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 3pay_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX ScDSIREDLP RcELWLEFVF DYNXEYADAF DATA SEQUENCE NPQVKSVDVL VFDSDDKLLF TKSVKVAALV GGNRXSLTDE LDFGSYKVLT DATA SEQUENCE VGSLSDRFRL SDNAGNKLVP GTTTLQQVIV SLKRETGGVN FEFQHLYFGE DATA SEQUENCE VVEVDHLPSN TNHKIYPVNL IRDTNRFNLA LXGYEENXXX XXQYTFEIQA DATA SEQUENCE PENAVYSWEN EPTGQGPITY VPYYTXXXXX XDVVXSARLN TXRLLNRSGW DATA SEQUENCE DYKFIIRDAN TEAEVWSYNL XTLLSIARPV SRYDGTELPF QEYLDRQSEW DATA SEQUENCE NLVFTVVEKN GGGFLQIGIV VGTWIHWLHG XE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.866 174.900 -0.057 0.000 0.946 0 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 21 c N 0.898 119.352 118.600 -0.243 0.000 3.044 21 c HA 0.947 5.518 4.570 0.002 0.000 0.315 21 c C -1.524 172.498 174.090 -0.114 0.000 1.320 21 c CA -0.502 55.692 56.329 -0.225 0.000 1.582 21 c CB 1.652 43.872 42.510 -0.483 0.000 2.039 21 c HN 0.474 nan 8.230 nan 0.000 0.466 22 D N -0.031 120.334 120.400 -0.058 0.000 2.548 22 D HA 0.256 4.897 4.640 0.002 0.000 0.214 22 D C 0.116 176.412 176.300 -0.007 0.000 1.345 22 D CA -0.128 53.841 54.000 -0.051 0.000 0.945 22 D CB 2.079 42.851 40.800 -0.046 0.000 1.499 22 D HN 0.643 nan 8.370 nan 0.000 0.579 23 S N 1.848 117.541 115.700 -0.012 0.000 2.607 23 S HA 0.062 4.533 4.470 0.002 0.000 0.224 23 S C 1.701 176.334 174.600 0.055 0.000 0.969 23 S CA 0.904 59.151 58.200 0.078 0.000 0.927 23 S CB 0.158 63.481 63.200 0.205 0.000 0.772 23 S HN 0.656 nan 8.310 nan 0.000 0.533 24 I N 0.924 121.491 120.570 -0.005 0.000 3.196 24 I HA 0.530 4.701 4.170 0.002 0.000 0.248 24 I C 1.381 177.503 176.117 0.008 0.000 1.105 24 I CA 0.546 61.846 61.300 0.000 0.000 1.482 24 I CB -1.445 36.534 38.000 -0.035 0.000 1.400 24 I HN 0.385 nan 8.210 nan 0.000 0.464 25 R N 1.501 121.999 120.500 -0.004 0.000 2.643 25 R HA 0.555 4.896 4.340 0.002 0.000 0.270 25 R C 1.216 177.525 176.300 0.014 0.000 1.061 25 R CA 0.725 56.826 56.100 0.001 0.000 1.107 25 R CB -1.330 28.965 30.300 -0.008 0.000 0.999 25 R HN 1.351 nan 8.270 nan 0.000 0.460 26 E N 0.627 120.837 120.200 0.016 0.000 2.285 26 E HA -0.088 4.263 4.350 0.002 0.000 0.194 26 E C 1.467 178.081 176.600 0.022 0.000 0.997 26 E CA 1.123 57.536 56.400 0.022 0.000 0.845 26 E CB -0.228 29.483 29.700 0.018 0.000 0.782 26 E HN 0.833 nan 8.360 nan 0.000 0.491 27 D N -0.247 120.162 120.400 0.015 0.000 2.144 27 D HA 0.036 4.677 4.640 0.002 0.000 0.199 27 D C 0.657 176.969 176.300 0.020 0.000 0.984 27 D CA 0.652 54.661 54.000 0.014 0.000 0.834 27 D CB 0.070 40.874 40.800 0.006 0.000 0.955 27 D HN 0.408 nan 8.370 nan 0.000 0.465 28 L N 0.667 121.902 121.223 0.021 0.000 2.330 28 L HA 0.417 4.758 4.340 0.002 0.000 0.271 28 L C -2.203 174.701 176.870 0.056 0.000 1.013 28 L CA -2.171 52.687 54.840 0.030 0.000 0.816 28 L CB 2.052 44.113 42.059 0.003 0.000 1.287 28 L HN -0.169 nan 8.230 nan 0.000 0.435 29 P HA 0.101 nan 4.420 nan 0.000 0.274 29 P C -0.830 176.571 177.300 0.168 0.000 1.246 29 P CA -0.640 62.548 63.100 0.148 0.000 0.795 29 P CB 0.625 32.458 31.700 0.221 0.000 1.006 30 R N 0.063 120.674 120.500 0.185 0.000 2.590 30 R HA 0.173 4.514 4.340 0.002 0.000 0.274 30 R C -0.216 176.266 176.300 0.304 0.000 1.061 30 R CA -0.357 55.864 56.100 0.202 0.000 1.081 30 R CB -1.888 28.523 30.300 0.185 0.000 0.984 30 R HN 0.559 nan 8.270 nan 0.000 0.448 31 c N 3.138 121.899 118.600 0.270 0.000 2.651 31 c HA 0.224 4.795 4.570 0.002 0.000 0.410 31 c C 0.672 175.052 174.090 0.484 0.000 1.372 31 c CA -0.176 56.343 56.329 0.316 0.000 1.707 31 c CB -1.311 41.332 42.510 0.221 0.000 2.501 31 c HN 0.845 nan 8.230 nan 0.000 0.598 32 E N 1.599 122.172 120.200 0.622 0.000 2.231 32 E HA 0.496 4.847 4.350 0.002 0.000 0.277 32 E C -0.805 176.001 176.600 0.343 0.000 0.999 32 E CA -0.598 56.046 56.400 0.407 0.000 0.827 32 E CB 1.480 31.459 29.700 0.467 0.000 1.101 32 E HN 0.463 nan 8.360 nan 0.000 0.393 33 L N 4.111 125.351 121.223 0.028 0.000 2.342 33 L HA 0.459 4.800 4.340 0.002 0.000 0.276 33 L C -1.955 174.827 176.870 -0.146 0.000 0.997 33 L CA -0.209 54.637 54.840 0.011 0.000 0.838 33 L CB 0.376 42.299 42.059 -0.226 0.000 1.224 33 L HN 0.496 nan 8.230 nan 0.000 0.416 34 W N 4.855 126.182 121.300 0.045 0.000 2.799 34 W HA 0.721 5.383 4.660 0.003 0.000 0.349 34 W C -1.121 175.387 176.519 -0.018 0.000 1.100 34 W CA -0.574 56.765 57.345 -0.009 0.000 1.174 34 W CB 1.663 31.100 29.460 -0.038 0.000 1.427 34 W HN 0.216 nan 8.180 nan 0.000 0.547 35 L N 1.827 123.127 121.223 0.128 0.000 2.313 35 L HA 0.464 4.805 4.340 0.002 0.000 0.283 35 L C -0.301 176.335 176.870 -0.391 0.000 1.013 35 L CA -0.877 53.842 54.840 -0.203 0.000 0.816 35 L CB 1.756 43.548 42.059 -0.446 0.000 1.236 35 L HN 0.425 nan 8.230 nan 0.000 0.419 36 E N 3.186 123.135 120.200 -0.418 0.000 2.145 36 E HA 0.393 4.744 4.350 0.002 0.000 0.262 36 E C -1.441 174.840 176.600 -0.531 0.000 0.883 36 E CA -0.718 55.447 56.400 -0.391 0.000 0.748 36 E CB 0.981 30.564 29.700 -0.196 0.000 1.140 36 E HN 0.304 nan 8.360 nan 0.000 0.417 37 F N 3.468 123.198 119.950 -0.368 0.000 2.420 37 F HA 0.298 4.825 4.527 0.001 0.000 0.352 37 F C 0.003 175.447 175.800 -0.594 0.000 1.108 37 F CA -0.522 57.142 58.000 -0.561 0.000 1.162 37 F CB 1.059 39.464 39.000 -0.991 0.000 1.118 37 F HN 0.109 nan 8.300 nan 0.000 0.510 38 V N 4.381 124.268 119.914 -0.045 0.000 2.656 38 V HA 0.396 4.517 4.120 0.002 0.000 0.307 38 V C -1.124 175.142 176.094 0.286 0.000 1.051 38 V CA -0.906 61.441 62.300 0.078 0.000 0.893 38 V CB 2.177 34.016 31.823 0.027 0.000 0.999 38 V HN 0.539 nan 8.190 nan 0.000 0.426 39 F N 4.974 125.031 119.950 0.178 0.000 2.686 39 F HA 0.509 5.037 4.527 0.002 0.000 0.365 39 F C 0.179 176.043 175.800 0.107 0.000 1.196 39 F CA -1.197 56.897 58.000 0.158 0.000 1.198 39 F CB 0.932 39.997 39.000 0.108 0.000 1.454 39 F HN 0.627 nan 8.300 nan 0.000 0.539 40 D N 1.341 121.541 120.400 -0.333 0.000 2.469 40 D HA 0.038 4.679 4.640 0.002 0.000 0.213 40 D C 0.015 176.109 176.300 -0.343 0.000 1.135 40 D CA 0.096 53.902 54.000 -0.323 0.000 0.834 40 D CB -0.651 40.088 40.800 -0.102 0.000 1.009 40 D HN 0.362 nan 8.370 nan 0.000 0.507 41 Y N 2.541 122.494 120.300 -0.578 0.000 2.830 41 Y HA 0.273 4.824 4.550 0.002 0.000 0.371 41 Y C -0.402 175.211 175.900 -0.479 0.000 1.246 41 Y CA -0.862 57.018 58.100 -0.367 0.000 1.890 41 Y CB -0.887 37.504 38.460 -0.115 0.000 1.995 41 Y HN 0.050 nan 8.280 nan 0.000 0.430 45 Y N -0.874 119.306 120.300 -0.199 0.000 3.721 45 Y HA -0.189 4.362 4.550 0.002 0.000 0.218 45 Y C 0.140 175.917 175.900 -0.207 0.000 1.188 45 Y CA 0.774 58.762 58.100 -0.188 0.000 1.607 45 Y CB -1.750 36.623 38.460 -0.145 0.000 1.496 45 Y HN 0.199 nan 8.280 nan 0.000 0.626 46 A N -0.503 122.235 122.820 -0.136 0.000 2.515 46 A HA 0.580 4.901 4.320 0.002 0.000 0.298 46 A C -0.917 176.589 177.584 -0.130 0.000 1.059 46 A CA -0.698 51.267 52.037 -0.120 0.000 0.698 46 A CB 1.114 20.037 19.000 -0.127 0.000 1.289 46 A HN 0.095 nan 8.150 nan 0.000 0.404 47 D N 1.188 121.544 120.400 -0.073 0.000 2.417 47 D HA 0.448 5.089 4.640 0.002 0.000 0.250 47 D C 0.515 176.828 176.300 0.022 0.000 1.166 47 D CA 1.263 55.249 54.000 -0.024 0.000 0.881 47 D CB 0.913 41.727 40.800 0.024 0.000 1.164 47 D HN 0.740 nan 8.370 nan 0.000 0.467 48 A N 3.960 126.833 122.820 0.089 0.000 2.585 48 A HA 0.117 4.438 4.320 0.002 0.000 0.281 48 A C 1.017 178.732 177.584 0.218 0.000 0.945 48 A CA -0.572 51.547 52.037 0.137 0.000 1.031 48 A CB -0.768 18.299 19.000 0.113 0.000 1.221 48 A HN 0.587 nan 8.150 nan 0.000 0.496 49 F N 1.382 121.406 119.950 0.122 0.000 2.115 49 F HA -0.137 4.391 4.527 0.002 0.000 0.300 49 F C 0.947 176.733 175.800 -0.023 0.000 1.092 49 F CA 1.944 59.974 58.000 0.050 0.000 1.245 49 F CB 0.150 39.195 39.000 0.076 0.000 0.995 49 F HN 0.407 nan 8.300 nan 0.000 0.481 50 N N 0.763 119.491 118.700 0.047 0.000 2.425 50 N HA 0.179 4.920 4.740 0.002 0.000 0.268 50 N C -2.328 173.170 175.510 -0.020 0.000 0.991 50 N CA -1.343 51.687 53.050 -0.034 0.000 0.931 50 N CB 1.477 40.002 38.487 0.063 0.000 1.130 50 N HN 0.017 nan 8.380 nan 0.000 0.493 51 P HA 0.182 nan 4.420 nan 0.000 0.290 51 P C 0.681 177.889 177.300 -0.154 0.000 1.519 51 P CA 0.034 63.070 63.100 -0.108 0.000 1.189 51 P CB 0.853 32.521 31.700 -0.054 0.000 1.569 52 Q N -0.353 119.344 119.800 -0.171 0.000 2.020 52 Q HA -0.006 4.335 4.340 0.002 0.000 0.202 52 Q C 1.286 177.067 176.000 -0.366 0.000 0.982 52 Q CA 1.121 56.815 55.803 -0.182 0.000 0.838 52 Q CB -0.971 27.681 28.738 -0.143 0.000 0.899 52 Q HN 0.225 nan 8.270 nan 0.000 0.423 53 V N 1.195 120.667 119.914 -0.738 0.000 2.488 53 V HA 0.437 4.558 4.120 0.002 0.000 0.277 53 V C 1.254 177.003 176.094 -0.576 0.000 1.046 53 V CA 0.652 62.428 62.300 -0.874 0.000 0.986 53 V CB 0.782 31.821 31.823 -1.306 0.000 0.989 53 V HN 0.457 nan 8.190 nan 0.000 0.475 54 K N 2.886 123.100 120.400 -0.310 0.000 2.308 54 K HA 0.390 4.711 4.320 0.002 0.000 0.197 54 K C 0.830 177.331 176.600 -0.165 0.000 1.049 54 K CA 0.926 57.097 56.287 -0.192 0.000 0.991 54 K CB 0.348 32.797 32.500 -0.085 0.000 0.836 54 K HN 0.921 nan 8.250 nan 0.000 0.500 55 S N -1.459 114.140 115.700 -0.168 0.000 2.596 55 S HA 0.650 5.121 4.470 0.002 0.000 0.270 55 S C -0.820 173.692 174.600 -0.147 0.000 1.155 55 S CA -0.089 58.037 58.200 -0.122 0.000 0.827 55 S CB 1.200 64.361 63.200 -0.066 0.000 1.130 55 S HN 0.992 nan 8.310 nan 0.000 0.467 56 V N -1.473 118.346 119.914 -0.158 0.000 2.789 56 V HA 0.828 4.949 4.120 0.002 0.000 0.311 56 V C -1.837 174.178 176.094 -0.131 0.000 1.073 56 V CA -0.741 61.423 62.300 -0.227 0.000 0.921 56 V CB 1.547 33.012 31.823 -0.597 0.000 1.009 56 V HN 0.892 nan 8.190 nan 0.000 0.426 57 D N 2.967 123.314 120.400 -0.088 0.000 2.461 57 D HA 0.578 5.219 4.640 0.002 0.000 0.240 57 D C -0.614 175.677 176.300 -0.015 0.000 1.094 57 D CA -0.116 53.863 54.000 -0.034 0.000 0.868 57 D CB 1.888 42.679 40.800 -0.016 0.000 1.062 57 D HN 0.595 nan 8.370 nan 0.000 0.530 58 V N 3.550 123.476 119.914 0.019 0.000 2.350 58 V HA 0.343 4.464 4.120 0.002 0.000 0.276 58 V C -0.371 175.717 176.094 -0.010 0.000 1.028 58 V CA -0.724 61.609 62.300 0.055 0.000 0.860 58 V CB 0.868 32.779 31.823 0.147 0.000 0.990 58 V HN 0.363 nan 8.190 nan 0.000 0.453 59 L N 6.380 127.581 121.223 -0.037 0.000 2.272 59 L HA 0.532 4.873 4.340 0.002 0.000 0.289 59 L C -0.123 176.562 176.870 -0.309 0.000 1.032 59 L CA -0.003 54.727 54.840 -0.184 0.000 0.810 59 L CB 1.604 43.642 42.059 -0.034 0.000 1.205 59 L HN 0.360 nan 8.230 nan 0.000 0.422 60 V N 4.000 123.518 119.914 -0.659 0.000 2.398 60 V HA 0.492 4.613 4.120 0.002 0.000 0.286 60 V C -0.328 175.330 176.094 -0.727 0.000 1.026 60 V CA -0.459 61.446 62.300 -0.659 0.000 0.868 60 V CB 1.218 32.361 31.823 -1.133 0.000 0.982 60 V HN 0.373 nan 8.190 nan 0.000 0.443 61 F N 2.697 122.553 119.950 -0.156 0.000 2.492 61 F HA 0.559 5.086 4.527 0.000 0.000 0.327 61 F C 0.460 176.289 175.800 0.048 0.000 1.079 61 F CA -1.026 56.934 58.000 -0.067 0.000 0.967 61 F CB 1.419 40.380 39.000 -0.064 0.000 1.169 61 F HN 0.660 nan 8.300 nan 0.000 0.472 62 D N -0.870 119.649 120.400 0.197 0.000 2.478 62 D HA 0.157 4.798 4.640 0.002 0.000 0.269 62 D C 1.070 177.381 176.300 0.019 0.000 1.232 62 D CA -0.347 53.736 54.000 0.138 0.000 1.059 62 D CB 0.203 41.061 40.800 0.098 0.000 1.104 62 D HN 0.409 nan 8.370 nan 0.000 0.566 63 S N -2.582 113.059 115.700 -0.099 0.000 2.500 63 S HA -0.112 4.359 4.470 0.002 0.000 0.239 63 S C 1.390 175.959 174.600 -0.051 0.000 0.989 63 S CA 1.227 59.365 58.200 -0.103 0.000 0.951 63 S CB -1.282 61.837 63.200 -0.135 0.000 0.759 63 S HN 0.694 nan 8.310 nan 0.000 0.523 64 D N 0.141 120.528 120.400 -0.022 0.000 2.340 64 D HA 0.268 4.909 4.640 0.002 0.000 0.217 64 D C 0.392 176.685 176.300 -0.013 0.000 1.081 64 D CA 0.329 54.319 54.000 -0.017 0.000 0.842 64 D CB -0.736 40.061 40.800 -0.005 0.000 0.934 64 D HN 0.224 nan 8.370 nan 0.000 0.511 65 D N -1.549 118.853 120.400 0.004 0.000 3.076 65 D HA -0.086 4.555 4.640 0.002 0.000 0.218 65 D C 0.691 177.079 176.300 0.146 0.000 1.156 65 D CA 1.476 55.475 54.000 -0.002 0.000 0.921 65 D CB -1.882 38.826 40.800 -0.154 0.000 1.113 65 D HN 0.900 nan 8.370 nan 0.000 0.418 66 K N 0.313 120.807 120.400 0.157 0.000 2.174 66 K HA 0.586 4.907 4.320 0.002 0.000 0.275 66 K C 0.200 176.888 176.600 0.147 0.000 1.015 66 K CA -0.576 55.805 56.287 0.158 0.000 0.933 66 K CB 0.817 33.356 32.500 0.065 0.000 1.025 66 K HN 0.178 nan 8.250 nan 0.000 0.463 67 L N 2.564 123.805 121.223 0.029 0.000 2.490 67 L HA 0.194 4.535 4.340 0.002 0.000 0.274 67 L C 0.864 177.587 176.870 -0.245 0.000 1.201 67 L CA 0.238 54.842 54.840 -0.394 0.000 0.869 67 L CB 0.132 41.976 42.059 -0.358 0.000 1.123 67 L HN 0.821 nan 8.230 nan 0.000 0.484 68 L N 4.334 125.348 121.223 -0.348 0.000 2.453 68 L HA 0.336 4.677 4.340 0.002 0.000 0.190 68 L C -0.249 176.583 176.870 -0.064 0.000 1.093 68 L CA 0.107 54.842 54.840 -0.174 0.000 0.834 68 L CB -0.021 41.917 42.059 -0.201 0.000 1.090 68 L HN 0.721 nan 8.230 nan 0.000 0.489 69 F N -2.896 116.935 119.950 -0.198 0.000 2.713 69 F HA 0.632 5.160 4.527 0.001 0.000 0.311 69 F C -1.054 174.635 175.800 -0.185 0.000 1.141 69 F CA -0.950 56.952 58.000 -0.164 0.000 0.939 69 F CB 1.192 40.111 39.000 -0.134 0.000 1.325 69 F HN -0.401 nan 8.300 nan 0.000 0.453 70 T N 1.167 115.800 114.554 0.132 0.000 2.848 70 T HA 0.479 4.830 4.350 0.002 0.000 0.285 70 T C -1.142 173.648 174.700 0.150 0.000 0.995 70 T CA -0.937 61.200 62.100 0.060 0.000 0.970 70 T CB 1.659 70.520 68.868 -0.012 0.000 0.976 70 T HN 0.570 nan 8.240 nan 0.000 0.441 71 K N 2.075 122.559 120.400 0.140 0.000 2.394 71 K HA 0.546 4.867 4.320 0.002 0.000 0.260 71 K C -0.667 175.958 176.600 0.041 0.000 0.967 71 K CA -0.615 55.728 56.287 0.094 0.000 0.855 71 K CB 1.528 34.099 32.500 0.118 0.000 1.101 71 K HN 0.416 nan 8.250 nan 0.000 0.433 72 S N 2.219 117.930 115.700 0.017 0.000 2.420 72 S HA 0.378 4.849 4.470 0.002 0.000 0.313 72 S C -0.538 174.056 174.600 -0.009 0.000 1.079 72 S CA -0.707 57.492 58.200 -0.002 0.000 1.104 72 S CB 0.989 64.190 63.200 0.002 0.000 0.969 72 S HN 0.254 nan 8.310 nan 0.000 0.471 73 V N 4.340 124.240 119.914 -0.023 0.000 2.686 73 V HA 0.355 4.476 4.120 0.002 0.000 0.306 73 V C -0.345 175.729 176.094 -0.032 0.000 1.065 73 V CA -1.006 61.283 62.300 -0.018 0.000 0.894 73 V CB 2.219 34.042 31.823 -0.000 0.000 1.004 73 V HN 0.707 nan 8.190 nan 0.000 0.424 74 K N 2.558 122.946 120.400 -0.020 0.000 2.322 74 K HA 0.279 4.600 4.320 0.002 0.000 0.283 74 K C 0.993 177.586 176.600 -0.012 0.000 1.042 74 K CA -0.352 55.919 56.287 -0.027 0.000 0.958 74 K CB 1.606 34.094 32.500 -0.019 0.000 0.984 74 K HN 0.467 nan 8.250 nan 0.000 0.473 75 V N 2.854 122.750 119.914 -0.029 0.000 2.428 75 V HA -0.350 3.771 4.120 0.002 0.000 0.255 75 V C 2.139 178.265 176.094 0.053 0.000 1.080 75 V CA 2.422 64.736 62.300 0.024 0.000 1.083 75 V CB -0.748 31.029 31.823 -0.076 0.000 0.665 75 V HN 0.983 nan 8.190 nan 0.000 0.461 76 A N -0.460 122.373 122.820 0.021 0.000 2.070 76 A HA -0.022 4.299 4.320 0.002 0.000 0.220 76 A C 2.238 179.847 177.584 0.042 0.000 1.159 76 A CA 1.804 53.857 52.037 0.027 0.000 0.656 76 A CB -0.438 18.568 19.000 0.011 0.000 0.800 76 A HN 0.642 nan 8.150 nan 0.000 0.453 77 A N -1.030 121.817 122.820 0.045 0.000 2.218 77 A HA 0.468 4.789 4.320 0.002 0.000 0.209 77 A C 0.763 178.399 177.584 0.087 0.000 1.168 77 A CA -0.202 51.866 52.037 0.052 0.000 0.804 77 A CB -0.204 18.816 19.000 0.034 0.000 0.834 77 A HN 0.402 nan 8.150 nan 0.000 0.482 78 L N 1.030 122.323 121.223 0.117 0.000 2.349 78 L HA 0.228 4.569 4.340 0.002 0.000 0.275 78 L C -0.273 176.693 176.870 0.160 0.000 1.115 78 L CA -0.694 54.251 54.840 0.175 0.000 0.820 78 L CB 1.543 43.743 42.059 0.235 0.000 1.135 78 L HN -0.041 nan 8.230 nan 0.000 0.445 79 V N 3.132 123.162 119.914 0.194 0.000 2.485 79 V HA 0.148 4.269 4.120 0.002 0.000 0.287 79 V C 1.238 177.371 176.094 0.065 0.000 1.022 79 V CA 1.010 63.394 62.300 0.140 0.000 1.067 79 V CB 0.346 32.300 31.823 0.218 0.000 0.967 79 V HN 1.125 nan 8.190 nan 0.000 0.479 80 G N 3.931 112.751 108.800 0.033 0.000 2.168 80 G HA2 -0.073 3.888 3.960 0.002 0.000 0.263 80 G HA3 -0.073 3.888 3.960 0.002 0.000 0.263 80 G C 1.143 176.077 174.900 0.057 0.000 0.977 80 G CA 0.507 45.615 45.100 0.012 0.000 0.659 80 G HN 2.295 nan 8.290 nan 0.000 0.533 81 G N -0.273 108.588 108.800 0.102 0.000 2.159 81 G HA2 -0.135 3.826 3.960 0.002 0.000 0.256 81 G HA3 -0.135 3.826 3.960 0.002 0.000 0.256 81 G C 0.634 175.699 174.900 0.275 0.000 0.977 81 G CA 1.344 46.541 45.100 0.163 0.000 0.652 81 G HN 2.201 nan 8.290 nan 0.000 0.531 82 N N -1.614 117.196 118.700 0.184 0.000 1.938 82 N HA 0.116 4.857 4.740 0.002 0.000 0.225 82 N C 0.435 176.010 175.510 0.107 0.000 1.400 82 N CA -0.024 53.067 53.050 0.067 0.000 0.772 82 N CB 0.340 38.775 38.487 -0.087 0.000 1.124 82 N HN 0.527 nan 8.380 nan 0.000 0.513 86 L N 3.537 124.473 121.223 -0.479 0.000 3.016 86 L HA 0.203 4.544 4.340 0.002 0.000 0.267 86 L C 1.776 178.411 176.870 -0.393 0.000 1.182 86 L CA -0.133 54.516 54.840 -0.319 0.000 0.997 86 L CB 0.110 42.044 42.059 -0.209 0.000 1.354 86 L HN 0.640 nan 8.230 nan 0.000 0.569 87 T N -0.298 113.989 114.554 -0.445 0.000 2.684 87 T HA -0.169 4.182 4.350 0.002 0.000 0.267 87 T C 1.175 175.735 174.700 -0.234 0.000 1.036 87 T CA 1.687 63.583 62.100 -0.341 0.000 1.148 87 T CB -0.058 68.662 68.868 -0.246 0.000 0.863 87 T HN 0.270 nan 8.240 nan 0.000 0.436 88 D N 0.412 120.675 120.400 -0.229 0.000 2.350 88 D HA 0.031 4.672 4.640 0.002 0.000 0.213 88 D C 1.958 178.127 176.300 -0.219 0.000 1.031 88 D CA 0.319 54.209 54.000 -0.183 0.000 0.861 88 D CB 0.071 40.776 40.800 -0.159 0.000 0.926 88 D HN 0.409 nan 8.370 nan 0.000 0.520 89 E N 0.066 120.102 120.200 -0.273 0.000 2.216 89 E HA 0.126 4.477 4.350 0.002 0.000 0.192 89 E C 0.786 177.254 176.600 -0.219 0.000 0.973 89 E CA 0.303 56.495 56.400 -0.346 0.000 0.851 89 E CB 1.139 30.587 29.700 -0.421 0.000 0.804 89 E HN 0.272 nan 8.360 nan 0.000 0.477 90 L N 1.927 123.024 121.223 -0.210 0.000 2.381 90 L HA 0.314 4.655 4.340 0.002 0.000 0.268 90 L C -0.212 176.614 176.870 -0.073 0.000 0.997 90 L CA -0.978 53.748 54.840 -0.189 0.000 0.818 90 L CB 1.992 43.776 42.059 -0.458 0.000 1.310 90 L HN -0.213 nan 8.230 nan 0.000 0.416 91 D N 0.959 121.382 120.400 0.039 0.000 2.383 91 D HA 0.265 4.906 4.640 0.002 0.000 0.248 91 D C -0.349 176.033 176.300 0.137 0.000 1.170 91 D CA -0.069 53.917 54.000 -0.023 0.000 0.977 91 D CB 0.700 41.532 40.800 0.054 0.000 1.120 91 D HN 0.013 nan 8.370 nan 0.000 0.481 92 F N 0.241 120.308 119.950 0.196 0.000 2.529 92 F HA 0.434 4.961 4.527 0.000 0.000 0.365 92 F C 1.492 177.372 175.800 0.133 0.000 1.102 92 F CA 0.544 58.597 58.000 0.088 0.000 1.271 92 F CB 0.336 39.285 39.000 -0.085 0.000 1.120 92 F HN 0.396 nan 8.300 nan 0.000 0.579 93 G N 0.803 109.783 108.800 0.300 0.000 2.356 93 G HA2 0.329 4.290 3.960 0.002 0.000 0.288 93 G HA3 0.329 4.290 3.960 0.002 0.000 0.288 93 G C -1.742 173.056 174.900 -0.169 0.000 1.302 93 G CA -1.082 44.011 45.100 -0.010 0.000 0.887 93 G HN 0.551 nan 8.290 nan 0.000 0.521 94 S N -0.315 115.125 115.700 -0.434 0.000 2.451 94 S HA 0.836 5.307 4.470 0.002 0.000 0.301 94 S C -1.288 172.938 174.600 -0.623 0.000 1.116 94 S CA -0.301 57.697 58.200 -0.337 0.000 1.093 94 S CB 1.007 64.115 63.200 -0.153 0.000 1.017 94 S HN 0.486 nan 8.310 nan 0.000 0.482 95 Y N 0.707 121.003 120.300 -0.006 0.000 2.609 95 Y HA 0.551 5.102 4.550 0.002 0.000 0.342 95 Y C -0.031 175.844 175.900 -0.041 0.000 1.058 95 Y CA -1.179 56.906 58.100 -0.025 0.000 1.055 95 Y CB 1.546 39.973 38.460 -0.054 0.000 1.292 95 Y HN 0.373 nan 8.280 nan 0.000 0.476 96 K N 1.205 121.709 120.400 0.174 0.000 2.376 96 K HA 0.696 5.017 4.320 0.002 0.000 0.257 96 K C -1.692 175.024 176.600 0.193 0.000 0.939 96 K CA -0.764 55.592 56.287 0.115 0.000 0.809 96 K CB 2.385 34.910 32.500 0.042 0.000 1.121 96 K HN 0.329 nan 8.250 nan 0.000 0.425 97 V N 4.423 124.399 119.914 0.104 0.000 2.409 97 V HA 0.372 4.493 4.120 0.002 0.000 0.291 97 V C -0.935 175.235 176.094 0.127 0.000 1.020 97 V CA -0.902 61.455 62.300 0.095 0.000 0.848 97 V CB 1.446 33.265 31.823 -0.006 0.000 0.990 97 V HN 0.538 nan 8.190 nan 0.000 0.430 98 L N 5.212 126.544 121.223 0.182 0.000 2.346 98 L HA 0.840 5.181 4.340 0.002 0.000 0.276 98 L C -0.028 176.859 176.870 0.027 0.000 1.006 98 L CA 0.516 55.425 54.840 0.115 0.000 0.817 98 L CB 2.297 44.490 42.059 0.224 0.000 1.272 98 L HN 0.741 nan 8.230 nan 0.000 0.421 99 T N 3.615 118.111 114.554 -0.097 0.000 2.876 99 T HA 0.695 5.046 4.350 0.002 0.000 0.289 99 T C -1.138 173.412 174.700 -0.251 0.000 1.014 99 T CA -0.520 61.538 62.100 -0.070 0.000 0.986 99 T CB 1.855 70.796 68.868 0.121 0.000 1.021 99 T HN 0.293 nan 8.240 nan 0.000 0.458 100 V N 2.014 121.836 119.914 -0.154 0.000 2.443 100 V HA 0.718 4.839 4.120 0.002 0.000 0.293 100 V C 0.545 176.605 176.094 -0.056 0.000 1.021 100 V CA -0.799 61.423 62.300 -0.131 0.000 0.848 100 V CB 1.701 33.468 31.823 -0.093 0.000 0.998 100 V HN 1.083 nan 8.190 nan 0.000 0.424 101 G N 1.752 110.559 108.800 0.011 0.000 2.348 101 G HA2 0.491 4.452 3.960 0.002 0.000 0.312 101 G HA3 0.491 4.452 3.960 0.002 0.000 0.312 101 G C 0.237 175.198 174.900 0.102 0.000 1.126 101 G CA -0.201 44.918 45.100 0.031 0.000 0.865 101 G HN 0.982 nan 8.290 nan 0.000 0.474 102 S N -0.813 114.904 115.700 0.028 0.000 3.628 102 S HA -0.203 4.268 4.470 0.002 0.000 0.373 102 S C 0.373 174.994 174.600 0.036 0.000 0.968 102 S CA 0.217 58.448 58.200 0.052 0.000 1.215 102 S CB -1.136 62.166 63.200 0.170 0.000 0.912 102 S HN 0.921 nan 8.310 nan 0.000 0.495 103 L N 3.051 124.285 121.223 0.018 0.000 2.536 103 L HA 0.326 4.667 4.340 0.002 0.000 0.282 103 L C 0.800 177.738 176.870 0.113 0.000 1.147 103 L CA 0.457 55.326 54.840 0.050 0.000 0.936 103 L CB -0.126 41.958 42.059 0.041 0.000 1.279 103 L HN 0.480 nan 8.230 nan 0.000 0.461 104 S N 1.490 117.315 115.700 0.208 0.000 2.681 104 S HA 0.250 4.721 4.470 0.002 0.000 0.270 104 S C 0.976 175.687 174.600 0.185 0.000 1.209 104 S CA -0.133 58.186 58.200 0.197 0.000 0.988 104 S CB 0.895 64.237 63.200 0.236 0.000 1.006 104 S HN 0.683 nan 8.310 nan 0.000 0.558 105 D N 0.172 120.629 120.400 0.095 0.000 2.265 105 D HA -0.183 4.458 4.640 0.002 0.000 0.208 105 D C 1.235 177.525 176.300 -0.016 0.000 0.977 105 D CA 1.019 55.041 54.000 0.036 0.000 0.871 105 D CB -0.337 40.464 40.800 0.002 0.000 0.925 105 D HN 0.593 nan 8.370 nan 0.000 0.485 106 R N -1.020 119.448 120.500 -0.054 0.000 2.356 106 R HA 0.237 4.578 4.340 0.002 0.000 0.234 106 R C -0.439 175.538 176.300 -0.539 0.000 0.929 106 R CA -0.146 55.791 56.100 -0.271 0.000 1.084 106 R CB 0.078 30.215 30.300 -0.272 0.000 1.105 106 R HN 0.134 nan 8.270 nan 0.000 0.515 107 F N -0.430 119.533 119.950 0.022 0.000 2.588 107 F HA 0.480 5.008 4.527 0.001 0.000 0.314 107 F C 0.044 175.865 175.800 0.035 0.000 1.069 107 F CA -1.077 56.937 58.000 0.024 0.000 0.931 107 F CB 1.745 40.754 39.000 0.015 0.000 1.260 107 F HN -0.303 nan 8.300 nan 0.000 0.465 108 R N 2.248 122.890 120.500 0.238 0.000 2.538 108 R HA 0.622 4.963 4.340 0.002 0.000 0.292 108 R C -2.146 174.250 176.300 0.160 0.000 1.008 108 R CA -0.912 55.280 56.100 0.154 0.000 0.896 108 R CB 1.694 32.052 30.300 0.097 0.000 1.187 108 R HN 0.681 nan 8.270 nan 0.000 0.440 109 L N 3.953 125.256 121.223 0.134 0.000 2.265 109 L HA 0.525 4.866 4.340 0.002 0.000 0.288 109 L C -0.813 176.122 176.870 0.109 0.000 1.058 109 L CA 0.653 55.570 54.840 0.129 0.000 0.809 109 L CB 1.220 43.343 42.059 0.106 0.000 1.179 109 L HN 0.884 nan 8.230 nan 0.000 0.429 110 S N 1.860 117.631 115.700 0.119 0.000 2.757 110 S HA 0.641 5.112 4.470 0.002 0.000 0.285 110 S C -1.112 173.555 174.600 0.112 0.000 1.196 110 S CA -0.676 57.584 58.200 0.099 0.000 0.856 110 S CB 0.832 64.082 63.200 0.083 0.000 1.212 110 S HN 0.623 nan 8.310 nan 0.000 0.516 111 D N -0.061 120.395 120.400 0.093 0.000 2.423 111 D HA 0.275 4.917 4.640 0.002 0.000 0.255 111 D C 0.934 177.287 176.300 0.089 0.000 1.174 111 D CA -0.512 53.546 54.000 0.096 0.000 1.008 111 D CB -0.003 40.843 40.800 0.077 0.000 1.101 111 D HN 0.551 nan 8.370 nan 0.000 0.516 112 N N -0.404 118.348 118.700 0.086 0.000 2.585 112 N HA -0.108 4.633 4.740 0.002 0.000 0.188 112 N C 1.068 176.610 175.510 0.054 0.000 1.102 112 N CA 1.087 54.183 53.050 0.076 0.000 0.920 112 N CB -0.500 38.033 38.487 0.076 0.000 0.963 112 N HN 0.469 nan 8.380 nan 0.000 0.447 113 A N -0.856 121.993 122.820 0.049 0.000 2.303 113 A HA 0.588 4.909 4.320 0.002 0.000 0.217 113 A C 1.581 179.187 177.584 0.036 0.000 1.205 113 A CA 0.271 52.330 52.037 0.036 0.000 0.875 113 A CB -0.344 18.675 19.000 0.031 0.000 0.910 113 A HN 0.527 nan 8.150 nan 0.000 0.501 114 G N -0.394 108.434 108.800 0.046 0.000 2.141 114 G HA2 -0.204 3.757 3.960 0.002 0.000 0.231 114 G HA3 -0.204 3.757 3.960 0.002 0.000 0.231 114 G C -0.265 174.660 174.900 0.042 0.000 0.984 114 G CA 0.052 45.179 45.100 0.045 0.000 0.660 114 G HN 0.448 nan 8.290 nan 0.000 0.525 115 N N 0.702 119.427 118.700 0.043 0.000 2.487 115 N HA 0.371 5.112 4.740 0.002 0.000 0.292 115 N C 0.407 175.943 175.510 0.043 0.000 1.108 115 N CA -0.423 52.649 53.050 0.037 0.000 0.956 115 N CB 0.899 39.406 38.487 0.032 0.000 1.176 115 N HN 0.298 nan 8.380 nan 0.000 0.484 116 K N 0.955 121.377 120.400 0.036 0.000 2.561 116 K HA -0.007 4.314 4.320 0.002 0.000 0.280 116 K C 0.101 176.724 176.600 0.039 0.000 0.975 116 K CA 0.221 56.530 56.287 0.036 0.000 1.024 116 K CB 0.331 32.847 32.500 0.026 0.000 0.883 116 K HN 0.338 nan 8.250 nan 0.000 0.496 117 L N 3.162 124.410 121.223 0.042 0.000 2.513 117 L HA 0.017 4.358 4.340 0.002 0.000 0.272 117 L C -0.163 176.719 176.870 0.020 0.000 1.187 117 L CA -0.242 54.622 54.840 0.040 0.000 0.895 117 L CB 0.277 42.358 42.059 0.037 0.000 1.147 117 L HN 0.278 nan 8.230 nan 0.000 0.483 118 V N 5.394 125.319 119.914 0.019 0.000 2.350 118 V HA 0.273 4.394 4.120 0.002 0.000 0.285 118 V C -2.093 173.999 176.094 -0.004 0.000 1.014 118 V CA -1.875 60.431 62.300 0.010 0.000 0.831 118 V CB 1.397 33.230 31.823 0.016 0.000 1.000 118 V HN 0.595 nan 8.190 nan 0.000 0.433 119 P HA 0.230 nan 4.420 nan 0.000 0.264 119 P C 1.077 178.372 177.300 -0.009 0.000 1.193 119 P CA 1.311 64.392 63.100 -0.032 0.000 0.763 119 P CB 0.735 32.427 31.700 -0.014 0.000 0.810 120 G N 1.299 110.093 108.800 -0.010 0.000 2.241 120 G HA2 -0.306 3.655 3.960 0.002 0.000 0.244 120 G HA3 -0.306 3.655 3.960 0.002 0.000 0.244 120 G C 0.903 175.813 174.900 0.016 0.000 0.998 120 G CA 0.909 46.014 45.100 0.008 0.000 0.621 120 G HN 0.764 nan 8.290 nan 0.000 0.519 121 T N -0.814 113.751 114.554 0.018 0.000 3.182 121 T HA 0.499 4.850 4.350 0.002 0.000 0.244 121 T C 1.127 175.852 174.700 0.041 0.000 0.981 121 T CA 1.689 63.804 62.100 0.025 0.000 1.182 121 T CB 0.054 68.934 68.868 0.021 0.000 1.043 121 T HN 0.612 nan 8.240 nan 0.000 0.424 122 T N 3.746 118.331 114.554 0.052 0.000 2.902 122 T HA 0.445 4.796 4.350 0.002 0.000 0.301 122 T C 0.655 175.444 174.700 0.148 0.000 1.012 122 T CA 0.291 62.444 62.100 0.088 0.000 1.151 122 T CB 0.695 69.622 68.868 0.099 0.000 0.946 122 T HN 0.667 nan 8.240 nan 0.000 0.542 123 T N 1.185 115.808 114.554 0.114 0.000 2.934 123 T HA 0.410 4.761 4.350 0.002 0.000 0.283 123 T C 1.298 176.003 174.700 0.009 0.000 1.005 123 T CA -1.097 61.047 62.100 0.074 0.000 1.041 123 T CB 0.994 69.839 68.868 -0.038 0.000 1.042 123 T HN 0.261 nan 8.240 nan 0.000 0.505 124 L N 1.385 122.402 121.223 -0.344 0.000 1.971 124 L HA -0.096 4.245 4.340 0.002 0.000 0.215 124 L C 2.560 179.098 176.870 -0.554 0.000 1.072 124 L CA 2.022 56.336 54.840 -0.876 0.000 0.758 124 L CB -1.390 39.964 42.059 -1.176 0.000 0.889 124 L HN 0.795 nan 8.230 nan 0.000 0.433 125 Q N -0.449 118.934 119.800 -0.696 0.000 2.368 125 Q HA -0.199 4.142 4.340 0.002 0.000 0.210 125 Q C 2.052 177.994 176.000 -0.097 0.000 0.982 125 Q CA 1.570 56.959 55.803 -0.691 0.000 0.884 125 Q CB -0.295 28.147 28.738 -0.493 0.000 0.933 125 Q HN 0.686 nan 8.270 nan 0.000 0.460 126 Q N -0.819 118.959 119.800 -0.038 0.000 2.360 126 Q HA 0.132 4.473 4.340 0.002 0.000 0.202 126 Q C -0.401 175.679 176.000 0.134 0.000 0.915 126 Q CA -0.179 55.664 55.803 0.066 0.000 0.943 126 Q CB 0.875 29.642 28.738 0.048 0.000 1.064 126 Q HN 0.105 nan 8.270 nan 0.000 0.511 127 V N 3.035 123.056 119.914 0.179 0.000 2.555 127 V HA 0.184 4.305 4.120 0.002 0.000 0.286 127 V C 0.127 176.384 176.094 0.272 0.000 1.044 127 V CA -0.002 62.443 62.300 0.241 0.000 1.026 127 V CB 0.324 32.329 31.823 0.304 0.000 0.981 127 V HN 0.210 nan 8.190 nan 0.000 0.480 128 I N 2.556 123.265 120.570 0.230 0.000 2.865 128 I HA 0.794 4.965 4.170 0.002 0.000 0.302 128 I C -1.039 175.218 176.117 0.233 0.000 1.140 128 I CA -1.016 60.421 61.300 0.228 0.000 1.021 128 I CB 2.541 40.639 38.000 0.164 0.000 1.233 128 I HN 0.208 nan 8.210 nan 0.000 0.427 129 V N 3.375 123.452 119.914 0.272 0.000 2.350 129 V HA 0.455 4.576 4.120 0.002 0.000 0.285 129 V C 0.019 176.286 176.094 0.287 0.000 1.014 129 V CA -0.210 62.255 62.300 0.276 0.000 0.831 129 V CB 1.031 33.035 31.823 0.301 0.000 1.000 129 V HN 0.840 nan 8.190 nan 0.000 0.433 130 S N 4.620 120.470 115.700 0.251 0.000 2.509 130 S HA 0.671 5.142 4.470 0.002 0.000 0.297 130 S C -0.466 174.282 174.600 0.246 0.000 1.118 130 S CA -0.503 57.829 58.200 0.219 0.000 1.074 130 S CB 1.809 65.088 63.200 0.133 0.000 1.038 130 S HN 0.643 nan 8.310 nan 0.000 0.498 131 L N 3.751 125.091 121.223 0.195 0.000 2.313 131 L HA 0.352 4.693 4.340 0.002 0.000 0.282 131 L C 0.317 177.198 176.870 0.018 0.000 1.092 131 L CA -0.061 54.785 54.840 0.010 0.000 0.831 131 L CB 0.345 42.409 42.059 0.009 0.000 1.159 131 L HN 0.422 nan 8.230 nan 0.000 0.442 132 K N 7.147 127.511 120.400 -0.059 0.000 2.363 132 K HA 0.200 4.521 4.320 0.002 0.000 0.289 132 K C -0.811 175.807 176.600 0.031 0.000 1.063 132 K CA -0.006 56.258 56.287 -0.038 0.000 0.967 132 K CB 0.003 32.438 32.500 -0.109 0.000 0.987 132 K HN 0.921 nan 8.250 nan 0.000 0.473 133 R N 0.757 121.307 120.500 0.083 0.000 2.739 133 R HA 0.505 4.846 4.340 0.002 0.000 0.271 133 R C -0.578 175.776 176.300 0.089 0.000 1.010 133 R CA -0.953 55.252 56.100 0.174 0.000 0.897 133 R CB 0.545 30.999 30.300 0.256 0.000 1.236 133 R HN 0.399 nan 8.270 nan 0.000 0.466 134 E N 0.433 120.693 120.200 0.101 0.000 2.267 134 E HA 0.513 4.865 4.350 0.002 0.000 0.258 134 E C 0.067 176.693 176.600 0.044 0.000 1.074 134 E CA -0.324 56.108 56.400 0.054 0.000 0.915 134 E CB 0.411 30.139 29.700 0.045 0.000 1.186 134 E HN 0.864 nan 8.360 nan 0.000 0.439 135 T N 0.116 114.681 114.554 0.019 0.000 2.761 135 T HA 0.549 4.900 4.350 0.002 0.000 0.287 135 T C 0.827 175.529 174.700 0.002 0.000 0.931 135 T CA 0.936 63.037 62.100 0.001 0.000 1.164 135 T CB -0.833 68.031 68.868 -0.007 0.000 0.876 135 T HN 1.705 nan 8.240 nan 0.000 0.534 136 G N 1.328 110.122 108.800 -0.010 0.000 2.339 136 G HA2 0.555 4.516 3.960 0.002 0.000 0.275 136 G HA3 0.555 4.516 3.960 0.002 0.000 0.275 136 G C -0.088 174.787 174.900 -0.041 0.000 1.323 136 G CA -0.092 44.998 45.100 -0.017 0.000 0.927 136 G HN 1.121 nan 8.290 nan 0.000 0.486 137 G N -0.928 107.847 108.800 -0.043 0.000 2.390 137 G HA2 0.567 4.528 3.960 0.002 0.000 0.270 137 G HA3 0.567 4.528 3.960 0.002 0.000 0.270 137 G C 0.231 175.085 174.900 -0.078 0.000 1.211 137 G CA -0.023 45.028 45.100 -0.082 0.000 0.842 137 G HN 1.245 nan 8.290 nan 0.000 0.519 138 V N 3.728 123.535 119.914 -0.179 0.000 2.359 138 V HA -0.019 4.102 4.120 0.002 0.000 0.248 138 V C 0.612 176.560 176.094 -0.243 0.000 1.091 138 V CA -0.210 61.891 62.300 -0.332 0.000 1.103 138 V CB -0.360 31.293 31.823 -0.284 0.000 1.176 138 V HN 0.857 nan 8.190 nan 0.000 0.488 139 N N 4.184 122.802 118.700 -0.137 0.000 2.321 139 N HA 0.158 4.899 4.740 0.002 0.000 0.242 139 N C -0.546 175.078 175.510 0.190 0.000 1.141 139 N CA -0.411 52.669 53.050 0.050 0.000 0.864 139 N CB 0.113 38.660 38.487 0.099 0.000 1.100 139 N HN 0.501 nan 8.380 nan 0.000 0.510 140 F N -1.725 118.340 119.950 0.192 0.000 2.631 140 F HA 0.658 5.186 4.527 0.002 0.000 0.328 140 F C 0.094 175.882 175.800 -0.019 0.000 1.067 140 F CA -1.665 56.405 58.000 0.118 0.000 0.969 140 F CB 1.049 40.093 39.000 0.073 0.000 1.332 140 F HN -0.132 nan 8.300 nan 0.000 0.490 141 E N 1.334 121.490 120.200 -0.072 0.000 2.216 141 E HA 0.481 4.832 4.350 0.002 0.000 0.279 141 E C -1.749 174.797 176.600 -0.089 0.000 0.997 141 E CA -0.758 55.292 56.400 -0.584 0.000 0.817 141 E CB 1.066 30.103 29.700 -1.105 0.000 1.096 141 E HN 0.538 nan 8.360 nan 0.000 0.393 142 F N 0.568 120.504 119.950 -0.023 0.000 2.563 142 F HA 0.421 4.949 4.527 0.002 0.000 0.316 142 F C -0.250 175.573 175.800 0.039 0.000 1.076 142 F CA -1.254 56.789 58.000 0.071 0.000 0.921 142 F CB 0.646 39.731 39.000 0.141 0.000 1.209 142 F HN 0.274 nan 8.300 nan 0.000 0.462 143 Q N 1.983 121.991 119.800 0.346 0.000 2.392 143 Q HA 0.115 4.456 4.340 0.002 0.000 0.262 143 Q C -0.328 175.814 176.000 0.235 0.000 1.003 143 Q CA -0.410 55.507 55.803 0.190 0.000 0.888 143 Q CB 0.383 29.224 28.738 0.172 0.000 1.260 143 Q HN 0.542 nan 8.270 nan 0.000 0.435 144 H N 1.187 120.325 119.070 0.113 0.000 2.972 144 H HA 0.001 4.558 4.556 0.002 0.000 0.343 144 H C -0.506 174.625 175.328 -0.327 0.000 1.054 144 H CA 0.386 56.369 56.048 -0.108 0.000 1.412 144 H CB 0.348 29.945 29.762 -0.276 0.000 1.385 144 H HN 0.299 nan 8.280 nan 0.000 0.600 145 L N 4.642 125.620 121.223 -0.408 0.000 2.341 145 L HA 0.294 4.635 4.340 0.002 0.000 0.278 145 L C -1.380 175.096 176.870 -0.657 0.000 1.005 145 L CA -0.547 53.956 54.840 -0.562 0.000 0.818 145 L CB 0.810 42.335 42.059 -0.891 0.000 1.259 145 L HN 0.375 nan 8.230 nan 0.000 0.418 146 Y N 4.526 124.721 120.300 -0.175 0.000 2.377 146 Y HA 0.536 5.087 4.550 0.001 0.000 0.339 146 Y C -0.772 175.131 175.900 0.005 0.000 1.011 146 Y CA -0.376 57.660 58.100 -0.106 0.000 1.093 146 Y CB 1.697 40.056 38.460 -0.168 0.000 1.201 146 Y HN 0.479 nan 8.280 nan 0.000 0.455 147 F N 1.515 121.491 119.950 0.043 0.000 2.507 147 F HA 0.755 5.283 4.527 0.001 0.000 0.325 147 F C 0.051 175.906 175.800 0.091 0.000 1.116 147 F CA -0.930 57.091 58.000 0.034 0.000 0.930 147 F CB 1.715 40.688 39.000 -0.044 0.000 1.146 147 F HN 0.563 nan 8.300 nan 0.000 0.447 148 G N 5.328 114.067 108.800 -0.102 0.000 2.588 148 G HA2 0.313 4.274 3.960 0.002 0.000 0.312 148 G HA3 0.313 4.274 3.960 0.002 0.000 0.312 148 G C -0.840 174.062 174.900 0.003 0.000 1.257 148 G CA -0.497 44.631 45.100 0.047 0.000 0.994 148 G HN 0.655 nan 8.290 nan 0.000 0.498 149 E N 0.867 121.209 120.200 0.237 0.000 2.438 149 E HA 0.026 4.377 4.350 0.002 0.000 0.261 149 E C 0.447 177.143 176.600 0.161 0.000 1.103 149 E CA -0.178 56.383 56.400 0.268 0.000 0.959 149 E CB 1.309 31.121 29.700 0.186 0.000 0.958 149 E HN 0.223 nan 8.360 nan 0.000 0.447 150 V N 2.802 122.835 119.914 0.198 0.000 2.625 150 V HA -0.084 4.037 4.120 0.002 0.000 0.305 150 V C 0.122 176.277 176.094 0.101 0.000 1.055 150 V CA 0.512 62.909 62.300 0.161 0.000 1.209 150 V CB 0.339 32.300 31.823 0.230 0.000 0.877 150 V HN 0.303 nan 8.190 nan 0.000 0.489 151 V N 5.589 125.534 119.914 0.052 0.000 2.384 151 V HA 0.294 4.415 4.120 0.002 0.000 0.287 151 V C 0.180 176.234 176.094 -0.067 0.000 1.020 151 V CA -0.788 61.509 62.300 -0.004 0.000 0.850 151 V CB 1.578 33.383 31.823 -0.030 0.000 0.987 151 V HN 0.901 nan 8.190 nan 0.000 0.436 152 E N 3.470 123.632 120.200 -0.063 0.000 2.166 152 E HA 0.339 4.690 4.350 0.002 0.000 0.279 152 E C -0.351 176.091 176.600 -0.262 0.000 1.095 152 E CA -0.182 56.169 56.400 -0.081 0.000 0.888 152 E CB 1.513 31.209 29.700 -0.007 0.000 1.041 152 E HN 0.628 nan 8.360 nan 0.000 0.414 153 V N 0.758 120.494 119.914 -0.296 0.000 2.459 153 V HA 0.467 4.588 4.120 0.002 0.000 0.295 153 V C -0.634 175.446 176.094 -0.022 0.000 1.029 153 V CA -0.862 61.103 62.300 -0.559 0.000 0.874 153 V CB 2.021 33.466 31.823 -0.629 0.000 0.985 153 V HN 0.441 nan 8.190 nan 0.000 0.438 154 D N 2.981 123.485 120.400 0.174 0.000 2.408 154 D HA 0.330 4.971 4.640 0.002 0.000 0.243 154 D C -1.354 175.194 176.300 0.413 0.000 1.075 154 D CA -0.128 54.033 54.000 0.269 0.000 0.832 154 D CB 1.842 42.773 40.800 0.220 0.000 1.162 154 D HN 0.896 nan 8.370 nan 0.000 0.515 155 H N 2.718 121.972 119.070 0.307 0.000 2.595 155 H HA 0.459 5.016 4.556 0.001 0.000 0.313 155 H C -1.350 174.231 175.328 0.421 0.000 1.023 155 H CA -0.334 55.937 56.048 0.371 0.000 1.218 155 H CB 0.333 30.322 29.762 0.379 0.000 1.403 155 H HN 0.164 nan 8.280 nan 0.000 0.477 156 L N 7.823 129.150 121.223 0.175 0.000 2.342 156 L HA 0.420 4.761 4.340 0.002 0.000 0.271 156 L C -1.480 175.143 176.870 -0.412 0.000 1.008 156 L CA -1.752 53.031 54.840 -0.095 0.000 0.818 156 L CB 2.108 44.139 42.059 -0.046 0.000 1.296 156 L HN 0.525 nan 8.230 nan 0.000 0.427 157 P HA 0.030 nan 4.420 nan 0.000 0.220 157 P C -0.133 176.937 177.300 -0.383 0.000 1.154 157 P CA 0.589 63.100 63.100 -0.982 0.000 0.830 157 P CB 0.519 31.468 31.700 -1.252 0.000 0.803 158 S N -2.200 113.329 115.700 -0.285 0.000 2.651 158 S HA 0.465 4.936 4.470 0.002 0.000 0.279 158 S C -0.069 174.459 174.600 -0.121 0.000 1.148 158 S CA -0.542 57.558 58.200 -0.166 0.000 0.837 158 S CB 0.693 63.806 63.200 -0.146 0.000 1.138 158 S HN 0.012 nan 8.310 nan 0.000 0.478 159 N N -0.371 118.277 118.700 -0.087 0.000 2.740 159 N HA -0.168 4.573 4.740 0.002 0.000 0.248 159 N C -0.446 175.031 175.510 -0.055 0.000 1.062 159 N CA 1.527 54.539 53.050 -0.063 0.000 0.704 159 N CB -1.390 37.063 38.487 -0.056 0.000 0.968 159 N HN 0.994 nan 8.380 nan 0.000 0.547 160 T N -1.288 113.228 114.554 -0.063 0.000 2.647 160 T HA 0.608 4.959 4.350 0.002 0.000 0.295 160 T C -1.475 173.181 174.700 -0.074 0.000 1.126 160 T CA -0.629 61.442 62.100 -0.048 0.000 1.040 160 T CB 0.824 69.676 68.868 -0.028 0.000 1.472 160 T HN 0.215 nan 8.240 nan 0.000 0.500 161 N N 0.436 119.098 118.700 -0.064 0.000 2.509 161 N HA 0.389 5.130 4.740 0.002 0.000 0.280 161 N C -1.256 174.214 175.510 -0.068 0.000 1.306 161 N CA -0.660 52.329 53.050 -0.101 0.000 0.782 161 N CB 0.848 39.308 38.487 -0.045 0.000 1.493 161 N HN 0.594 nan 8.380 nan 0.000 0.498 162 H N 0.965 120.075 119.070 0.066 0.000 3.004 162 H HA 0.062 4.619 4.556 0.002 0.000 0.316 162 H C 0.073 175.445 175.328 0.073 0.000 1.014 162 H CA 0.435 56.551 56.048 0.113 0.000 1.454 162 H CB 0.619 30.452 29.762 0.119 0.000 1.472 162 H HN 0.062 nan 8.280 nan 0.000 0.571 163 K N 4.468 125.004 120.400 0.227 0.000 2.234 163 K HA 0.344 4.665 4.320 0.002 0.000 0.282 163 K C 0.438 177.095 176.600 0.096 0.000 1.039 163 K CA -0.430 55.879 56.287 0.037 0.000 0.928 163 K CB 1.199 33.735 32.500 0.060 0.000 1.039 163 K HN 0.525 nan 8.250 nan 0.000 0.470 164 I N 3.824 124.346 120.570 -0.081 0.000 2.668 164 I HA 0.157 4.328 4.170 0.002 0.000 0.276 164 I C -0.792 175.263 176.117 -0.103 0.000 1.139 164 I CA -0.830 60.461 61.300 -0.014 0.000 1.133 164 I CB 0.261 38.222 38.000 -0.065 0.000 1.327 164 I HN 0.367 nan 8.210 nan 0.000 0.520 165 Y N 5.434 125.740 120.300 0.010 0.000 2.436 165 Y HA 0.230 4.781 4.550 0.002 0.000 0.336 165 Y C -1.973 173.870 175.900 -0.095 0.000 1.049 165 Y CA -2.060 56.024 58.100 -0.027 0.000 1.294 165 Y CB 0.296 38.747 38.460 -0.016 0.000 1.179 165 Y HN 0.319 nan 8.280 nan 0.000 0.520 166 P HA 0.054 nan 4.420 nan 0.000 0.271 166 P C -0.842 176.450 177.300 -0.014 0.000 1.220 166 P CA -0.060 63.029 63.100 -0.018 0.000 0.768 166 P CB 0.804 32.504 31.700 -0.001 0.000 0.848 167 V N 4.267 124.126 119.914 -0.091 0.000 2.266 167 V HA 0.214 4.335 4.120 0.002 0.000 0.271 167 V C 0.136 176.268 176.094 0.063 0.000 1.032 167 V CA -0.441 61.845 62.300 -0.023 0.000 0.806 167 V CB 0.056 31.833 31.823 -0.078 0.000 1.052 167 V HN 0.440 nan 8.190 nan 0.000 0.449 168 N N 4.176 122.920 118.700 0.074 0.000 2.406 168 N HA 0.480 5.221 4.740 0.002 0.000 0.251 168 N C -0.516 175.088 175.510 0.157 0.000 1.069 168 N CA -0.200 52.909 53.050 0.099 0.000 0.947 168 N CB 0.812 39.323 38.487 0.040 0.000 1.111 168 N HN 0.561 nan 8.380 nan 0.000 0.497 169 L N 2.618 124.006 121.223 0.274 0.000 2.375 169 L HA 0.469 4.810 4.340 0.002 0.000 0.271 169 L C 0.145 177.289 176.870 0.456 0.000 1.107 169 L CA -0.527 54.531 54.840 0.363 0.000 0.806 169 L CB 1.001 43.317 42.059 0.428 0.000 1.146 169 L HN 0.415 nan 8.230 nan 0.000 0.447 170 I N 2.801 123.597 120.570 0.376 0.000 2.404 170 I HA 0.321 4.492 4.170 0.002 0.000 0.293 170 I C -0.081 176.211 176.117 0.292 0.000 0.992 170 I CA -0.701 60.813 61.300 0.358 0.000 1.149 170 I CB 1.479 39.576 38.000 0.162 0.000 1.315 170 I HN 0.646 nan 8.210 nan 0.000 0.446 171 R N 5.836 126.502 120.500 0.277 0.000 2.210 171 R HA 0.132 4.473 4.340 0.002 0.000 0.338 171 R C -0.254 175.975 176.300 -0.119 0.000 1.062 171 R CA -0.352 55.647 56.100 -0.169 0.000 0.902 171 R CB 0.593 30.710 30.300 -0.306 0.000 1.050 171 R HN 0.639 nan 8.270 nan 0.000 0.461 172 D N 1.793 122.069 120.400 -0.206 0.000 2.347 172 D HA -0.041 4.600 4.640 0.002 0.000 0.215 172 D C 0.272 176.514 176.300 -0.096 0.000 0.976 172 D CA 0.979 54.858 54.000 -0.202 0.000 0.884 172 D CB 0.451 41.031 40.800 -0.366 0.000 0.915 172 D HN 0.604 nan 8.370 nan 0.000 0.526 173 T N -1.212 113.338 114.554 -0.007 0.000 2.895 173 T HA 0.547 4.899 4.350 0.002 0.000 0.283 173 T C -0.118 174.767 174.700 0.309 0.000 1.014 173 T CA -0.996 61.247 62.100 0.238 0.000 1.037 173 T CB 2.016 71.120 68.868 0.392 0.000 1.006 173 T HN -0.193 nan 8.240 nan 0.000 0.468 174 N N 1.554 120.455 118.700 0.335 0.000 2.295 174 N HA 0.347 5.088 4.740 0.002 0.000 0.293 174 N C -0.977 174.716 175.510 0.305 0.000 1.040 174 N CA -0.774 52.482 53.050 0.343 0.000 0.840 174 N CB 2.819 41.533 38.487 0.378 0.000 1.468 174 N HN 0.511 nan 8.380 nan 0.000 0.478 175 R N 1.054 121.689 120.500 0.226 0.000 2.368 175 R HA 0.465 4.806 4.340 0.002 0.000 0.302 175 R C -0.825 175.528 176.300 0.089 0.000 1.002 175 R CA -0.281 55.926 56.100 0.178 0.000 0.929 175 R CB 0.943 31.318 30.300 0.126 0.000 1.073 175 R HN 0.390 nan 8.270 nan 0.000 0.464 176 F N 1.568 121.629 119.950 0.185 0.000 2.460 176 F HA 0.317 4.845 4.527 0.002 0.000 0.341 176 F C 0.177 176.059 175.800 0.137 0.000 1.130 176 F CA -0.794 57.323 58.000 0.195 0.000 0.962 176 F CB 1.515 40.620 39.000 0.175 0.000 1.171 176 F HN 0.315 nan 8.300 nan 0.000 0.436 177 N N 6.137 124.983 118.700 0.244 0.000 2.439 177 N HA 0.459 5.200 4.740 0.002 0.000 0.249 177 N C -1.061 174.574 175.510 0.208 0.000 1.003 177 N CA -0.219 52.941 53.050 0.184 0.000 0.942 177 N CB 1.618 40.167 38.487 0.104 0.000 1.115 177 N HN 0.473 nan 8.380 nan 0.000 0.505 178 L N 1.338 122.718 121.223 0.261 0.000 2.342 178 L HA 0.856 5.197 4.340 0.002 0.000 0.271 178 L C -0.112 176.985 176.870 0.378 0.000 1.008 178 L CA -0.932 54.075 54.840 0.279 0.000 0.818 178 L CB 1.900 44.167 42.059 0.346 0.000 1.296 178 L HN 0.394 nan 8.230 nan 0.000 0.427 179 A N 2.312 125.357 122.820 0.374 0.000 2.520 179 A HA 0.801 5.122 4.320 0.002 0.000 0.298 179 A C -1.588 176.298 177.584 0.503 0.000 1.051 179 A CA -0.363 51.911 52.037 0.396 0.000 0.690 179 A CB 2.043 21.153 19.000 0.184 0.000 1.281 179 A HN 0.529 nan 8.150 nan 0.000 0.402 183 Y N 2.436 122.772 120.300 0.060 0.000 2.465 183 Y HA 0.382 4.933 4.550 0.002 0.000 0.331 183 Y C 1.395 177.342 175.900 0.080 0.000 1.102 183 Y CA 1.578 59.737 58.100 0.098 0.000 1.358 183 Y CB 0.397 38.966 38.460 0.181 0.000 1.213 183 Y HN 1.094 nan 8.280 nan 0.000 0.525 184 E N 1.468 121.400 120.200 -0.447 0.000 3.247 184 E HA -0.421 3.930 4.350 0.002 0.000 0.424 184 E C 1.092 177.606 176.600 -0.144 0.000 1.544 184 E CA 2.185 58.357 56.400 -0.380 0.000 1.208 184 E CB -1.491 27.892 29.700 -0.528 0.000 1.473 184 E HN 0.890 nan 8.360 nan 0.000 0.472 185 E N 2.106 122.248 120.200 -0.097 0.000 2.501 185 E HA 0.202 4.553 4.350 0.002 0.000 0.201 185 E C 0.557 177.160 176.600 0.006 0.000 1.016 185 E CA 0.426 56.806 56.400 -0.033 0.000 0.920 185 E CB -0.224 29.459 29.700 -0.028 0.000 1.023 185 E HN 0.397 nan 8.360 nan 0.000 0.474 193 Y N 0.826 121.072 120.300 -0.090 0.000 2.536 193 Y HA 0.639 5.190 4.550 0.002 0.000 0.347 193 Y C 0.537 176.301 175.900 -0.227 0.000 1.000 193 Y CA -0.737 57.293 58.100 -0.117 0.000 1.051 193 Y CB 2.031 40.446 38.460 -0.075 0.000 1.259 193 Y HN -0.122 nan 8.280 nan 0.000 0.468 194 T N -1.136 113.393 114.554 -0.042 0.000 2.893 194 T HA 0.767 5.118 4.350 0.002 0.000 0.291 194 T C -1.198 173.466 174.700 -0.060 0.000 1.028 194 T CA -0.732 61.294 62.100 -0.123 0.000 0.995 194 T CB 1.169 70.003 68.868 -0.058 0.000 1.051 194 T HN 0.208 nan 8.240 nan 0.000 0.470 195 F N 1.015 120.962 119.950 -0.005 0.000 2.523 195 F HA 0.782 5.310 4.527 0.002 0.000 0.329 195 F C 0.586 176.228 175.800 -0.263 0.000 1.061 195 F CA -0.953 56.959 58.000 -0.147 0.000 0.967 195 F CB 1.793 40.808 39.000 0.024 0.000 1.218 195 F HN 0.967 nan 8.300 nan 0.000 0.480 196 E N 0.681 120.676 120.200 -0.341 0.000 2.396 196 E HA 0.567 4.918 4.350 0.002 0.000 0.280 196 E C -2.060 174.272 176.600 -0.448 0.000 1.065 196 E CA -0.799 55.434 56.400 -0.278 0.000 0.831 196 E CB 1.945 31.558 29.700 -0.145 0.000 1.272 196 E HN 0.514 nan 8.360 nan 0.000 0.443 197 I N 1.711 122.156 120.570 -0.210 0.000 2.410 197 I HA 0.227 4.398 4.170 0.002 0.000 0.286 197 I C -0.532 175.585 176.117 0.001 0.000 1.009 197 I CA -0.673 60.561 61.300 -0.110 0.000 1.111 197 I CB 1.976 39.906 38.000 -0.117 0.000 1.262 197 I HN 0.494 nan 8.210 nan 0.000 0.443 198 Q N 5.608 125.394 119.800 -0.024 0.000 2.303 198 Q HA 0.690 5.031 4.340 0.002 0.000 0.257 198 Q C -1.040 174.931 176.000 -0.049 0.000 0.941 198 Q CA -0.559 55.211 55.803 -0.056 0.000 0.931 198 Q CB 1.674 30.362 28.738 -0.084 0.000 1.215 198 Q HN 0.792 nan 8.270 nan 0.000 0.437 199 A N 5.286 128.047 122.820 -0.099 0.000 2.350 199 A HA 0.627 4.948 4.320 0.002 0.000 0.324 199 A C -2.453 174.895 177.584 -0.394 0.000 1.118 199 A CA -1.704 50.151 52.037 -0.303 0.000 0.783 199 A CB 1.121 20.161 19.000 0.068 0.000 1.236 199 A HN 0.664 nan 8.150 nan 0.000 0.457 200 P HA 0.292 nan 4.420 nan 0.000 0.214 200 P C -0.985 176.012 177.300 -0.506 0.000 1.826 200 P CA 0.255 63.062 63.100 -0.489 0.000 0.977 200 P CB -0.380 31.000 31.700 -0.534 0.000 1.930 201 E N 0.275 120.290 120.200 -0.309 0.000 2.437 201 E HA 0.378 4.729 4.350 0.002 0.000 0.280 201 E C -0.013 176.488 176.600 -0.165 0.000 1.044 201 E CA -0.920 55.345 56.400 -0.226 0.000 0.826 201 E CB 0.026 29.692 29.700 -0.057 0.000 1.358 201 E HN -0.177 nan 8.360 nan 0.000 0.459 202 N N 0.805 119.406 118.700 -0.164 0.000 2.187 202 N HA 0.230 4.971 4.740 0.002 0.000 0.212 202 N C 0.254 175.728 175.510 -0.061 0.000 1.152 202 N CA 0.121 53.098 53.050 -0.122 0.000 0.872 202 N CB 0.824 39.236 38.487 -0.125 0.000 1.025 202 N HN 1.088 nan 8.380 nan 0.000 0.514 203 A N -0.805 122.009 122.820 -0.010 0.000 2.832 203 A HA -0.121 4.200 4.320 0.002 0.000 0.280 203 A C -0.466 177.183 177.584 0.109 0.000 1.464 203 A CA 0.912 53.052 52.037 0.172 0.000 0.804 203 A CB -2.305 16.839 19.000 0.240 0.000 1.020 203 A HN 0.225 nan 8.150 nan 0.000 0.563 204 V N -0.168 119.668 119.914 -0.130 0.000 2.482 204 V HA 0.578 4.699 4.120 0.002 0.000 0.295 204 V C -0.575 175.333 176.094 -0.310 0.000 1.026 204 V CA -0.620 61.642 62.300 -0.062 0.000 0.856 204 V CB 1.486 33.296 31.823 -0.021 0.000 1.001 204 V HN 0.392 nan 8.190 nan 0.000 0.424 205 Y N 2.359 122.701 120.300 0.069 0.000 2.352 205 Y HA 0.554 5.105 4.550 0.001 0.000 0.339 205 Y C 1.023 176.946 175.900 0.038 0.000 0.992 205 Y CA -0.386 57.715 58.100 0.003 0.000 1.100 205 Y CB 2.198 40.612 38.460 -0.077 0.000 1.192 205 Y HN 0.760 nan 8.280 nan 0.000 0.458 206 S N 3.141 118.886 115.700 0.075 0.000 2.640 206 S HA 0.007 4.478 4.470 0.002 0.000 0.262 206 S C 1.205 175.899 174.600 0.157 0.000 1.232 206 S CA -0.512 57.754 58.200 0.110 0.000 0.988 206 S CB 0.217 63.424 63.200 0.012 0.000 1.034 206 S HN 0.955 nan 8.310 nan 0.000 0.569 207 W N 0.095 121.500 121.300 0.175 0.000 2.421 207 W HA 0.008 4.671 4.660 0.005 0.000 0.270 207 W C 0.845 177.532 176.519 0.281 0.000 1.233 207 W CA 1.238 58.730 57.345 0.246 0.000 1.226 207 W CB -1.048 28.450 29.460 0.063 0.000 1.121 207 W HN 0.742 nan 8.180 nan 0.000 0.579 208 E N 0.585 120.224 120.200 -0.934 0.000 2.489 208 E HA -0.108 4.243 4.350 0.002 0.000 0.193 208 E C 0.333 176.595 176.600 -0.564 0.000 1.057 208 E CA 0.222 56.088 56.400 -0.890 0.000 0.866 208 E CB -0.332 28.727 29.700 -1.070 0.000 0.916 208 E HN 0.061 nan 8.360 nan 0.000 0.500 209 N N 1.658 119.939 118.700 -0.698 0.000 2.815 209 N HA -0.136 4.605 4.740 0.002 0.000 0.249 209 N C -1.410 173.989 175.510 -0.185 0.000 1.114 209 N CA 0.573 53.112 53.050 -0.851 0.000 0.717 209 N CB -0.748 37.042 38.487 -1.162 0.000 1.074 209 N HN 0.095 nan 8.380 nan 0.000 0.555 210 E N 0.148 120.293 120.200 -0.091 0.000 2.179 210 E HA 0.450 4.801 4.350 0.002 0.000 0.275 210 E C -2.347 174.243 176.600 -0.017 0.000 0.945 210 E CA -1.806 54.613 56.400 0.031 0.000 0.792 210 E CB 1.010 30.679 29.700 -0.052 0.000 1.125 210 E HN 0.174 nan 8.360 nan 0.000 0.397 211 P HA -0.041 nan 4.420 nan 0.000 0.266 211 P C 0.916 178.104 177.300 -0.188 0.000 1.195 211 P CA 0.357 63.222 63.100 -0.391 0.000 0.768 211 P CB 0.455 32.026 31.700 -0.215 0.000 0.838 212 T N -0.314 114.119 114.554 -0.202 0.000 3.067 212 T HA 0.240 4.591 4.350 0.002 0.000 0.257 212 T C 0.833 175.474 174.700 -0.099 0.000 1.105 212 T CA 0.389 62.432 62.100 -0.095 0.000 1.104 212 T CB -0.307 68.531 68.868 -0.052 0.000 0.925 212 T HN 0.485 nan 8.240 nan 0.000 0.498 213 G N 0.444 109.154 108.800 -0.150 0.000 2.642 213 G HA2 0.494 4.455 3.960 0.002 0.000 0.293 213 G HA3 0.494 4.455 3.960 0.002 0.000 0.293 213 G C 0.123 174.882 174.900 -0.236 0.000 1.341 213 G CA -0.642 44.363 45.100 -0.159 0.000 0.916 213 G HN 0.248 nan 8.290 nan 0.000 0.474 214 Q N 0.227 119.875 119.800 -0.255 0.000 2.432 214 Q HA 0.296 4.637 4.340 0.002 0.000 0.205 214 Q C 1.547 177.366 176.000 -0.302 0.000 0.945 214 Q CA 0.668 56.258 55.803 -0.354 0.000 0.924 214 Q CB 0.249 28.796 28.738 -0.318 0.000 1.016 214 Q HN 1.421 nan 8.270 nan 0.000 0.503 215 G N 2.399 111.066 108.800 -0.221 0.000 2.602 215 G HA2 -0.329 3.632 3.960 0.002 0.000 0.310 215 G HA3 -0.329 3.632 3.960 0.002 0.000 0.310 215 G C -1.826 172.969 174.900 -0.176 0.000 1.183 215 G CA 0.287 45.274 45.100 -0.188 0.000 0.979 215 G HN 0.506 nan 8.290 nan 0.000 0.545 216 P HA 0.589 nan 4.420 nan 0.000 0.275 216 P C -0.413 176.773 177.300 -0.191 0.000 1.266 216 P CA -0.280 62.699 63.100 -0.202 0.000 0.793 216 P CB 1.133 32.721 31.700 -0.187 0.000 1.074 217 I N -0.750 119.688 120.570 -0.221 0.000 2.689 217 I HA 0.315 4.486 4.170 0.002 0.000 0.299 217 I C -0.892 175.011 176.117 -0.356 0.000 1.059 217 I CA -0.529 60.593 61.300 -0.296 0.000 1.055 217 I CB 2.224 40.014 38.000 -0.351 0.000 1.243 217 I HN 0.222 nan 8.210 nan 0.000 0.425 218 T N 5.932 120.260 114.554 -0.376 0.000 2.786 218 T HA 0.444 4.795 4.350 0.002 0.000 0.283 218 T C -1.126 173.346 174.700 -0.379 0.000 0.992 218 T CA -0.149 61.775 62.100 -0.293 0.000 0.954 218 T CB 0.473 69.239 68.868 -0.170 0.000 0.934 218 T HN 0.235 nan 8.240 nan 0.000 0.440 219 Y N 2.000 122.264 120.300 -0.060 0.000 2.367 219 Y HA 0.510 5.060 4.550 0.001 0.000 0.342 219 Y C 0.259 176.112 175.900 -0.079 0.000 0.979 219 Y CA -0.842 57.224 58.100 -0.057 0.000 1.161 219 Y CB 0.699 39.148 38.460 -0.018 0.000 1.155 219 Y HN 0.312 nan 8.280 nan 0.000 0.503 220 V N 6.088 126.036 119.914 0.056 0.000 2.667 220 V HA 0.435 4.556 4.120 0.002 0.000 0.308 220 V C -2.187 173.932 176.094 0.041 0.000 1.048 220 V CA -2.688 59.624 62.300 0.021 0.000 0.928 220 V CB 2.004 33.824 31.823 -0.005 0.000 1.004 220 V HN 0.550 nan 8.190 nan 0.000 0.444 221 P HA 0.041 nan 4.420 nan 0.000 0.267 221 P C -0.410 176.906 177.300 0.026 0.000 1.200 221 P CA 0.274 63.357 63.100 -0.029 0.000 0.772 221 P CB 0.138 31.827 31.700 -0.018 0.000 0.855 222 Y N 0.875 121.235 120.300 0.100 0.000 2.497 222 Y HA 0.341 4.892 4.550 0.002 0.000 0.265 222 Y C 0.132 176.138 175.900 0.177 0.000 1.111 222 Y CA -0.363 57.806 58.100 0.116 0.000 1.288 222 Y CB -0.388 38.131 38.460 0.099 0.000 1.082 222 Y HN 0.247 nan 8.280 nan 0.000 0.536 223 Y N 1.237 121.484 120.300 -0.089 0.000 2.421 223 Y HA 0.675 5.226 4.550 0.002 0.000 0.339 223 Y C -0.957 174.918 175.900 -0.042 0.000 0.996 223 Y CA -1.079 57.013 58.100 -0.013 0.000 1.046 223 Y CB 1.981 40.452 38.460 0.020 0.000 1.226 223 Y HN 0.032 nan 8.280 nan 0.000 0.445 232 V N 2.494 122.435 119.914 0.044 0.000 2.521 232 V HA 0.476 4.597 4.120 0.002 0.000 0.286 232 V C 1.420 177.553 176.094 0.066 0.000 1.034 232 V CA -0.048 62.291 62.300 0.064 0.000 1.045 232 V CB 0.715 32.583 31.823 0.075 0.000 0.974 232 V HN 0.744 nan 8.190 nan 0.000 0.480 236 A N 4.179 127.154 122.820 0.259 0.000 2.515 236 A HA 0.908 5.230 4.320 0.002 0.000 0.298 236 A C -1.115 176.606 177.584 0.229 0.000 1.059 236 A CA -0.796 51.364 52.037 0.205 0.000 0.698 236 A CB 1.615 20.778 19.000 0.272 0.000 1.289 236 A HN 0.734 nan 8.150 nan 0.000 0.404 237 R N 0.744 121.293 120.500 0.081 0.000 2.513 237 R HA 0.609 4.950 4.340 0.002 0.000 0.301 237 R C -1.464 174.499 176.300 -0.561 0.000 0.968 237 R CA -0.596 55.406 56.100 -0.162 0.000 0.872 237 R CB 1.779 31.941 30.300 -0.231 0.000 1.177 237 R HN 0.728 nan 8.270 nan 0.000 0.444 238 L N -0.002 121.100 121.223 -0.202 0.000 2.376 238 L HA 0.636 4.977 4.340 0.002 0.000 0.258 238 L C -0.897 176.068 176.870 0.159 0.000 1.013 238 L CA -0.842 53.950 54.840 -0.080 0.000 0.822 238 L CB 2.037 44.115 42.059 0.032 0.000 1.388 238 L HN 0.640 nan 8.230 nan 0.000 0.413 239 N N -0.826 117.939 118.700 0.108 0.000 2.295 239 N HA 0.718 5.459 4.740 0.002 0.000 0.293 239 N C -0.855 174.523 175.510 -0.219 0.000 1.040 239 N CA -0.467 52.555 53.050 -0.047 0.000 0.840 239 N CB 2.419 40.651 38.487 -0.424 0.000 1.468 239 N HN 0.959 nan 8.380 nan 0.000 0.478 243 L N 3.847 125.081 121.223 0.018 0.000 2.337 243 L HA 0.485 4.826 4.340 0.002 0.000 0.269 243 L C -0.760 175.927 176.870 -0.304 0.000 1.018 243 L CA -0.442 54.211 54.840 -0.312 0.000 0.876 243 L CB 0.893 42.706 42.059 -0.409 0.000 1.236 243 L HN 0.297 nan 8.230 nan 0.000 0.436 244 L N 2.652 123.769 121.223 -0.176 0.000 2.280 244 L HA 0.358 4.699 4.340 0.002 0.000 0.287 244 L C 0.170 176.928 176.870 -0.187 0.000 1.023 244 L CA -0.461 54.269 54.840 -0.184 0.000 0.819 244 L CB 1.438 43.338 42.059 -0.264 0.000 1.212 244 L HN 0.423 nan 8.230 nan 0.000 0.420 245 N N 4.254 122.834 118.700 -0.200 0.000 2.605 245 N HA 0.199 4.940 4.740 0.002 0.000 0.258 245 N C -0.760 174.692 175.510 -0.098 0.000 1.156 245 N CA 0.022 53.033 53.050 -0.066 0.000 1.008 245 N CB 0.202 38.705 38.487 0.027 0.000 1.354 245 N HN 0.516 nan 8.380 nan 0.000 0.509 246 R N 0.708 121.127 120.500 -0.136 0.000 2.837 246 R HA 0.366 4.707 4.340 0.002 0.000 0.271 246 R C -0.685 175.622 176.300 0.011 0.000 0.993 246 R CA -0.985 54.973 56.100 -0.237 0.000 0.931 246 R CB 1.497 31.303 30.300 -0.823 0.000 1.206 246 R HN 0.279 nan 8.270 nan 0.000 0.474 247 S N 0.197 115.927 115.700 0.049 0.000 2.498 247 S HA 0.290 4.761 4.470 0.002 0.000 0.281 247 S C 1.104 175.869 174.600 0.274 0.000 1.265 247 S CA 1.286 59.567 58.200 0.135 0.000 1.071 247 S CB 0.080 63.334 63.200 0.090 0.000 0.894 247 S HN 0.849 nan 8.310 nan 0.000 0.491 248 G N 4.303 113.252 108.800 0.250 0.000 2.176 248 G HA2 -0.236 3.725 3.960 0.002 0.000 0.253 248 G HA3 -0.236 3.725 3.960 0.002 0.000 0.253 248 G C -0.305 174.765 174.900 0.283 0.000 0.979 248 G CA 0.058 45.296 45.100 0.230 0.000 0.641 248 G HN 0.644 nan 8.290 nan 0.000 0.530 249 W N 2.082 123.415 121.300 0.056 0.000 2.311 249 W HA 0.612 5.273 4.660 0.001 0.000 0.317 249 W C -0.633 175.941 176.519 0.091 0.000 1.065 249 W CA -1.123 56.258 57.345 0.060 0.000 1.364 249 W CB 0.890 30.436 29.460 0.144 0.000 1.233 249 W HN -0.021 nan 8.180 nan 0.000 0.409 250 D N 3.402 123.887 120.400 0.141 0.000 2.454 250 D HA 0.104 4.745 4.640 0.002 0.000 0.225 250 D C -0.815 175.514 176.300 0.048 0.000 1.081 250 D CA -0.512 53.557 54.000 0.115 0.000 0.864 250 D CB 0.519 41.336 40.800 0.028 0.000 1.040 250 D HN 0.170 nan 8.370 nan 0.000 0.517 251 Y N 1.538 121.903 120.300 0.108 0.000 2.336 251 Y HA 0.251 4.802 4.550 0.002 0.000 0.335 251 Y C 0.931 176.870 175.900 0.066 0.000 1.046 251 Y CA -0.081 58.075 58.100 0.093 0.000 1.198 251 Y CB 1.106 39.635 38.460 0.115 0.000 1.182 251 Y HN -0.095 nan 8.280 nan 0.000 0.502 252 K N 3.556 124.050 120.400 0.158 0.000 2.378 252 K HA 0.380 4.701 4.320 0.002 0.000 0.252 252 K C -1.661 175.010 176.600 0.119 0.000 0.931 252 K CA -0.860 55.488 56.287 0.101 0.000 0.794 252 K CB 2.064 34.568 32.500 0.008 0.000 1.181 252 K HN 0.454 nan 8.250 nan 0.000 0.425 253 F N 4.209 124.170 119.950 0.019 0.000 2.385 253 F HA 0.465 4.993 4.527 0.002 0.000 0.360 253 F C -0.755 175.049 175.800 0.007 0.000 1.122 253 F CA -0.690 57.330 58.000 0.033 0.000 1.090 253 F CB 0.489 39.558 39.000 0.116 0.000 1.150 253 F HN 0.329 nan 8.300 nan 0.000 0.472 254 I N 7.561 127.973 120.570 -0.263 0.000 2.406 254 I HA 0.369 4.540 4.170 0.002 0.000 0.290 254 I C -0.647 175.471 176.117 0.002 0.000 0.999 254 I CA -0.656 60.609 61.300 -0.058 0.000 1.124 254 I CB 1.825 39.782 38.000 -0.072 0.000 1.289 254 I HN 0.400 nan 8.210 nan 0.000 0.441 255 I N 6.379 127.139 120.570 0.317 0.000 2.354 255 I HA 0.465 4.636 4.170 0.002 0.000 0.292 255 I C -0.023 176.276 176.117 0.304 0.000 0.989 255 I CA -0.523 61.031 61.300 0.422 0.000 1.188 255 I CB 1.087 39.478 38.000 0.652 0.000 1.342 255 I HN 0.516 nan 8.210 nan 0.000 0.457 256 R N 3.333 123.958 120.500 0.208 0.000 2.832 256 R HA 0.312 4.653 4.340 0.002 0.000 0.271 256 R C -0.792 175.560 176.300 0.087 0.000 0.996 256 R CA -0.992 55.179 56.100 0.119 0.000 0.977 256 R CB 1.758 32.081 30.300 0.038 0.000 1.168 256 R HN 0.516 nan 8.270 nan 0.000 0.482 257 D N 1.244 121.636 120.400 -0.012 0.000 2.343 257 D HA 0.064 4.705 4.640 0.002 0.000 0.255 257 D C 0.714 176.933 176.300 -0.135 0.000 1.187 257 D CA 0.119 54.023 54.000 -0.161 0.000 0.875 257 D CB 1.634 42.334 40.800 -0.167 0.000 1.136 257 D HN 0.628 nan 8.370 nan 0.000 0.469 258 A N 4.160 126.874 122.820 -0.176 0.000 1.908 258 A HA -0.279 4.042 4.320 0.002 0.000 0.218 258 A C 2.153 179.677 177.584 -0.100 0.000 1.181 258 A CA 2.375 54.339 52.037 -0.123 0.000 0.627 258 A CB -1.112 17.807 19.000 -0.135 0.000 0.818 258 A HN 0.779 nan 8.150 nan 0.000 0.445 259 N N -1.311 117.321 118.700 -0.115 0.000 2.135 259 N HA -0.104 4.637 4.740 0.002 0.000 0.186 259 N C 2.032 177.500 175.510 -0.069 0.000 1.027 259 N CA 2.163 55.161 53.050 -0.087 0.000 0.849 259 N CB -0.911 37.521 38.487 -0.092 0.000 1.002 259 N HN 0.511 nan 8.380 nan 0.000 0.425 260 T N -1.294 113.216 114.554 -0.074 0.000 3.065 260 T HA 0.105 4.456 4.350 0.002 0.000 0.252 260 T C 0.033 174.706 174.700 -0.046 0.000 1.099 260 T CA 0.783 62.850 62.100 -0.055 0.000 1.063 260 T CB -0.471 68.364 68.868 -0.055 0.000 0.948 260 T HN 0.573 nan 8.240 nan 0.000 0.506 261 E N -0.296 119.875 120.200 -0.049 0.000 3.170 261 E HA -0.188 4.163 4.350 0.002 0.000 0.284 261 E C 0.044 176.628 176.600 -0.026 0.000 0.967 261 E CA 0.248 56.626 56.400 -0.037 0.000 0.919 261 E CB -1.758 27.922 29.700 -0.033 0.000 1.469 261 E HN 0.636 nan 8.360 nan 0.000 0.444 262 A N 1.451 124.256 122.820 -0.025 0.000 2.331 262 A HA 0.323 4.644 4.320 0.002 0.000 0.283 262 A C 0.245 177.835 177.584 0.010 0.000 1.142 262 A CA -0.279 51.750 52.037 -0.013 0.000 0.812 262 A CB 0.700 19.689 19.000 -0.019 0.000 1.074 262 A HN 0.252 nan 8.150 nan 0.000 0.497 263 E N 1.471 121.683 120.200 0.021 0.000 2.366 263 E HA 0.203 4.554 4.350 0.002 0.000 0.266 263 E C 0.699 177.344 176.600 0.075 0.000 1.015 263 E CA 0.230 56.663 56.400 0.056 0.000 0.906 263 E CB 0.570 30.291 29.700 0.035 0.000 0.979 263 E HN 0.617 nan 8.360 nan 0.000 0.443 264 V N 2.561 122.555 119.914 0.133 0.000 3.570 264 V HA 0.367 4.488 4.120 0.002 0.000 0.257 264 V C 0.021 176.279 176.094 0.273 0.000 1.272 264 V CA -0.248 62.116 62.300 0.107 0.000 1.079 264 V CB -0.250 31.566 31.823 -0.013 0.000 0.829 264 V HN 0.680 nan 8.190 nan 0.000 0.454 265 W N -0.376 121.011 121.300 0.145 0.000 3.363 265 W HA 0.717 5.378 4.660 0.002 0.000 0.306 265 W C -1.170 175.475 176.519 0.210 0.000 1.253 265 W CA -0.028 57.454 57.345 0.229 0.000 1.195 265 W CB 1.736 31.440 29.460 0.407 0.000 1.366 265 W HN -0.029 nan 8.180 nan 0.000 0.551 266 S N 3.974 119.374 115.700 -0.499 0.000 2.536 266 S HA 0.737 5.208 4.470 0.002 0.000 0.271 266 S C -2.269 171.895 174.600 -0.728 0.000 1.134 266 S CA -0.345 57.573 58.200 -0.469 0.000 0.897 266 S CB 0.950 64.038 63.200 -0.186 0.000 1.094 266 S HN 0.455 nan 8.310 nan 0.000 0.473 267 Y N 2.459 122.348 120.300 -0.683 0.000 2.571 267 Y HA 0.459 5.010 4.550 0.002 0.000 0.341 267 Y C -0.310 175.518 175.900 -0.120 0.000 1.076 267 Y CA -0.825 56.997 58.100 -0.463 0.000 1.029 267 Y CB 1.423 39.533 38.460 -0.584 0.000 1.308 267 Y HN 0.723 nan 8.280 nan 0.000 0.461 268 N N 3.525 122.135 118.700 -0.150 0.000 2.427 268 N HA 0.045 4.786 4.740 0.002 0.000 0.269 268 N C -0.417 175.216 175.510 0.204 0.000 1.235 268 N CA 0.134 53.195 53.050 0.019 0.000 0.934 268 N CB 0.205 38.656 38.487 -0.061 0.000 1.121 268 N HN 0.725 nan 8.380 nan 0.000 0.480 272 L N 1.516 122.897 121.223 0.264 0.000 2.083 272 L HA 0.083 4.424 4.340 0.002 0.000 0.209 272 L C 2.079 179.034 176.870 0.142 0.000 1.083 272 L CA 1.481 56.427 54.840 0.176 0.000 0.752 272 L CB -0.459 41.700 42.059 0.165 0.000 0.899 272 L HN 0.270 nan 8.230 nan 0.000 0.433 273 L N -0.903 120.448 121.223 0.214 0.000 2.492 273 L HA -0.031 4.310 4.340 0.002 0.000 0.223 273 L C 2.578 179.739 176.870 0.484 0.000 1.132 273 L CA 0.690 55.718 54.840 0.313 0.000 0.850 273 L CB -0.332 41.789 42.059 0.104 0.000 0.966 273 L HN 0.318 nan 8.230 nan 0.000 0.454 274 S N -0.393 115.460 115.700 0.255 0.000 2.470 274 S HA 0.090 4.561 4.470 0.002 0.000 0.225 274 S C 0.947 175.515 174.600 -0.054 0.000 1.006 274 S CA -0.207 57.968 58.200 -0.043 0.000 0.934 274 S CB -0.393 62.493 63.200 -0.523 0.000 0.778 274 S HN 0.219 nan 8.310 nan 0.000 0.517 275 I N 2.523 123.074 120.570 -0.033 0.000 2.598 275 I HA 0.228 4.399 4.170 0.002 0.000 0.284 275 I C 1.279 177.281 176.117 -0.192 0.000 1.140 275 I CA 0.331 61.538 61.300 -0.155 0.000 1.420 275 I CB 0.312 38.190 38.000 -0.204 0.000 1.387 275 I HN 0.422 nan 8.210 nan 0.000 0.553 276 A N 4.494 127.176 122.820 -0.230 0.000 2.816 276 A HA -0.259 4.062 4.320 0.002 0.000 0.270 276 A C 0.865 178.402 177.584 -0.078 0.000 1.413 276 A CA 1.430 53.391 52.037 -0.128 0.000 0.866 276 A CB -1.879 17.045 19.000 -0.127 0.000 1.032 276 A HN 0.904 nan 8.150 nan 0.000 0.642 277 R N -0.385 120.048 120.500 -0.112 0.000 2.694 277 R HA 0.514 4.855 4.340 0.002 0.000 0.268 277 R C -2.433 173.715 176.300 -0.254 0.000 1.061 277 R CA -0.704 55.255 56.100 -0.233 0.000 1.133 277 R CB -0.262 29.790 30.300 -0.414 0.000 1.020 277 R HN 0.266 nan 8.270 nan 0.000 0.475 278 P HA 0.013 nan 4.420 nan 0.000 0.276 278 P C 0.141 177.326 177.300 -0.192 0.000 1.230 278 P CA -0.516 62.481 63.100 -0.172 0.000 0.776 278 P CB 1.265 32.918 31.700 -0.079 0.000 0.888 279 V N -0.829 119.025 119.914 -0.100 0.000 3.528 279 V HA 0.309 4.430 4.120 0.002 0.000 0.294 279 V C 0.169 176.245 176.094 -0.031 0.000 1.404 279 V CA 0.133 62.394 62.300 -0.065 0.000 1.065 279 V CB -0.267 31.522 31.823 -0.057 0.000 0.904 279 V HN 0.332 nan 8.190 nan 0.000 0.435 280 S N 1.100 116.781 115.700 -0.032 0.000 2.500 280 S HA 0.655 5.126 4.470 0.002 0.000 0.301 280 S C -0.137 174.429 174.600 -0.057 0.000 1.092 280 S CA -0.760 57.412 58.200 -0.046 0.000 1.030 280 S CB 2.112 65.270 63.200 -0.070 0.000 1.031 280 S HN 0.483 nan 8.310 nan 0.000 0.483 281 R N 0.289 120.716 120.500 -0.122 0.000 2.747 281 R HA 0.152 4.493 4.340 0.002 0.000 0.278 281 R C 0.792 176.793 176.300 -0.498 0.000 1.153 281 R CA -0.381 55.481 56.100 -0.397 0.000 1.206 281 R CB 0.147 30.256 30.300 -0.319 0.000 1.161 281 R HN 0.762 nan 8.270 nan 0.000 0.589 282 Y N 1.570 121.240 120.300 -1.050 0.000 2.274 282 Y HA -0.214 4.337 4.550 0.002 0.000 0.290 282 Y C 1.623 177.346 175.900 -0.296 0.000 1.145 282 Y CA 2.237 60.014 58.100 -0.538 0.000 1.203 282 Y CB -0.038 38.144 38.460 -0.464 0.000 0.984 282 Y HN 0.664 nan 8.280 nan 0.000 0.533 283 D N -1.600 118.700 120.400 -0.167 0.000 2.340 283 D HA 0.126 4.767 4.640 0.002 0.000 0.220 283 D C 1.755 177.974 176.300 -0.136 0.000 1.039 283 D CA 0.799 54.728 54.000 -0.118 0.000 0.866 283 D CB -0.293 40.483 40.800 -0.040 0.000 0.913 283 D HN 0.420 nan 8.370 nan 0.000 0.523 284 G N 0.181 108.882 108.800 -0.164 0.000 2.195 284 G HA2 -0.280 3.682 3.960 0.002 0.000 0.246 284 G HA3 -0.280 3.682 3.960 0.002 0.000 0.246 284 G C 0.535 175.385 174.900 -0.083 0.000 0.984 284 G CA 0.450 45.476 45.100 -0.122 0.000 0.633 284 G HN 0.788 nan 8.290 nan 0.000 0.525 285 T N -1.047 113.462 114.554 -0.074 0.000 2.898 285 T HA 0.501 4.852 4.350 0.002 0.000 0.301 285 T C 0.375 175.059 174.700 -0.028 0.000 1.049 285 T CA 0.338 62.415 62.100 -0.038 0.000 1.095 285 T CB 1.904 70.760 68.868 -0.020 0.000 0.976 285 T HN 0.515 nan 8.240 nan 0.000 0.539 286 E N 0.461 120.657 120.200 -0.006 0.000 2.502 286 E HA 0.044 4.395 4.350 0.002 0.000 0.261 286 E C -0.798 175.823 176.600 0.036 0.000 0.974 286 E CA -0.503 55.903 56.400 0.009 0.000 0.936 286 E CB 0.276 29.986 29.700 0.017 0.000 0.926 286 E HN 0.571 nan 8.360 nan 0.000 0.459 287 L N 7.932 129.184 121.223 0.047 0.000 2.272 287 L HA 0.383 4.724 4.340 0.002 0.000 0.284 287 L C -2.457 174.482 176.870 0.115 0.000 1.045 287 L CA -2.049 52.849 54.840 0.097 0.000 0.842 287 L CB 0.922 43.052 42.059 0.118 0.000 1.224 287 L HN 0.418 nan 8.230 nan 0.000 0.430 288 P HA -0.036 nan 4.420 nan 0.000 0.268 288 P C 0.402 177.848 177.300 0.243 0.000 1.208 288 P CA 0.007 63.201 63.100 0.156 0.000 0.777 288 P CB 0.368 32.147 31.700 0.131 0.000 0.875 289 F N 1.996 122.001 119.950 0.093 0.000 2.134 289 F HA -0.196 4.332 4.527 0.002 0.000 0.299 289 F C 2.223 178.127 175.800 0.173 0.000 1.097 289 F CA 1.835 59.923 58.000 0.146 0.000 1.264 289 F CB -0.705 38.354 39.000 0.099 0.000 1.001 289 F HN 0.261 nan 8.300 nan 0.000 0.479 290 Q N 0.780 120.616 119.800 0.059 0.000 2.084 290 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 290 Q C 2.262 178.258 176.000 -0.007 0.000 0.978 290 Q CA 2.169 57.929 55.803 -0.073 0.000 0.844 290 Q CB -0.577 28.150 28.738 -0.017 0.000 0.898 290 Q HN 0.626 nan 8.270 nan 0.000 0.426 291 E N -1.417 118.830 120.200 0.079 0.000 2.110 291 E HA -0.236 4.115 4.350 0.002 0.000 0.193 291 E C 1.713 178.300 176.600 -0.022 0.000 0.988 291 E CA 1.118 57.553 56.400 0.060 0.000 0.804 291 E CB -0.300 29.458 29.700 0.096 0.000 0.745 291 E HN 0.546 nan 8.360 nan 0.000 0.458 292 Y N 1.159 121.428 120.300 -0.051 0.000 2.145 292 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 292 Y C 1.882 177.786 175.900 0.006 0.000 1.145 292 Y CA 1.616 59.698 58.100 -0.030 0.000 1.148 292 Y CB -0.340 38.182 38.460 0.105 0.000 0.981 292 Y HN 0.026 nan 8.280 nan 0.000 0.507 293 L N -0.158 120.979 121.223 -0.144 0.000 2.046 293 L HA -0.238 4.103 4.340 0.002 0.000 0.208 293 L C 2.120 178.978 176.870 -0.021 0.000 1.077 293 L CA 1.640 56.404 54.840 -0.126 0.000 0.747 293 L CB -0.558 41.284 42.059 -0.361 0.000 0.896 293 L HN 0.250 nan 8.230 nan 0.000 0.432 294 D N -0.352 120.018 120.400 -0.049 0.000 2.120 294 D HA -0.096 4.545 4.640 0.002 0.000 0.202 294 D C 2.363 178.630 176.300 -0.055 0.000 0.972 294 D CA 0.947 54.965 54.000 0.030 0.000 0.837 294 D CB -0.028 40.898 40.800 0.211 0.000 0.989 294 D HN 0.245 nan 8.370 nan 0.000 0.469 295 R N 0.157 120.489 120.500 -0.281 0.000 2.075 295 R HA -0.056 4.285 4.340 0.002 0.000 0.232 295 R C 1.067 177.148 176.300 -0.364 0.000 1.126 295 R CA 0.516 56.363 56.100 -0.422 0.000 0.963 295 R CB -0.109 29.832 30.300 -0.598 0.000 0.858 295 R HN 0.069 nan 8.270 nan 0.000 0.435 296 Q N 0.396 119.905 119.800 -0.485 0.000 2.286 296 Q HA 0.018 4.359 4.340 0.002 0.000 0.257 296 Q C 0.317 175.969 176.000 -0.579 0.000 0.941 296 Q CA 0.132 55.477 55.803 -0.764 0.000 0.912 296 Q CB 1.398 29.222 28.738 -1.523 0.000 1.192 296 Q HN 0.147 nan 8.270 nan 0.000 0.410 297 S N 0.799 116.169 115.700 -0.550 0.000 2.604 297 S HA 0.317 4.788 4.470 0.002 0.000 0.235 297 S C 0.093 174.524 174.600 -0.280 0.000 1.043 297 S CA 0.186 58.232 58.200 -0.258 0.000 0.997 297 S CB 0.290 63.346 63.200 -0.239 0.000 0.956 297 S HN 0.614 nan 8.310 nan 0.000 0.535 298 E N 0.652 120.505 120.200 -0.579 0.000 2.186 298 E HA 0.585 4.936 4.350 0.002 0.000 0.255 298 E C -1.422 174.790 176.600 -0.648 0.000 0.881 298 E CA -0.869 55.286 56.400 -0.407 0.000 0.752 298 E CB 0.199 29.765 29.700 -0.224 0.000 1.176 298 E HN 0.554 nan 8.360 nan 0.000 0.421 299 W N 1.663 122.730 121.300 -0.388 0.000 2.606 299 W HA 0.590 5.251 4.660 0.001 0.000 0.332 299 W C 0.204 176.598 176.519 -0.208 0.000 1.052 299 W CA -0.856 56.251 57.345 -0.397 0.000 1.223 299 W CB 1.715 30.675 29.460 -0.833 0.000 1.383 299 W HN 0.446 nan 8.180 nan 0.000 0.524 300 N N 3.144 121.901 118.700 0.096 0.000 2.354 300 N HA 0.537 5.278 4.740 0.002 0.000 0.287 300 N C -1.591 173.917 175.510 -0.003 0.000 1.016 300 N CA -0.673 52.404 53.050 0.045 0.000 0.871 300 N CB 2.086 40.564 38.487 -0.015 0.000 1.299 300 N HN 0.318 nan 8.380 nan 0.000 0.482 301 L N 2.096 123.279 121.223 -0.066 0.000 2.415 301 L HA 0.453 4.794 4.340 0.002 0.000 0.268 301 L C -0.776 175.804 176.870 -0.484 0.000 0.984 301 L CA -0.825 53.792 54.840 -0.372 0.000 0.853 301 L CB 1.990 43.798 42.059 -0.418 0.000 1.215 301 L HN 0.118 nan 8.230 nan 0.000 0.419 302 V N 3.458 123.046 119.914 -0.543 0.000 2.334 302 V HA 0.418 4.539 4.120 0.002 0.000 0.281 302 V C -0.398 175.364 176.094 -0.554 0.000 1.016 302 V CA -0.356 61.730 62.300 -0.356 0.000 0.832 302 V CB 1.220 32.937 31.823 -0.176 0.000 0.999 302 V HN 0.348 nan 8.190 nan 0.000 0.439 303 F N 2.392 122.232 119.950 -0.182 0.000 2.415 303 F HA 0.534 5.062 4.527 0.002 0.000 0.348 303 F C 0.725 176.398 175.800 -0.212 0.000 1.119 303 F CA -0.291 57.544 58.000 -0.275 0.000 1.069 303 F CB 1.812 40.593 39.000 -0.366 0.000 1.124 303 F HN 0.373 nan 8.300 nan 0.000 0.472 304 T N 4.302 118.801 114.554 -0.092 0.000 2.794 304 T HA 0.711 5.062 4.350 0.002 0.000 0.280 304 T C -0.877 173.787 174.700 -0.060 0.000 0.987 304 T CA -0.498 61.587 62.100 -0.025 0.000 0.993 304 T CB 0.623 69.507 68.868 0.026 0.000 0.939 304 T HN 0.564 nan 8.240 nan 0.000 0.449 305 V N 2.331 122.220 119.914 -0.042 0.000 3.130 305 V HA 0.896 5.017 4.120 0.002 0.000 0.310 305 V C -1.123 175.012 176.094 0.068 0.000 1.158 305 V CA -0.909 61.302 62.300 -0.148 0.000 1.029 305 V CB 2.021 33.525 31.823 -0.533 0.000 1.057 305 V HN 0.590 nan 8.190 nan 0.000 0.436 306 V N 1.885 121.847 119.914 0.080 0.000 2.376 306 V HA 0.453 4.574 4.120 0.002 0.000 0.287 306 V C 0.119 176.338 176.094 0.209 0.000 1.015 306 V CA -0.352 62.033 62.300 0.142 0.000 0.834 306 V CB 0.948 32.828 31.823 0.096 0.000 1.001 306 V HN 1.021 nan 8.190 nan 0.000 0.428 307 E N 3.119 123.453 120.200 0.225 0.000 2.390 307 E HA 0.263 4.614 4.350 0.002 0.000 0.261 307 E C -0.255 176.424 176.600 0.131 0.000 1.076 307 E CA -0.239 56.297 56.400 0.227 0.000 0.905 307 E CB 1.348 31.173 29.700 0.208 0.000 0.984 307 E HN 0.492 nan 8.360 nan 0.000 0.427 308 K N 1.838 122.286 120.400 0.080 0.000 2.164 308 K HA 0.155 4.476 4.320 0.002 0.000 0.258 308 K C 0.588 177.205 176.600 0.028 0.000 0.951 308 K CA -0.628 55.687 56.287 0.047 0.000 0.844 308 K CB 0.844 33.363 32.500 0.031 0.000 1.099 308 K HN 0.321 nan 8.250 nan 0.000 0.435 309 N N 2.218 120.934 118.700 0.027 0.000 2.094 309 N HA -0.171 4.570 4.740 0.002 0.000 0.191 309 N C 1.538 177.050 175.510 0.004 0.000 1.023 309 N CA 1.708 54.768 53.050 0.017 0.000 0.857 309 N CB -0.429 38.068 38.487 0.016 0.000 1.013 309 N HN 0.855 nan 8.380 nan 0.000 0.426 310 G N -0.957 107.844 108.800 0.001 0.000 2.442 310 G HA2 0.014 3.975 3.960 0.002 0.000 0.219 310 G HA3 0.014 3.975 3.960 0.002 0.000 0.219 310 G C 1.071 175.955 174.900 -0.026 0.000 1.141 310 G CA 1.618 46.712 45.100 -0.009 0.000 0.763 310 G HN 0.598 nan 8.290 nan 0.000 0.554 311 G N -1.834 106.944 108.800 -0.037 0.000 3.302 311 G HA2 0.119 4.080 3.960 0.002 0.000 0.216 311 G HA3 0.119 4.080 3.960 0.002 0.000 0.216 311 G C 0.917 175.742 174.900 -0.125 0.000 1.008 311 G CA 0.447 45.509 45.100 -0.064 0.000 0.852 311 G HN 0.863 nan 8.290 nan 0.000 0.485 312 G N 0.070 108.766 108.800 -0.174 0.000 2.935 312 G HA2 0.516 4.477 3.960 0.002 0.000 0.157 312 G HA3 0.516 4.477 3.960 0.002 0.000 0.157 312 G C -0.346 174.183 174.900 -0.619 0.000 1.712 312 G CA -0.144 44.703 45.100 -0.422 0.000 1.071 312 G HN 0.391 nan 8.290 nan 0.000 0.539 313 F N -0.937 119.053 119.950 0.067 0.000 2.547 313 F HA 0.462 4.990 4.527 0.002 0.000 0.316 313 F C 0.851 176.654 175.800 0.004 0.000 1.121 313 F CA -0.748 57.247 58.000 -0.008 0.000 0.911 313 F CB 2.063 40.983 39.000 -0.133 0.000 1.179 313 F HN 0.085 nan 8.300 nan 0.000 0.443 314 L N 0.484 121.807 121.223 0.168 0.000 2.179 314 L HA 0.031 4.372 4.340 0.002 0.000 0.208 314 L C 0.270 177.161 176.870 0.035 0.000 1.096 314 L CA 1.091 55.983 54.840 0.087 0.000 0.779 314 L CB -0.058 42.035 42.059 0.057 0.000 0.922 314 L HN 0.639 nan 8.230 nan 0.000 0.443 315 Q N -0.322 119.480 119.800 0.003 0.000 2.320 315 Q HA 0.605 4.946 4.340 0.002 0.000 0.272 315 Q C -1.616 174.301 176.000 -0.138 0.000 1.023 315 Q CA -0.198 55.520 55.803 -0.142 0.000 0.855 315 Q CB 2.751 31.307 28.738 -0.303 0.000 1.367 315 Q HN 0.094 nan 8.270 nan 0.000 0.406 316 I N 1.967 122.443 120.570 -0.157 0.000 2.692 316 I HA 0.942 5.113 4.170 0.002 0.000 0.293 316 I C -1.110 175.019 176.117 0.021 0.000 1.200 316 I CA -0.442 60.706 61.300 -0.253 0.000 1.036 316 I CB 2.075 39.614 38.000 -0.768 0.000 1.258 316 I HN 0.696 nan 8.210 nan 0.000 0.421 317 G N 6.687 115.458 108.800 -0.049 0.000 2.692 317 G HA2 0.584 4.545 3.960 0.002 0.000 0.291 317 G HA3 0.584 4.545 3.960 0.002 0.000 0.291 317 G C -1.583 173.122 174.900 -0.326 0.000 1.423 317 G CA -0.758 44.219 45.100 -0.206 0.000 0.843 317 G HN 0.798 nan 8.290 nan 0.000 0.486 318 I N -0.877 119.498 120.570 -0.324 0.000 2.377 318 I HA 0.700 4.871 4.170 0.002 0.000 0.293 318 I C -0.544 175.412 176.117 -0.268 0.000 0.987 318 I CA -1.146 59.917 61.300 -0.394 0.000 1.185 318 I CB 1.963 39.690 38.000 -0.454 0.000 1.341 318 I HN 0.123 nan 8.210 nan 0.000 0.455 319 V N 6.961 126.706 119.914 -0.282 0.000 2.405 319 V HA 0.164 4.285 4.120 0.002 0.000 0.264 319 V C 0.307 176.308 176.094 -0.156 0.000 1.048 319 V CA -0.310 61.870 62.300 -0.200 0.000 0.966 319 V CB 0.945 32.663 31.823 -0.176 0.000 1.015 319 V HN 0.597 nan 8.190 nan 0.000 0.477 320 V N 5.992 125.851 119.914 -0.090 0.000 2.284 320 V HA 0.727 4.848 4.120 0.002 0.000 0.274 320 V C 0.987 176.868 176.094 -0.355 0.000 1.023 320 V CA 0.687 62.914 62.300 -0.122 0.000 0.808 320 V CB 0.170 32.012 31.823 0.031 0.000 1.035 320 V HN 1.170 nan 8.190 nan 0.000 0.445 321 G N 4.872 113.481 108.800 -0.319 0.000 2.720 321 G HA2 -0.368 3.593 3.960 0.002 0.000 0.293 321 G HA3 -0.368 3.593 3.960 0.002 0.000 0.293 321 G C 1.018 175.709 174.900 -0.349 0.000 1.256 321 G CA 0.940 45.809 45.100 -0.387 0.000 0.974 321 G HN 0.758 nan 8.290 nan 0.000 0.551 322 T N 0.734 115.005 114.554 -0.471 0.000 2.990 322 T HA 0.423 4.774 4.350 0.002 0.000 0.250 322 T C 0.739 175.366 174.700 -0.122 0.000 1.041 322 T CA 1.134 63.083 62.100 -0.252 0.000 1.010 322 T CB -0.083 68.673 68.868 -0.187 0.000 1.003 322 T HN 0.797 nan 8.240 nan 0.000 0.499 323 W N 0.741 121.969 121.300 -0.120 0.000 2.630 323 W HA 0.790 5.451 4.660 0.002 0.000 0.365 323 W C -1.032 175.276 176.519 -0.351 0.000 1.270 323 W CA -1.590 55.627 57.345 -0.214 0.000 1.291 323 W CB 0.160 29.477 29.460 -0.238 0.000 1.440 323 W HN -0.161 nan 8.180 nan 0.000 0.652 324 I N 1.645 122.077 120.570 -0.230 0.000 2.498 324 I HA 0.168 4.339 4.170 0.002 0.000 0.290 324 I C -0.507 175.093 176.117 -0.861 0.000 1.032 324 I CA -1.185 59.738 61.300 -0.628 0.000 1.073 324 I CB 1.511 38.885 38.000 -1.043 0.000 1.251 324 I HN 0.398 nan 8.210 nan 0.000 0.426 325 H N 5.075 123.898 119.070 -0.412 0.000 2.724 325 H HA 0.161 4.718 4.556 0.002 0.000 0.278 325 H C -1.135 174.039 175.328 -0.256 0.000 1.159 325 H CA -0.584 55.320 56.048 -0.240 0.000 1.254 325 H CB 0.394 30.101 29.762 -0.092 0.000 1.412 325 H HN 0.502 nan 8.280 nan 0.000 0.488 326 W N 3.815 125.141 121.300 0.044 0.000 2.251 326 W HA 0.170 4.831 4.660 0.002 0.000 0.327 326 W C 0.166 176.739 176.519 0.091 0.000 1.361 326 W CA -0.490 56.870 57.345 0.026 0.000 1.234 326 W CB 0.557 30.076 29.460 0.098 0.000 1.212 326 W HN 0.347 nan 8.180 nan 0.000 0.557 327 L N 5.051 126.402 121.223 0.214 0.000 2.280 327 L HA 0.268 4.609 4.340 0.002 0.000 0.287 327 L C 0.505 177.419 176.870 0.072 0.000 1.023 327 L CA -0.513 54.407 54.840 0.134 0.000 0.819 327 L CB 0.736 42.731 42.059 -0.108 0.000 1.212 327 L HN 0.638 nan 8.230 nan 0.000 0.420 328 H N 2.297 121.600 119.070 0.388 0.000 3.230 328 H HA 0.205 4.762 4.556 0.002 0.000 0.259 328 H C 0.902 176.418 175.328 0.313 0.000 1.195 328 H CA 0.389 56.630 56.048 0.322 0.000 1.112 328 H CB 1.569 31.450 29.762 0.198 0.000 1.638 328 H HN 0.855 nan 8.280 nan 0.000 0.624 331 E N 0.000 120.251 120.200 0.085 0.000 2.725 331 E HA 0.000 4.351 4.350 0.002 0.000 0.291 331 E CA 0.000 56.436 56.400 0.060 0.000 0.976 331 E CB 0.000 29.741 29.700 0.069 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440