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 2j57_1_D DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.230 176.300 -0.117 0.000 2.045 1 D CA 0.000 53.946 54.000 -0.090 0.000 0.868 1 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 2 K N -0.169 120.117 120.400 -0.191 0.000 2.399 2 K HA 0.656 4.976 4.320 -0.000 0.000 0.204 2 K C -0.271 176.116 176.600 -0.355 0.000 1.023 2 K CA 0.010 56.164 56.287 -0.222 0.000 1.127 2 K CB 1.571 33.931 32.500 -0.234 0.000 0.856 2 K HN 0.520 nan 8.250 nan 0.000 0.514 3 A N 0.969 123.550 122.820 -0.398 0.000 2.608 3 A HA 0.515 4.835 4.320 -0.000 0.000 0.292 3 A C -0.713 176.656 177.584 -0.358 0.000 1.066 3 A CA -0.675 51.040 52.037 -0.537 0.000 0.676 3 A CB 1.363 19.762 19.000 -1.003 0.000 1.277 3 A HN 0.104 nan 8.150 nan 0.000 0.413 4 T N -1.417 112.943 114.554 -0.323 0.000 2.916 4 T HA 0.777 5.127 4.350 -0.000 0.000 0.292 4 T C -0.726 173.836 174.700 -0.230 0.000 1.064 4 T CA -0.584 61.383 62.100 -0.221 0.000 1.011 4 T CB 1.143 69.921 68.868 -0.151 0.000 1.152 4 T HN 0.648 nan 8.240 nan 0.000 0.510 5 I N 2.805 123.276 120.570 -0.165 0.000 2.428 5 I HA 0.295 4.465 4.170 -0.000 0.000 0.279 5 I C -1.752 174.287 176.117 -0.130 0.000 1.040 5 I CA -2.388 58.813 61.300 -0.164 0.000 1.171 5 I CB 1.848 39.803 38.000 -0.075 0.000 1.312 5 I HN 0.533 nan 8.210 nan 0.000 0.470 6 P HA -0.145 nan 4.420 nan 0.000 0.216 6 P C 0.376 177.617 177.300 -0.098 0.000 1.153 6 P CA 1.151 64.177 63.100 -0.123 0.000 0.858 6 P CB 0.278 31.898 31.700 -0.133 0.000 0.789 7 S N -1.734 113.930 115.700 -0.060 0.000 2.647 7 S HA 0.254 4.723 4.470 -0.000 0.000 0.300 7 S C 0.631 175.333 174.600 0.170 0.000 1.129 7 S CA -0.545 57.684 58.200 0.048 0.000 1.029 7 S CB 1.170 64.448 63.200 0.130 0.000 1.007 7 S HN -0.223 nan 8.310 nan 0.000 0.484 8 E N 2.577 122.867 120.200 0.150 0.000 2.072 8 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 8 E C 0.395 177.144 176.600 0.248 0.000 0.985 8 E CA 1.079 57.591 56.400 0.186 0.000 0.801 8 E CB 0.167 29.922 29.700 0.091 0.000 0.750 8 E HN 0.549 nan 8.360 nan 0.000 0.452 9 S N 0.555 116.382 115.700 0.212 0.000 2.672 9 S HA 0.412 4.882 4.470 -0.000 0.000 0.276 9 S C -2.520 172.248 174.600 0.279 0.000 1.207 9 S CA -1.408 56.898 58.200 0.176 0.000 1.002 9 S CB 1.168 64.439 63.200 0.118 0.000 0.998 9 S HN -0.015 nan 8.310 nan 0.000 0.542 10 P HA 0.317 nan 4.420 nan 0.000 0.275 10 P C -0.970 176.431 177.300 0.167 0.000 1.228 10 P CA -0.277 62.898 63.100 0.125 0.000 0.786 10 P CB 0.162 31.865 31.700 0.005 0.000 0.927 11 F N -0.471 119.550 119.950 0.118 0.000 2.579 11 F HA 0.823 5.350 4.527 -0.000 0.000 0.324 11 F C -0.182 175.662 175.800 0.073 0.000 1.058 11 F CA -2.138 55.909 58.000 0.079 0.000 0.944 11 F CB 0.500 39.539 39.000 0.065 0.000 1.245 11 F HN 0.303 nan 8.300 nan 0.000 0.477 12 A N 1.185 124.141 122.820 0.227 0.000 2.567 12 A HA 0.407 4.727 4.320 -0.000 0.000 0.240 12 A C 1.345 179.008 177.584 0.132 0.000 1.053 12 A CA 0.210 52.327 52.037 0.133 0.000 0.755 12 A CB -0.472 18.606 19.000 0.129 0.000 0.978 12 A HN 1.517 nan 8.150 nan 0.000 0.507 13 A N 2.775 125.621 122.820 0.043 0.000 2.076 13 A HA 0.108 4.428 4.320 -0.000 0.000 0.220 13 A C 2.236 179.876 177.584 0.093 0.000 1.160 13 A CA 2.144 54.210 52.037 0.048 0.000 0.653 13 A CB -0.600 18.416 19.000 0.026 0.000 0.801 13 A HN 1.693 nan 8.150 nan 0.000 0.455 14 A N -0.326 122.550 122.820 0.092 0.000 1.968 14 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 14 A C 1.771 179.415 177.584 0.099 0.000 1.169 14 A CA 1.189 53.275 52.037 0.082 0.000 0.638 14 A CB -0.267 18.770 19.000 0.063 0.000 0.812 14 A HN 0.513 nan 8.150 nan 0.000 0.446 15 E N 0.142 120.430 120.200 0.148 0.000 2.478 15 E HA 0.021 4.371 4.350 -0.000 0.000 0.198 15 E C -0.180 176.520 176.600 0.167 0.000 1.046 15 E CA 0.071 56.560 56.400 0.148 0.000 0.870 15 E CB -0.145 29.666 29.700 0.184 0.000 0.818 15 E HN 0.335 nan 8.360 nan 0.000 0.527 16 V N 2.336 122.384 119.914 0.224 0.000 2.508 16 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 16 V C 0.636 176.792 176.094 0.103 0.000 1.041 16 V CA -0.380 62.051 62.300 0.218 0.000 1.016 16 V CB 0.828 32.779 31.823 0.214 0.000 0.984 16 V HN 0.122 nan 8.190 nan 0.000 0.478 17 A N 4.971 127.830 122.820 0.065 0.000 2.466 17 A HA 0.348 4.668 4.320 -0.000 0.000 0.238 17 A C 0.367 177.969 177.584 0.031 0.000 1.074 17 A CA -0.477 51.579 52.037 0.032 0.000 0.774 17 A CB 0.017 19.022 19.000 0.007 0.000 1.015 17 A HN 0.972 nan 8.150 nan 0.000 0.498 18 D N -0.129 120.284 120.400 0.021 0.000 2.398 18 D HA 0.410 5.050 4.640 -0.000 0.000 0.247 18 D C 1.167 177.472 176.300 0.009 0.000 1.227 18 D CA 0.271 54.281 54.000 0.016 0.000 0.980 18 D CB -0.045 40.764 40.800 0.014 0.000 1.106 18 D HN 1.372 nan 8.370 nan 0.000 0.493 19 G N -1.274 107.530 108.800 0.006 0.000 2.205 19 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.269 19 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.269 19 G C 0.588 175.487 174.900 -0.002 0.000 0.977 19 G CA 0.823 45.924 45.100 0.001 0.000 0.652 19 G HN 1.072 nan 8.290 nan 0.000 0.539 20 A N -0.091 122.730 122.820 0.001 0.000 2.483 20 A HA 0.564 4.884 4.320 -0.000 0.000 0.238 20 A C 0.783 178.354 177.584 -0.021 0.000 1.070 20 A CA 0.121 52.156 52.037 -0.003 0.000 0.770 20 A CB 0.197 19.207 19.000 0.016 0.000 1.008 20 A HN 0.817 nan 8.150 nan 0.000 0.497 21 I N 2.145 122.691 120.570 -0.041 0.000 2.517 21 I HA 0.197 4.367 4.170 -0.000 0.000 0.285 21 I C -0.475 175.568 176.117 -0.123 0.000 1.106 21 I CA 0.125 61.380 61.300 -0.075 0.000 1.402 21 I CB 0.386 38.334 38.000 -0.087 0.000 1.399 21 I HN 0.209 nan 8.210 nan 0.000 0.535 22 V N 7.491 127.335 119.914 -0.118 0.000 2.588 22 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 22 V C -0.114 175.879 176.094 -0.170 0.000 1.042 22 V CA -0.693 61.525 62.300 -0.137 0.000 0.877 22 V CB 2.400 34.193 31.823 -0.049 0.000 0.996 22 V HN 0.374 nan 8.190 nan 0.000 0.425 23 V N 4.284 124.024 119.914 -0.290 0.000 2.333 23 V HA 0.353 4.473 4.120 -0.000 0.000 0.274 23 V C -0.074 176.056 176.094 0.059 0.000 1.028 23 V CA -0.700 61.512 62.300 -0.148 0.000 0.851 23 V CB 1.252 32.903 31.823 -0.286 0.000 1.000 23 V HN 0.810 nan 8.190 nan 0.000 0.456 24 D N 4.593 125.051 120.400 0.095 0.000 2.362 24 D HA 0.437 5.077 4.640 -0.000 0.000 0.242 24 D C -0.226 176.184 176.300 0.184 0.000 1.132 24 D CA 0.241 54.318 54.000 0.127 0.000 0.907 24 D CB 2.017 42.866 40.800 0.082 0.000 1.195 24 D HN 0.334 nan 8.370 nan 0.000 0.429 25 I N 0.928 121.584 120.570 0.144 0.000 2.447 25 I HA 0.576 4.746 4.170 -0.000 0.000 0.287 25 I C -0.220 175.895 176.117 -0.003 0.000 1.023 25 I CA -0.432 60.896 61.300 0.046 0.000 1.083 25 I CB 1.753 39.752 38.000 -0.002 0.000 1.245 25 I HN 0.341 nan 8.210 nan 0.000 0.434 26 A N 4.563 127.359 122.820 -0.040 0.000 2.601 26 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 26 A C -0.326 177.248 177.584 -0.017 0.000 1.075 26 A CA -0.748 51.288 52.037 -0.002 0.000 0.671 26 A CB 1.273 20.293 19.000 0.033 0.000 1.277 26 A HN 0.671 nan 8.150 nan 0.000 0.417 27 K N 1.079 121.490 120.400 0.018 0.000 3.035 27 K HA -0.168 4.152 4.320 -0.000 0.000 0.262 27 K C 0.017 176.620 176.600 0.005 0.000 1.024 27 K CA 0.877 57.174 56.287 0.017 0.000 0.748 27 K CB -1.322 31.186 32.500 0.014 0.000 1.247 27 K HN 1.240 nan 8.250 nan 0.000 0.482 28 M N -2.037 117.560 119.600 -0.004 0.000 2.461 28 M HA -0.244 4.236 4.480 -0.000 0.000 0.203 28 M C 0.001 176.255 176.300 -0.077 0.000 0.428 28 M CA 1.892 57.193 55.300 0.002 0.000 0.509 28 M CB -2.350 30.333 32.600 0.138 0.000 1.851 28 M HN 0.559 nan 8.290 nan 0.000 0.834 29 K N -2.025 118.262 120.400 -0.189 0.000 2.575 29 K HA 0.599 4.919 4.320 -0.000 0.000 0.279 29 K C -1.273 175.221 176.600 -0.178 0.000 0.969 29 K CA -1.005 55.160 56.287 -0.203 0.000 0.868 29 K CB 1.262 33.746 32.500 -0.026 0.000 1.457 29 K HN -0.107 nan 8.250 nan 0.000 0.426 30 Y N 2.139 122.463 120.300 0.040 0.000 2.480 30 Y HA 0.081 4.631 4.550 -0.000 0.000 0.341 30 Y C 1.301 177.261 175.900 0.100 0.000 1.031 30 Y CA -0.178 57.996 58.100 0.123 0.000 1.295 30 Y CB 0.837 39.421 38.460 0.207 0.000 1.162 30 Y HN 0.618 nan 8.280 nan 0.000 0.523 31 E N 1.352 121.694 120.200 0.237 0.000 2.338 31 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 31 E C -0.048 176.633 176.600 0.135 0.000 1.007 31 E CA 0.917 57.403 56.400 0.143 0.000 0.849 31 E CB 0.113 29.875 29.700 0.104 0.000 0.774 31 E HN 0.490 nan 8.360 nan 0.000 0.506 32 T N 2.704 117.361 114.554 0.171 0.000 3.250 32 T HA 0.159 4.509 4.350 -0.000 0.000 0.391 32 T C -2.006 172.796 174.700 0.169 0.000 1.502 32 T CA -1.277 60.903 62.100 0.132 0.000 1.320 32 T CB 1.458 70.375 68.868 0.081 0.000 1.102 32 T HN -0.013 nan 8.240 nan 0.000 0.610 33 P HA -0.027 nan 4.420 nan 0.000 0.221 33 P C 0.334 177.680 177.300 0.076 0.000 1.150 33 P CA 0.838 64.010 63.100 0.120 0.000 0.800 33 P CB 0.536 32.295 31.700 0.097 0.000 0.787 34 E N 0.184 120.438 120.200 0.090 0.000 2.183 34 E HA 0.322 4.671 4.350 -0.000 0.000 0.250 34 E C -1.379 175.298 176.600 0.129 0.000 0.901 34 E CA -0.935 55.520 56.400 0.091 0.000 0.741 34 E CB 0.337 30.096 29.700 0.097 0.000 1.182 34 E HN -0.116 nan 8.360 nan 0.000 0.425 35 L N 5.172 126.448 121.223 0.089 0.000 2.272 35 L HA 0.298 4.638 4.340 -0.000 0.000 0.289 35 L C -1.007 175.858 176.870 -0.008 0.000 1.032 35 L CA -0.420 54.458 54.840 0.062 0.000 0.810 35 L CB 0.977 43.042 42.059 0.010 0.000 1.205 35 L HN 0.525 nan 8.230 nan 0.000 0.422 36 H N 5.264 124.312 119.070 -0.036 0.000 2.597 36 H HA 0.507 5.063 4.556 -0.000 0.000 0.303 36 H C -0.344 174.953 175.328 -0.053 0.000 1.057 36 H CA -0.396 55.627 56.048 -0.043 0.000 1.261 36 H CB 1.440 31.185 29.762 -0.029 0.000 1.397 36 H HN 0.594 nan 8.280 nan 0.000 0.461 37 V N 1.129 121.028 119.914 -0.025 0.000 3.166 37 V HA 0.556 4.676 4.120 -0.000 0.000 0.317 37 V C -0.167 175.933 176.094 0.011 0.000 1.136 37 V CA -1.177 61.115 62.300 -0.014 0.000 1.035 37 V CB 2.145 33.934 31.823 -0.056 0.000 1.110 37 V HN 0.491 nan 8.190 nan 0.000 0.450 38 K N 0.776 121.190 120.400 0.023 0.000 2.098 38 K HA 0.637 4.957 4.320 -0.000 0.000 0.258 38 K C -0.737 175.893 176.600 0.050 0.000 0.973 38 K CA -0.716 55.592 56.287 0.034 0.000 0.898 38 K CB 1.736 34.253 32.500 0.030 0.000 1.057 38 K HN 0.593 nan 8.250 nan 0.000 0.447 39 V N 2.442 122.392 119.914 0.061 0.000 2.726 39 V HA -0.050 4.070 4.120 -0.000 0.000 0.304 39 V C 1.531 177.663 176.094 0.063 0.000 1.115 39 V CA 2.039 64.386 62.300 0.079 0.000 1.264 39 V CB -0.107 31.756 31.823 0.066 0.000 0.867 39 V HN 1.122 nan 8.190 nan 0.000 0.498 40 G N 3.567 112.411 108.800 0.074 0.000 2.284 40 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.230 40 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.230 40 G C 0.003 174.933 174.900 0.049 0.000 1.021 40 G CA 0.051 45.179 45.100 0.047 0.000 0.619 40 G HN 0.695 nan 8.290 nan 0.000 0.510 41 D N 1.879 122.320 120.400 0.067 0.000 2.525 41 D HA 0.393 5.033 4.640 -0.000 0.000 0.235 41 D C 0.533 176.888 176.300 0.092 0.000 1.137 41 D CA 0.993 55.030 54.000 0.061 0.000 0.868 41 D CB 0.784 41.610 40.800 0.044 0.000 1.180 41 D HN 0.178 nan 8.370 nan 0.000 0.465 42 T N 1.765 116.345 114.554 0.043 0.000 2.744 42 T HA 0.344 4.694 4.350 -0.000 0.000 0.291 42 T C 0.171 174.877 174.700 0.010 0.000 0.957 42 T CA -0.662 61.458 62.100 0.034 0.000 1.002 42 T CB 1.021 69.885 68.868 -0.008 0.000 0.919 42 T HN -0.023 nan 8.240 nan 0.000 0.468 43 V N 4.123 124.049 119.914 0.020 0.000 2.439 43 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 43 V C 0.448 176.394 176.094 -0.247 0.000 1.039 43 V CA -0.613 61.558 62.300 -0.216 0.000 0.913 43 V CB 1.578 33.150 31.823 -0.419 0.000 0.983 43 V HN 0.925 nan 8.190 nan 0.000 0.460 44 T N 4.826 119.212 114.554 -0.279 0.000 2.809 44 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 44 T C -0.476 174.115 174.700 -0.182 0.000 1.015 44 T CA -0.269 61.783 62.100 -0.079 0.000 0.954 44 T CB 0.368 69.276 68.868 0.066 0.000 0.950 44 T HN 0.565 nan 8.240 nan 0.000 0.450 45 W N 4.181 125.524 121.300 0.071 0.000 2.266 45 W HA 0.454 5.114 4.660 -0.000 0.000 0.317 45 W C -0.180 176.370 176.519 0.051 0.000 1.310 45 W CA -0.780 56.620 57.345 0.091 0.000 1.207 45 W CB 0.306 29.848 29.460 0.137 0.000 1.199 45 W HN 0.450 nan 8.180 nan 0.000 0.544 46 I N 3.281 123.980 120.570 0.215 0.000 2.465 46 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 46 I C 0.109 176.316 176.117 0.150 0.000 1.014 46 I CA -0.903 60.471 61.300 0.122 0.000 1.093 46 I CB 1.613 39.647 38.000 0.056 0.000 1.267 46 I HN 0.225 nan 8.210 nan 0.000 0.431 47 N N 5.207 123.985 118.700 0.130 0.000 2.408 47 N HA 0.203 4.943 4.740 -0.000 0.000 0.257 47 N C 0.554 176.131 175.510 0.110 0.000 1.064 47 N CA -0.189 52.951 53.050 0.150 0.000 0.952 47 N CB 0.946 39.533 38.487 0.166 0.000 1.093 47 N HN 0.404 nan 8.380 nan 0.000 0.490 48 R N 1.663 122.227 120.500 0.106 0.000 2.312 48 R HA 0.103 4.443 4.340 -0.000 0.000 0.205 48 R C 0.080 176.428 176.300 0.080 0.000 0.904 48 R CA 0.243 56.391 56.100 0.079 0.000 1.052 48 R CB -0.106 30.233 30.300 0.064 0.000 1.014 48 R HN 0.750 nan 8.270 nan 0.000 0.503 49 E N -1.169 119.099 120.200 0.113 0.000 2.316 49 E HA 0.624 4.974 4.350 -0.000 0.000 0.258 49 E C 0.093 176.742 176.600 0.081 0.000 0.952 49 E CA -0.485 55.976 56.400 0.101 0.000 0.818 49 E CB 1.164 30.943 29.700 0.131 0.000 1.260 49 E HN -0.175 nan 8.360 nan 0.000 0.416 50 A N 0.862 123.710 122.820 0.047 0.000 1.930 50 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 50 A C 1.263 178.832 177.584 -0.025 0.000 1.176 50 A CA 0.592 52.638 52.037 0.014 0.000 0.632 50 A CB -0.472 18.535 19.000 0.011 0.000 0.819 50 A HN 0.640 nan 8.150 nan 0.000 0.445 51 M N 1.627 121.204 119.600 -0.040 0.000 2.504 51 M HA 0.111 4.591 4.480 -0.000 0.000 0.378 51 M C -2.621 173.441 176.300 -0.397 0.000 1.706 51 M CA -2.247 52.958 55.300 -0.159 0.000 1.036 51 M CB -0.306 32.218 32.600 -0.126 0.000 2.129 51 M HN -0.061 nan 8.290 nan 0.000 0.474 52 P HA 0.130 nan 4.420 nan 0.000 0.269 52 P C -1.248 175.728 177.300 -0.539 0.000 1.215 52 P CA 0.424 63.344 63.100 -0.300 0.000 0.780 52 P CB 0.473 32.075 31.700 -0.162 0.000 0.898 53 H N 0.645 119.702 119.070 -0.021 0.000 3.016 53 H HA 0.410 4.966 4.556 -0.000 0.000 0.362 53 H C -0.210 175.068 175.328 -0.083 0.000 1.233 53 H CA -0.496 55.524 56.048 -0.047 0.000 1.124 53 H CB 2.156 31.911 29.762 -0.013 0.000 1.850 53 H HN 0.494 nan 8.280 nan 0.000 0.549 54 N N -0.232 118.483 118.700 0.026 0.000 3.278 54 N HA 0.409 5.149 4.740 -0.000 0.000 0.307 54 N C -1.078 174.379 175.510 -0.088 0.000 1.551 54 N CA -0.568 52.425 53.050 -0.095 0.000 0.794 54 N CB 1.408 39.765 38.487 -0.216 0.000 1.770 54 N HN 0.373 nan 8.380 nan 0.000 0.612 55 V N -3.255 116.490 119.914 -0.282 0.000 2.680 55 V HA 0.663 4.783 4.120 -0.000 0.000 0.309 55 V C -0.916 175.008 176.094 -0.283 0.000 1.052 55 V CA -0.546 61.506 62.300 -0.415 0.000 0.908 55 V CB 1.317 32.488 31.823 -1.087 0.000 1.001 55 V HN 0.964 nan 8.190 nan 0.000 0.431 56 H N 3.581 122.348 119.070 -0.505 0.000 3.096 56 H HA 0.586 5.142 4.556 -0.000 0.000 0.335 56 H C -2.108 172.969 175.328 -0.419 0.000 0.990 56 H CA -0.747 55.048 56.048 -0.421 0.000 1.393 56 H CB 1.491 30.859 29.762 -0.656 0.000 1.742 56 H HN 0.696 nan 8.280 nan 0.000 0.501 57 F N 5.344 125.404 119.950 0.183 0.000 2.411 57 F HA 0.212 4.739 4.527 -0.000 0.000 0.352 57 F C 0.506 176.395 175.800 0.149 0.000 1.123 57 F CA -0.777 57.317 58.000 0.157 0.000 1.044 57 F CB 1.284 40.363 39.000 0.131 0.000 1.135 57 F HN 0.259 nan 8.300 nan 0.000 0.461 58 V N 1.249 121.282 119.914 0.198 0.000 3.237 58 V HA 0.619 4.739 4.120 -0.000 0.000 0.305 58 V C 0.667 176.861 176.094 0.168 0.000 1.096 58 V CA -1.261 61.115 62.300 0.126 0.000 1.130 58 V CB 0.146 31.996 31.823 0.046 0.000 1.048 58 V HN 0.934 nan 8.190 nan 0.000 0.484 59 A N 2.253 125.149 122.820 0.127 0.000 2.561 59 A HA 0.480 4.800 4.320 -0.000 0.000 0.234 59 A C 1.613 179.257 177.584 0.100 0.000 1.055 59 A CA 0.723 52.822 52.037 0.105 0.000 0.756 59 A CB -0.824 18.222 19.000 0.078 0.000 0.986 59 A HN 2.820 nan 8.150 nan 0.000 0.505 60 G N 0.578 109.433 108.800 0.091 0.000 2.284 60 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.230 60 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.230 60 G C 0.997 175.971 174.900 0.124 0.000 1.021 60 G CA 0.690 45.845 45.100 0.091 0.000 0.619 60 G HN 1.260 nan 8.290 nan 0.000 0.510 61 V N 1.032 121.046 119.914 0.166 0.000 2.273 61 V HA 0.156 4.276 4.120 -0.000 0.000 0.242 61 V C 2.553 178.737 176.094 0.150 0.000 1.035 61 V CA 2.178 64.629 62.300 0.252 0.000 1.013 61 V CB -0.340 31.709 31.823 0.376 0.000 0.652 61 V HN 0.373 nan 8.190 nan 0.000 0.452 62 L N -0.986 120.236 121.223 -0.001 0.000 2.616 62 L HA 0.530 4.870 4.340 -0.000 0.000 0.229 62 L C 0.832 177.622 176.870 -0.134 0.000 1.110 62 L CA 0.625 55.332 54.840 -0.221 0.000 0.884 62 L CB 0.296 42.090 42.059 -0.441 0.000 1.115 62 L HN 0.514 nan 8.230 nan 0.000 0.481 63 G N -0.707 108.070 108.800 -0.037 0.000 2.325 63 G HA2 0.079 4.039 3.960 -0.000 0.000 0.295 63 G HA3 0.079 4.039 3.960 -0.000 0.000 0.295 63 G C -0.403 174.506 174.900 0.015 0.000 1.274 63 G CA -0.492 44.594 45.100 -0.023 0.000 0.857 63 G HN -0.061 nan 8.290 nan 0.000 0.499 64 E N -0.272 119.936 120.200 0.014 0.000 2.072 64 E HA 0.264 4.614 4.350 -0.000 0.000 0.190 64 E C 1.592 178.214 176.600 0.036 0.000 0.982 64 E CA 1.100 57.516 56.400 0.026 0.000 0.803 64 E CB 0.048 29.760 29.700 0.019 0.000 0.755 64 E HN 0.696 nan 8.360 nan 0.000 0.453 65 A N 0.974 123.812 122.820 0.030 0.000 2.302 65 A HA 0.616 4.936 4.320 -0.000 0.000 0.285 65 A C 0.032 177.658 177.584 0.070 0.000 1.105 65 A CA -0.204 51.859 52.037 0.044 0.000 0.816 65 A CB 0.508 19.525 19.000 0.028 0.000 1.067 65 A HN 0.219 nan 8.150 nan 0.000 0.489 66 A N 0.649 123.533 122.820 0.106 0.000 2.561 66 A HA 0.383 4.703 4.320 -0.000 0.000 0.234 66 A C 0.040 177.712 177.584 0.146 0.000 1.055 66 A CA 0.079 52.222 52.037 0.176 0.000 0.756 66 A CB -0.225 18.925 19.000 0.249 0.000 0.986 66 A HN 1.283 nan 8.150 nan 0.000 0.505 67 L N 2.823 124.171 121.223 0.208 0.000 2.272 67 L HA 0.324 4.664 4.340 -0.000 0.000 0.284 67 L C 0.466 177.402 176.870 0.110 0.000 1.045 67 L CA -0.293 54.628 54.840 0.135 0.000 0.842 67 L CB 0.367 42.486 42.059 0.099 0.000 1.224 67 L HN 0.727 nan 8.230 nan 0.000 0.430 68 K N 4.865 125.200 120.400 -0.108 0.000 2.250 68 K HA 0.351 4.671 4.320 -0.000 0.000 0.280 68 K C 0.127 176.550 176.600 -0.294 0.000 1.098 68 K CA -0.433 55.598 56.287 -0.428 0.000 0.916 68 K CB 0.672 32.836 32.500 -0.560 0.000 1.209 68 K HN 0.719 nan 8.250 nan 0.000 0.461 69 G N 4.902 113.524 108.800 -0.297 0.000 2.483 69 G HA2 0.158 4.118 3.960 -0.000 0.000 0.248 69 G HA3 0.158 4.118 3.960 -0.000 0.000 0.248 69 G C -2.328 172.278 174.900 -0.491 0.000 1.248 69 G CA -1.087 43.733 45.100 -0.466 0.000 0.838 69 G HN 0.517 nan 8.290 nan 0.000 0.566 70 P HA 0.006 nan 4.420 nan 0.000 0.266 70 P C -0.001 177.100 177.300 -0.332 0.000 1.195 70 P CA -0.122 62.756 63.100 -0.370 0.000 0.768 70 P CB 0.638 32.145 31.700 -0.321 0.000 0.838 71 M N 3.083 122.554 119.600 -0.215 0.000 2.246 71 M HA 0.166 4.645 4.480 -0.000 0.000 0.350 71 M C 0.644 176.873 176.300 -0.118 0.000 1.406 71 M CA 0.531 55.734 55.300 -0.160 0.000 1.089 71 M CB -0.716 31.802 32.600 -0.136 0.000 1.782 71 M HN 0.346 nan 8.290 nan 0.000 0.457 72 M N 3.928 123.482 119.600 -0.077 0.000 2.105 72 M HA 0.203 4.683 4.480 -0.000 0.000 0.350 72 M C 0.541 176.829 176.300 -0.019 0.000 1.308 72 M CA -0.043 55.239 55.300 -0.030 0.000 1.108 72 M CB 0.647 33.261 32.600 0.023 0.000 1.622 72 M HN 0.474 nan 8.290 nan 0.000 0.468 73 K N 1.797 122.183 120.400 -0.024 0.000 2.136 73 K HA 0.185 4.505 4.320 -0.000 0.000 0.237 73 K C -0.015 176.591 176.600 0.011 0.000 1.048 73 K CA -0.611 55.667 56.287 -0.014 0.000 0.880 73 K CB 0.370 32.861 32.500 -0.015 0.000 1.105 73 K HN 0.444 nan 8.250 nan 0.000 0.507 74 K N 1.622 122.032 120.400 0.016 0.000 2.447 74 K HA -0.117 4.203 4.320 -0.000 0.000 0.281 74 K C -0.467 176.151 176.600 0.030 0.000 1.031 74 K CA 0.513 56.820 56.287 0.034 0.000 1.019 74 K CB 0.234 32.751 32.500 0.029 0.000 0.918 74 K HN 0.498 nan 8.250 nan 0.000 0.476 75 E N 1.377 121.600 120.200 0.037 0.000 2.868 75 E HA -0.238 4.112 4.350 -0.000 0.000 0.278 75 E C -0.986 175.619 176.600 0.008 0.000 1.009 75 E CA 0.951 57.368 56.400 0.028 0.000 0.856 75 E CB -1.170 28.548 29.700 0.030 0.000 1.428 75 E HN 0.741 nan 8.360 nan 0.000 0.423 76 Q N -0.819 118.978 119.800 -0.005 0.000 2.257 76 Q HA 0.762 5.102 4.340 -0.000 0.000 0.262 76 Q C -0.294 175.637 176.000 -0.114 0.000 0.997 76 Q CA -0.156 55.613 55.803 -0.057 0.000 0.873 76 Q CB 2.204 30.920 28.738 -0.036 0.000 1.312 76 Q HN 0.218 nan 8.270 nan 0.000 0.450 77 A N 1.453 124.076 122.820 -0.328 0.000 2.515 77 A HA 0.752 5.072 4.320 -0.000 0.000 0.296 77 A C -2.129 175.096 177.584 -0.597 0.000 1.094 77 A CA -0.426 51.322 52.037 -0.481 0.000 0.718 77 A CB 1.506 20.065 19.000 -0.735 0.000 1.307 77 A HN 0.669 nan 8.150 nan 0.000 0.408 78 Y N 0.362 120.458 120.300 -0.340 0.000 2.436 78 Y HA 0.574 5.124 4.550 -0.000 0.000 0.327 78 Y C -0.709 175.365 175.900 0.290 0.000 1.138 78 Y CA -0.384 57.715 58.100 -0.001 0.000 1.042 78 Y CB 1.985 40.474 38.460 0.048 0.000 1.302 78 Y HN 0.668 nan 8.280 nan 0.000 0.439 79 S N 5.756 121.348 115.700 -0.181 0.000 2.537 79 S HA 0.791 5.261 4.470 -0.000 0.000 0.301 79 S C -1.254 173.181 174.600 -0.274 0.000 1.092 79 S CA -0.759 57.405 58.200 -0.059 0.000 1.048 79 S CB 1.290 64.532 63.200 0.070 0.000 1.053 79 S HN 0.575 nan 8.310 nan 0.000 0.501 80 L N 1.824 123.042 121.223 -0.007 0.000 2.408 80 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 80 L C -0.547 176.219 176.870 -0.172 0.000 0.986 80 L CA -0.621 54.113 54.840 -0.176 0.000 0.820 80 L CB 2.400 44.315 42.059 -0.240 0.000 1.303 80 L HN 0.529 nan 8.230 nan 0.000 0.411 81 T N 2.347 116.734 114.554 -0.279 0.000 2.743 81 T HA 0.491 4.841 4.350 -0.000 0.000 0.292 81 T C -0.513 174.023 174.700 -0.273 0.000 0.972 81 T CA -0.198 61.807 62.100 -0.157 0.000 0.967 81 T CB 0.217 69.015 68.868 -0.117 0.000 0.926 81 T HN 0.078 nan 8.240 nan 0.000 0.459 82 F N 2.701 122.603 119.950 -0.080 0.000 2.411 82 F HA 0.365 4.892 4.527 -0.000 0.000 0.350 82 F C 1.618 177.386 175.800 -0.054 0.000 1.114 82 F CA -0.752 57.191 58.000 -0.096 0.000 1.135 82 F CB 1.298 40.275 39.000 -0.038 0.000 1.120 82 F HN 0.534 nan 8.300 nan 0.000 0.495 83 T N -0.444 114.141 114.554 0.052 0.000 3.355 83 T HA 0.401 4.751 4.350 -0.000 0.000 0.276 83 T C -0.404 174.330 174.700 0.057 0.000 1.003 83 T CA -0.412 61.704 62.100 0.026 0.000 0.943 83 T CB -0.306 68.536 68.868 -0.043 0.000 1.158 83 T HN 0.701 nan 8.240 nan 0.000 0.513 84 E N 0.302 120.582 120.200 0.133 0.000 3.127 84 E HA 0.464 4.814 4.350 -0.000 0.000 0.338 84 E C -0.507 176.247 176.600 0.258 0.000 1.049 84 E CA -0.626 55.867 56.400 0.155 0.000 0.864 84 E CB 1.259 31.039 29.700 0.134 0.000 1.247 84 E HN 0.478 nan 8.360 nan 0.000 0.452 85 A N 2.140 125.059 122.820 0.165 0.000 2.567 85 A HA 0.554 4.874 4.320 -0.000 0.000 0.236 85 A C 0.866 178.499 177.584 0.083 0.000 1.088 85 A CA 1.264 53.368 52.037 0.112 0.000 0.776 85 A CB -0.160 18.872 19.000 0.053 0.000 1.033 85 A HN 1.207 nan 8.150 nan 0.000 0.513 86 G N -1.326 107.415 108.800 -0.098 0.000 2.343 86 G HA2 0.420 4.380 3.960 -0.000 0.000 0.465 86 G HA3 0.420 4.380 3.960 -0.000 0.000 0.465 86 G C -0.616 173.883 174.900 -0.668 0.000 1.282 86 G CA -0.231 44.664 45.100 -0.340 0.000 0.996 86 G HN 1.418 nan 8.290 nan 0.000 0.521 87 T N 0.760 114.854 114.554 -0.767 0.000 2.812 87 T HA 0.634 4.984 4.350 -0.000 0.000 0.282 87 T C -1.450 172.870 174.700 -0.632 0.000 0.990 87 T CA -0.137 61.609 62.100 -0.590 0.000 0.960 87 T CB 1.150 69.860 68.868 -0.263 0.000 0.948 87 T HN 0.527 nan 8.240 nan 0.000 0.438 88 Y N 1.446 121.827 120.300 0.135 0.000 2.376 88 Y HA 0.413 4.963 4.550 -0.000 0.000 0.326 88 Y C -0.037 176.136 175.900 0.455 0.000 0.970 88 Y CA -1.556 56.746 58.100 0.338 0.000 1.248 88 Y CB 0.707 39.420 38.460 0.423 0.000 1.117 88 Y HN 0.499 nan 8.280 nan 0.000 0.476 89 D N 2.833 123.495 120.400 0.437 0.000 2.256 89 D HA 0.285 4.925 4.640 -0.000 0.000 0.250 89 D C -0.473 175.872 176.300 0.074 0.000 1.093 89 D CA 0.133 54.242 54.000 0.183 0.000 0.882 89 D CB 0.903 41.744 40.800 0.069 0.000 1.185 89 D HN 0.488 nan 8.370 nan 0.000 0.437 90 Y N -1.029 119.054 120.300 -0.362 0.000 2.665 90 Y HA 0.684 5.234 4.550 -0.000 0.000 0.336 90 Y C -0.341 175.388 175.900 -0.285 0.000 1.085 90 Y CA -1.093 56.565 58.100 -0.736 0.000 1.096 90 Y CB 1.385 38.947 38.460 -1.496 0.000 1.301 90 Y HN 0.472 nan 8.280 nan 0.000 0.493 91 H N -0.890 118.070 119.070 -0.184 0.000 2.990 91 H HA 0.452 5.008 4.556 -0.000 0.000 0.336 91 H C -1.623 173.778 175.328 0.122 0.000 1.306 91 H CA -1.270 54.759 56.048 -0.031 0.000 1.118 91 H CB 1.473 31.168 29.762 -0.112 0.000 1.856 91 H HN 1.082 nan 8.280 nan 0.000 0.538 92 C N 2.653 122.022 119.300 0.114 0.000 2.415 92 C HA 0.203 4.663 4.460 -0.000 0.000 0.369 92 C C 1.938 176.902 174.990 -0.044 0.000 1.279 92 C CA 0.512 59.513 59.018 -0.027 0.000 1.886 92 C CB -0.408 27.292 27.740 -0.067 0.000 2.468 92 C HN 0.896 nan 8.230 nan 0.000 0.553 93 T N 6.050 120.532 114.554 -0.119 0.000 2.597 93 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 93 T C -0.712 173.976 174.700 -0.019 0.000 1.053 93 T CA 2.403 64.532 62.100 0.048 0.000 1.165 93 T CB -0.981 67.863 68.868 -0.040 0.000 0.863 93 T HN 0.800 nan 8.240 nan 0.000 0.427 94 P HA 0.064 nan 4.420 nan 0.000 0.249 94 P C -0.545 176.617 177.300 -0.230 0.000 1.229 94 P CA 0.794 63.721 63.100 -0.289 0.000 0.788 94 P CB -0.176 31.244 31.700 -0.467 0.000 1.072 95 H N -0.284 118.711 119.070 -0.124 0.000 2.607 95 H HA 0.284 4.840 4.556 -0.000 0.000 0.248 95 H C -2.160 172.826 175.328 -0.570 0.000 1.355 95 H CA -1.955 53.776 56.048 -0.528 0.000 1.524 95 H CB 1.163 30.434 29.762 -0.817 0.000 1.563 95 H HN -0.037 nan 8.280 nan 0.000 0.509 96 P HA -0.136 nan 4.420 nan 0.000 0.233 96 P C 1.107 178.377 177.300 -0.050 0.000 1.167 96 P CA 0.601 63.667 63.100 -0.058 0.000 0.770 96 P CB -0.143 31.512 31.700 -0.075 0.000 0.837 97 F N -2.145 117.846 119.950 0.068 0.000 2.365 97 F HA 0.093 4.620 4.527 -0.000 0.000 0.300 97 F C 0.905 176.726 175.800 0.034 0.000 1.090 97 F CA 0.122 58.142 58.000 0.033 0.000 1.408 97 F CB -1.545 37.463 39.000 0.014 0.000 1.060 97 F HN -0.239 nan 8.300 nan 0.000 0.534 98 M N 2.215 121.645 119.600 -0.282 0.000 2.094 98 M HA 0.360 4.840 4.480 -0.000 0.000 0.348 98 M C -0.494 175.869 176.300 0.106 0.000 1.267 98 M CA 0.412 55.605 55.300 -0.178 0.000 1.125 98 M CB 0.916 33.192 32.600 -0.539 0.000 1.527 98 M HN 0.029 nan 8.290 nan 0.000 0.447 99 R N 1.334 121.941 120.500 0.179 0.000 2.750 99 R HA 0.861 5.201 4.340 -0.000 0.000 0.281 99 R C -0.220 176.007 176.300 -0.122 0.000 0.972 99 R CA -0.730 55.399 56.100 0.049 0.000 0.912 99 R CB 2.465 32.746 30.300 -0.033 0.000 1.187 99 R HN 0.833 nan 8.270 nan 0.000 0.464 100 G N 0.727 109.018 108.800 -0.848 0.000 2.866 100 G HA2 0.605 4.564 3.960 -0.000 0.000 0.289 100 G HA3 0.605 4.564 3.960 -0.000 0.000 0.289 100 G C -1.665 172.769 174.900 -0.777 0.000 1.396 100 G CA -0.780 43.758 45.100 -0.938 0.000 0.848 100 G HN 0.507 nan 8.290 nan 0.000 0.515 101 K N -1.339 118.938 120.400 -0.205 0.000 2.523 101 K HA 0.673 4.993 4.320 -0.000 0.000 0.257 101 K C -1.753 175.002 176.600 0.259 0.000 0.932 101 K CA -0.854 55.500 56.287 0.112 0.000 0.812 101 K CB 2.454 34.960 32.500 0.009 0.000 1.326 101 K HN 0.321 nan 8.250 nan 0.000 0.433 102 V N 2.482 122.577 119.914 0.301 0.000 2.370 102 V HA 0.257 4.377 4.120 -0.000 0.000 0.283 102 V C -0.546 175.462 176.094 -0.143 0.000 1.023 102 V CA -0.842 61.465 62.300 0.012 0.000 0.857 102 V CB 1.490 33.134 31.823 -0.298 0.000 0.985 102 V HN 0.598 nan 8.190 nan 0.000 0.443 103 V N 6.438 126.180 119.914 -0.286 0.000 2.304 103 V HA 0.274 4.394 4.120 -0.000 0.000 0.269 103 V C 0.033 175.948 176.094 -0.299 0.000 1.036 103 V CA -0.405 61.655 62.300 -0.401 0.000 0.840 103 V CB 1.498 32.849 31.823 -0.787 0.000 1.036 103 V HN 0.644 nan 8.190 nan 0.000 0.466 104 V N 5.464 125.265 119.914 -0.189 0.000 2.406 104 V HA 0.397 4.516 4.120 -0.000 0.000 0.272 104 V C 0.316 176.393 176.094 -0.028 0.000 1.043 104 V CA -0.438 61.830 62.300 -0.054 0.000 0.915 104 V CB 1.033 32.927 31.823 0.119 0.000 0.988 104 V HN 0.860 nan 8.190 nan 0.000 0.466 105 E N 0.000 120.201 120.200 0.002 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.413 56.400 0.022 0.000 0.976 105 E CB 0.000 29.732 29.700 0.054 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440