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 1pif_1_A DATA FIRST_RESID 2 DATA SEQUENCE YAPQTQSGRT SIVHLFEWRW VDIALEcERY LGPKGFGGVQ VSPPNENVVV 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 ISSSEYFGNG DATA SEQUENCE RVTEFKYGAK LGTVVRKWSG EKMSYLKNWG EGWGFMPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGSS ILTFWDARLY KVAVGFMLAH PYGFTRVMSS YRWARNFVNG DATA SEQUENCE EDVNDWIGPP NNNGVIKEVT INADTTcGND WVcEHRWREI RNMVWFRNVV DATA SEQUENCE DGQPFANWWD NGSNQVAFGR GNRGFIVFNN DDWQLSSTLQ TGLPGGTYcN DATA SEQUENCE VISGDKVGNS cTGIKVYVSS DGTAQFSISN SAQDPFIAIH 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 0.000 175.986 175.900 0.143 0.000 1.272 2 Y CA 0.000 58.230 58.100 0.218 0.000 1.940 2 Y CB 0.000 38.504 38.460 0.072 0.000 1.050 3 A N 3.809 126.716 122.820 0.145 0.000 2.409 3 A HA 0.406 4.726 4.320 -0.001 0.000 0.267 3 A C -1.390 175.884 177.584 -0.516 0.000 1.127 3 A CA -0.976 50.969 52.037 -0.153 0.000 0.795 3 A CB 0.144 19.113 19.000 -0.051 0.000 1.061 3 A HN 0.109 nan 8.150 nan 0.000 0.502 4 P HA -0.160 nan 4.420 nan 0.000 0.222 4 P C -0.073 176.958 177.300 -0.447 0.000 1.147 4 P CA 0.803 62.956 63.100 -1.579 0.000 0.790 4 P CB 0.143 30.764 31.700 -1.798 0.000 0.780 5 Q N -1.055 118.618 119.800 -0.211 0.000 2.460 5 Q HA -0.124 4.216 4.340 -0.001 0.000 0.248 5 Q C 0.331 176.423 176.000 0.154 0.000 0.847 5 Q CA 1.406 57.245 55.803 0.060 0.000 1.214 5 Q CB -3.246 25.566 28.738 0.124 0.000 1.523 5 Q HN 0.502 nan 8.270 nan 0.000 0.602 6 T N -2.664 111.919 114.554 0.048 0.000 2.813 6 T HA 0.316 4.666 4.350 -0.001 0.000 0.297 6 T C 0.506 175.233 174.700 0.044 0.000 1.036 6 T CA -0.516 61.638 62.100 0.090 0.000 1.044 6 T CB 1.529 70.458 68.868 0.102 0.000 0.993 6 T HN 0.264 nan 8.240 nan 0.000 0.535 7 Q N 0.992 120.803 119.800 0.020 0.000 2.300 7 Q HA 0.140 4.480 4.340 -0.001 0.000 0.280 7 Q C 0.272 176.264 176.000 -0.013 0.000 1.033 7 Q CA -0.220 55.577 55.803 -0.010 0.000 0.903 7 Q CB 0.376 29.101 28.738 -0.023 0.000 1.195 7 Q HN 0.823 nan 8.270 nan 0.000 0.386 8 S N 2.793 118.482 115.700 -0.018 0.000 2.702 8 S HA 0.106 4.576 4.470 -0.001 0.000 0.314 8 S C 1.042 175.609 174.600 -0.055 0.000 1.244 8 S CA 1.274 59.456 58.200 -0.031 0.000 1.058 8 S CB -0.492 62.691 63.200 -0.027 0.000 0.783 8 S HN 1.041 nan 8.310 nan 0.000 0.503 9 G N 4.996 113.753 108.800 -0.073 0.000 2.258 9 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.233 9 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.233 9 G C 0.070 174.877 174.900 -0.155 0.000 1.006 9 G CA 0.010 45.035 45.100 -0.126 0.000 0.620 9 G HN 0.771 nan 8.290 nan 0.000 0.511 10 R N 1.050 121.494 120.500 -0.095 0.000 2.265 10 R HA 0.507 4.847 4.340 -0.001 0.000 0.314 10 R C 1.163 177.442 176.300 -0.036 0.000 1.053 10 R CA 0.550 56.599 56.100 -0.086 0.000 0.931 10 R CB 0.790 31.080 30.300 -0.017 0.000 1.024 10 R HN 0.368 nan 8.270 nan 0.000 0.457 11 T N -2.513 111.973 114.554 -0.113 0.000 3.084 11 T HA 0.229 4.578 4.350 -0.001 0.000 0.270 11 T C 0.324 174.755 174.700 -0.448 0.000 1.008 11 T CA -0.291 61.718 62.100 -0.151 0.000 0.900 11 T CB 0.460 69.208 68.868 -0.200 0.000 1.084 11 T HN 0.299 nan 8.240 nan 0.000 0.538 12 S N 1.126 116.652 115.700 -0.289 0.000 2.651 12 S HA 0.827 5.296 4.470 -0.001 0.000 0.279 12 S C -1.004 173.590 174.600 -0.010 0.000 1.148 12 S CA -1.073 56.910 58.200 -0.362 0.000 0.837 12 S CB 1.811 64.851 63.200 -0.267 0.000 1.138 12 S HN 0.605 nan 8.310 nan 0.000 0.478 13 I N -1.524 119.065 120.570 0.032 0.000 2.828 13 I HA 0.896 5.065 4.170 -0.001 0.000 0.302 13 I C -1.403 174.808 176.117 0.157 0.000 1.101 13 I CA -1.171 60.232 61.300 0.172 0.000 1.031 13 I CB 1.861 39.952 38.000 0.153 0.000 1.231 13 I HN 0.333 nan 8.210 nan 0.000 0.427 14 V N 2.638 122.648 119.914 0.160 0.000 2.628 14 V HA 0.346 4.465 4.120 -0.001 0.000 0.306 14 V C -0.347 175.785 176.094 0.064 0.000 1.045 14 V CA -0.493 61.848 62.300 0.068 0.000 0.905 14 V CB 1.436 33.169 31.823 -0.151 0.000 0.997 14 V HN 0.823 nan 8.190 nan 0.000 0.436 15 H N 4.809 123.851 119.070 -0.046 0.000 2.872 15 H HA 0.405 4.960 4.556 -0.001 0.000 0.273 15 H C -0.468 174.808 175.328 -0.088 0.000 1.205 15 H CA -0.787 55.260 56.048 -0.002 0.000 1.342 15 H CB 0.638 30.428 29.762 0.047 0.000 1.469 15 H HN 0.577 nan 8.280 nan 0.000 0.487 16 L N 7.176 128.307 121.223 -0.153 0.000 2.391 16 L HA 0.021 4.360 4.340 -0.001 0.000 0.249 16 L C 0.034 176.788 176.870 -0.194 0.000 1.308 16 L CA -0.433 54.031 54.840 -0.626 0.000 1.209 16 L CB -0.760 40.648 42.059 -1.085 0.000 1.401 16 L HN 0.556 nan 8.230 nan 0.000 0.416 17 F N 4.260 123.981 119.950 -0.382 0.000 2.569 17 F HA -0.061 4.465 4.527 -0.001 0.000 0.395 17 F C 1.406 177.420 175.800 0.357 0.000 1.028 17 F CA 0.235 58.084 58.000 -0.252 0.000 1.158 17 F CB -0.148 38.603 39.000 -0.415 0.000 1.023 17 F HN 0.503 nan 8.300 nan 0.000 0.547 18 E N 2.314 122.539 120.200 0.042 0.000 3.370 18 E HA -0.309 4.040 4.350 -0.001 0.000 0.291 18 E C -0.334 176.386 176.600 0.199 0.000 0.916 18 E CA 0.986 57.394 56.400 0.013 0.000 0.981 18 E CB -1.653 27.903 29.700 -0.240 0.000 1.498 18 E HN 0.626 nan 8.360 nan 0.000 0.452 19 W N 1.374 122.608 121.300 -0.109 0.000 2.112 19 W HA 0.186 4.846 4.660 -0.001 0.000 0.349 19 W C 1.536 177.885 176.519 -0.283 0.000 1.289 19 W CA 0.090 57.248 57.345 -0.312 0.000 1.256 19 W CB 0.233 29.516 29.460 -0.295 0.000 1.148 19 W HN -0.098 nan 8.180 nan 0.000 0.590 20 R N 1.069 121.496 120.500 -0.123 0.000 2.500 20 R HA 0.157 4.496 4.340 -0.001 0.000 0.275 20 R C 1.014 177.330 176.300 0.028 0.000 1.051 20 R CA -0.478 55.479 56.100 -0.238 0.000 1.088 20 R CB 0.613 30.792 30.300 -0.203 0.000 1.063 20 R HN 0.668 nan 8.270 nan 0.000 0.511 21 W N 0.547 121.892 121.300 0.076 0.000 2.335 21 W HA -0.223 4.436 4.660 -0.001 0.000 0.311 21 W C 1.937 178.466 176.519 0.017 0.000 1.213 21 W CA 0.172 57.546 57.345 0.049 0.000 1.274 21 W CB -0.355 29.144 29.460 0.066 0.000 1.148 21 W HN 0.415 nan 8.180 nan 0.000 0.498 22 V N 1.277 121.329 119.914 0.230 0.000 2.392 22 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 22 V C 1.781 177.926 176.094 0.086 0.000 1.059 22 V CA 2.460 64.833 62.300 0.122 0.000 1.051 22 V CB -0.566 31.297 31.823 0.067 0.000 0.658 22 V HN 0.068 nan 8.190 nan 0.000 0.455 23 D N -0.157 120.282 120.400 0.065 0.000 2.144 23 D HA -0.085 4.555 4.640 -0.001 0.000 0.200 23 D C 2.044 178.482 176.300 0.231 0.000 0.978 23 D CA 1.731 55.760 54.000 0.049 0.000 0.833 23 D CB -0.144 40.558 40.800 -0.163 0.000 0.961 23 D HN 0.511 nan 8.370 nan 0.000 0.470 24 I N 1.102 121.841 120.570 0.282 0.000 2.315 24 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 24 I C 2.486 178.655 176.117 0.087 0.000 1.117 24 I CA 0.688 62.107 61.300 0.198 0.000 1.404 24 I CB -0.194 37.907 38.000 0.170 0.000 1.071 24 I HN -0.094 nan 8.210 nan 0.000 0.419 25 A N 1.250 124.116 122.820 0.077 0.000 1.877 25 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 25 A C 2.307 179.913 177.584 0.037 0.000 1.186 25 A CA 1.464 53.515 52.037 0.023 0.000 0.620 25 A CB -0.831 18.183 19.000 0.024 0.000 0.822 25 A HN 0.354 nan 8.150 nan 0.000 0.443 26 L N -1.128 120.133 121.223 0.063 0.000 2.017 26 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 26 L C 2.680 179.604 176.870 0.090 0.000 1.073 26 L CA 1.783 56.662 54.840 0.064 0.000 0.745 26 L CB -0.491 41.600 42.059 0.055 0.000 0.894 26 L HN 0.445 nan 8.230 nan 0.000 0.432 27 E N -0.335 119.944 120.200 0.132 0.000 2.118 27 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 27 E C 2.234 178.900 176.600 0.111 0.000 0.992 27 E CA 1.612 58.110 56.400 0.162 0.000 0.804 27 E CB -0.272 29.549 29.700 0.203 0.000 0.741 27 E HN 0.447 nan 8.360 nan 0.000 0.458 28 c N 0.356 118.983 118.600 0.046 0.000 2.432 28 c HA -0.107 4.463 4.570 -0.001 0.000 0.277 28 c C 2.397 176.511 174.090 0.039 0.000 1.249 28 c CA 1.191 57.529 56.329 0.016 0.000 1.725 28 c CB -0.920 41.571 42.510 -0.032 0.000 2.028 28 c HN 0.544 nan 8.230 nan 0.000 0.477 29 E N 0.465 120.690 120.200 0.042 0.000 2.047 29 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 29 E C 2.363 179.003 176.600 0.067 0.000 0.987 29 E CA 1.121 57.547 56.400 0.044 0.000 0.799 29 E CB -0.224 29.497 29.700 0.036 0.000 0.752 29 E HN 0.700 nan 8.360 nan 0.000 0.449 30 R N -0.883 119.675 120.500 0.096 0.000 2.161 30 R HA -0.041 4.299 4.340 -0.001 0.000 0.213 30 R C 1.370 177.788 176.300 0.196 0.000 1.055 30 R CA 1.106 57.280 56.100 0.124 0.000 0.996 30 R CB -0.029 30.343 30.300 0.120 0.000 0.901 30 R HN 0.221 nan 8.270 nan 0.000 0.456 31 Y N 0.352 120.682 120.300 0.050 0.000 3.116 31 Y HA 0.266 4.815 4.550 -0.001 0.000 0.220 31 Y C 1.856 177.809 175.900 0.088 0.000 0.965 31 Y CA -0.158 57.980 58.100 0.062 0.000 1.476 31 Y CB 0.076 38.565 38.460 0.049 0.000 1.493 31 Y HN -0.169 nan 8.280 nan 0.000 0.423 32 L N 0.307 121.576 121.223 0.078 0.000 2.013 32 L HA -0.191 4.149 4.340 -0.001 0.000 0.212 32 L C 2.483 179.423 176.870 0.116 0.000 1.073 32 L CA 1.789 56.639 54.840 0.017 0.000 0.753 32 L CB -1.241 40.797 42.059 -0.034 0.000 0.890 32 L HN 0.495 nan 8.230 nan 0.000 0.432 33 G N 0.338 109.180 108.800 0.070 0.000 2.453 33 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.215 33 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.215 33 G C -0.612 174.338 174.900 0.084 0.000 1.201 33 G CA 0.814 45.956 45.100 0.071 0.000 0.784 33 G HN 0.324 nan 8.290 nan 0.000 0.545 34 P HA -0.023 nan 4.420 nan 0.000 0.217 34 P C 1.620 178.947 177.300 0.046 0.000 1.150 34 P CA 1.081 64.202 63.100 0.035 0.000 0.832 34 P CB 0.119 31.818 31.700 -0.002 0.000 0.787 35 K N -1.347 119.051 120.400 -0.003 0.000 2.525 35 K HA 0.170 4.490 4.320 -0.001 0.000 0.192 35 K C 1.279 178.094 176.600 0.358 0.000 1.029 35 K CA 0.813 57.132 56.287 0.054 0.000 1.029 35 K CB -0.981 31.397 32.500 -0.204 0.000 0.814 35 K HN 0.228 nan 8.250 nan 0.000 0.503 36 G N 1.462 110.471 108.800 0.350 0.000 2.147 36 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 36 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 36 G C -0.209 174.730 174.900 0.065 0.000 1.005 36 G CA -0.368 44.873 45.100 0.233 0.000 0.713 36 G HN 0.186 nan 8.290 nan 0.000 0.515 37 F N 0.581 120.565 119.950 0.058 0.000 2.443 37 F HA 0.506 5.032 4.527 -0.001 0.000 0.353 37 F C 1.836 177.660 175.800 0.042 0.000 1.101 37 F CA 0.852 58.881 58.000 0.049 0.000 1.226 37 F CB 1.357 40.393 39.000 0.060 0.000 1.140 37 F HN 0.005 nan 8.300 nan 0.000 0.557 38 G N 1.679 110.593 108.800 0.189 0.000 2.403 38 G HA2 0.356 4.315 3.960 -0.001 0.000 0.216 38 G HA3 0.356 4.315 3.960 -0.001 0.000 0.216 38 G C 0.516 175.558 174.900 0.237 0.000 1.154 38 G CA 0.748 45.956 45.100 0.180 0.000 0.784 38 G HN 1.015 nan 8.290 nan 0.000 0.538 39 G N -2.231 106.749 108.800 0.299 0.000 2.495 39 G HA2 0.461 4.420 3.960 -0.001 0.000 0.294 39 G HA3 0.461 4.420 3.960 -0.001 0.000 0.294 39 G C -2.139 172.928 174.900 0.278 0.000 1.397 39 G CA -0.274 45.019 45.100 0.321 0.000 0.790 39 G HN 0.455 nan 8.290 nan 0.000 0.486 40 V N 0.317 120.367 119.914 0.227 0.000 2.604 40 V HA 0.604 4.723 4.120 -0.001 0.000 0.305 40 V C -0.135 176.127 176.094 0.280 0.000 1.043 40 V CA -0.682 61.706 62.300 0.146 0.000 0.888 40 V CB 1.695 33.505 31.823 -0.021 0.000 0.995 40 V HN 0.838 nan 8.190 nan 0.000 0.429 41 Q N 3.412 123.377 119.800 0.275 0.000 2.340 41 Q HA 0.612 4.952 4.340 -0.001 0.000 0.259 41 Q C -0.686 175.515 176.000 0.334 0.000 0.964 41 Q CA -0.464 55.530 55.803 0.319 0.000 0.900 41 Q CB 1.818 30.694 28.738 0.230 0.000 1.228 41 Q HN 0.807 nan 8.270 nan 0.000 0.449 42 V N 1.209 121.313 119.914 0.317 0.000 2.973 42 V HA 0.589 4.708 4.120 -0.001 0.000 0.314 42 V C 0.147 176.529 176.094 0.479 0.000 1.066 42 V CA -0.753 61.800 62.300 0.422 0.000 1.021 42 V CB 1.648 33.719 31.823 0.412 0.000 1.076 42 V HN 0.750 nan 8.190 nan 0.000 0.462 43 S N 2.443 118.476 115.700 0.554 0.000 2.600 43 S HA 0.370 4.839 4.470 -0.001 0.000 0.265 43 S C -2.396 172.450 174.600 0.410 0.000 1.325 43 S CA -0.438 58.036 58.200 0.457 0.000 1.002 43 S CB 0.362 63.771 63.200 0.348 0.000 0.921 43 S HN 0.847 nan 8.310 nan 0.000 0.554 44 P HA 0.023 nan 4.420 nan 0.000 0.256 44 P C -1.872 175.607 177.300 0.299 0.000 1.173 44 P CA -0.604 62.605 63.100 0.182 0.000 0.768 44 P CB 0.083 31.762 31.700 -0.034 0.000 0.758 45 P HA -0.040 nan 4.420 nan 0.000 0.245 45 P C -0.165 177.263 177.300 0.213 0.000 1.206 45 P CA 0.527 63.850 63.100 0.372 0.000 0.781 45 P CB 0.050 31.713 31.700 -0.061 0.000 0.994 46 N N -0.362 118.438 118.700 0.166 0.000 2.508 46 N HA 0.111 4.851 4.740 -0.001 0.000 0.285 46 N C -0.086 175.446 175.510 0.036 0.000 1.144 46 N CA -0.828 52.263 53.050 0.069 0.000 0.978 46 N CB 0.776 39.240 38.487 -0.038 0.000 1.180 46 N HN -0.159 nan 8.380 nan 0.000 0.484 47 E N 0.400 120.598 120.200 -0.003 0.000 2.481 47 E HA -0.116 4.234 4.350 -0.001 0.000 0.263 47 E C -0.615 175.974 176.600 -0.018 0.000 0.992 47 E CA 0.098 56.493 56.400 -0.008 0.000 0.938 47 E CB 0.286 29.971 29.700 -0.024 0.000 0.933 47 E HN 0.801 nan 8.360 nan 0.000 0.453 48 N N 1.933 120.633 118.700 -0.001 0.000 2.629 48 N HA 0.257 4.997 4.740 -0.001 0.000 0.279 48 N C -1.066 174.453 175.510 0.014 0.000 1.344 48 N CA -0.795 52.261 53.050 0.011 0.000 0.789 48 N CB 1.401 39.895 38.487 0.012 0.000 1.508 48 N HN 0.293 nan 8.380 nan 0.000 0.516 49 V N 0.588 120.522 119.914 0.033 0.000 2.775 49 V HA 0.185 4.305 4.120 -0.001 0.000 0.299 49 V C -0.282 175.811 176.094 -0.003 0.000 1.062 49 V CA -0.392 61.920 62.300 0.021 0.000 1.063 49 V CB 1.288 33.138 31.823 0.045 0.000 0.994 49 V HN 0.458 nan 8.190 nan 0.000 0.483 50 V N 7.075 126.976 119.914 -0.022 0.000 2.385 50 V HA 0.278 4.398 4.120 -0.001 0.000 0.269 50 V C -0.016 176.047 176.094 -0.052 0.000 1.043 50 V CA -0.317 61.957 62.300 -0.043 0.000 0.906 50 V CB 1.432 33.231 31.823 -0.041 0.000 0.995 50 V HN 0.617 nan 8.190 nan 0.000 0.467 51 V N 5.319 125.180 119.914 -0.088 0.000 2.350 51 V HA 0.226 4.345 4.120 -0.001 0.000 0.276 51 V C 1.216 177.231 176.094 -0.132 0.000 1.028 51 V CA 0.169 62.405 62.300 -0.107 0.000 0.860 51 V CB 1.398 33.112 31.823 -0.183 0.000 0.990 51 V HN 1.038 nan 8.190 nan 0.000 0.453 52 T N 0.081 114.575 114.554 -0.100 0.000 3.060 52 T HA 0.132 4.482 4.350 -0.001 0.000 0.249 52 T C 0.627 175.250 174.700 -0.129 0.000 1.079 52 T CA 0.027 62.068 62.100 -0.099 0.000 1.013 52 T CB -0.041 68.786 68.868 -0.068 0.000 0.975 52 T HN 0.524 nan 8.240 nan 0.000 0.518 53 N N 1.890 120.502 118.700 -0.148 0.000 2.594 53 N HA 0.316 5.056 4.740 -0.001 0.000 0.280 53 N C -3.195 172.193 175.510 -0.203 0.000 1.156 53 N CA -0.936 52.002 53.050 -0.187 0.000 0.831 53 N CB 2.084 40.498 38.487 -0.122 0.000 1.379 53 N HN 0.038 nan 8.380 nan 0.000 0.536 54 P HA 0.043 nan 4.420 nan 0.000 0.271 54 P C -0.327 176.699 177.300 -0.456 0.000 1.244 54 P CA -0.245 62.420 63.100 -0.724 0.000 0.793 54 P CB 0.590 31.373 31.700 -1.528 0.000 0.984 55 S N 2.271 117.763 115.700 -0.347 0.000 2.503 55 S HA 0.049 4.518 4.470 -0.001 0.000 0.317 55 S C -0.152 174.456 174.600 0.014 0.000 1.162 55 S CA -0.237 57.913 58.200 -0.082 0.000 1.124 55 S CB -1.212 62.005 63.200 0.029 0.000 1.207 55 S HN 0.313 nan 8.310 nan 0.000 0.538 56 R N 1.103 121.543 120.500 -0.100 0.000 3.146 56 R HA -0.113 4.226 4.340 -0.001 0.000 0.250 56 R C -2.917 173.309 176.300 -0.123 0.000 0.912 56 R CA 0.126 56.155 56.100 -0.117 0.000 0.633 56 R CB -2.761 27.498 30.300 -0.068 0.000 1.180 56 R HN 0.443 nan 8.270 nan 0.000 0.464 57 P HA 0.004 nan 4.420 nan 0.000 0.272 57 P C 1.448 178.493 177.300 -0.425 0.000 1.230 57 P CA -0.500 62.305 63.100 -0.492 0.000 0.788 57 P CB 0.135 30.859 31.700 -1.627 0.000 0.949 58 W N 2.348 123.560 121.300 -0.147 0.000 2.402 58 W HA -0.084 4.575 4.660 -0.001 0.000 0.286 58 W C 1.222 177.902 176.519 0.269 0.000 1.221 58 W CA 0.809 58.210 57.345 0.094 0.000 1.257 58 W CB -1.490 28.180 29.460 0.350 0.000 1.120 58 W HN 0.477 nan 8.180 nan 0.000 0.551 59 W N 3.412 124.304 121.300 -0.681 0.000 2.937 59 W HA 0.029 4.688 4.660 -0.001 0.000 0.245 59 W C 1.582 178.065 176.519 -0.059 0.000 1.306 59 W CA 0.892 57.928 57.345 -0.516 0.000 1.470 59 W CB -1.309 27.544 29.460 -1.011 0.000 1.132 59 W HN 0.199 nan 8.180 nan 0.000 0.675 60 E N 1.935 122.114 120.200 -0.036 0.000 2.204 60 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 60 E C 1.809 178.474 176.600 0.107 0.000 0.989 60 E CA 0.885 57.319 56.400 0.057 0.000 0.824 60 E CB -0.606 29.011 29.700 -0.138 0.000 0.756 60 E HN 0.240 nan 8.360 nan 0.000 0.477 61 R N -0.365 120.179 120.500 0.074 0.000 2.357 61 R HA -0.045 4.294 4.340 -0.001 0.000 0.202 61 R C 0.395 176.584 176.300 -0.184 0.000 1.047 61 R CA 0.727 56.797 56.100 -0.049 0.000 1.034 61 R CB -0.105 30.140 30.300 -0.092 0.000 0.875 61 R HN 0.329 nan 8.270 nan 0.000 0.473 62 Y N 0.230 120.676 120.300 0.244 0.000 2.607 62 Y HA 0.210 4.760 4.550 -0.001 0.000 0.266 62 Y C 0.114 176.192 175.900 0.297 0.000 1.178 62 Y CA -0.109 58.163 58.100 0.287 0.000 1.226 62 Y CB 0.605 39.259 38.460 0.322 0.000 1.144 62 Y HN -0.087 nan 8.280 nan 0.000 0.528 63 Q N 1.182 121.141 119.800 0.265 0.000 2.798 63 Q HA 0.286 4.625 4.340 -0.001 0.000 0.250 63 Q C -2.751 173.327 176.000 0.130 0.000 1.006 63 Q CA -2.054 53.882 55.803 0.223 0.000 0.759 63 Q CB 1.445 30.301 28.738 0.197 0.000 1.201 63 Q HN 0.073 nan 8.270 nan 0.000 0.486 64 P HA -0.048 nan 4.420 nan 0.000 0.271 64 P C 0.391 177.684 177.300 -0.011 0.000 1.218 64 P CA -0.015 63.077 63.100 -0.013 0.000 0.780 64 P CB 1.014 32.666 31.700 -0.080 0.000 0.901 65 V N -0.962 118.941 119.914 -0.017 0.000 3.485 65 V HA 0.380 4.500 4.120 -0.001 0.000 0.280 65 V C 0.208 176.307 176.094 0.009 0.000 1.495 65 V CA 0.756 63.136 62.300 0.134 0.000 1.018 65 V CB -0.173 31.729 31.823 0.130 0.000 0.818 65 V HN 0.695 nan 8.190 nan 0.000 0.436 66 S N -1.081 114.467 115.700 -0.253 0.000 2.669 66 S HA 0.565 5.035 4.470 -0.001 0.000 0.266 66 S C -1.113 173.098 174.600 -0.647 0.000 1.149 66 S CA -0.210 57.732 58.200 -0.431 0.000 0.842 66 S CB 0.703 63.797 63.200 -0.178 0.000 1.160 66 S HN 0.127 nan 8.310 nan 0.000 0.487 67 Y N 1.023 121.173 120.300 -0.250 0.000 2.720 67 Y HA 0.471 5.021 4.550 -0.001 0.000 0.277 67 Y C 0.428 176.204 175.900 -0.207 0.000 1.144 67 Y CA -0.866 56.977 58.100 -0.428 0.000 1.221 67 Y CB 0.034 38.129 38.460 -0.608 0.000 1.163 67 Y HN 0.394 nan 8.280 nan 0.000 0.537 68 K N 1.197 121.579 120.400 -0.030 0.000 2.322 68 K HA 0.268 4.588 4.320 -0.001 0.000 0.283 68 K C -0.159 176.463 176.600 0.036 0.000 1.042 68 K CA -0.236 56.062 56.287 0.017 0.000 0.958 68 K CB 0.947 33.452 32.500 0.010 0.000 0.984 68 K HN 0.202 nan 8.250 nan 0.000 0.473 69 L N 3.846 125.097 121.223 0.046 0.000 2.382 69 L HA 0.105 4.444 4.340 -0.001 0.000 0.259 69 L C -0.215 176.728 176.870 0.121 0.000 1.291 69 L CA -0.405 54.458 54.840 0.039 0.000 1.176 69 L CB -0.220 41.791 42.059 -0.080 0.000 1.373 69 L HN 0.628 nan 8.230 nan 0.000 0.426 70 c N 2.371 121.045 118.600 0.123 0.000 2.919 70 c HA 0.606 5.175 4.570 -0.001 0.000 0.337 70 c C 0.411 174.555 174.090 0.091 0.000 1.039 70 c CA -0.153 56.246 56.329 0.117 0.000 1.373 70 c CB 0.415 42.968 42.510 0.071 0.000 1.843 70 c HN 0.851 nan 8.230 nan 0.000 0.493 71 T N 1.723 116.336 114.554 0.098 0.000 2.618 71 T HA 0.503 4.852 4.350 -0.001 0.000 0.286 71 T C 0.985 175.649 174.700 -0.060 0.000 1.027 71 T CA -0.606 61.508 62.100 0.024 0.000 1.063 71 T CB 1.016 69.912 68.868 0.047 0.000 1.440 71 T HN 0.487 nan 8.240 nan 0.000 0.505 72 R N 0.074 120.510 120.500 -0.106 0.000 2.235 72 R HA 0.084 4.424 4.340 -0.001 0.000 0.213 72 R C 2.024 178.166 176.300 -0.263 0.000 1.059 72 R CA 0.855 56.868 56.100 -0.144 0.000 0.997 72 R CB -0.338 29.890 30.300 -0.120 0.000 0.884 72 R HN 0.551 nan 8.270 nan 0.000 0.462 73 S N -0.473 114.948 115.700 -0.464 0.000 2.496 73 S HA 0.152 4.621 4.470 -0.001 0.000 0.224 73 S C 0.749 174.731 174.600 -1.030 0.000 0.996 73 S CA 0.593 58.242 58.200 -0.918 0.000 0.927 73 S CB 0.809 62.955 63.200 -1.757 0.000 0.774 73 S HN 0.629 nan 8.310 nan 0.000 0.524 74 G N 1.539 110.027 108.800 -0.520 0.000 2.357 74 G HA2 0.156 4.116 3.960 -0.001 0.000 0.289 74 G HA3 0.156 4.116 3.960 -0.001 0.000 0.289 74 G C -1.670 173.382 174.900 0.253 0.000 1.302 74 G CA -0.623 44.417 45.100 -0.100 0.000 0.936 74 G HN 0.345 nan 8.290 nan 0.000 0.513 75 N N -0.832 118.073 118.700 0.342 0.000 2.592 75 N HA 0.468 5.207 4.740 -0.001 0.000 0.292 75 N C 0.901 176.622 175.510 0.350 0.000 1.260 75 N CA -0.037 53.188 53.050 0.292 0.000 0.910 75 N CB 1.395 39.985 38.487 0.173 0.000 1.257 75 N HN 0.738 nan 8.380 nan 0.000 0.569 76 E N -0.331 120.006 120.200 0.229 0.000 2.160 76 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 76 E C 0.608 177.334 176.600 0.209 0.000 0.991 76 E CA 1.511 58.030 56.400 0.198 0.000 0.810 76 E CB -0.177 29.596 29.700 0.121 0.000 0.742 76 E HN 0.651 nan 8.360 nan 0.000 0.466 77 N N 0.185 118.991 118.700 0.176 0.000 2.142 77 N HA -0.133 4.607 4.740 -0.001 0.000 0.186 77 N C 1.557 177.160 175.510 0.155 0.000 1.023 77 N CA 1.385 54.520 53.050 0.142 0.000 0.852 77 N CB 0.012 38.566 38.487 0.113 0.000 0.998 77 N HN 0.209 nan 8.380 nan 0.000 0.424 78 E N -0.004 120.328 120.200 0.220 0.000 2.110 78 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 78 E C 1.450 178.173 176.600 0.204 0.000 0.988 78 E CA 0.694 57.248 56.400 0.258 0.000 0.804 78 E CB -0.159 29.763 29.700 0.370 0.000 0.745 78 E HN 0.333 nan 8.360 nan 0.000 0.458 79 F N 1.952 121.908 119.950 0.010 0.000 2.075 79 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 79 F C 2.289 177.953 175.800 -0.228 0.000 1.113 79 F CA 1.560 59.317 58.000 -0.405 0.000 1.218 79 F CB 0.055 38.779 39.000 -0.459 0.000 0.984 79 F HN -0.208 nan 8.300 nan 0.000 0.472 80 R N -0.092 120.437 120.500 0.048 0.000 2.091 80 R HA -0.207 4.133 4.340 -0.001 0.000 0.238 80 R C 1.958 178.210 176.300 -0.080 0.000 1.136 80 R CA 1.741 57.843 56.100 0.002 0.000 0.959 80 R CB -0.815 29.544 30.300 0.099 0.000 0.856 80 R HN 0.336 nan 8.270 nan 0.000 0.437 81 D N 0.637 121.014 120.400 -0.038 0.000 2.097 81 D HA -0.205 4.435 4.640 -0.001 0.000 0.195 81 D C 1.914 178.154 176.300 -0.100 0.000 0.989 81 D CA 1.333 55.316 54.000 -0.028 0.000 0.827 81 D CB -0.021 40.792 40.800 0.022 0.000 0.966 81 D HN 0.086 nan 8.370 nan 0.000 0.456 82 M N -0.194 119.306 119.600 -0.167 0.000 2.065 82 M HA -0.181 4.298 4.480 -0.001 0.000 0.259 82 M C 1.902 177.994 176.300 -0.346 0.000 1.069 82 M CA 1.456 56.621 55.300 -0.226 0.000 1.110 82 M CB -0.156 32.285 32.600 -0.265 0.000 1.328 82 M HN -0.002 nan 8.290 nan 0.000 0.405 83 V N 0.634 120.238 119.914 -0.516 0.000 2.332 83 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 83 V C 2.327 178.138 176.094 -0.473 0.000 1.055 83 V CA 2.349 64.326 62.300 -0.538 0.000 1.038 83 V CB -1.309 30.170 31.823 -0.574 0.000 0.651 83 V HN 0.607 nan 8.190 nan 0.000 0.450 84 T N -0.259 114.121 114.554 -0.289 0.000 2.701 84 T HA -0.174 4.175 4.350 -0.001 0.000 0.263 84 T C 2.073 176.691 174.700 -0.136 0.000 1.040 84 T CA 1.546 63.557 62.100 -0.148 0.000 1.147 84 T CB -0.246 68.672 68.868 0.084 0.000 0.865 84 T HN 0.417 nan 8.240 nan 0.000 0.426 85 R N 0.197 120.634 120.500 -0.105 0.000 2.091 85 R HA -0.058 4.281 4.340 -0.001 0.000 0.238 85 R C 2.780 179.010 176.300 -0.117 0.000 1.136 85 R CA 1.424 57.483 56.100 -0.069 0.000 0.959 85 R CB -0.820 29.453 30.300 -0.044 0.000 0.856 85 R HN 0.383 nan 8.270 nan 0.000 0.437 86 c N 0.522 119.006 118.600 -0.193 0.000 2.453 86 c HA -0.001 4.569 4.570 -0.001 0.000 0.277 86 c C 2.317 176.239 174.090 -0.280 0.000 1.262 86 c CA 0.353 56.559 56.329 -0.205 0.000 1.718 86 c CB -0.957 41.414 42.510 -0.232 0.000 2.031 86 c HN 0.506 nan 8.230 nan 0.000 0.480 87 N N 1.640 120.047 118.700 -0.489 0.000 2.166 87 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 87 N C 1.299 176.563 175.510 -0.410 0.000 1.019 87 N CA 1.115 53.713 53.050 -0.753 0.000 0.856 87 N CB -0.619 36.768 38.487 -1.833 0.000 0.993 87 N HN 0.503 nan 8.380 nan 0.000 0.426 88 N N 0.306 118.901 118.700 -0.175 0.000 2.453 88 N HA -0.079 4.661 4.740 -0.001 0.000 0.183 88 N C 1.272 176.787 175.510 0.008 0.000 1.041 88 N CA 0.520 53.601 53.050 0.051 0.000 0.900 88 N CB 0.136 38.687 38.487 0.106 0.000 0.961 88 N HN 0.263 nan 8.380 nan 0.000 0.443 89 V N -4.672 115.216 119.914 -0.044 0.000 3.319 89 V HA 0.558 4.677 4.120 -0.001 0.000 0.317 89 V C 1.104 177.183 176.094 -0.025 0.000 1.411 89 V CA 0.108 62.398 62.300 -0.017 0.000 1.112 89 V CB 0.003 31.822 31.823 -0.006 0.000 1.031 89 V HN 0.145 nan 8.190 nan 0.000 0.448 90 G N 0.343 109.104 108.800 -0.065 0.000 2.136 90 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.242 90 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.242 90 G C -0.035 174.829 174.900 -0.059 0.000 0.989 90 G CA 0.113 45.173 45.100 -0.066 0.000 0.682 90 G HN 0.939 nan 8.290 nan 0.000 0.522 91 V N 0.779 120.641 119.914 -0.087 0.000 2.357 91 V HA 0.593 4.712 4.120 -0.001 0.000 0.284 91 V C 0.843 176.857 176.094 -0.133 0.000 1.018 91 V CA -0.986 61.283 62.300 -0.051 0.000 0.841 91 V CB 1.327 33.132 31.823 -0.030 0.000 0.991 91 V HN 0.361 nan 8.190 nan 0.000 0.437 92 R N 3.789 124.236 120.500 -0.087 0.000 2.637 92 R HA 0.509 4.848 4.340 -0.001 0.000 0.269 92 R C -0.441 175.658 176.300 -0.335 0.000 1.089 92 R CA -0.201 55.767 56.100 -0.221 0.000 1.177 92 R CB 0.429 30.634 30.300 -0.158 0.000 1.091 92 R HN 0.493 nan 8.270 nan 0.000 0.540 93 I N 2.602 122.837 120.570 -0.559 0.000 2.465 93 I HA 0.255 4.424 4.170 -0.001 0.000 0.291 93 I C -0.992 174.687 176.117 -0.731 0.000 1.014 93 I CA -0.743 60.267 61.300 -0.484 0.000 1.093 93 I CB 1.385 39.138 38.000 -0.411 0.000 1.267 93 I HN 0.512 nan 8.210 nan 0.000 0.431 94 Y N 4.685 124.970 120.300 -0.025 0.000 2.350 94 Y HA 0.509 5.058 4.550 -0.000 0.000 0.338 94 Y C 0.208 176.101 175.900 -0.011 0.000 0.961 94 Y CA -0.949 57.130 58.100 -0.035 0.000 1.100 94 Y CB 1.925 40.491 38.460 0.176 0.000 1.179 94 Y HN 0.181 nan 8.280 nan 0.000 0.454 95 V N 2.894 122.818 119.914 0.017 0.000 2.509 95 V HA 0.120 4.240 4.120 -0.001 0.000 0.284 95 V C -0.185 176.038 176.094 0.215 0.000 1.047 95 V CA -0.739 61.660 62.300 0.165 0.000 0.952 95 V CB 1.500 33.451 31.823 0.214 0.000 0.988 95 V HN 0.666 nan 8.190 nan 0.000 0.469 96 D N 4.073 124.599 120.400 0.210 0.000 2.374 96 D HA 0.329 4.969 4.640 -0.001 0.000 0.240 96 D C 0.113 176.526 176.300 0.187 0.000 1.229 96 D CA -0.110 53.996 54.000 0.177 0.000 0.895 96 D CB 1.161 42.097 40.800 0.226 0.000 1.046 96 D HN 0.686 nan 8.370 nan 0.000 0.498 97 A N 4.263 127.163 122.820 0.133 0.000 2.316 97 A HA 0.370 4.689 4.320 -0.001 0.000 0.311 97 A C -0.052 177.581 177.584 0.082 0.000 1.339 97 A CA -0.652 51.437 52.037 0.087 0.000 0.960 97 A CB 0.447 19.384 19.000 -0.105 0.000 1.152 97 A HN 0.388 nan 8.150 nan 0.000 0.547 98 V N 5.536 125.520 119.914 0.116 0.000 2.258 98 V HA 0.145 4.265 4.120 -0.001 0.000 0.258 98 V C 0.870 176.939 176.094 -0.040 0.000 1.121 98 V CA 0.336 62.666 62.300 0.050 0.000 0.942 98 V CB -0.479 31.393 31.823 0.081 0.000 1.170 98 V HN 0.871 nan 8.190 nan 0.000 0.487 99 I N 0.399 120.919 120.570 -0.082 0.000 4.154 99 I HA 0.367 4.536 4.170 -0.001 0.000 0.334 99 I C 1.426 177.475 176.117 -0.114 0.000 1.371 99 I CA 0.215 61.469 61.300 -0.076 0.000 1.110 99 I CB 0.169 38.125 38.000 -0.074 0.000 1.085 99 I HN 0.451 nan 8.210 nan 0.000 0.398 100 N N 1.521 120.107 118.700 -0.190 0.000 2.376 100 N HA -0.029 4.711 4.740 -0.001 0.000 0.177 100 N C 0.327 175.819 175.510 -0.029 0.000 1.024 100 N CA 1.021 54.035 53.050 -0.060 0.000 0.893 100 N CB 0.099 38.654 38.487 0.113 0.000 0.980 100 N HN 0.762 nan 8.380 nan 0.000 0.439 101 H N -3.839 115.249 119.070 0.031 0.000 2.966 101 H HA 0.496 5.051 4.556 -0.001 0.000 0.330 101 H C -0.468 174.858 175.328 -0.002 0.000 1.292 101 H CA -1.059 55.001 56.048 0.020 0.000 1.127 101 H CB 0.602 30.378 29.762 0.022 0.000 1.863 101 H HN -0.256 nan 8.280 nan 0.000 0.543 102 M N 0.360 120.027 119.600 0.112 0.000 2.341 102 M HA 0.374 4.853 4.480 -0.001 0.000 0.221 102 M C 0.853 177.215 176.300 0.103 0.000 0.772 102 M CA -0.791 54.466 55.300 -0.072 0.000 1.742 102 M CB 0.352 32.624 32.600 -0.546 0.000 1.160 102 M HN 0.942 nan 8.290 nan 0.000 0.870 103 C N -0.105 119.252 119.300 0.095 0.000 2.641 103 C HA 0.739 5.199 4.460 -0.001 0.000 0.318 103 C C 0.991 176.043 174.990 0.103 0.000 1.490 103 C CA -0.904 58.207 59.018 0.156 0.000 2.260 103 C CB -0.852 27.003 27.740 0.191 0.000 2.103 103 C HN 0.823 nan 8.230 nan 0.000 0.641 104 G N 0.674 109.513 108.800 0.065 0.000 2.398 104 G HA2 0.385 4.344 3.960 -0.001 0.000 0.246 104 G HA3 0.385 4.344 3.960 -0.001 0.000 0.246 104 G C 0.903 175.800 174.900 -0.005 0.000 1.289 104 G CA 0.378 45.482 45.100 0.007 0.000 0.869 104 G HN 1.437 nan 8.290 nan 0.000 0.543 105 S N 1.326 117.003 115.700 -0.038 0.000 2.469 105 S HA -0.055 4.415 4.470 -0.001 0.000 0.238 105 S C 2.076 176.640 174.600 -0.060 0.000 0.998 105 S CA 0.976 59.139 58.200 -0.061 0.000 0.957 105 S CB 0.105 63.258 63.200 -0.077 0.000 0.764 105 S HN 0.796 nan 8.310 nan 0.000 0.514 106 G N 0.758 109.530 108.800 -0.048 0.000 2.939 106 G HA2 0.506 4.465 3.960 -0.001 0.000 0.210 106 G HA3 0.506 4.465 3.960 -0.001 0.000 0.210 106 G C 0.477 175.349 174.900 -0.047 0.000 1.160 106 G CA 0.068 45.140 45.100 -0.047 0.000 0.770 106 G HN 0.777 nan 8.290 nan 0.000 0.543 107 A N 0.380 123.175 122.820 -0.042 0.000 2.520 107 A HA 0.598 4.918 4.320 -0.001 0.000 0.235 107 A C 0.855 178.391 177.584 -0.080 0.000 1.065 107 A CA 0.451 52.460 52.037 -0.047 0.000 0.764 107 A CB 0.199 19.180 19.000 -0.032 0.000 1.002 107 A HN 0.933 nan 8.150 nan 0.000 0.502 108 A N 1.212 123.984 122.820 -0.081 0.000 2.322 108 A HA 0.636 4.956 4.320 -0.001 0.000 0.269 108 A C 0.799 178.294 177.584 -0.149 0.000 1.094 108 A CA 0.075 52.055 52.037 -0.095 0.000 0.807 108 A CB 0.039 19.000 19.000 -0.066 0.000 1.047 108 A HN 2.238 nan 8.150 nan 0.000 0.487 109 A N 0.425 123.150 122.820 -0.159 0.000 2.462 109 A HA 0.608 4.928 4.320 -0.001 0.000 0.243 109 A C 0.876 178.342 177.584 -0.196 0.000 1.076 109 A CA 0.786 52.669 52.037 -0.256 0.000 0.773 109 A CB -0.282 18.637 19.000 -0.134 0.000 1.010 109 A HN 2.588 nan 8.150 nan 0.000 0.493 110 G N -0.348 108.245 108.800 -0.345 0.000 2.351 110 G HA2 0.431 4.390 3.960 -0.001 0.000 0.279 110 G HA3 0.431 4.390 3.960 -0.001 0.000 0.279 110 G C -0.090 174.740 174.900 -0.118 0.000 1.297 110 G CA 0.409 45.446 45.100 -0.106 0.000 0.886 110 G HN 1.502 nan 8.290 nan 0.000 0.493 111 T N -2.114 112.433 114.554 -0.012 0.000 3.288 111 T HA 0.475 4.824 4.350 -0.001 0.000 0.293 111 T C 1.098 175.787 174.700 -0.018 0.000 1.008 111 T CA 0.952 63.053 62.100 0.001 0.000 0.929 111 T CB 0.799 69.703 68.868 0.060 0.000 1.152 111 T HN 1.551 nan 8.240 nan 0.000 0.517 112 G N 2.736 111.513 108.800 -0.038 0.000 3.008 112 G HA2 0.438 4.397 3.960 -0.001 0.000 0.272 112 G HA3 0.438 4.397 3.960 -0.001 0.000 0.272 112 G C 0.198 175.077 174.900 -0.035 0.000 0.764 112 G CA -0.147 44.932 45.100 -0.034 0.000 2.029 112 G HN 0.649 nan 8.290 nan 0.000 0.587 113 T N -2.723 111.816 114.554 -0.025 0.000 2.906 113 T HA 0.465 4.814 4.350 -0.001 0.000 0.295 113 T C 1.391 176.084 174.700 -0.012 0.000 1.075 113 T CA 0.117 62.206 62.100 -0.018 0.000 1.005 113 T CB 1.608 70.466 68.868 -0.018 0.000 1.136 113 T HN 0.196 nan 8.240 nan 0.000 0.498 114 T N -2.356 112.193 114.554 -0.009 0.000 3.025 114 T HA -0.047 4.303 4.350 -0.001 0.000 0.270 114 T C 1.349 176.051 174.700 0.003 0.000 1.126 114 T CA 0.768 62.864 62.100 -0.007 0.000 1.105 114 T CB -0.629 68.235 68.868 -0.007 0.000 0.884 114 T HN 0.680 nan 8.240 nan 0.000 0.522 115 c N 0.370 118.974 118.600 0.007 0.000 3.525 115 c HA 0.674 5.243 4.570 -0.001 0.000 0.289 115 c C 1.996 176.095 174.090 0.015 0.000 1.496 115 c CA -0.083 56.255 56.329 0.015 0.000 1.804 115 c CB -0.764 41.758 42.510 0.019 0.000 2.708 115 c HN 0.886 nan 8.230 nan 0.000 0.642 116 G N 1.635 110.442 108.800 0.011 0.000 2.159 116 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.256 116 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.256 116 G C 0.161 175.080 174.900 0.032 0.000 0.977 116 G CA 0.587 45.698 45.100 0.019 0.000 0.652 116 G HN 0.599 nan 8.290 nan 0.000 0.531 117 S N -0.306 115.410 115.700 0.026 0.000 2.572 117 S HA 0.470 4.939 4.470 -0.001 0.000 0.279 117 S C -0.040 174.591 174.600 0.052 0.000 1.341 117 S CA -0.298 57.927 58.200 0.042 0.000 1.043 117 S CB 1.100 64.314 63.200 0.023 0.000 0.887 117 S HN 0.612 nan 8.310 nan 0.000 0.516 118 Y N 2.187 122.460 120.300 -0.045 0.000 2.307 118 Y HA 0.510 5.059 4.550 -0.001 0.000 0.324 118 Y C 0.103 175.932 175.900 -0.118 0.000 1.238 118 Y CA -0.889 57.168 58.100 -0.072 0.000 1.280 118 Y CB 0.517 38.937 38.460 -0.066 0.000 1.248 118 Y HN 0.911 nan 8.280 nan 0.000 0.508 119 C N 4.332 122.997 119.300 -1.060 0.000 3.285 119 C HA 0.536 4.996 4.460 -0.001 0.000 0.325 119 C C -1.473 172.806 174.990 -1.186 0.000 1.304 119 C CA -1.086 57.352 59.018 -0.967 0.000 1.319 119 C CB 1.583 28.887 27.740 -0.727 0.000 1.640 119 C HN 0.922 nan 8.230 nan 0.000 0.477 120 N N 2.154 120.328 118.700 -0.877 0.000 2.727 120 N HA 0.364 5.104 4.740 -0.001 0.000 0.252 120 N C -1.700 173.514 175.510 -0.493 0.000 1.283 120 N CA -1.506 51.214 53.050 -0.550 0.000 0.782 120 N CB 1.696 40.031 38.487 -0.252 0.000 1.199 120 N HN 0.621 nan 8.380 nan 0.000 0.520 121 P HA -0.088 nan 4.420 nan 0.000 0.217 121 P C 1.310 178.493 177.300 -0.194 0.000 1.148 121 P CA 1.030 63.958 63.100 -0.287 0.000 0.828 121 P CB 0.220 31.842 31.700 -0.130 0.000 0.783 122 G N -0.076 108.624 108.800 -0.167 0.000 2.418 122 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 122 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 122 G C 1.514 176.350 174.900 -0.106 0.000 1.158 122 G CA 0.562 45.593 45.100 -0.115 0.000 0.771 122 G HN 0.270 nan 8.290 nan 0.000 0.545 123 S N -0.290 115.340 115.700 -0.117 0.000 2.634 123 S HA 0.248 4.718 4.470 -0.001 0.000 0.221 123 S C 0.979 175.517 174.600 -0.104 0.000 0.952 123 S CA -0.362 57.790 58.200 -0.081 0.000 0.930 123 S CB 0.123 63.294 63.200 -0.048 0.000 0.780 123 S HN 0.383 nan 8.310 nan 0.000 0.498 124 R N 1.893 122.292 120.500 -0.168 0.000 3.627 124 R HA -0.173 4.167 4.340 -0.001 0.000 0.281 124 R C -0.457 175.847 176.300 0.008 0.000 1.140 124 R CA 1.007 56.997 56.100 -0.184 0.000 0.761 124 R CB -1.783 28.385 30.300 -0.221 0.000 1.181 124 R HN 0.687 nan 8.270 nan 0.000 0.472 125 E N -0.132 119.963 120.200 -0.175 0.000 2.113 125 E HA 0.337 4.686 4.350 -0.001 0.000 0.273 125 E C -0.874 175.512 176.600 -0.356 0.000 0.924 125 E CA -0.716 55.620 56.400 -0.107 0.000 0.764 125 E CB 0.805 30.469 29.700 -0.061 0.000 1.104 125 E HN 0.093 nan 8.360 nan 0.000 0.406 126 F N 3.907 123.911 119.950 0.090 0.000 2.449 126 F HA 0.315 4.842 4.527 -0.001 0.000 0.344 126 F C -1.930 173.895 175.800 0.041 0.000 1.180 126 F CA -2.427 55.616 58.000 0.070 0.000 1.209 126 F CB 1.618 40.713 39.000 0.157 0.000 1.440 126 F HN 0.431 nan 8.300 nan 0.000 0.526 127 P HA -0.232 nan 4.420 nan 0.000 0.217 127 P C 1.491 178.828 177.300 0.063 0.000 1.148 127 P CA 1.464 64.623 63.100 0.098 0.000 0.828 127 P CB 0.318 32.090 31.700 0.120 0.000 0.783 128 A N -1.355 121.496 122.820 0.052 0.000 2.167 128 A HA -0.018 4.302 4.320 -0.001 0.000 0.214 128 A C 2.050 179.598 177.584 -0.061 0.000 1.151 128 A CA 0.958 52.997 52.037 0.003 0.000 0.735 128 A CB -1.134 17.865 19.000 -0.002 0.000 0.802 128 A HN 0.044 nan 8.150 nan 0.000 0.467 129 V N 0.540 120.388 119.914 -0.110 0.000 2.326 129 V HA 0.041 4.160 4.120 -0.001 0.000 0.238 129 V C -1.327 174.660 176.094 -0.178 0.000 1.038 129 V CA 1.173 63.309 62.300 -0.273 0.000 1.032 129 V CB -0.995 30.418 31.823 -0.684 0.000 0.675 129 V HN 0.495 nan 8.190 nan 0.000 0.467 130 P HA 0.421 nan 4.420 nan 0.000 0.292 130 P C -2.007 175.301 177.300 0.013 0.000 1.300 130 P CA -0.238 62.850 63.100 -0.019 0.000 0.900 130 P CB 1.837 33.583 31.700 0.076 0.000 1.139 131 Y N -0.405 120.001 120.300 0.176 0.000 2.512 131 Y HA 0.485 5.035 4.550 -0.001 0.000 0.348 131 Y C 0.732 176.680 175.900 0.080 0.000 0.990 131 Y CA -0.403 57.779 58.100 0.138 0.000 1.033 131 Y CB 2.376 40.911 38.460 0.125 0.000 1.259 131 Y HN 0.477 nan 8.280 nan 0.000 0.461 132 S N -0.281 115.414 115.700 -0.008 0.000 2.740 132 S HA 0.753 5.223 4.470 -0.001 0.000 0.300 132 S C 0.794 175.210 174.600 -0.307 0.000 1.147 132 S CA -0.385 57.579 58.200 -0.394 0.000 0.871 132 S CB 1.390 63.850 63.200 -1.233 0.000 1.173 132 S HN 0.785 nan 8.310 nan 0.000 0.510 133 A N 0.176 122.792 122.820 -0.340 0.000 1.997 133 A HA -0.103 4.217 4.320 -0.001 0.000 0.221 133 A C 1.603 179.294 177.584 0.178 0.000 1.172 133 A CA 1.901 53.959 52.037 0.035 0.000 0.645 133 A CB -1.344 17.704 19.000 0.080 0.000 0.813 133 A HN 1.115 nan 8.150 nan 0.000 0.454 134 W N -0.824 120.584 121.300 0.181 0.000 3.204 134 W HA 0.282 4.942 4.660 -0.001 0.000 0.249 134 W C -0.051 176.500 176.519 0.053 0.000 1.322 134 W CA 0.308 57.714 57.345 0.102 0.000 1.593 134 W CB -0.165 29.323 29.460 0.047 0.000 1.122 134 W HN 0.169 nan 8.180 nan 0.000 0.710 135 D N 0.032 120.403 120.400 -0.049 0.000 2.363 135 D HA 0.105 4.745 4.640 -0.001 0.000 0.214 135 D C -0.506 175.398 176.300 -0.660 0.000 1.093 135 D CA 0.161 53.983 54.000 -0.296 0.000 0.837 135 D CB -0.054 40.489 40.800 -0.428 0.000 0.948 135 D HN 0.100 nan 8.370 nan 0.000 0.507 136 F N 0.329 120.255 119.950 -0.041 0.000 2.556 136 F HA 0.313 4.840 4.527 -0.001 0.000 0.327 136 F C 1.408 177.221 175.800 0.022 0.000 1.059 136 F CA -1.041 56.935 58.000 -0.041 0.000 0.953 136 F CB 0.901 39.876 39.000 -0.043 0.000 1.227 136 F HN -0.381 nan 8.300 nan 0.000 0.478 137 N N 0.998 119.823 118.700 0.209 0.000 2.434 137 N HA -0.063 4.676 4.740 -0.001 0.000 0.196 137 N C 0.928 176.526 175.510 0.147 0.000 1.183 137 N CA 0.378 53.522 53.050 0.157 0.000 0.849 137 N CB -0.341 38.234 38.487 0.147 0.000 0.992 137 N HN 0.587 nan 8.380 nan 0.000 0.460 138 D N 0.166 120.662 120.400 0.159 0.000 2.149 138 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 138 D C 1.732 178.089 176.300 0.095 0.000 1.001 138 D CA 1.312 55.377 54.000 0.110 0.000 0.849 138 D CB -0.049 40.810 40.800 0.098 0.000 0.939 138 D HN 0.366 nan 8.370 nan 0.000 0.449 139 G N 0.703 109.567 108.800 0.106 0.000 2.448 139 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 139 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 139 G C 1.672 176.621 174.900 0.081 0.000 1.135 139 G CA 0.232 45.384 45.100 0.087 0.000 0.784 139 G HN 0.235 nan 8.290 nan 0.000 0.543 140 K N -0.540 119.919 120.400 0.098 0.000 2.062 140 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 140 K C 1.211 177.878 176.600 0.112 0.000 1.051 140 K CA 0.155 56.507 56.287 0.108 0.000 0.941 140 K CB -0.290 32.293 32.500 0.139 0.000 0.719 140 K HN 0.246 nan 8.250 nan 0.000 0.440 141 c N 3.304 121.970 118.600 0.109 0.000 2.601 141 c HA 0.026 4.596 4.570 -0.001 0.000 0.405 141 c C 0.917 175.047 174.090 0.067 0.000 1.441 141 c CA -0.014 56.373 56.329 0.096 0.000 1.555 141 c CB -0.762 41.794 42.510 0.077 0.000 2.450 141 c HN 0.344 nan 8.230 nan 0.000 0.614 142 K N 3.644 124.081 120.400 0.062 0.000 2.469 142 K HA 0.074 4.394 4.320 -0.001 0.000 0.201 142 K C 0.737 177.352 176.600 0.026 0.000 1.028 142 K CA 0.077 56.385 56.287 0.035 0.000 1.170 142 K CB 0.193 32.705 32.500 0.019 0.000 0.874 142 K HN 0.670 nan 8.250 nan 0.000 0.507 143 T N 0.468 115.040 114.554 0.029 0.000 2.910 143 T HA 0.206 4.555 4.350 -0.001 0.000 0.293 143 T C 1.325 176.033 174.700 0.014 0.000 1.015 143 T CA -0.246 61.865 62.100 0.018 0.000 1.094 143 T CB 1.546 70.422 68.868 0.014 0.000 0.968 143 T HN 0.232 nan 8.240 nan 0.000 0.521 144 A N 2.398 125.224 122.820 0.009 0.000 1.902 144 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 144 A C 2.389 179.976 177.584 0.005 0.000 1.181 144 A CA 1.967 54.008 52.037 0.007 0.000 0.623 144 A CB -0.775 18.228 19.000 0.005 0.000 0.818 144 A HN 0.823 nan 8.150 nan 0.000 0.443 145 S N -2.259 113.442 115.700 0.002 0.000 2.496 145 S HA 0.359 4.829 4.470 -0.001 0.000 0.224 145 S C 1.509 176.107 174.600 -0.003 0.000 0.996 145 S CA 1.140 59.339 58.200 -0.002 0.000 0.927 145 S CB -0.172 63.025 63.200 -0.005 0.000 0.774 145 S HN 1.948 nan 8.310 nan 0.000 0.524 146 G N 0.245 109.046 108.800 0.003 0.000 2.179 146 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.260 146 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.260 146 G C 0.324 175.222 174.900 -0.003 0.000 0.977 146 G CA -0.062 45.041 45.100 0.006 0.000 0.641 146 G HN 1.122 nan 8.290 nan 0.000 0.533 147 G N -0.931 107.863 108.800 -0.011 0.000 2.597 147 G HA2 0.645 4.605 3.960 -0.001 0.000 0.317 147 G HA3 0.645 4.605 3.960 -0.001 0.000 0.317 147 G C 0.086 174.965 174.900 -0.035 0.000 1.230 147 G CA -1.105 43.979 45.100 -0.026 0.000 0.996 147 G HN 0.599 nan 8.290 nan 0.000 0.490 148 I N 1.197 121.728 120.570 -0.066 0.000 2.372 148 I HA 0.047 4.217 4.170 -0.001 0.000 0.298 148 I C 0.966 177.041 176.117 -0.070 0.000 1.137 148 I CA 0.286 61.510 61.300 -0.127 0.000 1.314 148 I CB 0.554 38.387 38.000 -0.279 0.000 1.444 148 I HN 0.671 nan 8.210 nan 0.000 0.541 149 E N 2.720 122.897 120.200 -0.037 0.000 2.299 149 E HA -0.010 4.339 4.350 -0.001 0.000 0.193 149 E C 0.562 177.180 176.600 0.030 0.000 0.998 149 E CA 0.315 56.719 56.400 0.007 0.000 0.851 149 E CB 0.405 30.110 29.700 0.009 0.000 0.795 149 E HN 0.509 nan 8.360 nan 0.000 0.492 150 S N -0.841 114.858 115.700 -0.001 0.000 2.668 150 S HA 0.206 4.675 4.470 -0.001 0.000 0.277 150 S C -0.686 173.913 174.600 -0.002 0.000 1.170 150 S CA -0.675 57.553 58.200 0.047 0.000 0.994 150 S CB 0.465 63.691 63.200 0.043 0.000 1.051 150 S HN 0.103 nan 8.310 nan 0.000 0.484 151 Y N 3.571 123.879 120.300 0.015 0.000 2.529 151 Y HA 0.182 4.732 4.550 -0.001 0.000 0.290 151 Y C 2.009 177.907 175.900 -0.004 0.000 1.177 151 Y CA 0.440 58.540 58.100 0.000 0.000 1.305 151 Y CB 0.021 38.477 38.460 -0.007 0.000 1.047 151 Y HN 0.749 nan 8.280 nan 0.000 0.522 152 N N -0.072 118.696 118.700 0.113 0.000 2.412 152 N HA -0.082 4.658 4.740 -0.001 0.000 0.184 152 N C -0.646 174.901 175.510 0.061 0.000 1.101 152 N CA 0.254 53.352 53.050 0.079 0.000 0.881 152 N CB 0.241 38.769 38.487 0.069 0.000 0.969 152 N HN 0.013 nan 8.380 nan 0.000 0.459 153 D N -0.138 120.291 120.400 0.048 0.000 2.460 153 D HA 0.226 4.865 4.640 -0.001 0.000 0.232 153 D C -1.844 174.487 176.300 0.051 0.000 1.079 153 D CA -2.500 51.550 54.000 0.084 0.000 0.864 153 D CB 1.466 42.319 40.800 0.090 0.000 1.048 153 D HN 0.052 nan 8.370 nan 0.000 0.523 154 P HA -0.183 nan 4.420 nan 0.000 0.222 154 P C 0.813 177.965 177.300 -0.247 0.000 1.142 154 P CA 0.970 63.977 63.100 -0.155 0.000 0.788 154 P CB 0.173 31.773 31.700 -0.166 0.000 0.767 155 Y N 0.478 120.810 120.300 0.053 0.000 2.243 155 Y HA -0.076 4.474 4.550 -0.001 0.000 0.293 155 Y C 2.981 178.920 175.900 0.065 0.000 1.124 155 Y CA 1.275 59.492 58.100 0.194 0.000 1.159 155 Y CB -1.017 37.580 38.460 0.228 0.000 1.008 155 Y HN -0.028 nan 8.280 nan 0.000 0.527 156 Q N -0.422 119.461 119.800 0.138 0.000 2.050 156 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 156 Q C 2.359 178.313 176.000 -0.077 0.000 0.980 156 Q CA 1.940 57.758 55.803 0.026 0.000 0.840 156 Q CB -0.456 28.264 28.738 -0.029 0.000 0.898 156 Q HN 0.308 nan 8.270 nan 0.000 0.424 157 V N 0.765 120.567 119.914 -0.187 0.000 2.380 157 V HA -0.298 3.822 4.120 -0.001 0.000 0.251 157 V C 2.055 178.056 176.094 -0.155 0.000 1.063 157 V CA 2.064 64.203 62.300 -0.269 0.000 1.055 157 V CB -0.398 31.200 31.823 -0.376 0.000 0.657 157 V HN 0.239 nan 8.190 nan 0.000 0.455 158 R N -0.408 119.930 120.500 -0.270 0.000 2.128 158 R HA 0.028 4.368 4.340 -0.001 0.000 0.211 158 R C 1.635 177.927 176.300 -0.013 0.000 1.067 158 R CA 0.982 56.889 56.100 -0.321 0.000 1.010 158 R CB -0.049 29.605 30.300 -1.076 0.000 0.922 158 R HN 0.494 nan 8.270 nan 0.000 0.457 159 D N -1.191 119.276 120.400 0.112 0.000 2.379 159 D HA 0.098 4.738 4.640 -0.001 0.000 0.208 159 D C 0.043 176.416 176.300 0.121 0.000 1.065 159 D CA 0.205 54.320 54.000 0.191 0.000 0.848 159 D CB 0.352 41.325 40.800 0.288 0.000 0.949 159 D HN 0.104 nan 8.370 nan 0.000 0.509 160 c N 0.849 119.490 118.600 0.069 0.000 2.354 160 c HA 0.377 4.946 4.570 -0.001 0.000 0.381 160 c C 0.552 174.648 174.090 0.010 0.000 1.240 160 c CA -0.879 55.472 56.329 0.037 0.000 2.089 160 c CB 1.308 43.823 42.510 0.008 0.000 2.234 160 c HN 0.134 nan 8.230 nan 0.000 0.544 161 Q N 0.917 120.711 119.800 -0.010 0.000 2.296 161 Q HA 0.328 4.668 4.340 -0.001 0.000 0.262 161 Q C -0.676 175.262 176.000 -0.103 0.000 0.981 161 Q CA -0.260 55.517 55.803 -0.044 0.000 0.905 161 Q CB 0.668 29.381 28.738 -0.041 0.000 1.186 161 Q HN 0.451 nan 8.270 nan 0.000 0.399 162 L N 4.797 125.913 121.223 -0.179 0.000 2.315 162 L HA 0.077 4.417 4.340 -0.001 0.000 0.283 162 L C 0.284 177.010 176.870 -0.241 0.000 1.089 162 L CA 0.093 54.764 54.840 -0.281 0.000 0.833 162 L CB 0.718 42.470 42.059 -0.513 0.000 1.170 162 L HN 0.620 nan 8.230 nan 0.000 0.442 163 V N 3.087 122.901 119.914 -0.168 0.000 4.614 163 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 163 V C 1.097 177.099 176.094 -0.152 0.000 0.564 163 V CA 1.165 63.371 62.300 -0.156 0.000 0.790 163 V CB -2.716 28.989 31.823 -0.196 0.000 0.747 163 V HN 2.207 nan 8.190 nan 0.000 1.119 164 G N -0.909 107.818 108.800 -0.122 0.000 2.162 164 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.260 164 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.260 164 G C 0.020 174.862 174.900 -0.097 0.000 0.976 164 G CA 0.244 45.286 45.100 -0.097 0.000 0.655 164 G HN 1.428 nan 8.290 nan 0.000 0.533 165 L N 0.767 121.908 121.223 -0.136 0.000 2.349 165 L HA 0.424 4.763 4.340 -0.001 0.000 0.275 165 L C 1.327 178.176 176.870 -0.035 0.000 1.115 165 L CA -0.866 53.907 54.840 -0.112 0.000 0.820 165 L CB 0.911 42.798 42.059 -0.287 0.000 1.135 165 L HN 0.032 nan 8.230 nan 0.000 0.445 166 L N 2.913 124.137 121.223 0.001 0.000 2.562 166 L HA -0.024 4.315 4.340 -0.001 0.000 0.271 166 L C 0.088 177.083 176.870 0.208 0.000 1.167 166 L CA 0.185 55.026 54.840 0.001 0.000 0.917 166 L CB -0.040 41.872 42.059 -0.245 0.000 1.187 166 L HN 0.568 nan 8.230 nan 0.000 0.482 167 D N 3.910 124.446 120.400 0.226 0.000 2.325 167 D HA 0.290 4.930 4.640 -0.001 0.000 0.251 167 D C -0.200 176.236 176.300 0.226 0.000 1.196 167 D CA -0.250 53.881 54.000 0.218 0.000 0.866 167 D CB 0.764 41.648 40.800 0.141 0.000 1.101 167 D HN 0.262 nan 8.370 nan 0.000 0.476 168 L N 2.561 123.800 121.223 0.027 0.000 2.416 168 L HA 0.281 4.620 4.340 -0.001 0.000 0.272 168 L C 0.637 177.419 176.870 -0.147 0.000 1.161 168 L CA -0.688 53.979 54.840 -0.288 0.000 0.845 168 L CB 0.872 42.709 42.059 -0.370 0.000 1.119 168 L HN 0.479 nan 8.230 nan 0.000 0.464 169 A N 4.801 127.500 122.820 -0.202 0.000 2.915 169 A HA 0.287 4.606 4.320 -0.001 0.000 0.292 169 A C 0.899 178.466 177.584 -0.029 0.000 1.632 169 A CA -0.340 51.669 52.037 -0.046 0.000 1.337 169 A CB -0.372 18.618 19.000 -0.017 0.000 1.111 169 A HN 0.822 nan 8.150 nan 0.000 0.569 170 L N 1.039 122.270 121.223 0.013 0.000 2.633 170 L HA -0.106 4.234 4.340 -0.001 0.000 0.235 170 L C 2.587 179.482 176.870 0.042 0.000 1.163 170 L CA 1.105 55.961 54.840 0.027 0.000 0.859 170 L CB -0.016 42.077 42.059 0.056 0.000 0.973 170 L HN 0.844 nan 8.230 nan 0.000 0.451 171 E N 0.432 120.657 120.200 0.041 0.000 2.285 171 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 171 E C 0.193 176.808 176.600 0.026 0.000 0.997 171 E CA 0.320 56.730 56.400 0.016 0.000 0.845 171 E CB -0.017 29.674 29.700 -0.015 0.000 0.782 171 E HN 0.353 nan 8.360 nan 0.000 0.491 172 K N 1.893 122.319 120.400 0.044 0.000 2.349 172 K HA 0.027 4.346 4.320 -0.001 0.000 0.288 172 K C 0.084 176.737 176.600 0.088 0.000 1.058 172 K CA 0.186 56.519 56.287 0.077 0.000 0.953 172 K CB 1.104 33.672 32.500 0.115 0.000 0.997 172 K HN -0.042 nan 8.250 nan 0.000 0.477 173 D N 2.094 122.547 120.400 0.089 0.000 2.221 173 D HA -0.237 4.402 4.640 -0.001 0.000 0.204 173 D C 1.470 177.836 176.300 0.111 0.000 0.982 173 D CA 1.315 55.362 54.000 0.078 0.000 0.857 173 D CB 0.056 40.897 40.800 0.068 0.000 0.934 173 D HN 0.628 nan 8.370 nan 0.000 0.475 174 Y N 0.018 120.353 120.300 0.058 0.000 2.200 174 Y HA -0.131 4.419 4.550 -0.001 0.000 0.290 174 Y C 1.975 177.938 175.900 0.105 0.000 1.137 174 Y CA 1.275 59.425 58.100 0.084 0.000 1.163 174 Y CB -0.332 38.200 38.460 0.120 0.000 0.988 174 Y HN -0.082 nan 8.280 nan 0.000 0.518 175 V N 1.536 121.524 119.914 0.124 0.000 2.270 175 V HA -0.280 3.839 4.120 -0.001 0.000 0.245 175 V C 2.430 178.510 176.094 -0.022 0.000 1.043 175 V CA 2.215 64.551 62.300 0.060 0.000 1.014 175 V CB -0.648 31.181 31.823 0.010 0.000 0.645 175 V HN 0.358 nan 8.190 nan 0.000 0.447 176 R N 0.407 120.896 120.500 -0.018 0.000 2.117 176 R HA -0.152 4.187 4.340 -0.001 0.000 0.243 176 R C 2.408 178.659 176.300 -0.082 0.000 1.143 176 R CA 1.846 57.921 56.100 -0.042 0.000 0.968 176 R CB -0.815 29.473 30.300 -0.019 0.000 0.863 176 R HN 0.490 nan 8.270 nan 0.000 0.444 177 S N 0.556 116.199 115.700 -0.095 0.000 2.387 177 S HA -0.000 4.469 4.470 -0.001 0.000 0.226 177 S C 1.997 176.488 174.600 -0.180 0.000 1.026 177 S CA 0.800 58.926 58.200 -0.122 0.000 0.972 177 S CB 0.003 63.149 63.200 -0.089 0.000 0.814 177 S HN 0.153 nan 8.310 nan 0.000 0.477 178 M N 1.210 120.658 119.600 -0.253 0.000 2.117 178 M HA 0.026 4.506 4.480 -0.001 0.000 0.262 178 M C 2.031 178.204 176.300 -0.211 0.000 1.065 178 M CA 1.325 56.475 55.300 -0.250 0.000 1.114 178 M CB -1.270 31.152 32.600 -0.297 0.000 1.361 178 M HN 0.296 nan 8.290 nan 0.000 0.408 179 I N -0.051 120.405 120.570 -0.191 0.000 2.179 179 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 179 I C 2.558 178.518 176.117 -0.262 0.000 1.088 179 I CA 1.169 62.306 61.300 -0.270 0.000 1.357 179 I CB -0.573 37.324 38.000 -0.173 0.000 1.051 179 I HN 0.208 nan 8.210 nan 0.000 0.409 180 A N 0.576 123.268 122.820 -0.215 0.000 1.908 180 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 180 A C 1.909 179.349 177.584 -0.241 0.000 1.181 180 A CA 2.152 54.054 52.037 -0.225 0.000 0.627 180 A CB -0.613 18.291 19.000 -0.159 0.000 0.818 180 A HN 0.357 nan 8.150 nan 0.000 0.445 181 D N -1.646 118.640 120.400 -0.189 0.000 2.144 181 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 181 D C 1.666 177.877 176.300 -0.149 0.000 0.984 181 D CA 1.579 55.485 54.000 -0.156 0.000 0.834 181 D CB -0.494 40.245 40.800 -0.103 0.000 0.955 181 D HN 0.604 nan 8.370 nan 0.000 0.465 182 Y N 1.722 121.822 120.300 -0.333 0.000 2.114 182 Y HA -0.150 4.400 4.550 -0.001 0.000 0.284 182 Y C 2.112 177.826 175.900 -0.311 0.000 1.143 182 Y CA 1.297 59.177 58.100 -0.367 0.000 1.135 182 Y CB -0.718 37.312 38.460 -0.716 0.000 0.980 182 Y HN -0.091 nan 8.280 nan 0.000 0.499 183 L N 0.273 121.100 121.223 -0.660 0.000 2.042 183 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 183 L C 2.218 178.874 176.870 -0.358 0.000 1.076 183 L CA 1.577 55.978 54.840 -0.733 0.000 0.749 183 L CB -0.805 40.745 42.059 -0.849 0.000 0.893 183 L HN 0.262 nan 8.230 nan 0.000 0.432 184 N N 0.362 118.849 118.700 -0.356 0.000 2.223 184 N HA -0.195 4.545 4.740 -0.001 0.000 0.185 184 N C 1.771 177.141 175.510 -0.233 0.000 1.016 184 N CA 1.100 53.904 53.050 -0.410 0.000 0.863 184 N CB -0.136 37.927 38.487 -0.705 0.000 0.983 184 N HN 0.341 nan 8.380 nan 0.000 0.429 185 K N 0.286 120.585 120.400 -0.167 0.000 2.097 185 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 185 K C 1.548 178.129 176.600 -0.031 0.000 1.050 185 K CA 0.715 56.965 56.287 -0.062 0.000 0.938 185 K CB 0.050 32.528 32.500 -0.036 0.000 0.718 185 K HN -0.058 nan 8.250 nan 0.000 0.442 186 L N 1.482 122.652 121.223 -0.088 0.000 2.027 186 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 186 L C 2.206 179.103 176.870 0.046 0.000 1.074 186 L CA 1.457 56.290 54.840 -0.011 0.000 0.745 186 L CB -0.668 41.368 42.059 -0.039 0.000 0.898 186 L HN 0.224 nan 8.230 nan 0.000 0.433 187 I N -0.365 120.236 120.570 0.050 0.000 2.163 187 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 187 I C 2.030 178.200 176.117 0.088 0.000 1.085 187 I CA 1.325 62.646 61.300 0.036 0.000 1.347 187 I CB -0.372 37.657 38.000 0.049 0.000 1.044 187 I HN 0.259 nan 8.210 nan 0.000 0.408 188 D N 0.777 121.246 120.400 0.114 0.000 2.178 188 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 188 D C 2.203 178.607 176.300 0.173 0.000 0.980 188 D CA 1.206 55.302 54.000 0.161 0.000 0.842 188 D CB -0.166 40.733 40.800 0.164 0.000 0.948 188 D HN 0.360 nan 8.370 nan 0.000 0.472 189 I N -0.510 120.150 120.570 0.150 0.000 2.394 189 I HA -0.102 4.068 4.170 -0.001 0.000 0.251 189 I C 1.658 177.899 176.117 0.207 0.000 1.136 189 I CA 1.359 62.764 61.300 0.174 0.000 1.425 189 I CB 0.071 38.178 38.000 0.179 0.000 1.079 189 I HN 0.180 nan 8.210 nan 0.000 0.425 190 G N -0.138 108.759 108.800 0.161 0.000 2.507 190 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.205 190 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.205 190 G C 0.067 174.941 174.900 -0.044 0.000 0.996 190 G CA -0.509 44.676 45.100 0.141 0.000 0.776 190 G HN 0.023 nan 8.290 nan 0.000 0.532 191 V N 1.314 121.165 119.914 -0.105 0.000 2.740 191 V HA 0.450 4.569 4.120 -0.001 0.000 0.303 191 V C 1.650 177.524 176.094 -0.366 0.000 1.054 191 V CA 1.147 63.284 62.300 -0.272 0.000 1.106 191 V CB 1.526 33.178 31.823 -0.285 0.000 0.957 191 V HN 0.761 nan 8.190 nan 0.000 0.486 192 A N 3.363 125.896 122.820 -0.480 0.000 2.195 192 A HA 0.647 4.967 4.320 -0.001 0.000 0.210 192 A C 0.924 178.301 177.584 -0.345 0.000 1.165 192 A CA 0.851 52.605 52.037 -0.471 0.000 0.806 192 A CB -0.001 18.813 19.000 -0.310 0.000 0.847 192 A HN 1.279 nan 8.150 nan 0.000 0.482 193 G N -2.065 106.437 108.800 -0.496 0.000 2.340 193 G HA2 0.485 4.444 3.960 -0.001 0.000 0.299 193 G HA3 0.485 4.444 3.960 -0.001 0.000 0.299 193 G C -1.614 172.842 174.900 -0.739 0.000 1.291 193 G CA -0.689 44.210 45.100 -0.336 0.000 0.841 193 G HN 0.198 nan 8.290 nan 0.000 0.500 194 F N -0.589 119.325 119.950 -0.061 0.000 2.613 194 F HA 0.696 5.222 4.527 -0.001 0.000 0.310 194 F C 0.180 175.540 175.800 -0.732 0.000 1.085 194 F CA -0.840 57.005 58.000 -0.259 0.000 0.945 194 F CB 2.545 41.402 39.000 -0.239 0.000 1.298 194 F HN 0.474 nan 8.300 nan 0.000 0.455 195 R N 2.972 123.127 120.500 -0.576 0.000 2.207 195 R HA 0.508 4.848 4.340 -0.001 0.000 0.334 195 R C -1.195 174.900 176.300 -0.342 0.000 1.013 195 R CA -0.522 54.985 56.100 -0.989 0.000 0.858 195 R CB 0.452 30.399 30.300 -0.589 0.000 1.094 195 R HN 0.542 nan 8.270 nan 0.000 0.457 196 I N 4.277 124.672 120.570 -0.291 0.000 2.308 196 I HA 0.047 4.217 4.170 -0.001 0.000 0.293 196 I C 0.269 176.362 176.117 -0.041 0.000 1.078 196 I CA -0.379 60.846 61.300 -0.125 0.000 1.292 196 I CB 0.392 38.327 38.000 -0.110 0.000 1.423 196 I HN 0.654 nan 8.210 nan 0.000 0.493 197 D N 5.645 126.067 120.400 0.037 0.000 2.389 197 D HA 0.355 4.995 4.640 -0.001 0.000 0.247 197 D C 0.874 177.246 176.300 0.120 0.000 1.128 197 D CA 0.320 54.397 54.000 0.129 0.000 0.884 197 D CB 0.820 41.774 40.800 0.256 0.000 1.194 197 D HN 0.773 nan 8.370 nan 0.000 0.441 198 A N 2.813 125.721 122.820 0.147 0.000 2.745 198 A HA -0.235 4.085 4.320 -0.001 0.000 0.296 198 A C 1.830 179.483 177.584 0.116 0.000 1.500 198 A CA 1.119 53.276 52.037 0.200 0.000 0.766 198 A CB -2.139 17.043 19.000 0.303 0.000 1.030 198 A HN 0.459 nan 8.150 nan 0.000 0.489 199 S N -0.569 115.114 115.700 -0.030 0.000 2.400 199 S HA -0.200 4.270 4.470 -0.001 0.000 0.232 199 S C 1.798 176.246 174.600 -0.254 0.000 1.025 199 S CA 1.795 59.899 58.200 -0.161 0.000 0.993 199 S CB -0.169 62.828 63.200 -0.339 0.000 0.808 199 S HN 0.925 nan 8.310 nan 0.000 0.478 200 K N 0.845 121.056 120.400 -0.314 0.000 2.281 200 K HA -0.128 4.192 4.320 -0.001 0.000 0.203 200 K C 1.144 177.472 176.600 -0.454 0.000 1.046 200 K CA 1.236 57.305 56.287 -0.364 0.000 0.938 200 K CB -0.101 32.160 32.500 -0.398 0.000 0.737 200 K HN 0.459 nan 8.250 nan 0.000 0.458 201 H N -0.503 118.523 119.070 -0.074 0.000 2.524 201 H HA 0.217 4.772 4.556 -0.001 0.000 0.280 201 H C -0.089 175.164 175.328 -0.126 0.000 1.018 201 H CA 0.300 56.288 56.048 -0.099 0.000 1.165 201 H CB 0.059 29.808 29.762 -0.022 0.000 1.411 201 H HN 0.201 nan 8.280 nan 0.000 0.569 202 M N -0.446 119.110 119.600 -0.073 0.000 2.572 202 M HA 0.214 4.694 4.480 -0.001 0.000 0.299 202 M C -1.188 175.034 176.300 -0.131 0.000 1.205 202 M CA -0.879 54.391 55.300 -0.050 0.000 0.876 202 M CB 2.541 35.186 32.600 0.075 0.000 1.728 202 M HN -0.017 nan 8.290 nan 0.000 0.458 203 W N 1.553 122.869 121.300 0.026 0.000 2.238 203 W HA 0.300 4.959 4.660 -0.001 0.000 0.321 203 W C -1.836 174.653 176.519 -0.050 0.000 1.293 203 W CA -1.036 56.281 57.345 -0.047 0.000 1.204 203 W CB -0.224 29.188 29.460 -0.079 0.000 1.167 203 W HN 0.464 nan 8.180 nan 0.000 0.553 204 P HA -0.216 nan 4.420 nan 0.000 0.216 204 P C 1.708 179.021 177.300 0.022 0.000 1.150 204 P CA 2.505 65.528 63.100 -0.129 0.000 0.843 204 P CB 0.119 31.581 31.700 -0.398 0.000 0.787 205 G N -0.503 108.335 108.800 0.063 0.000 2.408 205 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.217 205 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.217 205 G C 1.210 176.144 174.900 0.058 0.000 1.150 205 G CA 0.738 45.865 45.100 0.045 0.000 0.776 205 G HN 0.180 nan 8.290 nan 0.000 0.542 206 D N 0.572 121.038 120.400 0.110 0.000 2.178 206 D HA -0.040 4.600 4.640 -0.001 0.000 0.202 206 D C 2.517 178.853 176.300 0.059 0.000 0.974 206 D CA 0.360 54.414 54.000 0.090 0.000 0.841 206 D CB -0.069 40.822 40.800 0.152 0.000 0.953 206 D HN 0.368 nan 8.370 nan 0.000 0.478 207 I N 0.653 121.267 120.570 0.075 0.000 2.252 207 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 207 I C 2.427 178.554 176.117 0.017 0.000 1.102 207 I CA 0.895 62.222 61.300 0.046 0.000 1.385 207 I CB -0.130 37.926 38.000 0.093 0.000 1.064 207 I HN -0.061 nan 8.210 nan 0.000 0.414 208 K N 1.493 121.909 120.400 0.027 0.000 2.057 208 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 208 K C 2.232 178.831 176.600 -0.002 0.000 1.049 208 K CA 1.511 57.804 56.287 0.011 0.000 0.931 208 K CB -0.139 32.372 32.500 0.018 0.000 0.714 208 K HN 0.266 nan 8.250 nan 0.000 0.440 209 A N 0.617 123.439 122.820 0.002 0.000 1.917 209 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 209 A C 2.232 179.803 177.584 -0.021 0.000 1.182 209 A CA 1.912 53.946 52.037 -0.005 0.000 0.633 209 A CB -0.701 18.300 19.000 0.001 0.000 0.819 209 A HN 0.199 nan 8.150 nan 0.000 0.448 210 V N 0.066 119.961 119.914 -0.032 0.000 2.379 210 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 210 V C 2.525 178.570 176.094 -0.082 0.000 1.044 210 V CA 1.797 64.057 62.300 -0.067 0.000 1.036 210 V CB -0.726 31.045 31.823 -0.087 0.000 0.664 210 V HN 0.578 nan 8.190 nan 0.000 0.453 211 L N -0.247 120.936 121.223 -0.067 0.000 2.131 211 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 211 L C 2.305 179.150 176.870 -0.041 0.000 1.092 211 L CA 1.354 56.155 54.840 -0.065 0.000 0.759 211 L CB -0.849 41.179 42.059 -0.051 0.000 0.903 211 L HN 0.331 nan 8.230 nan 0.000 0.435 212 D N 0.729 121.113 120.400 -0.027 0.000 2.182 212 D HA -0.166 4.474 4.640 -0.001 0.000 0.201 212 D C 1.909 178.205 176.300 -0.006 0.000 0.986 212 D CA 1.240 55.233 54.000 -0.011 0.000 0.847 212 D CB -0.036 40.761 40.800 -0.005 0.000 0.942 212 D HN 0.342 nan 8.370 nan 0.000 0.467 213 K N -0.042 120.345 120.400 -0.021 0.000 2.487 213 K HA 0.111 4.431 4.320 -0.001 0.000 0.192 213 K C 0.575 177.171 176.600 -0.008 0.000 1.027 213 K CA -0.054 56.225 56.287 -0.013 0.000 1.054 213 K CB 0.355 32.830 32.500 -0.041 0.000 0.824 213 K HN 0.124 nan 8.250 nan 0.000 0.510 214 L N 1.507 122.718 121.223 -0.019 0.000 2.397 214 L HA 0.112 4.451 4.340 -0.001 0.000 0.271 214 L C 0.695 177.628 176.870 0.104 0.000 1.148 214 L CA -0.271 54.559 54.840 -0.016 0.000 0.825 214 L CB 0.325 42.370 42.059 -0.022 0.000 1.117 214 L HN 0.230 nan 8.230 nan 0.000 0.456 215 H N 1.384 120.444 119.070 -0.016 0.000 2.671 215 H HA 0.109 4.664 4.556 -0.001 0.000 0.372 215 H C -0.181 175.136 175.328 -0.019 0.000 1.227 215 H CA -0.937 55.104 56.048 -0.012 0.000 1.426 215 H CB 0.750 30.509 29.762 -0.006 0.000 1.480 215 H HN 0.531 nan 8.280 nan 0.000 0.611 216 N N 0.563 119.321 118.700 0.098 0.000 2.445 216 N HA 0.117 4.856 4.740 -0.001 0.000 0.264 216 N C -0.232 175.285 175.510 0.013 0.000 1.227 216 N CA -0.393 52.672 53.050 0.025 0.000 0.963 216 N CB 0.618 39.110 38.487 0.008 0.000 1.188 216 N HN 0.310 nan 8.380 nan 0.000 0.491 217 L N 1.041 122.217 121.223 -0.078 0.000 2.467 217 L HA 0.092 4.432 4.340 -0.001 0.000 0.270 217 L C 1.156 178.074 176.870 0.081 0.000 1.205 217 L CA -0.437 54.310 54.840 -0.155 0.000 0.828 217 L CB 0.133 41.777 42.059 -0.693 0.000 1.101 217 L HN 0.477 nan 8.230 nan 0.000 0.479 218 N N 1.361 120.198 118.700 0.228 0.000 2.414 218 N HA -0.085 4.655 4.740 -0.001 0.000 0.268 218 N C 1.030 176.745 175.510 0.343 0.000 1.286 218 N CA 0.318 53.552 53.050 0.308 0.000 0.896 218 N CB 0.934 39.679 38.487 0.431 0.000 1.093 218 N HN 0.702 nan 8.380 nan 0.000 0.480 219 T N 0.537 115.176 114.554 0.142 0.000 3.155 219 T HA -0.047 4.302 4.350 -0.001 0.000 0.264 219 T C 1.244 175.904 174.700 -0.067 0.000 1.160 219 T CA 0.802 62.947 62.100 0.076 0.000 1.075 219 T CB -0.386 68.496 68.868 0.023 0.000 0.921 219 T HN 0.521 nan 8.240 nan 0.000 0.533 220 N N -0.300 118.263 118.700 -0.229 0.000 2.270 220 N HA 0.018 4.758 4.740 -0.001 0.000 0.181 220 N C 0.973 176.067 175.510 -0.694 0.000 1.016 220 N CA 1.012 53.677 53.050 -0.642 0.000 0.870 220 N CB 0.048 37.753 38.487 -1.303 0.000 0.979 220 N HN 0.540 nan 8.380 nan 0.000 0.431 221 W N -1.014 120.223 121.300 -0.105 0.000 2.835 221 W HA 0.300 4.960 4.660 0.000 0.000 0.278 221 W C -0.395 175.818 176.519 -0.509 0.000 1.075 221 W CA -0.246 56.881 57.345 -0.364 0.000 1.439 221 W CB 0.161 29.260 29.460 -0.602 0.000 0.927 221 W HN -0.152 nan 8.180 nan 0.000 0.604 222 F N 0.919 120.976 119.950 0.179 0.000 2.538 222 F HA 0.507 5.034 4.527 -0.000 0.000 0.325 222 F C -2.044 173.784 175.800 0.046 0.000 1.066 222 F CA -2.691 55.369 58.000 0.099 0.000 0.946 222 F CB 0.114 39.168 39.000 0.090 0.000 1.199 222 F HN -0.486 nan 8.300 nan 0.000 0.473 223 P HA 0.191 nan 4.420 nan 0.000 0.272 223 P C -0.888 176.479 177.300 0.112 0.000 1.223 223 P CA -0.308 62.864 63.100 0.121 0.000 0.784 223 P CB 0.503 32.261 31.700 0.096 0.000 0.923 224 A N 1.986 124.846 122.820 0.065 0.000 2.466 224 A HA 0.442 4.761 4.320 -0.001 0.000 0.238 224 A C 1.411 179.018 177.584 0.039 0.000 1.074 224 A CA 0.577 52.641 52.037 0.046 0.000 0.774 224 A CB -1.291 17.724 19.000 0.024 0.000 1.015 224 A HN 0.878 nan 8.150 nan 0.000 0.498 225 G N 0.899 109.715 108.800 0.027 0.000 2.143 225 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.248 225 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.248 225 G C 0.344 175.255 174.900 0.017 0.000 0.991 225 G CA 0.395 45.506 45.100 0.019 0.000 0.689 225 G HN 1.156 nan 8.290 nan 0.000 0.522 226 S N 1.153 116.863 115.700 0.016 0.000 2.499 226 S HA 0.533 5.003 4.470 -0.001 0.000 0.275 226 S C 0.720 175.289 174.600 -0.051 0.000 1.257 226 S CA -0.566 57.628 58.200 -0.011 0.000 1.050 226 S CB 0.992 64.182 63.200 -0.016 0.000 0.937 226 S HN 0.406 nan 8.310 nan 0.000 0.490 227 R N 3.650 124.129 120.500 -0.036 0.000 2.404 227 R HA 0.363 4.703 4.340 -0.001 0.000 0.291 227 R C -2.516 173.753 176.300 -0.052 0.000 1.025 227 R CA -2.278 53.803 56.100 -0.032 0.000 0.991 227 R CB 0.160 30.453 30.300 -0.012 0.000 1.053 227 R HN 0.413 nan 8.270 nan 0.000 0.479 228 P HA -0.034 nan 4.420 nan 0.000 0.269 228 P C -0.441 176.903 177.300 0.073 0.000 1.209 228 P CA -0.171 62.905 63.100 -0.040 0.000 0.776 228 P CB 0.395 32.099 31.700 0.007 0.000 0.876 229 F N 3.402 123.324 119.950 -0.048 0.000 2.456 229 F HA 0.362 4.889 4.527 -0.001 0.000 0.358 229 F C -0.413 175.421 175.800 0.057 0.000 1.095 229 F CA -0.781 57.221 58.000 0.003 0.000 1.216 229 F CB -0.049 38.987 39.000 0.060 0.000 1.125 229 F HN 0.074 nan 8.300 nan 0.000 0.549 230 I N 8.183 128.526 120.570 -0.378 0.000 2.436 230 I HA 0.341 4.511 4.170 -0.001 0.000 0.289 230 I C -1.182 174.640 176.117 -0.492 0.000 1.010 230 I CA -0.565 60.502 61.300 -0.388 0.000 1.098 230 I CB 1.392 39.287 38.000 -0.176 0.000 1.266 230 I HN 0.409 nan 8.210 nan 0.000 0.434 231 F N 3.696 123.320 119.950 -0.543 0.000 2.536 231 F HA 0.756 5.282 4.527 -0.001 0.000 0.322 231 F C -0.688 175.022 175.800 -0.150 0.000 1.144 231 F CA -0.902 56.878 58.000 -0.366 0.000 0.924 231 F CB 0.952 39.701 39.000 -0.420 0.000 1.181 231 F HN 0.364 nan 8.300 nan 0.000 0.438 232 Q N 2.533 122.351 119.800 0.031 0.000 2.257 232 Q HA 0.215 4.554 4.340 -0.001 0.000 0.255 232 Q C -0.520 175.507 176.000 0.045 0.000 0.920 232 Q CA -0.701 55.088 55.803 -0.023 0.000 0.927 232 Q CB 2.169 30.881 28.738 -0.044 0.000 1.229 232 Q HN 0.731 nan 8.270 nan 0.000 0.433 233 E N 3.206 123.432 120.200 0.043 0.000 2.029 233 E HA 0.159 4.509 4.350 -0.001 0.000 0.276 233 E C -1.307 175.319 176.600 0.044 0.000 1.163 233 E CA -0.192 56.300 56.400 0.153 0.000 0.909 233 E CB 0.429 30.236 29.700 0.178 0.000 1.046 233 E HN 0.328 nan 8.360 nan 0.000 0.406 234 V N 7.250 127.208 119.914 0.072 0.000 2.443 234 V HA 0.302 4.421 4.120 -0.001 0.000 0.293 234 V C 0.105 176.229 176.094 0.050 0.000 1.021 234 V CA -0.673 61.573 62.300 -0.091 0.000 0.848 234 V CB 1.444 33.109 31.823 -0.263 0.000 0.998 234 V HN 0.606 nan 8.190 nan 0.000 0.424 235 I N 4.395 124.885 120.570 -0.134 0.000 2.291 235 I HA 0.372 4.541 4.170 -0.001 0.000 0.292 235 I C -0.481 175.565 176.117 -0.119 0.000 1.064 235 I CA 0.240 61.366 61.300 -0.291 0.000 1.269 235 I CB 0.778 38.419 38.000 -0.598 0.000 1.418 235 I HN 0.591 nan 8.210 nan 0.000 0.485 236 D N 7.254 127.656 120.400 0.003 0.000 2.402 236 D HA 0.277 4.916 4.640 -0.001 0.000 0.252 236 D C 0.033 176.365 176.300 0.053 0.000 1.294 236 D CA -0.400 53.610 54.000 0.017 0.000 0.948 236 D CB 1.210 42.034 40.800 0.040 0.000 1.202 236 D HN 0.384 nan 8.370 nan 0.000 0.561 237 L N 2.781 124.023 121.223 0.031 0.000 2.611 237 L HA 0.481 4.821 4.340 -0.001 0.000 0.229 237 L C 1.056 177.962 176.870 0.060 0.000 1.137 237 L CA 0.178 55.054 54.840 0.059 0.000 0.901 237 L CB -0.488 41.600 42.059 0.049 0.000 1.098 237 L HN 0.680 nan 8.230 nan 0.000 0.456 238 G N -0.803 108.025 108.800 0.047 0.000 2.712 238 G HA2 0.148 4.108 3.960 -0.001 0.000 0.686 238 G HA3 0.148 4.108 3.960 -0.001 0.000 0.686 238 G C 0.417 175.333 174.900 0.028 0.000 1.181 238 G CA -0.493 44.633 45.100 0.044 0.000 0.762 238 G HN 0.464 nan 8.290 nan 0.000 0.641 239 G N -0.056 108.758 108.800 0.023 0.000 2.198 239 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.257 239 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.257 239 G C 0.121 175.032 174.900 0.017 0.000 1.042 239 G CA 1.443 46.553 45.100 0.018 0.000 0.791 239 G HN 1.217 nan 8.290 nan 0.000 0.502 240 E N -1.273 118.938 120.200 0.018 0.000 2.299 240 E HA 0.698 5.047 4.350 -0.001 0.000 0.265 240 E C 1.268 177.882 176.600 0.024 0.000 0.911 240 E CA -0.540 55.873 56.400 0.022 0.000 0.789 240 E CB 1.508 31.216 29.700 0.014 0.000 1.246 240 E HN 0.364 nan 8.360 nan 0.000 0.427 241 A N 1.833 124.672 122.820 0.033 0.000 1.902 241 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 241 A C 0.962 178.548 177.584 0.003 0.000 1.181 241 A CA 1.025 53.076 52.037 0.024 0.000 0.623 241 A CB -0.305 18.715 19.000 0.033 0.000 0.818 241 A HN 0.516 nan 8.150 nan 0.000 0.443 242 I N 0.625 121.194 120.570 -0.002 0.000 2.353 242 I HA 0.263 4.433 4.170 -0.001 0.000 0.293 242 I C -0.360 175.768 176.117 0.018 0.000 0.992 242 I CA -0.161 61.133 61.300 -0.010 0.000 1.268 242 I CB 1.853 39.835 38.000 -0.031 0.000 1.387 242 I HN 0.026 nan 8.210 nan 0.000 0.478 243 S N 2.934 118.646 115.700 0.020 0.000 2.578 243 S HA 0.258 4.728 4.470 -0.001 0.000 0.301 243 S C 0.933 175.561 174.600 0.047 0.000 1.091 243 S CA -0.673 57.534 58.200 0.012 0.000 1.032 243 S CB 1.982 65.161 63.200 -0.035 0.000 1.064 243 S HN 0.658 nan 8.310 nan 0.000 0.508 244 S N 2.121 117.830 115.700 0.016 0.000 2.383 244 S HA -0.144 4.325 4.470 -0.001 0.000 0.229 244 S C 2.182 176.590 174.600 -0.320 0.000 1.030 244 S CA 1.722 59.935 58.200 0.023 0.000 1.002 244 S CB -0.423 62.838 63.200 0.103 0.000 0.829 244 S HN 0.877 nan 8.310 nan 0.000 0.467 245 S N 1.959 117.234 115.700 -0.709 0.000 2.419 245 S HA -0.160 4.310 4.470 -0.001 0.000 0.235 245 S C 1.429 175.588 174.600 -0.736 0.000 1.019 245 S CA 0.994 58.342 58.200 -1.420 0.000 0.982 245 S CB -0.538 62.254 63.200 -0.680 0.000 0.789 245 S HN 0.609 nan 8.310 nan 0.000 0.490 246 E N 0.130 120.110 120.200 -0.367 0.000 2.338 246 E HA -0.092 4.258 4.350 -0.001 0.000 0.197 246 E C 0.695 177.044 176.600 -0.418 0.000 1.007 246 E CA 0.996 57.184 56.400 -0.353 0.000 0.849 246 E CB -0.239 29.205 29.700 -0.426 0.000 0.774 246 E HN 0.783 nan 8.360 nan 0.000 0.506 247 Y N -1.554 118.670 120.300 -0.126 0.000 2.458 247 Y HA 0.095 4.644 4.550 -0.001 0.000 0.256 247 Y C 1.204 177.243 175.900 0.233 0.000 1.159 247 Y CA -0.382 57.741 58.100 0.039 0.000 1.261 247 Y CB 0.274 38.764 38.460 0.049 0.000 1.119 247 Y HN -0.006 nan 8.280 nan 0.000 0.524 248 F N -0.086 119.985 119.950 0.201 0.000 2.307 248 F HA -0.079 4.448 4.527 -0.001 0.000 0.301 248 F C 2.217 178.175 175.800 0.264 0.000 1.076 248 F CA 0.971 59.101 58.000 0.217 0.000 1.383 248 F CB -1.175 37.910 39.000 0.142 0.000 1.055 248 F HN 0.116 nan 8.300 nan 0.000 0.526 249 G N -0.774 108.239 108.800 0.356 0.000 2.623 249 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.214 249 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.214 249 G C 1.505 176.513 174.900 0.180 0.000 1.138 249 G CA 0.242 45.501 45.100 0.265 0.000 0.794 249 G HN 0.235 nan 8.290 nan 0.000 0.535 250 N N 0.494 119.290 118.700 0.159 0.000 2.405 250 N HA 0.248 4.988 4.740 -0.001 0.000 0.175 250 N C 1.140 176.603 175.510 -0.078 0.000 1.051 250 N CA 0.981 54.061 53.050 0.050 0.000 0.899 250 N CB 0.960 39.507 38.487 0.101 0.000 1.000 250 N HN 0.455 nan 8.380 nan 0.000 0.451 251 G N -0.295 108.481 108.800 -0.041 0.000 2.339 251 G HA2 0.047 4.006 3.960 -0.001 0.000 0.275 251 G HA3 0.047 4.006 3.960 -0.001 0.000 0.275 251 G C -1.311 173.711 174.900 0.205 0.000 1.323 251 G CA -0.993 43.961 45.100 -0.244 0.000 0.927 251 G HN 0.026 nan 8.290 nan 0.000 0.486 252 R N -1.177 119.434 120.500 0.185 0.000 2.707 252 R HA 0.568 4.908 4.340 -0.001 0.000 0.270 252 R C -0.395 176.037 176.300 0.221 0.000 1.083 252 R CA -0.214 56.030 56.100 0.241 0.000 1.182 252 R CB 0.964 31.391 30.300 0.211 0.000 1.084 252 R HN 0.362 nan 8.270 nan 0.000 0.528 253 V N 0.476 120.536 119.914 0.244 0.000 2.789 253 V HA 0.194 4.314 4.120 -0.001 0.000 0.311 253 V C -0.081 176.143 176.094 0.218 0.000 1.073 253 V CA -1.037 61.415 62.300 0.253 0.000 0.921 253 V CB 2.172 34.208 31.823 0.355 0.000 1.009 253 V HN 0.961 nan 8.190 nan 0.000 0.426 254 T N 0.261 114.961 114.554 0.243 0.000 2.817 254 T HA 0.278 4.628 4.350 -0.001 0.000 0.295 254 T C -0.134 174.671 174.700 0.174 0.000 0.958 254 T CA -0.247 62.004 62.100 0.252 0.000 1.157 254 T CB 0.752 69.819 68.868 0.332 0.000 0.898 254 T HN 0.673 nan 8.240 nan 0.000 0.536 255 E N 2.539 122.713 120.200 -0.042 0.000 1.986 255 E HA 0.310 4.660 4.350 -0.001 0.000 0.264 255 E C -0.371 176.012 176.600 -0.361 0.000 1.023 255 E CA -0.961 55.355 56.400 -0.139 0.000 0.834 255 E CB -0.511 29.077 29.700 -0.186 0.000 1.111 255 E HN 0.673 nan 8.360 nan 0.000 0.417 256 F N 2.523 122.399 119.950 -0.124 0.000 2.502 256 F HA 0.041 4.568 4.527 -0.001 0.000 0.298 256 F C 1.730 177.441 175.800 -0.149 0.000 1.111 256 F CA 0.643 58.575 58.000 -0.113 0.000 1.445 256 F CB 0.178 39.206 39.000 0.047 0.000 1.081 256 F HN 0.385 nan 8.300 nan 0.000 0.558 257 K N -0.912 119.444 120.400 -0.073 0.000 2.148 257 K HA -0.211 4.109 4.320 -0.001 0.000 0.204 257 K C 1.803 178.243 176.600 -0.265 0.000 1.050 257 K CA 1.213 57.432 56.287 -0.114 0.000 0.942 257 K CB -0.400 32.012 32.500 -0.147 0.000 0.724 257 K HN 0.232 nan 8.250 nan 0.000 0.446 258 Y N 1.251 121.103 120.300 -0.747 0.000 2.030 258 Y HA -0.258 4.292 4.550 -0.001 0.000 0.274 258 Y C 2.391 178.209 175.900 -0.137 0.000 1.153 258 Y CA 2.094 59.825 58.100 -0.615 0.000 1.115 258 Y CB -0.744 37.317 38.460 -0.666 0.000 0.969 258 Y HN 0.065 nan 8.280 nan 0.000 0.488 259 G N -0.929 107.859 108.800 -0.021 0.000 2.422 259 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 259 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 259 G C 1.737 176.668 174.900 0.052 0.000 1.140 259 G CA 0.826 45.939 45.100 0.021 0.000 0.775 259 G HN 0.613 nan 8.290 nan 0.000 0.545 260 A N 0.692 123.558 122.820 0.077 0.000 1.897 260 A HA 0.091 4.410 4.320 -0.001 0.000 0.215 260 A C 2.295 179.951 177.584 0.120 0.000 1.181 260 A CA 1.841 53.947 52.037 0.114 0.000 0.620 260 A CB -0.253 18.832 19.000 0.142 0.000 0.821 260 A HN 0.353 nan 8.150 nan 0.000 0.443 261 K N -0.959 119.546 120.400 0.174 0.000 2.062 261 K HA 0.011 4.331 4.320 -0.001 0.000 0.205 261 K C 1.863 178.503 176.600 0.067 0.000 1.051 261 K CA 1.071 57.515 56.287 0.261 0.000 0.941 261 K CB -0.265 32.556 32.500 0.536 0.000 0.719 261 K HN 0.344 nan 8.250 nan 0.000 0.440 262 L N 0.828 122.009 121.223 -0.070 0.000 2.083 262 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 262 L C 2.006 178.693 176.870 -0.305 0.000 1.083 262 L CA 1.850 56.433 54.840 -0.429 0.000 0.752 262 L CB -0.906 40.861 42.059 -0.488 0.000 0.899 262 L HN 0.204 nan 8.230 nan 0.000 0.433 263 G N -1.874 106.828 108.800 -0.163 0.000 2.421 263 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 263 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 263 G C 1.440 176.178 174.900 -0.269 0.000 1.171 263 G CA 1.186 46.175 45.100 -0.185 0.000 0.775 263 G HN 0.420 nan 8.290 nan 0.000 0.543 264 T N 0.817 115.286 114.554 -0.142 0.000 2.788 264 T HA -0.096 4.254 4.350 -0.001 0.000 0.268 264 T C 2.537 177.171 174.700 -0.111 0.000 1.044 264 T CA 1.207 63.259 62.100 -0.081 0.000 1.139 264 T CB -0.215 68.731 68.868 0.129 0.000 0.867 264 T HN 0.068 nan 8.240 nan 0.000 0.454 265 V N 1.156 120.988 119.914 -0.137 0.000 2.307 265 V HA -0.115 4.005 4.120 -0.001 0.000 0.245 265 V C 2.651 178.571 176.094 -0.291 0.000 1.045 265 V CA 1.293 63.481 62.300 -0.186 0.000 1.024 265 V CB -0.623 31.017 31.823 -0.305 0.000 0.651 265 V HN 0.308 nan 8.190 nan 0.000 0.449 266 V N 0.047 119.740 119.914 -0.368 0.000 2.626 266 V HA -0.161 3.959 4.120 -0.001 0.000 0.252 266 V C 2.347 178.256 176.094 -0.309 0.000 1.067 266 V CA 1.632 63.718 62.300 -0.356 0.000 1.081 266 V CB -0.829 30.774 31.823 -0.367 0.000 0.686 266 V HN 0.500 nan 8.190 nan 0.000 0.468 267 R N -0.099 120.162 120.500 -0.399 0.000 2.297 267 R HA 0.115 4.454 4.340 -0.001 0.000 0.197 267 R C 0.589 176.707 176.300 -0.302 0.000 0.943 267 R CA -0.048 55.741 56.100 -0.519 0.000 1.038 267 R CB -0.073 29.507 30.300 -1.199 0.000 0.957 267 R HN 0.369 nan 8.270 nan 0.000 0.484 268 K N -0.113 120.182 120.400 -0.175 0.000 3.150 268 K HA -0.161 4.158 4.320 -0.001 0.000 0.267 268 K C -1.050 175.681 176.600 0.217 0.000 1.028 268 K CA 0.375 56.657 56.287 -0.009 0.000 0.753 268 K CB -0.859 31.630 32.500 -0.019 0.000 1.288 268 K HN 0.141 nan 8.250 nan 0.000 0.473 269 W N 0.002 121.294 121.300 -0.013 0.000 2.436 269 W HA 0.304 4.964 4.660 -0.001 0.000 0.347 269 W C 1.347 177.881 176.519 0.025 0.000 1.136 269 W CA -0.891 56.458 57.345 0.006 0.000 1.286 269 W CB 0.975 30.442 29.460 0.011 0.000 1.253 269 W HN 0.200 nan 8.180 nan 0.000 0.617 270 S N 0.351 116.187 115.700 0.227 0.000 3.358 270 S HA -0.147 4.323 4.470 -0.001 0.000 0.309 270 S C 0.951 175.627 174.600 0.127 0.000 1.247 270 S CA 1.943 60.226 58.200 0.137 0.000 0.961 270 S CB -1.569 61.720 63.200 0.149 0.000 1.074 270 S HN 1.703 nan 8.310 nan 0.000 0.625 271 G N -0.304 108.577 108.800 0.134 0.000 2.132 271 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.234 271 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.234 271 G C -0.380 174.634 174.900 0.190 0.000 0.989 271 G CA 0.211 45.390 45.100 0.132 0.000 0.676 271 G HN 0.563 nan 8.290 nan 0.000 0.522 272 E N 0.424 120.728 120.200 0.173 0.000 2.354 272 E HA 0.540 4.890 4.350 -0.001 0.000 0.269 272 E C 0.405 176.936 176.600 -0.114 0.000 1.036 272 E CA 0.215 56.722 56.400 0.179 0.000 0.876 272 E CB 1.105 30.915 29.700 0.182 0.000 1.009 272 E HN 0.485 nan 8.360 nan 0.000 0.416 273 K N 1.948 122.049 120.400 -0.499 0.000 2.426 273 K HA 0.348 4.668 4.320 -0.001 0.000 0.251 273 K C 1.132 177.433 176.600 -0.498 0.000 0.941 273 K CA -0.525 55.378 56.287 -0.639 0.000 0.808 273 K CB 1.879 33.800 32.500 -0.964 0.000 1.265 273 K HN 0.272 nan 8.250 nan 0.000 0.432 274 M N 0.739 120.123 119.600 -0.360 0.000 2.279 274 M HA -0.167 4.313 4.480 -0.001 0.000 0.264 274 M C 1.729 177.965 176.300 -0.107 0.000 1.062 274 M CA 1.747 56.860 55.300 -0.313 0.000 1.099 274 M CB -0.277 32.115 32.600 -0.348 0.000 1.394 274 M HN 0.757 nan 8.290 nan 0.000 0.426 275 S N -0.320 115.321 115.700 -0.097 0.000 2.469 275 S HA -0.158 4.312 4.470 -0.001 0.000 0.238 275 S C 1.433 176.210 174.600 0.294 0.000 0.998 275 S CA 0.818 59.115 58.200 0.161 0.000 0.957 275 S CB -0.733 62.490 63.200 0.039 0.000 0.764 275 S HN 0.437 nan 8.310 nan 0.000 0.514 276 Y N 1.645 122.014 120.300 0.114 0.000 2.509 276 Y HA 0.294 4.843 4.550 -0.001 0.000 0.293 276 Y C 1.766 177.811 175.900 0.243 0.000 1.133 276 Y CA -0.728 57.468 58.100 0.159 0.000 1.283 276 Y CB -0.810 37.780 38.460 0.216 0.000 1.001 276 Y HN 0.305 nan 8.280 nan 0.000 0.555 277 L N -0.037 121.285 121.223 0.165 0.000 2.650 277 L HA -0.083 4.257 4.340 -0.001 0.000 0.235 277 L C 2.323 178.983 176.870 -0.350 0.000 1.149 277 L CA 0.523 55.273 54.840 -0.151 0.000 0.887 277 L CB -0.356 41.397 42.059 -0.510 0.000 1.021 277 L HN 0.108 nan 8.230 nan 0.000 0.441 278 K N 1.861 121.890 120.400 -0.619 0.000 2.103 278 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 278 K C 1.229 177.482 176.600 -0.579 0.000 1.048 278 K CA 1.735 57.267 56.287 -1.257 0.000 0.930 278 K CB 0.059 31.926 32.500 -1.055 0.000 0.716 278 K HN 0.451 nan 8.250 nan 0.000 0.444 279 N N -0.345 118.223 118.700 -0.220 0.000 2.321 279 N HA -0.085 4.654 4.740 -0.001 0.000 0.242 279 N C -0.354 175.142 175.510 -0.023 0.000 1.141 279 N CA -0.499 52.479 53.050 -0.119 0.000 0.864 279 N CB -0.602 37.852 38.487 -0.054 0.000 1.100 279 N HN 0.244 nan 8.380 nan 0.000 0.510 280 W N 1.447 122.472 121.300 -0.459 0.000 2.293 280 W HA 0.291 4.950 4.660 -0.001 0.000 0.342 280 W C 0.550 176.643 176.519 -0.710 0.000 1.274 280 W CA 2.071 58.879 57.345 -0.894 0.000 1.290 280 W CB 0.431 29.324 29.460 -0.945 0.000 1.176 280 W HN 0.442 nan 8.180 nan 0.000 0.570 281 G N 3.820 111.736 108.800 -1.474 0.000 2.456 281 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.204 281 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.204 281 G C 0.343 174.723 174.900 -0.867 0.000 1.193 281 G CA 0.135 44.485 45.100 -1.251 0.000 1.220 281 G HN 0.466 nan 8.290 nan 0.000 0.565 282 E N 0.841 120.849 120.200 -0.319 0.000 2.160 282 E HA 0.071 4.421 4.350 -0.001 0.000 0.195 282 E C 2.538 179.020 176.600 -0.197 0.000 0.991 282 E CA 1.815 58.137 56.400 -0.130 0.000 0.810 282 E CB -0.623 29.081 29.700 0.007 0.000 0.742 282 E HN 0.812 nan 8.360 nan 0.000 0.466 283 G N -0.394 108.283 108.800 -0.205 0.000 2.479 283 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.220 283 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.220 283 G C 0.523 175.316 174.900 -0.178 0.000 1.115 283 G CA 0.486 45.501 45.100 -0.141 0.000 0.757 283 G HN 0.265 nan 8.290 nan 0.000 0.560 284 W N -0.048 120.830 121.300 -0.703 0.000 3.353 284 W HA 0.449 5.109 4.660 -0.001 0.000 0.304 284 W C 1.613 177.780 176.519 -0.587 0.000 1.273 284 W CA -0.292 56.589 57.345 -0.773 0.000 1.773 284 W CB 0.014 28.694 29.460 -1.299 0.000 1.095 284 W HN 0.316 nan 8.180 nan 0.000 0.676 285 G N -0.662 108.008 108.800 -0.216 0.000 2.132 285 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.234 285 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.234 285 G C 0.015 175.040 174.900 0.208 0.000 0.989 285 G CA -0.633 44.462 45.100 -0.008 0.000 0.676 285 G HN -0.024 nan 8.290 nan 0.000 0.522 286 F N 1.150 121.055 119.950 -0.074 0.000 2.378 286 F HA 0.679 5.205 4.527 -0.001 0.000 0.319 286 F C 1.584 177.440 175.800 0.093 0.000 1.155 286 F CA -1.465 56.505 58.000 -0.049 0.000 1.157 286 F CB 0.368 39.185 39.000 -0.305 0.000 1.252 286 F HN 0.320 nan 8.300 nan 0.000 0.550 287 M N 1.122 120.955 119.600 0.390 0.000 2.167 287 M HA 0.390 4.869 4.480 -0.001 0.000 0.300 287 M C -2.567 173.881 176.300 0.245 0.000 1.171 287 M CA -1.430 54.072 55.300 0.336 0.000 1.171 287 M CB -0.488 32.346 32.600 0.389 0.000 1.396 287 M HN 0.152 nan 8.290 nan 0.000 0.466 288 P HA 0.014 nan 4.420 nan 0.000 0.266 288 P C 0.204 177.426 177.300 -0.131 0.000 1.195 288 P CA 0.097 63.175 63.100 -0.036 0.000 0.768 288 P CB 0.793 32.382 31.700 -0.186 0.000 0.838 289 S N 2.307 117.910 115.700 -0.162 0.000 2.370 289 S HA -0.182 4.287 4.470 -0.001 0.000 0.226 289 S C 1.280 175.654 174.600 -0.377 0.000 1.033 289 S CA 1.852 59.743 58.200 -0.516 0.000 1.011 289 S CB -0.893 62.105 63.200 -0.337 0.000 0.852 289 S HN 0.629 nan 8.310 nan 0.000 0.457 290 D N -0.407 119.839 120.400 -0.257 0.000 2.352 290 D HA -0.008 4.631 4.640 -0.001 0.000 0.232 290 D C 1.344 177.500 176.300 -0.240 0.000 1.055 290 D CA 0.203 54.071 54.000 -0.222 0.000 0.891 290 D CB -0.201 40.471 40.800 -0.214 0.000 0.897 290 D HN 0.281 nan 8.370 nan 0.000 0.529 291 R N -0.373 119.962 120.500 -0.275 0.000 2.487 291 R HA 0.388 4.727 4.340 -0.001 0.000 0.272 291 R C 0.147 176.388 176.300 -0.098 0.000 0.928 291 R CA -0.078 55.873 56.100 -0.248 0.000 1.077 291 R CB 0.865 30.757 30.300 -0.679 0.000 1.265 291 R HN 0.174 nan 8.270 nan 0.000 0.537 292 A N 1.377 124.107 122.820 -0.149 0.000 2.306 292 A HA 0.610 4.930 4.320 -0.001 0.000 0.314 292 A C -0.769 176.771 177.584 -0.074 0.000 1.164 292 A CA -0.453 51.518 52.037 -0.110 0.000 0.822 292 A CB 0.810 19.675 19.000 -0.226 0.000 1.130 292 A HN 0.192 nan 8.150 nan 0.000 0.496 293 L N 3.869 125.079 121.223 -0.022 0.000 2.319 293 L HA 0.687 5.027 4.340 -0.001 0.000 0.281 293 L C -0.425 176.404 176.870 -0.067 0.000 1.005 293 L CA -0.545 54.288 54.840 -0.012 0.000 0.828 293 L CB 1.642 43.675 42.059 -0.042 0.000 1.227 293 L HN 0.719 nan 8.230 nan 0.000 0.415 294 V N 1.979 121.772 119.914 -0.201 0.000 2.919 294 V HA 0.831 4.951 4.120 -0.001 0.000 0.316 294 V C -0.768 175.183 176.094 -0.238 0.000 1.077 294 V CA -0.610 61.384 62.300 -0.510 0.000 0.977 294 V CB 1.729 32.923 31.823 -1.049 0.000 1.039 294 V HN 0.773 nan 8.190 nan 0.000 0.441 295 F N -0.547 119.210 119.950 -0.322 0.000 2.741 295 F HA 0.766 5.292 4.527 -0.001 0.000 0.311 295 F C -0.005 175.810 175.800 0.024 0.000 1.149 295 F CA -0.864 57.053 58.000 -0.138 0.000 0.930 295 F CB 0.765 39.682 39.000 -0.139 0.000 1.312 295 F HN 0.237 nan 8.300 nan 0.000 0.450 296 V N -0.089 119.953 119.914 0.213 0.000 2.500 296 V HA 0.077 4.197 4.120 -0.001 0.000 0.243 296 V C -0.003 176.266 176.094 0.291 0.000 1.039 296 V CA 1.805 64.221 62.300 0.193 0.000 1.053 296 V CB -0.529 31.355 31.823 0.101 0.000 0.695 296 V HN 0.909 nan 8.190 nan 0.000 0.463 297 D N -0.374 120.272 120.400 0.410 0.000 2.583 297 D HA 0.291 4.931 4.640 -0.001 0.000 0.248 297 D C -1.086 175.394 176.300 0.300 0.000 1.209 297 D CA -0.607 53.617 54.000 0.374 0.000 0.848 297 D CB 1.808 42.791 40.800 0.306 0.000 1.431 297 D HN 0.249 nan 8.370 nan 0.000 0.436 298 N N -1.589 117.184 118.700 0.123 0.000 2.629 298 N HA 0.098 4.837 4.740 -0.001 0.000 0.279 298 N C 1.195 176.591 175.510 -0.191 0.000 1.344 298 N CA -0.502 52.477 53.050 -0.118 0.000 0.789 298 N CB 0.546 38.786 38.487 -0.413 0.000 1.508 298 N HN 0.615 nan 8.380 nan 0.000 0.516 299 H N -1.093 117.796 119.070 -0.302 0.000 2.457 299 H HA -0.123 4.432 4.556 -0.001 0.000 0.297 299 H C 0.323 175.254 175.328 -0.663 0.000 1.092 299 H CA 1.634 57.237 56.048 -0.741 0.000 1.309 299 H CB 0.098 29.151 29.762 -1.183 0.000 1.382 299 H HN 0.720 nan 8.280 nan 0.000 0.535 300 D N 1.462 121.312 120.400 -0.916 0.000 2.202 300 D HA -0.125 4.515 4.640 -0.001 0.000 0.214 300 D C 1.641 177.791 176.300 -0.250 0.000 0.967 300 D CA 0.918 54.584 54.000 -0.557 0.000 0.871 300 D CB 0.128 40.634 40.800 -0.490 0.000 1.020 300 D HN 0.499 nan 8.370 nan 0.000 0.474 301 N N 1.091 119.722 118.700 -0.115 0.000 2.494 301 N HA -0.186 4.554 4.740 -0.001 0.000 0.182 301 N C 1.717 177.272 175.510 0.076 0.000 1.076 301 N CA 0.821 53.884 53.050 0.022 0.000 0.908 301 N CB -0.787 37.797 38.487 0.161 0.000 0.967 301 N HN 0.425 nan 8.380 nan 0.000 0.449 302 Q N -0.232 119.596 119.800 0.047 0.000 2.436 302 Q HA 0.051 4.391 4.340 -0.001 0.000 0.209 302 Q C 1.414 177.567 176.000 0.255 0.000 0.965 302 Q CA 0.558 56.448 55.803 0.146 0.000 0.910 302 Q CB -0.121 28.692 28.738 0.125 0.000 0.980 302 Q HN 0.193 nan 8.270 nan 0.000 0.491 303 R N -0.397 120.194 120.500 0.151 0.000 2.335 303 R HA 0.137 4.477 4.340 -0.001 0.000 0.223 303 R C 0.742 177.235 176.300 0.322 0.000 0.940 303 R CA 0.676 56.926 56.100 0.251 0.000 1.086 303 R CB 0.072 30.409 30.300 0.062 0.000 1.073 303 R HN 0.600 nan 8.270 nan 0.000 0.504 304 G N 0.558 109.523 108.800 0.275 0.000 2.417 304 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.233 304 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.233 304 G C 0.286 175.365 174.900 0.299 0.000 1.103 304 G CA 0.607 45.892 45.100 0.308 0.000 0.647 304 G HN 0.698 nan 8.290 nan 0.000 0.512 305 H N -0.391 118.774 119.070 0.158 0.000 2.474 305 H HA 0.673 5.229 4.556 -0.001 0.000 0.250 305 H C 0.718 176.097 175.328 0.085 0.000 1.307 305 H CA 0.092 56.212 56.048 0.120 0.000 1.058 305 H CB 0.248 30.078 29.762 0.114 0.000 1.693 305 H HN 0.633 nan 8.280 nan 0.000 0.552 306 G N -0.001 108.770 108.800 -0.048 0.000 3.107 306 G HA2 0.570 4.529 3.960 -0.001 0.000 0.232 306 G HA3 0.570 4.529 3.960 -0.001 0.000 0.232 306 G C -0.601 174.294 174.900 -0.009 0.000 1.339 306 G CA -0.921 44.128 45.100 -0.085 0.000 1.033 306 G HN 0.574 nan 8.290 nan 0.000 0.567 307 A N -1.166 121.633 122.820 -0.035 0.000 2.515 307 A HA 0.511 4.831 4.320 -0.001 0.000 0.263 307 A C 1.389 179.054 177.584 0.135 0.000 1.096 307 A CA 1.364 53.397 52.037 -0.007 0.000 0.769 307 A CB -0.755 18.152 19.000 -0.155 0.000 1.040 307 A HN 2.477 nan 8.150 nan 0.000 0.505 308 G N 1.640 110.509 108.800 0.114 0.000 2.278 308 G HA2 0.181 4.141 3.960 -0.001 0.000 0.210 308 G HA3 0.181 4.141 3.960 -0.001 0.000 0.210 308 G C 1.711 176.701 174.900 0.151 0.000 1.000 308 G CA 0.716 45.903 45.100 0.145 0.000 0.635 308 G HN 2.797 nan 8.290 nan 0.000 0.495 309 G N 0.179 109.063 108.800 0.141 0.000 2.596 309 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.295 309 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.295 309 G C 1.590 176.609 174.900 0.198 0.000 1.240 309 G CA 2.673 47.872 45.100 0.165 0.000 0.985 309 G HN 2.093 nan 8.290 nan 0.000 0.555 310 S N 0.029 115.870 115.700 0.235 0.000 2.515 310 S HA 0.072 4.541 4.470 -0.001 0.000 0.231 310 S C 2.323 177.097 174.600 0.291 0.000 0.987 310 S CA 1.850 60.218 58.200 0.282 0.000 0.936 310 S CB -0.278 63.111 63.200 0.316 0.000 0.766 310 S HN 2.032 nan 8.310 nan 0.000 0.528 311 S N 1.168 117.025 115.700 0.262 0.000 2.522 311 S HA 0.215 4.685 4.470 -0.001 0.000 0.227 311 S C 0.729 175.301 174.600 -0.046 0.000 0.986 311 S CA -0.389 57.822 58.200 0.019 0.000 0.929 311 S CB -0.650 62.622 63.200 0.119 0.000 0.769 311 S HN 0.397 nan 8.310 nan 0.000 0.529 312 I N 2.832 123.445 120.570 0.071 0.000 2.618 312 I HA 0.178 4.347 4.170 -0.001 0.000 0.284 312 I C 0.332 176.500 176.117 0.086 0.000 1.146 312 I CA -0.362 60.996 61.300 0.096 0.000 1.425 312 I CB -0.087 38.007 38.000 0.157 0.000 1.383 312 I HN 0.297 nan 8.210 nan 0.000 0.562 313 L N 6.731 128.024 121.223 0.116 0.000 2.312 313 L HA 0.399 4.738 4.340 -0.001 0.000 0.281 313 L C 0.692 177.732 176.870 0.284 0.000 1.070 313 L CA -0.179 54.771 54.840 0.184 0.000 0.805 313 L CB 1.435 43.622 42.059 0.212 0.000 1.174 313 L HN 0.774 nan 8.230 nan 0.000 0.434 314 T N -1.672 112.920 114.554 0.062 0.000 2.831 314 T HA 0.341 4.690 4.350 -0.001 0.000 0.287 314 T C 0.775 175.037 174.700 -0.730 0.000 1.070 314 T CA -0.646 61.240 62.100 -0.356 0.000 1.010 314 T CB 0.831 69.615 68.868 -0.140 0.000 1.264 314 T HN 0.412 nan 8.240 nan 0.000 0.532 315 F N -1.227 118.211 119.950 -0.853 0.000 2.408 315 F HA 0.180 4.707 4.527 -0.001 0.000 0.300 315 F C 1.579 177.321 175.800 -0.096 0.000 1.090 315 F CA -0.073 57.649 58.000 -0.463 0.000 1.427 315 F CB -1.016 37.735 39.000 -0.415 0.000 1.070 315 F HN 0.555 nan 8.300 nan 0.000 0.549 316 W N 1.466 122.292 121.300 -0.790 0.000 2.465 316 W HA -0.063 4.597 4.660 -0.000 0.000 0.268 316 W C 0.687 177.111 176.519 -0.159 0.000 1.242 316 W CA 0.715 57.764 57.345 -0.492 0.000 1.248 316 W CB -0.130 28.992 29.460 -0.563 0.000 1.118 316 W HN 0.004 nan 8.180 nan 0.000 0.587 317 D N -0.164 120.306 120.400 0.117 0.000 3.035 317 D HA 0.249 4.889 4.640 -0.001 0.000 0.290 317 D C 1.497 177.928 176.300 0.219 0.000 1.360 317 D CA 0.217 54.300 54.000 0.138 0.000 0.862 317 D CB 0.298 41.160 40.800 0.103 0.000 1.078 317 D HN 0.003 nan 8.370 nan 0.000 0.487 318 A N 1.361 124.335 122.820 0.257 0.000 1.906 318 A HA -0.343 3.977 4.320 -0.001 0.000 0.222 318 A C 2.184 179.968 177.584 0.335 0.000 1.282 318 A CA 1.824 54.081 52.037 0.365 0.000 0.675 318 A CB -0.497 18.578 19.000 0.126 0.000 0.838 318 A HN 0.330 nan 8.150 nan 0.000 0.469 319 R N -0.750 119.863 120.500 0.188 0.000 2.080 319 R HA -0.107 4.232 4.340 -0.001 0.000 0.236 319 R C 2.177 178.579 176.300 0.170 0.000 1.137 319 R CA 1.928 58.125 56.100 0.162 0.000 0.943 319 R CB -0.384 29.974 30.300 0.098 0.000 0.846 319 R HN 0.592 nan 8.270 nan 0.000 0.431 320 L N -0.764 120.539 121.223 0.134 0.000 2.156 320 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 320 L C 2.305 179.239 176.870 0.106 0.000 1.095 320 L CA 0.730 55.609 54.840 0.065 0.000 0.770 320 L CB -0.542 41.519 42.059 0.003 0.000 0.914 320 L HN 0.265 nan 8.230 nan 0.000 0.439 321 Y N 1.507 121.863 120.300 0.093 0.000 2.128 321 Y HA -0.316 4.233 4.550 -0.001 0.000 0.284 321 Y C 2.533 178.529 175.900 0.159 0.000 1.154 321 Y CA 1.688 59.868 58.100 0.133 0.000 1.149 321 Y CB -0.152 38.446 38.460 0.231 0.000 0.976 321 Y HN -0.005 nan 8.280 nan 0.000 0.505 322 K N -0.862 119.696 120.400 0.264 0.000 2.147 322 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 322 K C 2.003 178.597 176.600 -0.010 0.000 1.049 322 K CA 1.441 57.866 56.287 0.231 0.000 0.936 322 K CB -0.330 32.452 32.500 0.469 0.000 0.722 322 K HN 0.213 nan 8.250 nan 0.000 0.446 323 V N 1.168 121.004 119.914 -0.131 0.000 2.307 323 V HA -0.246 3.874 4.120 -0.001 0.000 0.245 323 V C 2.320 178.229 176.094 -0.308 0.000 1.045 323 V CA 2.030 64.074 62.300 -0.427 0.000 1.024 323 V CB -0.584 31.100 31.823 -0.232 0.000 0.651 323 V HN 0.355 nan 8.190 nan 0.000 0.449 324 A N -0.147 122.531 122.820 -0.237 0.000 1.877 324 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 324 A C 2.378 179.884 177.584 -0.129 0.000 1.186 324 A CA 2.111 54.017 52.037 -0.219 0.000 0.620 324 A CB -0.763 18.117 19.000 -0.198 0.000 0.822 324 A HN 0.323 nan 8.150 nan 0.000 0.443 325 V N 0.015 119.801 119.914 -0.214 0.000 2.407 325 V HA -0.184 3.936 4.120 -0.001 0.000 0.248 325 V C 2.776 178.857 176.094 -0.022 0.000 1.055 325 V CA 1.937 64.145 62.300 -0.153 0.000 1.049 325 V CB -1.433 30.222 31.823 -0.282 0.000 0.662 325 V HN 0.630 nan 8.190 nan 0.000 0.455 326 G N -0.999 107.785 108.800 -0.027 0.000 2.402 326 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.216 326 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.216 326 G C 1.542 176.514 174.900 0.120 0.000 1.162 326 G CA 0.895 46.021 45.100 0.043 0.000 0.777 326 G HN 0.475 nan 8.290 nan 0.000 0.539 327 F N 1.041 120.986 119.950 -0.010 0.000 2.075 327 F HA -0.035 4.491 4.527 -0.001 0.000 0.297 327 F C 2.667 178.548 175.800 0.134 0.000 1.113 327 F CA 2.125 60.123 58.000 -0.004 0.000 1.218 327 F CB -0.187 38.528 39.000 -0.476 0.000 0.984 327 F HN 0.158 nan 8.300 nan 0.000 0.472 328 M N 0.050 119.737 119.600 0.145 0.000 2.082 328 M HA -0.256 4.223 4.480 -0.001 0.000 0.258 328 M C 1.960 178.338 176.300 0.130 0.000 1.069 328 M CA 2.032 57.473 55.300 0.234 0.000 1.102 328 M CB -0.535 32.228 32.600 0.271 0.000 1.336 328 M HN 0.315 nan 8.290 nan 0.000 0.404 329 L N -0.104 121.159 121.223 0.067 0.000 2.362 329 L HA -0.083 4.256 4.340 -0.001 0.000 0.219 329 L C 2.533 179.472 176.870 0.115 0.000 1.134 329 L CA 0.710 55.581 54.840 0.051 0.000 0.807 329 L CB -0.698 41.377 42.059 0.027 0.000 0.927 329 L HN 0.444 nan 8.230 nan 0.000 0.447 330 A N -1.632 121.248 122.820 0.100 0.000 1.956 330 A HA -0.066 4.253 4.320 -0.001 0.000 0.212 330 A C 0.901 178.738 177.584 0.422 0.000 1.188 330 A CA 0.102 52.276 52.037 0.228 0.000 0.675 330 A CB -0.385 18.585 19.000 -0.050 0.000 0.845 330 A HN 0.367 nan 8.150 nan 0.000 0.455 331 H N 0.893 120.078 119.070 0.192 0.000 2.764 331 H HA 0.232 4.788 4.556 -0.001 0.000 0.341 331 H C -1.545 173.886 175.328 0.171 0.000 1.072 331 H CA -1.075 55.056 56.048 0.138 0.000 1.444 331 H CB 1.191 30.877 29.762 -0.126 0.000 1.458 331 H HN 0.067 nan 8.280 nan 0.000 0.572 332 P HA -0.154 nan 4.420 nan 0.000 0.234 332 P C -0.364 177.020 177.300 0.139 0.000 1.167 332 P CA 0.677 63.787 63.100 0.016 0.000 0.763 332 P CB -0.131 31.535 31.700 -0.056 0.000 0.835 333 Y N 2.143 122.610 120.300 0.278 0.000 2.402 333 Y HA 0.385 4.935 4.550 -0.001 0.000 0.333 333 Y C 1.139 177.072 175.900 0.055 0.000 1.076 333 Y CA 1.167 59.386 58.100 0.198 0.000 1.299 333 Y CB -0.027 38.596 38.460 0.273 0.000 1.197 333 Y HN 0.291 nan 8.280 nan 0.000 0.517 334 G N 4.553 112.979 108.800 -0.623 0.000 2.855 334 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.352 334 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.352 334 G C -1.387 173.394 174.900 -0.198 0.000 1.415 334 G CA -0.309 44.489 45.100 -0.503 0.000 0.871 334 G HN 0.889 nan 8.290 nan 0.000 0.543 335 F N 1.824 121.623 119.950 -0.251 0.000 2.420 335 F HA 0.653 5.179 4.527 -0.001 0.000 0.342 335 F C 1.184 176.868 175.800 -0.194 0.000 1.113 335 F CA 0.120 58.002 58.000 -0.197 0.000 1.059 335 F CB 1.553 40.445 39.000 -0.180 0.000 1.128 335 F HN 0.849 nan 8.300 nan 0.000 0.475 336 T N 4.128 118.183 114.554 -0.832 0.000 2.845 336 T HA 0.438 4.788 4.350 -0.001 0.000 0.288 336 T C -0.419 174.054 174.700 -0.379 0.000 0.980 336 T CA -0.896 60.911 62.100 -0.489 0.000 1.071 336 T CB 1.414 70.073 68.868 -0.348 0.000 0.941 336 T HN 0.800 nan 8.240 nan 0.000 0.487 337 R N 2.317 122.730 120.500 -0.145 0.000 2.480 337 R HA 0.606 4.946 4.340 -0.001 0.000 0.306 337 R C -1.523 174.799 176.300 0.036 0.000 0.958 337 R CA -0.710 55.360 56.100 -0.051 0.000 0.861 337 R CB 1.524 31.785 30.300 -0.064 0.000 1.171 337 R HN 0.604 nan 8.270 nan 0.000 0.445 338 V N 5.406 125.364 119.914 0.073 0.000 2.539 338 V HA 0.331 4.450 4.120 -0.001 0.000 0.292 338 V C 0.180 176.356 176.094 0.136 0.000 1.045 338 V CA -0.701 61.673 62.300 0.124 0.000 0.945 338 V CB 1.589 33.526 31.823 0.190 0.000 0.993 338 V HN 0.793 nan 8.190 nan 0.000 0.464 339 M N 4.051 123.746 119.600 0.158 0.000 2.277 339 M HA 0.475 4.954 4.480 -0.001 0.000 0.350 339 M C -0.159 176.186 176.300 0.075 0.000 1.180 339 M CA 0.605 55.986 55.300 0.135 0.000 1.103 339 M CB 1.449 34.154 32.600 0.175 0.000 1.577 339 M HN 0.607 nan 8.290 nan 0.000 0.459 340 S N 2.746 118.457 115.700 0.018 0.000 2.756 340 S HA 0.751 5.221 4.470 -0.001 0.000 0.303 340 S C -1.129 173.536 174.600 0.107 0.000 1.135 340 S CA -0.618 57.601 58.200 0.033 0.000 1.066 340 S CB 0.505 63.661 63.200 -0.074 0.000 1.008 340 S HN 0.837 nan 8.310 nan 0.000 0.482 341 S N 2.996 118.721 115.700 0.041 0.000 2.786 341 S HA 0.795 5.265 4.470 -0.001 0.000 0.307 341 S C -1.237 173.439 174.600 0.126 0.000 1.121 341 S CA -0.735 57.495 58.200 0.049 0.000 0.975 341 S CB 0.627 63.722 63.200 -0.175 0.000 1.220 341 S HN 0.782 nan 8.310 nan 0.000 0.550 342 Y N -0.497 119.864 120.300 0.103 0.000 2.499 342 Y HA 0.762 5.311 4.550 -0.001 0.000 0.347 342 Y C -0.310 175.611 175.900 0.036 0.000 0.987 342 Y CA -1.507 56.560 58.100 -0.056 0.000 1.044 342 Y CB 0.822 39.109 38.460 -0.289 0.000 1.245 342 Y HN 0.754 nan 8.280 nan 0.000 0.461 343 R N 1.735 122.318 120.500 0.140 0.000 2.528 343 R HA 0.742 5.081 4.340 -0.001 0.000 0.271 343 R C -1.489 175.169 176.300 0.597 0.000 1.056 343 R CA -0.427 55.842 56.100 0.281 0.000 1.117 343 R CB 1.277 31.584 30.300 0.013 0.000 1.085 343 R HN 1.015 nan 8.270 nan 0.000 0.530 344 W N -0.927 120.637 121.300 0.440 0.000 3.075 344 W HA 0.641 5.301 4.660 -0.001 0.000 0.334 344 W C -1.620 175.053 176.519 0.257 0.000 1.243 344 W CA -1.396 56.118 57.345 0.281 0.000 1.170 344 W CB 1.085 30.679 29.460 0.223 0.000 1.452 344 W HN 0.719 nan 8.180 nan 0.000 0.572 345 A N 3.531 126.464 122.820 0.189 0.000 2.655 345 A HA 0.362 4.682 4.320 -0.001 0.000 0.297 345 A C 0.353 177.891 177.584 -0.076 0.000 1.461 345 A CA -0.422 51.621 52.037 0.009 0.000 1.146 345 A CB -0.479 18.551 19.000 0.049 0.000 1.108 345 A HN 0.593 nan 8.150 nan 0.000 0.550 346 R N 1.777 122.035 120.500 -0.404 0.000 2.643 346 R HA 0.158 4.498 4.340 -0.001 0.000 0.270 346 R C -0.251 175.887 176.300 -0.270 0.000 1.061 346 R CA -0.089 55.748 56.100 -0.438 0.000 1.107 346 R CB 0.411 30.241 30.300 -0.783 0.000 0.999 346 R HN 0.689 nan 8.270 nan 0.000 0.460 347 N N 2.870 121.385 118.700 -0.308 0.000 2.621 347 N HA 0.122 4.862 4.740 -0.001 0.000 0.271 347 N C -1.678 173.718 175.510 -0.191 0.000 1.181 347 N CA -0.355 52.611 53.050 -0.139 0.000 0.805 347 N CB 0.465 38.939 38.487 -0.021 0.000 1.351 347 N HN 0.299 nan 8.380 nan 0.000 0.539 348 F N 1.531 121.477 119.950 -0.008 0.000 2.438 348 F HA 0.396 4.922 4.527 -0.001 0.000 0.356 348 F C 0.691 176.499 175.800 0.014 0.000 1.099 348 F CA -0.430 57.573 58.000 0.004 0.000 1.185 348 F CB 1.245 40.230 39.000 -0.025 0.000 1.115 348 F HN 0.020 nan 8.300 nan 0.000 0.526 349 V N 3.693 123.717 119.914 0.183 0.000 2.398 349 V HA 0.245 4.365 4.120 -0.001 0.000 0.282 349 V C -0.088 176.072 176.094 0.110 0.000 1.014 349 V CA -1.147 61.223 62.300 0.117 0.000 0.838 349 V CB 1.051 32.922 31.823 0.080 0.000 1.018 349 V HN 0.893 nan 8.190 nan 0.000 0.432 350 N N 3.905 122.661 118.700 0.095 0.000 2.754 350 N HA -0.176 4.563 4.740 -0.001 0.000 0.248 350 N C 0.952 176.514 175.510 0.087 0.000 1.093 350 N CA 1.429 54.520 53.050 0.068 0.000 0.699 350 N CB -0.795 37.721 38.487 0.049 0.000 1.016 350 N HN 1.524 nan 8.380 nan 0.000 0.552 351 G N -0.700 108.179 108.800 0.132 0.000 2.160 351 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.251 351 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.251 351 G C -0.301 174.765 174.900 0.277 0.000 1.008 351 G CA 0.628 45.823 45.100 0.158 0.000 0.724 351 G HN 0.762 nan 8.290 nan 0.000 0.514 352 E N 0.442 120.815 120.200 0.289 0.000 2.241 352 E HA 0.492 4.841 4.350 -0.001 0.000 0.263 352 E C -0.861 175.786 176.600 0.077 0.000 0.882 352 E CA -0.956 55.553 56.400 0.182 0.000 0.769 352 E CB 1.181 30.915 29.700 0.057 0.000 1.185 352 E HN 0.030 nan 8.360 nan 0.000 0.415 353 D N 4.045 124.379 120.400 -0.110 0.000 2.342 353 D HA -0.011 4.628 4.640 -0.001 0.000 0.260 353 D C 1.101 177.355 176.300 -0.076 0.000 1.278 353 D CA -0.008 53.733 54.000 -0.431 0.000 0.910 353 D CB 1.119 41.610 40.800 -0.514 0.000 1.079 353 D HN 0.355 nan 8.370 nan 0.000 0.496 354 V N 1.505 121.406 119.914 -0.021 0.000 3.305 354 V HA 0.034 4.153 4.120 -0.001 0.000 0.269 354 V C 0.762 177.008 176.094 0.254 0.000 1.157 354 V CA 0.930 63.307 62.300 0.128 0.000 1.157 354 V CB -0.728 31.171 31.823 0.127 0.000 0.772 354 V HN 0.487 nan 8.190 nan 0.000 0.498 355 N N 1.363 120.131 118.700 0.113 0.000 2.275 355 N HA 0.052 4.792 4.740 -0.001 0.000 0.236 355 N C 0.568 175.965 175.510 -0.189 0.000 1.154 355 N CA 0.569 53.581 53.050 -0.063 0.000 0.866 355 N CB 0.156 38.643 38.487 0.001 0.000 1.093 355 N HN 0.685 nan 8.380 nan 0.000 0.515 356 D N 0.580 121.028 120.400 0.080 0.000 2.371 356 D HA -0.164 4.476 4.640 -0.001 0.000 0.221 356 D C 1.567 178.052 176.300 0.308 0.000 0.986 356 D CA 0.247 54.318 54.000 0.117 0.000 0.899 356 D CB -0.446 40.558 40.800 0.340 0.000 0.902 356 D HN 0.528 nan 8.370 nan 0.000 0.530 357 W N 0.939 122.465 121.300 0.376 0.000 2.658 357 W HA 0.256 4.915 4.660 -0.001 0.000 0.263 357 W C 0.409 177.062 176.519 0.223 0.000 1.274 357 W CA -0.764 56.815 57.345 0.391 0.000 1.343 357 W CB -0.735 28.924 29.460 0.331 0.000 1.106 357 W HN -0.231 nan 8.180 nan 0.000 0.615 358 I N 2.922 123.115 120.570 -0.629 0.000 2.906 358 I HA -0.059 4.110 4.170 -0.001 0.000 0.301 358 I C 1.523 177.651 176.117 0.017 0.000 1.221 358 I CA 0.952 61.890 61.300 -0.603 0.000 1.435 358 I CB -0.149 37.464 38.000 -0.645 0.000 1.345 358 I HN -0.093 nan 8.210 nan 0.000 0.558 359 G N 8.013 116.824 108.800 0.019 0.000 2.588 359 G HA2 0.361 4.320 3.960 -0.001 0.000 0.278 359 G HA3 0.361 4.320 3.960 -0.001 0.000 0.278 359 G C -2.377 172.267 174.900 -0.426 0.000 1.307 359 G CA -0.867 44.221 45.100 -0.021 0.000 1.016 359 G HN 0.439 nan 8.290 nan 0.000 0.503 360 P HA 0.172 nan 4.420 nan 0.000 0.271 360 P C -2.666 174.101 177.300 -0.888 0.000 1.233 360 P CA -1.027 61.201 63.100 -1.453 0.000 0.789 360 P CB -0.139 31.043 31.700 -0.864 0.000 0.951 361 P HA 0.031 nan 4.420 nan 0.000 0.261 361 P C -0.329 176.745 177.300 -0.377 0.000 1.183 361 P CA 0.855 63.568 63.100 -0.647 0.000 0.761 361 P CB -0.276 30.870 31.700 -0.923 0.000 0.785 362 N N 0.895 119.455 118.700 -0.233 0.000 2.708 362 N HA 0.344 5.083 4.740 -0.001 0.000 0.257 362 N C -1.384 174.072 175.510 -0.091 0.000 1.373 362 N CA -0.986 51.980 53.050 -0.141 0.000 0.843 362 N CB 1.146 39.554 38.487 -0.132 0.000 1.503 362 N HN -0.028 nan 8.380 nan 0.000 0.504 363 N N 1.302 119.964 118.700 -0.064 0.000 2.626 363 N HA 0.284 5.024 4.740 -0.001 0.000 0.242 363 N C -0.980 174.508 175.510 -0.037 0.000 1.005 363 N CA -0.322 52.702 53.050 -0.044 0.000 0.905 363 N CB 0.270 38.736 38.487 -0.035 0.000 1.128 363 N HN 0.637 nan 8.380 nan 0.000 0.512 364 N N 1.547 120.229 118.700 -0.031 0.000 2.727 364 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 364 N C 0.986 176.477 175.510 -0.031 0.000 1.040 364 N CA 1.195 54.231 53.050 -0.023 0.000 0.712 364 N CB -0.995 37.481 38.487 -0.018 0.000 0.912 364 N HN 0.924 nan 8.380 nan 0.000 0.545 365 G N -2.471 106.305 108.800 -0.040 0.000 2.268 365 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.240 365 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.240 365 G C 0.071 174.935 174.900 -0.061 0.000 1.010 365 G CA 0.263 45.333 45.100 -0.049 0.000 0.618 365 G HN 0.468 nan 8.290 nan 0.000 0.516 366 V N 3.059 122.940 119.914 -0.055 0.000 2.432 366 V HA 0.418 4.538 4.120 -0.001 0.000 0.271 366 V C 1.254 177.309 176.094 -0.065 0.000 1.046 366 V CA -0.562 61.704 62.300 -0.057 0.000 0.945 366 V CB 1.226 33.024 31.823 -0.043 0.000 0.992 366 V HN 0.360 nan 8.190 nan 0.000 0.471 367 I N 5.430 125.958 120.570 -0.070 0.000 2.752 367 I HA 0.022 4.191 4.170 -0.001 0.000 0.289 367 I C 0.935 177.048 176.117 -0.007 0.000 1.197 367 I CA 0.314 61.585 61.300 -0.049 0.000 1.432 367 I CB 0.138 38.114 38.000 -0.041 0.000 1.359 367 I HN 0.575 nan 8.210 nan 0.000 0.571 368 K N 5.954 126.376 120.400 0.037 0.000 2.258 368 K HA 0.111 4.431 4.320 -0.001 0.000 0.264 368 K C 0.237 176.920 176.600 0.138 0.000 1.007 368 K CA -0.446 55.886 56.287 0.074 0.000 0.941 368 K CB 0.677 33.206 32.500 0.048 0.000 0.966 368 K HN 0.561 nan 8.250 nan 0.000 0.480 369 E N 1.588 121.805 120.200 0.029 0.000 2.392 369 E HA 0.044 4.393 4.350 -0.001 0.000 0.259 369 E C -0.962 175.551 176.600 -0.146 0.000 1.108 369 E CA -0.511 55.833 56.400 -0.094 0.000 0.916 369 E CB 0.912 30.567 29.700 -0.074 0.000 0.989 369 E HN 0.138 nan 8.360 nan 0.000 0.432 370 V N 3.840 123.472 119.914 -0.471 0.000 2.385 370 V HA 0.148 4.267 4.120 -0.001 0.000 0.269 370 V C 0.222 176.143 176.094 -0.288 0.000 1.043 370 V CA -0.300 61.601 62.300 -0.664 0.000 0.906 370 V CB 0.739 31.759 31.823 -1.338 0.000 0.995 370 V HN 0.778 nan 8.190 nan 0.000 0.467 371 T N 4.217 118.697 114.554 -0.124 0.000 2.829 371 T HA 0.681 5.030 4.350 -0.001 0.000 0.282 371 T C -0.509 174.161 174.700 -0.049 0.000 0.990 371 T CA -0.736 61.326 62.100 -0.063 0.000 1.028 371 T CB 1.485 70.344 68.868 -0.015 0.000 0.951 371 T HN 0.221 nan 8.240 nan 0.000 0.460 372 I N 3.289 123.835 120.570 -0.039 0.000 2.377 372 I HA 0.377 4.547 4.170 -0.001 0.000 0.293 372 I C 0.177 176.288 176.117 -0.010 0.000 0.987 372 I CA -0.952 60.331 61.300 -0.028 0.000 1.185 372 I CB 1.185 39.170 38.000 -0.025 0.000 1.341 372 I HN 0.683 nan 8.210 nan 0.000 0.455 373 N N 3.627 122.325 118.700 -0.004 0.000 2.476 373 N HA 0.349 5.088 4.740 -0.001 0.000 0.275 373 N C 1.043 176.557 175.510 0.005 0.000 1.190 373 N CA -0.348 52.704 53.050 0.003 0.000 0.977 373 N CB 1.402 39.894 38.487 0.008 0.000 1.200 373 N HN 0.668 nan 8.380 nan 0.000 0.515 374 A N 0.469 123.293 122.820 0.007 0.000 1.978 374 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 374 A C 1.095 178.687 177.584 0.012 0.000 1.170 374 A CA 1.875 53.917 52.037 0.010 0.000 0.636 374 A CB -0.475 18.530 19.000 0.008 0.000 0.810 374 A HN 0.770 nan 8.150 nan 0.000 0.448 375 D N -1.411 118.995 120.400 0.011 0.000 2.336 375 D HA -0.020 4.620 4.640 -0.001 0.000 0.229 375 D C 0.921 177.233 176.300 0.019 0.000 1.061 375 D CA 1.295 55.303 54.000 0.013 0.000 0.875 375 D CB -1.026 39.779 40.800 0.007 0.000 0.904 375 D HN 0.764 nan 8.370 nan 0.000 0.525 376 T N -4.812 109.750 114.554 0.014 0.000 5.658 376 T HA -0.216 4.133 4.350 -0.001 0.000 0.271 376 T C 0.369 175.054 174.700 -0.024 0.000 2.170 376 T CA 1.125 63.224 62.100 -0.000 0.000 3.657 376 T CB -2.794 66.092 68.868 0.030 0.000 0.929 376 T HN 0.251 nan 8.240 nan 0.000 1.134 377 T N 1.118 115.674 114.554 0.003 0.000 2.849 377 T HA 0.586 4.936 4.350 -0.001 0.000 0.284 377 T C 0.862 175.570 174.700 0.014 0.000 1.004 377 T CA 0.089 62.204 62.100 0.024 0.000 1.021 377 T CB 0.910 69.799 68.868 0.036 0.000 1.013 377 T HN 0.611 nan 8.240 nan 0.000 0.527 378 c N 1.570 120.196 118.600 0.043 0.000 2.364 378 c HA 0.818 5.387 4.570 -0.001 0.000 0.356 378 c C 1.294 175.429 174.090 0.075 0.000 1.201 378 c CA -0.639 55.720 56.329 0.050 0.000 2.227 378 c CB 0.627 43.194 42.510 0.095 0.000 2.387 378 c HN 1.040 nan 8.230 nan 0.000 0.546 379 G N 0.443 109.288 108.800 0.074 0.000 2.795 379 G HA2 0.445 4.405 3.960 -0.001 0.000 0.267 379 G HA3 0.445 4.405 3.960 -0.001 0.000 0.267 379 G C 0.013 174.990 174.900 0.129 0.000 1.362 379 G CA -0.184 44.959 45.100 0.072 0.000 1.048 379 G HN 0.787 nan 8.290 nan 0.000 0.547 380 N N 0.005 118.738 118.700 0.056 0.000 2.708 380 N HA -0.158 4.582 4.740 -0.001 0.000 0.251 380 N C -0.058 175.319 175.510 -0.221 0.000 1.123 380 N CA 1.386 54.426 53.050 -0.017 0.000 0.739 380 N CB -0.597 37.947 38.487 0.095 0.000 1.113 380 N HN 0.667 nan 8.380 nan 0.000 0.561 381 D N -3.158 117.165 120.400 -0.128 0.000 3.068 381 D HA -0.213 4.426 4.640 -0.001 0.000 0.218 381 D C -0.546 175.620 176.300 -0.224 0.000 1.145 381 D CA 0.957 54.857 54.000 -0.167 0.000 0.896 381 D CB -1.470 39.224 40.800 -0.178 0.000 1.105 381 D HN 0.531 nan 8.370 nan 0.000 0.423 382 W N -0.094 121.182 121.300 -0.039 0.000 2.338 382 W HA 0.395 5.055 4.660 -0.000 0.000 0.307 382 W C 1.647 178.148 176.519 -0.029 0.000 1.167 382 W CA -0.960 56.374 57.345 -0.019 0.000 1.208 382 W CB 0.932 30.322 29.460 -0.116 0.000 1.228 382 W HN -0.263 nan 8.180 nan 0.000 0.499 383 V N 2.272 122.242 119.914 0.094 0.000 2.453 383 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 383 V C 1.216 177.346 176.094 0.060 0.000 1.048 383 V CA 0.639 62.889 62.300 -0.082 0.000 1.049 383 V CB -0.864 30.580 31.823 -0.632 0.000 0.672 383 V HN 0.882 nan 8.190 nan 0.000 0.457 384 c N 1.084 119.763 118.600 0.132 0.000 4.056 384 c HA -0.160 4.410 4.570 -0.001 0.000 0.302 384 c C 1.665 175.620 174.090 -0.225 0.000 1.356 384 c CA 0.492 56.874 56.329 0.089 0.000 2.074 384 c CB -2.609 39.925 42.510 0.039 0.000 1.328 384 c HN 0.681 nan 8.230 nan 0.000 0.684 385 E N 0.480 120.437 120.200 -0.405 0.000 2.160 385 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 385 E C 1.959 178.321 176.600 -0.397 0.000 0.991 385 E CA 1.704 57.517 56.400 -0.979 0.000 0.810 385 E CB -0.173 29.101 29.700 -0.710 0.000 0.742 385 E HN 0.972 nan 8.360 nan 0.000 0.466 386 H N -0.074 118.911 119.070 -0.142 0.000 2.518 386 H HA 0.067 4.623 4.556 -0.001 0.000 0.289 386 H C 1.402 176.864 175.328 0.224 0.000 1.051 386 H CA 0.999 57.108 56.048 0.102 0.000 1.280 386 H CB -0.053 29.693 29.762 -0.027 0.000 1.380 386 H HN 0.091 nan 8.280 nan 0.000 0.566 387 R N -0.692 119.566 120.500 -0.404 0.000 2.290 387 R HA 0.047 4.387 4.340 -0.001 0.000 0.197 387 R C -0.121 176.302 176.300 0.205 0.000 0.913 387 R CA -0.391 55.570 56.100 -0.232 0.000 1.040 387 R CB 0.247 30.236 30.300 -0.518 0.000 0.992 387 R HN 0.109 nan 8.270 nan 0.000 0.500 388 W N 1.879 123.216 121.300 0.060 0.000 2.264 388 W HA 0.089 4.748 4.660 -0.001 0.000 0.331 388 W C 1.570 178.173 176.519 0.140 0.000 1.364 388 W CA -0.887 56.518 57.345 0.101 0.000 1.253 388 W CB 0.029 29.573 29.460 0.140 0.000 1.215 388 W HN 0.055 nan 8.180 nan 0.000 0.561 389 R N 1.699 122.387 120.500 0.313 0.000 2.103 389 R HA -0.245 4.095 4.340 -0.001 0.000 0.242 389 R C 1.337 177.767 176.300 0.215 0.000 1.142 389 R CA 2.251 58.481 56.100 0.218 0.000 0.960 389 R CB 0.098 30.470 30.300 0.120 0.000 0.858 389 R HN 0.477 nan 8.270 nan 0.000 0.439 390 E N 0.249 120.590 120.200 0.235 0.000 2.110 390 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 390 E C 1.927 178.694 176.600 0.278 0.000 0.988 390 E CA 1.498 58.028 56.400 0.216 0.000 0.804 390 E CB -0.072 29.785 29.700 0.263 0.000 0.745 390 E HN 0.446 nan 8.360 nan 0.000 0.458 391 I N 0.654 121.430 120.570 0.343 0.000 2.296 391 I HA -0.167 4.002 4.170 -0.001 0.000 0.242 391 I C 2.537 178.817 176.117 0.272 0.000 1.087 391 I CA 0.947 62.421 61.300 0.289 0.000 1.393 391 I CB -0.316 37.849 38.000 0.274 0.000 1.093 391 I HN 0.077 nan 8.210 nan 0.000 0.421 392 R N 1.202 121.907 120.500 0.342 0.000 2.105 392 R HA -0.175 4.164 4.340 -0.001 0.000 0.239 392 R C 1.748 178.191 176.300 0.238 0.000 1.135 392 R CA 1.946 58.260 56.100 0.356 0.000 0.967 392 R CB -0.677 29.905 30.300 0.471 0.000 0.861 392 R HN 0.281 nan 8.270 nan 0.000 0.442 393 N N 0.038 118.876 118.700 0.230 0.000 2.331 393 N HA -0.044 4.695 4.740 -0.001 0.000 0.180 393 N C 1.508 177.198 175.510 0.300 0.000 1.019 393 N CA 1.162 54.362 53.050 0.250 0.000 0.881 393 N CB -0.059 38.541 38.487 0.189 0.000 0.972 393 N HN 0.262 nan 8.380 nan 0.000 0.435 394 M N -0.124 119.603 119.600 0.212 0.000 2.349 394 M HA 0.054 4.534 4.480 -0.001 0.000 0.266 394 M C 1.914 178.301 176.300 0.145 0.000 1.076 394 M CA 0.375 55.772 55.300 0.162 0.000 1.126 394 M CB -0.628 32.027 32.600 0.091 0.000 1.392 394 M HN -0.122 nan 8.290 nan 0.000 0.440 395 V N -0.759 119.197 119.914 0.070 0.000 2.343 395 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 395 V C 2.149 178.203 176.094 -0.067 0.000 1.051 395 V CA 1.606 63.841 62.300 -0.109 0.000 1.036 395 V CB -0.551 31.019 31.823 -0.422 0.000 0.654 395 V HN 0.598 nan 8.190 nan 0.000 0.451 396 W N -0.285 120.943 121.300 -0.118 0.000 2.381 396 W HA -0.249 4.411 4.660 -0.001 0.000 0.301 396 W C 2.489 178.923 176.519 -0.142 0.000 1.205 396 W CA 1.843 59.122 57.345 -0.111 0.000 1.285 396 W CB -0.482 28.959 29.460 -0.031 0.000 1.133 396 W HN 0.378 nan 8.180 nan 0.000 0.521 397 F N 1.704 121.607 119.950 -0.078 0.000 2.065 397 F HA -0.279 4.248 4.527 -0.001 0.000 0.298 397 F C 2.789 178.428 175.800 -0.268 0.000 1.112 397 F CA 2.939 60.791 58.000 -0.246 0.000 1.212 397 F CB -0.889 38.128 39.000 0.028 0.000 0.975 397 F HN -0.228 nan 8.300 nan 0.000 0.476 398 R N 0.243 120.809 120.500 0.110 0.000 2.091 398 R HA -0.203 4.136 4.340 -0.001 0.000 0.238 398 R C 2.056 178.217 176.300 -0.230 0.000 1.136 398 R CA 1.837 57.925 56.100 -0.020 0.000 0.959 398 R CB -0.379 29.902 30.300 -0.032 0.000 0.856 398 R HN 0.315 nan 8.270 nan 0.000 0.437 399 N N -0.056 118.425 118.700 -0.364 0.000 2.084 399 N HA -0.142 4.598 4.740 -0.001 0.000 0.190 399 N C 1.786 177.009 175.510 -0.479 0.000 1.030 399 N CA 1.483 54.255 53.050 -0.463 0.000 0.849 399 N CB -0.476 37.585 38.487 -0.711 0.000 1.012 399 N HN 0.031 nan 8.380 nan 0.000 0.423 400 V N 1.121 120.666 119.914 -0.616 0.000 2.287 400 V HA -0.168 3.952 4.120 -0.001 0.000 0.248 400 V C 2.228 178.090 176.094 -0.387 0.000 1.053 400 V CA 1.768 63.755 62.300 -0.522 0.000 1.027 400 V CB -0.705 30.724 31.823 -0.658 0.000 0.646 400 V HN 0.327 nan 8.190 nan 0.000 0.447 401 V N -1.624 118.029 119.914 -0.435 0.000 3.623 401 V HA 0.154 4.274 4.120 -0.001 0.000 0.271 401 V C 0.792 176.781 176.094 -0.174 0.000 1.248 401 V CA 0.105 62.221 62.300 -0.307 0.000 1.156 401 V CB -0.723 30.876 31.823 -0.374 0.000 0.870 401 V HN 0.505 nan 8.190 nan 0.000 0.453 402 D N 1.752 122.044 120.400 -0.180 0.000 2.662 402 D HA 0.298 4.938 4.640 -0.001 0.000 0.233 402 D C 1.482 177.733 176.300 -0.082 0.000 1.129 402 D CA 2.064 55.992 54.000 -0.121 0.000 0.851 402 D CB 0.029 40.745 40.800 -0.140 0.000 1.152 402 D HN 0.680 nan 8.370 nan 0.000 0.507 403 G N 3.177 111.947 108.800 -0.050 0.000 2.241 403 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 403 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 403 G C 0.215 175.106 174.900 -0.014 0.000 0.998 403 G CA 0.074 45.155 45.100 -0.031 0.000 0.621 403 G HN 0.598 nan 8.290 nan 0.000 0.519 404 Q N 1.771 121.562 119.800 -0.015 0.000 2.314 404 Q HA 0.384 4.724 4.340 -0.001 0.000 0.258 404 Q C -1.977 174.053 176.000 0.049 0.000 0.954 404 Q CA -1.255 54.554 55.803 0.009 0.000 0.890 404 Q CB 1.419 30.154 28.738 -0.005 0.000 1.210 404 Q HN 0.432 nan 8.270 nan 0.000 0.410 405 P HA 0.089 nan 4.420 nan 0.000 0.276 405 P C -0.503 176.907 177.300 0.184 0.000 1.244 405 P CA -0.490 62.678 63.100 0.113 0.000 0.801 405 P CB 0.495 32.255 31.700 0.100 0.000 1.006 406 F N 1.562 121.532 119.950 0.033 0.000 2.543 406 F HA 0.370 4.896 4.527 -0.001 0.000 0.375 406 F C -0.106 175.781 175.800 0.145 0.000 1.075 406 F CA 0.503 58.542 58.000 0.064 0.000 1.225 406 F CB -0.091 38.864 39.000 -0.075 0.000 1.099 406 F HN 0.517 nan 8.300 nan 0.000 0.561 407 A N 4.243 126.966 122.820 -0.163 0.000 2.593 407 A HA 0.471 4.791 4.320 -0.001 0.000 0.290 407 A C -0.127 177.439 177.584 -0.030 0.000 1.126 407 A CA -0.733 51.272 52.037 -0.053 0.000 0.695 407 A CB 0.773 19.811 19.000 0.062 0.000 1.290 407 A HN 0.817 nan 8.150 nan 0.000 0.414 408 N N 0.052 118.805 118.700 0.089 0.000 2.699 408 N HA -0.160 4.580 4.740 -0.001 0.000 0.256 408 N C -0.329 175.350 175.510 0.283 0.000 0.993 408 N CA 1.288 54.453 53.050 0.193 0.000 0.759 408 N CB -0.725 37.883 38.487 0.202 0.000 0.906 408 N HN 0.663 nan 8.380 nan 0.000 0.541 409 W N 0.746 122.083 121.300 0.061 0.000 2.170 409 W HA 0.371 5.030 4.660 -0.001 0.000 0.336 409 W C -0.173 176.535 176.519 0.315 0.000 1.283 409 W CA -0.337 57.104 57.345 0.159 0.000 1.224 409 W CB 0.432 29.972 29.460 0.133 0.000 1.132 409 W HN 0.323 nan 8.180 nan 0.000 0.571 410 W N 7.316 128.191 121.300 -0.708 0.000 3.372 410 W HA 0.357 5.017 4.660 -0.001 0.000 0.315 410 W C -1.837 174.280 176.519 -0.670 0.000 1.223 410 W CA -0.654 56.444 57.345 -0.411 0.000 1.202 410 W CB 0.986 30.360 29.460 -0.144 0.000 1.367 410 W HN 0.489 nan 8.180 nan 0.000 0.531 411 D N 2.051 121.619 120.400 -1.388 0.000 2.655 411 D HA 0.254 4.894 4.640 -0.001 0.000 0.229 411 D C -0.176 175.290 176.300 -1.390 0.000 1.229 411 D CA -0.714 52.536 54.000 -1.250 0.000 0.807 411 D CB 1.414 42.017 40.800 -0.327 0.000 1.514 411 D HN 0.284 nan 8.370 nan 0.000 0.444 412 N N 0.878 118.991 118.700 -0.979 0.000 2.268 412 N HA 0.166 4.905 4.740 -0.001 0.000 0.204 412 N C 1.328 176.751 175.510 -0.145 0.000 1.124 412 N CA 0.313 53.102 53.050 -0.435 0.000 0.838 412 N CB 0.353 38.780 38.487 -0.099 0.000 0.994 412 N HN 1.022 nan 8.380 nan 0.000 0.489 413 G N -1.357 107.351 108.800 -0.154 0.000 2.179 413 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 413 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 413 G C 0.393 175.281 174.900 -0.020 0.000 0.977 413 G CA 0.685 45.766 45.100 -0.033 0.000 0.641 413 G HN 0.655 nan 8.290 nan 0.000 0.533 414 S N -1.022 114.646 115.700 -0.053 0.000 3.657 414 S HA 0.427 4.896 4.470 -0.001 0.000 0.183 414 S C 0.751 175.240 174.600 -0.184 0.000 0.995 414 S CA 0.554 58.714 58.200 -0.066 0.000 1.333 414 S CB 0.307 63.562 63.200 0.091 0.000 1.197 414 S HN 0.207 nan 8.310 nan 0.000 0.856 415 N N 1.557 120.117 118.700 -0.233 0.000 2.351 415 N HA 0.310 5.050 4.740 -0.001 0.000 0.254 415 N C -1.257 174.116 175.510 -0.228 0.000 1.241 415 N CA 0.069 52.962 53.050 -0.263 0.000 0.883 415 N CB 1.132 39.444 38.487 -0.292 0.000 1.202 415 N HN 0.444 nan 8.380 nan 0.000 0.512 416 Q N 1.210 120.895 119.800 -0.192 0.000 2.341 416 Q HA 0.500 4.840 4.340 -0.001 0.000 0.268 416 Q C -0.565 175.347 176.000 -0.147 0.000 1.013 416 Q CA -0.651 55.110 55.803 -0.069 0.000 0.798 416 Q CB 2.698 31.474 28.738 0.063 0.000 1.253 416 Q HN 0.077 nan 8.270 nan 0.000 0.457 417 V N -1.273 118.623 119.914 -0.030 0.000 3.159 417 V HA 1.059 5.179 4.120 -0.001 0.000 0.308 417 V C -1.441 174.641 176.094 -0.021 0.000 1.190 417 V CA -0.860 61.302 62.300 -0.229 0.000 1.037 417 V CB 1.986 33.566 31.823 -0.404 0.000 1.060 417 V HN 0.782 nan 8.190 nan 0.000 0.437 418 A N 1.986 124.658 122.820 -0.247 0.000 2.594 418 A HA 1.019 5.339 4.320 -0.001 0.000 0.296 418 A C -1.223 176.188 177.584 -0.288 0.000 1.061 418 A CA -0.204 51.640 52.037 -0.322 0.000 0.689 418 A CB 1.674 20.491 19.000 -0.305 0.000 1.280 418 A HN 2.427 nan 8.150 nan 0.000 0.406 419 F N -0.877 118.766 119.950 -0.513 0.000 2.741 419 F HA 0.867 5.394 4.527 -0.001 0.000 0.311 419 F C -0.028 175.611 175.800 -0.268 0.000 1.149 419 F CA -0.301 57.555 58.000 -0.241 0.000 0.930 419 F CB 0.807 39.777 39.000 -0.051 0.000 1.312 419 F HN 1.128 nan 8.300 nan 0.000 0.450 420 G N 0.391 109.322 108.800 0.219 0.000 2.816 420 G HA2 0.683 4.643 3.960 -0.001 0.000 0.288 420 G HA3 0.683 4.643 3.960 -0.001 0.000 0.288 420 G C -1.617 173.449 174.900 0.277 0.000 1.334 420 G CA -1.327 43.943 45.100 0.283 0.000 0.978 420 G HN 0.581 nan 8.290 nan 0.000 0.493 421 R N 0.345 120.971 120.500 0.211 0.000 2.363 421 R HA 0.493 4.832 4.340 -0.001 0.000 0.297 421 R C 0.863 177.209 176.300 0.076 0.000 1.208 421 R CA 0.002 56.195 56.100 0.155 0.000 1.121 421 R CB 0.270 30.638 30.300 0.113 0.000 1.124 421 R HN 1.327 nan 8.270 nan 0.000 0.561 422 G N 3.579 112.427 108.800 0.080 0.000 2.611 422 G HA2 -0.441 3.519 3.960 -0.001 0.000 0.301 422 G HA3 -0.441 3.519 3.960 -0.001 0.000 0.301 422 G C 0.287 175.207 174.900 0.034 0.000 1.233 422 G CA 0.609 45.738 45.100 0.048 0.000 0.993 422 G HN 0.774 nan 8.290 nan 0.000 0.553 423 N N -0.200 118.508 118.700 0.014 0.000 2.275 423 N HA 0.342 5.081 4.740 -0.001 0.000 0.236 423 N C 1.415 176.927 175.510 0.005 0.000 1.154 423 N CA -0.391 52.661 53.050 0.004 0.000 0.866 423 N CB 0.423 38.913 38.487 0.005 0.000 1.093 423 N HN 0.376 nan 8.380 nan 0.000 0.515 424 R N 0.118 120.611 120.500 -0.012 0.000 2.307 424 R HA 0.289 4.629 4.340 -0.001 0.000 0.200 424 R C 0.408 176.668 176.300 -0.066 0.000 0.893 424 R CA 0.387 56.466 56.100 -0.036 0.000 1.042 424 R CB 1.242 31.487 30.300 -0.092 0.000 1.059 424 R HN 0.299 nan 8.270 nan 0.000 0.530 425 G N 0.306 109.073 108.800 -0.056 0.000 2.673 425 G HA2 0.504 4.464 3.960 -0.001 0.000 0.292 425 G HA3 0.504 4.464 3.960 -0.001 0.000 0.292 425 G C -2.059 172.979 174.900 0.232 0.000 1.450 425 G CA -0.418 44.666 45.100 -0.027 0.000 0.837 425 G HN -0.009 nan 8.290 nan 0.000 0.505 426 F N 0.496 120.522 119.950 0.127 0.000 2.608 426 F HA 0.818 5.344 4.527 -0.001 0.000 0.309 426 F C -1.158 174.576 175.800 -0.110 0.000 1.103 426 F CA -1.072 56.907 58.000 -0.035 0.000 0.954 426 F CB 2.106 41.026 39.000 -0.134 0.000 1.267 426 F HN 0.523 nan 8.300 nan 0.000 0.444 427 I N 5.335 125.316 120.570 -0.982 0.000 2.722 427 I HA 0.729 4.898 4.170 -0.001 0.000 0.295 427 I C -1.827 173.584 176.117 -1.178 0.000 1.161 427 I CA -0.736 60.004 61.300 -0.934 0.000 1.032 427 I CB 1.987 39.463 38.000 -0.872 0.000 1.244 427 I HN 0.381 nan 8.210 nan 0.000 0.421 428 V N 6.622 125.970 119.914 -0.942 0.000 2.656 428 V HA 0.559 4.678 4.120 -0.001 0.000 0.307 428 V C -1.044 174.720 176.094 -0.551 0.000 1.051 428 V CA -0.572 61.309 62.300 -0.697 0.000 0.893 428 V CB 1.779 33.164 31.823 -0.731 0.000 0.999 428 V HN 0.482 nan 8.190 nan 0.000 0.426 429 F N 2.196 122.065 119.950 -0.134 0.000 2.551 429 F HA 0.585 5.112 4.527 -0.001 0.000 0.316 429 F C 0.110 175.881 175.800 -0.049 0.000 1.089 429 F CA -0.650 57.318 58.000 -0.053 0.000 0.915 429 F CB 2.045 40.978 39.000 -0.111 0.000 1.186 429 F HN 0.480 nan 8.300 nan 0.000 0.456 430 N N 1.910 120.693 118.700 0.138 0.000 2.623 430 N HA 0.182 4.922 4.740 -0.001 0.000 0.256 430 N C -0.853 174.634 175.510 -0.039 0.000 1.045 430 N CA -0.234 52.827 53.050 0.020 0.000 0.863 430 N CB 0.454 38.945 38.487 0.006 0.000 1.182 430 N HN 0.551 nan 8.380 nan 0.000 0.523 431 N N 1.926 120.555 118.700 -0.118 0.000 2.275 431 N HA 0.164 4.903 4.740 -0.001 0.000 0.236 431 N C -1.099 174.250 175.510 -0.267 0.000 1.154 431 N CA -0.170 52.783 53.050 -0.161 0.000 0.866 431 N CB 0.282 38.660 38.487 -0.180 0.000 1.093 431 N HN 0.483 nan 8.380 nan 0.000 0.515 432 D N -0.573 119.582 120.400 -0.409 0.000 2.332 432 D HA 0.158 4.798 4.640 -0.001 0.000 0.252 432 D C -0.037 175.944 176.300 -0.532 0.000 1.050 432 D CA -0.254 53.303 54.000 -0.739 0.000 0.970 432 D CB 1.103 40.997 40.800 -1.509 0.000 1.141 432 D HN 0.054 nan 8.370 nan 0.000 0.485 433 D N 0.942 121.099 120.400 -0.406 0.000 2.344 433 D HA 0.087 4.727 4.640 -0.001 0.000 0.242 433 D C -0.007 176.441 176.300 0.245 0.000 1.159 433 D CA 0.133 54.140 54.000 0.013 0.000 0.859 433 D CB -0.059 40.844 40.800 0.172 0.000 0.925 433 D HN 0.337 nan 8.370 nan 0.000 0.510 434 W N -0.912 120.408 121.300 0.034 0.000 3.047 434 W HA 0.434 5.093 4.660 -0.001 0.000 0.341 434 W C -0.338 176.211 176.519 0.050 0.000 1.225 434 W CA -1.109 56.259 57.345 0.039 0.000 1.150 434 W CB 0.380 29.862 29.460 0.038 0.000 1.470 434 W HN -0.447 nan 8.180 nan 0.000 0.578 435 Q N 2.037 122.034 119.800 0.329 0.000 2.364 435 Q HA 0.254 4.594 4.340 -0.001 0.000 0.267 435 Q C -1.091 175.044 176.000 0.225 0.000 0.999 435 Q CA -0.305 55.619 55.803 0.201 0.000 0.886 435 Q CB 1.379 30.217 28.738 0.167 0.000 1.243 435 Q HN 0.768 nan 8.270 nan 0.000 0.415 436 L N 2.252 123.560 121.223 0.141 0.000 2.296 436 L HA 0.396 4.735 4.340 -0.001 0.000 0.286 436 L C -0.850 176.095 176.870 0.125 0.000 1.023 436 L CA -0.066 54.866 54.840 0.154 0.000 0.812 436 L CB 1.529 43.658 42.059 0.117 0.000 1.223 436 L HN 0.511 nan 8.230 nan 0.000 0.421 437 S N 3.116 118.890 115.700 0.124 0.000 2.511 437 S HA 0.660 5.130 4.470 -0.001 0.000 0.233 437 S C -1.343 173.288 174.600 0.052 0.000 1.104 437 S CA -0.356 57.891 58.200 0.078 0.000 1.129 437 S CB 0.856 64.100 63.200 0.073 0.000 1.159 437 S HN 0.711 nan 8.310 nan 0.000 0.451 438 S N 2.016 117.718 115.700 0.004 0.000 2.570 438 S HA 0.582 5.052 4.470 -0.001 0.000 0.270 438 S C -1.030 173.524 174.600 -0.076 0.000 1.149 438 S CA -0.775 57.387 58.200 -0.063 0.000 0.837 438 S CB 2.037 65.114 63.200 -0.205 0.000 1.124 438 S HN 0.554 nan 8.310 nan 0.000 0.465 439 T N 2.573 117.070 114.554 -0.095 0.000 2.749 439 T HA 0.624 4.973 4.350 -0.001 0.000 0.287 439 T C -0.584 174.037 174.700 -0.132 0.000 0.970 439 T CA -0.306 61.737 62.100 -0.094 0.000 0.980 439 T CB -0.076 68.745 68.868 -0.079 0.000 0.924 439 T HN 0.327 nan 8.240 nan 0.000 0.456 440 L N 2.389 123.565 121.223 -0.078 0.000 2.341 440 L HA 0.584 4.923 4.340 -0.001 0.000 0.267 440 L C -0.090 176.681 176.870 -0.164 0.000 1.009 440 L CA -1.419 53.329 54.840 -0.154 0.000 0.819 440 L CB 1.841 43.793 42.059 -0.180 0.000 1.323 440 L HN 0.382 nan 8.230 nan 0.000 0.425 441 Q N 0.679 120.369 119.800 -0.183 0.000 2.295 441 Q HA 0.155 4.495 4.340 -0.001 0.000 0.259 441 Q C 0.570 176.268 176.000 -0.502 0.000 0.976 441 Q CA 0.193 55.859 55.803 -0.229 0.000 0.923 441 Q CB 1.327 30.003 28.738 -0.103 0.000 1.185 441 Q HN 0.727 nan 8.270 nan 0.000 0.410 442 T N 0.363 114.513 114.554 -0.674 0.000 3.037 442 T HA 0.271 4.621 4.350 -0.001 0.000 0.252 442 T C 1.292 175.667 174.700 -0.541 0.000 1.073 442 T CA 0.457 61.836 62.100 -1.202 0.000 1.091 442 T CB -0.052 68.226 68.868 -0.983 0.000 0.935 442 T HN 1.022 nan 8.240 nan 0.000 0.488 443 G N 0.982 109.607 108.800 -0.292 0.000 2.179 443 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.260 443 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.260 443 G C -0.243 174.591 174.900 -0.110 0.000 0.977 443 G CA 0.204 45.224 45.100 -0.134 0.000 0.641 443 G HN 0.570 nan 8.290 nan 0.000 0.533 444 L N 2.063 123.183 121.223 -0.170 0.000 2.360 444 L HA 0.627 4.967 4.340 -0.001 0.000 0.271 444 L C -1.372 175.469 176.870 -0.049 0.000 1.057 444 L CA -2.359 52.414 54.840 -0.111 0.000 0.803 444 L CB 0.702 42.608 42.059 -0.255 0.000 1.207 444 L HN -0.050 nan 8.230 nan 0.000 0.445 445 P HA 0.136 nan 4.420 nan 0.000 0.272 445 P C -0.110 177.242 177.300 0.086 0.000 1.223 445 P CA -0.426 62.703 63.100 0.049 0.000 0.784 445 P CB 0.506 32.243 31.700 0.062 0.000 0.923 446 G N 0.379 109.185 108.800 0.010 0.000 2.647 446 G HA2 0.414 4.374 3.960 -0.001 0.000 0.234 446 G HA3 0.414 4.374 3.960 -0.001 0.000 0.234 446 G C 0.288 175.198 174.900 0.017 0.000 1.252 446 G CA 0.489 45.570 45.100 -0.032 0.000 0.846 446 G HN 0.857 nan 8.290 nan 0.000 0.589 447 G N -1.168 107.612 108.800 -0.032 0.000 2.362 447 G HA2 0.451 4.411 3.960 -0.001 0.000 0.288 447 G HA3 0.451 4.411 3.960 -0.001 0.000 0.288 447 G C -0.833 174.054 174.900 -0.023 0.000 1.305 447 G CA -0.233 44.830 45.100 -0.061 0.000 0.910 447 G HN 0.927 nan 8.290 nan 0.000 0.518 448 T N 1.020 115.516 114.554 -0.097 0.000 2.772 448 T HA 0.638 4.987 4.350 -0.001 0.000 0.288 448 T C -1.201 173.413 174.700 -0.143 0.000 0.994 448 T CA -0.030 62.085 62.100 0.024 0.000 0.951 448 T CB 0.808 69.718 68.868 0.070 0.000 0.933 448 T HN 0.403 nan 8.240 nan 0.000 0.447 449 Y N 0.620 120.905 120.300 -0.025 0.000 2.420 449 Y HA 0.460 5.010 4.550 -0.001 0.000 0.334 449 Y C 0.565 176.443 175.900 -0.038 0.000 1.094 449 Y CA -1.151 56.927 58.100 -0.036 0.000 1.126 449 Y CB 0.964 39.406 38.460 -0.030 0.000 1.217 449 Y HN 0.575 nan 8.280 nan 0.000 0.462 450 c N 2.952 121.603 118.600 0.086 0.000 2.369 450 c HA 0.188 4.758 4.570 -0.001 0.000 0.358 450 c C 0.586 174.689 174.090 0.022 0.000 1.274 450 c CA -1.143 55.202 56.329 0.026 0.000 1.935 450 c CB -0.453 42.047 42.510 -0.017 0.000 2.431 450 c HN 0.847 nan 8.230 nan 0.000 0.545 451 N N 1.681 120.385 118.700 0.008 0.000 2.420 451 N HA 0.126 4.866 4.740 -0.001 0.000 0.262 451 N C 0.883 176.367 175.510 -0.043 0.000 1.144 451 N CA -0.289 52.751 53.050 -0.016 0.000 0.952 451 N CB 1.055 39.521 38.487 -0.035 0.000 1.081 451 N HN 0.686 nan 8.380 nan 0.000 0.480 452 V N 2.786 122.681 119.914 -0.033 0.000 3.573 452 V HA 0.010 4.129 4.120 -0.001 0.000 0.270 452 V C 1.563 177.631 176.094 -0.044 0.000 1.221 452 V CA 0.350 62.649 62.300 -0.002 0.000 1.163 452 V CB -0.657 31.234 31.823 0.114 0.000 0.847 452 V HN 0.642 nan 8.190 nan 0.000 0.468 453 I N 2.039 122.516 120.570 -0.155 0.000 2.429 453 I HA -0.010 4.160 4.170 -0.001 0.000 0.247 453 I C 2.692 178.701 176.117 -0.180 0.000 1.099 453 I CA 1.844 62.984 61.300 -0.267 0.000 1.422 453 I CB -0.975 36.633 38.000 -0.653 0.000 1.112 453 I HN 0.584 nan 8.210 nan 0.000 0.430 454 S N -0.225 115.384 115.700 -0.152 0.000 2.478 454 S HA 0.291 4.761 4.470 -0.001 0.000 0.222 454 S C 1.076 175.641 174.600 -0.059 0.000 1.008 454 S CA 0.390 58.530 58.200 -0.100 0.000 0.928 454 S CB 0.101 63.247 63.200 -0.091 0.000 0.781 454 S HN 0.417 nan 8.310 nan 0.000 0.518 455 G N -0.181 108.589 108.800 -0.049 0.000 2.731 455 G HA2 0.552 4.512 3.960 -0.001 0.000 0.309 455 G HA3 0.552 4.512 3.960 -0.001 0.000 0.309 455 G C -2.259 172.628 174.900 -0.022 0.000 1.273 455 G CA -0.637 44.446 45.100 -0.029 0.000 0.798 455 G HN 0.173 nan 8.290 nan 0.000 0.509 456 D N -0.428 119.958 120.400 -0.022 0.000 2.523 456 D HA 0.329 4.968 4.640 -0.001 0.000 0.236 456 D C -0.920 175.360 176.300 -0.034 0.000 1.094 456 D CA -0.568 53.416 54.000 -0.028 0.000 0.942 456 D CB 2.848 43.630 40.800 -0.030 0.000 1.447 456 D HN 0.376 nan 8.370 nan 0.000 0.479 457 K N 1.254 121.628 120.400 -0.043 0.000 2.262 457 K HA 0.376 4.695 4.320 -0.001 0.000 0.282 457 K C -1.296 175.277 176.600 -0.044 0.000 1.066 457 K CA -0.381 55.880 56.287 -0.042 0.000 0.901 457 K CB 0.633 33.106 32.500 -0.044 0.000 1.089 457 K HN 0.099 nan 8.250 nan 0.000 0.476 458 V N 5.156 125.048 119.914 -0.037 0.000 2.326 458 V HA 0.375 4.494 4.120 -0.001 0.000 0.281 458 V C 0.871 176.947 176.094 -0.030 0.000 1.015 458 V CA 0.061 62.341 62.300 -0.034 0.000 0.823 458 V CB 0.277 32.083 31.823 -0.028 0.000 1.009 458 V HN 1.181 nan 8.190 nan 0.000 0.436 459 G N 5.404 114.186 108.800 -0.030 0.000 2.574 459 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.286 459 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.286 459 G C 0.387 175.269 174.900 -0.029 0.000 1.212 459 G CA 0.776 45.861 45.100 -0.026 0.000 0.979 459 G HN 0.889 nan 8.290 nan 0.000 0.557 460 N N 1.112 119.795 118.700 -0.028 0.000 3.052 460 N HA 0.479 5.219 4.740 -0.001 0.000 0.302 460 N C -0.060 175.430 175.510 -0.033 0.000 1.332 460 N CA 0.900 53.930 53.050 -0.032 0.000 1.129 460 N CB -0.080 38.389 38.487 -0.030 0.000 1.436 460 N HN 1.048 nan 8.380 nan 0.000 0.536 461 S N -1.418 114.263 115.700 -0.032 0.000 2.615 461 S HA 0.572 5.041 4.470 -0.001 0.000 0.269 461 S C -1.122 173.460 174.600 -0.030 0.000 1.161 461 S CA -0.929 57.253 58.200 -0.030 0.000 0.817 461 S CB 0.828 64.013 63.200 -0.026 0.000 1.131 461 S HN 0.101 nan 8.310 nan 0.000 0.467 462 c N 1.369 119.954 118.600 -0.026 0.000 2.561 462 c HA 0.782 5.352 4.570 -0.001 0.000 0.319 462 c C 1.903 175.979 174.090 -0.023 0.000 1.198 462 c CA 0.041 56.355 56.329 -0.025 0.000 1.665 462 c CB 1.223 43.721 42.510 -0.020 0.000 2.258 462 c HN 1.097 nan 8.230 nan 0.000 0.493 463 T N -1.448 113.092 114.554 -0.023 0.000 3.081 463 T HA 0.353 4.702 4.350 -0.001 0.000 0.250 463 T C 0.752 175.438 174.700 -0.023 0.000 1.100 463 T CA 0.692 62.779 62.100 -0.022 0.000 1.038 463 T CB 0.135 68.991 68.868 -0.020 0.000 0.962 463 T HN 0.927 nan 8.240 nan 0.000 0.516 464 G N 0.840 109.625 108.800 -0.025 0.000 3.259 464 G HA2 0.651 4.610 3.960 -0.001 0.000 0.178 464 G HA3 0.651 4.610 3.960 -0.001 0.000 0.178 464 G C -0.745 174.139 174.900 -0.026 0.000 1.129 464 G CA -1.243 43.839 45.100 -0.029 0.000 0.816 464 G HN 0.396 nan 8.290 nan 0.000 0.634 465 I N 1.031 121.583 120.570 -0.030 0.000 2.752 465 I HA 0.147 4.317 4.170 -0.001 0.000 0.287 465 I C 0.066 176.177 176.117 -0.009 0.000 1.188 465 I CA 0.578 61.865 61.300 -0.022 0.000 1.427 465 I CB 0.727 38.712 38.000 -0.025 0.000 1.365 465 I HN 0.196 nan 8.210 nan 0.000 0.585 466 K N 4.768 125.166 120.400 -0.004 0.000 2.259 466 K HA 0.686 5.005 4.320 -0.001 0.000 0.252 466 K C -1.354 175.255 176.600 0.014 0.000 0.936 466 K CA -0.742 55.554 56.287 0.016 0.000 0.810 466 K CB 2.611 35.118 32.500 0.012 0.000 1.143 466 K HN 0.243 nan 8.250 nan 0.000 0.427 467 V N 2.926 122.866 119.914 0.043 0.000 2.444 467 V HA 0.188 4.308 4.120 -0.001 0.000 0.294 467 V C -1.322 174.805 176.094 0.055 0.000 1.022 467 V CA -0.920 61.367 62.300 -0.022 0.000 0.850 467 V CB 1.058 32.836 31.823 -0.074 0.000 0.992 467 V HN 0.653 nan 8.190 nan 0.000 0.426 468 Y N 5.547 125.795 120.300 -0.087 0.000 2.350 468 Y HA 0.634 5.183 4.550 -0.001 0.000 0.340 468 Y C -0.365 175.493 175.900 -0.070 0.000 1.006 468 Y CA -0.610 57.462 58.100 -0.046 0.000 1.166 468 Y CB 1.415 39.835 38.460 -0.067 0.000 1.168 468 Y HN 0.398 nan 8.280 nan 0.000 0.502 469 V N 7.174 126.650 119.914 -0.731 0.000 2.370 469 V HA 0.320 4.440 4.120 -0.001 0.000 0.283 469 V C 0.021 175.614 176.094 -0.834 0.000 1.023 469 V CA -0.639 61.300 62.300 -0.602 0.000 0.857 469 V CB 1.062 32.750 31.823 -0.226 0.000 0.985 469 V HN 0.948 nan 8.190 nan 0.000 0.443 470 S N 3.298 118.633 115.700 -0.608 0.000 2.617 470 S HA 0.109 4.579 4.470 -0.001 0.000 0.259 470 S C 1.574 176.062 174.600 -0.186 0.000 1.301 470 S CA 0.091 58.084 58.200 -0.346 0.000 0.984 470 S CB 0.989 64.107 63.200 -0.136 0.000 0.954 470 S HN 1.034 nan 8.310 nan 0.000 0.572 471 S N 0.293 115.945 115.700 -0.080 0.000 2.419 471 S HA -0.191 4.279 4.470 -0.001 0.000 0.233 471 S C 1.213 175.781 174.600 -0.054 0.000 1.016 471 S CA 1.160 59.332 58.200 -0.047 0.000 0.974 471 S CB -0.896 62.297 63.200 -0.011 0.000 0.786 471 S HN 0.913 nan 8.310 nan 0.000 0.492 472 D N 0.737 121.100 120.400 -0.062 0.000 2.336 472 D HA 0.189 4.829 4.640 -0.001 0.000 0.229 472 D C 1.420 177.668 176.300 -0.087 0.000 1.061 472 D CA 0.679 54.644 54.000 -0.059 0.000 0.875 472 D CB -0.685 40.089 40.800 -0.044 0.000 0.904 472 D HN 0.627 nan 8.370 nan 0.000 0.525 473 G N 0.219 108.947 108.800 -0.120 0.000 2.179 473 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.260 473 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.260 473 G C 0.513 175.286 174.900 -0.212 0.000 0.977 473 G CA 0.683 45.686 45.100 -0.162 0.000 0.641 473 G HN 0.795 nan 8.290 nan 0.000 0.533 474 T N -1.523 112.921 114.554 -0.184 0.000 2.899 474 T HA 0.882 5.231 4.350 -0.001 0.000 0.284 474 T C 0.059 174.618 174.700 -0.236 0.000 1.004 474 T CA 0.588 62.575 62.100 -0.188 0.000 1.043 474 T CB 2.309 71.100 68.868 -0.129 0.000 1.013 474 T HN 1.961 nan 8.240 nan 0.000 0.518 475 A N 1.218 123.893 122.820 -0.241 0.000 2.604 475 A HA 0.620 4.939 4.320 -0.001 0.000 0.295 475 A C -0.876 176.433 177.584 -0.458 0.000 1.067 475 A CA -0.988 50.815 52.037 -0.389 0.000 0.683 475 A CB 1.642 20.315 19.000 -0.545 0.000 1.281 475 A HN 0.957 nan 8.150 nan 0.000 0.407 476 Q N 0.659 120.165 119.800 -0.490 0.000 2.256 476 Q HA 0.651 4.991 4.340 -0.001 0.000 0.254 476 Q C -1.892 173.735 176.000 -0.621 0.000 0.916 476 Q CA -0.220 55.359 55.803 -0.373 0.000 0.932 476 Q CB 0.617 29.241 28.738 -0.190 0.000 1.207 476 Q HN 0.525 nan 8.270 nan 0.000 0.426 477 F N 1.507 121.403 119.950 -0.090 0.000 2.477 477 F HA 0.342 4.869 4.527 -0.001 0.000 0.335 477 F C 0.038 175.805 175.800 -0.055 0.000 1.130 477 F CA -0.652 57.304 58.000 -0.073 0.000 0.948 477 F CB 2.321 41.269 39.000 -0.087 0.000 1.154 477 F HN 0.346 nan 8.300 nan 0.000 0.439 478 S N 5.177 120.929 115.700 0.088 0.000 2.640 478 S HA 0.762 5.232 4.470 -0.001 0.000 0.320 478 S C -0.884 173.756 174.600 0.066 0.000 1.097 478 S CA -0.359 57.878 58.200 0.062 0.000 1.092 478 S CB 0.061 63.274 63.200 0.023 0.000 0.988 478 S HN 0.511 nan 8.310 nan 0.000 0.470 479 I N 3.404 124.016 120.570 0.072 0.000 2.478 479 I HA 0.324 4.493 4.170 -0.001 0.000 0.287 479 I C 0.117 176.264 176.117 0.051 0.000 1.042 479 I CA -0.588 60.744 61.300 0.054 0.000 1.067 479 I CB 2.138 40.169 38.000 0.051 0.000 1.233 479 I HN 0.524 nan 8.210 nan 0.000 0.431 480 S N 4.293 120.018 115.700 0.042 0.000 2.584 480 S HA 0.128 4.598 4.470 -0.001 0.000 0.273 480 S C 1.318 175.939 174.600 0.035 0.000 1.311 480 S CA -0.616 57.611 58.200 0.045 0.000 1.034 480 S CB 0.646 63.870 63.200 0.039 0.000 0.939 480 S HN 0.746 nan 8.310 nan 0.000 0.513 481 N N 2.587 121.308 118.700 0.035 0.000 2.520 481 N HA -0.103 4.637 4.740 -0.001 0.000 0.185 481 N C 1.161 176.684 175.510 0.023 0.000 1.068 481 N CA 1.075 54.133 53.050 0.013 0.000 0.911 481 N CB -0.483 38.009 38.487 0.009 0.000 0.961 481 N HN 0.565 nan 8.380 nan 0.000 0.446 482 S N -1.350 114.369 115.700 0.031 0.000 2.540 482 S HA 0.471 4.941 4.470 -0.001 0.000 0.218 482 S C 0.803 175.418 174.600 0.024 0.000 0.977 482 S CA -0.427 57.790 58.200 0.028 0.000 0.918 482 S CB -0.084 63.134 63.200 0.030 0.000 0.806 482 S HN 0.472 nan 8.310 nan 0.000 0.496 483 A N 1.707 124.542 122.820 0.025 0.000 2.498 483 A HA 0.248 4.567 4.320 -0.001 0.000 0.239 483 A C 1.285 178.884 177.584 0.025 0.000 1.068 483 A CA 0.002 52.051 52.037 0.019 0.000 0.766 483 A CB 0.027 19.038 19.000 0.019 0.000 1.003 483 A HN 0.565 nan 8.150 nan 0.000 0.497 484 Q N 0.594 120.401 119.800 0.012 0.000 2.096 484 Q HA -0.151 4.188 4.340 -0.001 0.000 0.204 484 Q C -0.488 175.537 176.000 0.042 0.000 0.982 484 Q CA 1.790 57.602 55.803 0.015 0.000 0.850 484 Q CB 0.143 28.876 28.738 -0.008 0.000 0.901 484 Q HN 0.773 nan 8.270 nan 0.000 0.422 485 D N 0.749 121.167 120.400 0.030 0.000 2.446 485 D HA 0.157 4.797 4.640 -0.001 0.000 0.251 485 D C -2.304 174.047 176.300 0.085 0.000 1.137 485 D CA -1.539 52.505 54.000 0.074 0.000 0.890 485 D CB 1.572 42.320 40.800 -0.087 0.000 1.071 485 D HN 0.219 nan 8.370 nan 0.000 0.528 486 P HA 0.061 nan 4.420 nan 0.000 0.269 486 P C -0.724 176.730 177.300 0.258 0.000 1.601 486 P CA -0.106 63.096 63.100 0.170 0.000 0.831 486 P CB -0.811 30.965 31.700 0.127 0.000 1.688 487 F N -1.603 118.282 119.950 -0.109 0.000 2.678 487 F HA 0.654 5.180 4.527 -0.001 0.000 0.308 487 F C -1.707 173.932 175.800 -0.267 0.000 1.118 487 F CA -2.161 55.669 58.000 -0.284 0.000 0.959 487 F CB 0.754 39.437 39.000 -0.529 0.000 1.305 487 F HN -0.314 nan 8.300 nan 0.000 0.443 488 I N 2.261 122.633 120.570 -0.330 0.000 2.545 488 I HA 0.801 4.971 4.170 -0.001 0.000 0.292 488 I C -0.875 175.057 176.117 -0.309 0.000 1.040 488 I CA -1.165 59.961 61.300 -0.291 0.000 1.068 488 I CB 2.114 40.089 38.000 -0.043 0.000 1.251 488 I HN 1.033 nan 8.210 nan 0.000 0.424 489 A N 7.438 130.119 122.820 -0.231 0.000 2.398 489 A HA 0.898 5.217 4.320 -0.001 0.000 0.301 489 A C -0.912 176.710 177.584 0.063 0.000 1.041 489 A CA -0.483 51.465 52.037 -0.148 0.000 0.711 489 A CB 1.347 20.168 19.000 -0.297 0.000 1.240 489 A HN 0.703 nan 8.150 nan 0.000 0.420 490 I N -0.044 120.639 120.570 0.190 0.000 2.828 490 I HA 0.954 5.123 4.170 -0.001 0.000 0.302 490 I C -0.660 175.599 176.117 0.236 0.000 1.101 490 I CA -0.980 60.402 61.300 0.137 0.000 1.031 490 I CB 2.449 40.473 38.000 0.041 0.000 1.231 490 I HN 0.945 nan 8.210 nan 0.000 0.427 491 H N 2.343 121.550 119.070 0.229 0.000 2.990 491 H HA 0.699 5.255 4.556 -0.001 0.000 0.336 491 H C 0.380 175.846 175.328 0.230 0.000 1.306 491 H CA -0.396 55.715 56.048 0.104 0.000 1.118 491 H CB 1.139 30.837 29.762 -0.105 0.000 1.856 491 H HN 0.695 nan 8.280 nan 0.000 0.538 492 A N 0.287 123.317 122.820 0.349 0.000 2.009 492 A HA -0.266 4.054 4.320 -0.001 0.000 0.222 492 A C 1.424 179.170 177.584 0.270 0.000 1.175 492 A CA 2.211 54.422 52.037 0.290 0.000 0.651 492 A CB -0.819 18.271 19.000 0.150 0.000 0.815 492 A HN 0.805 nan 8.150 nan 0.000 0.459 493 E N -0.519 119.951 120.200 0.450 0.000 2.479 493 E HA 0.019 4.368 4.350 -0.001 0.000 0.193 493 E C 1.319 178.035 176.600 0.193 0.000 1.049 493 E CA 0.570 57.185 56.400 0.358 0.000 0.870 493 E CB 0.071 30.081 29.700 0.517 0.000 0.944 493 E HN 0.753 nan 8.360 nan 0.000 0.492 494 S N 0.364 116.060 115.700 -0.006 0.000 2.554 494 S HA 0.099 4.568 4.470 -0.001 0.000 0.226 494 S C 0.574 175.137 174.600 -0.062 0.000 0.980 494 S CA -0.454 57.684 58.200 -0.104 0.000 0.939 494 S CB 0.083 63.106 63.200 -0.295 0.000 0.832 494 S HN -0.020 nan 8.310 nan 0.000 0.486 495 K N 1.907 122.238 120.400 -0.115 0.000 2.322 495 K HA 0.351 4.670 4.320 -0.001 0.000 0.283 495 K C -0.169 176.284 176.600 -0.246 0.000 1.042 495 K CA -0.520 55.513 56.287 -0.423 0.000 0.958 495 K CB 0.450 32.538 32.500 -0.687 0.000 0.984 495 K HN 0.314 nan 8.250 nan 0.000 0.473 496 L N 0.000 121.082 121.223 -0.236 0.000 2.949 496 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 496 L CA 0.000 54.759 54.840 -0.135 0.000 0.813 496 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502