 0.028 0.000 0.195 90 D C 2.141 178.507 176.300 0.110 0.000 0.989 90 D CA 1.157 55.205 54.000 0.079 0.000 0.827 90 D CB -0.094 40.749 40.800 0.073 0.000 0.966 90 D HN 0.306 nan 8.370 nan 0.000 0.456 91 R N 0.470 121.043 120.500 0.121 0.000 2.075 91 R HA -0.047 4.310 4.340 0.028 0.000 0.232 91 R C 1.934 178.365 176.300 0.218 0.000 1.126 91 R CA 0.758 56.950 56.100 0.155 0.000 0.963 91 R CB -0.265 30.125 30.300 0.150 0.000 0.858 91 R HN 0.170 nan 8.270 nan 0.000 0.435 92 N N 1.058 119.894 118.700 0.227 0.000 2.104 92 N HA -0.155 4.603 4.740 0.028 0.000 0.190 92 N C 1.281 176.961 175.510 0.284 0.000 1.024 92 N CA 1.395 54.632 53.050 0.313 0.000 0.853 92 N CB -0.448 38.072 38.487 0.056 0.000 1.008 92 N HN 0.164 nan 8.380 nan 0.000 0.424 93 D N 0.520 121.020 120.400 0.167 0.000 2.097 93 D HA -0.113 4.544 4.640 0.028 0.000 0.195 93 D C 2.063 178.474 176.300 0.186 0.000 0.989 93 D CA 0.491 54.578 54.000 0.145 0.000 0.827 93 D CB -0.370 40.488 40.800 0.096 0.000 0.966 93 D HN 0.134 nan 8.370 nan 0.000 0.456 94 L N 0.687 122.020 121.223 0.183 0.000 2.027 94 L HA -0.047 4.310 4.340 0.028 0.000 0.206 94 L C 2.139 179.141 176.870 0.219 0.000 1.074 94 L CA 1.288 56.253 54.840 0.208 0.000 0.745 94 L CB -0.344 41.815 42.059 0.166 0.000 0.898 94 L HN -0.001 nan 8.230 nan 0.000 0.433 95 I N -0.974 119.698 120.570 0.171 0.000 2.454 95 I HA -0.265 3.922 4.170 0.028 0.000 0.254 95 I C 2.075 178.188 176.117 -0.007 0.000 1.156 95 I CA 1.418 62.742 61.300 0.040 0.000 1.433 95 I CB -0.778 37.121 38.000 -0.170 0.000 1.082 95 I HN 0.303 nan 8.210 nan 0.000 0.432 96 T N 0.040 114.703 114.554 0.182 0.000 2.777 96 T HA -0.223 4.144 4.350 0.028 0.000 0.266 96 T C 1.756 176.496 174.700 0.066 0.000 1.040 96 T CA 1.382 63.586 62.100 0.173 0.000 1.141 96 T CB -0.379 68.615 68.868 0.210 0.000 0.868 96 T HN 0.380 nan 8.240 nan 0.000 0.444 97 Y N 1.554 121.863 120.300 0.016 0.000 2.133 97 Y HA 0.035 4.601 4.550 0.027 0.000 0.287 97 Y C 2.020 177.880 175.900 -0.066 0.000 1.134 97 Y CA 0.919 59.006 58.100 -0.021 0.000 1.133 97 Y CB -0.595 37.863 38.460 -0.004 0.000 0.987 97 Y HN 0.079 nan 8.280 nan 0.000 0.502 98 L N 0.407 121.560 121.223 -0.117 0.000 1.989 98 L HA -0.274 4.083 4.340 0.028 0.000 0.211 98 L C 2.577 179.350 176.870 -0.162 0.000 1.071 98 L CA 1.800 56.554 54.840 -0.144 0.000 0.749 98 L CB -0.546 41.597 42.059 0.140 0.000 0.890 98 L HN 0.164 nan 8.230 nan 0.000 0.431 99 K N -0.336 119.920 120.400 -0.241 0.000 2.218 99 K HA -0.209 4.129 4.320 0.028 0.000 0.205 99 K C 2.026 178.451 176.600 -0.293 0.000 1.046 99 K CA 1.150 57.170 56.287 -0.446 0.000 0.933 99 K CB 0.033 32.203 32.500 -0.550 0.000 0.728 99 K HN 0.250 nan 8.250 nan 0.000 0.454 100 K N -0.632 119.593 120.400 -0.290 0.000 2.202 100 K HA 0.063 4.400 4.320 0.028 0.000 0.201 100 K C 1.944 178.362 176.600 -0.304 0.000 1.051 100 K CA 0.813 56.944 56.287 -0.260 0.000 0.977 100 K CB 0.104 32.472 32.500 -0.220 0.000 0.792 100 K HN 0.048 nan 8.250 nan 0.000 0.469 101 A N 1.326 123.852 122.820 -0.490 0.000 2.072 101 A HA -0.054 4.283 4.320 0.028 0.000 0.216 101 A C 1.905 179.316 177.584 -0.289 0.000 1.156 101 A CA 1.532 53.300 52.037 -0.448 0.000 0.701 101 A CB -0.457 18.062 19.000 -0.801 0.000 0.816 101 A HN 0.378 nan 8.150 nan 0.000 0.458 102 T N -2.459 111.903 114.554 -0.319 0.000 3.144 102 T HA 0.226 4.593 4.350 0.028 0.000 0.249 102 T C 0.504 174.791 174.700 -0.688 0.000 1.089 102 T CA 0.299 62.151 62.100 -0.413 0.000 0.989 102 T CB -0.056 68.662 68.868 -0.251 0.000 0.992 102 T HN 0.269 nan 8.240 nan 0.000 0.540 103 E N 0.000 119.954 120.200 -0.409 0.000 2.725 103 E HA 0.000 4.367 4.350 0.028 0.000 0.291 103 E CA 0.000 56.230 56.400 -0.284 0.000 0.976 103 E CB 0.000 29.613 29.700 -0.146 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440