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 3isa_1_F DATA FIRST_RESID 4 DATA SEQUENCE LSASLPLAIE RRPAAWTFTL SRPEKRNALS AELVEALIDG VDAAHREQVP DATA SEQUENCE LLVFAGAGRN FSAGFDFTDY ETQSEGDLLL RMVRIEMLLQ RVAGSPSLTL DATA SEQUENCE ALAHGRNFGA GVDLFAACKW RYCTPEAGFR MPGLKFGLVL GTRRFRDIVG DATA SEQUENCE ADQALSILGS ARAFDADEAR RIGFVRDCAA QAQWPALIDA AAEAATALDP DATA SEQUENCE ATRATLHRVL RDDHDDADLA ALARSAAQPG FKARIRDYLA QP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.870 176.870 -0.001 0.000 1.165 4 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 4 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 5 S N 1.601 117.301 115.700 -0.000 0.000 2.447 5 S HA -0.017 4.453 4.470 -0.001 0.000 0.233 5 S C 1.613 176.212 174.600 -0.001 0.000 1.006 5 S CA 1.202 59.403 58.200 0.001 0.000 0.957 5 S CB 0.072 63.272 63.200 0.001 0.000 0.773 5 S HN 0.752 nan 8.310 nan 0.000 0.507 6 A N 0.869 123.688 122.820 -0.002 0.000 2.169 6 A HA 0.266 4.585 4.320 -0.001 0.000 0.212 6 A C 1.241 178.823 177.584 -0.003 0.000 1.153 6 A CA 0.122 52.157 52.037 -0.003 0.000 0.756 6 A CB -0.040 18.959 19.000 -0.003 0.000 0.813 6 A HN 0.345 nan 8.150 nan 0.000 0.471 7 S N -1.030 114.668 115.700 -0.002 0.000 2.617 7 S HA 0.485 4.954 4.470 -0.001 0.000 0.269 7 S C -0.462 174.137 174.600 -0.001 0.000 1.292 7 S CA -0.185 58.014 58.200 -0.002 0.000 1.010 7 S CB 1.201 64.401 63.200 -0.001 0.000 0.944 7 S HN 0.379 nan 8.310 nan 0.000 0.536 8 L N 4.193 125.416 121.223 -0.000 0.000 2.457 8 L HA 0.413 4.752 4.340 -0.001 0.000 0.252 8 L C -1.875 175.000 176.870 0.008 0.000 1.132 8 L CA -1.512 53.329 54.840 0.001 0.000 0.938 8 L CB 1.184 43.240 42.059 -0.006 0.000 1.246 8 L HN 0.384 nan 8.230 nan 0.000 0.476 9 P HA -0.046 nan 4.420 nan 0.000 0.229 9 P C -0.038 177.279 177.300 0.028 0.000 1.160 9 P CA 0.450 63.559 63.100 0.014 0.000 0.777 9 P CB 0.494 32.199 31.700 0.008 0.000 0.814 10 L N 0.003 121.249 121.223 0.039 0.000 2.372 10 L HA 0.688 5.027 4.340 -0.001 0.000 0.274 10 L C -0.918 175.975 176.870 0.038 0.000 0.988 10 L CA -1.241 53.639 54.840 0.067 0.000 0.833 10 L CB 1.516 43.644 42.059 0.115 0.000 1.236 10 L HN -0.163 nan 8.230 nan 0.000 0.410 11 A N 6.232 129.065 122.820 0.022 0.000 2.309 11 A HA 0.776 5.095 4.320 -0.001 0.000 0.298 11 A C -0.566 176.965 177.584 -0.089 0.000 1.165 11 A CA -0.338 51.680 52.037 -0.033 0.000 0.821 11 A CB 0.234 19.217 19.000 -0.028 0.000 1.102 11 A HN 0.691 nan 8.150 nan 0.000 0.500 12 I N 1.905 122.363 120.570 -0.188 0.000 2.410 12 I HA 0.278 4.447 4.170 -0.001 0.000 0.286 12 I C 0.063 175.930 176.117 -0.416 0.000 1.009 12 I CA -0.170 60.897 61.300 -0.388 0.000 1.111 12 I CB 1.774 39.481 38.000 -0.489 0.000 1.262 12 I HN 0.778 nan 8.210 nan 0.000 0.443 13 E N 7.469 127.423 120.200 -0.409 0.000 2.134 13 E HA 0.411 4.760 4.350 -0.001 0.000 0.278 13 E C -0.869 175.450 176.600 -0.468 0.000 0.959 13 E CA -0.742 55.453 56.400 -0.341 0.000 0.783 13 E CB 1.024 30.607 29.700 -0.194 0.000 1.095 13 E HN 0.502 nan 8.360 nan 0.000 0.399 14 R N 3.990 124.185 120.500 -0.508 0.000 2.343 14 R HA 0.460 4.799 4.340 -0.001 0.000 0.320 14 R C -0.306 175.891 176.300 -0.172 0.000 0.956 14 R CA -0.844 54.897 56.100 -0.598 0.000 0.836 14 R CB 1.291 31.068 30.300 -0.871 0.000 1.151 14 R HN 0.344 nan 8.270 nan 0.000 0.450 15 R N 2.344 122.865 120.500 0.036 0.000 2.867 15 R HA 0.307 4.646 4.340 -0.001 0.000 0.268 15 R C -1.953 174.430 176.300 0.139 0.000 1.014 15 R CA -2.375 53.763 56.100 0.063 0.000 0.946 15 R CB 0.901 31.217 30.300 0.027 0.000 1.208 15 R HN 0.293 nan 8.270 nan 0.000 0.477 16 P HA -0.104 nan 4.420 nan 0.000 0.216 16 P C 0.721 178.047 177.300 0.043 0.000 1.153 16 P CA 1.609 64.749 63.100 0.067 0.000 0.858 16 P CB 0.320 32.040 31.700 0.032 0.000 0.789 17 A N -2.066 120.771 122.820 0.028 0.000 2.195 17 A HA 0.561 4.881 4.320 -0.001 0.000 0.210 17 A C 0.986 178.565 177.584 -0.009 0.000 1.165 17 A CA 0.744 52.777 52.037 -0.007 0.000 0.806 17 A CB -0.105 18.885 19.000 -0.018 0.000 0.847 17 A HN 0.228 nan 8.150 nan 0.000 0.482 18 A N -1.351 121.501 122.820 0.053 0.000 2.540 18 A HA 0.543 4.863 4.320 -0.001 0.000 0.297 18 A C -1.928 175.802 177.584 0.243 0.000 1.056 18 A CA -0.394 51.685 52.037 0.070 0.000 0.700 18 A CB 0.585 19.595 19.000 0.015 0.000 1.280 18 A HN 0.258 nan 8.150 nan 0.000 0.398 19 W N 1.231 122.441 121.300 -0.150 0.000 2.478 19 W HA 0.645 5.305 4.660 -0.001 0.000 0.318 19 W C -0.222 176.081 176.519 -0.359 0.000 1.062 19 W CA -0.590 56.577 57.345 -0.297 0.000 1.210 19 W CB 1.955 31.168 29.460 -0.411 0.000 1.325 19 W HN 0.565 nan 8.180 nan 0.000 0.496 20 T N 4.484 118.913 114.554 -0.209 0.000 2.758 20 T HA 0.422 4.771 4.350 -0.001 0.000 0.285 20 T C -0.830 173.653 174.700 -0.362 0.000 0.981 20 T CA -0.376 61.607 62.100 -0.194 0.000 0.965 20 T CB 0.132 68.951 68.868 -0.082 0.000 0.927 20 T HN -0.043 nan 8.240 nan 0.000 0.448 21 F N 2.445 122.292 119.950 -0.172 0.000 2.350 21 F HA 0.321 4.847 4.527 -0.001 0.000 0.365 21 F C 1.063 176.854 175.800 -0.016 0.000 1.122 21 F CA -0.739 57.190 58.000 -0.118 0.000 1.139 21 F CB 0.839 39.692 39.000 -0.244 0.000 1.220 21 F HN 0.347 nan 8.300 nan 0.000 0.499 22 T N 5.442 120.070 114.554 0.125 0.000 2.770 22 T HA 0.369 4.719 4.350 -0.001 0.000 0.297 22 T C -0.084 174.676 174.700 0.099 0.000 0.997 22 T CA -0.619 61.550 62.100 0.116 0.000 0.949 22 T CB 0.328 69.243 68.868 0.078 0.000 0.941 22 T HN 0.116 nan 8.240 nan 0.000 0.457 23 L N 3.302 124.569 121.223 0.074 0.000 2.513 23 L HA 0.164 4.503 4.340 -0.001 0.000 0.272 23 L C 0.933 177.822 176.870 0.031 0.000 1.187 23 L CA 0.739 55.593 54.840 0.023 0.000 0.895 23 L CB 0.381 42.392 42.059 -0.079 0.000 1.147 23 L HN 0.599 nan 8.230 nan 0.000 0.483 24 S N 3.962 119.680 115.700 0.030 0.000 2.474 24 S HA 0.355 4.824 4.470 -0.001 0.000 0.224 24 S C 0.237 174.850 174.600 0.022 0.000 1.209 24 S CA -0.592 57.627 58.200 0.032 0.000 1.212 24 S CB -0.046 63.171 63.200 0.030 0.000 1.137 24 S HN 0.496 nan 8.310 nan 0.000 0.446 25 R N 1.872 122.383 120.500 0.017 0.000 2.983 25 R HA 0.218 4.558 4.340 -0.001 0.000 0.300 25 R C -2.206 174.106 176.300 0.020 0.000 1.367 25 R CA -1.579 54.528 56.100 0.012 0.000 1.564 25 R CB 0.592 30.892 30.300 -0.000 0.000 1.314 25 R HN 0.199 nan 8.270 nan 0.000 0.622 26 P HA -0.117 nan 4.420 nan 0.000 0.226 26 P C 0.349 177.669 177.300 0.033 0.000 1.153 26 P CA 1.031 64.156 63.100 0.040 0.000 0.777 26 P CB 0.498 32.229 31.700 0.051 0.000 0.794 27 E N 0.012 120.226 120.200 0.024 0.000 2.435 27 E HA -0.004 4.346 4.350 -0.001 0.000 0.195 27 E C 1.146 177.757 176.600 0.018 0.000 1.029 27 E CA 0.621 57.034 56.400 0.020 0.000 0.865 27 E CB -0.059 29.650 29.700 0.015 0.000 0.833 27 E HN 0.305 nan 8.360 nan 0.000 0.510 28 K N 0.473 120.884 120.400 0.018 0.000 2.537 28 K HA 0.221 4.540 4.320 -0.001 0.000 0.206 28 K C -0.260 176.355 176.600 0.025 0.000 1.041 28 K CA -0.332 55.965 56.287 0.016 0.000 1.090 28 K CB 0.759 33.261 32.500 0.004 0.000 0.833 28 K HN 0.019 nan 8.250 nan 0.000 0.493 29 R N 1.208 121.728 120.500 0.034 0.000 3.525 29 R HA -0.176 4.163 4.340 -0.001 0.000 0.276 29 R C -0.577 175.749 176.300 0.043 0.000 1.116 29 R CA 0.474 56.604 56.100 0.049 0.000 0.745 29 R CB -1.983 28.363 30.300 0.077 0.000 1.185 29 R HN 0.313 nan 8.270 nan 0.000 0.454 30 N N -2.031 116.680 118.700 0.019 0.000 2.710 30 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 30 N C 0.101 175.608 175.510 -0.005 0.000 1.059 30 N CA 1.470 54.517 53.050 -0.004 0.000 0.720 30 N CB -0.817 37.649 38.487 -0.035 0.000 0.983 30 N HN 0.650 nan 8.380 nan 0.000 0.544 31 A N -0.005 122.816 122.820 0.002 0.000 2.445 31 A HA 0.397 4.716 4.320 -0.001 0.000 0.242 31 A C 0.861 178.404 177.584 -0.068 0.000 1.075 31 A CA -0.180 51.849 52.037 -0.014 0.000 0.777 31 A CB 0.388 19.376 19.000 -0.020 0.000 1.013 31 A HN 0.338 nan 8.150 nan 0.000 0.493 32 L N 3.232 124.394 121.223 -0.102 0.000 2.356 32 L HA 0.192 4.531 4.340 -0.001 0.000 0.282 32 L C 0.850 177.560 176.870 -0.267 0.000 1.132 32 L CA -0.363 54.399 54.840 -0.130 0.000 0.923 32 L CB -0.152 41.866 42.059 -0.069 0.000 1.278 32 L HN 0.842 nan 8.230 nan 0.000 0.436 33 S N 1.341 116.918 115.700 -0.205 0.000 2.600 33 S HA 0.329 4.798 4.470 -0.001 0.000 0.265 33 S C 1.403 175.900 174.600 -0.173 0.000 1.325 33 S CA -0.163 57.903 58.200 -0.225 0.000 1.002 33 S CB 1.653 64.775 63.200 -0.130 0.000 0.921 33 S HN 0.580 nan 8.310 nan 0.000 0.554 34 A N 0.520 123.249 122.820 -0.151 0.000 1.917 34 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 34 A C 2.152 179.714 177.584 -0.037 0.000 1.182 34 A CA 1.914 53.907 52.037 -0.073 0.000 0.633 34 A CB -1.242 17.734 19.000 -0.040 0.000 0.819 34 A HN 1.020 nan 8.150 nan 0.000 0.448 35 E N -0.687 119.491 120.200 -0.036 0.000 2.051 35 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 35 E C 1.923 178.521 176.600 -0.003 0.000 0.991 35 E CA 1.462 57.854 56.400 -0.014 0.000 0.799 35 E CB -0.229 29.463 29.700 -0.014 0.000 0.748 35 E HN 0.428 nan 8.360 nan 0.000 0.449 36 L N 0.685 121.898 121.223 -0.017 0.000 2.046 36 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 36 L C 2.296 179.174 176.870 0.014 0.000 1.077 36 L CA 1.365 56.206 54.840 0.001 0.000 0.747 36 L CB -0.588 41.462 42.059 -0.016 0.000 0.896 36 L HN 0.071 nan 8.230 nan 0.000 0.432 37 V N -0.155 119.757 119.914 -0.004 0.000 2.295 37 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 37 V C 2.662 178.773 176.094 0.028 0.000 1.049 37 V CA 1.800 64.107 62.300 0.012 0.000 1.024 37 V CB -0.697 31.129 31.823 0.005 0.000 0.648 37 V HN 0.440 nan 8.190 nan 0.000 0.447 38 E N 0.394 120.609 120.200 0.025 0.000 2.110 38 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 38 E C 2.355 178.987 176.600 0.054 0.000 0.988 38 E CA 1.512 57.933 56.400 0.035 0.000 0.804 38 E CB -0.614 29.103 29.700 0.028 0.000 0.745 38 E HN 0.579 nan 8.360 nan 0.000 0.458 39 A N 1.039 123.894 122.820 0.059 0.000 1.933 39 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 39 A C 2.398 180.062 177.584 0.132 0.000 1.175 39 A CA 1.074 53.164 52.037 0.089 0.000 0.628 39 A CB -0.672 18.376 19.000 0.079 0.000 0.814 39 A HN 0.183 nan 8.150 nan 0.000 0.444 40 L N -0.684 120.605 121.223 0.109 0.000 2.027 40 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 40 L C 2.487 179.397 176.870 0.068 0.000 1.074 40 L CA 1.251 56.151 54.840 0.099 0.000 0.745 40 L CB -0.430 41.669 42.059 0.067 0.000 0.898 40 L HN 0.376 nan 8.230 nan 0.000 0.433 41 I N -0.276 120.330 120.570 0.061 0.000 2.179 41 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 41 I C 2.098 178.266 176.117 0.085 0.000 1.088 41 I CA 1.244 62.577 61.300 0.054 0.000 1.357 41 I CB -0.395 37.629 38.000 0.041 0.000 1.051 41 I HN 0.282 nan 8.210 nan 0.000 0.409 42 D N 0.842 121.305 120.400 0.105 0.000 2.117 42 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 42 D C 2.173 178.599 176.300 0.211 0.000 0.987 42 D CA 1.645 55.723 54.000 0.130 0.000 0.829 42 D CB -0.550 40.319 40.800 0.114 0.000 0.961 42 D HN 0.409 nan 8.370 nan 0.000 0.460 43 G N 0.470 109.445 108.800 0.292 0.000 2.402 43 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.216 43 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.216 43 G C 1.873 177.118 174.900 0.576 0.000 1.162 43 G CA 0.562 45.997 45.100 0.558 0.000 0.777 43 G HN 0.225 nan 8.290 nan 0.000 0.539 44 V N 1.328 121.385 119.914 0.238 0.000 2.343 44 V HA -0.140 3.979 4.120 -0.001 0.000 0.247 44 V C 2.579 178.768 176.094 0.158 0.000 1.051 44 V CA 2.146 64.519 62.300 0.122 0.000 1.036 44 V CB -0.382 31.443 31.823 0.003 0.000 0.654 44 V HN 0.246 nan 8.190 nan 0.000 0.451 45 D N 0.489 120.971 120.400 0.137 0.000 2.097 45 D HA -0.136 4.503 4.640 -0.001 0.000 0.195 45 D C 2.242 178.616 176.300 0.125 0.000 0.989 45 D CA 1.705 55.762 54.000 0.096 0.000 0.827 45 D CB -0.417 40.417 40.800 0.057 0.000 0.966 45 D HN 0.426 nan 8.370 nan 0.000 0.456 46 A N 1.025 123.957 122.820 0.188 0.000 1.883 46 A HA -0.092 4.227 4.320 -0.001 0.000 0.217 46 A C 2.327 179.925 177.584 0.024 0.000 1.186 46 A CA 2.484 54.647 52.037 0.211 0.000 0.624 46 A CB -0.888 18.356 19.000 0.406 0.000 0.822 46 A HN 0.240 nan 8.150 nan 0.000 0.444 47 A N -1.349 121.376 122.820 -0.158 0.000 1.908 47 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 47 A C 2.156 179.565 177.584 -0.292 0.000 1.181 47 A CA 1.921 53.557 52.037 -0.669 0.000 0.627 47 A CB -0.949 17.748 19.000 -0.504 0.000 0.818 47 A HN 0.727 nan 8.150 nan 0.000 0.445 48 H N 0.179 119.156 119.070 -0.154 0.000 2.321 48 H HA -0.055 4.500 4.556 -0.001 0.000 0.300 48 H C 2.237 177.512 175.328 -0.088 0.000 1.087 48 H CA 1.924 57.915 56.048 -0.094 0.000 1.319 48 H CB -0.134 29.606 29.762 -0.037 0.000 1.379 48 H HN 0.487 nan 8.280 nan 0.000 0.501 49 R N 0.288 120.876 120.500 0.145 0.000 2.096 49 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 49 R C 1.930 178.238 176.300 0.014 0.000 1.127 49 R CA 1.521 57.676 56.100 0.091 0.000 0.968 49 R CB -0.043 30.299 30.300 0.070 0.000 0.861 49 R HN 0.541 nan 8.270 nan 0.000 0.440 50 E N 0.535 120.697 120.200 -0.064 0.000 2.479 50 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 50 E C -0.274 176.238 176.600 -0.147 0.000 1.049 50 E CA -0.144 56.203 56.400 -0.088 0.000 0.870 50 E CB 0.369 30.025 29.700 -0.072 0.000 0.944 50 E HN 0.209 nan 8.360 nan 0.000 0.492 51 Q N 0.249 119.944 119.800 -0.175 0.000 2.453 51 Q HA -0.166 4.173 4.340 -0.001 0.000 0.294 51 Q C -0.625 175.240 176.000 -0.225 0.000 1.295 51 Q CA 0.058 55.745 55.803 -0.194 0.000 0.853 51 Q CB -1.647 27.010 28.738 -0.134 0.000 1.193 51 Q HN 0.113 nan 8.270 nan 0.000 0.461 52 V N 0.648 120.358 119.914 -0.341 0.000 2.540 52 V HA -0.066 4.054 4.120 -0.001 0.000 0.297 52 V C -1.007 174.948 176.094 -0.233 0.000 1.024 52 V CA -0.254 61.820 62.300 -0.376 0.000 1.105 52 V CB 0.600 31.967 31.823 -0.761 0.000 0.938 52 V HN 0.246 nan 8.190 nan 0.000 0.482 53 P HA -0.040 nan 4.420 nan 0.000 0.216 53 P C -0.070 177.167 177.300 -0.105 0.000 1.153 53 P CA 0.783 63.812 63.100 -0.118 0.000 0.848 53 P CB 0.252 31.895 31.700 -0.094 0.000 0.787 54 L N -0.864 120.296 121.223 -0.105 0.000 2.385 54 L HA 0.410 4.749 4.340 -0.001 0.000 0.273 54 L C -1.331 175.515 176.870 -0.041 0.000 0.990 54 L CA -0.814 53.971 54.840 -0.093 0.000 0.821 54 L CB 1.243 43.228 42.059 -0.123 0.000 1.279 54 L HN -0.264 nan 8.230 nan 0.000 0.412 55 L N 5.809 127.035 121.223 0.006 0.000 2.296 55 L HA 0.659 4.998 4.340 -0.001 0.000 0.286 55 L C -0.751 176.127 176.870 0.012 0.000 1.023 55 L CA -1.003 53.875 54.840 0.064 0.000 0.812 55 L CB 1.729 43.869 42.059 0.135 0.000 1.223 55 L HN 0.308 nan 8.230 nan 0.000 0.421 56 V N 3.195 123.087 119.914 -0.036 0.000 2.435 56 V HA 0.451 4.570 4.120 -0.001 0.000 0.290 56 V C -0.462 175.593 176.094 -0.065 0.000 1.030 56 V CA -0.350 61.959 62.300 0.015 0.000 0.881 56 V CB 1.522 33.361 31.823 0.028 0.000 0.983 56 V HN 0.385 nan 8.190 nan 0.000 0.445 57 F N 2.919 123.045 119.950 0.293 0.000 2.458 57 F HA 0.850 5.376 4.527 -0.002 0.000 0.336 57 F C 0.408 176.493 175.800 0.474 0.000 1.114 57 F CA -0.326 57.904 58.000 0.384 0.000 0.987 57 F CB 2.005 41.257 39.000 0.420 0.000 1.130 57 F HN 0.634 nan 8.300 nan 0.000 0.458 58 A N 1.511 124.626 122.820 0.491 0.000 2.594 58 A HA 0.900 5.219 4.320 -0.001 0.000 0.291 58 A C -0.976 176.748 177.584 0.233 0.000 1.105 58 A CA -0.629 51.675 52.037 0.445 0.000 0.694 58 A CB 1.489 20.685 19.000 0.327 0.000 1.291 58 A HN 0.941 nan 8.150 nan 0.000 0.410 59 G N -0.289 108.711 108.800 0.335 0.000 2.566 59 G HA2 0.729 4.688 3.960 -0.001 0.000 0.311 59 G HA3 0.729 4.688 3.960 -0.001 0.000 0.311 59 G C -0.108 174.983 174.900 0.318 0.000 1.322 59 G CA 0.216 45.428 45.100 0.186 0.000 0.969 59 G HN 1.582 nan 8.290 nan 0.000 0.490 60 A N 0.869 123.801 122.820 0.188 0.000 2.386 60 A HA 0.846 5.165 4.320 -0.001 0.000 0.248 60 A C 1.318 179.019 177.584 0.194 0.000 1.082 60 A CA 1.131 53.275 52.037 0.179 0.000 0.789 60 A CB 0.048 19.110 19.000 0.104 0.000 1.025 60 A HN 2.685 nan 8.150 nan 0.000 0.490 61 G N 0.917 109.832 108.800 0.193 0.000 2.498 61 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.245 61 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.245 61 G C 0.668 175.726 174.900 0.263 0.000 1.204 61 G CA 0.233 45.433 45.100 0.167 0.000 0.933 61 G HN 0.780 nan 8.290 nan 0.000 0.574 62 R N 1.738 122.329 120.500 0.152 0.000 2.276 62 R HA 0.108 4.447 4.340 -0.001 0.000 0.196 62 R C 1.090 177.347 176.300 -0.072 0.000 0.961 62 R CA 1.299 57.473 56.100 0.124 0.000 1.024 62 R CB -0.379 29.960 30.300 0.066 0.000 0.940 62 R HN 0.832 nan 8.270 nan 0.000 0.480 63 N N -1.623 116.926 118.700 -0.252 0.000 2.972 63 N HA -0.006 4.733 4.740 -0.001 0.000 0.262 63 N C 0.026 175.284 175.510 -0.420 0.000 1.478 63 N CA -0.713 52.031 53.050 -0.510 0.000 0.841 63 N CB 0.280 38.672 38.487 -0.158 0.000 1.512 63 N HN -0.168 nan 8.380 nan 0.000 0.548 64 F N 0.449 120.203 119.950 -0.326 0.000 2.104 64 F HA 0.392 4.919 4.527 -0.001 0.000 0.288 64 F C 0.579 176.407 175.800 0.047 0.000 1.107 64 F CA 1.274 59.261 58.000 -0.022 0.000 1.208 64 F CB 0.044 39.068 39.000 0.039 0.000 1.033 64 F HN 0.613 nan 8.300 nan 0.000 0.478 65 S N -1.263 114.534 115.700 0.161 0.000 2.560 65 S HA 0.558 5.027 4.470 -0.001 0.000 0.283 65 S C -0.233 174.494 174.600 0.211 0.000 1.141 65 S CA -0.303 57.952 58.200 0.090 0.000 0.902 65 S CB 1.071 64.273 63.200 0.005 0.000 1.104 65 S HN 0.521 nan 8.310 nan 0.000 0.454 66 A N 2.875 125.823 122.820 0.214 0.000 2.302 66 A HA 0.624 4.943 4.320 -0.001 0.000 0.219 66 A C 1.510 179.283 177.584 0.315 0.000 1.243 66 A CA 0.874 53.125 52.037 0.357 0.000 0.856 66 A CB -1.462 17.698 19.000 0.267 0.000 0.893 66 A HN 2.297 nan 8.150 nan 0.000 0.491 67 G N -0.500 108.442 108.800 0.237 0.000 2.562 67 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.250 67 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.250 67 G C -0.008 174.972 174.900 0.133 0.000 1.269 67 G CA -0.139 45.092 45.100 0.218 0.000 0.919 67 G HN 1.076 nan 8.290 nan 0.000 0.574 68 F N 2.077 121.993 119.950 -0.056 0.000 2.604 68 F HA 0.278 4.804 4.527 -0.001 0.000 0.393 68 F C 0.955 176.486 175.800 -0.449 0.000 1.043 68 F CA 0.809 58.626 58.000 -0.305 0.000 1.227 68 F CB 0.468 39.153 39.000 -0.526 0.000 1.016 68 F HN 0.490 nan 8.300 nan 0.000 0.556 69 D N 6.231 126.204 120.400 -0.711 0.000 2.344 69 D HA -0.001 4.638 4.640 -0.001 0.000 0.253 69 D C 0.355 176.392 176.300 -0.438 0.000 1.255 69 D CA 0.155 53.897 54.000 -0.430 0.000 0.894 69 D CB 0.026 40.628 40.800 -0.331 0.000 1.067 69 D HN 0.436 nan 8.370 nan 0.000 0.492 70 F N 1.681 121.680 119.950 0.081 0.000 2.797 70 F HA -0.002 4.525 4.527 -0.001 0.000 0.302 70 F C 2.367 178.282 175.800 0.192 0.000 1.130 70 F CA 0.003 58.109 58.000 0.177 0.000 1.387 70 F CB -0.146 38.865 39.000 0.018 0.000 1.107 70 F HN 0.291 nan 8.300 nan 0.000 0.577 71 T N -0.545 114.133 114.554 0.207 0.000 2.592 71 T HA -0.253 4.097 4.350 -0.001 0.000 0.267 71 T C 1.019 175.809 174.700 0.150 0.000 1.060 71 T CA 1.936 64.121 62.100 0.142 0.000 1.167 71 T CB -0.219 68.680 68.868 0.052 0.000 0.863 71 T HN 0.151 nan 8.240 nan 0.000 0.431 72 D N 0.260 120.734 120.400 0.124 0.000 2.894 72 D HA 0.197 4.837 4.640 -0.001 0.000 0.273 72 D C 0.887 177.251 176.300 0.107 0.000 1.328 72 D CA -0.249 53.799 54.000 0.081 0.000 0.845 72 D CB 0.124 40.942 40.800 0.029 0.000 1.072 72 D HN 0.631 nan 8.370 nan 0.000 0.484 73 Y N 0.350 120.720 120.300 0.117 0.000 2.293 73 Y HA -0.006 4.543 4.550 -0.001 0.000 0.291 73 Y C 1.775 177.728 175.900 0.088 0.000 1.137 73 Y CA 0.969 59.162 58.100 0.157 0.000 1.202 73 Y CB 0.077 38.707 38.460 0.282 0.000 0.990 73 Y HN -0.182 nan 8.280 nan 0.000 0.537 74 E N 0.728 120.468 120.200 -0.766 0.000 2.153 74 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 74 E C 2.144 178.605 176.600 -0.233 0.000 0.988 74 E CA 1.940 57.976 56.400 -0.608 0.000 0.811 74 E CB -0.438 28.949 29.700 -0.523 0.000 0.746 74 E HN 0.740 nan 8.360 nan 0.000 0.466 75 T N -1.853 112.621 114.554 -0.134 0.000 3.113 75 T HA 0.021 4.370 4.350 -0.001 0.000 0.256 75 T C 0.877 175.570 174.700 -0.012 0.000 1.131 75 T CA 0.077 62.143 62.100 -0.057 0.000 1.074 75 T CB 0.166 69.013 68.868 -0.035 0.000 0.944 75 T HN -0.039 nan 8.240 nan 0.000 0.516 76 Q N 2.057 121.865 119.800 0.014 0.000 2.245 76 Q HA 0.515 4.854 4.340 -0.001 0.000 0.256 76 Q C -0.008 176.038 176.000 0.077 0.000 0.942 76 Q CA -0.748 55.095 55.803 0.068 0.000 0.896 76 Q CB 1.872 30.686 28.738 0.128 0.000 1.272 76 Q HN 0.529 nan 8.270 nan 0.000 0.442 77 S N 0.735 116.483 115.700 0.080 0.000 2.624 77 S HA 0.096 4.565 4.470 -0.001 0.000 0.263 77 S C 0.733 175.410 174.600 0.128 0.000 1.287 77 S CA -0.517 57.734 58.200 0.084 0.000 0.990 77 S CB 0.934 64.174 63.200 0.066 0.000 0.950 77 S HN 0.683 nan 8.310 nan 0.000 0.561 78 E N 1.028 121.306 120.200 0.131 0.000 2.153 78 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 78 E C 2.104 178.799 176.600 0.159 0.000 0.988 78 E CA 0.992 57.501 56.400 0.183 0.000 0.811 78 E CB -0.700 29.105 29.700 0.174 0.000 0.746 78 E HN 0.892 nan 8.360 nan 0.000 0.466 79 G N 1.485 110.349 108.800 0.108 0.000 2.418 79 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 79 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 79 G C 1.158 176.118 174.900 0.101 0.000 1.158 79 G CA 0.858 46.009 45.100 0.084 0.000 0.771 79 G HN 0.139 nan 8.290 nan 0.000 0.545 80 D N 0.641 121.110 120.400 0.115 0.000 2.117 80 D HA -0.077 4.562 4.640 -0.001 0.000 0.197 80 D C 2.659 179.071 176.300 0.187 0.000 0.987 80 D CA 0.576 54.652 54.000 0.127 0.000 0.829 80 D CB -0.242 40.630 40.800 0.119 0.000 0.961 80 D HN 0.309 nan 8.370 nan 0.000 0.460 81 L N 0.170 121.536 121.223 0.239 0.000 2.056 81 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 81 L C 2.479 179.507 176.870 0.263 0.000 1.078 81 L CA 0.367 55.403 54.840 0.326 0.000 0.749 81 L CB -0.419 41.858 42.059 0.363 0.000 0.901 81 L HN 0.061 nan 8.230 nan 0.000 0.433 82 L N 0.169 121.494 121.223 0.170 0.000 1.989 82 L HA -0.239 4.100 4.340 -0.001 0.000 0.211 82 L C 2.401 179.314 176.870 0.071 0.000 1.071 82 L CA 1.717 56.586 54.840 0.047 0.000 0.749 82 L CB -0.619 41.437 42.059 -0.006 0.000 0.890 82 L HN 0.121 nan 8.230 nan 0.000 0.431 83 L N -0.130 121.147 121.223 0.090 0.000 2.012 83 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 83 L C 2.699 179.636 176.870 0.111 0.000 1.073 83 L CA 1.877 56.766 54.840 0.082 0.000 0.748 83 L CB -0.718 41.384 42.059 0.073 0.000 0.891 83 L HN 0.288 nan 8.230 nan 0.000 0.431 84 R N -1.593 119.011 120.500 0.173 0.000 2.081 84 R HA -0.137 4.203 4.340 -0.001 0.000 0.235 84 R C 2.179 178.627 176.300 0.248 0.000 1.131 84 R CA 1.682 57.913 56.100 0.219 0.000 0.960 84 R CB -0.359 30.139 30.300 0.330 0.000 0.856 84 R HN 0.357 nan 8.270 nan 0.000 0.436 85 M N 0.081 119.828 119.600 0.244 0.000 2.132 85 M HA -0.117 4.362 4.480 -0.001 0.000 0.263 85 M C 2.336 178.694 176.300 0.097 0.000 1.065 85 M CA 1.351 56.751 55.300 0.166 0.000 1.122 85 M CB -0.535 32.117 32.600 0.087 0.000 1.365 85 M HN 0.005 nan 8.290 nan 0.000 0.411 86 V N 0.271 120.226 119.914 0.067 0.000 2.343 86 V HA -0.254 3.865 4.120 -0.001 0.000 0.247 86 V C 2.590 178.714 176.094 0.049 0.000 1.051 86 V CA 1.500 63.825 62.300 0.042 0.000 1.036 86 V CB -0.668 31.170 31.823 0.026 0.000 0.654 86 V HN 0.376 nan 8.190 nan 0.000 0.451 87 R N -0.312 120.225 120.500 0.062 0.000 2.096 87 R HA -0.022 4.317 4.340 -0.001 0.000 0.235 87 R C 2.148 178.480 176.300 0.054 0.000 1.127 87 R CA 1.392 57.523 56.100 0.052 0.000 0.968 87 R CB -0.826 29.505 30.300 0.052 0.000 0.861 87 R HN 0.472 nan 8.270 nan 0.000 0.440 88 I N 0.754 121.371 120.570 0.078 0.000 2.127 88 I HA -0.286 3.884 4.170 -0.001 0.000 0.241 88 I C 2.481 178.634 176.117 0.060 0.000 1.075 88 I CA 1.494 62.842 61.300 0.079 0.000 1.334 88 I CB -0.262 37.815 38.000 0.129 0.000 1.040 88 I HN 0.098 nan 8.210 nan 0.000 0.405 89 E N 1.069 121.303 120.200 0.058 0.000 2.077 89 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 89 E C 2.173 178.791 176.600 0.030 0.000 0.989 89 E CA 1.642 58.068 56.400 0.044 0.000 0.800 89 E CB -0.201 29.522 29.700 0.038 0.000 0.746 89 E HN 0.346 nan 8.360 nan 0.000 0.452 90 M N -0.456 119.161 119.600 0.027 0.000 2.080 90 M HA -0.157 4.323 4.480 -0.001 0.000 0.260 90 M C 2.188 178.495 176.300 0.012 0.000 1.068 90 M CA 1.322 56.633 55.300 0.018 0.000 1.109 90 M CB -0.406 32.205 32.600 0.018 0.000 1.342 90 M HN 0.243 nan 8.290 nan 0.000 0.405 91 L N 0.851 122.083 121.223 0.014 0.000 2.012 91 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 91 L C 2.107 178.966 176.870 -0.020 0.000 1.073 91 L CA 1.892 56.731 54.840 -0.000 0.000 0.748 91 L CB -0.681 41.380 42.059 0.003 0.000 0.891 91 L HN 0.257 nan 8.230 nan 0.000 0.431 92 L N -0.997 120.222 121.223 -0.008 0.000 2.046 92 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 92 L C 2.684 179.542 176.870 -0.019 0.000 1.077 92 L CA 1.555 56.384 54.840 -0.017 0.000 0.747 92 L CB -0.679 41.392 42.059 0.020 0.000 0.896 92 L HN 0.422 nan 8.230 nan 0.000 0.432 93 Q N -0.343 119.456 119.800 -0.002 0.000 2.124 93 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 93 Q C 2.375 178.372 176.000 -0.005 0.000 0.977 93 Q CA 1.282 57.082 55.803 -0.004 0.000 0.850 93 Q CB -0.063 28.677 28.738 0.004 0.000 0.901 93 Q HN 0.439 nan 8.270 nan 0.000 0.429 94 R N -0.198 120.301 120.500 -0.001 0.000 2.081 94 R HA -0.121 4.218 4.340 -0.001 0.000 0.235 94 R C 2.324 178.635 176.300 0.019 0.000 1.131 94 R CA 1.340 57.450 56.100 0.017 0.000 0.960 94 R CB -0.278 30.032 30.300 0.017 0.000 0.856 94 R HN 0.078 nan 8.270 nan 0.000 0.436 95 V N 0.699 120.598 119.914 -0.025 0.000 2.270 95 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 95 V C 2.380 178.443 176.094 -0.051 0.000 1.043 95 V CA 1.961 64.228 62.300 -0.054 0.000 1.014 95 V CB -0.757 30.940 31.823 -0.209 0.000 0.645 95 V HN 0.428 nan 8.190 nan 0.000 0.447 96 A N 0.441 123.225 122.820 -0.060 0.000 1.940 96 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 96 A C 2.121 179.674 177.584 -0.050 0.000 1.176 96 A CA 1.956 53.956 52.037 -0.062 0.000 0.631 96 A CB -0.914 18.056 19.000 -0.049 0.000 0.814 96 A HN 0.603 nan 8.150 nan 0.000 0.446 97 G N -0.852 107.936 108.800 -0.020 0.000 3.371 97 G HA2 0.318 4.277 3.960 -0.001 0.000 0.248 97 G HA3 0.318 4.277 3.960 -0.001 0.000 0.248 97 G C 0.472 175.400 174.900 0.046 0.000 1.161 97 G CA 0.631 45.734 45.100 0.005 0.000 0.796 97 G HN 0.441 nan 8.290 nan 0.000 0.539 98 S N 0.780 116.503 115.700 0.039 0.000 2.549 98 S HA 0.236 4.705 4.470 -0.001 0.000 0.286 98 S C -0.896 173.761 174.600 0.095 0.000 1.314 98 S CA -0.925 57.312 58.200 0.062 0.000 1.062 98 S CB 1.448 64.680 63.200 0.053 0.000 0.865 98 S HN 0.036 nan 8.310 nan 0.000 0.498 99 P HA 0.062 nan 4.420 nan 0.000 0.229 99 P C -0.153 177.177 177.300 0.050 0.000 1.160 99 P CA 0.388 63.489 63.100 0.002 0.000 0.777 99 P CB 0.077 31.641 31.700 -0.228 0.000 0.814 100 S N 0.237 115.949 115.700 0.020 0.000 2.592 100 S HA 0.214 4.684 4.470 -0.001 0.000 0.271 100 S C 0.161 174.852 174.600 0.152 0.000 1.326 100 S CA -0.558 57.660 58.200 0.030 0.000 1.024 100 S CB 0.131 63.310 63.200 -0.035 0.000 0.921 100 S HN -0.044 nan 8.310 nan 0.000 0.527 101 L N 2.978 124.274 121.223 0.122 0.000 2.461 101 L HA 0.331 4.670 4.340 -0.001 0.000 0.272 101 L C 0.417 177.235 176.870 -0.086 0.000 1.197 101 L CA 0.749 55.565 54.840 -0.039 0.000 0.836 101 L CB 0.259 42.227 42.059 -0.152 0.000 1.105 101 L HN 0.843 nan 8.230 nan 0.000 0.477 102 T N 3.336 117.826 114.554 -0.106 0.000 2.886 102 T HA 0.645 4.994 4.350 -0.001 0.000 0.292 102 T C -0.937 173.769 174.700 0.010 0.000 1.012 102 T CA -0.756 61.359 62.100 0.025 0.000 0.982 102 T CB 1.453 70.375 68.868 0.090 0.000 1.018 102 T HN 0.632 nan 8.240 nan 0.000 0.451 103 L N 2.177 123.463 121.223 0.104 0.000 2.410 103 L HA 0.908 5.247 4.340 -0.001 0.000 0.270 103 L C -0.948 176.044 176.870 0.202 0.000 0.983 103 L CA -0.751 54.163 54.840 0.124 0.000 0.822 103 L CB 1.537 43.633 42.059 0.061 0.000 1.285 103 L HN 1.141 nan 8.230 nan 0.000 0.409 104 A N 5.518 128.385 122.820 0.079 0.000 2.365 104 A HA 0.868 5.187 4.320 -0.001 0.000 0.318 104 A C -1.520 176.118 177.584 0.089 0.000 1.091 104 A CA -0.507 51.600 52.037 0.116 0.000 0.763 104 A CB 1.243 20.155 19.000 -0.146 0.000 1.248 104 A HN 0.706 nan 8.150 nan 0.000 0.442 105 L N 2.099 123.383 121.223 0.102 0.000 2.377 105 L HA 0.626 4.965 4.340 -0.001 0.000 0.270 105 L C 0.288 177.171 176.870 0.022 0.000 0.991 105 L CA -0.351 54.305 54.840 -0.307 0.000 0.851 105 L CB 1.653 43.025 42.059 -1.147 0.000 1.218 105 L HN 0.797 nan 8.230 nan 0.000 0.420 106 A N 3.036 125.955 122.820 0.164 0.000 2.306 106 A HA 0.829 5.148 4.320 -0.001 0.000 0.314 106 A C -0.729 177.132 177.584 0.462 0.000 1.164 106 A CA -0.340 51.761 52.037 0.107 0.000 0.822 106 A CB 0.497 19.159 19.000 -0.564 0.000 1.130 106 A HN 0.803 nan 8.150 nan 0.000 0.496 107 H N -0.089 119.128 119.070 0.245 0.000 2.990 107 H HA 0.740 5.295 4.556 -0.001 0.000 0.343 107 H C 0.290 175.626 175.328 0.012 0.000 1.270 107 H CA -0.457 55.690 56.048 0.166 0.000 1.118 107 H CB 0.524 30.448 29.762 0.271 0.000 1.861 107 H HN 2.016 nan 8.280 nan 0.000 0.544 108 G N 0.915 109.679 108.800 -0.059 0.000 2.645 108 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.246 108 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.246 108 G C -0.838 173.897 174.900 -0.274 0.000 1.322 108 G CA -0.263 44.748 45.100 -0.149 0.000 0.898 108 G HN 0.784 nan 8.290 nan 0.000 0.573 109 R N 1.431 121.797 120.500 -0.223 0.000 2.265 109 R HA 0.479 4.818 4.340 -0.001 0.000 0.319 109 R C -0.057 175.991 176.300 -0.420 0.000 1.006 109 R CA -0.725 55.156 56.100 -0.364 0.000 0.880 109 R CB 0.505 30.688 30.300 -0.194 0.000 1.077 109 R HN 0.614 nan 8.270 nan 0.000 0.454 110 N N 2.757 121.032 118.700 -0.708 0.000 2.319 110 N HA 0.520 5.260 4.740 -0.001 0.000 0.305 110 N C -0.892 174.234 175.510 -0.640 0.000 1.103 110 N CA -0.331 52.458 53.050 -0.436 0.000 0.815 110 N CB 1.842 40.182 38.487 -0.245 0.000 1.288 110 N HN 0.243 nan 8.380 nan 0.000 0.493 111 F N -0.379 119.621 119.950 0.084 0.000 2.578 111 F HA 0.506 5.033 4.527 -0.001 0.000 0.311 111 F C 1.204 177.093 175.800 0.148 0.000 1.094 111 F CA -0.283 57.781 58.000 0.108 0.000 0.923 111 F CB 1.746 40.829 39.000 0.138 0.000 1.230 111 F HN 0.669 nan 8.300 nan 0.000 0.450 112 G N 1.607 110.586 108.800 0.299 0.000 2.622 112 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.307 112 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.307 112 G C 1.243 176.267 174.900 0.206 0.000 1.226 112 G CA 0.820 46.061 45.100 0.235 0.000 0.997 112 G HN 1.354 nan 8.290 nan 0.000 0.551 113 A N -0.034 122.918 122.820 0.221 0.000 2.024 113 A HA 0.216 4.535 4.320 -0.001 0.000 0.220 113 A C 2.900 180.619 177.584 0.226 0.000 1.164 113 A CA 2.593 54.748 52.037 0.197 0.000 0.643 113 A CB -1.122 17.993 19.000 0.193 0.000 0.806 113 A HN 2.131 nan 8.150 nan 0.000 0.451 114 G N -0.457 108.502 108.800 0.265 0.000 2.421 114 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.216 114 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.216 114 G C 1.475 176.647 174.900 0.453 0.000 1.171 114 G CA 1.267 46.581 45.100 0.357 0.000 0.775 114 G HN 0.345 nan 8.290 nan 0.000 0.543 115 V N 1.505 121.620 119.914 0.335 0.000 2.427 115 V HA -0.132 3.987 4.120 -0.001 0.000 0.248 115 V C 2.449 178.774 176.094 0.385 0.000 1.051 115 V CA 1.994 64.509 62.300 0.358 0.000 1.048 115 V CB -0.368 31.580 31.823 0.209 0.000 0.666 115 V HN 0.309 nan 8.190 nan 0.000 0.456 116 D N 0.037 120.598 120.400 0.268 0.000 2.144 116 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 116 D C 2.037 178.456 176.300 0.198 0.000 0.978 116 D CA 0.987 55.121 54.000 0.223 0.000 0.833 116 D CB -0.088 40.801 40.800 0.150 0.000 0.961 116 D HN 0.372 nan 8.370 nan 0.000 0.470 117 L N 0.353 121.711 121.223 0.226 0.000 2.046 117 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 117 L C 2.124 179.077 176.870 0.138 0.000 1.077 117 L CA 1.325 56.257 54.840 0.154 0.000 0.747 117 L CB -0.816 41.373 42.059 0.216 0.000 0.896 117 L HN -0.106 nan 8.230 nan 0.000 0.432 118 F N 0.574 120.567 119.950 0.072 0.000 2.065 118 F HA -0.259 4.267 4.527 -0.001 0.000 0.298 118 F C 2.350 178.039 175.800 -0.186 0.000 1.112 118 F CA 1.924 59.790 58.000 -0.224 0.000 1.212 118 F CB -0.755 38.044 39.000 -0.336 0.000 0.975 118 F HN 0.167 nan 8.300 nan 0.000 0.476 119 A N 0.154 123.013 122.820 0.064 0.000 1.978 119 A HA -0.072 4.247 4.320 -0.001 0.000 0.220 119 A C 2.325 179.854 177.584 -0.092 0.000 1.170 119 A CA 1.670 53.715 52.037 0.014 0.000 0.636 119 A CB -1.534 17.732 19.000 0.443 0.000 0.810 119 A HN 0.520 nan 8.150 nan 0.000 0.448 120 A N -1.344 121.432 122.820 -0.074 0.000 2.067 120 A HA 0.068 4.387 4.320 -0.001 0.000 0.219 120 A C 1.187 178.672 177.584 -0.165 0.000 1.158 120 A CA 0.837 52.814 52.037 -0.100 0.000 0.661 120 A CB -0.904 18.035 19.000 -0.102 0.000 0.801 120 A HN 0.524 nan 8.150 nan 0.000 0.452 121 C N 0.228 119.383 119.300 -0.241 0.000 2.534 121 C HA 0.335 4.794 4.460 -0.001 0.000 0.385 121 C C 1.724 176.584 174.990 -0.218 0.000 1.264 121 C CA -0.720 58.171 59.018 -0.212 0.000 2.342 121 C CB 0.913 28.527 27.740 -0.209 0.000 2.564 121 C HN 0.474 nan 8.230 nan 0.000 0.603 122 K N 0.772 121.102 120.400 -0.117 0.000 2.098 122 K HA 0.007 4.326 4.320 -0.001 0.000 0.203 122 K C -0.064 176.565 176.600 0.048 0.000 1.051 122 K CA 1.016 57.267 56.287 -0.060 0.000 0.957 122 K CB -0.053 32.422 32.500 -0.042 0.000 0.738 122 K HN 0.671 nan 8.250 nan 0.000 0.447 123 W N 2.314 123.491 121.300 -0.206 0.000 2.335 123 W HA 0.338 4.997 4.660 -0.002 0.000 0.307 123 W C -0.005 176.324 176.519 -0.318 0.000 1.117 123 W CA -0.581 56.651 57.345 -0.189 0.000 1.228 123 W CB 0.605 30.073 29.460 0.014 0.000 1.240 123 W HN -0.161 nan 8.180 nan 0.000 0.468 124 R N 3.260 123.529 120.500 -0.386 0.000 2.451 124 R HA 0.457 4.796 4.340 -0.001 0.000 0.307 124 R C -1.485 174.533 176.300 -0.470 0.000 0.965 124 R CA -0.819 54.904 56.100 -0.629 0.000 0.865 124 R CB 1.525 31.207 30.300 -1.030 0.000 1.174 124 R HN 0.393 nan 8.270 nan 0.000 0.455 125 Y N 1.339 121.654 120.300 0.025 0.000 2.499 125 Y HA 0.534 5.083 4.550 -0.001 0.000 0.347 125 Y C 0.089 176.192 175.900 0.338 0.000 0.987 125 Y CA -0.655 57.539 58.100 0.157 0.000 1.044 125 Y CB 1.980 40.466 38.460 0.043 0.000 1.245 125 Y HN 0.648 nan 8.280 nan 0.000 0.461 126 C N -0.962 118.657 119.300 0.531 0.000 3.090 126 C HA 0.835 5.294 4.460 -0.001 0.000 0.305 126 C C 0.156 175.449 174.990 0.504 0.000 1.292 126 C CA -0.877 58.441 59.018 0.500 0.000 1.482 126 C CB 0.888 28.889 27.740 0.436 0.000 1.897 126 C HN 0.995 nan 8.230 nan 0.000 0.469 127 T N -1.085 113.752 114.554 0.472 0.000 2.856 127 T HA 0.346 4.696 4.350 -0.001 0.000 0.306 127 T C -1.744 173.073 174.700 0.195 0.000 1.062 127 T CA -0.486 61.789 62.100 0.292 0.000 1.083 127 T CB 0.188 69.164 68.868 0.180 0.000 0.984 127 T HN 0.633 nan 8.240 nan 0.000 0.542 128 P HA -0.037 nan 4.420 nan 0.000 0.223 128 P C 0.712 178.055 177.300 0.071 0.000 1.144 128 P CA 0.874 64.040 63.100 0.109 0.000 0.783 128 P CB 0.026 31.774 31.700 0.080 0.000 0.771 129 E N -1.230 118.998 120.200 0.047 0.000 2.474 129 E HA 0.226 4.575 4.350 -0.001 0.000 0.195 129 E C 0.738 177.304 176.600 -0.057 0.000 1.039 129 E CA -0.179 56.224 56.400 0.005 0.000 0.881 129 E CB -0.389 29.314 29.700 0.005 0.000 0.970 129 E HN 0.120 nan 8.360 nan 0.000 0.486 130 A N 0.891 123.667 122.820 -0.073 0.000 2.445 130 A HA 0.578 4.897 4.320 -0.001 0.000 0.242 130 A C 0.716 177.998 177.584 -0.503 0.000 1.075 130 A CA 0.515 52.370 52.037 -0.304 0.000 0.777 130 A CB 0.312 19.109 19.000 -0.337 0.000 1.013 130 A HN 0.205 nan 8.150 nan 0.000 0.493 131 G N -0.238 108.099 108.800 -0.770 0.000 2.519 131 G HA2 0.673 4.632 3.960 -0.001 0.000 0.307 131 G HA3 0.673 4.632 3.960 -0.001 0.000 0.307 131 G C -1.210 172.943 174.900 -1.245 0.000 1.266 131 G CA -0.529 44.106 45.100 -0.775 0.000 0.970 131 G HN 0.474 nan 8.290 nan 0.000 0.481 132 F N -0.136 119.371 119.950 -0.738 0.000 2.569 132 F HA 0.716 5.243 4.527 -0.001 0.000 0.312 132 F C 0.241 175.558 175.800 -0.805 0.000 1.109 132 F CA -0.893 56.563 58.000 -0.906 0.000 0.919 132 F CB 2.941 41.139 39.000 -1.337 0.000 1.211 132 F HN 0.410 nan 8.300 nan 0.000 0.446 133 R N 3.125 123.395 120.500 -0.382 0.000 2.548 133 R HA 0.645 4.985 4.340 -0.001 0.000 0.280 133 R C -1.802 174.503 176.300 0.008 0.000 1.061 133 R CA -0.649 55.374 56.100 -0.127 0.000 0.915 133 R CB 1.632 31.931 30.300 -0.001 0.000 1.210 133 R HN 0.849 nan 8.270 nan 0.000 0.442 134 M N 6.624 126.219 119.600 -0.009 0.000 2.131 134 M HA 0.303 4.782 4.480 -0.001 0.000 0.345 134 M C -1.762 174.513 176.300 -0.043 0.000 1.060 134 M CA -1.600 53.682 55.300 -0.030 0.000 1.011 134 M CB 1.953 34.458 32.600 -0.159 0.000 1.328 134 M HN 0.384 nan 8.290 nan 0.000 0.396 135 P HA 0.152 nan 4.420 nan 0.000 0.261 135 P C 1.219 178.269 177.300 -0.418 0.000 1.268 135 P CA 0.347 63.383 63.100 -0.107 0.000 0.833 135 P CB 0.290 32.016 31.700 0.043 0.000 1.231 136 G N 1.185 109.702 108.800 -0.472 0.000 2.462 136 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.220 136 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.220 136 G C 1.452 175.731 174.900 -1.035 0.000 1.121 136 G CA 0.390 44.865 45.100 -1.042 0.000 0.758 136 G HN 0.245 nan 8.290 nan 0.000 0.559 137 L N -0.063 120.850 121.223 -0.517 0.000 2.191 137 L HA -0.053 4.287 4.340 -0.001 0.000 0.212 137 L C 2.791 179.480 176.870 -0.302 0.000 1.103 137 L CA 0.772 55.409 54.840 -0.337 0.000 0.769 137 L CB -0.203 41.743 42.059 -0.187 0.000 0.908 137 L HN 0.055 nan 8.230 nan 0.000 0.438 138 K N 0.578 120.776 120.400 -0.337 0.000 2.211 138 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 138 K C 1.399 177.962 176.600 -0.062 0.000 1.047 138 K CA 1.469 57.660 56.287 -0.161 0.000 0.935 138 K CB -0.282 32.160 32.500 -0.097 0.000 0.728 138 K HN 0.484 nan 8.250 nan 0.000 0.452 139 F N -2.298 117.548 119.950 -0.172 0.000 2.708 139 F HA 0.485 5.011 4.527 -0.001 0.000 0.300 139 F C 0.886 176.702 175.800 0.026 0.000 1.118 139 F CA -0.177 57.768 58.000 -0.090 0.000 1.307 139 F CB 0.161 39.050 39.000 -0.184 0.000 0.986 139 F HN 0.045 nan 8.300 nan 0.000 0.522 140 G N 1.075 109.817 108.800 -0.097 0.000 2.176 140 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 140 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 140 G C -0.201 174.668 174.900 -0.051 0.000 0.979 140 G CA 0.048 45.138 45.100 -0.017 0.000 0.641 140 G HN 0.505 nan 8.290 nan 0.000 0.530 141 L N 1.585 122.693 121.223 -0.192 0.000 2.410 141 L HA 0.581 4.920 4.340 -0.001 0.000 0.273 141 L C 0.410 177.188 176.870 -0.154 0.000 1.144 141 L CA -0.121 54.643 54.840 -0.127 0.000 0.863 141 L CB 1.420 43.377 42.059 -0.170 0.000 1.140 141 L HN 0.114 nan 8.230 nan 0.000 0.463 142 V N 7.247 127.107 119.914 -0.090 0.000 2.239 142 V HA 0.376 4.495 4.120 -0.001 0.000 0.267 142 V C -0.490 175.579 176.094 -0.043 0.000 1.056 142 V CA -0.435 61.822 62.300 -0.072 0.000 0.830 142 V CB 0.757 32.544 31.823 -0.060 0.000 1.090 142 V HN 0.603 nan 8.190 nan 0.000 0.459 143 L N 3.571 124.772 121.223 -0.035 0.000 2.406 143 L HA 0.882 5.221 4.340 -0.001 0.000 0.272 143 L C 0.745 177.626 176.870 0.019 0.000 0.980 143 L CA 1.029 55.871 54.840 0.003 0.000 0.831 143 L CB 1.796 43.868 42.059 0.022 0.000 1.253 143 L HN 0.642 nan 8.230 nan 0.000 0.406 144 G N 2.278 111.108 108.800 0.050 0.000 2.184 144 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.264 144 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.264 144 G C 0.777 175.742 174.900 0.108 0.000 0.975 144 G CA 0.888 46.041 45.100 0.087 0.000 0.642 144 G HN 0.719 nan 8.290 nan 0.000 0.536 145 T N 0.182 114.773 114.554 0.061 0.000 2.652 145 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 145 T C 2.362 177.110 174.700 0.080 0.000 1.039 145 T CA 1.648 63.786 62.100 0.063 0.000 1.153 145 T CB -0.187 68.683 68.868 0.004 0.000 0.863 145 T HN 0.538 nan 8.240 nan 0.000 0.428 146 R N 0.475 120.983 120.500 0.012 0.000 2.092 146 R HA 0.087 4.426 4.340 -0.001 0.000 0.231 146 R C 2.812 179.158 176.300 0.076 0.000 1.119 146 R CA 0.924 56.971 56.100 -0.087 0.000 0.970 146 R CB -0.142 29.904 30.300 -0.423 0.000 0.864 146 R HN 0.341 nan 8.270 nan 0.000 0.440 147 R N -0.477 120.150 120.500 0.212 0.000 2.092 147 R HA -0.124 4.216 4.340 -0.001 0.000 0.231 147 R C 2.045 178.471 176.300 0.210 0.000 1.119 147 R CA 1.277 57.517 56.100 0.233 0.000 0.970 147 R CB -0.313 30.105 30.300 0.196 0.000 0.864 147 R HN 0.147 nan 8.270 nan 0.000 0.440 148 F N 1.925 121.916 119.950 0.068 0.000 2.102 148 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 148 F C 2.589 178.388 175.800 -0.001 0.000 1.105 148 F CA 1.473 59.501 58.000 0.046 0.000 1.239 148 F CB -0.294 38.697 39.000 -0.014 0.000 0.991 148 F HN -0.172 nan 8.300 nan 0.000 0.474 149 R N 0.420 120.894 120.500 -0.042 0.000 2.113 149 R HA -0.222 4.117 4.340 -0.001 0.000 0.244 149 R C 1.859 178.074 176.300 -0.142 0.000 1.142 149 R CA 2.358 58.374 56.100 -0.140 0.000 0.953 149 R CB -0.800 29.462 30.300 -0.064 0.000 0.860 149 R HN 0.245 nan 8.270 nan 0.000 0.438 150 D N 0.231 120.602 120.400 -0.049 0.000 2.149 150 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 150 D C 1.918 178.176 176.300 -0.071 0.000 0.990 150 D CA 1.345 55.334 54.000 -0.018 0.000 0.839 150 D CB -0.112 40.737 40.800 0.081 0.000 0.948 150 D HN 0.384 nan 8.370 nan 0.000 0.460 151 I N 0.177 120.685 120.570 -0.104 0.000 2.206 151 I HA -0.162 4.007 4.170 -0.001 0.000 0.239 151 I C 2.300 178.297 176.117 -0.201 0.000 1.078 151 I CA 0.799 62.026 61.300 -0.122 0.000 1.367 151 I CB -0.064 37.911 38.000 -0.042 0.000 1.078 151 I HN -0.049 nan 8.210 nan 0.000 0.413 152 V N -1.468 118.221 119.914 -0.375 0.000 3.590 152 V HA 0.514 4.633 4.120 -0.001 0.000 0.265 152 V C 0.820 176.736 176.094 -0.297 0.000 1.239 152 V CA 0.225 62.282 62.300 -0.405 0.000 1.117 152 V CB -0.839 30.550 31.823 -0.723 0.000 0.818 152 V HN 0.525 nan 8.190 nan 0.000 0.451 153 G N -0.582 108.069 108.800 -0.249 0.000 2.692 153 G HA2 0.231 4.191 3.960 -0.001 0.000 0.686 153 G HA3 0.231 4.191 3.960 -0.001 0.000 0.686 153 G C 0.515 175.315 174.900 -0.166 0.000 1.243 153 G CA -0.351 44.648 45.100 -0.168 0.000 0.782 153 G HN 1.281 nan 8.290 nan 0.000 0.625 154 A N 0.062 122.814 122.820 -0.113 0.000 1.940 154 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 154 A C 2.077 179.611 177.584 -0.083 0.000 1.176 154 A CA 2.512 54.495 52.037 -0.090 0.000 0.631 154 A CB -0.400 18.561 19.000 -0.066 0.000 0.814 154 A HN 0.998 nan 8.150 nan 0.000 0.446 155 D N -0.948 119.401 120.400 -0.085 0.000 2.078 155 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 155 D C 1.842 178.091 176.300 -0.086 0.000 0.990 155 D CA 1.502 55.458 54.000 -0.073 0.000 0.827 155 D CB -0.095 40.665 40.800 -0.067 0.000 0.975 155 D HN 0.382 nan 8.370 nan 0.000 0.451 156 Q N 0.380 120.105 119.800 -0.124 0.000 2.124 156 Q HA -0.089 4.251 4.340 -0.001 0.000 0.202 156 Q C 2.174 178.090 176.000 -0.140 0.000 0.977 156 Q CA 1.091 56.802 55.803 -0.153 0.000 0.850 156 Q CB -0.478 28.127 28.738 -0.222 0.000 0.901 156 Q HN 0.361 nan 8.270 nan 0.000 0.429 157 A N 0.965 123.691 122.820 -0.157 0.000 1.902 157 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 157 A C 2.150 179.756 177.584 0.038 0.000 1.181 157 A CA 1.296 53.320 52.037 -0.022 0.000 0.623 157 A CB -0.628 18.339 19.000 -0.055 0.000 0.818 157 A HN 0.325 nan 8.150 nan 0.000 0.443 158 L N 0.042 121.256 121.223 -0.015 0.000 2.046 158 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 158 L C 2.489 179.354 176.870 -0.009 0.000 1.077 158 L CA 2.574 57.407 54.840 -0.011 0.000 0.747 158 L CB -0.696 41.349 42.059 -0.024 0.000 0.896 158 L HN 0.288 nan 8.230 nan 0.000 0.432 159 S N -0.315 115.373 115.700 -0.021 0.000 2.370 159 S HA -0.150 4.319 4.470 -0.001 0.000 0.226 159 S C 1.917 176.514 174.600 -0.004 0.000 1.033 159 S CA 1.935 60.124 58.200 -0.017 0.000 1.011 159 S CB -0.422 62.758 63.200 -0.032 0.000 0.852 159 S HN 0.487 nan 8.310 nan 0.000 0.457 160 I N 0.868 121.438 120.570 0.000 0.000 2.206 160 I HA -0.071 4.099 4.170 -0.001 0.000 0.239 160 I C 1.971 178.095 176.117 0.012 0.000 1.078 160 I CA 0.975 62.282 61.300 0.012 0.000 1.367 160 I CB -0.290 37.693 38.000 -0.028 0.000 1.078 160 I HN 0.188 nan 8.210 nan 0.000 0.413 161 L N 0.421 121.653 121.223 0.016 0.000 2.156 161 L HA -0.023 4.316 4.340 -0.001 0.000 0.208 161 L C 2.628 179.485 176.870 -0.021 0.000 1.095 161 L CA 1.187 56.015 54.840 -0.021 0.000 0.770 161 L CB -1.082 40.973 42.059 -0.008 0.000 0.914 161 L HN 0.318 nan 8.230 nan 0.000 0.439 162 G N -0.549 108.246 108.800 -0.008 0.000 2.432 162 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.219 162 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.219 162 G C 1.554 176.450 174.900 -0.008 0.000 1.135 162 G CA 0.950 46.043 45.100 -0.012 0.000 0.767 162 G HN 0.399 nan 8.290 nan 0.000 0.550 163 S N 0.105 115.806 115.700 0.002 0.000 2.556 163 S HA 0.474 4.943 4.470 -0.001 0.000 0.216 163 S C 1.449 176.059 174.600 0.017 0.000 0.970 163 S CA 0.497 58.705 58.200 0.013 0.000 0.912 163 S CB 0.389 63.603 63.200 0.024 0.000 0.790 163 S HN 1.269 nan 8.310 nan 0.000 0.504 164 A N 2.297 125.116 122.820 -0.001 0.000 2.640 164 A HA -0.254 4.065 4.320 -0.001 0.000 0.300 164 A C 0.571 178.181 177.584 0.043 0.000 1.499 164 A CA 1.112 53.145 52.037 -0.007 0.000 0.759 164 A CB -1.838 17.139 19.000 -0.038 0.000 1.048 164 A HN 0.731 nan 8.150 nan 0.000 0.450 165 R N -0.668 119.869 120.500 0.062 0.000 2.643 165 R HA 0.839 5.178 4.340 -0.001 0.000 0.272 165 R C 0.339 176.722 176.300 0.140 0.000 0.995 165 R CA -0.219 55.939 56.100 0.096 0.000 1.032 165 R CB 1.195 31.548 30.300 0.087 0.000 1.126 165 R HN 1.125 nan 8.270 nan 0.000 0.505 166 A N 1.939 124.831 122.820 0.120 0.000 2.406 166 A HA 0.456 4.775 4.320 -0.001 0.000 0.243 166 A C -0.483 177.227 177.584 0.211 0.000 1.082 166 A CA -0.422 51.662 52.037 0.080 0.000 0.786 166 A CB -0.142 18.867 19.000 0.015 0.000 1.029 166 A HN 0.681 nan 8.150 nan 0.000 0.495 167 F N -0.165 119.806 119.950 0.034 0.000 2.591 167 F HA 0.633 5.160 4.527 -0.001 0.000 0.309 167 F C -0.529 175.356 175.800 0.141 0.000 1.098 167 F CA -1.395 56.651 58.000 0.076 0.000 0.937 167 F CB 1.189 40.230 39.000 0.069 0.000 1.250 167 F HN 0.614 nan 8.300 nan 0.000 0.447 168 D N 2.102 122.640 120.400 0.230 0.000 2.506 168 D HA 0.516 5.155 4.640 -0.001 0.000 0.272 168 D C 1.073 177.545 176.300 0.286 0.000 1.214 168 D CA -0.283 53.797 54.000 0.133 0.000 1.067 168 D CB 0.746 41.596 40.800 0.083 0.000 1.117 168 D HN 0.749 nan 8.370 nan 0.000 0.578 169 A N -0.294 122.655 122.820 0.214 0.000 1.933 169 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 169 A C 1.678 179.421 177.584 0.265 0.000 1.175 169 A CA 1.674 53.890 52.037 0.299 0.000 0.628 169 A CB -0.788 18.336 19.000 0.207 0.000 0.814 169 A HN 0.564 nan 8.150 nan 0.000 0.444 170 D N -0.655 119.860 120.400 0.192 0.000 2.097 170 D HA -0.155 4.484 4.640 -0.001 0.000 0.195 170 D C 1.922 178.322 176.300 0.166 0.000 0.989 170 D CA 1.562 55.654 54.000 0.153 0.000 0.827 170 D CB -0.306 40.560 40.800 0.112 0.000 0.966 170 D HN 0.728 nan 8.370 nan 0.000 0.456 171 E N 0.408 120.732 120.200 0.206 0.000 2.051 171 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 171 E C 2.009 178.745 176.600 0.226 0.000 0.991 171 E CA 1.052 57.568 56.400 0.195 0.000 0.799 171 E CB -0.013 29.824 29.700 0.230 0.000 0.748 171 E HN 0.150 nan 8.360 nan 0.000 0.449 172 A N 1.527 124.598 122.820 0.419 0.000 1.892 172 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 172 A C 2.225 179.971 177.584 0.271 0.000 1.188 172 A CA 1.871 54.187 52.037 0.464 0.000 0.631 172 A CB -0.681 18.707 19.000 0.645 0.000 0.822 172 A HN 0.265 nan 8.150 nan 0.000 0.447 173 R N -0.716 119.910 120.500 0.211 0.000 2.073 173 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 173 R C 2.507 178.845 176.300 0.064 0.000 1.134 173 R CA 1.695 57.864 56.100 0.115 0.000 0.952 173 R CB -0.307 30.059 30.300 0.110 0.000 0.850 173 R HN 0.571 nan 8.270 nan 0.000 0.433 174 R N 1.052 121.592 120.500 0.067 0.000 2.091 174 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 174 R C 2.201 178.497 176.300 -0.005 0.000 1.136 174 R CA 2.104 58.221 56.100 0.027 0.000 0.959 174 R CB -0.440 29.879 30.300 0.032 0.000 0.856 174 R HN 0.528 nan 8.270 nan 0.000 0.437 175 I N -3.087 117.476 120.570 -0.012 0.000 3.564 175 I HA 0.303 4.472 4.170 -0.001 0.000 0.294 175 I C 0.886 176.962 176.117 -0.068 0.000 1.289 175 I CA 0.766 62.023 61.300 -0.071 0.000 1.325 175 I CB 0.290 38.200 38.000 -0.150 0.000 1.039 175 I HN 0.353 nan 8.210 nan 0.000 0.474 176 G N 1.245 110.030 108.800 -0.024 0.000 2.143 176 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.249 176 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.249 176 G C 0.512 175.400 174.900 -0.020 0.000 0.981 176 G CA 0.408 45.478 45.100 -0.049 0.000 0.665 176 G HN 0.488 nan 8.290 nan 0.000 0.528 177 F N 1.139 121.019 119.950 -0.118 0.000 2.186 177 F HA 0.266 4.792 4.527 -0.002 0.000 0.299 177 F C 1.574 177.345 175.800 -0.048 0.000 1.090 177 F CA 1.743 59.701 58.000 -0.070 0.000 1.307 177 F CB 0.139 39.157 39.000 0.031 0.000 1.019 177 F HN 0.534 nan 8.300 nan 0.000 0.489 178 V N -2.327 117.560 119.914 -0.045 0.000 2.715 178 V HA 0.461 4.581 4.120 -0.001 0.000 0.310 178 V C 1.026 176.976 176.094 -0.240 0.000 1.054 178 V CA -1.042 61.156 62.300 -0.170 0.000 0.928 178 V CB 1.698 33.557 31.823 0.061 0.000 1.007 178 V HN 0.076 nan 8.190 nan 0.000 0.437 179 R N 0.644 120.856 120.500 -0.480 0.000 2.083 179 R HA 0.043 4.382 4.340 -0.001 0.000 0.237 179 R C 0.348 176.468 176.300 -0.301 0.000 1.137 179 R CA 2.154 57.941 56.100 -0.522 0.000 0.951 179 R CB 0.072 29.791 30.300 -0.970 0.000 0.851 179 R HN 0.971 nan 8.270 nan 0.000 0.434 180 D N -3.241 117.013 120.400 -0.244 0.000 2.671 180 D HA 0.167 4.806 4.640 -0.001 0.000 0.273 180 D C -1.475 174.957 176.300 0.220 0.000 1.264 180 D CA -0.639 53.399 54.000 0.064 0.000 0.788 180 D CB 1.418 42.337 40.800 0.200 0.000 1.324 180 D HN -0.025 nan 8.370 nan 0.000 0.424 181 C N 1.247 120.687 119.300 0.234 0.000 2.435 181 C HA 0.916 5.375 4.460 -0.001 0.000 0.375 181 C C 0.272 175.450 174.990 0.313 0.000 1.281 181 C CA -0.270 58.918 59.018 0.283 0.000 1.963 181 C CB -0.251 27.614 27.740 0.208 0.000 2.490 181 C HN 0.504 nan 8.230 nan 0.000 0.557 182 A N 2.501 125.559 122.820 0.396 0.000 2.408 182 A HA 0.773 5.092 4.320 -0.001 0.000 0.295 182 A C -0.176 177.596 177.584 0.315 0.000 1.040 182 A CA -0.217 52.031 52.037 0.350 0.000 0.707 182 A CB 0.644 19.880 19.000 0.393 0.000 1.235 182 A HN 1.297 nan 8.150 nan 0.000 0.418 183 A N 1.305 124.171 122.820 0.077 0.000 2.429 183 A HA 0.366 4.685 4.320 -0.001 0.000 0.242 183 A C 0.981 178.239 177.584 -0.544 0.000 1.088 183 A CA 0.258 52.205 52.037 -0.149 0.000 0.784 183 A CB -0.013 18.916 19.000 -0.117 0.000 1.038 183 A HN 0.916 nan 8.150 nan 0.000 0.501 184 Q N 0.443 119.705 119.800 -0.897 0.000 2.226 184 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 184 Q C 2.212 177.846 176.000 -0.610 0.000 0.975 184 Q CA 1.375 56.349 55.803 -1.380 0.000 0.866 184 Q CB -0.360 27.715 28.738 -1.106 0.000 0.915 184 Q HN 0.878 nan 8.270 nan 0.000 0.440 185 A N 1.069 123.689 122.820 -0.333 0.000 2.024 185 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 185 A C 1.815 179.363 177.584 -0.060 0.000 1.164 185 A CA 1.359 53.307 52.037 -0.149 0.000 0.643 185 A CB -0.249 18.690 19.000 -0.100 0.000 0.806 185 A HN 0.367 nan 8.150 nan 0.000 0.451 186 Q N -1.942 117.835 119.800 -0.039 0.000 2.424 186 Q HA -0.077 4.262 4.340 -0.001 0.000 0.204 186 Q C 1.510 177.637 176.000 0.212 0.000 0.933 186 Q CA 0.371 56.222 55.803 0.080 0.000 0.929 186 Q CB -0.031 28.766 28.738 0.099 0.000 1.037 186 Q HN 0.861 nan 8.270 nan 0.000 0.511 187 W N 1.063 122.347 121.300 -0.025 0.000 2.358 187 W HA -0.037 4.622 4.660 -0.001 0.000 0.303 187 W C -0.811 175.702 176.519 -0.009 0.000 1.208 187 W CA 0.360 57.693 57.345 -0.020 0.000 1.274 187 W CB -1.966 27.503 29.460 0.015 0.000 1.138 187 W HN 0.176 nan 8.180 nan 0.000 0.515 188 P HA -0.166 nan 4.420 nan 0.000 0.215 188 P C 1.709 179.060 177.300 0.085 0.000 1.153 188 P CA 3.153 66.326 63.100 0.120 0.000 0.853 188 P CB -0.292 31.458 31.700 0.083 0.000 0.788 189 A N -0.787 122.081 122.820 0.080 0.000 1.933 189 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 189 A C 2.207 179.829 177.584 0.064 0.000 1.175 189 A CA 1.337 53.411 52.037 0.062 0.000 0.628 189 A CB -1.636 17.396 19.000 0.053 0.000 0.814 189 A HN 0.107 nan 8.150 nan 0.000 0.444 190 L N -0.675 120.578 121.223 0.049 0.000 2.046 190 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 190 L C 2.466 179.381 176.870 0.075 0.000 1.077 190 L CA 1.349 56.202 54.840 0.021 0.000 0.747 190 L CB -0.512 41.431 42.059 -0.193 0.000 0.896 190 L HN 0.376 nan 8.230 nan 0.000 0.432 191 I N -0.349 120.245 120.570 0.041 0.000 2.226 191 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 191 I C 2.126 178.239 176.117 -0.006 0.000 1.100 191 I CA 1.173 62.479 61.300 0.010 0.000 1.374 191 I CB -0.399 37.618 38.000 0.027 0.000 1.057 191 I HN 0.249 nan 8.210 nan 0.000 0.413 192 D N 1.114 121.528 120.400 0.023 0.000 2.104 192 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 192 D C 2.281 178.594 176.300 0.023 0.000 0.994 192 D CA 1.693 55.704 54.000 0.019 0.000 0.830 192 D CB -0.275 40.544 40.800 0.031 0.000 0.959 192 D HN 0.357 nan 8.370 nan 0.000 0.452 193 A N 0.987 123.852 122.820 0.075 0.000 1.902 193 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 193 A C 2.315 179.935 177.584 0.061 0.000 1.181 193 A CA 2.349 54.475 52.037 0.149 0.000 0.623 193 A CB -0.719 18.447 19.000 0.276 0.000 0.818 193 A HN 0.246 nan 8.150 nan 0.000 0.443 194 A N -0.190 122.536 122.820 -0.157 0.000 1.902 194 A HA 0.179 4.498 4.320 -0.001 0.000 0.217 194 A C 2.509 179.843 177.584 -0.417 0.000 1.181 194 A CA 2.043 53.633 52.037 -0.744 0.000 0.623 194 A CB -1.010 17.546 19.000 -0.740 0.000 0.818 194 A HN 1.057 nan 8.150 nan 0.000 0.443 195 A N -0.420 122.278 122.820 -0.204 0.000 1.902 195 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 195 A C 2.020 179.550 177.584 -0.090 0.000 1.181 195 A CA 1.852 53.813 52.037 -0.126 0.000 0.623 195 A CB -0.539 18.421 19.000 -0.066 0.000 0.818 195 A HN 0.666 nan 8.150 nan 0.000 0.443 196 E N -0.267 119.901 120.200 -0.055 0.000 2.077 196 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 196 E C 2.157 178.749 176.600 -0.013 0.000 0.989 196 E CA 1.025 57.416 56.400 -0.015 0.000 0.800 196 E CB -0.250 29.463 29.700 0.022 0.000 0.746 196 E HN 0.547 nan 8.360 nan 0.000 0.452 197 A N 1.016 123.824 122.820 -0.021 0.000 1.902 197 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 197 A C 2.357 179.918 177.584 -0.038 0.000 1.181 197 A CA 1.752 53.800 52.037 0.018 0.000 0.623 197 A CB -0.709 18.346 19.000 0.092 0.000 0.818 197 A HN 0.403 nan 8.150 nan 0.000 0.443 198 A N -0.397 122.350 122.820 -0.121 0.000 1.930 198 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 198 A C 2.235 179.778 177.584 -0.068 0.000 1.175 198 A CA 2.200 54.176 52.037 -0.103 0.000 0.627 198 A CB -1.083 17.831 19.000 -0.144 0.000 0.815 198 A HN 0.767 nan 8.150 nan 0.000 0.443 199 T N -3.290 111.229 114.554 -0.058 0.000 3.107 199 T HA 0.469 4.818 4.350 -0.001 0.000 0.249 199 T C 1.527 176.210 174.700 -0.029 0.000 1.096 199 T CA 0.779 62.852 62.100 -0.045 0.000 1.012 199 T CB 0.140 68.985 68.868 -0.038 0.000 0.977 199 T HN 0.444 nan 8.240 nan 0.000 0.527 200 A N 1.243 124.053 122.820 -0.017 0.000 2.070 200 A HA 0.363 4.682 4.320 -0.001 0.000 0.220 200 A C 0.940 178.516 177.584 -0.013 0.000 1.159 200 A CA 0.574 52.609 52.037 -0.003 0.000 0.656 200 A CB -0.376 18.635 19.000 0.019 0.000 0.800 200 A HN 0.619 nan 8.150 nan 0.000 0.453 201 L N -0.160 121.046 121.223 -0.028 0.000 2.323 201 L HA 0.355 4.694 4.340 -0.001 0.000 0.265 201 L C -0.713 176.124 176.870 -0.055 0.000 1.012 201 L CA -1.279 53.536 54.840 -0.040 0.000 0.820 201 L CB 1.511 43.538 42.059 -0.052 0.000 1.334 201 L HN 0.291 nan 8.230 nan 0.000 0.427 202 D N 0.406 120.773 120.400 -0.054 0.000 2.344 202 D HA 0.137 4.776 4.640 -0.001 0.000 0.244 202 D C -2.166 174.084 176.300 -0.083 0.000 1.134 202 D CA -1.785 52.180 54.000 -0.059 0.000 0.930 202 D CB 0.901 41.674 40.800 -0.046 0.000 1.175 202 D HN 0.119 nan 8.370 nan 0.000 0.437 203 P HA -0.174 nan 4.420 nan 0.000 0.216 203 P C 1.249 178.477 177.300 -0.120 0.000 1.157 203 P CA 2.744 65.778 63.100 -0.109 0.000 0.880 203 P CB -0.067 31.576 31.700 -0.094 0.000 0.791 204 A N -1.237 121.528 122.820 -0.091 0.000 1.898 204 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 204 A C 2.232 179.758 177.584 -0.096 0.000 1.181 204 A CA 2.356 54.344 52.037 -0.083 0.000 0.620 204 A CB -1.784 17.183 19.000 -0.056 0.000 0.819 204 A HN 0.179 nan 8.150 nan 0.000 0.442 205 T N -0.832 113.667 114.554 -0.092 0.000 2.857 205 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 205 T C 2.030 176.642 174.700 -0.147 0.000 1.048 205 T CA 1.281 63.325 62.100 -0.093 0.000 1.139 205 T CB -0.216 68.612 68.868 -0.067 0.000 0.874 205 T HN 0.594 nan 8.240 nan 0.000 0.455 206 R N 1.256 121.639 120.500 -0.195 0.000 2.083 206 R HA -0.089 4.250 4.340 -0.001 0.000 0.237 206 R C 2.558 178.528 176.300 -0.550 0.000 1.137 206 R CA 1.627 57.512 56.100 -0.358 0.000 0.951 206 R CB -0.510 29.604 30.300 -0.309 0.000 0.851 206 R HN 0.353 nan 8.270 nan 0.000 0.434 207 A N 0.026 122.642 122.820 -0.340 0.000 1.902 207 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 207 A C 2.217 179.709 177.584 -0.154 0.000 1.181 207 A CA 2.036 53.925 52.037 -0.246 0.000 0.623 207 A CB -0.942 17.967 19.000 -0.152 0.000 0.818 207 A HN 0.505 nan 8.150 nan 0.000 0.443 208 T N 0.141 114.621 114.554 -0.124 0.000 2.708 208 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 208 T C 1.851 176.523 174.700 -0.048 0.000 1.037 208 T CA 1.507 63.568 62.100 -0.066 0.000 1.146 208 T CB -0.439 68.397 68.868 -0.054 0.000 0.865 208 T HN 0.323 nan 8.240 nan 0.000 0.435 209 L N 0.994 122.171 121.223 -0.077 0.000 2.013 209 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 209 L C 2.239 179.164 176.870 0.091 0.000 1.073 209 L CA 1.944 56.778 54.840 -0.010 0.000 0.753 209 L CB -0.847 41.201 42.059 -0.019 0.000 0.890 209 L HN 0.473 nan 8.230 nan 0.000 0.432 210 H N -1.342 117.715 119.070 -0.022 0.000 2.321 210 H HA -0.173 4.382 4.556 -0.002 0.000 0.300 210 H C 2.368 177.681 175.328 -0.025 0.000 1.087 210 H CA 1.146 57.180 56.048 -0.023 0.000 1.319 210 H CB -0.051 29.692 29.762 -0.032 0.000 1.379 210 H HN 0.331 nan 8.280 nan 0.000 0.501 211 R N 1.038 121.597 120.500 0.097 0.000 2.080 211 R HA -0.140 4.199 4.340 -0.001 0.000 0.236 211 R C 2.224 178.537 176.300 0.023 0.000 1.137 211 R CA 1.666 57.790 56.100 0.040 0.000 0.943 211 R CB -0.328 29.982 30.300 0.017 0.000 0.846 211 R HN 0.123 nan 8.270 nan 0.000 0.431 212 V N 1.362 121.289 119.914 0.022 0.000 2.407 212 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 212 V C 2.341 178.444 176.094 0.014 0.000 1.055 212 V CA 1.589 63.897 62.300 0.013 0.000 1.049 212 V CB -0.327 31.501 31.823 0.009 0.000 0.662 212 V HN 0.350 nan 8.190 nan 0.000 0.455 213 L N -0.873 120.367 121.223 0.028 0.000 2.156 213 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 213 L C 1.662 178.529 176.870 -0.004 0.000 1.095 213 L CA 0.679 55.529 54.840 0.017 0.000 0.770 213 L CB -0.232 41.846 42.059 0.030 0.000 0.914 213 L HN 0.200 nan 8.230 nan 0.000 0.439 214 R N 0.948 121.442 120.500 -0.010 0.000 2.543 214 R HA -0.007 4.332 4.340 -0.001 0.000 0.277 214 R C -0.418 175.849 176.300 -0.055 0.000 1.074 214 R CA -0.263 55.812 56.100 -0.042 0.000 1.076 214 R CB 0.537 30.807 30.300 -0.050 0.000 0.993 214 R HN -0.124 nan 8.270 nan 0.000 0.459 215 D N 2.575 122.926 120.400 -0.082 0.000 2.411 215 D HA 0.020 4.659 4.640 -0.001 0.000 0.225 215 D C -1.141 174.994 176.300 -0.276 0.000 1.156 215 D CA -0.310 53.635 54.000 -0.092 0.000 0.874 215 D CB 0.630 41.429 40.800 -0.002 0.000 1.034 215 D HN 0.318 nan 8.370 nan 0.000 0.502 216 D N 2.570 122.855 120.400 -0.191 0.000 2.365 216 D HA 0.046 4.685 4.640 -0.001 0.000 0.237 216 D C -0.282 175.908 176.300 -0.185 0.000 1.190 216 D CA -0.324 53.538 54.000 -0.229 0.000 0.867 216 D CB 0.123 40.864 40.800 -0.098 0.000 1.050 216 D HN 0.530 nan 8.370 nan 0.000 0.491 217 H N 0.957 120.028 119.070 0.001 0.000 2.562 217 H HA 0.341 4.896 4.556 -0.002 0.000 0.249 217 H C 0.368 175.697 175.328 0.002 0.000 1.195 217 H CA -0.630 55.418 56.048 0.001 0.000 0.938 217 H CB 0.155 29.917 29.762 -0.001 0.000 1.891 217 H HN 0.097 nan 8.280 nan 0.000 0.595 218 D N 1.258 121.671 120.400 0.022 0.000 2.104 218 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 218 D C 1.163 177.493 176.300 0.049 0.000 0.994 218 D CA 1.463 55.481 54.000 0.031 0.000 0.830 218 D CB 0.069 40.867 40.800 -0.003 0.000 0.959 218 D HN 0.442 nan 8.370 nan 0.000 0.452 219 D N 0.255 120.680 120.400 0.040 0.000 2.097 219 D HA -0.081 4.558 4.640 -0.001 0.000 0.195 219 D C 2.032 178.354 176.300 0.037 0.000 0.989 219 D CA 1.448 55.467 54.000 0.032 0.000 0.827 219 D CB -0.455 40.358 40.800 0.023 0.000 0.966 219 D HN 0.142 nan 8.370 nan 0.000 0.456 220 A N 1.066 123.918 122.820 0.053 0.000 1.908 220 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 220 A C 1.810 179.415 177.584 0.034 0.000 1.181 220 A CA 1.940 54.000 52.037 0.038 0.000 0.627 220 A CB -0.498 18.525 19.000 0.038 0.000 0.818 220 A HN 0.067 nan 8.150 nan 0.000 0.445 221 D N -0.631 119.812 120.400 0.071 0.000 2.097 221 D HA -0.110 4.529 4.640 -0.001 0.000 0.195 221 D C 1.838 178.159 176.300 0.035 0.000 0.989 221 D CA 1.261 55.301 54.000 0.066 0.000 0.827 221 D CB -0.403 40.474 40.800 0.129 0.000 0.966 221 D HN 0.351 nan 8.370 nan 0.000 0.456 222 L N 0.794 122.036 121.223 0.032 0.000 2.072 222 L HA 0.034 4.373 4.340 -0.001 0.000 0.205 222 L C 2.095 178.965 176.870 0.001 0.000 1.079 222 L CA 1.496 56.345 54.840 0.016 0.000 0.752 222 L CB -0.827 41.242 42.059 0.015 0.000 0.906 222 L HN -0.036 nan 8.230 nan 0.000 0.436 223 A N -0.229 122.592 122.820 0.001 0.000 1.883 223 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 223 A C 2.471 180.043 177.584 -0.021 0.000 1.186 223 A CA 2.194 54.226 52.037 -0.009 0.000 0.624 223 A CB -1.310 17.687 19.000 -0.005 0.000 0.822 223 A HN 0.569 nan 8.150 nan 0.000 0.444 224 A N -0.487 122.322 122.820 -0.018 0.000 1.902 224 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 224 A C 2.235 179.794 177.584 -0.042 0.000 1.181 224 A CA 1.736 53.755 52.037 -0.029 0.000 0.623 224 A CB -0.687 18.297 19.000 -0.027 0.000 0.818 224 A HN 0.881 nan 8.150 nan 0.000 0.443 225 L N -0.529 120.673 121.223 -0.033 0.000 1.994 225 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 225 L C 2.668 179.489 176.870 -0.082 0.000 1.071 225 L CA 2.158 56.969 54.840 -0.048 0.000 0.745 225 L CB -0.525 41.523 42.059 -0.020 0.000 0.892 225 L HN 0.316 nan 8.230 nan 0.000 0.431 226 A N 0.029 122.811 122.820 -0.064 0.000 1.883 226 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 226 A C 2.389 179.912 177.584 -0.102 0.000 1.186 226 A CA 2.011 54.001 52.037 -0.078 0.000 0.624 226 A CB -0.685 18.288 19.000 -0.045 0.000 0.822 226 A HN 0.551 nan 8.150 nan 0.000 0.444 227 R N 0.049 120.502 120.500 -0.078 0.000 2.083 227 R HA -0.157 4.182 4.340 -0.001 0.000 0.237 227 R C 2.721 178.955 176.300 -0.111 0.000 1.137 227 R CA 1.936 57.990 56.100 -0.077 0.000 0.951 227 R CB -0.575 29.694 30.300 -0.052 0.000 0.851 227 R HN 0.752 nan 8.270 nan 0.000 0.434 228 S N 0.510 116.137 115.700 -0.123 0.000 2.368 228 S HA -0.093 4.377 4.470 -0.001 0.000 0.225 228 S C 2.106 176.522 174.600 -0.306 0.000 1.030 228 S CA 1.131 59.246 58.200 -0.141 0.000 0.999 228 S CB -0.076 63.062 63.200 -0.104 0.000 0.844 228 S HN 0.380 nan 8.310 nan 0.000 0.459 229 A N 0.670 123.204 122.820 -0.477 0.000 2.178 229 A HA 0.725 5.044 4.320 -0.001 0.000 0.211 229 A C 2.121 179.262 177.584 -0.739 0.000 1.157 229 A CA 0.717 52.105 52.037 -1.082 0.000 0.780 229 A CB -0.649 17.858 19.000 -0.822 0.000 0.828 229 A HN 0.822 nan 8.150 nan 0.000 0.476 230 A N -0.933 121.683 122.820 -0.339 0.000 2.238 230 A HA 0.192 4.511 4.320 -0.001 0.000 0.210 230 A C 0.734 178.264 177.584 -0.090 0.000 1.179 230 A CA -0.117 51.819 52.037 -0.168 0.000 0.827 230 A CB -0.071 18.868 19.000 -0.101 0.000 0.856 230 A HN 0.381 nan 8.150 nan 0.000 0.488 231 Q N 1.122 120.868 119.800 -0.090 0.000 2.274 231 Q HA 0.144 4.483 4.340 -0.001 0.000 0.280 231 Q C -2.418 173.613 176.000 0.051 0.000 1.047 231 Q CA -1.456 54.343 55.803 -0.007 0.000 0.907 231 Q CB -0.209 28.540 28.738 0.017 0.000 1.171 231 Q HN 0.215 nan 8.270 nan 0.000 0.381 232 P HA -0.032 nan 4.420 nan 0.000 0.263 232 P C 0.550 177.913 177.300 0.105 0.000 1.175 232 P CA 1.036 64.180 63.100 0.074 0.000 0.761 232 P CB 0.403 32.133 31.700 0.050 0.000 0.794 233 G N 1.987 110.863 108.800 0.127 0.000 2.141 233 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.231 233 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.231 233 G C 0.640 175.653 174.900 0.188 0.000 0.984 233 G CA -0.017 45.161 45.100 0.129 0.000 0.660 233 G HN 0.472 nan 8.290 nan 0.000 0.525 234 F N 1.236 121.219 119.950 0.056 0.000 2.069 234 F HA 0.015 4.541 4.527 -0.001 0.000 0.298 234 F C 2.473 178.307 175.800 0.057 0.000 1.113 234 F CA 2.522 60.562 58.000 0.066 0.000 1.214 234 F CB -0.303 38.734 39.000 0.061 0.000 0.978 234 F HN 0.260 nan 8.300 nan 0.000 0.474 235 K N -0.104 120.315 120.400 0.032 0.000 2.063 235 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 235 K C 2.236 178.839 176.600 0.006 0.000 1.048 235 K CA 1.297 57.580 56.287 -0.007 0.000 0.928 235 K CB -0.451 32.120 32.500 0.118 0.000 0.713 235 K HN 0.313 nan 8.250 nan 0.000 0.442 236 A N 1.090 123.929 122.820 0.032 0.000 1.933 236 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 236 A C 2.027 179.607 177.584 -0.007 0.000 1.175 236 A CA 1.337 53.390 52.037 0.026 0.000 0.628 236 A CB -0.399 18.625 19.000 0.041 0.000 0.814 236 A HN 0.281 nan 8.150 nan 0.000 0.444 237 R N -0.741 119.754 120.500 -0.009 0.000 2.092 237 R HA 0.000 4.339 4.340 -0.001 0.000 0.231 237 R C 1.956 178.189 176.300 -0.112 0.000 1.119 237 R CA 1.351 57.458 56.100 0.012 0.000 0.970 237 R CB -0.422 29.953 30.300 0.125 0.000 0.864 237 R HN 0.579 nan 8.270 nan 0.000 0.440 238 I N 0.202 120.533 120.570 -0.398 0.000 2.179 238 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 238 I C 2.749 178.561 176.117 -0.508 0.000 1.088 238 I CA 1.219 62.041 61.300 -0.796 0.000 1.357 238 I CB -0.275 37.082 38.000 -1.072 0.000 1.051 238 I HN 0.135 nan 8.210 nan 0.000 0.409 239 R N 0.850 121.214 120.500 -0.227 0.000 2.096 239 R HA -0.284 4.055 4.340 -0.001 0.000 0.240 239 R C 1.988 178.233 176.300 -0.092 0.000 1.139 239 R CA 2.550 58.621 56.100 -0.048 0.000 0.952 239 R CB -0.341 30.005 30.300 0.077 0.000 0.854 239 R HN 0.346 nan 8.270 nan 0.000 0.436 240 D N -0.998 119.366 120.400 -0.061 0.000 2.117 240 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 240 D C 1.808 178.086 176.300 -0.037 0.000 0.987 240 D CA 1.213 55.194 54.000 -0.030 0.000 0.829 240 D CB -0.199 40.609 40.800 0.014 0.000 0.961 240 D HN 0.357 nan 8.370 nan 0.000 0.460 241 Y N 0.818 121.032 120.300 -0.144 0.000 2.181 241 Y HA -0.074 4.475 4.550 -0.001 0.000 0.288 241 Y C 1.761 177.539 175.900 -0.203 0.000 1.146 241 Y CA 1.445 59.468 58.100 -0.127 0.000 1.164 241 Y CB -0.352 38.075 38.460 -0.054 0.000 0.982 241 Y HN 0.036 nan 8.280 nan 0.000 0.515 242 L N -0.141 120.764 121.223 -0.530 0.000 2.291 242 L HA -0.079 4.261 4.340 -0.001 0.000 0.214 242 L C 2.570 179.214 176.870 -0.377 0.000 1.120 242 L CA 0.828 55.313 54.840 -0.591 0.000 0.799 242 L CB -0.723 41.034 42.059 -0.503 0.000 0.925 242 L HN 0.352 nan 8.230 nan 0.000 0.446 243 A N -0.972 121.694 122.820 -0.258 0.000 2.119 243 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 243 A C 1.095 178.579 177.584 -0.166 0.000 1.152 243 A CA 0.105 52.042 52.037 -0.166 0.000 0.708 243 A CB -0.209 18.730 19.000 -0.101 0.000 0.805 243 A HN 0.366 nan 8.150 nan 0.000 0.460 244 Q N 1.247 120.917 119.800 -0.217 0.000 2.274 244 Q HA 0.292 4.631 4.340 -0.001 0.000 0.280 244 Q C -1.897 174.004 176.000 -0.166 0.000 1.047 244 Q CA -1.234 54.469 55.803 -0.167 0.000 0.907 244 Q CB 0.374 29.019 28.738 -0.156 0.000 1.171 244 Q HN 0.445 nan 8.270 nan 0.000 0.381 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 245 P CB 0.000 31.666 31.700 -0.057 0.000 0.726