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 1jx4_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVLFVDFDYF YAQVEEVLNP SLKGKPVVVC VFSGRFEDSG AVATANYEAR DATA SEQUENCE KFGVKAGIPI VEAKKILPNA VYLPXRKEVY QQVSSRIXNL LREYSEKIEI DATA SEQUENCE ASIDEAYLDI SDKVRDYREA YNLGLEIKNK ILEKEKITVT VGISKNKVFA DATA SEQUENCE KIAADXAKPN GIKVIDDEEV KRLIRELDIA DVPGIGNITA EKLKKLGINK DATA SEQUENCE LVDTLSIEFD KLKGXIGEAK AKYLISLARD EYNEPIRTRV RKSIGRIVTX DATA SEQUENCE KRNSRNLEEI KPYLFRAIEE SYYKLDKRIP KAIHVVAVTE DLDIVSRGRT DATA SEQUENCE FPHGISKETA YSESVKLLQK ILEEDERKIR RIGVRFSKFI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.230 176.117 0.189 0.000 1.063 2 I CA 0.000 61.401 61.300 0.168 0.000 1.566 2 I CB 0.000 38.077 38.000 0.129 0.000 1.214 3 V N 6.432 126.486 119.914 0.233 0.000 2.513 3 V HA 0.533 4.655 4.120 0.004 0.000 0.299 3 V C -0.388 175.853 176.094 0.246 0.000 1.035 3 V CA -0.584 61.858 62.300 0.237 0.000 0.889 3 V CB 2.331 34.312 31.823 0.264 0.000 0.988 3 V HN 0.505 nan 8.190 nan 0.000 0.440 4 L N 5.293 126.653 121.223 0.227 0.000 2.343 4 L HA 0.638 4.980 4.340 0.004 0.000 0.278 4 L C -1.323 175.670 176.870 0.205 0.000 0.996 4 L CA -0.450 54.497 54.840 0.179 0.000 0.831 4 L CB 1.303 43.423 42.059 0.103 0.000 1.232 4 L HN 0.640 nan 8.230 nan 0.000 0.413 5 F N 5.742 125.684 119.950 -0.014 0.000 2.443 5 F HA 0.686 5.215 4.527 0.004 0.000 0.335 5 F C -1.063 174.635 175.800 -0.170 0.000 1.104 5 F CA -0.604 57.285 58.000 -0.185 0.000 1.013 5 F CB 1.623 40.483 39.000 -0.234 0.000 1.136 5 F HN 0.094 nan 8.300 nan 0.000 0.470 6 V N 5.369 124.803 119.914 -0.800 0.000 2.495 6 V HA 0.351 4.473 4.120 0.004 0.000 0.298 6 V C -1.190 174.289 176.094 -1.024 0.000 1.031 6 V CA -0.684 61.240 62.300 -0.627 0.000 0.871 6 V CB 1.617 33.285 31.823 -0.259 0.000 0.988 6 V HN 0.704 nan 8.190 nan 0.000 0.432 7 D N 4.275 124.253 120.400 -0.703 0.000 2.542 7 D HA 0.348 4.991 4.640 0.004 0.000 0.252 7 D C -0.733 175.447 176.300 -0.200 0.000 1.222 7 D CA -0.423 53.194 54.000 -0.637 0.000 0.895 7 D CB 1.096 41.605 40.800 -0.486 0.000 1.207 7 D HN 0.128 nan 8.370 nan 0.000 0.558 8 F N 1.611 121.365 119.950 -0.326 0.000 2.518 8 F HA 0.174 4.703 4.527 0.003 0.000 0.359 8 F C 1.296 177.034 175.800 -0.103 0.000 1.118 8 F CA -0.549 57.310 58.000 -0.235 0.000 1.287 8 F CB 0.152 38.922 39.000 -0.383 0.000 1.132 8 F HN 0.165 nan 8.300 nan 0.000 0.587 9 D N 2.477 122.944 120.400 0.111 0.000 2.350 9 D HA 0.048 4.691 4.640 0.004 0.000 0.249 9 D C 0.339 176.606 176.300 -0.055 0.000 1.119 9 D CA -0.038 54.030 54.000 0.113 0.000 0.886 9 D CB 0.215 41.094 40.800 0.132 0.000 1.195 9 D HN 0.627 nan 8.370 nan 0.000 0.437 10 Y N -0.028 120.406 120.300 0.224 0.000 2.922 10 Y HA -0.359 4.193 4.550 0.003 0.000 0.220 10 Y C 0.861 176.813 175.900 0.088 0.000 1.086 10 Y CA -0.411 57.754 58.100 0.108 0.000 0.937 10 Y CB -2.344 36.188 38.460 0.119 0.000 1.125 10 Y HN 0.295 nan 8.280 nan 0.000 0.514 11 F N 1.359 121.215 119.950 -0.156 0.000 2.045 11 F HA -0.351 4.180 4.527 0.007 0.000 0.297 11 F C 2.125 177.846 175.800 -0.132 0.000 1.114 11 F CA 2.214 60.124 58.000 -0.150 0.000 1.207 11 F CB -0.696 38.292 39.000 -0.020 0.000 0.964 11 F HN 0.363 nan 8.300 nan 0.000 0.486 12 Y N 0.027 120.004 120.300 -0.538 0.000 2.224 12 Y HA -0.047 4.504 4.550 0.002 0.000 0.289 12 Y C 2.615 178.097 175.900 -0.695 0.000 1.146 12 Y CA 0.619 58.050 58.100 -1.115 0.000 1.182 12 Y CB -1.843 36.021 38.460 -0.993 0.000 0.983 12 Y HN 0.171 nan 8.280 nan 0.000 0.524 13 A N -0.283 122.468 122.820 -0.114 0.000 1.930 13 A HA -0.217 4.105 4.320 0.004 0.000 0.217 13 A C 2.286 179.896 177.584 0.044 0.000 1.175 13 A CA 1.546 53.606 52.037 0.040 0.000 0.627 13 A CB -0.739 18.385 19.000 0.206 0.000 0.815 13 A HN 0.498 nan 8.150 nan 0.000 0.443 14 Q N -0.262 119.457 119.800 -0.134 0.000 2.119 14 Q HA -0.115 4.227 4.340 0.004 0.000 0.201 14 Q C 1.944 177.826 176.000 -0.197 0.000 0.972 14 Q CA 1.690 57.327 55.803 -0.275 0.000 0.847 14 Q CB -0.176 28.091 28.738 -0.785 0.000 0.903 14 Q HN 0.418 nan 8.270 nan 0.000 0.433 15 V N 1.479 121.196 119.914 -0.328 0.000 2.332 15 V HA -0.251 3.872 4.120 0.004 0.000 0.248 15 V C 2.204 178.260 176.094 -0.064 0.000 1.055 15 V CA 1.918 64.078 62.300 -0.233 0.000 1.038 15 V CB -0.505 31.112 31.823 -0.344 0.000 0.651 15 V HN 0.389 nan 8.190 nan 0.000 0.450 16 E N 0.039 120.217 120.200 -0.035 0.000 2.118 16 E HA -0.241 4.112 4.350 0.004 0.000 0.195 16 E C 2.164 178.785 176.600 0.035 0.000 0.992 16 E CA 1.327 57.754 56.400 0.045 0.000 0.804 16 E CB -0.212 29.530 29.700 0.069 0.000 0.741 16 E HN 0.722 nan 8.360 nan 0.000 0.458 17 E N 0.331 120.552 120.200 0.035 0.000 2.150 17 E HA -0.093 4.259 4.350 0.004 0.000 0.193 17 E C 2.207 178.825 176.600 0.029 0.000 0.985 17 E CA 0.717 57.148 56.400 0.052 0.000 0.814 17 E CB 0.106 29.867 29.700 0.101 0.000 0.752 17 E HN 0.028 nan 8.360 nan 0.000 0.466 18 V N 0.989 120.907 119.914 0.006 0.000 2.379 18 V HA -0.199 3.924 4.120 0.004 0.000 0.245 18 V C 2.009 178.108 176.094 0.008 0.000 1.044 18 V CA 1.163 63.463 62.300 0.001 0.000 1.036 18 V CB -0.181 31.632 31.823 -0.017 0.000 0.664 18 V HN 0.193 nan 8.190 nan 0.000 0.453 19 L N 0.228 121.459 121.223 0.013 0.000 2.291 19 L HA 0.092 4.434 4.340 0.004 0.000 0.214 19 L C 1.023 177.905 176.870 0.020 0.000 1.120 19 L CA 1.328 56.178 54.840 0.017 0.000 0.799 19 L CB -0.506 41.568 42.059 0.024 0.000 0.925 19 L HN 0.405 nan 8.230 nan 0.000 0.446 20 N N -1.324 117.391 118.700 0.025 0.000 2.710 20 N HA 0.203 4.945 4.740 0.004 0.000 0.244 20 N C -2.229 173.297 175.510 0.028 0.000 1.321 20 N CA -1.547 51.518 53.050 0.025 0.000 0.758 20 N CB 1.090 39.594 38.487 0.029 0.000 1.284 20 N HN -0.207 nan 8.380 nan 0.000 0.530 21 P HA -0.137 nan 4.420 nan 0.000 0.220 21 P C 1.155 178.471 177.300 0.026 0.000 1.144 21 P CA 1.175 64.290 63.100 0.026 0.000 0.800 21 P CB 0.206 31.918 31.700 0.020 0.000 0.772 22 S N -1.199 114.515 115.700 0.024 0.000 2.469 22 S HA -0.086 4.387 4.470 0.004 0.000 0.238 22 S C 1.742 176.357 174.600 0.025 0.000 0.998 22 S CA 0.789 59.003 58.200 0.023 0.000 0.957 22 S CB -1.461 61.752 63.200 0.020 0.000 0.764 22 S HN 0.143 nan 8.310 nan 0.000 0.514 23 L N 0.257 121.498 121.223 0.030 0.000 2.291 23 L HA 0.118 4.460 4.340 0.004 0.000 0.214 23 L C 1.189 178.080 176.870 0.036 0.000 1.120 23 L CA 0.483 55.342 54.840 0.032 0.000 0.799 23 L CB -0.411 41.671 42.059 0.038 0.000 0.925 23 L HN 0.206 nan 8.230 nan 0.000 0.446 24 K N 0.505 120.930 120.400 0.042 0.000 2.524 24 K HA 0.058 4.380 4.320 0.004 0.000 0.279 24 K C 1.172 177.791 176.600 0.031 0.000 0.993 24 K CA 0.816 57.130 56.287 0.046 0.000 1.030 24 K CB 0.293 32.820 32.500 0.045 0.000 0.891 24 K HN 0.271 nan 8.250 nan 0.000 0.488 25 G N 2.427 111.242 108.800 0.025 0.000 2.234 25 G HA2 -0.307 3.655 3.960 0.004 0.000 0.260 25 G HA3 -0.307 3.655 3.960 0.004 0.000 0.260 25 G C -0.139 174.772 174.900 0.019 0.000 0.987 25 G CA 0.356 45.467 45.100 0.017 0.000 0.625 25 G HN 0.541 nan 8.290 nan 0.000 0.532 26 K N 1.379 121.789 120.400 0.017 0.000 2.156 26 K HA 0.534 4.856 4.320 0.004 0.000 0.250 26 K C -2.566 174.034 176.600 -0.000 0.000 0.955 26 K CA -2.081 54.215 56.287 0.015 0.000 0.855 26 K CB 2.072 34.577 32.500 0.009 0.000 1.101 26 K HN -0.007 nan 8.250 nan 0.000 0.434 27 P HA 0.063 nan 4.420 nan 0.000 0.276 27 P C -0.837 176.409 177.300 -0.091 0.000 1.235 27 P CA -0.195 62.887 63.100 -0.028 0.000 0.772 27 P CB 0.723 32.428 31.700 0.007 0.000 0.871 28 V N 4.838 124.692 119.914 -0.100 0.000 2.483 28 V HA 0.272 4.394 4.120 0.004 0.000 0.297 28 V C 0.049 176.059 176.094 -0.141 0.000 1.027 28 V CA -0.696 61.537 62.300 -0.111 0.000 0.855 28 V CB 2.363 34.174 31.823 -0.019 0.000 0.995 28 V HN 0.241 nan 8.190 nan 0.000 0.424 29 V N 5.538 125.309 119.914 -0.238 0.000 2.378 29 V HA 0.450 4.572 4.120 0.004 0.000 0.288 29 V C -0.173 175.894 176.094 -0.046 0.000 1.016 29 V CA -0.680 61.507 62.300 -0.187 0.000 0.840 29 V CB 1.878 33.469 31.823 -0.387 0.000 0.994 29 V HN 0.592 nan 8.190 nan 0.000 0.431 30 V N 4.228 124.156 119.914 0.023 0.000 2.383 30 V HA 0.387 4.509 4.120 0.004 0.000 0.275 30 V C 0.091 176.223 176.094 0.064 0.000 1.036 30 V CA -0.215 62.140 62.300 0.092 0.000 0.889 30 V CB 1.160 33.066 31.823 0.138 0.000 0.985 30 V HN 1.008 nan 8.190 nan 0.000 0.459 31 C N 4.325 123.633 119.300 0.013 0.000 2.529 31 C HA 0.686 5.148 4.460 0.004 0.000 0.329 31 C C 0.164 175.022 174.990 -0.220 0.000 1.194 31 C CA -0.863 58.031 59.018 -0.207 0.000 1.779 31 C CB 1.677 29.033 27.740 -0.640 0.000 2.322 31 C HN 0.594 nan 8.230 nan 0.000 0.500 32 V N 2.563 122.333 119.914 -0.240 0.000 2.294 32 V HA 0.284 4.406 4.120 0.004 0.000 0.272 32 V C -0.619 175.351 176.094 -0.207 0.000 1.027 32 V CA -0.069 62.167 62.300 -0.107 0.000 0.823 32 V CB -0.299 31.511 31.823 -0.022 0.000 1.030 32 V HN 0.669 nan 8.190 nan 0.000 0.457 33 F N 3.176 123.132 119.950 0.009 0.000 2.445 33 F HA 0.213 4.740 4.527 -0.000 0.000 0.359 33 F C 1.726 177.497 175.800 -0.048 0.000 1.101 33 F CA 0.060 58.041 58.000 -0.031 0.000 1.177 33 F CB 1.645 40.634 39.000 -0.018 0.000 1.110 33 F HN 0.582 nan 8.300 nan 0.000 0.522 34 S N 1.382 117.109 115.700 0.045 0.000 2.501 34 S HA 0.221 4.694 4.470 0.004 0.000 0.220 34 S C 1.756 176.358 174.600 0.003 0.000 0.997 34 S CA 0.334 58.531 58.200 -0.004 0.000 0.919 34 S CB -0.110 63.042 63.200 -0.079 0.000 0.778 34 S HN 1.176 nan 8.310 nan 0.000 0.523 35 G N 1.957 110.758 108.800 0.002 0.000 2.176 35 G HA2 -0.311 3.651 3.960 0.004 0.000 0.253 35 G HA3 -0.311 3.651 3.960 0.004 0.000 0.253 35 G C 1.042 175.933 174.900 -0.015 0.000 0.979 35 G CA 0.358 45.463 45.100 0.008 0.000 0.641 35 G HN 0.524 nan 8.290 nan 0.000 0.530 36 R N -0.604 119.840 120.500 -0.094 0.000 2.075 36 R HA 0.293 4.636 4.340 0.004 0.000 0.232 36 R C 1.272 177.624 176.300 0.087 0.000 1.126 36 R CA 1.742 57.826 56.100 -0.027 0.000 0.963 36 R CB -0.163 30.110 30.300 -0.046 0.000 0.858 36 R HN 0.874 nan 8.270 nan 0.000 0.435 37 F N -1.711 118.269 119.950 0.049 0.000 2.831 37 F HA 0.367 4.888 4.527 -0.010 0.000 0.318 37 F C -1.013 174.817 175.800 0.050 0.000 1.174 37 F CA -2.077 55.946 58.000 0.038 0.000 0.918 37 F CB 0.636 39.652 39.000 0.026 0.000 1.364 37 F HN -0.357 nan 8.300 nan 0.000 0.475 38 E N 1.520 121.958 120.200 0.396 0.000 2.491 38 E HA 0.136 4.489 4.350 0.004 0.000 0.250 38 E C -0.388 176.384 176.600 0.286 0.000 1.061 38 E CA 1.256 57.803 56.400 0.244 0.000 0.942 38 E CB -0.722 29.087 29.700 0.182 0.000 0.957 38 E HN 0.625 nan 8.360 nan 0.000 0.480 39 D N 1.922 122.425 120.400 0.172 0.000 3.090 39 D HA -0.182 4.461 4.640 0.004 0.000 0.215 39 D C -0.665 175.638 176.300 0.005 0.000 1.140 39 D CA 1.210 55.340 54.000 0.217 0.000 0.937 39 D CB -1.766 39.137 40.800 0.170 0.000 1.108 39 D HN 0.511 nan 8.370 nan 0.000 0.420 40 S N -0.442 115.019 115.700 -0.398 0.000 2.576 40 S HA 0.605 5.077 4.470 0.004 0.000 0.276 40 S C 0.846 175.259 174.600 -0.311 0.000 1.339 40 S CA 0.642 58.355 58.200 -0.812 0.000 1.039 40 S CB 2.417 64.646 63.200 -1.618 0.000 0.902 40 S HN 0.973 nan 8.310 nan 0.000 0.516 41 G N 0.505 109.161 108.800 -0.239 0.000 2.346 41 G HA2 0.543 4.505 3.960 0.004 0.000 0.294 41 G HA3 0.543 4.505 3.960 0.004 0.000 0.294 41 G C -0.930 173.880 174.900 -0.149 0.000 1.294 41 G CA -0.308 44.682 45.100 -0.182 0.000 0.962 41 G HN 1.744 nan 8.290 nan 0.000 0.508 42 A N -1.443 121.289 122.820 -0.148 0.000 2.527 42 A HA 0.877 5.200 4.320 0.004 0.000 0.293 42 A C -0.403 177.119 177.584 -0.105 0.000 1.117 42 A CA -0.230 51.750 52.037 -0.094 0.000 0.723 42 A CB 1.733 20.704 19.000 -0.049 0.000 1.313 42 A HN 1.873 nan 8.150 nan 0.000 0.411 43 V N 1.638 121.519 119.914 -0.054 0.000 2.508 43 V HA 0.378 4.500 4.120 0.004 0.000 0.281 43 V C 1.387 177.477 176.094 -0.006 0.000 1.041 43 V CA 0.743 63.026 62.300 -0.028 0.000 1.016 43 V CB 0.701 32.525 31.823 0.001 0.000 0.984 43 V HN 1.190 nan 8.190 nan 0.000 0.478 44 A N 4.130 126.966 122.820 0.027 0.000 1.903 44 A HA 0.267 4.589 4.320 0.004 0.000 0.213 44 A C 1.082 178.676 177.584 0.018 0.000 1.185 44 A CA 1.342 53.423 52.037 0.073 0.000 0.628 44 A CB 0.242 19.374 19.000 0.220 0.000 0.830 44 A HN 0.769 nan 8.150 nan 0.000 0.446 45 T N -2.900 111.663 114.554 0.015 0.000 2.827 45 T HA 0.547 4.899 4.350 0.004 0.000 0.328 45 T C -1.745 172.939 174.700 -0.026 0.000 1.598 45 T CA 0.148 62.224 62.100 -0.039 0.000 1.043 45 T CB 1.218 70.026 68.868 -0.100 0.000 1.447 45 T HN 1.153 nan 8.240 nan 0.000 0.491 46 A N 2.604 125.386 122.820 -0.063 0.000 2.515 46 A HA 0.835 5.157 4.320 0.004 0.000 0.296 46 A C -0.266 177.250 177.584 -0.114 0.000 1.094 46 A CA -0.862 51.130 52.037 -0.077 0.000 0.718 46 A CB 1.335 20.277 19.000 -0.097 0.000 1.307 46 A HN 0.990 nan 8.150 nan 0.000 0.408 47 N N -0.455 118.170 118.700 -0.124 0.000 2.327 47 N HA 0.169 4.911 4.740 0.004 0.000 0.257 47 N C 0.194 175.473 175.510 -0.385 0.000 1.281 47 N CA -0.004 52.850 53.050 -0.327 0.000 0.942 47 N CB -0.183 38.098 38.487 -0.343 0.000 1.199 47 N HN 0.542 nan 8.380 nan 0.000 0.532 48 Y N -1.096 118.873 120.300 -0.552 0.000 2.352 48 Y HA -0.028 4.525 4.550 0.005 0.000 0.292 48 Y C 1.999 177.760 175.900 -0.231 0.000 1.136 48 Y CA 1.043 58.949 58.100 -0.324 0.000 1.227 48 Y CB -0.201 38.073 38.460 -0.309 0.000 0.991 48 Y HN 0.604 nan 8.280 nan 0.000 0.545 49 E N -0.167 119.984 120.200 -0.082 0.000 2.110 49 E HA -0.168 4.184 4.350 0.004 0.000 0.193 49 E C 2.334 178.946 176.600 0.020 0.000 0.988 49 E CA 1.218 57.599 56.400 -0.032 0.000 0.804 49 E CB -0.260 29.445 29.700 0.007 0.000 0.745 49 E HN 0.423 nan 8.360 nan 0.000 0.458 50 A N 0.656 123.465 122.820 -0.018 0.000 1.898 50 A HA -0.108 4.214 4.320 0.004 0.000 0.214 50 A C 1.969 179.553 177.584 0.000 0.000 1.183 50 A CA 1.085 53.143 52.037 0.035 0.000 0.622 50 A CB -0.235 18.737 19.000 -0.048 0.000 0.824 50 A HN 0.066 nan 8.150 nan 0.000 0.444 51 R N 0.065 120.487 120.500 -0.129 0.000 2.120 51 R HA -0.099 4.244 4.340 0.004 0.000 0.234 51 R C 1.999 178.206 176.300 -0.155 0.000 1.123 51 R CA 1.412 57.415 56.100 -0.161 0.000 0.975 51 R CB -0.316 29.800 30.300 -0.306 0.000 0.866 51 R HN 0.471 nan 8.270 nan 0.000 0.446 52 K N -0.031 120.223 120.400 -0.244 0.000 2.160 52 K HA -0.155 4.167 4.320 0.004 0.000 0.206 52 K C 1.116 177.429 176.600 -0.478 0.000 1.047 52 K CA 1.362 57.398 56.287 -0.418 0.000 0.930 52 K CB -0.080 31.980 32.500 -0.733 0.000 0.720 52 K HN 0.141 nan 8.250 nan 0.000 0.450 53 F N -0.808 119.127 119.950 -0.024 0.000 2.693 53 F HA 0.213 4.744 4.527 0.008 0.000 0.303 53 F C 1.380 177.173 175.800 -0.013 0.000 1.097 53 F CA 0.314 58.306 58.000 -0.013 0.000 1.330 53 F CB 0.862 39.857 39.000 -0.008 0.000 1.067 53 F HN 0.148 nan 8.300 nan 0.000 0.565 54 G N -0.065 108.783 108.800 0.081 0.000 2.179 54 G HA2 -0.220 3.742 3.960 0.004 0.000 0.220 54 G HA3 -0.220 3.742 3.960 0.004 0.000 0.220 54 G C -0.126 174.800 174.900 0.043 0.000 0.990 54 G CA -0.113 45.018 45.100 0.051 0.000 0.646 54 G HN 0.083 nan 8.290 nan 0.000 0.517 55 V N 2.560 122.506 119.914 0.053 0.000 2.368 55 V HA 0.602 4.725 4.120 0.004 0.000 0.266 55 V C 0.533 176.615 176.094 -0.020 0.000 1.045 55 V CA 0.751 63.074 62.300 0.037 0.000 0.899 55 V CB 0.905 32.765 31.823 0.062 0.000 1.006 55 V HN 0.703 nan 8.190 nan 0.000 0.470 56 K N 3.846 124.233 120.400 -0.022 0.000 2.522 56 K HA 0.874 5.196 4.320 0.004 0.000 0.275 56 K C -0.487 176.090 176.600 -0.039 0.000 1.006 56 K CA -0.930 55.324 56.287 -0.056 0.000 0.890 56 K CB 1.866 34.325 32.500 -0.068 0.000 1.475 56 K HN 0.521 nan 8.250 nan 0.000 0.441 57 A N 0.202 122.990 122.820 -0.053 0.000 2.584 57 A HA 0.372 4.694 4.320 0.004 0.000 0.239 57 A C 1.250 178.820 177.584 -0.025 0.000 1.043 57 A CA 1.407 53.422 52.037 -0.038 0.000 0.756 57 A CB -1.353 17.617 19.000 -0.050 0.000 0.963 57 A HN 1.469 nan 8.150 nan 0.000 0.511 58 G N 1.355 110.146 108.800 -0.016 0.000 2.284 58 G HA2 -0.211 3.751 3.960 0.004 0.000 0.216 58 G HA3 -0.211 3.751 3.960 0.004 0.000 0.216 58 G C 0.463 175.359 174.900 -0.008 0.000 1.009 58 G CA 0.123 45.216 45.100 -0.011 0.000 0.625 58 G HN 1.907 nan 8.290 nan 0.000 0.501 59 I N 0.176 120.743 120.570 -0.004 0.000 2.823 59 I HA 0.653 4.825 4.170 0.004 0.000 0.290 59 I C -2.272 173.847 176.117 0.002 0.000 1.091 59 I CA -2.253 59.050 61.300 0.005 0.000 1.365 59 I CB 0.813 38.822 38.000 0.015 0.000 1.427 59 I HN -0.083 nan 8.210 nan 0.000 0.583 60 P HA 0.212 nan 4.420 nan 0.000 0.268 60 P C 0.606 177.908 177.300 0.003 0.000 1.205 60 P CA -0.005 63.098 63.100 0.005 0.000 0.771 60 P CB 0.755 32.476 31.700 0.034 0.000 0.858 61 I N 2.050 122.600 120.570 -0.034 0.000 2.208 61 I HA -0.238 3.934 4.170 0.004 0.000 0.245 61 I C 2.077 178.178 176.117 -0.028 0.000 1.097 61 I CA 1.401 62.673 61.300 -0.048 0.000 1.363 61 I CB -0.405 37.506 38.000 -0.148 0.000 1.051 61 I HN 0.176 nan 8.210 nan 0.000 0.413 62 V N 0.666 120.590 119.914 0.017 0.000 2.469 62 V HA -0.234 3.888 4.120 0.004 0.000 0.251 62 V C 2.474 178.580 176.094 0.020 0.000 1.064 62 V CA 1.673 63.992 62.300 0.032 0.000 1.066 62 V CB -0.597 31.291 31.823 0.107 0.000 0.667 62 V HN 0.414 nan 8.190 nan 0.000 0.461 63 E N 0.265 120.484 120.200 0.032 0.000 2.072 63 E HA -0.072 4.280 4.350 0.004 0.000 0.190 63 E C 2.403 179.032 176.600 0.049 0.000 0.982 63 E CA 1.334 57.755 56.400 0.035 0.000 0.803 63 E CB -0.660 29.061 29.700 0.035 0.000 0.755 63 E HN 0.547 nan 8.360 nan 0.000 0.453 64 A N 1.979 124.842 122.820 0.071 0.000 1.917 64 A HA -0.234 4.088 4.320 0.004 0.000 0.219 64 A C 2.072 179.756 177.584 0.166 0.000 1.182 64 A CA 1.838 53.961 52.037 0.144 0.000 0.633 64 A CB -0.434 18.717 19.000 0.252 0.000 0.819 64 A HN 0.137 nan 8.150 nan 0.000 0.448 65 K N -0.438 119.989 120.400 0.045 0.000 2.211 65 K HA -0.086 4.236 4.320 0.004 0.000 0.203 65 K C 1.942 178.553 176.600 0.019 0.000 1.050 65 K CA 1.306 57.578 56.287 -0.026 0.000 0.945 65 K CB -0.104 32.258 32.500 -0.230 0.000 0.732 65 K HN 0.451 nan 8.250 nan 0.000 0.451 66 K N 0.561 120.973 120.400 0.020 0.000 2.155 66 K HA -0.038 4.284 4.320 0.004 0.000 0.203 66 K C 1.976 178.589 176.600 0.021 0.000 1.052 66 K CA 0.963 57.259 56.287 0.015 0.000 0.948 66 K CB 0.034 32.542 32.500 0.014 0.000 0.728 66 K HN 0.087 nan 8.250 nan 0.000 0.448 67 I N 0.459 121.053 120.570 0.041 0.000 2.277 67 I HA -0.147 4.025 4.170 0.004 0.000 0.243 67 I C 0.821 176.941 176.117 0.004 0.000 1.094 67 I CA 0.952 62.270 61.300 0.031 0.000 1.393 67 I CB 0.256 38.295 38.000 0.065 0.000 1.078 67 I HN -0.007 nan 8.210 nan 0.000 0.417 68 L N 2.207 123.469 121.223 0.065 0.000 2.556 68 L HA 0.263 4.605 4.340 0.004 0.000 0.243 68 L C -1.666 175.301 176.870 0.162 0.000 1.331 68 L CA -1.131 53.743 54.840 0.057 0.000 0.927 68 L CB 0.766 42.861 42.059 0.060 0.000 1.219 68 L HN -0.050 nan 8.230 nan 0.000 0.490 69 P HA -0.128 nan 4.420 nan 0.000 0.221 69 P C 0.477 177.873 177.300 0.160 0.000 1.145 69 P CA 1.207 64.370 63.100 0.105 0.000 0.795 69 P CB 0.308 32.029 31.700 0.034 0.000 0.775 70 N N -0.563 118.207 118.700 0.117 0.000 2.230 70 N HA 0.168 4.910 4.740 0.004 0.000 0.202 70 N C 0.825 176.393 175.510 0.096 0.000 1.119 70 N CA -0.051 53.059 53.050 0.101 0.000 0.851 70 N CB 0.136 38.645 38.487 0.038 0.000 0.990 70 N HN 0.126 nan 8.380 nan 0.000 0.497 71 A N 0.398 123.284 122.820 0.110 0.000 2.366 71 A HA 0.348 4.670 4.320 0.004 0.000 0.250 71 A C 0.361 177.870 177.584 -0.125 0.000 1.099 71 A CA -0.218 51.772 52.037 -0.080 0.000 0.794 71 A CB 0.459 19.296 19.000 -0.271 0.000 1.056 71 A HN -0.003 nan 8.150 nan 0.000 0.499 72 V N 0.906 120.698 119.914 -0.203 0.000 2.406 72 V HA 0.234 4.356 4.120 0.004 0.000 0.272 72 V C -1.031 174.898 176.094 -0.274 0.000 1.043 72 V CA 0.158 62.394 62.300 -0.107 0.000 0.915 72 V CB -0.205 31.595 31.823 -0.038 0.000 0.988 72 V HN 0.621 nan 8.190 nan 0.000 0.466 73 Y N 5.646 126.006 120.300 0.100 0.000 2.331 73 Y HA 0.667 5.229 4.550 0.019 0.000 0.338 73 Y C 0.054 176.066 175.900 0.187 0.000 0.976 73 Y CA -0.476 57.711 58.100 0.144 0.000 1.137 73 Y CB 1.372 39.947 38.460 0.191 0.000 1.172 73 Y HN 0.439 nan 8.280 nan 0.000 0.478 74 L N 6.235 127.617 121.223 0.265 0.000 2.354 74 L HA 0.620 4.962 4.340 0.004 0.000 0.269 74 L C -2.319 174.754 176.870 0.338 0.000 1.005 74 L CA -2.217 52.779 54.840 0.260 0.000 0.819 74 L CB 2.527 44.684 42.059 0.164 0.000 1.311 74 L HN 0.373 nan 8.230 nan 0.000 0.423 78 K N 1.602 121.646 120.400 -0.594 0.000 2.059 78 K HA -0.214 4.108 4.320 0.004 0.000 0.212 78 K C 1.177 177.590 176.600 -0.312 0.000 1.050 78 K CA 2.377 58.415 56.287 -0.414 0.000 0.927 78 K CB 0.338 32.766 32.500 -0.119 0.000 0.714 78 K HN 0.304 nan 8.250 nan 0.000 0.447 79 E N -0.198 119.866 120.200 -0.227 0.000 2.110 79 E HA -0.131 4.222 4.350 0.004 0.000 0.193 79 E C 2.021 178.542 176.600 -0.132 0.000 0.988 79 E CA 1.357 57.694 56.400 -0.106 0.000 0.804 79 E CB -0.606 29.061 29.700 -0.057 0.000 0.745 79 E HN 0.136 nan 8.360 nan 0.000 0.458 80 V N 0.582 120.324 119.914 -0.286 0.000 2.343 80 V HA -0.263 3.859 4.120 0.004 0.000 0.247 80 V C 1.880 177.921 176.094 -0.088 0.000 1.051 80 V CA 1.771 63.941 62.300 -0.216 0.000 1.036 80 V CB -0.733 30.905 31.823 -0.309 0.000 0.654 80 V HN 0.222 nan 8.190 nan 0.000 0.451 81 Y N 0.343 120.596 120.300 -0.079 0.000 2.314 81 Y HA -0.133 4.418 4.550 0.001 0.000 0.293 81 Y C 2.560 178.604 175.900 0.241 0.000 1.129 81 Y CA 1.028 59.112 58.100 -0.026 0.000 1.201 81 Y CB -1.044 37.294 38.460 -0.203 0.000 0.999 81 Y HN 0.287 nan 8.280 nan 0.000 0.541 82 Q N 0.733 120.684 119.800 0.252 0.000 2.079 82 Q HA -0.166 4.176 4.340 0.004 0.000 0.200 82 Q C 1.945 178.063 176.000 0.197 0.000 0.974 82 Q CA 1.773 57.721 55.803 0.241 0.000 0.840 82 Q CB -0.228 28.596 28.738 0.144 0.000 0.898 82 Q HN 0.550 nan 8.270 nan 0.000 0.430 83 Q N -0.862 119.017 119.800 0.131 0.000 2.079 83 Q HA -0.096 4.246 4.340 0.004 0.000 0.200 83 Q C 2.110 178.195 176.000 0.142 0.000 0.974 83 Q CA 1.640 57.506 55.803 0.105 0.000 0.840 83 Q CB 0.036 28.809 28.738 0.058 0.000 0.898 83 Q HN 0.279 nan 8.270 nan 0.000 0.430 84 V N 0.512 120.542 119.914 0.194 0.000 2.427 84 V HA -0.247 3.875 4.120 0.004 0.000 0.248 84 V C 2.382 178.648 176.094 0.286 0.000 1.051 84 V CA 1.845 64.276 62.300 0.220 0.000 1.048 84 V CB -0.579 31.392 31.823 0.246 0.000 0.666 84 V HN 0.363 nan 8.190 nan 0.000 0.456 85 S N -0.146 115.818 115.700 0.441 0.000 2.359 85 S HA -0.225 4.247 4.470 0.004 0.000 0.224 85 S C 2.250 176.974 174.600 0.206 0.000 1.035 85 S CA 2.164 60.574 58.200 0.351 0.000 1.018 85 S CB -0.340 63.076 63.200 0.360 0.000 0.876 85 S HN 0.603 nan 8.310 nan 0.000 0.448 86 S N 1.417 117.218 115.700 0.168 0.000 2.370 86 S HA -0.063 4.409 4.470 0.004 0.000 0.226 86 S C 1.996 176.645 174.600 0.082 0.000 1.033 86 S CA 1.171 59.436 58.200 0.109 0.000 1.011 86 S CB -0.362 62.889 63.200 0.086 0.000 0.852 86 S HN 0.543 nan 8.310 nan 0.000 0.457 87 R N 0.295 120.840 120.500 0.075 0.000 2.081 87 R HA 0.046 4.389 4.340 0.004 0.000 0.235 87 R C 1.077 177.391 176.300 0.023 0.000 1.131 87 R CA 0.692 56.817 56.100 0.043 0.000 0.960 87 R CB -0.510 29.810 30.300 0.035 0.000 0.856 87 R HN 0.377 nan 8.270 nan 0.000 0.436 91 L N 1.429 122.680 121.223 0.048 0.000 2.056 91 L HA 0.070 4.412 4.340 0.004 0.000 0.207 91 L C 2.052 179.010 176.870 0.146 0.000 1.078 91 L CA 1.086 55.967 54.840 0.070 0.000 0.749 91 L CB -0.362 41.742 42.059 0.075 0.000 0.901 91 L HN 0.070 nan 8.230 nan 0.000 0.433 92 L N -0.515 120.807 121.223 0.164 0.000 2.131 92 L HA -0.174 4.168 4.340 0.004 0.000 0.210 92 L C 2.674 179.660 176.870 0.194 0.000 1.092 92 L CA 1.016 56.001 54.840 0.242 0.000 0.759 92 L CB -0.502 41.649 42.059 0.153 0.000 0.903 92 L HN 0.213 nan 8.230 nan 0.000 0.435 93 R N -0.104 120.451 120.500 0.092 0.000 2.249 93 R HA -0.142 4.200 4.340 0.004 0.000 0.230 93 R C 1.838 178.130 176.300 -0.013 0.000 1.121 93 R CA 0.727 56.854 56.100 0.046 0.000 0.997 93 R CB -0.125 30.191 30.300 0.026 0.000 0.867 93 R HN 0.369 nan 8.270 nan 0.000 0.465 94 E N -0.470 119.666 120.200 -0.105 0.000 2.358 94 E HA -0.110 4.242 4.350 0.004 0.000 0.195 94 E C 0.963 177.325 176.600 -0.396 0.000 1.010 94 E CA 0.985 57.205 56.400 -0.301 0.000 0.856 94 E CB 0.086 29.493 29.700 -0.489 0.000 0.795 94 E HN 0.481 nan 8.360 nan 0.000 0.504 95 Y N -0.361 119.950 120.300 0.018 0.000 2.462 95 Y HA 0.246 4.798 4.550 0.004 0.000 0.261 95 Y C 0.815 176.734 175.900 0.031 0.000 1.146 95 Y CA -0.028 58.086 58.100 0.022 0.000 1.283 95 Y CB 0.899 39.371 38.460 0.020 0.000 1.090 95 Y HN -0.229 nan 8.280 nan 0.000 0.526 96 S N -1.007 114.772 115.700 0.132 0.000 2.578 96 S HA 0.234 4.707 4.470 0.004 0.000 0.285 96 S C -0.301 174.341 174.600 0.070 0.000 1.126 96 S CA -0.637 57.623 58.200 0.100 0.000 0.878 96 S CB 0.722 63.996 63.200 0.123 0.000 1.091 96 S HN 0.115 nan 8.310 nan 0.000 0.450 97 E N 1.999 122.231 120.200 0.053 0.000 2.285 97 E HA 0.137 4.489 4.350 0.004 0.000 0.194 97 E C -0.123 176.508 176.600 0.052 0.000 0.997 97 E CA 0.752 57.177 56.400 0.042 0.000 0.845 97 E CB 0.114 29.832 29.700 0.030 0.000 0.782 97 E HN 0.441 nan 8.360 nan 0.000 0.491 98 K N 1.180 121.618 120.400 0.063 0.000 2.231 98 K HA 0.365 4.687 4.320 0.004 0.000 0.275 98 K C -0.639 176.016 176.600 0.092 0.000 1.105 98 K CA -0.128 56.200 56.287 0.069 0.000 0.931 98 K CB 0.715 33.255 32.500 0.066 0.000 1.296 98 K HN 0.055 nan 8.250 nan 0.000 0.446 99 I N 1.174 121.800 120.570 0.092 0.000 2.569 99 I HA 0.178 4.350 4.170 0.004 0.000 0.290 99 I C -1.324 174.863 176.117 0.117 0.000 1.088 99 I CA -0.598 60.771 61.300 0.116 0.000 1.047 99 I CB 1.911 39.973 38.000 0.103 0.000 1.237 99 I HN 0.509 nan 8.210 nan 0.000 0.421 100 E N 8.187 128.487 120.200 0.166 0.000 2.101 100 E HA 0.394 4.746 4.350 0.004 0.000 0.260 100 E C -1.176 175.540 176.600 0.193 0.000 0.897 100 E CA -0.634 55.870 56.400 0.174 0.000 0.744 100 E CB 1.012 30.833 29.700 0.202 0.000 1.140 100 E HN 0.582 nan 8.360 nan 0.000 0.419 101 I N 4.736 125.377 120.570 0.118 0.000 2.347 101 I HA 0.100 4.272 4.170 0.004 0.000 0.294 101 I C 1.134 177.306 176.117 0.091 0.000 1.090 101 I CA -0.058 61.287 61.300 0.075 0.000 1.314 101 I CB 1.147 39.175 38.000 0.046 0.000 1.423 101 I HN 0.665 nan 8.210 nan 0.000 0.503 102 A N 4.873 127.764 122.820 0.118 0.000 2.016 102 A HA 0.073 4.395 4.320 0.004 0.000 0.217 102 A C 1.063 178.685 177.584 0.063 0.000 1.162 102 A CA 1.246 53.370 52.037 0.145 0.000 0.662 102 A CB -0.034 19.140 19.000 0.290 0.000 0.812 102 A HN 0.732 nan 8.150 nan 0.000 0.450 103 S N -2.933 112.762 115.700 -0.009 0.000 2.694 103 S HA 0.367 4.839 4.470 0.004 0.000 0.273 103 S C 0.522 175.074 174.600 -0.079 0.000 1.180 103 S CA 0.104 58.291 58.200 -0.022 0.000 0.864 103 S CB -0.125 63.058 63.200 -0.028 0.000 1.198 103 S HN 0.326 nan 8.310 nan 0.000 0.499 104 I N 1.254 121.807 120.570 -0.029 0.000 2.700 104 I HA -0.068 4.104 4.170 0.004 0.000 0.261 104 I C 0.651 176.587 176.117 -0.303 0.000 1.219 104 I CA 2.112 63.409 61.300 -0.005 0.000 1.463 104 I CB -0.141 37.999 38.000 0.233 0.000 1.092 104 I HN 0.786 nan 8.210 nan 0.000 0.452 105 D N -0.560 119.519 120.400 -0.536 0.000 2.692 105 D HA 0.138 4.780 4.640 0.004 0.000 0.290 105 D C -0.344 175.143 176.300 -1.355 0.000 1.455 105 D CA -0.232 52.992 54.000 -1.293 0.000 0.796 105 D CB -0.057 40.148 40.800 -0.992 0.000 1.131 105 D HN 0.316 nan 8.370 nan 0.000 0.467 106 E N 0.051 119.759 120.200 -0.821 0.000 2.292 106 E HA 0.739 5.091 4.350 0.004 0.000 0.272 106 E C -1.358 174.973 176.600 -0.448 0.000 0.881 106 E CA -1.147 54.844 56.400 -0.681 0.000 0.754 106 E CB 2.486 32.027 29.700 -0.264 0.000 1.201 106 E HN 0.230 nan 8.360 nan 0.000 0.425 107 A N 2.364 124.882 122.820 -0.502 0.000 2.520 107 A HA 0.656 4.978 4.320 0.004 0.000 0.298 107 A C -1.944 175.552 177.584 -0.147 0.000 1.051 107 A CA -0.591 51.334 52.037 -0.186 0.000 0.690 107 A CB 0.842 19.783 19.000 -0.098 0.000 1.281 107 A HN 0.553 nan 8.150 nan 0.000 0.402 108 Y N 0.808 121.212 120.300 0.173 0.000 2.352 108 Y HA 0.637 5.190 4.550 0.004 0.000 0.339 108 Y C -0.405 175.576 175.900 0.135 0.000 0.992 108 Y CA -0.557 57.676 58.100 0.221 0.000 1.100 108 Y CB 1.905 40.482 38.460 0.196 0.000 1.192 108 Y HN 0.511 nan 8.280 nan 0.000 0.458 109 L N 3.544 124.928 121.223 0.268 0.000 2.362 109 L HA 0.340 4.682 4.340 0.004 0.000 0.275 109 L C -0.614 176.368 176.870 0.187 0.000 0.998 109 L CA -0.634 54.319 54.840 0.189 0.000 0.820 109 L CB 1.543 43.687 42.059 0.142 0.000 1.270 109 L HN 0.542 nan 8.230 nan 0.000 0.415 110 D N 3.749 124.239 120.400 0.151 0.000 2.380 110 D HA 0.229 4.871 4.640 0.004 0.000 0.230 110 D C 0.558 176.924 176.300 0.111 0.000 1.154 110 D CA -0.206 53.870 54.000 0.127 0.000 0.859 110 D CB 0.883 41.741 40.800 0.096 0.000 1.045 110 D HN 0.543 nan 8.370 nan 0.000 0.495 111 I N 0.684 121.324 120.570 0.115 0.000 3.914 111 I HA 0.144 4.317 4.170 0.004 0.000 0.333 111 I C 1.077 177.242 176.117 0.081 0.000 1.449 111 I CA -0.524 60.838 61.300 0.102 0.000 1.135 111 I CB 0.291 38.358 38.000 0.112 0.000 1.073 111 I HN -0.018 nan 8.210 nan 0.000 0.401 112 S N 1.890 117.632 115.700 0.070 0.000 2.374 112 S HA -0.185 4.288 4.470 0.004 0.000 0.227 112 S C 1.258 175.878 174.600 0.033 0.000 1.037 112 S CA 2.029 60.255 58.200 0.043 0.000 1.024 112 S CB -0.335 62.886 63.200 0.036 0.000 0.861 112 S HN 0.591 nan 8.310 nan 0.000 0.456 113 D N 0.441 120.864 120.400 0.039 0.000 2.349 113 D HA 0.056 4.698 4.640 0.004 0.000 0.224 113 D C 1.510 177.833 176.300 0.038 0.000 1.029 113 D CA 0.506 54.525 54.000 0.032 0.000 0.879 113 D CB 0.084 40.902 40.800 0.030 0.000 0.906 113 D HN 0.300 nan 8.370 nan 0.000 0.528 114 K N 0.188 120.619 120.400 0.052 0.000 2.335 114 K HA 0.121 4.443 4.320 0.004 0.000 0.195 114 K C 1.021 177.656 176.600 0.059 0.000 1.058 114 K CA 0.266 56.590 56.287 0.061 0.000 0.988 114 K CB 1.068 33.620 32.500 0.086 0.000 0.880 114 K HN 0.133 nan 8.250 nan 0.000 0.513 115 V N -1.895 118.052 119.914 0.054 0.000 3.074 115 V HA 0.470 4.592 4.120 0.004 0.000 0.314 115 V C 0.681 176.789 176.094 0.023 0.000 1.117 115 V CA -1.018 61.311 62.300 0.049 0.000 1.014 115 V CB 2.427 34.292 31.823 0.071 0.000 1.057 115 V HN -0.075 nan 8.190 nan 0.000 0.438 116 R N 0.578 121.087 120.500 0.015 0.000 2.237 116 R HA 0.294 4.636 4.340 0.004 0.000 0.195 116 R C -0.352 175.922 176.300 -0.045 0.000 0.956 116 R CA 1.034 57.128 56.100 -0.011 0.000 1.029 116 R CB 0.218 30.516 30.300 -0.003 0.000 0.972 116 R HN 1.033 nan 8.270 nan 0.000 0.493 117 D N -3.600 116.780 120.400 -0.034 0.000 2.838 117 D HA 0.006 4.649 4.640 0.004 0.000 0.334 117 D C 0.018 176.321 176.300 0.005 0.000 1.315 117 D CA -0.738 53.208 54.000 -0.090 0.000 0.917 117 D CB -0.177 40.597 40.800 -0.044 0.000 1.435 117 D HN -0.297 nan 8.370 nan 0.000 0.517 118 Y N -0.259 120.065 120.300 0.040 0.000 2.352 118 Y HA 0.092 4.645 4.550 0.004 0.000 0.292 118 Y C 2.499 178.443 175.900 0.074 0.000 1.136 118 Y CA 1.032 59.167 58.100 0.057 0.000 1.227 118 Y CB -0.329 38.155 38.460 0.041 0.000 0.991 118 Y HN 0.427 nan 8.280 nan 0.000 0.545 119 R N 0.665 121.279 120.500 0.191 0.000 2.066 119 R HA -0.158 4.184 4.340 0.004 0.000 0.232 119 R C 1.863 178.258 176.300 0.159 0.000 1.131 119 R CA 1.811 57.986 56.100 0.125 0.000 0.955 119 R CB -0.092 30.246 30.300 0.063 0.000 0.851 119 R HN 0.374 nan 8.270 nan 0.000 0.432 120 E N -0.036 120.241 120.200 0.129 0.000 2.072 120 E HA -0.150 4.202 4.350 0.004 0.000 0.191 120 E C 1.992 178.677 176.600 0.142 0.000 0.985 120 E CA 0.981 57.450 56.400 0.115 0.000 0.801 120 E CB -0.100 29.647 29.700 0.079 0.000 0.750 120 E HN 0.452 nan 8.360 nan 0.000 0.452 121 A N 1.072 124.000 122.820 0.180 0.000 1.883 121 A HA -0.251 4.071 4.320 0.004 0.000 0.217 121 A C 2.058 179.747 177.584 0.175 0.000 1.186 121 A CA 1.612 53.763 52.037 0.191 0.000 0.624 121 A CB -0.939 18.243 19.000 0.303 0.000 0.822 121 A HN 0.425 nan 8.150 nan 0.000 0.444 122 Y N 1.294 121.640 120.300 0.076 0.000 2.181 122 Y HA -0.244 4.308 4.550 0.004 0.000 0.288 122 Y C 2.255 178.162 175.900 0.012 0.000 1.146 122 Y CA 2.142 60.262 58.100 0.032 0.000 1.164 122 Y CB -0.166 38.311 38.460 0.028 0.000 0.982 122 Y HN 0.345 nan 8.280 nan 0.000 0.515 123 N N 0.360 119.188 118.700 0.214 0.000 2.120 123 N HA -0.176 4.566 4.740 0.004 0.000 0.188 123 N C 1.816 177.318 175.510 -0.014 0.000 1.024 123 N CA 1.399 54.510 53.050 0.103 0.000 0.852 123 N CB -0.680 37.881 38.487 0.124 0.000 1.003 123 N HN 0.407 nan 8.380 nan 0.000 0.424 124 L N 1.063 122.283 121.223 -0.004 0.000 2.083 124 L HA 0.037 4.379 4.340 0.004 0.000 0.209 124 L C 2.049 178.811 176.870 -0.180 0.000 1.083 124 L CA 1.589 56.392 54.840 -0.061 0.000 0.752 124 L CB -1.033 41.022 42.059 -0.006 0.000 0.899 124 L HN 0.136 nan 8.230 nan 0.000 0.433 125 G N -0.325 108.369 108.800 -0.176 0.000 2.446 125 G HA2 -0.254 3.708 3.960 0.004 0.000 0.217 125 G HA3 -0.254 3.708 3.960 0.004 0.000 0.217 125 G C 1.573 176.304 174.900 -0.281 0.000 1.168 125 G CA 1.182 46.135 45.100 -0.244 0.000 0.771 125 G HN 0.442 nan 8.290 nan 0.000 0.551 126 L N 0.073 121.115 121.223 -0.302 0.000 2.046 126 L HA -0.048 4.294 4.340 0.004 0.000 0.208 126 L C 2.741 179.513 176.870 -0.164 0.000 1.077 126 L CA 1.536 56.234 54.840 -0.236 0.000 0.747 126 L CB -0.454 41.490 42.059 -0.191 0.000 0.896 126 L HN 0.350 nan 8.230 nan 0.000 0.432 127 E N 0.884 120.994 120.200 -0.150 0.000 2.085 127 E HA -0.239 4.113 4.350 0.004 0.000 0.194 127 E C 2.304 178.785 176.600 -0.198 0.000 0.994 127 E CA 1.334 57.664 56.400 -0.115 0.000 0.801 127 E CB -0.021 29.639 29.700 -0.067 0.000 0.743 127 E HN 0.454 nan 8.360 nan 0.000 0.453 128 I N 0.597 120.940 120.570 -0.378 0.000 2.179 128 I HA -0.274 3.898 4.170 0.004 0.000 0.242 128 I C 2.488 178.470 176.117 -0.224 0.000 1.088 128 I CA 1.217 62.243 61.300 -0.456 0.000 1.357 128 I CB -0.209 37.466 38.000 -0.543 0.000 1.051 128 I HN 0.066 nan 8.210 nan 0.000 0.409 129 K N 0.622 120.906 120.400 -0.194 0.000 2.063 129 K HA -0.180 4.142 4.320 0.004 0.000 0.208 129 K C 1.907 178.444 176.600 -0.105 0.000 1.048 129 K CA 1.532 57.733 56.287 -0.143 0.000 0.928 129 K CB -0.192 32.223 32.500 -0.142 0.000 0.713 129 K HN 0.288 nan 8.250 nan 0.000 0.442 130 N N 1.002 119.647 118.700 -0.093 0.000 2.142 130 N HA -0.159 4.583 4.740 0.004 0.000 0.186 130 N C 1.639 177.129 175.510 -0.033 0.000 1.023 130 N CA 1.101 54.119 53.050 -0.054 0.000 0.852 130 N CB -0.146 38.318 38.487 -0.038 0.000 0.998 130 N HN 0.060 nan 8.380 nan 0.000 0.424 131 K N 1.556 121.945 120.400 -0.019 0.000 2.026 131 K HA 0.054 4.376 4.320 0.004 0.000 0.208 131 K C 1.889 178.485 176.600 -0.006 0.000 1.048 131 K CA 0.955 57.258 56.287 0.027 0.000 0.929 131 K CB -0.455 32.119 32.500 0.124 0.000 0.713 131 K HN 0.148 nan 8.250 nan 0.000 0.439 132 I N 0.227 120.771 120.570 -0.045 0.000 2.315 132 I HA -0.219 3.954 4.170 0.004 0.000 0.248 132 I C 2.082 178.150 176.117 -0.083 0.000 1.117 132 I CA 0.563 61.811 61.300 -0.085 0.000 1.404 132 I CB -0.221 37.689 38.000 -0.150 0.000 1.071 132 I HN 0.166 nan 8.210 nan 0.000 0.419 133 L N 0.965 122.146 121.223 -0.070 0.000 2.027 133 L HA -0.196 4.146 4.340 0.004 0.000 0.206 133 L C 2.348 179.196 176.870 -0.036 0.000 1.074 133 L CA 1.896 56.702 54.840 -0.055 0.000 0.745 133 L CB -0.574 41.456 42.059 -0.048 0.000 0.898 133 L HN 0.164 nan 8.230 nan 0.000 0.433 134 E N -0.682 119.502 120.200 -0.026 0.000 2.033 134 E HA -0.244 4.108 4.350 0.004 0.000 0.199 134 E C 2.072 178.663 176.600 -0.014 0.000 1.011 134 E CA 1.624 58.015 56.400 -0.014 0.000 0.815 134 E CB -0.066 29.632 29.700 -0.004 0.000 0.755 134 E HN 0.361 nan 8.360 nan 0.000 0.451 135 K N 0.086 120.476 120.400 -0.017 0.000 2.116 135 K HA -0.039 4.284 4.320 0.004 0.000 0.203 135 K C 1.456 178.042 176.600 -0.022 0.000 1.052 135 K CA 0.897 57.174 56.287 -0.016 0.000 0.952 135 K CB 0.265 32.758 32.500 -0.012 0.000 0.729 135 K HN 0.119 nan 8.250 nan 0.000 0.446 136 E N -0.011 120.166 120.200 -0.038 0.000 2.641 136 E HA 0.065 4.417 4.350 0.004 0.000 0.224 136 E C -0.362 176.213 176.600 -0.041 0.000 0.951 136 E CA -0.095 56.281 56.400 -0.040 0.000 1.102 136 E CB 0.821 30.486 29.700 -0.059 0.000 1.091 136 E HN -0.002 nan 8.360 nan 0.000 0.507 137 K N 0.901 121.276 120.400 -0.043 0.000 3.069 137 K HA -0.165 4.157 4.320 0.004 0.000 0.267 137 K C -0.125 176.443 176.600 -0.052 0.000 1.082 137 K CA 0.578 56.842 56.287 -0.037 0.000 0.782 137 K CB -1.497 30.990 32.500 -0.021 0.000 1.230 137 K HN 0.201 nan 8.250 nan 0.000 0.488 138 I N 1.578 122.099 120.570 -0.082 0.000 2.377 138 I HA 0.135 4.307 4.170 0.004 0.000 0.293 138 I C 1.231 177.277 176.117 -0.119 0.000 0.987 138 I CA -0.316 60.919 61.300 -0.109 0.000 1.185 138 I CB 1.737 39.650 38.000 -0.145 0.000 1.341 138 I HN 0.117 nan 8.210 nan 0.000 0.455 139 T N 4.262 118.757 114.554 -0.098 0.000 2.909 139 T HA 0.720 5.072 4.350 0.004 0.000 0.286 139 T C -0.080 174.577 174.700 -0.072 0.000 1.002 139 T CA -0.583 61.472 62.100 -0.074 0.000 1.074 139 T CB 1.831 70.682 68.868 -0.028 0.000 0.984 139 T HN 0.489 nan 8.240 nan 0.000 0.495 140 V N -1.043 118.834 119.914 -0.061 0.000 3.130 140 V HA 0.856 4.978 4.120 0.004 0.000 0.310 140 V C -0.539 175.529 176.094 -0.044 0.000 1.158 140 V CA -0.932 61.355 62.300 -0.022 0.000 1.029 140 V CB 1.810 33.630 31.823 -0.004 0.000 1.057 140 V HN 1.016 nan 8.190 nan 0.000 0.436 141 T N 1.751 116.275 114.554 -0.049 0.000 2.797 141 T HA 0.703 5.055 4.350 0.004 0.000 0.279 141 T C -0.566 174.075 174.700 -0.098 0.000 0.991 141 T CA -0.323 61.742 62.100 -0.057 0.000 0.979 141 T CB 1.492 70.350 68.868 -0.017 0.000 0.943 141 T HN 0.750 nan 8.240 nan 0.000 0.444 142 V N 2.399 122.264 119.914 -0.082 0.000 2.513 142 V HA 0.809 4.931 4.120 0.004 0.000 0.299 142 V C 0.556 176.654 176.094 0.006 0.000 1.035 142 V CA -0.605 61.647 62.300 -0.079 0.000 0.889 142 V CB 1.887 33.638 31.823 -0.119 0.000 0.988 142 V HN 1.031 nan 8.190 nan 0.000 0.440 143 G N 4.364 113.221 108.800 0.095 0.000 2.530 143 G HA2 0.779 4.742 3.960 0.004 0.000 0.316 143 G HA3 0.779 4.742 3.960 0.004 0.000 0.316 143 G C -1.255 173.733 174.900 0.146 0.000 1.298 143 G CA -0.443 44.748 45.100 0.152 0.000 0.948 143 G HN 0.578 nan 8.290 nan 0.000 0.486 144 I N 1.394 122.018 120.570 0.089 0.000 2.499 144 I HA 0.619 4.791 4.170 0.004 0.000 0.288 144 I C 0.013 176.133 176.117 0.006 0.000 1.048 144 I CA -0.415 60.934 61.300 0.080 0.000 1.062 144 I CB 2.311 40.344 38.000 0.055 0.000 1.238 144 I HN 0.586 nan 8.210 nan 0.000 0.426 145 S N 3.262 119.032 115.700 0.115 0.000 2.755 145 S HA 0.313 4.785 4.470 0.004 0.000 0.286 145 S C 0.069 174.854 174.600 0.309 0.000 1.207 145 S CA -0.637 57.634 58.200 0.119 0.000 0.892 145 S CB 1.260 64.548 63.200 0.147 0.000 1.240 145 S HN 0.726 nan 8.310 nan 0.000 0.525 146 K N 0.401 120.977 120.400 0.293 0.000 2.426 146 K HA 0.177 4.500 4.320 0.004 0.000 0.193 146 K C 0.164 176.899 176.600 0.226 0.000 1.028 146 K CA 0.558 56.997 56.287 0.254 0.000 1.047 146 K CB -0.457 32.153 32.500 0.184 0.000 0.821 146 K HN 0.468 nan 8.250 nan 0.000 0.513 147 N N -0.698 118.164 118.700 0.271 0.000 3.020 147 N HA 0.130 4.873 4.740 0.004 0.000 0.248 147 N C -0.391 175.268 175.510 0.249 0.000 1.480 147 N CA -1.077 52.142 53.050 0.282 0.000 0.874 147 N CB 1.044 39.781 38.487 0.418 0.000 1.433 147 N HN -0.242 nan 8.380 nan 0.000 0.530 148 K N -0.439 120.080 120.400 0.199 0.000 2.057 148 K HA -0.053 4.269 4.320 0.004 0.000 0.207 148 K C 1.351 177.945 176.600 -0.010 0.000 1.049 148 K CA 1.586 57.891 56.287 0.030 0.000 0.931 148 K CB -0.372 31.923 32.500 -0.342 0.000 0.714 148 K HN 0.341 nan 8.250 nan 0.000 0.440 149 V N 0.769 120.615 119.914 -0.115 0.000 2.261 149 V HA -0.236 3.887 4.120 0.004 0.000 0.246 149 V C 1.991 177.864 176.094 -0.368 0.000 1.047 149 V CA 1.796 63.882 62.300 -0.356 0.000 1.015 149 V CB -0.492 30.896 31.823 -0.726 0.000 0.642 149 V HN 0.161 nan 8.190 nan 0.000 0.446 150 F N 0.446 120.346 119.950 -0.083 0.000 2.325 150 F HA 0.027 4.556 4.527 0.004 0.000 0.299 150 F C 2.324 178.112 175.800 -0.019 0.000 1.090 150 F CA 0.965 58.936 58.000 -0.050 0.000 1.392 150 F CB -0.792 38.193 39.000 -0.025 0.000 1.053 150 F HN 0.073 nan 8.300 nan 0.000 0.521 151 A N -0.071 122.844 122.820 0.157 0.000 1.930 151 A HA -0.220 4.102 4.320 0.004 0.000 0.217 151 A C 2.258 179.858 177.584 0.027 0.000 1.175 151 A CA 1.796 53.921 52.037 0.146 0.000 0.627 151 A CB -0.641 18.502 19.000 0.240 0.000 0.815 151 A HN 0.346 nan 8.150 nan 0.000 0.443 152 K N -0.206 120.064 120.400 -0.217 0.000 2.057 152 K HA -0.056 4.266 4.320 0.004 0.000 0.206 152 K C 1.777 178.304 176.600 -0.121 0.000 1.050 152 K CA 1.505 57.510 56.287 -0.470 0.000 0.935 152 K CB -0.332 31.825 32.500 -0.571 0.000 0.715 152 K HN 0.455 nan 8.250 nan 0.000 0.439 153 I N 1.257 121.761 120.570 -0.110 0.000 2.264 153 I HA -0.287 3.885 4.170 0.004 0.000 0.248 153 I C 2.480 178.620 176.117 0.039 0.000 1.111 153 I CA 1.215 62.486 61.300 -0.050 0.000 1.382 153 I CB -0.380 37.566 38.000 -0.090 0.000 1.060 153 I HN 0.301 nan 8.210 nan 0.000 0.418 154 A N 0.733 123.599 122.820 0.077 0.000 1.908 154 A HA -0.212 4.111 4.320 0.004 0.000 0.218 154 A C 2.549 180.189 177.584 0.094 0.000 1.181 154 A CA 2.030 54.120 52.037 0.088 0.000 0.627 154 A CB -0.878 18.177 19.000 0.092 0.000 0.818 154 A HN 0.443 nan 8.150 nan 0.000 0.445 155 A N -0.177 122.730 122.820 0.144 0.000 1.902 155 A HA -0.029 4.293 4.320 0.004 0.000 0.217 155 A C 1.083 178.739 177.584 0.119 0.000 1.181 155 A CA 1.184 53.319 52.037 0.163 0.000 0.623 155 A CB -0.538 18.665 19.000 0.339 0.000 0.818 155 A HN 0.504 nan 8.150 nan 0.000 0.443 159 K N 1.703 122.122 120.400 0.031 0.000 2.319 159 K HA 0.517 4.840 4.320 0.004 0.000 0.265 159 K C -2.420 174.146 176.600 -0.055 0.000 1.000 159 K CA -0.734 55.564 56.287 0.018 0.000 0.943 159 K CB 0.437 32.998 32.500 0.101 0.000 0.950 159 K HN 0.211 nan 8.250 nan 0.000 0.485 160 P HA 0.085 nan 4.420 nan 0.000 0.283 160 P C -0.817 176.407 177.300 -0.126 0.000 1.278 160 P CA -0.594 62.385 63.100 -0.201 0.000 0.834 160 P CB 0.484 31.878 31.700 -0.510 0.000 1.150 161 N N -1.193 117.471 118.700 -0.059 0.000 2.707 161 N HA -0.142 4.601 4.740 0.004 0.000 0.253 161 N C -0.125 175.353 175.510 -0.053 0.000 0.998 161 N CA 1.261 54.282 53.050 -0.049 0.000 0.751 161 N CB -1.355 37.104 38.487 -0.046 0.000 0.920 161 N HN 0.771 nan 8.380 nan 0.000 0.539 162 G N -0.338 108.434 108.800 -0.046 0.000 2.788 162 G HA2 0.810 4.772 3.960 0.004 0.000 0.293 162 G HA3 0.810 4.772 3.960 0.004 0.000 0.293 162 G C -0.850 174.022 174.900 -0.046 0.000 1.305 162 G CA -0.535 44.544 45.100 -0.035 0.000 1.005 162 G HN 0.441 nan 8.290 nan 0.000 0.496 163 I N -0.639 119.914 120.570 -0.027 0.000 2.680 163 I HA 0.682 4.855 4.170 0.004 0.000 0.291 163 I C -1.478 174.676 176.117 0.062 0.000 1.244 163 I CA -0.823 60.445 61.300 -0.053 0.000 1.042 163 I CB 2.096 39.950 38.000 -0.243 0.000 1.277 163 I HN 0.584 nan 8.210 nan 0.000 0.423 164 K N 6.298 126.740 120.400 0.071 0.000 2.543 164 K HA 0.647 4.969 4.320 0.004 0.000 0.255 164 K C -2.259 174.381 176.600 0.066 0.000 0.934 164 K CA -0.618 55.730 56.287 0.100 0.000 0.810 164 K CB 2.338 34.875 32.500 0.062 0.000 1.315 164 K HN 0.389 nan 8.250 nan 0.000 0.433 165 V N 5.339 125.273 119.914 0.033 0.000 2.435 165 V HA 0.466 4.588 4.120 0.004 0.000 0.290 165 V C -0.215 175.775 176.094 -0.174 0.000 1.030 165 V CA -0.686 61.541 62.300 -0.123 0.000 0.881 165 V CB 1.470 33.183 31.823 -0.184 0.000 0.983 165 V HN 0.679 nan 8.190 nan 0.000 0.445 166 I N 5.165 125.603 120.570 -0.220 0.000 2.388 166 I HA 0.269 4.441 4.170 0.004 0.000 0.281 166 I C 0.022 175.985 176.117 -0.258 0.000 1.046 166 I CA -0.610 60.596 61.300 -0.156 0.000 1.187 166 I CB 1.095 39.073 38.000 -0.037 0.000 1.351 166 I HN 0.758 nan 8.210 nan 0.000 0.472 167 D N 3.450 123.711 120.400 -0.232 0.000 2.393 167 D HA 0.001 4.643 4.640 0.004 0.000 0.246 167 D C 0.696 176.999 176.300 0.005 0.000 1.275 167 D CA -0.254 53.699 54.000 -0.080 0.000 0.979 167 D CB 0.773 41.606 40.800 0.055 0.000 1.101 167 D HN 0.247 nan 8.370 nan 0.000 0.505 168 D N -0.937 119.530 120.400 0.112 0.000 2.182 168 D HA -0.177 4.465 4.640 0.004 0.000 0.201 168 D C 1.555 177.826 176.300 -0.049 0.000 0.986 168 D CA 1.241 55.248 54.000 0.012 0.000 0.847 168 D CB -0.187 40.633 40.800 0.033 0.000 0.942 168 D HN 0.740 nan 8.370 nan 0.000 0.467 169 E N 0.510 120.694 120.200 -0.027 0.000 2.107 169 E HA -0.178 4.174 4.350 0.004 0.000 0.191 169 E C 1.881 178.440 176.600 -0.067 0.000 0.982 169 E CA 0.738 57.114 56.400 -0.041 0.000 0.809 169 E CB 0.109 29.796 29.700 -0.022 0.000 0.756 169 E HN 0.268 nan 8.360 nan 0.000 0.459 170 E N -0.240 119.912 120.200 -0.079 0.000 2.152 170 E HA -0.118 4.234 4.350 0.004 0.000 0.192 170 E C 2.007 178.514 176.600 -0.155 0.000 0.983 170 E CA 0.719 57.066 56.400 -0.089 0.000 0.818 170 E CB 0.263 29.918 29.700 -0.074 0.000 0.758 170 E HN 0.130 nan 8.360 nan 0.000 0.467 171 V N 1.521 121.277 119.914 -0.265 0.000 2.332 171 V HA -0.284 3.838 4.120 0.004 0.000 0.248 171 V C 2.191 178.087 176.094 -0.331 0.000 1.055 171 V CA 2.038 64.015 62.300 -0.538 0.000 1.038 171 V CB -0.372 31.047 31.823 -0.675 0.000 0.651 171 V HN 0.255 nan 8.190 nan 0.000 0.450 172 K N -0.358 119.928 120.400 -0.189 0.000 2.097 172 K HA -0.199 4.124 4.320 0.004 0.000 0.206 172 K C 2.379 178.940 176.600 -0.066 0.000 1.049 172 K CA 1.475 57.698 56.287 -0.105 0.000 0.933 172 K CB -0.245 32.213 32.500 -0.070 0.000 0.717 172 K HN 0.339 nan 8.250 nan 0.000 0.442 173 R N 1.324 121.786 120.500 -0.062 0.000 2.075 173 R HA -0.083 4.259 4.340 0.004 0.000 0.232 173 R C 2.200 178.495 176.300 -0.009 0.000 1.126 173 R CA 1.074 57.155 56.100 -0.030 0.000 0.963 173 R CB -0.204 30.080 30.300 -0.028 0.000 0.858 173 R HN 0.119 nan 8.270 nan 0.000 0.435 174 L N 0.511 121.731 121.223 -0.006 0.000 2.083 174 L HA -0.162 4.180 4.340 0.004 0.000 0.209 174 L C 2.429 179.355 176.870 0.093 0.000 1.083 174 L CA 1.061 55.943 54.840 0.071 0.000 0.752 174 L CB -0.304 41.862 42.059 0.178 0.000 0.899 174 L HN 0.267 nan 8.230 nan 0.000 0.433 175 I N -0.516 120.095 120.570 0.069 0.000 2.335 175 I HA -0.316 3.856 4.170 0.004 0.000 0.251 175 I C 2.689 178.827 176.117 0.037 0.000 1.129 175 I CA 1.382 62.727 61.300 0.074 0.000 1.402 175 I CB -0.182 37.840 38.000 0.037 0.000 1.069 175 I HN 0.211 nan 8.210 nan 0.000 0.424 176 R N 0.014 120.525 120.500 0.019 0.000 2.112 176 R HA -0.015 4.327 4.340 0.004 0.000 0.216 176 R C 1.748 178.056 176.300 0.013 0.000 1.080 176 R CA 0.905 57.012 56.100 0.011 0.000 0.996 176 R CB 0.120 30.422 30.300 0.003 0.000 0.902 176 R HN 0.410 nan 8.270 nan 0.000 0.449 177 E N 0.019 120.229 120.200 0.018 0.000 2.413 177 E HA 0.028 4.380 4.350 0.004 0.000 0.203 177 E C -0.265 176.347 176.600 0.019 0.000 0.957 177 E CA -0.301 56.108 56.400 0.015 0.000 0.950 177 E CB 0.392 30.099 29.700 0.011 0.000 0.957 177 E HN -0.032 nan 8.360 nan 0.000 0.497 178 L N 3.044 124.286 121.223 0.032 0.000 2.462 178 L HA 0.039 4.382 4.340 0.004 0.000 0.272 178 L C -0.019 176.856 176.870 0.009 0.000 1.166 178 L CA 0.065 54.922 54.840 0.028 0.000 0.880 178 L CB 0.396 42.485 42.059 0.050 0.000 1.142 178 L HN -0.123 nan 8.230 nan 0.000 0.473 179 D N 4.164 124.565 120.400 0.002 0.000 2.487 179 D HA -0.130 4.512 4.640 0.004 0.000 0.243 179 D C 1.253 177.544 176.300 -0.014 0.000 1.154 179 D CA 0.457 54.454 54.000 -0.005 0.000 0.876 179 D CB 0.621 41.418 40.800 -0.005 0.000 1.161 179 D HN 0.722 nan 8.370 nan 0.000 0.478 180 I N 3.548 124.108 120.570 -0.016 0.000 2.614 180 I HA -0.235 3.937 4.170 0.004 0.000 0.258 180 I C 1.966 178.067 176.117 -0.027 0.000 1.189 180 I CA 0.897 62.181 61.300 -0.027 0.000 1.462 180 I CB 0.126 38.112 38.000 -0.022 0.000 1.092 180 I HN 0.523 nan 8.210 nan 0.000 0.442 181 A N -0.177 122.632 122.820 -0.019 0.000 2.067 181 A HA -0.193 4.129 4.320 0.004 0.000 0.219 181 A C 1.587 179.158 177.584 -0.023 0.000 1.158 181 A CA 1.625 53.652 52.037 -0.017 0.000 0.661 181 A CB -0.402 18.590 19.000 -0.013 0.000 0.801 181 A HN 0.424 nan 8.150 nan 0.000 0.452 182 D N -0.564 119.819 120.400 -0.030 0.000 2.340 182 D HA 0.150 4.792 4.640 0.004 0.000 0.220 182 D C 0.039 176.299 176.300 -0.068 0.000 1.039 182 D CA 0.156 54.133 54.000 -0.038 0.000 0.866 182 D CB 0.159 40.943 40.800 -0.028 0.000 0.913 182 D HN 0.146 nan 8.370 nan 0.000 0.523 183 V N 2.565 122.433 119.914 -0.076 0.000 2.488 183 V HA 0.131 4.254 4.120 0.004 0.000 0.277 183 V C -1.966 174.091 176.094 -0.061 0.000 1.046 183 V CA -1.526 60.702 62.300 -0.121 0.000 0.986 183 V CB 1.143 32.882 31.823 -0.140 0.000 0.989 183 V HN -0.086 nan 8.190 nan 0.000 0.475 184 P HA 0.154 nan 4.420 nan 0.000 0.263 184 P C 0.927 178.238 177.300 0.019 0.000 1.175 184 P CA 1.519 64.593 63.100 -0.045 0.000 0.761 184 P CB 0.440 32.090 31.700 -0.083 0.000 0.794 185 G N 2.559 111.341 108.800 -0.030 0.000 2.195 185 G HA2 -0.184 3.778 3.960 0.004 0.000 0.246 185 G HA3 -0.184 3.778 3.960 0.004 0.000 0.246 185 G C 0.003 174.893 174.900 -0.017 0.000 0.984 185 G CA -0.492 44.570 45.100 -0.065 0.000 0.633 185 G HN 0.476 nan 8.290 nan 0.000 0.525 186 I N 2.543 123.119 120.570 0.010 0.000 2.337 186 I HA 0.547 4.719 4.170 0.004 0.000 0.285 186 I C 1.185 177.297 176.117 -0.009 0.000 1.041 186 I CA -0.422 60.884 61.300 0.009 0.000 1.199 186 I CB 0.196 38.207 38.000 0.018 0.000 1.370 186 I HN 0.159 nan 8.210 nan 0.000 0.470 187 G N 4.695 113.487 108.800 -0.014 0.000 2.531 187 G HA2 0.226 4.189 3.960 0.004 0.000 0.281 187 G HA3 0.226 4.189 3.960 0.004 0.000 0.281 187 G C 0.706 175.598 174.900 -0.013 0.000 1.382 187 G CA -0.493 44.598 45.100 -0.016 0.000 1.045 187 G HN 0.611 nan 8.290 nan 0.000 0.533 188 N N -0.967 117.725 118.700 -0.013 0.000 2.166 188 N HA -0.111 4.631 4.740 0.004 0.000 0.186 188 N C 2.219 177.722 175.510 -0.012 0.000 1.019 188 N CA 0.623 53.666 53.050 -0.012 0.000 0.856 188 N CB -0.035 38.446 38.487 -0.011 0.000 0.993 188 N HN 0.374 nan 8.380 nan 0.000 0.426 189 I N 0.746 121.308 120.570 -0.013 0.000 2.252 189 I HA -0.217 3.955 4.170 0.004 0.000 0.245 189 I C 2.063 178.172 176.117 -0.014 0.000 1.102 189 I CA 1.109 62.401 61.300 -0.014 0.000 1.385 189 I CB -0.397 37.594 38.000 -0.016 0.000 1.064 189 I HN 0.144 nan 8.210 nan 0.000 0.414 190 T N 0.725 115.271 114.554 -0.013 0.000 2.812 190 T HA -0.059 4.294 4.350 0.004 0.000 0.264 190 T C 2.076 176.770 174.700 -0.009 0.000 1.042 190 T CA 1.231 63.325 62.100 -0.010 0.000 1.140 190 T CB -0.254 68.611 68.868 -0.005 0.000 0.870 190 T HN 0.441 nan 8.240 nan 0.000 0.445 191 A N 1.504 124.319 122.820 -0.008 0.000 1.940 191 A HA -0.156 4.166 4.320 0.004 0.000 0.219 191 A C 2.233 179.811 177.584 -0.009 0.000 1.176 191 A CA 1.899 53.931 52.037 -0.008 0.000 0.631 191 A CB -0.515 18.480 19.000 -0.009 0.000 0.814 191 A HN 0.400 nan 8.150 nan 0.000 0.446 192 E N 0.349 120.543 120.200 -0.010 0.000 2.046 192 E HA -0.107 4.245 4.350 0.004 0.000 0.190 192 E C 1.915 178.508 176.600 -0.012 0.000 0.982 192 E CA 1.597 57.991 56.400 -0.010 0.000 0.800 192 E CB -0.255 29.439 29.700 -0.010 0.000 0.756 192 E HN 0.626 nan 8.360 nan 0.000 0.449 193 K N -0.154 120.238 120.400 -0.014 0.000 2.147 193 K HA -0.081 4.241 4.320 0.004 0.000 0.205 193 K C 2.190 178.780 176.600 -0.017 0.000 1.049 193 K CA 1.151 57.428 56.287 -0.016 0.000 0.936 193 K CB -0.125 32.363 32.500 -0.020 0.000 0.722 193 K HN 0.182 nan 8.250 nan 0.000 0.446 194 L N 0.817 122.032 121.223 -0.014 0.000 2.131 194 L HA -0.096 4.246 4.340 0.004 0.000 0.206 194 L C 2.534 179.398 176.870 -0.011 0.000 1.087 194 L CA 0.930 55.763 54.840 -0.013 0.000 0.767 194 L CB -0.270 41.783 42.059 -0.009 0.000 0.917 194 L HN 0.105 nan 8.230 nan 0.000 0.441 195 K N 0.887 121.281 120.400 -0.010 0.000 2.103 195 K HA -0.232 4.091 4.320 0.004 0.000 0.207 195 K C 2.049 178.644 176.600 -0.009 0.000 1.048 195 K CA 1.488 57.770 56.287 -0.008 0.000 0.930 195 K CB 0.049 32.544 32.500 -0.008 0.000 0.716 195 K HN 0.049 nan 8.250 nan 0.000 0.444 196 K N 0.187 120.581 120.400 -0.010 0.000 2.515 196 K HA 0.002 4.324 4.320 0.004 0.000 0.196 196 K C 1.095 177.688 176.600 -0.011 0.000 1.038 196 K CA 0.510 56.791 56.287 -0.011 0.000 0.967 196 K CB 0.206 32.699 32.500 -0.012 0.000 0.780 196 K HN 0.200 nan 8.250 nan 0.000 0.483 197 L N -1.285 119.931 121.223 -0.012 0.000 2.766 197 L HA 0.221 4.563 4.340 0.004 0.000 0.242 197 L C 0.863 177.727 176.870 -0.009 0.000 1.136 197 L CA 0.145 54.977 54.840 -0.013 0.000 0.933 197 L CB 0.924 42.972 42.059 -0.017 0.000 1.241 197 L HN 0.325 nan 8.230 nan 0.000 0.522 198 G N 1.107 109.903 108.800 -0.007 0.000 2.159 198 G HA2 -0.282 3.680 3.960 0.004 0.000 0.256 198 G HA3 -0.282 3.680 3.960 0.004 0.000 0.256 198 G C 0.230 175.128 174.900 -0.004 0.000 0.977 198 G CA -0.172 44.925 45.100 -0.005 0.000 0.652 198 G HN 0.289 nan 8.290 nan 0.000 0.531 199 I N 1.447 122.014 120.570 -0.005 0.000 2.308 199 I HA 0.247 4.419 4.170 0.004 0.000 0.293 199 I C 0.676 176.790 176.117 -0.005 0.000 1.078 199 I CA -0.503 60.794 61.300 -0.005 0.000 1.292 199 I CB 0.666 38.662 38.000 -0.006 0.000 1.423 199 I HN 0.029 nan 8.210 nan 0.000 0.493 200 N N 5.327 124.025 118.700 -0.004 0.000 2.210 200 N HA 0.156 4.898 4.740 0.004 0.000 0.203 200 N C -0.089 175.419 175.510 -0.004 0.000 1.175 200 N CA 0.114 53.161 53.050 -0.004 0.000 0.894 200 N CB 0.942 39.428 38.487 -0.003 0.000 1.041 200 N HN 0.468 nan 8.380 nan 0.000 0.506 201 K N 0.348 120.747 120.400 -0.003 0.000 2.477 201 K HA 0.362 4.684 4.320 0.004 0.000 0.255 201 K C 1.019 177.617 176.600 -0.002 0.000 0.952 201 K CA -0.624 55.663 56.287 -0.000 0.000 0.826 201 K CB 1.925 34.428 32.500 0.005 0.000 1.331 201 K HN -0.199 nan 8.250 nan 0.000 0.437 202 L N 0.852 122.073 121.223 -0.003 0.000 2.013 202 L HA -0.221 4.122 4.340 0.004 0.000 0.212 202 L C 2.354 179.226 176.870 0.003 0.000 1.073 202 L CA 1.294 56.128 54.840 -0.009 0.000 0.753 202 L CB -0.397 41.662 42.059 -0.000 0.000 0.890 202 L HN 0.492 nan 8.230 nan 0.000 0.432 203 V N 0.313 120.233 119.914 0.011 0.000 2.453 203 V HA -0.342 3.780 4.120 0.004 0.000 0.252 203 V C 1.942 178.043 176.094 0.011 0.000 1.068 203 V CA 2.348 64.655 62.300 0.012 0.000 1.070 203 V CB -0.442 31.387 31.823 0.010 0.000 0.664 203 V HN 0.519 nan 8.190 nan 0.000 0.461 204 D N 0.011 120.416 120.400 0.008 0.000 2.263 204 D HA -0.129 4.513 4.640 0.004 0.000 0.208 204 D C 2.183 178.491 176.300 0.014 0.000 0.971 204 D CA 1.755 55.760 54.000 0.009 0.000 0.867 204 D CB -0.436 40.367 40.800 0.004 0.000 0.929 204 D HN 0.745 nan 8.370 nan 0.000 0.492 205 T N -1.641 112.922 114.554 0.016 0.000 3.113 205 T HA 0.026 4.378 4.350 0.004 0.000 0.263 205 T C 1.999 176.728 174.700 0.048 0.000 1.143 205 T CA 0.190 62.308 62.100 0.030 0.000 1.090 205 T CB -0.297 68.590 68.868 0.032 0.000 0.922 205 T HN 0.149 nan 8.240 nan 0.000 0.521 206 L N 1.568 122.813 121.223 0.037 0.000 2.418 206 L HA 0.159 4.501 4.340 0.004 0.000 0.218 206 L C 2.478 179.371 176.870 0.039 0.000 1.125 206 L CA 0.916 55.781 54.840 0.041 0.000 0.835 206 L CB -0.243 41.833 42.059 0.028 0.000 0.953 206 L HN 0.446 nan 8.230 nan 0.000 0.454 207 S N -1.330 114.389 115.700 0.032 0.000 2.578 207 S HA 0.235 4.707 4.470 0.004 0.000 0.231 207 S C 0.342 174.959 174.600 0.029 0.000 0.994 207 S CA -0.498 57.718 58.200 0.027 0.000 0.956 207 S CB 0.098 63.309 63.200 0.018 0.000 0.870 207 S HN 0.234 nan 8.310 nan 0.000 0.494 208 I N 1.893 122.484 120.570 0.035 0.000 2.498 208 I HA 0.376 4.548 4.170 0.004 0.000 0.301 208 I C 0.043 176.190 176.117 0.049 0.000 0.984 208 I CA -0.827 60.490 61.300 0.029 0.000 1.204 208 I CB 1.675 39.683 38.000 0.013 0.000 1.362 208 I HN 0.228 nan 8.210 nan 0.000 0.471 209 E N 5.280 125.504 120.200 0.040 0.000 2.417 209 E HA -0.117 4.235 4.350 0.004 0.000 0.261 209 E C 0.276 176.923 176.600 0.079 0.000 1.000 209 E CA -0.027 56.412 56.400 0.065 0.000 0.919 209 E CB 0.590 30.314 29.700 0.040 0.000 0.955 209 E HN 0.625 nan 8.360 nan 0.000 0.455 210 F N 5.450 125.404 119.950 0.006 0.000 2.120 210 F HA -0.275 4.254 4.527 0.004 0.000 0.300 210 F C 1.393 177.198 175.800 0.008 0.000 1.095 210 F CA 2.171 60.176 58.000 0.009 0.000 1.249 210 F CB 0.088 39.094 39.000 0.010 0.000 0.995 210 F HN 0.614 nan 8.300 nan 0.000 0.480 211 D N 0.169 120.554 120.400 -0.024 0.000 2.218 211 D HA -0.196 4.446 4.640 0.004 0.000 0.204 211 D C 2.175 178.377 176.300 -0.164 0.000 0.976 211 D CA 1.160 55.087 54.000 -0.121 0.000 0.853 211 D CB -0.386 40.423 40.800 0.015 0.000 0.939 211 D HN 0.397 nan 8.370 nan 0.000 0.481 212 K N 0.181 120.513 120.400 -0.113 0.000 2.103 212 K HA -0.099 4.223 4.320 0.004 0.000 0.204 212 K C 2.051 178.571 176.600 -0.134 0.000 1.052 212 K CA 0.318 56.550 56.287 -0.092 0.000 0.945 212 K CB -0.009 32.463 32.500 -0.048 0.000 0.722 212 K HN -0.024 nan 8.250 nan 0.000 0.443 213 L N 2.038 123.147 121.223 -0.191 0.000 2.005 213 L HA -0.135 4.208 4.340 0.004 0.000 0.207 213 L C 2.306 179.018 176.870 -0.263 0.000 1.072 213 L CA 1.878 56.600 54.840 -0.196 0.000 0.744 213 L CB -0.598 41.349 42.059 -0.186 0.000 0.895 213 L HN 0.099 nan 8.230 nan 0.000 0.433 214 K N -0.447 119.668 120.400 -0.474 0.000 2.103 214 K HA -0.061 4.261 4.320 0.004 0.000 0.207 214 K C 1.151 177.625 176.600 -0.210 0.000 1.048 214 K CA 0.962 56.999 56.287 -0.417 0.000 0.930 214 K CB -0.623 31.495 32.500 -0.637 0.000 0.716 214 K HN 0.446 nan 8.250 nan 0.000 0.444 218 G N 2.473 111.238 108.800 -0.060 0.000 2.675 218 G HA2 -0.181 3.781 3.960 0.004 0.000 0.686 218 G HA3 -0.181 3.781 3.960 0.004 0.000 0.686 218 G C 0.014 174.891 174.900 -0.037 0.000 1.215 218 G CA 0.241 45.315 45.100 -0.043 0.000 0.777 218 G HN 0.557 nan 8.290 nan 0.000 0.638 219 E N 0.514 120.711 120.200 -0.006 0.000 2.051 219 E HA -0.058 4.294 4.350 0.004 0.000 0.192 219 E C 2.827 179.495 176.600 0.114 0.000 0.991 219 E CA 2.095 58.534 56.400 0.065 0.000 0.799 219 E CB -0.215 29.547 29.700 0.102 0.000 0.748 219 E HN 1.145 nan 8.360 nan 0.000 0.449 220 A N 1.029 123.893 122.820 0.074 0.000 1.908 220 A HA -0.216 4.106 4.320 0.004 0.000 0.218 220 A C 2.100 179.749 177.584 0.108 0.000 1.181 220 A CA 1.832 53.916 52.037 0.080 0.000 0.627 220 A CB -0.415 18.599 19.000 0.024 0.000 0.818 220 A HN 0.156 nan 8.150 nan 0.000 0.445 221 K N -0.660 119.785 120.400 0.075 0.000 2.148 221 K HA 0.046 4.368 4.320 0.004 0.000 0.204 221 K C 2.223 178.930 176.600 0.178 0.000 1.050 221 K CA 0.885 57.245 56.287 0.122 0.000 0.942 221 K CB -0.230 32.305 32.500 0.058 0.000 0.724 221 K HN 0.449 nan 8.250 nan 0.000 0.446 222 A N 1.396 124.285 122.820 0.115 0.000 1.873 222 A HA -0.179 4.143 4.320 0.004 0.000 0.215 222 A C 1.826 179.563 177.584 0.255 0.000 1.186 222 A CA 1.488 53.593 52.037 0.114 0.000 0.616 222 A CB -0.255 18.706 19.000 -0.065 0.000 0.823 222 A HN 0.161 nan 8.150 nan 0.000 0.442 223 K N -1.699 118.887 120.400 0.310 0.000 2.097 223 K HA -0.151 4.171 4.320 0.004 0.000 0.206 223 K C 1.959 178.705 176.600 0.244 0.000 1.049 223 K CA 1.601 58.056 56.287 0.279 0.000 0.933 223 K CB -0.378 32.256 32.500 0.223 0.000 0.717 223 K HN 0.613 nan 8.250 nan 0.000 0.442 224 Y N 1.788 122.158 120.300 0.116 0.000 2.070 224 Y HA -0.229 4.323 4.550 0.004 0.000 0.280 224 Y C 1.738 177.688 175.900 0.083 0.000 1.148 224 Y CA 1.498 59.667 58.100 0.115 0.000 1.125 224 Y CB -0.439 38.063 38.460 0.070 0.000 0.975 224 Y HN -0.086 nan 8.280 nan 0.000 0.492 225 L N -0.366 120.842 121.223 -0.024 0.000 2.046 225 L HA -0.221 4.121 4.340 0.004 0.000 0.208 225 L C 2.531 179.353 176.870 -0.079 0.000 1.077 225 L CA 1.476 56.207 54.840 -0.182 0.000 0.747 225 L CB -0.561 41.475 42.059 -0.038 0.000 0.896 225 L HN 0.290 nan 8.230 nan 0.000 0.432 226 I N -0.319 120.273 120.570 0.037 0.000 2.226 226 I HA -0.294 3.878 4.170 0.004 0.000 0.245 226 I C 2.794 178.935 176.117 0.040 0.000 1.100 226 I CA 1.582 62.917 61.300 0.060 0.000 1.374 226 I CB -0.249 37.827 38.000 0.127 0.000 1.057 226 I HN 0.354 nan 8.210 nan 0.000 0.413 227 S N 0.990 116.723 115.700 0.056 0.000 2.402 227 S HA -0.116 4.356 4.470 0.004 0.000 0.229 227 S C 1.975 176.624 174.600 0.081 0.000 1.021 227 S CA 0.854 59.104 58.200 0.084 0.000 0.974 227 S CB -0.711 62.578 63.200 0.149 0.000 0.800 227 S HN 0.406 nan 8.310 nan 0.000 0.484 228 L N 1.153 122.362 121.223 -0.023 0.000 2.072 228 L HA 0.063 4.405 4.340 0.004 0.000 0.205 228 L C 3.190 180.090 176.870 0.050 0.000 1.079 228 L CA 1.115 55.940 54.840 -0.026 0.000 0.752 228 L CB -0.749 41.133 42.059 -0.295 0.000 0.906 228 L HN 0.473 nan 8.230 nan 0.000 0.436 229 A N -0.051 122.774 122.820 0.008 0.000 1.969 229 A HA -0.151 4.171 4.320 0.004 0.000 0.218 229 A C 2.246 179.848 177.584 0.030 0.000 1.169 229 A CA 1.199 53.251 52.037 0.025 0.000 0.635 229 A CB -0.381 18.626 19.000 0.012 0.000 0.810 229 A HN 0.335 nan 8.150 nan 0.000 0.445 230 R N -1.018 119.503 120.500 0.034 0.000 2.310 230 R HA 0.023 4.366 4.340 0.004 0.000 0.202 230 R C -0.079 176.240 176.300 0.033 0.000 0.933 230 R CA 0.505 56.622 56.100 0.028 0.000 1.054 230 R CB 0.024 30.340 30.300 0.026 0.000 0.985 230 R HN 0.406 nan 8.270 nan 0.000 0.489 231 D N 1.340 121.771 120.400 0.052 0.000 2.723 231 D HA -0.175 4.468 4.640 0.004 0.000 0.236 231 D C -0.376 175.966 176.300 0.070 0.000 1.138 231 D CA 0.997 55.031 54.000 0.057 0.000 0.676 231 D CB -0.933 39.870 40.800 0.004 0.000 1.069 231 D HN 0.469 nan 8.370 nan 0.000 0.430 232 E N -0.780 119.475 120.200 0.093 0.000 2.660 232 E HA 0.030 4.383 4.350 0.004 0.000 0.216 232 E C -0.007 176.657 176.600 0.107 0.000 0.986 232 E CA -0.554 55.892 56.400 0.076 0.000 1.037 232 E CB 0.506 30.231 29.700 0.041 0.000 1.041 232 E HN 0.434 nan 8.360 nan 0.000 0.480 233 Y N 3.468 123.789 120.300 0.036 0.000 2.544 233 Y HA 0.011 4.564 4.550 0.004 0.000 0.330 233 Y C -0.152 175.775 175.900 0.046 0.000 1.136 233 Y CA -0.058 58.067 58.100 0.041 0.000 1.417 233 Y CB 0.324 38.807 38.460 0.038 0.000 1.229 233 Y HN -0.018 nan 8.280 nan 0.000 0.532 234 N N 5.616 124.030 118.700 -0.477 0.000 2.480 234 N HA 0.212 4.955 4.740 0.004 0.000 0.289 234 N C -1.971 173.211 175.510 -0.547 0.000 1.073 234 N CA -0.553 52.272 53.050 -0.375 0.000 0.885 234 N CB 1.740 40.134 38.487 -0.155 0.000 1.421 234 N HN 0.624 nan 8.380 nan 0.000 0.503 235 E N 3.028 122.927 120.200 -0.502 0.000 2.281 235 E HA 0.405 4.758 4.350 0.004 0.000 0.266 235 E C -2.468 174.031 176.600 -0.169 0.000 0.893 235 E CA -1.250 54.942 56.400 -0.346 0.000 0.798 235 E CB 2.701 32.183 29.700 -0.364 0.000 1.245 235 E HN 0.563 nan 8.360 nan 0.000 0.410 236 P HA 0.262 nan 4.420 nan 0.000 0.272 236 P C -0.021 177.248 177.300 -0.050 0.000 1.230 236 P CA -0.612 62.452 63.100 -0.059 0.000 0.788 236 P CB 0.939 32.614 31.700 -0.042 0.000 0.949 237 I N 2.299 122.860 120.570 -0.014 0.000 2.416 237 I HA 0.175 4.347 4.170 0.004 0.000 0.288 237 I C 1.273 177.400 176.117 0.018 0.000 1.051 237 I CA 0.200 61.504 61.300 0.008 0.000 1.375 237 I CB -0.143 37.898 38.000 0.069 0.000 1.407 237 I HN 0.388 nan 8.210 nan 0.000 0.516 238 R N 2.860 123.371 120.500 0.017 0.000 2.744 238 R HA 0.633 4.975 4.340 0.004 0.000 0.279 238 R C -0.858 175.467 176.300 0.041 0.000 0.977 238 R CA -0.784 55.330 56.100 0.023 0.000 0.906 238 R CB 0.720 31.024 30.300 0.007 0.000 1.197 238 R HN 0.391 nan 8.270 nan 0.000 0.463 239 T N 2.746 117.326 114.554 0.042 0.000 2.871 239 T HA 0.046 4.398 4.350 0.004 0.000 0.296 239 T C 0.149 174.877 174.700 0.047 0.000 0.998 239 T CA 0.153 62.282 62.100 0.048 0.000 1.162 239 T CB 0.170 69.062 68.868 0.040 0.000 0.947 239 T HN 0.294 nan 8.240 nan 0.000 0.536 240 R N 1.876 122.409 120.500 0.055 0.000 2.404 240 R HA 0.567 4.910 4.340 0.004 0.000 0.291 240 R C -0.933 175.401 176.300 0.055 0.000 1.025 240 R CA -0.585 55.547 56.100 0.054 0.000 0.991 240 R CB 1.076 31.413 30.300 0.062 0.000 1.053 240 R HN 0.368 nan 8.270 nan 0.000 0.479 241 V N 3.832 123.782 119.914 0.061 0.000 2.483 241 V HA 0.299 4.421 4.120 0.004 0.000 0.297 241 V C 0.024 176.180 176.094 0.103 0.000 1.027 241 V CA -0.879 61.466 62.300 0.075 0.000 0.855 241 V CB 1.630 33.498 31.823 0.076 0.000 0.995 241 V HN 0.700 nan 8.190 nan 0.000 0.424 242 R N 3.149 123.723 120.500 0.122 0.000 2.585 242 R HA 0.115 4.457 4.340 0.004 0.000 0.275 242 R C 0.794 177.261 176.300 0.278 0.000 1.018 242 R CA 0.513 56.715 56.100 0.171 0.000 1.072 242 R CB 0.453 30.850 30.300 0.161 0.000 0.953 242 R HN 0.669 nan 8.270 nan 0.000 0.419 243 K N 0.869 121.378 120.400 0.182 0.000 2.360 243 K HA 0.088 4.410 4.320 0.004 0.000 0.196 243 K C -0.302 176.243 176.600 -0.091 0.000 1.049 243 K CA 0.240 56.560 56.287 0.054 0.000 1.049 243 K CB 0.838 33.330 32.500 -0.012 0.000 0.881 243 K HN 0.680 nan 8.250 nan 0.000 0.542 244 S N 0.084 115.846 115.700 0.103 0.000 2.550 244 S HA 0.608 5.080 4.470 0.004 0.000 0.270 244 S C -1.042 173.719 174.600 0.268 0.000 1.145 244 S CA -0.961 57.294 58.200 0.092 0.000 0.852 244 S CB 1.558 64.755 63.200 -0.005 0.000 1.119 244 S HN 0.051 nan 8.310 nan 0.000 0.465 245 I N 1.177 121.950 120.570 0.338 0.000 2.656 245 I HA 0.769 4.941 4.170 0.004 0.000 0.292 245 I C 0.307 176.594 176.117 0.285 0.000 1.144 245 I CA -0.423 61.048 61.300 0.286 0.000 1.038 245 I CB 2.323 40.487 38.000 0.274 0.000 1.244 245 I HN 1.093 nan 8.210 nan 0.000 0.420 246 G N 3.599 112.526 108.800 0.212 0.000 2.606 246 G HA2 0.786 4.748 3.960 0.004 0.000 0.300 246 G HA3 0.786 4.748 3.960 0.004 0.000 0.300 246 G C -2.053 172.949 174.900 0.169 0.000 1.360 246 G CA -0.664 44.558 45.100 0.205 0.000 0.783 246 G HN 0.511 nan 8.290 nan 0.000 0.484 247 R N -0.875 119.715 120.500 0.150 0.000 2.535 247 R HA 0.675 5.017 4.340 0.004 0.000 0.274 247 R C -1.891 174.467 176.300 0.096 0.000 1.090 247 R CA -0.545 55.633 56.100 0.130 0.000 0.930 247 R CB 1.101 31.498 30.300 0.161 0.000 1.223 247 R HN 0.523 nan 8.270 nan 0.000 0.441 248 I N 5.128 125.742 120.570 0.074 0.000 2.533 248 I HA 0.562 4.734 4.170 0.004 0.000 0.290 248 I C -0.357 175.788 176.117 0.048 0.000 1.056 248 I CA -1.211 60.118 61.300 0.048 0.000 1.057 248 I CB 2.163 40.177 38.000 0.025 0.000 1.240 248 I HN 0.509 nan 8.210 nan 0.000 0.423 249 V N 1.127 121.066 119.914 0.042 0.000 3.046 249 V HA 0.705 4.827 4.120 0.004 0.000 0.316 249 V C -0.110 175.969 176.094 -0.025 0.000 1.104 249 V CA -0.359 61.968 62.300 0.046 0.000 1.006 249 V CB 1.709 33.607 31.823 0.124 0.000 1.058 249 V HN 0.687 nan 8.190 nan 0.000 0.440 253 R N 0.772 121.282 120.500 0.017 0.000 2.740 253 R HA 0.546 4.888 4.340 0.004 0.000 0.273 253 R C -1.204 175.076 176.300 -0.033 0.000 0.998 253 R CA -0.847 55.260 56.100 0.012 0.000 0.900 253 R CB 0.857 31.180 30.300 0.038 0.000 1.223 253 R HN -0.110 nan 8.270 nan 0.000 0.466 254 N N 0.690 119.374 118.700 -0.025 0.000 2.441 254 N HA 0.184 4.926 4.740 0.004 0.000 0.251 254 N C -0.760 174.733 175.510 -0.030 0.000 1.242 254 N CA 0.246 53.272 53.050 -0.040 0.000 0.898 254 N CB 1.221 39.694 38.487 -0.022 0.000 1.100 254 N HN 0.651 nan 8.380 nan 0.000 0.443 255 S N -0.178 115.498 115.700 -0.039 0.000 2.587 255 S HA 0.536 5.009 4.470 0.004 0.000 0.269 255 S C -1.059 173.527 174.600 -0.024 0.000 1.154 255 S CA -0.905 57.282 58.200 -0.021 0.000 0.824 255 S CB 0.827 64.021 63.200 -0.011 0.000 1.118 255 S HN 0.718 nan 8.310 nan 0.000 0.462 256 R N 1.667 122.159 120.500 -0.013 0.000 2.615 256 R HA 0.355 4.697 4.340 0.004 0.000 0.448 256 R C -0.367 175.929 176.300 -0.007 0.000 1.009 256 R CA -0.654 55.438 56.100 -0.013 0.000 1.111 256 R CB -0.251 30.042 30.300 -0.011 0.000 1.461 256 R HN 0.388 nan 8.270 nan 0.000 0.587 257 N N 1.917 120.616 118.700 -0.002 0.000 2.439 257 N HA 0.032 4.774 4.740 0.004 0.000 0.249 257 N C 0.745 176.255 175.510 0.000 0.000 1.003 257 N CA -0.257 52.795 53.050 0.004 0.000 0.942 257 N CB 1.559 40.053 38.487 0.012 0.000 1.115 257 N HN 0.192 nan 8.380 nan 0.000 0.505 258 L N 4.510 125.731 121.223 -0.003 0.000 2.013 258 L HA -0.148 4.195 4.340 0.004 0.000 0.212 258 L C 1.861 178.718 176.870 -0.021 0.000 1.073 258 L CA 1.923 56.755 54.840 -0.013 0.000 0.753 258 L CB -0.281 41.777 42.059 -0.002 0.000 0.890 258 L HN 0.576 nan 8.230 nan 0.000 0.432 259 E N -0.462 119.736 120.200 -0.002 0.000 2.150 259 E HA -0.252 4.100 4.350 0.004 0.000 0.193 259 E C 2.086 178.686 176.600 -0.000 0.000 0.985 259 E CA 1.248 57.648 56.400 -0.001 0.000 0.814 259 E CB -0.087 29.624 29.700 0.018 0.000 0.752 259 E HN 0.723 nan 8.360 nan 0.000 0.466 260 E N 0.468 120.680 120.200 0.020 0.000 2.152 260 E HA -0.094 4.258 4.350 0.004 0.000 0.192 260 E C 2.049 178.716 176.600 0.112 0.000 0.983 260 E CA 0.456 56.891 56.400 0.058 0.000 0.818 260 E CB 0.052 29.789 29.700 0.063 0.000 0.758 260 E HN 0.184 nan 8.360 nan 0.000 0.467 261 I N 0.714 121.315 120.570 0.053 0.000 2.406 261 I HA -0.188 3.985 4.170 0.004 0.000 0.249 261 I C 2.303 178.411 176.117 -0.015 0.000 1.122 261 I CA 0.650 61.988 61.300 0.063 0.000 1.431 261 I CB -0.122 37.864 38.000 -0.023 0.000 1.087 261 I HN -0.001 nan 8.210 nan 0.000 0.424 262 K N 0.811 121.097 120.400 -0.189 0.000 2.077 262 K HA -0.221 4.102 4.320 0.004 0.000 0.213 262 K C -0.409 175.809 176.600 -0.637 0.000 1.051 262 K CA 2.011 57.956 56.287 -0.570 0.000 0.929 262 K CB -1.435 30.713 32.500 -0.587 0.000 0.715 262 K HN 0.272 nan 8.250 nan 0.000 0.451 263 P HA -0.165 nan 4.420 nan 0.000 0.216 263 P C 0.881 178.095 177.300 -0.144 0.000 1.150 263 P CA 1.341 64.342 63.100 -0.166 0.000 0.837 263 P CB -0.034 31.537 31.700 -0.215 0.000 0.786 264 Y N -1.190 119.055 120.300 -0.092 0.000 2.163 264 Y HA -0.117 4.434 4.550 0.002 0.000 0.288 264 Y C 2.287 178.152 175.900 -0.059 0.000 1.136 264 Y CA 0.727 58.798 58.100 -0.049 0.000 1.147 264 Y CB -1.332 37.099 38.460 -0.050 0.000 0.987 264 Y HN -0.137 nan 8.280 nan 0.000 0.509 265 L N -0.835 120.401 121.223 0.022 0.000 2.012 265 L HA -0.215 4.127 4.340 0.004 0.000 0.210 265 L C 1.923 178.811 176.870 0.030 0.000 1.073 265 L CA 1.792 56.604 54.840 -0.047 0.000 0.748 265 L CB -0.942 40.999 42.059 -0.197 0.000 0.891 265 L HN 0.068 nan 8.230 nan 0.000 0.431 266 F N 0.104 120.003 119.950 -0.085 0.000 2.171 266 F HA -0.108 4.421 4.527 0.004 0.000 0.300 266 F C 2.797 178.548 175.800 -0.081 0.000 1.090 266 F CA 1.446 59.305 58.000 -0.235 0.000 1.293 266 F CB -1.167 37.770 39.000 -0.106 0.000 1.013 266 F HN 0.177 nan 8.300 nan 0.000 0.486 267 R N 0.550 121.161 120.500 0.185 0.000 2.096 267 R HA -0.099 4.243 4.340 0.004 0.000 0.235 267 R C 2.273 178.662 176.300 0.149 0.000 1.127 267 R CA 1.231 57.416 56.100 0.142 0.000 0.968 267 R CB -0.367 29.989 30.300 0.093 0.000 0.861 267 R HN 0.189 nan 8.270 nan 0.000 0.440 268 A N 0.821 123.732 122.820 0.152 0.000 1.930 268 A HA -0.100 4.222 4.320 0.004 0.000 0.217 268 A C 2.083 179.808 177.584 0.235 0.000 1.175 268 A CA 1.193 53.331 52.037 0.168 0.000 0.627 268 A CB -0.366 18.717 19.000 0.137 0.000 0.815 268 A HN 0.356 nan 8.150 nan 0.000 0.443 269 I N -0.529 120.175 120.570 0.224 0.000 2.202 269 I HA -0.185 3.988 4.170 0.004 0.000 0.242 269 I C 2.455 178.785 176.117 0.355 0.000 1.091 269 I CA 1.071 62.573 61.300 0.336 0.000 1.368 269 I CB -0.333 37.735 38.000 0.113 0.000 1.058 269 I HN 0.255 nan 8.210 nan 0.000 0.410 270 E N 1.059 121.405 120.200 0.243 0.000 2.070 270 E HA -0.256 4.097 4.350 0.004 0.000 0.197 270 E C 2.035 178.792 176.600 0.260 0.000 1.004 270 E CA 1.527 58.074 56.400 0.244 0.000 0.805 270 E CB -0.320 29.491 29.700 0.184 0.000 0.744 270 E HN 0.588 nan 8.360 nan 0.000 0.451 271 E N 0.455 120.788 120.200 0.222 0.000 2.072 271 E HA -0.080 4.272 4.350 0.004 0.000 0.191 271 E C 2.255 179.024 176.600 0.282 0.000 0.985 271 E CA 0.914 57.443 56.400 0.215 0.000 0.801 271 E CB -0.063 29.728 29.700 0.152 0.000 0.750 271 E HN 0.045 nan 8.360 nan 0.000 0.452 272 S N 0.498 116.376 115.700 0.296 0.000 2.370 272 S HA -0.169 4.303 4.470 0.004 0.000 0.226 272 S C 1.786 176.442 174.600 0.094 0.000 1.033 272 S CA 1.089 59.451 58.200 0.271 0.000 1.011 272 S CB -0.369 63.125 63.200 0.491 0.000 0.852 272 S HN 0.309 nan 8.310 nan 0.000 0.457 273 Y N -0.051 120.279 120.300 0.051 0.000 2.224 273 Y HA -0.190 4.362 4.550 0.003 0.000 0.289 273 Y C 2.310 178.225 175.900 0.025 0.000 1.146 273 Y CA 1.620 59.693 58.100 -0.045 0.000 1.182 273 Y CB -0.431 38.011 38.460 -0.031 0.000 0.983 273 Y HN 0.360 nan 8.280 nan 0.000 0.524 274 Y N 1.129 121.498 120.300 0.115 0.000 2.145 274 Y HA -0.258 4.295 4.550 0.005 0.000 0.286 274 Y C 2.034 177.938 175.900 0.007 0.000 1.145 274 Y CA 1.753 59.888 58.100 0.058 0.000 1.148 274 Y CB -0.315 38.184 38.460 0.065 0.000 0.981 274 Y HN -0.059 nan 8.280 nan 0.000 0.507 275 K N 0.119 120.534 120.400 0.026 0.000 2.148 275 K HA -0.126 4.196 4.320 0.004 0.000 0.204 275 K C 2.032 178.530 176.600 -0.171 0.000 1.050 275 K CA 1.461 57.698 56.287 -0.084 0.000 0.942 275 K CB -0.285 32.256 32.500 0.068 0.000 0.724 275 K HN 0.380 nan 8.250 nan 0.000 0.446 276 L N 1.092 122.193 121.223 -0.204 0.000 2.131 276 L HA -0.160 4.182 4.340 0.004 0.000 0.210 276 L C 0.292 176.987 176.870 -0.292 0.000 1.092 276 L CA 0.613 55.272 54.840 -0.300 0.000 0.759 276 L CB -0.751 41.043 42.059 -0.441 0.000 0.903 276 L HN 0.333 nan 8.230 nan 0.000 0.435 277 D N 1.030 121.277 120.400 -0.255 0.000 3.060 277 D HA -0.247 4.395 4.640 0.004 0.000 0.209 277 D C 0.622 176.809 176.300 -0.188 0.000 1.232 277 D CA 0.647 54.513 54.000 -0.223 0.000 0.841 277 D CB -0.126 40.523 40.800 -0.251 0.000 0.863 277 D HN 0.271 nan 8.370 nan 0.000 0.389 278 K N -0.824 119.483 120.400 -0.153 0.000 3.615 278 K HA -0.238 4.084 4.320 0.004 0.000 0.269 278 K C 0.596 177.100 176.600 -0.160 0.000 1.107 278 K CA 1.288 57.499 56.287 -0.127 0.000 1.059 278 K CB -1.532 30.903 32.500 -0.108 0.000 1.317 278 K HN 0.623 nan 8.250 nan 0.000 0.494 279 R N 1.176 121.519 120.500 -0.263 0.000 2.438 279 R HA 0.306 4.648 4.340 0.004 0.000 0.287 279 R C 0.351 176.517 176.300 -0.225 0.000 1.077 279 R CA -0.132 55.756 56.100 -0.354 0.000 1.034 279 R CB 0.468 30.285 30.300 -0.805 0.000 0.993 279 R HN 0.006 nan 8.270 nan 0.000 0.459 280 I N 5.802 126.337 120.570 -0.057 0.000 2.382 280 I HA 0.283 4.455 4.170 0.004 0.000 0.285 280 I C -2.141 174.109 176.117 0.222 0.000 1.007 280 I CA -2.717 58.609 61.300 0.042 0.000 1.142 280 I CB 1.459 39.491 38.000 0.054 0.000 1.289 280 I HN 0.382 nan 8.210 nan 0.000 0.453 281 P HA 0.312 nan 4.420 nan 0.000 0.282 281 P C -0.226 177.208 177.300 0.223 0.000 1.249 281 P CA -0.480 62.823 63.100 0.338 0.000 0.806 281 P CB 1.768 33.703 31.700 0.391 0.000 0.984 282 K N 0.695 121.200 120.400 0.174 0.000 2.353 282 K HA 0.371 4.693 4.320 0.004 0.000 0.195 282 K C 0.623 177.358 176.600 0.224 0.000 1.031 282 K CA 0.029 56.413 56.287 0.162 0.000 1.079 282 K CB 0.804 33.367 32.500 0.104 0.000 0.857 282 K HN 0.507 nan 8.250 nan 0.000 0.535 283 A N 1.497 124.437 122.820 0.200 0.000 2.401 283 A HA 0.713 5.035 4.320 0.004 0.000 0.310 283 A C -1.395 176.309 177.584 0.199 0.000 1.075 283 A CA -0.690 51.450 52.037 0.171 0.000 0.746 283 A CB 1.332 20.381 19.000 0.082 0.000 1.277 283 A HN 0.208 nan 8.150 nan 0.000 0.425 284 I N 1.252 121.859 120.570 0.061 0.000 2.619 284 I HA 0.525 4.697 4.170 0.004 0.000 0.292 284 I C -1.487 174.459 176.117 -0.285 0.000 1.100 284 I CA -0.386 60.845 61.300 -0.115 0.000 1.043 284 I CB 1.642 39.658 38.000 0.027 0.000 1.239 284 I HN 0.772 nan 8.210 nan 0.000 0.420 285 H N 5.883 124.815 119.070 -0.230 0.000 2.679 285 H HA 0.444 5.002 4.556 0.004 0.000 0.360 285 H C -1.176 174.056 175.328 -0.159 0.000 1.105 285 H CA -0.657 55.305 56.048 -0.144 0.000 1.196 285 H CB 2.672 32.364 29.762 -0.117 0.000 1.636 285 H HN 0.265 nan 8.280 nan 0.000 0.531 286 V N 3.891 123.805 119.914 0.000 0.000 2.427 286 V HA 0.192 4.314 4.120 0.004 0.000 0.286 286 V C 0.017 176.117 176.094 0.010 0.000 1.034 286 V CA -0.599 61.693 62.300 -0.013 0.000 0.893 286 V CB 1.674 33.489 31.823 -0.013 0.000 0.982 286 V HN 0.415 nan 8.190 nan 0.000 0.452 287 V N 4.325 124.237 119.914 -0.004 0.000 2.448 287 V HA 0.824 4.946 4.120 0.004 0.000 0.295 287 V C 0.192 176.277 176.094 -0.016 0.000 1.025 287 V CA -0.489 61.806 62.300 -0.007 0.000 0.859 287 V CB 1.609 33.424 31.823 -0.014 0.000 0.988 287 V HN 0.973 nan 8.190 nan 0.000 0.431 288 A N 4.452 127.261 122.820 -0.018 0.000 2.355 288 A HA 0.874 5.197 4.320 0.004 0.000 0.317 288 A C -0.873 176.695 177.584 -0.027 0.000 1.094 288 A CA -0.593 51.428 52.037 -0.028 0.000 0.764 288 A CB 1.787 20.770 19.000 -0.029 0.000 1.230 288 A HN 0.636 nan 8.150 nan 0.000 0.448 289 V N 2.886 122.780 119.914 -0.034 0.000 2.370 289 V HA 0.437 4.559 4.120 0.004 0.000 0.283 289 V C 0.863 176.937 176.094 -0.034 0.000 1.023 289 V CA -0.088 62.194 62.300 -0.030 0.000 0.857 289 V CB 1.224 33.029 31.823 -0.030 0.000 0.985 289 V HN 1.100 nan 8.190 nan 0.000 0.443 290 T N 1.051 115.589 114.554 -0.026 0.000 2.788 290 T HA 0.192 4.545 4.350 0.004 0.000 0.287 290 T C 1.274 175.961 174.700 -0.022 0.000 1.007 290 T CA 0.036 62.121 62.100 -0.025 0.000 1.005 290 T CB 0.832 69.689 68.868 -0.019 0.000 1.012 290 T HN 0.831 nan 8.240 nan 0.000 0.530 291 E N 0.873 121.061 120.200 -0.019 0.000 2.130 291 E HA -0.239 4.113 4.350 0.004 0.000 0.196 291 E C 0.906 177.501 176.600 -0.008 0.000 0.998 291 E CA 1.603 57.995 56.400 -0.013 0.000 0.806 291 E CB -0.459 29.235 29.700 -0.010 0.000 0.738 291 E HN 0.831 nan 8.360 nan 0.000 0.459 292 D N 1.247 121.642 120.400 -0.009 0.000 2.319 292 D HA -0.005 4.637 4.640 0.004 0.000 0.230 292 D C 0.955 177.251 176.300 -0.007 0.000 1.094 292 D CA -0.014 53.982 54.000 -0.006 0.000 0.856 292 D CB -0.208 40.589 40.800 -0.006 0.000 0.915 292 D HN 0.416 nan 8.370 nan 0.000 0.517 293 L N -1.485 119.732 121.223 -0.010 0.000 4.759 293 L HA -0.207 4.136 4.340 0.004 0.000 0.419 293 L C -0.408 176.454 176.870 -0.013 0.000 1.093 293 L CA 0.454 55.287 54.840 -0.011 0.000 1.037 293 L CB -1.817 40.238 42.059 -0.007 0.000 2.095 293 L HN 0.049 nan 8.230 nan 0.000 0.739 294 D N 0.551 120.943 120.400 -0.013 0.000 2.358 294 D HA 0.595 5.237 4.640 0.004 0.000 0.244 294 D C 0.363 176.653 176.300 -0.017 0.000 1.163 294 D CA 0.058 54.050 54.000 -0.014 0.000 0.945 294 D CB 0.963 41.755 40.800 -0.013 0.000 1.152 294 D HN 0.120 nan 8.370 nan 0.000 0.451 295 I N 1.130 121.690 120.570 -0.018 0.000 2.378 295 I HA 0.292 4.464 4.170 0.004 0.000 0.291 295 I C -0.561 175.545 176.117 -0.018 0.000 0.992 295 I CA -0.805 60.483 61.300 -0.019 0.000 1.154 295 I CB 1.652 39.639 38.000 -0.022 0.000 1.315 295 I HN -0.116 nan 8.210 nan 0.000 0.448 296 V N 4.794 124.698 119.914 -0.016 0.000 2.680 296 V HA 0.667 4.789 4.120 0.004 0.000 0.309 296 V C -0.208 175.883 176.094 -0.005 0.000 1.052 296 V CA -0.413 61.881 62.300 -0.011 0.000 0.908 296 V CB 2.105 33.921 31.823 -0.011 0.000 1.001 296 V HN 0.893 nan 8.190 nan 0.000 0.431 297 S N 4.663 120.367 115.700 0.006 0.000 2.556 297 S HA 0.834 5.306 4.470 0.004 0.000 0.271 297 S C -1.359 173.272 174.600 0.051 0.000 1.135 297 S CA -1.099 57.120 58.200 0.030 0.000 0.858 297 S CB 2.701 65.923 63.200 0.036 0.000 1.114 297 S HN 0.558 nan 8.310 nan 0.000 0.468 298 R N 0.777 121.311 120.500 0.056 0.000 2.574 298 R HA 0.769 5.112 4.340 0.004 0.000 0.288 298 R C -0.075 176.198 176.300 -0.046 0.000 1.004 298 R CA -0.397 55.715 56.100 0.020 0.000 0.895 298 R CB 1.710 32.002 30.300 -0.012 0.000 1.191 298 R HN 1.041 nan 8.270 nan 0.000 0.444 299 G N 0.777 109.470 108.800 -0.179 0.000 2.730 299 G HA2 0.733 4.695 3.960 0.004 0.000 0.289 299 G HA3 0.733 4.695 3.960 0.004 0.000 0.289 299 G C -1.350 173.305 174.900 -0.408 0.000 1.341 299 G CA -0.613 44.135 45.100 -0.585 0.000 0.932 299 G HN 0.370 nan 8.290 nan 0.000 0.481 300 R N -0.637 119.617 120.500 -0.410 0.000 2.584 300 R HA 0.590 4.932 4.340 0.004 0.000 0.276 300 R C -1.416 174.712 176.300 -0.287 0.000 1.046 300 R CA -0.446 55.455 56.100 -0.332 0.000 0.906 300 R CB 2.022 32.108 30.300 -0.356 0.000 1.215 300 R HN 0.524 nan 8.270 nan 0.000 0.449 301 T N 4.188 118.569 114.554 -0.289 0.000 2.797 301 T HA 0.496 4.848 4.350 0.004 0.000 0.279 301 T C -0.934 173.601 174.700 -0.276 0.000 0.991 301 T CA -0.186 61.824 62.100 -0.149 0.000 0.979 301 T CB 0.430 69.249 68.868 -0.083 0.000 0.943 301 T HN 0.258 nan 8.240 nan 0.000 0.444 302 F N 3.504 123.375 119.950 -0.132 0.000 2.450 302 F HA 0.425 4.954 4.527 0.003 0.000 0.328 302 F C -1.227 174.423 175.800 -0.250 0.000 1.068 302 F CA -2.371 55.477 58.000 -0.253 0.000 1.007 302 F CB 1.150 39.846 39.000 -0.507 0.000 1.251 302 F HN 0.342 nan 8.300 nan 0.000 0.492 303 P HA -0.003 nan 4.420 nan 0.000 0.249 303 P C -0.686 176.639 177.300 0.042 0.000 1.229 303 P CA 0.942 64.052 63.100 0.017 0.000 0.788 303 P CB -0.108 31.639 31.700 0.077 0.000 1.072 304 H N -3.181 115.997 119.070 0.180 0.000 2.966 304 H HA 0.536 5.094 4.556 0.004 0.000 0.330 304 H C -0.227 175.155 175.328 0.090 0.000 1.292 304 H CA -1.030 55.083 56.048 0.107 0.000 1.127 304 H CB 0.602 30.406 29.762 0.069 0.000 1.863 304 H HN -0.150 nan 8.280 nan 0.000 0.543 305 G N 0.308 109.249 108.800 0.234 0.000 2.614 305 G HA2 0.357 4.319 3.960 0.004 0.000 0.239 305 G HA3 0.357 4.319 3.960 0.004 0.000 0.239 305 G C -0.200 174.800 174.900 0.166 0.000 1.240 305 G CA -0.587 44.612 45.100 0.165 0.000 0.842 305 G HN 0.502 nan 8.290 nan 0.000 0.584 306 I N 1.588 122.209 120.570 0.085 0.000 2.312 306 I HA 0.178 4.350 4.170 0.004 0.000 0.290 306 I C 0.931 177.115 176.117 0.111 0.000 1.008 306 I CA -0.450 60.856 61.300 0.010 0.000 1.226 306 I CB 1.394 39.452 38.000 0.097 0.000 1.371 306 I HN 0.569 nan 8.210 nan 0.000 0.468 307 S N 5.367 121.087 115.700 0.032 0.000 2.624 307 S HA 0.183 4.655 4.470 0.004 0.000 0.263 307 S C 1.089 175.654 174.600 -0.058 0.000 1.287 307 S CA -0.558 57.652 58.200 0.017 0.000 0.990 307 S CB 1.466 64.635 63.200 -0.050 0.000 0.950 307 S HN 0.726 nan 8.310 nan 0.000 0.561 308 K N 0.154 120.385 120.400 -0.282 0.000 2.097 308 K HA -0.161 4.161 4.320 0.004 0.000 0.206 308 K C 1.893 178.379 176.600 -0.189 0.000 1.049 308 K CA 1.617 57.545 56.287 -0.599 0.000 0.933 308 K CB -0.265 31.814 32.500 -0.703 0.000 0.717 308 K HN 0.703 nan 8.250 nan 0.000 0.442 309 E N -0.071 120.025 120.200 -0.173 0.000 2.106 309 E HA -0.100 4.252 4.350 0.004 0.000 0.192 309 E C 1.638 178.233 176.600 -0.008 0.000 0.984 309 E CA 1.554 57.871 56.400 -0.140 0.000 0.806 309 E CB -0.157 29.448 29.700 -0.159 0.000 0.750 309 E HN 0.232 nan 8.360 nan 0.000 0.458 310 T N -0.068 114.481 114.554 -0.008 0.000 2.867 310 T HA -0.056 4.296 4.350 0.004 0.000 0.268 310 T C 1.741 176.518 174.700 0.128 0.000 1.057 310 T CA 1.073 63.186 62.100 0.021 0.000 1.136 310 T CB -0.289 68.512 68.868 -0.112 0.000 0.874 310 T HN 0.296 nan 8.240 nan 0.000 0.466 311 A N 0.374 123.304 122.820 0.184 0.000 1.877 311 A HA -0.080 4.242 4.320 0.004 0.000 0.216 311 A C 2.000 179.767 177.584 0.305 0.000 1.186 311 A CA 1.337 53.584 52.037 0.349 0.000 0.620 311 A CB -1.055 18.241 19.000 0.493 0.000 0.822 311 A HN 0.583 nan 8.150 nan 0.000 0.443 312 Y N 1.147 121.484 120.300 0.062 0.000 2.128 312 Y HA -0.265 4.287 4.550 0.004 0.000 0.284 312 Y C 3.251 179.225 175.900 0.124 0.000 1.154 312 Y CA 1.967 60.083 58.100 0.026 0.000 1.149 312 Y CB -0.134 38.162 38.460 -0.273 0.000 0.976 312 Y HN 0.522 nan 8.280 nan 0.000 0.505 313 S N -0.521 115.331 115.700 0.253 0.000 2.387 313 S HA -0.185 4.287 4.470 0.004 0.000 0.226 313 S C 1.818 176.546 174.600 0.214 0.000 1.026 313 S CA 1.269 59.594 58.200 0.209 0.000 0.972 313 S CB -0.345 62.942 63.200 0.145 0.000 0.814 313 S HN 0.388 nan 8.310 nan 0.000 0.477 314 E N 2.461 122.803 120.200 0.235 0.000 2.150 314 E HA -0.100 4.252 4.350 0.004 0.000 0.193 314 E C 2.140 178.849 176.600 0.182 0.000 0.985 314 E CA 1.420 57.963 56.400 0.238 0.000 0.814 314 E CB -0.537 29.381 29.700 0.363 0.000 0.752 314 E HN 0.735 nan 8.360 nan 0.000 0.466 315 S N -0.811 115.006 115.700 0.194 0.000 2.383 315 S HA -0.155 4.318 4.470 0.004 0.000 0.229 315 S C 2.091 176.764 174.600 0.122 0.000 1.030 315 S CA 1.288 59.572 58.200 0.140 0.000 1.002 315 S CB -0.685 62.609 63.200 0.156 0.000 0.829 315 S HN 0.129 nan 8.310 nan 0.000 0.467 316 V N 2.430 122.449 119.914 0.176 0.000 2.358 316 V HA -0.136 3.986 4.120 0.004 0.000 0.246 316 V C 2.625 178.772 176.094 0.089 0.000 1.047 316 V CA 2.018 64.398 62.300 0.133 0.000 1.035 316 V CB -0.714 31.227 31.823 0.196 0.000 0.658 316 V HN 0.516 nan 8.190 nan 0.000 0.452 317 K N 0.015 120.474 120.400 0.097 0.000 2.097 317 K HA -0.085 4.237 4.320 0.004 0.000 0.206 317 K C 2.073 178.696 176.600 0.038 0.000 1.049 317 K CA 1.243 57.569 56.287 0.065 0.000 0.933 317 K CB -0.283 32.258 32.500 0.069 0.000 0.717 317 K HN 0.353 nan 8.250 nan 0.000 0.442 318 L N 0.593 121.839 121.223 0.037 0.000 2.072 318 L HA -0.142 4.200 4.340 0.004 0.000 0.205 318 L C 2.366 179.239 176.870 0.006 0.000 1.079 318 L CA 0.380 55.225 54.840 0.008 0.000 0.752 318 L CB -0.378 41.678 42.059 -0.005 0.000 0.906 318 L HN 0.149 nan 8.230 nan 0.000 0.436 319 L N -0.285 120.945 121.223 0.012 0.000 2.046 319 L HA -0.233 4.109 4.340 0.004 0.000 0.208 319 L C 2.530 179.400 176.870 0.000 0.000 1.077 319 L CA 1.766 56.605 54.840 -0.002 0.000 0.747 319 L CB -0.616 41.436 42.059 -0.012 0.000 0.896 319 L HN 0.254 nan 8.230 nan 0.000 0.432 320 Q N -0.370 119.436 119.800 0.011 0.000 2.135 320 Q HA -0.286 4.056 4.340 0.004 0.000 0.204 320 Q C 2.268 178.271 176.000 0.005 0.000 0.981 320 Q CA 1.943 57.752 55.803 0.010 0.000 0.856 320 Q CB -0.247 28.503 28.738 0.020 0.000 0.902 320 Q HN 0.575 nan 8.270 nan 0.000 0.425 321 K N 0.990 121.392 120.400 0.003 0.000 2.057 321 K HA -0.157 4.166 4.320 0.004 0.000 0.207 321 K C 1.944 178.542 176.600 -0.004 0.000 1.049 321 K CA 1.053 57.339 56.287 -0.002 0.000 0.931 321 K CB -0.061 32.435 32.500 -0.007 0.000 0.714 321 K HN 0.140 nan 8.250 nan 0.000 0.440 322 I N 0.776 121.343 120.570 -0.005 0.000 2.226 322 I HA -0.274 3.898 4.170 0.004 0.000 0.245 322 I C 1.999 178.111 176.117 -0.007 0.000 1.100 322 I CA 0.598 61.894 61.300 -0.007 0.000 1.374 322 I CB -0.156 37.838 38.000 -0.009 0.000 1.057 322 I HN 0.178 nan 8.210 nan 0.000 0.413 323 L N 0.524 121.742 121.223 -0.007 0.000 2.093 323 L HA -0.177 4.165 4.340 0.004 0.000 0.208 323 L C 2.384 179.252 176.870 -0.004 0.000 1.085 323 L CA 1.783 56.619 54.840 -0.006 0.000 0.755 323 L CB -1.017 41.039 42.059 -0.005 0.000 0.904 323 L HN 0.265 nan 8.230 nan 0.000 0.435 324 E N -0.750 119.449 120.200 -0.002 0.000 2.208 324 E HA -0.166 4.187 4.350 0.004 0.000 0.193 324 E C 1.430 178.028 176.600 -0.003 0.000 0.988 324 E CA 0.931 57.331 56.400 -0.001 0.000 0.828 324 E CB 0.067 29.768 29.700 0.001 0.000 0.763 324 E HN 0.573 nan 8.360 nan 0.000 0.478 325 E N 0.012 120.210 120.200 -0.004 0.000 2.498 325 E HA 0.063 4.416 4.350 0.004 0.000 0.203 325 E C -0.146 176.451 176.600 -0.006 0.000 1.013 325 E CA -0.055 56.342 56.400 -0.005 0.000 0.927 325 E CB 0.701 30.398 29.700 -0.006 0.000 1.012 325 E HN -0.006 nan 8.360 nan 0.000 0.482 326 D N 0.798 121.195 120.400 -0.006 0.000 2.896 326 D HA 0.011 4.653 4.640 0.004 0.000 0.241 326 D C 0.034 176.329 176.300 -0.007 0.000 1.188 326 D CA -0.126 53.870 54.000 -0.008 0.000 0.879 326 D CB 1.575 42.370 40.800 -0.009 0.000 1.553 326 D HN 0.087 nan 8.370 nan 0.000 0.515 327 E N 2.398 122.594 120.200 -0.007 0.000 2.479 327 E HA 0.101 4.453 4.350 0.004 0.000 0.193 327 E C 0.097 176.693 176.600 -0.008 0.000 1.049 327 E CA -0.209 56.188 56.400 -0.006 0.000 0.870 327 E CB 0.633 30.330 29.700 -0.005 0.000 0.944 327 E HN 0.203 nan 8.360 nan 0.000 0.492 328 R N 1.470 121.964 120.500 -0.009 0.000 2.707 328 R HA 0.244 4.586 4.340 0.004 0.000 0.270 328 R C 0.068 176.360 176.300 -0.014 0.000 1.083 328 R CA -0.211 55.883 56.100 -0.011 0.000 1.182 328 R CB 0.689 30.982 30.300 -0.012 0.000 1.084 328 R HN -0.025 nan 8.270 nan 0.000 0.528 329 K N 1.112 121.503 120.400 -0.014 0.000 2.154 329 K HA 0.259 4.581 4.320 0.004 0.000 0.264 329 K C -0.069 176.514 176.600 -0.027 0.000 1.008 329 K CA -0.190 56.085 56.287 -0.019 0.000 0.937 329 K CB 0.725 33.215 32.500 -0.016 0.000 1.002 329 K HN 0.349 nan 8.250 nan 0.000 0.469 330 I N 2.243 122.791 120.570 -0.038 0.000 2.392 330 I HA 0.202 4.374 4.170 0.004 0.000 0.295 330 I C 1.376 177.449 176.117 -0.073 0.000 0.985 330 I CA -0.200 61.068 61.300 -0.053 0.000 1.221 330 I CB 1.625 39.589 38.000 -0.060 0.000 1.366 330 I HN 0.680 nan 8.210 nan 0.000 0.467 331 R N 4.829 125.285 120.500 -0.072 0.000 2.142 331 R HA 0.294 4.636 4.340 0.004 0.000 0.204 331 R C 0.220 176.446 176.300 -0.123 0.000 1.059 331 R CA 0.296 56.346 56.100 -0.085 0.000 1.055 331 R CB 0.594 30.863 30.300 -0.050 0.000 0.976 331 R HN 0.565 nan 8.270 nan 0.000 0.483 332 R N 0.017 120.456 120.500 -0.101 0.000 2.750 332 R HA 0.443 4.785 4.340 0.004 0.000 0.281 332 R C -1.528 174.717 176.300 -0.091 0.000 0.972 332 R CA -0.853 55.184 56.100 -0.106 0.000 0.912 332 R CB 2.293 32.556 30.300 -0.061 0.000 1.187 332 R HN 0.023 nan 8.270 nan 0.000 0.464 333 I N 0.158 120.675 120.570 -0.088 0.000 2.769 333 I HA 0.757 4.930 4.170 0.004 0.000 0.298 333 I C -0.686 175.424 176.117 -0.011 0.000 1.128 333 I CA -0.097 61.170 61.300 -0.054 0.000 1.031 333 I CB 2.397 40.356 38.000 -0.069 0.000 1.235 333 I HN 0.763 nan 8.210 nan 0.000 0.423 334 G N 4.804 113.603 108.800 -0.001 0.000 2.490 334 G HA2 0.656 4.618 3.960 0.004 0.000 0.308 334 G HA3 0.656 4.618 3.960 0.004 0.000 0.308 334 G C -1.842 173.060 174.900 0.004 0.000 1.286 334 G CA 0.009 45.123 45.100 0.023 0.000 0.825 334 G HN 1.183 nan 8.290 nan 0.000 0.479 335 V N -2.592 117.325 119.914 0.004 0.000 3.114 335 V HA 0.957 5.079 4.120 0.004 0.000 0.308 335 V C -0.724 175.296 176.094 -0.124 0.000 1.168 335 V CA -1.243 60.996 62.300 -0.102 0.000 1.015 335 V CB 1.948 33.686 31.823 -0.141 0.000 1.050 335 V HN 1.104 nan 8.190 nan 0.000 0.433 336 R N 1.077 121.421 120.500 -0.261 0.000 2.574 336 R HA 0.752 5.094 4.340 0.004 0.000 0.288 336 R C -2.178 173.938 176.300 -0.307 0.000 1.004 336 R CA -0.394 55.620 56.100 -0.142 0.000 0.895 336 R CB 1.858 32.121 30.300 -0.060 0.000 1.191 336 R HN 0.702 nan 8.270 nan 0.000 0.444 337 F N 2.155 122.174 119.950 0.116 0.000 2.480 337 F HA 0.633 5.162 4.527 0.003 0.000 0.329 337 F C 0.406 176.200 175.800 -0.010 0.000 1.091 337 F CA -0.066 57.999 58.000 0.108 0.000 0.972 337 F CB 2.325 41.400 39.000 0.125 0.000 1.150 337 F HN 0.722 nan 8.300 nan 0.000 0.467 338 S N 0.222 115.934 115.700 0.019 0.000 2.790 338 S HA 0.580 5.052 4.470 0.004 0.000 0.292 338 S C -1.137 173.192 174.600 -0.452 0.000 1.197 338 S CA -1.299 56.643 58.200 -0.430 0.000 0.851 338 S CB 1.489 64.560 63.200 -0.214 0.000 1.217 338 S HN 0.605 nan 8.310 nan 0.000 0.526 339 K N 0.433 120.542 120.400 -0.485 0.000 3.653 339 K HA -0.131 4.192 4.320 0.004 0.000 0.275 339 K C -1.239 175.282 176.600 -0.133 0.000 0.962 339 K CA 0.299 56.448 56.287 -0.231 0.000 0.773 339 K CB -1.938 30.522 32.500 -0.066 0.000 1.463 339 K HN 0.408 nan 8.250 nan 0.000 0.450 340 F N 1.005 120.987 119.950 0.055 0.000 2.459 340 F HA 0.249 4.778 4.527 0.003 0.000 0.346 340 F C 1.807 177.627 175.800 0.033 0.000 1.128 340 F CA -0.824 57.199 58.000 0.038 0.000 1.268 340 F CB 0.283 39.296 39.000 0.021 0.000 1.161 340 F HN 0.057 nan 8.300 nan 0.000 0.583 341 I N 0.000 120.714 120.570 0.241 0.000 2.984 341 I HA 0.000 4.172 4.170 0.004 0.000 0.288 341 I CA 0.000 61.383 61.300 0.139 0.000 1.566 341 I CB 0.000 38.064 38.000 0.106 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494