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 3dmm_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSLRYFVTA VSRPGFGEPR YMEVGYVDNT EFVRFDSDAE NPRYEPRARW DATA SEQUENCE IEQEGPEYWE RETRRAKGNE QSFRVDLRTA LRYYNQSAGG SHTLQWMAGc DATA SEQUENCE DVESDGRLLR GYWQFAYDGC DYIALNEDLK TWTAADMAAQ ITRRKWEQAG DATA SEQUENCE AAERDRAYLE GEcVEWLRRY LKNGNATLLR TDPPKAHVTH HRRPEGDVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQEMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQKYTcHV EHEGLPEPLT LRWG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.440 174.600 -0.266 0.000 1.055 2 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 2 S CB 0.000 63.160 63.200 -0.068 0.000 0.593 3 H N 1.481 120.563 119.070 0.020 0.000 2.693 3 H HA 0.849 5.407 4.556 0.003 0.000 0.348 3 H C 0.036 175.406 175.328 0.071 0.000 1.222 3 H CA -0.306 55.764 56.048 0.037 0.000 1.270 3 H CB 1.867 31.645 29.762 0.027 0.000 1.798 3 H HN 0.787 nan 8.280 nan 0.000 0.592 4 S N 0.740 116.589 115.700 0.248 0.000 2.537 4 S HA 0.383 4.854 4.470 0.001 0.000 0.271 4 S C -1.801 172.952 174.600 0.255 0.000 1.148 4 S CA -0.933 57.403 58.200 0.227 0.000 0.868 4 S CB 1.843 65.177 63.200 0.224 0.000 1.115 4 S HN 0.362 nan 8.310 nan 0.000 0.461 5 L N 1.906 123.302 121.223 0.288 0.000 2.325 5 L HA 0.791 5.132 4.340 0.001 0.000 0.281 5 L C -0.626 176.474 176.870 0.385 0.000 1.004 5 L CA -0.181 54.876 54.840 0.361 0.000 0.823 5 L CB 1.278 43.602 42.059 0.441 0.000 1.236 5 L HN 0.931 nan 8.230 nan 0.000 0.415 6 R N 4.043 124.758 120.500 0.359 0.000 2.698 6 R HA 0.556 4.897 4.340 0.001 0.000 0.275 6 R C -1.849 174.575 176.300 0.206 0.000 1.001 6 R CA -0.739 55.579 56.100 0.363 0.000 0.896 6 R CB 2.262 32.843 30.300 0.470 0.000 1.218 6 R HN 0.491 nan 8.270 nan 0.000 0.462 7 Y N 1.466 121.886 120.300 0.200 0.000 2.338 7 Y HA 0.435 4.985 4.550 0.001 0.000 0.333 7 Y C -0.843 175.032 175.900 -0.041 0.000 0.968 7 Y CA -0.705 57.473 58.100 0.131 0.000 1.123 7 Y CB 1.344 39.740 38.460 -0.106 0.000 1.165 7 Y HN 0.384 nan 8.280 nan 0.000 0.452 8 F N 3.232 123.203 119.950 0.035 0.000 2.375 8 F HA 0.578 5.104 4.527 -0.002 0.000 0.361 8 F C -0.310 175.452 175.800 -0.063 0.000 1.117 8 F CA -1.315 56.671 58.000 -0.023 0.000 1.037 8 F CB 0.927 39.968 39.000 0.069 0.000 1.192 8 F HN 0.069 nan 8.300 nan 0.000 0.452 9 V N 2.272 122.194 119.914 0.014 0.000 2.547 9 V HA 0.716 4.836 4.120 0.001 0.000 0.299 9 V C -0.097 175.940 176.094 -0.095 0.000 1.040 9 V CA -0.572 61.676 62.300 -0.087 0.000 0.913 9 V CB 2.051 33.869 31.823 -0.008 0.000 0.992 9 V HN 0.740 nan 8.190 nan 0.000 0.449 10 T N 2.815 117.214 114.554 -0.258 0.000 2.916 10 T HA 0.729 5.080 4.350 0.001 0.000 0.298 10 T C -0.540 174.044 174.700 -0.194 0.000 1.031 10 T CA -0.366 61.648 62.100 -0.142 0.000 0.993 10 T CB 1.754 70.595 68.868 -0.045 0.000 1.045 10 T HN 1.006 nan 8.240 nan 0.000 0.454 11 A N 2.422 125.224 122.820 -0.031 0.000 2.319 11 A HA 0.772 5.093 4.320 0.001 0.000 0.310 11 A C -0.803 176.869 177.584 0.146 0.000 1.152 11 A CA -0.645 51.455 52.037 0.106 0.000 0.783 11 A CB 0.886 20.027 19.000 0.234 0.000 1.184 11 A HN 0.682 nan 8.150 nan 0.000 0.474 12 V N 3.242 123.232 119.914 0.125 0.000 2.357 12 V HA 0.352 4.473 4.120 0.001 0.000 0.281 12 V C 0.611 176.777 176.094 0.121 0.000 1.015 12 V CA -0.362 62.005 62.300 0.110 0.000 0.827 12 V CB 0.897 32.756 31.823 0.060 0.000 1.018 12 V HN 1.082 nan 8.190 nan 0.000 0.432 13 S N 4.757 120.546 115.700 0.148 0.000 2.580 13 S HA 0.505 4.976 4.470 0.001 0.000 0.266 13 S C 0.291 174.962 174.600 0.118 0.000 1.354 13 S CA -0.472 57.814 58.200 0.142 0.000 1.008 13 S CB 0.531 63.835 63.200 0.172 0.000 0.898 13 S HN 0.948 nan 8.310 nan 0.000 0.555 14 R N -0.872 119.706 120.500 0.130 0.000 2.797 14 R HA 0.311 4.652 4.340 0.001 0.000 0.230 14 R C -3.448 172.955 176.300 0.172 0.000 1.591 14 R CA -1.450 54.757 56.100 0.178 0.000 1.501 14 R CB -0.393 30.038 30.300 0.219 0.000 1.524 14 R HN 0.345 nan 8.270 nan 0.000 0.711 15 P HA -0.024 nan 4.420 nan 0.000 0.256 15 P C 0.934 178.160 177.300 -0.125 0.000 1.173 15 P CA 2.102 65.207 63.100 0.009 0.000 0.768 15 P CB 0.744 32.456 31.700 0.020 0.000 0.758 16 G N 2.380 111.036 108.800 -0.240 0.000 2.307 16 G HA2 -0.260 3.701 3.960 0.001 0.000 0.210 16 G HA3 -0.260 3.701 3.960 0.001 0.000 0.210 16 G C 0.383 174.810 174.900 -0.789 0.000 1.005 16 G CA -0.423 44.326 45.100 -0.584 0.000 0.634 16 G HN 0.443 nan 8.290 nan 0.000 0.496 17 F N 2.101 122.056 119.950 0.008 0.000 2.791 17 F HA 0.548 5.076 4.527 0.001 0.000 0.308 17 F C 1.371 177.178 175.800 0.012 0.000 1.138 17 F CA 0.488 58.492 58.000 0.007 0.000 1.294 17 F CB 1.053 40.055 39.000 0.003 0.000 0.975 17 F HN 0.903 nan 8.300 nan 0.000 0.512 18 G N 0.129 108.980 108.800 0.085 0.000 2.566 18 G HA2 -0.138 3.823 3.960 0.001 0.000 0.599 18 G HA3 -0.138 3.823 3.960 0.001 0.000 0.599 18 G C -0.772 174.175 174.900 0.078 0.000 1.292 18 G CA -1.270 43.874 45.100 0.073 0.000 0.922 18 G HN -0.016 nan 8.290 nan 0.000 0.514 19 E N 0.816 121.058 120.200 0.069 0.000 2.415 19 E HA 0.272 4.623 4.350 0.001 0.000 0.262 19 E C -1.954 174.704 176.600 0.097 0.000 1.038 19 E CA -0.908 55.536 56.400 0.074 0.000 0.921 19 E CB 0.148 29.886 29.700 0.065 0.000 0.950 19 E HN 0.254 nan 8.360 nan 0.000 0.438 20 P HA -0.095 nan 4.420 nan 0.000 0.263 20 P C -0.325 177.058 177.300 0.140 0.000 1.175 20 P CA 0.545 63.723 63.100 0.130 0.000 0.761 20 P CB 0.223 32.014 31.700 0.151 0.000 0.794 21 R N 3.170 123.744 120.500 0.124 0.000 2.298 21 R HA 0.341 4.682 4.340 0.001 0.000 0.310 21 R C -1.031 175.364 176.300 0.158 0.000 1.068 21 R CA -0.418 55.754 56.100 0.120 0.000 0.957 21 R CB 0.199 30.537 30.300 0.063 0.000 1.003 21 R HN 0.343 nan 8.270 nan 0.000 0.454 22 Y N 4.248 124.576 120.300 0.047 0.000 2.342 22 Y HA 0.496 5.047 4.550 0.002 0.000 0.334 22 Y C -0.806 175.133 175.900 0.064 0.000 1.067 22 Y CA -1.388 56.726 58.100 0.024 0.000 1.128 22 Y CB 1.901 40.394 38.460 0.054 0.000 1.200 22 Y HN 0.826 nan 8.280 nan 0.000 0.464 23 M N 5.058 124.267 119.600 -0.650 0.000 2.284 23 M HA 0.398 4.878 4.480 0.001 0.000 0.281 23 M C -2.157 173.831 176.300 -0.520 0.000 1.083 23 M CA -0.074 54.984 55.300 -0.403 0.000 0.965 23 M CB 1.788 34.266 32.600 -0.203 0.000 1.717 23 M HN 0.680 nan 8.290 nan 0.000 0.479 24 E N 3.309 123.304 120.200 -0.342 0.000 2.238 24 E HA 0.762 5.113 4.350 0.001 0.000 0.267 24 E C -1.447 175.085 176.600 -0.114 0.000 0.887 24 E CA -1.079 55.194 56.400 -0.212 0.000 0.769 24 E CB 2.857 32.470 29.700 -0.145 0.000 1.187 24 E HN 0.509 nan 8.360 nan 0.000 0.416 25 V N 1.291 121.196 119.914 -0.015 0.000 2.623 25 V HA 0.475 4.595 4.120 0.001 0.000 0.304 25 V C 0.085 176.045 176.094 -0.223 0.000 1.054 25 V CA -0.928 61.279 62.300 -0.156 0.000 0.882 25 V CB 1.993 33.684 31.823 -0.220 0.000 1.002 25 V HN 0.794 nan 8.190 nan 0.000 0.424 26 G N 3.048 111.536 108.800 -0.520 0.000 2.332 26 G HA2 0.622 4.583 3.960 0.001 0.000 0.310 26 G HA3 0.622 4.583 3.960 0.001 0.000 0.310 26 G C -1.463 173.104 174.900 -0.554 0.000 1.123 26 G CA -0.199 44.370 45.100 -0.884 0.000 0.873 26 G HN 0.512 nan 8.290 nan 0.000 0.460 27 Y N 0.855 121.195 120.300 0.067 0.000 2.425 27 Y HA 0.502 5.055 4.550 0.005 0.000 0.344 27 Y C -0.137 175.976 175.900 0.355 0.000 0.969 27 Y CA -0.834 57.443 58.100 0.295 0.000 1.052 27 Y CB 2.969 41.490 38.460 0.102 0.000 1.215 27 Y HN 0.335 nan 8.280 nan 0.000 0.451 28 V N 3.301 123.461 119.914 0.410 0.000 2.407 28 V HA 0.225 4.346 4.120 0.001 0.000 0.291 28 V C -0.913 175.323 176.094 0.236 0.000 1.018 28 V CA -1.042 61.365 62.300 0.180 0.000 0.842 28 V CB 1.196 32.942 31.823 -0.128 0.000 0.996 28 V HN 0.890 nan 8.190 nan 0.000 0.426 29 D N 4.507 125.041 120.400 0.224 0.000 2.697 29 D HA -0.202 4.439 4.640 0.001 0.000 0.235 29 D C 0.699 177.107 176.300 0.180 0.000 1.167 29 D CA 1.214 55.323 54.000 0.182 0.000 0.656 29 D CB -0.992 39.919 40.800 0.186 0.000 1.025 29 D HN 0.924 nan 8.370 nan 0.000 0.419 30 N N -2.089 116.719 118.700 0.180 0.000 2.741 30 N HA -0.204 4.537 4.740 0.001 0.000 0.251 30 N C -0.836 174.859 175.510 0.309 0.000 1.112 30 N CA 1.790 54.914 53.050 0.124 0.000 0.750 30 N CB -0.909 37.608 38.487 0.049 0.000 1.119 30 N HN 0.375 nan 8.380 nan 0.000 0.561 31 T N 0.121 114.930 114.554 0.426 0.000 2.791 31 T HA 0.238 4.589 4.350 0.001 0.000 0.288 31 T C -0.070 174.916 174.700 0.477 0.000 0.999 31 T CA -0.658 61.713 62.100 0.452 0.000 0.952 31 T CB 1.893 71.014 68.868 0.421 0.000 0.938 31 T HN 0.146 nan 8.240 nan 0.000 0.444 32 E N 2.478 122.869 120.200 0.318 0.000 2.376 32 E HA 0.195 4.546 4.350 0.001 0.000 0.266 32 E C -0.109 176.551 176.600 0.101 0.000 1.009 32 E CA -0.145 56.198 56.400 -0.094 0.000 0.902 32 E CB 0.324 29.846 29.700 -0.296 0.000 0.972 32 E HN 0.685 nan 8.360 nan 0.000 0.439 33 F N 3.113 122.918 119.950 -0.242 0.000 2.856 33 F HA 0.236 4.763 4.527 0.000 0.000 0.338 33 F C -0.498 175.176 175.800 -0.209 0.000 1.005 33 F CA -0.353 57.471 58.000 -0.292 0.000 1.155 33 F CB 0.088 38.830 39.000 -0.430 0.000 1.010 33 F HN 0.141 nan 8.300 nan 0.000 0.587 34 V N -0.344 119.134 119.914 -0.726 0.000 3.114 34 V HA 0.796 4.916 4.120 0.001 0.000 0.308 34 V C -0.913 175.060 176.094 -0.202 0.000 1.168 34 V CA -1.148 60.957 62.300 -0.325 0.000 1.015 34 V CB 2.024 33.699 31.823 -0.247 0.000 1.050 34 V HN 0.512 nan 8.190 nan 0.000 0.433 35 R N 1.978 122.463 120.500 -0.025 0.000 2.604 35 R HA 0.607 4.948 4.340 0.001 0.000 0.261 35 R C -2.695 173.438 176.300 -0.277 0.000 1.080 35 R CA -0.534 55.461 56.100 -0.176 0.000 0.917 35 R CB 2.308 32.486 30.300 -0.202 0.000 1.252 35 R HN 0.908 nan 8.270 nan 0.000 0.456 36 F N 3.612 123.202 119.950 -0.600 0.000 2.507 36 F HA 0.434 4.962 4.527 0.001 0.000 0.328 36 F C -1.333 174.264 175.800 -0.337 0.000 1.136 36 F CA -0.727 56.928 58.000 -0.576 0.000 0.930 36 F CB 1.658 40.098 39.000 -0.933 0.000 1.166 36 F HN 0.471 nan 8.300 nan 0.000 0.436 37 D N 3.091 123.175 120.400 -0.527 0.000 2.481 37 D HA 0.185 4.826 4.640 0.001 0.000 0.246 37 D C 0.567 176.639 176.300 -0.381 0.000 1.109 37 D CA -0.149 53.673 54.000 -0.297 0.000 0.845 37 D CB 2.031 42.689 40.800 -0.237 0.000 1.160 37 D HN 0.520 nan 8.370 nan 0.000 0.534 38 S N 2.362 118.021 115.700 -0.067 0.000 2.474 38 S HA -0.126 4.345 4.470 0.001 0.000 0.235 38 S C 0.988 175.565 174.600 -0.037 0.000 0.997 38 S CA 0.581 58.797 58.200 0.027 0.000 0.949 38 S CB 0.052 63.422 63.200 0.284 0.000 0.766 38 S HN 0.370 nan 8.310 nan 0.000 0.517 39 D N 1.959 122.322 120.400 -0.061 0.000 2.349 39 D HA 0.440 5.081 4.640 0.001 0.000 0.224 39 D C 0.805 177.054 176.300 -0.085 0.000 1.029 39 D CA 0.420 54.389 54.000 -0.052 0.000 0.879 39 D CB 0.119 40.894 40.800 -0.042 0.000 0.906 39 D HN 0.626 nan 8.370 nan 0.000 0.528 40 A N 0.379 123.115 122.820 -0.140 0.000 2.386 40 A HA 0.061 4.382 4.320 0.001 0.000 0.246 40 A C 1.562 179.081 177.584 -0.107 0.000 1.089 40 A CA -0.224 51.726 52.037 -0.146 0.000 0.790 40 A CB 0.499 19.368 19.000 -0.218 0.000 1.042 40 A HN -0.015 nan 8.150 nan 0.000 0.497 41 E N 0.269 120.414 120.200 -0.092 0.000 2.110 41 E HA -0.125 4.226 4.350 0.001 0.000 0.193 41 E C 0.085 176.645 176.600 -0.066 0.000 0.988 41 E CA 1.047 57.407 56.400 -0.066 0.000 0.804 41 E CB 0.095 29.759 29.700 -0.060 0.000 0.745 41 E HN 0.639 nan 8.360 nan 0.000 0.458 42 N N 0.454 119.100 118.700 -0.090 0.000 2.762 42 N HA 0.178 4.919 4.740 0.001 0.000 0.252 42 N C -2.820 172.610 175.510 -0.133 0.000 1.269 42 N CA -1.565 51.436 53.050 -0.082 0.000 0.799 42 N CB 1.319 39.768 38.487 -0.065 0.000 1.173 42 N HN -0.203 nan 8.380 nan 0.000 0.516 43 P HA -0.005 nan 4.420 nan 0.000 0.260 43 P C -0.924 176.218 177.300 -0.264 0.000 1.185 43 P CA 0.590 63.488 63.100 -0.336 0.000 0.763 43 P CB 0.349 31.919 31.700 -0.217 0.000 0.776 44 R N 1.395 121.623 120.500 -0.452 0.000 2.824 44 R HA 0.363 4.704 4.340 0.001 0.000 0.267 44 R C -1.460 174.841 176.300 0.001 0.000 1.035 44 R CA -0.982 55.104 56.100 -0.022 0.000 0.887 44 R CB 0.025 30.359 30.300 0.058 0.000 1.262 44 R HN 0.083 nan 8.270 nan 0.000 0.487 45 Y N 1.350 121.864 120.300 0.358 0.000 2.597 45 Y HA 0.160 4.711 4.550 0.001 0.000 0.336 45 Y C 0.143 176.119 175.900 0.128 0.000 1.216 45 Y CA 1.204 59.526 58.100 0.370 0.000 1.463 45 Y CB 0.897 39.660 38.460 0.505 0.000 1.303 45 Y HN 0.489 nan 8.280 nan 0.000 0.576 46 E N 5.107 125.389 120.200 0.137 0.000 2.314 46 E HA 0.315 4.666 4.350 0.001 0.000 0.272 46 E C -2.733 173.715 176.600 -0.253 0.000 0.884 46 E CA -2.480 53.751 56.400 -0.281 0.000 0.753 46 E CB 1.898 31.440 29.700 -0.263 0.000 1.213 46 E HN 0.314 nan 8.360 nan 0.000 0.432 47 P HA 0.026 nan 4.420 nan 0.000 0.267 47 P C 0.014 177.228 177.300 -0.144 0.000 1.200 47 P CA 0.018 63.007 63.100 -0.185 0.000 0.772 47 P CB 0.667 32.214 31.700 -0.254 0.000 0.855 48 R N 1.008 121.438 120.500 -0.117 0.000 2.556 48 R HA 0.421 4.761 4.340 0.001 0.000 0.276 48 R C -0.008 176.212 176.300 -0.135 0.000 0.931 48 R CA -0.037 55.983 56.100 -0.133 0.000 1.061 48 R CB 0.841 31.052 30.300 -0.149 0.000 1.432 48 R HN 0.459 nan 8.270 nan 0.000 0.547 49 A N 1.012 123.699 122.820 -0.222 0.000 2.371 49 A HA 0.460 4.781 4.320 0.001 0.000 0.311 49 A C 0.655 178.049 177.584 -0.316 0.000 1.068 49 A CA -0.613 51.243 52.037 -0.300 0.000 0.744 49 A CB 2.039 20.668 19.000 -0.618 0.000 1.239 49 A HN 0.114 nan 8.150 nan 0.000 0.435 50 R N 1.652 122.079 120.500 -0.120 0.000 2.159 50 R HA -0.121 4.219 4.340 0.001 0.000 0.237 50 R C 1.401 177.722 176.300 0.035 0.000 1.131 50 R CA 2.513 58.598 56.100 -0.025 0.000 0.982 50 R CB -0.124 30.203 30.300 0.045 0.000 0.868 50 R HN 0.940 nan 8.270 nan 0.000 0.453 51 W N -0.901 120.439 121.300 0.067 0.000 2.584 51 W HA -0.006 4.654 4.660 0.000 0.000 0.264 51 W C 1.143 177.721 176.519 0.098 0.000 1.264 51 W CA -0.143 57.242 57.345 0.065 0.000 1.306 51 W CB -0.472 29.011 29.460 0.040 0.000 1.110 51 W HN 0.067 nan 8.180 nan 0.000 0.606 52 I N 2.185 122.535 120.570 -0.366 0.000 3.251 52 I HA -0.078 4.093 4.170 0.001 0.000 0.277 52 I C 2.000 178.181 176.117 0.107 0.000 1.268 52 I CA 0.936 62.123 61.300 -0.188 0.000 1.449 52 I CB -0.431 37.337 38.000 -0.386 0.000 1.083 52 I HN -0.084 nan 8.210 nan 0.000 0.464 53 E N 0.448 120.707 120.200 0.098 0.000 2.463 53 E HA -0.245 4.106 4.350 0.001 0.000 0.201 53 E C 1.077 177.793 176.600 0.194 0.000 1.045 53 E CA 0.639 57.142 56.400 0.171 0.000 0.872 53 E CB -0.261 29.481 29.700 0.070 0.000 0.797 53 E HN 0.717 nan 8.360 nan 0.000 0.538 54 Q N 1.026 120.925 119.800 0.165 0.000 2.247 54 Q HA 0.129 4.470 4.340 0.001 0.000 0.234 54 Q C -0.281 175.785 176.000 0.110 0.000 0.899 54 Q CA 0.120 56.008 55.803 0.142 0.000 0.951 54 Q CB 0.283 29.107 28.738 0.143 0.000 1.057 54 Q HN -0.043 nan 8.270 nan 0.000 0.444 55 E N 0.784 121.054 120.200 0.117 0.000 2.227 55 E HA 0.492 4.843 4.350 0.001 0.000 0.268 55 E C -0.392 176.307 176.600 0.165 0.000 0.907 55 E CA -0.682 55.699 56.400 -0.033 0.000 0.786 55 E CB 1.877 31.221 29.700 -0.592 0.000 1.191 55 E HN 0.382 nan 8.360 nan 0.000 0.411 56 G N 1.523 110.403 108.800 0.132 0.000 2.451 56 G HA2 0.310 4.271 3.960 0.001 0.000 0.303 56 G HA3 0.310 4.271 3.960 0.001 0.000 0.303 56 G C -1.755 173.324 174.900 0.299 0.000 1.166 56 G CA -1.366 43.865 45.100 0.218 0.000 0.884 56 G HN 0.235 nan 8.290 nan 0.000 0.514 57 P HA -0.265 nan 4.420 nan 0.000 0.219 57 P C 1.728 179.189 177.300 0.268 0.000 1.153 57 P CA 1.515 64.820 63.100 0.341 0.000 0.865 57 P CB 0.311 32.139 31.700 0.214 0.000 0.788 58 E N -1.075 119.238 120.200 0.189 0.000 2.058 58 E HA -0.244 4.107 4.350 0.001 0.000 0.194 58 E C 1.983 178.643 176.600 0.101 0.000 0.997 58 E CA 1.474 57.954 56.400 0.134 0.000 0.801 58 E CB -0.961 28.810 29.700 0.119 0.000 0.746 58 E HN 0.271 nan 8.360 nan 0.000 0.450 59 Y N -0.002 120.255 120.300 -0.071 0.000 2.049 59 Y HA -0.272 4.278 4.550 0.001 0.000 0.277 59 Y C 2.275 178.008 175.900 -0.279 0.000 1.143 59 Y CA 2.756 60.699 58.100 -0.261 0.000 1.115 59 Y CB -0.988 37.200 38.460 -0.454 0.000 0.975 59 Y HN 0.063 nan 8.280 nan 0.000 0.487 60 W N 0.595 122.036 121.300 0.235 0.000 2.318 60 W HA -0.213 4.448 4.660 0.000 0.000 0.313 60 W C 2.479 179.025 176.519 0.045 0.000 1.221 60 W CA 1.483 58.906 57.345 0.131 0.000 1.266 60 W CB -0.689 28.892 29.460 0.201 0.000 1.150 60 W HN 0.114 nan 8.180 nan 0.000 0.496 61 E N 0.351 120.705 120.200 0.256 0.000 2.033 61 E HA -0.273 4.077 4.350 0.001 0.000 0.199 61 E C 2.175 178.816 176.600 0.067 0.000 1.011 61 E CA 2.040 58.536 56.400 0.161 0.000 0.815 61 E CB -0.346 29.430 29.700 0.126 0.000 0.755 61 E HN 0.132 nan 8.360 nan 0.000 0.451 62 R N 0.365 120.847 120.500 -0.030 0.000 2.091 62 R HA -0.198 4.142 4.340 0.001 0.000 0.238 62 R C 1.905 178.100 176.300 -0.175 0.000 1.136 62 R CA 1.671 57.706 56.100 -0.110 0.000 0.959 62 R CB -0.079 30.118 30.300 -0.173 0.000 0.856 62 R HN 0.113 nan 8.270 nan 0.000 0.437 63 E N -0.093 119.919 120.200 -0.314 0.000 2.077 63 E HA -0.121 4.230 4.350 0.001 0.000 0.193 63 E C 1.995 178.630 176.600 0.058 0.000 0.989 63 E CA 1.798 57.951 56.400 -0.412 0.000 0.800 63 E CB -0.389 28.736 29.700 -0.957 0.000 0.746 63 E HN 0.424 nan 8.360 nan 0.000 0.452 64 T N 1.298 116.009 114.554 0.262 0.000 2.746 64 T HA -0.115 4.236 4.350 0.001 0.000 0.267 64 T C 1.921 176.723 174.700 0.169 0.000 1.039 64 T CA 1.041 63.386 62.100 0.409 0.000 1.142 64 T CB -0.093 69.015 68.868 0.400 0.000 0.866 64 T HN 0.146 nan 8.240 nan 0.000 0.444 65 R N 0.583 121.135 120.500 0.087 0.000 2.096 65 R HA 0.000 4.341 4.340 0.001 0.000 0.235 65 R C 2.714 179.004 176.300 -0.016 0.000 1.127 65 R CA 1.105 57.223 56.100 0.030 0.000 0.968 65 R CB -0.244 30.064 30.300 0.012 0.000 0.861 65 R HN 0.312 nan 8.270 nan 0.000 0.440 66 R N 0.660 121.137 120.500 -0.039 0.000 2.075 66 R HA -0.097 4.244 4.340 0.001 0.000 0.232 66 R C 2.152 178.432 176.300 -0.032 0.000 1.126 66 R CA 1.464 57.532 56.100 -0.053 0.000 0.963 66 R CB -0.180 30.049 30.300 -0.117 0.000 0.858 66 R HN 0.198 nan 8.270 nan 0.000 0.435 67 A N 1.140 123.927 122.820 -0.055 0.000 1.877 67 A HA -0.159 4.161 4.320 0.001 0.000 0.216 67 A C 2.010 179.384 177.584 -0.350 0.000 1.186 67 A CA 1.571 53.464 52.037 -0.240 0.000 0.620 67 A CB -0.317 18.160 19.000 -0.871 0.000 0.822 67 A HN 0.319 nan 8.150 nan 0.000 0.443 68 K N -0.712 119.523 120.400 -0.275 0.000 2.097 68 K HA -0.077 4.244 4.320 0.001 0.000 0.206 68 K C 2.060 178.574 176.600 -0.143 0.000 1.049 68 K CA 1.066 57.257 56.287 -0.161 0.000 0.933 68 K CB -0.384 32.111 32.500 -0.008 0.000 0.717 68 K HN 0.478 nan 8.250 nan 0.000 0.442 69 G N 1.202 109.945 108.800 -0.096 0.000 2.402 69 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 69 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 69 G C 1.308 176.162 174.900 -0.077 0.000 1.162 69 G CA 0.598 45.656 45.100 -0.069 0.000 0.777 69 G HN 0.182 nan 8.290 nan 0.000 0.539 70 N N 0.639 119.308 118.700 -0.051 0.000 2.120 70 N HA -0.107 4.633 4.740 0.001 0.000 0.188 70 N C 2.049 177.516 175.510 -0.071 0.000 1.024 70 N CA 1.294 54.383 53.050 0.065 0.000 0.852 70 N CB -0.430 38.248 38.487 0.318 0.000 1.003 70 N HN 0.613 nan 8.380 nan 0.000 0.424 71 E N 0.653 120.491 120.200 -0.603 0.000 2.097 71 E HA -0.233 4.118 4.350 0.001 0.000 0.196 71 E C 1.480 177.910 176.600 -0.282 0.000 1.000 71 E CA 1.098 56.920 56.400 -0.964 0.000 0.804 71 E CB 0.158 29.302 29.700 -0.926 0.000 0.740 71 E HN 0.214 nan 8.360 nan 0.000 0.454 72 Q N 0.303 120.002 119.800 -0.168 0.000 2.084 72 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 72 Q C 2.398 178.365 176.000 -0.055 0.000 0.978 72 Q CA 1.627 57.382 55.803 -0.081 0.000 0.844 72 Q CB -0.406 28.291 28.738 -0.067 0.000 0.898 72 Q HN 0.229 nan 8.270 nan 0.000 0.426 73 S N 0.449 116.108 115.700 -0.068 0.000 2.368 73 S HA -0.068 4.403 4.470 0.001 0.000 0.225 73 S C 1.719 176.237 174.600 -0.136 0.000 1.030 73 S CA 0.873 58.996 58.200 -0.128 0.000 0.999 73 S CB -0.360 62.716 63.200 -0.206 0.000 0.844 73 S HN 0.284 nan 8.310 nan 0.000 0.459 74 F N 1.988 121.890 119.950 -0.080 0.000 2.234 74 F HA -0.005 4.522 4.527 0.000 0.000 0.299 74 F C 2.540 178.338 175.800 -0.003 0.000 1.087 74 F CA 0.693 58.693 58.000 -0.000 0.000 1.340 74 F CB -0.149 38.907 39.000 0.093 0.000 1.031 74 F HN 0.010 nan 8.300 nan 0.000 0.500 75 R N 0.065 120.640 120.500 0.125 0.000 2.073 75 R HA -0.116 4.225 4.340 0.001 0.000 0.234 75 R C 2.277 178.590 176.300 0.022 0.000 1.134 75 R CA 1.387 57.530 56.100 0.072 0.000 0.952 75 R CB -1.262 29.054 30.300 0.027 0.000 0.850 75 R HN 0.211 nan 8.270 nan 0.000 0.433 76 V N 1.969 121.867 119.914 -0.025 0.000 2.343 76 V HA -0.217 3.903 4.120 0.001 0.000 0.247 76 V C 1.891 177.921 176.094 -0.107 0.000 1.051 76 V CA 1.878 64.135 62.300 -0.071 0.000 1.036 76 V CB -0.496 31.272 31.823 -0.091 0.000 0.654 76 V HN 0.208 nan 8.190 nan 0.000 0.451 77 D N 0.314 120.644 120.400 -0.116 0.000 2.104 77 D HA -0.165 4.475 4.640 0.001 0.000 0.194 77 D C 2.156 178.375 176.300 -0.135 0.000 0.994 77 D CA 1.373 55.272 54.000 -0.167 0.000 0.830 77 D CB -0.268 40.413 40.800 -0.198 0.000 0.959 77 D HN 0.342 nan 8.370 nan 0.000 0.452 78 L N 0.516 121.738 121.223 -0.002 0.000 2.127 78 L HA -0.162 4.179 4.340 0.001 0.000 0.211 78 L C 2.633 179.490 176.870 -0.020 0.000 1.089 78 L CA 1.171 56.043 54.840 0.054 0.000 0.757 78 L CB -0.158 41.998 42.059 0.161 0.000 0.899 78 L HN -0.035 nan 8.230 nan 0.000 0.434 79 R N -1.044 119.424 120.500 -0.053 0.000 2.062 79 R HA -0.079 4.262 4.340 0.001 0.000 0.229 79 R C 2.280 178.474 176.300 -0.177 0.000 1.128 79 R CA 1.718 57.772 56.100 -0.077 0.000 0.960 79 R CB -0.780 29.480 30.300 -0.065 0.000 0.855 79 R HN 0.279 nan 8.270 nan 0.000 0.432 80 T N 1.443 115.834 114.554 -0.271 0.000 2.684 80 T HA -0.203 4.148 4.350 0.001 0.000 0.267 80 T C 2.043 176.362 174.700 -0.635 0.000 1.036 80 T CA 1.610 63.412 62.100 -0.497 0.000 1.148 80 T CB -0.380 68.130 68.868 -0.596 0.000 0.863 80 T HN 0.393 nan 8.240 nan 0.000 0.436 81 A N 1.355 123.880 122.820 -0.491 0.000 1.917 81 A HA -0.082 4.239 4.320 0.001 0.000 0.219 81 A C 2.340 179.825 177.584 -0.164 0.000 1.182 81 A CA 1.380 53.165 52.037 -0.420 0.000 0.633 81 A CB -1.004 17.551 19.000 -0.740 0.000 0.819 81 A HN 0.499 nan 8.150 nan 0.000 0.448 82 L N -1.221 119.922 121.223 -0.133 0.000 2.081 82 L HA -0.250 4.091 4.340 0.001 0.000 0.212 82 L C 2.957 179.822 176.870 -0.009 0.000 1.080 82 L CA 1.737 56.560 54.840 -0.029 0.000 0.754 82 L CB -0.480 41.571 42.059 -0.014 0.000 0.893 82 L HN 0.440 nan 8.230 nan 0.000 0.433 83 R N -1.469 118.969 120.500 -0.104 0.000 2.062 83 R HA -0.121 4.219 4.340 0.001 0.000 0.226 83 R C 2.298 178.582 176.300 -0.026 0.000 1.125 83 R CA 0.947 56.999 56.100 -0.079 0.000 0.966 83 R CB -0.494 29.721 30.300 -0.142 0.000 0.861 83 R HN 0.207 nan 8.270 nan 0.000 0.433 84 Y N -0.014 120.161 120.300 -0.207 0.000 2.228 84 Y HA -0.233 4.317 4.550 0.001 0.000 0.285 84 Y C 1.378 177.018 175.900 -0.433 0.000 1.178 84 Y CA 0.949 58.821 58.100 -0.379 0.000 1.202 84 Y CB -0.476 37.624 38.460 -0.599 0.000 0.974 84 Y HN 0.124 nan 8.280 nan 0.000 0.527 85 Y N -1.081 119.281 120.300 0.102 0.000 2.584 85 Y HA 0.203 4.754 4.550 0.001 0.000 0.254 85 Y C 0.716 176.650 175.900 0.057 0.000 1.177 85 Y CA -0.743 57.403 58.100 0.078 0.000 1.216 85 Y CB -0.365 38.155 38.460 0.099 0.000 1.172 85 Y HN -0.010 nan 8.280 nan 0.000 0.529 86 N N 2.168 120.954 118.700 0.144 0.000 2.669 86 N HA -0.240 4.501 4.740 0.001 0.000 0.266 86 N C -1.040 174.541 175.510 0.117 0.000 1.024 86 N CA 0.674 53.784 53.050 0.099 0.000 0.766 86 N CB -0.666 37.868 38.487 0.079 0.000 0.898 86 N HN 0.545 nan 8.380 nan 0.000 0.548 87 Q N -0.249 119.623 119.800 0.121 0.000 2.297 87 Q HA 0.570 4.911 4.340 0.001 0.000 0.268 87 Q C 0.312 176.383 176.000 0.117 0.000 1.045 87 Q CA -0.768 55.116 55.803 0.135 0.000 0.861 87 Q CB 1.336 30.171 28.738 0.162 0.000 1.344 87 Q HN 0.506 nan 8.270 nan 0.000 0.452 88 S N 0.028 115.804 115.700 0.126 0.000 2.617 88 S HA 0.379 4.849 4.470 0.001 0.000 0.259 88 S C 0.373 175.043 174.600 0.116 0.000 1.301 88 S CA -0.286 57.973 58.200 0.098 0.000 0.984 88 S CB 0.712 63.960 63.200 0.078 0.000 0.954 88 S HN 0.733 nan 8.310 nan 0.000 0.572 89 A N -0.410 122.457 122.820 0.079 0.000 2.610 89 A HA 0.583 4.904 4.320 0.001 0.000 0.286 89 A C 1.223 178.844 177.584 0.061 0.000 1.306 89 A CA -0.067 52.016 52.037 0.077 0.000 0.942 89 A CB -0.953 18.075 19.000 0.046 0.000 1.112 89 A HN 1.037 nan 8.150 nan 0.000 0.527 90 G N -1.041 107.795 108.800 0.061 0.000 3.079 90 G HA2 0.420 4.381 3.960 0.001 0.000 0.233 90 G HA3 0.420 4.381 3.960 0.001 0.000 0.233 90 G C 0.650 175.566 174.900 0.026 0.000 1.062 90 G CA 0.595 45.713 45.100 0.031 0.000 0.809 90 G HN 0.688 nan 8.290 nan 0.000 0.535 91 G N 0.138 108.955 108.800 0.029 0.000 2.412 91 G HA2 0.428 4.389 3.960 0.001 0.000 0.318 91 G HA3 0.428 4.389 3.960 0.001 0.000 0.318 91 G C -0.392 174.403 174.900 -0.175 0.000 1.146 91 G CA -0.146 44.905 45.100 -0.082 0.000 0.882 91 G HN 0.148 nan 8.290 nan 0.000 0.501 92 S N 0.259 115.820 115.700 -0.232 0.000 2.545 92 S HA 0.470 4.941 4.470 0.001 0.000 0.275 92 S C -0.448 173.902 174.600 -0.417 0.000 1.299 92 S CA -0.590 57.502 58.200 -0.180 0.000 1.048 92 S CB 0.083 63.238 63.200 -0.075 0.000 0.938 92 S HN 0.566 nan 8.310 nan 0.000 0.496 93 H N 1.325 120.412 119.070 0.029 0.000 2.928 93 H HA 0.496 5.053 4.556 0.001 0.000 0.371 93 H C -0.364 174.966 175.328 0.004 0.000 1.186 93 H CA -0.528 55.503 56.048 -0.027 0.000 1.134 93 H CB 1.792 31.583 29.762 0.048 0.000 1.824 93 H HN 0.720 nan 8.280 nan 0.000 0.554 94 T N -0.240 114.352 114.554 0.064 0.000 2.876 94 T HA 0.550 4.901 4.350 0.001 0.000 0.289 94 T C -0.904 173.904 174.700 0.180 0.000 1.014 94 T CA -0.878 61.282 62.100 0.100 0.000 0.986 94 T CB 1.616 70.510 68.868 0.043 0.000 1.021 94 T HN 0.194 nan 8.240 nan 0.000 0.458 95 L N 2.194 123.593 121.223 0.295 0.000 2.372 95 L HA 0.531 4.872 4.340 0.001 0.000 0.274 95 L C -0.591 176.524 176.870 0.410 0.000 0.988 95 L CA -0.224 54.876 54.840 0.433 0.000 0.833 95 L CB 1.871 44.261 42.059 0.551 0.000 1.236 95 L HN 0.845 nan 8.230 nan 0.000 0.410 96 Q N 3.022 123.056 119.800 0.391 0.000 2.301 96 Q HA 0.559 4.900 4.340 0.001 0.000 0.267 96 Q C -1.829 174.423 176.000 0.420 0.000 1.035 96 Q CA -0.478 55.518 55.803 0.322 0.000 0.856 96 Q CB 2.649 31.513 28.738 0.211 0.000 1.337 96 Q HN 0.602 nan 8.270 nan 0.000 0.450 97 W N 3.755 125.066 121.300 0.018 0.000 3.097 97 W HA 0.573 5.233 4.660 0.001 0.000 0.335 97 W C -2.050 174.275 176.519 -0.323 0.000 1.114 97 W CA -0.802 56.365 57.345 -0.297 0.000 1.231 97 W CB 1.630 30.954 29.460 -0.227 0.000 1.388 97 W HN 0.466 nan 8.180 nan 0.000 0.485 98 M N 5.685 124.955 119.600 -0.550 0.000 2.213 98 M HA 0.723 5.204 4.480 0.001 0.000 0.286 98 M C -1.784 174.053 176.300 -0.771 0.000 1.008 98 M CA -0.224 54.596 55.300 -0.800 0.000 0.937 98 M CB 1.346 33.432 32.600 -0.857 0.000 1.600 98 M HN 0.707 nan 8.290 nan 0.000 0.450 99 A N 3.095 125.433 122.820 -0.804 0.000 2.435 99 A HA 1.033 5.354 4.320 0.001 0.000 0.304 99 A C -0.442 177.135 177.584 -0.012 0.000 1.064 99 A CA 0.022 51.807 52.037 -0.421 0.000 0.727 99 A CB 1.871 20.350 19.000 -0.868 0.000 1.284 99 A HN 1.144 nan 8.150 nan 0.000 0.415 100 G N -1.042 107.908 108.800 0.250 0.000 2.322 100 G HA2 0.581 4.542 3.960 0.001 0.000 0.295 100 G HA3 0.581 4.542 3.960 0.001 0.000 0.295 100 G C -0.880 174.172 174.900 0.253 0.000 1.369 100 G CA 0.188 45.479 45.100 0.318 0.000 0.821 100 G HN 2.104 nan 8.290 nan 0.000 0.536 101 c N -0.411 118.311 118.600 0.203 0.000 2.498 101 c HA 0.837 5.408 4.570 0.001 0.000 0.316 101 c C -1.121 173.033 174.090 0.107 0.000 1.209 101 c CA -1.336 55.043 56.329 0.084 0.000 1.518 101 c CB 1.610 44.148 42.510 0.045 0.000 2.147 101 c HN 0.607 nan 8.230 nan 0.000 0.483 102 D N 2.280 122.697 120.400 0.028 0.000 2.329 102 D HA 0.569 5.210 4.640 0.001 0.000 0.232 102 D C -0.487 175.837 176.300 0.040 0.000 1.088 102 D CA 0.105 54.143 54.000 0.064 0.000 0.835 102 D CB 2.086 42.911 40.800 0.041 0.000 1.078 102 D HN 0.520 nan 8.370 nan 0.000 0.495 103 V N 2.140 122.102 119.914 0.080 0.000 2.555 103 V HA 0.209 4.330 4.120 0.001 0.000 0.302 103 V C 0.349 176.490 176.094 0.079 0.000 1.038 103 V CA -0.917 61.423 62.300 0.067 0.000 0.887 103 V CB 2.156 34.022 31.823 0.073 0.000 0.991 103 V HN 0.348 nan 8.190 nan 0.000 0.434 104 E N 1.972 122.200 120.200 0.045 0.000 2.373 104 E HA 0.123 4.473 4.350 0.001 0.000 0.267 104 E C 1.268 177.915 176.600 0.078 0.000 1.032 104 E CA 0.561 56.984 56.400 0.038 0.000 0.889 104 E CB 1.362 31.070 29.700 0.013 0.000 0.984 104 E HN 0.663 nan 8.360 nan 0.000 0.425 105 S N 2.519 118.274 115.700 0.091 0.000 2.488 105 S HA -0.235 4.236 4.470 0.001 0.000 0.246 105 S C 1.297 175.933 174.600 0.060 0.000 0.992 105 S CA 1.664 59.944 58.200 0.134 0.000 0.963 105 S CB -0.259 63.001 63.200 0.100 0.000 0.754 105 S HN 0.671 nan 8.310 nan 0.000 0.519 106 D N -0.320 120.100 120.400 0.033 0.000 2.144 106 D HA 0.042 4.683 4.640 0.001 0.000 0.200 106 D C 1.452 177.754 176.300 0.004 0.000 0.978 106 D CA 1.612 55.619 54.000 0.011 0.000 0.833 106 D CB -0.272 40.530 40.800 0.004 0.000 0.961 106 D HN 0.504 nan 8.370 nan 0.000 0.470 107 G N -0.643 108.163 108.800 0.011 0.000 2.211 107 G HA2 -0.212 3.749 3.960 0.001 0.000 0.201 107 G HA3 -0.212 3.749 3.960 0.001 0.000 0.201 107 G C 0.309 175.206 174.900 -0.005 0.000 0.997 107 G CA 0.053 45.150 45.100 -0.004 0.000 0.652 107 G HN 0.418 nan 8.290 nan 0.000 0.500 108 R N 0.900 121.399 120.500 -0.002 0.000 2.349 108 R HA 0.585 4.926 4.340 0.001 0.000 0.299 108 R C 0.155 176.452 176.300 -0.005 0.000 1.027 108 R CA -0.676 55.420 56.100 -0.007 0.000 0.958 108 R CB 0.931 31.225 30.300 -0.009 0.000 1.047 108 R HN 0.356 nan 8.270 nan 0.000 0.468 109 L N 4.376 125.591 121.223 -0.013 0.000 2.483 109 L HA 0.030 4.371 4.340 0.001 0.000 0.276 109 L C 0.480 177.334 176.870 -0.026 0.000 1.213 109 L CA 0.759 55.588 54.840 -0.019 0.000 0.843 109 L CB 0.570 42.612 42.059 -0.029 0.000 1.107 109 L HN 0.811 nan 8.230 nan 0.000 0.487 110 L N 1.784 122.986 121.223 -0.035 0.000 2.777 110 L HA 0.371 4.712 4.340 0.001 0.000 0.172 110 L C 0.072 176.892 176.870 -0.083 0.000 1.179 110 L CA -0.341 54.473 54.840 -0.044 0.000 0.859 110 L CB 0.143 42.184 42.059 -0.029 0.000 1.269 110 L HN 0.575 nan 8.230 nan 0.000 0.511 111 R N 0.262 120.678 120.500 -0.140 0.000 2.621 111 R HA 0.559 4.899 4.340 0.001 0.000 0.284 111 R C -0.865 175.191 176.300 -0.407 0.000 0.998 111 R CA -0.334 55.602 56.100 -0.274 0.000 0.895 111 R CB 1.838 31.929 30.300 -0.348 0.000 1.195 111 R HN 0.108 nan 8.270 nan 0.000 0.450 112 G N 2.684 111.279 108.800 -0.343 0.000 2.388 112 G HA2 0.530 4.491 3.960 0.001 0.000 0.330 112 G HA3 0.530 4.491 3.960 0.001 0.000 0.330 112 G C -1.532 173.218 174.900 -0.249 0.000 1.142 112 G CA -0.183 44.785 45.100 -0.220 0.000 0.908 112 G HN 0.373 nan 8.290 nan 0.000 0.473 113 Y N 0.456 120.865 120.300 0.182 0.000 2.409 113 Y HA 0.619 5.170 4.550 0.001 0.000 0.343 113 Y C -0.607 175.489 175.900 0.327 0.000 0.973 113 Y CA -1.720 56.493 58.100 0.187 0.000 1.064 113 Y CB 2.333 40.835 38.460 0.070 0.000 1.207 113 Y HN 0.557 nan 8.280 nan 0.000 0.452 114 W N 6.705 128.218 121.300 0.355 0.000 2.525 114 W HA 0.284 4.944 4.660 0.000 0.000 0.294 114 W C -1.839 175.021 176.519 0.569 0.000 1.044 114 W CA -0.576 57.037 57.345 0.447 0.000 1.169 114 W CB 1.312 31.063 29.460 0.485 0.000 1.042 114 W HN 0.771 nan 8.180 nan 0.000 0.316 115 Q N 2.710 122.766 119.800 0.427 0.000 2.511 115 Q HA 0.726 5.066 4.340 0.001 0.000 0.289 115 Q C -1.830 174.319 176.000 0.249 0.000 1.021 115 Q CA -0.763 55.361 55.803 0.535 0.000 0.785 115 Q CB 2.963 31.941 28.738 0.400 0.000 1.472 115 Q HN 0.080 nan 8.270 nan 0.000 0.411 116 F N -0.402 119.855 119.950 0.511 0.000 2.620 116 F HA 0.881 5.409 4.527 0.001 0.000 0.320 116 F C -0.666 175.373 175.800 0.399 0.000 1.069 116 F CA -0.790 57.488 58.000 0.464 0.000 0.953 116 F CB 2.551 41.823 39.000 0.454 0.000 1.322 116 F HN 0.827 nan 8.300 nan 0.000 0.479 117 A N 1.068 124.212 122.820 0.541 0.000 2.459 117 A HA 0.628 4.949 4.320 0.001 0.000 0.296 117 A C -2.465 175.354 177.584 0.391 0.000 1.039 117 A CA -0.550 51.737 52.037 0.416 0.000 0.698 117 A CB 0.915 20.081 19.000 0.277 0.000 1.261 117 A HN 0.671 nan 8.150 nan 0.000 0.405 118 Y N 1.993 122.409 120.300 0.195 0.000 2.331 118 Y HA 0.435 4.986 4.550 0.001 0.000 0.338 118 Y C 0.148 176.089 175.900 0.068 0.000 0.992 118 Y CA -0.635 57.508 58.100 0.073 0.000 1.121 118 Y CB 0.962 39.387 38.460 -0.059 0.000 1.184 118 Y HN 0.880 nan 8.280 nan 0.000 0.469 119 D N 4.652 124.770 120.400 -0.469 0.000 2.708 119 D HA -0.197 4.444 4.640 0.001 0.000 0.236 119 D C 1.124 177.350 176.300 -0.124 0.000 1.146 119 D CA 1.855 55.632 54.000 -0.371 0.000 0.662 119 D CB -1.111 39.346 40.800 -0.572 0.000 1.059 119 D HN 1.232 nan 8.370 nan 0.000 0.428 120 G N -1.943 106.846 108.800 -0.019 0.000 2.179 120 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 120 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 120 G C 0.445 175.383 174.900 0.064 0.000 0.977 120 G CA 0.427 45.544 45.100 0.029 0.000 0.641 120 G HN 0.612 nan 8.290 nan 0.000 0.533 121 C N 0.186 119.544 119.300 0.097 0.000 2.634 121 C HA 0.591 5.051 4.460 0.001 0.000 0.313 121 C C 0.360 175.479 174.990 0.214 0.000 1.198 121 C CA -1.130 57.967 59.018 0.131 0.000 1.605 121 C CB 1.370 29.176 27.740 0.111 0.000 2.196 121 C HN 0.505 nan 8.230 nan 0.000 0.486 122 D N 0.191 120.710 120.400 0.200 0.000 2.506 122 D HA 0.096 4.737 4.640 0.001 0.000 0.234 122 D C -0.103 176.393 176.300 0.328 0.000 1.143 122 D CA 0.777 54.927 54.000 0.250 0.000 0.871 122 D CB 0.489 41.402 40.800 0.188 0.000 1.190 122 D HN 0.662 nan 8.370 nan 0.000 0.459 123 Y N 2.262 122.705 120.300 0.238 0.000 2.886 123 Y HA 0.452 5.002 4.550 0.000 0.000 0.244 123 Y C -0.298 175.694 175.900 0.154 0.000 1.017 123 Y CA -0.090 58.134 58.100 0.208 0.000 1.389 123 Y CB 0.681 39.293 38.460 0.255 0.000 1.477 123 Y HN 0.408 nan 8.280 nan 0.000 0.466 124 I N 0.880 121.622 120.570 0.285 0.000 2.722 124 I HA 0.642 4.813 4.170 0.001 0.000 0.292 124 I C -1.878 174.588 176.117 0.581 0.000 1.267 124 I CA -0.830 60.601 61.300 0.217 0.000 1.036 124 I CB 1.867 39.807 38.000 -0.098 0.000 1.281 124 I HN 0.211 nan 8.210 nan 0.000 0.423 125 A N 6.181 129.350 122.820 0.582 0.000 2.498 125 A HA 0.746 5.067 4.320 0.001 0.000 0.298 125 A C -1.954 176.013 177.584 0.638 0.000 1.075 125 A CA -0.557 51.873 52.037 0.654 0.000 0.714 125 A CB 1.825 21.079 19.000 0.424 0.000 1.299 125 A HN 0.611 nan 8.150 nan 0.000 0.407 126 L N 1.879 123.411 121.223 0.516 0.000 2.305 126 L HA 0.352 4.693 4.340 0.001 0.000 0.281 126 L C -0.014 176.903 176.870 0.079 0.000 1.085 126 L CA -0.240 54.628 54.840 0.046 0.000 0.813 126 L CB 0.377 42.397 42.059 -0.065 0.000 1.157 126 L HN 0.715 nan 8.230 nan 0.000 0.436 127 N N 3.414 122.097 118.700 -0.029 0.000 2.381 127 N HA 0.056 4.797 4.740 0.001 0.000 0.254 127 N C 0.844 176.347 175.510 -0.012 0.000 1.264 127 N CA -0.443 52.616 53.050 0.015 0.000 0.942 127 N CB 0.482 38.966 38.487 -0.004 0.000 1.190 127 N HN 0.580 nan 8.380 nan 0.000 0.495 128 E N 0.974 121.179 120.200 0.008 0.000 2.086 128 E HA -0.276 4.075 4.350 0.001 0.000 0.205 128 E C 1.039 177.610 176.600 -0.048 0.000 1.027 128 E CA 2.160 58.550 56.400 -0.018 0.000 0.830 128 E CB -0.380 29.317 29.700 -0.005 0.000 0.751 128 E HN 0.683 nan 8.360 nan 0.000 0.456 129 D N 0.591 120.961 120.400 -0.049 0.000 2.239 129 D HA -0.204 4.436 4.640 0.001 0.000 0.202 129 D C 0.941 177.187 176.300 -0.090 0.000 0.993 129 D CA 0.875 54.838 54.000 -0.061 0.000 0.874 129 D CB -0.421 40.346 40.800 -0.055 0.000 0.922 129 D HN 0.246 nan 8.370 nan 0.000 0.464 130 L N -1.815 119.332 121.223 -0.127 0.000 3.598 130 L HA -0.280 4.061 4.340 0.001 0.000 0.422 130 L C 0.755 177.496 176.870 -0.216 0.000 1.262 130 L CA 0.495 55.229 54.840 -0.177 0.000 0.889 130 L CB -1.767 40.222 42.059 -0.117 0.000 1.857 130 L HN 0.169 nan 8.230 nan 0.000 0.858 131 K N -0.992 119.263 120.400 -0.242 0.000 2.735 131 K HA 0.135 4.455 4.320 0.001 0.000 0.197 131 K C 0.937 177.370 176.600 -0.278 0.000 1.468 131 K CA 0.849 57.013 56.287 -0.204 0.000 1.109 131 K CB 0.481 32.919 32.500 -0.102 0.000 1.732 131 K HN 0.436 nan 8.250 nan 0.000 0.541 132 T N -1.271 113.142 114.554 -0.235 0.000 2.849 132 T HA 0.398 4.749 4.350 0.001 0.000 0.284 132 T C -0.336 174.151 174.700 -0.354 0.000 1.004 132 T CA -0.585 61.397 62.100 -0.197 0.000 1.021 132 T CB 0.673 69.515 68.868 -0.043 0.000 1.013 132 T HN 0.107 nan 8.240 nan 0.000 0.527 133 W N -0.631 120.721 121.300 0.086 0.000 2.894 133 W HA 0.607 5.268 4.660 0.000 0.000 0.345 133 W C -0.478 176.081 176.519 0.067 0.000 1.152 133 W CA -0.850 56.562 57.345 0.112 0.000 1.089 133 W CB 1.598 31.129 29.460 0.118 0.000 1.454 133 W HN 0.639 nan 8.180 nan 0.000 0.589 134 T N 1.580 116.348 114.554 0.358 0.000 2.937 134 T HA 0.620 4.971 4.350 0.001 0.000 0.297 134 T C -0.940 173.831 174.700 0.119 0.000 0.991 134 T CA -0.569 61.643 62.100 0.188 0.000 0.990 134 T CB 1.118 70.085 68.868 0.166 0.000 0.991 134 T HN 0.510 nan 8.240 nan 0.000 0.440 135 A N 2.007 124.831 122.820 0.007 0.000 2.256 135 A HA 0.739 5.060 4.320 0.001 0.000 0.317 135 A C 1.361 178.887 177.584 -0.097 0.000 1.318 135 A CA -0.568 51.389 52.037 -0.133 0.000 0.894 135 A CB 0.345 19.205 19.000 -0.233 0.000 1.165 135 A HN 1.023 nan 8.150 nan 0.000 0.525 136 A N 2.280 125.052 122.820 -0.079 0.000 2.125 136 A HA 0.153 4.474 4.320 0.001 0.000 0.219 136 A C 0.879 178.455 177.584 -0.013 0.000 1.156 136 A CA 1.738 53.773 52.037 -0.004 0.000 0.671 136 A CB -0.406 18.636 19.000 0.069 0.000 0.794 136 A HN 0.958 nan 8.150 nan 0.000 0.459 137 D N -3.355 116.993 120.400 -0.086 0.000 2.851 137 D HA 0.117 4.758 4.640 0.001 0.000 0.339 137 D C 1.087 177.303 176.300 -0.140 0.000 1.347 137 D CA 0.044 54.015 54.000 -0.048 0.000 0.888 137 D CB -0.458 40.389 40.800 0.079 0.000 1.431 137 D HN 0.082 nan 8.370 nan 0.000 0.509 138 M N 0.216 119.753 119.600 -0.105 0.000 2.082 138 M HA -0.047 4.434 4.480 0.001 0.000 0.258 138 M C 2.162 178.255 176.300 -0.344 0.000 1.071 138 M CA 2.521 57.713 55.300 -0.181 0.000 1.103 138 M CB -1.083 31.442 32.600 -0.125 0.000 1.307 138 M HN 0.363 nan 8.290 nan 0.000 0.409 139 A N 1.023 123.588 122.820 -0.425 0.000 1.873 139 A HA -0.020 4.301 4.320 0.001 0.000 0.218 139 A C 2.588 179.714 177.584 -0.765 0.000 1.193 139 A CA 2.755 54.346 52.037 -0.743 0.000 0.629 139 A CB -1.364 17.160 19.000 -0.794 0.000 0.826 139 A HN 0.712 nan 8.150 nan 0.000 0.447 140 A N -1.342 121.036 122.820 -0.737 0.000 1.948 140 A HA -0.240 4.081 4.320 0.001 0.000 0.220 140 A C 2.093 179.271 177.584 -0.677 0.000 1.177 140 A CA 1.884 53.298 52.037 -1.037 0.000 0.636 140 A CB -0.538 17.826 19.000 -1.059 0.000 0.815 140 A HN 0.537 nan 8.150 nan 0.000 0.449 141 Q N -0.104 119.408 119.800 -0.480 0.000 2.077 141 Q HA -0.188 4.152 4.340 0.001 0.000 0.206 141 Q C 2.157 177.926 176.000 -0.386 0.000 0.989 141 Q CA 1.778 57.371 55.803 -0.351 0.000 0.853 141 Q CB -0.602 27.984 28.738 -0.254 0.000 0.907 141 Q HN 0.806 nan 8.270 nan 0.000 0.418 142 I N 0.457 120.747 120.570 -0.465 0.000 2.208 142 I HA -0.285 3.886 4.170 0.001 0.000 0.245 142 I C 2.157 178.005 176.117 -0.448 0.000 1.097 142 I CA 1.530 62.569 61.300 -0.435 0.000 1.363 142 I CB -0.586 37.068 38.000 -0.578 0.000 1.051 142 I HN 0.183 nan 8.210 nan 0.000 0.413 143 T N 0.295 114.482 114.554 -0.611 0.000 2.777 143 T HA -0.187 4.164 4.350 0.001 0.000 0.266 143 T C 2.035 176.170 174.700 -0.941 0.000 1.040 143 T CA 1.090 62.725 62.100 -0.775 0.000 1.141 143 T CB -0.299 68.038 68.868 -0.886 0.000 0.868 143 T HN 0.310 nan 8.240 nan 0.000 0.444 144 R N 1.119 121.180 120.500 -0.731 0.000 2.081 144 R HA -0.069 4.271 4.340 0.001 0.000 0.235 144 R C 2.590 178.709 176.300 -0.301 0.000 1.131 144 R CA 1.500 57.269 56.100 -0.551 0.000 0.960 144 R CB -0.233 29.895 30.300 -0.286 0.000 0.856 144 R HN 0.281 nan 8.270 nan 0.000 0.436 145 R N 0.764 121.118 120.500 -0.243 0.000 2.083 145 R HA -0.146 4.195 4.340 0.001 0.000 0.237 145 R C 2.193 178.439 176.300 -0.090 0.000 1.137 145 R CA 2.007 58.030 56.100 -0.129 0.000 0.951 145 R CB -0.014 30.205 30.300 -0.135 0.000 0.851 145 R HN 0.191 nan 8.270 nan 0.000 0.434 146 K N -0.648 119.666 120.400 -0.143 0.000 2.002 146 K HA -0.175 4.146 4.320 0.001 0.000 0.209 146 K C 1.850 178.517 176.600 0.113 0.000 1.048 146 K CA 1.690 57.957 56.287 -0.033 0.000 0.930 146 K CB -0.247 32.220 32.500 -0.056 0.000 0.714 146 K HN 0.272 nan 8.250 nan 0.000 0.438 147 W N 1.716 122.873 121.300 -0.239 0.000 2.468 147 W HA -0.062 4.598 4.660 0.000 0.000 0.262 147 W C 1.771 178.248 176.519 -0.070 0.000 1.241 147 W CA 0.440 57.634 57.345 -0.251 0.000 1.232 147 W CB -0.631 28.455 29.460 -0.623 0.000 1.124 147 W HN 0.282 nan 8.180 nan 0.000 0.597 148 E N -0.299 119.997 120.200 0.160 0.000 2.051 148 E HA -0.213 4.138 4.350 0.001 0.000 0.189 148 E C 2.021 178.692 176.600 0.119 0.000 0.979 148 E CA 1.154 57.663 56.400 0.181 0.000 0.803 148 E CB -0.046 29.728 29.700 0.123 0.000 0.761 148 E HN 0.004 nan 8.360 nan 0.000 0.451 149 Q N -0.138 119.707 119.800 0.075 0.000 2.167 149 Q HA -0.015 4.326 4.340 0.001 0.000 0.202 149 Q C 1.689 177.719 176.000 0.049 0.000 0.970 149 Q CA 1.401 57.234 55.803 0.049 0.000 0.855 149 Q CB -0.046 28.709 28.738 0.027 0.000 0.911 149 Q HN 0.276 nan 8.270 nan 0.000 0.438 150 A N -0.931 121.928 122.820 0.065 0.000 2.067 150 A HA 0.278 4.599 4.320 0.001 0.000 0.217 150 A C 1.440 179.039 177.584 0.025 0.000 1.156 150 A CA 0.936 52.993 52.037 0.034 0.000 0.683 150 A CB -0.569 18.442 19.000 0.020 0.000 0.808 150 A HN 0.512 nan 8.150 nan 0.000 0.455 151 G N -1.719 107.119 108.800 0.063 0.000 2.212 151 G HA2 0.024 3.985 3.960 0.001 0.000 0.255 151 G HA3 0.024 3.985 3.960 0.001 0.000 0.255 151 G C 0.918 175.840 174.900 0.036 0.000 1.062 151 G CA 0.882 46.016 45.100 0.057 0.000 0.815 151 G HN 1.282 nan 8.290 nan 0.000 0.497 152 A N 0.108 122.968 122.820 0.067 0.000 1.858 152 A HA 0.350 4.670 4.320 0.001 0.000 0.216 152 A C 2.916 180.518 177.584 0.029 0.000 1.190 152 A CA 2.804 54.835 52.037 -0.010 0.000 0.617 152 A CB -1.008 17.934 19.000 -0.097 0.000 0.827 152 A HN 2.000 nan 8.150 nan 0.000 0.443 153 A N 0.057 122.998 122.820 0.202 0.000 1.881 153 A HA -0.297 4.023 4.320 0.001 0.000 0.219 153 A C 1.817 179.330 177.584 -0.118 0.000 1.215 153 A CA 2.420 54.428 52.037 -0.048 0.000 0.648 153 A CB -0.853 18.081 19.000 -0.111 0.000 0.832 153 A HN 0.542 nan 8.150 nan 0.000 0.455 154 E N -0.846 119.321 120.200 -0.056 0.000 2.130 154 E HA -0.199 4.152 4.350 0.001 0.000 0.196 154 E C 2.173 178.735 176.600 -0.064 0.000 0.998 154 E CA 1.552 57.919 56.400 -0.054 0.000 0.806 154 E CB -0.254 29.431 29.700 -0.025 0.000 0.738 154 E HN 0.641 nan 8.360 nan 0.000 0.459 155 R N 0.303 120.754 120.500 -0.081 0.000 2.093 155 R HA -0.104 4.236 4.340 0.001 0.000 0.224 155 R C 1.141 177.366 176.300 -0.124 0.000 1.101 155 R CA 1.291 57.344 56.100 -0.078 0.000 0.979 155 R CB 0.109 30.358 30.300 -0.084 0.000 0.877 155 R HN 0.154 nan 8.270 nan 0.000 0.441 156 D N 0.304 120.528 120.400 -0.293 0.000 2.123 156 D HA -0.170 4.471 4.640 0.001 0.000 0.200 156 D C 1.935 178.128 176.300 -0.178 0.000 0.976 156 D CA 1.283 54.954 54.000 -0.547 0.000 0.831 156 D CB -0.186 39.920 40.800 -1.157 0.000 0.974 156 D HN 0.392 nan 8.370 nan 0.000 0.469 157 R N 1.229 121.642 120.500 -0.145 0.000 2.115 157 R HA 0.074 4.415 4.340 0.001 0.000 0.230 157 R C 2.138 178.433 176.300 -0.008 0.000 1.111 157 R CA 1.369 57.433 56.100 -0.060 0.000 0.976 157 R CB -0.457 29.793 30.300 -0.083 0.000 0.870 157 R HN 0.035 nan 8.270 nan 0.000 0.445 158 A N 1.076 123.897 122.820 0.001 0.000 1.908 158 A HA -0.239 4.082 4.320 0.001 0.000 0.218 158 A C 2.060 179.702 177.584 0.098 0.000 1.181 158 A CA 1.445 53.505 52.037 0.038 0.000 0.627 158 A CB -0.825 18.197 19.000 0.037 0.000 0.818 158 A HN 0.643 nan 8.150 nan 0.000 0.445 159 Y N 0.325 120.653 120.300 0.046 0.000 2.184 159 Y HA -0.050 4.500 4.550 0.001 0.000 0.290 159 Y C 1.927 177.918 175.900 0.151 0.000 1.129 159 Y CA 1.482 59.655 58.100 0.122 0.000 1.144 159 Y CB -0.481 38.103 38.460 0.207 0.000 0.995 159 Y HN 0.185 nan 8.280 nan 0.000 0.513 160 L N 0.243 121.449 121.223 -0.029 0.000 2.013 160 L HA -0.266 4.075 4.340 0.001 0.000 0.212 160 L C 2.220 179.017 176.870 -0.120 0.000 1.073 160 L CA 2.231 57.016 54.840 -0.092 0.000 0.753 160 L CB -0.569 41.541 42.059 0.085 0.000 0.890 160 L HN 0.307 nan 8.230 nan 0.000 0.432 161 E N -0.821 119.341 120.200 -0.063 0.000 2.371 161 E HA -0.006 4.344 4.350 0.001 0.000 0.194 161 E C 1.676 178.250 176.600 -0.042 0.000 1.012 161 E CA 0.468 56.840 56.400 -0.047 0.000 0.860 161 E CB 0.137 29.819 29.700 -0.030 0.000 0.811 161 E HN 0.541 nan 8.360 nan 0.000 0.502 162 G N 1.107 109.881 108.800 -0.043 0.000 2.766 162 G HA2 -0.138 3.823 3.960 0.001 0.000 0.206 162 G HA3 -0.138 3.823 3.960 0.001 0.000 0.206 162 G C 1.080 175.985 174.900 0.009 0.000 2.072 162 G CA 0.245 45.344 45.100 -0.001 0.000 0.798 162 G HN 0.162 nan 8.290 nan 0.000 0.703 163 E N -0.619 119.627 120.200 0.076 0.000 2.136 163 E HA -0.267 4.084 4.350 0.001 0.000 0.202 163 E C 2.334 179.031 176.600 0.161 0.000 1.019 163 E CA 1.889 58.423 56.400 0.224 0.000 0.819 163 E CB -0.515 29.397 29.700 0.354 0.000 0.739 163 E HN 0.310 nan 8.360 nan 0.000 0.458 164 c N -0.615 117.824 118.600 -0.269 0.000 2.413 164 c HA -0.146 4.425 4.570 0.001 0.000 0.278 164 c C 2.661 176.783 174.090 0.054 0.000 1.224 164 c CA 1.229 57.444 56.329 -0.191 0.000 1.732 164 c CB -1.017 41.226 42.510 -0.445 0.000 2.050 164 c HN 0.465 nan 8.230 nan 0.000 0.463 165 V N 1.615 121.526 119.914 -0.004 0.000 2.255 165 V HA -0.181 3.940 4.120 0.001 0.000 0.247 165 V C 2.590 178.690 176.094 0.008 0.000 1.051 165 V CA 2.321 64.629 62.300 0.014 0.000 1.018 165 V CB -0.796 31.019 31.823 -0.014 0.000 0.641 165 V HN 0.548 nan 8.190 nan 0.000 0.445 166 E N -0.633 119.566 120.200 -0.002 0.000 2.021 166 E HA -0.275 4.075 4.350 0.001 0.000 0.200 166 E C 1.937 178.407 176.600 -0.216 0.000 1.015 166 E CA 2.011 58.342 56.400 -0.115 0.000 0.824 166 E CB -0.727 28.899 29.700 -0.123 0.000 0.762 166 E HN 0.775 nan 8.360 nan 0.000 0.454 167 W N 1.062 122.293 121.300 -0.116 0.000 2.364 167 W HA -0.123 4.537 4.660 0.000 0.000 0.281 167 W C 2.307 178.638 176.519 -0.313 0.000 1.219 167 W CA 0.676 57.849 57.345 -0.288 0.000 1.220 167 W CB -0.626 28.740 29.460 -0.158 0.000 1.127 167 W HN 0.131 nan 8.180 nan 0.000 0.556 168 L N 1.133 122.455 121.223 0.164 0.000 1.994 168 L HA -0.118 4.223 4.340 0.001 0.000 0.208 168 L C 2.583 179.466 176.870 0.022 0.000 1.071 168 L CA 2.122 57.087 54.840 0.209 0.000 0.745 168 L CB -1.282 40.881 42.059 0.174 0.000 0.892 168 L HN -0.033 nan 8.230 nan 0.000 0.431 169 R N -0.158 120.301 120.500 -0.068 0.000 2.122 169 R HA -0.268 4.073 4.340 0.001 0.000 0.236 169 R C 2.620 178.814 176.300 -0.176 0.000 1.129 169 R CA 2.401 58.422 56.100 -0.133 0.000 0.925 169 R CB -0.594 29.621 30.300 -0.142 0.000 0.850 169 R HN 0.440 nan 8.270 nan 0.000 0.431 170 R N -1.180 119.159 120.500 -0.268 0.000 2.117 170 R HA -0.222 4.119 4.340 0.001 0.000 0.243 170 R C 1.992 178.193 176.300 -0.166 0.000 1.143 170 R CA 2.048 57.962 56.100 -0.311 0.000 0.968 170 R CB -0.401 29.553 30.300 -0.577 0.000 0.863 170 R HN 0.365 nan 8.270 nan 0.000 0.444 171 Y N 0.519 120.788 120.300 -0.053 0.000 2.242 171 Y HA -0.115 4.436 4.550 0.001 0.000 0.291 171 Y C 2.111 177.775 175.900 -0.392 0.000 1.137 171 Y CA 0.798 58.836 58.100 -0.104 0.000 1.181 171 Y CB -0.406 38.043 38.460 -0.018 0.000 0.989 171 Y HN 0.051 nan 8.280 nan 0.000 0.527 172 L N -0.228 120.895 121.223 -0.167 0.000 2.017 172 L HA -0.227 4.114 4.340 0.001 0.000 0.208 172 L C 2.702 179.414 176.870 -0.263 0.000 1.073 172 L CA 1.523 56.191 54.840 -0.286 0.000 0.745 172 L CB -0.496 41.380 42.059 -0.304 0.000 0.894 172 L HN 0.097 nan 8.230 nan 0.000 0.432 173 K N 0.689 120.974 120.400 -0.191 0.000 1.985 173 K HA -0.205 4.116 4.320 0.001 0.000 0.210 173 K C 1.838 178.354 176.600 -0.141 0.000 1.047 173 K CA 2.055 58.252 56.287 -0.149 0.000 0.932 173 K CB -0.264 32.163 32.500 -0.122 0.000 0.716 173 K HN 0.237 nan 8.250 nan 0.000 0.439 174 N N -0.235 118.400 118.700 -0.109 0.000 2.149 174 N HA -0.117 4.624 4.740 0.001 0.000 0.188 174 N C 1.579 177.013 175.510 -0.127 0.000 1.019 174 N CA 1.593 54.623 53.050 -0.034 0.000 0.857 174 N CB -0.460 38.103 38.487 0.125 0.000 0.997 174 N HN 0.419 nan 8.380 nan 0.000 0.426 175 G N -0.577 107.924 108.800 -0.498 0.000 3.042 175 G HA2 -0.110 3.850 3.960 0.001 0.000 0.212 175 G HA3 -0.110 3.850 3.960 0.001 0.000 0.212 175 G C 1.176 175.737 174.900 -0.566 0.000 1.166 175 G CA 0.097 44.619 45.100 -0.964 0.000 0.767 175 G HN 0.375 nan 8.290 nan 0.000 0.546 176 N N 1.507 120.002 118.700 -0.341 0.000 2.139 176 N HA -0.296 4.444 4.740 0.001 0.000 0.199 176 N C 2.319 177.749 175.510 -0.133 0.000 1.003 176 N CA 2.295 55.224 53.050 -0.202 0.000 0.892 176 N CB -0.248 38.157 38.487 -0.136 0.000 1.039 176 N HN 0.233 nan 8.380 nan 0.000 0.461 177 A N -1.159 121.597 122.820 -0.107 0.000 1.927 177 A HA -0.228 4.092 4.320 0.001 0.000 0.220 177 A C 2.355 179.908 177.584 -0.052 0.000 1.185 177 A CA 2.824 54.830 52.037 -0.052 0.000 0.639 177 A CB -1.185 17.805 19.000 -0.017 0.000 0.820 177 A HN 0.722 nan 8.150 nan 0.000 0.451 178 T N -3.571 110.930 114.554 -0.088 0.000 3.026 178 T HA 0.261 4.612 4.350 0.001 0.000 0.245 178 T C 1.798 176.441 174.700 -0.095 0.000 1.004 178 T CA 0.517 62.563 62.100 -0.090 0.000 1.069 178 T CB -0.469 68.383 68.868 -0.026 0.000 1.005 178 T HN 0.203 nan 8.240 nan 0.000 0.472 179 L N 0.694 121.836 121.223 -0.134 0.000 2.042 179 L HA 0.085 4.426 4.340 0.001 0.000 0.210 179 L C 2.201 179.152 176.870 0.135 0.000 1.076 179 L CA 1.406 56.232 54.840 -0.023 0.000 0.749 179 L CB -0.569 41.340 42.059 -0.249 0.000 0.893 179 L HN 0.246 nan 8.230 nan 0.000 0.432 180 L N -0.640 120.614 121.223 0.052 0.000 2.607 180 L HA 0.104 4.444 4.340 0.001 0.000 0.228 180 L C 1.389 178.345 176.870 0.143 0.000 1.123 180 L CA -0.336 54.570 54.840 0.110 0.000 0.890 180 L CB -0.355 41.725 42.059 0.035 0.000 1.103 180 L HN 0.277 nan 8.230 nan 0.000 0.468 181 R N 1.048 121.630 120.500 0.137 0.000 2.822 181 R HA 0.268 4.609 4.340 0.001 0.000 0.277 181 R C -0.386 176.090 176.300 0.293 0.000 1.102 181 R CA 0.255 56.437 56.100 0.136 0.000 1.207 181 R CB 0.136 30.460 30.300 0.041 0.000 1.139 181 R HN 0.033 nan 8.270 nan 0.000 0.557 182 T N -1.173 113.543 114.554 0.269 0.000 3.170 182 T HA 0.228 4.579 4.350 0.001 0.000 0.315 182 T C -1.385 173.512 174.700 0.328 0.000 0.967 182 T CA -1.096 61.221 62.100 0.360 0.000 1.024 182 T CB 1.333 70.344 68.868 0.237 0.000 1.018 182 T HN 0.568 nan 8.240 nan 0.000 0.449 183 D N 5.084 125.730 120.400 0.409 0.000 2.359 183 D HA 0.335 4.975 4.640 0.001 0.000 0.230 183 D C -2.479 173.973 176.300 0.254 0.000 1.118 183 D CA -1.414 52.755 54.000 0.283 0.000 0.844 183 D CB 1.943 42.897 40.800 0.257 0.000 1.059 183 D HN 0.303 nan 8.370 nan 0.000 0.493 184 P HA 0.098 nan 4.420 nan 0.000 0.269 184 P C -2.403 174.913 177.300 0.026 0.000 1.209 184 P CA -0.972 62.173 63.100 0.075 0.000 0.776 184 P CB 0.039 31.798 31.700 0.097 0.000 0.876 185 P HA 0.165 nan 4.420 nan 0.000 0.279 185 P C -0.816 176.542 177.300 0.096 0.000 1.239 185 P CA -0.136 62.997 63.100 0.055 0.000 0.789 185 P CB 0.814 32.432 31.700 -0.136 0.000 0.933 186 K N 2.004 122.500 120.400 0.160 0.000 2.263 186 K HA 0.543 4.863 4.320 0.001 0.000 0.282 186 K C 0.038 176.764 176.600 0.209 0.000 1.089 186 K CA -0.410 55.965 56.287 0.146 0.000 0.907 186 K CB 0.905 33.483 32.500 0.130 0.000 1.148 186 K HN 0.489 nan 8.250 nan 0.000 0.470 187 A N 3.634 126.559 122.820 0.176 0.000 2.325 187 A HA 0.572 4.893 4.320 0.001 0.000 0.333 187 A C -0.809 176.940 177.584 0.275 0.000 1.155 187 A CA -0.573 51.588 52.037 0.206 0.000 0.814 187 A CB 0.660 19.715 19.000 0.091 0.000 1.206 187 A HN 0.907 nan 8.150 nan 0.000 0.482 188 H N -1.075 118.114 119.070 0.199 0.000 3.037 188 H HA 0.590 5.148 4.556 0.003 0.000 0.336 188 H C -2.294 173.230 175.328 0.326 0.000 1.323 188 H CA -0.799 55.367 56.048 0.197 0.000 1.159 188 H CB 0.645 30.485 29.762 0.129 0.000 1.882 188 H HN 0.447 nan 8.280 nan 0.000 0.535 189 V N 2.362 122.466 119.914 0.318 0.000 2.459 189 V HA 0.406 4.526 4.120 0.001 0.000 0.295 189 V C 0.565 176.936 176.094 0.461 0.000 1.029 189 V CA -0.250 62.276 62.300 0.377 0.000 0.874 189 V CB 1.391 33.495 31.823 0.468 0.000 0.985 189 V HN 0.993 nan 8.190 nan 0.000 0.438 190 T N 0.518 115.258 114.554 0.311 0.000 2.945 190 T HA 0.532 4.883 4.350 0.001 0.000 0.286 190 T C -0.665 173.754 174.700 -0.467 0.000 1.025 190 T CA -0.637 61.503 62.100 0.067 0.000 1.039 190 T CB 1.849 70.829 68.868 0.186 0.000 1.068 190 T HN 0.716 nan 8.240 nan 0.000 0.497 191 H N 1.141 119.594 119.070 -1.029 0.000 2.547 191 H HA 0.323 4.881 4.556 0.003 0.000 0.342 191 H C -1.162 173.575 175.328 -0.984 0.000 1.048 191 H CA -0.540 54.786 56.048 -1.204 0.000 1.204 191 H CB 0.936 29.514 29.762 -1.973 0.000 1.493 191 H HN 0.737 nan 8.280 nan 0.000 0.511 192 H N 4.780 123.597 119.070 -0.422 0.000 2.658 192 H HA 0.184 4.741 4.556 0.001 0.000 0.337 192 H C 0.044 175.217 175.328 -0.258 0.000 1.009 192 H CA -0.827 55.084 56.048 -0.228 0.000 1.231 192 H CB 1.685 31.327 29.762 -0.201 0.000 1.508 192 H HN 0.585 nan 8.280 nan 0.000 0.517 193 R N 2.402 122.888 120.500 -0.023 0.000 2.401 193 R HA 0.337 4.678 4.340 0.001 0.000 0.299 193 R C -0.259 176.014 176.300 -0.044 0.000 1.064 193 R CA -0.454 55.620 56.100 -0.044 0.000 1.000 193 R CB 1.083 31.394 30.300 0.018 0.000 0.973 193 R HN 0.413 nan 8.270 nan 0.000 0.438 194 R N 3.440 123.895 120.500 -0.076 0.000 2.532 194 R HA 0.163 4.503 4.340 0.001 0.000 0.272 194 R C -1.755 174.518 176.300 -0.045 0.000 1.032 194 R CA -2.072 53.987 56.100 -0.068 0.000 1.089 194 R CB 0.833 31.078 30.300 -0.092 0.000 1.098 194 R HN 0.509 nan 8.270 nan 0.000 0.526 195 P HA -0.106 nan 4.420 nan 0.000 0.220 195 P C 0.237 177.520 177.300 -0.028 0.000 1.148 195 P CA 1.091 64.174 63.100 -0.027 0.000 0.803 195 P CB 0.329 32.013 31.700 -0.026 0.000 0.782 196 E N -1.504 118.674 120.200 -0.037 0.000 2.418 196 E HA 0.082 4.433 4.350 0.001 0.000 0.197 196 E C 1.649 178.228 176.600 -0.035 0.000 1.026 196 E CA 1.113 57.492 56.400 -0.036 0.000 0.862 196 E CB -0.749 28.925 29.700 -0.044 0.000 0.799 196 E HN 0.249 nan 8.360 nan 0.000 0.518 197 G N 0.628 109.406 108.800 -0.038 0.000 2.259 197 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 197 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 197 G C 0.105 174.977 174.900 -0.047 0.000 1.001 197 G CA 0.157 45.238 45.100 -0.032 0.000 0.627 197 G HN 0.424 nan 8.290 nan 0.000 0.501 198 D N 0.177 120.535 120.400 -0.070 0.000 2.478 198 D HA 0.643 5.284 4.640 0.001 0.000 0.274 198 D C 0.337 176.542 176.300 -0.157 0.000 1.234 198 D CA -0.631 53.307 54.000 -0.103 0.000 1.069 198 D CB 0.670 41.403 40.800 -0.111 0.000 1.113 198 D HN 0.432 nan 8.370 nan 0.000 0.571 199 V N -1.211 118.561 119.914 -0.238 0.000 2.769 199 V HA 0.517 4.638 4.120 0.001 0.000 0.312 199 V C -0.377 175.464 176.094 -0.422 0.000 1.061 199 V CA -0.623 61.447 62.300 -0.383 0.000 0.931 199 V CB 2.078 33.582 31.823 -0.532 0.000 1.010 199 V HN 0.664 nan 8.190 nan 0.000 0.433 200 T N 5.516 119.805 114.554 -0.442 0.000 2.791 200 T HA 0.581 4.932 4.350 0.001 0.000 0.288 200 T C -0.576 173.852 174.700 -0.453 0.000 0.999 200 T CA -0.234 61.638 62.100 -0.381 0.000 0.952 200 T CB 0.592 69.326 68.868 -0.223 0.000 0.938 200 T HN 0.322 nan 8.240 nan 0.000 0.444 201 L N 3.626 124.515 121.223 -0.557 0.000 2.295 201 L HA 0.634 4.975 4.340 0.001 0.000 0.285 201 L C 0.334 177.024 176.870 -0.301 0.000 1.035 201 L CA -0.829 53.700 54.840 -0.518 0.000 0.806 201 L CB 1.473 43.052 42.059 -0.799 0.000 1.214 201 L HN 0.395 nan 8.230 nan 0.000 0.426 202 R N 2.689 123.170 120.500 -0.032 0.000 2.476 202 R HA 0.392 4.732 4.340 0.001 0.000 0.305 202 R C -1.301 175.100 176.300 0.169 0.000 0.965 202 R CA -0.431 55.639 56.100 -0.050 0.000 0.867 202 R CB 1.590 31.657 30.300 -0.389 0.000 1.176 202 R HN 0.705 nan 8.270 nan 0.000 0.447 203 c N 6.610 125.397 118.600 0.312 0.000 2.285 203 c HA 0.535 5.105 4.570 0.001 0.000 0.335 203 c C -0.910 173.201 174.090 0.034 0.000 1.267 203 c CA -0.589 55.827 56.329 0.144 0.000 1.762 203 c CB -0.684 41.725 42.510 -0.168 0.000 2.365 203 c HN 0.872 nan 8.230 nan 0.000 0.527 204 W N 4.390 125.631 121.300 -0.098 0.000 2.520 204 W HA 0.617 5.283 4.660 0.009 0.000 0.323 204 W C -0.010 176.542 176.519 0.057 0.000 1.062 204 W CA -0.415 56.909 57.345 -0.034 0.000 1.215 204 W CB 1.355 30.623 29.460 -0.319 0.000 1.340 204 W HN 0.899 nan 8.180 nan 0.000 0.516 205 A N 4.491 127.580 122.820 0.447 0.000 2.335 205 A HA 0.912 5.232 4.320 0.001 0.000 0.304 205 A C -1.350 176.568 177.584 0.557 0.000 1.118 205 A CA -0.620 51.645 52.037 0.380 0.000 0.757 205 A CB 0.607 19.722 19.000 0.191 0.000 1.188 205 A HN 0.678 nan 8.150 nan 0.000 0.460 206 L N 1.088 122.591 121.223 0.467 0.000 2.350 206 L HA 0.771 5.112 4.340 0.001 0.000 0.260 206 L C 1.115 178.146 176.870 0.269 0.000 1.015 206 L CA -0.525 54.531 54.840 0.359 0.000 0.821 206 L CB 1.929 44.150 42.059 0.271 0.000 1.370 206 L HN 1.229 nan 8.230 nan 0.000 0.416 207 G N 1.325 110.192 108.800 0.112 0.000 2.283 207 G HA2 -0.302 3.659 3.960 0.001 0.000 0.280 207 G HA3 -0.302 3.659 3.960 0.001 0.000 0.280 207 G C -0.262 174.718 174.900 0.134 0.000 1.029 207 G CA 0.810 45.952 45.100 0.069 0.000 0.840 207 G HN 0.597 nan 8.290 nan 0.000 0.505 208 F N -1.570 118.456 119.950 0.127 0.000 2.403 208 F HA 0.862 5.388 4.527 -0.001 0.000 0.326 208 F C -0.226 175.778 175.800 0.340 0.000 1.081 208 F CA -2.722 55.321 58.000 0.070 0.000 1.041 208 F CB 1.181 40.019 39.000 -0.270 0.000 1.234 208 F HN 0.198 nan 8.300 nan 0.000 0.503 209 Y N 2.847 123.438 120.300 0.486 0.000 2.436 209 Y HA 0.450 5.002 4.550 0.004 0.000 0.327 209 Y C -2.982 173.197 175.900 0.465 0.000 1.138 209 Y CA -2.502 55.882 58.100 0.473 0.000 1.042 209 Y CB 2.133 40.787 38.460 0.324 0.000 1.302 209 Y HN 0.561 nan 8.280 nan 0.000 0.439 210 P HA 0.170 nan 4.420 nan 0.000 0.277 210 P C 0.039 177.174 177.300 -0.275 0.000 1.276 210 P CA 0.593 63.240 63.100 -0.756 0.000 0.788 210 P CB 1.008 32.322 31.700 -0.643 0.000 1.114 211 A N -0.251 122.060 122.820 -0.848 0.000 1.978 211 A HA -0.160 4.161 4.320 0.001 0.000 0.220 211 A C 1.044 178.561 177.584 -0.110 0.000 1.170 211 A CA 1.422 52.963 52.037 -0.827 0.000 0.636 211 A CB -1.620 16.577 19.000 -1.340 0.000 0.810 211 A HN 0.634 nan 8.150 nan 0.000 0.448 212 D N -0.512 119.778 120.400 -0.184 0.000 2.502 212 D HA 0.288 4.929 4.640 0.001 0.000 0.249 212 D C -0.398 175.851 176.300 -0.084 0.000 1.188 212 D CA 0.721 54.640 54.000 -0.136 0.000 0.890 212 D CB -0.039 40.647 40.800 -0.190 0.000 1.140 212 D HN 0.336 nan 8.370 nan 0.000 0.505 213 I N 1.980 122.498 120.570 -0.087 0.000 2.918 213 I HA 0.354 4.525 4.170 0.001 0.000 0.301 213 I C -1.338 174.709 176.117 -0.115 0.000 1.312 213 I CA -0.432 60.786 61.300 -0.137 0.000 1.007 213 I CB 2.236 39.996 38.000 -0.399 0.000 1.281 213 I HN 0.248 nan 8.210 nan 0.000 0.440 214 T N 6.745 121.235 114.554 -0.108 0.000 2.864 214 T HA 0.550 4.901 4.350 0.001 0.000 0.299 214 T C -0.769 173.888 174.700 -0.072 0.000 1.011 214 T CA -0.372 61.683 62.100 -0.075 0.000 0.975 214 T CB 0.842 69.677 68.868 -0.056 0.000 0.962 214 T HN 0.273 nan 8.240 nan 0.000 0.448 215 L N 3.827 125.012 121.223 -0.063 0.000 2.341 215 L HA 0.821 5.162 4.340 0.001 0.000 0.278 215 L C 0.227 177.078 176.870 -0.032 0.000 1.005 215 L CA -0.715 54.084 54.840 -0.069 0.000 0.818 215 L CB 1.992 44.011 42.059 -0.066 0.000 1.259 215 L HN 0.797 nan 8.230 nan 0.000 0.418 216 T N -2.218 112.307 114.554 -0.048 0.000 2.889 216 T HA 0.498 4.849 4.350 0.001 0.000 0.315 216 T C -1.515 173.193 174.700 0.014 0.000 1.291 216 T CA -0.788 61.337 62.100 0.041 0.000 1.028 216 T CB 1.187 70.097 68.868 0.070 0.000 1.235 216 T HN 0.362 nan 8.240 nan 0.000 0.491 217 W N 1.089 122.478 121.300 0.149 0.000 2.520 217 W HA 0.633 5.289 4.660 -0.005 0.000 0.323 217 W C 0.307 176.954 176.519 0.214 0.000 1.062 217 W CA -0.484 56.973 57.345 0.187 0.000 1.215 217 W CB 1.780 31.336 29.460 0.161 0.000 1.340 217 W HN 0.680 nan 8.180 nan 0.000 0.516 218 Q N 2.254 122.361 119.800 0.511 0.000 2.348 218 Q HA 0.689 5.029 4.340 0.001 0.000 0.271 218 Q C -1.584 174.562 176.000 0.244 0.000 1.067 218 Q CA -1.406 54.594 55.803 0.328 0.000 0.839 218 Q CB 2.712 31.639 28.738 0.314 0.000 1.354 218 Q HN 0.390 nan 8.270 nan 0.000 0.447 219 L N 2.806 124.072 121.223 0.072 0.000 2.491 219 L HA 0.384 4.725 4.340 0.001 0.000 0.267 219 L C -1.130 175.689 176.870 -0.086 0.000 0.971 219 L CA -0.069 54.681 54.840 -0.151 0.000 0.857 219 L CB 1.241 43.136 42.059 -0.273 0.000 1.226 219 L HN 0.654 nan 8.230 nan 0.000 0.408 220 N N 4.108 122.762 118.700 -0.077 0.000 2.727 220 N HA -0.217 4.524 4.740 0.001 0.000 0.249 220 N C 1.017 176.520 175.510 -0.013 0.000 1.048 220 N CA 1.274 54.300 53.050 -0.039 0.000 0.714 220 N CB -0.982 37.474 38.487 -0.052 0.000 0.959 220 N HN 1.309 nan 8.380 nan 0.000 0.544 221 G N -0.159 108.646 108.800 0.009 0.000 2.200 221 G HA2 -0.391 3.570 3.960 0.001 0.000 0.267 221 G HA3 -0.391 3.570 3.960 0.001 0.000 0.267 221 G C 0.632 175.528 174.900 -0.007 0.000 0.993 221 G CA 1.096 46.197 45.100 0.001 0.000 0.701 221 G HN 0.667 nan 8.290 nan 0.000 0.524 222 E N 0.102 120.306 120.200 0.007 0.000 2.318 222 E HA 0.180 4.530 4.350 0.001 0.000 0.193 222 E C 0.650 177.266 176.600 0.027 0.000 0.998 222 E CA 0.424 56.831 56.400 0.011 0.000 0.859 222 E CB 0.007 29.715 29.700 0.013 0.000 0.812 222 E HN 0.567 nan 8.360 nan 0.000 0.492 223 E N 0.044 120.278 120.200 0.056 0.000 7.199 223 E HA -0.167 4.184 4.350 0.001 0.000 0.263 223 E C -0.816 175.846 176.600 0.103 0.000 1.009 223 E CA 0.056 56.508 56.400 0.086 0.000 1.473 223 E CB -0.404 29.314 29.700 0.031 0.000 0.927 223 E HN 0.300 nan 8.360 nan 0.000 0.276 224 L N 4.308 125.629 121.223 0.164 0.000 2.873 224 L HA 0.079 4.420 4.340 0.001 0.000 0.236 224 L C 2.150 179.098 176.870 0.130 0.000 1.375 224 L CA 0.374 55.303 54.840 0.147 0.000 1.239 224 L CB -0.523 41.650 42.059 0.191 0.000 1.603 224 L HN 0.600 nan 8.230 nan 0.000 0.430 225 T N -0.345 114.267 114.554 0.096 0.000 2.624 225 T HA -0.308 4.043 4.350 0.001 0.000 0.268 225 T C 1.660 176.398 174.700 0.064 0.000 1.041 225 T CA 2.079 64.225 62.100 0.076 0.000 1.159 225 T CB 0.035 68.931 68.868 0.047 0.000 0.863 225 T HN 0.574 nan 8.240 nan 0.000 0.434 226 Q N -0.554 119.275 119.800 0.049 0.000 2.311 226 Q HA 0.015 4.356 4.340 0.001 0.000 0.203 226 Q C 2.141 178.163 176.000 0.036 0.000 0.954 226 Q CA 1.088 56.912 55.803 0.036 0.000 0.885 226 Q CB 0.004 28.757 28.738 0.026 0.000 0.963 226 Q HN 0.541 nan 8.270 nan 0.000 0.471 227 E N 0.416 120.644 120.200 0.046 0.000 2.435 227 E HA -0.031 4.320 4.350 0.001 0.000 0.195 227 E C 0.397 177.012 176.600 0.025 0.000 1.029 227 E CA 0.122 56.540 56.400 0.030 0.000 0.865 227 E CB 0.214 29.934 29.700 0.035 0.000 0.833 227 E HN 0.302 nan 8.360 nan 0.000 0.510 228 M N -0.535 119.104 119.600 0.064 0.000 2.288 228 M HA 0.376 4.857 4.480 0.001 0.000 0.334 228 M C -0.167 176.184 176.300 0.085 0.000 1.150 228 M CA -0.376 54.977 55.300 0.088 0.000 1.118 228 M CB 1.432 34.155 32.600 0.204 0.000 1.501 228 M HN -0.253 nan 8.290 nan 0.000 0.462 229 E N 3.410 123.684 120.200 0.123 0.000 2.151 229 E HA 0.595 4.946 4.350 0.001 0.000 0.275 229 E C -1.954 174.740 176.600 0.158 0.000 0.936 229 E CA -0.926 55.553 56.400 0.132 0.000 0.777 229 E CB 1.394 31.207 29.700 0.189 0.000 1.108 229 E HN 0.708 nan 8.360 nan 0.000 0.401 230 L N 2.352 123.524 121.223 -0.084 0.000 2.455 230 L HA 0.566 4.906 4.340 0.001 0.000 0.264 230 L C -0.652 175.899 176.870 -0.533 0.000 0.968 230 L CA -1.239 53.402 54.840 -0.332 0.000 0.827 230 L CB 0.961 42.943 42.059 -0.128 0.000 1.317 230 L HN 0.209 nan 8.230 nan 0.000 0.407 231 V N -1.412 117.935 119.914 -0.945 0.000 2.686 231 V HA 0.498 4.619 4.120 0.001 0.000 0.295 231 V C 0.495 176.360 176.094 -0.382 0.000 1.057 231 V CA -0.549 61.338 62.300 -0.687 0.000 1.012 231 V CB 1.264 32.538 31.823 -0.916 0.000 1.006 231 V HN 1.024 nan 8.190 nan 0.000 0.477 232 E N 1.781 121.845 120.200 -0.228 0.000 2.413 232 E HA 0.055 4.406 4.350 0.001 0.000 0.263 232 E C -0.078 176.469 176.600 -0.087 0.000 1.015 232 E CA -0.142 56.185 56.400 -0.122 0.000 0.916 232 E CB 0.685 30.339 29.700 -0.078 0.000 0.947 232 E HN 0.890 nan 8.360 nan 0.000 0.440 233 T N 5.161 119.707 114.554 -0.013 0.000 2.905 233 T HA 0.005 4.356 4.350 0.001 0.000 0.299 233 T C 0.199 174.963 174.700 0.107 0.000 1.024 233 T CA 0.271 62.422 62.100 0.085 0.000 1.151 233 T CB 0.061 69.019 68.868 0.150 0.000 0.987 233 T HN 0.366 nan 8.240 nan 0.000 0.535 234 R N 3.899 124.466 120.500 0.112 0.000 2.664 234 R HA 0.583 4.924 4.340 0.001 0.000 0.286 234 R C -3.049 173.259 176.300 0.013 0.000 0.967 234 R CA -2.398 53.743 56.100 0.068 0.000 0.933 234 R CB 1.098 31.418 30.300 0.033 0.000 1.146 234 R HN 0.319 nan 8.270 nan 0.000 0.468 235 P HA 0.287 nan 4.420 nan 0.000 0.279 235 P C -1.144 176.009 177.300 -0.245 0.000 1.252 235 P CA -0.398 62.519 63.100 -0.305 0.000 0.811 235 P CB 1.616 33.193 31.700 -0.205 0.000 1.035 236 A N 0.944 123.567 122.820 -0.328 0.000 2.423 236 A HA 0.623 4.944 4.320 0.001 0.000 0.304 236 A C 1.401 178.887 177.584 -0.164 0.000 1.104 236 A CA -0.198 51.722 52.037 -0.195 0.000 0.757 236 A CB 0.816 19.706 19.000 -0.183 0.000 1.313 236 A HN 0.526 nan 8.150 nan 0.000 0.423 237 G N 0.183 108.922 108.800 -0.102 0.000 2.450 237 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 237 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 237 G C 0.585 175.437 174.900 -0.080 0.000 1.130 237 G CA 1.543 46.595 45.100 -0.080 0.000 0.760 237 G HN 0.900 nan 8.290 nan 0.000 0.557 238 D N -1.069 119.279 120.400 -0.087 0.000 2.336 238 D HA 0.270 4.911 4.640 0.001 0.000 0.229 238 D C 1.727 177.975 176.300 -0.087 0.000 1.061 238 D CA 0.691 54.648 54.000 -0.073 0.000 0.875 238 D CB -0.394 40.372 40.800 -0.057 0.000 0.904 238 D HN 0.447 nan 8.370 nan 0.000 0.525 239 G N -0.160 108.560 108.800 -0.133 0.000 2.225 239 G HA2 -0.322 3.639 3.960 0.001 0.000 0.254 239 G HA3 -0.322 3.639 3.960 0.001 0.000 0.254 239 G C 0.705 175.514 174.900 -0.151 0.000 0.988 239 G CA 0.683 45.711 45.100 -0.119 0.000 0.625 239 G HN 0.803 nan 8.290 nan 0.000 0.527 240 T N -1.248 113.213 114.554 -0.154 0.000 2.729 240 T HA 0.689 5.040 4.350 0.001 0.000 0.298 240 T C 0.187 174.560 174.700 -0.546 0.000 1.013 240 T CA 0.129 62.198 62.100 -0.052 0.000 0.957 240 T CB 1.227 70.079 68.868 -0.027 0.000 1.130 240 T HN 0.549 nan 8.240 nan 0.000 0.526 241 F N -0.615 119.049 119.950 -0.477 0.000 2.640 241 F HA 0.656 5.184 4.527 0.002 0.000 0.324 241 F C 0.145 175.388 175.800 -0.930 0.000 1.077 241 F CA -1.087 56.509 58.000 -0.673 0.000 0.965 241 F CB 2.311 40.890 39.000 -0.702 0.000 1.351 241 F HN 0.717 nan 8.300 nan 0.000 0.487 242 Q N 1.686 121.349 119.800 -0.227 0.000 2.379 242 Q HA 0.579 4.920 4.340 0.001 0.000 0.278 242 Q C -1.775 174.410 176.000 0.309 0.000 1.068 242 Q CA -0.853 55.016 55.803 0.110 0.000 0.816 242 Q CB 3.242 32.083 28.738 0.171 0.000 1.387 242 Q HN 0.761 nan 8.270 nan 0.000 0.413 243 K N 2.634 123.304 120.400 0.451 0.000 2.587 243 K HA 0.477 4.798 4.320 0.001 0.000 0.276 243 K C -2.029 174.702 176.600 0.220 0.000 0.956 243 K CA -0.563 55.861 56.287 0.229 0.000 0.857 243 K CB 1.540 34.191 32.500 0.253 0.000 1.431 243 K HN 0.744 nan 8.250 nan 0.000 0.420 244 W N 0.758 122.015 121.300 -0.071 0.000 3.075 244 W HA 0.817 5.482 4.660 0.008 0.000 0.334 244 W C -2.058 174.361 176.519 -0.167 0.000 1.243 244 W CA -1.095 56.099 57.345 -0.252 0.000 1.170 244 W CB 1.364 30.337 29.460 -0.812 0.000 1.452 244 W HN 0.702 nan 8.180 nan 0.000 0.572 245 A N 2.039 125.178 122.820 0.533 0.000 2.455 245 A HA 0.714 5.034 4.320 0.001 0.000 0.300 245 A C -0.813 177.156 177.584 0.642 0.000 1.040 245 A CA -0.343 52.020 52.037 0.544 0.000 0.697 245 A CB 1.658 20.852 19.000 0.322 0.000 1.265 245 A HN 0.990 nan 8.150 nan 0.000 0.407 246 S N 0.237 116.225 115.700 0.480 0.000 2.634 246 S HA 0.900 5.371 4.470 0.001 0.000 0.296 246 S C -0.581 173.936 174.600 -0.139 0.000 1.104 246 S CA -0.130 58.115 58.200 0.076 0.000 0.920 246 S CB 1.516 64.622 63.200 -0.157 0.000 1.111 246 S HN 2.186 nan 8.310 nan 0.000 0.493 247 V N -1.233 118.395 119.914 -0.476 0.000 2.817 247 V HA 0.786 4.907 4.120 0.001 0.000 0.303 247 V C -0.420 175.359 176.094 -0.525 0.000 1.151 247 V CA -0.814 61.192 62.300 -0.491 0.000 0.929 247 V CB 0.971 32.386 31.823 -0.680 0.000 1.030 247 V HN 1.349 nan 8.190 nan 0.000 0.427 248 V N 6.510 126.206 119.914 -0.364 0.000 2.368 248 V HA 0.762 4.883 4.120 0.001 0.000 0.266 248 V C 0.150 176.019 176.094 -0.375 0.000 1.045 248 V CA 0.506 62.602 62.300 -0.340 0.000 0.899 248 V CB 0.939 32.633 31.823 -0.215 0.000 1.006 248 V HN 1.803 nan 8.190 nan 0.000 0.470 249 V N 4.650 124.272 119.914 -0.488 0.000 2.994 249 V HA 0.808 4.928 4.120 0.001 0.000 0.318 249 V C -2.734 173.195 176.094 -0.276 0.000 1.085 249 V CA -2.818 59.185 62.300 -0.494 0.000 0.998 249 V CB 1.599 32.839 31.823 -0.972 0.000 1.063 249 V HN 0.716 nan 8.190 nan 0.000 0.447 250 P HA 0.261 nan 4.420 nan 0.000 0.276 250 P C -0.598 176.677 177.300 -0.041 0.000 1.235 250 P CA -0.283 62.783 63.100 -0.057 0.000 0.772 250 P CB 0.491 32.199 31.700 0.013 0.000 0.871 251 L N 3.981 125.182 121.223 -0.036 0.000 2.534 251 L HA 0.279 4.620 4.340 0.001 0.000 0.271 251 L C 1.351 178.250 176.870 0.048 0.000 1.178 251 L CA 1.684 56.528 54.840 0.007 0.000 0.907 251 L CB -1.270 40.796 42.059 0.012 0.000 1.164 251 L HN 0.799 nan 8.230 nan 0.000 0.482 252 G N 3.676 112.528 108.800 0.086 0.000 2.231 252 G HA2 -0.200 3.761 3.960 0.001 0.000 0.206 252 G HA3 -0.200 3.761 3.960 0.001 0.000 0.206 252 G C 0.833 175.802 174.900 0.115 0.000 0.996 252 G CA 0.137 45.295 45.100 0.096 0.000 0.645 252 G HN 0.521 nan 8.290 nan 0.000 0.498 253 K N 0.317 120.795 120.400 0.131 0.000 2.387 253 K HA 0.301 4.622 4.320 0.001 0.000 0.203 253 K C 1.597 178.374 176.600 0.295 0.000 1.030 253 K CA 0.445 56.848 56.287 0.194 0.000 1.099 253 K CB 0.699 33.334 32.500 0.225 0.000 0.863 253 K HN 0.383 nan 8.250 nan 0.000 0.529 254 E N 1.422 121.760 120.200 0.230 0.000 2.065 254 E HA -0.204 4.147 4.350 0.001 0.000 0.201 254 E C 1.701 178.530 176.600 0.382 0.000 1.016 254 E CA 1.385 57.942 56.400 0.261 0.000 0.818 254 E CB -0.021 29.857 29.700 0.296 0.000 0.749 254 E HN 0.122 nan 8.360 nan 0.000 0.453 255 Q N 0.233 120.222 119.800 0.316 0.000 2.368 255 Q HA -0.161 4.179 4.340 0.001 0.000 0.210 255 Q C 1.756 177.890 176.000 0.222 0.000 0.982 255 Q CA 0.944 56.902 55.803 0.260 0.000 0.884 255 Q CB -0.170 28.674 28.738 0.176 0.000 0.933 255 Q HN 0.264 nan 8.270 nan 0.000 0.460 256 K N -0.494 120.038 120.400 0.220 0.000 2.432 256 K HA -0.048 4.273 4.320 0.001 0.000 0.196 256 K C -0.418 176.153 176.600 -0.049 0.000 1.038 256 K CA 0.217 56.533 56.287 0.049 0.000 0.986 256 K CB 0.324 32.794 32.500 -0.050 0.000 0.782 256 K HN 0.009 nan 8.250 nan 0.000 0.485 257 Y N 0.262 120.666 120.300 0.174 0.000 2.360 257 Y HA 0.225 4.774 4.550 -0.001 0.000 0.337 257 Y C 0.136 176.281 175.900 0.409 0.000 1.039 257 Y CA -0.908 57.356 58.100 0.273 0.000 1.109 257 Y CB 1.888 40.458 38.460 0.182 0.000 1.201 257 Y HN -0.106 nan 8.280 nan 0.000 0.458 258 T N -0.962 113.900 114.554 0.513 0.000 2.876 258 T HA 0.463 4.814 4.350 0.001 0.000 0.289 258 T C -0.967 173.618 174.700 -0.191 0.000 1.014 258 T CA -0.851 61.350 62.100 0.169 0.000 0.986 258 T CB 1.232 70.081 68.868 -0.032 0.000 1.021 258 T HN 0.786 nan 8.240 nan 0.000 0.458 259 c N 4.197 122.378 118.600 -0.698 0.000 2.307 259 c HA 0.538 5.109 4.570 0.001 0.000 0.340 259 c C -0.279 173.359 174.090 -0.752 0.000 1.275 259 c CA -0.419 55.285 56.329 -1.041 0.000 1.811 259 c CB -1.024 40.731 42.510 -1.259 0.000 2.372 259 c HN 0.973 nan 8.230 nan 0.000 0.531 260 H N 4.866 123.754 119.070 -0.303 0.000 2.551 260 H HA 0.416 4.972 4.556 0.000 0.000 0.321 260 H C -0.620 174.616 175.328 -0.155 0.000 1.028 260 H CA -0.180 55.769 56.048 -0.165 0.000 1.215 260 H CB 1.537 31.240 29.762 -0.098 0.000 1.414 260 H HN 0.507 nan 8.280 nan 0.000 0.480 261 V N 3.752 123.631 119.914 -0.059 0.000 2.370 261 V HA 0.150 4.271 4.120 0.001 0.000 0.283 261 V C 0.208 176.285 176.094 -0.028 0.000 1.023 261 V CA -0.628 61.632 62.300 -0.067 0.000 0.857 261 V CB 1.785 33.554 31.823 -0.089 0.000 0.985 261 V HN 0.657 nan 8.190 nan 0.000 0.443 262 E N 3.448 123.628 120.200 -0.033 0.000 2.191 262 E HA 0.568 4.919 4.350 0.001 0.000 0.263 262 E C -1.008 175.593 176.600 0.002 0.000 0.881 262 E CA -0.374 56.017 56.400 -0.015 0.000 0.757 262 E CB 0.933 30.616 29.700 -0.029 0.000 1.147 262 E HN 0.782 nan 8.360 nan 0.000 0.414 263 H N 3.089 122.096 119.070 -0.105 0.000 3.085 263 H HA 0.133 4.688 4.556 -0.000 0.000 0.356 263 H C 0.004 175.296 175.328 -0.061 0.000 1.178 263 H CA -0.280 55.695 56.048 -0.121 0.000 1.214 263 H CB 1.403 31.053 29.762 -0.186 0.000 1.881 263 H HN 0.683 nan 8.280 nan 0.000 0.538 264 E N 2.279 122.142 120.200 -0.563 0.000 2.130 264 E HA -0.147 4.203 4.350 0.001 0.000 0.196 264 E C 1.667 178.246 176.600 -0.035 0.000 0.998 264 E CA 1.327 57.555 56.400 -0.286 0.000 0.806 264 E CB -0.014 29.482 29.700 -0.341 0.000 0.738 264 E HN 0.707 nan 8.360 nan 0.000 0.459 265 G N 1.139 110.068 108.800 0.215 0.000 2.679 265 G HA2 -0.021 3.940 3.960 0.001 0.000 0.212 265 G HA3 -0.021 3.940 3.960 0.001 0.000 0.212 265 G C 0.586 175.610 174.900 0.206 0.000 1.137 265 G CA -0.123 45.157 45.100 0.299 0.000 0.787 265 G HN 0.021 nan 8.290 nan 0.000 0.534 266 L N 0.872 122.209 121.223 0.189 0.000 2.281 266 L HA 0.232 4.573 4.340 0.001 0.000 0.285 266 L C -1.120 175.787 176.870 0.062 0.000 1.074 266 L CA -1.647 53.255 54.840 0.104 0.000 0.817 266 L CB 1.834 43.944 42.059 0.085 0.000 1.168 266 L HN -0.035 nan 8.230 nan 0.000 0.434 267 P HA -0.080 nan 4.420 nan 0.000 0.215 267 P C -0.138 177.178 177.300 0.027 0.000 1.157 267 P CA 1.019 64.140 63.100 0.035 0.000 0.863 267 P CB 0.354 32.074 31.700 0.033 0.000 0.787 268 E N -0.923 119.294 120.200 0.028 0.000 2.293 268 E HA 0.334 4.685 4.350 0.001 0.000 0.270 268 E C -2.623 173.991 176.600 0.024 0.000 0.879 268 E CA -2.976 53.438 56.400 0.022 0.000 0.756 268 E CB 1.338 31.050 29.700 0.020 0.000 1.208 268 E HN -0.075 nan 8.360 nan 0.000 0.428 269 P HA 0.099 nan 4.420 nan 0.000 0.269 269 P C -0.578 176.734 177.300 0.020 0.000 1.209 269 P CA -0.021 63.093 63.100 0.023 0.000 0.776 269 P CB 0.670 32.387 31.700 0.028 0.000 0.876 270 L N 1.703 122.928 121.223 0.004 0.000 2.379 270 L HA 0.512 4.853 4.340 0.001 0.000 0.269 270 L C 0.595 177.429 176.870 -0.060 0.000 1.084 270 L CA -0.258 54.570 54.840 -0.020 0.000 0.802 270 L CB 1.030 43.071 42.059 -0.030 0.000 1.175 270 L HN 0.344 nan 8.230 nan 0.000 0.448 271 T N 2.793 117.290 114.554 -0.093 0.000 3.050 271 T HA 0.582 4.933 4.350 0.001 0.000 0.310 271 T C -0.708 173.897 174.700 -0.159 0.000 0.978 271 T CA -0.468 61.506 62.100 -0.210 0.000 1.013 271 T CB 1.185 69.983 68.868 -0.116 0.000 1.000 271 T HN 0.094 nan 8.240 nan 0.000 0.447 272 L N 2.344 123.442 121.223 -0.208 0.000 2.333 272 L HA 0.729 5.070 4.340 0.001 0.000 0.269 272 L C 0.453 177.314 176.870 -0.016 0.000 1.010 272 L CA -0.745 54.044 54.840 -0.085 0.000 0.818 272 L CB 1.520 43.546 42.059 -0.055 0.000 1.306 272 L HN 0.390 nan 8.230 nan 0.000 0.430 273 R N -0.439 120.123 120.500 0.104 0.000 2.912 273 R HA 0.216 4.557 4.340 0.001 0.000 0.262 273 R C 0.339 176.849 176.300 0.351 0.000 1.057 273 R CA -0.723 55.518 56.100 0.236 0.000 0.981 273 R CB 1.713 32.119 30.300 0.176 0.000 1.201 273 R HN 0.823 nan 8.270 nan 0.000 0.484 274 W N 1.856 123.276 121.300 0.200 0.000 2.289 274 W HA -0.194 4.467 4.660 0.003 0.000 0.328 274 W C 0.589 177.172 176.519 0.107 0.000 1.241 274 W CA 1.826 59.277 57.345 0.177 0.000 1.221 274 W CB -0.300 29.270 29.460 0.183 0.000 1.175 274 W HN 0.829 nan 8.180 nan 0.000 0.457 275 G N 0.000 108.629 108.800 -0.286 0.000 5.446 275 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 275 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 275 G CA 0.000 44.810 45.100 -0.484 0.000 0.502 275 G HN 0.000 nan 8.290 nan 0.000 0.925