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 1tqx_1_A DATA FIRST_RESID 4 DATA SEQUENCE LKAIIAPSVL ASNISKLAEE TQRMESLGAE WIHLDVMDMH FVPNLSFGPP DATA SEQUENCE VINNLKKYTK SIFFDVHLMV EYPEKYVPLL KTSNQLTFHF EALNEDTERC DATA SEQUENCE IQLAKEIRDN NLWCGISIKP KTDVQKLVPI LDTNLINTVL VMTVEPGFGG DATA SEQUENCE QSFMHDMMGK VSFLRKKYKN LNIQVDGGLN IETTEISASH GANIIVAGTS DATA SEQUENCE IFNAEDPKYV IDTMRVSVQK Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.872 176.870 0.003 0.000 1.165 4 L CA 0.000 54.847 54.840 0.012 0.000 0.813 4 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 5 K N 1.551 121.945 120.400 -0.011 0.000 2.328 5 K HA 0.807 5.128 4.320 0.002 0.000 0.246 5 K C -0.550 175.994 176.600 -0.092 0.000 0.955 5 K CA -0.761 55.503 56.287 -0.038 0.000 0.817 5 K CB 2.459 34.942 32.500 -0.028 0.000 1.208 5 K HN 0.614 nan 8.250 nan 0.000 0.432 6 A N 2.891 125.656 122.820 -0.093 0.000 2.347 6 A HA 0.506 4.827 4.320 0.002 0.000 0.287 6 A C -0.179 177.291 177.584 -0.189 0.000 1.199 6 A CA -0.333 51.632 52.037 -0.121 0.000 0.851 6 A CB -0.505 18.446 19.000 -0.083 0.000 1.118 6 A HN 0.622 nan 8.150 nan 0.000 0.525 7 I N 3.878 124.275 120.570 -0.288 0.000 2.436 7 I HA 0.323 4.494 4.170 0.002 0.000 0.289 7 I C -0.752 175.146 176.117 -0.366 0.000 1.010 7 I CA -0.618 60.423 61.300 -0.431 0.000 1.098 7 I CB 1.803 39.281 38.000 -0.869 0.000 1.266 7 I HN 0.393 nan 8.210 nan 0.000 0.434 8 I N 5.245 125.660 120.570 -0.259 0.000 2.354 8 I HA 0.478 4.649 4.170 0.002 0.000 0.292 8 I C 0.294 176.351 176.117 -0.099 0.000 0.989 8 I CA -0.575 60.625 61.300 -0.166 0.000 1.188 8 I CB 1.439 39.370 38.000 -0.115 0.000 1.342 8 I HN 0.607 nan 8.210 nan 0.000 0.457 9 A N 8.906 131.698 122.820 -0.046 0.000 2.586 9 A HA 0.698 5.019 4.320 0.002 0.000 0.320 9 A C -2.594 175.077 177.584 0.144 0.000 1.281 9 A CA -1.389 50.725 52.037 0.129 0.000 0.775 9 A CB 0.328 19.480 19.000 0.255 0.000 1.122 9 A HN 0.387 nan 8.150 nan 0.000 0.470 10 P HA 0.045 nan 4.420 nan 0.000 0.264 10 P C 0.132 177.659 177.300 0.379 0.000 1.193 10 P CA 0.472 63.680 63.100 0.179 0.000 0.763 10 P CB 0.914 32.641 31.700 0.043 0.000 0.810 11 S N 2.627 118.582 115.700 0.425 0.000 2.411 11 S HA 0.134 4.605 4.470 0.002 0.000 0.294 11 S C 1.352 176.167 174.600 0.358 0.000 1.115 11 S CA -0.724 57.727 58.200 0.419 0.000 1.071 11 S CB -0.334 63.070 63.200 0.340 0.000 0.967 11 S HN 0.308 nan 8.310 nan 0.000 0.488 12 V N 4.919 124.966 119.914 0.222 0.000 3.026 12 V HA -0.069 4.052 4.120 0.002 0.000 0.265 12 V C 1.896 177.916 176.094 -0.123 0.000 1.121 12 V CA 1.457 63.701 62.300 -0.094 0.000 1.142 12 V CB -1.071 30.722 31.823 -0.050 0.000 0.730 12 V HN 0.739 nan 8.190 nan 0.000 0.503 13 L N 1.463 122.734 121.223 0.079 0.000 2.127 13 L HA 0.051 4.392 4.340 0.002 0.000 0.211 13 L C 2.449 179.316 176.870 -0.006 0.000 1.089 13 L CA 2.177 57.074 54.840 0.094 0.000 0.757 13 L CB -0.715 41.412 42.059 0.114 0.000 0.899 13 L HN 0.364 nan 8.230 nan 0.000 0.434 14 A N -1.773 121.014 122.820 -0.054 0.000 2.251 14 A HA 0.201 4.522 4.320 0.002 0.000 0.209 14 A C 1.328 178.756 177.584 -0.260 0.000 1.187 14 A CA 0.520 52.531 52.037 -0.044 0.000 0.823 14 A CB -0.615 18.477 19.000 0.153 0.000 0.846 14 A HN 0.539 nan 8.150 nan 0.000 0.486 15 S N -0.249 115.066 115.700 -0.642 0.000 2.690 15 S HA 0.305 4.776 4.470 0.002 0.000 0.285 15 S C -0.121 174.305 174.600 -0.291 0.000 1.135 15 S CA -0.808 56.958 58.200 -0.724 0.000 1.020 15 S CB 0.235 62.658 63.200 -1.296 0.000 1.159 15 S HN 0.231 nan 8.310 nan 0.000 0.534 16 N N 1.296 119.879 118.700 -0.194 0.000 2.605 16 N HA 0.263 5.004 4.740 0.002 0.000 0.258 16 N C 0.733 176.166 175.510 -0.128 0.000 1.156 16 N CA -0.013 52.976 53.050 -0.103 0.000 1.008 16 N CB 0.015 38.472 38.487 -0.050 0.000 1.354 16 N HN 0.543 nan 8.380 nan 0.000 0.509 17 I N 0.230 120.722 120.570 -0.130 0.000 2.657 17 I HA -0.251 3.920 4.170 0.002 0.000 0.261 17 I C 1.952 177.990 176.117 -0.131 0.000 1.212 17 I CA 0.898 62.107 61.300 -0.152 0.000 1.453 17 I CB -0.240 37.697 38.000 -0.106 0.000 1.092 17 I HN 0.342 nan 8.210 nan 0.000 0.452 18 S N 0.115 115.764 115.700 -0.084 0.000 2.607 18 S HA 0.021 4.492 4.470 0.002 0.000 0.224 18 S C 1.055 175.608 174.600 -0.078 0.000 0.969 18 S CA 0.149 58.308 58.200 -0.068 0.000 0.927 18 S CB -0.182 62.993 63.200 -0.040 0.000 0.772 18 S HN 0.448 nan 8.310 nan 0.000 0.533 19 K N 0.704 121.049 120.400 -0.091 0.000 3.123 19 K HA 0.374 4.695 4.320 0.002 0.000 0.209 19 K C 0.552 177.091 176.600 -0.102 0.000 1.132 19 K CA -0.170 56.065 56.287 -0.087 0.000 0.992 19 K CB 0.371 32.836 32.500 -0.059 0.000 0.773 19 K HN 0.180 nan 8.250 nan 0.000 0.458 20 L N 0.886 122.027 121.223 -0.138 0.000 1.990 20 L HA -0.279 4.062 4.340 0.002 0.000 0.213 20 L C 2.244 179.057 176.870 -0.095 0.000 1.072 20 L CA 2.073 56.815 54.840 -0.162 0.000 0.755 20 L CB -0.250 41.661 42.059 -0.246 0.000 0.889 20 L HN 0.463 nan 8.230 nan 0.000 0.432 21 A N -0.565 122.204 122.820 -0.085 0.000 1.883 21 A HA -0.320 4.001 4.320 0.002 0.000 0.217 21 A C 2.159 179.727 177.584 -0.026 0.000 1.186 21 A CA 2.106 54.118 52.037 -0.043 0.000 0.624 21 A CB -0.688 18.206 19.000 -0.177 0.000 0.822 21 A HN 0.615 nan 8.150 nan 0.000 0.444 22 E N -0.521 119.646 120.200 -0.055 0.000 2.077 22 E HA -0.205 4.146 4.350 0.002 0.000 0.193 22 E C 1.922 178.541 176.600 0.033 0.000 0.989 22 E CA 1.227 57.617 56.400 -0.018 0.000 0.800 22 E CB -0.085 29.597 29.700 -0.030 0.000 0.746 22 E HN 0.598 nan 8.360 nan 0.000 0.452 23 E N -0.159 120.064 120.200 0.038 0.000 2.110 23 E HA -0.135 4.216 4.350 0.002 0.000 0.193 23 E C 2.165 178.867 176.600 0.170 0.000 0.988 23 E CA 1.479 57.955 56.400 0.127 0.000 0.804 23 E CB -0.230 29.513 29.700 0.070 0.000 0.745 23 E HN 0.303 nan 8.360 nan 0.000 0.458 24 T N 1.635 116.248 114.554 0.099 0.000 2.857 24 T HA -0.117 4.234 4.350 0.002 0.000 0.266 24 T C 1.940 176.704 174.700 0.106 0.000 1.048 24 T CA 0.984 63.146 62.100 0.103 0.000 1.139 24 T CB -0.094 68.800 68.868 0.044 0.000 0.874 24 T HN 0.200 nan 8.240 nan 0.000 0.455 25 Q N 0.520 120.376 119.800 0.093 0.000 2.124 25 Q HA -0.058 4.282 4.340 0.002 0.000 0.202 25 Q C 2.519 178.566 176.000 0.078 0.000 0.977 25 Q CA 1.040 56.897 55.803 0.089 0.000 0.850 25 Q CB -0.146 28.637 28.738 0.076 0.000 0.901 25 Q HN 0.389 nan 8.270 nan 0.000 0.429 26 R N 0.269 120.816 120.500 0.079 0.000 2.073 26 R HA -0.133 4.208 4.340 0.002 0.000 0.234 26 R C 2.126 178.459 176.300 0.055 0.000 1.134 26 R CA 1.359 57.499 56.100 0.067 0.000 0.952 26 R CB 0.000 30.350 30.300 0.083 0.000 0.850 26 R HN 0.208 nan 8.270 nan 0.000 0.433 27 M N 0.691 120.334 119.600 0.072 0.000 2.149 27 M HA -0.165 4.316 4.480 0.002 0.000 0.261 27 M C 2.040 178.371 176.300 0.051 0.000 1.064 27 M CA 1.568 56.890 55.300 0.037 0.000 1.102 27 M CB -0.934 31.711 32.600 0.074 0.000 1.369 27 M HN 0.297 nan 8.290 nan 0.000 0.408 28 E N 0.411 120.658 120.200 0.077 0.000 2.051 28 E HA -0.172 4.179 4.350 0.002 0.000 0.192 28 E C 1.960 178.597 176.600 0.061 0.000 0.991 28 E CA 1.903 58.353 56.400 0.083 0.000 0.799 28 E CB 0.117 29.877 29.700 0.100 0.000 0.748 28 E HN 0.545 nan 8.360 nan 0.000 0.449 29 S N 0.173 115.904 115.700 0.052 0.000 2.447 29 S HA -0.086 4.385 4.470 0.002 0.000 0.233 29 S C 1.881 176.498 174.600 0.028 0.000 1.006 29 S CA 0.671 58.895 58.200 0.040 0.000 0.957 29 S CB -0.300 62.923 63.200 0.038 0.000 0.773 29 S HN 0.311 nan 8.310 nan 0.000 0.507 30 L N 0.633 121.868 121.223 0.020 0.000 2.554 30 L HA 0.312 4.653 4.340 0.002 0.000 0.226 30 L C 1.934 178.807 176.870 0.004 0.000 1.137 30 L CA 0.477 55.320 54.840 0.005 0.000 0.863 30 L CB -0.540 41.509 42.059 -0.016 0.000 0.985 30 L HN 0.633 nan 8.230 nan 0.000 0.451 31 G N -0.169 108.641 108.800 0.017 0.000 2.179 31 G HA2 -0.209 3.752 3.960 0.002 0.000 0.220 31 G HA3 -0.209 3.752 3.960 0.002 0.000 0.220 31 G C 0.381 175.293 174.900 0.020 0.000 0.990 31 G CA -0.166 44.944 45.100 0.018 0.000 0.646 31 G HN 0.425 nan 8.290 nan 0.000 0.517 32 A N 0.077 122.912 122.820 0.025 0.000 2.520 32 A HA 0.608 4.929 4.320 0.002 0.000 0.245 32 A C 1.173 178.814 177.584 0.096 0.000 1.072 32 A CA 1.286 53.346 52.037 0.038 0.000 0.761 32 A CB 0.256 19.283 19.000 0.044 0.000 1.004 32 A HN 0.427 nan 8.150 nan 0.000 0.499 33 E N 1.236 121.493 120.200 0.095 0.000 2.112 33 E HA -0.011 4.340 4.350 0.002 0.000 0.190 33 E C -0.331 176.542 176.600 0.456 0.000 0.979 33 E CA 1.108 57.623 56.400 0.192 0.000 0.814 33 E CB 0.076 29.817 29.700 0.069 0.000 0.762 33 E HN 0.766 nan 8.360 nan 0.000 0.460 34 W N -0.557 120.768 121.300 0.043 0.000 2.799 34 W HA 0.561 5.222 4.660 0.001 0.000 0.349 34 W C -0.796 175.802 176.519 0.131 0.000 1.100 34 W CA -1.363 56.059 57.345 0.128 0.000 1.174 34 W CB 0.695 30.204 29.460 0.082 0.000 1.427 34 W HN -0.238 nan 8.180 nan 0.000 0.547 35 I N 1.597 122.376 120.570 0.348 0.000 2.418 35 I HA 0.243 4.414 4.170 0.002 0.000 0.287 35 I C -0.930 175.318 176.117 0.218 0.000 1.008 35 I CA -0.783 60.633 61.300 0.194 0.000 1.104 35 I CB 0.866 38.850 38.000 -0.026 0.000 1.264 35 I HN 0.381 nan 8.210 nan 0.000 0.438 36 H N 7.194 126.383 119.070 0.198 0.000 2.652 36 H HA 0.572 5.129 4.556 0.001 0.000 0.298 36 H C -1.232 174.204 175.328 0.180 0.000 1.076 36 H CA -0.073 56.103 56.048 0.214 0.000 1.360 36 H CB 0.639 30.547 29.762 0.243 0.000 1.421 36 H HN 0.533 nan 8.280 nan 0.000 0.464 37 L N 5.484 126.621 121.223 -0.142 0.000 2.277 37 L HA 0.262 4.603 4.340 0.002 0.000 0.284 37 L C -0.357 176.427 176.870 -0.144 0.000 1.028 37 L CA -0.724 54.132 54.840 0.027 0.000 0.835 37 L CB 1.028 43.146 42.059 0.098 0.000 1.215 37 L HN 0.598 nan 8.230 nan 0.000 0.425 38 D N 3.355 123.674 120.400 -0.137 0.000 2.325 38 D HA 0.209 4.850 4.640 0.002 0.000 0.251 38 D C -0.284 175.658 176.300 -0.596 0.000 1.196 38 D CA 0.035 53.866 54.000 -0.282 0.000 0.866 38 D CB 2.309 43.029 40.800 -0.132 0.000 1.101 38 D HN 0.066 nan 8.370 nan 0.000 0.476 39 V N 4.451 124.076 119.914 -0.482 0.000 2.350 39 V HA 0.380 4.501 4.120 0.002 0.000 0.276 39 V C 0.340 176.219 176.094 -0.359 0.000 1.028 39 V CA -0.435 61.574 62.300 -0.485 0.000 0.860 39 V CB 1.024 32.644 31.823 -0.338 0.000 0.990 39 V HN 0.386 nan 8.190 nan 0.000 0.453 40 M N 4.291 123.711 119.600 -0.299 0.000 2.395 40 M HA 0.458 4.939 4.480 0.002 0.000 0.307 40 M C -0.425 175.829 176.300 -0.076 0.000 1.091 40 M CA -0.609 54.581 55.300 -0.183 0.000 0.919 40 M CB 2.280 34.751 32.600 -0.215 0.000 1.662 40 M HN 0.710 nan 8.290 nan 0.000 0.440 41 D N 2.491 122.900 120.400 0.016 0.000 2.462 41 D HA 0.161 4.802 4.640 0.002 0.000 0.221 41 D C 0.725 177.166 176.300 0.234 0.000 1.173 41 D CA -0.348 53.726 54.000 0.124 0.000 0.831 41 D CB 0.449 41.344 40.800 0.159 0.000 1.001 41 D HN 0.630 nan 8.370 nan 0.000 0.499 42 M N -0.464 119.202 119.600 0.109 0.000 2.875 42 M HA -0.300 4.181 4.480 0.002 0.000 0.178 42 M C -0.898 175.379 176.300 -0.039 0.000 0.644 42 M CA 1.329 56.653 55.300 0.041 0.000 0.665 42 M CB -1.833 30.791 32.600 0.041 0.000 2.406 42 M HN 0.357 nan 8.290 nan 0.000 0.333 43 H N -2.970 116.113 119.070 0.022 0.000 2.179 43 H HA 0.326 4.882 4.556 0.001 0.000 0.246 43 H C 1.084 176.418 175.328 0.010 0.000 0.904 43 H CA 1.131 57.195 56.048 0.026 0.000 1.113 43 H CB -0.592 29.206 29.762 0.060 0.000 1.396 43 H HN 0.332 nan 8.280 nan 0.000 0.484 44 F N 1.997 121.968 119.950 0.036 0.000 2.234 44 F HA 0.062 4.589 4.527 0.001 0.000 0.299 44 F C 0.501 176.238 175.800 -0.105 0.000 1.087 44 F CA 0.640 58.601 58.000 -0.065 0.000 1.340 44 F CB 0.432 39.366 39.000 -0.111 0.000 1.031 44 F HN -0.032 nan 8.300 nan 0.000 0.500 45 V N -2.985 116.873 119.914 -0.094 0.000 3.007 45 V HA 0.463 4.584 4.120 0.002 0.000 0.311 45 V C -2.608 173.413 176.094 -0.122 0.000 1.120 45 V CA -1.963 60.227 62.300 -0.182 0.000 0.980 45 V CB 1.509 33.232 31.823 -0.167 0.000 1.033 45 V HN -0.076 nan 8.190 nan 0.000 0.429 46 P HA 0.214 nan 4.420 nan 0.000 0.228 46 P C -0.517 176.747 177.300 -0.061 0.000 1.748 46 P CA 0.548 63.627 63.100 -0.035 0.000 0.909 46 P CB -0.459 31.279 31.700 0.063 0.000 1.882 47 N N 0.379 118.981 118.700 -0.164 0.000 2.504 47 N HA 0.372 5.113 4.740 0.002 0.000 0.268 47 N C -1.991 173.440 175.510 -0.132 0.000 1.184 47 N CA -0.674 52.246 53.050 -0.217 0.000 0.875 47 N CB 1.481 39.605 38.487 -0.605 0.000 1.630 47 N HN -0.079 nan 8.380 nan 0.000 0.486 48 L N 3.090 124.270 121.223 -0.072 0.000 2.342 48 L HA 0.480 4.820 4.340 0.002 0.000 0.276 48 L C 0.653 177.499 176.870 -0.040 0.000 0.997 48 L CA -0.010 54.810 54.840 -0.034 0.000 0.838 48 L CB 1.204 43.276 42.059 0.023 0.000 1.224 48 L HN 0.752 nan 8.230 nan 0.000 0.416 49 S N 4.476 120.115 115.700 -0.102 0.000 2.356 49 S HA 0.515 4.986 4.470 0.002 0.000 0.179 49 S C 0.093 174.733 174.600 0.067 0.000 0.940 49 S CA 0.401 58.547 58.200 -0.090 0.000 0.955 49 S CB -0.180 62.812 63.200 -0.347 0.000 0.861 49 S HN 0.538 nan 8.310 nan 0.000 0.527 50 F N -1.286 118.666 119.950 0.004 0.000 2.693 50 F HA 0.880 5.408 4.527 0.002 0.000 0.309 50 F C -0.171 175.657 175.800 0.047 0.000 1.129 50 F CA -0.890 57.123 58.000 0.023 0.000 0.948 50 F CB 0.958 39.964 39.000 0.010 0.000 1.315 50 F HN 0.563 nan 8.300 nan 0.000 0.447 51 G N -0.107 108.866 108.800 0.288 0.000 3.209 51 G HA2 0.602 4.563 3.960 0.002 0.000 0.236 51 G HA3 0.602 4.563 3.960 0.002 0.000 0.236 51 G C -2.613 172.443 174.900 0.261 0.000 1.329 51 G CA -2.038 43.200 45.100 0.232 0.000 1.015 51 G HN 0.402 nan 8.290 nan 0.000 0.571 52 P HA -0.083 nan 4.420 nan 0.000 0.216 52 P C -1.396 175.981 177.300 0.129 0.000 1.154 52 P CA 1.860 65.057 63.100 0.162 0.000 0.865 52 P CB -0.409 31.354 31.700 0.104 0.000 0.789 53 P HA -0.128 nan 4.420 nan 0.000 0.215 53 P C 1.526 178.883 177.300 0.095 0.000 1.153 53 P CA 1.201 64.349 63.100 0.080 0.000 0.853 53 P CB -0.408 31.331 31.700 0.066 0.000 0.788 54 V N -0.672 119.317 119.914 0.126 0.000 2.323 54 V HA -0.190 3.931 4.120 0.002 0.000 0.244 54 V C 2.332 178.482 176.094 0.094 0.000 1.041 54 V CA 1.515 63.865 62.300 0.084 0.000 1.025 54 V CB -1.035 30.823 31.823 0.059 0.000 0.656 54 V HN 0.038 nan 8.190 nan 0.000 0.451 55 I N 0.655 121.333 120.570 0.179 0.000 2.226 55 I HA -0.254 3.916 4.170 0.002 0.000 0.245 55 I C 2.213 178.477 176.117 0.246 0.000 1.100 55 I CA 1.920 63.361 61.300 0.235 0.000 1.374 55 I CB -0.595 37.580 38.000 0.292 0.000 1.057 55 I HN 0.411 nan 8.210 nan 0.000 0.413 56 N N 0.583 119.372 118.700 0.149 0.000 2.223 56 N HA -0.206 4.535 4.740 0.002 0.000 0.185 56 N C 1.785 177.327 175.510 0.053 0.000 1.016 56 N CA 0.930 54.024 53.050 0.072 0.000 0.863 56 N CB -0.175 38.334 38.487 0.037 0.000 0.983 56 N HN 0.397 nan 8.380 nan 0.000 0.429 57 N N 1.250 120.000 118.700 0.084 0.000 2.171 57 N HA -0.114 4.627 4.740 0.002 0.000 0.184 57 N C 1.889 177.492 175.510 0.154 0.000 1.021 57 N CA 0.539 53.643 53.050 0.090 0.000 0.854 57 N CB 0.034 38.591 38.487 0.117 0.000 0.994 57 N HN 0.124 nan 8.380 nan 0.000 0.426 58 L N 2.380 123.728 121.223 0.209 0.000 2.042 58 L HA -0.146 4.194 4.340 0.002 0.000 0.210 58 L C 2.264 179.333 176.870 0.332 0.000 1.076 58 L CA 1.776 56.795 54.840 0.298 0.000 0.749 58 L CB -0.804 41.394 42.059 0.231 0.000 0.893 58 L HN 0.012 nan 8.230 nan 0.000 0.432 59 K N 0.323 120.863 120.400 0.233 0.000 2.211 59 K HA -0.243 4.078 4.320 0.002 0.000 0.204 59 K C 2.146 178.672 176.600 -0.123 0.000 1.047 59 K CA 1.571 57.819 56.287 -0.064 0.000 0.935 59 K CB -0.351 31.936 32.500 -0.354 0.000 0.728 59 K HN 0.428 nan 8.250 nan 0.000 0.452 60 K N -0.840 119.441 120.400 -0.199 0.000 2.283 60 K HA -0.136 4.185 4.320 0.002 0.000 0.202 60 K C 0.613 176.889 176.600 -0.540 0.000 1.048 60 K CA 1.241 57.261 56.287 -0.446 0.000 0.948 60 K CB 0.029 32.112 32.500 -0.695 0.000 0.742 60 K HN 0.294 nan 8.250 nan 0.000 0.458 61 Y N 0.323 120.648 120.300 0.041 0.000 2.467 61 Y HA 0.092 4.643 4.550 0.001 0.000 0.250 61 Y C 0.744 176.683 175.900 0.066 0.000 1.155 61 Y CA -0.394 57.733 58.100 0.045 0.000 1.249 61 Y CB 0.683 39.168 38.460 0.041 0.000 1.146 61 Y HN -0.010 nan 8.280 nan 0.000 0.524 62 T N -2.727 111.937 114.554 0.183 0.000 2.923 62 T HA 0.509 4.860 4.350 0.002 0.000 0.281 62 T C 0.406 175.165 174.700 0.099 0.000 0.995 62 T CA -0.731 61.479 62.100 0.184 0.000 0.985 62 T CB 2.779 71.837 68.868 0.317 0.000 1.114 62 T HN 0.009 nan 8.240 nan 0.000 0.548 63 K N 0.047 120.509 120.400 0.103 0.000 3.934 63 K HA 0.322 4.643 4.320 0.002 0.000 0.239 63 K C 2.298 178.931 176.600 0.056 0.000 1.230 63 K CA -0.261 56.062 56.287 0.059 0.000 1.588 63 K CB -0.200 32.336 32.500 0.060 0.000 2.333 63 K HN 0.450 nan 8.250 nan 0.000 0.482 64 S N 0.932 116.677 115.700 0.075 0.000 2.501 64 S HA 0.145 4.616 4.470 0.002 0.000 0.220 64 S C 0.794 175.473 174.600 0.132 0.000 0.997 64 S CA -0.215 58.032 58.200 0.080 0.000 0.919 64 S CB -0.012 63.233 63.200 0.076 0.000 0.778 64 S HN 0.235 nan 8.310 nan 0.000 0.523 65 I N 2.549 123.225 120.570 0.177 0.000 2.752 65 I HA -0.027 4.143 4.170 0.002 0.000 0.289 65 I C -0.150 176.157 176.117 0.317 0.000 1.197 65 I CA -0.112 61.336 61.300 0.247 0.000 1.432 65 I CB 0.304 38.444 38.000 0.234 0.000 1.359 65 I HN 0.128 nan 8.210 nan 0.000 0.571 66 F N 8.207 128.203 119.950 0.077 0.000 2.504 66 F HA 0.209 4.737 4.527 0.001 0.000 0.369 66 F C -0.482 175.295 175.800 -0.039 0.000 1.082 66 F CA -0.239 57.678 58.000 -0.138 0.000 1.216 66 F CB 0.292 38.943 39.000 -0.582 0.000 1.108 66 F HN 0.255 nan 8.300 nan 0.000 0.554 67 F N 4.992 124.656 119.950 -0.477 0.000 2.404 67 F HA 0.149 4.677 4.527 0.001 0.000 0.359 67 F C 0.072 175.661 175.800 -0.352 0.000 1.134 67 F CA -0.753 57.070 58.000 -0.295 0.000 1.160 67 F CB 0.129 38.973 39.000 -0.260 0.000 1.186 67 F HN 0.341 nan 8.300 nan 0.000 0.526 68 D N 3.769 124.168 120.400 -0.002 0.000 2.454 68 D HA 0.349 4.990 4.640 0.002 0.000 0.225 68 D C -1.092 175.201 176.300 -0.013 0.000 1.081 68 D CA -0.226 53.809 54.000 0.058 0.000 0.864 68 D CB 0.890 41.889 40.800 0.331 0.000 1.040 68 D HN 0.132 nan 8.370 nan 0.000 0.517 69 V N 4.991 124.898 119.914 -0.010 0.000 2.364 69 V HA 0.206 4.326 4.120 0.002 0.000 0.272 69 V C 0.129 176.225 176.094 0.003 0.000 1.036 69 V CA -0.754 61.528 62.300 -0.030 0.000 0.880 69 V CB 1.001 32.840 31.823 0.026 0.000 0.991 69 V HN 0.587 nan 8.190 nan 0.000 0.460 70 H N 5.925 124.868 119.070 -0.211 0.000 2.690 70 H HA 0.459 5.016 4.556 0.001 0.000 0.289 70 H C -0.586 174.675 175.328 -0.111 0.000 1.089 70 H CA -1.010 54.971 56.048 -0.112 0.000 1.299 70 H CB 0.818 30.541 29.762 -0.064 0.000 1.405 70 H HN 0.590 nan 8.280 nan 0.000 0.463 71 L N 7.224 128.507 121.223 0.100 0.000 2.356 71 L HA 0.171 4.512 4.340 0.002 0.000 0.282 71 L C 0.202 176.987 176.870 -0.141 0.000 1.132 71 L CA 0.019 54.775 54.840 -0.141 0.000 0.923 71 L CB 0.247 42.195 42.059 -0.186 0.000 1.278 71 L HN 0.691 nan 8.230 nan 0.000 0.436 72 M N 4.821 124.264 119.600 -0.262 0.000 3.561 72 M HA 0.251 4.732 4.480 0.002 0.000 0.230 72 M C -0.501 175.687 176.300 -0.186 0.000 1.387 72 M CA -0.260 54.922 55.300 -0.197 0.000 1.570 72 M CB 0.061 32.562 32.600 -0.164 0.000 1.057 72 M HN 0.433 nan 8.290 nan 0.000 0.607 73 V N -2.549 117.127 119.914 -0.397 0.000 3.159 73 V HA 0.606 4.727 4.120 0.002 0.000 0.308 73 V C -0.598 175.336 176.094 -0.268 0.000 1.190 73 V CA -1.156 61.003 62.300 -0.235 0.000 1.037 73 V CB 2.039 33.640 31.823 -0.370 0.000 1.060 73 V HN 0.427 nan 8.190 nan 0.000 0.437 74 E N 0.504 120.655 120.200 -0.081 0.000 2.318 74 E HA 0.469 4.820 4.350 0.002 0.000 0.265 74 E C -1.208 175.318 176.600 -0.124 0.000 1.069 74 E CA -0.531 55.724 56.400 -0.242 0.000 0.893 74 E CB 0.411 29.875 29.700 -0.394 0.000 1.076 74 E HN 0.841 nan 8.360 nan 0.000 0.414 75 Y N -1.205 119.108 120.300 0.021 0.000 3.078 75 Y HA -0.170 4.381 4.550 0.001 0.000 0.202 75 Y C -1.620 174.345 175.900 0.107 0.000 1.322 75 Y CA 0.271 58.395 58.100 0.040 0.000 1.118 75 Y CB -1.985 36.505 38.460 0.050 0.000 1.343 75 Y HN 0.607 nan 8.280 nan 0.000 0.499 76 P HA -0.234 nan 4.420 nan 0.000 0.221 76 P C 1.340 178.728 177.300 0.147 0.000 1.145 76 P CA 2.108 65.248 63.100 0.067 0.000 0.795 76 P CB 0.258 31.917 31.700 -0.068 0.000 0.775 77 E N 1.807 122.042 120.200 0.059 0.000 2.160 77 E HA -0.204 4.147 4.350 0.002 0.000 0.195 77 E C 1.570 178.214 176.600 0.073 0.000 0.991 77 E CA 1.247 57.659 56.400 0.021 0.000 0.810 77 E CB -0.864 28.827 29.700 -0.016 0.000 0.742 77 E HN 0.319 nan 8.360 nan 0.000 0.466 78 K N -0.231 120.241 120.400 0.121 0.000 2.283 78 K HA -0.082 4.239 4.320 0.002 0.000 0.202 78 K C 1.625 178.184 176.600 -0.069 0.000 1.048 78 K CA 1.105 57.387 56.287 -0.009 0.000 0.948 78 K CB -0.177 32.264 32.500 -0.099 0.000 0.742 78 K HN 0.195 nan 8.250 nan 0.000 0.458 79 Y N -0.197 120.102 120.300 -0.001 0.000 2.517 79 Y HA -0.073 4.477 4.550 0.001 0.000 0.281 79 Y C 2.079 177.981 175.900 0.004 0.000 1.125 79 Y CA 0.001 58.104 58.100 0.005 0.000 1.283 79 Y CB -0.231 38.237 38.460 0.014 0.000 1.042 79 Y HN -0.228 nan 8.280 nan 0.000 0.547 80 V N 1.966 121.963 119.914 0.137 0.000 2.255 80 V HA -0.246 3.875 4.120 0.002 0.000 0.247 80 V C -0.168 175.950 176.094 0.040 0.000 1.051 80 V CA 2.200 64.547 62.300 0.078 0.000 1.018 80 V CB -1.796 30.056 31.823 0.048 0.000 0.641 80 V HN 0.286 nan 8.190 nan 0.000 0.445 81 P HA -0.079 nan 4.420 nan 0.000 0.226 81 P C 1.452 178.746 177.300 -0.010 0.000 1.153 81 P CA 1.239 64.335 63.100 -0.007 0.000 0.777 81 P CB -0.016 31.670 31.700 -0.023 0.000 0.794 82 L N -1.489 119.733 121.223 -0.002 0.000 2.567 82 L HA 0.166 4.507 4.340 0.002 0.000 0.225 82 L C 1.518 178.407 176.870 0.031 0.000 1.119 82 L CA 0.347 55.186 54.840 -0.001 0.000 0.871 82 L CB -0.220 41.822 42.059 -0.028 0.000 1.036 82 L HN -0.113 nan 8.230 nan 0.000 0.459 83 L N -0.742 120.506 121.223 0.041 0.000 3.291 83 L HA 0.197 4.538 4.340 0.002 0.000 0.307 83 L C 1.297 178.165 176.870 -0.003 0.000 1.303 83 L CA -0.093 54.773 54.840 0.043 0.000 0.949 83 L CB 0.391 42.503 42.059 0.089 0.000 1.375 83 L HN 0.009 nan 8.230 nan 0.000 0.596 84 K N -0.026 120.361 120.400 -0.023 0.000 2.209 84 K HA -0.116 4.205 4.320 0.002 0.000 0.204 84 K C 1.862 178.406 176.600 -0.092 0.000 1.048 84 K CA 1.818 58.077 56.287 -0.047 0.000 0.940 84 K CB -0.061 32.413 32.500 -0.043 0.000 0.729 84 K HN 0.444 nan 8.250 nan 0.000 0.451 85 T N -2.161 112.322 114.554 -0.118 0.000 3.129 85 T HA 0.104 4.455 4.350 0.002 0.000 0.251 85 T C 1.022 175.540 174.700 -0.303 0.000 1.117 85 T CA -0.245 61.733 62.100 -0.204 0.000 1.034 85 T CB 0.216 68.949 68.868 -0.225 0.000 0.968 85 T HN -0.143 nan 8.240 nan 0.000 0.526 86 S N 1.392 116.969 115.700 -0.205 0.000 2.640 86 S HA 0.347 4.818 4.470 0.002 0.000 0.262 86 S C 1.075 175.477 174.600 -0.330 0.000 1.232 86 S CA -0.779 57.301 58.200 -0.201 0.000 0.988 86 S CB 0.609 63.806 63.200 -0.006 0.000 1.034 86 S HN 0.395 nan 8.310 nan 0.000 0.569 87 N N -0.144 118.255 118.700 -0.502 0.000 2.516 87 N HA 0.099 4.840 4.740 0.002 0.000 0.197 87 N C -0.037 175.100 175.510 -0.623 0.000 1.064 87 N CA 0.242 52.759 53.050 -0.890 0.000 0.866 87 N CB 0.458 37.680 38.487 -2.108 0.000 1.255 87 N HN 0.568 nan 8.380 nan 0.000 0.447 88 Q N 0.668 120.223 119.800 -0.408 0.000 2.331 88 Q HA 0.473 4.814 4.340 0.002 0.000 0.272 88 Q C -1.841 174.185 176.000 0.044 0.000 1.062 88 Q CA -0.437 55.364 55.803 -0.002 0.000 0.806 88 Q CB 1.887 30.757 28.738 0.219 0.000 1.312 88 Q HN 0.029 nan 8.270 nan 0.000 0.431 89 L N 2.985 124.274 121.223 0.111 0.000 2.325 89 L HA 0.545 4.886 4.340 0.002 0.000 0.281 89 L C -0.758 176.198 176.870 0.142 0.000 1.004 89 L CA -0.677 54.233 54.840 0.116 0.000 0.823 89 L CB 2.138 44.275 42.059 0.129 0.000 1.236 89 L HN 0.660 nan 8.230 nan 0.000 0.415 90 T N 3.657 118.272 114.554 0.101 0.000 2.772 90 T HA 0.547 4.898 4.350 0.002 0.000 0.288 90 T C -0.417 174.305 174.700 0.037 0.000 0.994 90 T CA -0.348 61.753 62.100 0.002 0.000 0.951 90 T CB 0.580 69.408 68.868 -0.065 0.000 0.933 90 T HN 0.327 nan 8.240 nan 0.000 0.447 91 F N 0.498 120.420 119.950 -0.046 0.000 2.541 91 F HA 0.633 5.161 4.527 0.001 0.000 0.331 91 F C 0.126 175.851 175.800 -0.125 0.000 1.057 91 F CA -1.329 56.629 58.000 -0.070 0.000 0.975 91 F CB 0.882 39.852 39.000 -0.050 0.000 1.246 91 F HN 0.399 nan 8.300 nan 0.000 0.484 92 H N 1.897 121.024 119.070 0.096 0.000 2.527 92 H HA 0.128 4.685 4.556 0.001 0.000 0.321 92 H C 0.369 175.847 175.328 0.249 0.000 1.087 92 H CA -0.095 55.989 56.048 0.059 0.000 1.337 92 H CB 1.507 31.185 29.762 -0.140 0.000 1.440 92 H HN 0.871 nan 8.280 nan 0.000 0.490 93 F N 3.512 123.539 119.950 0.128 0.000 2.161 93 F HA -0.209 4.319 4.527 0.001 0.000 0.300 93 F C 1.634 177.561 175.800 0.211 0.000 1.089 93 F CA 1.591 59.686 58.000 0.158 0.000 1.282 93 F CB 0.166 39.211 39.000 0.076 0.000 1.010 93 F HN 0.556 nan 8.300 nan 0.000 0.485 94 E N 0.257 120.637 120.200 0.300 0.000 2.204 94 E HA -0.044 4.307 4.350 0.002 0.000 0.194 94 E C 2.253 178.974 176.600 0.201 0.000 0.989 94 E CA 0.993 57.511 56.400 0.197 0.000 0.824 94 E CB -0.597 29.314 29.700 0.351 0.000 0.756 94 E HN 0.435 nan 8.360 nan 0.000 0.477 95 A N 0.195 123.124 122.820 0.181 0.000 2.015 95 A HA -0.077 4.244 4.320 0.002 0.000 0.219 95 A C 1.333 178.904 177.584 -0.021 0.000 1.163 95 A CA 0.884 52.929 52.037 0.013 0.000 0.646 95 A CB -0.036 18.819 19.000 -0.243 0.000 0.806 95 A HN 0.165 nan 8.150 nan 0.000 0.448 96 L N 0.008 121.229 121.223 -0.004 0.000 2.984 96 L HA 0.257 4.598 4.340 0.002 0.000 0.246 96 L C 0.199 177.007 176.870 -0.104 0.000 1.268 96 L CA 0.077 54.888 54.840 -0.049 0.000 1.054 96 L CB -1.308 40.740 42.059 -0.017 0.000 1.393 96 L HN 0.477 nan 8.230 nan 0.000 0.532 97 N N 0.510 119.146 118.700 -0.106 0.000 2.708 97 N HA -0.291 4.450 4.740 0.002 0.000 0.249 97 N C -0.182 175.166 175.510 -0.270 0.000 1.097 97 N CA 0.644 53.613 53.050 -0.135 0.000 0.710 97 N CB -0.764 37.675 38.487 -0.080 0.000 1.032 97 N HN 0.494 nan 8.380 nan 0.000 0.551 98 E N -0.745 119.117 120.200 -0.563 0.000 2.539 98 E HA -0.251 4.100 4.350 0.002 0.000 0.253 98 E C -0.593 175.640 176.600 -0.612 0.000 1.145 98 E CA 1.215 56.892 56.400 -1.205 0.000 0.738 98 E CB -0.986 28.250 29.700 -0.774 0.000 1.308 98 E HN 0.666 nan 8.360 nan 0.000 0.409 99 D N -0.505 119.724 120.400 -0.285 0.000 2.303 99 D HA 0.154 4.795 4.640 0.002 0.000 0.236 99 D C 0.746 177.093 176.300 0.079 0.000 1.068 99 D CA -0.305 53.665 54.000 -0.050 0.000 0.830 99 D CB 1.541 42.323 40.800 -0.031 0.000 1.109 99 D HN -0.195 nan 8.370 nan 0.000 0.496 100 T N 2.343 117.003 114.554 0.177 0.000 2.653 100 T HA -0.203 4.148 4.350 0.002 0.000 0.268 100 T C 1.441 176.226 174.700 0.142 0.000 1.035 100 T CA 1.394 63.622 62.100 0.213 0.000 1.154 100 T CB 0.023 68.995 68.868 0.174 0.000 0.862 100 T HN 0.496 nan 8.240 nan 0.000 0.441 101 E N 1.025 121.280 120.200 0.092 0.000 2.085 101 E HA -0.096 4.255 4.350 0.002 0.000 0.194 101 E C 2.452 179.085 176.600 0.056 0.000 0.994 101 E CA 1.060 57.499 56.400 0.065 0.000 0.801 101 E CB -0.288 29.439 29.700 0.044 0.000 0.743 101 E HN 0.495 nan 8.360 nan 0.000 0.453 102 R N -0.045 120.483 120.500 0.046 0.000 2.092 102 R HA -0.057 4.284 4.340 0.002 0.000 0.231 102 R C 2.587 178.903 176.300 0.026 0.000 1.119 102 R CA 1.304 57.414 56.100 0.017 0.000 0.970 102 R CB -0.396 29.901 30.300 -0.005 0.000 0.864 102 R HN 0.192 nan 8.270 nan 0.000 0.440 103 C N 0.457 119.830 119.300 0.121 0.000 2.446 103 C HA -0.018 4.443 4.460 0.002 0.000 0.277 103 C C 2.545 177.667 174.990 0.220 0.000 1.275 103 C CA 0.345 59.516 59.018 0.256 0.000 1.727 103 C CB -0.686 27.327 27.740 0.456 0.000 2.010 103 C HN 0.431 nan 8.230 nan 0.000 0.486 104 I N 0.709 121.369 120.570 0.151 0.000 2.226 104 I HA -0.242 3.929 4.170 0.002 0.000 0.245 104 I C 2.742 178.902 176.117 0.072 0.000 1.100 104 I CA 1.571 62.937 61.300 0.109 0.000 1.374 104 I CB -0.529 37.519 38.000 0.081 0.000 1.057 104 I HN 0.321 nan 8.210 nan 0.000 0.413 105 Q N 1.239 121.064 119.800 0.041 0.000 2.084 105 Q HA -0.176 4.165 4.340 0.002 0.000 0.202 105 Q C 2.144 178.137 176.000 -0.013 0.000 0.978 105 Q CA 1.693 57.502 55.803 0.011 0.000 0.844 105 Q CB -0.390 28.346 28.738 -0.003 0.000 0.898 105 Q HN 0.507 nan 8.270 nan 0.000 0.426 106 L N -0.530 120.655 121.223 -0.063 0.000 2.056 106 L HA -0.121 4.219 4.340 0.002 0.000 0.207 106 L C 2.096 178.955 176.870 -0.017 0.000 1.078 106 L CA 1.309 56.058 54.840 -0.152 0.000 0.749 106 L CB -0.591 41.159 42.059 -0.515 0.000 0.901 106 L HN 0.390 nan 8.230 nan 0.000 0.433 107 A N -0.021 122.867 122.820 0.113 0.000 1.908 107 A HA -0.259 4.062 4.320 0.002 0.000 0.218 107 A C 2.235 179.877 177.584 0.097 0.000 1.181 107 A CA 1.859 54.010 52.037 0.190 0.000 0.627 107 A CB -0.394 18.727 19.000 0.202 0.000 0.818 107 A HN 0.395 nan 8.150 nan 0.000 0.445 108 K N -0.363 120.074 120.400 0.062 0.000 2.032 108 K HA -0.184 4.137 4.320 0.002 0.000 0.209 108 K C 2.001 178.622 176.600 0.034 0.000 1.048 108 K CA 1.744 58.056 56.287 0.040 0.000 0.927 108 K CB -0.221 32.296 32.500 0.028 0.000 0.712 108 K HN 0.651 nan 8.250 nan 0.000 0.441 109 E N 0.690 120.904 120.200 0.024 0.000 2.077 109 E HA -0.166 4.185 4.350 0.002 0.000 0.193 109 E C 2.098 178.718 176.600 0.033 0.000 0.989 109 E CA 1.023 57.433 56.400 0.017 0.000 0.800 109 E CB -0.125 29.573 29.700 -0.003 0.000 0.746 109 E HN 0.280 nan 8.360 nan 0.000 0.452 110 I N 0.944 121.546 120.570 0.054 0.000 2.179 110 I HA -0.260 3.911 4.170 0.002 0.000 0.242 110 I C 2.371 178.535 176.117 0.078 0.000 1.088 110 I CA 0.864 62.211 61.300 0.079 0.000 1.357 110 I CB -0.175 37.904 38.000 0.132 0.000 1.051 110 I HN 0.033 nan 8.210 nan 0.000 0.409 111 R N 0.641 121.186 120.500 0.075 0.000 2.120 111 R HA -0.129 4.212 4.340 0.002 0.000 0.234 111 R C 1.465 177.797 176.300 0.052 0.000 1.123 111 R CA 1.129 57.269 56.100 0.067 0.000 0.975 111 R CB -1.011 29.318 30.300 0.048 0.000 0.866 111 R HN 0.361 nan 8.270 nan 0.000 0.446 112 D N 0.345 120.769 120.400 0.040 0.000 2.371 112 D HA -0.040 4.601 4.640 0.002 0.000 0.221 112 D C 0.686 177.001 176.300 0.025 0.000 0.986 112 D CA 0.533 54.549 54.000 0.028 0.000 0.899 112 D CB -0.122 40.690 40.800 0.020 0.000 0.902 112 D HN 0.194 nan 8.370 nan 0.000 0.530 113 N N 0.967 119.685 118.700 0.030 0.000 2.235 113 N HA -0.011 4.729 4.740 0.002 0.000 0.209 113 N C -0.397 175.126 175.510 0.023 0.000 1.122 113 N CA -0.043 53.019 53.050 0.020 0.000 0.845 113 N CB 0.374 38.873 38.487 0.019 0.000 1.004 113 N HN 0.004 nan 8.380 nan 0.000 0.499 114 N N 0.746 119.471 118.700 0.041 0.000 2.740 114 N HA -0.176 4.565 4.740 0.002 0.000 0.248 114 N C -0.975 174.577 175.510 0.071 0.000 1.062 114 N CA 0.805 53.888 53.050 0.056 0.000 0.704 114 N CB -1.406 37.099 38.487 0.030 0.000 0.968 114 N HN 0.377 nan 8.380 nan 0.000 0.547 115 L N -1.071 120.213 121.223 0.101 0.000 2.341 115 L HA 0.574 4.915 4.340 0.002 0.000 0.267 115 L C 0.367 177.404 176.870 0.279 0.000 1.009 115 L CA -0.971 53.943 54.840 0.124 0.000 0.819 115 L CB 0.938 43.036 42.059 0.066 0.000 1.323 115 L HN -0.072 nan 8.230 nan 0.000 0.425 116 W N 1.033 122.346 121.300 0.022 0.000 2.184 116 W HA 0.362 5.023 4.660 0.002 0.000 0.338 116 W C 0.027 176.587 176.519 0.068 0.000 1.257 116 W CA -0.802 56.591 57.345 0.079 0.000 1.243 116 W CB 0.978 30.540 29.460 0.170 0.000 1.122 116 W HN 0.319 nan 8.180 nan 0.000 0.585 117 C N 3.558 122.986 119.300 0.214 0.000 2.369 117 C HA 0.914 5.375 4.460 0.002 0.000 0.322 117 C C 0.351 175.381 174.990 0.068 0.000 1.258 117 C CA -0.286 58.822 59.018 0.150 0.000 1.487 117 C CB -0.339 27.481 27.740 0.133 0.000 2.165 117 C HN 0.734 nan 8.230 nan 0.000 0.483 118 G N 4.583 113.400 108.800 0.028 0.000 2.473 118 G HA2 0.740 4.701 3.960 0.002 0.000 0.321 118 G HA3 0.740 4.701 3.960 0.002 0.000 0.321 118 G C -1.613 173.071 174.900 -0.361 0.000 1.200 118 G CA -0.479 44.568 45.100 -0.087 0.000 0.963 118 G HN 0.975 nan 8.290 nan 0.000 0.483 119 I N 0.406 120.723 120.570 -0.422 0.000 2.582 119 I HA 0.619 4.790 4.170 0.002 0.000 0.292 119 I C -0.506 175.345 176.117 -0.443 0.000 1.066 119 I CA -0.647 60.264 61.300 -0.649 0.000 1.053 119 I CB 2.217 39.851 38.000 -0.610 0.000 1.241 119 I HN 0.540 nan 8.210 nan 0.000 0.421 120 S N 7.291 122.691 115.700 -0.500 0.000 2.568 120 S HA 0.783 5.254 4.470 0.002 0.000 0.302 120 S C -0.782 173.705 174.600 -0.190 0.000 1.082 120 S CA -0.698 57.237 58.200 -0.441 0.000 1.009 120 S CB 1.296 64.026 63.200 -0.782 0.000 1.069 120 S HN 0.495 nan 8.310 nan 0.000 0.500 121 I N 0.701 121.263 120.570 -0.013 0.000 2.545 121 I HA 0.610 4.781 4.170 0.002 0.000 0.292 121 I C -0.507 175.739 176.117 0.215 0.000 1.040 121 I CA -1.054 60.342 61.300 0.159 0.000 1.068 121 I CB 1.810 39.836 38.000 0.043 0.000 1.251 121 I HN 0.392 nan 8.210 nan 0.000 0.424 122 K N 4.485 125.050 120.400 0.275 0.000 2.138 122 K HA 0.329 4.650 4.320 0.002 0.000 0.251 122 K C -1.793 174.862 176.600 0.091 0.000 1.015 122 K CA -1.269 55.132 56.287 0.189 0.000 0.917 122 K CB 0.643 33.228 32.500 0.142 0.000 1.021 122 K HN 0.344 nan 8.250 nan 0.000 0.485 123 P HA -0.225 nan 4.420 nan 0.000 0.217 123 P C 0.232 177.532 177.300 -0.000 0.000 1.158 123 P CA 1.749 64.851 63.100 0.003 0.000 0.887 123 P CB 0.179 31.872 31.700 -0.012 0.000 0.792 124 K N -1.691 118.716 120.400 0.012 0.000 2.525 124 K HA 0.069 4.390 4.320 0.002 0.000 0.192 124 K C 0.221 176.837 176.600 0.026 0.000 1.029 124 K CA 0.480 56.772 56.287 0.009 0.000 1.029 124 K CB -0.349 32.153 32.500 0.003 0.000 0.814 124 K HN 0.177 nan 8.250 nan 0.000 0.503 125 T N 1.694 116.279 114.554 0.053 0.000 2.771 125 T HA 0.024 4.375 4.350 0.002 0.000 0.291 125 T C -0.402 174.317 174.700 0.031 0.000 0.954 125 T CA -0.633 61.518 62.100 0.085 0.000 1.045 125 T CB 1.130 70.103 68.868 0.175 0.000 0.917 125 T HN 0.040 nan 8.240 nan 0.000 0.484 126 D N 2.792 123.203 120.400 0.019 0.000 2.401 126 D HA 0.031 4.672 4.640 0.002 0.000 0.254 126 D C 1.440 177.675 176.300 -0.109 0.000 1.192 126 D CA -0.562 53.406 54.000 -0.053 0.000 0.885 126 D CB 0.837 41.611 40.800 -0.043 0.000 1.147 126 D HN 0.252 nan 8.370 nan 0.000 0.478 127 V N 3.556 123.362 119.914 -0.179 0.000 2.392 127 V HA -0.297 3.824 4.120 0.002 0.000 0.249 127 V C 2.174 178.113 176.094 -0.258 0.000 1.059 127 V CA 1.580 63.751 62.300 -0.215 0.000 1.051 127 V CB -1.002 30.686 31.823 -0.224 0.000 0.658 127 V HN 0.600 nan 8.190 nan 0.000 0.455 128 Q N 0.369 119.945 119.800 -0.374 0.000 2.291 128 Q HA -0.184 4.156 4.340 0.002 0.000 0.206 128 Q C 2.175 178.125 176.000 -0.083 0.000 0.976 128 Q CA 1.212 56.855 55.803 -0.267 0.000 0.875 128 Q CB -0.307 28.257 28.738 -0.290 0.000 0.927 128 Q HN 0.666 nan 8.270 nan 0.000 0.450 129 K N 0.359 120.700 120.400 -0.099 0.000 2.362 129 K HA -0.048 4.273 4.320 0.002 0.000 0.200 129 K C 1.670 178.159 176.600 -0.184 0.000 1.046 129 K CA 0.580 56.846 56.287 -0.033 0.000 0.952 129 K CB 0.123 32.696 32.500 0.122 0.000 0.753 129 K HN 0.222 nan 8.250 nan 0.000 0.466 130 L N 0.120 121.164 121.223 -0.299 0.000 2.418 130 L HA -0.067 4.274 4.340 0.002 0.000 0.218 130 L C 1.977 178.792 176.870 -0.092 0.000 1.125 130 L CA 0.088 54.722 54.840 -0.344 0.000 0.835 130 L CB -0.236 41.607 42.059 -0.360 0.000 0.953 130 L HN -0.068 nan 8.230 nan 0.000 0.454 131 V N 1.012 120.958 119.914 0.053 0.000 2.250 131 V HA -0.246 3.875 4.120 0.002 0.000 0.253 131 V C -0.043 176.119 176.094 0.113 0.000 1.065 131 V CA 2.352 64.754 62.300 0.171 0.000 1.039 131 V CB -1.640 30.314 31.823 0.218 0.000 0.647 131 V HN 0.361 nan 8.190 nan 0.000 0.446 132 P HA -0.147 nan 4.420 nan 0.000 0.216 132 P C 1.748 179.083 177.300 0.058 0.000 1.153 132 P CA 1.636 64.783 63.100 0.078 0.000 0.858 132 P CB -0.061 31.692 31.700 0.088 0.000 0.789 133 I N -1.675 118.916 120.570 0.035 0.000 2.233 133 I HA -0.176 3.995 4.170 0.002 0.000 0.243 133 I C 2.244 178.334 176.117 -0.045 0.000 1.093 133 I CA 1.164 62.474 61.300 0.017 0.000 1.380 133 I CB -0.721 37.289 38.000 0.016 0.000 1.067 133 I HN -0.136 nan 8.210 nan 0.000 0.413 134 L N 0.448 121.602 121.223 -0.116 0.000 2.131 134 L HA -0.208 4.133 4.340 0.002 0.000 0.210 134 L C 1.803 178.585 176.870 -0.146 0.000 1.092 134 L CA 1.039 55.714 54.840 -0.276 0.000 0.759 134 L CB -0.696 40.999 42.059 -0.606 0.000 0.903 134 L HN 0.266 nan 8.230 nan 0.000 0.435 135 D N -0.595 119.829 120.400 0.039 0.000 2.310 135 D HA -0.124 4.517 4.640 0.002 0.000 0.212 135 D C 2.190 178.521 176.300 0.053 0.000 0.965 135 D CA 1.564 55.635 54.000 0.119 0.000 0.879 135 D CB -0.020 40.857 40.800 0.127 0.000 0.921 135 D HN 0.398 nan 8.370 nan 0.000 0.510 136 T N -2.394 112.170 114.554 0.017 0.000 3.085 136 T HA -0.075 4.276 4.350 0.002 0.000 0.263 136 T C 0.940 175.636 174.700 -0.007 0.000 1.127 136 T CA 0.252 62.359 62.100 0.012 0.000 1.103 136 T CB 0.094 68.971 68.868 0.015 0.000 0.921 136 T HN -0.031 nan 8.240 nan 0.000 0.510 137 N N 0.096 118.776 118.700 -0.034 0.000 2.878 137 N HA -0.136 4.605 4.740 0.002 0.000 0.247 137 N C 0.606 176.073 175.510 -0.072 0.000 1.021 137 N CA 0.992 54.008 53.050 -0.057 0.000 0.873 137 N CB -1.751 36.718 38.487 -0.029 0.000 1.128 137 N HN 0.451 nan 8.380 nan 0.000 0.571 138 L N -0.009 121.181 121.223 -0.055 0.000 2.395 138 L HA 0.096 4.437 4.340 0.002 0.000 0.218 138 L C 0.717 177.547 176.870 -0.066 0.000 1.130 138 L CA 0.709 55.525 54.840 -0.040 0.000 0.826 138 L CB 0.014 42.076 42.059 0.004 0.000 0.941 138 L HN 0.099 nan 8.230 nan 0.000 0.451 139 I N 0.719 121.224 120.570 -0.109 0.000 2.325 139 I HA 0.056 4.226 4.170 0.002 0.000 0.291 139 I C 0.796 176.794 176.117 -0.199 0.000 1.019 139 I CA 0.231 61.446 61.300 -0.141 0.000 1.302 139 I CB 0.984 38.877 38.000 -0.178 0.000 1.401 139 I HN 0.172 nan 8.210 nan 0.000 0.485 140 N N 3.775 122.347 118.700 -0.214 0.000 2.333 140 N HA 0.008 4.749 4.740 0.002 0.000 0.178 140 N C 0.061 175.455 175.510 -0.193 0.000 1.018 140 N CA 0.808 53.645 53.050 -0.356 0.000 0.882 140 N CB 0.636 38.744 38.487 -0.633 0.000 0.984 140 N HN 0.564 nan 8.380 nan 0.000 0.434 141 T N 0.474 114.986 114.554 -0.070 0.000 2.956 141 T HA 0.388 4.739 4.350 0.002 0.000 0.312 141 T C -0.737 173.915 174.700 -0.080 0.000 1.151 141 T CA -0.510 61.587 62.100 -0.006 0.000 1.024 141 T CB 3.120 72.100 68.868 0.186 0.000 1.140 141 T HN -0.344 nan 8.240 nan 0.000 0.473 142 V N 3.292 123.148 119.914 -0.096 0.000 2.409 142 V HA 0.476 4.597 4.120 0.002 0.000 0.291 142 V C -0.305 175.725 176.094 -0.107 0.000 1.020 142 V CA -0.818 61.399 62.300 -0.138 0.000 0.848 142 V CB 1.609 33.348 31.823 -0.141 0.000 0.990 142 V HN 0.763 nan 8.190 nan 0.000 0.430 143 L N 6.455 127.589 121.223 -0.148 0.000 2.259 143 L HA 0.508 4.849 4.340 0.002 0.000 0.288 143 L C -0.538 176.266 176.870 -0.110 0.000 1.051 143 L CA -0.373 54.385 54.840 -0.138 0.000 0.824 143 L CB 1.189 43.104 42.059 -0.241 0.000 1.206 143 L HN 0.451 nan 8.230 nan 0.000 0.429 144 V N 6.303 126.179 119.914 -0.063 0.000 2.372 144 V HA 0.172 4.293 4.120 0.002 0.000 0.261 144 V C 0.704 176.792 176.094 -0.010 0.000 1.055 144 V CA -0.427 61.851 62.300 -0.037 0.000 0.930 144 V CB 0.943 32.743 31.823 -0.038 0.000 1.031 144 V HN 0.701 nan 8.190 nan 0.000 0.479 145 M N 4.585 124.205 119.600 0.032 0.000 2.246 145 M HA 0.115 4.596 4.480 0.002 0.000 0.350 145 M C 1.146 177.448 176.300 0.003 0.000 1.406 145 M CA 0.383 55.726 55.300 0.072 0.000 1.089 145 M CB 0.646 33.338 32.600 0.153 0.000 1.782 145 M HN 0.773 nan 8.290 nan 0.000 0.457 146 T N 0.117 114.665 114.554 -0.009 0.000 3.134 146 T HA 0.454 4.805 4.350 0.002 0.000 0.260 146 T C 0.340 174.981 174.700 -0.098 0.000 1.027 146 T CA -0.418 61.600 62.100 -0.137 0.000 0.913 146 T CB 0.013 68.770 68.868 -0.185 0.000 1.046 146 T HN 0.475 nan 8.240 nan 0.000 0.553 147 V N 0.290 120.204 119.914 -0.000 0.000 3.242 147 V HA 0.345 4.466 4.120 0.002 0.000 0.298 147 V C -1.643 174.483 176.094 0.053 0.000 1.352 147 V CA -1.204 61.113 62.300 0.029 0.000 1.052 147 V CB 2.583 34.452 31.823 0.076 0.000 1.101 147 V HN 0.370 nan 8.190 nan 0.000 0.446 148 E N 5.605 125.835 120.200 0.049 0.000 2.220 148 E HA 0.226 4.577 4.350 0.002 0.000 0.272 148 E C -2.373 174.271 176.600 0.072 0.000 1.099 148 E CA -1.253 55.175 56.400 0.046 0.000 0.907 148 E CB 0.516 30.236 29.700 0.034 0.000 1.022 148 E HN 0.465 nan 8.360 nan 0.000 0.428 149 P HA -0.061 nan 4.420 nan 0.000 0.267 149 P C 0.604 177.893 177.300 -0.017 0.000 1.200 149 P CA 0.482 63.615 63.100 0.055 0.000 0.772 149 P CB 1.234 32.981 31.700 0.079 0.000 0.855 150 G N 1.147 109.895 108.800 -0.085 0.000 3.134 150 G HA2 -0.084 3.877 3.960 0.002 0.000 0.195 150 G HA3 -0.084 3.877 3.960 0.002 0.000 0.195 150 G C -0.499 173.992 174.900 -0.681 0.000 1.054 150 G CA -0.464 44.426 45.100 -0.350 0.000 0.828 150 G HN 0.454 nan 8.290 nan 0.000 0.462 151 F N 0.682 120.642 119.950 0.017 0.000 2.613 151 F HA 0.710 5.238 4.527 0.001 0.000 0.310 151 F C 0.741 176.570 175.800 0.049 0.000 1.085 151 F CA -0.302 57.715 58.000 0.028 0.000 0.945 151 F CB 1.719 40.730 39.000 0.018 0.000 1.298 151 F HN 0.323 nan 8.300 nan 0.000 0.455 152 G N -0.487 108.465 108.800 0.254 0.000 2.535 152 G HA2 0.469 4.430 3.960 0.002 0.000 0.303 152 G HA3 0.469 4.430 3.960 0.002 0.000 0.303 152 G C 0.722 175.721 174.900 0.165 0.000 1.237 152 G CA -0.315 44.894 45.100 0.182 0.000 0.986 152 G HN 1.501 nan 8.290 nan 0.000 0.494 153 G N -1.762 107.117 108.800 0.132 0.000 2.179 153 G HA2 -0.250 3.711 3.960 0.002 0.000 0.260 153 G HA3 -0.250 3.711 3.960 0.002 0.000 0.260 153 G C 0.487 175.442 174.900 0.091 0.000 0.977 153 G CA 0.830 45.992 45.100 0.104 0.000 0.641 153 G HN 0.802 nan 8.290 nan 0.000 0.533 154 Q N 0.559 120.422 119.800 0.105 0.000 2.318 154 Q HA 0.555 4.896 4.340 0.002 0.000 0.222 154 Q C 0.721 176.782 176.000 0.101 0.000 1.003 154 Q CA 0.160 56.017 55.803 0.089 0.000 0.936 154 Q CB 0.976 29.770 28.738 0.093 0.000 1.204 154 Q HN 0.638 nan 8.270 nan 0.000 0.524 155 S N 0.186 115.941 115.700 0.091 0.000 2.537 155 S HA 0.284 4.755 4.470 0.002 0.000 0.275 155 S C -0.384 174.307 174.600 0.152 0.000 1.272 155 S CA -0.815 57.458 58.200 0.121 0.000 1.050 155 S CB 0.353 63.610 63.200 0.095 0.000 0.961 155 S HN 0.484 nan 8.310 nan 0.000 0.496 156 F N 3.222 123.192 119.950 0.033 0.000 2.602 156 F HA 0.237 4.766 4.527 0.002 0.000 0.385 156 F C 0.322 176.141 175.800 0.032 0.000 1.063 156 F CA -0.143 57.871 58.000 0.025 0.000 1.233 156 F CB 0.102 39.112 39.000 0.016 0.000 1.067 156 F HN 0.567 nan 8.300 nan 0.000 0.564 157 M N 7.643 126.910 119.600 -0.555 0.000 2.151 157 M HA 0.065 4.546 4.480 0.002 0.000 0.349 157 M C 1.156 177.045 176.300 -0.685 0.000 1.284 157 M CA -0.216 54.829 55.300 -0.426 0.000 1.173 157 M CB 0.592 33.025 32.600 -0.279 0.000 1.469 157 M HN 0.687 nan 8.290 nan 0.000 0.439 158 H N 3.015 121.838 119.070 -0.413 0.000 2.489 158 H HA -0.138 4.419 4.556 0.001 0.000 0.293 158 H C 1.163 176.360 175.328 -0.217 0.000 1.066 158 H CA 1.869 57.782 56.048 -0.226 0.000 1.305 158 H CB 0.321 30.113 29.762 0.050 0.000 1.386 158 H HN 0.719 nan 8.280 nan 0.000 0.551 159 D N -0.567 119.818 120.400 -0.025 0.000 2.378 159 D HA -0.114 4.527 4.640 0.002 0.000 0.227 159 D C 1.524 177.753 176.300 -0.118 0.000 1.012 159 D CA 0.222 54.204 54.000 -0.030 0.000 0.905 159 D CB -0.228 40.554 40.800 -0.031 0.000 0.895 159 D HN 0.282 nan 8.370 nan 0.000 0.532 160 M N -0.324 119.139 119.600 -0.229 0.000 2.502 160 M HA 0.135 4.616 4.480 0.002 0.000 0.243 160 M C 1.437 177.598 176.300 -0.233 0.000 1.130 160 M CA 0.159 55.328 55.300 -0.218 0.000 1.055 160 M CB -0.157 32.286 32.600 -0.261 0.000 1.457 160 M HN 0.009 nan 8.290 nan 0.000 0.488 161 M N -0.228 119.171 119.600 -0.335 0.000 2.358 161 M HA -0.027 4.453 4.480 0.002 0.000 0.264 161 M C 2.144 178.262 176.300 -0.303 0.000 1.064 161 M CA 1.097 56.096 55.300 -0.503 0.000 1.093 161 M CB -1.929 30.017 32.600 -1.091 0.000 1.401 161 M HN 0.313 nan 8.290 nan 0.000 0.440 162 G N 0.510 109.223 108.800 -0.145 0.000 2.422 162 G HA2 -0.210 3.751 3.960 0.002 0.000 0.218 162 G HA3 -0.210 3.751 3.960 0.002 0.000 0.218 162 G C 1.813 176.732 174.900 0.031 0.000 1.146 162 G CA 0.550 45.641 45.100 -0.015 0.000 0.769 162 G HN 0.432 nan 8.290 nan 0.000 0.547 163 K N 0.049 120.439 120.400 -0.017 0.000 2.057 163 K HA -0.008 4.312 4.320 0.002 0.000 0.207 163 K C 2.561 179.221 176.600 0.099 0.000 1.049 163 K CA 1.053 57.355 56.287 0.026 0.000 0.931 163 K CB -0.311 32.170 32.500 -0.031 0.000 0.714 163 K HN 0.216 nan 8.250 nan 0.000 0.440 164 V N 1.281 121.213 119.914 0.030 0.000 2.295 164 V HA -0.252 3.869 4.120 0.002 0.000 0.246 164 V C 2.210 178.362 176.094 0.097 0.000 1.049 164 V CA 1.919 64.247 62.300 0.046 0.000 1.024 164 V CB -0.449 31.375 31.823 0.003 0.000 0.648 164 V HN 0.257 nan 8.190 nan 0.000 0.447 165 S N -0.315 115.465 115.700 0.134 0.000 2.368 165 S HA -0.191 4.280 4.470 0.002 0.000 0.225 165 S C 1.769 176.440 174.600 0.118 0.000 1.030 165 S CA 1.870 60.155 58.200 0.143 0.000 0.999 165 S CB -0.497 62.827 63.200 0.205 0.000 0.844 165 S HN 0.605 nan 8.310 nan 0.000 0.459 166 F N 2.401 122.365 119.950 0.023 0.000 2.069 166 F HA -0.143 4.385 4.527 0.002 0.000 0.298 166 F C 1.804 177.622 175.800 0.031 0.000 1.113 166 F CA 1.413 59.422 58.000 0.015 0.000 1.214 166 F CB -0.454 38.552 39.000 0.010 0.000 0.978 166 F HN 0.095 nan 8.300 nan 0.000 0.474 167 L N -0.154 121.141 121.223 0.120 0.000 2.017 167 L HA -0.200 4.141 4.340 0.002 0.000 0.208 167 L C 2.625 179.508 176.870 0.022 0.000 1.073 167 L CA 1.571 56.465 54.840 0.091 0.000 0.745 167 L CB -0.704 41.450 42.059 0.158 0.000 0.894 167 L HN 0.082 nan 8.230 nan 0.000 0.432 168 R N 0.897 121.399 120.500 0.004 0.000 2.096 168 R HA -0.184 4.156 4.340 0.002 0.000 0.235 168 R C 2.184 178.441 176.300 -0.072 0.000 1.127 168 R CA 1.653 57.745 56.100 -0.014 0.000 0.968 168 R CB -0.342 29.953 30.300 -0.007 0.000 0.861 168 R HN 0.209 nan 8.270 nan 0.000 0.440 169 K N 0.001 120.326 120.400 -0.125 0.000 2.097 169 K HA -0.141 4.180 4.320 0.002 0.000 0.205 169 K C 1.907 178.344 176.600 -0.272 0.000 1.050 169 K CA 1.611 57.797 56.287 -0.169 0.000 0.938 169 K CB -0.054 32.350 32.500 -0.160 0.000 0.718 169 K HN 0.116 nan 8.250 nan 0.000 0.442 170 K N -0.739 119.395 120.400 -0.443 0.000 2.186 170 K HA -0.041 4.280 4.320 0.002 0.000 0.202 170 K C -0.415 175.731 176.600 -0.756 0.000 1.052 170 K CA 0.655 56.524 56.287 -0.696 0.000 0.965 170 K CB 0.322 32.177 32.500 -1.076 0.000 0.746 170 K HN 0.062 nan 8.250 nan 0.000 0.457 171 Y N 1.250 121.444 120.300 -0.177 0.000 2.646 171 Y HA 0.188 4.739 4.550 0.001 0.000 0.334 171 Y C 0.391 176.234 175.900 -0.096 0.000 1.004 171 Y CA -0.969 57.059 58.100 -0.120 0.000 1.301 171 Y CB 1.340 39.733 38.460 -0.111 0.000 1.093 171 Y HN -0.046 nan 8.280 nan 0.000 0.530 172 K N -0.460 119.950 120.400 0.018 0.000 2.211 172 K HA -0.084 4.237 4.320 0.002 0.000 0.203 172 K C 0.292 176.899 176.600 0.011 0.000 1.050 172 K CA 1.512 57.799 56.287 0.001 0.000 0.945 172 K CB 0.182 32.670 32.500 -0.020 0.000 0.732 172 K HN 0.380 nan 8.250 nan 0.000 0.451 173 N N 0.794 119.507 118.700 0.020 0.000 2.236 173 N HA 0.051 4.792 4.740 0.002 0.000 0.196 173 N C -0.295 175.200 175.510 -0.025 0.000 1.114 173 N CA -0.153 52.896 53.050 -0.003 0.000 0.859 173 N CB 0.281 38.762 38.487 -0.010 0.000 0.982 173 N HN 0.148 nan 8.380 nan 0.000 0.493 174 L N 1.952 123.169 121.223 -0.010 0.000 2.367 174 L HA 0.185 4.525 4.340 0.002 0.000 0.275 174 L C 0.046 176.885 176.870 -0.052 0.000 1.129 174 L CA -0.231 54.572 54.840 -0.063 0.000 0.839 174 L CB 0.384 42.394 42.059 -0.082 0.000 1.133 174 L HN -0.049 nan 8.230 nan 0.000 0.453 175 N N 6.202 124.863 118.700 -0.065 0.000 2.470 175 N HA 0.255 4.996 4.740 0.002 0.000 0.268 175 N C -0.791 174.699 175.510 -0.034 0.000 1.136 175 N CA 0.183 53.217 53.050 -0.027 0.000 0.961 175 N CB 0.932 39.447 38.487 0.047 0.000 1.067 175 N HN 0.537 nan 8.380 nan 0.000 0.468 176 I N 1.890 122.436 120.570 -0.040 0.000 2.382 176 I HA 0.181 4.352 4.170 0.002 0.000 0.286 176 I C 0.213 176.298 176.117 -0.053 0.000 1.002 176 I CA -0.498 60.778 61.300 -0.040 0.000 1.135 176 I CB 1.649 39.633 38.000 -0.026 0.000 1.288 176 I HN 0.266 nan 8.210 nan 0.000 0.448 177 Q N 6.281 126.052 119.800 -0.049 0.000 2.282 177 Q HA 0.677 5.017 4.340 0.002 0.000 0.260 177 Q C -1.263 174.706 176.000 -0.052 0.000 0.964 177 Q CA -0.793 54.973 55.803 -0.061 0.000 0.880 177 Q CB 2.463 31.184 28.738 -0.029 0.000 1.286 177 Q HN 0.600 nan 8.270 nan 0.000 0.445 178 V N 0.296 120.181 119.914 -0.048 0.000 2.628 178 V HA 0.724 4.844 4.120 0.002 0.000 0.306 178 V C -1.040 175.047 176.094 -0.011 0.000 1.045 178 V CA -0.784 61.514 62.300 -0.004 0.000 0.905 178 V CB 1.897 33.753 31.823 0.054 0.000 0.997 178 V HN 0.832 nan 8.190 nan 0.000 0.436 179 D N 2.095 122.512 120.400 0.029 0.000 2.763 179 D HA 0.639 5.280 4.640 0.002 0.000 0.235 179 D C -0.312 176.052 176.300 0.105 0.000 1.334 179 D CA 0.839 54.861 54.000 0.036 0.000 0.950 179 D CB 1.374 42.181 40.800 0.013 0.000 1.433 179 D HN 1.602 nan 8.370 nan 0.000 0.580 180 G N 1.837 110.714 108.800 0.128 0.000 2.951 180 G HA2 0.500 4.461 3.960 0.002 0.000 0.508 180 G HA3 0.500 4.461 3.960 0.002 0.000 0.508 180 G C 0.658 175.688 174.900 0.216 0.000 1.203 180 G CA 0.121 45.312 45.100 0.153 0.000 1.209 180 G HN 1.404 nan 8.290 nan 0.000 0.552 181 G N 0.032 108.941 108.800 0.181 0.000 2.147 181 G HA2 -0.090 3.871 3.960 0.002 0.000 0.244 181 G HA3 -0.090 3.871 3.960 0.002 0.000 0.244 181 G C 0.485 175.462 174.900 0.128 0.000 1.005 181 G CA 0.336 45.550 45.100 0.191 0.000 0.713 181 G HN 1.429 nan 8.290 nan 0.000 0.515 182 L N 1.517 122.783 121.223 0.071 0.000 2.360 182 L HA 0.385 4.726 4.340 0.002 0.000 0.276 182 L C 0.906 177.732 176.870 -0.073 0.000 1.121 182 L CA 0.463 55.266 54.840 -0.062 0.000 0.845 182 L CB -0.042 41.991 42.059 -0.044 0.000 1.143 182 L HN 0.732 nan 8.230 nan 0.000 0.452 183 N N 2.726 121.344 118.700 -0.136 0.000 3.278 183 N HA 0.390 5.131 4.740 0.002 0.000 0.307 183 N C 0.958 176.393 175.510 -0.125 0.000 1.551 183 N CA -0.945 52.048 53.050 -0.095 0.000 0.794 183 N CB 1.323 39.775 38.487 -0.058 0.000 1.770 183 N HN 0.225 nan 8.380 nan 0.000 0.612 184 I N 0.399 120.911 120.570 -0.097 0.000 2.151 184 I HA -0.274 3.897 4.170 0.002 0.000 0.243 184 I C 2.658 178.711 176.117 -0.105 0.000 1.080 184 I CA 1.734 62.970 61.300 -0.106 0.000 1.339 184 I CB -0.319 37.630 38.000 -0.085 0.000 1.039 184 I HN 0.726 nan 8.210 nan 0.000 0.409 185 E N 0.493 120.636 120.200 -0.096 0.000 2.072 185 E HA -0.217 4.134 4.350 0.002 0.000 0.191 185 E C 2.065 178.557 176.600 -0.180 0.000 0.985 185 E CA 1.904 58.247 56.400 -0.095 0.000 0.801 185 E CB 0.070 29.737 29.700 -0.056 0.000 0.750 185 E HN 0.560 nan 8.360 nan 0.000 0.452 186 T N -2.454 111.906 114.554 -0.323 0.000 3.055 186 T HA -0.001 4.350 4.350 0.002 0.000 0.265 186 T C 1.804 176.186 174.700 -0.530 0.000 1.111 186 T CA 1.141 62.834 62.100 -0.678 0.000 1.118 186 T CB -0.101 67.984 68.868 -1.306 0.000 0.909 186 T HN -0.034 nan 8.240 nan 0.000 0.501 187 T N 1.735 116.109 114.554 -0.299 0.000 2.812 187 T HA 0.011 4.362 4.350 0.002 0.000 0.264 187 T C 1.777 176.397 174.700 -0.133 0.000 1.042 187 T CA 1.293 63.277 62.100 -0.194 0.000 1.140 187 T CB -0.221 68.561 68.868 -0.143 0.000 0.870 187 T HN 0.606 nan 8.240 nan 0.000 0.445 188 E N 0.568 120.709 120.200 -0.098 0.000 2.077 188 E HA -0.101 4.250 4.350 0.002 0.000 0.193 188 E C 2.107 178.675 176.600 -0.053 0.000 0.989 188 E CA 0.952 57.343 56.400 -0.014 0.000 0.800 188 E CB -0.181 29.532 29.700 0.022 0.000 0.746 188 E HN 0.468 nan 8.360 nan 0.000 0.452 189 I N 0.481 121.001 120.570 -0.084 0.000 2.179 189 I HA -0.259 3.912 4.170 0.002 0.000 0.242 189 I C 2.503 178.616 176.117 -0.006 0.000 1.088 189 I CA 0.940 62.220 61.300 -0.032 0.000 1.357 189 I CB -0.208 37.763 38.000 -0.047 0.000 1.051 189 I HN 0.083 nan 8.210 nan 0.000 0.409 190 S N 0.738 116.395 115.700 -0.072 0.000 2.368 190 S HA -0.160 4.311 4.470 0.002 0.000 0.225 190 S C 2.235 176.790 174.600 -0.075 0.000 1.030 190 S CA 1.364 59.555 58.200 -0.016 0.000 0.999 190 S CB -0.355 62.834 63.200 -0.017 0.000 0.844 190 S HN 0.546 nan 8.310 nan 0.000 0.459 191 A N 1.702 124.431 122.820 -0.152 0.000 1.972 191 A HA -0.090 4.231 4.320 0.002 0.000 0.219 191 A C 2.307 179.499 177.584 -0.653 0.000 1.169 191 A CA 1.845 53.743 52.037 -0.231 0.000 0.635 191 A CB -0.867 18.094 19.000 -0.065 0.000 0.810 191 A HN 0.620 nan 8.150 nan 0.000 0.446 192 S N -1.116 114.034 115.700 -0.918 0.000 2.447 192 S HA -0.166 4.305 4.470 0.002 0.000 0.233 192 S C 1.575 175.775 174.600 -0.666 0.000 1.006 192 S CA 1.226 58.631 58.200 -1.325 0.000 0.957 192 S CB -0.718 62.034 63.200 -0.747 0.000 0.773 192 S HN 0.719 nan 8.310 nan 0.000 0.507 193 H N 0.303 119.176 119.070 -0.329 0.000 2.575 193 H HA 0.306 4.863 4.556 0.001 0.000 0.267 193 H C 1.708 176.959 175.328 -0.127 0.000 0.966 193 H CA 0.695 56.642 56.048 -0.167 0.000 1.165 193 H CB 0.726 30.423 29.762 -0.108 0.000 1.433 193 H HN 0.647 nan 8.280 nan 0.000 0.544 194 G N 0.300 109.059 108.800 -0.069 0.000 2.318 194 G HA2 -0.156 3.804 3.960 0.002 0.000 0.172 194 G HA3 -0.156 3.804 3.960 0.002 0.000 0.172 194 G C 0.401 175.281 174.900 -0.034 0.000 1.002 194 G CA -0.100 44.976 45.100 -0.039 0.000 0.697 194 G HN 0.533 nan 8.290 nan 0.000 0.483 195 A N 1.037 123.832 122.820 -0.041 0.000 2.477 195 A HA 0.562 4.883 4.320 0.002 0.000 0.246 195 A C 1.207 178.754 177.584 -0.061 0.000 1.078 195 A CA 0.873 52.882 52.037 -0.047 0.000 0.770 195 A CB 0.172 19.146 19.000 -0.042 0.000 1.011 195 A HN 0.919 nan 8.150 nan 0.000 0.494 196 N N 1.394 120.048 118.700 -0.077 0.000 2.166 196 N HA 0.120 4.861 4.740 0.002 0.000 0.213 196 N C -0.492 174.917 175.510 -0.168 0.000 1.222 196 N CA 0.174 53.166 53.050 -0.096 0.000 0.900 196 N CB 0.475 38.916 38.487 -0.076 0.000 1.055 196 N HN 0.533 nan 8.380 nan 0.000 0.515 197 I N 2.234 122.690 120.570 -0.189 0.000 2.418 197 I HA 0.380 4.551 4.170 0.002 0.000 0.287 197 I C -0.856 175.139 176.117 -0.204 0.000 1.008 197 I CA -0.824 60.300 61.300 -0.293 0.000 1.104 197 I CB 2.030 39.800 38.000 -0.383 0.000 1.264 197 I HN -0.158 nan 8.210 nan 0.000 0.438 198 I N 7.138 127.585 120.570 -0.204 0.000 2.355 198 I HA 0.322 4.493 4.170 0.002 0.000 0.288 198 I C -0.040 175.999 176.117 -0.130 0.000 0.999 198 I CA -0.753 60.461 61.300 -0.142 0.000 1.163 198 I CB 1.621 39.545 38.000 -0.126 0.000 1.316 198 I HN 0.141 nan 8.210 nan 0.000 0.454 199 V N 5.932 125.768 119.914 -0.129 0.000 2.383 199 V HA 0.724 4.845 4.120 0.002 0.000 0.275 199 V C 0.421 176.484 176.094 -0.052 0.000 1.036 199 V CA -0.406 61.805 62.300 -0.148 0.000 0.889 199 V CB 1.334 32.938 31.823 -0.366 0.000 0.985 199 V HN 0.879 nan 8.190 nan 0.000 0.459 200 A N 3.662 126.484 122.820 0.002 0.000 2.398 200 A HA 0.842 5.163 4.320 0.002 0.000 0.301 200 A C 0.504 178.163 177.584 0.126 0.000 1.041 200 A CA 0.145 52.205 52.037 0.038 0.000 0.711 200 A CB 1.876 20.868 19.000 -0.014 0.000 1.240 200 A HN 0.840 nan 8.150 nan 0.000 0.420 201 G N 0.290 109.192 108.800 0.170 0.000 2.598 201 G HA2 0.249 4.210 3.960 0.002 0.000 0.225 201 G HA3 0.249 4.210 3.960 0.002 0.000 0.225 201 G C 1.158 176.236 174.900 0.298 0.000 1.631 201 G CA 1.197 46.474 45.100 0.295 0.000 0.821 201 G HN 0.601 nan 8.290 nan 0.000 0.610 202 T N 2.129 116.805 114.554 0.203 0.000 2.665 202 T HA -0.224 4.127 4.350 0.002 0.000 0.268 202 T C 2.789 177.565 174.700 0.127 0.000 1.035 202 T CA 2.504 64.705 62.100 0.168 0.000 1.151 202 T CB -0.572 68.370 68.868 0.123 0.000 0.862 202 T HN 0.490 nan 8.240 nan 0.000 0.438 203 S N 0.641 116.391 115.700 0.083 0.000 2.442 203 S HA -0.001 4.470 4.470 0.002 0.000 0.236 203 S C 1.932 176.535 174.600 0.005 0.000 1.007 203 S CA 0.792 59.014 58.200 0.038 0.000 0.965 203 S CB -0.585 62.620 63.200 0.008 0.000 0.773 203 S HN 0.547 nan 8.310 nan 0.000 0.504 204 I N -1.052 119.505 120.570 -0.021 0.000 2.899 204 I HA 0.195 4.365 4.170 0.002 0.000 0.257 204 I C 1.642 177.641 176.117 -0.197 0.000 1.115 204 I CA 0.486 61.690 61.300 -0.159 0.000 1.451 204 I CB -0.151 37.664 38.000 -0.308 0.000 1.251 204 I HN 0.192 nan 8.210 nan 0.000 0.456 205 F N 1.219 121.194 119.950 0.041 0.000 2.502 205 F HA -0.055 4.473 4.527 0.001 0.000 0.298 205 F C 1.601 177.425 175.800 0.039 0.000 1.111 205 F CA 0.788 58.812 58.000 0.041 0.000 1.445 205 F CB -0.156 38.872 39.000 0.046 0.000 1.081 205 F HN 0.138 nan 8.300 nan 0.000 0.558 206 N N -0.016 118.785 118.700 0.168 0.000 2.204 206 N HA 0.236 4.976 4.740 0.002 0.000 0.219 206 N C 0.268 175.822 175.510 0.074 0.000 1.151 206 N CA 0.132 53.252 53.050 0.117 0.000 0.867 206 N CB 0.367 38.919 38.487 0.109 0.000 1.043 206 N HN 0.009 nan 8.380 nan 0.000 0.516 207 A N 0.559 123.411 122.820 0.053 0.000 2.386 207 A HA 0.165 4.486 4.320 0.002 0.000 0.248 207 A C 1.324 178.934 177.584 0.044 0.000 1.082 207 A CA -0.063 52.001 52.037 0.045 0.000 0.789 207 A CB 0.794 19.811 19.000 0.029 0.000 1.025 207 A HN 0.041 nan 8.150 nan 0.000 0.490 208 E N -0.158 120.070 120.200 0.046 0.000 2.158 208 E HA -0.041 4.310 4.350 0.002 0.000 0.191 208 E C -0.306 176.311 176.600 0.028 0.000 0.982 208 E CA 1.233 57.651 56.400 0.029 0.000 0.823 208 E CB 0.297 30.005 29.700 0.013 0.000 0.766 208 E HN 0.614 nan 8.360 nan 0.000 0.468 209 D N -1.339 119.094 120.400 0.055 0.000 2.363 209 D HA 0.159 4.800 4.640 0.002 0.000 0.258 209 D C -2.222 174.137 176.300 0.098 0.000 1.259 209 D CA -2.074 51.968 54.000 0.070 0.000 0.921 209 D CB 1.108 41.945 40.800 0.063 0.000 1.201 209 D HN -0.167 nan 8.370 nan 0.000 0.524 210 P HA -0.184 nan 4.420 nan 0.000 0.216 210 P C 1.337 178.625 177.300 -0.021 0.000 1.157 210 P CA 1.318 64.404 63.100 -0.025 0.000 0.880 210 P CB 0.431 32.089 31.700 -0.068 0.000 0.791 211 K N -1.556 118.850 120.400 0.010 0.000 2.097 211 K HA -0.216 4.104 4.320 0.002 0.000 0.206 211 K C 2.268 178.884 176.600 0.027 0.000 1.049 211 K CA 1.156 57.448 56.287 0.007 0.000 0.933 211 K CB -0.654 31.859 32.500 0.023 0.000 0.717 211 K HN 0.038 nan 8.250 nan 0.000 0.442 212 Y N 0.927 121.205 120.300 -0.035 0.000 2.145 212 Y HA -0.236 4.315 4.550 0.002 0.000 0.286 212 Y C 1.736 177.613 175.900 -0.037 0.000 1.145 212 Y CA 1.566 59.647 58.100 -0.031 0.000 1.148 212 Y CB -0.467 37.978 38.460 -0.025 0.000 0.981 212 Y HN -0.160 nan 8.280 nan 0.000 0.507 213 V N 0.841 120.630 119.914 -0.207 0.000 2.295 213 V HA -0.330 3.791 4.120 0.002 0.000 0.246 213 V C 2.504 178.446 176.094 -0.253 0.000 1.049 213 V CA 2.223 64.344 62.300 -0.298 0.000 1.024 213 V CB -0.729 31.030 31.823 -0.107 0.000 0.648 213 V HN 0.483 nan 8.190 nan 0.000 0.447 214 I N 0.202 120.671 120.570 -0.168 0.000 2.127 214 I HA -0.251 3.920 4.170 0.002 0.000 0.241 214 I C 2.336 178.367 176.117 -0.145 0.000 1.075 214 I CA 1.791 63.007 61.300 -0.140 0.000 1.334 214 I CB -0.548 37.389 38.000 -0.104 0.000 1.040 214 I HN 0.333 nan 8.210 nan 0.000 0.405 215 D N 0.358 120.673 120.400 -0.141 0.000 2.117 215 D HA -0.141 4.500 4.640 0.002 0.000 0.197 215 D C 2.209 178.410 176.300 -0.164 0.000 0.987 215 D CA 1.575 55.502 54.000 -0.122 0.000 0.829 215 D CB -0.522 40.231 40.800 -0.078 0.000 0.961 215 D HN 0.269 nan 8.370 nan 0.000 0.460 216 T N 0.988 115.375 114.554 -0.279 0.000 2.720 216 T HA -0.135 4.215 4.350 0.002 0.000 0.268 216 T C 2.150 176.734 174.700 -0.194 0.000 1.037 216 T CA 1.054 62.978 62.100 -0.293 0.000 1.144 216 T CB -0.168 68.376 68.868 -0.539 0.000 0.864 216 T HN 0.149 nan 8.240 nan 0.000 0.444 217 M N 0.307 119.791 119.600 -0.193 0.000 2.086 217 M HA -0.081 4.400 4.480 0.002 0.000 0.261 217 M C 2.564 178.800 176.300 -0.108 0.000 1.067 217 M CA 1.562 56.778 55.300 -0.140 0.000 1.116 217 M CB -0.343 32.173 32.600 -0.140 0.000 1.348 217 M HN 0.081 nan 8.290 nan 0.000 0.407 218 R N 0.300 120.734 120.500 -0.110 0.000 2.073 218 R HA -0.127 4.214 4.340 0.002 0.000 0.234 218 R C 1.945 178.203 176.300 -0.070 0.000 1.134 218 R CA 1.538 57.584 56.100 -0.091 0.000 0.952 218 R CB -0.290 29.957 30.300 -0.088 0.000 0.850 218 R HN 0.195 nan 8.270 nan 0.000 0.433 219 V N 1.050 120.921 119.914 -0.073 0.000 2.332 219 V HA -0.278 3.843 4.120 0.002 0.000 0.248 219 V C 2.434 178.499 176.094 -0.049 0.000 1.055 219 V CA 2.118 64.382 62.300 -0.060 0.000 1.038 219 V CB -0.571 31.215 31.823 -0.062 0.000 0.651 219 V HN 0.619 nan 8.190 nan 0.000 0.450 220 S N -0.323 115.352 115.700 -0.042 0.000 2.399 220 S HA -0.152 4.319 4.470 0.002 0.000 0.231 220 S C 1.899 176.549 174.600 0.083 0.000 1.022 220 S CA 1.664 59.867 58.200 0.005 0.000 0.983 220 S CB -0.477 62.726 63.200 0.004 0.000 0.803 220 S HN 0.332 nan 8.310 nan 0.000 0.480 221 V N 2.127 122.063 119.914 0.037 0.000 2.346 221 V HA -0.131 3.990 4.120 0.002 0.000 0.244 221 V C 2.863 178.995 176.094 0.064 0.000 1.037 221 V CA 1.894 64.233 62.300 0.064 0.000 1.029 221 V CB -0.970 30.840 31.823 -0.021 0.000 0.663 221 V HN 0.522 nan 8.190 nan 0.000 0.454 222 Q N 0.011 119.812 119.800 0.000 0.000 2.181 222 Q HA -0.255 4.085 4.340 0.002 0.000 0.205 222 Q C 2.254 178.233 176.000 -0.035 0.000 0.980 222 Q CA 1.520 57.312 55.803 -0.018 0.000 0.862 222 Q CB -0.281 28.434 28.738 -0.037 0.000 0.905 222 Q HN 0.608 nan 8.270 nan 0.000 0.429 223 K N -0.242 120.112 120.400 -0.077 0.000 2.103 223 K HA -0.139 4.182 4.320 0.002 0.000 0.207 223 K C 0.418 176.857 176.600 -0.270 0.000 1.048 223 K CA 1.017 57.181 56.287 -0.206 0.000 0.930 223 K CB -0.085 32.218 32.500 -0.328 0.000 0.716 223 K HN 0.158 nan 8.250 nan 0.000 0.444 224 Y N 0.000 120.275 120.300 -0.042 0.000 2.660 224 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 224 Y CA 0.000 58.076 58.100 -0.040 0.000 1.940 224 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 224 Y HN 0.000 nan 8.280 nan 0.000 0.758