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 2nns_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHHWGYGKHN GPEHWHKDFP IAKGERQSPV DIDTHTAKYD PSLKPLSVSY DATA SEQUENCE DQATSLRILN NGHAFNVEFD DSQDKAVLKG GPLDGTYRLI QFHFHWGSLD DATA SEQUENCE GQGSEHTVDK KKYAAELHLV HWNTXKYGDF GKAVQQPDGL AVLGIFLKVG DATA SEQUENCE SAKPGLQKVV DVLDSIKTKG KSADFTNFDP RGLLPESLDY WTYPGSLTTP DATA SEQUENCE PLLEXVTWIV LKEPISVSSE QVLKFRKLNF NGEGEPEELM VDNWRPAQPL DATA SEQUENCE KNRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.065 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 3 H N 0.952 119.953 119.070 -0.115 0.000 2.848 3 H HA 0.291 4.815 4.556 -0.055 0.000 0.317 3 H C 0.126 175.231 175.328 -0.372 0.000 1.046 3 H CA -0.148 55.887 56.048 -0.023 0.000 1.470 3 H CB 0.351 30.193 29.762 0.132 0.000 1.483 3 H HN 0.543 nan 8.280 nan 0.000 0.548 4 H N 3.748 122.913 119.070 0.158 0.000 2.885 4 H HA -0.035 4.492 4.556 -0.047 0.000 0.254 4 H C 0.161 175.503 175.328 0.023 0.000 1.185 4 H CA -0.259 55.804 56.048 0.024 0.000 1.029 4 H CB 0.275 30.057 29.762 0.033 0.000 1.743 4 H HN 0.704 nan 8.280 nan 0.000 0.632 5 W N 1.294 122.629 121.300 0.058 0.000 2.150 5 W HA 0.523 5.178 4.660 -0.009 0.000 0.341 5 W C -0.307 176.187 176.519 -0.042 0.000 1.276 5 W CA -0.086 57.241 57.345 -0.030 0.000 1.238 5 W CB 0.518 29.742 29.460 -0.394 0.000 1.128 5 W HN 0.168 nan 8.180 nan 0.000 0.581 6 G N 0.986 109.915 108.800 0.215 0.000 2.694 6 G HA2 0.356 4.287 3.960 -0.048 0.000 0.246 6 G HA3 0.356 4.287 3.960 -0.048 0.000 0.246 6 G C -1.646 173.209 174.900 -0.074 0.000 1.205 6 G CA -0.625 44.416 45.100 -0.098 0.000 0.891 6 G HN 0.458 nan 8.290 nan 0.000 0.515 7 Y N 0.722 121.006 120.300 -0.025 0.000 2.527 7 Y HA 0.434 4.947 4.550 -0.061 0.000 0.247 7 Y C 1.661 177.497 175.900 -0.107 0.000 1.138 7 Y CA -0.184 57.897 58.100 -0.031 0.000 1.228 7 Y CB 0.996 39.432 38.460 -0.040 0.000 1.252 7 Y HN 0.645 nan 8.280 nan 0.000 0.531 8 G N 0.300 109.093 108.800 -0.012 0.000 2.616 8 G HA2 0.128 4.059 3.960 -0.048 0.000 0.268 8 G HA3 0.128 4.059 3.960 -0.048 0.000 0.268 8 G C 0.930 175.792 174.900 -0.064 0.000 1.213 8 G CA -0.271 44.811 45.100 -0.030 0.000 0.926 8 G HN 0.152 nan 8.290 nan 0.000 0.523 9 K N -1.042 119.263 120.400 -0.159 0.000 2.147 9 K HA -0.112 4.179 4.320 -0.048 0.000 0.205 9 K C 1.719 178.192 176.600 -0.212 0.000 1.049 9 K CA 1.702 57.847 56.287 -0.237 0.000 0.936 9 K CB -0.195 32.057 32.500 -0.414 0.000 0.722 9 K HN 0.565 nan 8.250 nan 0.000 0.446 10 H N -0.576 118.485 119.070 -0.014 0.000 2.548 10 H HA 0.134 4.659 4.556 -0.051 0.000 0.265 10 H C 0.221 175.275 175.328 -0.457 0.000 0.969 10 H CA 1.022 56.966 56.048 -0.174 0.000 1.155 10 H CB 0.242 29.934 29.762 -0.117 0.000 1.394 10 H HN 0.485 nan 8.280 nan 0.000 0.570 11 N N -0.339 118.284 118.700 -0.128 0.000 2.193 11 N HA 0.066 4.777 4.740 -0.048 0.000 0.236 11 N C 0.723 176.361 175.510 0.213 0.000 1.347 11 N CA 0.100 53.137 53.050 -0.021 0.000 0.812 11 N CB -0.131 38.389 38.487 0.056 0.000 1.297 11 N HN 0.059 nan 8.380 nan 0.000 0.499 12 G N 1.190 110.071 108.800 0.135 0.000 2.535 12 G HA2 0.353 4.284 3.960 -0.048 0.000 0.282 12 G HA3 0.353 4.284 3.960 -0.048 0.000 0.282 12 G C -1.529 172.993 174.900 -0.629 0.000 1.350 12 G CA -1.228 43.819 45.100 -0.090 0.000 1.039 12 G HN -0.098 nan 8.290 nan 0.000 0.509 13 P HA -0.116 nan 4.420 nan 0.000 0.217 13 P C 1.487 178.309 177.300 -0.796 0.000 1.148 13 P CA 1.079 63.129 63.100 -1.749 0.000 0.834 13 P CB 0.249 31.257 31.700 -1.152 0.000 0.783 14 E N -1.993 117.939 120.200 -0.446 0.000 2.418 14 E HA -0.118 4.203 4.350 -0.048 0.000 0.197 14 E C 1.520 178.027 176.600 -0.154 0.000 1.026 14 E CA 0.848 57.086 56.400 -0.271 0.000 0.862 14 E CB -0.601 28.922 29.700 -0.296 0.000 0.799 14 E HN 0.552 nan 8.360 nan 0.000 0.518 15 H N -2.030 117.014 119.070 -0.042 0.000 2.654 15 H HA 0.022 4.550 4.556 -0.047 0.000 0.264 15 H C 1.244 176.672 175.328 0.166 0.000 0.954 15 H CA -0.025 56.068 56.048 0.074 0.000 1.199 15 H CB 0.193 30.011 29.762 0.094 0.000 1.446 15 H HN 0.197 nan 8.280 nan 0.000 0.516 16 W N 1.931 123.319 121.300 0.147 0.000 2.342 16 W HA -0.149 4.482 4.660 -0.047 0.000 0.297 16 W C 2.446 179.038 176.519 0.122 0.000 1.213 16 W CA 1.436 58.853 57.345 0.120 0.000 1.251 16 W CB -1.229 28.220 29.460 -0.018 0.000 1.136 16 W HN 0.568 nan 8.180 nan 0.000 0.526 17 H N -0.696 118.540 119.070 0.277 0.000 2.489 17 H HA -0.051 4.477 4.556 -0.048 0.000 0.295 17 H C 1.757 177.150 175.328 0.109 0.000 1.082 17 H CA 1.872 58.020 56.048 0.167 0.000 1.295 17 H CB -0.665 29.149 29.762 0.086 0.000 1.380 17 H HN 0.040 nan 8.280 nan 0.000 0.548 18 K N 0.071 120.135 120.400 -0.559 0.000 2.211 18 K HA -0.081 4.210 4.320 -0.048 0.000 0.203 18 K C 0.967 177.448 176.600 -0.198 0.000 1.050 18 K CA 1.413 57.478 56.287 -0.369 0.000 0.945 18 K CB 0.235 32.545 32.500 -0.316 0.000 0.732 18 K HN 0.552 nan 8.250 nan 0.000 0.451 19 D N -0.973 119.300 120.400 -0.210 0.000 2.423 19 D HA 0.055 4.666 4.640 -0.048 0.000 0.208 19 D C -0.413 175.352 176.300 -0.890 0.000 1.068 19 D CA 0.458 54.150 54.000 -0.513 0.000 0.860 19 D CB 0.604 41.053 40.800 -0.585 0.000 0.992 19 D HN 0.050 nan 8.370 nan 0.000 0.504 20 F N 1.081 120.996 119.950 -0.059 0.000 2.660 20 F HA 0.263 4.761 4.527 -0.049 0.000 0.352 20 F C -1.881 173.923 175.800 0.006 0.000 1.257 20 F CA -1.770 56.189 58.000 -0.068 0.000 1.200 20 F CB 1.672 40.570 39.000 -0.169 0.000 1.473 20 F HN -0.231 nan 8.300 nan 0.000 0.561 21 P HA -0.158 nan 4.420 nan 0.000 0.223 21 P C 1.889 179.260 177.300 0.118 0.000 1.144 21 P CA 1.178 64.347 63.100 0.115 0.000 0.783 21 P CB 0.600 32.337 31.700 0.061 0.000 0.771 22 I N -0.544 120.092 120.570 0.109 0.000 2.850 22 I HA -0.190 3.951 4.170 -0.048 0.000 0.266 22 I C 1.959 178.137 176.117 0.101 0.000 1.257 22 I CA 0.526 61.879 61.300 0.089 0.000 1.465 22 I CB -0.204 37.839 38.000 0.073 0.000 1.091 22 I HN -0.115 nan 8.210 nan 0.000 0.467 23 A N 0.513 123.420 122.820 0.145 0.000 2.032 23 A HA -0.225 4.066 4.320 -0.048 0.000 0.221 23 A C 1.987 179.631 177.584 0.099 0.000 1.165 23 A CA 1.489 53.618 52.037 0.154 0.000 0.645 23 A CB -0.348 18.801 19.000 0.247 0.000 0.807 23 A HN 0.473 nan 8.150 nan 0.000 0.453 24 K N -0.089 120.359 120.400 0.079 0.000 2.493 24 K HA 0.230 4.520 4.320 -0.048 0.000 0.207 24 K C 0.893 177.512 176.600 0.032 0.000 1.033 24 K CA 0.082 56.387 56.287 0.029 0.000 1.161 24 K CB 0.441 32.940 32.500 -0.003 0.000 0.873 24 K HN 0.403 nan 8.250 nan 0.000 0.491 25 G N 0.801 109.630 108.800 0.048 0.000 2.588 25 G HA2 -0.013 3.918 3.960 -0.048 0.000 0.278 25 G HA3 -0.013 3.918 3.960 -0.048 0.000 0.278 25 G C 0.508 175.435 174.900 0.045 0.000 1.307 25 G CA -0.353 44.775 45.100 0.047 0.000 1.016 25 G HN 0.078 nan 8.290 nan 0.000 0.503 26 E N -0.640 119.590 120.200 0.049 0.000 2.442 26 E HA -0.003 4.318 4.350 -0.048 0.000 0.195 26 E C 1.185 177.828 176.600 0.072 0.000 1.030 26 E CA 0.306 56.736 56.400 0.050 0.000 0.869 26 E CB 0.316 30.042 29.700 0.044 0.000 0.857 26 E HN 0.642 nan 8.360 nan 0.000 0.505 27 R N 0.406 120.960 120.500 0.090 0.000 2.638 27 R HA 0.269 4.580 4.340 -0.048 0.000 0.269 27 R C -0.155 176.243 176.300 0.163 0.000 1.393 27 R CA -0.412 55.770 56.100 0.137 0.000 1.531 27 R CB 0.324 30.708 30.300 0.140 0.000 1.327 27 R HN -0.238 nan 8.270 nan 0.000 0.709 28 Q N 0.863 120.743 119.800 0.133 0.000 2.260 28 Q HA 0.415 4.726 4.340 -0.048 0.000 0.242 28 Q C -0.419 175.670 176.000 0.149 0.000 0.932 28 Q CA -0.170 55.710 55.803 0.129 0.000 0.891 28 Q CB 2.112 30.899 28.738 0.082 0.000 1.222 28 Q HN 0.357 nan 8.270 nan 0.000 0.453 29 S N 1.881 117.660 115.700 0.132 0.000 2.600 29 S HA 0.654 5.095 4.470 -0.048 0.000 0.300 29 S C -2.334 172.223 174.600 -0.071 0.000 1.087 29 S CA -1.130 57.082 58.200 0.021 0.000 0.965 29 S CB 2.031 65.246 63.200 0.025 0.000 1.089 29 S HN 0.448 nan 8.310 nan 0.000 0.496 30 P HA 0.468 nan 4.420 nan 0.000 0.289 30 P C -0.949 176.158 177.300 -0.322 0.000 1.299 30 P CA -0.403 62.325 63.100 -0.619 0.000 0.766 30 P CB 0.472 31.630 31.700 -0.903 0.000 1.226 31 V N -4.452 115.268 119.914 -0.324 0.000 3.130 31 V HA 0.542 4.633 4.120 -0.048 0.000 0.310 31 V C -0.774 175.240 176.094 -0.133 0.000 1.158 31 V CA -1.118 61.051 62.300 -0.218 0.000 1.029 31 V CB 1.464 33.065 31.823 -0.370 0.000 1.057 31 V HN 0.412 nan 8.190 nan 0.000 0.436 32 D N 1.240 121.564 120.400 -0.127 0.000 2.351 32 D HA 0.402 5.013 4.640 -0.048 0.000 0.251 32 D C -0.278 175.920 176.300 -0.169 0.000 1.137 32 D CA -0.040 53.894 54.000 -0.109 0.000 0.879 32 D CB 0.803 41.546 40.800 -0.095 0.000 1.181 32 D HN 0.639 nan 8.370 nan 0.000 0.448 33 I N 3.484 123.932 120.570 -0.204 0.000 2.287 33 I HA 0.113 4.254 4.170 -0.048 0.000 0.290 33 I C 0.098 176.015 176.117 -0.333 0.000 1.069 33 I CA -0.580 60.503 61.300 -0.361 0.000 1.237 33 I CB 0.853 38.484 38.000 -0.615 0.000 1.418 33 I HN 0.355 nan 8.210 nan 0.000 0.481 34 D N 5.420 125.680 120.400 -0.234 0.000 2.352 34 D HA 0.008 4.619 4.640 -0.048 0.000 0.245 34 D C 1.446 177.657 176.300 -0.149 0.000 1.224 34 D CA -0.125 53.793 54.000 -0.137 0.000 0.879 34 D CB 1.217 41.978 40.800 -0.064 0.000 1.057 34 D HN 0.659 nan 8.370 nan 0.000 0.491 35 T N 1.220 115.675 114.554 -0.165 0.000 2.962 35 T HA -0.151 4.170 4.350 -0.048 0.000 0.270 35 T C 1.505 176.132 174.700 -0.121 0.000 1.088 35 T CA 0.937 62.962 62.100 -0.124 0.000 1.127 35 T CB -0.210 68.614 68.868 -0.073 0.000 0.883 35 T HN 0.463 nan 8.240 nan 0.000 0.493 36 H N 0.782 119.876 119.070 0.040 0.000 2.436 36 H HA 0.108 4.635 4.556 -0.048 0.000 0.294 36 H C 2.223 177.565 175.328 0.023 0.000 1.048 36 H CA 1.629 57.700 56.048 0.039 0.000 1.353 36 H CB -0.221 29.554 29.762 0.022 0.000 1.414 36 H HN 0.428 nan 8.280 nan 0.000 0.536 37 T N 0.744 115.358 114.554 0.100 0.000 3.014 37 T HA 0.171 4.492 4.350 -0.048 0.000 0.263 37 T C 1.130 175.850 174.700 0.034 0.000 1.078 37 T CA 0.349 62.480 62.100 0.052 0.000 1.135 37 T CB -0.147 68.734 68.868 0.022 0.000 0.895 37 T HN 0.320 nan 8.240 nan 0.000 0.480 38 A N 1.986 124.822 122.820 0.027 0.000 2.540 38 A HA 0.308 4.599 4.320 -0.048 0.000 0.239 38 A C 0.313 177.930 177.584 0.055 0.000 1.061 38 A CA 0.175 52.246 52.037 0.057 0.000 0.758 38 A CB 0.058 19.132 19.000 0.124 0.000 0.991 38 A HN 0.323 nan 8.150 nan 0.000 0.502 39 K N 1.812 122.240 120.400 0.046 0.000 2.221 39 K HA 0.339 4.630 4.320 -0.048 0.000 0.258 39 K C -0.971 175.632 176.600 0.006 0.000 0.944 39 K CA -0.657 55.646 56.287 0.027 0.000 0.823 39 K CB 0.837 33.347 32.500 0.017 0.000 1.113 39 K HN 0.681 nan 8.250 nan 0.000 0.431 40 Y N 3.047 123.268 120.300 -0.131 0.000 2.717 40 Y HA -0.015 4.506 4.550 -0.049 0.000 0.330 40 Y C -0.445 175.395 175.900 -0.100 0.000 1.217 40 Y CA 0.244 58.239 58.100 -0.175 0.000 1.506 40 Y CB 0.518 38.876 38.460 -0.171 0.000 1.268 40 Y HN 0.522 nan 8.280 nan 0.000 0.561 41 D N 8.563 128.550 120.400 -0.688 0.000 2.461 41 D HA 0.304 4.915 4.640 -0.048 0.000 0.240 41 D C -2.218 173.533 176.300 -0.917 0.000 1.094 41 D CA -2.479 51.148 54.000 -0.621 0.000 0.868 41 D CB 1.691 42.332 40.800 -0.264 0.000 1.062 41 D HN 0.333 nan 8.370 nan 0.000 0.530 42 P HA -0.083 nan 4.420 nan 0.000 0.231 42 P C 1.151 178.319 177.300 -0.221 0.000 1.158 42 P CA 0.619 63.416 63.100 -0.506 0.000 0.763 42 P CB 0.160 31.716 31.700 -0.240 0.000 0.805 43 S N -1.282 114.299 115.700 -0.198 0.000 2.470 43 S HA 0.005 4.446 4.470 -0.048 0.000 0.225 43 S C 0.866 175.431 174.600 -0.058 0.000 1.006 43 S CA -0.057 58.086 58.200 -0.094 0.000 0.934 43 S CB -1.146 62.012 63.200 -0.071 0.000 0.778 43 S HN 0.035 nan 8.310 nan 0.000 0.517 44 L N 2.714 123.894 121.223 -0.072 0.000 2.499 44 L HA 0.177 4.488 4.340 -0.048 0.000 0.273 44 L C 0.618 177.506 176.870 0.030 0.000 1.195 44 L CA -0.170 54.675 54.840 0.008 0.000 0.882 44 L CB 0.305 42.384 42.059 0.034 0.000 1.133 44 L HN 0.144 nan 8.230 nan 0.000 0.483 45 K N 3.828 124.252 120.400 0.040 0.000 2.107 45 K HA 0.344 4.635 4.320 -0.048 0.000 0.251 45 K C -2.164 174.469 176.600 0.055 0.000 1.012 45 K CA -1.852 54.454 56.287 0.032 0.000 0.920 45 K CB 0.185 32.692 32.500 0.011 0.000 1.033 45 K HN 0.224 nan 8.250 nan 0.000 0.478 46 P HA -0.017 nan 4.420 nan 0.000 0.265 46 P C -0.398 176.918 177.300 0.027 0.000 1.193 46 P CA -0.281 62.846 63.100 0.046 0.000 0.765 46 P CB 0.329 32.039 31.700 0.017 0.000 0.823 47 L N 3.297 124.549 121.223 0.048 0.000 2.367 47 L HA 0.309 4.620 4.340 -0.048 0.000 0.275 47 L C 0.244 177.056 176.870 -0.096 0.000 1.129 47 L CA 0.636 55.440 54.840 -0.061 0.000 0.839 47 L CB 0.459 42.458 42.059 -0.101 0.000 1.133 47 L HN 0.238 nan 8.230 nan 0.000 0.453 48 S N 4.484 120.099 115.700 -0.143 0.000 2.669 48 S HA 0.575 5.016 4.470 -0.048 0.000 0.315 48 S C -1.021 173.447 174.600 -0.220 0.000 1.106 48 S CA -0.692 57.420 58.200 -0.147 0.000 1.107 48 S CB 0.555 63.691 63.200 -0.107 0.000 0.990 48 S HN 0.383 nan 8.310 nan 0.000 0.471 49 V N 4.832 124.583 119.914 -0.272 0.000 2.333 49 V HA 0.517 4.608 4.120 -0.048 0.000 0.274 49 V C 0.362 176.216 176.094 -0.401 0.000 1.028 49 V CA -0.554 61.471 62.300 -0.457 0.000 0.851 49 V CB 1.133 32.611 31.823 -0.575 0.000 1.000 49 V HN 0.822 nan 8.190 nan 0.000 0.456 50 S N 4.736 120.254 115.700 -0.303 0.000 2.269 50 S HA 0.433 4.874 4.470 -0.048 0.000 0.194 50 S C -0.187 174.473 174.600 0.100 0.000 1.547 50 S CA -0.440 57.700 58.200 -0.099 0.000 1.186 50 S CB 0.034 63.208 63.200 -0.044 0.000 1.069 50 S HN 0.591 nan 8.310 nan 0.000 0.473 51 Y N 1.628 121.908 120.300 -0.033 0.000 2.555 51 Y HA 0.209 4.732 4.550 -0.046 0.000 0.259 51 Y C 1.638 177.532 175.900 -0.009 0.000 1.179 51 Y CA -1.048 57.035 58.100 -0.028 0.000 1.230 51 Y CB -0.493 37.945 38.460 -0.036 0.000 1.146 51 Y HN 0.596 nan 8.280 nan 0.000 0.526 52 D N 0.224 120.699 120.400 0.126 0.000 2.133 52 D HA -0.185 4.426 4.640 -0.048 0.000 0.195 52 D C 1.390 177.733 176.300 0.072 0.000 0.997 52 D CA 1.605 55.650 54.000 0.074 0.000 0.840 52 D CB 0.366 41.190 40.800 0.039 0.000 0.947 52 D HN 0.079 nan 8.370 nan 0.000 0.452 53 Q N -0.176 119.671 119.800 0.078 0.000 2.204 53 Q HA 0.339 4.650 4.340 -0.048 0.000 0.209 53 Q C -0.254 175.801 176.000 0.092 0.000 0.861 53 Q CA -0.082 55.763 55.803 0.070 0.000 0.971 53 Q CB 0.640 29.411 28.738 0.054 0.000 1.095 53 Q HN 0.329 nan 8.270 nan 0.000 0.486 54 A N 1.109 123.992 122.820 0.106 0.000 2.540 54 A HA 0.208 4.499 4.320 -0.048 0.000 0.239 54 A C 0.094 177.824 177.584 0.243 0.000 1.061 54 A CA 0.564 52.686 52.037 0.141 0.000 0.758 54 A CB 0.208 19.236 19.000 0.045 0.000 0.991 54 A HN 0.105 nan 8.150 nan 0.000 0.502 55 T N 2.661 117.418 114.554 0.337 0.000 2.991 55 T HA 0.420 4.741 4.350 -0.048 0.000 0.347 55 T C 0.241 175.034 174.700 0.154 0.000 1.122 55 T CA -0.018 62.211 62.100 0.214 0.000 1.062 55 T CB 0.351 69.299 68.868 0.133 0.000 1.043 55 T HN 0.952 nan 8.240 nan 0.000 0.491 56 S N 3.040 118.705 115.700 -0.058 0.000 2.592 56 S HA 0.511 4.952 4.470 -0.048 0.000 0.271 56 S C 0.819 175.281 174.600 -0.230 0.000 1.326 56 S CA -0.743 57.140 58.200 -0.528 0.000 1.024 56 S CB 0.855 63.780 63.200 -0.459 0.000 0.921 56 S HN 0.579 nan 8.310 nan 0.000 0.527 57 L N 0.443 121.524 121.223 -0.236 0.000 2.663 57 L HA 0.499 4.810 4.340 -0.048 0.000 0.218 57 L C 1.130 177.975 176.870 -0.042 0.000 1.043 57 L CA -0.040 54.741 54.840 -0.098 0.000 0.876 57 L CB 0.236 42.255 42.059 -0.068 0.000 1.263 57 L HN 0.731 nan 8.230 nan 0.000 0.486 58 R N -0.092 120.376 120.500 -0.054 0.000 2.692 58 R HA 0.536 4.847 4.340 -0.048 0.000 0.269 58 R C -2.101 174.144 176.300 -0.091 0.000 1.030 58 R CA -0.556 55.529 56.100 -0.023 0.000 0.882 58 R CB 2.742 33.013 30.300 -0.047 0.000 1.250 58 R HN -0.021 nan 8.270 nan 0.000 0.465 59 I N 3.494 123.982 120.570 -0.136 0.000 2.545 59 I HA 0.477 4.618 4.170 -0.048 0.000 0.292 59 I C -1.756 174.270 176.117 -0.152 0.000 1.040 59 I CA -1.124 60.020 61.300 -0.259 0.000 1.068 59 I CB 1.819 39.466 38.000 -0.588 0.000 1.251 59 I HN 0.564 nan 8.210 nan 0.000 0.424 60 L N 7.965 129.134 121.223 -0.090 0.000 2.410 60 L HA 0.517 4.828 4.340 -0.048 0.000 0.270 60 L C -1.095 175.785 176.870 0.017 0.000 0.983 60 L CA -0.287 54.526 54.840 -0.044 0.000 0.822 60 L CB 1.639 43.676 42.059 -0.038 0.000 1.285 60 L HN 0.583 nan 8.230 nan 0.000 0.409 61 N N 2.895 121.601 118.700 0.010 0.000 2.406 61 N HA 0.128 4.839 4.740 -0.048 0.000 0.251 61 N C -0.069 175.447 175.510 0.010 0.000 1.069 61 N CA -0.129 52.950 53.050 0.049 0.000 0.947 61 N CB 0.674 39.175 38.487 0.023 0.000 1.111 61 N HN 0.768 nan 8.380 nan 0.000 0.497 62 N N 3.027 121.737 118.700 0.016 0.000 2.268 62 N HA 0.146 4.857 4.740 -0.048 0.000 0.204 62 N C 1.040 176.435 175.510 -0.191 0.000 1.124 62 N CA 0.285 53.312 53.050 -0.038 0.000 0.838 62 N CB 0.011 38.516 38.487 0.030 0.000 0.994 62 N HN 0.629 nan 8.380 nan 0.000 0.489 63 G N -0.231 108.479 108.800 -0.150 0.000 2.205 63 G HA2 -0.323 3.608 3.960 -0.048 0.000 0.261 63 G HA3 -0.323 3.608 3.960 -0.048 0.000 0.261 63 G C 0.641 175.388 174.900 -0.255 0.000 0.980 63 G CA 0.710 45.666 45.100 -0.240 0.000 0.632 63 G HN 0.562 nan 8.290 nan 0.000 0.533 64 H N -0.708 118.463 119.070 0.168 0.000 2.926 64 H HA 0.652 5.218 4.556 0.017 0.000 0.249 64 H C 1.328 176.777 175.328 0.202 0.000 0.963 64 H CA 1.357 57.571 56.048 0.275 0.000 1.158 64 H CB 0.711 30.607 29.762 0.223 0.000 1.445 64 H HN 1.092 nan 8.280 nan 0.000 0.452 65 A N 0.741 123.673 122.820 0.188 0.000 2.588 65 A HA 0.508 4.799 4.320 -0.048 0.000 0.309 65 A C -1.767 175.915 177.584 0.165 0.000 1.173 65 A CA -0.707 51.379 52.037 0.083 0.000 0.631 65 A CB 0.376 19.325 19.000 -0.085 0.000 1.364 65 A HN 0.104 nan 8.150 nan 0.000 0.526 66 F N -0.010 120.038 119.950 0.164 0.000 2.495 66 F HA 0.754 5.239 4.527 -0.070 0.000 0.327 66 F C -0.531 175.285 175.800 0.027 0.000 1.103 66 F CA -0.832 57.185 58.000 0.028 0.000 0.949 66 F CB 1.332 40.287 39.000 -0.075 0.000 1.142 66 F HN 0.474 nan 8.300 nan 0.000 0.457 67 N N 2.120 120.864 118.700 0.075 0.000 2.392 67 N HA 0.499 5.210 4.740 -0.048 0.000 0.283 67 N C -1.537 173.881 175.510 -0.154 0.000 1.003 67 N CA -0.994 52.032 53.050 -0.041 0.000 0.892 67 N CB 2.557 41.023 38.487 -0.035 0.000 1.193 67 N HN 0.430 nan 8.380 nan 0.000 0.487 68 V N 2.496 122.159 119.914 -0.419 0.000 2.408 68 V HA 0.123 4.214 4.120 -0.048 0.000 0.267 68 V C 0.118 175.960 176.094 -0.419 0.000 1.047 68 V CA -0.196 61.742 62.300 -0.604 0.000 0.937 68 V CB 0.471 31.605 31.823 -1.148 0.000 0.999 68 V HN 0.655 nan 8.190 nan 0.000 0.472 69 E N 4.177 124.184 120.200 -0.321 0.000 2.231 69 E HA 0.597 4.918 4.350 -0.048 0.000 0.277 69 E C -1.264 175.120 176.600 -0.360 0.000 0.999 69 E CA -0.387 55.909 56.400 -0.174 0.000 0.827 69 E CB 1.712 31.345 29.700 -0.111 0.000 1.101 69 E HN 0.495 nan 8.360 nan 0.000 0.393 70 F N 0.590 120.530 119.950 -0.015 0.000 2.556 70 F HA 0.174 4.672 4.527 -0.048 0.000 0.327 70 F C 0.325 176.147 175.800 0.037 0.000 1.059 70 F CA -1.082 56.929 58.000 0.019 0.000 0.953 70 F CB 1.200 40.204 39.000 0.008 0.000 1.227 70 F HN 0.299 nan 8.300 nan 0.000 0.478 71 D N 1.600 122.122 120.400 0.204 0.000 2.338 71 D HA 0.071 4.682 4.640 -0.048 0.000 0.255 71 D C -0.130 176.287 176.300 0.195 0.000 1.237 71 D CA -0.108 53.987 54.000 0.158 0.000 0.883 71 D CB 0.376 41.243 40.800 0.113 0.000 1.087 71 D HN 0.526 nan 8.370 nan 0.000 0.485 72 D N 1.081 121.612 120.400 0.217 0.000 2.643 72 D HA -0.035 4.576 4.640 -0.048 0.000 0.244 72 D C 0.731 177.203 176.300 0.287 0.000 1.257 72 D CA -0.263 53.896 54.000 0.264 0.000 0.831 72 D CB -0.321 40.743 40.800 0.440 0.000 1.043 72 D HN 0.175 nan 8.370 nan 0.000 0.488 73 S N -1.207 114.609 115.700 0.193 0.000 2.558 73 S HA 0.085 4.526 4.470 -0.048 0.000 0.217 73 S C 0.645 175.321 174.600 0.127 0.000 0.975 73 S CA -0.115 58.185 58.200 0.166 0.000 0.912 73 S CB 0.014 63.283 63.200 0.115 0.000 0.776 73 S HN 0.286 nan 8.310 nan 0.000 0.526 74 Q N 0.799 120.659 119.800 0.101 0.000 2.565 74 Q HA 0.257 4.568 4.340 -0.048 0.000 0.294 74 Q C -1.808 174.206 176.000 0.023 0.000 1.005 74 Q CA -0.965 54.874 55.803 0.059 0.000 0.771 74 Q CB 1.059 29.827 28.738 0.050 0.000 1.486 74 Q HN 0.355 nan 8.270 nan 0.000 0.422 75 D N 1.058 121.454 120.400 -0.007 0.000 2.600 75 D HA 0.033 4.644 4.640 -0.048 0.000 0.226 75 D C 0.125 176.425 176.300 -0.001 0.000 1.119 75 D CA 0.151 54.132 54.000 -0.033 0.000 1.051 75 D CB 0.233 41.005 40.800 -0.047 0.000 1.106 75 D HN 0.366 nan 8.370 nan 0.000 0.491 76 K N 0.240 120.652 120.400 0.019 0.000 2.262 76 K HA 0.194 4.485 4.320 -0.048 0.000 0.200 76 K C 0.438 177.070 176.600 0.054 0.000 1.049 76 K CA 0.537 56.850 56.287 0.044 0.000 0.979 76 K CB 0.541 33.083 32.500 0.070 0.000 0.773 76 K HN 0.377 nan 8.250 nan 0.000 0.474 77 A N 1.337 124.183 122.820 0.043 0.000 2.547 77 A HA 0.445 4.736 4.320 -0.048 0.000 0.279 77 A C -0.816 176.849 177.584 0.135 0.000 1.088 77 A CA -0.775 51.320 52.037 0.096 0.000 0.796 77 A CB 0.856 19.790 19.000 -0.110 0.000 1.308 77 A HN -0.022 nan 8.150 nan 0.000 0.415 78 V N 0.162 120.182 119.914 0.175 0.000 3.040 78 V HA 0.937 5.028 4.120 -0.048 0.000 0.312 78 V C -1.180 174.931 176.094 0.029 0.000 1.115 78 V CA -1.030 61.328 62.300 0.097 0.000 0.998 78 V CB 1.810 33.629 31.823 -0.007 0.000 1.042 78 V HN 1.131 nan 8.190 nan 0.000 0.433 79 L N 2.581 123.753 121.223 -0.084 0.000 2.341 79 L HA 0.840 5.151 4.340 -0.048 0.000 0.278 79 L C -0.293 176.470 176.870 -0.177 0.000 1.005 79 L CA 0.109 54.781 54.840 -0.280 0.000 0.818 79 L CB 1.401 43.039 42.059 -0.702 0.000 1.259 79 L HN 0.979 nan 8.230 nan 0.000 0.418 80 K N 2.845 123.140 120.400 -0.175 0.000 2.466 80 K HA 0.882 5.173 4.320 -0.048 0.000 0.277 80 K C -0.381 176.138 176.600 -0.136 0.000 1.039 80 K CA -0.695 55.527 56.287 -0.109 0.000 0.904 80 K CB 1.617 34.079 32.500 -0.063 0.000 1.506 80 K HN 0.892 nan 8.250 nan 0.000 0.441 81 G N -0.150 108.596 108.800 -0.090 0.000 2.693 81 G HA2 0.106 4.037 3.960 -0.048 0.000 0.226 81 G HA3 0.106 4.037 3.960 -0.048 0.000 0.226 81 G C 0.502 175.343 174.900 -0.098 0.000 1.354 81 G CA 0.027 45.083 45.100 -0.074 0.000 0.873 81 G HN 1.325 nan 8.290 nan 0.000 0.562 82 G N -0.689 108.091 108.800 -0.034 0.000 2.622 82 G HA2 -0.102 3.829 3.960 -0.048 0.000 0.307 82 G HA3 -0.102 3.829 3.960 -0.048 0.000 0.307 82 G C -0.249 174.662 174.900 0.018 0.000 1.226 82 G CA 1.796 46.915 45.100 0.031 0.000 0.997 82 G HN 1.594 nan 8.290 nan 0.000 0.551 83 P HA 0.228 nan 4.420 nan 0.000 0.249 83 P C 0.705 177.975 177.300 -0.050 0.000 1.229 83 P CA 0.425 63.519 63.100 -0.009 0.000 0.788 83 P CB 0.023 31.723 31.700 -0.001 0.000 1.072 84 L N 0.716 121.879 121.223 -0.099 0.000 2.326 84 L HA 0.343 4.654 4.340 -0.048 0.000 0.278 84 L C 0.542 177.428 176.870 0.026 0.000 1.092 84 L CA -0.609 54.183 54.840 -0.081 0.000 0.810 84 L CB 0.473 42.400 42.059 -0.219 0.000 1.153 84 L HN -0.184 nan 8.230 nan 0.000 0.439 85 D N 2.244 122.702 120.400 0.098 0.000 2.317 85 D HA 0.537 5.148 4.640 -0.048 0.000 0.234 85 D C 0.367 176.725 176.300 0.098 0.000 1.112 85 D CA 0.790 54.835 54.000 0.075 0.000 0.840 85 D CB 1.252 42.086 40.800 0.056 0.000 1.078 85 D HN 0.728 nan 8.370 nan 0.000 0.486 86 G N 2.949 111.771 108.800 0.037 0.000 2.615 86 G HA2 -0.120 3.811 3.960 -0.048 0.000 0.218 86 G HA3 -0.120 3.811 3.960 -0.048 0.000 0.218 86 G C -0.586 174.332 174.900 0.029 0.000 1.339 86 G CA -0.232 44.859 45.100 -0.015 0.000 0.884 86 G HN 0.634 nan 8.290 nan 0.000 0.559 87 T N 0.692 115.197 114.554 -0.082 0.000 2.807 87 T HA 0.635 4.956 4.350 -0.048 0.000 0.279 87 T C -1.284 173.312 174.700 -0.172 0.000 0.993 87 T CA -0.069 61.992 62.100 -0.065 0.000 0.970 87 T CB 1.318 70.115 68.868 -0.118 0.000 0.950 87 T HN 0.527 nan 8.240 nan 0.000 0.441 88 Y N 1.630 121.821 120.300 -0.182 0.000 2.350 88 Y HA 0.524 5.045 4.550 -0.050 0.000 0.338 88 Y C 0.471 176.254 175.900 -0.194 0.000 0.961 88 Y CA -1.120 56.868 58.100 -0.188 0.000 1.100 88 Y CB 1.440 39.816 38.460 -0.139 0.000 1.179 88 Y HN 0.407 nan 8.280 nan 0.000 0.454 89 R N 3.243 123.565 120.500 -0.297 0.000 2.312 89 R HA 0.464 4.775 4.340 -0.048 0.000 0.311 89 R C -1.084 175.110 176.300 -0.176 0.000 1.004 89 R CA -1.024 54.866 56.100 -0.349 0.000 0.902 89 R CB 0.779 30.592 30.300 -0.811 0.000 1.073 89 R HN 0.722 nan 8.270 nan 0.000 0.457 90 L N 5.787 126.987 121.223 -0.038 0.000 2.462 90 L HA 0.093 4.404 4.340 -0.048 0.000 0.272 90 L C 0.493 177.309 176.870 -0.089 0.000 1.166 90 L CA 0.830 55.524 54.840 -0.243 0.000 0.880 90 L CB 0.706 42.472 42.059 -0.488 0.000 1.142 90 L HN 0.862 nan 8.230 nan 0.000 0.473 91 I N 2.545 123.124 120.570 0.017 0.000 3.718 91 I HA 0.167 4.308 4.170 -0.048 0.000 0.297 91 I C -0.244 175.981 176.117 0.181 0.000 1.220 91 I CA 0.057 61.468 61.300 0.185 0.000 1.381 91 I CB 0.292 38.452 38.000 0.266 0.000 1.238 91 I HN 0.892 nan 8.210 nan 0.000 0.448 92 Q N 0.359 120.228 119.800 0.115 0.000 2.633 92 Q HA 0.384 4.695 4.340 -0.048 0.000 0.289 92 Q C -1.260 174.838 176.000 0.164 0.000 0.940 92 Q CA -0.833 55.079 55.803 0.181 0.000 0.785 92 Q CB 1.358 30.136 28.738 0.066 0.000 1.467 92 Q HN 0.163 nan 8.270 nan 0.000 0.401 93 F N -1.212 118.836 119.950 0.164 0.000 2.593 93 F HA 0.928 5.429 4.527 -0.042 0.000 0.320 93 F C -0.673 175.107 175.800 -0.034 0.000 1.060 93 F CA -0.618 57.369 58.000 -0.021 0.000 0.940 93 F CB 1.907 40.848 39.000 -0.097 0.000 1.268 93 F HN 0.874 nan 8.300 nan 0.000 0.475 94 H N -0.819 118.292 119.070 0.068 0.000 2.918 94 H HA 0.614 5.145 4.556 -0.042 0.000 0.303 94 H C -2.290 172.831 175.328 -0.345 0.000 1.380 94 H CA -1.186 54.756 56.048 -0.176 0.000 1.134 94 H CB 1.603 31.274 29.762 -0.152 0.000 1.842 94 H HN 0.659 nan 8.280 nan 0.000 0.533 95 F N -0.174 119.691 119.950 -0.141 0.000 2.611 95 F HA 0.489 4.983 4.527 -0.056 0.000 0.324 95 F C 0.201 176.002 175.800 0.002 0.000 1.061 95 F CA -0.693 57.319 58.000 0.019 0.000 0.954 95 F CB 1.843 40.936 39.000 0.156 0.000 1.301 95 F HN 0.411 nan 8.300 nan 0.000 0.482 96 H N -0.059 119.317 119.070 0.510 0.000 2.572 96 H HA 0.426 4.956 4.556 -0.043 0.000 0.359 96 H C -1.429 174.223 175.328 0.540 0.000 1.134 96 H CA -0.922 55.326 56.048 0.334 0.000 1.187 96 H CB 2.259 32.173 29.762 0.253 0.000 1.597 96 H HN 0.829 nan 8.280 nan 0.000 0.524 97 W N 1.060 122.595 121.300 0.392 0.000 2.988 97 W HA 0.649 5.270 4.660 -0.066 0.000 0.355 97 W C -0.940 175.785 176.519 0.342 0.000 1.233 97 W CA -1.333 56.210 57.345 0.330 0.000 1.176 97 W CB 0.492 30.173 29.460 0.369 0.000 1.477 97 W HN 0.713 nan 8.180 nan 0.000 0.582 98 G N -0.180 108.915 108.800 0.492 0.000 2.601 98 G HA2 0.421 4.351 3.960 -0.048 0.000 0.317 98 G HA3 0.421 4.351 3.960 -0.048 0.000 0.317 98 G C 0.339 175.470 174.900 0.385 0.000 1.246 98 G CA -0.393 44.941 45.100 0.391 0.000 1.012 98 G HN 0.961 nan 8.290 nan 0.000 0.494 99 S N -1.365 114.516 115.700 0.301 0.000 2.489 99 S HA 0.237 4.678 4.470 -0.048 0.000 0.228 99 S C 0.689 175.396 174.600 0.178 0.000 0.995 99 S CA 0.241 58.579 58.200 0.230 0.000 0.934 99 S CB -0.325 62.991 63.200 0.192 0.000 0.771 99 S HN 0.329 nan 8.310 nan 0.000 0.522 100 L N 0.360 121.682 121.223 0.164 0.000 2.415 100 L HA 0.474 4.785 4.340 -0.048 0.000 0.256 100 L C -0.184 176.740 176.870 0.091 0.000 1.010 100 L CA -0.904 54.001 54.840 0.108 0.000 0.826 100 L CB 1.592 43.705 42.059 0.089 0.000 1.405 100 L HN -0.204 nan 8.230 nan 0.000 0.410 101 D N 1.171 121.604 120.400 0.056 0.000 2.263 101 D HA -0.079 4.532 4.640 -0.048 0.000 0.208 101 D C 1.742 178.052 176.300 0.016 0.000 0.971 101 D CA 1.317 55.340 54.000 0.039 0.000 0.867 101 D CB 0.117 40.928 40.800 0.019 0.000 0.929 101 D HN 0.812 nan 8.370 nan 0.000 0.492 102 G N -0.090 108.712 108.800 0.004 0.000 2.848 102 G HA2 -0.041 3.890 3.960 -0.048 0.000 0.208 102 G HA3 -0.041 3.890 3.960 -0.048 0.000 0.208 102 G C 0.475 175.332 174.900 -0.072 0.000 1.152 102 G CA 0.071 45.149 45.100 -0.036 0.000 0.789 102 G HN 0.357 nan 8.290 nan 0.000 0.531 103 Q N -3.451 116.312 119.800 -0.063 0.000 2.590 103 Q HA 0.600 4.911 4.340 -0.048 0.000 0.295 103 Q C 0.112 175.984 176.000 -0.213 0.000 0.973 103 Q CA -0.512 55.161 55.803 -0.217 0.000 0.768 103 Q CB 1.458 30.109 28.738 -0.144 0.000 1.479 103 Q HN 0.388 nan 8.270 nan 0.000 0.419 104 G N 0.502 108.922 108.800 -0.634 0.000 3.211 104 G HA2 -0.176 3.755 3.960 -0.048 0.000 0.202 104 G HA3 -0.176 3.755 3.960 -0.048 0.000 0.202 104 G C 0.097 174.844 174.900 -0.255 0.000 1.035 104 G CA 0.073 44.955 45.100 -0.364 0.000 0.846 104 G HN 1.131 nan 8.290 nan 0.000 0.464 105 S N 0.586 116.191 115.700 -0.160 0.000 2.593 105 S HA 0.571 5.012 4.470 -0.048 0.000 0.269 105 S C 0.881 175.480 174.600 -0.001 0.000 1.334 105 S CA 0.687 58.950 58.200 0.105 0.000 1.015 105 S CB 1.932 65.355 63.200 0.373 0.000 0.912 105 S HN 0.403 nan 8.310 nan 0.000 0.541 106 E N 0.903 121.201 120.200 0.163 0.000 2.057 106 E HA 0.031 4.352 4.350 -0.048 0.000 0.191 106 E C -0.069 176.517 176.600 -0.023 0.000 0.959 106 E CA 0.419 56.868 56.400 0.081 0.000 0.828 106 E CB -0.321 29.373 29.700 -0.011 0.000 0.800 106 E HN 0.791 nan 8.360 nan 0.000 0.460 107 H N 0.944 120.116 119.070 0.170 0.000 2.771 107 H HA 0.080 4.606 4.556 -0.049 0.000 0.364 107 H C 0.191 175.667 175.328 0.247 0.000 1.133 107 H CA 0.639 56.803 56.048 0.194 0.000 1.423 107 H CB 0.669 30.592 29.762 0.268 0.000 1.425 107 H HN 0.079 nan 8.280 nan 0.000 0.606 108 T N -1.159 113.507 114.554 0.186 0.000 2.924 108 T HA 0.628 4.949 4.350 -0.048 0.000 0.291 108 T C -0.794 173.878 174.700 -0.047 0.000 1.045 108 T CA -1.035 61.075 62.100 0.016 0.000 1.015 108 T CB 1.305 70.138 68.868 -0.058 0.000 1.103 108 T HN 0.280 nan 8.240 nan 0.000 0.496 109 V N 2.377 122.206 119.914 -0.141 0.000 2.376 109 V HA 0.340 4.431 4.120 -0.048 0.000 0.287 109 V C -0.586 175.422 176.094 -0.143 0.000 1.015 109 V CA -0.688 61.506 62.300 -0.176 0.000 0.834 109 V CB 0.799 32.550 31.823 -0.120 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.905 125.226 120.400 -0.132 0.000 2.701 110 D HA -0.185 4.426 4.640 -0.048 0.000 0.235 110 D C 1.062 177.314 176.300 -0.080 0.000 1.155 110 D CA 0.955 54.910 54.000 -0.076 0.000 0.649 110 D CB -0.442 40.341 40.800 -0.029 0.000 1.050 110 D HN 0.816 nan 8.370 nan 0.000 0.425 111 K N -2.781 117.562 120.400 -0.094 0.000 3.547 111 K HA -0.262 4.029 4.320 -0.048 0.000 0.309 111 K C 0.575 177.099 176.600 -0.127 0.000 1.324 111 K CA 1.291 57.524 56.287 -0.091 0.000 0.988 111 K CB -1.373 31.088 32.500 -0.066 0.000 1.261 111 K HN 0.597 nan 8.250 nan 0.000 0.444 112 K N 2.444 122.740 120.400 -0.172 0.000 2.368 112 K HA 0.121 4.412 4.320 -0.048 0.000 0.282 112 K C -0.433 175.980 176.600 -0.313 0.000 1.035 112 K CA 0.113 56.241 56.287 -0.266 0.000 0.973 112 K CB 0.498 32.781 32.500 -0.362 0.000 0.957 112 K HN -0.015 nan 8.250 nan 0.000 0.474 113 K N 3.603 123.819 120.400 -0.306 0.000 2.183 113 K HA 0.175 4.466 4.320 -0.048 0.000 0.274 113 K C -0.859 175.542 176.600 -0.331 0.000 1.009 113 K CA -0.557 55.562 56.287 -0.280 0.000 0.888 113 K CB 0.845 33.169 32.500 -0.293 0.000 1.078 113 K HN 0.391 nan 8.250 nan 0.000 0.459 114 Y N 0.114 120.308 120.300 -0.177 0.000 2.334 114 Y HA 0.148 4.668 4.550 -0.049 0.000 0.325 114 Y C 1.476 177.361 175.900 -0.024 0.000 1.308 114 Y CA -0.149 57.904 58.100 -0.078 0.000 1.389 114 Y CB 1.003 39.460 38.460 -0.005 0.000 1.328 114 Y HN 0.734 nan 8.280 nan 0.000 0.532 115 A N 0.997 123.944 122.820 0.211 0.000 2.015 115 A HA 0.329 4.620 4.320 -0.048 0.000 0.219 115 A C 0.813 178.539 177.584 0.236 0.000 1.163 115 A CA 1.644 53.774 52.037 0.155 0.000 0.646 115 A CB -0.547 18.525 19.000 0.119 0.000 0.806 115 A HN 0.766 nan 8.150 nan 0.000 0.448 116 A N -1.804 121.205 122.820 0.315 0.000 2.564 116 A HA 0.660 4.951 4.320 -0.048 0.000 0.291 116 A C -1.046 176.798 177.584 0.433 0.000 1.102 116 A CA -0.179 52.111 52.037 0.422 0.000 0.660 116 A CB 0.688 19.981 19.000 0.487 0.000 1.283 116 A HN 0.230 nan 8.150 nan 0.000 0.430 117 E N 0.029 120.501 120.200 0.452 0.000 2.291 117 E HA 0.499 4.820 4.350 -0.048 0.000 0.276 117 E C -2.025 174.676 176.600 0.168 0.000 0.896 117 E CA -0.645 55.926 56.400 0.285 0.000 0.774 117 E CB 1.723 31.566 29.700 0.239 0.000 1.227 117 E HN 0.772 nan 8.360 nan 0.000 0.413 118 L N 4.676 125.922 121.223 0.038 0.000 2.292 118 L HA 0.413 4.724 4.340 -0.048 0.000 0.284 118 L C -1.418 175.358 176.870 -0.156 0.000 1.065 118 L CA -0.036 54.626 54.840 -0.297 0.000 0.806 118 L CB 0.887 42.768 42.059 -0.297 0.000 1.175 118 L HN 0.627 nan 8.230 nan 0.000 0.431 119 H N 5.585 124.488 119.070 -0.278 0.000 2.638 119 H HA 0.447 4.973 4.556 -0.050 0.000 0.317 119 H C -1.013 174.182 175.328 -0.222 0.000 1.006 119 H CA -0.868 55.072 56.048 -0.181 0.000 1.222 119 H CB 1.304 30.949 29.762 -0.195 0.000 1.419 119 H HN 0.494 nan 8.280 nan 0.000 0.489 120 L N 4.635 125.886 121.223 0.047 0.000 2.255 120 L HA 0.259 4.569 4.340 -0.048 0.000 0.289 120 L C -0.406 176.406 176.870 -0.096 0.000 1.046 120 L CA -0.650 54.190 54.840 -0.001 0.000 0.816 120 L CB 1.050 43.159 42.059 0.084 0.000 1.197 120 L HN 0.359 nan 8.230 nan 0.000 0.427 121 V N 2.931 122.747 119.914 -0.164 0.000 2.394 121 V HA 0.396 4.487 4.120 -0.048 0.000 0.282 121 V C -0.534 175.448 176.094 -0.188 0.000 1.031 121 V CA -0.645 61.628 62.300 -0.044 0.000 0.881 121 V CB 1.004 32.914 31.823 0.145 0.000 0.982 121 V HN 0.648 nan 8.190 nan 0.000 0.451 122 H N 3.280 122.446 119.070 0.160 0.000 2.768 122 H HA 0.625 5.154 4.556 -0.046 0.000 0.371 122 H C -0.822 174.729 175.328 0.373 0.000 1.151 122 H CA -0.691 55.468 56.048 0.185 0.000 1.165 122 H CB 1.573 31.392 29.762 0.096 0.000 1.722 122 H HN 0.788 nan 8.280 nan 0.000 0.543 123 W N 1.323 122.849 121.300 0.377 0.000 2.689 123 W HA 0.448 5.079 4.660 -0.049 0.000 0.340 123 W C -0.721 175.821 176.519 0.038 0.000 1.060 123 W CA -0.899 56.603 57.345 0.260 0.000 1.218 123 W CB 0.983 30.605 29.460 0.270 0.000 1.410 123 W HN 0.457 nan 8.180 nan 0.000 0.528 124 N N 2.970 121.657 118.700 -0.020 0.000 2.431 124 N HA 0.016 4.727 4.740 -0.048 0.000 0.265 124 N C 0.544 175.931 175.510 -0.206 0.000 1.184 124 N CA 0.480 53.144 53.050 -0.643 0.000 0.943 124 N CB 0.948 39.060 38.487 -0.626 0.000 1.080 124 N HN 0.536 nan 8.380 nan 0.000 0.477 128 Y N 1.592 121.937 120.300 0.075 0.000 2.458 128 Y HA 0.375 4.896 4.550 -0.049 0.000 0.256 128 Y C 1.775 177.722 175.900 0.077 0.000 1.159 128 Y CA 0.427 58.562 58.100 0.059 0.000 1.261 128 Y CB 1.100 39.573 38.460 0.022 0.000 1.119 128 Y HN 0.451 nan 8.280 nan 0.000 0.524 129 G N 0.727 109.703 108.800 0.293 0.000 2.550 129 G HA2 -0.340 3.591 3.960 -0.048 0.000 0.233 129 G HA3 -0.340 3.591 3.960 -0.048 0.000 0.233 129 G C -0.074 174.845 174.900 0.033 0.000 1.170 129 G CA 0.646 45.877 45.100 0.217 0.000 0.693 129 G HN 0.523 nan 8.290 nan 0.000 0.512 130 D N -2.078 118.139 120.400 -0.305 0.000 2.599 130 D HA 0.562 5.173 4.640 -0.048 0.000 0.252 130 D C 0.505 176.295 176.300 -0.850 0.000 1.232 130 D CA -0.315 53.200 54.000 -0.809 0.000 0.819 130 D CB 0.072 40.659 40.800 -0.355 0.000 1.401 130 D HN 0.251 nan 8.370 nan 0.000 0.429 131 F N 1.152 120.398 119.950 -1.175 0.000 2.134 131 F HA 0.076 4.576 4.527 -0.045 0.000 0.299 131 F C 2.171 177.784 175.800 -0.311 0.000 1.097 131 F CA 2.366 59.926 58.000 -0.734 0.000 1.264 131 F CB -0.391 38.257 39.000 -0.585 0.000 1.001 131 F HN 0.535 nan 8.300 nan 0.000 0.479 132 G N -0.189 108.521 108.800 -0.150 0.000 2.442 132 G HA2 -0.366 3.565 3.960 -0.048 0.000 0.219 132 G HA3 -0.366 3.565 3.960 -0.048 0.000 0.219 132 G C 1.607 176.388 174.900 -0.198 0.000 1.141 132 G CA 1.186 46.206 45.100 -0.132 0.000 0.763 132 G HN 0.373 nan 8.290 nan 0.000 0.554 133 K N 0.831 121.116 120.400 -0.191 0.000 2.167 133 K HA 0.330 4.621 4.320 -0.048 0.000 0.203 133 K C 2.624 179.080 176.600 -0.240 0.000 1.052 133 K CA 1.267 57.453 56.287 -0.168 0.000 0.956 133 K CB -0.453 31.997 32.500 -0.083 0.000 0.735 133 K HN 0.131 nan 8.250 nan 0.000 0.451 134 A N 0.626 123.313 122.820 -0.222 0.000 1.933 134 A HA -0.110 4.181 4.320 -0.048 0.000 0.218 134 A C 2.099 179.497 177.584 -0.311 0.000 1.175 134 A CA 1.831 53.761 52.037 -0.180 0.000 0.628 134 A CB -0.983 18.033 19.000 0.027 0.000 0.814 134 A HN 0.288 nan 8.150 nan 0.000 0.444 135 V N -2.664 116.995 119.914 -0.425 0.000 3.305 135 V HA -0.113 3.977 4.120 -0.048 0.000 0.269 135 V C 1.430 177.382 176.094 -0.237 0.000 1.157 135 V CA 1.707 63.789 62.300 -0.362 0.000 1.157 135 V CB -1.024 30.541 31.823 -0.430 0.000 0.772 135 V HN 0.621 nan 8.190 nan 0.000 0.498 136 Q N 0.258 119.910 119.800 -0.246 0.000 2.320 136 Q HA 0.217 4.528 4.340 -0.048 0.000 0.201 136 Q C -0.140 175.721 176.000 -0.231 0.000 0.910 136 Q CA 0.061 55.746 55.803 -0.197 0.000 0.946 136 Q CB 0.295 28.930 28.738 -0.172 0.000 1.062 136 Q HN 0.654 nan 8.270 nan 0.000 0.503 137 Q N -0.243 119.379 119.800 -0.297 0.000 2.365 137 Q HA 0.244 4.555 4.340 -0.048 0.000 0.269 137 Q C -2.039 173.875 176.000 -0.144 0.000 1.061 137 Q CA -2.332 53.276 55.803 -0.324 0.000 0.816 137 Q CB 1.186 29.475 28.738 -0.749 0.000 1.325 137 Q HN -0.117 nan 8.270 nan 0.000 0.446 138 P HA -0.095 nan 4.420 nan 0.000 0.223 138 P C 0.077 177.404 177.300 0.045 0.000 1.151 138 P CA 1.160 64.260 63.100 -0.001 0.000 0.787 138 P CB 0.338 32.049 31.700 0.017 0.000 0.788 139 D N -1.812 118.647 120.400 0.099 0.000 2.670 139 D HA 0.157 4.768 4.640 -0.048 0.000 0.255 139 D C 1.457 177.945 176.300 0.313 0.000 1.286 139 D CA -0.482 53.637 54.000 0.197 0.000 0.830 139 D CB -0.825 40.110 40.800 0.225 0.000 1.065 139 D HN 0.006 nan 8.370 nan 0.000 0.486 140 G N 0.173 109.081 108.800 0.180 0.000 2.430 140 G HA2 0.126 4.057 3.960 -0.048 0.000 0.216 140 G HA3 0.126 4.057 3.960 -0.048 0.000 0.216 140 G C 0.621 175.693 174.900 0.287 0.000 1.146 140 G CA 0.284 45.502 45.100 0.198 0.000 0.793 140 G HN 0.295 nan 8.290 nan 0.000 0.537 141 L N -0.263 121.111 121.223 0.251 0.000 2.354 141 L HA 0.746 5.057 4.340 -0.048 0.000 0.264 141 L C -0.665 176.272 176.870 0.112 0.000 1.008 141 L CA -1.155 53.837 54.840 0.254 0.000 0.819 141 L CB 2.467 44.572 42.059 0.076 0.000 1.339 141 L HN 0.033 nan 8.230 nan 0.000 0.420 142 A N 1.924 124.745 122.820 0.002 0.000 2.353 142 A HA 0.749 5.040 4.320 -0.048 0.000 0.299 142 A C -1.097 176.354 177.584 -0.222 0.000 1.089 142 A CA -0.449 51.367 52.037 -0.369 0.000 0.736 142 A CB 1.568 20.088 19.000 -0.801 0.000 1.195 142 A HN 0.340 nan 8.150 nan 0.000 0.447 143 V N 3.340 122.950 119.914 -0.507 0.000 2.384 143 V HA 0.364 4.455 4.120 -0.048 0.000 0.287 143 V C -0.498 175.400 176.094 -0.327 0.000 1.020 143 V CA -0.523 61.478 62.300 -0.497 0.000 0.850 143 V CB 1.362 32.511 31.823 -1.123 0.000 0.987 143 V HN 0.808 nan 8.190 nan 0.000 0.436 144 L N 5.355 126.552 121.223 -0.043 0.000 2.261 144 L HA 0.755 5.066 4.340 -0.048 0.000 0.289 144 L C 0.604 177.546 176.870 0.121 0.000 1.059 144 L CA 0.437 55.287 54.840 0.017 0.000 0.816 144 L CB 0.594 42.685 42.059 0.054 0.000 1.191 144 L HN 0.709 nan 8.230 nan 0.000 0.431 145 G N 6.363 115.267 108.800 0.173 0.000 2.343 145 G HA2 0.644 4.575 3.960 -0.048 0.000 0.319 145 G HA3 0.644 4.575 3.960 -0.048 0.000 0.319 145 G C -0.920 173.940 174.900 -0.067 0.000 1.126 145 G CA -0.449 44.784 45.100 0.221 0.000 0.889 145 G HN 0.591 nan 8.290 nan 0.000 0.457 146 I N 1.588 122.089 120.570 -0.115 0.000 2.499 146 I HA 0.293 4.434 4.170 -0.048 0.000 0.288 146 I C -0.847 175.162 176.117 -0.180 0.000 1.048 146 I CA -0.660 60.538 61.300 -0.169 0.000 1.062 146 I CB 2.101 40.076 38.000 -0.042 0.000 1.238 146 I HN 0.248 nan 8.210 nan 0.000 0.426 147 F N 5.873 125.787 119.950 -0.059 0.000 2.418 147 F HA 0.374 4.872 4.527 -0.049 0.000 0.341 147 F C -0.020 175.707 175.800 -0.123 0.000 1.120 147 F CA -0.352 57.519 58.000 -0.215 0.000 1.232 147 F CB 0.547 39.029 39.000 -0.864 0.000 1.175 147 F HN 0.152 nan 8.300 nan 0.000 0.569 148 L N 3.284 124.636 121.223 0.215 0.000 2.333 148 L HA 0.439 4.750 4.340 -0.048 0.000 0.280 148 L C -0.282 176.735 176.870 0.245 0.000 1.004 148 L CA -0.719 54.240 54.840 0.199 0.000 0.820 148 L CB 1.659 43.850 42.059 0.220 0.000 1.247 148 L HN 0.598 nan 8.230 nan 0.000 0.416 149 K N 1.943 122.469 120.400 0.209 0.000 2.281 149 K HA 0.801 5.092 4.320 -0.048 0.000 0.242 149 K C -1.195 175.464 176.600 0.098 0.000 0.971 149 K CA -0.897 55.519 56.287 0.215 0.000 0.834 149 K CB 2.024 34.678 32.500 0.257 0.000 1.181 149 K HN 0.175 nan 8.250 nan 0.000 0.435 150 V N 1.927 121.879 119.914 0.063 0.000 2.406 150 V HA 0.488 4.579 4.120 -0.048 0.000 0.272 150 V C 0.497 176.601 176.094 0.017 0.000 1.043 150 V CA 0.635 62.945 62.300 0.016 0.000 0.915 150 V CB 0.342 32.164 31.823 -0.001 0.000 0.988 150 V HN 1.106 nan 8.190 nan 0.000 0.466 151 G N 3.587 112.391 108.800 0.007 0.000 3.074 151 G HA2 0.200 4.131 3.960 -0.048 0.000 0.127 151 G HA3 0.200 4.131 3.960 -0.048 0.000 0.127 151 G C -0.214 174.687 174.900 0.001 0.000 1.216 151 G CA -0.140 44.965 45.100 0.008 0.000 1.390 151 G HN 0.525 nan 8.290 nan 0.000 0.676 152 S N 0.944 116.648 115.700 0.007 0.000 2.579 152 S HA 0.561 5.002 4.470 -0.048 0.000 0.275 152 S C 0.731 175.331 174.600 0.001 0.000 1.345 152 S CA 0.211 58.413 58.200 0.004 0.000 1.031 152 S CB 1.182 64.388 63.200 0.009 0.000 0.892 152 S HN 1.178 nan 8.310 nan 0.000 0.529 153 A N 1.986 124.805 122.820 -0.002 0.000 2.483 153 A HA 0.326 4.617 4.320 -0.048 0.000 0.238 153 A C 0.237 177.830 177.584 0.014 0.000 1.070 153 A CA -0.102 51.933 52.037 -0.003 0.000 0.770 153 A CB -0.003 18.995 19.000 -0.003 0.000 1.008 153 A HN 0.591 nan 8.150 nan 0.000 0.497 154 K N 2.876 123.289 120.400 0.023 0.000 2.266 154 K HA 0.419 4.710 4.320 -0.048 0.000 0.274 154 K C -2.188 174.453 176.600 0.068 0.000 1.090 154 K CA -2.109 54.209 56.287 0.051 0.000 0.925 154 K CB 0.931 33.475 32.500 0.073 0.000 1.225 154 K HN 0.304 nan 8.250 nan 0.000 0.458 155 P HA -0.088 nan 4.420 nan 0.000 0.216 155 P C 0.919 178.286 177.300 0.110 0.000 1.150 155 P CA 1.006 64.147 63.100 0.069 0.000 0.837 155 P CB 0.258 31.987 31.700 0.047 0.000 0.786 156 G N -0.510 108.362 108.800 0.119 0.000 2.559 156 G HA2 -0.194 3.737 3.960 -0.048 0.000 0.216 156 G HA3 -0.194 3.737 3.960 -0.048 0.000 0.216 156 G C 1.297 176.406 174.900 0.349 0.000 1.126 156 G CA 0.195 45.395 45.100 0.168 0.000 0.778 156 G HN 0.238 nan 8.290 nan 0.000 0.543 157 L N -0.220 121.179 121.223 0.294 0.000 2.446 157 L HA 0.271 4.582 4.340 -0.048 0.000 0.219 157 L C 2.503 179.538 176.870 0.274 0.000 1.116 157 L CA 1.128 56.169 54.840 0.335 0.000 0.844 157 L CB -0.009 42.181 42.059 0.219 0.000 0.970 157 L HN 0.209 nan 8.230 nan 0.000 0.457 158 Q N 0.041 119.968 119.800 0.212 0.000 2.170 158 Q HA -0.194 4.117 4.340 -0.048 0.000 0.203 158 Q C 2.069 178.175 176.000 0.176 0.000 0.976 158 Q CA 1.712 57.600 55.803 0.143 0.000 0.858 158 Q CB -0.047 28.747 28.738 0.093 0.000 0.907 158 Q HN 0.437 nan 8.270 nan 0.000 0.433 159 K N -0.924 119.644 120.400 0.279 0.000 2.147 159 K HA -0.091 4.200 4.320 -0.048 0.000 0.205 159 K C 1.918 178.716 176.600 0.330 0.000 1.049 159 K CA 1.271 57.740 56.287 0.304 0.000 0.936 159 K CB -0.017 32.710 32.500 0.378 0.000 0.722 159 K HN 0.089 nan 8.250 nan 0.000 0.446 160 V N 0.890 120.958 119.914 0.257 0.000 2.261 160 V HA -0.224 3.867 4.120 -0.048 0.000 0.246 160 V C 2.266 178.276 176.094 -0.139 0.000 1.047 160 V CA 1.503 63.779 62.300 -0.040 0.000 1.015 160 V CB -0.342 31.497 31.823 0.027 0.000 0.642 160 V HN 0.067 nan 8.190 nan 0.000 0.446 161 V N 0.350 120.255 119.914 -0.014 0.000 2.392 161 V HA -0.265 3.826 4.120 -0.048 0.000 0.249 161 V C 2.241 178.288 176.094 -0.078 0.000 1.059 161 V CA 2.162 64.429 62.300 -0.055 0.000 1.051 161 V CB -0.721 31.098 31.823 -0.007 0.000 0.658 161 V HN 0.590 nan 8.190 nan 0.000 0.455 162 D N -0.612 119.780 120.400 -0.014 0.000 2.219 162 D HA -0.108 4.503 4.640 -0.048 0.000 0.205 162 D C 1.930 178.209 176.300 -0.035 0.000 0.970 162 D CA 1.093 55.089 54.000 -0.006 0.000 0.851 162 D CB 0.022 40.849 40.800 0.044 0.000 0.943 162 D HN 0.385 nan 8.370 nan 0.000 0.488 163 V N 0.641 120.515 119.914 -0.067 0.000 3.506 163 V HA 0.009 4.100 4.120 -0.048 0.000 0.263 163 V C 2.069 178.036 176.094 -0.211 0.000 1.203 163 V CA 0.302 62.540 62.300 -0.104 0.000 1.133 163 V CB -0.119 31.662 31.823 -0.069 0.000 0.802 163 V HN 0.126 nan 8.190 nan 0.000 0.459 164 L N 0.147 121.201 121.223 -0.282 0.000 2.191 164 L HA -0.140 4.171 4.340 -0.048 0.000 0.212 164 L C 2.214 178.965 176.870 -0.198 0.000 1.103 164 L CA 1.578 56.216 54.840 -0.337 0.000 0.769 164 L CB -0.794 41.027 42.059 -0.396 0.000 0.908 164 L HN 0.384 nan 8.230 nan 0.000 0.438 165 D N -0.288 120.032 120.400 -0.134 0.000 2.228 165 D HA -0.192 4.419 4.640 -0.048 0.000 0.203 165 D C 2.168 178.421 176.300 -0.079 0.000 0.988 165 D CA 1.674 55.622 54.000 -0.087 0.000 0.864 165 D CB -0.293 40.471 40.800 -0.061 0.000 0.928 165 D HN 0.423 nan 8.370 nan 0.000 0.469 166 S N -0.114 115.531 115.700 -0.091 0.000 2.548 166 S HA 0.069 4.510 4.470 -0.048 0.000 0.215 166 S C 1.282 175.832 174.600 -0.083 0.000 0.976 166 S CA -0.474 57.683 58.200 -0.073 0.000 0.908 166 S CB -0.561 62.602 63.200 -0.060 0.000 0.781 166 S HN 0.470 nan 8.310 nan 0.000 0.519 167 I N -2.094 118.408 120.570 -0.113 0.000 2.979 167 I HA 0.515 4.656 4.170 -0.048 0.000 0.337 167 I C 0.939 177.004 176.117 -0.085 0.000 1.453 167 I CA -0.752 60.485 61.300 -0.104 0.000 0.891 167 I CB 0.524 38.440 38.000 -0.140 0.000 1.887 167 I HN -0.052 nan 8.210 nan 0.000 0.546 168 K N 1.677 122.038 120.400 -0.065 0.000 2.097 168 K HA -0.044 4.247 4.320 -0.048 0.000 0.206 168 K C 0.739 177.325 176.600 -0.023 0.000 1.049 168 K CA 1.869 58.127 56.287 -0.047 0.000 0.933 168 K CB 0.106 32.585 32.500 -0.035 0.000 0.717 168 K HN 0.702 nan 8.250 nan 0.000 0.442 169 T N -1.469 113.074 114.554 -0.019 0.000 2.940 169 T HA 0.232 4.553 4.350 -0.048 0.000 0.288 169 T C -0.629 174.065 174.700 -0.010 0.000 1.033 169 T CA -1.092 61.005 62.100 -0.006 0.000 1.033 169 T CB 1.851 70.716 68.868 -0.004 0.000 1.079 169 T HN 0.080 nan 8.240 nan 0.000 0.496 170 K N 0.378 120.775 120.400 -0.007 0.000 2.491 170 K HA 0.270 4.561 4.320 -0.048 0.000 0.279 170 K C 1.393 177.973 176.600 -0.034 0.000 1.026 170 K CA 1.362 57.632 56.287 -0.028 0.000 1.070 170 K CB -0.747 31.726 32.500 -0.046 0.000 0.887 170 K HN 1.142 nan 8.250 nan 0.000 0.481 171 G N 3.232 112.009 108.800 -0.038 0.000 2.213 171 G HA2 -0.251 3.680 3.960 -0.048 0.000 0.236 171 G HA3 -0.251 3.680 3.960 -0.048 0.000 0.236 171 G C -0.203 174.678 174.900 -0.032 0.000 0.991 171 G CA 0.014 45.093 45.100 -0.036 0.000 0.629 171 G HN 0.599 nan 8.290 nan 0.000 0.517 172 K N 1.288 121.669 120.400 -0.032 0.000 2.218 172 K HA 0.556 4.847 4.320 -0.048 0.000 0.276 172 K C 0.410 176.983 176.600 -0.045 0.000 1.022 172 K CA 0.544 56.809 56.287 -0.037 0.000 0.946 172 K CB 1.214 33.690 32.500 -0.040 0.000 1.000 172 K HN 0.520 nan 8.250 nan 0.000 0.468 173 S N 0.182 115.854 115.700 -0.047 0.000 2.661 173 S HA 0.851 5.292 4.470 -0.048 0.000 0.285 173 S C -1.262 173.307 174.600 -0.052 0.000 1.138 173 S CA -1.020 57.147 58.200 -0.056 0.000 0.855 173 S CB 2.150 65.323 63.200 -0.046 0.000 1.136 173 S HN 0.644 nan 8.310 nan 0.000 0.484 174 A N 0.799 123.586 122.820 -0.055 0.000 2.549 174 A HA 0.667 4.958 4.320 -0.048 0.000 0.297 174 A C -1.298 176.295 177.584 0.013 0.000 1.061 174 A CA -0.820 51.202 52.037 -0.025 0.000 0.690 174 A CB 0.906 19.886 19.000 -0.033 0.000 1.287 174 A HN 0.794 nan 8.150 nan 0.000 0.402 175 D N 0.287 120.706 120.400 0.032 0.000 2.472 175 D HA 0.257 4.868 4.640 -0.048 0.000 0.237 175 D C -1.052 175.340 176.300 0.152 0.000 1.141 175 D CA 1.479 55.510 54.000 0.053 0.000 0.875 175 D CB 0.484 41.298 40.800 0.024 0.000 1.192 175 D HN 0.362 nan 8.370 nan 0.000 0.450 176 F N 1.513 121.412 119.950 -0.085 0.000 2.824 176 F HA 0.058 4.563 4.527 -0.037 0.000 0.368 176 F C -0.125 175.633 175.800 -0.070 0.000 1.398 176 F CA -0.493 57.453 58.000 -0.090 0.000 1.142 176 F CB 0.381 39.289 39.000 -0.153 0.000 1.997 176 F HN 0.094 nan 8.300 nan 0.000 0.598 177 T N -1.439 113.012 114.554 -0.172 0.000 2.918 177 T HA 0.303 4.624 4.350 -0.048 0.000 0.283 177 T C 0.581 175.176 174.700 -0.175 0.000 1.001 177 T CA -0.416 61.601 62.100 -0.137 0.000 1.041 177 T CB 1.282 70.108 68.868 -0.071 0.000 1.028 177 T HN 0.406 nan 8.240 nan 0.000 0.511 178 N N -0.708 117.940 118.700 -0.085 0.000 2.741 178 N HA -0.177 4.534 4.740 -0.048 0.000 0.250 178 N C -0.859 174.622 175.510 -0.049 0.000 1.115 178 N CA 0.411 53.429 53.050 -0.053 0.000 0.724 178 N CB -1.472 36.980 38.487 -0.058 0.000 1.090 178 N HN 0.729 nan 8.380 nan 0.000 0.558 179 F N 1.997 121.843 119.950 -0.174 0.000 2.420 179 F HA 0.276 4.779 4.527 -0.040 0.000 0.352 179 F C 0.484 176.367 175.800 0.139 0.000 1.108 179 F CA -0.828 57.125 58.000 -0.078 0.000 1.162 179 F CB 0.730 39.656 39.000 -0.122 0.000 1.118 179 F HN -0.120 nan 8.300 nan 0.000 0.510 180 D N 8.706 128.648 120.400 -0.763 0.000 2.396 180 D HA 0.264 4.875 4.640 -0.048 0.000 0.225 180 D C -1.774 174.231 176.300 -0.491 0.000 1.121 180 D CA -2.524 51.235 54.000 -0.402 0.000 0.853 180 D CB 1.506 42.147 40.800 -0.265 0.000 1.043 180 D HN 0.283 nan 8.370 nan 0.000 0.500 181 P HA -0.059 nan 4.420 nan 0.000 0.230 181 P C 0.992 178.346 177.300 0.090 0.000 1.158 181 P CA 0.360 63.539 63.100 0.131 0.000 0.769 181 P CB 0.400 32.163 31.700 0.105 0.000 0.807 182 R N -0.108 120.453 120.500 0.101 0.000 2.193 182 R HA -0.015 4.296 4.340 -0.048 0.000 0.229 182 R C 2.424 178.740 176.300 0.027 0.000 1.110 182 R CA 1.221 57.381 56.100 0.101 0.000 0.988 182 R CB -1.032 29.310 30.300 0.070 0.000 0.871 182 R HN 0.233 nan 8.270 nan 0.000 0.458 183 G N 0.388 109.174 108.800 -0.023 0.000 2.776 183 G HA2 -0.106 3.825 3.960 -0.048 0.000 0.209 183 G HA3 -0.106 3.825 3.960 -0.048 0.000 0.209 183 G C 1.116 176.058 174.900 0.071 0.000 1.145 183 G CA 0.161 45.264 45.100 0.004 0.000 0.791 183 G HN 0.191 nan 8.290 nan 0.000 0.530 184 L N -0.034 121.235 121.223 0.077 0.000 2.693 184 L HA 0.391 4.702 4.340 -0.048 0.000 0.235 184 L C 0.443 177.345 176.870 0.053 0.000 1.127 184 L CA -0.206 54.688 54.840 0.089 0.000 0.914 184 L CB 0.120 42.202 42.059 0.038 0.000 1.193 184 L HN 0.061 nan 8.230 nan 0.000 0.502 185 L N 1.143 122.388 121.223 0.037 0.000 2.379 185 L HA 0.420 4.731 4.340 -0.048 0.000 0.269 185 L C -1.939 174.938 176.870 0.011 0.000 1.084 185 L CA -1.835 53.014 54.840 0.015 0.000 0.802 185 L CB 0.659 42.715 42.059 -0.004 0.000 1.175 185 L HN -0.163 nan 8.230 nan 0.000 0.448 186 P HA 0.167 nan 4.420 nan 0.000 0.279 186 P C -0.075 177.212 177.300 -0.021 0.000 1.282 186 P CA -0.433 62.663 63.100 -0.005 0.000 0.788 186 P CB 1.049 32.743 31.700 -0.010 0.000 1.139 187 E N -0.646 119.539 120.200 -0.025 0.000 2.047 187 E HA -0.063 4.258 4.350 -0.048 0.000 0.191 187 E C 0.846 177.417 176.600 -0.048 0.000 0.987 187 E CA 1.041 57.421 56.400 -0.034 0.000 0.799 187 E CB -0.220 29.461 29.700 -0.032 0.000 0.752 187 E HN 0.317 nan 8.360 nan 0.000 0.449 188 S N -0.137 115.525 115.700 -0.063 0.000 2.562 188 S HA 0.216 4.657 4.470 -0.048 0.000 0.275 188 S C 0.494 175.048 174.600 -0.076 0.000 1.281 188 S CA -0.505 57.645 58.200 -0.084 0.000 1.045 188 S CB 0.628 63.749 63.200 -0.131 0.000 0.962 188 S HN 0.148 nan 8.310 nan 0.000 0.503 189 L N 2.743 123.932 121.223 -0.057 0.000 2.700 189 L HA 0.267 4.578 4.340 -0.048 0.000 0.234 189 L C -0.113 176.789 176.870 0.053 0.000 1.156 189 L CA -0.277 54.556 54.840 -0.010 0.000 0.946 189 L CB -0.157 41.901 42.059 -0.002 0.000 1.216 189 L HN 0.528 nan 8.230 nan 0.000 0.493 190 D N 1.542 121.896 120.400 -0.076 0.000 2.533 190 D HA 0.091 4.702 4.640 -0.048 0.000 0.236 190 D C -0.417 175.782 176.300 -0.167 0.000 1.137 190 D CA 0.942 54.819 54.000 -0.205 0.000 0.867 190 D CB 0.369 40.816 40.800 -0.589 0.000 1.170 190 D HN 0.165 nan 8.370 nan 0.000 0.474 191 Y N -0.626 119.608 120.300 -0.110 0.000 2.625 191 Y HA 0.633 5.154 4.550 -0.048 0.000 0.338 191 Y C -1.455 174.425 175.900 -0.032 0.000 1.123 191 Y CA -1.484 56.561 58.100 -0.092 0.000 1.046 191 Y CB 1.001 39.459 38.460 -0.002 0.000 1.299 191 Y HN 0.214 nan 8.280 nan 0.000 0.464 192 W N 0.954 122.518 121.300 0.441 0.000 2.627 192 W HA 0.639 5.269 4.660 -0.050 0.000 0.339 192 W C -0.716 176.063 176.519 0.434 0.000 1.058 192 W CA -0.772 56.776 57.345 0.339 0.000 1.223 192 W CB 2.268 31.893 29.460 0.275 0.000 1.389 192 W HN 0.731 nan 8.180 nan 0.000 0.541 193 T N 2.264 117.176 114.554 0.596 0.000 2.916 193 T HA 0.657 4.978 4.350 -0.048 0.000 0.305 193 T C -1.703 173.259 174.700 0.436 0.000 1.119 193 T CA -0.229 62.138 62.100 0.445 0.000 1.008 193 T CB 1.403 70.481 68.868 0.350 0.000 1.129 193 T HN 0.336 nan 8.240 nan 0.000 0.480 194 Y N 1.825 122.264 120.300 0.231 0.000 2.641 194 Y HA 0.771 5.291 4.550 -0.049 0.000 0.333 194 Y C -3.273 172.758 175.900 0.218 0.000 1.174 194 Y CA -2.535 55.679 58.100 0.191 0.000 1.057 194 Y CB 0.628 39.187 38.460 0.164 0.000 1.322 194 Y HN 0.399 nan 8.280 nan 0.000 0.457 195 P HA 0.510 nan 4.420 nan 0.000 0.287 195 P C -0.462 176.921 177.300 0.139 0.000 1.281 195 P CA 0.407 63.540 63.100 0.055 0.000 0.781 195 P CB 1.860 33.628 31.700 0.114 0.000 0.903 196 G N 1.790 110.671 108.800 0.135 0.000 3.039 196 G HA2 0.642 4.573 3.960 -0.048 0.000 0.202 196 G HA3 0.642 4.573 3.960 -0.048 0.000 0.202 196 G C -0.991 174.084 174.900 0.291 0.000 1.151 196 G CA -0.347 44.947 45.100 0.323 0.000 0.836 196 G HN 0.648 nan 8.290 nan 0.000 0.598 197 S N -1.329 114.621 115.700 0.416 0.000 2.697 197 S HA 0.707 5.148 4.470 -0.048 0.000 0.289 197 S C -0.486 174.343 174.600 0.382 0.000 1.149 197 S CA -0.760 57.608 58.200 0.279 0.000 0.850 197 S CB 1.106 64.415 63.200 0.182 0.000 1.151 197 S HN 0.648 nan 8.310 nan 0.000 0.491 198 L N 1.620 122.963 121.223 0.199 0.000 2.483 198 L HA 0.214 4.525 4.340 -0.048 0.000 0.276 198 L C 1.776 178.761 176.870 0.192 0.000 1.213 198 L CA 0.162 55.121 54.840 0.198 0.000 0.843 198 L CB 0.368 42.458 42.059 0.051 0.000 1.107 198 L HN 1.091 nan 8.230 nan 0.000 0.487 199 T N -3.319 111.388 114.554 0.255 0.000 3.086 199 T HA 0.070 4.391 4.350 -0.048 0.000 0.250 199 T C 0.555 175.332 174.700 0.129 0.000 1.074 199 T CA 0.145 62.368 62.100 0.204 0.000 0.988 199 T CB -0.239 68.754 68.868 0.209 0.000 0.988 199 T HN 0.748 nan 8.240 nan 0.000 0.530 200 T N -1.082 113.394 114.554 -0.131 0.000 2.916 200 T HA 0.640 4.961 4.350 -0.048 0.000 0.292 200 T C -3.360 170.680 174.700 -1.099 0.000 1.055 200 T CA -2.509 59.136 62.100 -0.759 0.000 1.009 200 T CB 1.628 70.122 68.868 -0.623 0.000 1.118 200 T HN -0.227 nan 8.240 nan 0.000 0.497 201 P HA 0.098 nan 4.420 nan 0.000 0.263 201 P C -1.752 174.852 177.300 -1.161 0.000 1.175 201 P CA -0.864 61.029 63.100 -2.011 0.000 0.761 201 P CB 0.105 29.761 31.700 -3.406 0.000 0.794 202 P HA 0.091 nan 4.420 nan 0.000 0.253 202 P C 0.218 177.311 177.300 -0.345 0.000 1.260 202 P CA 0.226 62.986 63.100 -0.567 0.000 0.800 202 P CB 0.029 31.662 31.700 -0.111 0.000 1.162 203 L N -2.899 118.114 121.223 -0.350 0.000 4.089 203 L HA -0.201 4.110 4.340 -0.048 0.000 0.408 203 L C 0.319 177.166 176.870 -0.039 0.000 1.184 203 L CA 0.052 54.797 54.840 -0.159 0.000 0.947 203 L CB -2.291 39.691 42.059 -0.127 0.000 2.066 203 L HN 0.074 nan 8.230 nan 0.000 0.851 204 L N 0.654 121.850 121.223 -0.044 0.000 2.456 204 L HA 0.111 4.422 4.340 -0.048 0.000 0.272 204 L C 1.258 178.137 176.870 0.014 0.000 1.189 204 L CA 0.471 55.301 54.840 -0.016 0.000 0.846 204 L CB 0.453 42.485 42.059 -0.045 0.000 1.111 204 L HN 0.154 nan 8.230 nan 0.000 0.475 208 T N 3.895 118.290 114.554 -0.264 0.000 2.727 208 T HA 0.346 4.667 4.350 -0.048 0.000 0.298 208 T C -0.470 173.971 174.700 -0.431 0.000 0.942 208 T CA 0.109 62.047 62.100 -0.271 0.000 0.997 208 T CB 0.205 68.930 68.868 -0.237 0.000 0.917 208 T HN 0.501 nan 8.240 nan 0.000 0.487 209 W N 3.502 124.579 121.300 -0.372 0.000 2.315 209 W HA 0.562 5.190 4.660 -0.053 0.000 0.316 209 W C 0.012 176.396 176.519 -0.226 0.000 1.211 209 W CA -0.763 56.373 57.345 -0.348 0.000 1.201 209 W CB 0.577 29.678 29.460 -0.597 0.000 1.184 209 W HN 0.456 nan 8.180 nan 0.000 0.544 210 I N 4.558 125.151 120.570 0.039 0.000 2.448 210 I HA 0.215 4.356 4.170 -0.048 0.000 0.281 210 I C -0.878 175.304 176.117 0.108 0.000 1.027 210 I CA -0.879 60.415 61.300 -0.010 0.000 1.111 210 I CB 1.004 38.817 38.000 -0.312 0.000 1.236 210 I HN -0.086 nan 8.210 nan 0.000 0.452 211 V N 7.001 127.061 119.914 0.243 0.000 2.357 211 V HA 0.376 4.467 4.120 -0.048 0.000 0.284 211 V C 0.357 176.610 176.094 0.265 0.000 1.018 211 V CA -0.605 61.806 62.300 0.186 0.000 0.841 211 V CB 1.631 33.541 31.823 0.145 0.000 0.991 211 V HN 0.503 nan 8.190 nan 0.000 0.437 212 L N 4.141 125.419 121.223 0.091 0.000 2.456 212 L HA 0.242 4.553 4.340 -0.048 0.000 0.272 212 L C 1.655 178.577 176.870 0.087 0.000 1.189 212 L CA 0.019 54.893 54.840 0.057 0.000 0.846 212 L CB 0.505 42.560 42.059 -0.006 0.000 1.111 212 L HN 0.702 nan 8.230 nan 0.000 0.475 213 K N 2.063 122.357 120.400 -0.177 0.000 2.103 213 K HA -0.065 4.226 4.320 -0.048 0.000 0.204 213 K C 0.690 177.294 176.600 0.007 0.000 1.052 213 K CA 0.771 56.910 56.287 -0.247 0.000 0.945 213 K CB 0.253 32.236 32.500 -0.861 0.000 0.722 213 K HN 0.605 nan 8.250 nan 0.000 0.443 214 E N 2.461 122.624 120.200 -0.061 0.000 2.194 214 E HA 0.140 4.461 4.350 -0.048 0.000 0.284 214 E C -2.358 174.266 176.600 0.040 0.000 1.035 214 E CA -2.744 53.645 56.400 -0.017 0.000 0.836 214 E CB 0.916 30.579 29.700 -0.060 0.000 1.070 214 E HN 0.133 nan 8.360 nan 0.000 0.401 215 P HA 0.097 nan 4.420 nan 0.000 0.274 215 P C -0.154 177.176 177.300 0.050 0.000 1.237 215 P CA -0.172 62.950 63.100 0.037 0.000 0.793 215 P CB 0.682 32.380 31.700 -0.003 0.000 0.977 216 I N -2.128 118.480 120.570 0.062 0.000 2.566 216 I HA 0.461 4.602 4.170 -0.048 0.000 0.303 216 I C -0.189 175.975 176.117 0.079 0.000 0.983 216 I CA -0.600 60.741 61.300 0.068 0.000 1.235 216 I CB 1.303 39.352 38.000 0.080 0.000 1.386 216 I HN 0.062 nan 8.210 nan 0.000 0.494 217 S N 4.286 120.024 115.700 0.063 0.000 2.480 217 S HA 0.605 5.046 4.470 -0.048 0.000 0.286 217 S C -0.149 174.472 174.600 0.035 0.000 1.180 217 S CA -0.691 57.541 58.200 0.053 0.000 1.075 217 S CB 1.520 64.745 63.200 0.041 0.000 0.996 217 S HN 0.640 nan 8.310 nan 0.000 0.487 218 V N 0.988 120.909 119.914 0.011 0.000 2.960 218 V HA 0.885 4.976 4.120 -0.048 0.000 0.315 218 V C 0.099 176.160 176.094 -0.055 0.000 1.087 218 V CA -1.094 61.184 62.300 -0.036 0.000 0.982 218 V CB 1.644 33.407 31.823 -0.101 0.000 1.039 218 V HN 0.836 nan 8.190 nan 0.000 0.437 219 S N 1.111 116.767 115.700 -0.073 0.000 2.617 219 S HA 0.292 4.733 4.470 -0.048 0.000 0.269 219 S C 1.370 175.910 174.600 -0.099 0.000 1.292 219 S CA 0.386 58.546 58.200 -0.066 0.000 1.010 219 S CB 1.218 64.387 63.200 -0.052 0.000 0.944 219 S HN 1.433 nan 8.310 nan 0.000 0.536 220 S N 0.864 116.521 115.700 -0.071 0.000 2.374 220 S HA -0.185 4.256 4.470 -0.048 0.000 0.227 220 S C 1.545 176.086 174.600 -0.099 0.000 1.037 220 S CA 1.927 60.081 58.200 -0.075 0.000 1.024 220 S CB -0.866 62.309 63.200 -0.043 0.000 0.861 220 S HN 0.807 nan 8.310 nan 0.000 0.456 221 E N 1.057 121.206 120.200 -0.085 0.000 2.153 221 E HA -0.108 4.213 4.350 -0.048 0.000 0.194 221 E C 2.341 178.862 176.600 -0.132 0.000 0.988 221 E CA 1.214 57.563 56.400 -0.086 0.000 0.811 221 E CB -0.255 29.410 29.700 -0.057 0.000 0.746 221 E HN 0.645 nan 8.360 nan 0.000 0.466 222 Q N -0.061 119.635 119.800 -0.173 0.000 2.046 222 Q HA -0.094 4.217 4.340 -0.048 0.000 0.200 222 Q C 2.333 178.041 176.000 -0.487 0.000 0.975 222 Q CA 1.380 57.024 55.803 -0.264 0.000 0.836 222 Q CB -0.213 28.377 28.738 -0.247 0.000 0.896 222 Q HN 0.214 nan 8.270 nan 0.000 0.428 223 V N 0.800 120.399 119.914 -0.524 0.000 2.667 223 V HA -0.162 3.929 4.120 -0.048 0.000 0.252 223 V C 1.931 177.801 176.094 -0.373 0.000 1.065 223 V CA 1.049 62.927 62.300 -0.704 0.000 1.083 223 V CB -0.199 31.346 31.823 -0.462 0.000 0.692 223 V HN 0.327 nan 8.190 nan 0.000 0.468 224 L N -0.323 120.777 121.223 -0.206 0.000 2.127 224 L HA -0.194 4.117 4.340 -0.048 0.000 0.211 224 L C 2.611 179.432 176.870 -0.082 0.000 1.089 224 L CA 1.760 56.542 54.840 -0.097 0.000 0.757 224 L CB -0.534 41.488 42.059 -0.062 0.000 0.899 224 L HN 0.284 nan 8.230 nan 0.000 0.434 225 K N -0.810 119.520 120.400 -0.116 0.000 2.148 225 K HA -0.114 4.176 4.320 -0.048 0.000 0.204 225 K C 2.086 178.672 176.600 -0.024 0.000 1.050 225 K CA 0.985 57.232 56.287 -0.068 0.000 0.942 225 K CB -0.132 32.324 32.500 -0.074 0.000 0.724 225 K HN 0.104 nan 8.250 nan 0.000 0.446 226 F N 1.671 121.385 119.950 -0.394 0.000 2.126 226 F HA -0.140 4.365 4.527 -0.037 0.000 0.299 226 F C 2.006 177.626 175.800 -0.300 0.000 1.096 226 F CA 1.213 58.825 58.000 -0.646 0.000 1.255 226 F CB -0.656 37.512 39.000 -1.386 0.000 0.997 226 F HN -0.034 nan 8.300 nan 0.000 0.479 227 R N 0.165 120.707 120.500 0.070 0.000 2.339 227 R HA -0.052 4.258 4.340 -0.048 0.000 0.199 227 R C 1.577 177.959 176.300 0.137 0.000 1.018 227 R CA 0.419 56.661 56.100 0.236 0.000 1.036 227 R CB -0.200 30.215 30.300 0.192 0.000 0.899 227 R HN 0.302 nan 8.270 nan 0.000 0.473 228 K N 0.281 120.721 120.400 0.066 0.000 2.379 228 K HA 0.131 4.422 4.320 -0.048 0.000 0.194 228 K C 0.514 177.128 176.600 0.023 0.000 1.031 228 K CA 0.033 56.340 56.287 0.032 0.000 1.037 228 K CB 0.304 32.804 32.500 -0.000 0.000 0.824 228 K HN 0.063 nan 8.250 nan 0.000 0.516 229 L N 1.367 122.616 121.223 0.043 0.000 2.473 229 L HA -0.004 4.307 4.340 -0.048 0.000 0.265 229 L C 0.148 177.014 176.870 -0.006 0.000 1.243 229 L CA 0.251 55.109 54.840 0.030 0.000 0.822 229 L CB 0.213 42.338 42.059 0.109 0.000 1.101 229 L HN 0.161 nan 8.230 nan 0.000 0.507 230 N N -0.453 118.232 118.700 -0.025 0.000 2.284 230 N HA 0.255 4.966 4.740 -0.048 0.000 0.300 230 N C -0.059 175.436 175.510 -0.025 0.000 1.047 230 N CA -0.685 52.346 53.050 -0.033 0.000 0.821 230 N CB 1.648 40.146 38.487 0.018 0.000 1.337 230 N HN 0.348 nan 8.380 nan 0.000 0.482 231 F N 0.541 120.518 119.950 0.045 0.000 2.259 231 F HA -0.058 4.418 4.527 -0.086 0.000 0.298 231 F C 1.661 177.440 175.800 -0.036 0.000 1.088 231 F CA 0.309 58.308 58.000 -0.001 0.000 1.358 231 F CB -0.280 38.730 39.000 0.017 0.000 1.040 231 F HN 0.486 nan 8.300 nan 0.000 0.505 232 N N 0.850 119.658 118.700 0.180 0.000 2.424 232 N HA 0.169 4.880 4.740 -0.048 0.000 0.257 232 N C 0.523 176.058 175.510 0.042 0.000 1.250 232 N CA 0.263 53.366 53.050 0.089 0.000 0.946 232 N CB 0.742 39.278 38.487 0.082 0.000 1.175 232 N HN 0.102 nan 8.380 nan 0.000 0.477 233 G N -0.618 108.193 108.800 0.019 0.000 2.599 233 G HA2 0.080 4.010 3.960 -0.048 0.000 0.264 233 G HA3 0.080 4.010 3.960 -0.048 0.000 0.264 233 G C -0.323 174.582 174.900 0.008 0.000 1.200 233 G CA -0.544 44.559 45.100 0.005 0.000 0.896 233 G HN 0.767 nan 8.290 nan 0.000 0.536 234 E N -0.652 119.549 120.200 0.000 0.000 2.452 234 E HA 0.295 4.616 4.350 -0.048 0.000 0.261 234 E C 1.437 178.039 176.600 0.003 0.000 0.987 234 E CA 0.924 57.324 56.400 0.000 0.000 0.926 234 E CB 0.033 29.730 29.700 -0.005 0.000 0.934 234 E HN 1.035 nan 8.360 nan 0.000 0.452 235 G N 3.383 112.186 108.800 0.005 0.000 2.184 235 G HA2 -0.321 3.610 3.960 -0.048 0.000 0.264 235 G HA3 -0.321 3.610 3.960 -0.048 0.000 0.264 235 G C 0.030 174.936 174.900 0.010 0.000 0.975 235 G CA 0.662 45.766 45.100 0.006 0.000 0.642 235 G HN 0.609 nan 8.290 nan 0.000 0.536 236 E N 0.886 121.095 120.200 0.015 0.000 2.280 236 E HA 0.469 4.790 4.350 -0.048 0.000 0.264 236 E C -2.290 174.326 176.600 0.027 0.000 1.064 236 E CA -2.034 54.378 56.400 0.020 0.000 0.900 236 E CB 0.597 30.311 29.700 0.023 0.000 1.123 236 E HN 0.093 nan 8.360 nan 0.000 0.418 237 P HA -0.089 nan 4.420 nan 0.000 0.262 237 P C -0.815 176.516 177.300 0.051 0.000 1.182 237 P CA 0.451 63.573 63.100 0.037 0.000 0.761 237 P CB 0.317 32.039 31.700 0.037 0.000 0.795 238 E N 2.914 123.144 120.200 0.050 0.000 2.324 238 E HA 0.024 4.345 4.350 -0.048 0.000 0.271 238 E C -0.567 176.084 176.600 0.086 0.000 1.028 238 E CA -0.047 56.389 56.400 0.060 0.000 0.890 238 E CB 0.284 30.011 29.700 0.046 0.000 1.004 238 E HN 0.373 nan 8.360 nan 0.000 0.431 239 E N 4.962 125.233 120.200 0.119 0.000 2.186 239 E HA 0.210 4.531 4.350 -0.048 0.000 0.255 239 E C -0.588 176.106 176.600 0.156 0.000 0.881 239 E CA -0.476 56.034 56.400 0.183 0.000 0.752 239 E CB 1.230 31.090 29.700 0.266 0.000 1.176 239 E HN 0.514 nan 8.360 nan 0.000 0.421 240 L N 2.978 124.259 121.223 0.097 0.000 2.525 240 L HA 0.079 4.390 4.340 -0.048 0.000 0.278 240 L C 0.733 177.470 176.870 -0.222 0.000 1.218 240 L CA 0.420 55.261 54.840 0.002 0.000 0.878 240 L CB 0.220 42.314 42.059 0.057 0.000 1.127 240 L HN 0.533 nan 8.230 nan 0.000 0.492 241 M N 6.108 125.432 119.600 -0.459 0.000 2.557 241 M HA 0.320 4.771 4.480 -0.048 0.000 0.328 241 M C -0.793 175.287 176.300 -0.367 0.000 1.423 241 M CA -0.305 54.353 55.300 -1.070 0.000 1.418 241 M CB -0.163 32.060 32.600 -0.629 0.000 1.381 241 M HN 0.450 nan 8.290 nan 0.000 0.467 242 V N 0.909 120.623 119.914 -0.333 0.000 3.049 242 V HA 0.560 4.651 4.120 -0.048 0.000 0.309 242 V C -0.417 175.674 176.094 -0.006 0.000 1.148 242 V CA -0.929 61.341 62.300 -0.050 0.000 0.990 242 V CB 1.952 33.873 31.823 0.163 0.000 1.039 242 V HN 0.734 nan 8.190 nan 0.000 0.430 243 D N 2.246 122.671 120.400 0.041 0.000 2.723 243 D HA -0.154 4.457 4.640 -0.048 0.000 0.236 243 D C 0.303 176.446 176.300 -0.262 0.000 1.138 243 D CA 1.378 55.443 54.000 0.108 0.000 0.676 243 D CB -0.891 39.973 40.800 0.107 0.000 1.069 243 D HN 1.078 nan 8.370 nan 0.000 0.430 244 N N 0.343 118.801 118.700 -0.404 0.000 2.802 244 N HA 0.044 4.755 4.740 -0.048 0.000 0.288 244 N C -0.095 175.093 175.510 -0.536 0.000 1.268 244 N CA -0.551 51.851 53.050 -1.081 0.000 1.035 244 N CB -0.456 37.574 38.487 -0.763 0.000 1.353 244 N HN 0.444 nan 8.380 nan 0.000 0.522 245 W N -0.496 120.665 121.300 -0.232 0.000 2.736 245 W HA 0.534 5.164 4.660 -0.050 0.000 0.335 245 W C -0.482 176.180 176.519 0.238 0.000 1.059 245 W CA -1.114 56.288 57.345 0.095 0.000 1.226 245 W CB 0.708 30.212 29.460 0.074 0.000 1.416 245 W HN -0.146 nan 8.180 nan 0.000 0.505 246 R N 4.094 124.839 120.500 0.408 0.000 2.357 246 R HA 0.365 4.676 4.340 -0.048 0.000 0.296 246 R C -2.063 174.387 176.300 0.250 0.000 1.052 246 R CA -1.396 54.815 56.100 0.185 0.000 0.988 246 R CB 1.184 31.609 30.300 0.208 0.000 1.025 246 R HN 0.173 nan 8.270 nan 0.000 0.469 247 P HA 0.074 nan 4.420 nan 0.000 0.274 247 P C -1.007 176.337 177.300 0.074 0.000 1.256 247 P CA -0.354 62.888 63.100 0.236 0.000 0.795 247 P CB 0.555 32.332 31.700 0.128 0.000 1.038 248 A N 1.783 124.631 122.820 0.047 0.000 2.531 248 A HA 0.118 4.409 4.320 -0.048 0.000 0.236 248 A C 0.449 178.008 177.584 -0.042 0.000 1.062 248 A CA 0.260 52.274 52.037 -0.038 0.000 0.760 248 A CB -0.474 18.499 19.000 -0.045 0.000 0.995 248 A HN 0.432 nan 8.150 nan 0.000 0.501 249 Q N 0.869 120.633 119.800 -0.060 0.000 2.241 249 Q HA 0.481 4.792 4.340 -0.048 0.000 0.262 249 Q C -2.525 173.447 176.000 -0.047 0.000 1.014 249 Q CA -2.070 53.707 55.803 -0.043 0.000 0.885 249 Q CB 0.319 29.044 28.738 -0.021 0.000 1.311 249 Q HN 0.479 nan 8.270 nan 0.000 0.461 250 P HA -0.007 nan 4.420 nan 0.000 0.268 250 P C 0.532 177.814 177.300 -0.031 0.000 1.204 250 P CA -0.119 62.961 63.100 -0.034 0.000 0.768 250 P CB 0.499 32.185 31.700 -0.024 0.000 0.842 251 L N 3.348 124.544 121.223 -0.046 0.000 2.141 251 L HA -0.123 4.188 4.340 -0.048 0.000 0.209 251 L C 0.972 177.837 176.870 -0.007 0.000 1.094 251 L CA 1.668 56.479 54.840 -0.049 0.000 0.763 251 L CB -0.602 41.413 42.059 -0.073 0.000 0.908 251 L HN 0.320 nan 8.230 nan 0.000 0.437 252 K N -0.679 119.718 120.400 -0.004 0.000 1.939 252 K HA -0.346 3.945 4.320 -0.048 0.000 0.165 252 K C 0.513 177.123 176.600 0.017 0.000 1.508 252 K CA 1.669 57.962 56.287 0.010 0.000 0.525 252 K CB -1.633 30.879 32.500 0.020 0.000 0.615 252 K HN 0.364 nan 8.250 nan 0.000 0.888 253 N N 2.481 121.198 118.700 0.029 0.000 3.331 253 N HA 0.121 4.832 4.740 -0.048 0.000 0.303 253 N C -0.924 174.614 175.510 0.048 0.000 1.326 253 N CA 0.096 53.165 53.050 0.032 0.000 1.207 253 N CB 0.086 38.592 38.487 0.031 0.000 1.477 253 N HN 0.222 nan 8.380 nan 0.000 0.541 254 R N 0.299 120.828 120.500 0.048 0.000 2.795 254 R HA 0.412 4.723 4.340 -0.048 0.000 0.275 254 R C -0.711 175.622 176.300 0.055 0.000 0.981 254 R CA -0.785 55.360 56.100 0.074 0.000 0.917 254 R CB 1.995 32.364 30.300 0.116 0.000 1.202 254 R HN 0.325 nan 8.270 nan 0.000 0.469 255 Q N 1.589 121.438 119.800 0.080 0.000 2.342 255 Q HA 0.472 4.783 4.340 -0.048 0.000 0.267 255 Q C -0.664 175.403 176.000 0.112 0.000 1.038 255 Q CA -0.668 55.176 55.803 0.068 0.000 0.832 255 Q CB 2.596 31.369 28.738 0.059 0.000 1.323 255 Q HN 0.410 nan 8.270 nan 0.000 0.448 256 I N 2.702 123.323 120.570 0.085 0.000 2.331 256 I HA 0.293 4.434 4.170 -0.048 0.000 0.292 256 I C -0.095 176.117 176.117 0.158 0.000 0.998 256 I CA -0.732 60.656 61.300 0.146 0.000 1.267 256 I CB 0.706 38.732 38.000 0.043 0.000 1.386 256 I HN 0.223 nan 8.210 nan 0.000 0.476 257 K N 4.886 125.410 120.400 0.208 0.000 2.138 257 K HA 0.738 5.029 4.320 -0.048 0.000 0.263 257 K C -0.600 176.101 176.600 0.168 0.000 0.965 257 K CA -0.601 55.768 56.287 0.138 0.000 0.868 257 K CB 2.240 34.795 32.500 0.092 0.000 1.083 257 K HN 0.675 nan 8.250 nan 0.000 0.443 258 A N 0.783 123.609 122.820 0.009 0.000 2.324 258 A HA 0.345 4.636 4.320 -0.048 0.000 0.330 258 A C 0.814 178.208 177.584 -0.317 0.000 1.165 258 A CA -0.414 51.477 52.037 -0.244 0.000 0.813 258 A CB 0.691 19.340 19.000 -0.584 0.000 1.197 258 A HN 0.718 nan 8.150 nan 0.000 0.484 259 S N 0.736 116.148 115.700 -0.481 0.000 2.593 259 S HA 0.299 4.740 4.470 -0.048 0.000 0.217 259 S C 0.100 174.717 174.600 0.029 0.000 0.966 259 S CA 0.197 58.172 58.200 -0.374 0.000 0.914 259 S CB -0.767 61.804 63.200 -1.047 0.000 0.776 259 S HN 1.101 nan 8.310 nan 0.000 0.523 260 F N -0.779 119.116 119.950 -0.091 0.000 2.603 260 F HA 0.859 5.357 4.527 -0.049 0.000 0.317 260 F C -0.160 175.473 175.800 -0.278 0.000 1.066 260 F CA -1.416 56.463 58.000 -0.201 0.000 0.941 260 F CB 0.936 39.788 39.000 -0.248 0.000 1.291 260 F HN -0.005 nan 8.300 nan 0.000 0.472 261 K N 0.000 120.187 120.400 -0.355 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.048 0.000 0.191 261 K CA 0.000 56.121 56.287 -0.277 0.000 0.838 261 K CB 0.000 32.500 32.500 0.000 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543