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 2h6a_1_A DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.601 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 3.481 123.397 119.914 0.002 0.000 4.455 25 V HA 0.129 4.249 4.120 -0.000 0.000 0.244 25 V C -2.582 173.514 176.094 0.003 0.000 0.982 25 V CA -1.006 61.296 62.300 0.003 0.000 1.275 25 V CB 1.127 32.952 31.823 0.003 0.000 0.704 25 V HN 0.226 nan 8.190 nan 0.000 0.476 26 P HA 0.589 nan 4.420 nan 0.000 0.276 26 P C -0.024 177.279 177.300 0.005 0.000 1.252 26 P CA -0.529 62.574 63.100 0.004 0.000 0.802 26 P CB 1.182 32.885 31.700 0.004 0.000 1.035 27 L N 1.478 122.704 121.223 0.005 0.000 2.499 27 L HA 0.133 4.473 4.340 -0.000 0.000 0.281 27 L C -1.367 175.507 176.870 0.007 0.000 1.234 27 L CA -1.483 53.361 54.840 0.006 0.000 0.839 27 L CB -0.815 41.247 42.059 0.006 0.000 1.104 27 L HN 0.393 nan 8.230 nan 0.000 0.500 28 P HA 0.033 nan 4.420 nan 0.000 0.269 28 P C -0.946 176.360 177.300 0.009 0.000 1.215 28 P CA -0.436 62.669 63.100 0.009 0.000 0.780 28 P CB 0.498 32.205 31.700 0.010 0.000 0.898 29 Q N 0.782 120.587 119.800 0.009 0.000 2.454 29 Q HA 0.200 4.539 4.340 -0.000 0.000 0.247 29 Q C 0.423 176.431 176.000 0.013 0.000 1.028 29 Q CA -0.353 55.456 55.803 0.010 0.000 0.910 29 Q CB 0.289 29.032 28.738 0.009 0.000 1.276 29 Q HN 0.438 nan 8.270 nan 0.000 0.489 30 L N 2.006 123.238 121.223 0.015 0.000 2.543 30 L HA -0.029 4.311 4.340 -0.000 0.000 0.285 30 L C 0.656 177.540 176.870 0.023 0.000 1.236 30 L CA 0.711 55.563 54.840 0.020 0.000 0.871 30 L CB -0.009 42.063 42.059 0.021 0.000 1.121 30 L HN 0.283 nan 8.230 nan 0.000 0.501 31 R N 2.744 123.261 120.500 0.029 0.000 2.343 31 R HA 0.545 4.885 4.340 -0.000 0.000 0.320 31 R C -0.281 176.049 176.300 0.050 0.000 0.956 31 R CA -0.670 55.449 56.100 0.032 0.000 0.836 31 R CB 1.586 31.905 30.300 0.030 0.000 1.151 31 R HN 0.725 nan 8.270 nan 0.000 0.450 32 A N 2.618 125.466 122.820 0.047 0.000 2.445 32 A HA -0.018 4.302 4.320 -0.000 0.000 0.242 32 A C -0.720 176.928 177.584 0.108 0.000 1.075 32 A CA -0.115 51.965 52.037 0.071 0.000 0.777 32 A CB 0.085 19.110 19.000 0.041 0.000 1.013 32 A HN 0.711 nan 8.150 nan 0.000 0.493 33 Y N 2.976 123.273 120.300 -0.004 0.000 2.584 33 Y HA 0.365 4.915 4.550 -0.000 0.000 0.351 33 Y C 0.811 176.691 175.900 -0.033 0.000 1.030 33 Y CA 0.111 58.198 58.100 -0.021 0.000 1.332 33 Y CB -0.221 38.242 38.460 0.006 0.000 1.148 33 Y HN 0.713 nan 8.280 nan 0.000 0.528 34 T N 4.200 118.565 114.554 -0.316 0.000 2.895 34 T HA 0.772 5.122 4.350 -0.000 0.000 0.283 34 T C -0.331 174.005 174.700 -0.606 0.000 1.014 34 T CA -0.419 61.454 62.100 -0.378 0.000 1.037 34 T CB 1.481 70.223 68.868 -0.211 0.000 1.006 34 T HN 0.671 nan 8.240 nan 0.000 0.468 35 V N -1.525 118.048 119.914 -0.568 0.000 3.160 35 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 35 V C -0.986 174.720 176.094 -0.646 0.000 1.181 35 V CA -1.385 60.434 62.300 -0.803 0.000 1.047 35 V CB 1.593 32.903 31.823 -0.855 0.000 1.068 35 V HN 0.834 nan 8.190 nan 0.000 0.441 36 D N 1.192 121.048 120.400 -0.908 0.000 2.506 36 D HA 0.308 4.948 4.640 -0.000 0.000 0.234 36 D C 1.317 177.453 176.300 -0.274 0.000 1.143 36 D CA 0.906 54.587 54.000 -0.532 0.000 0.871 36 D CB 1.574 42.068 40.800 -0.511 0.000 1.190 36 D HN 0.980 nan 8.370 nan 0.000 0.459 37 A N 2.499 125.244 122.820 -0.125 0.000 1.917 37 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 37 A C 2.137 179.758 177.584 0.063 0.000 1.182 37 A CA 2.444 54.462 52.037 -0.032 0.000 0.633 37 A CB -0.735 18.252 19.000 -0.022 0.000 0.819 37 A HN 0.618 nan 8.150 nan 0.000 0.448 38 S N -1.711 114.062 115.700 0.122 0.000 2.419 38 S HA -0.210 4.260 4.470 -0.000 0.000 0.235 38 S C 1.557 176.365 174.600 0.347 0.000 1.019 38 S CA 1.334 59.666 58.200 0.219 0.000 0.982 38 S CB -0.735 62.609 63.200 0.239 0.000 0.789 38 S HN 0.668 nan 8.310 nan 0.000 0.490 39 W N 1.409 122.737 121.300 0.047 0.000 2.525 39 W HA 0.353 5.013 4.660 0.001 0.000 0.259 39 W C 1.550 178.089 176.519 0.033 0.000 1.253 39 W CA -0.216 57.174 57.345 0.074 0.000 1.262 39 W CB -0.654 28.850 29.460 0.073 0.000 1.122 39 W HN 0.332 nan 8.180 nan 0.000 0.607 40 L N -0.034 121.322 121.223 0.221 0.000 2.808 40 L HA 0.196 4.535 4.340 -0.000 0.000 0.246 40 L C 0.670 177.552 176.870 0.020 0.000 1.153 40 L CA -0.115 54.780 54.840 0.093 0.000 0.956 40 L CB -0.151 41.938 42.059 0.050 0.000 1.270 40 L HN -0.342 nan 8.230 nan 0.000 0.528 41 Q N 2.301 122.129 119.800 0.046 0.000 2.361 41 Q HA 0.280 4.620 4.340 -0.000 0.000 0.250 41 Q C -2.449 173.512 176.000 -0.065 0.000 1.023 41 Q CA -2.046 53.759 55.803 0.004 0.000 0.915 41 Q CB 0.967 29.738 28.738 0.054 0.000 1.238 41 Q HN -0.074 nan 8.270 nan 0.000 0.451 42 P HA 0.060 nan 4.420 nan 0.000 0.268 42 P C -0.925 176.328 177.300 -0.078 0.000 1.205 42 P CA 0.338 63.209 63.100 -0.381 0.000 0.771 42 P CB 0.505 31.959 31.700 -0.410 0.000 0.858 43 M N 0.784 120.415 119.600 0.052 0.000 2.619 43 M HA 0.823 5.303 4.480 -0.000 0.000 0.297 43 M C -0.754 175.662 176.300 0.192 0.000 1.229 43 M CA -1.321 54.056 55.300 0.129 0.000 0.860 43 M CB 2.299 34.970 32.600 0.118 0.000 1.741 43 M HN 0.157 nan 8.290 nan 0.000 0.462 44 A N 1.257 124.155 122.820 0.129 0.000 2.346 44 A HA 0.668 4.988 4.320 -0.000 0.000 0.252 44 A C -2.490 175.148 177.584 0.091 0.000 1.089 44 A CA -1.213 50.882 52.037 0.095 0.000 0.797 44 A CB -0.868 18.180 19.000 0.080 0.000 1.047 44 A HN 0.639 nan 8.150 nan 0.000 0.494 45 P HA 0.211 nan 4.420 nan 0.000 0.264 45 P C -0.869 176.635 177.300 0.340 0.000 1.193 45 P CA 0.192 63.384 63.100 0.153 0.000 0.763 45 P CB 0.300 31.989 31.700 -0.019 0.000 0.810 46 L N 3.536 124.923 121.223 0.274 0.000 2.298 46 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 46 L C -0.083 176.787 176.870 0.001 0.000 1.013 46 L CA -0.478 54.452 54.840 0.149 0.000 0.824 46 L CB 1.235 43.308 42.059 0.023 0.000 1.221 46 L HN 0.263 nan 8.230 nan 0.000 0.418 47 Q N 3.798 123.394 119.800 -0.339 0.000 2.304 47 Q HA 0.206 4.545 4.340 -0.000 0.000 0.260 47 Q C 0.146 175.886 176.000 -0.433 0.000 0.965 47 Q CA -0.206 55.013 55.803 -0.972 0.000 0.898 47 Q CB 0.926 28.778 28.738 -1.476 0.000 1.196 47 Q HN 0.794 nan 8.270 nan 0.000 0.402 48 I N 1.804 122.146 120.570 -0.379 0.000 3.039 48 I HA 0.302 4.472 4.170 -0.000 0.000 0.270 48 I C 0.709 176.759 176.117 -0.111 0.000 1.150 48 I CA 0.652 61.882 61.300 -0.116 0.000 1.448 48 I CB -0.744 37.197 38.000 -0.098 0.000 1.197 48 I HN 0.641 nan 8.210 nan 0.000 0.450 49 A N 0.194 122.904 122.820 -0.183 0.000 2.529 49 A HA 0.428 4.748 4.320 -0.000 0.000 0.296 49 A C 0.224 177.718 177.584 -0.150 0.000 1.205 49 A CA -0.314 51.660 52.037 -0.106 0.000 0.671 49 A CB 0.373 19.373 19.000 0.001 0.000 1.301 49 A HN 0.042 nan 8.150 nan 0.000 0.450 50 D N -0.221 120.143 120.400 -0.059 0.000 2.149 50 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 50 D C 0.848 177.050 176.300 -0.163 0.000 1.001 50 D CA 2.474 56.397 54.000 -0.128 0.000 0.849 50 D CB -0.117 40.602 40.800 -0.136 0.000 0.939 50 D HN 0.658 nan 8.370 nan 0.000 0.449 51 H N -2.053 117.069 119.070 0.086 0.000 2.755 51 H HA 0.311 4.867 4.556 -0.000 0.000 0.273 51 H C -0.299 175.181 175.328 0.254 0.000 1.055 51 H CA 0.054 56.215 56.048 0.187 0.000 1.191 51 H CB 0.808 30.660 29.762 0.150 0.000 1.536 51 H HN -0.162 nan 8.280 nan 0.000 0.529 52 T N 0.719 115.401 114.554 0.214 0.000 2.809 52 T HA 0.300 4.650 4.350 -0.000 0.000 0.284 52 T C -1.186 173.493 174.700 -0.035 0.000 0.992 52 T CA -0.617 61.620 62.100 0.228 0.000 0.957 52 T CB 1.036 70.094 68.868 0.318 0.000 0.942 52 T HN 0.174 nan 8.240 nan 0.000 0.439 53 W N 1.808 123.108 121.300 -0.001 0.000 2.915 53 W HA 0.554 5.214 4.660 -0.000 0.000 0.337 53 W C -0.231 176.193 176.519 -0.158 0.000 1.102 53 W CA -0.985 56.317 57.345 -0.071 0.000 1.224 53 W CB 1.364 30.782 29.460 -0.069 0.000 1.416 53 W HN 0.401 nan 8.180 nan 0.000 0.503 54 Q N 3.800 123.579 119.800 -0.035 0.000 2.295 54 Q HA 0.359 4.699 4.340 -0.000 0.000 0.259 54 Q C -0.076 175.858 176.000 -0.110 0.000 0.976 54 Q CA 0.367 56.021 55.803 -0.249 0.000 0.923 54 Q CB 0.531 28.845 28.738 -0.707 0.000 1.185 54 Q HN 0.610 nan 8.270 nan 0.000 0.410 55 I N 1.002 121.512 120.570 -0.100 0.000 4.102 55 I HA 0.570 4.740 4.170 -0.000 0.000 0.325 55 I C 0.665 176.775 176.117 -0.013 0.000 1.471 55 I CA -0.506 60.753 61.300 -0.069 0.000 1.133 55 I CB 0.685 38.614 38.000 -0.118 0.000 1.184 55 I HN 0.526 nan 8.210 nan 0.000 0.451 56 G N 1.799 110.604 108.800 0.009 0.000 3.086 56 G HA2 0.478 4.438 3.960 -0.000 0.000 0.159 56 G HA3 0.478 4.438 3.960 -0.000 0.000 0.159 56 G C 0.161 175.185 174.900 0.206 0.000 1.654 56 G CA 0.713 45.889 45.100 0.126 0.000 1.078 56 G HN 0.395 nan 8.290 nan 0.000 0.558 68 D N 0.616 121.137 120.400 0.201 0.000 2.479 68 D HA 0.302 4.942 4.640 -0.000 0.000 0.218 68 D C -0.472 175.799 176.300 -0.049 0.000 1.177 68 D CA 0.215 54.262 54.000 0.079 0.000 0.830 68 D CB 1.053 41.911 40.800 0.097 0.000 1.014 68 D HN 0.109 nan 8.370 nan 0.000 0.503 69 L N 0.649 121.903 121.223 0.051 0.000 2.409 69 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 69 L C 0.061 177.005 176.870 0.124 0.000 0.980 69 L CA -0.472 54.357 54.840 -0.018 0.000 0.826 69 L CB 2.447 44.474 42.059 -0.053 0.000 1.268 69 L HN -0.313 nan 8.230 nan 0.000 0.407 70 T N 2.418 117.058 114.554 0.143 0.000 2.884 70 T HA 0.553 4.903 4.350 -0.000 0.000 0.298 70 T C 0.016 174.740 174.700 0.039 0.000 0.998 70 T CA -0.248 61.940 62.100 0.147 0.000 1.124 70 T CB 1.096 70.080 68.868 0.193 0.000 0.931 70 T HN 0.657 nan 8.240 nan 0.000 0.531 71 A N 3.918 126.700 122.820 -0.064 0.000 2.547 71 A HA 0.592 4.912 4.320 -0.000 0.000 0.279 71 A C -0.813 176.677 177.584 -0.157 0.000 1.088 71 A CA -0.687 51.297 52.037 -0.089 0.000 0.796 71 A CB 0.641 19.619 19.000 -0.037 0.000 1.308 71 A HN 0.780 nan 8.150 nan 0.000 0.415 72 L N 2.710 123.798 121.223 -0.225 0.000 2.272 72 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 72 L C -0.497 176.287 176.870 -0.144 0.000 1.032 72 L CA -0.805 53.918 54.840 -0.196 0.000 0.810 72 L CB 1.544 43.445 42.059 -0.264 0.000 1.205 72 L HN 0.686 nan 8.230 nan 0.000 0.422 73 L N 5.024 126.220 121.223 -0.046 0.000 2.282 73 L HA 0.511 4.851 4.340 -0.000 0.000 0.288 73 L C -0.594 176.320 176.870 0.074 0.000 1.033 73 L CA -0.129 54.691 54.840 -0.033 0.000 0.807 73 L CB 1.608 43.640 42.059 -0.045 0.000 1.209 73 L HN 0.260 nan 8.230 nan 0.000 0.423 74 V N 5.482 125.397 119.914 0.003 0.000 2.357 74 V HA 0.444 4.564 4.120 -0.000 0.000 0.284 74 V C -0.301 175.847 176.094 0.091 0.000 1.018 74 V CA -0.563 61.793 62.300 0.093 0.000 0.841 74 V CB 1.311 33.140 31.823 0.010 0.000 0.991 74 V HN 0.750 nan 8.190 nan 0.000 0.437 75 Q N 2.989 122.900 119.800 0.185 0.000 2.307 75 Q HA 0.656 4.996 4.340 -0.000 0.000 0.262 75 Q C -0.055 176.070 176.000 0.209 0.000 0.961 75 Q CA -0.437 55.447 55.803 0.135 0.000 0.882 75 Q CB 2.402 31.208 28.738 0.113 0.000 1.264 75 Q HN 0.910 nan 8.270 nan 0.000 0.446 76 T N -2.056 112.574 114.554 0.127 0.000 2.901 76 T HA 0.474 4.824 4.350 -0.000 0.000 0.293 76 T C -2.142 172.609 174.700 0.086 0.000 1.084 76 T CA -1.932 60.248 62.100 0.133 0.000 1.008 76 T CB 1.475 70.368 68.868 0.042 0.000 1.170 76 T HN 0.259 nan 8.240 nan 0.000 0.509 77 P HA 0.134 nan 4.420 nan 0.000 0.234 77 P C 0.104 177.419 177.300 0.025 0.000 1.167 77 P CA 0.775 63.904 63.100 0.048 0.000 0.763 77 P CB 0.024 31.754 31.700 0.051 0.000 0.835 78 D N -0.343 120.068 120.400 0.019 0.000 2.788 78 D HA 0.394 5.033 4.640 -0.000 0.000 0.289 78 D C 0.617 176.915 176.300 -0.003 0.000 1.340 78 D CA 0.080 54.084 54.000 0.006 0.000 0.831 78 D CB 0.038 40.840 40.800 0.004 0.000 1.103 78 D HN 0.117 nan 8.370 nan 0.000 0.476 79 G N -0.171 108.627 108.800 -0.004 0.000 2.525 79 G HA2 0.362 4.322 3.960 -0.000 0.000 0.685 79 G HA3 0.362 4.322 3.960 -0.000 0.000 0.685 79 G C -0.803 174.084 174.900 -0.022 0.000 1.290 79 G CA -0.484 44.603 45.100 -0.021 0.000 0.915 79 G HN 0.516 nan 8.290 nan 0.000 0.548 80 A N -1.206 121.585 122.820 -0.050 0.000 2.354 80 A HA 0.964 5.283 4.320 -0.000 0.000 0.321 80 A C -0.310 177.201 177.584 -0.121 0.000 1.125 80 A CA -0.211 51.786 52.037 -0.066 0.000 0.799 80 A CB 2.151 21.107 19.000 -0.074 0.000 1.293 80 A HN 1.974 nan 8.150 nan 0.000 0.452 81 V N 1.358 121.173 119.914 -0.164 0.000 2.656 81 V HA 0.519 4.638 4.120 -0.000 0.000 0.307 81 V C -1.011 174.900 176.094 -0.306 0.000 1.051 81 V CA -0.490 61.624 62.300 -0.309 0.000 0.893 81 V CB 1.530 33.036 31.823 -0.529 0.000 0.999 81 V HN 0.816 nan 8.190 nan 0.000 0.426 82 L N 5.689 126.720 121.223 -0.319 0.000 2.313 82 L HA 0.688 5.028 4.340 -0.000 0.000 0.283 82 L C -1.036 175.628 176.870 -0.344 0.000 1.013 82 L CA -0.092 54.582 54.840 -0.276 0.000 0.816 82 L CB 1.409 43.353 42.059 -0.192 0.000 1.236 82 L HN 0.551 nan 8.230 nan 0.000 0.419 83 L N 5.493 126.514 121.223 -0.336 0.000 2.277 83 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 83 L C -0.676 176.126 176.870 -0.114 0.000 1.028 83 L CA -0.374 54.297 54.840 -0.281 0.000 0.835 83 L CB 0.818 42.682 42.059 -0.325 0.000 1.215 83 L HN 0.617 nan 8.230 nan 0.000 0.425 84 D N 2.301 122.686 120.400 -0.025 0.000 10.873 84 D HA -0.126 4.513 4.640 -0.000 0.000 0.355 84 D C 0.635 176.926 176.300 -0.016 0.000 3.125 84 D CA 1.330 55.349 54.000 0.032 0.000 2.637 84 D CB -0.035 40.855 40.800 0.148 0.000 1.188 84 D HN 0.771 nan 8.370 nan 0.000 0.939 85 G N -0.335 108.464 108.800 -0.002 0.000 3.342 85 G HA2 0.585 4.545 3.960 -0.000 0.000 0.252 85 G HA3 0.585 4.545 3.960 -0.000 0.000 0.252 85 G C 0.858 175.766 174.900 0.015 0.000 1.011 85 G CA 1.150 46.245 45.100 -0.009 0.000 0.869 85 G HN 1.271 nan 8.290 nan 0.000 0.514 86 G N 0.801 109.614 108.800 0.022 0.000 2.509 86 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.259 86 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.259 86 G C 0.398 175.285 174.900 -0.022 0.000 1.169 86 G CA 0.165 45.269 45.100 0.006 0.000 0.953 86 G HN 0.264 nan 8.290 nan 0.000 0.563 90 Q N 0.398 120.240 119.800 0.071 0.000 2.444 90 Q HA 0.160 4.500 4.340 -0.000 0.000 0.206 90 Q C 1.154 177.191 176.000 0.063 0.000 0.948 90 Q CA 0.680 56.519 55.803 0.060 0.000 0.946 90 Q CB -0.128 28.639 28.738 0.049 0.000 1.027 90 Q HN 0.455 nan 8.270 nan 0.000 0.513 91 M N 0.204 119.847 119.600 0.071 0.000 2.561 91 M HA 0.168 4.648 4.480 -0.000 0.000 0.238 91 M C 1.885 178.244 176.300 0.098 0.000 1.131 91 M CA 0.492 55.852 55.300 0.100 0.000 1.046 91 M CB 0.101 32.767 32.600 0.109 0.000 1.532 91 M HN 0.310 nan 8.290 nan 0.000 0.497 92 A N 0.146 123.002 122.820 0.061 0.000 1.892 92 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 92 A C 2.296 179.896 177.584 0.026 0.000 1.188 92 A CA 2.322 54.379 52.037 0.034 0.000 0.631 92 A CB -0.753 18.263 19.000 0.027 0.000 0.822 92 A HN 0.409 nan 8.150 nan 0.000 0.447 93 S N -1.633 114.093 115.700 0.043 0.000 2.383 93 S HA -0.134 4.335 4.470 -0.000 0.000 0.227 93 S C 1.900 176.523 174.600 0.038 0.000 1.026 93 S CA 1.438 59.656 58.200 0.031 0.000 0.981 93 S CB -0.479 62.743 63.200 0.037 0.000 0.818 93 S HN 0.865 nan 8.310 nan 0.000 0.472 94 H N 1.791 120.856 119.070 -0.008 0.000 2.319 94 H HA 0.030 4.586 4.556 0.000 0.000 0.299 94 H C 1.835 177.148 175.328 -0.025 0.000 1.092 94 H CA 1.662 57.703 56.048 -0.011 0.000 1.302 94 H CB -0.513 29.249 29.762 0.001 0.000 1.373 94 H HN 0.265 nan 8.280 nan 0.000 0.497 95 L N -0.219 120.901 121.223 -0.172 0.000 2.012 95 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 95 L C 2.661 179.409 176.870 -0.202 0.000 1.073 95 L CA 1.338 56.045 54.840 -0.222 0.000 0.748 95 L CB -0.526 41.480 42.059 -0.088 0.000 0.891 95 L HN 0.323 nan 8.230 nan 0.000 0.431 96 L N -0.597 120.549 121.223 -0.128 0.000 2.083 96 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 96 L C 2.265 179.060 176.870 -0.126 0.000 1.083 96 L CA 1.079 55.853 54.840 -0.109 0.000 0.752 96 L CB -0.684 41.335 42.059 -0.066 0.000 0.899 96 L HN 0.287 nan 8.230 nan 0.000 0.433 97 D N -0.087 120.232 120.400 -0.135 0.000 2.097 97 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 97 D C 2.002 178.197 176.300 -0.176 0.000 0.989 97 D CA 1.069 54.993 54.000 -0.126 0.000 0.827 97 D CB -0.296 40.453 40.800 -0.085 0.000 0.966 97 D HN 0.215 nan 8.370 nan 0.000 0.456 98 N N 0.076 118.611 118.700 -0.276 0.000 2.188 98 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 98 N C 1.914 177.276 175.510 -0.247 0.000 1.018 98 N CA 0.562 53.446 53.050 -0.276 0.000 0.858 98 N CB -0.216 38.055 38.487 -0.361 0.000 0.989 98 N HN 0.257 nan 8.380 nan 0.000 0.426 99 M N 0.637 120.105 119.600 -0.220 0.000 2.080 99 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 99 M C 2.147 178.338 176.300 -0.182 0.000 1.068 99 M CA 1.476 56.658 55.300 -0.197 0.000 1.109 99 M CB -0.242 32.264 32.600 -0.156 0.000 1.342 99 M HN 0.062 nan 8.290 nan 0.000 0.405 100 K N 0.615 120.925 120.400 -0.150 0.000 2.026 100 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 100 K C 1.954 178.470 176.600 -0.140 0.000 1.048 100 K CA 1.559 57.771 56.287 -0.125 0.000 0.929 100 K CB -0.157 32.285 32.500 -0.096 0.000 0.713 100 K HN 0.288 nan 8.250 nan 0.000 0.439 101 A N 1.457 124.183 122.820 -0.157 0.000 1.986 101 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 101 A C 1.885 179.328 177.584 -0.234 0.000 1.171 101 A CA 1.292 53.228 52.037 -0.168 0.000 0.640 101 A CB -0.374 18.528 19.000 -0.163 0.000 0.811 101 A HN 0.261 nan 8.150 nan 0.000 0.451 102 R N -1.558 118.762 120.500 -0.301 0.000 2.297 102 R HA 0.108 4.448 4.340 -0.000 0.000 0.197 102 R C 1.338 177.482 176.300 -0.261 0.000 0.943 102 R CA 0.806 56.667 56.100 -0.399 0.000 1.038 102 R CB -0.324 29.657 30.300 -0.532 0.000 0.957 102 R HN 0.846 nan 8.270 nan 0.000 0.484 103 G N 0.605 109.295 108.800 -0.183 0.000 2.157 103 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 103 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 103 G C 0.050 174.883 174.900 -0.111 0.000 0.979 103 G CA 0.077 45.102 45.100 -0.125 0.000 0.650 103 G HN 0.147 nan 8.290 nan 0.000 0.529 104 V N 2.657 122.492 119.914 -0.131 0.000 2.348 104 V HA 0.591 4.711 4.120 -0.000 0.000 0.270 104 V C 1.121 177.157 176.094 -0.097 0.000 1.037 104 V CA 0.180 62.414 62.300 -0.110 0.000 0.872 104 V CB 0.893 32.640 31.823 -0.127 0.000 1.002 104 V HN 0.694 nan 8.190 nan 0.000 0.464 105 T N 3.366 117.874 114.554 -0.076 0.000 2.874 105 T HA 0.352 4.702 4.350 -0.000 0.000 0.281 105 T C -1.602 173.060 174.700 -0.063 0.000 0.994 105 T CA -1.795 60.265 62.100 -0.066 0.000 1.015 105 T CB 1.579 70.416 68.868 -0.052 0.000 1.028 105 T HN 0.360 nan 8.240 nan 0.000 0.523 106 P HA -0.173 nan 4.420 nan 0.000 0.216 106 P C 1.581 178.852 177.300 -0.049 0.000 1.154 106 P CA 1.466 64.535 63.100 -0.052 0.000 0.865 106 P CB -0.086 31.589 31.700 -0.042 0.000 0.789 107 R N -0.680 119.794 120.500 -0.043 0.000 2.152 107 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 107 R C 1.433 177.707 176.300 -0.043 0.000 1.117 107 R CA 1.725 57.802 56.100 -0.039 0.000 0.981 107 R CB -1.318 28.962 30.300 -0.032 0.000 0.870 107 R HN 0.106 nan 8.270 nan 0.000 0.451 108 D N 0.624 120.995 120.400 -0.049 0.000 2.277 108 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 108 D C 0.085 176.348 176.300 -0.061 0.000 0.962 108 D CA 0.485 54.455 54.000 -0.051 0.000 0.865 108 D CB -0.009 40.758 40.800 -0.054 0.000 0.939 108 D HN 0.129 nan 8.370 nan 0.000 0.510 109 L N 1.494 122.676 121.223 -0.069 0.000 2.407 109 L HA 0.138 4.477 4.340 -0.000 0.000 0.282 109 L C 1.161 177.980 176.870 -0.085 0.000 1.110 109 L CA 0.175 54.964 54.840 -0.085 0.000 0.863 109 L CB 0.360 42.364 42.059 -0.090 0.000 1.207 109 L HN -0.258 nan 8.230 nan 0.000 0.454 110 R N 3.461 123.904 120.500 -0.094 0.000 2.156 110 R HA 0.288 4.628 4.340 -0.000 0.000 0.207 110 R C -0.665 175.566 176.300 -0.115 0.000 1.040 110 R CA 0.132 56.179 56.100 -0.089 0.000 1.013 110 R CB 0.309 30.563 30.300 -0.077 0.000 0.931 110 R HN 0.478 nan 8.270 nan 0.000 0.465 111 L N 0.539 121.664 121.223 -0.163 0.000 2.493 111 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 111 L C -1.574 175.139 176.870 -0.262 0.000 0.954 111 L CA -0.534 54.176 54.840 -0.217 0.000 0.844 111 L CB 2.052 43.940 42.059 -0.285 0.000 1.302 111 L HN -0.109 nan 8.230 nan 0.000 0.405 112 I N 5.581 126.012 120.570 -0.232 0.000 2.378 112 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 112 I C -0.711 175.231 176.117 -0.291 0.000 0.992 112 I CA -0.483 60.673 61.300 -0.240 0.000 1.154 112 I CB 1.551 39.466 38.000 -0.141 0.000 1.315 112 I HN 0.474 nan 8.210 nan 0.000 0.448 113 L N 6.674 127.649 121.223 -0.413 0.000 2.322 113 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 113 L C -0.747 176.015 176.870 -0.180 0.000 1.012 113 L CA -0.856 53.703 54.840 -0.468 0.000 0.815 113 L CB 1.947 43.283 42.059 -1.204 0.000 1.295 113 L HN 0.404 nan 8.230 nan 0.000 0.438 114 L N -0.108 121.171 121.223 0.093 0.000 2.388 114 L HA 0.385 4.725 4.340 -0.000 0.000 0.264 114 L C 0.771 177.856 176.870 0.357 0.000 0.998 114 L CA -0.353 54.596 54.840 0.183 0.000 0.817 114 L CB 2.345 44.473 42.059 0.114 0.000 1.338 114 L HN 0.805 nan 8.230 nan 0.000 0.414 115 S N -0.077 115.745 115.700 0.204 0.000 2.325 115 S HA 0.023 4.493 4.470 -0.000 0.000 0.214 115 S C 0.433 175.103 174.600 0.117 0.000 1.031 115 S CA 0.537 58.791 58.200 0.089 0.000 0.972 115 S CB -0.215 62.860 63.200 -0.209 0.000 0.908 115 S HN 0.808 nan 8.310 nan 0.000 0.453 116 H N -1.278 117.789 119.070 -0.005 0.000 3.037 116 H HA 0.674 5.230 4.556 -0.000 0.000 0.355 116 H C -1.182 174.187 175.328 0.069 0.000 1.263 116 H CA -0.581 55.470 56.048 0.006 0.000 1.129 116 H CB 1.270 31.017 29.762 -0.025 0.000 1.861 116 H HN 0.268 nan 8.280 nan 0.000 0.546 117 A N 2.198 125.086 122.820 0.114 0.000 3.197 117 A HA 0.190 4.510 4.320 -0.000 0.000 0.263 117 A C -0.365 177.409 177.584 0.316 0.000 1.524 117 A CA -0.345 51.785 52.037 0.155 0.000 1.176 117 A CB -1.392 17.741 19.000 0.222 0.000 1.096 117 A HN 0.689 nan 8.150 nan 0.000 0.655 118 H N -1.004 118.187 119.070 0.203 0.000 2.496 118 H HA 0.418 4.974 4.556 0.000 0.000 0.342 118 H C 1.584 176.811 175.328 -0.169 0.000 1.170 118 H CA -0.402 55.800 56.048 0.256 0.000 1.274 118 H CB 1.654 31.738 29.762 0.536 0.000 1.538 118 H HN 0.401 nan 8.280 nan 0.000 0.542 119 A N 1.611 124.447 122.820 0.026 0.000 1.986 119 A HA -0.253 4.066 4.320 -0.000 0.000 0.220 119 A C 1.504 179.030 177.584 -0.096 0.000 1.171 119 A CA 2.108 54.046 52.037 -0.164 0.000 0.640 119 A CB -0.515 18.587 19.000 0.170 0.000 0.811 119 A HN 0.864 nan 8.150 nan 0.000 0.451 120 D N -2.173 118.207 120.400 -0.033 0.000 2.349 120 D HA -0.040 4.600 4.640 -0.000 0.000 0.224 120 D C 1.088 177.011 176.300 -0.628 0.000 1.029 120 D CA 0.957 54.860 54.000 -0.162 0.000 0.879 120 D CB -0.350 40.505 40.800 0.092 0.000 0.906 120 D HN 0.662 nan 8.370 nan 0.000 0.528 121 H N -0.538 118.470 119.070 -0.103 0.000 3.067 121 H HA 0.454 5.011 4.556 0.000 0.000 0.241 121 H C 1.235 176.456 175.328 -0.178 0.000 0.961 121 H CA 0.632 56.578 56.048 -0.170 0.000 1.123 121 H CB 0.368 29.953 29.762 -0.294 0.000 1.448 121 H HN 0.244 nan 8.280 nan 0.000 0.457 122 A N 1.177 123.878 122.820 -0.199 0.000 2.348 122 A HA 0.319 4.639 4.320 -0.000 0.000 0.224 122 A C 2.333 179.690 177.584 -0.378 0.000 1.227 122 A CA 0.687 52.568 52.037 -0.260 0.000 0.885 122 A CB -0.493 18.344 19.000 -0.271 0.000 0.933 122 A HN 0.330 nan 8.150 nan 0.000 0.506 123 G N 2.029 110.607 108.800 -0.369 0.000 2.624 123 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.221 123 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.221 123 G C -0.181 174.711 174.900 -0.013 0.000 1.169 123 G CA 1.664 46.640 45.100 -0.207 0.000 0.771 123 G HN 0.544 nan 8.290 nan 0.000 0.598 124 P HA 0.245 nan 4.420 nan 0.000 0.262 124 P C 1.557 178.876 177.300 0.032 0.000 1.304 124 P CA -0.133 62.986 63.100 0.033 0.000 0.859 124 P CB 0.641 32.355 31.700 0.023 0.000 1.310 125 V N 1.187 121.120 119.914 0.031 0.000 2.287 125 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 125 V C 2.772 178.894 176.094 0.046 0.000 1.053 125 V CA 2.505 64.823 62.300 0.030 0.000 1.027 125 V CB -1.473 30.373 31.823 0.038 0.000 0.646 125 V HN 0.150 nan 8.190 nan 0.000 0.447 126 A N -0.505 122.365 122.820 0.083 0.000 1.877 126 A HA -0.295 4.024 4.320 -0.000 0.000 0.216 126 A C 2.295 179.904 177.584 0.041 0.000 1.186 126 A CA 2.122 54.199 52.037 0.066 0.000 0.620 126 A CB -0.561 18.489 19.000 0.083 0.000 0.822 126 A HN 0.633 nan 8.150 nan 0.000 0.443 127 E N -0.203 120.023 120.200 0.044 0.000 2.077 127 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 127 E C 1.967 178.574 176.600 0.012 0.000 0.989 127 E CA 1.106 57.523 56.400 0.028 0.000 0.800 127 E CB -0.229 29.491 29.700 0.034 0.000 0.746 127 E HN 0.619 nan 8.360 nan 0.000 0.452 128 L N 0.680 121.907 121.223 0.006 0.000 2.042 128 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 128 L C 2.635 179.494 176.870 -0.017 0.000 1.076 128 L CA 1.511 56.343 54.840 -0.013 0.000 0.749 128 L CB -0.373 41.671 42.059 -0.025 0.000 0.893 128 L HN 0.097 nan 8.230 nan 0.000 0.432 129 K N -0.284 120.110 120.400 -0.009 0.000 2.103 129 K HA -0.170 4.149 4.320 -0.000 0.000 0.207 129 K C 2.224 178.818 176.600 -0.009 0.000 1.048 129 K CA 1.236 57.516 56.287 -0.011 0.000 0.930 129 K CB -0.153 32.346 32.500 -0.002 0.000 0.716 129 K HN 0.315 nan 8.250 nan 0.000 0.444 130 R N 0.446 120.945 120.500 -0.002 0.000 2.115 130 R HA -0.044 4.295 4.340 -0.000 0.000 0.230 130 R C 1.962 178.257 176.300 -0.008 0.000 1.111 130 R CA 1.058 57.157 56.100 -0.002 0.000 0.976 130 R CB -0.019 30.283 30.300 0.004 0.000 0.870 130 R HN 0.141 nan 8.270 nan 0.000 0.445 131 R N 0.027 120.520 120.500 -0.011 0.000 2.362 131 R HA 0.056 4.396 4.340 -0.000 0.000 0.227 131 R C 0.462 176.748 176.300 -0.025 0.000 0.905 131 R CA 0.526 56.617 56.100 -0.016 0.000 1.067 131 R CB 0.841 31.132 30.300 -0.014 0.000 1.078 131 R HN 0.192 nan 8.270 nan 0.000 0.516 132 T N -5.424 109.113 114.554 -0.028 0.000 2.804 132 T HA 0.357 4.707 4.350 -0.000 0.000 0.290 132 T C 0.943 175.621 174.700 -0.035 0.000 1.099 132 T CA -0.604 61.474 62.100 -0.037 0.000 1.011 132 T CB 1.792 70.631 68.868 -0.048 0.000 1.291 132 T HN -0.026 nan 8.240 nan 0.000 0.523 133 G N -0.160 108.616 108.800 -0.040 0.000 2.956 133 G HA2 0.425 4.385 3.960 -0.000 0.000 0.207 133 G HA3 0.425 4.385 3.960 -0.000 0.000 0.207 133 G C 0.656 175.528 174.900 -0.046 0.000 1.162 133 G CA 0.081 45.158 45.100 -0.039 0.000 0.796 133 G HN 1.187 nan 8.290 nan 0.000 0.527 134 A N 0.433 123.221 122.820 -0.053 0.000 2.477 134 A HA 0.541 4.861 4.320 -0.000 0.000 0.246 134 A C 0.386 177.936 177.584 -0.057 0.000 1.078 134 A CA 0.067 52.064 52.037 -0.067 0.000 0.770 134 A CB 0.461 19.414 19.000 -0.079 0.000 1.011 134 A HN 0.321 nan 8.150 nan 0.000 0.494 135 K N 1.229 121.589 120.400 -0.066 0.000 2.208 135 K HA 0.588 4.907 4.320 -0.000 0.000 0.247 135 K C -1.168 175.391 176.600 -0.070 0.000 0.953 135 K CA -0.744 55.511 56.287 -0.053 0.000 0.837 135 K CB 2.198 34.672 32.500 -0.044 0.000 1.131 135 K HN 0.403 nan 8.250 nan 0.000 0.431 136 V N 1.843 121.729 119.914 -0.047 0.000 2.394 136 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 136 V C -0.406 175.671 176.094 -0.029 0.000 1.031 136 V CA -0.668 61.604 62.300 -0.047 0.000 0.881 136 V CB 1.282 33.097 31.823 -0.014 0.000 0.982 136 V HN 0.887 nan 8.190 nan 0.000 0.451 137 A N 4.312 127.105 122.820 -0.045 0.000 2.318 137 A HA 0.990 5.310 4.320 -0.000 0.000 0.324 137 A C -0.124 177.522 177.584 0.104 0.000 1.170 137 A CA -0.019 52.031 52.037 0.022 0.000 0.810 137 A CB 1.370 20.373 19.000 0.005 0.000 1.198 137 A HN 1.469 nan 8.150 nan 0.000 0.484 138 A N 2.375 125.281 122.820 0.143 0.000 2.610 138 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 138 A C -0.520 177.143 177.584 0.131 0.000 1.086 138 A CA -0.668 51.475 52.037 0.177 0.000 0.677 138 A CB 0.738 19.805 19.000 0.112 0.000 1.278 138 A HN 1.284 nan 8.150 nan 0.000 0.414 139 N N 0.463 119.197 118.700 0.056 0.000 2.381 139 N HA 0.459 5.199 4.740 -0.000 0.000 0.254 139 N C 1.087 176.578 175.510 -0.032 0.000 1.264 139 N CA 0.198 53.239 53.050 -0.015 0.000 0.942 139 N CB 0.503 38.757 38.487 -0.389 0.000 1.190 139 N HN 0.944 nan 8.380 nan 0.000 0.495 140 A N -0.136 122.675 122.820 -0.015 0.000 1.902 140 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 140 A C 1.884 179.439 177.584 -0.049 0.000 1.181 140 A CA 1.226 53.255 52.037 -0.012 0.000 0.623 140 A CB -0.675 18.329 19.000 0.008 0.000 0.818 140 A HN 0.752 nan 8.150 nan 0.000 0.443 141 E N 0.136 120.273 120.200 -0.104 0.000 2.051 141 E HA -0.117 4.232 4.350 -0.000 0.000 0.192 141 E C 2.396 178.951 176.600 -0.076 0.000 0.991 141 E CA 1.459 57.791 56.400 -0.112 0.000 0.799 141 E CB -0.503 29.094 29.700 -0.171 0.000 0.748 141 E HN 0.558 nan 8.360 nan 0.000 0.449 142 S N 0.963 116.614 115.700 -0.083 0.000 2.368 142 S HA -0.137 4.332 4.470 -0.000 0.000 0.225 142 S C 2.093 176.711 174.600 0.030 0.000 1.030 142 S CA 1.057 59.250 58.200 -0.012 0.000 0.999 142 S CB -0.194 63.004 63.200 -0.003 0.000 0.844 142 S HN 0.398 nan 8.310 nan 0.000 0.459 143 A N 1.520 124.351 122.820 0.018 0.000 1.883 143 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 143 A C 2.472 180.071 177.584 0.024 0.000 1.186 143 A CA 1.909 53.964 52.037 0.031 0.000 0.624 143 A CB -1.136 17.879 19.000 0.025 0.000 0.822 143 A HN 0.569 nan 8.150 nan 0.000 0.444 144 V N -2.149 117.767 119.914 0.004 0.000 2.427 144 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 144 V C 2.261 178.357 176.094 0.005 0.000 1.051 144 V CA 2.025 64.323 62.300 -0.004 0.000 1.048 144 V CB -0.903 30.906 31.823 -0.022 0.000 0.666 144 V HN 0.339 nan 8.190 nan 0.000 0.456 145 L N -0.144 121.092 121.223 0.022 0.000 2.056 145 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 145 L C 2.287 179.212 176.870 0.091 0.000 1.078 145 L CA 2.209 57.083 54.840 0.056 0.000 0.749 145 L CB -0.783 41.328 42.059 0.088 0.000 0.901 145 L HN 0.410 nan 8.230 nan 0.000 0.433 146 L N -0.122 121.180 121.223 0.131 0.000 2.046 146 L HA -0.087 4.252 4.340 -0.000 0.000 0.208 146 L C 2.449 179.355 176.870 0.060 0.000 1.077 146 L CA 1.988 56.938 54.840 0.183 0.000 0.747 146 L CB -0.862 41.300 42.059 0.173 0.000 0.896 146 L HN 0.274 nan 8.230 nan 0.000 0.432 147 A N 0.174 123.011 122.820 0.029 0.000 2.015 147 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 147 A C 2.170 179.731 177.584 -0.039 0.000 1.163 147 A CA 1.459 53.495 52.037 -0.001 0.000 0.646 147 A CB -0.635 18.366 19.000 0.002 0.000 0.806 147 A HN 0.665 nan 8.150 nan 0.000 0.448 148 R N -1.143 119.323 120.500 -0.056 0.000 2.388 148 R HA 0.347 4.686 4.340 -0.000 0.000 0.247 148 R C 0.929 177.115 176.300 -0.190 0.000 0.931 148 R CA 0.545 56.591 56.100 -0.090 0.000 1.082 148 R CB -0.717 29.547 30.300 -0.059 0.000 1.135 148 R HN 0.611 nan 8.270 nan 0.000 0.525 149 G N 0.721 109.327 108.800 -0.323 0.000 2.283 149 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 149 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 149 G C 0.874 175.202 174.900 -0.954 0.000 1.029 149 G CA 0.388 45.002 45.100 -0.811 0.000 0.840 149 G HN 0.993 nan 8.290 nan 0.000 0.505 150 G N -1.827 106.712 108.800 -0.436 0.000 2.184 150 G HA2 0.020 3.980 3.960 -0.000 0.000 0.264 150 G HA3 0.020 3.980 3.960 -0.000 0.000 0.264 150 G C 1.002 175.913 174.900 0.019 0.000 0.975 150 G CA 1.436 46.535 45.100 -0.002 0.000 0.642 150 G HN 2.436 nan 8.290 nan 0.000 0.536 151 S N -0.288 115.373 115.700 -0.065 0.000 2.608 151 S HA 0.429 4.898 4.470 -0.000 0.000 0.261 151 S C 0.543 175.138 174.600 -0.010 0.000 1.314 151 S CA 0.880 59.064 58.200 -0.026 0.000 0.992 151 S CB 1.306 64.476 63.200 -0.049 0.000 0.935 151 S HN 1.403 nan 8.310 nan 0.000 0.564 152 D N -0.054 120.341 120.400 -0.008 0.000 2.692 152 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 152 D C -0.551 175.727 176.300 -0.036 0.000 1.172 152 D CA 1.151 55.137 54.000 -0.024 0.000 0.636 152 D CB -1.705 39.073 40.800 -0.036 0.000 1.028 152 D HN 0.801 nan 8.370 nan 0.000 0.419 153 D N -0.740 119.656 120.400 -0.007 0.000 2.414 153 D HA 0.112 4.752 4.640 -0.000 0.000 0.242 153 D C 1.889 178.083 176.300 -0.178 0.000 1.129 153 D CA -0.370 53.606 54.000 -0.039 0.000 0.885 153 D CB 0.556 41.382 40.800 0.044 0.000 1.198 153 D HN 0.206 nan 8.370 nan 0.000 0.437 154 L N 2.574 123.609 121.223 -0.314 0.000 2.127 154 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 154 L C 1.528 177.966 176.870 -0.721 0.000 1.089 154 L CA 1.050 55.570 54.840 -0.532 0.000 0.757 154 L CB -0.480 41.163 42.059 -0.692 0.000 0.899 154 L HN 0.644 nan 8.230 nan 0.000 0.434 155 H N -2.591 116.217 119.070 -0.436 0.000 2.594 155 H HA 0.125 4.680 4.556 -0.000 0.000 0.274 155 H C 1.611 176.844 175.328 -0.158 0.000 0.982 155 H CA 0.482 56.255 56.048 -0.457 0.000 1.228 155 H CB 0.406 29.577 29.762 -0.986 0.000 1.447 155 H HN 0.208 nan 8.280 nan 0.000 0.485 156 F N 1.063 121.043 119.950 0.049 0.000 2.749 156 F HA 0.368 4.895 4.527 0.000 0.000 0.300 156 F C 1.635 177.436 175.800 0.002 0.000 1.103 156 F CA 0.340 58.358 58.000 0.030 0.000 1.342 156 F CB -0.113 38.874 39.000 -0.021 0.000 1.098 156 F HN 0.172 nan 8.300 nan 0.000 0.586 161 G N 0.467 109.303 108.800 0.060 0.000 2.422 161 G HA2 0.018 3.978 3.960 -0.000 0.000 0.218 161 G HA3 0.018 3.978 3.960 -0.000 0.000 0.218 161 G C 0.775 175.644 174.900 -0.051 0.000 1.140 161 G CA 0.562 45.674 45.100 0.020 0.000 0.775 161 G HN 0.302 nan 8.290 nan 0.000 0.545 162 I N 1.833 122.353 120.570 -0.082 0.000 2.521 162 I HA 0.295 4.464 4.170 -0.000 0.000 0.277 162 I C -0.245 175.868 176.117 -0.007 0.000 1.054 162 I CA -0.502 60.656 61.300 -0.237 0.000 1.117 162 I CB 1.816 39.400 38.000 -0.693 0.000 1.217 162 I HN 0.045 nan 8.210 nan 0.000 0.469 163 T N 1.706 116.293 114.554 0.054 0.000 2.926 163 T HA 0.827 5.177 4.350 -0.000 0.000 0.289 163 T C -0.730 174.090 174.700 0.200 0.000 1.054 163 T CA -0.657 61.486 62.100 0.072 0.000 1.015 163 T CB 2.343 71.200 68.868 -0.018 0.000 1.167 163 T HN 0.447 nan 8.240 nan 0.000 0.526 164 Y N -3.059 117.276 120.300 0.058 0.000 2.725 164 Y HA 0.734 5.284 4.550 -0.001 0.000 0.333 164 Y C -3.362 172.570 175.900 0.054 0.000 1.242 164 Y CA -2.929 55.211 58.100 0.065 0.000 1.059 164 Y CB -0.273 38.236 38.460 0.080 0.000 1.306 164 Y HN 0.467 nan 8.280 nan 0.000 0.454 165 P HA 0.164 nan 4.420 nan 0.000 0.267 165 P C -2.424 174.900 177.300 0.040 0.000 1.209 165 P CA -0.479 62.667 63.100 0.077 0.000 0.763 165 P CB 0.371 32.142 31.700 0.118 0.000 0.816 169 N N 0.722 119.442 118.700 0.034 0.000 2.473 169 N HA 0.608 5.348 4.740 -0.000 0.000 0.291 169 N C 0.117 175.643 175.510 0.027 0.000 1.083 169 N CA 0.299 53.364 53.050 0.026 0.000 0.951 169 N CB 1.897 40.393 38.487 0.015 0.000 1.164 169 N HN 1.020 nan 8.380 nan 0.000 0.480 170 A N 0.814 123.651 122.820 0.028 0.000 2.371 170 A HA 0.196 4.516 4.320 -0.000 0.000 0.257 170 A C 0.558 178.153 177.584 0.018 0.000 1.089 170 A CA -0.226 51.827 52.037 0.026 0.000 0.794 170 A CB 0.373 19.395 19.000 0.037 0.000 1.029 170 A HN 0.647 nan 8.150 nan 0.000 0.488 171 D N -0.085 120.322 120.400 0.011 0.000 2.366 171 D HA 0.087 4.727 4.640 -0.000 0.000 0.205 171 D C 0.543 176.851 176.300 0.013 0.000 1.022 171 D CA 0.687 54.691 54.000 0.007 0.000 0.868 171 D CB 0.473 41.270 40.800 -0.005 0.000 0.953 171 D HN 0.585 nan 8.370 nan 0.000 0.514 172 R N 0.898 121.412 120.500 0.023 0.000 2.548 172 R HA 0.290 4.630 4.340 -0.000 0.000 0.280 172 R C -1.640 174.696 176.300 0.060 0.000 1.061 172 R CA -0.544 55.577 56.100 0.036 0.000 0.915 172 R CB 1.661 31.980 30.300 0.032 0.000 1.210 172 R HN -0.243 nan 8.270 nan 0.000 0.442 173 I N 5.923 126.533 120.570 0.065 0.000 2.331 173 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 173 I C 0.395 176.583 176.117 0.119 0.000 0.998 173 I CA -0.582 60.770 61.300 0.087 0.000 1.267 173 I CB 1.294 39.335 38.000 0.067 0.000 1.386 173 I HN 0.435 nan 8.210 nan 0.000 0.476 174 V N 5.184 125.204 119.914 0.177 0.000 2.630 174 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 174 V C 0.040 176.296 176.094 0.270 0.000 1.046 174 V CA -0.854 61.576 62.300 0.216 0.000 0.934 174 V CB 2.247 34.255 31.823 0.310 0.000 1.003 174 V HN 0.545 nan 8.190 nan 0.000 0.451 175 M N 1.921 121.604 119.600 0.138 0.000 2.573 175 M HA 0.463 4.943 4.480 -0.000 0.000 0.309 175 M C -0.314 175.752 176.300 -0.391 0.000 1.202 175 M CA -0.471 54.829 55.300 0.001 0.000 0.975 175 M CB 1.185 33.752 32.600 -0.055 0.000 1.600 175 M HN 0.959 nan 8.290 nan 0.000 0.479 176 D N 0.443 120.200 120.400 -1.072 0.000 2.458 176 D HA 0.317 4.957 4.640 -0.000 0.000 0.243 176 D C 1.160 177.092 176.300 -0.614 0.000 1.146 176 D CA 1.890 55.036 54.000 -1.423 0.000 0.877 176 D CB 0.526 40.474 40.800 -1.421 0.000 1.176 176 D HN 0.805 nan 8.370 nan 0.000 0.461 177 G N 3.218 111.711 108.800 -0.512 0.000 2.205 177 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.261 177 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.261 177 G C 0.457 175.232 174.900 -0.208 0.000 0.980 177 G CA 0.441 45.331 45.100 -0.351 0.000 0.632 177 G HN 0.658 nan 8.290 nan 0.000 0.533 178 E N 0.265 120.371 120.200 -0.157 0.000 2.392 178 E HA 0.426 4.776 4.350 -0.000 0.000 0.264 178 E C 0.128 176.775 176.600 0.078 0.000 1.024 178 E CA -0.294 56.093 56.400 -0.021 0.000 0.903 178 E CB 0.736 30.452 29.700 0.027 0.000 0.963 178 E HN 0.155 nan 8.360 nan 0.000 0.432 179 V N 5.904 125.882 119.914 0.106 0.000 2.483 179 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 179 V C 0.004 176.214 176.094 0.193 0.000 1.035 179 V CA -0.519 61.883 62.300 0.170 0.000 0.896 179 V CB 1.379 33.264 31.823 0.103 0.000 0.986 179 V HN 0.563 nan 8.190 nan 0.000 0.447 180 I N 3.375 124.105 120.570 0.266 0.000 2.466 180 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 180 I C -0.221 176.035 176.117 0.230 0.000 1.026 180 I CA -0.251 61.165 61.300 0.194 0.000 1.078 180 I CB 2.257 40.331 38.000 0.122 0.000 1.249 180 I HN 0.491 nan 8.210 nan 0.000 0.429 181 T N 5.554 120.190 114.554 0.137 0.000 2.797 181 T HA 0.584 4.934 4.350 -0.000 0.000 0.279 181 T C -0.384 174.368 174.700 0.088 0.000 0.991 181 T CA -0.510 61.653 62.100 0.104 0.000 0.979 181 T CB 1.909 70.805 68.868 0.045 0.000 0.943 181 T HN 0.221 nan 8.240 nan 0.000 0.444 182 V N 2.148 122.124 119.914 0.103 0.000 2.482 182 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 182 V C 0.862 176.967 176.094 0.019 0.000 1.026 182 V CA -0.703 61.635 62.300 0.062 0.000 0.856 182 V CB 1.268 33.138 31.823 0.078 0.000 1.001 182 V HN 1.191 nan 8.190 nan 0.000 0.424 183 G N 3.486 112.287 108.800 0.000 0.000 2.356 183 G HA2 0.051 4.011 3.960 -0.000 0.000 0.296 183 G HA3 0.051 4.011 3.960 -0.000 0.000 0.296 183 G C 1.241 176.111 174.900 -0.049 0.000 1.022 183 G CA 0.827 45.919 45.100 -0.013 0.000 0.961 183 G HN 2.420 nan 8.290 nan 0.000 0.510 184 G N -1.648 107.124 108.800 -0.046 0.000 2.175 184 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 184 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 184 G C 0.416 175.238 174.900 -0.130 0.000 0.979 184 G CA 0.531 45.591 45.100 -0.068 0.000 0.663 184 G HN 1.204 nan 8.290 nan 0.000 0.533 185 I N 1.392 121.848 120.570 -0.190 0.000 2.325 185 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 185 I C 0.629 176.504 176.117 -0.403 0.000 1.019 185 I CA -0.757 60.334 61.300 -0.349 0.000 1.302 185 I CB 1.208 38.910 38.000 -0.496 0.000 1.401 185 I HN -0.116 nan 8.210 nan 0.000 0.485 186 V N 7.834 127.558 119.914 -0.318 0.000 2.333 186 V HA 0.320 4.439 4.120 -0.000 0.000 0.274 186 V C -0.177 175.828 176.094 -0.148 0.000 1.028 186 V CA -0.518 61.698 62.300 -0.141 0.000 0.851 186 V CB 0.501 32.315 31.823 -0.015 0.000 1.000 186 V HN 0.319 nan 8.190 nan 0.000 0.456 187 F N 2.314 122.358 119.950 0.157 0.000 2.410 187 F HA 0.530 5.057 4.527 -0.000 0.000 0.349 187 F C 0.898 176.964 175.800 0.443 0.000 1.117 187 F CA -0.280 57.908 58.000 0.314 0.000 1.104 187 F CB 1.534 40.575 39.000 0.069 0.000 1.122 187 F HN 0.323 nan 8.300 nan 0.000 0.483 188 T N 2.794 117.736 114.554 0.646 0.000 2.797 188 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 188 T C -0.198 174.639 174.700 0.229 0.000 0.991 188 T CA -0.656 61.653 62.100 0.349 0.000 0.979 188 T CB 1.389 70.333 68.868 0.127 0.000 0.943 188 T HN 0.690 nan 8.240 nan 0.000 0.444 189 A N 3.495 126.209 122.820 -0.176 0.000 2.362 189 A HA 0.459 4.779 4.320 -0.000 0.000 0.276 189 A C -0.183 177.104 177.584 -0.495 0.000 1.153 189 A CA -0.461 51.173 52.037 -0.671 0.000 0.813 189 A CB 0.070 18.720 19.000 -0.584 0.000 1.081 189 A HN 0.952 nan 8.150 nan 0.000 0.507 190 H N 3.433 122.362 119.070 -0.236 0.000 2.762 190 H HA 0.293 4.849 4.556 -0.000 0.000 0.310 190 H C -0.712 174.639 175.328 0.039 0.000 1.004 190 H CA -0.578 55.411 56.048 -0.097 0.000 1.267 190 H CB 0.583 30.312 29.762 -0.054 0.000 1.437 190 H HN 0.539 nan 8.280 nan 0.000 0.498 194 A N 0.630 123.379 122.820 -0.118 0.000 2.565 194 A HA 0.629 4.949 4.320 -0.000 0.000 0.237 194 A C 1.149 178.553 177.584 -0.300 0.000 1.053 194 A CA 1.517 53.480 52.037 -0.124 0.000 0.755 194 A CB -0.177 18.822 19.000 -0.002 0.000 0.980 194 A HN 1.484 nan 8.150 nan 0.000 0.506 195 G N 0.452 109.066 108.800 -0.309 0.000 4.444 195 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.158 195 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.158 195 G C 0.980 175.695 174.900 -0.308 0.000 1.789 195 G CA 0.842 45.437 45.100 -0.842 0.000 0.886 195 G HN 0.965 nan 8.290 nan 0.000 0.284 196 H N 1.886 120.758 119.070 -0.330 0.000 2.352 196 H HA 0.144 4.700 4.556 -0.000 0.000 0.299 196 H C 1.400 176.809 175.328 0.135 0.000 1.097 196 H CA 2.839 58.936 56.048 0.083 0.000 1.311 196 H CB 0.050 29.739 29.762 -0.122 0.000 1.377 196 H HN 0.640 nan 8.280 nan 0.000 0.504 197 T N -4.702 109.831 114.554 -0.034 0.000 2.906 197 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 197 T C -2.115 172.574 174.700 -0.018 0.000 1.075 197 T CA -1.912 60.161 62.100 -0.044 0.000 1.005 197 T CB 2.161 70.954 68.868 -0.124 0.000 1.136 197 T HN -0.204 nan 8.240 nan 0.000 0.498 198 P HA -0.007 nan 4.420 nan 0.000 0.217 198 P C 1.446 178.645 177.300 -0.169 0.000 1.151 198 P CA 1.456 64.457 63.100 -0.164 0.000 0.849 198 P CB -0.210 31.320 31.700 -0.283 0.000 0.787 199 G N -1.787 106.910 108.800 -0.171 0.000 3.141 199 G HA2 0.023 3.983 3.960 -0.000 0.000 0.218 199 G HA3 0.023 3.983 3.960 -0.000 0.000 0.218 199 G C 0.219 174.978 174.900 -0.235 0.000 1.170 199 G CA -0.030 44.919 45.100 -0.252 0.000 0.769 199 G HN 0.151 nan 8.290 nan 0.000 0.546 200 S N 0.771 116.381 115.700 -0.150 0.000 2.552 200 S HA 0.344 4.814 4.470 -0.000 0.000 0.289 200 S C 0.207 174.714 174.600 -0.153 0.000 1.304 200 S CA 0.423 58.565 58.200 -0.097 0.000 1.063 200 S CB 0.804 63.946 63.200 -0.097 0.000 0.848 200 S HN 0.244 nan 8.310 nan 0.000 0.499 201 T N 2.467 116.948 114.554 -0.122 0.000 2.886 201 T HA 0.613 4.962 4.350 -0.000 0.000 0.292 201 T C -0.410 174.193 174.700 -0.162 0.000 1.012 201 T CA -0.556 61.429 62.100 -0.190 0.000 0.982 201 T CB 1.669 70.324 68.868 -0.355 0.000 1.018 201 T HN 0.662 nan 8.240 nan 0.000 0.451 202 A N 2.353 125.105 122.820 -0.114 0.000 2.301 202 A HA 0.668 4.988 4.320 -0.000 0.000 0.298 202 A C -1.188 176.408 177.584 0.021 0.000 1.185 202 A CA -0.661 51.365 52.037 -0.018 0.000 0.830 202 A CB 0.337 19.338 19.000 0.001 0.000 1.112 202 A HN 0.872 nan 8.150 nan 0.000 0.508 203 W N 1.647 123.171 121.300 0.374 0.000 2.429 203 W HA 0.506 5.166 4.660 -0.000 0.000 0.314 203 W C 0.389 177.294 176.519 0.644 0.000 1.062 203 W CA -0.117 57.562 57.345 0.556 0.000 1.211 203 W CB 2.187 31.998 29.460 0.586 0.000 1.305 203 W HN 0.783 nan 8.180 nan 0.000 0.476 204 T N 0.549 115.622 114.554 0.866 0.000 2.856 204 T HA 0.815 5.165 4.350 -0.000 0.000 0.283 204 T C -1.006 174.112 174.700 0.697 0.000 1.008 204 T CA -0.686 61.751 62.100 0.563 0.000 0.997 204 T CB 1.289 70.334 68.868 0.296 0.000 0.992 204 T HN 0.584 nan 8.240 nan 0.000 0.454 205 W N -0.215 121.162 121.300 0.129 0.000 3.005 205 W HA 0.667 5.326 4.660 -0.000 0.000 0.343 205 W C -1.715 174.768 176.519 -0.059 0.000 1.243 205 W CA -1.175 56.130 57.345 -0.066 0.000 1.186 205 W CB 0.621 29.842 29.460 -0.398 0.000 1.453 205 W HN 0.615 nan 8.180 nan 0.000 0.575 206 T N 2.309 116.900 114.554 0.061 0.000 2.770 206 T HA 0.255 4.605 4.350 -0.000 0.000 0.283 206 T C -1.060 173.661 174.700 0.035 0.000 0.988 206 T CA -0.203 61.883 62.100 -0.022 0.000 0.957 206 T CB 1.230 70.093 68.868 -0.008 0.000 0.930 206 T HN 0.453 nan 8.240 nan 0.000 0.443 207 D N 1.365 121.777 120.400 0.019 0.000 2.627 207 D HA 0.648 5.288 4.640 -0.000 0.000 0.259 207 D C -0.114 176.234 176.300 0.080 0.000 1.164 207 D CA -0.212 53.855 54.000 0.112 0.000 1.087 207 D CB 1.971 42.880 40.800 0.180 0.000 1.217 207 D HN 0.588 nan 8.370 nan 0.000 0.630 208 T N -1.962 112.670 114.554 0.129 0.000 2.896 208 T HA 0.751 5.101 4.350 -0.000 0.000 0.297 208 T C -0.664 174.062 174.700 0.042 0.000 1.108 208 T CA -0.957 61.189 62.100 0.077 0.000 1.004 208 T CB 2.229 71.154 68.868 0.096 0.000 1.159 208 T HN 0.410 nan 8.240 nan 0.000 0.499 209 R N 1.325 121.834 120.500 0.014 0.000 2.518 209 R HA 0.410 4.750 4.340 -0.000 0.000 0.287 209 R C -0.811 175.485 176.300 -0.006 0.000 1.135 209 R CA -0.412 55.684 56.100 -0.008 0.000 0.967 209 R CB 0.503 30.792 30.300 -0.018 0.000 1.212 209 R HN 0.826 nan 8.270 nan 0.000 0.422 210 N N 2.874 121.568 118.700 -0.009 0.000 2.758 210 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 210 N C 0.514 176.024 175.510 0.001 0.000 1.076 210 N CA 1.540 54.586 53.050 -0.006 0.000 0.696 210 N CB -1.157 37.325 38.487 -0.009 0.000 0.979 210 N HN 1.124 nan 8.380 nan 0.000 0.550 211 G N -1.536 107.269 108.800 0.008 0.000 2.196 211 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.268 211 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.268 211 G C 0.042 174.950 174.900 0.014 0.000 0.975 211 G CA 1.161 46.270 45.100 0.014 0.000 0.648 211 G HN 0.428 nan 8.290 nan 0.000 0.538 212 K N 0.702 121.108 120.400 0.010 0.000 2.203 212 K HA 0.534 4.854 4.320 -0.000 0.000 0.251 212 K C -2.491 174.115 176.600 0.009 0.000 0.944 212 K CA -2.306 53.985 56.287 0.007 0.000 0.829 212 K CB 2.101 34.601 32.500 0.000 0.000 1.125 212 K HN 0.060 nan 8.250 nan 0.000 0.430 213 P HA 0.134 nan 4.420 nan 0.000 0.271 213 P C -0.549 176.745 177.300 -0.010 0.000 1.216 213 P CA -0.369 62.733 63.100 0.003 0.000 0.776 213 P CB 0.636 32.336 31.700 -0.000 0.000 0.881 214 V N 4.760 124.662 119.914 -0.021 0.000 2.409 214 V HA 0.302 4.422 4.120 -0.000 0.000 0.290 214 V C 0.579 176.616 176.094 -0.095 0.000 1.017 214 V CA -0.648 61.624 62.300 -0.046 0.000 0.841 214 V CB 1.252 33.051 31.823 -0.040 0.000 1.003 214 V HN 0.417 nan 8.190 nan 0.000 0.426 215 R N 4.973 125.416 120.500 -0.095 0.000 2.248 215 R HA 0.507 4.846 4.340 -0.000 0.000 0.337 215 R C -0.576 175.598 176.300 -0.210 0.000 1.085 215 R CA -0.090 55.932 56.100 -0.131 0.000 0.934 215 R CB 0.562 30.820 30.300 -0.071 0.000 1.034 215 R HN 0.601 nan 8.270 nan 0.000 0.465 216 I N 2.137 122.458 120.570 -0.416 0.000 2.365 216 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 216 I C 0.248 176.050 176.117 -0.525 0.000 1.004 216 I CA -0.326 60.625 61.300 -0.582 0.000 1.311 216 I CB 1.641 38.994 38.000 -1.080 0.000 1.401 216 I HN 0.564 nan 8.210 nan 0.000 0.491 217 A N 6.382 129.035 122.820 -0.279 0.000 2.311 217 A HA 0.380 4.699 4.320 -0.000 0.000 0.306 217 A C -1.169 176.432 177.584 0.029 0.000 1.189 217 A CA -0.372 51.600 52.037 -0.109 0.000 0.791 217 A CB 0.435 19.396 19.000 -0.065 0.000 1.172 217 A HN 0.585 nan 8.150 nan 0.000 0.481 218 Y N 3.274 123.592 120.300 0.030 0.000 2.650 218 Y HA 0.521 5.071 4.550 -0.000 0.000 0.343 218 Y C 0.371 176.364 175.900 0.155 0.000 1.078 218 Y CA -1.293 56.896 58.100 0.148 0.000 1.356 218 Y CB 0.120 38.834 38.460 0.424 0.000 1.204 218 Y HN 0.779 nan 8.280 nan 0.000 0.508 219 A N 4.690 127.475 122.820 -0.058 0.000 2.328 219 A HA 0.321 4.641 4.320 -0.000 0.000 0.284 219 A C -0.011 177.459 177.584 -0.190 0.000 1.160 219 A CA -0.645 51.355 52.037 -0.061 0.000 0.818 219 A CB 0.170 19.225 19.000 0.092 0.000 1.087 219 A HN 0.715 nan 8.150 nan 0.000 0.504 220 D N 1.231 121.548 120.400 -0.137 0.000 2.363 220 D HA 0.179 4.819 4.640 -0.000 0.000 0.240 220 D C 0.839 177.137 176.300 -0.003 0.000 1.236 220 D CA 0.544 54.459 54.000 -0.142 0.000 0.927 220 D CB 0.828 41.582 40.800 -0.077 0.000 1.150 220 D HN 0.498 nan 8.370 nan 0.000 0.458 221 S N 0.022 115.671 115.700 -0.085 0.000 2.558 221 S HA 0.238 4.708 4.470 -0.000 0.000 0.288 221 S C -0.060 174.537 174.600 -0.005 0.000 1.318 221 S CA -0.152 58.004 58.200 -0.074 0.000 1.056 221 S CB -0.076 62.822 63.200 -0.504 0.000 0.853 221 S HN 0.321 nan 8.310 nan 0.000 0.505 226 A N 1.364 124.133 122.820 -0.084 0.000 3.317 226 A HA 0.664 4.984 4.320 -0.000 0.000 0.307 226 A C -2.948 174.151 177.584 -0.809 0.000 1.003 226 A CA -1.434 50.153 52.037 -0.751 0.000 0.882 226 A CB 0.177 18.942 19.000 -0.393 0.000 1.136 226 A HN 0.541 nan 8.150 nan 0.000 0.488 227 P HA 0.218 nan 4.420 nan 0.000 0.263 227 P C 1.054 178.428 177.300 0.124 0.000 1.247 227 P CA 1.670 64.741 63.100 -0.049 0.000 0.876 227 P CB 0.286 32.109 31.700 0.206 0.000 0.928 228 G N 2.654 111.510 108.800 0.094 0.000 2.153 228 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 228 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 228 G C -0.076 174.988 174.900 0.273 0.000 0.994 228 G CA -0.281 44.926 45.100 0.179 0.000 0.698 228 G HN 0.370 nan 8.290 nan 0.000 0.521 229 Y N 0.373 120.653 120.300 -0.034 0.000 2.411 229 Y HA 0.384 4.934 4.550 -0.000 0.000 0.333 229 Y C 1.037 176.911 175.900 -0.044 0.000 1.186 229 Y CA -1.242 56.780 58.100 -0.130 0.000 1.381 229 Y CB 0.636 38.857 38.460 -0.399 0.000 1.273 229 Y HN 0.366 nan 8.280 nan 0.000 0.546 230 Q N 3.457 123.371 119.800 0.190 0.000 2.296 230 Q HA 0.179 4.518 4.340 -0.000 0.000 0.263 230 Q C -0.078 175.981 176.000 0.098 0.000 1.026 230 Q CA -0.025 55.842 55.803 0.107 0.000 0.912 230 Q CB 0.384 29.178 28.738 0.094 0.000 1.198 230 Q HN 0.876 nan 8.270 nan 0.000 0.407 231 L N 2.629 123.859 121.223 0.012 0.000 2.200 231 L HA 0.040 4.380 4.340 -0.000 0.000 0.200 231 L C 0.565 177.432 176.870 -0.005 0.000 1.072 231 L CA 0.557 55.382 54.840 -0.024 0.000 0.787 231 L CB 0.029 41.962 42.059 -0.210 0.000 0.957 231 L HN 0.624 nan 8.230 nan 0.000 0.459 232 Q N 0.259 120.047 119.800 -0.020 0.000 2.257 232 Q HA 0.400 4.739 4.340 -0.000 0.000 0.255 232 Q C 0.591 176.593 176.000 0.003 0.000 0.920 232 Q CA 0.075 55.873 55.803 -0.008 0.000 0.927 232 Q CB 1.369 30.094 28.738 -0.020 0.000 1.229 232 Q HN 0.332 nan 8.270 nan 0.000 0.433 233 G N 2.687 111.488 108.800 0.002 0.000 2.305 233 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 233 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 233 G C -0.189 174.714 174.900 0.004 0.000 1.036 233 G CA 0.132 45.230 45.100 -0.003 0.000 0.887 233 G HN 0.624 nan 8.290 nan 0.000 0.505 234 N N 0.624 119.335 118.700 0.019 0.000 2.411 234 N HA 0.272 5.012 4.740 -0.000 0.000 0.259 234 N C -0.259 175.262 175.510 0.019 0.000 1.103 234 N CA -1.864 51.206 53.050 0.034 0.000 0.954 234 N CB 1.409 39.945 38.487 0.081 0.000 1.085 234 N HN 0.113 nan 8.380 nan 0.000 0.485 235 P HA -0.091 nan 4.420 nan 0.000 0.220 235 P C 0.800 178.086 177.300 -0.023 0.000 1.148 235 P CA 0.940 64.030 63.100 -0.017 0.000 0.803 235 P CB 0.500 32.188 31.700 -0.021 0.000 0.782 236 R N -2.052 118.429 120.500 -0.032 0.000 2.240 236 R HA 0.035 4.375 4.340 -0.000 0.000 0.203 236 R C 0.341 176.628 176.300 -0.022 0.000 1.011 236 R CA 0.530 56.589 56.100 -0.069 0.000 1.007 236 R CB -0.439 29.775 30.300 -0.144 0.000 0.911 236 R HN 0.257 nan 8.270 nan 0.000 0.468 237 Y N 0.286 120.530 120.300 -0.094 0.000 2.516 237 Y HA 0.324 4.874 4.550 -0.000 0.000 0.329 237 Y C -2.233 173.646 175.900 -0.035 0.000 1.095 237 Y CA -3.560 54.512 58.100 -0.047 0.000 1.213 237 Y CB 1.294 39.747 38.460 -0.011 0.000 1.109 237 Y HN -0.121 nan 8.280 nan 0.000 0.630 238 P HA -0.120 nan 4.420 nan 0.000 0.216 238 P C 0.732 177.924 177.300 -0.180 0.000 1.150 238 P CA 1.794 64.832 63.100 -0.103 0.000 0.837 238 P CB 0.256 31.794 31.700 -0.270 0.000 0.786 239 H N -1.595 117.610 119.070 0.224 0.000 2.524 239 H HA 0.200 4.756 4.556 -0.000 0.000 0.299 239 H C 1.666 177.002 175.328 0.013 0.000 1.074 239 H CA -0.255 55.876 56.048 0.138 0.000 1.115 239 H CB -0.485 29.367 29.762 0.150 0.000 1.522 239 H HN 0.125 nan 8.280 nan 0.000 0.543 240 L N 0.322 121.434 121.223 -0.185 0.000 2.021 240 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 240 L C 1.869 178.694 176.870 -0.075 0.000 1.074 240 L CA 1.591 56.034 54.840 -0.662 0.000 0.760 240 L CB -0.217 41.517 42.059 -0.542 0.000 0.889 240 L HN 0.173 nan 8.230 nan 0.000 0.433 241 I N -0.385 120.229 120.570 0.073 0.000 2.252 241 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 241 I C 2.339 178.503 176.117 0.078 0.000 1.102 241 I CA 1.354 62.767 61.300 0.188 0.000 1.385 241 I CB -0.297 37.832 38.000 0.215 0.000 1.064 241 I HN 0.288 nan 8.210 nan 0.000 0.414 242 E N 0.708 120.954 120.200 0.077 0.000 2.150 242 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 242 E C 1.669 178.250 176.600 -0.032 0.000 0.985 242 E CA 1.115 57.537 56.400 0.036 0.000 0.814 242 E CB -0.139 29.604 29.700 0.071 0.000 0.752 242 E HN 0.388 nan 8.360 nan 0.000 0.466 243 D N -0.408 119.978 120.400 -0.022 0.000 2.097 243 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 243 D C 1.615 177.745 176.300 -0.284 0.000 0.984 243 D CA 0.987 54.935 54.000 -0.086 0.000 0.826 243 D CB -0.306 40.506 40.800 0.019 0.000 0.973 243 D HN 0.211 nan 8.370 nan 0.000 0.460 244 Y N 1.294 121.301 120.300 -0.487 0.000 2.128 244 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 244 Y C 2.528 177.628 175.900 -1.332 0.000 1.154 244 Y CA 1.284 58.796 58.100 -0.979 0.000 1.149 244 Y CB 0.035 37.696 38.460 -1.331 0.000 0.976 244 Y HN -0.102 nan 8.280 nan 0.000 0.505 245 R N -0.133 119.999 120.500 -0.614 0.000 2.096 245 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 245 R C 2.300 178.460 176.300 -0.233 0.000 1.139 245 R CA 1.812 57.721 56.100 -0.318 0.000 0.952 245 R CB -0.656 29.617 30.300 -0.046 0.000 0.854 245 R HN 0.329 nan 8.270 nan 0.000 0.436 246 R N 0.713 121.088 120.500 -0.207 0.000 2.096 246 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 246 R C 2.219 178.425 176.300 -0.157 0.000 1.127 246 R CA 1.778 57.801 56.100 -0.129 0.000 0.968 246 R CB -0.062 30.182 30.300 -0.093 0.000 0.861 246 R HN 0.055 nan 8.270 nan 0.000 0.440 247 S N 0.126 115.646 115.700 -0.300 0.000 2.383 247 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 247 S C 1.411 175.912 174.600 -0.164 0.000 1.026 247 S CA 1.038 59.076 58.200 -0.270 0.000 0.981 247 S CB -0.262 62.694 63.200 -0.407 0.000 0.818 247 S HN 0.247 nan 8.310 nan 0.000 0.472 248 F N 2.167 122.051 119.950 -0.110 0.000 2.126 248 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 248 F C 2.611 178.369 175.800 -0.071 0.000 1.096 248 F CA 0.373 58.308 58.000 -0.108 0.000 1.255 248 F CB -1.438 37.495 39.000 -0.112 0.000 0.997 248 F HN 0.193 nan 8.300 nan 0.000 0.479 249 A N -0.511 122.374 122.820 0.109 0.000 1.930 249 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 249 A C 2.279 179.882 177.584 0.032 0.000 1.175 249 A CA 2.156 54.228 52.037 0.059 0.000 0.627 249 A CB -1.297 17.723 19.000 0.034 0.000 0.815 249 A HN 0.371 nan 8.150 nan 0.000 0.443 250 T N -0.320 114.242 114.554 0.014 0.000 2.674 250 T HA -0.115 4.235 4.350 -0.000 0.000 0.265 250 T C 1.911 176.615 174.700 0.006 0.000 1.039 250 T CA 1.635 63.742 62.100 0.012 0.000 1.150 250 T CB -0.441 68.431 68.868 0.007 0.000 0.864 250 T HN 0.149 nan 8.240 nan 0.000 0.427 251 V N 1.914 121.841 119.914 0.022 0.000 2.332 251 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 251 V C 2.612 178.732 176.094 0.043 0.000 1.055 251 V CA 2.011 64.336 62.300 0.042 0.000 1.038 251 V CB -0.678 31.198 31.823 0.089 0.000 0.651 251 V HN 0.422 nan 8.190 nan 0.000 0.450 252 R N 0.790 121.317 120.500 0.045 0.000 2.127 252 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 252 R C 1.867 178.178 176.300 0.019 0.000 1.134 252 R CA 1.802 57.923 56.100 0.035 0.000 0.975 252 R CB -0.321 29.999 30.300 0.033 0.000 0.865 252 R HN 0.475 nan 8.270 nan 0.000 0.447 253 A N 0.942 123.768 122.820 0.010 0.000 2.275 253 A HA 0.257 4.577 4.320 -0.000 0.000 0.212 253 A C 0.700 178.272 177.584 -0.020 0.000 1.201 253 A CA -0.367 51.672 52.037 0.002 0.000 0.843 253 A CB 0.004 19.011 19.000 0.011 0.000 0.873 253 A HN 0.212 nan 8.150 nan 0.000 0.492 254 L N 1.620 122.810 121.223 -0.054 0.000 2.483 254 L HA 0.147 4.487 4.340 -0.000 0.000 0.276 254 L C -1.838 174.989 176.870 -0.072 0.000 1.213 254 L CA -1.383 53.381 54.840 -0.128 0.000 0.843 254 L CB 0.125 42.078 42.059 -0.178 0.000 1.107 254 L HN 0.170 nan 8.230 nan 0.000 0.487 255 P HA 0.001 nan 4.420 nan 0.000 0.271 255 P C -0.663 176.604 177.300 -0.056 0.000 1.233 255 P CA -0.183 62.896 63.100 -0.034 0.000 0.764 255 P CB 0.724 32.422 31.700 -0.003 0.000 0.825 256 c N 4.476 123.050 118.600 -0.043 0.000 3.319 256 c HA 0.131 4.701 4.570 -0.000 0.000 0.258 256 c C 1.147 175.219 174.090 -0.030 0.000 1.068 256 c CA -0.462 55.842 56.329 -0.043 0.000 1.193 256 c CB -0.827 41.669 42.510 -0.023 0.000 1.770 256 c HN 0.526 nan 8.230 nan 0.000 0.604 257 D N 0.890 121.265 120.400 -0.042 0.000 2.144 257 D HA 0.024 4.664 4.640 -0.000 0.000 0.200 257 D C 0.666 176.958 176.300 -0.013 0.000 0.978 257 D CA 1.450 55.432 54.000 -0.029 0.000 0.833 257 D CB 0.470 41.248 40.800 -0.036 0.000 0.961 257 D HN 0.421 nan 8.370 nan 0.000 0.470 258 V N 1.610 121.513 119.914 -0.018 0.000 2.569 258 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 258 V C -0.618 175.505 176.094 0.048 0.000 1.044 258 V CA -0.991 61.338 62.300 0.049 0.000 0.874 258 V CB 2.454 34.324 31.823 0.078 0.000 1.002 258 V HN -0.070 nan 8.190 nan 0.000 0.424 259 L N 6.694 127.988 121.223 0.120 0.000 2.312 259 L HA 0.727 5.067 4.340 -0.000 0.000 0.281 259 L C -0.853 176.132 176.870 0.193 0.000 1.070 259 L CA 0.415 55.313 54.840 0.097 0.000 0.805 259 L CB 1.034 43.124 42.059 0.052 0.000 1.174 259 L HN 0.566 nan 8.230 nan 0.000 0.434 260 L N 3.895 125.155 121.223 0.062 0.000 2.354 260 L HA 0.800 5.140 4.340 -0.000 0.000 0.264 260 L C -0.299 176.619 176.870 0.079 0.000 1.008 260 L CA -0.480 54.341 54.840 -0.031 0.000 0.819 260 L CB 2.444 44.440 42.059 -0.104 0.000 1.339 260 L HN 0.786 nan 8.230 nan 0.000 0.420 261 T N -2.375 112.188 114.554 0.014 0.000 2.896 261 T HA 0.446 4.795 4.350 -0.000 0.000 0.297 261 T C -2.478 172.253 174.700 0.051 0.000 1.108 261 T CA -1.910 60.138 62.100 -0.087 0.000 1.004 261 T CB 2.132 70.838 68.868 -0.270 0.000 1.159 261 T HN 0.187 nan 8.240 nan 0.000 0.499 262 P HA -0.090 nan 4.420 nan 0.000 0.215 262 P C 0.266 177.462 177.300 -0.173 0.000 1.153 262 P CA 1.162 64.167 63.100 -0.158 0.000 0.853 262 P CB -0.033 31.238 31.700 -0.715 0.000 0.788 263 H N -1.109 117.940 119.070 -0.035 0.000 2.594 263 H HA 0.131 4.687 4.556 -0.000 0.000 0.304 263 H C -1.342 173.916 175.328 -0.117 0.000 1.068 263 H CA -1.922 54.062 56.048 -0.107 0.000 1.308 263 H CB 0.990 30.669 29.762 -0.138 0.000 1.409 263 H HN 0.069 nan 8.280 nan 0.000 0.460 264 P HA -0.142 nan 4.420 nan 0.000 0.218 264 P C 1.575 178.840 177.300 -0.057 0.000 1.148 264 P CA 1.233 64.186 63.100 -0.245 0.000 0.822 264 P CB 0.072 31.285 31.700 -0.812 0.000 0.784 265 G N 0.554 109.341 108.800 -0.022 0.000 2.450 265 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 265 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 265 G C 1.799 176.731 174.900 0.054 0.000 1.130 265 G CA 0.937 46.050 45.100 0.023 0.000 0.760 265 G HN 0.371 nan 8.290 nan 0.000 0.557 266 A N 0.977 123.838 122.820 0.068 0.000 1.972 266 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 266 A C 2.461 180.080 177.584 0.058 0.000 1.169 266 A CA 2.272 54.375 52.037 0.111 0.000 0.635 266 A CB -0.358 18.730 19.000 0.146 0.000 0.810 266 A HN 0.762 nan 8.150 nan 0.000 0.446 267 S N -2.229 113.457 115.700 -0.024 0.000 2.568 267 S HA 0.259 4.729 4.470 -0.000 0.000 0.232 267 S C 0.375 175.024 174.600 0.081 0.000 0.975 267 S CA 0.257 58.447 58.200 -0.017 0.000 0.949 267 S CB -0.286 62.889 63.200 -0.041 0.000 0.829 267 S HN 0.507 nan 8.310 nan 0.000 0.479 268 N N -0.123 118.613 118.700 0.060 0.000 2.776 268 N HA -0.129 4.611 4.740 -0.000 0.000 0.250 268 N C -1.091 174.390 175.510 -0.049 0.000 1.112 268 N CA 0.761 53.812 53.050 0.001 0.000 0.733 268 N CB -1.944 36.521 38.487 -0.036 0.000 1.097 268 N HN 0.683 nan 8.380 nan 0.000 0.558 269 W N 0.591 121.808 121.300 -0.138 0.000 2.251 269 W HA 0.368 5.028 4.660 -0.000 0.000 0.329 269 W C 0.558 176.947 176.519 -0.216 0.000 1.234 269 W CA 0.124 57.361 57.345 -0.181 0.000 1.228 269 W CB 0.627 29.905 29.460 -0.304 0.000 1.135 269 W HN 0.002 nan 8.180 nan 0.000 0.576 270 D N 2.103 122.555 120.400 0.088 0.000 2.420 270 D HA 0.101 4.741 4.640 -0.000 0.000 0.255 270 D C 0.152 176.594 176.300 0.237 0.000 1.185 270 D CA -0.528 53.518 54.000 0.076 0.000 0.904 270 D CB 0.327 41.154 40.800 0.045 0.000 1.102 270 D HN 0.225 nan 8.370 nan 0.000 0.534 271 Y N 1.716 122.152 120.300 0.228 0.000 2.497 271 Y HA 0.066 4.615 4.550 -0.000 0.000 0.292 271 Y C 2.232 178.221 175.900 0.148 0.000 1.137 271 Y CA 0.758 58.983 58.100 0.208 0.000 1.285 271 Y CB -0.473 38.077 38.460 0.149 0.000 0.991 271 Y HN 0.532 nan 8.280 nan 0.000 0.556 272 A N -0.685 122.293 122.820 0.265 0.000 2.238 272 A HA 0.389 4.709 4.320 -0.000 0.000 0.208 272 A C 2.023 179.687 177.584 0.134 0.000 1.177 272 A CA 0.712 52.854 52.037 0.174 0.000 0.804 272 A CB -0.596 18.485 19.000 0.135 0.000 0.823 272 A HN 0.224 nan 8.150 nan 0.000 0.482 273 A N -1.077 121.827 122.820 0.139 0.000 2.379 273 A HA 0.484 4.804 4.320 -0.000 0.000 0.236 273 A C 1.664 179.298 177.584 0.083 0.000 1.272 273 A CA 0.983 53.074 52.037 0.089 0.000 0.886 273 A CB -1.085 17.950 19.000 0.057 0.000 0.962 273 A HN 1.639 nan 8.150 nan 0.000 0.504 274 G N 0.301 109.168 108.800 0.111 0.000 2.685 274 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.329 274 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.329 274 G C 1.552 176.499 174.900 0.078 0.000 1.271 274 G CA 1.380 46.537 45.100 0.095 0.000 1.003 274 G HN 1.515 nan 8.290 nan 0.000 0.549 275 A N 0.064 122.912 122.820 0.046 0.000 2.131 275 A HA 0.191 4.511 4.320 -0.000 0.000 0.220 275 A C 1.822 179.405 177.584 -0.002 0.000 1.158 275 A CA 2.194 54.244 52.037 0.022 0.000 0.665 275 A CB -0.176 18.831 19.000 0.012 0.000 0.795 275 A HN 0.631 nan 8.150 nan 0.000 0.460 290 G N 0.098 108.462 108.800 -0.727 0.000 3.233 290 G HA2 0.452 4.412 3.960 -0.000 0.000 0.234 290 G HA3 0.452 4.412 3.960 -0.000 0.000 0.234 290 G C 1.192 175.577 174.900 -0.858 0.000 1.137 290 G CA 1.290 45.359 45.100 -1.719 0.000 0.763 290 G HN 1.038 nan 8.290 nan 0.000 0.549 291 A N 1.601 124.141 122.820 -0.468 0.000 1.908 291 A HA -0.028 4.291 4.320 -0.000 0.000 0.218 291 A C 2.067 179.489 177.584 -0.270 0.000 1.181 291 A CA 1.372 53.237 52.037 -0.285 0.000 0.627 291 A CB -0.172 18.722 19.000 -0.176 0.000 0.818 291 A HN 0.346 nan 8.150 nan 0.000 0.445 292 K N -0.028 120.201 120.400 -0.286 0.000 2.417 292 K HA 0.410 4.730 4.320 -0.000 0.000 0.196 292 K C 0.457 176.923 176.600 -0.223 0.000 1.023 292 K CA 0.181 56.348 56.287 -0.201 0.000 1.122 292 K CB 0.035 32.449 32.500 -0.142 0.000 0.850 292 K HN 0.415 nan 8.250 nan 0.000 0.521 293 A N 1.726 124.325 122.820 -0.368 0.000 2.540 293 A HA 0.086 4.405 4.320 -0.000 0.000 0.239 293 A C 0.300 177.816 177.584 -0.113 0.000 1.061 293 A CA -0.164 51.689 52.037 -0.307 0.000 0.758 293 A CB -0.019 18.692 19.000 -0.483 0.000 0.991 293 A HN 0.275 nan 8.150 nan 0.000 0.502 294 L N 2.030 123.236 121.223 -0.028 0.000 2.467 294 L HA 0.189 4.529 4.340 -0.000 0.000 0.270 294 L C 1.528 178.420 176.870 0.038 0.000 1.205 294 L CA -0.166 54.687 54.840 0.023 0.000 0.828 294 L CB 0.262 42.371 42.059 0.084 0.000 1.101 294 L HN 0.951 nan 8.230 nan 0.000 0.479 295 T N -2.264 112.314 114.554 0.040 0.000 2.802 295 T HA 0.027 4.377 4.350 -0.000 0.000 0.305 295 T C 1.267 176.025 174.700 0.096 0.000 1.053 295 T CA -0.862 61.267 62.100 0.048 0.000 1.058 295 T CB 0.797 69.683 68.868 0.031 0.000 0.988 295 T HN 0.677 nan 8.240 nan 0.000 0.539 296 c N 0.956 119.610 118.600 0.090 0.000 2.413 296 c HA -0.047 4.523 4.570 -0.000 0.000 0.277 296 c C 2.864 177.033 174.090 0.132 0.000 1.265 296 c CA 0.648 57.063 56.329 0.143 0.000 1.752 296 c CB -1.254 41.306 42.510 0.084 0.000 1.998 296 c HN 0.975 nan 8.230 nan 0.000 0.489 297 K N 1.103 121.546 120.400 0.071 0.000 2.057 297 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 297 K C 2.269 178.889 176.600 0.034 0.000 1.049 297 K CA 1.658 57.969 56.287 0.040 0.000 0.931 297 K CB -0.302 32.211 32.500 0.021 0.000 0.714 297 K HN 0.498 nan 8.250 nan 0.000 0.440 298 A N 0.590 123.443 122.820 0.055 0.000 1.897 298 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 298 A C 2.058 179.689 177.584 0.078 0.000 1.181 298 A CA 1.072 53.136 52.037 0.046 0.000 0.620 298 A CB -0.693 18.335 19.000 0.047 0.000 0.821 298 A HN 0.401 nan 8.150 nan 0.000 0.443 299 Y N 0.989 121.288 120.300 -0.002 0.000 2.128 299 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 299 Y C 2.606 178.502 175.900 -0.006 0.000 1.154 299 Y CA 1.264 59.368 58.100 0.008 0.000 1.149 299 Y CB -0.761 37.717 38.460 0.031 0.000 0.976 299 Y HN 0.296 nan 8.280 nan 0.000 0.505 300 A N -0.167 122.549 122.820 -0.173 0.000 1.877 300 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 300 A C 2.018 179.420 177.584 -0.303 0.000 1.186 300 A CA 2.056 53.950 52.037 -0.239 0.000 0.620 300 A CB -1.237 17.736 19.000 -0.045 0.000 0.822 300 A HN 0.609 nan 8.150 nan 0.000 0.443 301 D N -0.492 119.799 120.400 -0.182 0.000 2.117 301 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 301 D C 2.048 178.217 176.300 -0.218 0.000 0.987 301 D CA 1.635 55.523 54.000 -0.187 0.000 0.829 301 D CB -0.167 40.577 40.800 -0.093 0.000 0.961 301 D HN 0.355 nan 8.370 nan 0.000 0.460 302 A N 0.444 123.167 122.820 -0.162 0.000 1.902 302 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 302 A C 2.366 179.833 177.584 -0.194 0.000 1.181 302 A CA 2.194 54.156 52.037 -0.125 0.000 0.623 302 A CB -1.130 17.848 19.000 -0.038 0.000 0.818 302 A HN 0.342 nan 8.150 nan 0.000 0.443 303 A N -0.415 122.217 122.820 -0.313 0.000 1.902 303 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 303 A C 2.036 179.293 177.584 -0.545 0.000 1.181 303 A CA 1.872 53.709 52.037 -0.333 0.000 0.623 303 A CB -0.559 18.210 19.000 -0.385 0.000 0.818 303 A HN 0.677 nan 8.150 nan 0.000 0.443 304 E N -0.738 118.856 120.200 -1.010 0.000 2.077 304 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 304 E C 2.143 178.526 176.600 -0.362 0.000 0.989 304 E CA 1.253 56.951 56.400 -1.170 0.000 0.800 304 E CB -0.114 28.938 29.700 -1.080 0.000 0.746 304 E HN 0.544 nan 8.360 nan 0.000 0.452 305 Q N 0.564 120.211 119.800 -0.254 0.000 2.096 305 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 305 Q C 2.065 178.024 176.000 -0.068 0.000 0.982 305 Q CA 1.532 57.264 55.803 -0.118 0.000 0.850 305 Q CB -0.313 28.366 28.738 -0.099 0.000 0.901 305 Q HN 0.248 nan 8.270 nan 0.000 0.422 306 K N -0.143 120.217 120.400 -0.066 0.000 2.057 306 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 306 K C 1.989 178.592 176.600 0.004 0.000 1.050 306 K CA 0.758 57.031 56.287 -0.024 0.000 0.935 306 K CB -0.250 32.246 32.500 -0.008 0.000 0.715 306 K HN 0.043 nan 8.250 nan 0.000 0.439 307 F N 2.361 122.239 119.950 -0.120 0.000 2.095 307 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 307 F C 1.668 177.426 175.800 -0.070 0.000 1.104 307 F CA 2.011 59.960 58.000 -0.084 0.000 1.232 307 F CB -0.222 38.803 39.000 0.043 0.000 0.987 307 F HN 0.152 nan 8.300 nan 0.000 0.475 308 D N -0.062 120.392 120.400 0.089 0.000 2.123 308 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 308 D C 2.461 178.713 176.300 -0.080 0.000 0.992 308 D CA 1.483 55.486 54.000 0.004 0.000 0.833 308 D CB -1.103 39.718 40.800 0.034 0.000 0.954 308 D HN 0.455 nan 8.370 nan 0.000 0.455 309 G N 0.403 109.158 108.800 -0.075 0.000 2.418 309 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 309 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 309 G C 1.481 176.310 174.900 -0.119 0.000 1.158 309 G CA 0.745 45.798 45.100 -0.079 0.000 0.771 309 G HN 0.311 nan 8.290 nan 0.000 0.545 310 Q N -0.313 119.381 119.800 -0.177 0.000 2.079 310 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 310 Q C 2.577 178.415 176.000 -0.270 0.000 0.974 310 Q CA 0.777 56.445 55.803 -0.225 0.000 0.840 310 Q CB -0.199 28.369 28.738 -0.283 0.000 0.898 310 Q HN 0.499 nan 8.270 nan 0.000 0.430 311 L N 0.114 121.119 121.223 -0.362 0.000 2.042 311 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 311 L C 2.566 179.342 176.870 -0.156 0.000 1.076 311 L CA 1.195 55.860 54.840 -0.292 0.000 0.749 311 L CB -0.599 41.293 42.059 -0.277 0.000 0.893 311 L HN 0.311 nan 8.230 nan 0.000 0.432 312 A N -0.201 122.547 122.820 -0.120 0.000 1.898 312 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 312 A C 2.319 179.863 177.584 -0.068 0.000 1.181 312 A CA 1.599 53.591 52.037 -0.074 0.000 0.620 312 A CB -0.324 18.642 19.000 -0.056 0.000 0.819 312 A HN 0.303 nan 8.150 nan 0.000 0.442 313 K N -0.619 119.734 120.400 -0.078 0.000 2.097 313 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 313 K C 2.126 178.691 176.600 -0.059 0.000 1.050 313 K CA 1.471 57.721 56.287 -0.062 0.000 0.938 313 K CB -0.097 32.365 32.500 -0.063 0.000 0.718 313 K HN 0.725 nan 8.250 nan 0.000 0.442 314 E N 0.348 120.500 120.200 -0.080 0.000 2.047 314 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 314 E C 1.579 178.150 176.600 -0.049 0.000 0.987 314 E CA 1.544 57.904 56.400 -0.067 0.000 0.799 314 E CB 0.106 29.750 29.700 -0.094 0.000 0.752 314 E HN 0.132 nan 8.360 nan 0.000 0.449 315 T N 0.516 115.037 114.554 -0.054 0.000 2.759 315 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 315 T C 1.782 176.465 174.700 -0.028 0.000 1.042 315 T CA 1.330 63.408 62.100 -0.037 0.000 1.140 315 T CB -0.273 68.573 68.868 -0.036 0.000 0.864 315 T HN 0.344 nan 8.240 nan 0.000 0.455 316 A N 0.961 123.763 122.820 -0.030 0.000 2.119 316 A HA 0.410 4.729 4.320 -0.000 0.000 0.217 316 A C 1.436 179.009 177.584 -0.018 0.000 1.153 316 A CA 0.888 52.911 52.037 -0.022 0.000 0.692 316 A CB -0.592 18.394 19.000 -0.023 0.000 0.799 316 A HN 0.507 nan 8.150 nan 0.000 0.458 317 G N 0.000 108.788 108.800 -0.020 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 317 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925