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 3hyn_1_A DATA FIRST_RESID 3 DATA SEQUENCE YQNANYSAFY VSEPFSESNL GANSTHDFVY YNXLRXWKGE DNSFPFNDAH DATA SEQUENCE DKTYNVRDGS DWEKTLKPRL HTRLDNSKNI ILFLSSITAN SRALREEXNY DATA SEQUENCE GIGTKGLPVI VIYPDYDKKS DIVDSNGNFK KQIKDLWDKL PAFRDNXSSV DATA SEQUENCE ATLHIPCTKS VIISALNNED FXVNTXADAE KYYYKP 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.903 175.900 0.005 0.000 1.272 3 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 3 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 4 Q N 1.249 121.054 119.800 0.008 0.000 2.435 4 Q HA -0.226 4.114 4.340 -0.001 0.000 0.312 4 Q C 0.217 176.225 176.000 0.012 0.000 1.333 4 Q CA 1.376 57.186 55.803 0.012 0.000 0.883 4 Q CB -0.968 27.776 28.738 0.010 0.000 1.170 4 Q HN 0.763 nan 8.270 nan 0.000 0.443 5 N N -0.549 118.156 118.700 0.009 0.000 2.205 5 N HA 0.269 5.009 4.740 -0.001 0.000 0.201 5 N C -0.109 175.404 175.510 0.007 0.000 1.128 5 N CA 0.666 53.721 53.050 0.008 0.000 0.867 5 N CB 0.629 39.117 38.487 0.003 0.000 0.996 5 N HN 0.476 nan 8.380 nan 0.000 0.503 6 A N 0.038 122.862 122.820 0.006 0.000 2.332 6 A HA 0.438 4.758 4.320 -0.001 0.000 0.258 6 A C -0.368 177.234 177.584 0.030 0.000 1.087 6 A CA -0.363 51.666 52.037 -0.014 0.000 0.802 6 A CB 0.131 19.117 19.000 -0.022 0.000 1.042 6 A HN 0.504 nan 8.150 nan 0.000 0.489 7 N N -0.276 118.431 118.700 0.012 0.000 2.419 7 N HA 0.402 5.142 4.740 -0.001 0.000 0.277 7 N C -1.407 174.208 175.510 0.175 0.000 1.006 7 N CA -0.157 52.976 53.050 0.138 0.000 0.923 7 N CB 1.203 39.840 38.487 0.250 0.000 1.140 7 N HN 0.618 nan 8.380 nan 0.000 0.488 8 Y N 1.888 122.261 120.300 0.122 0.000 2.404 8 Y HA 0.308 4.858 4.550 -0.001 0.000 0.344 8 Y C -0.412 175.651 175.900 0.272 0.000 0.970 8 Y CA -0.641 57.527 58.100 0.113 0.000 1.180 8 Y CB 0.511 39.007 38.460 0.060 0.000 1.138 8 Y HN 0.442 nan 8.280 nan 0.000 0.510 9 S N 4.933 120.747 115.700 0.191 0.000 2.499 9 S HA 0.729 5.199 4.470 -0.001 0.000 0.275 9 S C -0.398 174.425 174.600 0.372 0.000 1.257 9 S CA -0.434 58.021 58.200 0.426 0.000 1.050 9 S CB 0.581 64.175 63.200 0.656 0.000 0.937 9 S HN 0.782 nan 8.310 nan 0.000 0.490 10 A N 3.301 126.387 122.820 0.443 0.000 2.356 10 A HA 0.917 5.237 4.320 -0.001 0.000 0.310 10 A C -0.683 177.126 177.584 0.374 0.000 1.075 10 A CA -0.801 51.420 52.037 0.306 0.000 0.746 10 A CB 0.522 19.715 19.000 0.323 0.000 1.221 10 A HN 0.866 nan 8.150 nan 0.000 0.443 11 F N -0.448 119.633 119.950 0.218 0.000 2.807 11 F HA 0.604 5.130 4.527 -0.001 0.000 0.316 11 F C -1.383 174.522 175.800 0.176 0.000 1.162 11 F CA -1.358 56.767 58.000 0.207 0.000 0.910 11 F CB 0.814 39.927 39.000 0.189 0.000 1.314 11 F HN 0.573 nan 8.300 nan 0.000 0.454 12 Y N 2.693 123.150 120.300 0.262 0.000 2.308 12 Y HA 0.684 5.234 4.550 -0.001 0.000 0.329 12 Y C -0.733 175.277 175.900 0.182 0.000 1.111 12 Y CA -0.863 57.326 58.100 0.149 0.000 1.179 12 Y CB 1.332 39.877 38.460 0.141 0.000 1.201 12 Y HN 0.738 nan 8.280 nan 0.000 0.483 13 V N 2.332 121.792 119.914 -0.757 0.000 2.925 13 V HA 0.533 4.653 4.120 -0.001 0.000 0.311 13 V C -0.234 175.222 176.094 -1.063 0.000 1.104 13 V CA -1.162 60.652 62.300 -0.810 0.000 0.954 13 V CB 1.307 32.733 31.823 -0.663 0.000 1.022 13 V HN 0.796 nan 8.190 nan 0.000 0.427 14 S N 1.715 117.058 115.700 -0.595 0.000 2.549 14 S HA 0.298 4.768 4.470 -0.001 0.000 0.283 14 S C -0.106 174.465 174.600 -0.048 0.000 1.320 14 S CA -0.013 58.079 58.200 -0.180 0.000 1.058 14 S CB -0.089 63.150 63.200 0.065 0.000 0.882 14 S HN 0.888 nan 8.310 nan 0.000 0.498 15 E N 3.201 123.400 120.200 -0.002 0.000 2.235 15 E HA 0.502 4.851 4.350 -0.001 0.000 0.265 15 E C -2.104 174.531 176.600 0.059 0.000 0.940 15 E CA -1.977 54.454 56.400 0.052 0.000 0.819 15 E CB 0.635 30.357 29.700 0.036 0.000 1.206 15 E HN 0.552 nan 8.360 nan 0.000 0.409 16 P HA 0.166 nan 4.420 nan 0.000 0.274 16 P C -1.327 176.045 177.300 0.120 0.000 1.231 16 P CA -0.118 63.028 63.100 0.076 0.000 0.790 16 P CB 0.501 32.225 31.700 0.039 0.000 0.951 17 F N 0.862 120.792 119.950 -0.033 0.000 2.539 17 F HA 0.447 4.974 4.527 -0.000 0.000 0.318 17 F C -0.531 175.241 175.800 -0.046 0.000 1.135 17 F CA -0.415 57.556 58.000 -0.049 0.000 0.915 17 F CB 2.008 40.984 39.000 -0.040 0.000 1.176 17 F HN 0.334 nan 8.300 nan 0.000 0.440 18 S N 4.449 119.776 115.700 -0.621 0.000 2.503 18 S HA 0.358 4.828 4.470 -0.001 0.000 0.301 18 S C 0.635 174.784 174.600 -0.752 0.000 1.087 18 S CA -0.496 57.427 58.200 -0.461 0.000 1.042 18 S CB 1.458 64.489 63.200 -0.282 0.000 1.043 18 S HN 0.904 nan 8.310 nan 0.000 0.489 19 E N 2.294 122.276 120.200 -0.364 0.000 2.001 19 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 19 E C 1.696 178.149 176.600 -0.246 0.000 1.002 19 E CA 1.599 57.819 56.400 -0.302 0.000 0.819 19 E CB -0.287 29.423 29.700 0.017 0.000 0.769 19 E HN 0.780 nan 8.360 nan 0.000 0.454 20 S N 1.622 117.243 115.700 -0.132 0.000 2.512 20 S HA -0.150 4.320 4.470 -0.001 0.000 0.253 20 S C 0.824 175.352 174.600 -0.119 0.000 0.984 20 S CA 0.392 58.539 58.200 -0.088 0.000 0.962 20 S CB -0.641 62.527 63.200 -0.053 0.000 0.747 20 S HN 0.304 nan 8.310 nan 0.000 0.525 21 N N 1.550 120.135 118.700 -0.192 0.000 2.467 21 N HA 0.080 4.820 4.740 -0.001 0.000 0.262 21 N C -0.375 175.038 175.510 -0.161 0.000 1.234 21 N CA -0.462 52.479 53.050 -0.181 0.000 0.952 21 N CB 0.436 38.783 38.487 -0.233 0.000 1.158 21 N HN 0.125 nan 8.380 nan 0.000 0.463 22 L N 1.512 122.666 121.223 -0.115 0.000 2.416 22 L HA 0.326 4.665 4.340 -0.001 0.000 0.272 22 L C 1.476 178.292 176.870 -0.089 0.000 1.161 22 L CA 1.556 56.345 54.840 -0.085 0.000 0.845 22 L CB 0.084 42.106 42.059 -0.061 0.000 1.119 22 L HN 0.938 nan 8.230 nan 0.000 0.464 23 G N 2.767 111.527 108.800 -0.067 0.000 2.199 23 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.254 23 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.254 23 G C 1.010 175.887 174.900 -0.038 0.000 0.982 23 G CA 0.570 45.643 45.100 -0.045 0.000 0.632 23 G HN 1.245 nan 8.290 nan 0.000 0.529 24 A N 0.829 123.581 122.820 -0.113 0.000 1.892 24 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 24 A C 2.028 179.654 177.584 0.070 0.000 1.188 24 A CA 2.311 54.261 52.037 -0.144 0.000 0.631 24 A CB -0.480 18.255 19.000 -0.441 0.000 0.822 24 A HN 0.496 nan 8.150 nan 0.000 0.447 25 N N 0.062 118.810 118.700 0.080 0.000 2.550 25 N HA -0.004 4.736 4.740 -0.001 0.000 0.186 25 N C 0.973 176.497 175.510 0.024 0.000 1.110 25 N CA 1.040 54.178 53.050 0.146 0.000 0.912 25 N CB -0.051 38.467 38.487 0.052 0.000 0.968 25 N HN 0.415 nan 8.380 nan 0.000 0.448 26 S N -1.007 114.706 115.700 0.022 0.000 2.539 26 S HA 0.131 4.600 4.470 -0.001 0.000 0.221 26 S C 0.422 175.054 174.600 0.054 0.000 0.987 26 S CA -0.158 58.039 58.200 -0.004 0.000 0.929 26 S CB 0.721 63.920 63.200 -0.000 0.000 0.832 26 S HN 0.102 nan 8.310 nan 0.000 0.492 27 T N 2.610 117.223 114.554 0.098 0.000 2.767 27 T HA 0.292 4.642 4.350 -0.001 0.000 0.284 27 T C -0.325 174.440 174.700 0.107 0.000 0.973 27 T CA -0.368 61.824 62.100 0.154 0.000 0.996 27 T CB 0.553 69.560 68.868 0.231 0.000 0.927 27 T HN 0.312 nan 8.240 nan 0.000 0.456 28 H N 2.274 121.314 119.070 -0.051 0.000 2.764 28 H HA 0.069 4.625 4.556 -0.000 0.000 0.341 28 H C 0.066 175.409 175.328 0.024 0.000 1.072 28 H CA -0.356 55.661 56.048 -0.051 0.000 1.444 28 H CB 1.001 30.788 29.762 0.042 0.000 1.458 28 H HN 0.593 nan 8.280 nan 0.000 0.572 29 D N 2.919 123.394 120.400 0.124 0.000 2.342 29 D HA -0.053 4.586 4.640 -0.001 0.000 0.221 29 D C 1.451 177.423 176.300 -0.547 0.000 1.101 29 D CA 0.008 53.975 54.000 -0.054 0.000 0.837 29 D CB -0.061 40.852 40.800 0.188 0.000 0.938 29 D HN 0.494 nan 8.370 nan 0.000 0.508 30 F N 1.679 121.245 119.950 -0.639 0.000 2.192 30 F HA -0.275 4.252 4.527 -0.000 0.000 0.301 30 F C 2.140 177.476 175.800 -0.773 0.000 1.079 30 F CA 1.161 58.651 58.000 -0.850 0.000 1.303 30 F CB -0.101 38.621 39.000 -0.463 0.000 1.024 30 F HN -0.058 nan 8.300 nan 0.000 0.494 31 V N -1.573 117.963 119.914 -0.631 0.000 2.380 31 V HA -0.352 3.768 4.120 -0.001 0.000 0.251 31 V C 1.981 177.426 176.094 -1.081 0.000 1.063 31 V CA 2.051 63.862 62.300 -0.816 0.000 1.055 31 V CB -1.823 29.401 31.823 -0.999 0.000 0.657 31 V HN 0.391 nan 8.190 nan 0.000 0.455 32 Y N -0.350 119.365 120.300 -0.974 0.000 2.286 32 Y HA 0.027 4.577 4.550 -0.001 0.000 0.293 32 Y C 2.511 177.659 175.900 -1.253 0.000 1.124 32 Y CA 0.947 58.333 58.100 -1.190 0.000 1.178 32 Y CB -1.069 36.459 38.460 -1.553 0.000 1.010 32 Y HN 0.337 nan 8.280 nan 0.000 0.536 33 Y N 1.368 120.846 120.300 -1.370 0.000 2.145 33 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 33 Y C 1.302 176.704 175.900 -0.829 0.000 1.145 33 Y CA 0.924 58.432 58.100 -0.987 0.000 1.148 33 Y CB -0.678 36.997 38.460 -1.307 0.000 0.981 33 Y HN 0.101 nan 8.280 nan 0.000 0.507 40 K N 1.273 121.675 120.400 0.003 0.000 2.057 40 K HA 0.047 4.367 4.320 -0.001 0.000 0.206 40 K C 2.014 178.700 176.600 0.142 0.000 1.050 40 K CA 2.397 58.816 56.287 0.220 0.000 0.935 40 K CB -0.926 31.819 32.500 0.409 0.000 0.715 40 K HN 0.063 nan 8.250 nan 0.000 0.439 41 G N 0.429 109.276 108.800 0.078 0.000 2.432 41 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.219 41 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.219 41 G C 1.462 176.392 174.900 0.050 0.000 1.135 41 G CA 0.654 45.786 45.100 0.054 0.000 0.767 41 G HN 0.394 nan 8.290 nan 0.000 0.550 42 E N 0.194 120.424 120.200 0.049 0.000 2.230 42 E HA -0.034 4.315 4.350 -0.001 0.000 0.192 42 E C -0.435 176.205 176.600 0.066 0.000 0.987 42 E CA 0.338 56.769 56.400 0.051 0.000 0.841 42 E CB 0.259 29.992 29.700 0.055 0.000 0.783 42 E HN 0.290 nan 8.360 nan 0.000 0.481 43 D N -0.132 120.324 120.400 0.093 0.000 2.478 43 D HA 0.070 4.710 4.640 -0.001 0.000 0.240 43 D C -0.023 176.367 176.300 0.151 0.000 1.364 43 D CA -0.339 53.725 54.000 0.108 0.000 0.987 43 D CB 0.210 41.075 40.800 0.108 0.000 1.328 43 D HN -0.088 nan 8.370 nan 0.000 0.584 44 N N 1.673 120.443 118.700 0.116 0.000 2.520 44 N HA -0.102 4.638 4.740 -0.001 0.000 0.185 44 N C 0.650 176.236 175.510 0.127 0.000 1.068 44 N CA 0.389 53.512 53.050 0.121 0.000 0.911 44 N CB 0.465 39.001 38.487 0.081 0.000 0.961 44 N HN 0.171 nan 8.380 nan 0.000 0.446 45 S N 0.074 115.844 115.700 0.117 0.000 2.489 45 S HA -0.014 4.456 4.470 -0.001 0.000 0.228 45 S C 0.354 175.018 174.600 0.107 0.000 0.995 45 S CA -0.097 58.155 58.200 0.087 0.000 0.934 45 S CB -0.192 63.040 63.200 0.054 0.000 0.771 45 S HN 0.311 nan 8.310 nan 0.000 0.522 46 F N 4.858 124.839 119.950 0.052 0.000 2.602 46 F HA 0.132 4.659 4.527 -0.000 0.000 0.385 46 F C -2.064 173.811 175.800 0.126 0.000 1.063 46 F CA -2.184 55.858 58.000 0.070 0.000 1.233 46 F CB 0.654 39.720 39.000 0.109 0.000 1.067 46 F HN -0.006 nan 8.300 nan 0.000 0.564 47 P HA 0.072 nan 4.420 nan 0.000 0.220 47 P C -1.172 176.164 177.300 0.060 0.000 1.806 47 P CA 0.282 63.295 63.100 -0.145 0.000 0.976 47 P CB -0.557 31.020 31.700 -0.206 0.000 1.952 48 F N 1.990 121.994 119.950 0.090 0.000 2.562 48 F HA 0.458 4.985 4.527 -0.001 0.000 0.319 48 F C -1.238 174.670 175.800 0.180 0.000 1.154 48 F CA -1.129 56.995 58.000 0.207 0.000 0.931 48 F CB 1.693 40.967 39.000 0.457 0.000 1.198 48 F HN -0.171 nan 8.300 nan 0.000 0.444 49 N N 4.398 122.879 118.700 -0.366 0.000 2.569 49 N HA 0.152 4.891 4.740 -0.001 0.000 0.254 49 N C -1.749 173.412 175.510 -0.582 0.000 1.004 49 N CA -0.693 52.138 53.050 -0.365 0.000 0.904 49 N CB 0.924 39.333 38.487 -0.130 0.000 1.165 49 N HN 0.444 nan 8.380 nan 0.000 0.513 50 D N 1.727 121.697 120.400 -0.716 0.000 2.358 50 D HA 0.128 4.768 4.640 -0.001 0.000 0.258 50 D C 0.944 177.132 176.300 -0.186 0.000 1.223 50 D CA -0.145 53.528 54.000 -0.545 0.000 0.886 50 D CB 1.041 41.736 40.800 -0.174 0.000 1.120 50 D HN 0.587 nan 8.370 nan 0.000 0.482 51 A N 4.826 127.531 122.820 -0.191 0.000 2.024 51 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 51 A C 1.332 178.778 177.584 -0.229 0.000 1.164 51 A CA 1.123 53.037 52.037 -0.204 0.000 0.643 51 A CB -0.325 18.541 19.000 -0.223 0.000 0.806 51 A HN 0.714 nan 8.150 nan 0.000 0.451 52 H N -1.293 117.819 119.070 0.070 0.000 2.507 52 H HA 0.086 4.642 4.556 -0.000 0.000 0.294 52 H C 0.869 176.311 175.328 0.190 0.000 1.064 52 H CA 0.479 56.602 56.048 0.126 0.000 1.138 52 H CB 0.008 29.905 29.762 0.224 0.000 1.515 52 H HN 0.611 nan 8.280 nan 0.000 0.547 53 D N 1.459 121.979 120.400 0.201 0.000 2.149 53 D HA -0.195 4.445 4.640 -0.001 0.000 0.198 53 D C 2.393 178.792 176.300 0.165 0.000 0.990 53 D CA 1.963 56.066 54.000 0.172 0.000 0.839 53 D CB 0.513 41.361 40.800 0.080 0.000 0.948 53 D HN 0.277 nan 8.370 nan 0.000 0.460 54 K N -1.610 118.872 120.400 0.137 0.000 2.148 54 K HA -0.000 4.319 4.320 -0.001 0.000 0.204 54 K C 0.914 177.594 176.600 0.135 0.000 1.050 54 K CA 1.053 57.407 56.287 0.112 0.000 0.942 54 K CB -0.750 31.798 32.500 0.081 0.000 0.724 54 K HN 0.249 nan 8.250 nan 0.000 0.446 55 T N -1.070 113.592 114.554 0.180 0.000 3.343 55 T HA 0.210 4.559 4.350 -0.001 0.000 0.383 55 T C -2.315 172.533 174.700 0.247 0.000 1.615 55 T CA -0.745 61.474 62.100 0.198 0.000 1.153 55 T CB 0.930 69.868 68.868 0.116 0.000 1.434 55 T HN 0.332 nan 8.240 nan 0.000 0.476 56 Y N 6.225 126.663 120.300 0.230 0.000 2.627 56 Y HA 0.411 4.960 4.550 -0.001 0.000 0.347 56 Y C 0.996 176.966 175.900 0.115 0.000 1.099 56 Y CA -0.344 57.851 58.100 0.158 0.000 1.408 56 Y CB 0.238 38.906 38.460 0.347 0.000 1.247 56 Y HN 0.678 nan 8.280 nan 0.000 0.506 57 N N 3.022 121.558 118.700 -0.273 0.000 2.365 57 N HA -0.007 4.732 4.740 -0.001 0.000 0.257 57 N C -0.135 175.227 175.510 -0.248 0.000 1.287 57 N CA 0.375 53.327 53.050 -0.163 0.000 0.882 57 N CB -0.399 38.061 38.487 -0.046 0.000 1.250 57 N HN 0.327 nan 8.380 nan 0.000 0.507 58 V N -2.737 116.855 119.914 -0.538 0.000 3.421 58 V HA 0.496 4.616 4.120 -0.001 0.000 0.316 58 V C 0.523 176.493 176.094 -0.207 0.000 1.347 58 V CA -0.148 61.941 62.300 -0.351 0.000 1.183 58 V CB -0.433 31.183 31.823 -0.345 0.000 1.092 58 V HN 0.099 nan 8.190 nan 0.000 0.433 59 R N 1.197 121.622 120.500 -0.124 0.000 2.615 59 R HA 0.193 4.533 4.340 -0.001 0.000 0.448 59 R C 0.430 176.787 176.300 0.095 0.000 1.009 59 R CA 0.693 56.816 56.100 0.038 0.000 1.111 59 R CB 0.309 30.684 30.300 0.125 0.000 1.461 59 R HN 0.726 nan 8.270 nan 0.000 0.587 60 D N -0.489 119.938 120.400 0.046 0.000 2.339 60 D HA 0.063 4.703 4.640 -0.001 0.000 0.217 60 D C 1.138 177.459 176.300 0.035 0.000 1.050 60 D CA 0.675 54.697 54.000 0.038 0.000 0.856 60 D CB 0.301 41.105 40.800 0.005 0.000 0.922 60 D HN 0.250 nan 8.370 nan 0.000 0.518 61 G N 0.520 109.351 108.800 0.053 0.000 2.141 61 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.242 61 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.242 61 G C 0.397 175.327 174.900 0.051 0.000 0.982 61 G CA 0.449 45.581 45.100 0.053 0.000 0.662 61 G HN 0.821 nan 8.290 nan 0.000 0.527 62 S N -0.569 115.157 115.700 0.044 0.000 2.596 62 S HA 0.417 4.887 4.470 -0.001 0.000 0.260 62 S C 0.184 174.820 174.600 0.060 0.000 1.336 62 S CA 0.344 58.562 58.200 0.029 0.000 0.993 62 S CB 1.408 64.607 63.200 -0.003 0.000 0.923 62 S HN 0.584 nan 8.310 nan 0.000 0.567 63 D N 1.095 121.519 120.400 0.040 0.000 2.472 63 D HA -0.050 4.590 4.640 -0.001 0.000 0.248 63 D C 0.982 177.333 176.300 0.085 0.000 1.174 63 D CA -0.030 54.010 54.000 0.067 0.000 0.883 63 D CB 0.182 41.000 40.800 0.029 0.000 1.149 63 D HN 0.661 nan 8.370 nan 0.000 0.488 64 W N 4.137 125.415 121.300 -0.036 0.000 2.304 64 W HA -0.239 4.420 4.660 -0.001 0.000 0.315 64 W C 1.083 177.560 176.519 -0.069 0.000 1.233 64 W CA 1.004 58.320 57.345 -0.048 0.000 1.261 64 W CB 0.209 29.649 29.460 -0.034 0.000 1.150 64 W HN 0.566 nan 8.180 nan 0.000 0.494 65 E N 0.033 120.212 120.200 -0.035 0.000 2.086 65 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 65 E C 2.013 178.505 176.600 -0.179 0.000 0.975 65 E CA 1.037 57.356 56.400 -0.135 0.000 0.813 65 E CB -0.382 29.328 29.700 0.018 0.000 0.768 65 E HN 0.390 nan 8.360 nan 0.000 0.457 66 K N -0.229 120.104 120.400 -0.111 0.000 2.243 66 K HA 0.044 4.363 4.320 -0.001 0.000 0.201 66 K C 1.477 177.999 176.600 -0.131 0.000 1.051 66 K CA 1.121 57.348 56.287 -0.100 0.000 0.970 66 K CB 0.422 32.891 32.500 -0.052 0.000 0.755 66 K HN -0.011 nan 8.250 nan 0.000 0.465 67 T N -0.193 114.267 114.554 -0.157 0.000 3.358 67 T HA 0.029 4.379 4.350 -0.001 0.000 0.263 67 T C 1.242 175.818 174.700 -0.208 0.000 0.998 67 T CA -0.288 61.726 62.100 -0.142 0.000 1.130 67 T CB -0.226 68.593 68.868 -0.081 0.000 1.165 67 T HN -0.059 nan 8.240 nan 0.000 0.426 68 L N 2.142 123.220 121.223 -0.241 0.000 2.023 68 L HA 0.307 4.647 4.340 -0.001 0.000 0.205 68 L C 2.301 178.854 176.870 -0.529 0.000 1.073 68 L CA 2.021 56.693 54.840 -0.279 0.000 0.745 68 L CB -0.559 41.427 42.059 -0.120 0.000 0.900 68 L HN 0.110 nan 8.230 nan 0.000 0.435 69 K N -0.561 119.266 120.400 -0.955 0.000 2.032 69 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 69 K C -0.533 175.541 176.600 -0.877 0.000 1.048 69 K CA 1.879 57.456 56.287 -1.184 0.000 0.927 69 K CB -1.026 30.554 32.500 -1.534 0.000 0.712 69 K HN 0.268 nan 8.250 nan 0.000 0.441 70 P HA -0.131 nan 4.420 nan 0.000 0.218 70 P C 0.636 177.770 177.300 -0.278 0.000 1.148 70 P CA 1.319 64.161 63.100 -0.430 0.000 0.822 70 P CB 0.023 31.552 31.700 -0.285 0.000 0.784 71 R N -0.653 119.705 120.500 -0.236 0.000 2.073 71 R HA -0.076 4.264 4.340 -0.001 0.000 0.234 71 R C 2.345 178.610 176.300 -0.059 0.000 1.134 71 R CA 1.279 57.310 56.100 -0.115 0.000 0.952 71 R CB -1.141 29.103 30.300 -0.093 0.000 0.850 71 R HN 0.216 nan 8.270 nan 0.000 0.433 72 L N -0.712 120.444 121.223 -0.112 0.000 2.012 72 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 72 L C 2.375 179.251 176.870 0.010 0.000 1.073 72 L CA 1.666 56.508 54.840 0.004 0.000 0.748 72 L CB -0.761 41.277 42.059 -0.034 0.000 0.891 72 L HN 0.391 nan 8.230 nan 0.000 0.431 73 H N -1.089 117.785 119.070 -0.326 0.000 2.353 73 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 73 H C 2.358 177.590 175.328 -0.160 0.000 1.090 73 H CA 1.347 57.105 56.048 -0.484 0.000 1.327 73 H CB 0.034 29.330 29.762 -0.777 0.000 1.383 73 H HN 0.311 nan 8.280 nan 0.000 0.508 74 T N 0.629 115.192 114.554 0.015 0.000 2.746 74 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 74 T C 2.019 176.757 174.700 0.064 0.000 1.039 74 T CA 1.139 63.257 62.100 0.030 0.000 1.142 74 T CB -0.080 68.788 68.868 0.000 0.000 0.866 74 T HN 0.354 nan 8.240 nan 0.000 0.444 75 R N 0.334 120.890 120.500 0.093 0.000 2.090 75 R HA 0.130 4.470 4.340 -0.001 0.000 0.228 75 R C 2.462 178.863 176.300 0.170 0.000 1.110 75 R CA 0.840 57.030 56.100 0.150 0.000 0.973 75 R CB -0.449 29.994 30.300 0.239 0.000 0.869 75 R HN 0.333 nan 8.270 nan 0.000 0.440 76 L N 0.764 122.022 121.223 0.059 0.000 2.131 76 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 76 L C 1.469 178.379 176.870 0.066 0.000 1.092 76 L CA 1.061 55.881 54.840 -0.033 0.000 0.759 76 L CB -0.303 41.706 42.059 -0.083 0.000 0.903 76 L HN 0.121 nan 8.230 nan 0.000 0.435 77 D N -0.291 120.178 120.400 0.115 0.000 2.264 77 D HA -0.119 4.521 4.640 -0.001 0.000 0.208 77 D C 1.482 177.813 176.300 0.052 0.000 0.966 77 D CA 0.779 54.831 54.000 0.087 0.000 0.864 77 D CB -0.195 40.664 40.800 0.099 0.000 0.933 77 D HN 0.275 nan 8.370 nan 0.000 0.499 78 N N -0.142 118.592 118.700 0.058 0.000 2.398 78 N HA 0.028 4.768 4.740 -0.001 0.000 0.188 78 N C -0.346 175.191 175.510 0.044 0.000 1.122 78 N CA 0.172 53.248 53.050 0.043 0.000 0.866 78 N CB 0.540 39.050 38.487 0.039 0.000 0.970 78 N HN -0.093 nan 8.380 nan 0.000 0.462 79 S N -0.230 115.504 115.700 0.057 0.000 2.532 79 S HA 0.260 4.729 4.470 -0.001 0.000 0.301 79 S C 1.163 175.790 174.600 0.046 0.000 1.083 79 S CA -0.831 57.410 58.200 0.069 0.000 1.025 79 S CB 2.358 65.638 63.200 0.134 0.000 1.056 79 S HN 0.273 nan 8.310 nan 0.000 0.494 80 K N 0.433 120.863 120.400 0.050 0.000 2.361 80 K HA 0.154 4.474 4.320 -0.001 0.000 0.194 80 K C 0.051 176.684 176.600 0.055 0.000 1.032 80 K CA 0.241 56.551 56.287 0.038 0.000 1.048 80 K CB -0.110 32.409 32.500 0.032 0.000 0.842 80 K HN 0.578 nan 8.250 nan 0.000 0.526 81 N N 0.163 118.916 118.700 0.088 0.000 3.116 81 N HA 0.305 5.045 4.740 -0.001 0.000 0.244 81 N C -1.531 174.070 175.510 0.151 0.000 1.485 81 N CA -0.902 52.213 53.050 0.108 0.000 0.884 81 N CB 0.729 39.291 38.487 0.124 0.000 1.415 81 N HN 0.015 nan 8.380 nan 0.000 0.524 82 I N 0.204 120.860 120.570 0.145 0.000 2.441 82 I HA 0.454 4.624 4.170 -0.001 0.000 0.295 82 I C -0.423 175.764 176.117 0.117 0.000 0.994 82 I CA -0.897 60.516 61.300 0.187 0.000 1.144 82 I CB 1.567 39.659 38.000 0.153 0.000 1.314 82 I HN 0.408 nan 8.210 nan 0.000 0.445 83 I N 6.782 127.434 120.570 0.137 0.000 2.330 83 I HA 0.256 4.425 4.170 -0.001 0.000 0.286 83 I C -0.736 175.311 176.117 -0.116 0.000 1.025 83 I CA -0.565 60.714 61.300 -0.035 0.000 1.197 83 I CB 1.300 39.307 38.000 0.011 0.000 1.358 83 I HN 0.305 nan 8.210 nan 0.000 0.467 84 L N 7.764 128.826 121.223 -0.268 0.000 2.282 84 L HA 0.549 4.888 4.340 -0.001 0.000 0.288 84 L C -1.180 175.427 176.870 -0.438 0.000 1.033 84 L CA 0.104 54.794 54.840 -0.248 0.000 0.807 84 L CB 0.744 42.592 42.059 -0.352 0.000 1.209 84 L HN 0.208 nan 8.230 nan 0.000 0.423 85 F N 5.974 125.909 119.950 -0.025 0.000 2.405 85 F HA 0.507 5.033 4.527 -0.000 0.000 0.355 85 F C -0.195 175.561 175.800 -0.073 0.000 1.121 85 F CA -0.356 57.593 58.000 -0.085 0.000 1.112 85 F CB 0.999 39.998 39.000 -0.001 0.000 1.126 85 F HN 0.233 nan 8.300 nan 0.000 0.481 86 L N 3.914 125.111 121.223 -0.043 0.000 2.333 86 L HA 0.651 4.991 4.340 -0.001 0.000 0.280 86 L C -0.141 176.816 176.870 0.144 0.000 1.004 86 L CA -0.438 54.432 54.840 0.050 0.000 0.820 86 L CB 1.809 43.891 42.059 0.039 0.000 1.247 86 L HN 0.743 nan 8.230 nan 0.000 0.416 87 S N -0.348 115.453 115.700 0.168 0.000 2.720 87 S HA 0.286 4.756 4.470 -0.001 0.000 0.287 87 S C 0.725 175.401 174.600 0.126 0.000 1.168 87 S CA 0.012 58.297 58.200 0.142 0.000 0.832 87 S CB 1.566 64.847 63.200 0.134 0.000 1.166 87 S HN 0.607 nan 8.310 nan 0.000 0.493 88 S N 0.214 115.967 115.700 0.088 0.000 2.469 88 S HA -0.122 4.348 4.470 -0.001 0.000 0.238 88 S C 1.448 176.077 174.600 0.049 0.000 0.998 88 S CA 1.247 59.485 58.200 0.063 0.000 0.957 88 S CB -1.140 62.081 63.200 0.036 0.000 0.764 88 S HN 1.125 nan 8.310 nan 0.000 0.514 89 I N -0.925 119.689 120.570 0.074 0.000 3.956 89 I HA 0.344 4.514 4.170 -0.001 0.000 0.333 89 I C 0.179 176.250 176.117 -0.076 0.000 1.302 89 I CA -0.471 60.853 61.300 0.041 0.000 1.122 89 I CB -0.907 37.165 38.000 0.120 0.000 1.013 89 I HN -0.147 nan 8.210 nan 0.000 0.405 90 T N 2.860 117.400 114.554 -0.023 0.000 2.934 90 T HA 0.540 4.890 4.350 -0.001 0.000 0.306 90 T C 0.227 174.707 174.700 -0.368 0.000 1.042 90 T CA 0.604 62.628 62.100 -0.127 0.000 1.145 90 T CB 0.455 69.367 68.868 0.073 0.000 0.982 90 T HN 0.603 nan 8.240 nan 0.000 0.544 91 A N 2.647 125.037 122.820 -0.717 0.000 2.530 91 A HA 0.673 4.993 4.320 -0.001 0.000 0.288 91 A C 0.024 177.549 177.584 -0.098 0.000 1.172 91 A CA -0.912 50.844 52.037 -0.468 0.000 0.733 91 A CB 1.050 19.633 19.000 -0.695 0.000 1.320 91 A HN 0.600 nan 8.150 nan 0.000 0.419 92 N N 0.913 119.614 118.700 0.002 0.000 3.245 92 N HA 0.157 4.897 4.740 -0.001 0.000 0.296 92 N C 0.122 175.700 175.510 0.113 0.000 1.254 92 N CA 0.470 53.567 53.050 0.078 0.000 1.190 92 N CB -0.241 38.276 38.487 0.051 0.000 1.460 92 N HN 0.654 nan 8.380 nan 0.000 0.538 93 S N 0.924 116.746 115.700 0.203 0.000 2.568 93 S HA 0.060 4.530 4.470 -0.001 0.000 0.282 93 S C 1.544 176.185 174.600 0.069 0.000 1.338 93 S CA -0.387 57.911 58.200 0.164 0.000 1.045 93 S CB 0.870 64.193 63.200 0.205 0.000 0.873 93 S HN 0.636 nan 8.310 nan 0.000 0.516 94 R N 2.891 123.375 120.500 -0.028 0.000 2.083 94 R HA -0.127 4.213 4.340 -0.001 0.000 0.237 94 R C 2.376 178.666 176.300 -0.018 0.000 1.137 94 R CA 1.783 57.777 56.100 -0.177 0.000 0.951 94 R CB -1.014 28.995 30.300 -0.486 0.000 0.851 94 R HN 0.853 nan 8.270 nan 0.000 0.434 95 A N 0.999 123.904 122.820 0.142 0.000 1.902 95 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 95 A C 2.037 179.766 177.584 0.242 0.000 1.181 95 A CA 1.271 53.513 52.037 0.342 0.000 0.623 95 A CB -0.628 18.531 19.000 0.265 0.000 0.818 95 A HN 0.391 nan 8.150 nan 0.000 0.443 96 L N -0.001 121.321 121.223 0.166 0.000 2.046 96 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 96 L C 2.433 179.409 176.870 0.176 0.000 1.077 96 L CA 2.446 57.383 54.840 0.161 0.000 0.747 96 L CB -0.697 41.459 42.059 0.161 0.000 0.896 96 L HN 0.493 nan 8.230 nan 0.000 0.432 97 R N -0.606 119.989 120.500 0.159 0.000 2.083 97 R HA -0.254 4.086 4.340 -0.001 0.000 0.237 97 R C 2.271 178.684 176.300 0.188 0.000 1.137 97 R CA 1.837 58.028 56.100 0.151 0.000 0.951 97 R CB -0.269 30.090 30.300 0.099 0.000 0.851 97 R HN 0.462 nan 8.270 nan 0.000 0.434 98 E N 0.710 121.064 120.200 0.256 0.000 2.110 98 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 98 E C -0.057 176.700 176.600 0.262 0.000 0.988 98 E CA 1.088 57.685 56.400 0.329 0.000 0.804 98 E CB 0.020 30.047 29.700 0.545 0.000 0.745 98 E HN 0.412 nan 8.360 nan 0.000 0.458 102 Y N 2.185 122.474 120.300 -0.018 0.000 2.184 102 Y HA 0.189 4.739 4.550 -0.000 0.000 0.290 102 Y C 2.226 178.042 175.900 -0.140 0.000 1.129 102 Y CA 2.497 60.515 58.100 -0.136 0.000 1.144 102 Y CB -0.591 37.699 38.460 -0.283 0.000 0.995 102 Y HN 0.118 nan 8.280 nan 0.000 0.513 103 G N 0.148 108.897 108.800 -0.086 0.000 2.408 103 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.217 103 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.217 103 G C 1.535 176.344 174.900 -0.153 0.000 1.150 103 G CA 1.421 46.421 45.100 -0.166 0.000 0.776 103 G HN 0.476 nan 8.290 nan 0.000 0.542 104 I N 0.198 120.718 120.570 -0.082 0.000 2.681 104 I HA 0.158 4.328 4.170 -0.001 0.000 0.247 104 I C 3.054 179.111 176.117 -0.100 0.000 1.091 104 I CA 0.715 61.977 61.300 -0.062 0.000 1.442 104 I CB -0.612 37.385 38.000 -0.004 0.000 1.219 104 I HN 0.156 nan 8.210 nan 0.000 0.451 105 G N 0.697 109.447 108.800 -0.084 0.000 2.418 105 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 105 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 105 G C 1.637 176.461 174.900 -0.125 0.000 1.158 105 G CA 1.656 46.707 45.100 -0.082 0.000 0.771 105 G HN 0.279 nan 8.290 nan 0.000 0.545 106 T N 0.382 114.808 114.554 -0.213 0.000 2.837 106 T HA 0.058 4.408 4.350 -0.001 0.000 0.248 106 T C 2.314 176.813 174.700 -0.335 0.000 1.033 106 T CA 0.978 62.902 62.100 -0.294 0.000 1.150 106 T CB -0.078 68.530 68.868 -0.433 0.000 0.865 106 T HN 0.198 nan 8.240 nan 0.000 0.425 107 K N 0.570 120.695 120.400 -0.458 0.000 2.228 107 K HA 0.181 4.501 4.320 -0.001 0.000 0.202 107 K C 1.412 177.896 176.600 -0.193 0.000 1.051 107 K CA 0.576 56.656 56.287 -0.345 0.000 0.960 107 K CB 0.005 32.270 32.500 -0.391 0.000 0.743 107 K HN 0.448 nan 8.250 nan 0.000 0.458 108 G N 2.180 110.884 108.800 -0.159 0.000 2.198 108 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.257 108 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.257 108 G C -0.052 174.809 174.900 -0.066 0.000 1.042 108 G CA -0.127 44.916 45.100 -0.096 0.000 0.791 108 G HN 0.140 nan 8.290 nan 0.000 0.502 109 L N 1.386 122.569 121.223 -0.067 0.000 2.416 109 L HA 0.305 4.645 4.340 -0.001 0.000 0.272 109 L C -1.035 175.851 176.870 0.028 0.000 1.161 109 L CA -1.757 53.070 54.840 -0.021 0.000 0.845 109 L CB 0.497 42.545 42.059 -0.018 0.000 1.119 109 L HN 0.054 nan 8.230 nan 0.000 0.464 110 P HA 0.157 nan 4.420 nan 0.000 0.274 110 P C -1.001 176.389 177.300 0.149 0.000 1.237 110 P CA -0.263 62.915 63.100 0.131 0.000 0.793 110 P CB 1.316 33.108 31.700 0.154 0.000 0.977 111 V N 2.601 122.618 119.914 0.172 0.000 2.531 111 V HA 0.368 4.487 4.120 -0.001 0.000 0.301 111 V C 0.334 176.414 176.094 -0.025 0.000 1.034 111 V CA -0.596 61.754 62.300 0.083 0.000 0.865 111 V CB 1.671 33.564 31.823 0.116 0.000 0.995 111 V HN 0.365 nan 8.190 nan 0.000 0.424 112 I N 4.629 125.143 120.570 -0.094 0.000 2.304 112 I HA 0.358 4.528 4.170 -0.001 0.000 0.291 112 I C -0.412 175.526 176.117 -0.298 0.000 1.018 112 I CA -0.551 60.618 61.300 -0.217 0.000 1.260 112 I CB 1.603 39.515 38.000 -0.146 0.000 1.390 112 I HN 0.328 nan 8.210 nan 0.000 0.475 113 V N 7.951 127.636 119.914 -0.381 0.000 2.333 113 V HA 0.388 4.508 4.120 -0.001 0.000 0.274 113 V C 0.219 176.040 176.094 -0.454 0.000 1.028 113 V CA -0.410 61.583 62.300 -0.512 0.000 0.851 113 V CB 1.023 32.494 31.823 -0.586 0.000 1.000 113 V HN 0.480 nan 8.190 nan 0.000 0.456 114 I N 5.111 125.360 120.570 -0.535 0.000 2.359 114 I HA 0.381 4.551 4.170 -0.001 0.000 0.294 114 I C -0.909 175.005 176.117 -0.338 0.000 0.987 114 I CA -0.502 60.612 61.300 -0.310 0.000 1.225 114 I CB 1.298 39.111 38.000 -0.312 0.000 1.366 114 I HN 0.510 nan 8.210 nan 0.000 0.466 115 Y N 7.255 127.626 120.300 0.118 0.000 2.717 115 Y HA 0.288 4.838 4.550 -0.001 0.000 0.329 115 Y C -1.655 174.263 175.900 0.030 0.000 1.017 115 Y CA -2.126 56.064 58.100 0.150 0.000 1.275 115 Y CB 0.468 39.124 38.460 0.327 0.000 1.109 115 Y HN 0.455 nan 8.280 nan 0.000 0.511 116 P HA -0.103 nan 4.420 nan 0.000 0.230 116 P C 0.516 177.661 177.300 -0.258 0.000 1.158 116 P CA 1.201 64.079 63.100 -0.370 0.000 0.769 116 P CB 0.501 31.442 31.700 -1.266 0.000 0.807 117 D N -1.718 118.525 120.400 -0.262 0.000 2.348 117 D HA -0.047 4.593 4.640 -0.001 0.000 0.216 117 D C 0.098 176.045 176.300 -0.588 0.000 0.970 117 D CA 1.011 54.728 54.000 -0.471 0.000 0.889 117 D CB -0.090 40.265 40.800 -0.742 0.000 0.912 117 D HN 0.251 nan 8.370 nan 0.000 0.524 118 Y N 0.177 120.525 120.300 0.079 0.000 2.462 118 Y HA 0.223 4.773 4.550 -0.001 0.000 0.346 118 Y C 0.497 176.448 175.900 0.084 0.000 0.976 118 Y CA -1.516 56.628 58.100 0.074 0.000 1.044 118 Y CB 1.602 40.103 38.460 0.068 0.000 1.230 118 Y HN -0.256 nan 8.280 nan 0.000 0.455 119 D N -0.975 119.563 120.400 0.230 0.000 2.503 119 D HA 0.160 4.800 4.640 -0.001 0.000 0.218 119 D C -0.479 175.903 176.300 0.137 0.000 1.183 119 D CA -0.152 53.945 54.000 0.162 0.000 0.827 119 D CB 0.317 41.188 40.800 0.118 0.000 1.034 119 D HN 0.360 nan 8.370 nan 0.000 0.510 120 K N 0.384 120.867 120.400 0.138 0.000 2.316 120 K HA 0.387 4.707 4.320 -0.001 0.000 0.251 120 K C 0.520 177.165 176.600 0.075 0.000 0.934 120 K CA -0.791 55.548 56.287 0.086 0.000 0.802 120 K CB 2.557 35.090 32.500 0.055 0.000 1.171 120 K HN -0.268 nan 8.250 nan 0.000 0.426 121 K N 0.319 120.765 120.400 0.076 0.000 2.152 121 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 121 K C 1.718 178.319 176.600 0.001 0.000 1.048 121 K CA 1.873 58.213 56.287 0.087 0.000 0.933 121 K CB -0.034 32.545 32.500 0.133 0.000 0.721 121 K HN 0.607 nan 8.250 nan 0.000 0.447 122 S N 0.962 116.649 115.700 -0.023 0.000 2.555 122 S HA -0.081 4.388 4.470 -0.001 0.000 0.230 122 S C 1.070 175.582 174.600 -0.147 0.000 0.978 122 S CA 0.860 59.013 58.200 -0.079 0.000 0.934 122 S CB -0.047 63.121 63.200 -0.052 0.000 0.766 122 S HN 0.151 nan 8.310 nan 0.000 0.533 123 D N 1.373 121.674 120.400 -0.165 0.000 2.317 123 D HA 0.101 4.740 4.640 -0.001 0.000 0.211 123 D C 1.588 177.599 176.300 -0.482 0.000 0.966 123 D CA 0.464 54.251 54.000 -0.355 0.000 0.876 123 D CB 0.044 40.611 40.800 -0.389 0.000 0.927 123 D HN 0.409 nan 8.370 nan 0.000 0.519 124 I N 0.426 120.800 120.570 -0.326 0.000 2.556 124 I HA 0.010 4.180 4.170 -0.001 0.000 0.251 124 I C 1.215 177.071 176.117 -0.434 0.000 1.105 124 I CA 0.582 61.681 61.300 -0.335 0.000 1.436 124 I CB -0.613 37.307 38.000 -0.133 0.000 1.139 124 I HN -0.198 nan 8.210 nan 0.000 0.438 125 V N -0.223 119.398 119.914 -0.489 0.000 3.001 125 V HA 0.591 4.710 4.120 -0.001 0.000 0.314 125 V C -0.702 175.157 176.094 -0.393 0.000 1.099 125 V CA -1.050 60.869 62.300 -0.634 0.000 0.989 125 V CB 2.042 33.208 31.823 -1.095 0.000 1.040 125 V HN 0.289 nan 8.190 nan 0.000 0.434 126 D N 1.606 121.804 120.400 -0.337 0.000 2.447 126 D HA 0.249 4.888 4.640 -0.001 0.000 0.265 126 D C 1.315 177.506 176.300 -0.183 0.000 1.250 126 D CA 0.193 54.064 54.000 -0.215 0.000 1.046 126 D CB 0.894 41.594 40.800 -0.166 0.000 1.095 126 D HN 0.799 nan 8.370 nan 0.000 0.555 127 S N -1.069 114.562 115.700 -0.115 0.000 2.507 127 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 127 S C 0.854 175.417 174.600 -0.060 0.000 0.988 127 S CA 0.590 58.745 58.200 -0.074 0.000 0.944 127 S CB -0.848 62.322 63.200 -0.049 0.000 0.762 127 S HN 0.567 nan 8.310 nan 0.000 0.526 128 N N 0.773 119.426 118.700 -0.078 0.000 2.270 128 N HA 0.366 5.106 4.740 -0.001 0.000 0.198 128 N C 0.901 176.370 175.510 -0.067 0.000 1.117 128 N CA 0.271 53.289 53.050 -0.053 0.000 0.845 128 N CB 0.441 38.901 38.487 -0.045 0.000 0.980 128 N HN 0.537 nan 8.380 nan 0.000 0.486 129 G N 0.659 109.366 108.800 -0.154 0.000 2.143 129 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.248 129 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.248 129 G C -0.466 174.206 174.900 -0.381 0.000 0.991 129 G CA -0.378 44.557 45.100 -0.275 0.000 0.689 129 G HN 0.304 nan 8.290 nan 0.000 0.522 130 N N 0.014 118.544 118.700 -0.285 0.000 2.518 130 N HA 0.463 5.203 4.740 -0.001 0.000 0.283 130 N C 0.160 175.456 175.510 -0.357 0.000 1.119 130 N CA -0.223 52.702 53.050 -0.208 0.000 0.983 130 N CB 0.521 38.949 38.487 -0.098 0.000 1.139 130 N HN 0.062 nan 8.380 nan 0.000 0.465 131 F N 1.364 121.188 119.950 -0.210 0.000 2.572 131 F HA 0.030 4.556 4.527 -0.001 0.000 0.370 131 F C 1.618 177.240 175.800 -0.297 0.000 1.103 131 F CA 0.249 58.084 58.000 -0.275 0.000 1.286 131 F CB 0.486 39.354 39.000 -0.220 0.000 1.105 131 F HN 0.086 nan 8.300 nan 0.000 0.583 132 K N 2.324 122.594 120.400 -0.217 0.000 2.319 132 K HA -0.002 4.317 4.320 -0.001 0.000 0.265 132 K C 1.067 177.526 176.600 -0.235 0.000 1.000 132 K CA -0.478 55.672 56.287 -0.228 0.000 0.943 132 K CB 0.752 33.088 32.500 -0.274 0.000 0.950 132 K HN 0.395 nan 8.250 nan 0.000 0.485 133 K N 2.222 122.512 120.400 -0.184 0.000 2.103 133 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 133 K C 2.011 178.496 176.600 -0.192 0.000 1.048 133 K CA 1.806 57.991 56.287 -0.170 0.000 0.930 133 K CB -0.019 32.415 32.500 -0.109 0.000 0.716 133 K HN 0.637 nan 8.250 nan 0.000 0.444 134 Q N -0.159 119.533 119.800 -0.180 0.000 2.181 134 Q HA -0.174 4.165 4.340 -0.001 0.000 0.205 134 Q C 1.593 177.485 176.000 -0.181 0.000 0.980 134 Q CA 1.304 57.029 55.803 -0.131 0.000 0.862 134 Q CB -0.215 28.462 28.738 -0.102 0.000 0.905 134 Q HN 0.240 nan 8.270 nan 0.000 0.429 135 I N 1.571 121.932 120.570 -0.349 0.000 2.277 135 I HA -0.126 4.043 4.170 -0.001 0.000 0.243 135 I C 2.236 177.828 176.117 -0.874 0.000 1.094 135 I CA 1.127 62.116 61.300 -0.518 0.000 1.393 135 I CB -0.886 36.781 38.000 -0.555 0.000 1.078 135 I HN 0.216 nan 8.210 nan 0.000 0.417 136 K N 0.792 120.627 120.400 -0.941 0.000 2.103 136 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 136 K C 1.611 177.974 176.600 -0.394 0.000 1.048 136 K CA 1.571 57.281 56.287 -0.961 0.000 0.930 136 K CB -0.181 32.009 32.500 -0.516 0.000 0.716 136 K HN 0.280 nan 8.250 nan 0.000 0.444 137 D N 1.029 121.285 120.400 -0.240 0.000 2.178 137 D HA -0.115 4.525 4.640 -0.001 0.000 0.201 137 D C 1.880 178.181 176.300 0.002 0.000 0.980 137 D CA 0.897 54.853 54.000 -0.075 0.000 0.842 137 D CB -0.106 40.663 40.800 -0.050 0.000 0.948 137 D HN 0.158 nan 8.370 nan 0.000 0.472 138 L N -0.464 120.755 121.223 -0.008 0.000 2.093 138 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 138 L C 2.360 179.423 176.870 0.321 0.000 1.085 138 L CA 0.607 55.541 54.840 0.157 0.000 0.755 138 L CB -0.381 41.834 42.059 0.261 0.000 0.904 138 L HN 0.127 nan 8.230 nan 0.000 0.435 139 W N 0.662 122.101 121.300 0.232 0.000 2.342 139 W HA -0.168 4.491 4.660 -0.001 0.000 0.297 139 W C 2.218 178.844 176.519 0.179 0.000 1.213 139 W CA 0.421 57.931 57.345 0.274 0.000 1.251 139 W CB -1.138 28.460 29.460 0.231 0.000 1.136 139 W HN 0.241 nan 8.180 nan 0.000 0.526 140 D N 0.076 120.663 120.400 0.310 0.000 2.263 140 D HA -0.124 4.516 4.640 -0.001 0.000 0.208 140 D C 1.642 178.034 176.300 0.153 0.000 0.971 140 D CA 1.220 55.334 54.000 0.190 0.000 0.867 140 D CB -0.258 40.610 40.800 0.113 0.000 0.929 140 D HN 0.214 nan 8.370 nan 0.000 0.492 141 K N -0.389 120.107 120.400 0.160 0.000 2.486 141 K HA 0.035 4.355 4.320 -0.001 0.000 0.194 141 K C 0.329 177.006 176.600 0.128 0.000 1.033 141 K CA 0.120 56.474 56.287 0.110 0.000 1.004 141 K CB 0.505 33.053 32.500 0.081 0.000 0.798 141 K HN -0.041 nan 8.250 nan 0.000 0.495 142 L N 0.318 121.661 121.223 0.201 0.000 2.480 142 L HA 0.312 4.652 4.340 -0.001 0.000 0.253 142 L C -2.567 174.438 176.870 0.224 0.000 1.324 142 L CA -2.226 52.739 54.840 0.208 0.000 0.916 142 L CB 1.528 43.730 42.059 0.239 0.000 1.160 142 L HN -0.174 nan 8.230 nan 0.000 0.503 143 P HA -0.155 nan 4.420 nan 0.000 0.216 143 P C 1.412 178.768 177.300 0.093 0.000 1.150 143 P CA 1.873 65.042 63.100 0.115 0.000 0.843 143 P CB 0.324 32.072 31.700 0.080 0.000 0.787 144 A N -1.892 120.996 122.820 0.113 0.000 2.067 144 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 144 A C 1.983 179.634 177.584 0.113 0.000 1.158 144 A CA 0.976 53.072 52.037 0.097 0.000 0.661 144 A CB -1.586 17.483 19.000 0.114 0.000 0.801 144 A HN 0.143 nan 8.150 nan 0.000 0.452 145 F N 0.522 120.490 119.950 0.030 0.000 2.074 145 F HA -0.029 4.498 4.527 -0.001 0.000 0.293 145 F C 2.276 178.035 175.800 -0.069 0.000 1.116 145 F CA 1.672 59.666 58.000 -0.011 0.000 1.212 145 F CB -0.496 38.512 39.000 0.013 0.000 0.998 145 F HN 0.191 nan 8.300 nan 0.000 0.471 146 R N 0.244 120.621 120.500 -0.204 0.000 2.103 146 R HA -0.197 4.142 4.340 -0.001 0.000 0.242 146 R C 1.352 177.464 176.300 -0.312 0.000 1.142 146 R CA 2.258 58.173 56.100 -0.309 0.000 0.960 146 R CB -0.581 29.748 30.300 0.048 0.000 0.858 146 R HN 0.308 nan 8.270 nan 0.000 0.439 147 D N -0.252 120.045 120.400 -0.172 0.000 2.349 147 D HA 0.053 4.692 4.640 -0.001 0.000 0.215 147 D C 0.075 176.288 176.300 -0.146 0.000 1.016 147 D CA 0.321 54.246 54.000 -0.124 0.000 0.870 147 D CB 0.084 40.855 40.800 -0.049 0.000 0.917 147 D HN 0.208 nan 8.370 nan 0.000 0.524 151 S N 1.712 117.347 115.700 -0.108 0.000 2.527 151 S HA 0.447 4.917 4.470 -0.001 0.000 0.222 151 S C 0.698 175.269 174.600 -0.048 0.000 0.985 151 S CA 0.580 58.736 58.200 -0.073 0.000 0.921 151 S CB 0.279 63.434 63.200 -0.075 0.000 0.772 151 S HN 1.237 nan 8.310 nan 0.000 0.529 152 V N -2.293 117.599 119.914 -0.037 0.000 3.102 152 V HA 0.941 5.061 4.120 -0.001 0.000 0.312 152 V C -0.526 175.614 176.094 0.077 0.000 1.135 152 V CA -1.708 60.599 62.300 0.012 0.000 1.022 152 V CB 1.231 33.066 31.823 0.020 0.000 1.056 152 V HN 0.062 nan 8.190 nan 0.000 0.436 153 A N 1.911 124.815 122.820 0.141 0.000 2.454 153 A HA 0.666 4.986 4.320 -0.001 0.000 0.260 153 A C 0.545 178.400 177.584 0.452 0.000 1.106 153 A CA 0.535 52.770 52.037 0.331 0.000 0.780 153 A CB -0.469 18.622 19.000 0.153 0.000 1.044 153 A HN 1.770 nan 8.150 nan 0.000 0.498 154 T N 0.395 115.261 114.554 0.519 0.000 2.876 154 T HA 0.603 4.952 4.350 -0.001 0.000 0.289 154 T C -0.827 174.042 174.700 0.281 0.000 1.014 154 T CA -0.686 61.608 62.100 0.323 0.000 0.986 154 T CB 1.297 70.282 68.868 0.196 0.000 1.021 154 T HN 0.806 nan 8.240 nan 0.000 0.458 155 L N 2.881 123.957 121.223 -0.245 0.000 2.349 155 L HA 0.496 4.835 4.340 -0.001 0.000 0.278 155 L C -1.053 175.664 176.870 -0.254 0.000 0.996 155 L CA -0.516 54.072 54.840 -0.420 0.000 0.825 155 L CB 1.097 42.386 42.059 -1.284 0.000 1.243 155 L HN 0.807 nan 8.230 nan 0.000 0.412 156 H N 7.190 126.374 119.070 0.190 0.000 2.551 156 H HA 0.575 5.130 4.556 -0.001 0.000 0.321 156 H C -0.630 174.939 175.328 0.402 0.000 1.028 156 H CA -0.360 55.965 56.048 0.461 0.000 1.215 156 H CB 1.526 31.752 29.762 0.774 0.000 1.414 156 H HN 0.699 nan 8.280 nan 0.000 0.480 157 I N 0.810 121.667 120.570 0.478 0.000 2.865 157 I HA 0.567 4.737 4.170 -0.001 0.000 0.302 157 I C -2.987 173.387 176.117 0.428 0.000 1.140 157 I CA -2.763 58.771 61.300 0.390 0.000 1.021 157 I CB 3.061 41.236 38.000 0.290 0.000 1.233 157 I HN 0.186 nan 8.210 nan 0.000 0.427 158 P HA 0.016 nan 4.420 nan 0.000 0.274 158 P C -0.603 176.844 177.300 0.244 0.000 1.246 158 P CA -0.305 62.976 63.100 0.302 0.000 0.795 158 P CB 1.037 32.878 31.700 0.233 0.000 1.006 159 C N 2.187 121.615 119.300 0.213 0.000 2.183 159 C HA 0.412 4.872 4.460 -0.001 0.000 0.409 159 C C -0.217 174.893 174.990 0.200 0.000 1.022 159 C CA 0.370 59.502 59.018 0.190 0.000 1.367 159 C CB -2.368 25.437 27.740 0.108 0.000 1.650 159 C HN 0.471 nan 8.230 nan 0.000 0.499 160 T N 4.004 118.677 114.554 0.199 0.000 2.881 160 T HA 0.204 4.553 4.350 -0.001 0.000 0.290 160 T C 0.874 175.645 174.700 0.118 0.000 1.000 160 T CA -0.537 61.656 62.100 0.156 0.000 0.978 160 T CB 1.935 70.859 68.868 0.094 0.000 0.997 160 T HN 0.638 nan 8.240 nan 0.000 0.443 161 K N 1.800 122.219 120.400 0.030 0.000 2.044 161 K HA -0.154 4.166 4.320 -0.001 0.000 0.210 161 K C 2.320 178.812 176.600 -0.181 0.000 1.049 161 K CA 2.198 58.302 56.287 -0.304 0.000 0.927 161 K CB -0.195 31.907 32.500 -0.664 0.000 0.713 161 K HN 0.634 nan 8.250 nan 0.000 0.443 162 S N -0.221 115.407 115.700 -0.120 0.000 2.402 162 S HA -0.087 4.382 4.470 -0.001 0.000 0.229 162 S C 2.014 176.558 174.600 -0.094 0.000 1.021 162 S CA 1.215 59.350 58.200 -0.108 0.000 0.974 162 S CB -0.367 62.778 63.200 -0.091 0.000 0.800 162 S HN 0.127 nan 8.310 nan 0.000 0.484 163 V N 2.082 121.960 119.914 -0.058 0.000 2.379 163 V HA -0.043 4.076 4.120 -0.001 0.000 0.245 163 V C 2.433 178.549 176.094 0.037 0.000 1.044 163 V CA 1.527 63.798 62.300 -0.048 0.000 1.036 163 V CB -0.759 31.070 31.823 0.009 0.000 0.664 163 V HN 0.460 nan 8.190 nan 0.000 0.453 164 I N -0.157 120.450 120.570 0.062 0.000 2.208 164 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 164 I C 2.304 178.411 176.117 -0.016 0.000 1.097 164 I CA 1.846 63.197 61.300 0.085 0.000 1.363 164 I CB -0.337 37.788 38.000 0.209 0.000 1.051 164 I HN 0.233 nan 8.210 nan 0.000 0.413 165 I N 0.524 121.029 120.570 -0.109 0.000 2.179 165 I HA -0.322 3.847 4.170 -0.001 0.000 0.242 165 I C 2.811 178.859 176.117 -0.115 0.000 1.088 165 I CA 1.828 62.994 61.300 -0.225 0.000 1.357 165 I CB -0.444 37.411 38.000 -0.243 0.000 1.051 165 I HN 0.345 nan 8.210 nan 0.000 0.409 166 S N 1.354 117.017 115.700 -0.062 0.000 2.370 166 S HA -0.192 4.278 4.470 -0.001 0.000 0.226 166 S C 2.236 176.887 174.600 0.085 0.000 1.033 166 S CA 0.984 59.179 58.200 -0.008 0.000 1.011 166 S CB -0.648 62.518 63.200 -0.056 0.000 0.852 166 S HN 0.414 nan 8.310 nan 0.000 0.457 167 A N 2.044 124.933 122.820 0.116 0.000 1.877 167 A HA 0.163 4.482 4.320 -0.001 0.000 0.216 167 A C 2.330 179.956 177.584 0.070 0.000 1.186 167 A CA 1.478 53.577 52.037 0.104 0.000 0.620 167 A CB -0.911 18.121 19.000 0.054 0.000 0.822 167 A HN 0.551 nan 8.150 nan 0.000 0.443 168 L N -0.214 121.022 121.223 0.022 0.000 2.376 168 L HA -0.062 4.277 4.340 -0.001 0.000 0.219 168 L C 1.227 178.102 176.870 0.008 0.000 1.133 168 L CA 0.462 55.311 54.840 0.015 0.000 0.816 168 L CB -0.317 41.715 42.059 -0.045 0.000 0.933 168 L HN 0.321 nan 8.230 nan 0.000 0.449 169 N N -0.475 118.225 118.700 0.001 0.000 2.270 169 N HA -0.005 4.735 4.740 -0.001 0.000 0.198 169 N C 0.146 175.678 175.510 0.037 0.000 1.117 169 N CA 0.189 53.240 53.050 0.001 0.000 0.845 169 N CB -0.049 38.422 38.487 -0.027 0.000 0.980 169 N HN 0.135 nan 8.380 nan 0.000 0.486 170 N N 1.358 120.110 118.700 0.087 0.000 2.457 170 N HA 0.081 4.821 4.740 -0.001 0.000 0.250 170 N C 0.637 176.195 175.510 0.080 0.000 0.982 170 N CA 0.033 53.151 53.050 0.114 0.000 0.941 170 N CB 0.899 39.526 38.487 0.232 0.000 1.120 170 N HN 0.044 nan 8.380 nan 0.000 0.505 171 E N 1.563 121.765 120.200 0.004 0.000 2.267 171 E HA -0.168 4.182 4.350 -0.001 0.000 0.197 171 E C 0.090 176.609 176.600 -0.135 0.000 0.998 171 E CA 0.850 57.225 56.400 -0.043 0.000 0.830 171 E CB 0.283 29.954 29.700 -0.049 0.000 0.751 171 E HN 0.594 nan 8.360 nan 0.000 0.491 172 D N -0.349 119.903 120.400 -0.245 0.000 2.309 172 D HA -0.074 4.565 4.640 -0.001 0.000 0.212 172 D C 0.236 175.971 176.300 -0.941 0.000 0.968 172 D CA 0.990 54.634 54.000 -0.593 0.000 0.882 172 D CB 0.032 40.352 40.800 -0.799 0.000 0.918 172 D HN 0.037 nan 8.370 nan 0.000 0.503 176 N N 1.946 120.627 118.700 -0.032 0.000 2.550 176 N HA 0.070 4.810 4.740 -0.001 0.000 0.186 176 N C 0.692 176.175 175.510 -0.044 0.000 1.110 176 N CA 1.302 54.332 53.050 -0.034 0.000 0.912 176 N CB 0.074 38.547 38.487 -0.025 0.000 0.968 176 N HN 0.895 nan 8.380 nan 0.000 0.448 180 D N 1.273 121.689 120.400 0.026 0.000 2.472 180 D HA 0.382 5.022 4.640 -0.001 0.000 0.237 180 D C 0.772 177.154 176.300 0.136 0.000 1.141 180 D CA 1.247 55.289 54.000 0.070 0.000 0.875 180 D CB 0.880 41.725 40.800 0.074 0.000 1.192 180 D HN 0.939 nan 8.370 nan 0.000 0.450 181 A N 2.037 124.894 122.820 0.062 0.000 2.491 181 A HA 0.295 4.615 4.320 -0.001 0.000 0.261 181 A C 0.410 177.989 177.584 -0.009 0.000 1.101 181 A CA 0.374 52.439 52.037 0.048 0.000 0.772 181 A CB 0.109 19.108 19.000 -0.002 0.000 1.043 181 A HN 0.498 nan 8.150 nan 0.000 0.501 182 E N 1.577 121.744 120.200 -0.055 0.000 2.403 182 E HA 0.329 4.679 4.350 -0.001 0.000 0.280 182 E C -1.539 174.903 176.600 -0.264 0.000 1.101 182 E CA -0.555 55.672 56.400 -0.289 0.000 0.856 182 E CB 0.798 30.099 29.700 -0.664 0.000 1.303 182 E HN 0.482 nan 8.360 nan 0.000 0.441 183 K N 2.427 122.715 120.400 -0.187 0.000 2.264 183 K HA 0.385 4.705 4.320 -0.001 0.000 0.277 183 K C -0.851 175.885 176.600 0.226 0.000 1.067 183 K CA -0.388 55.951 56.287 0.087 0.000 0.900 183 K CB 0.537 32.986 32.500 -0.086 0.000 1.124 183 K HN 0.322 nan 8.250 nan 0.000 0.469 184 Y N 1.837 122.423 120.300 0.478 0.000 2.534 184 Y HA 0.434 4.984 4.550 -0.000 0.000 0.329 184 Y C -0.097 176.013 175.900 0.349 0.000 1.154 184 Y CA -0.720 57.548 58.100 0.279 0.000 1.192 184 Y CB 1.182 39.760 38.460 0.196 0.000 1.275 184 Y HN 0.495 nan 8.280 nan 0.000 0.491 185 Y N -2.401 118.032 120.300 0.222 0.000 2.641 185 Y HA 0.564 5.114 4.550 -0.000 0.000 0.333 185 Y C -2.211 173.642 175.900 -0.078 0.000 1.174 185 Y CA -2.352 55.772 58.100 0.040 0.000 1.057 185 Y CB 0.432 38.904 38.460 0.019 0.000 1.322 185 Y HN 0.405 nan 8.280 nan 0.000 0.457 186 Y N 1.820 122.255 120.300 0.225 0.000 2.359 186 Y HA 0.318 4.867 4.550 -0.001 0.000 0.334 186 Y C 0.634 176.669 175.900 0.225 0.000 1.058 186 Y CA -0.810 57.367 58.100 0.128 0.000 1.244 186 Y CB 0.995 39.516 38.460 0.102 0.000 1.187 186 Y HN 0.527 nan 8.280 nan 0.000 0.510 187 K N 6.266 126.845 120.400 0.299 0.000 2.416 187 K HA 0.152 4.471 4.320 -0.001 0.000 0.283 187 K C -2.275 174.437 176.600 0.187 0.000 1.037 187 K CA -1.437 55.023 56.287 0.288 0.000 0.995 187 K CB 0.314 32.926 32.500 0.188 0.000 0.938 187 K HN 0.394 nan 8.250 nan 0.000 0.475 188 P HA 0.000 nan 4.420 nan 0.000 0.216 188 P CA 0.000 63.140 63.100 0.067 0.000 0.800 188 P CB 0.000 31.710 31.700 0.017 0.000 0.726