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 1ose_1_A DATA FIRST_RESID 2 DATA SEQUENCE YAPQTQSGRT SIVHLFEWRW VDIALEcERY LGPKGFGGVQ VSPPNENIVV DATA SEQUENCE TNPSRPWWER YQPVSYKLcT RSGNENEFRD MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGSGAAAGT GTTcGSYCNP GSREFPAVPY SAWDFNDGKc KTASGGIESY DATA SEQUENCE NDPYQVRDcQ LVGLLDLALE KDYVRSMIAD YLNKLIDIGV AGFRIDASKH DATA SEQUENCE MWPGDIKAVL DKLHNLNTNW FPAGSRPFIF QEVIDLGGEA IQSSEYFGNG DATA SEQUENCE RVTEFKYGAK LGTVVRKWSG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KVAVGFMLAH PYGFTRVMSS YRWARNFVNG DATA SEQUENCE EDVNDWIGPP NNNGVIKEVT INADTTcGND WVcEHRWREI RNMVWFRNVV DATA SEQUENCE DGEPFANWWD NGSNQVAFGR GNRGFIVFNN DDWQLSSTLQ TGLPGGTYcD DATA SEQUENCE VISGDKVGNS cTGIKVYVSS DGTAQFSISN SAEDPFIAIH AESKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.968 175.900 0.113 0.000 1.272 2 Y CA 0.000 58.208 58.100 0.179 0.000 1.940 2 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 3 A N 4.068 126.959 122.820 0.119 0.000 2.409 3 A HA 0.407 4.729 4.320 0.003 0.000 0.267 3 A C -1.351 175.954 177.584 -0.464 0.000 1.127 3 A CA -0.911 51.045 52.037 -0.135 0.000 0.795 3 A CB 0.079 19.047 19.000 -0.055 0.000 1.061 3 A HN 0.130 nan 8.150 nan 0.000 0.502 4 P HA -0.163 nan 4.420 nan 0.000 0.225 4 P C -0.096 176.882 177.300 -0.538 0.000 1.148 4 P CA 0.768 62.855 63.100 -1.688 0.000 0.779 4 P CB 0.124 30.665 31.700 -1.932 0.000 0.780 5 Q N -0.826 118.825 119.800 -0.249 0.000 2.494 5 Q HA -0.123 4.219 4.340 0.003 0.000 0.266 5 Q C 0.287 176.364 176.000 0.129 0.000 1.053 5 Q CA 1.386 57.202 55.803 0.022 0.000 1.029 5 Q CB -3.166 25.617 28.738 0.075 0.000 1.423 5 Q HN 0.503 nan 8.270 nan 0.000 0.516 6 T N -2.975 111.597 114.554 0.030 0.000 2.828 6 T HA 0.374 4.726 4.350 0.003 0.000 0.290 6 T C 0.481 175.207 174.700 0.044 0.000 1.019 6 T CA -0.601 61.548 62.100 0.081 0.000 1.031 6 T CB 1.776 70.702 68.868 0.097 0.000 1.001 6 T HN 0.268 nan 8.240 nan 0.000 0.531 7 Q N 1.019 120.832 119.800 0.022 0.000 2.361 7 Q HA 0.160 4.502 4.340 0.003 0.000 0.276 7 Q C 0.310 176.305 176.000 -0.009 0.000 1.022 7 Q CA -0.252 55.547 55.803 -0.007 0.000 0.898 7 Q CB 0.415 29.140 28.738 -0.022 0.000 1.246 7 Q HN 0.826 nan 8.270 nan 0.000 0.410 8 S N 2.488 118.179 115.700 -0.016 0.000 2.642 8 S HA 0.146 4.618 4.470 0.003 0.000 0.308 8 S C 1.006 175.576 174.600 -0.050 0.000 1.255 8 S CA 1.231 59.415 58.200 -0.027 0.000 1.057 8 S CB -0.381 62.804 63.200 -0.026 0.000 0.785 8 S HN 1.079 nan 8.310 nan 0.000 0.500 9 G N 4.506 113.266 108.800 -0.066 0.000 2.199 9 G HA2 -0.233 3.729 3.960 0.003 0.000 0.254 9 G HA3 -0.233 3.729 3.960 0.003 0.000 0.254 9 G C 0.020 174.836 174.900 -0.139 0.000 0.982 9 G CA 0.223 45.254 45.100 -0.115 0.000 0.632 9 G HN 0.789 nan 8.290 nan 0.000 0.529 10 R N 0.554 121.008 120.500 -0.077 0.000 2.294 10 R HA 0.555 4.897 4.340 0.003 0.000 0.319 10 R C 1.104 177.400 176.300 -0.007 0.000 0.984 10 R CA 0.283 56.344 56.100 -0.065 0.000 0.861 10 R CB 1.011 31.306 30.300 -0.008 0.000 1.104 10 R HN 0.296 nan 8.270 nan 0.000 0.451 11 T N -2.552 111.951 114.554 -0.084 0.000 3.084 11 T HA 0.249 4.601 4.350 0.003 0.000 0.270 11 T C 0.325 174.742 174.700 -0.471 0.000 1.008 11 T CA -0.269 61.753 62.100 -0.130 0.000 0.900 11 T CB 0.407 69.169 68.868 -0.178 0.000 1.084 11 T HN 0.298 nan 8.240 nan 0.000 0.538 12 S N 1.218 116.743 115.700 -0.291 0.000 2.618 12 S HA 0.794 5.266 4.470 0.003 0.000 0.277 12 S C -0.949 173.656 174.600 0.009 0.000 1.138 12 S CA -1.113 56.865 58.200 -0.369 0.000 0.844 12 S CB 1.859 64.899 63.200 -0.267 0.000 1.127 12 S HN 0.591 nan 8.310 nan 0.000 0.474 13 I N -1.353 119.249 120.570 0.053 0.000 2.785 13 I HA 0.905 5.077 4.170 0.003 0.000 0.302 13 I C -1.324 174.894 176.117 0.169 0.000 1.069 13 I CA -1.210 60.207 61.300 0.196 0.000 1.045 13 I CB 1.824 39.936 38.000 0.187 0.000 1.236 13 I HN 0.355 nan 8.210 nan 0.000 0.429 14 V N 2.286 122.292 119.914 0.153 0.000 2.555 14 V HA 0.336 4.458 4.120 0.003 0.000 0.302 14 V C -0.531 175.597 176.094 0.057 0.000 1.038 14 V CA -0.551 61.778 62.300 0.047 0.000 0.887 14 V CB 1.195 32.887 31.823 -0.219 0.000 0.991 14 V HN 0.782 nan 8.190 nan 0.000 0.434 15 H N 4.862 123.901 119.070 -0.051 0.000 2.787 15 H HA 0.420 4.978 4.556 0.003 0.000 0.275 15 H C -0.369 174.905 175.328 -0.091 0.000 1.183 15 H CA -1.036 55.010 56.048 -0.003 0.000 1.290 15 H CB 0.417 30.208 29.762 0.050 0.000 1.438 15 H HN 0.602 nan 8.280 nan 0.000 0.487 16 L N 6.637 127.770 121.223 -0.150 0.000 2.384 16 L HA 0.058 4.399 4.340 0.003 0.000 0.258 16 L C 0.166 176.925 176.870 -0.184 0.000 1.266 16 L CA -0.514 53.937 54.840 -0.648 0.000 1.162 16 L CB -0.786 40.584 42.059 -1.148 0.000 1.375 16 L HN 0.441 nan 8.230 nan 0.000 0.420 17 F N 4.401 124.140 119.950 -0.352 0.000 2.569 17 F HA -0.051 4.478 4.527 0.002 0.000 0.395 17 F C 1.415 177.449 175.800 0.390 0.000 1.028 17 F CA 0.222 58.106 58.000 -0.194 0.000 1.158 17 F CB -0.110 38.702 39.000 -0.313 0.000 1.023 17 F HN 0.512 nan 8.300 nan 0.000 0.547 18 E N 2.397 122.610 120.200 0.021 0.000 3.370 18 E HA -0.308 4.043 4.350 0.003 0.000 0.291 18 E C -0.420 176.285 176.600 0.175 0.000 0.916 18 E CA 0.966 57.355 56.400 -0.017 0.000 0.981 18 E CB -1.640 27.905 29.700 -0.259 0.000 1.498 18 E HN 0.617 nan 8.360 nan 0.000 0.452 19 W N 1.473 122.705 121.300 -0.114 0.000 2.137 19 W HA 0.179 4.841 4.660 0.004 0.000 0.344 19 W C 1.527 177.877 176.519 -0.281 0.000 1.286 19 W CA 0.051 57.223 57.345 -0.287 0.000 1.240 19 W CB 0.246 29.543 29.460 -0.273 0.000 1.141 19 W HN -0.100 nan 8.180 nan 0.000 0.579 20 R N 1.463 121.891 120.500 -0.120 0.000 2.490 20 R HA 0.122 4.464 4.340 0.003 0.000 0.278 20 R C 1.019 177.337 176.300 0.029 0.000 1.069 20 R CA -0.462 55.497 56.100 -0.235 0.000 1.080 20 R CB 0.581 30.765 30.300 -0.193 0.000 1.030 20 R HN 0.683 nan 8.270 nan 0.000 0.491 21 W N 1.169 122.517 121.300 0.080 0.000 2.338 21 W HA -0.254 4.408 4.660 0.003 0.000 0.304 21 W C 2.043 178.575 176.519 0.023 0.000 1.212 21 W CA 0.589 57.968 57.345 0.057 0.000 1.264 21 W CB -0.450 29.057 29.460 0.078 0.000 1.142 21 W HN 0.473 nan 8.180 nan 0.000 0.512 22 V N -1.400 118.649 119.914 0.224 0.000 2.332 22 V HA -0.290 3.832 4.120 0.003 0.000 0.248 22 V C 1.710 177.858 176.094 0.090 0.000 1.055 22 V CA 2.309 64.681 62.300 0.121 0.000 1.038 22 V CB -1.077 30.785 31.823 0.065 0.000 0.651 22 V HN 0.060 nan 8.190 nan 0.000 0.450 23 D N 0.545 120.984 120.400 0.064 0.000 2.144 23 D HA -0.049 4.592 4.640 0.003 0.000 0.199 23 D C 2.195 178.631 176.300 0.227 0.000 0.984 23 D CA 1.835 55.866 54.000 0.051 0.000 0.834 23 D CB -0.143 40.556 40.800 -0.169 0.000 0.955 23 D HN 0.523 nan 8.370 nan 0.000 0.465 24 I N 1.217 121.957 120.570 0.284 0.000 2.252 24 I HA -0.235 3.936 4.170 0.003 0.000 0.245 24 I C 2.536 178.708 176.117 0.091 0.000 1.102 24 I CA 0.839 62.261 61.300 0.204 0.000 1.385 24 I CB -0.236 37.873 38.000 0.182 0.000 1.064 24 I HN -0.087 nan 8.210 nan 0.000 0.414 25 A N 1.169 124.036 122.820 0.079 0.000 1.883 25 A HA -0.193 4.128 4.320 0.003 0.000 0.217 25 A C 2.309 179.915 177.584 0.037 0.000 1.186 25 A CA 1.560 53.611 52.037 0.024 0.000 0.624 25 A CB -0.888 18.127 19.000 0.025 0.000 0.822 25 A HN 0.370 nan 8.150 nan 0.000 0.444 26 L N -1.201 120.060 121.223 0.063 0.000 2.017 26 L HA -0.196 4.146 4.340 0.003 0.000 0.208 26 L C 2.684 179.607 176.870 0.088 0.000 1.073 26 L CA 1.774 56.652 54.840 0.064 0.000 0.745 26 L CB -0.509 41.584 42.059 0.057 0.000 0.894 26 L HN 0.442 nan 8.230 nan 0.000 0.432 27 E N -0.316 119.959 120.200 0.126 0.000 2.118 27 E HA -0.231 4.120 4.350 0.003 0.000 0.195 27 E C 2.227 178.891 176.600 0.107 0.000 0.992 27 E CA 1.560 58.051 56.400 0.152 0.000 0.804 27 E CB -0.290 29.522 29.700 0.188 0.000 0.741 27 E HN 0.442 nan 8.360 nan 0.000 0.458 28 c N 0.395 119.023 118.600 0.047 0.000 2.429 28 c HA -0.094 4.478 4.570 0.003 0.000 0.277 28 c C 2.327 176.442 174.090 0.042 0.000 1.262 28 c CA 1.194 57.534 56.329 0.018 0.000 1.733 28 c CB -0.860 41.631 42.510 -0.031 0.000 2.010 28 c HN 0.539 nan 8.230 nan 0.000 0.483 29 E N 0.446 120.673 120.200 0.046 0.000 2.112 29 E HA -0.146 4.206 4.350 0.003 0.000 0.190 29 E C 2.334 178.977 176.600 0.071 0.000 0.979 29 E CA 0.855 57.283 56.400 0.047 0.000 0.814 29 E CB -0.217 29.505 29.700 0.037 0.000 0.762 29 E HN 0.708 nan 8.360 nan 0.000 0.460 30 R N -0.839 119.722 120.500 0.101 0.000 2.210 30 R HA -0.003 4.339 4.340 0.003 0.000 0.203 30 R C 1.292 177.714 176.300 0.202 0.000 1.010 30 R CA 0.980 57.157 56.100 0.128 0.000 1.008 30 R CB 0.012 30.386 30.300 0.123 0.000 0.923 30 R HN 0.223 nan 8.270 nan 0.000 0.469 31 Y N 0.236 120.572 120.300 0.061 0.000 3.199 31 Y HA 0.263 4.815 4.550 0.003 0.000 0.211 31 Y C 1.800 177.768 175.900 0.114 0.000 0.959 31 Y CA -0.208 57.941 58.100 0.082 0.000 1.528 31 Y CB 0.145 38.647 38.460 0.069 0.000 1.487 31 Y HN -0.163 nan 8.280 nan 0.000 0.403 32 L N 0.446 121.771 121.223 0.171 0.000 2.013 32 L HA -0.190 4.152 4.340 0.003 0.000 0.212 32 L C 2.478 179.439 176.870 0.153 0.000 1.073 32 L CA 1.806 56.705 54.840 0.099 0.000 0.753 32 L CB -1.200 40.865 42.059 0.009 0.000 0.890 32 L HN 0.505 nan 8.230 nan 0.000 0.432 33 G N 0.335 109.189 108.800 0.090 0.000 2.484 33 G HA2 -0.178 3.784 3.960 0.003 0.000 0.215 33 G HA3 -0.178 3.784 3.960 0.003 0.000 0.215 33 G C -0.612 174.341 174.900 0.088 0.000 1.219 33 G CA 0.783 45.930 45.100 0.079 0.000 0.791 33 G HN 0.309 nan 8.290 nan 0.000 0.550 34 P HA -0.028 nan 4.420 nan 0.000 0.218 34 P C 1.230 178.571 177.300 0.070 0.000 1.148 34 P CA 1.189 64.318 63.100 0.048 0.000 0.822 34 P CB 0.077 31.783 31.700 0.009 0.000 0.784 35 K N -1.198 119.217 120.400 0.026 0.000 2.504 35 K HA 0.323 4.645 4.320 0.003 0.000 0.199 35 K C 1.057 177.851 176.600 0.324 0.000 1.028 35 K CA 0.448 56.791 56.287 0.094 0.000 1.164 35 K CB -1.033 31.351 32.500 -0.194 0.000 0.877 35 K HN 0.068 nan 8.250 nan 0.000 0.508 36 G N 0.622 109.599 108.800 0.295 0.000 2.225 36 G HA2 -0.300 3.661 3.960 0.003 0.000 0.267 36 G HA3 -0.300 3.661 3.960 0.003 0.000 0.267 36 G C -0.215 174.697 174.900 0.021 0.000 1.024 36 G CA -0.210 44.968 45.100 0.131 0.000 0.784 36 G HN 0.256 nan 8.290 nan 0.000 0.507 37 F N 0.394 120.377 119.950 0.054 0.000 2.443 37 F HA 0.479 5.007 4.527 0.003 0.000 0.353 37 F C 1.859 177.687 175.800 0.046 0.000 1.101 37 F CA 0.858 58.891 58.000 0.054 0.000 1.226 37 F CB 1.304 40.348 39.000 0.073 0.000 1.140 37 F HN 0.000 nan 8.300 nan 0.000 0.557 38 G N 1.811 110.735 108.800 0.205 0.000 2.408 38 G HA2 0.348 4.309 3.960 0.003 0.000 0.217 38 G HA3 0.348 4.309 3.960 0.003 0.000 0.217 38 G C 0.545 175.596 174.900 0.252 0.000 1.150 38 G CA 0.764 45.983 45.100 0.197 0.000 0.776 38 G HN 1.023 nan 8.290 nan 0.000 0.542 39 G N -2.316 106.668 108.800 0.308 0.000 2.430 39 G HA2 0.458 4.419 3.960 0.003 0.000 0.300 39 G HA3 0.458 4.419 3.960 0.003 0.000 0.300 39 G C -2.205 172.853 174.900 0.263 0.000 1.330 39 G CA -0.161 45.124 45.100 0.309 0.000 0.813 39 G HN 0.515 nan 8.290 nan 0.000 0.487 40 V N 0.339 120.387 119.914 0.223 0.000 2.709 40 V HA 0.591 4.712 4.120 0.003 0.000 0.308 40 V C -0.268 175.986 176.094 0.267 0.000 1.062 40 V CA -0.660 61.725 62.300 0.142 0.000 0.901 40 V CB 1.721 33.524 31.823 -0.034 0.000 1.003 40 V HN 0.878 nan 8.190 nan 0.000 0.425 41 Q N 3.435 123.399 119.800 0.274 0.000 2.303 41 Q HA 0.636 4.978 4.340 0.003 0.000 0.257 41 Q C -0.658 175.531 176.000 0.314 0.000 0.941 41 Q CA -0.456 55.529 55.803 0.302 0.000 0.931 41 Q CB 1.823 30.681 28.738 0.201 0.000 1.215 41 Q HN 0.803 nan 8.270 nan 0.000 0.437 42 V N 1.148 121.242 119.914 0.300 0.000 2.973 42 V HA 0.598 4.719 4.120 0.003 0.000 0.314 42 V C 0.126 176.503 176.094 0.472 0.000 1.066 42 V CA -0.804 61.746 62.300 0.417 0.000 1.021 42 V CB 1.636 33.699 31.823 0.400 0.000 1.076 42 V HN 0.764 nan 8.190 nan 0.000 0.462 43 S N 2.208 118.244 115.700 0.560 0.000 2.600 43 S HA 0.380 4.852 4.470 0.003 0.000 0.265 43 S C -2.408 172.431 174.600 0.397 0.000 1.325 43 S CA -0.471 57.998 58.200 0.449 0.000 1.002 43 S CB 0.386 63.788 63.200 0.336 0.000 0.921 43 S HN 0.833 nan 8.310 nan 0.000 0.554 44 P HA 0.039 nan 4.420 nan 0.000 0.256 44 P C -1.864 175.600 177.300 0.273 0.000 1.173 44 P CA -0.638 62.554 63.100 0.153 0.000 0.768 44 P CB 0.105 31.760 31.700 -0.076 0.000 0.758 45 P HA -0.055 nan 4.420 nan 0.000 0.249 45 P C -0.191 177.226 177.300 0.194 0.000 1.229 45 P CA 0.626 63.952 63.100 0.376 0.000 0.788 45 P CB 0.249 31.939 31.700 -0.015 0.000 1.072 46 N N 0.449 119.229 118.700 0.133 0.000 2.495 46 N HA 0.065 4.807 4.740 0.003 0.000 0.280 46 N C -0.221 175.285 175.510 -0.007 0.000 1.168 46 N CA -0.518 52.544 53.050 0.021 0.000 0.978 46 N CB 1.299 39.713 38.487 -0.122 0.000 1.191 46 N HN -0.053 nan 8.380 nan 0.000 0.497 47 E N 0.144 120.317 120.200 -0.045 0.000 2.452 47 E HA -0.064 4.288 4.350 0.003 0.000 0.261 47 E C -0.380 176.187 176.600 -0.054 0.000 0.987 47 E CA -0.052 56.325 56.400 -0.040 0.000 0.926 47 E CB 0.322 29.995 29.700 -0.046 0.000 0.934 47 E HN 0.734 nan 8.360 nan 0.000 0.452 48 N N 4.198 122.883 118.700 -0.025 0.000 2.577 48 N HA 0.289 5.030 4.740 0.003 0.000 0.285 48 N C -0.610 174.899 175.510 -0.000 0.000 1.309 48 N CA -0.779 52.264 53.050 -0.011 0.000 0.798 48 N CB 1.020 39.505 38.487 -0.004 0.000 1.463 48 N HN 0.429 nan 8.380 nan 0.000 0.518 49 I N 0.803 121.386 120.570 0.020 0.000 2.638 49 I HA 0.106 4.278 4.170 0.003 0.000 0.286 49 I C -0.346 175.768 176.117 -0.005 0.000 1.088 49 I CA -0.664 60.644 61.300 0.013 0.000 1.397 49 I CB 1.010 39.032 38.000 0.037 0.000 1.414 49 I HN 0.252 nan 8.210 nan 0.000 0.566 50 V N 8.160 128.061 119.914 -0.023 0.000 2.389 50 V HA 0.130 4.251 4.120 0.003 0.000 0.264 50 V C -0.024 176.041 176.094 -0.050 0.000 1.049 50 V CA -0.425 61.850 62.300 -0.042 0.000 0.932 50 V CB 0.930 32.728 31.823 -0.042 0.000 1.011 50 V HN 0.393 nan 8.190 nan 0.000 0.475 51 V N 5.507 125.375 119.914 -0.078 0.000 2.385 51 V HA 0.196 4.318 4.120 0.003 0.000 0.269 51 V C 1.306 177.319 176.094 -0.135 0.000 1.043 51 V CA 0.301 62.542 62.300 -0.098 0.000 0.906 51 V CB 1.279 33.007 31.823 -0.159 0.000 0.995 51 V HN 1.032 nan 8.190 nan 0.000 0.467 52 T N 0.585 115.075 114.554 -0.105 0.000 3.044 52 T HA 0.122 4.473 4.350 0.003 0.000 0.250 52 T C 0.593 175.208 174.700 -0.143 0.000 1.081 52 T CA 0.111 62.146 62.100 -0.108 0.000 1.040 52 T CB -0.161 68.662 68.868 -0.074 0.000 0.962 52 T HN 0.485 nan 8.240 nan 0.000 0.506 53 N N 2.612 121.219 118.700 -0.156 0.000 2.609 53 N HA 0.406 5.147 4.740 0.003 0.000 0.268 53 N C -2.843 172.536 175.510 -0.218 0.000 1.106 53 N CA -1.381 51.553 53.050 -0.194 0.000 0.823 53 N CB 1.669 40.082 38.487 -0.122 0.000 1.263 53 N HN 0.073 nan 8.380 nan 0.000 0.533 54 P HA 0.195 nan 4.420 nan 0.000 0.274 54 P C -0.646 176.361 177.300 -0.487 0.000 1.256 54 P CA -0.442 62.224 63.100 -0.724 0.000 0.795 54 P CB 0.571 31.261 31.700 -1.683 0.000 1.038 55 S N 2.125 117.609 115.700 -0.359 0.000 2.560 55 S HA 0.021 4.493 4.470 0.003 0.000 0.323 55 S C 0.187 174.776 174.600 -0.018 0.000 1.191 55 S CA -0.195 57.944 58.200 -0.101 0.000 1.231 55 S CB -0.841 62.370 63.200 0.020 0.000 1.224 55 S HN 0.355 nan 8.310 nan 0.000 0.545 56 R N 0.206 120.637 120.500 -0.116 0.000 3.127 56 R HA -0.131 4.211 4.340 0.003 0.000 0.247 56 R C -2.627 173.590 176.300 -0.139 0.000 0.896 56 R CA 0.160 56.183 56.100 -0.128 0.000 0.624 56 R CB -2.630 27.623 30.300 -0.078 0.000 1.154 56 R HN 0.435 nan 8.270 nan 0.000 0.474 57 P HA -0.023 nan 4.420 nan 0.000 0.272 57 P C 1.468 178.519 177.300 -0.414 0.000 1.240 57 P CA -0.459 62.363 63.100 -0.463 0.000 0.791 57 P CB 0.226 31.097 31.700 -1.381 0.000 0.978 58 W N 2.125 123.309 121.300 -0.194 0.000 2.402 58 W HA -0.090 4.572 4.660 0.002 0.000 0.286 58 W C 1.723 178.373 176.519 0.220 0.000 1.221 58 W CA 0.689 58.056 57.345 0.037 0.000 1.257 58 W CB -1.718 27.896 29.460 0.257 0.000 1.120 58 W HN 0.458 nan 8.180 nan 0.000 0.551 59 W N 3.410 124.274 121.300 -0.728 0.000 2.825 59 W HA 0.004 4.666 4.660 0.003 0.000 0.243 59 W C 1.601 178.081 176.519 -0.065 0.000 1.293 59 W CA 0.933 57.943 57.345 -0.557 0.000 1.403 59 W CB -1.331 27.456 29.460 -1.120 0.000 1.134 59 W HN 0.202 nan 8.180 nan 0.000 0.666 60 E N 1.835 122.055 120.200 0.034 0.000 2.268 60 E HA -0.166 4.185 4.350 0.003 0.000 0.195 60 E C 1.806 178.478 176.600 0.121 0.000 0.995 60 E CA 0.817 57.279 56.400 0.103 0.000 0.836 60 E CB -0.540 29.108 29.700 -0.086 0.000 0.763 60 E HN 0.262 nan 8.360 nan 0.000 0.491 61 R N -0.408 120.157 120.500 0.107 0.000 2.316 61 R HA -0.018 4.323 4.340 0.003 0.000 0.202 61 R C 0.385 176.575 176.300 -0.184 0.000 1.029 61 R CA 0.649 56.729 56.100 -0.034 0.000 1.018 61 R CB -0.021 30.235 30.300 -0.072 0.000 0.888 61 R HN 0.326 nan 8.270 nan 0.000 0.471 62 Y N 0.246 120.686 120.300 0.233 0.000 2.571 62 Y HA 0.206 4.757 4.550 0.002 0.000 0.275 62 Y C 0.093 176.164 175.900 0.284 0.000 1.179 62 Y CA -0.087 58.180 58.100 0.278 0.000 1.242 62 Y CB 0.616 39.265 38.460 0.314 0.000 1.126 62 Y HN -0.099 nan 8.280 nan 0.000 0.524 63 Q N 1.053 120.999 119.800 0.244 0.000 2.798 63 Q HA 0.284 4.625 4.340 0.003 0.000 0.250 63 Q C -2.755 173.303 176.000 0.096 0.000 1.006 63 Q CA -2.068 53.852 55.803 0.194 0.000 0.759 63 Q CB 1.407 30.244 28.738 0.166 0.000 1.201 63 Q HN 0.066 nan 8.270 nan 0.000 0.486 64 P HA -0.064 nan 4.420 nan 0.000 0.269 64 P C 0.400 177.643 177.300 -0.095 0.000 1.215 64 P CA 0.044 63.098 63.100 -0.078 0.000 0.780 64 P CB 0.984 32.588 31.700 -0.160 0.000 0.898 65 V N -1.076 118.775 119.914 -0.104 0.000 3.485 65 V HA 0.368 4.490 4.120 0.003 0.000 0.280 65 V C 0.193 176.244 176.094 -0.072 0.000 1.495 65 V CA 0.770 63.090 62.300 0.032 0.000 1.018 65 V CB -0.114 31.766 31.823 0.095 0.000 0.818 65 V HN 0.684 nan 8.190 nan 0.000 0.436 66 S N -1.142 114.373 115.700 -0.308 0.000 2.669 66 S HA 0.581 5.052 4.470 0.003 0.000 0.266 66 S C -0.994 173.194 174.600 -0.686 0.000 1.149 66 S CA -0.195 57.734 58.200 -0.452 0.000 0.842 66 S CB 0.762 63.851 63.200 -0.186 0.000 1.160 66 S HN 0.114 nan 8.310 nan 0.000 0.487 67 Y N 0.913 121.055 120.300 -0.262 0.000 2.681 67 Y HA 0.466 5.017 4.550 0.003 0.000 0.267 67 Y C 0.474 176.237 175.900 -0.228 0.000 1.166 67 Y CA -0.772 57.056 58.100 -0.453 0.000 1.209 67 Y CB 0.084 38.197 38.460 -0.577 0.000 1.161 67 Y HN 0.388 nan 8.280 nan 0.000 0.534 68 K N 0.888 121.261 120.400 -0.045 0.000 2.368 68 K HA 0.194 4.516 4.320 0.003 0.000 0.282 68 K C -0.531 176.081 176.600 0.021 0.000 1.035 68 K CA -0.573 55.719 56.287 0.008 0.000 0.973 68 K CB 0.846 33.348 32.500 0.003 0.000 0.957 68 K HN -0.037 nan 8.250 nan 0.000 0.474 69 L N 3.814 125.058 121.223 0.036 0.000 2.382 69 L HA 0.054 4.396 4.340 0.003 0.000 0.259 69 L C -0.447 176.488 176.870 0.108 0.000 1.291 69 L CA 0.326 55.182 54.840 0.026 0.000 1.176 69 L CB -0.406 41.602 42.059 -0.084 0.000 1.373 69 L HN 0.611 nan 8.230 nan 0.000 0.426 70 c N 2.103 120.768 118.600 0.108 0.000 2.892 70 c HA 0.733 5.305 4.570 0.003 0.000 0.360 70 c C 0.288 174.424 174.090 0.078 0.000 1.054 70 c CA 0.038 56.430 56.329 0.105 0.000 1.326 70 c CB 0.019 42.567 42.510 0.062 0.000 1.806 70 c HN 0.881 nan 8.230 nan 0.000 0.490 71 T N 1.856 116.459 114.554 0.082 0.000 2.654 71 T HA 0.495 4.846 4.350 0.003 0.000 0.289 71 T C 0.915 175.571 174.700 -0.074 0.000 1.062 71 T CA -0.691 61.413 62.100 0.007 0.000 1.041 71 T CB 1.031 69.913 68.868 0.023 0.000 1.417 71 T HN 0.488 nan 8.240 nan 0.000 0.510 72 R N 0.108 120.538 120.500 -0.117 0.000 2.237 72 R HA 0.080 4.422 4.340 0.003 0.000 0.219 72 R C 2.169 178.311 176.300 -0.263 0.000 1.080 72 R CA 1.028 57.038 56.100 -0.150 0.000 0.995 72 R CB -0.319 29.904 30.300 -0.129 0.000 0.875 72 R HN 0.526 nan 8.270 nan 0.000 0.462 73 S N -0.527 114.898 115.700 -0.458 0.000 2.496 73 S HA 0.157 4.628 4.470 0.003 0.000 0.224 73 S C 0.718 174.756 174.600 -0.937 0.000 0.996 73 S CA 0.652 58.316 58.200 -0.895 0.000 0.927 73 S CB 0.726 62.867 63.200 -1.764 0.000 0.774 73 S HN 0.637 nan 8.310 nan 0.000 0.524 74 G N 1.494 110.011 108.800 -0.472 0.000 2.369 74 G HA2 0.127 4.088 3.960 0.003 0.000 0.295 74 G HA3 0.127 4.088 3.960 0.003 0.000 0.295 74 G C -1.463 173.578 174.900 0.235 0.000 1.298 74 G CA -0.641 44.415 45.100 -0.073 0.000 0.940 74 G HN 0.343 nan 8.290 nan 0.000 0.536 75 N N -0.737 118.143 118.700 0.300 0.000 2.530 75 N HA 0.449 5.191 4.740 0.003 0.000 0.283 75 N C 1.000 176.711 175.510 0.335 0.000 1.238 75 N CA 0.037 53.247 53.050 0.267 0.000 0.971 75 N CB 1.134 39.718 38.487 0.161 0.000 1.195 75 N HN 0.768 nan 8.380 nan 0.000 0.583 76 E N -0.347 119.985 120.200 0.220 0.000 2.118 76 E HA -0.243 4.109 4.350 0.003 0.000 0.195 76 E C 0.801 177.528 176.600 0.211 0.000 0.992 76 E CA 1.339 57.857 56.400 0.196 0.000 0.804 76 E CB -0.200 29.572 29.700 0.120 0.000 0.741 76 E HN 0.651 nan 8.360 nan 0.000 0.458 77 N N 0.142 118.946 118.700 0.174 0.000 2.084 77 N HA -0.163 4.579 4.740 0.003 0.000 0.190 77 N C 1.668 177.271 175.510 0.155 0.000 1.030 77 N CA 1.485 54.620 53.050 0.141 0.000 0.849 77 N CB -0.019 38.536 38.487 0.113 0.000 1.012 77 N HN 0.197 nan 8.380 nan 0.000 0.423 78 E N 0.051 120.380 120.200 0.214 0.000 2.110 78 E HA -0.192 4.160 4.350 0.003 0.000 0.193 78 E C 1.552 178.275 176.600 0.206 0.000 0.988 78 E CA 0.733 57.282 56.400 0.247 0.000 0.804 78 E CB -0.135 29.773 29.700 0.347 0.000 0.745 78 E HN 0.341 nan 8.360 nan 0.000 0.458 79 F N 1.830 121.794 119.950 0.022 0.000 2.075 79 F HA -0.158 4.370 4.527 0.003 0.000 0.297 79 F C 2.266 177.931 175.800 -0.225 0.000 1.113 79 F CA 1.548 59.317 58.000 -0.385 0.000 1.218 79 F CB 0.044 38.773 39.000 -0.451 0.000 0.984 79 F HN -0.214 nan 8.300 nan 0.000 0.472 80 R N -0.067 120.465 120.500 0.054 0.000 2.105 80 R HA -0.215 4.127 4.340 0.003 0.000 0.239 80 R C 1.941 178.191 176.300 -0.084 0.000 1.135 80 R CA 1.795 57.896 56.100 0.001 0.000 0.967 80 R CB -0.813 29.550 30.300 0.105 0.000 0.861 80 R HN 0.363 nan 8.270 nan 0.000 0.442 81 D N 0.543 120.919 120.400 -0.041 0.000 2.117 81 D HA -0.190 4.451 4.640 0.003 0.000 0.197 81 D C 1.940 178.178 176.300 -0.102 0.000 0.987 81 D CA 1.218 55.199 54.000 -0.031 0.000 0.829 81 D CB 0.021 40.834 40.800 0.022 0.000 0.961 81 D HN 0.097 nan 8.370 nan 0.000 0.460 82 M N -0.213 119.284 119.600 -0.173 0.000 2.086 82 M HA -0.172 4.309 4.480 0.003 0.000 0.261 82 M C 1.846 177.942 176.300 -0.341 0.000 1.067 82 M CA 1.410 56.574 55.300 -0.226 0.000 1.116 82 M CB -0.145 32.295 32.600 -0.266 0.000 1.348 82 M HN -0.004 nan 8.290 nan 0.000 0.407 83 V N 0.726 120.335 119.914 -0.509 0.000 2.332 83 V HA -0.278 3.843 4.120 0.003 0.000 0.248 83 V C 2.357 178.160 176.094 -0.486 0.000 1.055 83 V CA 2.416 64.393 62.300 -0.539 0.000 1.038 83 V CB -1.335 30.148 31.823 -0.568 0.000 0.651 83 V HN 0.606 nan 8.190 nan 0.000 0.450 84 T N -0.291 114.079 114.554 -0.306 0.000 2.674 84 T HA -0.199 4.153 4.350 0.003 0.000 0.265 84 T C 2.069 176.678 174.700 -0.152 0.000 1.039 84 T CA 1.659 63.660 62.100 -0.164 0.000 1.150 84 T CB -0.255 68.655 68.868 0.069 0.000 0.864 84 T HN 0.426 nan 8.240 nan 0.000 0.427 85 R N 0.068 120.496 120.500 -0.120 0.000 2.096 85 R HA -0.026 4.316 4.340 0.003 0.000 0.235 85 R C 2.761 178.984 176.300 -0.128 0.000 1.127 85 R CA 1.282 57.334 56.100 -0.081 0.000 0.968 85 R CB -0.702 29.568 30.300 -0.050 0.000 0.861 85 R HN 0.384 nan 8.270 nan 0.000 0.440 86 c N 0.511 118.987 118.600 -0.207 0.000 2.476 86 c HA 0.016 4.588 4.570 0.003 0.000 0.278 86 c C 2.293 176.209 174.090 -0.291 0.000 1.274 86 c CA 0.320 56.519 56.329 -0.216 0.000 1.713 86 c CB -0.893 41.473 42.510 -0.240 0.000 2.039 86 c HN 0.506 nan 8.230 nan 0.000 0.484 87 N N 1.674 120.069 118.700 -0.508 0.000 2.166 87 N HA -0.100 4.642 4.740 0.003 0.000 0.186 87 N C 1.324 176.579 175.510 -0.424 0.000 1.019 87 N CA 1.128 53.731 53.050 -0.745 0.000 0.856 87 N CB -0.635 36.788 38.487 -1.775 0.000 0.993 87 N HN 0.502 nan 8.380 nan 0.000 0.426 88 N N 0.368 118.942 118.700 -0.210 0.000 2.364 88 N HA -0.090 4.652 4.740 0.003 0.000 0.183 88 N C 1.328 176.838 175.510 -0.001 0.000 1.022 88 N CA 0.630 53.700 53.050 0.034 0.000 0.883 88 N CB 0.032 38.572 38.487 0.088 0.000 0.965 88 N HN 0.257 nan 8.380 nan 0.000 0.438 89 V N -4.423 115.462 119.914 -0.049 0.000 3.376 89 V HA 0.556 4.678 4.120 0.003 0.000 0.313 89 V C 1.183 177.260 176.094 -0.028 0.000 1.393 89 V CA 0.171 62.459 62.300 -0.021 0.000 1.125 89 V CB -0.035 31.784 31.823 -0.008 0.000 1.037 89 V HN 0.189 nan 8.190 nan 0.000 0.440 90 G N 0.239 108.999 108.800 -0.067 0.000 2.159 90 G HA2 -0.206 3.756 3.960 0.003 0.000 0.256 90 G HA3 -0.206 3.756 3.960 0.003 0.000 0.256 90 G C 0.026 174.888 174.900 -0.063 0.000 0.977 90 G CA 0.069 45.130 45.100 -0.065 0.000 0.652 90 G HN 0.884 nan 8.290 nan 0.000 0.531 91 V N 2.851 122.713 119.914 -0.087 0.000 2.350 91 V HA 0.537 4.659 4.120 0.003 0.000 0.276 91 V C 0.821 176.826 176.094 -0.148 0.000 1.028 91 V CA -1.144 61.121 62.300 -0.058 0.000 0.860 91 V CB 1.281 33.085 31.823 -0.031 0.000 0.990 91 V HN 0.356 nan 8.190 nan 0.000 0.453 92 R N 4.400 124.834 120.500 -0.111 0.000 2.577 92 R HA 0.559 4.900 4.340 0.003 0.000 0.269 92 R C -0.820 175.256 176.300 -0.374 0.000 1.084 92 R CA -0.618 55.328 56.100 -0.257 0.000 1.163 92 R CB 1.134 31.297 30.300 -0.227 0.000 1.100 92 R HN 0.407 nan 8.270 nan 0.000 0.547 93 I N 2.117 122.348 120.570 -0.564 0.000 2.465 93 I HA 0.299 4.471 4.170 0.003 0.000 0.291 93 I C -0.803 174.910 176.117 -0.674 0.000 1.014 93 I CA -0.988 60.027 61.300 -0.476 0.000 1.093 93 I CB 1.262 39.018 38.000 -0.407 0.000 1.267 93 I HN 0.448 nan 8.210 nan 0.000 0.431 94 Y N 4.639 124.927 120.300 -0.021 0.000 2.341 94 Y HA 0.508 5.060 4.550 0.003 0.000 0.338 94 Y C 0.210 176.107 175.900 -0.005 0.000 0.965 94 Y CA -0.910 57.177 58.100 -0.022 0.000 1.108 94 Y CB 1.955 40.529 38.460 0.189 0.000 1.180 94 Y HN 0.180 nan 8.280 nan 0.000 0.458 95 V N 2.910 122.852 119.914 0.046 0.000 2.481 95 V HA 0.139 4.260 4.120 0.003 0.000 0.286 95 V C -0.242 175.972 176.094 0.199 0.000 1.042 95 V CA -0.783 61.618 62.300 0.169 0.000 0.928 95 V CB 1.577 33.535 31.823 0.225 0.000 0.986 95 V HN 0.666 nan 8.190 nan 0.000 0.462 96 D N 4.012 124.527 120.400 0.192 0.000 2.374 96 D HA 0.334 4.976 4.640 0.003 0.000 0.240 96 D C 0.092 176.495 176.300 0.171 0.000 1.229 96 D CA -0.115 53.977 54.000 0.153 0.000 0.895 96 D CB 1.196 42.113 40.800 0.195 0.000 1.046 96 D HN 0.678 nan 8.370 nan 0.000 0.498 97 A N 4.282 127.178 122.820 0.126 0.000 2.316 97 A HA 0.370 4.692 4.320 0.003 0.000 0.311 97 A C -0.052 177.580 177.584 0.079 0.000 1.339 97 A CA -0.645 51.450 52.037 0.096 0.000 0.960 97 A CB 0.438 19.385 19.000 -0.089 0.000 1.152 97 A HN 0.386 nan 8.150 nan 0.000 0.547 98 V N 5.604 125.578 119.914 0.100 0.000 2.299 98 V HA 0.151 4.272 4.120 0.003 0.000 0.255 98 V C 0.925 176.983 176.094 -0.062 0.000 1.100 98 V CA 0.299 62.611 62.300 0.020 0.000 0.938 98 V CB -0.373 31.467 31.823 0.029 0.000 1.139 98 V HN 0.872 nan 8.190 nan 0.000 0.490 99 I N 0.823 121.336 120.570 -0.095 0.000 4.154 99 I HA 0.335 4.507 4.170 0.003 0.000 0.334 99 I C 1.430 177.472 176.117 -0.125 0.000 1.371 99 I CA 0.234 61.485 61.300 -0.082 0.000 1.110 99 I CB 0.146 38.106 38.000 -0.067 0.000 1.085 99 I HN 0.490 nan 8.210 nan 0.000 0.398 100 N N 1.536 120.120 118.700 -0.193 0.000 2.446 100 N HA -0.036 4.705 4.740 0.003 0.000 0.179 100 N C 0.285 175.777 175.510 -0.030 0.000 1.054 100 N CA 0.801 53.813 53.050 -0.063 0.000 0.905 100 N CB 0.092 38.636 38.487 0.095 0.000 0.973 100 N HN 0.775 nan 8.380 nan 0.000 0.448 101 H N -4.215 114.859 119.070 0.006 0.000 2.918 101 H HA 0.465 5.023 4.556 0.003 0.000 0.303 101 H C -0.730 174.575 175.328 -0.039 0.000 1.380 101 H CA -1.063 54.980 56.048 -0.008 0.000 1.134 101 H CB 0.448 30.216 29.762 0.009 0.000 1.842 101 H HN -0.264 nan 8.280 nan 0.000 0.533 102 M N 0.302 119.981 119.600 0.130 0.000 2.407 102 M HA 0.413 4.895 4.480 0.003 0.000 0.235 102 M C 0.712 177.069 176.300 0.094 0.000 0.846 102 M CA -0.739 54.519 55.300 -0.070 0.000 1.540 102 M CB 0.554 32.838 32.600 -0.527 0.000 1.274 102 M HN 0.951 nan 8.290 nan 0.000 0.802 103 C N 0.164 119.495 119.300 0.052 0.000 2.560 103 C HA 0.714 5.176 4.460 0.003 0.000 0.334 103 C C 1.022 176.059 174.990 0.078 0.000 1.404 103 C CA -0.911 58.178 59.018 0.118 0.000 2.410 103 C CB -0.754 27.082 27.740 0.159 0.000 2.268 103 C HN 0.846 nan 8.230 nan 0.000 0.673 104 G N 1.172 109.998 108.800 0.043 0.000 2.340 104 G HA2 0.352 4.314 3.960 0.003 0.000 0.245 104 G HA3 0.352 4.314 3.960 0.003 0.000 0.245 104 G C 0.953 175.847 174.900 -0.009 0.000 1.294 104 G CA 0.406 45.501 45.100 -0.009 0.000 0.896 104 G HN 1.523 nan 8.290 nan 0.000 0.522 105 S N 1.584 117.261 115.700 -0.039 0.000 2.442 105 S HA -0.078 4.394 4.470 0.003 0.000 0.236 105 S C 2.164 176.729 174.600 -0.058 0.000 1.007 105 S CA 1.116 59.282 58.200 -0.057 0.000 0.965 105 S CB -0.012 63.145 63.200 -0.071 0.000 0.773 105 S HN 0.824 nan 8.310 nan 0.000 0.504 106 G N 0.866 109.636 108.800 -0.049 0.000 2.880 106 G HA2 0.495 4.457 3.960 0.003 0.000 0.209 106 G HA3 0.495 4.457 3.960 0.003 0.000 0.209 106 G C 0.489 175.363 174.900 -0.043 0.000 1.157 106 G CA 0.094 45.166 45.100 -0.047 0.000 0.779 106 G HN 0.805 nan 8.290 nan 0.000 0.539 107 A N 0.256 123.053 122.820 -0.037 0.000 2.507 107 A HA 0.613 4.935 4.320 0.003 0.000 0.235 107 A C 0.818 178.362 177.584 -0.068 0.000 1.070 107 A CA 0.425 52.440 52.037 -0.038 0.000 0.768 107 A CB 0.219 19.207 19.000 -0.019 0.000 1.011 107 A HN 0.939 nan 8.150 nan 0.000 0.502 108 A N 0.817 123.596 122.820 -0.069 0.000 2.316 108 A HA 0.619 4.941 4.320 0.003 0.000 0.284 108 A C 0.746 178.251 177.584 -0.132 0.000 1.115 108 A CA 0.101 52.087 52.037 -0.084 0.000 0.812 108 A CB 0.006 18.970 19.000 -0.061 0.000 1.064 108 A HN 2.190 nan 8.150 nan 0.000 0.489 109 A N 1.062 123.794 122.820 -0.147 0.000 2.462 109 A HA 0.632 4.954 4.320 0.003 0.000 0.243 109 A C 0.907 178.370 177.584 -0.202 0.000 1.076 109 A CA 0.776 52.671 52.037 -0.238 0.000 0.773 109 A CB -0.214 18.701 19.000 -0.142 0.000 1.010 109 A HN 2.650 nan 8.150 nan 0.000 0.493 110 G N -0.296 108.278 108.800 -0.376 0.000 2.350 110 G HA2 0.400 4.362 3.960 0.003 0.000 0.276 110 G HA3 0.400 4.362 3.960 0.003 0.000 0.276 110 G C -0.025 174.771 174.900 -0.172 0.000 1.313 110 G CA 0.341 45.349 45.100 -0.153 0.000 0.903 110 G HN 1.540 nan 8.290 nan 0.000 0.490 111 T N -1.914 112.628 114.554 -0.020 0.000 3.248 111 T HA 0.490 4.841 4.350 0.003 0.000 0.271 111 T C 1.139 175.827 174.700 -0.021 0.000 1.005 111 T CA 0.958 63.057 62.100 -0.001 0.000 0.902 111 T CB 0.692 69.597 68.868 0.062 0.000 1.102 111 T HN 1.579 nan 8.240 nan 0.000 0.548 112 G N 2.568 111.342 108.800 -0.044 0.000 3.213 112 G HA2 0.441 4.403 3.960 0.003 0.000 0.263 112 G HA3 0.441 4.403 3.960 0.003 0.000 0.263 112 G C 0.180 175.058 174.900 -0.037 0.000 0.829 112 G CA -0.285 44.793 45.100 -0.037 0.000 1.983 112 G HN 0.648 nan 8.290 nan 0.000 0.616 113 T N -2.978 111.560 114.554 -0.027 0.000 2.901 113 T HA 0.468 4.820 4.350 0.003 0.000 0.293 113 T C 1.442 176.133 174.700 -0.016 0.000 1.084 113 T CA 0.143 62.230 62.100 -0.021 0.000 1.008 113 T CB 1.583 70.440 68.868 -0.020 0.000 1.170 113 T HN 0.172 nan 8.240 nan 0.000 0.509 114 T N -2.274 112.271 114.554 -0.015 0.000 2.977 114 T HA -0.075 4.277 4.350 0.003 0.000 0.271 114 T C 1.513 176.211 174.700 -0.003 0.000 1.105 114 T CA 0.958 63.050 62.100 -0.013 0.000 1.116 114 T CB -0.635 68.224 68.868 -0.015 0.000 0.878 114 T HN 0.679 nan 8.240 nan 0.000 0.509 115 c N 0.323 118.924 118.600 0.002 0.000 3.491 115 c HA 0.677 5.249 4.570 0.003 0.000 0.298 115 c C 2.085 176.184 174.090 0.014 0.000 1.424 115 c CA -0.003 56.333 56.329 0.011 0.000 1.772 115 c CB -0.801 41.718 42.510 0.015 0.000 2.447 115 c HN 0.904 nan 8.230 nan 0.000 0.670 116 G N 1.139 109.946 108.800 0.011 0.000 2.176 116 G HA2 -0.214 3.747 3.960 0.003 0.000 0.253 116 G HA3 -0.214 3.747 3.960 0.003 0.000 0.253 116 G C 0.242 175.164 174.900 0.036 0.000 0.979 116 G CA 0.490 45.602 45.100 0.021 0.000 0.641 116 G HN 0.548 nan 8.290 nan 0.000 0.530 117 S N -0.038 115.680 115.700 0.030 0.000 2.560 117 S HA 0.413 4.884 4.470 0.003 0.000 0.284 117 S C 0.044 174.679 174.600 0.058 0.000 1.327 117 S CA -0.225 58.004 58.200 0.048 0.000 1.055 117 S CB 0.715 63.931 63.200 0.027 0.000 0.868 117 S HN 0.567 nan 8.310 nan 0.000 0.506 118 Y N 2.711 122.997 120.300 -0.024 0.000 2.301 118 Y HA 0.479 5.030 4.550 0.003 0.000 0.328 118 Y C 0.214 176.070 175.900 -0.073 0.000 1.242 118 Y CA -0.742 57.330 58.100 -0.046 0.000 1.323 118 Y CB 0.489 38.920 38.460 -0.049 0.000 1.266 118 Y HN 0.870 nan 8.280 nan 0.000 0.527 119 C N 4.147 122.838 119.300 -1.016 0.000 3.284 119 C HA 0.535 4.997 4.460 0.003 0.000 0.338 119 C C -1.531 172.818 174.990 -1.069 0.000 1.237 119 C CA -1.113 57.406 59.018 -0.831 0.000 1.276 119 C CB 1.338 28.792 27.740 -0.477 0.000 1.601 119 C HN 0.913 nan 8.230 nan 0.000 0.494 120 N N 1.878 120.081 118.700 -0.828 0.000 2.690 120 N HA 0.449 5.191 4.740 0.003 0.000 0.255 120 N C -2.080 173.109 175.510 -0.535 0.000 1.195 120 N CA -1.882 50.847 53.050 -0.535 0.000 0.790 120 N CB 1.575 39.920 38.487 -0.237 0.000 1.216 120 N HN 0.461 nan 8.380 nan 0.000 0.528 121 P HA -0.055 nan 4.420 nan 0.000 0.216 121 P C 1.299 178.467 177.300 -0.219 0.000 1.150 121 P CA 1.256 64.181 63.100 -0.291 0.000 0.843 121 P CB 0.197 31.821 31.700 -0.126 0.000 0.787 122 G N -0.947 107.745 108.800 -0.180 0.000 2.440 122 G HA2 -0.221 3.741 3.960 0.003 0.000 0.218 122 G HA3 -0.221 3.741 3.960 0.003 0.000 0.218 122 G C 1.401 176.226 174.900 -0.124 0.000 1.154 122 G CA 0.923 45.947 45.100 -0.127 0.000 0.767 122 G HN 0.252 nan 8.290 nan 0.000 0.552 123 S N -0.420 115.194 115.700 -0.143 0.000 2.557 123 S HA 0.274 4.746 4.470 0.003 0.000 0.223 123 S C 0.760 175.274 174.600 -0.143 0.000 0.969 123 S CA -0.363 57.773 58.200 -0.107 0.000 0.927 123 S CB 0.354 63.515 63.200 -0.065 0.000 0.806 123 S HN 0.352 nan 8.310 nan 0.000 0.489 124 R N 1.766 122.123 120.500 -0.238 0.000 3.525 124 R HA -0.139 4.202 4.340 0.003 0.000 0.276 124 R C -0.936 175.300 176.300 -0.108 0.000 1.116 124 R CA 0.520 56.467 56.100 -0.255 0.000 0.745 124 R CB -2.314 27.803 30.300 -0.305 0.000 1.185 124 R HN 0.493 nan 8.270 nan 0.000 0.454 125 E N 0.138 120.126 120.200 -0.354 0.000 2.115 125 E HA 0.284 4.635 4.350 0.003 0.000 0.282 125 E C -0.600 175.680 176.600 -0.534 0.000 0.987 125 E CA -0.319 55.936 56.400 -0.242 0.000 0.797 125 E CB 0.525 30.148 29.700 -0.127 0.000 1.086 125 E HN 0.087 nan 8.360 nan 0.000 0.397 126 F N 4.155 124.164 119.950 0.098 0.000 2.622 126 F HA 0.271 4.800 4.527 0.003 0.000 0.338 126 F C -1.908 173.925 175.800 0.055 0.000 1.334 126 F CA -1.893 56.156 58.000 0.083 0.000 1.179 126 F CB 1.300 40.406 39.000 0.176 0.000 1.471 126 F HN 0.369 nan 8.300 nan 0.000 0.576 127 P HA -0.265 nan 4.420 nan 0.000 0.216 127 P C 1.602 178.949 177.300 0.077 0.000 1.154 127 P CA 1.815 64.982 63.100 0.112 0.000 0.865 127 P CB 0.312 32.095 31.700 0.137 0.000 0.789 128 A N -1.377 121.485 122.820 0.071 0.000 2.172 128 A HA -0.062 4.260 4.320 0.003 0.000 0.216 128 A C 2.081 179.643 177.584 -0.036 0.000 1.154 128 A CA 1.145 53.195 52.037 0.021 0.000 0.701 128 A CB -1.243 17.765 19.000 0.013 0.000 0.789 128 A HN 0.052 nan 8.150 nan 0.000 0.465 129 V N 0.481 120.348 119.914 -0.079 0.000 2.326 129 V HA 0.037 4.158 4.120 0.003 0.000 0.238 129 V C -1.224 174.779 176.094 -0.152 0.000 1.038 129 V CA 1.184 63.349 62.300 -0.225 0.000 1.032 129 V CB -1.074 30.379 31.823 -0.616 0.000 0.675 129 V HN 0.521 nan 8.190 nan 0.000 0.467 130 P HA 0.428 nan 4.420 nan 0.000 0.292 130 P C -2.010 175.294 177.300 0.006 0.000 1.300 130 P CA -0.245 62.848 63.100 -0.011 0.000 0.900 130 P CB 1.811 33.561 31.700 0.083 0.000 1.139 131 Y N -0.690 119.730 120.300 0.200 0.000 2.499 131 Y HA 0.526 5.078 4.550 0.003 0.000 0.347 131 Y C 0.517 176.476 175.900 0.099 0.000 0.987 131 Y CA -0.494 57.708 58.100 0.170 0.000 1.044 131 Y CB 2.543 41.125 38.460 0.202 0.000 1.245 131 Y HN 0.337 nan 8.280 nan 0.000 0.461 132 S N -0.224 115.482 115.700 0.010 0.000 2.697 132 S HA 0.619 5.090 4.470 0.003 0.000 0.289 132 S C 0.752 175.195 174.600 -0.262 0.000 1.149 132 S CA -0.251 57.727 58.200 -0.371 0.000 0.850 132 S CB 1.604 64.059 63.200 -1.242 0.000 1.151 132 S HN 0.792 nan 8.310 nan 0.000 0.491 133 A N 0.463 123.141 122.820 -0.237 0.000 1.958 133 A HA -0.169 4.153 4.320 0.003 0.000 0.221 133 A C 1.553 179.261 177.584 0.207 0.000 1.178 133 A CA 2.285 54.363 52.037 0.069 0.000 0.642 133 A CB -1.006 18.059 19.000 0.108 0.000 0.816 133 A HN 0.959 nan 8.150 nan 0.000 0.453 134 W N -0.863 120.561 121.300 0.205 0.000 3.180 134 W HA 0.298 4.959 4.660 0.003 0.000 0.254 134 W C -0.012 176.566 176.519 0.099 0.000 1.318 134 W CA 0.326 57.750 57.345 0.132 0.000 1.608 134 W CB -0.133 29.369 29.460 0.070 0.000 1.124 134 W HN 0.159 nan 8.180 nan 0.000 0.694 135 D N 0.121 120.489 120.400 -0.053 0.000 2.369 135 D HA 0.096 4.738 4.640 0.003 0.000 0.211 135 D C -0.460 175.503 176.300 -0.562 0.000 1.077 135 D CA 0.205 54.056 54.000 -0.248 0.000 0.842 135 D CB -0.088 40.491 40.800 -0.369 0.000 0.947 135 D HN 0.095 nan 8.370 nan 0.000 0.509 136 F N 0.320 120.253 119.950 -0.029 0.000 2.523 136 F HA 0.319 4.847 4.527 0.003 0.000 0.329 136 F C 1.433 177.253 175.800 0.034 0.000 1.061 136 F CA -1.030 56.954 58.000 -0.026 0.000 0.967 136 F CB 0.848 39.833 39.000 -0.025 0.000 1.218 136 F HN -0.374 nan 8.300 nan 0.000 0.480 137 N N 0.914 119.745 118.700 0.218 0.000 2.370 137 N HA -0.050 4.691 4.740 0.003 0.000 0.198 137 N C 0.888 176.488 175.510 0.150 0.000 1.156 137 N CA 0.332 53.479 53.050 0.163 0.000 0.839 137 N CB -0.316 38.259 38.487 0.148 0.000 0.989 137 N HN 0.572 nan 8.380 nan 0.000 0.468 138 D N 0.401 120.897 120.400 0.160 0.000 2.133 138 D HA -0.165 4.476 4.640 0.003 0.000 0.192 138 D C 1.778 178.134 176.300 0.094 0.000 1.001 138 D CA 1.389 55.454 54.000 0.108 0.000 0.844 138 D CB -0.169 40.687 40.800 0.092 0.000 0.944 138 D HN 0.353 nan 8.370 nan 0.000 0.447 139 G N 0.528 109.392 108.800 0.106 0.000 2.484 139 G HA2 -0.228 3.733 3.960 0.003 0.000 0.218 139 G HA3 -0.228 3.733 3.960 0.003 0.000 0.218 139 G C 1.589 176.538 174.900 0.082 0.000 1.130 139 G CA 0.361 45.514 45.100 0.088 0.000 0.784 139 G HN 0.228 nan 8.290 nan 0.000 0.543 140 K N -0.506 119.955 120.400 0.101 0.000 2.186 140 K HA 0.036 4.358 4.320 0.003 0.000 0.202 140 K C 0.837 177.505 176.600 0.113 0.000 1.052 140 K CA -0.122 56.230 56.287 0.109 0.000 0.965 140 K CB -0.157 32.425 32.500 0.137 0.000 0.746 140 K HN 0.253 nan 8.250 nan 0.000 0.457 141 c N 2.817 121.480 118.600 0.105 0.000 2.648 141 c HA 0.139 4.711 4.570 0.003 0.000 0.419 141 c C 1.123 175.251 174.090 0.064 0.000 1.352 141 c CA -0.370 56.014 56.329 0.091 0.000 1.816 141 c CB 0.029 42.582 42.510 0.072 0.000 2.598 141 c HN 0.337 nan 8.230 nan 0.000 0.598 142 K N 3.295 123.730 120.400 0.058 0.000 2.367 142 K HA 0.089 4.411 4.320 0.003 0.000 0.194 142 K C 1.139 177.752 176.600 0.023 0.000 1.027 142 K CA 0.269 56.575 56.287 0.033 0.000 1.075 142 K CB -0.420 32.092 32.500 0.019 0.000 0.845 142 K HN 0.915 nan 8.250 nan 0.000 0.529 143 T N -1.950 112.618 114.554 0.024 0.000 2.860 143 T HA 0.370 4.722 4.350 0.003 0.000 0.299 143 T C 1.495 176.201 174.700 0.010 0.000 1.045 143 T CA 0.037 62.144 62.100 0.013 0.000 1.071 143 T CB 1.604 70.476 68.868 0.007 0.000 0.985 143 T HN 0.038 nan 8.240 nan 0.000 0.537 144 A N 1.733 124.556 122.820 0.006 0.000 1.902 144 A HA -0.024 4.298 4.320 0.003 0.000 0.217 144 A C 2.587 180.171 177.584 0.001 0.000 1.181 144 A CA 1.786 53.825 52.037 0.004 0.000 0.623 144 A CB -1.268 17.733 19.000 0.002 0.000 0.818 144 A HN 1.151 nan 8.150 nan 0.000 0.443 145 S N -2.143 113.556 115.700 -0.002 0.000 2.496 145 S HA 0.349 4.820 4.470 0.003 0.000 0.224 145 S C 1.525 176.121 174.600 -0.007 0.000 0.996 145 S CA 1.157 59.353 58.200 -0.007 0.000 0.927 145 S CB -0.244 62.949 63.200 -0.011 0.000 0.774 145 S HN 1.950 nan 8.310 nan 0.000 0.524 146 G N 0.262 109.062 108.800 -0.001 0.000 2.159 146 G HA2 -0.073 3.889 3.960 0.003 0.000 0.256 146 G HA3 -0.073 3.889 3.960 0.003 0.000 0.256 146 G C 0.326 175.222 174.900 -0.006 0.000 0.977 146 G CA -0.016 45.086 45.100 0.004 0.000 0.652 146 G HN 1.130 nan 8.290 nan 0.000 0.531 147 G N -0.963 107.828 108.800 -0.016 0.000 2.597 147 G HA2 0.663 4.624 3.960 0.003 0.000 0.317 147 G HA3 0.663 4.624 3.960 0.003 0.000 0.317 147 G C 0.030 174.905 174.900 -0.041 0.000 1.230 147 G CA -1.114 43.967 45.100 -0.032 0.000 0.996 147 G HN 0.621 nan 8.290 nan 0.000 0.490 148 I N 0.966 121.494 120.570 -0.070 0.000 2.406 148 I HA 0.079 4.251 4.170 0.003 0.000 0.293 148 I C 0.838 176.909 176.117 -0.077 0.000 1.101 148 I CA 0.274 61.498 61.300 -0.127 0.000 1.334 148 I CB 0.823 38.662 38.000 -0.269 0.000 1.421 148 I HN 0.666 nan 8.210 nan 0.000 0.513 149 E N 2.984 123.154 120.200 -0.050 0.000 2.400 149 E HA 0.037 4.389 4.350 0.003 0.000 0.195 149 E C 0.428 177.035 176.600 0.012 0.000 1.012 149 E CA 0.173 56.569 56.400 -0.008 0.000 0.875 149 E CB 0.556 30.255 29.700 -0.001 0.000 0.859 149 E HN 0.539 nan 8.360 nan 0.000 0.498 150 S N -0.863 114.825 115.700 -0.021 0.000 2.572 150 S HA 0.224 4.696 4.470 0.003 0.000 0.274 150 S C -0.846 173.736 174.600 -0.029 0.000 1.150 150 S CA -0.656 57.559 58.200 0.025 0.000 0.944 150 S CB 0.531 63.748 63.200 0.029 0.000 1.071 150 S HN 0.117 nan 8.310 nan 0.000 0.479 151 Y N 3.461 123.764 120.300 0.005 0.000 2.471 151 Y HA 0.296 4.848 4.550 0.003 0.000 0.286 151 Y C 2.170 178.062 175.900 -0.013 0.000 1.188 151 Y CA 0.301 58.395 58.100 -0.010 0.000 1.286 151 Y CB 0.201 38.650 38.460 -0.019 0.000 1.072 151 Y HN 0.736 nan 8.280 nan 0.000 0.517 152 N N 0.010 118.772 118.700 0.103 0.000 2.353 152 N HA -0.090 4.652 4.740 0.003 0.000 0.185 152 N C -0.586 174.958 175.510 0.056 0.000 1.098 152 N CA 0.298 53.391 53.050 0.073 0.000 0.872 152 N CB 0.295 38.820 38.487 0.063 0.000 0.970 152 N HN 0.141 nan 8.380 nan 0.000 0.467 153 D N 0.435 120.859 120.400 0.040 0.000 2.441 153 D HA 0.282 4.924 4.640 0.003 0.000 0.231 153 D C -1.892 174.426 176.300 0.029 0.000 1.073 153 D CA -2.313 51.730 54.000 0.072 0.000 0.850 153 D CB 1.878 42.726 40.800 0.080 0.000 1.062 153 D HN -0.027 nan 8.370 nan 0.000 0.524 154 P HA -0.164 nan 4.420 nan 0.000 0.216 154 P C 0.783 177.914 177.300 -0.282 0.000 1.150 154 P CA 1.183 64.171 63.100 -0.187 0.000 0.843 154 P CB 0.085 31.672 31.700 -0.188 0.000 0.787 155 Y N -0.343 119.983 120.300 0.045 0.000 2.200 155 Y HA -0.169 4.382 4.550 0.003 0.000 0.290 155 Y C 2.636 178.562 175.900 0.043 0.000 1.137 155 Y CA 1.369 59.569 58.100 0.167 0.000 1.163 155 Y CB -1.005 37.585 38.460 0.216 0.000 0.988 155 Y HN 0.029 nan 8.280 nan 0.000 0.518 156 Q N -0.602 119.271 119.800 0.122 0.000 2.046 156 Q HA -0.167 4.174 4.340 0.003 0.000 0.200 156 Q C 2.531 178.482 176.000 -0.080 0.000 0.975 156 Q CA 1.818 57.632 55.803 0.018 0.000 0.836 156 Q CB -0.538 28.181 28.738 -0.032 0.000 0.896 156 Q HN 0.474 nan 8.270 nan 0.000 0.428 157 V N 0.623 120.423 119.914 -0.190 0.000 2.626 157 V HA -0.215 3.907 4.120 0.003 0.000 0.252 157 V C 1.752 177.769 176.094 -0.129 0.000 1.067 157 V CA 1.616 63.771 62.300 -0.242 0.000 1.081 157 V CB -0.232 31.329 31.823 -0.437 0.000 0.686 157 V HN 0.278 nan 8.190 nan 0.000 0.468 158 R N -0.551 119.796 120.500 -0.256 0.000 2.175 158 R HA 0.127 4.468 4.340 0.003 0.000 0.202 158 R C 1.528 177.805 176.300 -0.039 0.000 1.018 158 R CA 1.030 56.940 56.100 -0.315 0.000 1.029 158 R CB -0.152 29.525 30.300 -1.038 0.000 0.959 158 R HN 0.481 nan 8.270 nan 0.000 0.480 159 D N -0.236 120.213 120.400 0.083 0.000 2.367 159 D HA 0.081 4.723 4.640 0.003 0.000 0.207 159 D C 0.527 176.898 176.300 0.119 0.000 1.034 159 D CA 0.268 54.377 54.000 0.182 0.000 0.861 159 D CB 0.301 41.274 40.800 0.289 0.000 0.943 159 D HN 0.063 nan 8.370 nan 0.000 0.515 160 c N 0.734 119.375 118.600 0.068 0.000 2.354 160 c HA 0.394 4.965 4.570 0.003 0.000 0.381 160 c C 0.460 174.558 174.090 0.012 0.000 1.240 160 c CA -0.912 55.440 56.329 0.038 0.000 2.089 160 c CB 1.205 43.722 42.510 0.011 0.000 2.234 160 c HN 0.130 nan 8.230 nan 0.000 0.544 161 Q N 1.122 120.916 119.800 -0.009 0.000 2.293 161 Q HA 0.267 4.609 4.340 0.003 0.000 0.263 161 Q C -0.578 175.361 176.000 -0.101 0.000 1.002 161 Q CA 0.159 55.935 55.803 -0.045 0.000 0.910 161 Q CB 0.542 29.254 28.738 -0.043 0.000 1.185 161 Q HN 0.535 nan 8.270 nan 0.000 0.401 162 L N 4.892 126.011 121.223 -0.174 0.000 2.315 162 L HA 0.048 4.390 4.340 0.003 0.000 0.283 162 L C 0.418 177.150 176.870 -0.231 0.000 1.089 162 L CA -0.234 54.445 54.840 -0.268 0.000 0.833 162 L CB 0.498 42.263 42.059 -0.490 0.000 1.170 162 L HN 0.789 nan 8.230 nan 0.000 0.442 163 V N 2.639 122.454 119.914 -0.165 0.000 5.359 163 V HA -0.280 3.842 4.120 0.003 0.000 0.278 163 V C 1.014 177.009 176.094 -0.165 0.000 0.622 163 V CA 0.963 63.166 62.300 -0.162 0.000 0.649 163 V CB -2.636 29.068 31.823 -0.198 0.000 0.408 163 V HN 1.415 nan 8.190 nan 0.000 0.918 164 G N -1.326 107.397 108.800 -0.128 0.000 2.189 164 G HA2 -0.207 3.755 3.960 0.003 0.000 0.267 164 G HA3 -0.207 3.755 3.960 0.003 0.000 0.267 164 G C -0.106 174.729 174.900 -0.108 0.000 0.975 164 G CA 0.154 45.190 45.100 -0.105 0.000 0.644 164 G HN 1.332 nan 8.290 nan 0.000 0.537 165 L N 0.857 121.987 121.223 -0.155 0.000 2.367 165 L HA 0.430 4.771 4.340 0.003 0.000 0.275 165 L C 1.295 178.135 176.870 -0.049 0.000 1.129 165 L CA -0.545 54.204 54.840 -0.151 0.000 0.839 165 L CB 0.903 42.723 42.059 -0.399 0.000 1.133 165 L HN 0.176 nan 8.230 nan 0.000 0.453 166 L N 3.493 124.721 121.223 0.008 0.000 2.562 166 L HA -0.033 4.308 4.340 0.003 0.000 0.271 166 L C 0.233 177.249 176.870 0.243 0.000 1.167 166 L CA 0.070 54.941 54.840 0.053 0.000 0.917 166 L CB -0.111 41.876 42.059 -0.120 0.000 1.187 166 L HN 0.551 nan 8.230 nan 0.000 0.482 167 D N 3.372 123.917 120.400 0.243 0.000 2.325 167 D HA 0.244 4.885 4.640 0.003 0.000 0.251 167 D C -0.327 176.085 176.300 0.187 0.000 1.196 167 D CA -0.473 53.652 54.000 0.209 0.000 0.866 167 D CB 0.793 41.675 40.800 0.136 0.000 1.101 167 D HN 0.104 nan 8.370 nan 0.000 0.476 168 L N 2.896 124.111 121.223 -0.014 0.000 2.453 168 L HA 0.269 4.611 4.340 0.003 0.000 0.272 168 L C 0.447 177.220 176.870 -0.162 0.000 1.182 168 L CA -0.259 54.388 54.840 -0.323 0.000 0.858 168 L CB 0.400 42.243 42.059 -0.359 0.000 1.120 168 L HN 0.519 nan 8.230 nan 0.000 0.474 169 A N 5.527 128.222 122.820 -0.209 0.000 2.990 169 A HA 0.247 4.569 4.320 0.003 0.000 0.282 169 A C 1.152 178.721 177.584 -0.025 0.000 1.688 169 A CA -0.273 51.738 52.037 -0.044 0.000 1.391 169 A CB -0.789 18.205 19.000 -0.010 0.000 1.112 169 A HN 0.797 nan 8.150 nan 0.000 0.588 170 L N 0.811 122.040 121.223 0.010 0.000 2.633 170 L HA -0.114 4.228 4.340 0.003 0.000 0.235 170 L C 2.562 179.459 176.870 0.046 0.000 1.163 170 L CA 1.191 56.045 54.840 0.024 0.000 0.859 170 L CB 0.012 42.100 42.059 0.049 0.000 0.973 170 L HN 0.828 nan 8.230 nan 0.000 0.451 171 E N 0.230 120.462 120.200 0.053 0.000 2.385 171 E HA -0.081 4.271 4.350 0.003 0.000 0.194 171 E C 0.289 176.911 176.600 0.037 0.000 1.013 171 E CA 0.199 56.618 56.400 0.032 0.000 0.866 171 E CB 0.038 29.740 29.700 0.004 0.000 0.832 171 E HN 0.338 nan 8.360 nan 0.000 0.500 172 K N 1.483 121.917 120.400 0.057 0.000 2.298 172 K HA 0.022 4.344 4.320 0.003 0.000 0.280 172 K C 0.240 176.896 176.600 0.092 0.000 1.032 172 K CA 0.143 56.484 56.287 0.091 0.000 0.958 172 K CB 0.976 33.560 32.500 0.140 0.000 0.978 172 K HN -0.107 nan 8.250 nan 0.000 0.472 173 D N 1.623 122.082 120.400 0.099 0.000 2.219 173 D HA -0.191 4.451 4.640 0.003 0.000 0.205 173 D C 1.436 177.801 176.300 0.108 0.000 0.970 173 D CA 1.136 55.184 54.000 0.081 0.000 0.851 173 D CB 0.074 40.916 40.800 0.071 0.000 0.943 173 D HN 0.601 nan 8.370 nan 0.000 0.488 174 Y N 0.475 120.814 120.300 0.066 0.000 2.097 174 Y HA -0.220 4.332 4.550 0.003 0.000 0.282 174 Y C 2.120 178.081 175.900 0.102 0.000 1.152 174 Y CA 1.575 59.729 58.100 0.090 0.000 1.136 174 Y CB -0.589 37.954 38.460 0.138 0.000 0.975 174 Y HN -0.103 nan 8.280 nan 0.000 0.498 175 V N 0.461 120.434 119.914 0.097 0.000 2.295 175 V HA -0.315 3.807 4.120 0.003 0.000 0.246 175 V C 2.454 178.522 176.094 -0.044 0.000 1.049 175 V CA 2.283 64.607 62.300 0.041 0.000 1.024 175 V CB -0.731 31.102 31.823 0.015 0.000 0.648 175 V HN 0.258 nan 8.190 nan 0.000 0.447 176 R N 0.309 120.790 120.500 -0.031 0.000 2.103 176 R HA -0.165 4.177 4.340 0.003 0.000 0.242 176 R C 2.562 178.803 176.300 -0.099 0.000 1.142 176 R CA 2.023 58.092 56.100 -0.053 0.000 0.960 176 R CB -0.522 29.764 30.300 -0.023 0.000 0.858 176 R HN 0.530 nan 8.270 nan 0.000 0.439 177 S N -0.356 115.275 115.700 -0.114 0.000 2.387 177 S HA -0.077 4.394 4.470 0.003 0.000 0.226 177 S C 1.782 176.258 174.600 -0.207 0.000 1.026 177 S CA 0.961 59.076 58.200 -0.142 0.000 0.972 177 S CB -0.058 63.076 63.200 -0.111 0.000 0.814 177 S HN 0.194 nan 8.310 nan 0.000 0.477 178 M N 1.075 120.504 119.600 -0.286 0.000 2.086 178 M HA 0.004 4.485 4.480 0.003 0.000 0.261 178 M C 2.092 178.210 176.300 -0.302 0.000 1.067 178 M CA 1.395 56.515 55.300 -0.300 0.000 1.116 178 M CB -1.209 31.192 32.600 -0.332 0.000 1.348 178 M HN 0.299 nan 8.290 nan 0.000 0.407 179 I N -0.015 120.396 120.570 -0.265 0.000 2.226 179 I HA -0.246 3.926 4.170 0.003 0.000 0.245 179 I C 2.580 178.519 176.117 -0.297 0.000 1.100 179 I CA 1.158 62.258 61.300 -0.333 0.000 1.374 179 I CB -0.559 37.317 38.000 -0.207 0.000 1.057 179 I HN 0.209 nan 8.210 nan 0.000 0.413 180 A N 0.523 123.198 122.820 -0.242 0.000 1.902 180 A HA -0.242 4.079 4.320 0.003 0.000 0.217 180 A C 1.912 179.338 177.584 -0.262 0.000 1.181 180 A CA 2.098 53.988 52.037 -0.245 0.000 0.623 180 A CB -0.591 18.301 19.000 -0.180 0.000 0.818 180 A HN 0.347 nan 8.150 nan 0.000 0.443 181 D N -1.692 118.577 120.400 -0.218 0.000 2.144 181 D HA -0.148 4.494 4.640 0.003 0.000 0.199 181 D C 1.640 177.840 176.300 -0.166 0.000 0.984 181 D CA 1.527 55.419 54.000 -0.181 0.000 0.834 181 D CB -0.436 40.287 40.800 -0.129 0.000 0.955 181 D HN 0.626 nan 8.370 nan 0.000 0.465 182 Y N 1.527 121.615 120.300 -0.354 0.000 2.163 182 Y HA -0.097 4.455 4.550 0.003 0.000 0.288 182 Y C 2.038 177.765 175.900 -0.288 0.000 1.136 182 Y CA 1.217 59.101 58.100 -0.360 0.000 1.147 182 Y CB -0.602 37.453 38.460 -0.674 0.000 0.987 182 Y HN -0.096 nan 8.280 nan 0.000 0.509 183 L N 0.234 121.071 121.223 -0.642 0.000 2.093 183 L HA -0.225 4.117 4.340 0.003 0.000 0.208 183 L C 2.197 178.876 176.870 -0.319 0.000 1.085 183 L CA 1.363 55.784 54.840 -0.697 0.000 0.755 183 L CB -0.739 40.817 42.059 -0.840 0.000 0.904 183 L HN 0.240 nan 8.230 nan 0.000 0.435 184 N N 0.447 118.946 118.700 -0.335 0.000 2.223 184 N HA -0.194 4.547 4.740 0.003 0.000 0.185 184 N C 1.784 177.177 175.510 -0.195 0.000 1.016 184 N CA 1.111 53.933 53.050 -0.381 0.000 0.863 184 N CB -0.103 37.962 38.487 -0.704 0.000 0.983 184 N HN 0.334 nan 8.380 nan 0.000 0.429 185 K N 0.367 120.677 120.400 -0.150 0.000 2.057 185 K HA -0.086 4.236 4.320 0.003 0.000 0.207 185 K C 1.623 178.216 176.600 -0.012 0.000 1.049 185 K CA 0.776 57.035 56.287 -0.047 0.000 0.931 185 K CB 0.029 32.511 32.500 -0.031 0.000 0.714 185 K HN -0.059 nan 8.250 nan 0.000 0.440 186 L N 1.525 122.707 121.223 -0.068 0.000 2.027 186 L HA -0.124 4.217 4.340 0.003 0.000 0.206 186 L C 2.202 179.107 176.870 0.059 0.000 1.074 186 L CA 1.469 56.314 54.840 0.009 0.000 0.745 186 L CB -0.613 41.435 42.059 -0.017 0.000 0.898 186 L HN 0.235 nan 8.230 nan 0.000 0.433 187 I N -0.410 120.199 120.570 0.066 0.000 2.163 187 I HA -0.325 3.846 4.170 0.003 0.000 0.243 187 I C 2.011 178.190 176.117 0.104 0.000 1.085 187 I CA 1.352 62.682 61.300 0.050 0.000 1.347 187 I CB -0.446 37.598 38.000 0.074 0.000 1.044 187 I HN 0.263 nan 8.210 nan 0.000 0.408 188 D N 0.914 121.395 120.400 0.136 0.000 2.144 188 D HA -0.117 4.525 4.640 0.003 0.000 0.199 188 D C 2.203 178.611 176.300 0.180 0.000 0.984 188 D CA 1.168 55.270 54.000 0.170 0.000 0.834 188 D CB -0.182 40.721 40.800 0.171 0.000 0.955 188 D HN 0.346 nan 8.370 nan 0.000 0.465 189 I N -0.502 120.162 120.570 0.157 0.000 2.361 189 I HA -0.118 4.053 4.170 0.003 0.000 0.251 189 I C 1.718 177.954 176.117 0.199 0.000 1.133 189 I CA 1.403 62.807 61.300 0.175 0.000 1.413 189 I CB 0.055 38.167 38.000 0.188 0.000 1.073 189 I HN 0.198 nan 8.210 nan 0.000 0.424 190 G N -0.313 108.588 108.800 0.168 0.000 2.559 190 G HA2 -0.138 3.824 3.960 0.003 0.000 0.202 190 G HA3 -0.138 3.824 3.960 0.003 0.000 0.202 190 G C 0.165 175.048 174.900 -0.029 0.000 0.992 190 G CA -0.398 44.794 45.100 0.153 0.000 0.764 190 G HN 0.031 nan 8.290 nan 0.000 0.525 191 V N 1.369 121.222 119.914 -0.101 0.000 2.763 191 V HA 0.409 4.531 4.120 0.003 0.000 0.306 191 V C 1.713 177.592 176.094 -0.359 0.000 1.059 191 V CA 1.239 63.380 62.300 -0.264 0.000 1.138 191 V CB 1.486 33.144 31.823 -0.276 0.000 0.940 191 V HN 0.793 nan 8.190 nan 0.000 0.489 192 A N 3.176 125.715 122.820 -0.469 0.000 2.147 192 A HA 0.639 4.961 4.320 0.003 0.000 0.211 192 A C 0.934 178.319 177.584 -0.333 0.000 1.160 192 A CA 0.866 52.614 52.037 -0.482 0.000 0.781 192 A CB 0.017 18.814 19.000 -0.339 0.000 0.842 192 A HN 1.299 nan 8.150 nan 0.000 0.475 193 G N -2.123 106.415 108.800 -0.437 0.000 2.342 193 G HA2 0.489 4.451 3.960 0.003 0.000 0.297 193 G HA3 0.489 4.451 3.960 0.003 0.000 0.297 193 G C -1.512 172.985 174.900 -0.671 0.000 1.313 193 G CA -0.697 44.229 45.100 -0.291 0.000 0.830 193 G HN 0.173 nan 8.290 nan 0.000 0.506 194 F N -0.734 119.190 119.950 -0.043 0.000 2.626 194 F HA 0.748 5.277 4.527 0.003 0.000 0.311 194 F C 0.238 175.624 175.800 -0.690 0.000 1.088 194 F CA -0.899 56.959 58.000 -0.236 0.000 0.949 194 F CB 2.510 41.378 39.000 -0.220 0.000 1.322 194 F HN 0.445 nan 8.300 nan 0.000 0.461 195 R N 2.400 122.596 120.500 -0.507 0.000 2.310 195 R HA 0.505 4.846 4.340 0.003 0.000 0.324 195 R C -1.359 174.748 176.300 -0.322 0.000 0.955 195 R CA -0.573 54.966 56.100 -0.934 0.000 0.830 195 R CB 0.567 30.459 30.300 -0.680 0.000 1.154 195 R HN 0.528 nan 8.270 nan 0.000 0.458 196 I N 4.225 124.637 120.570 -0.263 0.000 2.294 196 I HA 0.043 4.215 4.170 0.003 0.000 0.295 196 I C 0.287 176.391 176.117 -0.021 0.000 1.098 196 I CA -0.396 60.842 61.300 -0.104 0.000 1.277 196 I CB 0.217 38.169 38.000 -0.081 0.000 1.434 196 I HN 0.633 nan 8.210 nan 0.000 0.498 197 D N 5.754 126.184 120.400 0.049 0.000 2.424 197 D HA 0.329 4.971 4.640 0.003 0.000 0.244 197 D C 0.904 177.290 176.300 0.143 0.000 1.134 197 D CA 0.285 54.375 54.000 0.149 0.000 0.881 197 D CB 0.774 41.734 40.800 0.267 0.000 1.191 197 D HN 0.776 nan 8.370 nan 0.000 0.445 198 A N 2.984 125.910 122.820 0.177 0.000 2.687 198 A HA -0.232 4.090 4.320 0.003 0.000 0.299 198 A C 1.785 179.466 177.584 0.161 0.000 1.497 198 A CA 1.101 53.277 52.037 0.230 0.000 0.751 198 A CB -2.092 17.084 19.000 0.293 0.000 1.048 198 A HN 0.473 nan 8.150 nan 0.000 0.464 199 S N -0.489 115.226 115.700 0.025 0.000 2.399 199 S HA -0.165 4.307 4.470 0.003 0.000 0.231 199 S C 1.800 176.313 174.600 -0.144 0.000 1.022 199 S CA 1.529 59.688 58.200 -0.067 0.000 0.983 199 S CB -0.154 62.922 63.200 -0.206 0.000 0.803 199 S HN 0.875 nan 8.310 nan 0.000 0.480 200 K N 0.794 121.043 120.400 -0.253 0.000 2.281 200 K HA -0.142 4.179 4.320 0.003 0.000 0.203 200 K C 0.843 177.217 176.600 -0.377 0.000 1.046 200 K CA 1.152 57.246 56.287 -0.321 0.000 0.938 200 K CB -0.105 32.180 32.500 -0.359 0.000 0.737 200 K HN 0.486 nan 8.250 nan 0.000 0.458 201 H N -0.507 118.530 119.070 -0.055 0.000 2.537 201 H HA 0.218 4.776 4.556 0.003 0.000 0.295 201 H C -0.147 175.112 175.328 -0.116 0.000 1.054 201 H CA 0.209 56.204 56.048 -0.088 0.000 1.156 201 H CB 0.081 29.834 29.762 -0.015 0.000 1.468 201 H HN 0.167 nan 8.280 nan 0.000 0.551 202 M N -0.326 119.242 119.600 -0.053 0.000 2.550 202 M HA 0.194 4.676 4.480 0.003 0.000 0.292 202 M C -1.260 174.980 176.300 -0.099 0.000 1.221 202 M CA -0.843 54.436 55.300 -0.036 0.000 0.873 202 M CB 2.639 35.292 32.600 0.089 0.000 1.727 202 M HN 0.021 nan 8.290 nan 0.000 0.459 203 W N 1.925 123.239 121.300 0.023 0.000 2.238 203 W HA 0.283 4.945 4.660 0.003 0.000 0.321 203 W C -1.832 174.642 176.519 -0.075 0.000 1.293 203 W CA -0.980 56.331 57.345 -0.058 0.000 1.204 203 W CB -0.180 29.233 29.460 -0.079 0.000 1.167 203 W HN 0.468 nan 8.180 nan 0.000 0.553 204 P HA -0.220 nan 4.420 nan 0.000 0.216 204 P C 1.720 179.020 177.300 -0.000 0.000 1.150 204 P CA 2.461 65.460 63.100 -0.169 0.000 0.843 204 P CB 0.131 31.573 31.700 -0.431 0.000 0.787 205 G N -0.445 108.384 108.800 0.048 0.000 2.408 205 G HA2 -0.228 3.734 3.960 0.003 0.000 0.217 205 G HA3 -0.228 3.734 3.960 0.003 0.000 0.217 205 G C 1.208 176.138 174.900 0.050 0.000 1.150 205 G CA 0.806 45.927 45.100 0.035 0.000 0.776 205 G HN 0.180 nan 8.290 nan 0.000 0.542 206 D N 0.682 121.144 120.400 0.102 0.000 2.117 206 D HA -0.062 4.580 4.640 0.003 0.000 0.197 206 D C 2.547 178.880 176.300 0.054 0.000 0.987 206 D CA 0.450 54.501 54.000 0.085 0.000 0.829 206 D CB -0.176 40.711 40.800 0.145 0.000 0.961 206 D HN 0.375 nan 8.370 nan 0.000 0.460 207 I N 0.485 121.097 120.570 0.070 0.000 2.226 207 I HA -0.259 3.913 4.170 0.003 0.000 0.245 207 I C 2.295 178.422 176.117 0.017 0.000 1.100 207 I CA 0.877 62.203 61.300 0.044 0.000 1.374 207 I CB -0.140 37.916 38.000 0.094 0.000 1.057 207 I HN -0.088 nan 8.210 nan 0.000 0.413 208 K N 1.758 122.173 120.400 0.026 0.000 2.032 208 K HA -0.147 4.175 4.320 0.003 0.000 0.209 208 K C 2.086 178.685 176.600 -0.001 0.000 1.048 208 K CA 1.894 58.188 56.287 0.012 0.000 0.927 208 K CB -0.568 31.942 32.500 0.016 0.000 0.712 208 K HN 0.275 nan 8.250 nan 0.000 0.441 209 A N -0.055 122.766 122.820 0.001 0.000 1.940 209 A HA -0.131 4.190 4.320 0.003 0.000 0.219 209 A C 2.325 179.895 177.584 -0.024 0.000 1.176 209 A CA 1.975 54.008 52.037 -0.007 0.000 0.631 209 A CB -0.729 18.270 19.000 -0.002 0.000 0.814 209 A HN 0.140 nan 8.150 nan 0.000 0.446 210 V N -0.363 119.529 119.914 -0.036 0.000 2.323 210 V HA -0.178 3.944 4.120 0.003 0.000 0.244 210 V C 2.440 178.485 176.094 -0.083 0.000 1.041 210 V CA 1.564 63.821 62.300 -0.072 0.000 1.025 210 V CB -0.732 31.035 31.823 -0.094 0.000 0.656 210 V HN 0.456 nan 8.190 nan 0.000 0.451 211 L N 0.256 121.440 121.223 -0.065 0.000 2.079 211 L HA -0.186 4.156 4.340 0.003 0.000 0.210 211 L C 2.125 178.973 176.870 -0.037 0.000 1.081 211 L CA 1.812 56.618 54.840 -0.057 0.000 0.752 211 L CB -1.417 40.618 42.059 -0.038 0.000 0.896 211 L HN 0.361 nan 8.230 nan 0.000 0.433 212 D N -0.447 119.938 120.400 -0.025 0.000 2.309 212 D HA -0.152 4.490 4.640 0.003 0.000 0.212 212 D C 1.946 178.241 176.300 -0.008 0.000 0.968 212 D CA 0.802 54.796 54.000 -0.011 0.000 0.882 212 D CB 0.065 40.862 40.800 -0.005 0.000 0.918 212 D HN 0.364 nan 8.370 nan 0.000 0.503 213 K N -0.226 120.158 120.400 -0.027 0.000 2.393 213 K HA 0.143 4.464 4.320 0.003 0.000 0.193 213 K C 0.667 177.251 176.600 -0.026 0.000 1.026 213 K CA -0.093 56.179 56.287 -0.025 0.000 1.064 213 K CB 0.575 33.042 32.500 -0.055 0.000 0.833 213 K HN 0.098 nan 8.250 nan 0.000 0.521 214 L N 1.518 122.720 121.223 -0.035 0.000 2.439 214 L HA 0.078 4.420 4.340 0.003 0.000 0.269 214 L C 0.662 177.587 176.870 0.092 0.000 1.179 214 L CA -0.118 54.704 54.840 -0.030 0.000 0.828 214 L CB 0.201 42.248 42.059 -0.020 0.000 1.106 214 L HN 0.216 nan 8.230 nan 0.000 0.467 215 H N 1.173 120.236 119.070 -0.012 0.000 2.603 215 H HA 0.127 4.684 4.556 0.003 0.000 0.370 215 H C -0.155 175.163 175.328 -0.016 0.000 1.225 215 H CA -0.998 55.044 56.048 -0.010 0.000 1.410 215 H CB 0.779 30.539 29.762 -0.003 0.000 1.495 215 H HN 0.534 nan 8.280 nan 0.000 0.602 216 N N 0.798 119.554 118.700 0.094 0.000 2.467 216 N HA 0.088 4.830 4.740 0.003 0.000 0.262 216 N C -0.198 175.317 175.510 0.009 0.000 1.234 216 N CA -0.341 52.722 53.050 0.023 0.000 0.952 216 N CB 0.642 39.132 38.487 0.005 0.000 1.158 216 N HN 0.318 nan 8.380 nan 0.000 0.463 217 L N 1.121 122.298 121.223 -0.077 0.000 2.483 217 L HA 0.050 4.392 4.340 0.003 0.000 0.276 217 L C 1.206 178.126 176.870 0.083 0.000 1.213 217 L CA -0.332 54.413 54.840 -0.159 0.000 0.843 217 L CB 0.086 41.743 42.059 -0.670 0.000 1.107 217 L HN 0.464 nan 8.230 nan 0.000 0.487 218 N N 1.519 120.356 118.700 0.229 0.000 2.414 218 N HA -0.083 4.659 4.740 0.003 0.000 0.268 218 N C 1.103 176.812 175.510 0.332 0.000 1.286 218 N CA 0.348 53.580 53.050 0.303 0.000 0.896 218 N CB 0.969 39.717 38.487 0.436 0.000 1.093 218 N HN 0.703 nan 8.380 nan 0.000 0.480 219 T N 0.750 115.380 114.554 0.127 0.000 3.077 219 T HA -0.069 4.282 4.350 0.003 0.000 0.269 219 T C 1.242 175.888 174.700 -0.091 0.000 1.146 219 T CA 0.576 62.710 62.100 0.057 0.000 1.091 219 T CB -0.022 68.850 68.868 0.005 0.000 0.892 219 T HN 0.371 nan 8.240 nan 0.000 0.533 220 N N 0.300 118.833 118.700 -0.278 0.000 2.309 220 N HA -0.018 4.724 4.740 0.003 0.000 0.182 220 N C 0.945 175.989 175.510 -0.776 0.000 1.018 220 N CA 1.040 53.668 53.050 -0.704 0.000 0.876 220 N CB -0.118 37.546 38.487 -1.372 0.000 0.972 220 N HN 0.687 nan 8.380 nan 0.000 0.434 221 W N -1.298 119.918 121.300 -0.140 0.000 2.974 221 W HA 0.286 4.947 4.660 0.003 0.000 0.250 221 W C -0.268 175.931 176.519 -0.533 0.000 1.074 221 W CA -0.284 56.816 57.345 -0.407 0.000 1.410 221 W CB -0.000 29.052 29.460 -0.680 0.000 0.846 221 W HN -0.178 nan 8.180 nan 0.000 0.680 222 F N 1.202 121.255 119.950 0.172 0.000 2.507 222 F HA 0.505 5.034 4.527 0.003 0.000 0.327 222 F C -2.033 173.791 175.800 0.039 0.000 1.068 222 F CA -2.707 55.348 58.000 0.093 0.000 0.965 222 F CB -0.044 39.008 39.000 0.086 0.000 1.192 222 F HN -0.501 nan 8.300 nan 0.000 0.476 223 P HA 0.166 nan 4.420 nan 0.000 0.269 223 P C -0.851 176.510 177.300 0.103 0.000 1.215 223 P CA -0.313 62.853 63.100 0.111 0.000 0.780 223 P CB 0.502 32.256 31.700 0.089 0.000 0.898 224 A N 2.473 125.328 122.820 0.058 0.000 2.531 224 A HA 0.396 4.717 4.320 0.003 0.000 0.236 224 A C 1.477 179.083 177.584 0.035 0.000 1.062 224 A CA 0.741 52.802 52.037 0.040 0.000 0.760 224 A CB -1.389 17.622 19.000 0.018 0.000 0.995 224 A HN 0.902 nan 8.150 nan 0.000 0.501 225 G N 1.515 110.330 108.800 0.025 0.000 2.143 225 G HA2 -0.198 3.764 3.960 0.003 0.000 0.248 225 G HA3 -0.198 3.764 3.960 0.003 0.000 0.248 225 G C 0.372 175.282 174.900 0.017 0.000 0.991 225 G CA 0.391 45.501 45.100 0.017 0.000 0.689 225 G HN 1.203 nan 8.290 nan 0.000 0.522 226 S N -0.070 115.641 115.700 0.019 0.000 2.505 226 S HA 0.554 5.025 4.470 0.003 0.000 0.276 226 S C 0.625 175.198 174.600 -0.046 0.000 1.274 226 S CA -0.306 57.892 58.200 -0.004 0.000 1.053 226 S CB 1.350 64.555 63.200 0.009 0.000 0.919 226 S HN 0.530 nan 8.310 nan 0.000 0.490 227 R N 3.883 124.362 120.500 -0.034 0.000 2.410 227 R HA 0.393 4.735 4.340 0.003 0.000 0.288 227 R C -2.393 173.874 176.300 -0.054 0.000 1.051 227 R CA -1.798 54.282 56.100 -0.034 0.000 1.021 227 R CB 0.409 30.698 30.300 -0.017 0.000 1.032 227 R HN 0.335 nan 8.270 nan 0.000 0.481 228 P HA -0.016 nan 4.420 nan 0.000 0.271 228 P C -0.777 176.567 177.300 0.073 0.000 1.218 228 P CA -0.179 62.897 63.100 -0.041 0.000 0.780 228 P CB 0.449 32.145 31.700 -0.008 0.000 0.901 229 F N 4.244 124.162 119.950 -0.053 0.000 2.495 229 F HA 0.256 4.785 4.527 0.003 0.000 0.365 229 F C -0.210 175.627 175.800 0.060 0.000 1.090 229 F CA -0.597 57.403 58.000 0.000 0.000 1.235 229 F CB -0.034 39.005 39.000 0.064 0.000 1.119 229 F HN 0.107 nan 8.300 nan 0.000 0.562 230 I N 8.552 128.903 120.570 -0.365 0.000 2.466 230 I HA 0.272 4.444 4.170 0.003 0.000 0.289 230 I C -1.074 174.789 176.117 -0.424 0.000 1.026 230 I CA -0.660 60.432 61.300 -0.347 0.000 1.078 230 I CB 1.256 39.165 38.000 -0.152 0.000 1.249 230 I HN 0.495 nan 8.210 nan 0.000 0.429 231 F N 3.589 123.232 119.950 -0.513 0.000 2.536 231 F HA 0.688 5.217 4.527 0.003 0.000 0.322 231 F C -0.501 175.219 175.800 -0.133 0.000 1.144 231 F CA -0.924 56.870 58.000 -0.344 0.000 0.924 231 F CB 1.024 39.778 39.000 -0.410 0.000 1.181 231 F HN 0.366 nan 8.300 nan 0.000 0.438 232 Q N 2.360 122.196 119.800 0.060 0.000 2.257 232 Q HA 0.226 4.567 4.340 0.003 0.000 0.255 232 Q C -0.529 175.510 176.000 0.065 0.000 0.920 232 Q CA -0.739 55.067 55.803 0.005 0.000 0.927 232 Q CB 2.189 30.920 28.738 -0.011 0.000 1.229 232 Q HN 0.716 nan 8.270 nan 0.000 0.433 233 E N 2.989 123.226 120.200 0.063 0.000 2.003 233 E HA 0.165 4.517 4.350 0.003 0.000 0.279 233 E C -1.343 175.300 176.600 0.072 0.000 1.132 233 E CA -0.184 56.322 56.400 0.177 0.000 0.888 233 E CB 0.465 30.286 29.700 0.201 0.000 1.056 233 E HN 0.325 nan 8.360 nan 0.000 0.399 234 V N 7.409 127.386 119.914 0.106 0.000 2.380 234 V HA 0.274 4.396 4.120 0.003 0.000 0.286 234 V C 0.126 176.252 176.094 0.052 0.000 1.015 234 V CA -0.641 61.617 62.300 -0.071 0.000 0.834 234 V CB 1.364 33.028 31.823 -0.264 0.000 1.009 234 V HN 0.628 nan 8.190 nan 0.000 0.428 235 I N 4.386 124.867 120.570 -0.149 0.000 2.347 235 I HA 0.285 4.457 4.170 0.003 0.000 0.294 235 I C -0.305 175.732 176.117 -0.134 0.000 1.090 235 I CA 0.420 61.520 61.300 -0.334 0.000 1.314 235 I CB 0.512 38.159 38.000 -0.588 0.000 1.423 235 I HN 0.597 nan 8.210 nan 0.000 0.503 236 D N 7.145 127.543 120.400 -0.003 0.000 2.358 236 D HA 0.242 4.883 4.640 0.003 0.000 0.253 236 D C -0.223 176.110 176.300 0.054 0.000 1.288 236 D CA -0.447 53.562 54.000 0.015 0.000 0.950 236 D CB 1.250 42.074 40.800 0.040 0.000 1.197 236 D HN 0.175 nan 8.370 nan 0.000 0.550 237 L N 2.913 124.153 121.223 0.027 0.000 2.653 237 L HA 0.526 4.868 4.340 0.003 0.000 0.232 237 L C 1.202 178.106 176.870 0.056 0.000 1.169 237 L CA 0.491 55.364 54.840 0.055 0.000 0.951 237 L CB -0.459 41.622 42.059 0.038 0.000 1.181 237 L HN 0.745 nan 8.230 nan 0.000 0.460 238 G N -1.330 107.499 108.800 0.049 0.000 2.733 238 G HA2 0.250 4.212 3.960 0.003 0.000 0.686 238 G HA3 0.250 4.212 3.960 0.003 0.000 0.686 238 G C 0.578 175.494 174.900 0.026 0.000 1.373 238 G CA -0.325 44.802 45.100 0.045 0.000 0.838 238 G HN 0.845 nan 8.290 nan 0.000 0.588 239 G N -0.362 108.451 108.800 0.022 0.000 2.246 239 G HA2 0.088 4.049 3.960 0.003 0.000 0.273 239 G HA3 0.088 4.049 3.960 0.003 0.000 0.273 239 G C 0.153 175.061 174.900 0.014 0.000 1.055 239 G CA 1.803 46.913 45.100 0.016 0.000 0.851 239 G HN 1.434 nan 8.290 nan 0.000 0.500 240 E N -1.691 118.518 120.200 0.015 0.000 2.408 240 E HA 0.726 5.078 4.350 0.003 0.000 0.275 240 E C 1.334 177.949 176.600 0.024 0.000 0.935 240 E CA -0.264 56.148 56.400 0.020 0.000 0.775 240 E CB 1.142 30.848 29.700 0.009 0.000 1.277 240 E HN 0.520 nan 8.360 nan 0.000 0.455 241 A N 2.920 125.761 122.820 0.034 0.000 1.883 241 A HA -0.066 4.256 4.320 0.003 0.000 0.217 241 A C 0.924 178.513 177.584 0.008 0.000 1.186 241 A CA 1.063 53.115 52.037 0.025 0.000 0.624 241 A CB -0.462 18.557 19.000 0.032 0.000 0.822 241 A HN 0.538 nan 8.150 nan 0.000 0.444 242 I N 0.361 120.933 120.570 0.003 0.000 2.371 242 I HA 0.170 4.342 4.170 0.003 0.000 0.290 242 I C -0.103 176.024 176.117 0.017 0.000 1.028 242 I CA -0.105 61.194 61.300 -0.003 0.000 1.345 242 I CB 1.192 39.178 38.000 -0.023 0.000 1.407 242 I HN 0.383 nan 8.210 nan 0.000 0.501 243 Q N 3.264 123.076 119.800 0.020 0.000 2.274 243 Q HA 0.237 4.578 4.340 0.003 0.000 0.260 243 Q C 1.004 177.023 176.000 0.031 0.000 0.974 243 Q CA -0.535 55.273 55.803 0.007 0.000 0.876 243 Q CB 2.023 30.742 28.738 -0.032 0.000 1.297 243 Q HN 0.801 nan 8.270 nan 0.000 0.446 244 S N -0.090 115.617 115.700 0.011 0.000 2.419 244 S HA -0.195 4.276 4.470 0.003 0.000 0.233 244 S C 1.728 176.175 174.600 -0.254 0.000 1.016 244 S CA 1.404 59.620 58.200 0.027 0.000 0.974 244 S CB -0.304 62.962 63.200 0.110 0.000 0.786 244 S HN 0.686 nan 8.310 nan 0.000 0.492 245 S N 2.014 117.359 115.700 -0.591 0.000 2.469 245 S HA -0.087 4.385 4.470 0.003 0.000 0.238 245 S C 1.478 175.654 174.600 -0.708 0.000 0.998 245 S CA 0.908 58.307 58.200 -1.336 0.000 0.957 245 S CB -0.591 62.189 63.200 -0.700 0.000 0.764 245 S HN 0.684 nan 8.310 nan 0.000 0.514 246 E N 0.002 120.020 120.200 -0.302 0.000 2.409 246 E HA -0.070 4.282 4.350 0.003 0.000 0.198 246 E C 0.461 176.835 176.600 -0.376 0.000 1.024 246 E CA 0.864 57.091 56.400 -0.288 0.000 0.861 246 E CB -0.182 29.328 29.700 -0.318 0.000 0.788 246 E HN 0.779 nan 8.360 nan 0.000 0.521 247 Y N -1.834 118.397 120.300 -0.114 0.000 2.467 247 Y HA 0.111 4.662 4.550 0.003 0.000 0.250 247 Y C 1.086 177.137 175.900 0.252 0.000 1.155 247 Y CA -0.440 57.695 58.100 0.059 0.000 1.249 247 Y CB 0.309 38.814 38.460 0.074 0.000 1.146 247 Y HN 0.009 nan 8.280 nan 0.000 0.524 248 F N -0.084 119.994 119.950 0.214 0.000 2.408 248 F HA -0.061 4.467 4.527 0.003 0.000 0.300 248 F C 2.197 178.154 175.800 0.261 0.000 1.090 248 F CA 0.934 59.065 58.000 0.219 0.000 1.427 248 F CB -1.185 37.898 39.000 0.138 0.000 1.070 248 F HN 0.126 nan 8.300 nan 0.000 0.549 249 G N -0.655 108.358 108.800 0.355 0.000 2.551 249 G HA2 -0.165 3.797 3.960 0.003 0.000 0.216 249 G HA3 -0.165 3.797 3.960 0.003 0.000 0.216 249 G C 1.584 176.602 174.900 0.196 0.000 1.137 249 G CA 0.270 45.529 45.100 0.264 0.000 0.798 249 G HN 0.239 nan 8.290 nan 0.000 0.536 250 N N 0.522 119.329 118.700 0.179 0.000 2.368 250 N HA 0.220 4.962 4.740 0.003 0.000 0.176 250 N C 1.165 176.660 175.510 -0.025 0.000 1.021 250 N CA 1.083 54.181 53.050 0.080 0.000 0.888 250 N CB 0.744 39.301 38.487 0.117 0.000 0.995 250 N HN 0.446 nan 8.380 nan 0.000 0.437 251 G N -0.449 108.385 108.800 0.057 0.000 2.367 251 G HA2 0.172 4.134 3.960 0.003 0.000 0.272 251 G HA3 0.172 4.134 3.960 0.003 0.000 0.272 251 G C -1.359 173.694 174.900 0.254 0.000 1.271 251 G CA -0.924 44.108 45.100 -0.113 0.000 0.893 251 G HN -0.008 nan 8.290 nan 0.000 0.485 252 R N -1.122 119.494 120.500 0.194 0.000 2.637 252 R HA 0.609 4.950 4.340 0.003 0.000 0.269 252 R C -0.522 175.909 176.300 0.219 0.000 1.089 252 R CA -0.337 55.903 56.100 0.234 0.000 1.177 252 R CB 1.172 31.587 30.300 0.192 0.000 1.091 252 R HN 0.322 nan 8.270 nan 0.000 0.540 253 V N 0.336 120.392 119.914 0.237 0.000 2.823 253 V HA 0.205 4.327 4.120 0.003 0.000 0.312 253 V C -0.020 176.203 176.094 0.215 0.000 1.072 253 V CA -1.078 61.373 62.300 0.253 0.000 0.937 253 V CB 2.084 34.125 31.823 0.364 0.000 1.013 253 V HN 0.958 nan 8.190 nan 0.000 0.430 254 T N 0.097 114.793 114.554 0.237 0.000 2.817 254 T HA 0.251 4.603 4.350 0.003 0.000 0.295 254 T C -0.108 174.696 174.700 0.173 0.000 0.958 254 T CA -0.230 62.007 62.100 0.228 0.000 1.157 254 T CB 0.614 69.642 68.868 0.268 0.000 0.898 254 T HN 0.700 nan 8.240 nan 0.000 0.536 255 E N 2.769 122.963 120.200 -0.009 0.000 1.936 255 E HA 0.289 4.641 4.350 0.003 0.000 0.267 255 E C -0.340 176.071 176.600 -0.316 0.000 1.076 255 E CA -0.912 55.427 56.400 -0.100 0.000 0.870 255 E CB -0.542 29.067 29.700 -0.152 0.000 1.093 255 E HN 0.678 nan 8.360 nan 0.000 0.411 256 F N 2.643 122.532 119.950 -0.103 0.000 2.502 256 F HA 0.035 4.564 4.527 0.003 0.000 0.298 256 F C 1.684 177.387 175.800 -0.163 0.000 1.111 256 F CA 0.666 58.601 58.000 -0.108 0.000 1.445 256 F CB 0.181 39.215 39.000 0.056 0.000 1.081 256 F HN 0.395 nan 8.300 nan 0.000 0.558 257 K N -0.985 119.370 120.400 -0.076 0.000 2.211 257 K HA -0.205 4.117 4.320 0.003 0.000 0.203 257 K C 1.776 178.195 176.600 -0.302 0.000 1.050 257 K CA 1.097 57.311 56.287 -0.122 0.000 0.945 257 K CB -0.388 32.045 32.500 -0.112 0.000 0.732 257 K HN 0.240 nan 8.250 nan 0.000 0.451 258 Y N 1.379 121.207 120.300 -0.787 0.000 2.097 258 Y HA -0.226 4.326 4.550 0.003 0.000 0.282 258 Y C 2.351 178.127 175.900 -0.206 0.000 1.152 258 Y CA 1.995 59.679 58.100 -0.694 0.000 1.136 258 Y CB -0.690 37.337 38.460 -0.722 0.000 0.975 258 Y HN 0.041 nan 8.280 nan 0.000 0.498 259 G N -0.833 107.942 108.800 -0.042 0.000 2.403 259 G HA2 -0.161 3.801 3.960 0.003 0.000 0.216 259 G HA3 -0.161 3.801 3.960 0.003 0.000 0.216 259 G C 1.786 176.708 174.900 0.036 0.000 1.154 259 G CA 0.785 45.888 45.100 0.005 0.000 0.784 259 G HN 0.604 nan 8.290 nan 0.000 0.538 260 A N 0.802 123.657 122.820 0.059 0.000 1.877 260 A HA 0.026 4.348 4.320 0.003 0.000 0.216 260 A C 2.324 179.966 177.584 0.097 0.000 1.186 260 A CA 2.187 54.283 52.037 0.098 0.000 0.620 260 A CB -0.300 18.775 19.000 0.125 0.000 0.822 260 A HN 0.268 nan 8.150 nan 0.000 0.443 261 K N -0.734 119.746 120.400 0.133 0.000 2.031 261 K HA 0.018 4.340 4.320 0.003 0.000 0.205 261 K C 1.812 178.412 176.600 -0.001 0.000 1.049 261 K CA 1.004 57.406 56.287 0.191 0.000 0.939 261 K CB -0.594 32.143 32.500 0.395 0.000 0.717 261 K HN 0.356 nan 8.250 nan 0.000 0.438 262 L N 0.363 121.525 121.223 -0.101 0.000 2.042 262 L HA -0.064 4.278 4.340 0.003 0.000 0.210 262 L C 1.974 178.653 176.870 -0.319 0.000 1.076 262 L CA 2.232 56.819 54.840 -0.420 0.000 0.749 262 L CB -1.115 40.677 42.059 -0.445 0.000 0.893 262 L HN 0.289 nan 8.230 nan 0.000 0.432 263 G N -2.143 106.550 108.800 -0.177 0.000 2.440 263 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 263 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 263 G C 1.451 176.181 174.900 -0.284 0.000 1.154 263 G CA 1.234 46.217 45.100 -0.195 0.000 0.767 263 G HN 0.435 nan 8.290 nan 0.000 0.552 264 T N 0.669 115.125 114.554 -0.164 0.000 2.777 264 T HA -0.068 4.283 4.350 0.003 0.000 0.266 264 T C 2.568 177.189 174.700 -0.132 0.000 1.040 264 T CA 1.131 63.170 62.100 -0.101 0.000 1.141 264 T CB -0.178 68.761 68.868 0.119 0.000 0.868 264 T HN 0.073 nan 8.240 nan 0.000 0.444 265 V N 1.258 121.077 119.914 -0.159 0.000 2.270 265 V HA -0.124 3.997 4.120 0.003 0.000 0.245 265 V C 2.670 178.581 176.094 -0.303 0.000 1.043 265 V CA 1.304 63.482 62.300 -0.202 0.000 1.014 265 V CB -0.700 30.923 31.823 -0.332 0.000 0.645 265 V HN 0.294 nan 8.190 nan 0.000 0.447 266 V N -0.066 119.615 119.914 -0.388 0.000 2.490 266 V HA -0.218 3.903 4.120 0.003 0.000 0.250 266 V C 2.440 178.338 176.094 -0.327 0.000 1.061 266 V CA 1.857 63.931 62.300 -0.377 0.000 1.064 266 V CB -0.828 30.765 31.823 -0.384 0.000 0.670 266 V HN 0.482 nan 8.190 nan 0.000 0.461 267 R N -0.320 119.932 120.500 -0.413 0.000 2.275 267 R HA 0.095 4.437 4.340 0.003 0.000 0.199 267 R C 0.588 176.691 176.300 -0.328 0.000 0.989 267 R CA 0.038 55.817 56.100 -0.535 0.000 1.016 267 R CB -0.008 29.565 30.300 -1.213 0.000 0.918 267 R HN 0.390 nan 8.270 nan 0.000 0.473 268 K N -0.372 119.913 120.400 -0.192 0.000 3.181 268 K HA -0.155 4.167 4.320 0.003 0.000 0.269 268 K C -1.108 175.627 176.600 0.225 0.000 1.097 268 K CA 0.329 56.608 56.287 -0.013 0.000 0.783 268 K CB -0.953 31.535 32.500 -0.021 0.000 1.267 268 K HN 0.123 nan 8.250 nan 0.000 0.484 269 W N 0.108 121.399 121.300 -0.015 0.000 2.497 269 W HA 0.315 4.977 4.660 0.002 0.000 0.359 269 W C 1.189 177.723 176.519 0.025 0.000 1.131 269 W CA -0.946 56.401 57.345 0.004 0.000 1.280 269 W CB 0.915 30.379 29.460 0.006 0.000 1.319 269 W HN 0.193 nan 8.180 nan 0.000 0.626 270 S N 0.583 116.417 115.700 0.222 0.000 3.533 270 S HA -0.123 4.349 4.470 0.003 0.000 0.347 270 S C 1.020 175.702 174.600 0.135 0.000 1.101 270 S CA 1.672 59.955 58.200 0.138 0.000 1.009 270 S CB -1.602 61.689 63.200 0.152 0.000 0.916 270 S HN 1.641 nan 8.310 nan 0.000 0.496 271 G N -0.373 108.507 108.800 0.133 0.000 2.155 271 G HA2 -0.307 3.654 3.960 0.003 0.000 0.257 271 G HA3 -0.307 3.654 3.960 0.003 0.000 0.257 271 G C -0.223 174.790 174.900 0.188 0.000 0.983 271 G CA 0.493 45.673 45.100 0.134 0.000 0.676 271 G HN 0.629 nan 8.290 nan 0.000 0.528 272 E N 0.452 120.763 120.200 0.185 0.000 2.366 272 E HA 0.528 4.880 4.350 0.003 0.000 0.266 272 E C 0.495 177.056 176.600 -0.064 0.000 1.051 272 E CA 0.212 56.736 56.400 0.206 0.000 0.884 272 E CB 0.980 30.817 29.700 0.228 0.000 1.006 272 E HN 0.541 nan 8.360 nan 0.000 0.417 273 K N 1.662 121.840 120.400 -0.370 0.000 2.435 273 K HA 0.363 4.685 4.320 0.003 0.000 0.251 273 K C 1.063 177.422 176.600 -0.400 0.000 0.954 273 K CA -0.662 55.330 56.287 -0.492 0.000 0.820 273 K CB 1.810 33.854 32.500 -0.760 0.000 1.292 273 K HN 0.248 nan 8.250 nan 0.000 0.436 274 M N 0.886 120.294 119.600 -0.321 0.000 2.279 274 M HA -0.162 4.320 4.480 0.003 0.000 0.264 274 M C 1.818 178.060 176.300 -0.096 0.000 1.062 274 M CA 1.735 56.858 55.300 -0.295 0.000 1.099 274 M CB -0.251 32.149 32.600 -0.333 0.000 1.394 274 M HN 0.773 nan 8.290 nan 0.000 0.426 275 S N -0.441 115.198 115.700 -0.103 0.000 2.469 275 S HA -0.147 4.324 4.470 0.003 0.000 0.238 275 S C 1.426 176.204 174.600 0.297 0.000 0.998 275 S CA 0.754 59.033 58.200 0.130 0.000 0.957 275 S CB -0.642 62.561 63.200 0.004 0.000 0.764 275 S HN 0.445 nan 8.310 nan 0.000 0.514 276 Y N 1.590 121.972 120.300 0.137 0.000 2.516 276 Y HA 0.336 4.888 4.550 0.003 0.000 0.291 276 Y C 1.768 177.838 175.900 0.282 0.000 1.131 276 Y CA -0.772 57.434 58.100 0.176 0.000 1.281 276 Y CB -0.751 37.839 38.460 0.216 0.000 1.013 276 Y HN 0.297 nan 8.280 nan 0.000 0.554 277 L N -0.046 121.324 121.223 0.244 0.000 2.622 277 L HA -0.110 4.231 4.340 0.003 0.000 0.233 277 L C 2.325 179.083 176.870 -0.187 0.000 1.156 277 L CA 0.591 55.410 54.840 -0.035 0.000 0.866 277 L CB -0.368 41.417 42.059 -0.457 0.000 0.980 277 L HN 0.115 nan 8.230 nan 0.000 0.448 278 K N 2.139 122.262 120.400 -0.462 0.000 2.074 278 K HA -0.225 4.097 4.320 0.003 0.000 0.209 278 K C 1.219 177.476 176.600 -0.573 0.000 1.048 278 K CA 2.114 57.676 56.287 -1.209 0.000 0.926 278 K CB -0.068 31.853 32.500 -0.965 0.000 0.713 278 K HN 0.621 nan 8.250 nan 0.000 0.444 279 N N -0.728 117.855 118.700 -0.196 0.000 2.320 279 N HA -0.025 4.717 4.740 0.003 0.000 0.237 279 N C -0.176 175.347 175.510 0.022 0.000 1.129 279 N CA -0.747 52.239 53.050 -0.106 0.000 0.854 279 N CB -0.043 38.401 38.487 -0.071 0.000 1.083 279 N HN 0.206 nan 8.380 nan 0.000 0.504 280 W N 1.732 122.811 121.300 -0.369 0.000 2.274 280 W HA 0.195 4.857 4.660 0.003 0.000 0.345 280 W C 0.674 176.815 176.519 -0.631 0.000 1.265 280 W CA 2.025 58.924 57.345 -0.744 0.000 1.293 280 W CB 0.529 29.449 29.460 -0.901 0.000 1.175 280 W HN 0.491 nan 8.180 nan 0.000 0.577 281 G N 3.227 111.176 108.800 -1.419 0.000 2.460 281 G HA2 -0.289 3.672 3.960 0.003 0.000 0.207 281 G HA3 -0.289 3.672 3.960 0.003 0.000 0.207 281 G C 0.470 174.844 174.900 -0.877 0.000 1.170 281 G CA 0.110 44.495 45.100 -1.192 0.000 1.151 281 G HN 0.551 nan 8.290 nan 0.000 0.575 282 E N 0.744 120.753 120.200 -0.318 0.000 2.267 282 E HA -0.009 4.343 4.350 0.003 0.000 0.197 282 E C 2.476 178.951 176.600 -0.207 0.000 0.998 282 E CA 1.049 57.363 56.400 -0.144 0.000 0.830 282 E CB -0.368 29.347 29.700 0.026 0.000 0.751 282 E HN 0.716 nan 8.360 nan 0.000 0.491 283 G N 0.091 108.760 108.800 -0.219 0.000 2.470 283 G HA2 -0.208 3.753 3.960 0.003 0.000 0.220 283 G HA3 -0.208 3.753 3.960 0.003 0.000 0.220 283 G C 0.576 175.336 174.900 -0.234 0.000 1.121 283 G CA 0.108 45.106 45.100 -0.171 0.000 0.766 283 G HN 0.263 nan 8.290 nan 0.000 0.553 284 W N 0.004 120.880 121.300 -0.707 0.000 3.353 284 W HA 0.433 5.095 4.660 0.003 0.000 0.304 284 W C 1.631 177.776 176.519 -0.624 0.000 1.273 284 W CA -0.107 56.768 57.345 -0.784 0.000 1.773 284 W CB 0.142 28.819 29.460 -1.306 0.000 1.095 284 W HN 0.294 nan 8.180 nan 0.000 0.676 285 G N -0.706 107.941 108.800 -0.256 0.000 2.132 285 G HA2 -0.283 3.679 3.960 0.003 0.000 0.234 285 G HA3 -0.283 3.679 3.960 0.003 0.000 0.234 285 G C 0.061 175.054 174.900 0.155 0.000 0.989 285 G CA -0.558 44.514 45.100 -0.046 0.000 0.676 285 G HN -0.013 nan 8.290 nan 0.000 0.522 286 F N 1.048 120.951 119.950 -0.078 0.000 2.399 286 F HA 0.681 5.210 4.527 0.003 0.000 0.313 286 F C 1.607 177.464 175.800 0.096 0.000 1.202 286 F CA -1.346 56.625 58.000 -0.048 0.000 1.192 286 F CB 0.231 39.062 39.000 -0.282 0.000 1.256 286 F HN 0.315 nan 8.300 nan 0.000 0.558 287 M N 0.870 120.714 119.600 0.407 0.000 2.157 287 M HA 0.411 4.892 4.480 0.003 0.000 0.304 287 M C -2.592 173.861 176.300 0.255 0.000 1.171 287 M CA -1.491 54.017 55.300 0.347 0.000 1.157 287 M CB -0.393 32.445 32.600 0.398 0.000 1.403 287 M HN 0.132 nan 8.290 nan 0.000 0.473 288 P HA 0.024 nan 4.420 nan 0.000 0.265 288 P C 0.285 177.501 177.300 -0.140 0.000 1.193 288 P CA 0.128 63.209 63.100 -0.032 0.000 0.765 288 P CB 0.857 32.455 31.700 -0.171 0.000 0.823 289 S N 2.846 118.442 115.700 -0.173 0.000 2.380 289 S HA -0.229 4.243 4.470 0.003 0.000 0.229 289 S C 1.256 175.619 174.600 -0.396 0.000 1.043 289 S CA 2.184 60.049 58.200 -0.557 0.000 1.038 289 S CB -0.926 62.065 63.200 -0.348 0.000 0.872 289 S HN 0.633 nan 8.310 nan 0.000 0.456 290 D N -0.521 119.720 120.400 -0.264 0.000 2.363 290 D HA 0.010 4.652 4.640 0.003 0.000 0.226 290 D C 1.421 177.578 176.300 -0.238 0.000 1.020 290 D CA 0.245 54.112 54.000 -0.221 0.000 0.892 290 D CB -0.196 40.478 40.800 -0.210 0.000 0.900 290 D HN 0.269 nan 8.370 nan 0.000 0.531 291 R N -0.180 120.143 120.500 -0.295 0.000 2.476 291 R HA 0.458 4.799 4.340 0.003 0.000 0.276 291 R C -0.006 176.222 176.300 -0.120 0.000 0.941 291 R CA -0.122 55.805 56.100 -0.289 0.000 1.088 291 R CB 0.783 30.604 30.300 -0.798 0.000 1.216 291 R HN 0.195 nan 8.270 nan 0.000 0.533 292 A N 1.198 123.932 122.820 -0.144 0.000 2.324 292 A HA 0.631 4.952 4.320 0.003 0.000 0.330 292 A C -0.892 176.658 177.584 -0.056 0.000 1.165 292 A CA -0.533 51.448 52.037 -0.095 0.000 0.813 292 A CB 1.001 19.892 19.000 -0.183 0.000 1.197 292 A HN 0.202 nan 8.150 nan 0.000 0.484 293 L N 3.840 125.055 121.223 -0.012 0.000 2.319 293 L HA 0.679 5.021 4.340 0.003 0.000 0.281 293 L C -0.418 176.423 176.870 -0.049 0.000 1.005 293 L CA -0.527 54.306 54.840 -0.013 0.000 0.828 293 L CB 1.592 43.605 42.059 -0.077 0.000 1.227 293 L HN 0.716 nan 8.230 nan 0.000 0.415 294 V N 2.054 121.861 119.914 -0.177 0.000 2.881 294 V HA 0.833 4.955 4.120 0.003 0.000 0.316 294 V C -0.675 175.276 176.094 -0.237 0.000 1.070 294 V CA -0.593 61.414 62.300 -0.489 0.000 0.976 294 V CB 1.669 32.877 31.823 -1.024 0.000 1.038 294 V HN 0.778 nan 8.190 nan 0.000 0.446 295 F N -0.548 119.166 119.950 -0.393 0.000 2.770 295 F HA 0.763 5.291 4.527 0.003 0.000 0.313 295 F C -0.032 175.751 175.800 -0.029 0.000 1.154 295 F CA -0.836 57.054 58.000 -0.182 0.000 0.923 295 F CB 0.724 39.633 39.000 -0.151 0.000 1.301 295 F HN 0.238 nan 8.300 nan 0.000 0.449 296 V N -0.093 119.941 119.914 0.199 0.000 2.500 296 V HA 0.097 4.218 4.120 0.003 0.000 0.243 296 V C -0.072 176.200 176.094 0.297 0.000 1.039 296 V CA 1.776 64.187 62.300 0.185 0.000 1.053 296 V CB -0.461 31.427 31.823 0.109 0.000 0.695 296 V HN 0.906 nan 8.190 nan 0.000 0.463 297 D N -0.268 120.392 120.400 0.433 0.000 2.602 297 D HA 0.301 4.943 4.640 0.003 0.000 0.236 297 D C -1.159 175.331 176.300 0.316 0.000 1.209 297 D CA -0.598 53.638 54.000 0.393 0.000 0.831 297 D CB 1.817 42.801 40.800 0.308 0.000 1.478 297 D HN 0.267 nan 8.370 nan 0.000 0.438 298 N N -1.539 117.243 118.700 0.136 0.000 2.629 298 N HA 0.102 4.844 4.740 0.003 0.000 0.279 298 N C 1.258 176.662 175.510 -0.176 0.000 1.344 298 N CA -0.513 52.475 53.050 -0.103 0.000 0.789 298 N CB 0.533 38.775 38.487 -0.409 0.000 1.508 298 N HN 0.607 nan 8.380 nan 0.000 0.516 299 H N -0.878 118.009 119.070 -0.305 0.000 2.466 299 H HA -0.123 4.434 4.556 0.003 0.000 0.297 299 H C -0.211 174.729 175.328 -0.647 0.000 1.113 299 H CA 1.638 57.234 56.048 -0.753 0.000 1.273 299 H CB -0.076 28.944 29.762 -1.237 0.000 1.371 299 H HN 0.511 nan 8.280 nan 0.000 0.528 300 D N 1.412 121.311 120.400 -0.836 0.000 2.106 300 D HA -0.124 4.517 4.640 0.003 0.000 0.203 300 D C 2.045 178.290 176.300 -0.092 0.000 0.977 300 D CA 1.478 55.213 54.000 -0.442 0.000 0.844 300 D CB -0.334 40.284 40.800 -0.303 0.000 1.002 300 D HN 0.602 nan 8.370 nan 0.000 0.461 301 N N 1.114 119.819 118.700 0.009 0.000 2.550 301 N HA -0.158 4.584 4.740 0.003 0.000 0.186 301 N C 1.423 177.019 175.510 0.143 0.000 1.110 301 N CA 0.670 53.797 53.050 0.129 0.000 0.912 301 N CB -0.723 37.893 38.487 0.214 0.000 0.968 301 N HN 0.381 nan 8.380 nan 0.000 0.448 302 Q N 0.536 120.391 119.800 0.092 0.000 2.435 302 Q HA -0.043 4.298 4.340 0.003 0.000 0.207 302 Q C 0.702 176.893 176.000 0.318 0.000 0.956 302 Q CA 0.652 56.562 55.803 0.179 0.000 0.917 302 Q CB -0.130 28.696 28.738 0.146 0.000 0.997 302 Q HN 0.597 nan 8.270 nan 0.000 0.497 303 R N -1.109 119.516 120.500 0.209 0.000 2.690 303 R HA 0.482 4.823 4.340 0.003 0.000 0.419 303 R C 0.597 177.103 176.300 0.343 0.000 1.090 303 R CA 0.019 56.297 56.100 0.296 0.000 1.064 303 R CB 0.412 30.673 30.300 -0.065 0.000 1.391 303 R HN 0.196 nan 8.270 nan 0.000 0.586 304 G N 0.488 109.456 108.800 0.280 0.000 2.234 304 G HA2 -0.314 3.648 3.960 0.003 0.000 0.260 304 G HA3 -0.314 3.648 3.960 0.003 0.000 0.260 304 G C 0.117 175.108 174.900 0.151 0.000 0.987 304 G CA 0.386 45.616 45.100 0.216 0.000 0.625 304 G HN 0.572 nan 8.290 nan 0.000 0.532 305 H N 0.564 119.707 119.070 0.121 0.000 2.534 305 H HA 0.434 4.992 4.556 0.003 0.000 0.364 305 H C 1.501 176.850 175.328 0.035 0.000 1.328 305 H CA 0.459 56.571 56.048 0.106 0.000 1.415 305 H CB 0.772 30.664 29.762 0.217 0.000 1.573 305 H HN 1.125 nan 8.280 nan 0.000 0.601 306 G N -0.076 108.790 108.800 0.110 0.000 2.574 306 G HA2 -0.147 3.814 3.960 0.003 0.000 0.286 306 G HA3 -0.147 3.814 3.960 0.003 0.000 0.286 306 G C -0.527 174.338 174.900 -0.060 0.000 1.212 306 G CA 0.266 45.354 45.100 -0.020 0.000 0.979 306 G HN 0.934 nan 8.290 nan 0.000 0.557 307 A N -1.555 121.216 122.820 -0.083 0.000 2.475 307 A HA 0.982 5.303 4.320 0.003 0.000 0.301 307 A C 0.903 178.548 177.584 0.102 0.000 1.059 307 A CA 1.156 53.167 52.037 -0.043 0.000 0.710 307 A CB 1.272 20.176 19.000 -0.160 0.000 1.288 307 A HN 2.790 nan 8.150 nan 0.000 0.408 308 G N -0.071 108.792 108.800 0.105 0.000 3.675 308 G HA2 0.519 4.480 3.960 0.003 0.000 0.206 308 G HA3 0.519 4.480 3.960 0.003 0.000 0.206 308 G C 1.539 176.521 174.900 0.136 0.000 1.086 308 G CA 1.243 46.433 45.100 0.150 0.000 0.894 308 G HN 2.887 nan 8.290 nan 0.000 0.412 309 G N 0.206 109.083 108.800 0.128 0.000 2.553 309 G HA2 0.237 4.199 3.960 0.003 0.000 0.242 309 G HA3 0.237 4.199 3.960 0.003 0.000 0.242 309 G C 1.287 176.290 174.900 0.172 0.000 1.277 309 G CA 1.897 47.078 45.100 0.135 0.000 0.910 309 G HN 1.868 nan 8.290 nan 0.000 0.576 310 A N -0.506 122.438 122.820 0.207 0.000 2.015 310 A HA 0.231 4.553 4.320 0.003 0.000 0.219 310 A C 2.731 180.491 177.584 0.294 0.000 1.163 310 A CA 3.039 55.237 52.037 0.269 0.000 0.646 310 A CB -0.806 18.377 19.000 0.305 0.000 0.806 310 A HN 2.248 nan 8.150 nan 0.000 0.448 311 S N -0.212 115.662 115.700 0.290 0.000 2.447 311 S HA 0.025 4.497 4.470 0.003 0.000 0.233 311 S C 0.816 175.386 174.600 -0.050 0.000 1.006 311 S CA 0.099 58.324 58.200 0.042 0.000 0.957 311 S CB -0.552 62.730 63.200 0.136 0.000 0.773 311 S HN 0.307 nan 8.310 nan 0.000 0.507 312 I N 2.798 123.407 120.570 0.065 0.000 2.683 312 I HA 0.123 4.295 4.170 0.003 0.000 0.286 312 I C 0.317 176.477 176.117 0.072 0.000 1.175 312 I CA -0.083 61.270 61.300 0.088 0.000 1.429 312 I CB -0.347 37.745 38.000 0.152 0.000 1.371 312 I HN 0.310 nan 8.210 nan 0.000 0.569 313 L N 6.869 128.154 121.223 0.104 0.000 2.307 313 L HA 0.445 4.787 4.340 0.003 0.000 0.282 313 L C 0.652 177.667 176.870 0.242 0.000 1.051 313 L CA -0.248 54.690 54.840 0.163 0.000 0.804 313 L CB 1.577 43.754 42.059 0.197 0.000 1.197 313 L HN 0.766 nan 8.230 nan 0.000 0.431 314 T N -1.801 112.754 114.554 0.003 0.000 2.804 314 T HA 0.345 4.697 4.350 0.003 0.000 0.290 314 T C 0.764 174.977 174.700 -0.811 0.000 1.099 314 T CA -0.629 61.212 62.100 -0.432 0.000 1.011 314 T CB 0.793 69.535 68.868 -0.210 0.000 1.291 314 T HN 0.413 nan 8.240 nan 0.000 0.523 315 F N -1.254 118.169 119.950 -0.877 0.000 2.408 315 F HA 0.189 4.718 4.527 0.002 0.000 0.300 315 F C 1.649 177.372 175.800 -0.128 0.000 1.090 315 F CA -0.107 57.599 58.000 -0.489 0.000 1.427 315 F CB -1.015 37.729 39.000 -0.427 0.000 1.070 315 F HN 0.550 nan 8.300 nan 0.000 0.549 316 W N 1.431 122.284 121.300 -0.745 0.000 2.374 316 W HA -0.094 4.567 4.660 0.001 0.000 0.288 316 W C 0.674 177.106 176.519 -0.145 0.000 1.218 316 W CA 0.783 57.854 57.345 -0.458 0.000 1.245 316 W CB -0.098 29.036 29.460 -0.543 0.000 1.126 316 W HN -0.046 nan 8.180 nan 0.000 0.545 317 D N -0.113 120.359 120.400 0.120 0.000 3.088 317 D HA 0.248 4.890 4.640 0.003 0.000 0.310 317 D C 1.378 177.804 176.300 0.211 0.000 1.351 317 D CA 0.196 54.275 54.000 0.132 0.000 0.921 317 D CB 0.266 41.118 40.800 0.087 0.000 1.045 317 D HN -0.000 nan 8.370 nan 0.000 0.504 318 A N 1.273 124.243 122.820 0.251 0.000 1.909 318 A HA -0.325 3.997 4.320 0.003 0.000 0.221 318 A C 2.186 179.965 177.584 0.325 0.000 1.223 318 A CA 1.692 53.946 52.037 0.361 0.000 0.658 318 A CB -0.394 18.701 19.000 0.159 0.000 0.831 318 A HN 0.342 nan 8.150 nan 0.000 0.462 319 R N -1.340 119.272 120.500 0.187 0.000 2.080 319 R HA -0.142 4.200 4.340 0.003 0.000 0.236 319 R C 1.967 178.362 176.300 0.158 0.000 1.137 319 R CA 1.819 58.014 56.100 0.158 0.000 0.943 319 R CB -0.367 29.991 30.300 0.096 0.000 0.846 319 R HN 0.417 nan 8.270 nan 0.000 0.431 320 L N -0.410 120.884 121.223 0.119 0.000 2.156 320 L HA -0.118 4.224 4.340 0.003 0.000 0.208 320 L C 2.035 178.957 176.870 0.086 0.000 1.095 320 L CA 1.399 56.266 54.840 0.046 0.000 0.770 320 L CB -0.987 41.063 42.059 -0.014 0.000 0.914 320 L HN 0.234 nan 8.230 nan 0.000 0.439 321 Y N 0.695 121.040 120.300 0.075 0.000 2.145 321 Y HA -0.278 4.273 4.550 0.003 0.000 0.286 321 Y C 2.497 178.482 175.900 0.142 0.000 1.145 321 Y CA 1.760 59.928 58.100 0.114 0.000 1.148 321 Y CB -0.088 38.498 38.460 0.210 0.000 0.981 321 Y HN 0.094 nan 8.280 nan 0.000 0.507 322 K N -0.563 119.988 120.400 0.253 0.000 2.097 322 K HA -0.156 4.166 4.320 0.003 0.000 0.206 322 K C 2.146 178.714 176.600 -0.053 0.000 1.049 322 K CA 1.625 58.044 56.287 0.221 0.000 0.933 322 K CB -0.490 32.280 32.500 0.451 0.000 0.717 322 K HN 0.415 nan 8.250 nan 0.000 0.442 323 V N -0.757 119.040 119.914 -0.195 0.000 2.548 323 V HA -0.076 4.046 4.120 0.003 0.000 0.249 323 V C 2.042 177.920 176.094 -0.360 0.000 1.055 323 V CA 1.767 63.746 62.300 -0.535 0.000 1.065 323 V CB -0.320 31.305 31.823 -0.331 0.000 0.681 323 V HN 0.214 nan 8.190 nan 0.000 0.462 324 A N 0.229 122.883 122.820 -0.276 0.000 1.873 324 A HA -0.049 4.273 4.320 0.003 0.000 0.215 324 A C 2.372 179.865 177.584 -0.152 0.000 1.186 324 A CA 2.098 53.982 52.037 -0.254 0.000 0.616 324 A CB -0.897 17.966 19.000 -0.228 0.000 0.823 324 A HN 0.499 nan 8.150 nan 0.000 0.442 325 V N 0.009 119.786 119.914 -0.228 0.000 2.343 325 V HA -0.174 3.948 4.120 0.003 0.000 0.247 325 V C 2.805 178.886 176.094 -0.021 0.000 1.051 325 V CA 1.934 64.139 62.300 -0.158 0.000 1.036 325 V CB -1.392 30.265 31.823 -0.276 0.000 0.654 325 V HN 0.615 nan 8.190 nan 0.000 0.451 326 G N -1.010 107.775 108.800 -0.025 0.000 2.418 326 G HA2 -0.314 3.648 3.960 0.003 0.000 0.217 326 G HA3 -0.314 3.648 3.960 0.003 0.000 0.217 326 G C 1.575 176.556 174.900 0.136 0.000 1.158 326 G CA 0.983 46.117 45.100 0.057 0.000 0.771 326 G HN 0.487 nan 8.290 nan 0.000 0.545 327 F N 0.842 120.788 119.950 -0.006 0.000 2.102 327 F HA 0.009 4.537 4.527 0.003 0.000 0.298 327 F C 2.651 178.534 175.800 0.138 0.000 1.105 327 F CA 2.028 60.037 58.000 0.016 0.000 1.239 327 F CB -0.095 38.625 39.000 -0.467 0.000 0.991 327 F HN 0.153 nan 8.300 nan 0.000 0.474 328 M N -0.372 119.380 119.600 0.253 0.000 2.065 328 M HA -0.215 4.267 4.480 0.003 0.000 0.259 328 M C 1.836 178.245 176.300 0.181 0.000 1.069 328 M CA 1.750 57.240 55.300 0.318 0.000 1.110 328 M CB -0.387 32.389 32.600 0.294 0.000 1.328 328 M HN 0.218 nan 8.290 nan 0.000 0.405 329 L N 0.561 121.839 121.223 0.092 0.000 2.353 329 L HA -0.047 4.295 4.340 0.003 0.000 0.220 329 L C 2.578 179.500 176.870 0.086 0.000 1.133 329 L CA 1.788 56.659 54.840 0.052 0.000 0.798 329 L CB -1.605 40.469 42.059 0.025 0.000 0.922 329 L HN 0.440 nan 8.230 nan 0.000 0.445 330 A N -2.830 120.032 122.820 0.069 0.000 1.997 330 A HA -0.046 4.275 4.320 0.003 0.000 0.212 330 A C 1.265 179.077 177.584 0.380 0.000 1.178 330 A CA 0.063 52.182 52.037 0.136 0.000 0.698 330 A CB -0.421 18.501 19.000 -0.131 0.000 0.842 330 A HN 0.355 nan 8.150 nan 0.000 0.458 331 H N 1.168 120.338 119.070 0.167 0.000 2.683 331 H HA 0.144 4.702 4.556 0.003 0.000 0.339 331 H C -1.664 173.763 175.328 0.165 0.000 1.081 331 H CA -1.167 54.936 56.048 0.092 0.000 1.432 331 H CB 1.411 31.109 29.762 -0.107 0.000 1.462 331 H HN 0.123 nan 8.280 nan 0.000 0.557 332 P HA -0.150 nan 4.420 nan 0.000 0.234 332 P C 0.139 177.518 177.300 0.133 0.000 1.167 332 P CA 0.604 63.717 63.100 0.021 0.000 0.763 332 P CB -0.222 31.449 31.700 -0.048 0.000 0.835 333 Y N 2.131 122.574 120.300 0.238 0.000 2.442 333 Y HA 0.360 4.912 4.550 0.003 0.000 0.330 333 Y C 1.261 177.223 175.900 0.103 0.000 1.129 333 Y CA 1.220 59.447 58.100 0.212 0.000 1.365 333 Y CB -0.099 38.556 38.460 0.324 0.000 1.233 333 Y HN 0.282 nan 8.280 nan 0.000 0.529 334 G N 4.555 112.999 108.800 -0.593 0.000 2.894 334 G HA2 -0.323 3.639 3.960 0.003 0.000 0.247 334 G HA3 -0.323 3.639 3.960 0.003 0.000 0.247 334 G C -1.305 173.507 174.900 -0.146 0.000 1.442 334 G CA -0.217 44.618 45.100 -0.441 0.000 0.897 334 G HN 0.885 nan 8.290 nan 0.000 0.550 335 F N 2.006 121.828 119.950 -0.214 0.000 2.404 335 F HA 0.609 5.138 4.527 0.003 0.000 0.354 335 F C 1.258 176.957 175.800 -0.169 0.000 1.122 335 F CA 0.066 57.965 58.000 -0.168 0.000 1.080 335 F CB 1.292 40.199 39.000 -0.155 0.000 1.131 335 F HN 0.817 nan 8.300 nan 0.000 0.471 336 T N 4.059 118.223 114.554 -0.650 0.000 2.869 336 T HA 0.365 4.717 4.350 0.003 0.000 0.295 336 T C -0.243 174.249 174.700 -0.345 0.000 0.987 336 T CA -0.814 61.037 62.100 -0.414 0.000 1.109 336 T CB 1.168 69.847 68.868 -0.315 0.000 0.932 336 T HN 0.783 nan 8.240 nan 0.000 0.518 337 R N 2.347 122.769 120.500 -0.130 0.000 2.437 337 R HA 0.597 4.938 4.340 0.003 0.000 0.310 337 R C -1.491 174.833 176.300 0.041 0.000 0.955 337 R CA -0.748 55.325 56.100 -0.045 0.000 0.851 337 R CB 1.487 31.753 30.300 -0.056 0.000 1.161 337 R HN 0.608 nan 8.270 nan 0.000 0.446 338 V N 5.487 125.446 119.914 0.076 0.000 2.472 338 V HA 0.331 4.452 4.120 0.003 0.000 0.290 338 V C 0.167 176.341 176.094 0.133 0.000 1.037 338 V CA -0.722 61.653 62.300 0.126 0.000 0.908 338 V CB 1.542 33.482 31.823 0.195 0.000 0.985 338 V HN 0.799 nan 8.190 nan 0.000 0.454 339 M N 3.975 123.668 119.600 0.156 0.000 2.314 339 M HA 0.497 4.979 4.480 0.003 0.000 0.342 339 M C -0.122 176.221 176.300 0.072 0.000 1.171 339 M CA 0.665 56.043 55.300 0.131 0.000 1.098 339 M CB 1.520 34.224 32.600 0.173 0.000 1.559 339 M HN 0.613 nan 8.290 nan 0.000 0.459 340 S N 2.525 118.235 115.700 0.015 0.000 2.779 340 S HA 0.735 5.207 4.470 0.003 0.000 0.293 340 S C -1.150 173.527 174.600 0.129 0.000 1.150 340 S CA -0.643 57.580 58.200 0.039 0.000 1.057 340 S CB 0.515 63.659 63.200 -0.093 0.000 1.021 340 S HN 0.848 nan 8.310 nan 0.000 0.485 341 S N 3.004 118.748 115.700 0.073 0.000 2.776 341 S HA 0.814 5.286 4.470 0.003 0.000 0.306 341 S C -1.211 173.486 174.600 0.161 0.000 1.114 341 S CA -0.751 57.504 58.200 0.092 0.000 0.973 341 S CB 0.544 63.694 63.200 -0.083 0.000 1.250 341 S HN 0.788 nan 8.310 nan 0.000 0.549 342 Y N -0.970 119.396 120.300 0.109 0.000 2.512 342 Y HA 0.743 5.294 4.550 0.002 0.000 0.348 342 Y C -0.458 175.441 175.900 -0.002 0.000 0.990 342 Y CA -1.350 56.699 58.100 -0.084 0.000 1.033 342 Y CB 0.861 39.103 38.460 -0.362 0.000 1.259 342 Y HN 0.539 nan 8.280 nan 0.000 0.461 343 R N 2.259 122.805 120.500 0.077 0.000 2.390 343 R HA 0.440 4.781 4.340 0.003 0.000 0.291 343 R C -1.558 175.020 176.300 0.463 0.000 1.070 343 R CA -0.324 55.865 56.100 0.149 0.000 1.014 343 R CB 0.676 30.967 30.300 -0.015 0.000 1.007 343 R HN 0.949 nan 8.270 nan 0.000 0.466 344 W N 1.724 123.243 121.300 0.365 0.000 3.031 344 W HA 0.613 5.275 4.660 0.004 0.000 0.337 344 W C -1.579 175.096 176.519 0.260 0.000 1.187 344 W CA -1.214 56.288 57.345 0.261 0.000 1.166 344 W CB 0.872 30.468 29.460 0.227 0.000 1.437 344 W HN 0.580 nan 8.180 nan 0.000 0.551 345 A N 3.866 126.819 122.820 0.222 0.000 2.666 345 A HA 0.377 4.698 4.320 0.003 0.000 0.301 345 A C 0.325 177.889 177.584 -0.033 0.000 1.470 345 A CA -0.512 51.552 52.037 0.045 0.000 1.159 345 A CB -0.474 18.560 19.000 0.058 0.000 1.116 345 A HN 0.625 nan 8.150 nan 0.000 0.548 346 R N 1.842 122.143 120.500 -0.332 0.000 2.643 346 R HA 0.174 4.516 4.340 0.003 0.000 0.270 346 R C -0.092 176.054 176.300 -0.257 0.000 1.061 346 R CA 0.067 55.933 56.100 -0.391 0.000 1.107 346 R CB 0.536 30.389 30.300 -0.745 0.000 0.999 346 R HN 0.819 nan 8.270 nan 0.000 0.460 347 N N 2.820 121.340 118.700 -0.299 0.000 2.664 347 N HA 0.105 4.847 4.740 0.003 0.000 0.268 347 N C -1.549 173.863 175.510 -0.164 0.000 1.222 347 N CA -0.277 52.698 53.050 -0.125 0.000 0.805 347 N CB 0.649 39.125 38.487 -0.018 0.000 1.399 347 N HN 0.274 nan 8.380 nan 0.000 0.547 348 F N 2.649 122.595 119.950 -0.007 0.000 2.413 348 F HA 0.208 4.736 4.527 0.002 0.000 0.359 348 F C 0.801 176.612 175.800 0.019 0.000 1.122 348 F CA -0.581 57.424 58.000 0.008 0.000 1.160 348 F CB 1.013 39.997 39.000 -0.026 0.000 1.146 348 F HN 0.074 nan 8.300 nan 0.000 0.514 349 V N 1.000 121.020 119.914 0.176 0.000 2.378 349 V HA 0.500 4.622 4.120 0.003 0.000 0.288 349 V C -0.131 176.035 176.094 0.121 0.000 1.016 349 V CA -1.123 61.251 62.300 0.124 0.000 0.840 349 V CB 1.017 32.894 31.823 0.090 0.000 0.994 349 V HN 0.876 nan 8.190 nan 0.000 0.431 350 N N 3.796 122.556 118.700 0.101 0.000 2.780 350 N HA -0.120 4.622 4.740 0.003 0.000 0.248 350 N C 1.063 176.631 175.510 0.097 0.000 1.102 350 N CA 1.362 54.459 53.050 0.078 0.000 0.697 350 N CB -1.264 37.260 38.487 0.061 0.000 1.028 350 N HN 2.082 nan 8.380 nan 0.000 0.554 351 G N -1.198 107.683 108.800 0.134 0.000 2.168 351 G HA2 -0.343 3.618 3.960 0.003 0.000 0.257 351 G HA3 -0.343 3.618 3.960 0.003 0.000 0.257 351 G C -0.334 174.723 174.900 0.262 0.000 0.997 351 G CA 0.637 45.829 45.100 0.153 0.000 0.708 351 G HN 0.530 nan 8.290 nan 0.000 0.520 352 E N 0.294 120.661 120.200 0.279 0.000 2.256 352 E HA 0.374 4.725 4.350 0.003 0.000 0.268 352 E C -1.474 175.199 176.600 0.121 0.000 0.877 352 E CA -0.761 55.765 56.400 0.210 0.000 0.757 352 E CB 1.476 31.250 29.700 0.123 0.000 1.183 352 E HN 0.081 nan 8.360 nan 0.000 0.418 353 D N 3.535 123.907 120.400 -0.047 0.000 2.352 353 D HA 0.038 4.679 4.640 0.003 0.000 0.245 353 D C 1.222 177.511 176.300 -0.018 0.000 1.224 353 D CA -0.255 53.539 54.000 -0.345 0.000 0.879 353 D CB 0.907 41.413 40.800 -0.489 0.000 1.057 353 D HN 0.242 nan 8.370 nan 0.000 0.491 354 V N 1.730 121.661 119.914 0.028 0.000 3.305 354 V HA 0.057 4.179 4.120 0.003 0.000 0.269 354 V C 0.682 176.948 176.094 0.287 0.000 1.157 354 V CA 0.658 63.063 62.300 0.175 0.000 1.157 354 V CB -0.538 31.384 31.823 0.164 0.000 0.772 354 V HN 0.305 nan 8.190 nan 0.000 0.498 355 N N 1.607 120.381 118.700 0.123 0.000 2.238 355 N HA 0.075 4.817 4.740 0.003 0.000 0.222 355 N C 0.999 176.398 175.510 -0.184 0.000 1.133 355 N CA 0.693 53.686 53.050 -0.096 0.000 0.854 355 N CB 0.083 38.546 38.487 -0.040 0.000 1.041 355 N HN 0.770 nan 8.380 nan 0.000 0.510 356 D N -0.281 120.187 120.400 0.112 0.000 2.384 356 D HA -0.165 4.477 4.640 0.003 0.000 0.222 356 D C 1.480 177.976 176.300 0.328 0.000 0.976 356 D CA 0.355 54.461 54.000 0.177 0.000 0.915 356 D CB -0.484 40.574 40.800 0.430 0.000 0.896 356 D HN 0.529 nan 8.370 nan 0.000 0.523 357 W N 0.949 122.456 121.300 0.344 0.000 2.737 357 W HA 0.258 4.920 4.660 0.003 0.000 0.262 357 W C 0.409 177.006 176.519 0.131 0.000 1.282 357 W CA -0.777 56.728 57.345 0.266 0.000 1.386 357 W CB -0.706 28.871 29.460 0.196 0.000 1.099 357 W HN -0.232 nan 8.180 nan 0.000 0.621 358 I N 2.970 123.146 120.570 -0.656 0.000 2.906 358 I HA -0.054 4.117 4.170 0.003 0.000 0.301 358 I C 1.503 177.632 176.117 0.019 0.000 1.221 358 I CA 0.955 61.910 61.300 -0.575 0.000 1.435 358 I CB -0.135 37.523 38.000 -0.571 0.000 1.345 358 I HN -0.088 nan 8.210 nan 0.000 0.558 359 G N 8.009 116.816 108.800 0.011 0.000 2.588 359 G HA2 0.371 4.333 3.960 0.003 0.000 0.278 359 G HA3 0.371 4.333 3.960 0.003 0.000 0.278 359 G C -2.400 172.242 174.900 -0.431 0.000 1.307 359 G CA -0.918 44.169 45.100 -0.021 0.000 1.016 359 G HN 0.440 nan 8.290 nan 0.000 0.503 360 P HA 0.142 nan 4.420 nan 0.000 0.269 360 P C -2.653 174.115 177.300 -0.887 0.000 1.217 360 P CA -0.904 61.346 63.100 -1.417 0.000 0.783 360 P CB -0.188 31.058 31.700 -0.757 0.000 0.898 361 P HA 0.001 nan 4.420 nan 0.000 0.260 361 P C -0.292 176.784 177.300 -0.373 0.000 1.172 361 P CA 0.894 63.606 63.100 -0.645 0.000 0.760 361 P CB -0.308 30.843 31.700 -0.914 0.000 0.773 362 N N 1.040 119.597 118.700 -0.239 0.000 2.610 362 N HA 0.361 5.103 4.740 0.003 0.000 0.264 362 N C -1.455 173.996 175.510 -0.097 0.000 1.348 362 N CA -1.058 51.903 53.050 -0.148 0.000 0.819 362 N CB 1.188 39.591 38.487 -0.139 0.000 1.521 362 N HN 0.031 nan 8.380 nan 0.000 0.497 363 N N -0.008 118.650 118.700 -0.070 0.000 2.706 363 N HA 0.344 5.085 4.740 0.003 0.000 0.240 363 N C -1.342 174.144 175.510 -0.040 0.000 1.039 363 N CA -0.699 52.322 53.050 -0.048 0.000 0.888 363 N CB 0.325 38.788 38.487 -0.039 0.000 1.128 363 N HN 0.726 nan 8.380 nan 0.000 0.512 364 N N 1.589 120.268 118.700 -0.034 0.000 2.738 364 N HA -0.229 4.513 4.740 0.003 0.000 0.249 364 N C 0.922 176.412 175.510 -0.034 0.000 1.047 364 N CA 0.695 53.730 53.050 -0.026 0.000 0.707 364 N CB -0.977 37.497 38.487 -0.021 0.000 0.937 364 N HN 0.878 nan 8.380 nan 0.000 0.545 365 G N -2.120 106.654 108.800 -0.043 0.000 2.284 365 G HA2 -0.293 3.669 3.960 0.003 0.000 0.230 365 G HA3 -0.293 3.669 3.960 0.003 0.000 0.230 365 G C 0.125 174.986 174.900 -0.065 0.000 1.021 365 G CA 0.102 45.171 45.100 -0.053 0.000 0.619 365 G HN 1.090 nan 8.290 nan 0.000 0.510 366 V N 3.293 123.171 119.914 -0.059 0.000 2.432 366 V HA 0.637 4.759 4.120 0.003 0.000 0.275 366 V C 0.904 176.955 176.094 -0.071 0.000 1.043 366 V CA -0.999 61.264 62.300 -0.063 0.000 0.925 366 V CB 0.681 32.475 31.823 -0.048 0.000 0.985 366 V HN 0.361 nan 8.190 nan 0.000 0.466 367 I N 7.145 127.668 120.570 -0.079 0.000 2.741 367 I HA 0.081 4.252 4.170 0.003 0.000 0.288 367 I C 0.935 177.039 176.117 -0.021 0.000 1.192 367 I CA 0.321 61.584 61.300 -0.062 0.000 1.426 367 I CB 0.136 38.104 38.000 -0.054 0.000 1.367 367 I HN 0.624 nan 8.210 nan 0.000 0.563 368 K N 6.335 126.740 120.400 0.009 0.000 2.295 368 K HA 0.102 4.424 4.320 0.003 0.000 0.270 368 K C 0.230 176.898 176.600 0.113 0.000 1.011 368 K CA -0.427 55.886 56.287 0.044 0.000 0.953 368 K CB 0.580 33.090 32.500 0.018 0.000 0.956 368 K HN 0.597 nan 8.250 nan 0.000 0.477 369 E N 0.403 120.615 120.200 0.019 0.000 2.392 369 E HA 0.097 4.448 4.350 0.003 0.000 0.259 369 E C -0.745 175.784 176.600 -0.117 0.000 1.108 369 E CA -0.756 55.592 56.400 -0.087 0.000 0.916 369 E CB 0.621 30.273 29.700 -0.081 0.000 0.989 369 E HN 0.051 nan 8.360 nan 0.000 0.432 370 V N 2.886 122.530 119.914 -0.449 0.000 2.372 370 V HA 0.125 4.246 4.120 0.003 0.000 0.261 370 V C 0.269 176.205 176.094 -0.262 0.000 1.055 370 V CA -0.293 61.627 62.300 -0.633 0.000 0.930 370 V CB 0.192 31.252 31.823 -1.271 0.000 1.031 370 V HN 0.811 nan 8.190 nan 0.000 0.479 371 T N 4.227 118.726 114.554 -0.092 0.000 2.845 371 T HA 0.636 4.988 4.350 0.003 0.000 0.288 371 T C -0.391 174.286 174.700 -0.038 0.000 0.980 371 T CA -0.702 61.369 62.100 -0.048 0.000 1.071 371 T CB 1.290 70.154 68.868 -0.007 0.000 0.941 371 T HN 0.219 nan 8.240 nan 0.000 0.487 372 I N 3.039 123.590 120.570 -0.031 0.000 2.359 372 I HA 0.342 4.514 4.170 0.003 0.000 0.294 372 I C 0.442 176.556 176.117 -0.004 0.000 0.987 372 I CA -0.964 60.324 61.300 -0.019 0.000 1.225 372 I CB 0.825 38.816 38.000 -0.015 0.000 1.366 372 I HN 0.778 nan 8.210 nan 0.000 0.466 373 N N 3.089 121.790 118.700 0.001 0.000 2.476 373 N HA 0.426 5.167 4.740 0.003 0.000 0.275 373 N C 1.170 176.685 175.510 0.009 0.000 1.190 373 N CA -0.412 52.642 53.050 0.006 0.000 0.977 373 N CB 1.405 39.898 38.487 0.010 0.000 1.200 373 N HN 0.689 nan 8.380 nan 0.000 0.515 374 A N 0.824 123.649 122.820 0.010 0.000 1.948 374 A HA -0.221 4.100 4.320 0.003 0.000 0.220 374 A C 1.237 178.830 177.584 0.015 0.000 1.177 374 A CA 1.920 53.964 52.037 0.012 0.000 0.636 374 A CB -0.603 18.403 19.000 0.009 0.000 0.815 374 A HN 0.878 nan 8.150 nan 0.000 0.449 375 D N -1.000 119.407 120.400 0.012 0.000 2.323 375 D HA -0.002 4.640 4.640 0.003 0.000 0.239 375 D C 0.896 177.209 176.300 0.022 0.000 1.129 375 D CA 1.197 55.206 54.000 0.014 0.000 0.865 375 D CB -1.271 39.533 40.800 0.007 0.000 0.913 375 D HN 0.747 nan 8.370 nan 0.000 0.517 376 T N -4.220 110.347 114.554 0.021 0.000 6.885 376 T HA -0.274 4.077 4.350 0.003 0.000 0.286 376 T C 0.482 175.174 174.700 -0.012 0.000 2.119 376 T CA 1.539 63.648 62.100 0.015 0.000 3.358 376 T CB -3.039 65.859 68.868 0.050 0.000 1.764 376 T HN 0.585 nan 8.240 nan 0.000 1.202 377 T N -1.418 113.141 114.554 0.008 0.000 2.849 377 T HA 0.697 5.049 4.350 0.003 0.000 0.276 377 T C 0.792 175.501 174.700 0.014 0.000 0.971 377 T CA -0.362 61.753 62.100 0.025 0.000 0.949 377 T CB 1.474 70.371 68.868 0.047 0.000 1.093 377 T HN 0.580 nan 8.240 nan 0.000 0.545 378 c N 0.305 118.931 118.600 0.044 0.000 2.399 378 c HA 0.899 5.471 4.570 0.003 0.000 0.348 378 c C 1.316 175.451 174.090 0.075 0.000 1.183 378 c CA -0.375 55.986 56.329 0.053 0.000 2.023 378 c CB 0.764 43.331 42.510 0.096 0.000 2.361 378 c HN 1.189 nan 8.230 nan 0.000 0.521 379 G N 0.275 109.120 108.800 0.076 0.000 2.938 379 G HA2 0.467 4.428 3.960 0.003 0.000 0.258 379 G HA3 0.467 4.428 3.960 0.003 0.000 0.258 379 G C -0.031 174.937 174.900 0.112 0.000 1.356 379 G CA -0.196 44.944 45.100 0.066 0.000 1.052 379 G HN 0.755 nan 8.290 nan 0.000 0.550 380 N N 0.018 118.743 118.700 0.041 0.000 2.714 380 N HA -0.156 4.586 4.740 0.003 0.000 0.250 380 N C 0.009 175.391 175.510 -0.213 0.000 1.117 380 N CA 1.380 54.415 53.050 -0.025 0.000 0.719 380 N CB -0.549 37.985 38.487 0.078 0.000 1.081 380 N HN 0.657 nan 8.380 nan 0.000 0.557 381 D N -3.478 116.840 120.400 -0.137 0.000 3.090 381 D HA -0.219 4.422 4.640 0.003 0.000 0.215 381 D C -0.518 175.632 176.300 -0.251 0.000 1.140 381 D CA 0.994 54.881 54.000 -0.189 0.000 0.937 381 D CB -1.473 39.202 40.800 -0.207 0.000 1.108 381 D HN 0.536 nan 8.370 nan 0.000 0.420 382 W N 0.427 121.695 121.300 -0.053 0.000 2.331 382 W HA 0.380 5.042 4.660 0.003 0.000 0.306 382 W C 1.757 178.247 176.519 -0.048 0.000 1.162 382 W CA -0.728 56.595 57.345 -0.036 0.000 1.232 382 W CB 0.954 30.337 29.460 -0.128 0.000 1.235 382 W HN -0.131 nan 8.180 nan 0.000 0.479 383 V N 2.392 122.346 119.914 0.065 0.000 2.591 383 V HA -0.121 4.001 4.120 0.003 0.000 0.249 383 V C 1.000 177.133 176.094 0.065 0.000 1.053 383 V CA 0.761 63.024 62.300 -0.062 0.000 1.068 383 V CB -0.765 30.738 31.823 -0.533 0.000 0.689 383 V HN 0.786 nan 8.190 nan 0.000 0.462 384 c N 1.518 120.187 118.600 0.115 0.000 3.896 384 c HA -0.146 4.426 4.570 0.003 0.000 0.300 384 c C 1.494 175.430 174.090 -0.255 0.000 1.322 384 c CA 0.884 57.254 56.329 0.069 0.000 2.130 384 c CB -3.139 39.377 42.510 0.010 0.000 1.363 384 c HN 0.845 nan 8.230 nan 0.000 0.642 385 E N 0.611 120.545 120.200 -0.443 0.000 2.130 385 E HA -0.205 4.146 4.350 0.003 0.000 0.196 385 E C 1.969 178.319 176.600 -0.417 0.000 0.998 385 E CA 1.794 57.578 56.400 -1.027 0.000 0.806 385 E CB -0.183 29.107 29.700 -0.683 0.000 0.738 385 E HN 0.978 nan 8.360 nan 0.000 0.459 386 H N -0.069 118.905 119.070 -0.160 0.000 2.543 386 H HA 0.053 4.611 4.556 0.003 0.000 0.286 386 H C 1.332 176.777 175.328 0.195 0.000 1.037 386 H CA 1.025 57.120 56.048 0.078 0.000 1.250 386 H CB -0.051 29.670 29.762 -0.069 0.000 1.373 386 H HN 0.103 nan 8.280 nan 0.000 0.580 387 R N -0.738 119.534 120.500 -0.379 0.000 2.290 387 R HA 0.053 4.395 4.340 0.003 0.000 0.197 387 R C -0.155 176.280 176.300 0.225 0.000 0.913 387 R CA -0.431 55.544 56.100 -0.209 0.000 1.040 387 R CB 0.264 30.266 30.300 -0.496 0.000 0.992 387 R HN 0.102 nan 8.270 nan 0.000 0.500 388 W N 2.098 123.432 121.300 0.056 0.000 2.264 388 W HA 0.093 4.755 4.660 0.003 0.000 0.331 388 W C 1.580 178.183 176.519 0.140 0.000 1.364 388 W CA -0.871 56.534 57.345 0.099 0.000 1.253 388 W CB -0.003 29.541 29.460 0.139 0.000 1.215 388 W HN 0.072 nan 8.180 nan 0.000 0.561 389 R N 1.805 122.487 120.500 0.304 0.000 2.113 389 R HA -0.266 4.075 4.340 0.003 0.000 0.244 389 R C 1.377 177.810 176.300 0.221 0.000 1.142 389 R CA 2.382 58.610 56.100 0.214 0.000 0.953 389 R CB 0.076 30.445 30.300 0.115 0.000 0.860 389 R HN 0.470 nan 8.270 nan 0.000 0.438 390 E N 0.147 120.491 120.200 0.240 0.000 2.160 390 E HA -0.146 4.206 4.350 0.003 0.000 0.195 390 E C 1.897 178.678 176.600 0.301 0.000 0.991 390 E CA 1.492 58.033 56.400 0.236 0.000 0.810 390 E CB -0.051 29.818 29.700 0.281 0.000 0.742 390 E HN 0.467 nan 8.360 nan 0.000 0.466 391 I N 0.486 121.270 120.570 0.357 0.000 2.429 391 I HA -0.133 4.038 4.170 0.003 0.000 0.247 391 I C 2.458 178.747 176.117 0.287 0.000 1.099 391 I CA 0.756 62.239 61.300 0.304 0.000 1.422 391 I CB -0.227 37.946 38.000 0.288 0.000 1.112 391 I HN 0.070 nan 8.210 nan 0.000 0.430 392 R N 1.001 121.713 120.500 0.352 0.000 2.120 392 R HA -0.131 4.211 4.340 0.003 0.000 0.234 392 R C 1.656 178.098 176.300 0.238 0.000 1.123 392 R CA 1.695 58.011 56.100 0.360 0.000 0.975 392 R CB -0.602 29.990 30.300 0.487 0.000 0.866 392 R HN 0.271 nan 8.270 nan 0.000 0.446 393 N N 0.047 118.885 118.700 0.231 0.000 2.331 393 N HA -0.019 4.722 4.740 0.003 0.000 0.180 393 N C 1.417 177.111 175.510 0.306 0.000 1.019 393 N CA 1.015 54.213 53.050 0.247 0.000 0.881 393 N CB -0.013 38.588 38.487 0.190 0.000 0.972 393 N HN 0.240 nan 8.380 nan 0.000 0.435 394 M N -0.097 119.637 119.600 0.224 0.000 2.349 394 M HA 0.059 4.541 4.480 0.003 0.000 0.266 394 M C 1.871 178.257 176.300 0.145 0.000 1.076 394 M CA 0.393 55.796 55.300 0.172 0.000 1.126 394 M CB -0.598 32.065 32.600 0.105 0.000 1.392 394 M HN -0.126 nan 8.290 nan 0.000 0.440 395 V N -0.928 119.029 119.914 0.073 0.000 2.358 395 V HA -0.276 3.846 4.120 0.003 0.000 0.246 395 V C 2.142 178.204 176.094 -0.053 0.000 1.047 395 V CA 1.499 63.737 62.300 -0.102 0.000 1.035 395 V CB -0.563 31.001 31.823 -0.432 0.000 0.658 395 V HN 0.590 nan 8.190 nan 0.000 0.452 396 W N -0.222 121.006 121.300 -0.120 0.000 2.358 396 W HA -0.260 4.402 4.660 0.003 0.000 0.303 396 W C 2.486 178.907 176.519 -0.164 0.000 1.208 396 W CA 1.911 59.184 57.345 -0.119 0.000 1.274 396 W CB -0.469 28.970 29.460 -0.035 0.000 1.138 396 W HN 0.368 nan 8.180 nan 0.000 0.515 397 F N 1.560 121.452 119.950 -0.097 0.000 2.065 397 F HA -0.261 4.268 4.527 0.003 0.000 0.298 397 F C 2.801 178.453 175.800 -0.247 0.000 1.112 397 F CA 2.822 60.666 58.000 -0.260 0.000 1.212 397 F CB -0.890 38.111 39.000 0.001 0.000 0.975 397 F HN -0.235 nan 8.300 nan 0.000 0.476 398 R N 0.404 121.000 120.500 0.160 0.000 2.091 398 R HA -0.204 4.138 4.340 0.003 0.000 0.238 398 R C 2.095 178.295 176.300 -0.167 0.000 1.136 398 R CA 2.091 58.212 56.100 0.035 0.000 0.959 398 R CB -0.540 29.752 30.300 -0.014 0.000 0.856 398 R HN 0.492 nan 8.270 nan 0.000 0.437 399 N N -0.684 117.835 118.700 -0.301 0.000 2.058 399 N HA -0.165 4.576 4.740 0.003 0.000 0.191 399 N C 1.782 177.042 175.510 -0.416 0.000 1.037 399 N CA 1.507 54.318 53.050 -0.398 0.000 0.848 399 N CB -0.037 38.079 38.487 -0.618 0.000 1.021 399 N HN -0.006 nan 8.380 nan 0.000 0.422 400 V N 1.327 120.909 119.914 -0.554 0.000 2.324 400 V HA -0.178 3.943 4.120 0.003 0.000 0.250 400 V C 2.137 178.027 176.094 -0.340 0.000 1.060 400 V CA 1.769 63.783 62.300 -0.476 0.000 1.042 400 V CB -0.575 30.880 31.823 -0.613 0.000 0.650 400 V HN 0.386 nan 8.190 nan 0.000 0.450 401 V N -1.535 118.160 119.914 -0.365 0.000 3.633 401 V HA 0.215 4.337 4.120 0.003 0.000 0.283 401 V C 0.668 176.687 176.094 -0.125 0.000 1.305 401 V CA -0.035 62.118 62.300 -0.245 0.000 1.153 401 V CB -0.568 31.077 31.823 -0.297 0.000 0.950 401 V HN 0.501 nan 8.190 nan 0.000 0.432 402 D N 1.565 121.885 120.400 -0.133 0.000 2.586 402 D HA 0.347 4.988 4.640 0.003 0.000 0.234 402 D C 1.498 177.765 176.300 -0.056 0.000 1.132 402 D CA 2.096 56.046 54.000 -0.084 0.000 0.860 402 D CB 0.302 41.041 40.800 -0.102 0.000 1.159 402 D HN 0.659 nan 8.370 nan 0.000 0.490 403 G N 3.124 111.908 108.800 -0.027 0.000 2.225 403 G HA2 -0.246 3.716 3.960 0.003 0.000 0.254 403 G HA3 -0.246 3.716 3.960 0.003 0.000 0.254 403 G C 0.150 175.050 174.900 -0.000 0.000 0.988 403 G CA 0.141 45.232 45.100 -0.015 0.000 0.625 403 G HN 0.575 nan 8.290 nan 0.000 0.527 404 E N 2.115 122.316 120.200 0.002 0.000 2.313 404 E HA 0.388 4.740 4.350 0.003 0.000 0.276 404 E C -1.961 174.674 176.600 0.058 0.000 1.031 404 E CA -1.507 54.906 56.400 0.022 0.000 0.857 404 E CB 1.402 31.109 29.700 0.011 0.000 1.040 404 E HN 0.371 nan 8.360 nan 0.000 0.408 405 P HA 0.103 nan 4.420 nan 0.000 0.277 405 P C -0.197 177.207 177.300 0.174 0.000 1.240 405 P CA -0.527 62.640 63.100 0.111 0.000 0.798 405 P CB 0.482 32.239 31.700 0.096 0.000 0.979 406 F N 1.934 121.895 119.950 0.018 0.000 2.608 406 F HA 0.330 4.859 4.527 0.003 0.000 0.380 406 F C -0.045 175.828 175.800 0.122 0.000 1.083 406 F CA 0.659 58.679 58.000 0.034 0.000 1.266 406 F CB -0.094 38.841 39.000 -0.107 0.000 1.076 406 F HN 0.571 nan 8.300 nan 0.000 0.574 407 A N 4.172 126.847 122.820 -0.241 0.000 2.581 407 A HA 0.467 4.789 4.320 0.003 0.000 0.290 407 A C -0.115 177.433 177.584 -0.060 0.000 1.119 407 A CA -0.628 51.346 52.037 -0.106 0.000 0.670 407 A CB 0.705 19.731 19.000 0.044 0.000 1.280 407 A HN 0.817 nan 8.150 nan 0.000 0.425 408 N N -0.114 118.632 118.700 0.076 0.000 2.714 408 N HA -0.158 4.584 4.740 0.003 0.000 0.252 408 N C -0.338 175.338 175.510 0.277 0.000 1.014 408 N CA 1.336 54.502 53.050 0.194 0.000 0.735 408 N CB -0.759 37.869 38.487 0.235 0.000 0.924 408 N HN 0.663 nan 8.380 nan 0.000 0.540 409 W N 0.694 122.019 121.300 0.042 0.000 2.190 409 W HA 0.359 5.020 4.660 0.003 0.000 0.330 409 W C -0.121 176.582 176.519 0.306 0.000 1.299 409 W CA -0.273 57.157 57.345 0.141 0.000 1.215 409 W CB 0.415 29.945 29.460 0.118 0.000 1.147 409 W HN 0.317 nan 8.180 nan 0.000 0.563 410 W N 7.328 128.230 121.300 -0.662 0.000 3.217 410 W HA 0.369 5.030 4.660 0.002 0.000 0.323 410 W C -1.810 174.317 176.519 -0.654 0.000 1.216 410 W CA -0.654 56.455 57.345 -0.394 0.000 1.194 410 W CB 1.058 30.435 29.460 -0.138 0.000 1.397 410 W HN 0.494 nan 8.180 nan 0.000 0.537 411 D N 1.886 121.416 120.400 -1.450 0.000 2.623 411 D HA 0.236 4.878 4.640 0.003 0.000 0.241 411 D C -0.295 175.187 176.300 -1.363 0.000 1.241 411 D CA -0.708 52.517 54.000 -1.292 0.000 0.788 411 D CB 1.319 41.893 40.800 -0.376 0.000 1.413 411 D HN 0.286 nan 8.370 nan 0.000 0.429 412 N N 0.911 119.052 118.700 -0.932 0.000 2.276 412 N HA 0.176 4.918 4.740 0.003 0.000 0.212 412 N C 1.312 176.741 175.510 -0.136 0.000 1.127 412 N CA 0.264 53.075 53.050 -0.398 0.000 0.834 412 N CB 0.328 38.767 38.487 -0.080 0.000 1.014 412 N HN 1.047 nan 8.380 nan 0.000 0.491 413 G N -1.372 107.336 108.800 -0.153 0.000 2.162 413 G HA2 -0.321 3.641 3.960 0.003 0.000 0.260 413 G HA3 -0.321 3.641 3.960 0.003 0.000 0.260 413 G C 0.331 175.216 174.900 -0.025 0.000 0.976 413 G CA 0.760 45.839 45.100 -0.036 0.000 0.655 413 G HN 0.684 nan 8.290 nan 0.000 0.533 414 S N -1.219 114.445 115.700 -0.060 0.000 3.756 414 S HA 0.394 4.866 4.470 0.003 0.000 0.183 414 S C 0.806 175.301 174.600 -0.174 0.000 1.093 414 S CA 0.587 58.746 58.200 -0.068 0.000 1.303 414 S CB 0.188 63.443 63.200 0.092 0.000 1.593 414 S HN 0.201 nan 8.310 nan 0.000 0.841 415 N N 1.362 119.935 118.700 -0.211 0.000 2.291 415 N HA 0.296 5.038 4.740 0.003 0.000 0.244 415 N C -1.127 174.253 175.510 -0.217 0.000 1.216 415 N CA 0.058 52.961 53.050 -0.245 0.000 0.879 415 N CB 1.104 39.427 38.487 -0.273 0.000 1.167 415 N HN 0.453 nan 8.380 nan 0.000 0.515 416 Q N 0.955 120.642 119.800 -0.188 0.000 2.333 416 Q HA 0.552 4.894 4.340 0.003 0.000 0.265 416 Q C -0.945 174.966 176.000 -0.149 0.000 0.989 416 Q CA -0.327 55.436 55.803 -0.067 0.000 0.842 416 Q CB 2.880 31.658 28.738 0.066 0.000 1.262 416 Q HN -0.114 nan 8.270 nan 0.000 0.451 417 V N 1.002 120.915 119.914 -0.002 0.000 3.078 417 V HA 0.941 5.062 4.120 0.003 0.000 0.311 417 V C -1.354 174.748 176.094 0.014 0.000 1.138 417 V CA -0.575 61.630 62.300 -0.159 0.000 1.007 417 V CB 2.263 33.990 31.823 -0.160 0.000 1.045 417 V HN 0.835 nan 8.190 nan 0.000 0.432 418 A N 3.281 125.958 122.820 -0.240 0.000 2.589 418 A HA 0.994 5.316 4.320 0.003 0.000 0.296 418 A C -1.517 175.869 177.584 -0.330 0.000 1.062 418 A CA -0.444 51.396 52.037 -0.328 0.000 0.686 418 A CB 1.754 20.596 19.000 -0.264 0.000 1.282 418 A HN 1.745 nan 8.150 nan 0.000 0.404 419 F N -0.846 118.773 119.950 -0.551 0.000 2.741 419 F HA 0.861 5.390 4.527 0.003 0.000 0.311 419 F C 0.008 175.586 175.800 -0.371 0.000 1.149 419 F CA -0.299 57.525 58.000 -0.295 0.000 0.930 419 F CB 0.784 39.783 39.000 -0.002 0.000 1.312 419 F HN 1.097 nan 8.300 nan 0.000 0.450 420 G N 0.390 109.298 108.800 0.180 0.000 3.013 420 G HA2 0.714 4.676 3.960 0.003 0.000 0.278 420 G HA3 0.714 4.676 3.960 0.003 0.000 0.278 420 G C -1.564 173.509 174.900 0.287 0.000 1.353 420 G CA -1.321 43.945 45.100 0.277 0.000 1.043 420 G HN 0.615 nan 8.290 nan 0.000 0.523 421 R N 0.124 120.761 120.500 0.228 0.000 2.472 421 R HA 0.466 4.807 4.340 0.003 0.000 0.294 421 R C 0.734 177.089 176.300 0.091 0.000 1.243 421 R CA 0.199 56.404 56.100 0.175 0.000 1.023 421 R CB 0.576 30.980 30.300 0.172 0.000 1.157 421 R HN 1.319 nan 8.270 nan 0.000 0.530 422 G N 3.624 112.475 108.800 0.086 0.000 2.622 422 G HA2 -0.440 3.522 3.960 0.003 0.000 0.307 422 G HA3 -0.440 3.522 3.960 0.003 0.000 0.307 422 G C 0.276 175.202 174.900 0.043 0.000 1.226 422 G CA 0.792 45.924 45.100 0.053 0.000 0.997 422 G HN 0.652 nan 8.290 nan 0.000 0.551 423 N N 0.308 119.021 118.700 0.022 0.000 2.291 423 N HA 0.251 4.993 4.740 0.003 0.000 0.244 423 N C 1.264 176.780 175.510 0.010 0.000 1.216 423 N CA 0.216 53.274 53.050 0.013 0.000 0.879 423 N CB 0.535 39.029 38.487 0.011 0.000 1.167 423 N HN 0.671 nan 8.380 nan 0.000 0.515 424 R N -0.861 119.635 120.500 -0.006 0.000 2.404 424 R HA 0.392 4.734 4.340 0.003 0.000 0.237 424 R C 0.060 176.314 176.300 -0.077 0.000 0.907 424 R CA 0.293 56.376 56.100 -0.029 0.000 1.063 424 R CB 1.070 31.329 30.300 -0.067 0.000 1.134 424 R HN 0.237 nan 8.270 nan 0.000 0.529 425 G N 0.277 109.040 108.800 -0.062 0.000 2.632 425 G HA2 0.473 4.435 3.960 0.003 0.000 0.292 425 G HA3 0.473 4.435 3.960 0.003 0.000 0.292 425 G C -2.116 172.914 174.900 0.217 0.000 1.465 425 G CA -0.450 44.610 45.100 -0.067 0.000 0.824 425 G HN 0.018 nan 8.290 nan 0.000 0.509 426 F N 0.568 120.592 119.950 0.124 0.000 2.628 426 F HA 0.811 5.340 4.527 0.003 0.000 0.309 426 F C -1.310 174.448 175.800 -0.070 0.000 1.108 426 F CA -1.005 56.991 58.000 -0.007 0.000 0.971 426 F CB 2.041 40.976 39.000 -0.107 0.000 1.279 426 F HN 0.544 nan 8.300 nan 0.000 0.441 427 I N 5.565 125.592 120.570 -0.905 0.000 2.686 427 I HA 0.736 4.908 4.170 0.003 0.000 0.295 427 I C -1.798 173.627 176.117 -1.153 0.000 1.114 427 I CA -0.745 60.020 61.300 -0.892 0.000 1.038 427 I CB 1.936 39.395 38.000 -0.902 0.000 1.238 427 I HN 0.404 nan 8.210 nan 0.000 0.420 428 V N 6.698 126.054 119.914 -0.929 0.000 2.680 428 V HA 0.570 4.691 4.120 0.003 0.000 0.309 428 V C -0.979 174.748 176.094 -0.611 0.000 1.052 428 V CA -0.576 61.289 62.300 -0.726 0.000 0.908 428 V CB 1.774 33.145 31.823 -0.753 0.000 1.001 428 V HN 0.499 nan 8.190 nan 0.000 0.431 429 F N 2.062 121.936 119.950 -0.128 0.000 2.551 429 F HA 0.600 5.128 4.527 0.002 0.000 0.316 429 F C 0.035 175.812 175.800 -0.038 0.000 1.089 429 F CA -0.631 57.344 58.000 -0.041 0.000 0.915 429 F CB 2.154 41.100 39.000 -0.090 0.000 1.186 429 F HN 0.488 nan 8.300 nan 0.000 0.456 430 N N 1.732 120.524 118.700 0.153 0.000 2.617 430 N HA 0.198 4.940 4.740 0.003 0.000 0.263 430 N C -0.933 174.555 175.510 -0.036 0.000 1.074 430 N CA -0.237 52.827 53.050 0.023 0.000 0.841 430 N CB 0.532 39.022 38.487 0.006 0.000 1.221 430 N HN 0.548 nan 8.380 nan 0.000 0.529 431 N N 1.771 120.400 118.700 -0.118 0.000 2.234 431 N HA 0.164 4.906 4.740 0.003 0.000 0.227 431 N C -0.980 174.377 175.510 -0.255 0.000 1.151 431 N CA -0.131 52.825 53.050 -0.158 0.000 0.865 431 N CB 0.352 38.732 38.487 -0.178 0.000 1.066 431 N HN 0.502 nan 8.380 nan 0.000 0.515 432 D N -0.419 119.739 120.400 -0.403 0.000 2.340 432 D HA 0.136 4.777 4.640 0.003 0.000 0.251 432 D C -0.159 175.826 176.300 -0.526 0.000 1.080 432 D CA -0.136 53.443 54.000 -0.703 0.000 0.971 432 D CB 0.938 40.854 40.800 -1.473 0.000 1.137 432 D HN 0.082 nan 8.370 nan 0.000 0.475 433 D N 0.943 121.104 120.400 -0.399 0.000 2.413 433 D HA 0.123 4.765 4.640 0.003 0.000 0.237 433 D C -0.047 176.387 176.300 0.224 0.000 1.171 433 D CA 0.036 54.033 54.000 -0.004 0.000 0.839 433 D CB -0.102 40.786 40.800 0.147 0.000 0.950 433 D HN 0.319 nan 8.370 nan 0.000 0.499 434 W N -0.728 120.592 121.300 0.035 0.000 2.988 434 W HA 0.413 5.074 4.660 0.003 0.000 0.355 434 W C -0.545 176.005 176.519 0.051 0.000 1.233 434 W CA -1.356 56.012 57.345 0.039 0.000 1.176 434 W CB 0.199 29.681 29.460 0.038 0.000 1.477 434 W HN -0.378 nan 8.180 nan 0.000 0.582 435 Q N 1.904 121.904 119.800 0.333 0.000 2.361 435 Q HA 0.352 4.694 4.340 0.003 0.000 0.276 435 Q C -1.175 174.965 176.000 0.234 0.000 1.022 435 Q CA -0.007 55.922 55.803 0.211 0.000 0.898 435 Q CB 0.847 29.694 28.738 0.182 0.000 1.246 435 Q HN 0.664 nan 8.270 nan 0.000 0.410 436 L N 2.875 124.183 121.223 0.143 0.000 2.305 436 L HA 0.615 4.957 4.340 0.003 0.000 0.284 436 L C -1.206 175.742 176.870 0.129 0.000 1.013 436 L CA -0.128 54.806 54.840 0.157 0.000 0.819 436 L CB 1.496 43.626 42.059 0.117 0.000 1.227 436 L HN 0.640 nan 8.230 nan 0.000 0.417 437 S N 3.113 118.890 115.700 0.129 0.000 2.571 437 S HA 0.663 5.134 4.470 0.003 0.000 0.238 437 S C -1.290 173.343 174.600 0.056 0.000 1.153 437 S CA -0.330 57.919 58.200 0.083 0.000 1.141 437 S CB 0.885 64.131 63.200 0.077 0.000 1.133 437 S HN 0.709 nan 8.310 nan 0.000 0.464 438 S N 1.900 117.606 115.700 0.009 0.000 2.579 438 S HA 0.569 5.041 4.470 0.003 0.000 0.272 438 S C -0.996 173.560 174.600 -0.074 0.000 1.141 438 S CA -0.710 57.453 58.200 -0.061 0.000 0.843 438 S CB 2.064 65.139 63.200 -0.209 0.000 1.122 438 S HN 0.532 nan 8.310 nan 0.000 0.468 439 T N 2.729 117.225 114.554 -0.096 0.000 2.753 439 T HA 0.535 4.887 4.350 0.003 0.000 0.297 439 T C -0.489 174.127 174.700 -0.140 0.000 0.981 439 T CA -0.225 61.816 62.100 -0.099 0.000 0.956 439 T CB -0.303 68.517 68.868 -0.080 0.000 0.936 439 T HN 0.295 nan 8.240 nan 0.000 0.463 440 L N 2.600 123.759 121.223 -0.106 0.000 2.330 440 L HA 0.582 4.923 4.340 0.003 0.000 0.271 440 L C 0.192 176.944 176.870 -0.198 0.000 1.013 440 L CA -1.344 53.384 54.840 -0.186 0.000 0.816 440 L CB 1.534 43.469 42.059 -0.206 0.000 1.287 440 L HN 0.374 nan 8.230 nan 0.000 0.435 441 Q N 0.619 120.300 119.800 -0.199 0.000 2.307 441 Q HA 0.131 4.472 4.340 0.003 0.000 0.259 441 Q C 0.615 176.323 176.000 -0.488 0.000 0.998 441 Q CA 0.059 55.723 55.803 -0.231 0.000 0.923 441 Q CB 1.307 29.989 28.738 -0.093 0.000 1.196 441 Q HN 0.716 nan 8.270 nan 0.000 0.416 442 T N 0.415 114.567 114.554 -0.670 0.000 3.051 442 T HA 0.230 4.582 4.350 0.003 0.000 0.255 442 T C 1.323 175.757 174.700 -0.444 0.000 1.085 442 T CA 0.456 61.883 62.100 -1.122 0.000 1.109 442 T CB -0.124 68.190 68.868 -0.922 0.000 0.921 442 T HN 1.030 nan 8.240 nan 0.000 0.488 443 G N 0.946 109.598 108.800 -0.248 0.000 2.184 443 G HA2 -0.176 3.786 3.960 0.003 0.000 0.264 443 G HA3 -0.176 3.786 3.960 0.003 0.000 0.264 443 G C -0.229 174.617 174.900 -0.091 0.000 0.975 443 G CA 0.266 45.303 45.100 -0.103 0.000 0.642 443 G HN 0.573 nan 8.290 nan 0.000 0.536 444 L N 1.927 123.056 121.223 -0.156 0.000 2.360 444 L HA 0.621 4.963 4.340 0.003 0.000 0.271 444 L C -1.358 175.481 176.870 -0.052 0.000 1.057 444 L CA -2.387 52.385 54.840 -0.113 0.000 0.803 444 L CB 0.898 42.797 42.059 -0.268 0.000 1.207 444 L HN -0.051 nan 8.230 nan 0.000 0.445 445 P HA 0.131 nan 4.420 nan 0.000 0.272 445 P C -0.150 177.202 177.300 0.087 0.000 1.223 445 P CA -0.445 62.685 63.100 0.050 0.000 0.784 445 P CB 0.497 32.235 31.700 0.063 0.000 0.923 446 G N 0.435 109.242 108.800 0.012 0.000 2.484 446 G HA2 0.418 4.380 3.960 0.003 0.000 0.235 446 G HA3 0.418 4.380 3.960 0.003 0.000 0.235 446 G C 0.303 175.211 174.900 0.013 0.000 1.282 446 G CA 0.517 45.600 45.100 -0.028 0.000 0.857 446 G HN 0.851 nan 8.290 nan 0.000 0.571 447 G N -0.571 108.218 108.800 -0.018 0.000 2.359 447 G HA2 0.445 4.406 3.960 0.003 0.000 0.293 447 G HA3 0.445 4.406 3.960 0.003 0.000 0.293 447 G C -0.789 174.112 174.900 0.002 0.000 1.300 447 G CA -0.362 44.714 45.100 -0.040 0.000 0.888 447 G HN 0.857 nan 8.290 nan 0.000 0.541 448 T N 1.017 115.526 114.554 -0.075 0.000 2.758 448 T HA 0.635 4.986 4.350 0.003 0.000 0.285 448 T C -1.193 173.415 174.700 -0.153 0.000 0.981 448 T CA 0.045 62.160 62.100 0.025 0.000 0.965 448 T CB 0.743 69.642 68.868 0.053 0.000 0.927 448 T HN 0.388 nan 8.240 nan 0.000 0.448 449 Y N 0.625 120.909 120.300 -0.027 0.000 2.409 449 Y HA 0.438 4.990 4.550 0.003 0.000 0.339 449 Y C 0.528 176.402 175.900 -0.044 0.000 1.033 449 Y CA -1.236 56.838 58.100 -0.043 0.000 1.094 449 Y CB 0.931 39.366 38.460 -0.041 0.000 1.210 449 Y HN 0.582 nan 8.280 nan 0.000 0.456 450 c N 2.198 120.842 118.600 0.073 0.000 2.452 450 c HA 0.181 4.753 4.570 0.003 0.000 0.379 450 c C 0.352 174.457 174.090 0.024 0.000 1.275 450 c CA -0.725 55.616 56.329 0.021 0.000 2.056 450 c CB -0.321 42.176 42.510 -0.022 0.000 2.506 450 c HN 0.781 nan 8.230 nan 0.000 0.560 451 D N 1.489 121.897 120.400 0.013 0.000 2.343 451 D HA 0.184 4.826 4.640 0.003 0.000 0.255 451 D C 0.976 177.261 176.300 -0.024 0.000 1.187 451 D CA -0.326 53.674 54.000 -0.001 0.000 0.875 451 D CB 1.009 41.795 40.800 -0.022 0.000 1.136 451 D HN 0.428 nan 8.370 nan 0.000 0.469 452 V N 2.546 122.458 119.914 -0.003 0.000 3.573 452 V HA 0.015 4.137 4.120 0.003 0.000 0.270 452 V C 1.505 177.587 176.094 -0.021 0.000 1.221 452 V CA 0.309 62.624 62.300 0.025 0.000 1.163 452 V CB -0.623 31.293 31.823 0.156 0.000 0.847 452 V HN 0.524 nan 8.190 nan 0.000 0.468 453 I N 2.169 122.661 120.570 -0.130 0.000 2.494 453 I HA -0.020 4.152 4.170 0.003 0.000 0.250 453 I C 2.683 178.691 176.117 -0.183 0.000 1.112 453 I CA 1.927 63.072 61.300 -0.258 0.000 1.438 453 I CB -0.874 36.727 38.000 -0.664 0.000 1.111 453 I HN 0.600 nan 8.210 nan 0.000 0.431 454 S N -0.413 115.197 115.700 -0.150 0.000 2.478 454 S HA 0.306 4.778 4.470 0.003 0.000 0.222 454 S C 1.032 175.598 174.600 -0.058 0.000 1.008 454 S CA 0.380 58.520 58.200 -0.100 0.000 0.928 454 S CB 0.202 63.349 63.200 -0.089 0.000 0.781 454 S HN 0.406 nan 8.310 nan 0.000 0.518 455 G N -0.309 108.463 108.800 -0.047 0.000 2.753 455 G HA2 0.547 4.509 3.960 0.003 0.000 0.303 455 G HA3 0.547 4.509 3.960 0.003 0.000 0.303 455 G C -2.241 172.645 174.900 -0.023 0.000 1.242 455 G CA -0.585 44.497 45.100 -0.030 0.000 0.810 455 G HN 0.186 nan 8.290 nan 0.000 0.515 456 D N -0.533 119.851 120.400 -0.027 0.000 2.559 456 D HA 0.330 4.972 4.640 0.003 0.000 0.250 456 D C -1.007 175.267 176.300 -0.043 0.000 1.135 456 D CA -0.559 53.419 54.000 -0.037 0.000 0.955 456 D CB 2.819 43.592 40.800 -0.044 0.000 1.442 456 D HN 0.348 nan 8.370 nan 0.000 0.471 457 K N 1.512 121.878 120.400 -0.056 0.000 2.264 457 K HA 0.345 4.666 4.320 0.003 0.000 0.277 457 K C -0.733 175.835 176.600 -0.054 0.000 1.067 457 K CA -0.513 55.743 56.287 -0.053 0.000 0.900 457 K CB 0.592 33.059 32.500 -0.056 0.000 1.124 457 K HN 0.257 nan 8.250 nan 0.000 0.469 458 V N 2.376 122.263 119.914 -0.044 0.000 2.328 458 V HA 0.594 4.716 4.120 0.003 0.000 0.278 458 V C 0.800 176.874 176.094 -0.034 0.000 1.021 458 V CA 0.165 62.441 62.300 -0.040 0.000 0.838 458 V CB 0.230 32.033 31.823 -0.032 0.000 0.999 458 V HN 1.053 nan 8.190 nan 0.000 0.447 459 G N 6.039 114.819 108.800 -0.033 0.000 3.181 459 G HA2 -0.398 3.564 3.960 0.003 0.000 0.322 459 G HA3 -0.398 3.564 3.960 0.003 0.000 0.322 459 G C 0.371 175.253 174.900 -0.031 0.000 1.246 459 G CA 1.177 46.260 45.100 -0.028 0.000 0.989 459 G HN 1.951 nan 8.290 nan 0.000 0.607 460 N N -0.779 117.903 118.700 -0.031 0.000 2.517 460 N HA 0.548 5.290 4.740 0.003 0.000 0.285 460 N C -0.374 175.114 175.510 -0.037 0.000 1.528 460 N CA 0.702 53.731 53.050 -0.036 0.000 0.892 460 N CB 1.437 39.904 38.487 -0.033 0.000 1.356 460 N HN 0.715 nan 8.380 nan 0.000 0.495 461 S N -0.444 115.235 115.700 -0.036 0.000 2.579 461 S HA 0.615 5.087 4.470 0.003 0.000 0.272 461 S C -1.323 173.256 174.600 -0.034 0.000 1.141 461 S CA -0.550 57.629 58.200 -0.034 0.000 0.843 461 S CB 1.035 64.218 63.200 -0.029 0.000 1.122 461 S HN 0.328 nan 8.310 nan 0.000 0.468 462 c N 2.079 120.661 118.600 -0.031 0.000 2.376 462 c HA 0.599 5.171 4.570 0.003 0.000 0.335 462 c C 1.965 176.039 174.090 -0.027 0.000 1.229 462 c CA -0.210 56.102 56.329 -0.029 0.000 1.867 462 c CB 0.701 43.197 42.510 -0.023 0.000 2.319 462 c HN 1.014 nan 8.230 nan 0.000 0.515 463 T N -0.971 113.567 114.554 -0.027 0.000 3.081 463 T HA 0.313 4.664 4.350 0.003 0.000 0.250 463 T C 0.811 175.496 174.700 -0.025 0.000 1.100 463 T CA 0.636 62.721 62.100 -0.024 0.000 1.038 463 T CB 0.171 69.025 68.868 -0.023 0.000 0.962 463 T HN 0.863 nan 8.240 nan 0.000 0.516 464 G N 0.912 109.696 108.800 -0.027 0.000 3.264 464 G HA2 0.657 4.618 3.960 0.003 0.000 0.168 464 G HA3 0.657 4.618 3.960 0.003 0.000 0.168 464 G C -0.720 174.164 174.900 -0.027 0.000 1.145 464 G CA -1.246 43.836 45.100 -0.030 0.000 0.855 464 G HN 0.396 nan 8.290 nan 0.000 0.629 465 I N 1.034 121.587 120.570 -0.029 0.000 2.692 465 I HA 0.167 4.338 4.170 0.003 0.000 0.284 465 I C 0.024 176.135 176.117 -0.011 0.000 1.159 465 I CA 0.498 61.784 61.300 -0.022 0.000 1.423 465 I CB 0.790 38.776 38.000 -0.023 0.000 1.380 465 I HN 0.184 nan 8.210 nan 0.000 0.580 466 K N 4.859 125.254 120.400 -0.009 0.000 2.259 466 K HA 0.679 5.001 4.320 0.003 0.000 0.252 466 K C -1.365 175.237 176.600 0.004 0.000 0.936 466 K CA -0.748 55.544 56.287 0.008 0.000 0.810 466 K CB 2.591 35.093 32.500 0.003 0.000 1.143 466 K HN 0.242 nan 8.250 nan 0.000 0.427 467 V N 3.107 123.040 119.914 0.032 0.000 2.444 467 V HA 0.179 4.301 4.120 0.003 0.000 0.294 467 V C -1.330 174.795 176.094 0.053 0.000 1.022 467 V CA -0.911 61.369 62.300 -0.033 0.000 0.850 467 V CB 0.990 32.757 31.823 -0.094 0.000 0.992 467 V HN 0.655 nan 8.190 nan 0.000 0.426 468 Y N 5.632 125.875 120.300 -0.097 0.000 2.367 468 Y HA 0.634 5.186 4.550 0.003 0.000 0.342 468 Y C -0.369 175.484 175.900 -0.079 0.000 0.979 468 Y CA -0.611 57.457 58.100 -0.053 0.000 1.161 468 Y CB 1.400 39.818 38.460 -0.071 0.000 1.155 468 Y HN 0.397 nan 8.280 nan 0.000 0.503 469 V N 7.242 126.760 119.914 -0.660 0.000 2.394 469 V HA 0.307 4.429 4.120 0.003 0.000 0.282 469 V C 0.092 175.691 176.094 -0.826 0.000 1.031 469 V CA -0.549 61.399 62.300 -0.587 0.000 0.881 469 V CB 1.176 32.848 31.823 -0.251 0.000 0.982 469 V HN 0.953 nan 8.190 nan 0.000 0.451 470 S N 3.755 119.080 115.700 -0.624 0.000 2.617 470 S HA 0.115 4.586 4.470 0.003 0.000 0.259 470 S C 1.346 175.826 174.600 -0.200 0.000 1.301 470 S CA 0.102 58.075 58.200 -0.378 0.000 0.984 470 S CB 0.886 63.983 63.200 -0.171 0.000 0.954 470 S HN 0.654 nan 8.310 nan 0.000 0.572 471 S N 0.850 116.496 115.700 -0.090 0.000 2.419 471 S HA -0.132 4.340 4.470 0.003 0.000 0.235 471 S C 0.977 175.543 174.600 -0.056 0.000 1.019 471 S CA 1.544 59.714 58.200 -0.050 0.000 0.982 471 S CB -0.815 62.378 63.200 -0.013 0.000 0.789 471 S HN 0.958 nan 8.310 nan 0.000 0.490 472 D N -0.520 119.838 120.400 -0.069 0.000 2.336 472 D HA 0.405 5.046 4.640 0.003 0.000 0.228 472 D C 1.175 177.419 176.300 -0.092 0.000 1.120 472 D CA 0.428 54.390 54.000 -0.064 0.000 0.839 472 D CB -0.250 40.520 40.800 -0.049 0.000 0.932 472 D HN 0.255 nan 8.370 nan 0.000 0.509 473 G N 0.440 109.165 108.800 -0.125 0.000 2.205 473 G HA2 -0.339 3.623 3.960 0.003 0.000 0.261 473 G HA3 -0.339 3.623 3.960 0.003 0.000 0.261 473 G C 0.652 175.418 174.900 -0.224 0.000 0.980 473 G CA 0.662 45.662 45.100 -0.167 0.000 0.632 473 G HN 0.747 nan 8.290 nan 0.000 0.533 474 T N -1.396 113.040 114.554 -0.197 0.000 2.882 474 T HA 0.846 5.197 4.350 0.003 0.000 0.287 474 T C 0.109 174.652 174.700 -0.260 0.000 1.014 474 T CA 0.715 62.691 62.100 -0.207 0.000 1.049 474 T CB 2.172 70.954 68.868 -0.143 0.000 1.001 474 T HN 2.012 nan 8.240 nan 0.000 0.525 475 A N 1.113 123.772 122.820 -0.267 0.000 2.612 475 A HA 0.622 4.943 4.320 0.003 0.000 0.293 475 A C -0.980 176.345 177.584 -0.432 0.000 1.075 475 A CA -0.993 50.807 52.037 -0.395 0.000 0.680 475 A CB 1.582 20.247 19.000 -0.559 0.000 1.279 475 A HN 0.958 nan 8.150 nan 0.000 0.411 476 Q N 0.480 119.993 119.800 -0.477 0.000 2.256 476 Q HA 0.678 5.020 4.340 0.003 0.000 0.257 476 Q C -1.938 173.704 176.000 -0.598 0.000 0.936 476 Q CA -0.314 55.276 55.803 -0.356 0.000 0.903 476 Q CB 0.779 29.407 28.738 -0.182 0.000 1.263 476 Q HN 0.535 nan 8.270 nan 0.000 0.440 477 F N 1.325 121.217 119.950 -0.096 0.000 2.493 477 F HA 0.329 4.857 4.527 0.002 0.000 0.329 477 F C 0.042 175.809 175.800 -0.055 0.000 1.126 477 F CA -0.652 57.303 58.000 -0.075 0.000 0.937 477 F CB 2.339 41.286 39.000 -0.088 0.000 1.146 477 F HN 0.349 nan 8.300 nan 0.000 0.442 478 S N 5.445 121.203 115.700 0.097 0.000 2.669 478 S HA 0.731 5.202 4.470 0.003 0.000 0.315 478 S C -0.926 173.716 174.600 0.071 0.000 1.106 478 S CA -0.364 57.876 58.200 0.067 0.000 1.107 478 S CB -0.049 63.166 63.200 0.026 0.000 0.990 478 S HN 0.522 nan 8.310 nan 0.000 0.471 479 I N 3.544 124.159 120.570 0.076 0.000 2.439 479 I HA 0.315 4.486 4.170 0.003 0.000 0.285 479 I C 0.193 176.341 176.117 0.051 0.000 1.021 479 I CA -0.619 60.715 61.300 0.057 0.000 1.091 479 I CB 2.057 40.090 38.000 0.055 0.000 1.242 479 I HN 0.512 nan 8.210 nan 0.000 0.439 480 S N 4.527 120.252 115.700 0.042 0.000 2.584 480 S HA 0.123 4.594 4.470 0.003 0.000 0.273 480 S C 1.415 176.034 174.600 0.031 0.000 1.311 480 S CA -0.656 57.571 58.200 0.044 0.000 1.034 480 S CB 0.630 63.854 63.200 0.040 0.000 0.939 480 S HN 0.774 nan 8.310 nan 0.000 0.513 481 N N 2.360 121.077 118.700 0.028 0.000 2.520 481 N HA -0.108 4.634 4.740 0.003 0.000 0.185 481 N C 1.004 176.525 175.510 0.018 0.000 1.068 481 N CA 1.084 54.136 53.050 0.004 0.000 0.911 481 N CB -0.301 38.187 38.487 0.001 0.000 0.961 481 N HN 0.526 nan 8.380 nan 0.000 0.446 482 S N -1.153 114.564 115.700 0.029 0.000 2.582 482 S HA 0.518 4.990 4.470 0.003 0.000 0.234 482 S C 0.665 175.279 174.600 0.024 0.000 0.961 482 S CA -0.629 57.587 58.200 0.027 0.000 0.953 482 S CB 0.026 63.243 63.200 0.029 0.000 0.800 482 S HN 0.478 nan 8.310 nan 0.000 0.471 483 A N 1.483 124.318 122.820 0.026 0.000 2.445 483 A HA 0.332 4.653 4.320 0.003 0.000 0.242 483 A C 1.225 178.824 177.584 0.026 0.000 1.075 483 A CA -0.214 51.836 52.037 0.021 0.000 0.777 483 A CB 0.108 19.120 19.000 0.020 0.000 1.013 483 A HN 0.527 nan 8.150 nan 0.000 0.493 484 E N 0.394 120.601 120.200 0.013 0.000 2.077 484 E HA -0.162 4.190 4.350 0.003 0.000 0.193 484 E C -0.541 176.085 176.600 0.043 0.000 0.989 484 E CA 1.249 57.658 56.400 0.015 0.000 0.800 484 E CB 0.112 29.807 29.700 -0.009 0.000 0.746 484 E HN 0.694 nan 8.360 nan 0.000 0.452 485 D N 0.551 120.970 120.400 0.031 0.000 2.454 485 D HA 0.126 4.767 4.640 0.003 0.000 0.247 485 D C -2.204 174.152 176.300 0.092 0.000 1.129 485 D CA -1.508 52.541 54.000 0.080 0.000 0.877 485 D CB 1.622 42.372 40.800 -0.083 0.000 1.082 485 D HN 0.146 nan 8.370 nan 0.000 0.537 486 P HA 0.043 nan 4.420 nan 0.000 0.269 486 P C -0.699 176.771 177.300 0.283 0.000 1.601 486 P CA -0.048 63.164 63.100 0.187 0.000 0.831 486 P CB -0.773 31.013 31.700 0.143 0.000 1.688 487 F N -1.652 118.246 119.950 -0.088 0.000 2.654 487 F HA 0.652 5.181 4.527 0.002 0.000 0.308 487 F C -1.617 174.034 175.800 -0.248 0.000 1.108 487 F CA -2.232 55.611 58.000 -0.262 0.000 0.957 487 F CB 0.684 39.396 39.000 -0.480 0.000 1.309 487 F HN -0.320 nan 8.300 nan 0.000 0.446 488 I N 2.103 122.478 120.570 -0.326 0.000 2.608 488 I HA 0.840 5.011 4.170 0.003 0.000 0.295 488 I C -0.826 175.123 176.117 -0.279 0.000 1.049 488 I CA -1.225 59.913 61.300 -0.269 0.000 1.063 488 I CB 2.147 40.134 38.000 -0.021 0.000 1.248 488 I HN 1.038 nan 8.210 nan 0.000 0.424 489 A N 6.958 129.678 122.820 -0.167 0.000 2.427 489 A HA 0.887 5.209 4.320 0.003 0.000 0.298 489 A C -1.012 176.655 177.584 0.139 0.000 1.036 489 A CA -0.463 51.539 52.037 -0.058 0.000 0.701 489 A CB 1.477 20.378 19.000 -0.165 0.000 1.250 489 A HN 0.698 nan 8.150 nan 0.000 0.412 490 I N -0.186 120.539 120.570 0.258 0.000 2.865 490 I HA 0.949 5.120 4.170 0.003 0.000 0.302 490 I C -0.697 175.550 176.117 0.217 0.000 1.140 490 I CA -0.998 60.398 61.300 0.160 0.000 1.021 490 I CB 2.458 40.484 38.000 0.043 0.000 1.233 490 I HN 0.969 nan 8.210 nan 0.000 0.427 491 H N 2.203 121.382 119.070 0.181 0.000 2.990 491 H HA 0.720 5.278 4.556 0.003 0.000 0.336 491 H C 0.385 175.839 175.328 0.211 0.000 1.306 491 H CA -0.376 55.699 56.048 0.045 0.000 1.118 491 H CB 1.201 30.844 29.762 -0.199 0.000 1.856 491 H HN 0.679 nan 8.280 nan 0.000 0.538 492 A N 0.278 123.285 122.820 0.311 0.000 1.958 492 A HA -0.252 4.069 4.320 0.003 0.000 0.221 492 A C 1.523 179.251 177.584 0.239 0.000 1.178 492 A CA 2.166 54.365 52.037 0.269 0.000 0.642 492 A CB -0.882 18.205 19.000 0.144 0.000 0.816 492 A HN 0.820 nan 8.150 nan 0.000 0.453 493 E N -0.232 120.209 120.200 0.402 0.000 2.489 493 E HA -0.010 4.341 4.350 0.003 0.000 0.193 493 E C 1.411 178.107 176.600 0.161 0.000 1.057 493 E CA 0.612 57.213 56.400 0.336 0.000 0.866 493 E CB 0.002 30.013 29.700 0.519 0.000 0.916 493 E HN 0.771 nan 8.360 nan 0.000 0.500 494 S N 0.260 115.923 115.700 -0.062 0.000 2.557 494 S HA 0.109 4.581 4.470 0.003 0.000 0.223 494 S C 0.578 175.127 174.600 -0.085 0.000 0.969 494 S CA -0.440 57.677 58.200 -0.138 0.000 0.927 494 S CB 0.117 63.122 63.200 -0.326 0.000 0.806 494 S HN -0.027 nan 8.310 nan 0.000 0.489 495 K N 1.345 121.664 120.400 -0.135 0.000 2.298 495 K HA 0.267 4.589 4.320 0.003 0.000 0.280 495 K C -0.363 176.085 176.600 -0.253 0.000 1.032 495 K CA -0.614 55.412 56.287 -0.435 0.000 0.958 495 K CB 0.351 32.477 32.500 -0.623 0.000 0.978 495 K HN 0.110 nan 8.250 nan 0.000 0.472 496 L N 0.000 121.071 121.223 -0.253 0.000 2.949 496 L HA 0.000 4.342 4.340 0.003 0.000 0.249 496 L CA 0.000 54.753 54.840 -0.145 0.000 0.813 496 L CB 0.000 41.992 42.059 -0.111 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502