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 3c9n_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.141 176.117 0.041 0.000 1.063 1 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 1 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 2 Q N 2.634 122.487 119.800 0.089 0.000 2.353 2 Q HA 0.783 5.123 4.340 -0.000 0.000 0.268 2 Q C -1.190 174.925 176.000 0.193 0.000 1.045 2 Q CA -0.913 55.003 55.803 0.188 0.000 0.811 2 Q CB 2.946 31.784 28.738 0.166 0.000 1.305 2 Q HN 0.586 nan 8.270 nan 0.000 0.447 3 R N 0.715 121.385 120.500 0.283 0.000 2.621 3 R HA 0.422 4.762 4.340 -0.000 0.000 0.292 3 R C -0.677 175.748 176.300 0.209 0.000 0.969 3 R CA -0.605 55.622 56.100 0.212 0.000 0.887 3 R CB 2.251 32.663 30.300 0.186 0.000 1.180 3 R HN 0.407 nan 8.270 nan 0.000 0.450 4 T N 3.643 118.278 114.554 0.136 0.000 2.889 4 T HA 0.309 4.658 4.350 -0.000 0.000 0.291 4 T C -2.175 172.541 174.700 0.026 0.000 0.995 4 T CA -1.896 60.249 62.100 0.075 0.000 1.092 4 T CB 0.730 69.650 68.868 0.087 0.000 0.954 4 T HN 0.316 nan 8.240 nan 0.000 0.506 5 P HA 0.175 nan 4.420 nan 0.000 0.268 5 P C -0.597 176.711 177.300 0.014 0.000 1.204 5 P CA -0.190 62.893 63.100 -0.029 0.000 0.768 5 P CB 0.527 32.051 31.700 -0.293 0.000 0.842 6 K N 3.045 123.483 120.400 0.062 0.000 2.154 6 K HA 0.531 4.851 4.320 -0.000 0.000 0.264 6 K C 0.132 176.752 176.600 0.034 0.000 1.008 6 K CA -0.554 55.764 56.287 0.052 0.000 0.937 6 K CB 0.716 33.259 32.500 0.071 0.000 1.002 6 K HN 0.465 nan 8.250 nan 0.000 0.469 7 I N 1.798 122.402 120.570 0.058 0.000 2.569 7 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 7 I C -0.805 175.405 176.117 0.156 0.000 1.088 7 I CA -0.693 60.653 61.300 0.077 0.000 1.047 7 I CB 2.159 40.182 38.000 0.038 0.000 1.237 7 I HN 0.386 nan 8.210 nan 0.000 0.421 8 Q N 5.067 125.022 119.800 0.259 0.000 2.323 8 Q HA 0.669 5.009 4.340 -0.000 0.000 0.271 8 Q C -1.440 174.827 176.000 0.446 0.000 1.048 8 Q CA -0.898 55.123 55.803 0.362 0.000 0.792 8 Q CB 3.664 32.651 28.738 0.414 0.000 1.280 8 Q HN 0.411 nan 8.270 nan 0.000 0.441 9 V N 3.337 123.494 119.914 0.405 0.000 2.448 9 V HA 0.668 4.788 4.120 -0.000 0.000 0.295 9 V C -1.006 175.398 176.094 0.517 0.000 1.025 9 V CA -0.705 61.773 62.300 0.298 0.000 0.859 9 V CB 0.379 32.349 31.823 0.245 0.000 0.988 9 V HN 0.783 nan 8.190 nan 0.000 0.431 10 Y N 1.490 121.901 120.300 0.184 0.000 2.741 10 Y HA 0.742 5.292 4.550 -0.000 0.000 0.339 10 Y C -0.384 175.516 175.900 -0.001 0.000 1.226 10 Y CA -1.214 57.052 58.100 0.277 0.000 1.072 10 Y CB 0.794 39.384 38.460 0.217 0.000 1.331 10 Y HN 0.555 nan 8.280 nan 0.000 0.453 11 S N 0.768 116.640 115.700 0.286 0.000 2.651 11 S HA 0.476 4.945 4.470 -0.000 0.000 0.291 11 S C 0.740 175.466 174.600 0.210 0.000 1.141 11 S CA -0.602 57.666 58.200 0.113 0.000 1.027 11 S CB 2.277 65.652 63.200 0.291 0.000 1.043 11 S HN 0.993 nan 8.310 nan 0.000 0.530 12 R N 0.411 120.976 120.500 0.108 0.000 2.073 12 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 12 R C -0.105 176.091 176.300 -0.173 0.000 1.134 12 R CA 1.336 57.409 56.100 -0.045 0.000 0.952 12 R CB -0.258 29.964 30.300 -0.129 0.000 0.850 12 R HN 0.832 nan 8.270 nan 0.000 0.433 13 H N -0.528 118.654 119.070 0.186 0.000 2.651 13 H HA 0.355 4.911 4.556 -0.000 0.000 0.353 13 H C -2.316 173.115 175.328 0.171 0.000 1.178 13 H CA -2.433 53.703 56.048 0.146 0.000 1.224 13 H CB 1.482 31.314 29.762 0.117 0.000 1.702 13 H HN 0.126 nan 8.280 nan 0.000 0.550 14 P HA 0.057 nan 4.420 nan 0.000 0.268 14 P C -0.797 176.640 177.300 0.228 0.000 1.205 14 P CA -0.239 62.998 63.100 0.227 0.000 0.771 14 P CB 0.480 32.273 31.700 0.155 0.000 0.858 15 A N 3.096 126.081 122.820 0.275 0.000 2.454 15 A HA 0.179 4.499 4.320 -0.000 0.000 0.260 15 A C 0.359 178.031 177.584 0.147 0.000 1.106 15 A CA -0.040 52.162 52.037 0.274 0.000 0.780 15 A CB -0.201 19.107 19.000 0.513 0.000 1.044 15 A HN 0.513 nan 8.150 nan 0.000 0.498 16 E N 2.775 123.023 120.200 0.080 0.000 2.207 16 E HA 0.108 4.458 4.350 -0.000 0.000 0.250 16 E C -0.863 175.740 176.600 0.005 0.000 0.890 16 E CA -0.772 55.650 56.400 0.036 0.000 0.749 16 E CB 0.774 30.482 29.700 0.013 0.000 1.193 16 E HN 0.723 nan 8.360 nan 0.000 0.423 17 N N 1.042 119.757 118.700 0.026 0.000 2.131 17 N HA -0.145 4.595 4.740 -0.000 0.000 0.276 17 N C 1.188 176.689 175.510 -0.016 0.000 1.295 17 N CA 1.695 54.753 53.050 0.014 0.000 0.818 17 N CB 0.438 38.944 38.487 0.032 0.000 1.049 17 N HN 0.906 nan 8.380 nan 0.000 0.484 18 G N 0.836 109.613 108.800 -0.039 0.000 2.205 18 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.261 18 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.261 18 G C 0.026 174.884 174.900 -0.070 0.000 0.980 18 G CA 0.269 45.342 45.100 -0.046 0.000 0.632 18 G HN 0.505 nan 8.290 nan 0.000 0.533 19 K N 1.024 121.369 120.400 -0.091 0.000 2.206 19 K HA 0.571 4.891 4.320 -0.000 0.000 0.264 19 K C 0.318 176.821 176.600 -0.161 0.000 0.967 19 K CA -0.349 55.879 56.287 -0.098 0.000 0.844 19 K CB 1.628 34.089 32.500 -0.065 0.000 1.099 19 K HN 0.164 nan 8.250 nan 0.000 0.441 20 S N 2.726 118.338 115.700 -0.147 0.000 2.552 20 S HA 0.035 4.505 4.470 -0.000 0.000 0.289 20 S C 0.115 174.610 174.600 -0.176 0.000 1.304 20 S CA 0.221 58.304 58.200 -0.194 0.000 1.063 20 S CB 0.013 63.126 63.200 -0.145 0.000 0.848 20 S HN 0.630 nan 8.310 nan 0.000 0.499 21 N N 1.866 120.411 118.700 -0.257 0.000 3.316 21 N HA 0.511 5.251 4.740 -0.000 0.000 0.300 21 N C -2.029 173.434 175.510 -0.078 0.000 1.567 21 N CA -0.605 52.418 53.050 -0.044 0.000 0.821 21 N CB 0.768 39.195 38.487 -0.101 0.000 1.748 21 N HN 0.507 nan 8.380 nan 0.000 0.603 22 F N 0.845 120.943 119.950 0.248 0.000 2.529 22 F HA 0.490 5.017 4.527 -0.000 0.000 0.320 22 F C -0.083 175.674 175.800 -0.072 0.000 1.118 22 F CA -0.802 57.292 58.000 0.156 0.000 0.915 22 F CB 1.662 40.691 39.000 0.047 0.000 1.161 22 F HN 0.221 nan 8.300 nan 0.000 0.445 23 L N 4.940 125.945 121.223 -0.364 0.000 2.275 23 L HA 0.526 4.866 4.340 -0.000 0.000 0.288 23 L C -0.924 175.666 176.870 -0.467 0.000 1.046 23 L CA -0.101 54.143 54.840 -0.994 0.000 0.805 23 L CB 0.293 41.303 42.059 -1.748 0.000 1.193 23 L HN 0.453 nan 8.230 nan 0.000 0.426 24 N N 3.746 122.113 118.700 -0.554 0.000 2.314 24 N HA 0.435 5.175 4.740 -0.000 0.000 0.304 24 N C -1.495 173.754 175.510 -0.434 0.000 1.073 24 N CA -0.340 52.421 53.050 -0.482 0.000 0.822 24 N CB 1.897 39.831 38.487 -0.923 0.000 1.280 24 N HN 0.647 nan 8.380 nan 0.000 0.489 25 c N 3.391 121.924 118.600 -0.111 0.000 2.344 25 c HA 0.440 5.010 4.570 -0.000 0.000 0.326 25 c C -1.096 173.139 174.090 0.242 0.000 1.201 25 c CA -0.768 55.580 56.329 0.031 0.000 1.410 25 c CB -1.166 41.351 42.510 0.012 0.000 2.070 25 c HN 0.688 nan 8.230 nan 0.000 0.445 26 Y N 6.976 127.396 120.300 0.201 0.000 2.342 26 Y HA 0.600 5.150 4.550 -0.000 0.000 0.338 26 Y C -0.202 175.862 175.900 0.274 0.000 0.965 26 Y CA -0.655 57.627 58.100 0.304 0.000 1.159 26 Y CB 1.190 39.899 38.460 0.415 0.000 1.157 26 Y HN 0.661 nan 8.280 nan 0.000 0.486 27 V N 3.756 123.619 119.914 -0.085 0.000 2.459 27 V HA 0.940 5.060 4.120 -0.000 0.000 0.295 27 V C -0.446 175.629 176.094 -0.033 0.000 1.029 27 V CA -0.175 62.072 62.300 -0.087 0.000 0.874 27 V CB 0.809 32.569 31.823 -0.105 0.000 0.985 27 V HN 0.883 nan 8.190 nan 0.000 0.438 28 S N 1.726 117.456 115.700 0.049 0.000 2.656 28 S HA 0.840 5.310 4.470 -0.000 0.000 0.273 28 S C 0.590 175.329 174.600 0.232 0.000 1.168 28 S CA 0.063 58.326 58.200 0.104 0.000 0.817 28 S CB 1.174 64.222 63.200 -0.254 0.000 1.146 28 S HN 2.656 nan 8.310 nan 0.000 0.475 29 G N 0.284 109.150 108.800 0.110 0.000 2.153 29 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.252 29 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.252 29 G C -0.243 174.742 174.900 0.141 0.000 0.994 29 G CA 0.633 45.792 45.100 0.098 0.000 0.698 29 G HN 1.700 nan 8.290 nan 0.000 0.521 30 F N -0.929 119.071 119.950 0.083 0.000 2.483 30 F HA 0.920 5.447 4.527 -0.000 0.000 0.329 30 F C -0.007 175.965 175.800 0.288 0.000 1.064 30 F CA -1.991 56.027 58.000 0.029 0.000 0.986 30 F CB 1.554 40.384 39.000 -0.285 0.000 1.218 30 F HN 0.182 nan 8.300 nan 0.000 0.484 31 H N 1.456 120.768 119.070 0.403 0.000 3.129 31 H HA 0.317 4.873 4.556 -0.000 0.000 0.342 31 H C -3.066 172.558 175.328 0.492 0.000 1.092 31 H CA -1.448 54.871 56.048 0.452 0.000 1.310 31 H CB 3.122 33.019 29.762 0.224 0.000 1.932 31 H HN 0.505 nan 8.280 nan 0.000 0.507 32 P HA 0.041 nan 4.420 nan 0.000 0.293 32 P C 0.639 178.044 177.300 0.176 0.000 1.298 32 P CA -0.079 63.136 63.100 0.191 0.000 0.757 32 P CB 0.903 32.678 31.700 0.125 0.000 1.262 33 S N -2.701 112.803 115.700 -0.327 0.000 2.496 33 S HA 0.008 4.477 4.470 -0.000 0.000 0.224 33 S C 0.486 175.063 174.600 -0.038 0.000 0.996 33 S CA 0.172 58.000 58.200 -0.620 0.000 0.927 33 S CB -0.834 61.460 63.200 -1.510 0.000 0.774 33 S HN 0.274 nan 8.310 nan 0.000 0.524 34 D N 1.621 122.007 120.400 -0.023 0.000 2.417 34 D HA 0.514 5.154 4.640 -0.000 0.000 0.250 34 D C -0.549 175.778 176.300 0.045 0.000 1.166 34 D CA 0.375 54.368 54.000 -0.012 0.000 0.881 34 D CB 0.863 41.631 40.800 -0.054 0.000 1.164 34 D HN 0.430 nan 8.370 nan 0.000 0.467 35 I N 0.833 121.389 120.570 -0.023 0.000 2.841 35 I HA 0.171 4.340 4.170 -0.000 0.000 0.298 35 I C -1.283 174.748 176.117 -0.143 0.000 1.304 35 I CA -0.667 60.568 61.300 -0.108 0.000 1.019 35 I CB 1.783 39.543 38.000 -0.401 0.000 1.282 35 I HN 0.138 nan 8.210 nan 0.000 0.432 36 E N 6.200 126.297 120.200 -0.170 0.000 2.129 36 E HA 0.510 4.860 4.350 -0.000 0.000 0.268 36 E C -1.426 174.998 176.600 -0.294 0.000 0.900 36 E CA -0.695 55.594 56.400 -0.184 0.000 0.755 36 E CB 2.473 32.098 29.700 -0.125 0.000 1.117 36 E HN 0.250 nan 8.360 nan 0.000 0.410 37 V N 3.857 123.495 119.914 -0.460 0.000 2.443 37 V HA 0.275 4.395 4.120 -0.000 0.000 0.293 37 V C -0.594 175.201 176.094 -0.499 0.000 1.021 37 V CA -0.852 61.056 62.300 -0.652 0.000 0.848 37 V CB 1.718 32.709 31.823 -1.387 0.000 0.998 37 V HN 0.648 nan 8.190 nan 0.000 0.424 38 D N 4.297 124.524 120.400 -0.289 0.000 2.481 38 D HA 0.549 5.189 4.640 -0.000 0.000 0.244 38 D C -0.568 175.658 176.300 -0.123 0.000 1.057 38 D CA -0.356 53.543 54.000 -0.168 0.000 0.848 38 D CB 2.987 43.727 40.800 -0.101 0.000 1.388 38 D HN 0.308 nan 8.370 nan 0.000 0.475 39 L N 1.928 123.107 121.223 -0.073 0.000 2.276 39 L HA 0.395 4.735 4.340 -0.000 0.000 0.286 39 L C -0.051 176.818 176.870 -0.001 0.000 1.061 39 L CA -0.565 54.254 54.840 -0.035 0.000 0.807 39 L CB 0.740 42.778 42.059 -0.035 0.000 1.177 39 L HN 0.126 nan 8.230 nan 0.000 0.429 40 L N 4.062 125.297 121.223 0.020 0.000 2.325 40 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 40 L C -0.103 176.769 176.870 0.004 0.000 1.023 40 L CA -0.615 54.231 54.840 0.009 0.000 0.811 40 L CB 1.760 43.817 42.059 -0.003 0.000 1.249 40 L HN 0.538 nan 8.230 nan 0.000 0.431 41 K N 3.771 124.125 120.400 -0.077 0.000 2.521 41 K HA 0.245 4.565 4.320 -0.000 0.000 0.248 41 K C -0.559 175.914 176.600 -0.211 0.000 0.978 41 K CA -0.400 55.714 56.287 -0.289 0.000 0.947 41 K CB 0.407 32.785 32.500 -0.204 0.000 1.165 41 K HN 0.662 nan 8.250 nan 0.000 0.445 42 N N 3.100 121.672 118.700 -0.213 0.000 2.758 42 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 42 N C 0.489 175.961 175.510 -0.064 0.000 1.076 42 N CA 1.298 54.279 53.050 -0.115 0.000 0.696 42 N CB -1.237 37.187 38.487 -0.105 0.000 0.979 42 N HN 1.089 nan 8.380 nan 0.000 0.550 43 G N -0.891 107.878 108.800 -0.050 0.000 2.234 43 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 43 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 43 G C -0.161 174.722 174.900 -0.028 0.000 0.987 43 G CA 0.787 45.869 45.100 -0.029 0.000 0.625 43 G HN 0.567 nan 8.290 nan 0.000 0.532 44 E N 0.224 120.403 120.200 -0.036 0.000 2.179 44 E HA 0.482 4.832 4.350 -0.000 0.000 0.275 44 E C 0.351 176.938 176.600 -0.022 0.000 0.945 44 E CA -0.952 55.432 56.400 -0.027 0.000 0.792 44 E CB 1.400 31.084 29.700 -0.026 0.000 1.125 44 E HN 0.296 nan 8.360 nan 0.000 0.397 45 R N 2.989 123.480 120.500 -0.016 0.000 2.458 45 R HA 0.056 4.395 4.340 -0.000 0.000 0.303 45 R C -0.091 176.208 176.300 -0.001 0.000 1.013 45 R CA -0.298 55.795 56.100 -0.012 0.000 1.026 45 R CB 0.081 30.372 30.300 -0.016 0.000 0.948 45 R HN 0.494 nan 8.270 nan 0.000 0.417 46 I N 2.414 122.990 120.570 0.010 0.000 2.638 46 I HA 0.076 4.246 4.170 -0.000 0.000 0.286 46 I C 0.460 176.587 176.117 0.017 0.000 1.088 46 I CA 0.341 61.655 61.300 0.024 0.000 1.397 46 I CB 1.396 39.429 38.000 0.055 0.000 1.414 46 I HN 0.748 nan 8.210 nan 0.000 0.566 47 E N 3.590 123.800 120.200 0.017 0.000 2.079 47 E HA 0.033 4.383 4.350 -0.000 0.000 0.191 47 E C 0.467 177.075 176.600 0.012 0.000 0.961 47 E CA 0.542 56.950 56.400 0.013 0.000 0.823 47 E CB 0.118 29.825 29.700 0.011 0.000 0.789 47 E HN 0.578 nan 8.360 nan 0.000 0.459 48 K N 1.764 122.169 120.400 0.009 0.000 2.997 48 K HA 0.174 4.494 4.320 -0.000 0.000 0.249 48 K C -1.188 175.399 176.600 -0.021 0.000 1.284 48 K CA -0.214 56.073 56.287 -0.001 0.000 1.245 48 K CB 0.429 32.931 32.500 0.003 0.000 1.670 48 K HN -0.125 nan 8.250 nan 0.000 0.385 49 V N 2.157 122.061 119.914 -0.016 0.000 2.498 49 V HA 0.152 4.272 4.120 -0.000 0.000 0.279 49 V C 0.139 176.162 176.094 -0.118 0.000 1.048 49 V CA -0.474 61.798 62.300 -0.046 0.000 0.967 49 V CB 1.409 33.258 31.823 0.044 0.000 0.988 49 V HN 0.446 nan 8.190 nan 0.000 0.473 50 E N 2.633 122.600 120.200 -0.389 0.000 2.239 50 E HA 0.677 5.027 4.350 -0.000 0.000 0.261 50 E C -0.728 175.503 176.600 -0.616 0.000 1.016 50 E CA -0.539 55.530 56.400 -0.551 0.000 0.882 50 E CB 1.410 30.667 29.700 -0.739 0.000 1.190 50 E HN 0.973 nan 8.360 nan 0.000 0.415 51 H N -2.837 115.947 119.070 -0.476 0.000 3.008 51 H HA 0.612 5.168 4.556 -0.000 0.000 0.354 51 H C -0.845 174.445 175.328 -0.063 0.000 1.252 51 H CA -1.094 54.713 56.048 -0.402 0.000 1.117 51 H CB 0.654 29.756 29.762 -1.099 0.000 1.857 51 H HN 0.412 nan 8.280 nan 0.000 0.547 52 S N 0.485 116.283 115.700 0.163 0.000 2.596 52 S HA 0.107 4.577 4.470 -0.000 0.000 0.260 52 S C -0.274 174.387 174.600 0.102 0.000 1.336 52 S CA -0.658 57.618 58.200 0.127 0.000 0.993 52 S CB 0.385 63.693 63.200 0.180 0.000 0.923 52 S HN 0.660 nan 8.310 nan 0.000 0.567 53 D N 0.645 121.071 120.400 0.043 0.000 2.382 53 D HA 0.193 4.833 4.640 -0.000 0.000 0.245 53 D C 0.067 176.390 176.300 0.039 0.000 1.120 53 D CA -0.393 53.629 54.000 0.037 0.000 0.890 53 D CB 0.436 41.238 40.800 0.005 0.000 1.201 53 D HN 0.469 nan 8.370 nan 0.000 0.433 54 L N 1.924 123.180 121.223 0.055 0.000 2.584 54 L HA 0.060 4.400 4.340 -0.000 0.000 0.272 54 L C 0.221 177.081 176.870 -0.017 0.000 1.195 54 L CA 1.014 55.874 54.840 0.034 0.000 0.920 54 L CB 0.021 42.108 42.059 0.047 0.000 1.173 54 L HN 0.236 nan 8.230 nan 0.000 0.489 55 S N 3.777 119.351 115.700 -0.211 0.000 2.811 55 S HA 0.894 5.364 4.470 -0.000 0.000 0.311 55 S C -1.106 173.308 174.600 -0.310 0.000 1.152 55 S CA -0.467 57.526 58.200 -0.345 0.000 0.864 55 S CB 0.966 63.863 63.200 -0.505 0.000 1.226 55 S HN 0.500 nan 8.310 nan 0.000 0.541 56 F N -0.834 118.972 119.950 -0.240 0.000 2.662 56 F HA 0.811 5.338 4.527 -0.000 0.000 0.312 56 F C -0.264 175.595 175.800 0.099 0.000 1.113 56 F CA -0.925 56.989 58.000 -0.144 0.000 0.951 56 F CB 0.843 39.614 39.000 -0.382 0.000 1.344 56 F HN 0.369 nan 8.300 nan 0.000 0.462 57 S N 0.459 116.354 115.700 0.325 0.000 2.713 57 S HA 0.316 4.786 4.470 -0.000 0.000 0.277 57 S C 0.901 175.489 174.600 -0.021 0.000 1.168 57 S CA -0.876 57.408 58.200 0.140 0.000 0.994 57 S CB 1.268 64.527 63.200 0.098 0.000 1.054 57 S HN 0.701 nan 8.310 nan 0.000 0.555 58 K N 0.908 121.228 120.400 -0.133 0.000 2.209 58 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 58 K C 0.793 177.128 176.600 -0.442 0.000 1.048 58 K CA 1.392 57.505 56.287 -0.291 0.000 0.940 58 K CB -0.214 32.166 32.500 -0.201 0.000 0.729 58 K HN 0.599 nan 8.250 nan 0.000 0.451 59 D N -1.482 118.770 120.400 -0.246 0.000 2.319 59 D HA -0.118 4.522 4.640 -0.000 0.000 0.230 59 D C -0.118 176.146 176.300 -0.060 0.000 1.094 59 D CA -0.113 53.782 54.000 -0.175 0.000 0.856 59 D CB -0.438 40.342 40.800 -0.033 0.000 0.915 59 D HN 0.352 nan 8.370 nan 0.000 0.517 60 W N -0.008 121.277 121.300 -0.024 0.000 1.628 60 W HA -0.293 4.367 4.660 -0.000 0.000 0.245 60 W C 0.440 176.750 176.519 -0.349 0.000 0.995 60 W CA 0.517 57.734 57.345 -0.213 0.000 0.424 60 W CB -2.328 26.965 29.460 -0.278 0.000 2.004 60 W HN 0.203 nan 8.180 nan 0.000 1.271 61 S N 0.837 116.532 115.700 -0.009 0.000 2.580 61 S HA 0.583 5.053 4.470 -0.000 0.000 0.274 61 S C -0.181 174.247 174.600 -0.286 0.000 1.329 61 S CA -0.621 57.510 58.200 -0.115 0.000 1.036 61 S CB 0.795 63.998 63.200 0.006 0.000 0.919 61 S HN 0.064 nan 8.310 nan 0.000 0.515 62 F N 1.642 121.369 119.950 -0.372 0.000 2.370 62 F HA 0.556 5.082 4.527 -0.000 0.000 0.324 62 F C 0.258 175.699 175.800 -0.597 0.000 1.116 62 F CA -0.575 57.082 58.000 -0.571 0.000 1.123 62 F CB 0.715 39.147 39.000 -0.948 0.000 1.238 62 F HN 0.762 nan 8.300 nan 0.000 0.536 63 Y N -0.494 119.782 120.300 -0.040 0.000 2.544 63 Y HA 0.830 5.380 4.550 -0.000 0.000 0.342 63 Y C -2.064 174.007 175.900 0.285 0.000 1.062 63 Y CA -1.816 56.347 58.100 0.105 0.000 1.023 63 Y CB 1.203 39.738 38.460 0.125 0.000 1.308 63 Y HN 0.464 nan 8.280 nan 0.000 0.457 64 L N 3.734 125.256 121.223 0.500 0.000 2.472 64 L HA 0.483 4.823 4.340 -0.000 0.000 0.260 64 L C -1.651 175.534 176.870 0.525 0.000 0.963 64 L CA -1.052 54.047 54.840 0.431 0.000 0.829 64 L CB 2.544 44.841 42.059 0.396 0.000 1.348 64 L HN 0.731 nan 8.230 nan 0.000 0.408 65 L N 2.641 124.155 121.223 0.483 0.000 2.265 65 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 65 L C -1.255 175.838 176.870 0.371 0.000 1.033 65 L CA 0.102 55.231 54.840 0.482 0.000 0.814 65 L CB 0.662 42.950 42.059 0.383 0.000 1.203 65 L HN 0.254 nan 8.230 nan 0.000 0.423 66 Y N 5.577 126.050 120.300 0.288 0.000 2.342 66 Y HA 0.595 5.145 4.550 -0.000 0.000 0.334 66 Y C -0.607 175.403 175.900 0.183 0.000 1.067 66 Y CA -0.177 58.032 58.100 0.182 0.000 1.128 66 Y CB 1.322 39.813 38.460 0.053 0.000 1.200 66 Y HN 0.576 nan 8.280 nan 0.000 0.464 67 Y N -0.721 119.652 120.300 0.123 0.000 2.552 67 Y HA 0.745 5.295 4.550 -0.000 0.000 0.337 67 Y C -1.012 174.949 175.900 0.102 0.000 1.094 67 Y CA -1.320 56.812 58.100 0.052 0.000 1.028 67 Y CB 1.686 40.156 38.460 0.017 0.000 1.321 67 Y HN 0.501 nan 8.280 nan 0.000 0.456 68 T N 1.306 115.968 114.554 0.180 0.000 2.916 68 T HA 0.286 4.636 4.350 -0.000 0.000 0.305 68 T C -1.427 173.364 174.700 0.151 0.000 1.119 68 T CA -0.656 61.524 62.100 0.133 0.000 1.008 68 T CB 1.554 70.423 68.868 0.002 0.000 1.129 68 T HN 0.872 nan 8.240 nan 0.000 0.480 69 E N 2.586 122.776 120.200 -0.017 0.000 2.480 69 E HA 0.409 4.759 4.350 -0.000 0.000 0.258 69 E C -0.685 175.849 176.600 -0.109 0.000 0.984 69 E CA 0.099 56.213 56.400 -0.476 0.000 0.930 69 E CB 0.193 29.641 29.700 -0.420 0.000 0.936 69 E HN 0.408 nan 8.360 nan 0.000 0.466 70 F N 0.913 120.617 119.950 -0.409 0.000 2.685 70 F HA 0.591 5.118 4.527 -0.000 0.000 0.315 70 F C -1.314 174.337 175.800 -0.250 0.000 1.126 70 F CA -1.333 56.491 58.000 -0.292 0.000 0.950 70 F CB 1.367 40.115 39.000 -0.420 0.000 1.360 70 F HN 0.091 nan 8.300 nan 0.000 0.469 71 T N 3.796 118.065 114.554 -0.476 0.000 2.934 71 T HA 0.438 4.788 4.350 -0.000 0.000 0.328 71 T C -2.866 171.555 174.700 -0.465 0.000 1.068 71 T CA -1.094 60.702 62.100 -0.505 0.000 1.018 71 T CB 1.150 69.895 68.868 -0.204 0.000 1.009 71 T HN 0.424 nan 8.240 nan 0.000 0.471 72 P HA 0.260 nan 4.420 nan 0.000 0.269 72 P C -0.135 177.187 177.300 0.037 0.000 1.209 72 P CA -0.044 62.951 63.100 -0.175 0.000 0.776 72 P CB 0.581 32.255 31.700 -0.044 0.000 0.876 73 T N -2.766 111.898 114.554 0.183 0.000 2.812 73 T HA 0.256 4.606 4.350 -0.000 0.000 0.294 73 T C 0.803 175.592 174.700 0.148 0.000 1.159 73 T CA -0.676 61.500 62.100 0.127 0.000 1.008 73 T CB 1.661 70.592 68.868 0.105 0.000 1.289 73 T HN 0.373 nan 8.240 nan 0.000 0.514 74 E N -0.032 120.223 120.200 0.092 0.000 2.274 74 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 74 E C 1.746 178.394 176.600 0.079 0.000 0.996 74 E CA 0.740 57.185 56.400 0.075 0.000 0.840 74 E CB 0.064 29.790 29.700 0.043 0.000 0.772 74 E HN 0.614 nan 8.360 nan 0.000 0.491 75 K N 0.724 121.172 120.400 0.081 0.000 1.980 75 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 75 K C 0.097 176.739 176.600 0.069 0.000 1.043 75 K CA 1.151 57.475 56.287 0.061 0.000 0.938 75 K CB 0.130 32.658 32.500 0.047 0.000 0.724 75 K HN 0.012 nan 8.250 nan 0.000 0.438 76 D N 2.205 122.664 120.400 0.099 0.000 2.424 76 D HA 0.001 4.641 4.640 -0.000 0.000 0.244 76 D C -0.427 175.911 176.300 0.065 0.000 1.134 76 D CA 0.521 54.537 54.000 0.027 0.000 0.881 76 D CB 1.002 41.810 40.800 0.013 0.000 1.191 76 D HN 0.267 nan 8.370 nan 0.000 0.445 77 E N 1.043 121.207 120.200 -0.061 0.000 2.242 77 E HA 0.347 4.696 4.350 -0.000 0.000 0.275 77 E C -0.826 175.692 176.600 -0.136 0.000 1.002 77 E CA -0.518 55.901 56.400 0.032 0.000 0.841 77 E CB 1.180 30.895 29.700 0.024 0.000 1.109 77 E HN 0.351 nan 8.360 nan 0.000 0.394 78 Y N -0.160 120.298 120.300 0.263 0.000 2.512 78 Y HA 0.625 5.175 4.550 -0.000 0.000 0.348 78 Y C -0.043 175.965 175.900 0.180 0.000 0.990 78 Y CA -0.642 57.577 58.100 0.199 0.000 1.033 78 Y CB 2.326 40.896 38.460 0.185 0.000 1.259 78 Y HN 0.610 nan 8.280 nan 0.000 0.461 79 A N 0.623 123.580 122.820 0.229 0.000 2.588 79 A HA 0.719 5.039 4.320 -0.000 0.000 0.290 79 A C -1.880 175.748 177.584 0.072 0.000 1.136 79 A CA -0.748 51.381 52.037 0.153 0.000 0.681 79 A CB 1.193 20.253 19.000 0.100 0.000 1.282 79 A HN 0.823 nan 8.150 nan 0.000 0.421 80 c N 0.504 119.131 118.600 0.045 0.000 2.408 80 c HA 0.831 5.401 4.570 -0.000 0.000 0.321 80 c C -0.046 174.025 174.090 -0.032 0.000 1.245 80 c CA -0.466 55.854 56.329 -0.014 0.000 1.523 80 c CB 0.419 42.919 42.510 -0.016 0.000 2.178 80 c HN 0.873 nan 8.230 nan 0.000 0.488 81 R N 4.710 125.168 120.500 -0.071 0.000 2.343 81 R HA 0.761 5.101 4.340 -0.000 0.000 0.320 81 R C -1.690 174.535 176.300 -0.125 0.000 0.956 81 R CA -0.321 55.734 56.100 -0.075 0.000 0.836 81 R CB 1.332 31.595 30.300 -0.061 0.000 1.151 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 4.405 124.252 119.914 -0.112 0.000 2.540 82 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 82 V C -0.674 175.356 176.094 -0.107 0.000 1.035 82 V CA -0.919 61.290 62.300 -0.151 0.000 0.873 82 V CB 1.822 33.548 31.823 -0.161 0.000 0.992 82 V HN 0.737 nan 8.190 nan 0.000 0.428 83 N N 2.471 121.102 118.700 -0.114 0.000 2.238 83 N HA 0.528 5.268 4.740 -0.000 0.000 0.302 83 N C -1.274 174.220 175.510 -0.026 0.000 1.072 83 N CA -0.445 52.568 53.050 -0.062 0.000 0.792 83 N CB 1.717 40.167 38.487 -0.062 0.000 1.425 83 N HN 0.900 nan 8.380 nan 0.000 0.478 84 H N 1.607 120.610 119.070 -0.111 0.000 3.008 84 H HA 0.231 4.787 4.556 -0.000 0.000 0.354 84 H C -0.024 175.279 175.328 -0.043 0.000 1.252 84 H CA -0.563 55.426 56.048 -0.098 0.000 1.117 84 H CB 1.875 31.571 29.762 -0.110 0.000 1.857 84 H HN 0.273 nan 8.280 nan 0.000 0.547 85 V N 2.486 122.060 119.914 -0.566 0.000 2.594 85 V HA -0.197 3.923 4.120 -0.000 0.000 0.253 85 V C 2.046 178.069 176.094 -0.118 0.000 1.069 85 V CA 2.858 64.972 62.300 -0.309 0.000 1.082 85 V CB -0.636 30.987 31.823 -0.334 0.000 0.680 85 V HN 0.907 nan 8.190 nan 0.000 0.469 86 T N -1.909 112.661 114.554 0.026 0.000 3.118 86 T HA 0.138 4.488 4.350 -0.000 0.000 0.260 86 T C 0.555 175.316 174.700 0.102 0.000 1.139 86 T CA 0.288 62.480 62.100 0.154 0.000 1.085 86 T CB -0.398 68.658 68.868 0.313 0.000 0.934 86 T HN 0.368 nan 8.240 nan 0.000 0.518 87 L N 1.661 122.930 121.223 0.077 0.000 2.287 87 L HA 0.408 4.748 4.340 -0.000 0.000 0.287 87 L C 1.265 178.144 176.870 0.016 0.000 1.022 87 L CA -0.722 54.145 54.840 0.046 0.000 0.814 87 L CB 1.700 43.784 42.059 0.041 0.000 1.217 87 L HN 0.020 nan 8.230 nan 0.000 0.420 88 S N 1.871 117.579 115.700 0.013 0.000 2.365 88 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 88 S C 0.475 175.073 174.600 -0.003 0.000 1.039 88 S CA 1.357 59.559 58.200 0.003 0.000 1.033 88 S CB -0.194 63.009 63.200 0.006 0.000 0.887 88 S HN 0.769 nan 8.310 nan 0.000 0.447 89 Q N -0.083 119.716 119.800 -0.002 0.000 2.456 89 Q HA 0.588 4.928 4.340 -0.000 0.000 0.283 89 Q C -3.373 172.621 176.000 -0.011 0.000 1.084 89 Q CA -2.669 53.129 55.803 -0.008 0.000 0.801 89 Q CB 0.774 29.509 28.738 -0.006 0.000 1.434 89 Q HN -0.089 nan 8.270 nan 0.000 0.419 90 P HA 0.006 nan 4.420 nan 0.000 0.267 90 P C -1.174 176.113 177.300 -0.021 0.000 1.200 90 P CA -0.157 62.927 63.100 -0.027 0.000 0.772 90 P CB 0.471 32.149 31.700 -0.036 0.000 0.855 91 K N 2.560 122.945 120.400 -0.026 0.000 2.183 91 K HA 0.485 4.805 4.320 -0.000 0.000 0.274 91 K C -0.803 175.787 176.600 -0.018 0.000 1.009 91 K CA -0.393 55.885 56.287 -0.016 0.000 0.888 91 K CB 0.269 32.761 32.500 -0.013 0.000 1.078 91 K HN 0.351 nan 8.250 nan 0.000 0.459 92 I N 4.359 124.927 120.570 -0.003 0.000 2.378 92 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 92 I C -0.951 175.180 176.117 0.024 0.000 0.992 92 I CA -1.107 60.197 61.300 0.005 0.000 1.154 92 I CB 1.944 39.948 38.000 0.006 0.000 1.315 92 I HN 0.227 nan 8.210 nan 0.000 0.448 93 V N 6.636 126.573 119.914 0.039 0.000 2.407 93 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 93 V C 0.085 176.239 176.094 0.101 0.000 1.018 93 V CA -0.931 61.408 62.300 0.067 0.000 0.842 93 V CB 1.655 33.522 31.823 0.075 0.000 0.996 93 V HN 0.624 nan 8.190 nan 0.000 0.426 94 K N 3.081 123.545 120.400 0.107 0.000 2.270 94 K HA 0.150 4.470 4.320 -0.000 0.000 0.276 94 K C -0.485 176.250 176.600 0.224 0.000 1.023 94 K CA -0.490 55.885 56.287 0.147 0.000 0.955 94 K CB 1.085 33.645 32.500 0.099 0.000 0.975 94 K HN 0.670 nan 8.250 nan 0.000 0.471 95 W N 4.704 126.062 121.300 0.096 0.000 2.529 95 W HA -0.011 4.649 4.660 -0.000 0.000 0.319 95 W C -0.421 176.170 176.519 0.121 0.000 1.362 95 W CA -0.117 57.294 57.345 0.110 0.000 1.348 95 W CB 0.035 29.566 29.460 0.117 0.000 1.403 95 W HN 0.394 nan 8.180 nan 0.000 0.519 96 D N 5.550 125.793 120.400 -0.262 0.000 2.392 96 D HA 0.157 4.797 4.640 -0.000 0.000 0.228 96 D C 1.406 177.366 176.300 -0.567 0.000 1.074 96 D CA -0.364 53.402 54.000 -0.391 0.000 0.838 96 D CB 0.855 41.579 40.800 -0.126 0.000 1.067 96 D HN 0.586 nan 8.370 nan 0.000 0.511 97 R N 2.202 122.180 120.500 -0.869 0.000 2.178 97 R HA -0.182 4.158 4.340 -0.000 0.000 0.257 97 R C 0.293 176.510 176.300 -0.138 0.000 1.163 97 R CA 1.653 57.440 56.100 -0.523 0.000 0.981 97 R CB 0.236 30.275 30.300 -0.434 0.000 0.878 97 R HN 0.461 nan 8.270 nan 0.000 0.454 98 D N -0.893 119.432 120.400 -0.124 0.000 2.328 98 D HA 0.085 4.725 4.640 -0.000 0.000 0.226 98 D C 0.409 176.708 176.300 -0.001 0.000 1.066 98 D CA 0.651 54.628 54.000 -0.039 0.000 0.861 98 D CB 0.337 41.111 40.800 -0.043 0.000 0.912 98 D HN 0.263 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.614 119.600 0.024 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.337 55.300 0.062 0.000 0.988 99 M CB 0.000 32.633 32.600 0.055 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411