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 1j88_1_D DATA FIRST_RESID 4 DATA SEQUENCE KPKVSLNPPW NRIFKGENVT LTcNGNNFFE VSSTKWFHNG SLSEETNSSL DATA SEQUENCE NIVNAKFEDS GEYKcQHQQV NESEPVYLEV FSDWLLLQAS AEVVMEGQPL DATA SEQUENCE FLRcHGWRNW DVYKVIYYKD GEALKYWYEN HNISITNATV EDSGTYYcTG DATA SEQUENCE KVWQLDYESE PLNITVIK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.595 176.600 -0.008 0.000 0.988 4 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 4 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 5 P HA 0.363 nan 4.420 nan 0.000 0.281 5 P C -1.470 175.828 177.300 -0.003 0.000 1.264 5 P CA -0.619 62.483 63.100 0.004 0.000 0.824 5 P CB 1.456 33.161 31.700 0.008 0.000 1.092 6 K N 0.747 121.152 120.400 0.009 0.000 2.601 6 K HA 0.333 4.653 4.320 -0.001 0.000 0.249 6 K C -1.166 175.462 176.600 0.047 0.000 0.966 6 K CA -0.713 55.587 56.287 0.021 0.000 0.827 6 K CB 1.674 34.184 32.500 0.017 0.000 1.178 6 K HN 0.157 nan 8.250 nan 0.000 0.437 7 V N 3.764 123.719 119.914 0.067 0.000 2.529 7 V HA 0.094 4.213 4.120 -0.001 0.000 0.292 7 V C 0.349 176.480 176.094 0.062 0.000 1.028 7 V CA -0.066 62.304 62.300 0.117 0.000 1.074 7 V CB 0.653 32.575 31.823 0.166 0.000 0.958 7 V HN 0.864 nan 8.190 nan 0.000 0.481 8 S N 6.251 121.983 115.700 0.053 0.000 2.664 8 S HA 0.860 5.330 4.470 -0.001 0.000 0.304 8 S C -0.842 173.731 174.600 -0.045 0.000 1.099 8 S CA -0.938 57.261 58.200 -0.002 0.000 1.003 8 S CB 1.857 65.055 63.200 -0.002 0.000 1.092 8 S HN 0.450 nan 8.310 nan 0.000 0.525 9 L N 1.113 122.280 121.223 -0.093 0.000 2.354 9 L HA 0.661 5.000 4.340 -0.001 0.000 0.264 9 L C -0.907 175.852 176.870 -0.185 0.000 1.008 9 L CA -0.840 53.916 54.840 -0.139 0.000 0.819 9 L CB 2.017 43.993 42.059 -0.139 0.000 1.339 9 L HN 0.867 nan 8.230 nan 0.000 0.420 10 N N 1.296 119.879 118.700 -0.197 0.000 2.616 10 N HA 0.390 5.130 4.740 -0.001 0.000 0.281 10 N C -2.811 172.573 175.510 -0.210 0.000 1.145 10 N CA -0.877 52.037 53.050 -0.227 0.000 0.919 10 N CB 2.232 40.610 38.487 -0.181 0.000 1.509 10 N HN 0.153 nan 8.380 nan 0.000 0.537 11 P HA 0.121 nan 4.420 nan 0.000 0.270 11 P C -2.018 174.970 177.300 -0.521 0.000 1.221 11 P CA -0.807 62.024 63.100 -0.448 0.000 0.788 11 P CB 0.446 31.880 31.700 -0.445 0.000 0.904 12 P HA -0.064 nan 4.420 nan 0.000 0.223 12 P C -0.423 176.653 177.300 -0.372 0.000 1.151 12 P CA 0.554 63.283 63.100 -0.619 0.000 0.787 12 P CB -0.114 31.105 31.700 -0.802 0.000 0.788 13 W N 2.528 123.751 121.300 -0.129 0.000 2.443 13 W HA -0.018 4.642 4.660 -0.001 0.000 0.335 13 W C 1.312 177.781 176.519 -0.084 0.000 1.382 13 W CA -0.776 56.496 57.345 -0.122 0.000 1.305 13 W CB -0.325 29.026 29.460 -0.181 0.000 1.283 13 W HN 0.105 nan 8.180 nan 0.000 0.567 14 N N 3.008 121.839 118.700 0.217 0.000 2.214 14 N HA 0.067 4.807 4.740 -0.001 0.000 0.214 14 N C -0.393 175.220 175.510 0.171 0.000 1.132 14 N CA -0.217 52.918 53.050 0.142 0.000 0.856 14 N CB 0.285 38.851 38.487 0.131 0.000 1.020 14 N HN 0.502 nan 8.380 nan 0.000 0.509 15 R N 1.190 121.787 120.500 0.163 0.000 2.483 15 R HA 0.545 4.884 4.340 -0.001 0.000 0.303 15 R C -0.452 175.901 176.300 0.088 0.000 0.987 15 R CA -0.644 55.579 56.100 0.205 0.000 0.881 15 R CB 1.750 32.111 30.300 0.100 0.000 1.177 15 R HN 0.196 nan 8.270 nan 0.000 0.451 16 I N -1.772 118.906 120.570 0.180 0.000 3.145 16 I HA 0.583 4.752 4.170 -0.001 0.000 0.313 16 I C -0.710 175.517 176.117 0.184 0.000 1.122 16 I CA -1.329 60.008 61.300 0.062 0.000 0.987 16 I CB 1.833 39.877 38.000 0.072 0.000 1.236 16 I HN 0.298 nan 8.210 nan 0.000 0.453 17 F N 1.375 121.405 119.950 0.133 0.000 2.406 17 F HA 0.300 4.826 4.527 -0.001 0.000 0.327 17 F C 0.951 176.761 175.800 0.017 0.000 1.153 17 F CA -0.574 57.480 58.000 0.091 0.000 1.218 17 F CB 0.949 39.846 39.000 -0.171 0.000 1.215 17 F HN 0.497 nan 8.300 nan 0.000 0.570 18 K N 1.166 121.760 120.400 0.323 0.000 2.447 18 K HA 0.258 4.577 4.320 -0.001 0.000 0.281 18 K C 0.758 177.309 176.600 -0.082 0.000 1.031 18 K CA 1.007 57.361 56.287 0.112 0.000 1.019 18 K CB 0.100 32.675 32.500 0.126 0.000 0.918 18 K HN 0.861 nan 8.250 nan 0.000 0.476 19 G N 2.763 111.514 108.800 -0.082 0.000 2.194 19 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.236 19 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.236 19 G C -0.130 174.701 174.900 -0.114 0.000 0.987 19 G CA 0.098 45.125 45.100 -0.122 0.000 0.635 19 G HN 0.667 nan 8.290 nan 0.000 0.520 20 E N 0.398 120.550 120.200 -0.079 0.000 2.376 20 E HA 0.480 4.829 4.350 -0.001 0.000 0.254 20 E C -0.238 176.328 176.600 -0.057 0.000 1.213 20 E CA -0.479 55.884 56.400 -0.062 0.000 0.945 20 E CB 0.370 30.064 29.700 -0.009 0.000 1.057 20 E HN 0.264 nan 8.360 nan 0.000 0.479 21 N N 0.020 118.683 118.700 -0.062 0.000 2.272 21 N HA 0.506 5.246 4.740 -0.001 0.000 0.305 21 N C -1.495 173.962 175.510 -0.087 0.000 1.103 21 N CA -0.548 52.455 53.050 -0.077 0.000 0.791 21 N CB 2.267 40.705 38.487 -0.080 0.000 1.356 21 N HN 0.203 nan 8.380 nan 0.000 0.486 22 V N 0.177 120.021 119.914 -0.117 0.000 2.932 22 V HA 0.599 4.719 4.120 -0.001 0.000 0.307 22 V C -1.198 174.785 176.094 -0.185 0.000 1.147 22 V CA -0.361 61.854 62.300 -0.142 0.000 0.951 22 V CB 2.241 33.980 31.823 -0.141 0.000 1.031 22 V HN 0.713 nan 8.190 nan 0.000 0.426 23 T N 7.519 121.963 114.554 -0.183 0.000 2.779 23 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 23 T C -0.462 174.108 174.700 -0.217 0.000 0.987 23 T CA -0.289 61.693 62.100 -0.197 0.000 0.966 23 T CB 0.917 69.699 68.868 -0.143 0.000 0.933 23 T HN 0.579 nan 8.240 nan 0.000 0.442 24 L N 3.772 124.814 121.223 -0.302 0.000 2.287 24 L HA 0.372 4.711 4.340 -0.001 0.000 0.280 24 L C 0.548 177.351 176.870 -0.112 0.000 1.055 24 L CA -0.783 53.892 54.840 -0.275 0.000 0.863 24 L CB 0.153 41.918 42.059 -0.489 0.000 1.245 24 L HN 0.566 nan 8.230 nan 0.000 0.432 25 T N 0.260 114.833 114.554 0.031 0.000 2.899 25 T HA 0.009 4.358 4.350 -0.001 0.000 0.295 25 T C 0.807 175.684 174.700 0.296 0.000 1.033 25 T CA -0.352 61.847 62.100 0.165 0.000 1.084 25 T CB 2.036 70.967 68.868 0.105 0.000 0.979 25 T HN 0.747 nan 8.240 nan 0.000 0.532 26 c N 1.789 120.589 118.600 0.333 0.000 2.551 26 c HA 0.228 4.798 4.570 -0.001 0.000 0.277 26 c C 1.918 176.078 174.090 0.116 0.000 1.349 26 c CA 0.180 56.637 56.329 0.213 0.000 1.750 26 c CB -0.880 41.627 42.510 -0.006 0.000 2.058 26 c HN 0.919 nan 8.230 nan 0.000 0.518 27 N N -1.124 117.653 118.700 0.128 0.000 2.113 27 N HA 0.183 4.922 4.740 -0.001 0.000 0.236 27 N C 0.403 175.973 175.510 0.100 0.000 1.263 27 N CA 0.990 54.071 53.050 0.051 0.000 0.831 27 N CB 1.178 39.624 38.487 -0.069 0.000 1.259 27 N HN 0.528 nan 8.380 nan 0.000 0.469 28 G N -0.125 108.875 108.800 0.334 0.000 2.798 28 G HA2 0.328 4.287 3.960 -0.001 0.000 0.286 28 G HA3 0.328 4.287 3.960 -0.001 0.000 0.286 28 G C 0.135 175.195 174.900 0.266 0.000 1.389 28 G CA -0.297 45.142 45.100 0.566 0.000 0.894 28 G HN -0.002 nan 8.290 nan 0.000 0.488 29 N N 0.203 118.967 118.700 0.107 0.000 2.047 29 N HA -0.098 4.642 4.740 -0.001 0.000 0.193 29 N C 1.410 176.758 175.510 -0.269 0.000 1.055 29 N CA 1.373 54.363 53.050 -0.100 0.000 0.847 29 N CB -0.125 38.293 38.487 -0.116 0.000 1.038 29 N HN 0.478 nan 8.380 nan 0.000 0.427 30 N N -0.375 118.023 118.700 -0.502 0.000 2.607 30 N HA 0.094 4.833 4.740 -0.001 0.000 0.207 30 N C -0.456 174.574 175.510 -0.799 0.000 1.040 30 N CA 0.468 53.057 53.050 -0.769 0.000 0.947 30 N CB 0.151 37.986 38.487 -1.086 0.000 1.293 30 N HN 0.077 nan 8.380 nan 0.000 0.446 31 F N 0.723 120.307 119.950 -0.610 0.000 2.577 31 F HA 0.456 4.982 4.527 -0.001 0.000 0.344 31 F C -1.203 174.198 175.800 -0.666 0.000 1.145 31 F CA -0.941 56.769 58.000 -0.483 0.000 0.996 31 F CB 0.755 39.583 39.000 -0.286 0.000 1.248 31 F HN -0.203 nan 8.300 nan 0.000 0.447 32 F N 1.760 121.816 119.950 0.176 0.000 3.034 32 F HA 0.266 4.792 4.527 -0.001 0.000 0.371 32 F C -0.258 175.590 175.800 0.080 0.000 1.233 32 F CA -1.513 56.547 58.000 0.099 0.000 1.134 32 F CB 1.634 40.675 39.000 0.069 0.000 1.495 32 F HN 0.434 nan 8.300 nan 0.000 0.563 33 E N 2.686 123.030 120.200 0.239 0.000 2.109 33 E HA 0.786 5.135 4.350 -0.001 0.000 0.278 33 E C -1.265 175.397 176.600 0.103 0.000 0.954 33 E CA -0.589 55.894 56.400 0.139 0.000 0.779 33 E CB 2.172 31.920 29.700 0.080 0.000 1.093 33 E HN 0.285 nan 8.360 nan 0.000 0.401 34 V N 2.172 122.142 119.914 0.094 0.000 3.258 34 V HA 0.161 4.280 4.120 -0.001 0.000 0.299 34 V C 0.331 176.468 176.094 0.072 0.000 1.376 34 V CA -0.053 62.284 62.300 0.061 0.000 1.063 34 V CB 2.067 33.908 31.823 0.029 0.000 1.103 34 V HN 0.885 nan 8.190 nan 0.000 0.451 35 S N -0.560 115.173 115.700 0.055 0.000 2.694 35 S HA 0.121 4.591 4.470 -0.001 0.000 0.225 35 S C 1.135 175.768 174.600 0.055 0.000 1.012 35 S CA 0.674 58.908 58.200 0.056 0.000 0.896 35 S CB -0.020 63.203 63.200 0.038 0.000 0.838 35 S HN 0.850 nan 8.310 nan 0.000 0.604 36 S N 2.268 117.996 115.700 0.046 0.000 2.571 36 S HA 0.401 4.871 4.470 -0.001 0.000 0.297 36 S C -0.719 173.905 174.600 0.040 0.000 1.234 36 S CA 0.134 58.355 58.200 0.035 0.000 1.120 36 S CB -0.984 62.235 63.200 0.032 0.000 0.923 36 S HN 0.574 nan 8.310 nan 0.000 0.504 37 T N 5.620 120.140 114.554 -0.058 0.000 2.868 37 T HA 0.466 4.815 4.350 -0.001 0.000 0.306 37 T C -1.336 173.157 174.700 -0.345 0.000 1.224 37 T CA -0.966 60.984 62.100 -0.249 0.000 1.012 37 T CB 1.597 70.305 68.868 -0.266 0.000 1.221 37 T HN 0.533 nan 8.240 nan 0.000 0.499 38 K N 0.857 120.924 120.400 -0.554 0.000 2.397 38 K HA 0.534 4.854 4.320 -0.001 0.000 0.253 38 K C -1.595 174.551 176.600 -0.756 0.000 0.932 38 K CA -0.701 55.267 56.287 -0.532 0.000 0.795 38 K CB 2.295 34.617 32.500 -0.296 0.000 1.159 38 K HN 0.526 nan 8.250 nan 0.000 0.424 39 W N 2.658 123.717 121.300 -0.401 0.000 2.656 39 W HA 0.415 5.075 4.660 -0.001 0.000 0.327 39 W C -0.902 175.380 176.519 -0.395 0.000 1.041 39 W CA -0.659 56.558 57.345 -0.212 0.000 1.229 39 W CB 1.127 30.548 29.460 -0.065 0.000 1.397 39 W HN 0.395 nan 8.180 nan 0.000 0.479 40 F N 2.701 122.828 119.950 0.296 0.000 2.434 40 F HA 0.170 4.697 4.527 -0.001 0.000 0.367 40 F C 0.086 175.948 175.800 0.103 0.000 1.093 40 F CA -1.007 57.083 58.000 0.150 0.000 1.085 40 F CB 0.515 39.552 39.000 0.062 0.000 1.322 40 F HN 0.265 nan 8.300 nan 0.000 0.452 41 H N 3.653 122.733 119.070 0.017 0.000 2.782 41 H HA 0.296 4.851 4.556 -0.001 0.000 0.285 41 H C 0.196 175.421 175.328 -0.172 0.000 1.093 41 H CA -0.694 55.160 56.048 -0.324 0.000 1.410 41 H CB 0.198 29.736 29.762 -0.373 0.000 1.439 41 H HN 0.583 nan 8.280 nan 0.000 0.469 42 N N 3.726 122.212 118.700 -0.357 0.000 2.758 42 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 42 N C 1.172 176.628 175.510 -0.091 0.000 1.076 42 N CA 1.480 54.368 53.050 -0.270 0.000 0.696 42 N CB -1.290 36.934 38.487 -0.439 0.000 0.979 42 N HN 1.037 nan 8.380 nan 0.000 0.550 43 G N -2.433 106.378 108.800 0.017 0.000 2.435 43 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.245 43 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.245 43 G C 0.267 175.285 174.900 0.197 0.000 1.073 43 G CA 0.559 45.709 45.100 0.083 0.000 0.638 43 G HN 0.675 nan 8.290 nan 0.000 0.521 44 S N 1.550 117.315 115.700 0.108 0.000 2.510 44 S HA 0.482 4.951 4.470 -0.001 0.000 0.279 44 S C 0.361 175.037 174.600 0.127 0.000 1.284 44 S CA -0.296 57.968 58.200 0.106 0.000 1.059 44 S CB 1.682 64.901 63.200 0.031 0.000 0.901 44 S HN 0.922 nan 8.310 nan 0.000 0.491 45 L N 3.598 124.870 121.223 0.081 0.000 2.485 45 L HA 0.222 4.561 4.340 -0.001 0.000 0.275 45 L C 0.569 177.385 176.870 -0.090 0.000 1.207 45 L CA 0.741 55.483 54.840 -0.162 0.000 0.855 45 L CB 0.702 42.658 42.059 -0.172 0.000 1.114 45 L HN 0.642 nan 8.230 nan 0.000 0.485 46 S N 2.290 117.923 115.700 -0.112 0.000 2.713 46 S HA 0.343 4.812 4.470 -0.001 0.000 0.283 46 S C 0.754 175.352 174.600 -0.003 0.000 1.161 46 S CA -0.337 57.867 58.200 0.006 0.000 0.999 46 S CB 0.839 64.100 63.200 0.101 0.000 1.039 46 S HN 0.796 nan 8.310 nan 0.000 0.548 47 E N 0.155 120.367 120.200 0.019 0.000 2.442 47 E HA 0.075 4.424 4.350 -0.001 0.000 0.195 47 E C -0.100 176.523 176.600 0.038 0.000 1.030 47 E CA 0.029 56.438 56.400 0.016 0.000 0.869 47 E CB 0.247 29.952 29.700 0.009 0.000 0.857 47 E HN 0.556 nan 8.360 nan 0.000 0.505 48 E N 0.798 121.045 120.200 0.078 0.000 2.349 48 E HA 0.035 4.385 4.350 -0.001 0.000 0.265 48 E C 0.681 177.397 176.600 0.194 0.000 1.064 48 E CA 0.254 56.723 56.400 0.114 0.000 0.886 48 E CB 1.009 30.755 29.700 0.077 0.000 1.036 48 E HN 0.029 nan 8.360 nan 0.000 0.413 49 T N 0.486 115.128 114.554 0.148 0.000 2.964 49 T HA 0.179 4.528 4.350 -0.001 0.000 0.250 49 T C 0.637 175.425 174.700 0.146 0.000 0.982 49 T CA -0.364 61.803 62.100 0.111 0.000 0.959 49 T CB -0.194 68.704 68.868 0.049 0.000 1.141 49 T HN 0.337 nan 8.240 nan 0.000 0.494 50 N N 2.904 121.705 118.700 0.168 0.000 2.454 50 N HA 0.043 4.782 4.740 -0.001 0.000 0.254 50 N C 1.555 177.237 175.510 0.287 0.000 1.228 50 N CA 0.781 53.932 53.050 0.169 0.000 0.900 50 N CB 1.509 40.067 38.487 0.119 0.000 1.089 50 N HN 0.407 nan 8.380 nan 0.000 0.449 51 S N 0.933 116.775 115.700 0.237 0.000 2.462 51 S HA -0.089 4.380 4.470 -0.001 0.000 0.243 51 S C 0.452 175.315 174.600 0.438 0.000 1.003 51 S CA 0.528 58.908 58.200 0.299 0.000 0.970 51 S CB -0.076 63.261 63.200 0.229 0.000 0.762 51 S HN 0.390 nan 8.310 nan 0.000 0.510 52 S N 2.087 117.955 115.700 0.280 0.000 2.498 52 S HA 0.576 5.045 4.470 -0.001 0.000 0.324 52 S C -0.879 173.706 174.600 -0.026 0.000 1.071 52 S CA -0.775 57.506 58.200 0.134 0.000 1.113 52 S CB 1.322 64.560 63.200 0.064 0.000 0.976 52 S HN 0.459 nan 8.310 nan 0.000 0.462 53 L N 5.260 126.292 121.223 -0.319 0.000 2.264 53 L HA 0.509 4.849 4.340 -0.001 0.000 0.287 53 L C -0.285 176.328 176.870 -0.427 0.000 1.039 53 L CA -0.266 54.236 54.840 -0.564 0.000 0.829 53 L CB -0.149 41.081 42.059 -1.382 0.000 1.211 53 L HN 0.397 nan 8.230 nan 0.000 0.427 54 N N 5.421 123.963 118.700 -0.264 0.000 2.424 54 N HA 0.455 5.194 4.740 -0.001 0.000 0.257 54 N C -0.775 174.603 175.510 -0.219 0.000 1.250 54 N CA -0.067 52.855 53.050 -0.212 0.000 0.946 54 N CB 1.603 40.008 38.487 -0.137 0.000 1.175 54 N HN 0.591 nan 8.380 nan 0.000 0.477 55 I N 1.425 121.882 120.570 -0.188 0.000 2.500 55 I HA 0.216 4.385 4.170 -0.001 0.000 0.286 55 I C -0.109 175.938 176.117 -0.118 0.000 1.063 55 I CA -0.627 60.576 61.300 -0.162 0.000 1.062 55 I CB 1.793 39.678 38.000 -0.192 0.000 1.223 55 I HN 0.067 nan 8.210 nan 0.000 0.435 56 V N 4.110 123.967 119.914 -0.094 0.000 3.488 56 V HA 0.306 4.426 4.120 -0.001 0.000 0.291 56 V C 0.666 176.717 176.094 -0.072 0.000 1.163 56 V CA -1.088 61.165 62.300 -0.079 0.000 0.971 56 V CB 0.898 32.680 31.823 -0.068 0.000 1.245 56 V HN 0.692 nan 8.190 nan 0.000 0.456 57 N N 2.053 120.712 118.700 -0.070 0.000 2.220 57 N HA -0.155 4.584 4.740 -0.001 0.000 0.294 57 N C 0.187 175.656 175.510 -0.068 0.000 1.243 57 N CA 0.825 53.831 53.050 -0.073 0.000 0.936 57 N CB -0.411 38.034 38.487 -0.070 0.000 1.228 57 N HN 0.881 nan 8.380 nan 0.000 0.527 58 A N 3.120 125.905 122.820 -0.059 0.000 2.548 58 A HA 0.079 4.398 4.320 -0.001 0.000 0.247 58 A C 0.626 178.178 177.584 -0.053 0.000 1.067 58 A CA 0.335 52.353 52.037 -0.032 0.000 0.757 58 A CB 0.391 19.395 19.000 0.006 0.000 0.996 58 A HN 0.508 nan 8.150 nan 0.000 0.504 59 K N 1.969 122.347 120.400 -0.037 0.000 2.259 59 K HA 0.448 4.767 4.320 -0.001 0.000 0.249 59 K C 0.083 176.713 176.600 0.049 0.000 0.942 59 K CA -0.649 55.579 56.287 -0.098 0.000 0.816 59 K CB 1.377 33.838 32.500 -0.065 0.000 1.155 59 K HN 0.622 nan 8.250 nan 0.000 0.428 60 F N 1.357 121.333 119.950 0.044 0.000 2.141 60 F HA -0.297 4.230 4.527 -0.001 0.000 0.300 60 F C 1.609 177.439 175.800 0.051 0.000 1.079 60 F CA 0.921 58.942 58.000 0.035 0.000 1.264 60 F CB -0.030 38.982 39.000 0.020 0.000 1.011 60 F HN 0.636 nan 8.300 nan 0.000 0.487 61 E N 0.182 120.528 120.200 0.243 0.000 2.265 61 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 61 E C 1.420 178.173 176.600 0.254 0.000 0.996 61 E CA 1.121 57.639 56.400 0.196 0.000 0.832 61 E CB -0.481 29.304 29.700 0.142 0.000 0.756 61 E HN 0.386 nan 8.360 nan 0.000 0.491 62 D N 0.134 120.656 120.400 0.204 0.000 2.312 62 D HA -0.009 4.631 4.640 -0.001 0.000 0.211 62 D C 0.156 176.639 176.300 0.305 0.000 0.964 62 D CA 0.401 54.511 54.000 0.183 0.000 0.877 62 D CB -0.094 40.758 40.800 0.088 0.000 0.924 62 D HN -0.021 nan 8.370 nan 0.000 0.515 63 S N 0.030 115.893 115.700 0.272 0.000 2.552 63 S HA 0.440 4.909 4.470 -0.001 0.000 0.289 63 S C 0.761 175.561 174.600 0.333 0.000 1.304 63 S CA 0.274 58.627 58.200 0.256 0.000 1.063 63 S CB 1.294 64.571 63.200 0.128 0.000 0.848 63 S HN 0.446 nan 8.310 nan 0.000 0.499 64 G N 1.513 110.537 108.800 0.373 0.000 2.333 64 G HA2 0.290 4.249 3.960 -0.001 0.000 0.288 64 G HA3 0.290 4.249 3.960 -0.001 0.000 0.288 64 G C -1.839 173.276 174.900 0.358 0.000 1.286 64 G CA -0.862 44.410 45.100 0.285 0.000 0.865 64 G HN 0.617 nan 8.290 nan 0.000 0.506 65 E N -0.259 120.044 120.200 0.173 0.000 2.151 65 E HA 0.637 4.986 4.350 -0.001 0.000 0.275 65 E C -1.398 175.217 176.600 0.025 0.000 0.936 65 E CA -0.607 55.865 56.400 0.120 0.000 0.777 65 E CB 1.022 30.818 29.700 0.160 0.000 1.108 65 E HN 0.389 nan 8.360 nan 0.000 0.401 66 Y N 2.596 122.917 120.300 0.035 0.000 2.562 66 Y HA 0.457 5.007 4.550 -0.001 0.000 0.343 66 Y C -0.228 175.751 175.900 0.133 0.000 1.025 66 Y CA -0.744 57.448 58.100 0.153 0.000 1.082 66 Y CB 2.031 40.570 38.460 0.131 0.000 1.264 66 Y HN 0.456 nan 8.280 nan 0.000 0.478 67 K N 0.053 120.732 120.400 0.464 0.000 2.587 67 K HA 0.786 5.105 4.320 -0.001 0.000 0.276 67 K C -1.669 175.137 176.600 0.343 0.000 0.956 67 K CA -0.874 55.602 56.287 0.315 0.000 0.857 67 K CB 1.270 33.846 32.500 0.127 0.000 1.431 67 K HN 0.763 nan 8.250 nan 0.000 0.420 68 c N -0.761 117.840 118.600 0.002 0.000 2.848 68 c HA 0.839 5.408 4.570 -0.001 0.000 0.317 68 c C -0.857 173.061 174.090 -0.287 0.000 1.260 68 c CA -0.450 55.613 56.329 -0.442 0.000 1.656 68 c CB 1.495 43.252 42.510 -1.256 0.000 2.174 68 c HN 1.054 nan 8.230 nan 0.000 0.479 69 Q N 0.236 119.808 119.800 -0.380 0.000 2.482 69 Q HA 0.492 4.832 4.340 -0.001 0.000 0.286 69 Q C -1.492 174.244 176.000 -0.441 0.000 1.007 69 Q CA -0.447 55.194 55.803 -0.270 0.000 0.801 69 Q CB 1.899 30.622 28.738 -0.024 0.000 1.455 69 Q HN 0.974 nan 8.270 nan 0.000 0.398 70 H N 0.634 119.650 119.070 -0.090 0.000 2.915 70 H HA 0.161 4.716 4.556 -0.001 0.000 0.298 70 H C 0.155 175.451 175.328 -0.053 0.000 1.516 70 H CA -0.469 55.527 56.048 -0.087 0.000 1.480 70 H CB 1.289 30.997 29.762 -0.090 0.000 1.847 70 H HN 0.672 nan 8.280 nan 0.000 0.806 71 Q N 0.575 120.448 119.800 0.122 0.000 2.002 71 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 71 Q C 0.683 176.703 176.000 0.033 0.000 0.988 71 Q CA 1.725 57.557 55.803 0.049 0.000 0.843 71 Q CB 0.142 28.896 28.738 0.028 0.000 0.908 71 Q HN 0.546 nan 8.270 nan 0.000 0.420 72 Q N 0.074 119.892 119.800 0.030 0.000 2.773 72 Q HA 0.471 4.811 4.340 -0.001 0.000 0.373 72 Q C -1.752 174.256 176.000 0.014 0.000 0.940 72 Q CA -0.431 55.379 55.803 0.012 0.000 1.015 72 Q CB 0.591 29.327 28.738 -0.003 0.000 1.349 72 Q HN 0.068 nan 8.270 nan 0.000 0.413 73 V N 0.404 120.333 119.914 0.025 0.000 3.178 73 V HA 0.391 4.511 4.120 -0.001 0.000 0.302 73 V C -0.568 175.525 176.094 -0.002 0.000 1.262 73 V CA -1.264 61.048 62.300 0.019 0.000 1.030 73 V CB 2.330 34.190 31.823 0.061 0.000 1.074 73 V HN 0.430 nan 8.190 nan 0.000 0.438 74 N N 2.384 121.075 118.700 -0.015 0.000 2.472 74 N HA 0.240 4.979 4.740 -0.001 0.000 0.277 74 N C -0.006 175.474 175.510 -0.051 0.000 1.081 74 N CA -0.293 52.736 53.050 -0.036 0.000 0.973 74 N CB 1.097 39.564 38.487 -0.034 0.000 1.105 74 N HN 0.902 nan 8.380 nan 0.000 0.470 75 E N 0.184 120.334 120.200 -0.083 0.000 2.537 75 E HA -0.035 4.315 4.350 -0.001 0.000 0.269 75 E C 0.032 176.587 176.600 -0.076 0.000 1.038 75 E CA -0.000 56.338 56.400 -0.103 0.000 0.977 75 E CB 0.153 29.737 29.700 -0.194 0.000 0.973 75 E HN 0.523 nan 8.360 nan 0.000 0.456 76 S N 1.886 117.548 115.700 -0.063 0.000 2.614 76 S HA 0.068 4.537 4.470 -0.001 0.000 0.265 76 S C 0.164 174.746 174.600 -0.029 0.000 1.303 76 S CA -0.965 57.214 58.200 -0.036 0.000 1.000 76 S CB 0.878 64.065 63.200 -0.022 0.000 0.935 76 S HN 0.498 nan 8.310 nan 0.000 0.551 77 E N 2.120 122.310 120.200 -0.017 0.000 2.299 77 E HA 0.235 4.585 4.350 -0.001 0.000 0.272 77 E C -2.236 174.341 176.600 -0.039 0.000 1.043 77 E CA -1.808 54.581 56.400 -0.019 0.000 0.895 77 E CB -0.267 29.433 29.700 0.001 0.000 1.011 77 E HN 0.447 nan 8.360 nan 0.000 0.432 78 P HA -0.090 nan 4.420 nan 0.000 0.266 78 P C -0.619 176.497 177.300 -0.307 0.000 1.186 78 P CA 0.228 63.202 63.100 -0.210 0.000 0.767 78 P CB 0.493 31.988 31.700 -0.342 0.000 0.820 79 V N 4.217 123.975 119.914 -0.259 0.000 2.444 79 V HA 0.271 4.391 4.120 -0.001 0.000 0.294 79 V C -0.658 175.329 176.094 -0.177 0.000 1.022 79 V CA -0.482 61.718 62.300 -0.167 0.000 0.850 79 V CB 0.755 32.572 31.823 -0.011 0.000 0.992 79 V HN 0.366 nan 8.190 nan 0.000 0.426 80 Y N 5.100 125.495 120.300 0.159 0.000 2.308 80 Y HA 0.662 5.211 4.550 -0.001 0.000 0.329 80 Y C -0.054 175.946 175.900 0.167 0.000 1.111 80 Y CA -0.732 57.475 58.100 0.177 0.000 1.179 80 Y CB 1.413 39.950 38.460 0.128 0.000 1.201 80 Y HN 0.509 nan 8.280 nan 0.000 0.483 81 L N 3.298 124.739 121.223 0.362 0.000 2.381 81 L HA 0.530 4.869 4.340 -0.001 0.000 0.274 81 L C -1.003 176.006 176.870 0.232 0.000 0.988 81 L CA -0.619 54.370 54.840 0.248 0.000 0.824 81 L CB 1.845 44.012 42.059 0.180 0.000 1.263 81 L HN 0.706 nan 8.230 nan 0.000 0.410 82 E N 3.381 123.696 120.200 0.193 0.000 2.210 82 E HA 0.590 4.939 4.350 -0.001 0.000 0.266 82 E C -1.649 174.998 176.600 0.078 0.000 0.883 82 E CA -0.770 55.678 56.400 0.081 0.000 0.761 82 E CB 2.077 31.802 29.700 0.041 0.000 1.156 82 E HN 0.504 nan 8.360 nan 0.000 0.412 83 V N 5.031 124.924 119.914 -0.035 0.000 2.472 83 V HA 0.460 4.579 4.120 -0.001 0.000 0.290 83 V C -0.641 175.434 176.094 -0.031 0.000 1.037 83 V CA -0.327 62.051 62.300 0.131 0.000 0.908 83 V CB 0.710 32.700 31.823 0.278 0.000 0.985 83 V HN 0.539 nan 8.190 nan 0.000 0.454 84 F N 1.587 121.715 119.950 0.296 0.000 2.598 84 F HA 0.694 5.220 4.527 -0.001 0.000 0.327 84 F C 0.349 176.551 175.800 0.669 0.000 1.057 84 F CA -0.767 57.450 58.000 0.361 0.000 0.957 84 F CB 2.177 41.311 39.000 0.224 0.000 1.278 84 F HN 0.351 nan 8.300 nan 0.000 0.484 85 S N 1.409 117.572 115.700 0.773 0.000 2.779 85 S HA 0.570 5.039 4.470 -0.001 0.000 0.293 85 S C -1.763 173.040 174.600 0.339 0.000 1.150 85 S CA -0.270 58.293 58.200 0.605 0.000 1.057 85 S CB 0.387 63.849 63.200 0.437 0.000 1.021 85 S HN 0.730 nan 8.310 nan 0.000 0.485 86 D N 2.429 122.984 120.400 0.258 0.000 2.798 86 D HA 0.105 4.744 4.640 -0.001 0.000 0.265 86 D C 0.206 176.517 176.300 0.018 0.000 1.223 86 D CA -0.451 53.616 54.000 0.112 0.000 0.743 86 D CB 0.496 41.517 40.800 0.368 0.000 1.276 86 D HN 0.498 nan 8.370 nan 0.000 0.421 87 W N 0.785 122.071 121.300 -0.024 0.000 2.354 87 W HA 0.067 4.727 4.660 -0.001 0.000 0.315 87 W C 0.759 177.331 176.519 0.088 0.000 1.206 87 W CA 0.766 58.023 57.345 -0.146 0.000 1.290 87 W CB 0.114 29.271 29.460 -0.504 0.000 1.152 87 W HN 0.189 nan 8.180 nan 0.000 0.489 88 L N 0.403 121.881 121.223 0.425 0.000 2.354 88 L HA 0.447 4.786 4.340 -0.001 0.000 0.269 88 L C -0.929 176.118 176.870 0.294 0.000 1.005 88 L CA -1.052 53.999 54.840 0.353 0.000 0.819 88 L CB 2.030 44.223 42.059 0.222 0.000 1.311 88 L HN -0.327 nan 8.230 nan 0.000 0.423 89 L N 3.508 124.800 121.223 0.114 0.000 2.406 89 L HA 0.516 4.855 4.340 -0.001 0.000 0.272 89 L C -1.179 175.553 176.870 -0.230 0.000 0.980 89 L CA -0.496 54.190 54.840 -0.257 0.000 0.831 89 L CB 1.811 43.337 42.059 -0.889 0.000 1.253 89 L HN 0.438 nan 8.230 nan 0.000 0.406 90 L N 4.875 125.974 121.223 -0.206 0.000 2.281 90 L HA 0.467 4.806 4.340 -0.001 0.000 0.285 90 L C -0.407 176.310 176.870 -0.255 0.000 1.074 90 L CA 0.539 55.299 54.840 -0.133 0.000 0.817 90 L CB 0.643 42.703 42.059 0.002 0.000 1.168 90 L HN 0.721 nan 8.230 nan 0.000 0.434 91 Q N 4.163 123.748 119.800 -0.358 0.000 2.274 91 Q HA 0.811 5.151 4.340 -0.001 0.000 0.260 91 Q C -0.953 174.826 176.000 -0.368 0.000 0.974 91 Q CA -0.844 54.672 55.803 -0.478 0.000 0.876 91 Q CB 2.008 30.165 28.738 -0.968 0.000 1.297 91 Q HN 0.837 nan 8.270 nan 0.000 0.446 92 A N 0.827 123.590 122.820 -0.096 0.000 2.386 92 A HA 0.463 4.783 4.320 -0.001 0.000 0.311 92 A C 0.726 178.526 177.584 0.360 0.000 1.068 92 A CA -0.481 51.598 52.037 0.071 0.000 0.743 92 A CB 1.305 20.316 19.000 0.017 0.000 1.258 92 A HN 0.857 nan 8.150 nan 0.000 0.429 93 S N 1.418 117.393 115.700 0.457 0.000 2.351 93 S HA 0.185 4.654 4.470 -0.001 0.000 0.220 93 S C 0.946 175.655 174.600 0.183 0.000 1.035 93 S CA 1.319 59.727 58.200 0.346 0.000 1.031 93 S CB -0.365 63.030 63.200 0.325 0.000 0.928 93 S HN 2.149 nan 8.310 nan 0.000 0.433 94 A N 0.158 123.065 122.820 0.146 0.000 2.475 94 A HA 0.671 4.990 4.320 -0.001 0.000 0.301 94 A C 0.258 177.892 177.584 0.083 0.000 1.059 94 A CA -0.695 51.403 52.037 0.101 0.000 0.710 94 A CB 1.198 20.247 19.000 0.081 0.000 1.288 94 A HN 0.276 nan 8.150 nan 0.000 0.408 95 E N 0.048 120.299 120.200 0.085 0.000 2.385 95 E HA 0.145 4.495 4.350 -0.001 0.000 0.194 95 E C -0.428 176.212 176.600 0.066 0.000 1.013 95 E CA 0.701 57.145 56.400 0.074 0.000 0.866 95 E CB 0.398 30.151 29.700 0.089 0.000 0.832 95 E HN 0.414 nan 8.360 nan 0.000 0.500 96 V N 1.299 121.252 119.914 0.066 0.000 2.686 96 V HA 0.368 4.487 4.120 -0.001 0.000 0.306 96 V C -0.464 175.660 176.094 0.051 0.000 1.065 96 V CA -0.926 61.409 62.300 0.059 0.000 0.894 96 V CB 2.140 34.001 31.823 0.063 0.000 1.004 96 V HN -0.207 nan 8.190 nan 0.000 0.424 97 V N 4.078 124.018 119.914 0.042 0.000 2.888 97 V HA 0.475 4.594 4.120 -0.001 0.000 0.309 97 V C -0.245 175.867 176.094 0.030 0.000 1.114 97 V CA -0.743 61.578 62.300 0.035 0.000 0.940 97 V CB 2.391 34.231 31.823 0.028 0.000 1.021 97 V HN 0.789 nan 8.190 nan 0.000 0.426 98 M N 2.523 122.140 119.600 0.027 0.000 2.217 98 M HA 0.218 4.697 4.480 -0.001 0.000 0.352 98 M C 0.520 176.831 176.300 0.018 0.000 1.376 98 M CA 0.345 55.659 55.300 0.023 0.000 1.107 98 M CB -0.076 32.537 32.600 0.021 0.000 1.723 98 M HN 0.836 nan 8.290 nan 0.000 0.461 99 E N 1.297 121.507 120.200 0.017 0.000 2.765 99 E HA 0.041 4.390 4.350 -0.001 0.000 0.256 99 E C 1.029 177.634 176.600 0.010 0.000 0.935 99 E CA 1.219 57.627 56.400 0.013 0.000 0.954 99 E CB 0.274 29.983 29.700 0.014 0.000 0.908 99 E HN 0.930 nan 8.360 nan 0.000 0.500 100 G N 3.346 112.149 108.800 0.005 0.000 2.238 100 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 100 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 100 G C 0.186 175.087 174.900 0.001 0.000 0.996 100 G CA -0.080 45.021 45.100 0.003 0.000 0.632 100 G HN 0.507 nan 8.290 nan 0.000 0.503 101 Q N 1.184 120.986 119.800 0.004 0.000 2.237 101 Q HA 0.523 4.863 4.340 -0.001 0.000 0.219 101 Q C -2.227 173.768 176.000 -0.008 0.000 0.999 101 Q CA -1.522 54.287 55.803 0.010 0.000 0.959 101 Q CB 0.963 29.715 28.738 0.022 0.000 1.173 101 Q HN 0.390 nan 8.270 nan 0.000 0.527 102 P HA 0.326 nan 4.420 nan 0.000 0.281 102 P C -1.081 176.185 177.300 -0.055 0.000 1.249 102 P CA -0.525 62.544 63.100 -0.050 0.000 0.810 102 P CB 1.021 32.767 31.700 0.077 0.000 1.008 103 L N 2.797 123.865 121.223 -0.259 0.000 2.438 103 L HA 0.574 4.913 4.340 -0.001 0.000 0.270 103 L C -1.780 174.868 176.870 -0.370 0.000 0.972 103 L CA -0.561 54.179 54.840 -0.167 0.000 0.831 103 L CB 1.116 43.089 42.059 -0.143 0.000 1.273 103 L HN 0.124 nan 8.230 nan 0.000 0.405 104 F N 5.488 125.433 119.950 -0.008 0.000 2.493 104 F HA 0.645 5.171 4.527 -0.001 0.000 0.329 104 F C -0.476 175.301 175.800 -0.039 0.000 1.126 104 F CA -0.582 57.421 58.000 0.005 0.000 0.937 104 F CB 1.688 40.768 39.000 0.133 0.000 1.146 104 F HN 0.207 nan 8.300 nan 0.000 0.442 105 L N 3.763 124.957 121.223 -0.048 0.000 2.334 105 L HA 0.700 5.039 4.340 -0.001 0.000 0.276 105 L C -0.367 176.374 176.870 -0.215 0.000 1.014 105 L CA -0.920 53.805 54.840 -0.192 0.000 0.815 105 L CB 2.378 44.237 42.059 -0.332 0.000 1.268 105 L HN 0.603 nan 8.230 nan 0.000 0.428 106 R N 1.655 121.991 120.500 -0.274 0.000 2.538 106 R HA 0.374 4.713 4.340 -0.001 0.000 0.292 106 R C -1.584 174.667 176.300 -0.082 0.000 1.008 106 R CA -0.495 55.463 56.100 -0.237 0.000 0.896 106 R CB 1.968 31.898 30.300 -0.617 0.000 1.187 106 R HN 0.739 nan 8.270 nan 0.000 0.440 107 c N 4.803 123.473 118.600 0.117 0.000 2.256 107 c HA 0.352 4.922 4.570 -0.001 0.000 0.333 107 c C -0.355 173.741 174.090 0.010 0.000 1.183 107 c CA -0.236 56.109 56.329 0.027 0.000 1.692 107 c CB -1.041 41.387 42.510 -0.136 0.000 2.274 107 c HN 0.793 nan 8.230 nan 0.000 0.509 108 H N 3.031 122.020 119.070 -0.134 0.000 2.488 108 H HA 0.563 5.119 4.556 -0.001 0.000 0.322 108 H C 0.445 175.841 175.328 0.113 0.000 1.078 108 H CA 0.657 56.650 56.048 -0.091 0.000 1.260 108 H CB 1.204 30.824 29.762 -0.236 0.000 1.425 108 H HN 0.808 nan 8.280 nan 0.000 0.471 109 G N 4.050 112.683 108.800 -0.279 0.000 2.425 109 G HA2 0.104 4.063 3.960 -0.001 0.000 0.302 109 G HA3 0.104 4.063 3.960 -0.001 0.000 0.302 109 G C -0.653 174.084 174.900 -0.272 0.000 1.159 109 G CA -0.863 44.165 45.100 -0.121 0.000 0.865 109 G HN 0.673 nan 8.290 nan 0.000 0.515 110 W N 1.942 123.002 121.300 -0.399 0.000 2.187 110 W HA 0.093 4.753 4.660 -0.001 0.000 0.348 110 W C 0.878 176.847 176.519 -0.916 0.000 1.282 110 W CA 0.047 56.857 57.345 -0.892 0.000 1.271 110 W CB 0.168 29.085 29.460 -0.904 0.000 1.170 110 W HN 0.770 nan 8.180 nan 0.000 0.583 111 R N 2.965 122.448 120.500 -1.695 0.000 3.913 111 R HA -0.363 3.976 4.340 -0.001 0.000 0.308 111 R C 0.820 176.650 176.300 -0.783 0.000 1.225 111 R CA 1.250 56.589 56.100 -1.268 0.000 0.869 111 R CB -1.646 27.795 30.300 -1.432 0.000 1.266 111 R HN 0.684 nan 8.270 nan 0.000 0.534 112 N N -1.559 116.791 118.700 -0.584 0.000 2.782 112 N HA -0.187 4.553 4.740 -0.001 0.000 0.251 112 N C -0.031 175.383 175.510 -0.161 0.000 1.101 112 N CA 1.421 54.294 53.050 -0.295 0.000 0.764 112 N CB -0.698 37.710 38.487 -0.131 0.000 1.122 112 N HN 0.350 nan 8.380 nan 0.000 0.561 113 W N 0.863 122.027 121.300 -0.227 0.000 1.645 113 W HA 0.207 4.867 4.660 -0.001 0.000 0.351 113 W C 1.083 177.429 176.519 -0.287 0.000 1.568 113 W CA 0.338 57.526 57.345 -0.261 0.000 1.739 113 W CB -0.266 28.956 29.460 -0.396 0.000 1.441 113 W HN 0.030 nan 8.180 nan 0.000 0.759 114 D N -0.188 120.161 120.400 -0.085 0.000 2.185 114 D HA 0.390 5.029 4.640 -0.001 0.000 0.247 114 D C -0.830 175.209 176.300 -0.435 0.000 1.027 114 D CA -0.310 53.519 54.000 -0.286 0.000 0.861 114 D CB 2.304 42.916 40.800 -0.313 0.000 1.202 114 D HN -0.196 nan 8.370 nan 0.000 0.453 115 V N 2.426 122.025 119.914 -0.525 0.000 2.680 115 V HA 0.454 4.573 4.120 -0.001 0.000 0.309 115 V C -0.866 174.823 176.094 -0.675 0.000 1.052 115 V CA -0.730 61.313 62.300 -0.429 0.000 0.908 115 V CB 1.373 33.077 31.823 -0.198 0.000 1.001 115 V HN 0.452 nan 8.190 nan 0.000 0.431 116 Y N 0.603 120.803 120.300 -0.168 0.000 2.633 116 Y HA 0.514 5.064 4.550 -0.001 0.000 0.339 116 Y C 0.591 176.372 175.900 -0.198 0.000 1.045 116 Y CA -1.416 56.484 58.100 -0.333 0.000 1.098 116 Y CB 1.390 39.526 38.460 -0.538 0.000 1.296 116 Y HN 0.532 nan 8.280 nan 0.000 0.494 117 K N 0.544 120.916 120.400 -0.047 0.000 3.451 117 K HA -0.147 4.172 4.320 -0.001 0.000 0.273 117 K C -1.258 175.462 176.600 0.200 0.000 0.944 117 K CA 0.047 56.460 56.287 0.209 0.000 0.734 117 K CB -1.136 31.532 32.500 0.281 0.000 1.437 117 K HN 0.314 nan 8.250 nan 0.000 0.454 118 V N 2.149 122.116 119.914 0.087 0.000 2.546 118 V HA 0.410 4.530 4.120 -0.001 0.000 0.284 118 V C 0.547 176.745 176.094 0.173 0.000 1.050 118 V CA -0.175 62.167 62.300 0.070 0.000 0.981 118 V CB 1.264 33.060 31.823 -0.045 0.000 0.990 118 V HN 0.227 nan 8.190 nan 0.000 0.474 119 I N 4.993 125.635 120.570 0.121 0.000 2.534 119 I HA 0.391 4.561 4.170 -0.001 0.000 0.288 119 I C -1.297 174.844 176.117 0.040 0.000 1.077 119 I CA -0.601 60.790 61.300 0.152 0.000 1.051 119 I CB 1.907 40.022 38.000 0.191 0.000 1.234 119 I HN 0.448 nan 8.210 nan 0.000 0.425 120 Y N 4.937 125.319 120.300 0.136 0.000 2.310 120 Y HA 0.475 5.024 4.550 -0.001 0.000 0.326 120 Y C -0.621 175.256 175.900 -0.039 0.000 1.151 120 Y CA -0.119 58.068 58.100 0.145 0.000 1.195 120 Y CB 1.114 39.677 38.460 0.172 0.000 1.210 120 Y HN 0.318 nan 8.280 nan 0.000 0.483 121 Y N 1.703 121.927 120.300 -0.127 0.000 2.446 121 Y HA 0.441 4.990 4.550 -0.001 0.000 0.345 121 Y C -0.253 175.413 175.900 -0.389 0.000 0.984 121 Y CA -1.568 56.299 58.100 -0.388 0.000 1.058 121 Y CB 1.960 39.817 38.460 -1.004 0.000 1.220 121 Y HN 0.353 nan 8.280 nan 0.000 0.455 122 K N 2.858 123.113 120.400 -0.242 0.000 2.535 122 K HA 0.260 4.579 4.320 -0.001 0.000 0.253 122 K C -1.159 175.295 176.600 -0.242 0.000 0.953 122 K CA -0.355 55.644 56.287 -0.480 0.000 0.863 122 K CB 0.667 32.760 32.500 -0.680 0.000 1.111 122 K HN 0.781 nan 8.250 nan 0.000 0.431 123 D N 3.490 123.795 120.400 -0.158 0.000 2.746 123 D HA -0.174 4.466 4.640 -0.001 0.000 0.236 123 D C 0.662 176.977 176.300 0.026 0.000 1.129 123 D CA 1.751 55.726 54.000 -0.041 0.000 0.691 123 D CB -1.060 39.703 40.800 -0.061 0.000 1.077 123 D HN 1.120 nan 8.370 nan 0.000 0.432 124 G N -0.814 108.039 108.800 0.089 0.000 2.212 124 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.266 124 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.266 124 G C 0.136 175.148 174.900 0.188 0.000 0.978 124 G CA 0.676 45.883 45.100 0.177 0.000 0.632 124 G HN 0.432 nan 8.290 nan 0.000 0.537 125 E N 0.641 120.886 120.200 0.074 0.000 2.266 125 E HA 0.615 4.965 4.350 -0.001 0.000 0.277 125 E C 0.703 177.227 176.600 -0.127 0.000 1.018 125 E CA 0.156 56.559 56.400 0.005 0.000 0.840 125 E CB 1.558 31.233 29.700 -0.042 0.000 1.082 125 E HN 0.655 nan 8.360 nan 0.000 0.395 126 A N 2.343 125.018 122.820 -0.242 0.000 2.425 126 A HA 0.191 4.511 4.320 -0.001 0.000 0.242 126 A C 0.435 177.852 177.584 -0.278 0.000 1.077 126 A CA -0.007 51.714 52.037 -0.526 0.000 0.781 126 A CB 0.341 19.116 19.000 -0.373 0.000 1.020 126 A HN 0.540 nan 8.150 nan 0.000 0.494 127 L N -0.214 120.871 121.223 -0.230 0.000 2.658 127 L HA 0.413 4.752 4.340 -0.001 0.000 0.201 127 L C -0.006 176.881 176.870 0.030 0.000 1.050 127 L CA 1.192 55.998 54.840 -0.057 0.000 0.893 127 L CB 0.155 42.221 42.059 0.013 0.000 1.503 127 L HN 0.622 nan 8.230 nan 0.000 0.485 128 K N -0.811 119.665 120.400 0.125 0.000 2.508 128 K HA 0.423 4.743 4.320 -0.001 0.000 0.260 128 K C -1.969 174.791 176.600 0.267 0.000 0.949 128 K CA -0.457 55.946 56.287 0.193 0.000 0.834 128 K CB 2.533 35.271 32.500 0.396 0.000 1.365 128 K HN -0.078 nan 8.250 nan 0.000 0.437 129 Y N 0.357 120.627 120.300 -0.049 0.000 2.504 129 Y HA 0.627 5.176 4.550 -0.001 0.000 0.344 129 Y C -2.108 173.731 175.900 -0.102 0.000 1.023 129 Y CA -0.706 57.410 58.100 0.026 0.000 1.020 129 Y CB 1.417 39.854 38.460 -0.039 0.000 1.282 129 Y HN 0.664 nan 8.280 nan 0.000 0.454 130 W N 4.835 125.636 121.300 -0.831 0.000 3.118 130 W HA 0.364 5.023 4.660 -0.001 0.000 0.328 130 W C -0.513 175.621 176.519 -0.641 0.000 1.239 130 W CA -0.804 56.142 57.345 -0.665 0.000 1.176 130 W CB 0.628 29.976 29.460 -0.188 0.000 1.433 130 W HN 0.605 nan 8.180 nan 0.000 0.562 131 Y N 0.893 121.118 120.300 -0.125 0.000 2.159 131 Y HA 0.141 4.690 4.550 -0.001 0.000 0.285 131 Y C 0.960 176.991 175.900 0.219 0.000 1.106 131 Y CA 1.697 59.833 58.100 0.060 0.000 1.095 131 Y CB 0.068 38.600 38.460 0.120 0.000 1.015 131 Y HN 0.167 nan 8.280 nan 0.000 0.491 132 E N 2.511 122.839 120.200 0.214 0.000 2.289 132 E HA 0.042 4.391 4.350 -0.001 0.000 0.278 132 E C -0.320 176.276 176.600 -0.006 0.000 1.032 132 E CA -0.390 56.061 56.400 0.085 0.000 0.854 132 E CB 0.407 30.228 29.700 0.202 0.000 1.046 132 E HN 0.446 nan 8.360 nan 0.000 0.409 133 N N 2.882 121.496 118.700 -0.143 0.000 2.415 133 N HA -0.064 4.676 4.740 -0.001 0.000 0.248 133 N C -0.302 175.115 175.510 -0.154 0.000 1.271 133 N CA 0.368 53.344 53.050 -0.123 0.000 0.913 133 N CB 1.078 39.478 38.487 -0.145 0.000 1.129 133 N HN 0.504 nan 8.380 nan 0.000 0.444 134 H N 0.093 118.912 119.070 -0.419 0.000 3.787 134 H HA 0.513 5.068 4.556 -0.001 0.000 0.292 134 H C -0.955 174.221 175.328 -0.253 0.000 1.590 134 H CA -0.511 55.199 56.048 -0.565 0.000 1.496 134 H CB 0.991 29.881 29.762 -1.453 0.000 0.861 134 H HN 0.654 nan 8.280 nan 0.000 0.793 135 N N 0.955 119.134 118.700 -0.868 0.000 2.572 135 N HA 0.152 4.891 4.740 -0.001 0.000 0.287 135 N C -1.161 174.106 175.510 -0.403 0.000 1.136 135 N CA -0.398 52.359 53.050 -0.488 0.000 0.900 135 N CB 2.223 40.457 38.487 -0.421 0.000 1.484 135 N HN 0.578 nan 8.380 nan 0.000 0.526 136 I N 1.385 121.701 120.570 -0.423 0.000 2.618 136 I HA 0.127 4.296 4.170 -0.001 0.000 0.284 136 I C -0.074 175.913 176.117 -0.215 0.000 1.146 136 I CA 0.686 61.815 61.300 -0.286 0.000 1.425 136 I CB 0.515 38.169 38.000 -0.577 0.000 1.383 136 I HN 0.358 nan 8.210 nan 0.000 0.562 137 S N 7.591 123.216 115.700 -0.125 0.000 2.538 137 S HA 0.670 5.140 4.470 -0.001 0.000 0.288 137 S C -0.871 173.549 174.600 -0.300 0.000 1.108 137 S CA -0.750 57.289 58.200 -0.269 0.000 0.971 137 S CB 1.191 64.312 63.200 -0.132 0.000 1.041 137 S HN 0.590 nan 8.310 nan 0.000 0.483 138 I N 4.264 124.534 120.570 -0.499 0.000 2.447 138 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 138 I C 1.388 177.294 176.117 -0.352 0.000 1.023 138 I CA -0.685 60.420 61.300 -0.325 0.000 1.083 138 I CB 2.315 40.174 38.000 -0.235 0.000 1.245 138 I HN 0.880 nan 8.210 nan 0.000 0.434 139 T N 2.070 116.505 114.554 -0.198 0.000 2.623 139 T HA -0.056 4.293 4.350 -0.001 0.000 0.254 139 T C 0.844 175.492 174.700 -0.086 0.000 1.075 139 T CA 0.781 62.806 62.100 -0.125 0.000 1.177 139 T CB -0.190 68.645 68.868 -0.055 0.000 0.869 139 T HN 0.442 nan 8.240 nan 0.000 0.403 140 N N 1.930 120.595 118.700 -0.057 0.000 2.437 140 N HA 0.522 5.262 4.740 -0.001 0.000 0.259 140 N C -1.123 174.365 175.510 -0.037 0.000 0.983 140 N CA -0.402 52.627 53.050 -0.034 0.000 0.937 140 N CB 1.187 39.664 38.487 -0.017 0.000 1.122 140 N HN 0.675 nan 8.380 nan 0.000 0.499 141 A N 3.030 125.831 122.820 -0.032 0.000 2.289 141 A HA 0.489 4.809 4.320 -0.001 0.000 0.298 141 A C 0.443 178.024 177.584 -0.004 0.000 1.208 141 A CA -0.421 51.602 52.037 -0.024 0.000 0.845 141 A CB 0.033 19.017 19.000 -0.026 0.000 1.125 141 A HN 0.676 nan 8.150 nan 0.000 0.517 142 T N 1.098 115.653 114.554 0.002 0.000 2.732 142 T HA 0.205 4.555 4.350 -0.001 0.000 0.287 142 T C 1.352 176.064 174.700 0.019 0.000 0.993 142 T CA 0.082 62.189 62.100 0.010 0.000 0.966 142 T CB 1.316 70.191 68.868 0.012 0.000 1.047 142 T HN 0.720 nan 8.240 nan 0.000 0.527 143 V N 0.290 120.216 119.914 0.021 0.000 3.506 143 V HA 0.038 4.157 4.120 -0.001 0.000 0.263 143 V C 1.684 177.798 176.094 0.033 0.000 1.203 143 V CA 0.949 63.265 62.300 0.027 0.000 1.133 143 V CB -0.514 31.323 31.823 0.023 0.000 0.802 143 V HN 0.655 nan 8.190 nan 0.000 0.459 144 E N -0.058 120.159 120.200 0.029 0.000 2.482 144 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 144 E C 1.345 177.972 176.600 0.044 0.000 1.047 144 E CA 0.488 56.906 56.400 0.029 0.000 0.869 144 E CB -0.066 29.645 29.700 0.019 0.000 0.836 144 E HN 0.669 nan 8.360 nan 0.000 0.520 145 D N 0.679 121.117 120.400 0.063 0.000 2.347 145 D HA 0.003 4.643 4.640 -0.001 0.000 0.215 145 D C 0.276 176.682 176.300 0.177 0.000 0.976 145 D CA 0.240 54.309 54.000 0.115 0.000 0.884 145 D CB 0.306 41.161 40.800 0.093 0.000 0.915 145 D HN -0.070 nan 8.370 nan 0.000 0.526 146 S N -0.150 115.622 115.700 0.120 0.000 2.579 146 S HA 0.471 4.940 4.470 -0.001 0.000 0.275 146 S C 0.756 175.438 174.600 0.137 0.000 1.345 146 S CA 0.073 58.356 58.200 0.138 0.000 1.031 146 S CB 1.622 64.874 63.200 0.085 0.000 0.892 146 S HN 0.425 nan 8.310 nan 0.000 0.529 147 G N 0.458 109.363 108.800 0.175 0.000 2.344 147 G HA2 0.393 4.352 3.960 -0.001 0.000 0.282 147 G HA3 0.393 4.352 3.960 -0.001 0.000 0.282 147 G C -0.937 174.047 174.900 0.141 0.000 1.281 147 G CA -0.142 45.002 45.100 0.075 0.000 0.877 147 G HN 0.895 nan 8.290 nan 0.000 0.494 148 T N -0.955 113.622 114.554 0.038 0.000 2.815 148 T HA 0.729 5.079 4.350 -0.001 0.000 0.289 148 T C -1.171 173.585 174.700 0.093 0.000 1.000 148 T CA -0.468 61.721 62.100 0.147 0.000 0.958 148 T CB 0.770 69.713 68.868 0.126 0.000 0.944 148 T HN 0.532 nan 8.240 nan 0.000 0.442 149 Y N 3.104 123.477 120.300 0.121 0.000 2.568 149 Y HA 0.756 5.305 4.550 -0.001 0.000 0.327 149 Y C -0.148 175.888 175.900 0.227 0.000 1.163 149 Y CA -0.819 57.355 58.100 0.124 0.000 1.219 149 Y CB 1.380 39.905 38.460 0.108 0.000 1.308 149 Y HN 0.879 nan 8.280 nan 0.000 0.503 150 Y N -1.538 118.959 120.300 0.328 0.000 2.687 150 Y HA 0.567 5.116 4.550 -0.001 0.000 0.338 150 Y C -1.535 174.513 175.900 0.247 0.000 1.189 150 Y CA -2.296 55.926 58.100 0.203 0.000 1.097 150 Y CB 0.177 38.688 38.460 0.084 0.000 1.342 150 Y HN 0.843 nan 8.280 nan 0.000 0.461 151 c N 0.614 119.443 118.600 0.381 0.000 2.779 151 c HA 1.027 5.596 4.570 -0.001 0.000 0.314 151 c C -0.161 174.076 174.090 0.245 0.000 1.231 151 c CA -0.127 56.320 56.329 0.196 0.000 1.652 151 c CB 1.299 43.704 42.510 -0.174 0.000 2.198 151 c HN 1.342 nan 8.230 nan 0.000 0.483 152 T N -0.667 114.018 114.554 0.218 0.000 2.907 152 T HA 0.924 5.273 4.350 -0.001 0.000 0.292 152 T C -0.198 174.585 174.700 0.139 0.000 1.043 152 T CA 0.182 62.402 62.100 0.199 0.000 1.003 152 T CB 1.585 70.606 68.868 0.255 0.000 1.084 152 T HN 2.248 nan 8.240 nan 0.000 0.483 153 G N 0.637 109.519 108.800 0.137 0.000 2.576 153 G HA2 0.537 4.496 3.960 -0.001 0.000 0.290 153 G HA3 0.537 4.496 3.960 -0.001 0.000 0.290 153 G C -1.962 173.028 174.900 0.149 0.000 1.442 153 G CA -1.048 44.120 45.100 0.114 0.000 0.792 153 G HN 0.829 nan 8.290 nan 0.000 0.491 154 K N 0.712 121.191 120.400 0.131 0.000 2.339 154 K HA 0.633 4.952 4.320 -0.001 0.000 0.264 154 K C -0.936 175.772 176.600 0.179 0.000 0.986 154 K CA -0.516 55.862 56.287 0.151 0.000 0.866 154 K CB 1.627 34.198 32.500 0.120 0.000 1.103 154 K HN 0.251 nan 8.250 nan 0.000 0.441 155 V N 5.897 125.979 119.914 0.279 0.000 2.435 155 V HA 0.297 4.416 4.120 -0.001 0.000 0.290 155 V C 0.179 176.383 176.094 0.185 0.000 1.030 155 V CA -0.436 61.922 62.300 0.096 0.000 0.881 155 V CB 0.361 32.213 31.823 0.048 0.000 0.983 155 V HN 1.161 nan 8.190 nan 0.000 0.445 156 W N 1.663 123.011 121.300 0.080 0.000 1.958 156 W HA -0.330 4.330 4.660 -0.001 0.000 0.295 156 W C 1.419 177.965 176.519 0.044 0.000 1.869 156 W CA 1.332 58.678 57.345 0.002 0.000 2.138 156 W CB -0.841 28.592 29.460 -0.045 0.000 0.945 156 W HN 0.492 nan 8.180 nan 0.000 0.448 157 Q N -0.794 119.210 119.800 0.340 0.000 2.028 157 Q HA 0.421 4.760 4.340 -0.001 0.000 0.207 157 Q C -0.432 175.607 176.000 0.066 0.000 0.776 157 Q CA 0.331 56.229 55.803 0.159 0.000 1.015 157 Q CB 0.781 29.583 28.738 0.105 0.000 1.215 157 Q HN 0.269 nan 8.270 nan 0.000 0.445 158 L N 0.671 121.926 121.223 0.053 0.000 2.323 158 L HA 0.531 4.870 4.340 -0.001 0.000 0.265 158 L C -0.301 176.305 176.870 -0.440 0.000 1.012 158 L CA -0.832 53.864 54.840 -0.241 0.000 0.820 158 L CB 1.858 43.666 42.059 -0.419 0.000 1.334 158 L HN -0.099 nan 8.230 nan 0.000 0.427 159 D N 0.929 121.001 120.400 -0.545 0.000 2.210 159 D HA 0.460 5.100 4.640 -0.001 0.000 0.249 159 D C -1.227 174.635 176.300 -0.731 0.000 1.062 159 D CA 0.201 53.956 54.000 -0.410 0.000 0.891 159 D CB 1.657 42.335 40.800 -0.203 0.000 1.186 159 D HN 0.204 nan 8.370 nan 0.000 0.432 160 Y N -0.211 120.032 120.300 -0.095 0.000 2.534 160 Y HA 0.275 4.825 4.550 -0.001 0.000 0.345 160 Y C 0.155 176.046 175.900 -0.015 0.000 1.031 160 Y CA -1.028 57.008 58.100 -0.107 0.000 1.022 160 Y CB 2.088 40.478 38.460 -0.117 0.000 1.292 160 Y HN 0.231 nan 8.280 nan 0.000 0.459 161 E N 1.375 121.663 120.200 0.147 0.000 2.212 161 E HA 0.614 4.964 4.350 -0.001 0.000 0.268 161 E C -0.971 175.691 176.600 0.103 0.000 0.902 161 E CA -0.745 55.697 56.400 0.070 0.000 0.779 161 E CB 1.359 31.010 29.700 -0.081 0.000 1.172 161 E HN 0.663 nan 8.360 nan 0.000 0.409 162 S N 3.128 118.891 115.700 0.105 0.000 2.693 162 S HA 0.333 4.803 4.470 -0.001 0.000 0.276 162 S C 0.075 174.700 174.600 0.041 0.000 1.192 162 S CA -0.983 57.281 58.200 0.107 0.000 0.994 162 S CB 1.181 64.455 63.200 0.123 0.000 1.012 162 S HN 0.523 nan 8.310 nan 0.000 0.550 163 E N 2.510 122.734 120.200 0.041 0.000 2.373 163 E HA 0.259 4.609 4.350 -0.001 0.000 0.267 163 E C -2.026 174.609 176.600 0.058 0.000 1.032 163 E CA -1.651 54.768 56.400 0.032 0.000 0.889 163 E CB 0.234 29.960 29.700 0.043 0.000 0.984 163 E HN 0.517 nan 8.360 nan 0.000 0.425 164 P HA 0.163 nan 4.420 nan 0.000 0.274 164 P C -0.682 176.704 177.300 0.144 0.000 1.237 164 P CA -0.466 62.729 63.100 0.159 0.000 0.793 164 P CB 0.808 32.580 31.700 0.121 0.000 0.977 165 L N 2.256 123.592 121.223 0.189 0.000 2.476 165 L HA 0.466 4.806 4.340 -0.001 0.000 0.269 165 L C -0.756 176.228 176.870 0.190 0.000 0.965 165 L CA -0.656 54.275 54.840 0.152 0.000 0.845 165 L CB 1.311 43.434 42.059 0.107 0.000 1.259 165 L HN 0.199 nan 8.230 nan 0.000 0.403 166 N N 4.718 123.507 118.700 0.150 0.000 2.467 166 N HA 0.597 5.336 4.740 -0.001 0.000 0.262 166 N C -1.017 174.582 175.510 0.148 0.000 1.234 166 N CA -0.000 53.143 53.050 0.155 0.000 0.952 166 N CB 1.466 40.020 38.487 0.111 0.000 1.158 166 N HN 0.611 nan 8.380 nan 0.000 0.463 167 I N 0.628 121.297 120.570 0.165 0.000 2.649 167 I HA 0.115 4.285 4.170 -0.001 0.000 0.289 167 I C -0.871 175.317 176.117 0.119 0.000 1.222 167 I CA -0.386 60.990 61.300 0.127 0.000 1.046 167 I CB 2.271 40.338 38.000 0.112 0.000 1.272 167 I HN 0.227 nan 8.210 nan 0.000 0.425 168 T N 5.129 119.733 114.554 0.083 0.000 2.841 168 T HA 0.535 4.884 4.350 -0.001 0.000 0.283 168 T C -0.597 174.138 174.700 0.058 0.000 1.000 168 T CA -0.534 61.609 62.100 0.072 0.000 0.977 168 T CB 2.470 71.375 68.868 0.061 0.000 0.979 168 T HN 0.166 nan 8.240 nan 0.000 0.446 169 V N 5.046 124.992 119.914 0.054 0.000 2.349 169 V HA 0.429 4.548 4.120 -0.001 0.000 0.284 169 V C 0.321 176.437 176.094 0.036 0.000 1.014 169 V CA -0.840 61.484 62.300 0.042 0.000 0.826 169 V CB 0.516 32.363 31.823 0.040 0.000 1.009 169 V HN 0.796 nan 8.190 nan 0.000 0.431 170 I N 3.175 123.765 120.570 0.033 0.000 3.110 170 I HA 0.697 4.866 4.170 -0.001 0.000 0.314 170 I C 0.044 176.176 176.117 0.024 0.000 1.020 170 I CA -0.622 60.695 61.300 0.029 0.000 1.169 170 I CB 1.283 39.300 38.000 0.030 0.000 1.437 170 I HN 0.624 nan 8.210 nan 0.000 0.595 171 K N 0.000 120.413 120.400 0.021 0.000 2.780 171 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 171 K CA 0.000 56.298 56.287 0.018 0.000 0.838 171 K CB 0.000 32.510 32.500 0.016 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543