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 3kiw_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.290 176.300 -0.016 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 2 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 3 V N 4.081 123.990 119.914 -0.009 0.000 0.497 3 V HA -0.579 3.541 4.120 -0.000 0.000 0.092 3 V C 2.280 178.363 176.094 -0.018 0.000 2.331 3 V CA 3.076 65.371 62.300 -0.008 0.000 3.613 3 V CB -1.456 30.360 31.823 -0.011 0.000 0.899 3 V HN 0.878 nan 8.190 nan 0.000 0.942 4 K N 0.846 121.221 120.400 -0.042 0.000 2.032 4 K HA -0.189 4.131 4.320 -0.000 0.000 0.218 4 K C 0.935 177.454 176.600 -0.136 0.000 1.054 4 K CA 1.994 58.228 56.287 -0.089 0.000 0.941 4 K CB -0.447 31.977 32.500 -0.125 0.000 0.720 4 K HN 0.554 nan 8.250 nan 0.000 0.449 5 M N 2.353 121.887 119.600 -0.109 0.000 2.079 5 M HA -0.247 4.233 4.480 -0.000 0.000 0.459 5 M C 0.104 176.474 176.300 0.117 0.000 1.012 5 M CA 1.715 57.013 55.300 -0.005 0.000 0.603 5 M CB -0.721 31.905 32.600 0.043 0.000 1.802 5 M HN 0.724 nan 8.290 nan 0.000 0.556 6 H N -1.874 117.221 119.070 0.041 0.000 2.887 6 H HA 0.385 4.941 4.556 -0.000 0.000 0.290 6 H C 0.703 176.031 175.328 -0.000 0.000 1.429 6 H CA -1.052 55.027 56.048 0.051 0.000 1.137 6 H CB 0.428 30.222 29.762 0.054 0.000 1.824 6 H HN 0.297 nan 8.280 nan 0.000 0.520 7 V N -1.268 118.667 119.914 0.034 0.000 2.285 7 V HA -0.384 3.736 4.120 -0.000 0.000 0.259 7 V C 0.468 176.493 176.094 -0.116 0.000 1.088 7 V CA 2.337 64.601 62.300 -0.061 0.000 1.098 7 V CB -1.332 30.449 31.823 -0.069 0.000 0.738 7 V HN 0.632 nan 8.190 nan 0.000 0.461 8 K N -0.203 120.052 120.400 -0.241 0.000 2.307 8 K HA 0.700 5.020 4.320 -0.000 0.000 0.239 8 K C 0.309 176.833 176.600 -0.127 0.000 1.083 8 K CA -0.452 55.738 56.287 -0.162 0.000 0.913 8 K CB 1.316 33.719 32.500 -0.162 0.000 1.322 8 K HN 0.512 nan 8.250 nan 0.000 0.514 9 K N -1.870 118.482 120.400 -0.081 0.000 2.832 9 K HA 0.305 4.625 4.320 -0.000 0.000 0.279 9 K C 0.670 177.248 176.600 -0.037 0.000 2.110 9 K CA -0.372 55.888 56.287 -0.045 0.000 1.163 9 K CB -0.098 32.392 32.500 -0.018 0.000 2.731 9 K HN 0.478 nan 8.250 nan 0.000 0.582 10 G N 2.364 111.150 108.800 -0.024 0.000 3.863 10 G HA2 0.190 4.151 3.960 -0.000 0.000 0.290 10 G HA3 0.190 4.151 3.960 -0.000 0.000 0.290 10 G C -0.573 174.316 174.900 -0.018 0.000 1.018 10 G CA -0.012 45.077 45.100 -0.020 0.000 0.824 10 G HN 0.511 nan 8.290 nan 0.000 0.507 11 D N -0.375 120.012 120.400 -0.023 0.000 2.430 11 D HA 0.450 5.090 4.640 -0.000 0.000 0.285 11 D C -0.113 176.175 176.300 -0.019 0.000 1.210 11 D CA -0.336 53.653 54.000 -0.018 0.000 1.080 11 D CB 0.108 40.897 40.800 -0.019 0.000 1.134 11 D HN -0.180 nan 8.370 nan 0.000 0.562 12 T N -0.232 114.312 114.554 -0.016 0.000 2.772 12 T HA 0.474 4.824 4.350 -0.000 0.000 0.288 12 T C -0.453 174.238 174.700 -0.015 0.000 0.994 12 T CA -0.612 61.480 62.100 -0.013 0.000 0.951 12 T CB 1.039 69.902 68.868 -0.007 0.000 0.933 12 T HN 0.275 nan 8.240 nan 0.000 0.447 13 V N 4.146 124.049 119.914 -0.017 0.000 3.420 13 V HA 0.868 4.988 4.120 -0.000 0.000 0.295 13 V C -1.205 174.885 176.094 -0.008 0.000 1.201 13 V CA -0.845 61.444 62.300 -0.019 0.000 0.995 13 V CB 1.991 33.795 31.823 -0.031 0.000 1.244 13 V HN 0.728 nan 8.190 nan 0.000 0.466 14 L N 0.726 121.946 121.223 -0.005 0.000 2.493 14 L HA 0.648 4.988 4.340 -0.000 0.000 0.265 14 L C -0.767 176.110 176.870 0.011 0.000 0.954 14 L CA -0.085 54.758 54.840 0.006 0.000 0.844 14 L CB 1.680 43.742 42.059 0.006 0.000 1.302 14 L HN 0.393 nan 8.230 nan 0.000 0.405 15 V N 3.453 123.382 119.914 0.025 0.000 3.185 15 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 15 V C 1.034 177.147 176.094 0.032 0.000 1.090 15 V CA 0.601 62.922 62.300 0.035 0.000 1.107 15 V CB 1.313 33.176 31.823 0.068 0.000 1.061 15 V HN 1.063 nan 8.190 nan 0.000 0.480 16 A N 0.903 123.742 122.820 0.032 0.000 2.574 16 A HA 0.445 4.765 4.320 -0.000 0.000 0.246 16 A C 0.778 178.376 177.584 0.024 0.000 1.025 16 A CA 0.548 52.599 52.037 0.024 0.000 1.043 16 A CB 0.303 19.311 19.000 0.013 0.000 1.177 16 A HN 1.049 nan 8.150 nan 0.000 0.526 17 S N -2.323 113.399 115.700 0.036 0.000 2.462 17 S HA 0.330 4.800 4.470 -0.000 0.000 0.269 17 S C 1.272 175.906 174.600 0.057 0.000 1.005 17 S CA 0.764 58.983 58.200 0.033 0.000 1.260 17 S CB -0.980 62.227 63.200 0.012 0.000 0.990 17 S HN 1.237 nan 8.310 nan 0.000 0.477 18 G N 1.904 110.757 108.800 0.088 0.000 2.518 18 G HA2 0.269 4.229 3.960 -0.000 0.000 0.284 18 G HA3 0.269 4.229 3.960 -0.000 0.000 0.284 18 G C 0.357 175.362 174.900 0.174 0.000 1.362 18 G CA -0.209 44.974 45.100 0.139 0.000 1.065 18 G HN 0.402 nan 8.290 nan 0.000 0.561 19 K N -1.096 119.470 120.400 0.277 0.000 2.504 19 K HA 0.018 4.338 4.320 -0.000 0.000 0.195 19 K C 0.450 177.057 176.600 0.011 0.000 1.036 19 K CA 0.680 57.048 56.287 0.135 0.000 0.984 19 K CB 0.047 32.628 32.500 0.136 0.000 0.788 19 K HN 0.452 nan 8.250 nan 0.000 0.488 20 Y N 1.278 121.581 120.300 0.005 0.000 2.746 20 Y HA 0.150 4.700 4.550 -0.000 0.000 0.312 20 Y C 0.314 176.215 175.900 0.002 0.000 1.117 20 Y CA -1.109 56.993 58.100 0.003 0.000 1.324 20 Y CB -0.212 38.251 38.460 0.005 0.000 1.173 20 Y HN -0.266 nan 8.280 nan 0.000 0.529 21 K N 1.848 122.306 120.400 0.097 0.000 2.440 21 K HA 0.055 4.375 4.320 -0.000 0.000 0.275 21 K C 0.594 177.220 176.600 0.042 0.000 1.082 21 K CA 0.999 57.320 56.287 0.057 0.000 1.135 21 K CB -0.427 32.089 32.500 0.027 0.000 0.864 21 K HN 0.746 nan 8.250 nan 0.000 0.479 22 G N 4.899 113.725 108.800 0.044 0.000 2.515 22 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.208 22 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.208 22 G C 0.175 175.098 174.900 0.038 0.000 0.737 22 G CA -0.169 44.950 45.100 0.032 0.000 0.987 22 G HN 0.677 nan 8.290 nan 0.000 0.307 23 R N 0.825 121.352 120.500 0.046 0.000 2.496 23 R HA 0.206 4.546 4.340 -0.000 0.000 0.369 23 R C 0.856 177.179 176.300 0.040 0.000 0.896 23 R CA 0.263 56.394 56.100 0.053 0.000 1.147 23 R CB 0.294 30.655 30.300 0.102 0.000 1.697 23 R HN 1.298 nan 8.270 nan 0.000 0.518 24 V N 1.006 120.935 119.914 0.026 0.000 4.451 24 V HA -0.221 3.899 4.120 -0.000 0.000 0.475 24 V C 0.515 176.619 176.094 0.016 0.000 0.684 24 V CA 1.379 63.689 62.300 0.016 0.000 1.843 24 V CB -0.986 30.845 31.823 0.012 0.000 2.191 24 V HN 0.490 nan 8.190 nan 0.000 0.499 25 G N 3.741 112.546 108.800 0.009 0.000 2.660 25 G HA2 0.652 4.612 3.960 -0.000 0.000 0.294 25 G HA3 0.652 4.612 3.960 -0.000 0.000 0.294 25 G C -0.897 174.000 174.900 -0.004 0.000 1.369 25 G CA -0.816 44.287 45.100 0.005 0.000 0.912 25 G HN 0.720 nan 8.290 nan 0.000 0.479 26 K N -0.405 119.992 120.400 -0.005 0.000 2.627 26 K HA 0.549 4.869 4.320 -0.000 0.000 0.269 26 K C 0.562 177.152 176.600 -0.017 0.000 1.029 26 K CA -0.612 55.669 56.287 -0.010 0.000 1.026 26 K CB 0.742 33.238 32.500 -0.006 0.000 1.350 26 K HN 0.297 nan 8.250 nan 0.000 0.506 27 V N 2.269 122.172 119.914 -0.017 0.000 3.121 27 V HA -0.217 3.903 4.120 -0.000 0.000 0.277 27 V C 0.103 176.180 176.094 -0.028 0.000 1.474 27 V CA 1.149 63.436 62.300 -0.022 0.000 1.468 27 V CB -0.535 31.278 31.823 -0.016 0.000 0.819 27 V HN 0.665 nan 8.190 nan 0.000 0.450 28 K N 2.706 123.082 120.400 -0.041 0.000 2.675 28 K HA 0.304 4.624 4.320 -0.000 0.000 0.213 28 K C 0.409 176.980 176.600 -0.047 0.000 1.074 28 K CA -0.324 55.933 56.287 -0.050 0.000 1.172 28 K CB 0.134 32.591 32.500 -0.072 0.000 0.927 28 K HN 0.704 nan 8.250 nan 0.000 0.471 29 E N 0.439 120.619 120.200 -0.032 0.000 1.948 29 E HA -0.203 4.147 4.350 -0.000 0.000 0.176 29 E C -0.346 176.239 176.600 -0.025 0.000 1.347 29 E CA 0.397 56.784 56.400 -0.023 0.000 0.652 29 E CB -1.816 27.874 29.700 -0.017 0.000 1.039 29 E HN 0.087 nan 8.360 nan 0.000 0.304 30 V N 0.940 120.834 119.914 -0.033 0.000 3.098 30 V HA -0.228 3.892 4.120 -0.000 0.000 0.298 30 V C 1.791 177.891 176.094 0.009 0.000 1.200 30 V CA 0.408 62.693 62.300 -0.025 0.000 1.321 30 V CB 0.247 32.064 31.823 -0.011 0.000 0.947 30 V HN 0.349 nan 8.190 nan 0.000 0.513 31 L N 4.229 125.468 121.223 0.026 0.000 2.255 31 L HA 0.192 4.532 4.340 -0.000 0.000 0.196 31 L C -0.187 176.694 176.870 0.019 0.000 1.202 31 L CA 1.355 56.206 54.840 0.019 0.000 0.819 31 L CB -2.169 39.896 42.059 0.010 0.000 1.006 31 L HN 0.638 nan 8.230 nan 0.000 0.480 32 P HA 0.103 nan 4.420 nan 0.000 0.278 32 P C 1.078 178.387 177.300 0.015 0.000 1.502 32 P CA 0.111 63.205 63.100 -0.011 0.000 1.114 32 P CB 0.528 32.084 31.700 -0.239 0.000 1.541 33 K N 2.328 122.731 120.400 0.006 0.000 2.090 33 K HA -0.195 4.125 4.320 -0.000 0.000 0.218 33 K C 1.106 177.719 176.600 0.021 0.000 1.055 33 K CA 1.928 58.220 56.287 0.008 0.000 0.941 33 K CB -0.118 32.383 32.500 0.002 0.000 0.722 33 K HN 0.108 nan 8.250 nan 0.000 0.458 34 K N -0.574 119.840 120.400 0.023 0.000 2.397 34 K HA -0.000 4.320 4.320 -0.000 0.000 0.202 34 K C -0.675 175.956 176.600 0.053 0.000 1.022 34 K CA -0.127 56.172 56.287 0.020 0.000 1.141 34 K CB 0.093 32.593 32.500 -0.000 0.000 0.857 34 K HN 0.227 nan 8.250 nan 0.000 0.514 35 Y N 0.766 121.025 120.300 -0.068 0.000 2.980 35 Y HA -0.400 4.150 4.550 -0.000 0.000 0.199 35 Y C -0.423 175.441 175.900 -0.061 0.000 1.319 35 Y CA 0.265 58.341 58.100 -0.039 0.000 0.877 35 Y CB -1.185 37.200 38.460 -0.124 0.000 1.259 35 Y HN 0.310 nan 8.280 nan 0.000 0.437 36 A N 0.161 122.930 122.820 -0.086 0.000 2.525 36 A HA 0.923 5.243 4.320 -0.000 0.000 0.291 36 A C -0.104 177.415 177.584 -0.108 0.000 1.268 36 A CA -0.214 51.767 52.037 -0.094 0.000 0.712 36 A CB 0.879 19.852 19.000 -0.046 0.000 1.320 36 A HN 0.974 nan 8.150 nan 0.000 0.456 37 V N -3.956 115.908 119.914 -0.084 0.000 7.022 37 V HA 0.814 4.934 4.120 -0.000 0.000 0.242 37 V C 0.555 176.614 176.094 -0.059 0.000 1.627 37 V CA 0.507 62.754 62.300 -0.088 0.000 0.737 37 V CB 0.488 32.250 31.823 -0.102 0.000 1.827 37 V HN 1.420 nan 8.190 nan 0.000 0.336 38 I N -3.052 117.484 120.570 -0.057 0.000 5.417 38 I HA 0.162 4.332 4.170 -0.000 0.000 0.339 38 I C 0.860 176.947 176.117 -0.050 0.000 0.801 38 I CA 1.340 62.609 61.300 -0.051 0.000 1.713 38 I CB 0.125 38.102 38.000 -0.038 0.000 2.787 38 I HN 0.629 nan 8.210 nan 0.000 0.916 39 V N 1.521 121.410 119.914 -0.042 0.000 0.690 39 V HA -0.410 3.710 4.120 -0.000 0.000 0.092 39 V C 1.014 177.097 176.094 -0.019 0.000 0.787 39 V CA 2.339 64.622 62.300 -0.029 0.000 3.100 39 V CB -1.143 30.664 31.823 -0.026 0.000 0.193 39 V HN 0.551 nan 8.190 nan 0.000 0.096 40 E N 0.604 120.798 120.200 -0.009 0.000 2.744 40 E HA 0.339 4.689 4.350 -0.000 0.000 0.210 40 E C 0.337 176.953 176.600 0.027 0.000 0.950 40 E CA 0.800 57.206 56.400 0.009 0.000 1.282 40 E CB 0.935 30.648 29.700 0.022 0.000 1.123 40 E HN 0.888 nan 8.360 nan 0.000 0.544 41 G N 0.258 109.053 108.800 -0.008 0.000 2.753 41 G HA2 0.469 4.429 3.960 -0.000 0.000 0.285 41 G HA3 0.469 4.429 3.960 -0.000 0.000 0.285 41 G C 0.059 174.737 174.900 -0.370 0.000 1.344 41 G CA -0.505 44.580 45.100 -0.024 0.000 1.050 41 G HN -0.046 nan 8.290 nan 0.000 0.532 42 V N 0.225 119.398 119.914 -1.234 0.000 4.079 42 V HA -0.212 3.908 4.120 -0.000 0.000 0.492 42 V C -0.975 174.934 176.094 -0.309 0.000 0.683 42 V CA 0.959 62.635 62.300 -1.041 0.000 1.948 42 V CB -1.459 29.948 31.823 -0.693 0.000 2.331 42 V HN 0.968 nan 8.190 nan 0.000 0.505 43 N N 5.038 123.682 118.700 -0.094 0.000 2.425 43 N HA 0.802 5.542 4.740 -0.000 0.000 0.289 43 N C -1.025 174.512 175.510 0.044 0.000 1.074 43 N CA -0.734 52.316 53.050 -0.000 0.000 0.905 43 N CB 2.022 40.535 38.487 0.044 0.000 1.586 43 N HN 0.569 nan 8.380 nan 0.000 0.490 44 I N 1.221 121.810 120.570 0.031 0.000 2.476 44 I HA 0.252 4.422 4.170 -0.000 0.000 0.281 44 I C -0.246 175.904 176.117 0.056 0.000 1.040 44 I CA -1.279 60.049 61.300 0.046 0.000 1.094 44 I CB 1.737 39.763 38.000 0.044 0.000 1.219 44 I HN 0.240 nan 8.210 nan 0.000 0.450 45 V N 5.423 125.364 119.914 0.045 0.000 3.036 45 V HA -0.235 3.885 4.120 -0.000 0.000 0.283 45 V C 0.721 176.938 176.094 0.204 0.000 1.064 45 V CA 0.946 63.281 62.300 0.059 0.000 1.222 45 V CB -1.016 30.760 31.823 -0.078 0.000 0.785 45 V HN 0.728 nan 8.190 nan 0.000 0.433 46 K N 4.555 125.070 120.400 0.192 0.000 2.183 46 K HA 0.330 4.650 4.320 -0.000 0.000 0.274 46 K C 0.968 177.661 176.600 0.156 0.000 1.009 46 K CA -0.931 55.448 56.287 0.154 0.000 0.888 46 K CB 1.095 33.619 32.500 0.040 0.000 1.078 46 K HN 0.366 nan 8.250 nan 0.000 0.459 47 K N 2.723 123.066 120.400 -0.095 0.000 2.113 47 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 47 K C 0.115 176.476 176.600 -0.399 0.000 1.047 47 K CA 1.266 57.217 56.287 -0.559 0.000 0.928 47 K CB -0.574 31.614 32.500 -0.520 0.000 0.716 47 K HN 0.831 nan 8.250 nan 0.000 0.446 48 A N 0.781 123.436 122.820 -0.275 0.000 1.716 48 A HA -0.167 4.153 4.320 -0.000 0.000 0.234 48 A C 0.297 177.685 177.584 -0.326 0.000 1.206 48 A CA 0.330 52.160 52.037 -0.345 0.000 0.747 48 A CB -1.648 17.008 19.000 -0.575 0.000 1.176 48 A HN 0.038 nan 8.150 nan 0.000 0.274 49 V N 2.675 122.457 119.914 -0.220 0.000 3.393 49 V HA 0.036 4.156 4.120 -0.000 0.000 0.296 49 V C 1.288 177.333 176.094 -0.082 0.000 1.204 49 V CA 1.204 63.418 62.300 -0.144 0.000 1.323 49 V CB 0.030 31.800 31.823 -0.089 0.000 1.017 49 V HN 1.090 nan 8.190 nan 0.000 0.511 50 R N 2.025 122.509 120.500 -0.027 0.000 2.272 50 R HA 0.521 4.861 4.340 -0.000 0.000 0.334 50 R C -1.126 175.216 176.300 0.070 0.000 1.117 50 R CA -0.194 55.933 56.100 0.045 0.000 0.966 50 R CB -0.165 30.158 30.300 0.038 0.000 1.049 50 R HN 0.301 nan 8.270 nan 0.000 0.477 51 V N 2.505 122.501 119.914 0.137 0.000 2.487 51 V HA 0.217 4.337 4.120 -0.000 0.000 0.298 51 V C 0.892 177.044 176.094 0.096 0.000 1.028 51 V CA -0.730 61.636 62.300 0.109 0.000 0.860 51 V CB 1.723 33.621 31.823 0.125 0.000 0.991 51 V HN 0.888 nan 8.190 nan 0.000 0.427 52 S N 4.886 120.615 115.700 0.048 0.000 2.368 52 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 52 S C -0.397 174.196 174.600 -0.012 0.000 1.044 52 S CA 2.331 60.543 58.200 0.020 0.000 1.062 52 S CB -1.119 62.087 63.200 0.011 0.000 0.931 52 S HN 0.807 nan 8.310 nan 0.000 0.440 53 P HA -0.200 nan 4.420 nan 0.000 0.229 53 P C 0.961 178.191 177.300 -0.117 0.000 1.152 53 P CA 1.986 65.058 63.100 -0.047 0.000 0.915 53 P CB 0.039 31.725 31.700 -0.022 0.000 0.784 54 K N -6.048 114.231 120.400 -0.202 0.000 2.552 54 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 54 K C -0.072 176.221 176.600 -0.512 0.000 1.785 54 K CA 0.031 56.079 56.287 -0.397 0.000 1.076 54 K CB 0.666 32.818 32.500 -0.581 0.000 1.559 54 K HN 0.014 nan 8.250 nan 0.000 0.591 55 Y N 1.472 121.776 120.300 0.007 0.000 2.736 55 Y HA 0.191 4.741 4.550 -0.000 0.000 0.293 55 Y C -1.922 173.984 175.900 0.009 0.000 1.062 55 Y CA -2.336 55.770 58.100 0.011 0.000 1.247 55 Y CB 0.002 38.468 38.460 0.010 0.000 1.200 55 Y HN -0.013 nan 8.280 nan 0.000 0.552 56 P HA -0.306 nan 4.420 nan 0.000 0.224 56 P C 0.697 178.040 177.300 0.072 0.000 1.153 56 P CA 1.787 64.923 63.100 0.060 0.000 0.947 56 P CB 0.703 32.420 31.700 0.028 0.000 0.790 57 Q N -1.989 117.858 119.800 0.078 0.000 2.823 57 Q HA 0.436 4.776 4.340 -0.000 0.000 0.230 57 Q C 1.068 177.122 176.000 0.089 0.000 1.026 57 Q CA -0.154 55.690 55.803 0.069 0.000 0.940 57 Q CB 1.259 30.029 28.738 0.052 0.000 1.382 57 Q HN 0.156 nan 8.270 nan 0.000 0.502 58 G N 0.058 108.902 108.800 0.074 0.000 2.672 58 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.324 58 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.324 58 G C 0.342 175.288 174.900 0.077 0.000 1.286 58 G CA 0.192 45.342 45.100 0.083 0.000 1.004 58 G HN 1.743 nan 8.290 nan 0.000 0.548 59 G N -3.044 105.805 108.800 0.082 0.000 3.017 59 G HA2 0.424 4.384 3.960 -0.000 0.000 0.680 59 G HA3 0.424 4.384 3.960 -0.000 0.000 0.680 59 G C -0.236 174.710 174.900 0.076 0.000 1.179 59 G CA 0.291 45.391 45.100 0.001 0.000 1.142 59 G HN 2.188 nan 8.290 nan 0.000 0.489 60 F N 1.353 121.238 119.950 -0.109 0.000 2.725 60 F HA 0.093 4.620 4.527 -0.000 0.000 0.390 60 F C -0.470 175.293 175.800 -0.061 0.000 0.904 60 F CA -0.875 57.077 58.000 -0.081 0.000 1.076 60 F CB -0.513 38.461 39.000 -0.044 0.000 2.332 60 F HN 0.459 nan 8.300 nan 0.000 0.418 61 I N 1.834 122.490 120.570 0.143 0.000 2.441 61 I HA 0.388 4.558 4.170 -0.000 0.000 0.295 61 I C -0.043 176.113 176.117 0.064 0.000 0.994 61 I CA -0.044 61.308 61.300 0.086 0.000 1.144 61 I CB 1.323 39.371 38.000 0.081 0.000 1.314 61 I HN 0.128 nan 8.210 nan 0.000 0.445 62 E N 6.640 126.875 120.200 0.059 0.000 2.264 62 E HA 0.499 4.849 4.350 -0.000 0.000 0.260 62 E C -0.900 175.726 176.600 0.042 0.000 0.961 62 E CA -0.384 56.045 56.400 0.049 0.000 0.834 62 E CB 2.068 31.798 29.700 0.051 0.000 1.230 62 E HN 0.678 nan 8.360 nan 0.000 0.412 63 K N 0.434 120.855 120.400 0.035 0.000 2.015 63 K HA 0.442 4.762 4.320 -0.000 0.000 0.300 63 K C -0.073 176.534 176.600 0.012 0.000 0.949 63 K CA -0.672 55.633 56.287 0.029 0.000 0.836 63 K CB 0.214 32.734 32.500 0.034 0.000 3.402 63 K HN 0.152 nan 8.250 nan 0.000 1.179 64 E N 0.037 120.239 120.200 0.002 0.000 2.376 64 E HA 0.533 4.883 4.350 -0.000 0.000 0.254 64 E C -1.287 175.292 176.600 -0.034 0.000 1.213 64 E CA -0.093 56.294 56.400 -0.022 0.000 0.945 64 E CB 1.395 31.082 29.700 -0.021 0.000 1.057 64 E HN 0.604 nan 8.360 nan 0.000 0.479 65 A N 1.706 124.487 122.820 -0.065 0.000 2.520 65 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 65 A C -2.253 175.289 177.584 -0.070 0.000 1.051 65 A CA -1.388 50.609 52.037 -0.066 0.000 0.690 65 A CB 0.863 19.811 19.000 -0.086 0.000 1.281 65 A HN 0.499 nan 8.150 nan 0.000 0.402 66 P HA -0.194 nan 4.420 nan 0.000 0.239 66 P C 0.064 177.340 177.300 -0.039 0.000 0.787 66 P CA 2.126 65.205 63.100 -0.034 0.000 1.114 66 P CB -0.055 31.633 31.700 -0.020 0.000 0.735 67 L N -4.051 117.159 121.223 -0.022 0.000 2.263 67 L HA -0.126 4.214 4.340 -0.000 0.000 0.574 67 L C -0.466 176.442 176.870 0.062 0.000 1.000 67 L CA 0.302 55.144 54.840 0.004 0.000 1.256 67 L CB -1.863 40.170 42.059 -0.043 0.000 1.933 67 L HN 0.438 nan 8.230 nan 0.000 0.985 68 H N 5.148 124.229 119.070 0.019 0.000 3.070 68 H HA 0.295 4.851 4.556 -0.000 0.000 0.313 68 H C 1.407 176.762 175.328 0.046 0.000 0.997 68 H CA 1.050 57.142 56.048 0.074 0.000 1.438 68 H CB 1.205 31.025 29.762 0.097 0.000 1.455 68 H HN 0.819 nan 8.280 nan 0.000 0.575 69 A N 3.859 126.837 122.820 0.264 0.000 1.986 69 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 69 A C 2.529 180.230 177.584 0.196 0.000 1.171 69 A CA 1.907 53.957 52.037 0.021 0.000 0.640 69 A CB -0.551 18.107 19.000 -0.570 0.000 0.811 69 A HN 0.693 nan 8.150 nan 0.000 0.451 70 S N -0.993 115.005 115.700 0.497 0.000 2.555 70 S HA -0.077 4.393 4.470 -0.000 0.000 0.230 70 S C 1.758 176.374 174.600 0.026 0.000 0.978 70 S CA 1.131 59.435 58.200 0.174 0.000 0.934 70 S CB -0.275 62.902 63.200 -0.039 0.000 0.766 70 S HN 0.532 nan 8.310 nan 0.000 0.533 71 K N 1.172 121.601 120.400 0.048 0.000 2.098 71 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 71 K C 1.221 177.831 176.600 0.016 0.000 1.051 71 K CA 0.790 57.087 56.287 0.018 0.000 0.957 71 K CB -0.770 31.755 32.500 0.042 0.000 0.738 71 K HN 0.513 nan 8.250 nan 0.000 0.447 72 V N 0.208 120.128 119.914 0.011 0.000 2.904 72 V HA 0.432 4.552 4.120 -0.000 0.000 0.305 72 V C -0.246 175.841 176.094 -0.012 0.000 1.067 72 V CA -0.922 61.374 62.300 -0.006 0.000 1.044 72 V CB 1.069 32.875 31.823 -0.028 0.000 1.050 72 V HN 0.119 nan 8.190 nan 0.000 0.475 73 R N 2.584 123.078 120.500 -0.011 0.000 2.574 73 R HA 0.513 4.853 4.340 -0.000 0.000 0.288 73 R C -2.925 173.366 176.300 -0.015 0.000 1.004 73 R CA -1.854 54.240 56.100 -0.011 0.000 0.895 73 R CB 2.491 32.790 30.300 -0.001 0.000 1.191 73 R HN 0.613 nan 8.270 nan 0.000 0.444 74 P HA 0.130 nan 4.420 nan 0.000 0.269 74 P C -0.638 176.657 177.300 -0.009 0.000 1.215 74 P CA 0.036 63.125 63.100 -0.018 0.000 0.780 74 P CB 1.349 33.037 31.700 -0.019 0.000 0.898 75 I N 1.343 121.908 120.570 -0.008 0.000 2.644 75 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 75 I C -1.777 174.338 176.117 -0.003 0.000 1.180 75 I CA -0.631 60.666 61.300 -0.004 0.000 1.040 75 I CB 1.696 39.695 38.000 -0.002 0.000 1.255 75 I HN 0.471 nan 8.210 nan 0.000 0.422 76 C N 7.566 126.866 119.300 -0.001 0.000 2.985 76 C HA 0.566 5.026 4.460 -0.000 0.000 0.332 76 C C -2.387 172.603 174.990 0.000 0.000 1.164 76 C CA -0.656 58.362 59.018 -0.001 0.000 1.347 76 C CB 1.949 29.689 27.740 -0.001 0.000 1.764 76 C HN 0.778 nan 8.230 nan 0.000 0.489 77 P HA -0.178 nan 4.420 nan 0.000 0.014 77 P C 0.080 177.380 177.300 0.000 0.000 0.581 77 P CA 2.200 65.301 63.100 0.000 0.000 1.034 77 P CB -0.597 31.103 31.700 0.000 0.000 1.907 78 A N -3.462 119.358 122.820 0.001 0.000 3.547 78 A HA 0.330 4.650 4.320 -0.000 0.000 0.067 78 A C -0.116 177.468 177.584 0.001 0.000 1.327 78 A CA 0.246 52.283 52.037 0.001 0.000 1.479 78 A CB -0.450 18.551 19.000 0.001 0.000 1.338 78 A HN 0.350 nan 8.150 nan 0.000 0.601 79 C N -1.629 117.672 119.300 0.001 0.000 3.459 79 C HA 0.746 5.206 4.460 -0.000 0.000 0.358 79 C C 2.292 177.283 174.990 0.002 0.000 2.992 79 C CA 0.992 60.011 59.018 0.002 0.000 1.568 79 C CB 0.582 28.323 27.740 0.002 0.000 3.388 79 C HN 1.985 nan 8.230 nan 0.000 0.515 80 G N 0.081 108.882 108.800 0.002 0.000 2.910 80 G HA2 0.017 3.977 3.960 -0.000 0.000 0.206 80 G HA3 0.017 3.977 3.960 -0.000 0.000 0.206 80 G C 0.207 175.109 174.900 0.003 0.000 1.406 80 G CA 1.365 46.466 45.100 0.002 0.000 0.816 80 G HN 1.347 nan 8.290 nan 0.000 0.669 81 K N -0.873 119.529 120.400 0.004 0.000 6.900 81 K HA -0.123 4.197 4.320 -0.000 0.000 0.714 81 K C -2.583 174.021 176.600 0.007 0.000 2.527 81 K CA 0.033 56.323 56.287 0.005 0.000 1.868 81 K CB -0.745 31.758 32.500 0.005 0.000 2.325 81 K HN 0.225 nan 8.250 nan 0.000 0.231 82 P HA -0.090 nan 4.420 nan 0.000 0.271 82 P C -0.404 176.903 177.300 0.012 0.000 1.212 82 P CA 0.027 63.135 63.100 0.013 0.000 0.788 82 P CB 0.549 32.257 31.700 0.014 0.000 0.865 83 T N 0.493 115.056 114.554 0.015 0.000 2.929 83 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 83 T C -0.437 174.273 174.700 0.017 0.000 1.014 83 T CA -0.645 61.463 62.100 0.014 0.000 1.051 83 T CB 0.761 69.638 68.868 0.014 0.000 1.028 83 T HN 0.386 nan 8.240 nan 0.000 0.485 84 R N 1.974 122.484 120.500 0.016 0.000 2.888 84 R HA 0.786 5.126 4.340 -0.000 0.000 0.264 84 R C -1.790 174.522 176.300 0.019 0.000 1.045 84 R CA -0.794 55.317 56.100 0.018 0.000 0.962 84 R CB 1.924 32.234 30.300 0.016 0.000 1.210 84 R HN 0.546 nan 8.270 nan 0.000 0.479 85 V N 1.862 121.788 119.914 0.020 0.000 2.604 85 V HA 0.599 4.719 4.120 -0.000 0.000 0.305 85 V C -0.455 175.653 176.094 0.023 0.000 1.043 85 V CA -0.835 61.478 62.300 0.022 0.000 0.888 85 V CB 1.628 33.465 31.823 0.023 0.000 0.995 85 V HN 0.703 nan 8.190 nan 0.000 0.429 86 R N 2.499 123.014 120.500 0.025 0.000 2.740 86 R HA 0.441 4.781 4.340 -0.000 0.000 0.282 86 R C 1.110 177.432 176.300 0.038 0.000 0.969 86 R CA -0.665 55.453 56.100 0.030 0.000 0.918 86 R CB 2.094 32.411 30.300 0.028 0.000 1.175 86 R HN 0.872 nan 8.270 nan 0.000 0.464 87 K N 1.881 122.311 120.400 0.049 0.000 1.978 87 K HA -0.116 4.204 4.320 -0.000 0.000 0.214 87 K C 0.014 176.658 176.600 0.074 0.000 1.049 87 K CA 1.385 57.708 56.287 0.060 0.000 0.939 87 K CB -0.089 32.458 32.500 0.079 0.000 0.721 87 K HN 0.572 nan 8.250 nan 0.000 0.441 88 K N -1.958 118.503 120.400 0.102 0.000 3.424 88 K HA -0.150 4.170 4.320 -0.000 0.000 0.297 88 K C -0.461 176.267 176.600 0.213 0.000 1.365 88 K CA 0.706 57.063 56.287 0.116 0.000 0.889 88 K CB -2.075 30.470 32.500 0.075 0.000 1.455 88 K HN 0.431 nan 8.250 nan 0.000 0.483 89 F N -1.445 118.507 119.950 0.003 0.000 3.079 89 F HA -0.367 4.160 4.527 -0.000 0.000 0.285 89 F C 0.709 176.511 175.800 0.003 0.000 0.819 89 F CA 2.079 60.081 58.000 0.003 0.000 1.067 89 F CB -1.084 37.917 39.000 0.003 0.000 1.263 89 F HN 0.374 nan 8.300 nan 0.000 0.458 90 L N -5.935 115.315 121.223 0.046 0.000 1.283 90 L HA 0.156 4.496 4.340 -0.000 0.000 0.043 90 L C 1.217 178.092 176.870 0.009 0.000 1.593 90 L CA -0.400 54.435 54.840 -0.008 0.000 1.076 90 L CB -0.571 41.496 42.059 0.012 0.000 2.113 90 L HN -0.260 nan 8.230 nan 0.000 0.423 91 E N 2.049 122.267 120.200 0.030 0.000 4.428 91 E HA 0.186 4.536 4.350 -0.000 0.000 0.575 91 E C -0.310 176.305 176.600 0.025 0.000 0.701 91 E CA 0.651 57.065 56.400 0.024 0.000 3.828 91 E CB -0.249 29.468 29.700 0.028 0.000 2.242 91 E HN 0.490 nan 8.360 nan 0.000 0.355 92 N N -0.659 118.056 118.700 0.026 0.000 3.193 92 N HA 0.245 4.985 4.740 -0.000 0.000 0.234 92 N C -1.099 174.425 175.510 0.024 0.000 1.267 92 N CA 0.130 53.195 53.050 0.025 0.000 0.875 92 N CB 0.699 39.197 38.487 0.020 0.000 1.592 92 N HN 0.372 nan 8.380 nan 0.000 0.648 93 G N 1.274 110.089 108.800 0.026 0.000 2.667 93 G HA2 0.674 4.634 3.960 -0.000 0.000 0.310 93 G HA3 0.674 4.634 3.960 -0.000 0.000 0.310 93 G C -1.230 173.683 174.900 0.020 0.000 1.259 93 G CA -0.854 44.259 45.100 0.022 0.000 1.019 93 G HN 0.529 nan 8.290 nan 0.000 0.496 94 K N 0.537 120.947 120.400 0.017 0.000 2.502 94 K HA 0.512 4.832 4.320 -0.000 0.000 0.254 94 K C -0.907 175.700 176.600 0.013 0.000 0.947 94 K CA -0.822 55.474 56.287 0.016 0.000 0.834 94 K CB 2.565 35.074 32.500 0.015 0.000 1.112 94 K HN 0.216 nan 8.250 nan 0.000 0.427 95 K N 3.868 124.276 120.400 0.013 0.000 2.183 95 K HA 0.275 4.595 4.320 -0.000 0.000 0.274 95 K C 0.897 177.503 176.600 0.009 0.000 1.009 95 K CA -0.548 55.746 56.287 0.010 0.000 0.888 95 K CB 1.079 33.585 32.500 0.011 0.000 1.078 95 K HN 0.591 nan 8.250 nan 0.000 0.459 96 I N 1.659 122.233 120.570 0.007 0.000 3.257 96 I HA -0.327 3.843 4.170 -0.000 0.000 0.163 96 I C 0.423 176.544 176.117 0.007 0.000 0.844 96 I CA 1.341 62.645 61.300 0.006 0.000 1.171 96 I CB -0.200 37.802 38.000 0.004 0.000 0.913 96 I HN 0.581 nan 8.210 nan 0.000 0.352 97 R N -1.596 118.907 120.500 0.006 0.000 4.963 97 R HA 0.192 4.532 4.340 -0.000 0.000 0.301 97 R C -0.658 175.645 176.300 0.005 0.000 0.836 97 R CA 0.232 56.336 56.100 0.007 0.000 1.344 97 R CB -0.108 30.197 30.300 0.007 0.000 1.336 97 R HN 0.179 nan 8.270 nan 0.000 0.587 98 V N 1.923 121.839 119.914 0.005 0.000 3.191 98 V HA -0.397 3.723 4.120 -0.000 0.000 0.181 98 V C 1.111 177.206 176.094 0.003 0.000 0.444 98 V CA 1.954 64.256 62.300 0.003 0.000 1.114 98 V CB -1.947 29.878 31.823 0.003 0.000 1.275 98 V HN 0.860 nan 8.190 nan 0.000 1.153 99 C N -1.960 117.342 119.300 0.003 0.000 3.721 99 C HA 0.691 5.151 4.460 -0.000 0.000 0.562 99 C C 1.583 176.574 174.990 0.002 0.000 1.399 99 C CA 1.113 60.133 59.018 0.002 0.000 2.478 99 C CB 0.150 27.891 27.740 0.002 0.000 3.668 99 C HN 2.413 nan 8.230 nan 0.000 0.565 100 A N 1.584 124.406 122.820 0.003 0.000 6.880 100 A HA 0.089 4.409 4.320 -0.000 0.000 0.254 100 A C 0.315 177.901 177.584 0.003 0.000 2.140 100 A CA 1.853 53.892 52.037 0.004 0.000 0.766 100 A CB -1.463 17.538 19.000 0.002 0.000 0.986 100 A HN 1.088 nan 8.150 nan 0.000 0.395 101 K N 0.000 120.402 120.400 0.004 0.000 2.780 101 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 101 K CA 0.000 56.289 56.287 0.004 0.000 0.838 101 K CB 0.000 32.501 32.500 0.002 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543