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 2xls_1_D DATA FIRST_RESID 6 DATA SEQUENCE MATRIAILGA GPSGMAQLRA FQSAQEKGAE IPELVCFEKQ ADWGGQWNYT DATA SEQUENCE WRTGLDENGE PVHSSMYRYL WSKGPKECLE FADYTFDEHF GKPIASYPPR DATA SEQUENCE EVLWDYIKGR VEKAGVRKYI RFNTAVRHVE FNEDSQTFTV TVQDHTTDTI DATA SEQUENCE YSAAFDYVVC CTGHFSTPYV PEFEGFEKFG GRILHAHDFR DALEFKDKTV DATA SEQUENCE LLVGSSYSAE DIGSQCYKYG AKKLISCYRT APMGYKWPEN WDERPNLVRV DATA SEQUENCE DTENAYFADG SSEKVDAIIL CTGYIHHFPF LNDDLRLVTN NRLWPLNLYK DATA SEQUENCE GVVWEDNPKF FYIGMQDQWY SFNMFDAQAW YARDVIMGRL PLPSKEEMKA DATA SEQUENCE DSMAWREKEL TLVTAEEMYT YQGDYIQNLI DMTDYPSFDI PATNKTFLEW DATA SEQUENCE KHHKKENIMT FRDHSYRSLM TGTMAPKHHT PWIDALDDSL EAYLSDK 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.295 176.300 -0.008 0.000 1.140 6 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 6 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 7 A N 0.658 123.484 122.820 0.010 0.000 1.930 7 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 7 A C 0.841 178.435 177.584 0.017 0.000 1.175 7 A CA 1.899 53.943 52.037 0.012 0.000 0.627 7 A CB -0.847 18.165 19.000 0.020 0.000 0.815 7 A HN 0.859 nan 8.150 nan 0.000 0.443 8 T N -2.300 112.283 114.554 0.048 0.000 2.788 8 T HA 0.528 4.878 4.350 -0.001 0.000 0.287 8 T C -0.059 174.673 174.700 0.053 0.000 1.007 8 T CA -0.623 61.532 62.100 0.091 0.000 1.005 8 T CB 1.158 70.163 68.868 0.228 0.000 1.012 8 T HN 0.331 nan 8.240 nan 0.000 0.530 9 R N 0.703 121.263 120.500 0.100 0.000 2.502 9 R HA 0.516 4.856 4.340 -0.001 0.000 0.300 9 R C -1.224 175.245 176.300 0.282 0.000 0.984 9 R CA -0.818 55.341 56.100 0.098 0.000 0.882 9 R CB 0.850 31.142 30.300 -0.014 0.000 1.180 9 R HN 0.525 nan 8.270 nan 0.000 0.444 10 I N 2.696 123.368 120.570 0.170 0.000 2.460 10 I HA 0.478 4.647 4.170 -0.001 0.000 0.298 10 I C 0.148 176.265 176.117 0.001 0.000 0.989 10 I CA -1.090 60.266 61.300 0.092 0.000 1.173 10 I CB 1.508 39.389 38.000 -0.198 0.000 1.338 10 I HN 0.652 nan 8.210 nan 0.000 0.456 11 A N 7.301 129.956 122.820 -0.275 0.000 2.303 11 A HA 0.827 5.147 4.320 -0.001 0.000 0.320 11 A C -0.518 176.826 177.584 -0.401 0.000 1.192 11 A CA -0.442 51.212 52.037 -0.637 0.000 0.821 11 A CB 0.589 18.849 19.000 -1.233 0.000 1.188 11 A HN 0.613 nan 8.150 nan 0.000 0.492 12 I N 3.074 123.442 120.570 -0.336 0.000 2.362 12 I HA 0.271 4.441 4.170 -0.001 0.000 0.289 12 I C -0.742 175.252 176.117 -0.206 0.000 0.994 12 I CA -0.249 60.898 61.300 -0.255 0.000 1.158 12 I CB 1.624 39.500 38.000 -0.207 0.000 1.315 12 I HN 0.502 nan 8.210 nan 0.000 0.451 13 L N 6.879 127.978 121.223 -0.206 0.000 2.264 13 L HA 0.772 5.112 4.340 -0.001 0.000 0.287 13 L C 0.475 177.271 176.870 -0.124 0.000 1.039 13 L CA -0.507 54.225 54.840 -0.180 0.000 0.829 13 L CB 0.565 42.445 42.059 -0.298 0.000 1.211 13 L HN 0.874 nan 8.230 nan 0.000 0.427 14 G N 2.510 111.252 108.800 -0.097 0.000 2.784 14 G HA2 0.147 4.106 3.960 -0.001 0.000 0.686 14 G HA3 0.147 4.106 3.960 -0.001 0.000 0.686 14 G C -0.394 174.482 174.900 -0.040 0.000 1.156 14 G CA -0.334 44.725 45.100 -0.068 0.000 0.757 14 G HN 0.846 nan 8.290 nan 0.000 0.642 15 A N 1.222 124.051 122.820 0.016 0.000 2.749 15 A HA 0.799 5.119 4.320 -0.001 0.000 0.299 15 A C 1.314 179.014 177.584 0.194 0.000 1.105 15 A CA 1.122 53.227 52.037 0.112 0.000 0.987 15 A CB -0.194 18.902 19.000 0.160 0.000 1.180 15 A HN 2.209 nan 8.150 nan 0.000 0.528 16 G N 0.159 109.036 108.800 0.128 0.000 2.516 16 G HA2 0.379 4.339 3.960 -0.001 0.000 0.276 16 G HA3 0.379 4.339 3.960 -0.001 0.000 0.276 16 G C -1.210 173.761 174.900 0.118 0.000 1.390 16 G CA -0.833 44.375 45.100 0.179 0.000 1.050 16 G HN 0.111 nan 8.290 nan 0.000 0.519 17 P HA -0.090 nan 4.420 nan 0.000 0.216 17 P C 2.109 179.468 177.300 0.098 0.000 1.150 17 P CA 1.857 65.001 63.100 0.074 0.000 0.843 17 P CB 0.114 31.941 31.700 0.211 0.000 0.787 18 S N -0.848 114.850 115.700 -0.003 0.000 2.362 18 S HA -0.025 4.444 4.470 -0.001 0.000 0.221 18 S C 2.253 176.837 174.600 -0.025 0.000 1.032 18 S CA 1.269 59.423 58.200 -0.076 0.000 0.973 18 S CB -1.508 61.520 63.200 -0.287 0.000 0.849 18 S HN 0.235 nan 8.310 nan 0.000 0.465 19 G N 2.145 110.930 108.800 -0.025 0.000 2.476 19 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 19 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 19 G C 1.408 176.297 174.900 -0.017 0.000 1.164 19 G CA 1.190 46.275 45.100 -0.026 0.000 0.768 19 G HN 0.414 nan 8.290 nan 0.000 0.560 20 M N 0.873 120.463 119.600 -0.017 0.000 2.117 20 M HA 0.037 4.516 4.480 -0.001 0.000 0.262 20 M C 3.007 179.243 176.300 -0.105 0.000 1.065 20 M CA 1.432 56.685 55.300 -0.078 0.000 1.114 20 M CB -0.230 32.244 32.600 -0.210 0.000 1.361 20 M HN 0.287 nan 8.290 nan 0.000 0.408 21 A N -0.363 122.421 122.820 -0.059 0.000 1.933 21 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 21 A C 2.076 179.649 177.584 -0.019 0.000 1.175 21 A CA 1.758 53.797 52.037 0.002 0.000 0.628 21 A CB -0.641 18.439 19.000 0.133 0.000 0.814 21 A HN 0.419 nan 8.150 nan 0.000 0.444 22 Q N 0.062 119.836 119.800 -0.043 0.000 2.050 22 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 22 Q C 1.912 177.868 176.000 -0.073 0.000 0.980 22 Q CA 1.738 57.485 55.803 -0.093 0.000 0.840 22 Q CB -0.556 28.142 28.738 -0.067 0.000 0.898 22 Q HN 0.673 nan 8.270 nan 0.000 0.424 23 L N -0.111 121.088 121.223 -0.040 0.000 2.012 23 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 23 L C 2.526 179.358 176.870 -0.063 0.000 1.073 23 L CA 1.556 56.384 54.840 -0.020 0.000 0.748 23 L CB -0.505 41.576 42.059 0.036 0.000 0.891 23 L HN 0.175 nan 8.230 nan 0.000 0.431 24 R N 0.837 121.266 120.500 -0.119 0.000 2.105 24 R HA -0.156 4.184 4.340 -0.001 0.000 0.239 24 R C 2.169 178.241 176.300 -0.379 0.000 1.135 24 R CA 1.744 57.744 56.100 -0.166 0.000 0.967 24 R CB -0.705 29.510 30.300 -0.141 0.000 0.861 24 R HN 0.334 nan 8.270 nan 0.000 0.442 25 A N -0.502 121.899 122.820 -0.698 0.000 1.902 25 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 25 A C 2.076 179.103 177.584 -0.927 0.000 1.181 25 A CA 1.489 52.652 52.037 -1.457 0.000 0.623 25 A CB -0.764 17.337 19.000 -1.498 0.000 0.818 25 A HN 0.370 nan 8.150 nan 0.000 0.443 26 F N -0.191 119.447 119.950 -0.519 0.000 2.113 26 F HA -0.164 4.363 4.527 -0.001 0.000 0.297 26 F C 2.684 178.315 175.800 -0.282 0.000 1.103 26 F CA 1.715 59.485 58.000 -0.383 0.000 1.248 26 F CB -0.496 38.289 39.000 -0.358 0.000 0.999 26 F HN 0.249 nan 8.300 nan 0.000 0.475 27 Q N 0.351 120.132 119.800 -0.032 0.000 2.096 27 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 27 Q C 2.276 178.243 176.000 -0.055 0.000 0.982 27 Q CA 1.987 57.784 55.803 -0.010 0.000 0.850 27 Q CB -0.443 28.309 28.738 0.022 0.000 0.901 27 Q HN 0.327 nan 8.270 nan 0.000 0.422 28 S N 0.124 115.744 115.700 -0.134 0.000 2.382 28 S HA -0.104 4.366 4.470 -0.001 0.000 0.228 28 S C 1.869 176.421 174.600 -0.080 0.000 1.027 28 S CA 1.085 59.234 58.200 -0.085 0.000 0.991 28 S CB -0.236 62.918 63.200 -0.078 0.000 0.823 28 S HN 0.573 nan 8.310 nan 0.000 0.469 29 A N 1.013 123.739 122.820 -0.157 0.000 1.930 29 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 29 A C 2.052 179.609 177.584 -0.046 0.000 1.175 29 A CA 1.581 53.549 52.037 -0.115 0.000 0.627 29 A CB -0.558 18.337 19.000 -0.175 0.000 0.815 29 A HN 0.636 nan 8.150 nan 0.000 0.443 30 Q N -0.500 119.283 119.800 -0.029 0.000 2.187 30 Q HA -0.169 4.171 4.340 -0.001 0.000 0.199 30 Q C 1.803 177.803 176.000 -0.000 0.000 0.957 30 Q CA 1.572 57.373 55.803 -0.005 0.000 0.857 30 Q CB -0.178 28.566 28.738 0.009 0.000 0.929 30 Q HN 0.550 nan 8.270 nan 0.000 0.453 31 E N 1.052 121.252 120.200 -0.001 0.000 2.265 31 E HA -0.141 4.208 4.350 -0.001 0.000 0.196 31 E C 0.906 177.512 176.600 0.008 0.000 0.996 31 E CA 1.190 57.594 56.400 0.006 0.000 0.832 31 E CB 0.136 29.841 29.700 0.009 0.000 0.756 31 E HN 0.322 nan 8.360 nan 0.000 0.491 32 K N -1.304 119.100 120.400 0.006 0.000 2.417 32 K HA 0.223 4.543 4.320 -0.001 0.000 0.196 32 K C 0.653 177.257 176.600 0.007 0.000 1.023 32 K CA 0.481 56.775 56.287 0.011 0.000 1.122 32 K CB 0.713 33.222 32.500 0.016 0.000 0.850 32 K HN 0.240 nan 8.250 nan 0.000 0.521 33 G N 0.938 109.740 108.800 0.004 0.000 2.168 33 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.197 33 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.197 33 G C 0.172 175.073 174.900 0.001 0.000 0.997 33 G CA -0.111 44.992 45.100 0.004 0.000 0.658 33 G HN 0.417 nan 8.290 nan 0.000 0.513 34 A N -0.130 122.689 122.820 -0.002 0.000 2.304 34 A HA 0.697 5.016 4.320 -0.001 0.000 0.271 34 A C 0.326 177.909 177.584 -0.002 0.000 1.091 34 A CA 0.007 52.042 52.037 -0.004 0.000 0.812 34 A CB 0.520 19.514 19.000 -0.011 0.000 1.056 34 A HN 0.371 nan 8.150 nan 0.000 0.489 35 E N 0.138 120.337 120.200 -0.002 0.000 2.200 35 E HA 0.466 4.815 4.350 -0.001 0.000 0.283 35 E C -0.588 176.008 176.600 -0.007 0.000 1.015 35 E CA -0.179 56.218 56.400 -0.005 0.000 0.819 35 E CB 0.760 30.457 29.700 -0.005 0.000 1.081 35 E HN 0.560 nan 8.360 nan 0.000 0.397 36 I N 0.662 121.218 120.570 -0.022 0.000 2.982 36 I HA 0.648 4.818 4.170 -0.001 0.000 0.312 36 I C -2.510 173.533 176.117 -0.123 0.000 1.041 36 I CA -2.878 58.396 61.300 -0.043 0.000 1.053 36 I CB 1.241 39.224 38.000 -0.029 0.000 1.248 36 I HN 0.247 nan 8.210 nan 0.000 0.471 37 P HA 0.154 nan 4.420 nan 0.000 0.274 37 P C -0.944 176.192 177.300 -0.272 0.000 1.260 37 P CA -0.342 62.621 63.100 -0.228 0.000 0.793 37 P CB 0.375 31.900 31.700 -0.292 0.000 1.048 38 E N 0.129 120.222 120.200 -0.178 0.000 2.373 38 E HA 0.196 4.545 4.350 -0.001 0.000 0.267 38 E C -0.557 175.891 176.600 -0.254 0.000 1.032 38 E CA -0.043 56.256 56.400 -0.168 0.000 0.889 38 E CB 0.222 29.874 29.700 -0.080 0.000 0.984 38 E HN 0.287 nan 8.360 nan 0.000 0.425 39 L N 2.919 123.944 121.223 -0.331 0.000 2.341 39 L HA 0.515 4.855 4.340 -0.001 0.000 0.278 39 L C -0.766 175.979 176.870 -0.208 0.000 1.005 39 L CA -0.999 53.585 54.840 -0.426 0.000 0.818 39 L CB 1.749 43.284 42.059 -0.873 0.000 1.259 39 L HN 0.215 nan 8.230 nan 0.000 0.418 40 V N 1.673 121.481 119.914 -0.176 0.000 2.531 40 V HA 0.339 4.459 4.120 -0.001 0.000 0.301 40 V C -0.585 175.208 176.094 -0.502 0.000 1.034 40 V CA -0.614 61.519 62.300 -0.277 0.000 0.865 40 V CB 2.140 33.868 31.823 -0.159 0.000 0.995 40 V HN 0.921 nan 8.190 nan 0.000 0.424 41 C N 6.258 125.251 119.300 -0.511 0.000 2.351 41 C HA 0.806 5.266 4.460 -0.001 0.000 0.326 41 C C -0.710 173.901 174.990 -0.632 0.000 1.272 41 C CA -0.563 58.169 59.018 -0.477 0.000 1.650 41 C CB -0.009 27.572 27.740 -0.266 0.000 2.257 41 C HN 0.694 nan 8.230 nan 0.000 0.505 42 F N 3.911 123.720 119.950 -0.236 0.000 2.444 42 F HA 0.589 5.115 4.527 -0.001 0.000 0.342 42 F C 0.187 175.847 175.800 -0.233 0.000 1.121 42 F CA -0.245 57.616 58.000 -0.230 0.000 0.997 42 F CB 1.470 40.325 39.000 -0.240 0.000 1.130 42 F HN 0.596 nan 8.300 nan 0.000 0.454 43 E N 2.274 122.438 120.200 -0.060 0.000 2.272 43 E HA 0.341 4.690 4.350 -0.001 0.000 0.269 43 E C -0.066 176.568 176.600 0.056 0.000 0.877 43 E CA -0.793 55.578 56.400 -0.047 0.000 0.755 43 E CB 1.488 31.105 29.700 -0.138 0.000 1.192 43 E HN 0.592 nan 8.360 nan 0.000 0.422 44 K N 2.534 122.970 120.400 0.060 0.000 2.262 44 K HA 0.154 4.473 4.320 -0.001 0.000 0.200 44 K C 0.352 177.036 176.600 0.141 0.000 1.049 44 K CA 0.251 56.601 56.287 0.104 0.000 0.979 44 K CB 0.218 32.768 32.500 0.082 0.000 0.773 44 K HN 0.435 nan 8.250 nan 0.000 0.474 45 Q N 0.269 120.157 119.800 0.147 0.000 2.396 45 Q HA 0.280 4.619 4.340 -0.001 0.000 0.221 45 Q C 0.598 176.744 176.000 0.242 0.000 1.025 45 Q CA -0.037 55.863 55.803 0.161 0.000 0.946 45 Q CB 0.965 29.793 28.738 0.151 0.000 1.224 45 Q HN 0.339 nan 8.270 nan 0.000 0.539 46 A N 0.423 123.324 122.820 0.136 0.000 2.251 46 A HA 0.054 4.373 4.320 -0.001 0.000 0.209 46 A C -0.134 177.325 177.584 -0.208 0.000 1.187 46 A CA 0.474 52.533 52.037 0.037 0.000 0.823 46 A CB 0.224 19.227 19.000 0.005 0.000 0.846 46 A HN 0.636 nan 8.150 nan 0.000 0.486 47 D N -2.119 118.264 120.400 -0.028 0.000 2.615 47 D HA 0.460 5.100 4.640 -0.001 0.000 0.267 47 D C -0.990 175.577 176.300 0.446 0.000 1.236 47 D CA -0.524 53.391 54.000 -0.143 0.000 0.839 47 D CB 0.803 41.665 40.800 0.102 0.000 1.380 47 D HN 0.142 nan 8.370 nan 0.000 0.433 48 W N 0.864 122.406 121.300 0.403 0.000 2.260 48 W HA 0.665 5.324 4.660 -0.001 0.000 0.366 48 W C 0.789 177.620 176.519 0.520 0.000 1.315 48 W CA -0.558 57.071 57.345 0.473 0.000 1.458 48 W CB -0.722 28.988 29.460 0.416 0.000 1.255 48 W HN 0.725 nan 8.180 nan 0.000 0.671 49 G N -1.298 107.879 108.800 0.629 0.000 2.380 49 G HA2 0.281 4.240 3.960 -0.001 0.000 0.197 49 G HA3 0.281 4.240 3.960 -0.001 0.000 0.197 49 G C 1.030 176.216 174.900 0.477 0.000 1.001 49 G CA 0.783 46.237 45.100 0.589 0.000 0.668 49 G HN 2.107 nan 8.290 nan 0.000 0.483 50 G N 0.209 109.227 108.800 0.364 0.000 2.536 50 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.280 50 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.280 50 G C 1.034 176.109 174.900 0.292 0.000 1.152 50 G CA 1.238 46.522 45.100 0.306 0.000 0.970 50 G HN 0.982 nan 8.290 nan 0.000 0.549 51 Q N -0.172 119.783 119.800 0.258 0.000 2.135 51 Q HA -0.128 4.212 4.340 -0.001 0.000 0.204 51 Q C 2.518 178.410 176.000 -0.181 0.000 0.981 51 Q CA 2.648 58.435 55.803 -0.027 0.000 0.856 51 Q CB -0.249 28.351 28.738 -0.230 0.000 0.902 51 Q HN 0.739 nan 8.270 nan 0.000 0.425 52 W N 1.200 122.535 121.300 0.059 0.000 2.611 52 W HA -0.052 4.608 4.660 -0.001 0.000 0.251 52 W C 0.787 176.987 176.519 -0.532 0.000 1.265 52 W CA -0.106 57.196 57.345 -0.072 0.000 1.295 52 W CB -0.317 29.225 29.460 0.137 0.000 1.129 52 W HN 0.037 nan 8.180 nan 0.000 0.630 53 N N 1.016 119.528 118.700 -0.312 0.000 2.439 53 N HA -0.033 4.707 4.740 -0.001 0.000 0.243 53 N C -0.935 174.387 175.510 -0.313 0.000 1.088 53 N CA -0.707 51.982 53.050 -0.602 0.000 0.940 53 N CB -0.163 38.216 38.487 -0.181 0.000 1.180 53 N HN 0.071 nan 8.380 nan 0.000 0.505 54 Y N 2.928 122.970 120.300 -0.430 0.000 2.411 54 Y HA 0.305 4.854 4.550 -0.001 0.000 0.333 54 Y C 0.252 176.061 175.900 -0.153 0.000 1.186 54 Y CA 0.361 58.323 58.100 -0.230 0.000 1.381 54 Y CB 0.714 39.072 38.460 -0.170 0.000 1.273 54 Y HN 0.383 nan 8.280 nan 0.000 0.546 55 T N 7.080 121.033 114.554 -1.000 0.000 2.893 55 T HA 0.189 4.539 4.350 -0.001 0.000 0.293 55 T C 0.366 174.478 174.700 -0.981 0.000 1.027 55 T CA -0.595 61.027 62.100 -0.797 0.000 0.988 55 T CB 0.363 68.910 68.868 -0.534 0.000 1.043 55 T HN 0.871 nan 8.240 nan 0.000 0.461 56 W N 3.931 124.952 121.300 -0.466 0.000 2.770 56 W HA 0.221 4.880 4.660 -0.001 0.000 0.256 56 W C 0.335 176.734 176.519 -0.200 0.000 1.291 56 W CA -0.582 56.609 57.345 -0.257 0.000 1.396 56 W CB -0.439 28.990 29.460 -0.052 0.000 1.114 56 W HN 0.423 nan 8.180 nan 0.000 0.637 57 R N 1.464 121.402 120.500 -0.936 0.000 2.694 57 R HA 0.282 4.621 4.340 -0.001 0.000 0.268 57 R C -0.386 175.676 176.300 -0.396 0.000 1.061 57 R CA 0.686 56.252 56.100 -0.890 0.000 1.133 57 R CB 0.800 30.502 30.300 -0.997 0.000 1.020 57 R HN -0.251 nan 8.270 nan 0.000 0.475 58 T N 0.247 114.654 114.554 -0.245 0.000 2.952 58 T HA 0.515 4.865 4.350 -0.001 0.000 0.305 58 T C 0.284 174.952 174.700 -0.053 0.000 1.064 58 T CA 0.462 62.493 62.100 -0.113 0.000 1.008 58 T CB 1.736 70.589 68.868 -0.025 0.000 1.078 58 T HN 0.841 nan 8.240 nan 0.000 0.459 59 G N 3.242 112.051 108.800 0.015 0.000 3.226 59 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.270 59 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.270 59 G C -1.223 173.697 174.900 0.034 0.000 1.592 59 G CA -0.302 44.827 45.100 0.048 0.000 1.055 59 G HN 0.727 nan 8.290 nan 0.000 0.582 60 L N 3.076 124.296 121.223 -0.005 0.000 2.322 60 L HA 0.572 4.912 4.340 -0.001 0.000 0.281 60 L C 0.621 177.448 176.870 -0.073 0.000 1.014 60 L CA -0.399 54.430 54.840 -0.018 0.000 0.815 60 L CB 1.210 43.263 42.059 -0.010 0.000 1.247 60 L HN 0.878 nan 8.230 nan 0.000 0.421 61 D N 2.407 122.755 120.400 -0.087 0.000 2.314 61 D HA -0.051 4.588 4.640 -0.001 0.000 0.252 61 D C 0.919 177.139 176.300 -0.133 0.000 1.295 61 D CA 0.107 54.020 54.000 -0.146 0.000 0.995 61 D CB 0.398 41.124 40.800 -0.124 0.000 1.125 61 D HN 0.637 nan 8.370 nan 0.000 0.537 62 E N -0.245 119.871 120.200 -0.141 0.000 2.358 62 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 62 E C 0.502 177.027 176.600 -0.126 0.000 1.010 62 E CA 0.737 57.076 56.400 -0.101 0.000 0.856 62 E CB -0.678 28.985 29.700 -0.060 0.000 0.795 62 E HN 0.588 nan 8.360 nan 0.000 0.504 63 N N 0.094 118.664 118.700 -0.217 0.000 2.336 63 N HA 0.149 4.889 4.740 -0.001 0.000 0.189 63 N C 0.884 176.226 175.510 -0.281 0.000 1.113 63 N CA 0.442 53.255 53.050 -0.394 0.000 0.858 63 N CB 0.892 38.794 38.487 -0.976 0.000 0.970 63 N HN 0.370 nan 8.380 nan 0.000 0.471 64 G N 0.312 109.023 108.800 -0.149 0.000 2.176 64 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.232 64 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.232 64 G C -0.181 174.702 174.900 -0.029 0.000 0.986 64 G CA -0.326 44.735 45.100 -0.065 0.000 0.643 64 G HN 0.178 nan 8.290 nan 0.000 0.522 65 E N 1.196 121.370 120.200 -0.043 0.000 2.373 65 E HA 0.367 4.717 4.350 -0.001 0.000 0.263 65 E C -2.352 174.268 176.600 0.034 0.000 1.073 65 E CA -1.986 54.431 56.400 0.028 0.000 0.894 65 E CB 0.280 30.013 29.700 0.055 0.000 1.008 65 E HN 0.116 nan 8.360 nan 0.000 0.420 66 P HA -0.066 nan 4.420 nan 0.000 0.264 66 P C -0.298 177.062 177.300 0.100 0.000 1.183 66 P CA 0.209 63.359 63.100 0.083 0.000 0.763 66 P CB 0.393 32.157 31.700 0.107 0.000 0.807 67 V N 3.607 123.578 119.914 0.094 0.000 2.673 67 V HA -0.088 4.032 4.120 -0.001 0.000 0.303 67 V C 1.670 177.884 176.094 0.201 0.000 1.046 67 V CA 0.804 63.153 62.300 0.081 0.000 1.126 67 V CB 0.358 32.176 31.823 -0.009 0.000 0.934 67 V HN 0.705 nan 8.190 nan 0.000 0.487 68 H N 2.784 121.892 119.070 0.063 0.000 2.361 68 H HA 0.134 4.689 4.556 -0.001 0.000 0.308 68 H C 1.666 177.062 175.328 0.113 0.000 1.053 68 H CA 1.269 57.381 56.048 0.106 0.000 1.377 68 H CB 0.259 30.061 29.762 0.067 0.000 1.434 68 H HN 0.641 nan 8.280 nan 0.000 0.548 69 S N -0.340 115.359 115.700 -0.002 0.000 2.533 69 S HA 0.043 4.513 4.470 -0.001 0.000 0.282 69 S C 0.910 175.382 174.600 -0.213 0.000 1.304 69 S CA 0.140 58.270 58.200 -0.117 0.000 1.063 69 S CB 0.623 63.740 63.200 -0.138 0.000 0.881 69 S HN 0.472 nan 8.310 nan 0.000 0.493 70 S N 4.329 119.939 115.700 -0.149 0.000 2.556 70 S HA 0.259 4.728 4.470 -0.001 0.000 0.216 70 S C 0.603 175.210 174.600 0.012 0.000 0.970 70 S CA -0.156 58.015 58.200 -0.049 0.000 0.912 70 S CB -0.080 63.210 63.200 0.150 0.000 0.790 70 S HN 0.697 nan 8.310 nan 0.000 0.504 71 M N 1.964 121.497 119.600 -0.110 0.000 2.240 71 M HA 0.272 4.752 4.480 -0.001 0.000 0.333 71 M C -0.426 175.893 176.300 0.033 0.000 1.110 71 M CA 0.028 55.220 55.300 -0.180 0.000 1.173 71 M CB 0.430 32.871 32.600 -0.264 0.000 1.458 71 M HN 0.301 nan 8.290 nan 0.000 0.458 72 Y N -1.457 118.964 120.300 0.200 0.000 2.634 72 Y HA 0.671 5.221 4.550 -0.001 0.000 0.340 72 Y C -0.408 175.495 175.900 0.004 0.000 1.058 72 Y CA -1.766 56.443 58.100 0.181 0.000 1.081 72 Y CB 0.530 39.073 38.460 0.138 0.000 1.295 72 Y HN 0.398 nan 8.280 nan 0.000 0.487 73 R N 0.824 121.259 120.500 -0.110 0.000 2.679 73 R HA -0.000 4.339 4.340 -0.001 0.000 0.268 73 R C -0.898 175.173 176.300 -0.381 0.000 1.044 73 R CA 0.357 56.056 56.100 -0.669 0.000 1.105 73 R CB -0.573 28.931 30.300 -1.327 0.000 0.989 73 R HN 1.068 nan 8.270 nan 0.000 0.447 74 Y N -2.940 117.453 120.300 0.155 0.000 4.936 74 Y HA -0.261 4.288 4.550 -0.001 0.000 0.266 74 Y C 0.478 176.729 175.900 0.586 0.000 0.909 74 Y CA -0.023 58.293 58.100 0.360 0.000 1.828 74 Y CB -2.322 36.257 38.460 0.198 0.000 1.283 74 Y HN 0.599 nan 8.280 nan 0.000 0.511 75 L N 0.919 122.460 121.223 0.531 0.000 2.453 75 L HA 0.293 4.632 4.340 -0.001 0.000 0.272 75 L C -0.060 177.245 176.870 0.725 0.000 1.182 75 L CA 0.190 55.308 54.840 0.464 0.000 0.858 75 L CB 0.293 42.283 42.059 -0.115 0.000 1.120 75 L HN 0.170 nan 8.230 nan 0.000 0.474 76 W N 2.680 124.173 121.300 0.322 0.000 2.929 76 W HA 0.436 5.096 4.660 -0.001 0.000 0.345 76 W C 0.127 176.825 176.519 0.298 0.000 1.151 76 W CA -1.036 56.476 57.345 0.278 0.000 1.111 76 W CB 0.989 30.622 29.460 0.289 0.000 1.449 76 W HN 0.524 nan 8.180 nan 0.000 0.572 77 S N 1.216 117.213 115.700 0.496 0.000 2.554 77 S HA -0.062 4.408 4.470 -0.001 0.000 0.290 77 S C 1.057 175.931 174.600 0.458 0.000 1.309 77 S CA 0.680 59.112 58.200 0.386 0.000 1.047 77 S CB 0.445 63.748 63.200 0.171 0.000 0.828 77 S HN 0.576 nan 8.310 nan 0.000 0.509 78 K N 2.688 123.272 120.400 0.306 0.000 2.354 78 K HA 0.363 4.683 4.320 -0.001 0.000 0.194 78 K C 0.762 177.595 176.600 0.389 0.000 1.045 78 K CA 0.140 56.667 56.287 0.400 0.000 1.026 78 K CB 0.159 32.628 32.500 -0.052 0.000 0.866 78 K HN 0.529 nan 8.250 nan 0.000 0.530 79 G N 1.369 110.114 108.800 -0.092 0.000 2.730 79 G HA2 0.456 4.415 3.960 -0.001 0.000 0.289 79 G HA3 0.456 4.415 3.960 -0.001 0.000 0.289 79 G C -3.041 171.391 174.900 -0.780 0.000 1.341 79 G CA -2.100 42.546 45.100 -0.757 0.000 0.932 79 G HN -0.172 nan 8.290 nan 0.000 0.481 80 P HA 0.035 nan 4.420 nan 0.000 0.260 80 P C 0.809 177.649 177.300 -0.767 0.000 1.172 80 P CA 0.068 62.528 63.100 -1.066 0.000 0.760 80 P CB 0.767 31.725 31.700 -1.237 0.000 0.773 81 K N 3.110 123.124 120.400 -0.643 0.000 2.281 81 K HA -0.219 4.101 4.320 -0.001 0.000 0.203 81 K C 0.912 177.271 176.600 -0.401 0.000 1.046 81 K CA 1.608 57.590 56.287 -0.509 0.000 0.938 81 K CB -0.258 31.842 32.500 -0.667 0.000 0.737 81 K HN 0.138 nan 8.250 nan 0.000 0.458 82 E N 0.600 120.542 120.200 -0.430 0.000 2.265 82 E HA -0.093 4.257 4.350 -0.001 0.000 0.196 82 E C 1.522 177.932 176.600 -0.316 0.000 0.996 82 E CA 1.024 57.251 56.400 -0.288 0.000 0.832 82 E CB -0.261 29.293 29.700 -0.243 0.000 0.756 82 E HN 0.393 nan 8.360 nan 0.000 0.491 83 C N -0.029 118.967 119.300 -0.505 0.000 2.539 83 C HA 0.153 4.612 4.460 -0.001 0.000 0.268 83 C C 1.798 176.555 174.990 -0.390 0.000 1.395 83 C CA -0.038 58.615 59.018 -0.608 0.000 1.757 83 C CB -0.785 26.297 27.740 -1.096 0.000 1.851 83 C HN 0.474 nan 8.230 nan 0.000 0.545 84 L N -0.899 120.123 121.223 -0.335 0.000 3.069 84 L HA 0.437 4.777 4.340 -0.001 0.000 0.271 84 L C 0.290 177.028 176.870 -0.220 0.000 1.201 84 L CA 0.100 54.752 54.840 -0.313 0.000 1.015 84 L CB -0.471 41.245 42.059 -0.572 0.000 1.371 84 L HN 0.139 nan 8.230 nan 0.000 0.574 85 E N 1.351 121.455 120.200 -0.159 0.000 2.392 85 E HA 0.166 4.516 4.350 -0.001 0.000 0.264 85 E C -0.854 175.620 176.600 -0.209 0.000 1.024 85 E CA -0.561 55.726 56.400 -0.188 0.000 0.903 85 E CB 0.648 30.328 29.700 -0.032 0.000 0.963 85 E HN 0.249 nan 8.360 nan 0.000 0.432 86 F N 1.832 121.789 119.950 0.012 0.000 2.484 86 F HA 0.154 4.681 4.527 -0.001 0.000 0.360 86 F C 1.228 176.957 175.800 -0.118 0.000 1.101 86 F CA -0.132 57.852 58.000 -0.025 0.000 1.251 86 F CB 0.744 39.741 39.000 -0.005 0.000 1.132 86 F HN 0.590 nan 8.300 nan 0.000 0.570 87 A N 1.743 124.564 122.820 0.002 0.000 2.168 87 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 87 A C 1.566 179.043 177.584 -0.178 0.000 1.152 87 A CA 1.346 53.263 52.037 -0.199 0.000 0.716 87 A CB -0.660 18.114 19.000 -0.376 0.000 0.794 87 A HN 0.756 nan 8.150 nan 0.000 0.465 88 D N -3.545 116.792 120.400 -0.105 0.000 2.433 88 D HA 0.079 4.719 4.640 -0.001 0.000 0.211 88 D C -0.433 175.945 176.300 0.130 0.000 1.114 88 D CA -0.135 53.837 54.000 -0.046 0.000 0.837 88 D CB -0.089 40.659 40.800 -0.086 0.000 0.984 88 D HN 0.296 nan 8.370 nan 0.000 0.505 89 Y N 1.837 122.148 120.300 0.018 0.000 2.441 89 Y HA 0.238 4.787 4.550 -0.001 0.000 0.345 89 Y C -0.411 175.562 175.900 0.121 0.000 1.129 89 Y CA -0.895 57.232 58.100 0.045 0.000 1.333 89 Y CB 0.540 38.983 38.460 -0.028 0.000 1.104 89 Y HN -0.088 nan 8.280 nan 0.000 0.551 90 T N -0.432 114.045 114.554 -0.129 0.000 2.788 90 T HA 0.171 4.521 4.350 -0.001 0.000 0.287 90 T C 0.986 175.614 174.700 -0.121 0.000 1.007 90 T CA -0.197 61.852 62.100 -0.084 0.000 1.005 90 T CB 0.672 69.525 68.868 -0.024 0.000 1.012 90 T HN 0.378 nan 8.240 nan 0.000 0.530 91 F N 0.538 120.498 119.950 0.017 0.000 2.234 91 F HA 0.029 4.556 4.527 -0.001 0.000 0.299 91 F C 2.193 178.084 175.800 0.151 0.000 1.087 91 F CA 1.090 59.121 58.000 0.052 0.000 1.340 91 F CB -0.578 38.389 39.000 -0.056 0.000 1.031 91 F HN 0.548 nan 8.300 nan 0.000 0.500 92 D N 0.039 120.576 120.400 0.230 0.000 2.084 92 D HA -0.217 4.423 4.640 -0.001 0.000 0.194 92 D C 2.177 178.516 176.300 0.065 0.000 0.990 92 D CA 1.471 55.555 54.000 0.141 0.000 0.826 92 D CB -0.552 40.294 40.800 0.076 0.000 0.971 92 D HN 0.366 nan 8.370 nan 0.000 0.453 93 E N -0.532 119.640 120.200 -0.047 0.000 2.085 93 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 93 E C 2.010 178.496 176.600 -0.191 0.000 0.994 93 E CA 1.255 57.566 56.400 -0.149 0.000 0.801 93 E CB -0.042 29.488 29.700 -0.283 0.000 0.743 93 E HN 0.375 nan 8.360 nan 0.000 0.453 94 H N -1.479 117.387 119.070 -0.340 0.000 2.363 94 H HA -0.039 4.516 4.556 -0.001 0.000 0.301 94 H C 1.227 176.404 175.328 -0.251 0.000 1.074 94 H CA 1.912 57.754 56.048 -0.344 0.000 1.354 94 H CB -0.020 29.535 29.762 -0.346 0.000 1.397 94 H HN 0.174 nan 8.280 nan 0.000 0.516 95 F N -0.877 119.099 119.950 0.043 0.000 2.714 95 F HA 0.266 4.793 4.527 -0.001 0.000 0.294 95 F C 2.112 177.908 175.800 -0.006 0.000 1.120 95 F CA 0.719 58.733 58.000 0.024 0.000 1.398 95 F CB 0.370 39.463 39.000 0.155 0.000 1.120 95 F HN 0.391 nan 8.300 nan 0.000 0.589 96 G N 1.234 110.129 108.800 0.159 0.000 2.168 96 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.263 96 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.263 96 G C 0.220 175.177 174.900 0.095 0.000 0.977 96 G CA 0.814 45.967 45.100 0.088 0.000 0.659 96 G HN 0.554 nan 8.290 nan 0.000 0.533 97 K N -1.771 118.708 120.400 0.132 0.000 2.607 97 K HA 0.675 4.994 4.320 -0.001 0.000 0.287 97 K C -3.477 173.160 176.600 0.061 0.000 0.996 97 K CA -2.037 54.295 56.287 0.075 0.000 0.876 97 K CB 1.019 33.551 32.500 0.054 0.000 1.496 97 K HN -0.038 nan 8.250 nan 0.000 0.415 98 P HA 0.271 nan 4.420 nan 0.000 0.271 98 P C -0.810 176.441 177.300 -0.081 0.000 1.218 98 P CA -0.408 62.678 63.100 -0.023 0.000 0.780 98 P CB 0.412 32.099 31.700 -0.023 0.000 0.901 99 I N -1.941 118.540 120.570 -0.148 0.000 3.174 99 I HA 0.840 5.010 4.170 -0.001 0.000 0.313 99 I C -0.498 175.516 176.117 -0.171 0.000 1.155 99 I CA -1.699 59.481 61.300 -0.201 0.000 0.977 99 I CB 1.922 39.723 38.000 -0.333 0.000 1.248 99 I HN 0.250 nan 8.210 nan 0.000 0.453 100 A N 2.016 124.760 122.820 -0.128 0.000 2.387 100 A HA 0.365 4.684 4.320 -0.001 0.000 0.251 100 A C 0.978 178.530 177.584 -0.053 0.000 1.113 100 A CA 0.191 52.203 52.037 -0.040 0.000 0.794 100 A CB 0.103 19.109 19.000 0.009 0.000 1.069 100 A HN 0.821 nan 8.150 nan 0.000 0.506 101 S N -1.446 114.274 115.700 0.034 0.000 2.528 101 S HA 0.115 4.585 4.470 -0.001 0.000 0.219 101 S C -0.623 173.818 174.600 -0.266 0.000 0.985 101 S CA 0.781 58.920 58.200 -0.101 0.000 0.914 101 S CB -0.247 63.000 63.200 0.077 0.000 0.776 101 S HN 0.527 nan 8.310 nan 0.000 0.526 102 Y N 1.515 121.841 120.300 0.044 0.000 2.787 102 Y HA 0.401 4.951 4.550 -0.001 0.000 0.352 102 Y C -2.861 173.008 175.900 -0.051 0.000 1.027 102 Y CA -2.869 55.275 58.100 0.074 0.000 1.219 102 Y CB 0.611 39.215 38.460 0.240 0.000 1.110 102 Y HN 0.045 nan 8.280 nan 0.000 0.614 103 P HA 0.204 nan 4.420 nan 0.000 0.274 103 P C -2.544 174.375 177.300 -0.636 0.000 1.231 103 P CA -1.567 61.087 63.100 -0.745 0.000 0.790 103 P CB 0.665 32.036 31.700 -0.548 0.000 0.951 104 P HA 0.134 nan 4.420 nan 0.000 0.273 104 P C 1.210 178.476 177.300 -0.057 0.000 1.250 104 P CA -0.267 62.469 63.100 -0.606 0.000 0.793 104 P CB 0.470 31.738 31.700 -0.718 0.000 1.011 105 R N 1.218 121.826 120.500 0.180 0.000 2.112 105 R HA -0.248 4.092 4.340 -0.001 0.000 0.242 105 R C 1.872 178.416 176.300 0.406 0.000 1.137 105 R CA 2.091 58.434 56.100 0.406 0.000 0.944 105 R CB -0.577 29.879 30.300 0.260 0.000 0.857 105 R HN 0.538 nan 8.270 nan 0.000 0.435 106 E N -0.362 120.003 120.200 0.276 0.000 2.204 106 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 106 E C 1.825 178.645 176.600 0.366 0.000 0.990 106 E CA 1.155 57.788 56.400 0.388 0.000 0.821 106 E CB 0.216 30.090 29.700 0.289 0.000 0.750 106 E HN 0.231 nan 8.360 nan 0.000 0.477 107 V N 0.813 120.848 119.914 0.201 0.000 2.488 107 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 107 V C 2.256 178.542 176.094 0.320 0.000 1.046 107 V CA 1.007 63.437 62.300 0.217 0.000 1.053 107 V CB -0.212 31.555 31.823 -0.094 0.000 0.679 107 V HN 0.319 nan 8.190 nan 0.000 0.458 108 L N -1.564 119.793 121.223 0.224 0.000 2.109 108 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 108 L C 2.342 179.307 176.870 0.158 0.000 1.086 108 L CA 1.578 56.513 54.840 0.158 0.000 0.760 108 L CB -0.479 41.508 42.059 -0.120 0.000 0.910 108 L HN 0.517 nan 8.230 nan 0.000 0.437 109 W N 1.840 123.180 121.300 0.067 0.000 2.317 109 W HA -0.302 4.358 4.660 -0.001 0.000 0.318 109 W C 2.175 178.720 176.519 0.044 0.000 1.227 109 W CA 2.019 59.421 57.345 0.095 0.000 1.269 109 W CB -0.616 28.999 29.460 0.259 0.000 1.155 109 W HN 0.234 nan 8.180 nan 0.000 0.484 110 D N -1.951 118.503 120.400 0.090 0.000 2.158 110 D HA -0.310 4.329 4.640 -0.001 0.000 0.197 110 D C 2.105 178.281 176.300 -0.208 0.000 0.995 110 D CA 1.858 55.816 54.000 -0.070 0.000 0.846 110 D CB -0.577 40.331 40.800 0.179 0.000 0.941 110 D HN 0.232 nan 8.370 nan 0.000 0.456 111 Y N 1.072 121.175 120.300 -0.328 0.000 2.242 111 Y HA -0.080 4.470 4.550 -0.001 0.000 0.291 111 Y C 1.876 177.500 175.900 -0.460 0.000 1.137 111 Y CA 1.557 59.237 58.100 -0.700 0.000 1.181 111 Y CB -0.375 37.937 38.460 -0.246 0.000 0.989 111 Y HN 0.186 nan 8.280 nan 0.000 0.527 112 I N -2.215 118.102 120.570 -0.422 0.000 2.716 112 I HA -0.057 4.113 4.170 -0.001 0.000 0.259 112 I C 2.021 177.770 176.117 -0.614 0.000 1.172 112 I CA 1.076 62.081 61.300 -0.490 0.000 1.478 112 I CB -0.458 37.277 38.000 -0.442 0.000 1.104 112 I HN -0.036 nan 8.210 nan 0.000 0.439 113 K N 1.881 121.917 120.400 -0.606 0.000 2.062 113 K HA 0.013 4.333 4.320 -0.001 0.000 0.205 113 K C 2.281 178.554 176.600 -0.546 0.000 1.051 113 K CA 1.308 57.162 56.287 -0.723 0.000 0.941 113 K CB -0.480 31.672 32.500 -0.580 0.000 0.719 113 K HN 0.527 nan 8.250 nan 0.000 0.440 114 G N 1.831 110.379 108.800 -0.421 0.000 2.556 114 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.220 114 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.220 114 G C 1.502 176.061 174.900 -0.568 0.000 1.156 114 G CA 1.258 46.220 45.100 -0.230 0.000 0.766 114 G HN 0.282 nan 8.290 nan 0.000 0.583 115 R N 0.126 120.016 120.500 -1.017 0.000 2.075 115 R HA -0.032 4.307 4.340 -0.001 0.000 0.232 115 R C 2.779 178.631 176.300 -0.747 0.000 1.126 115 R CA 1.785 57.071 56.100 -1.356 0.000 0.963 115 R CB -0.272 29.208 30.300 -1.366 0.000 0.858 115 R HN 0.417 nan 8.270 nan 0.000 0.435 116 V N -2.189 117.339 119.914 -0.644 0.000 2.951 116 V HA 0.006 4.126 4.120 -0.001 0.000 0.255 116 V C 1.535 177.541 176.094 -0.147 0.000 1.088 116 V CA 1.260 63.299 62.300 -0.435 0.000 1.109 116 V CB -0.265 31.156 31.823 -0.671 0.000 0.724 116 V HN 0.239 nan 8.190 nan 0.000 0.471 117 E N 0.914 121.030 120.200 -0.141 0.000 2.072 117 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 117 E C 2.225 178.818 176.600 -0.012 0.000 0.985 117 E CA 1.398 57.828 56.400 0.051 0.000 0.801 117 E CB -0.168 29.559 29.700 0.045 0.000 0.750 117 E HN 0.655 nan 8.360 nan 0.000 0.452 118 K N 0.606 120.947 120.400 -0.098 0.000 2.097 118 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 118 K C 1.993 178.558 176.600 -0.059 0.000 1.050 118 K CA 1.110 57.356 56.287 -0.067 0.000 0.938 118 K CB -0.034 32.416 32.500 -0.084 0.000 0.718 118 K HN 0.078 nan 8.250 nan 0.000 0.442 119 A N 0.445 123.207 122.820 -0.096 0.000 2.066 119 A HA 0.091 4.411 4.320 -0.001 0.000 0.218 119 A C 1.394 178.976 177.584 -0.003 0.000 1.157 119 A CA 1.150 53.154 52.037 -0.056 0.000 0.670 119 A CB -0.594 18.352 19.000 -0.089 0.000 0.804 119 A HN 0.567 nan 8.150 nan 0.000 0.453 120 G N -0.912 107.896 108.800 0.015 0.000 2.221 120 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.265 120 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.265 120 G C 0.787 175.689 174.900 0.003 0.000 1.041 120 G CA 0.927 46.036 45.100 0.014 0.000 0.807 120 G HN 1.569 nan 8.290 nan 0.000 0.502 121 V N -2.311 117.664 119.914 0.102 0.000 3.623 121 V HA 0.337 4.457 4.120 -0.001 0.000 0.271 121 V C 2.169 178.351 176.094 0.147 0.000 1.248 121 V CA 1.503 63.901 62.300 0.163 0.000 1.156 121 V CB -0.117 31.876 31.823 0.283 0.000 0.870 121 V HN 0.435 nan 8.190 nan 0.000 0.453 122 R N 2.315 122.881 120.500 0.109 0.000 2.152 122 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 122 R C 2.239 178.460 176.300 -0.131 0.000 1.117 122 R CA 1.710 57.771 56.100 -0.066 0.000 0.981 122 R CB -0.098 30.023 30.300 -0.299 0.000 0.870 122 R HN 0.806 nan 8.270 nan 0.000 0.451 123 K N -1.121 119.142 120.400 -0.229 0.000 2.442 123 K HA -0.141 4.179 4.320 -0.001 0.000 0.198 123 K C 0.651 177.052 176.600 -0.333 0.000 1.042 123 K CA 1.128 57.234 56.287 -0.301 0.000 0.958 123 K CB -0.086 32.180 32.500 -0.391 0.000 0.766 123 K HN 0.217 nan 8.250 nan 0.000 0.474 124 Y N 1.519 121.761 120.300 -0.096 0.000 2.546 124 Y HA 0.264 4.814 4.550 -0.001 0.000 0.287 124 Y C 0.759 176.523 175.900 -0.226 0.000 1.158 124 Y CA -0.399 57.614 58.100 -0.146 0.000 1.307 124 Y CB 0.101 38.478 38.460 -0.138 0.000 1.036 124 Y HN -0.044 nan 8.280 nan 0.000 0.532 125 I N 0.923 121.413 120.570 -0.134 0.000 2.392 125 I HA 0.299 4.469 4.170 -0.001 0.000 0.295 125 I C -0.045 175.858 176.117 -0.357 0.000 0.985 125 I CA -0.752 60.330 61.300 -0.363 0.000 1.221 125 I CB 1.438 39.037 38.000 -0.669 0.000 1.366 125 I HN -0.171 nan 8.210 nan 0.000 0.467 126 R N 5.598 125.878 120.500 -0.368 0.000 2.233 126 R HA 0.411 4.751 4.340 -0.001 0.000 0.334 126 R C -0.986 175.226 176.300 -0.147 0.000 1.037 126 R CA -0.497 55.508 56.100 -0.158 0.000 0.920 126 R CB 0.639 30.923 30.300 -0.026 0.000 1.137 126 R HN 0.355 nan 8.270 nan 0.000 0.492 127 F N 1.409 121.363 119.950 0.006 0.000 2.403 127 F HA 0.061 4.588 4.527 -0.000 0.000 0.320 127 F C 1.768 177.605 175.800 0.061 0.000 1.176 127 F CA 0.024 58.035 58.000 0.018 0.000 1.206 127 F CB 0.423 39.406 39.000 -0.028 0.000 1.235 127 F HN 0.605 nan 8.300 nan 0.000 0.565 128 N N 0.208 119.087 118.700 0.298 0.000 2.725 128 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 128 N C -0.987 174.643 175.510 0.200 0.000 1.103 128 N CA 0.600 53.788 53.050 0.230 0.000 0.707 128 N CB -0.589 38.021 38.487 0.205 0.000 1.043 128 N HN 0.562 nan 8.380 nan 0.000 0.553 129 T N 0.371 115.013 114.554 0.148 0.000 2.809 129 T HA 0.617 4.967 4.350 -0.001 0.000 0.284 129 T C -0.327 174.374 174.700 0.001 0.000 0.992 129 T CA -0.138 61.996 62.100 0.056 0.000 0.957 129 T CB 1.686 70.641 68.868 0.146 0.000 0.942 129 T HN 0.340 nan 8.240 nan 0.000 0.439 130 A N 3.261 126.030 122.820 -0.086 0.000 2.292 130 A HA 0.726 5.045 4.320 -0.001 0.000 0.319 130 A C 0.059 177.510 177.584 -0.222 0.000 1.206 130 A CA -0.588 51.404 52.037 -0.076 0.000 0.835 130 A CB 0.628 19.662 19.000 0.056 0.000 1.164 130 A HN 0.688 nan 8.150 nan 0.000 0.505 131 V N 4.220 123.960 119.914 -0.290 0.000 2.572 131 V HA 0.133 4.253 4.120 -0.001 0.000 0.291 131 V C 1.172 177.144 176.094 -0.203 0.000 1.039 131 V CA 0.101 62.142 62.300 -0.433 0.000 1.055 131 V CB 0.674 32.066 31.823 -0.718 0.000 0.969 131 V HN 1.031 nan 8.190 nan 0.000 0.482 132 R N 1.697 122.118 120.500 -0.131 0.000 2.164 132 R HA 0.220 4.560 4.340 -0.001 0.000 0.198 132 R C 0.044 176.465 176.300 0.201 0.000 1.028 132 R CA 0.305 56.428 56.100 0.038 0.000 1.083 132 R CB 0.330 30.623 30.300 -0.011 0.000 1.026 132 R HN 0.747 nan 8.270 nan 0.000 0.514 133 H N -0.461 118.620 119.070 0.019 0.000 2.954 133 H HA 0.415 4.971 4.556 -0.001 0.000 0.361 133 H C -1.650 173.722 175.328 0.073 0.000 1.122 133 H CA -0.796 55.301 56.048 0.083 0.000 1.217 133 H CB 1.631 31.418 29.762 0.041 0.000 1.776 133 H HN -0.256 nan 8.280 nan 0.000 0.533 134 V N 4.580 124.543 119.914 0.082 0.000 2.487 134 V HA 0.427 4.547 4.120 -0.001 0.000 0.298 134 V C -0.140 175.875 176.094 -0.131 0.000 1.028 134 V CA -0.703 61.605 62.300 0.013 0.000 0.860 134 V CB 1.704 33.622 31.823 0.158 0.000 0.991 134 V HN 0.738 nan 8.190 nan 0.000 0.427 135 E N 2.671 122.831 120.200 -0.067 0.000 2.288 135 E HA 0.535 4.884 4.350 -0.001 0.000 0.268 135 E C -1.728 174.984 176.600 0.186 0.000 0.885 135 E CA -0.742 55.634 56.400 -0.040 0.000 0.767 135 E CB 2.961 32.550 29.700 -0.185 0.000 1.220 135 E HN 0.534 nan 8.360 nan 0.000 0.427 136 F N 3.033 122.953 119.950 -0.049 0.000 2.415 136 F HA 0.344 4.871 4.527 -0.000 0.000 0.348 136 F C -0.564 175.122 175.800 -0.191 0.000 1.119 136 F CA -0.890 56.960 58.000 -0.250 0.000 1.069 136 F CB 0.780 39.587 39.000 -0.321 0.000 1.124 136 F HN 0.283 nan 8.300 nan 0.000 0.472 137 N N 6.370 124.599 118.700 -0.786 0.000 2.426 137 N HA 0.092 4.832 4.740 -0.001 0.000 0.275 137 N C 0.538 175.523 175.510 -0.875 0.000 1.019 137 N CA -0.415 52.276 53.050 -0.599 0.000 0.941 137 N CB 1.660 39.930 38.487 -0.362 0.000 1.123 137 N HN 0.653 nan 8.380 nan 0.000 0.486 138 E N 1.474 121.362 120.200 -0.520 0.000 2.106 138 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 138 E C 0.939 177.377 176.600 -0.269 0.000 0.984 138 E CA 1.241 57.424 56.400 -0.361 0.000 0.806 138 E CB 0.100 29.720 29.700 -0.133 0.000 0.750 138 E HN 0.664 nan 8.360 nan 0.000 0.458 139 D N 0.258 120.525 120.400 -0.222 0.000 2.117 139 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 139 D C 1.802 178.000 176.300 -0.170 0.000 0.982 139 D CA 1.612 55.518 54.000 -0.156 0.000 0.828 139 D CB -0.566 40.163 40.800 -0.119 0.000 0.967 139 D HN 0.104 nan 8.370 nan 0.000 0.464 140 S N -1.446 114.117 115.700 -0.228 0.000 2.524 140 S HA -0.004 4.466 4.470 -0.001 0.000 0.216 140 S C 0.624 175.088 174.600 -0.228 0.000 0.987 140 S CA -0.182 57.901 58.200 -0.195 0.000 0.909 140 S CB -0.086 63.011 63.200 -0.172 0.000 0.781 140 S HN 0.122 nan 8.310 nan 0.000 0.521 141 Q N 1.505 121.080 119.800 -0.375 0.000 2.468 141 Q HA -0.133 4.207 4.340 -0.001 0.000 0.289 141 Q C -0.217 175.615 176.000 -0.279 0.000 1.299 141 Q CA 1.353 56.943 55.803 -0.355 0.000 0.838 141 Q CB -2.777 25.913 28.738 -0.080 0.000 1.195 141 Q HN 0.926 nan 8.270 nan 0.000 0.456 142 T N -3.530 110.746 114.554 -0.464 0.000 2.901 142 T HA 0.816 5.166 4.350 -0.001 0.000 0.293 142 T C -0.258 174.279 174.700 -0.272 0.000 1.084 142 T CA -0.822 61.154 62.100 -0.207 0.000 1.008 142 T CB 1.478 70.284 68.868 -0.103 0.000 1.170 142 T HN 0.086 nan 8.240 nan 0.000 0.509 143 F N 0.595 120.660 119.950 0.191 0.000 2.422 143 F HA 0.565 5.092 4.527 -0.000 0.000 0.333 143 F C 0.817 176.718 175.800 0.168 0.000 1.095 143 F CA -0.697 57.438 58.000 0.225 0.000 1.038 143 F CB 2.032 41.201 39.000 0.282 0.000 1.156 143 F HN 0.526 nan 8.300 nan 0.000 0.483 144 T N 3.000 117.716 114.554 0.270 0.000 2.788 144 T HA 0.454 4.803 4.350 -0.001 0.000 0.296 144 T C -0.510 174.288 174.700 0.163 0.000 1.009 144 T CA -0.538 61.672 62.100 0.182 0.000 0.949 144 T CB 0.911 69.814 68.868 0.059 0.000 0.946 144 T HN 0.227 nan 8.240 nan 0.000 0.453 145 V N 4.493 124.539 119.914 0.220 0.000 2.370 145 V HA 0.404 4.523 4.120 -0.001 0.000 0.279 145 V C 0.437 176.496 176.094 -0.057 0.000 1.029 145 V CA -0.545 61.780 62.300 0.043 0.000 0.870 145 V CB 1.429 33.233 31.823 -0.032 0.000 0.984 145 V HN 0.912 nan 8.190 nan 0.000 0.451 146 T N 5.177 119.656 114.554 -0.124 0.000 2.794 146 T HA 0.664 5.014 4.350 -0.001 0.000 0.280 146 T C -0.294 174.204 174.700 -0.336 0.000 0.987 146 T CA -0.414 61.583 62.100 -0.173 0.000 0.993 146 T CB 1.511 70.358 68.868 -0.035 0.000 0.939 146 T HN 0.713 nan 8.240 nan 0.000 0.449 147 V N 1.559 121.153 119.914 -0.533 0.000 3.040 147 V HA 0.714 4.833 4.120 -0.001 0.000 0.312 147 V C -1.006 174.771 176.094 -0.527 0.000 1.115 147 V CA -1.253 60.680 62.300 -0.611 0.000 0.998 147 V CB 2.099 33.372 31.823 -0.916 0.000 1.042 147 V HN 0.838 nan 8.190 nan 0.000 0.433 148 Q N 1.654 121.211 119.800 -0.405 0.000 2.325 148 Q HA 0.392 4.731 4.340 -0.001 0.000 0.262 148 Q C -1.220 174.529 176.000 -0.418 0.000 0.968 148 Q CA -0.476 55.094 55.803 -0.389 0.000 0.877 148 Q CB 1.608 30.106 28.738 -0.400 0.000 1.253 148 Q HN 0.950 nan 8.270 nan 0.000 0.448 149 D N 2.160 122.421 120.400 -0.232 0.000 2.313 149 D HA 0.071 4.711 4.640 -0.001 0.000 0.239 149 D C 0.206 176.443 176.300 -0.104 0.000 1.142 149 D CA -0.030 53.923 54.000 -0.078 0.000 0.847 149 D CB 0.762 41.660 40.800 0.164 0.000 1.082 149 D HN 0.662 nan 8.370 nan 0.000 0.480 150 H N 2.284 121.395 119.070 0.068 0.000 2.551 150 H HA 0.031 4.586 4.556 -0.001 0.000 0.266 150 H C 1.289 176.652 175.328 0.059 0.000 0.964 150 H CA 0.592 56.673 56.048 0.055 0.000 1.180 150 H CB 0.437 30.226 29.762 0.045 0.000 1.408 150 H HN 0.405 nan 8.280 nan 0.000 0.563 151 T N 0.029 114.681 114.554 0.164 0.000 2.777 151 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 151 T C 2.036 176.792 174.700 0.093 0.000 1.040 151 T CA 1.966 64.136 62.100 0.117 0.000 1.141 151 T CB -0.144 68.786 68.868 0.103 0.000 0.868 151 T HN 0.538 nan 8.240 nan 0.000 0.444 152 T N -1.393 113.214 114.554 0.088 0.000 3.040 152 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 152 T C 0.498 175.240 174.700 0.070 0.000 1.058 152 T CA 0.336 62.478 62.100 0.071 0.000 0.988 152 T CB -0.131 68.776 68.868 0.066 0.000 0.993 152 T HN 0.186 nan 8.240 nan 0.000 0.519 153 D N 2.117 122.564 120.400 0.079 0.000 2.708 153 D HA -0.138 4.502 4.640 -0.001 0.000 0.236 153 D C -0.110 176.218 176.300 0.048 0.000 1.146 153 D CA 1.285 55.327 54.000 0.070 0.000 0.662 153 D CB -1.400 39.448 40.800 0.081 0.000 1.059 153 D HN 0.808 nan 8.370 nan 0.000 0.428 154 T N -2.057 112.527 114.554 0.051 0.000 2.908 154 T HA 0.751 5.100 4.350 -0.001 0.000 0.290 154 T C 0.512 175.244 174.700 0.054 0.000 1.034 154 T CA -1.029 61.115 62.100 0.073 0.000 1.010 154 T CB 1.888 70.827 68.868 0.119 0.000 1.068 154 T HN 0.156 nan 8.240 nan 0.000 0.481 155 I N 2.971 123.567 120.570 0.044 0.000 2.404 155 I HA 0.570 4.739 4.170 -0.001 0.000 0.293 155 I C -0.884 175.274 176.117 0.068 0.000 0.992 155 I CA -1.161 60.119 61.300 -0.033 0.000 1.149 155 I CB 1.287 39.263 38.000 -0.041 0.000 1.315 155 I HN 0.863 nan 8.210 nan 0.000 0.446 156 Y N 3.192 123.475 120.300 -0.028 0.000 2.655 156 Y HA 0.804 5.353 4.550 -0.001 0.000 0.336 156 Y C -0.864 175.033 175.900 -0.005 0.000 1.154 156 Y CA -1.111 56.985 58.100 -0.007 0.000 1.055 156 Y CB 1.075 39.539 38.460 0.008 0.000 1.295 156 Y HN 0.478 nan 8.280 nan 0.000 0.465 157 S N 0.477 116.320 115.700 0.239 0.000 2.671 157 S HA 1.012 5.481 4.470 -0.001 0.000 0.299 157 S C -0.939 173.820 174.600 0.266 0.000 1.116 157 S CA -0.506 57.788 58.200 0.156 0.000 0.912 157 S CB 1.852 65.106 63.200 0.090 0.000 1.130 157 S HN 1.382 nan 8.310 nan 0.000 0.501 158 A N 0.136 123.104 122.820 0.247 0.000 2.587 158 A HA 0.893 5.213 4.320 -0.001 0.000 0.293 158 A C -0.970 176.655 177.584 0.068 0.000 1.087 158 A CA -0.687 51.443 52.037 0.155 0.000 0.692 158 A CB 1.105 20.258 19.000 0.255 0.000 1.291 158 A HN 1.417 nan 8.150 nan 0.000 0.407 159 A N 0.556 123.252 122.820 -0.206 0.000 2.305 159 A HA 0.858 5.178 4.320 -0.001 0.000 0.322 159 A C -1.084 176.242 177.584 -0.431 0.000 1.187 159 A CA -0.212 51.745 52.037 -0.133 0.000 0.825 159 A CB 0.092 19.032 19.000 -0.100 0.000 1.164 159 A HN 0.813 nan 8.150 nan 0.000 0.498 160 F N 0.109 120.150 119.950 0.151 0.000 2.588 160 F HA 0.356 4.883 4.527 -0.001 0.000 0.314 160 F C 0.760 176.691 175.800 0.219 0.000 1.069 160 F CA -0.633 57.467 58.000 0.167 0.000 0.931 160 F CB 2.277 41.379 39.000 0.169 0.000 1.260 160 F HN 0.657 nan 8.300 nan 0.000 0.465 161 D N 0.486 121.076 120.400 0.318 0.000 2.271 161 D HA -0.018 4.622 4.640 -0.001 0.000 0.206 161 D C -0.566 175.701 176.300 -0.056 0.000 0.967 161 D CA 1.469 55.525 54.000 0.094 0.000 0.867 161 D CB 0.398 41.196 40.800 -0.003 0.000 0.960 161 D HN 0.296 nan 8.370 nan 0.000 0.509 162 Y N -0.785 119.757 120.300 0.402 0.000 2.562 162 Y HA 0.405 4.955 4.550 -0.001 0.000 0.345 162 Y C -0.432 175.416 175.900 -0.086 0.000 1.045 162 Y CA -1.016 57.247 58.100 0.272 0.000 1.028 162 Y CB 2.192 40.809 38.460 0.262 0.000 1.297 162 Y HN -0.432 nan 8.280 nan 0.000 0.463 163 V N 2.642 122.391 119.914 -0.275 0.000 2.577 163 V HA 0.532 4.652 4.120 -0.001 0.000 0.303 163 V C -1.147 174.556 176.094 -0.652 0.000 1.042 163 V CA -0.903 61.032 62.300 -0.609 0.000 0.872 163 V CB 1.922 33.144 31.823 -1.001 0.000 0.998 163 V HN 0.520 nan 8.190 nan 0.000 0.423 164 V N 3.445 123.076 119.914 -0.471 0.000 2.357 164 V HA 0.324 4.444 4.120 -0.001 0.000 0.284 164 V C 0.058 175.873 176.094 -0.466 0.000 1.018 164 V CA -0.524 61.532 62.300 -0.406 0.000 0.841 164 V CB 1.525 33.214 31.823 -0.223 0.000 0.991 164 V HN 1.005 nan 8.190 nan 0.000 0.437 165 C N 6.149 125.099 119.300 -0.583 0.000 2.303 165 C HA 0.516 4.975 4.460 -0.001 0.000 0.341 165 C C 0.818 175.756 174.990 -0.087 0.000 1.244 165 C CA -0.201 58.599 59.018 -0.364 0.000 1.765 165 C CB -1.115 26.307 27.740 -0.529 0.000 2.379 165 C HN 1.003 nan 8.230 nan 0.000 0.530 166 C N 4.758 124.042 119.300 -0.026 0.000 2.955 166 C HA 0.229 4.689 4.460 -0.001 0.000 0.229 166 C C 1.685 176.712 174.990 0.063 0.000 1.842 166 C CA -0.168 58.857 59.018 0.012 0.000 1.539 166 C CB -1.589 26.122 27.740 -0.048 0.000 2.869 166 C HN 0.991 nan 8.230 nan 0.000 0.503 167 T N -2.317 112.351 114.554 0.190 0.000 3.069 167 T HA 0.478 4.828 4.350 -0.001 0.000 0.252 167 T C 0.957 175.805 174.700 0.247 0.000 1.053 167 T CA 0.789 63.017 62.100 0.213 0.000 0.964 167 T CB 0.356 69.439 68.868 0.359 0.000 1.005 167 T HN 1.192 nan 8.240 nan 0.000 0.532 168 G N 2.074 111.003 108.800 0.216 0.000 2.746 168 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.685 168 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.685 168 G C -0.206 174.684 174.900 -0.018 0.000 1.350 168 G CA -0.055 45.101 45.100 0.093 0.000 0.837 168 G HN 1.106 nan 8.290 nan 0.000 0.564 169 H N -2.783 116.028 119.070 -0.431 0.000 3.007 169 H HA 0.595 5.150 4.556 -0.001 0.000 0.251 169 H C 0.180 175.101 175.328 -0.678 0.000 1.188 169 H CA -0.388 55.231 56.048 -0.715 0.000 1.017 169 H CB 0.210 29.216 29.762 -1.260 0.000 1.805 169 H HN 0.389 nan 8.280 nan 0.000 0.659 170 F N 0.787 120.443 119.950 -0.490 0.000 2.879 170 F HA 0.457 4.984 4.527 -0.000 0.000 0.354 170 F C 0.671 175.790 175.800 -1.134 0.000 1.291 170 F CA -0.472 57.009 58.000 -0.865 0.000 1.238 170 F CB 1.130 39.684 39.000 -0.742 0.000 1.005 170 F HN 0.203 nan 8.300 nan 0.000 0.508 171 S N -1.588 113.832 115.700 -0.468 0.000 2.628 171 S HA 0.094 4.564 4.470 -0.001 0.000 0.246 171 S C 0.645 175.090 174.600 -0.258 0.000 1.062 171 S CA 0.068 58.045 58.200 -0.371 0.000 1.028 171 S CB 0.683 63.615 63.200 -0.446 0.000 0.985 171 S HN 0.120 nan 8.310 nan 0.000 0.551 172 T N 4.862 119.379 114.554 -0.062 0.000 2.770 172 T HA 0.414 4.764 4.350 -0.001 0.000 0.297 172 T C -2.903 171.803 174.700 0.010 0.000 0.997 172 T CA -1.569 60.465 62.100 -0.110 0.000 0.949 172 T CB 1.379 70.169 68.868 -0.130 0.000 0.941 172 T HN -0.041 nan 8.240 nan 0.000 0.457 173 P HA 0.046 nan 4.420 nan 0.000 0.269 173 P C -1.035 176.092 177.300 -0.289 0.000 1.209 173 P CA -0.413 62.329 63.100 -0.597 0.000 0.776 173 P CB 0.265 31.373 31.700 -0.985 0.000 0.876 174 Y N 3.831 123.940 120.300 -0.319 0.000 2.404 174 Y HA 0.399 4.948 4.550 -0.001 0.000 0.344 174 Y C -0.892 174.979 175.900 -0.048 0.000 0.970 174 Y CA -0.743 57.288 58.100 -0.115 0.000 1.180 174 Y CB 0.435 38.892 38.460 -0.005 0.000 1.138 174 Y HN 0.027 nan 8.280 nan 0.000 0.510 175 V N 9.516 129.136 119.914 -0.490 0.000 2.284 175 V HA 0.345 4.464 4.120 -0.001 0.000 0.274 175 V C -2.060 173.781 176.094 -0.421 0.000 1.023 175 V CA -1.506 60.598 62.300 -0.327 0.000 0.808 175 V CB 0.553 32.297 31.823 -0.132 0.000 1.035 175 V HN 0.719 nan 8.190 nan 0.000 0.445 176 P HA 0.373 nan 4.420 nan 0.000 0.277 176 P C -0.471 176.751 177.300 -0.129 0.000 1.240 176 P CA -0.386 62.498 63.100 -0.361 0.000 0.798 176 P CB 1.621 33.105 31.700 -0.360 0.000 0.979 177 E N 0.835 120.905 120.200 -0.217 0.000 2.277 177 E HA 0.419 4.769 4.350 -0.001 0.000 0.274 177 E C -1.109 175.130 176.600 -0.602 0.000 1.022 177 E CA -0.486 55.800 56.400 -0.190 0.000 0.853 177 E CB 0.498 30.115 29.700 -0.138 0.000 1.086 177 E HN 0.273 nan 8.360 nan 0.000 0.397 178 F N 1.166 120.596 119.950 -0.866 0.000 2.561 178 F HA 0.221 4.748 4.527 -0.001 0.000 0.321 178 F C 0.492 175.843 175.800 -0.748 0.000 1.065 178 F CA -0.877 56.615 58.000 -0.847 0.000 0.934 178 F CB 1.528 39.899 39.000 -1.047 0.000 1.215 178 F HN 0.376 nan 8.300 nan 0.000 0.471 179 E N 0.874 120.911 120.200 -0.272 0.000 2.480 179 E HA 0.239 4.588 4.350 -0.001 0.000 0.258 179 E C 0.865 177.384 176.600 -0.135 0.000 0.984 179 E CA 1.177 57.469 56.400 -0.180 0.000 0.930 179 E CB 0.335 29.963 29.700 -0.119 0.000 0.936 179 E HN 0.913 nan 8.360 nan 0.000 0.466 180 G N 4.596 113.369 108.800 -0.045 0.000 2.157 180 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.248 180 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.248 180 G C 0.522 175.560 174.900 0.229 0.000 0.979 180 G CA 0.147 45.290 45.100 0.070 0.000 0.650 180 G HN 0.574 nan 8.290 nan 0.000 0.529 181 F N 1.967 121.948 119.950 0.052 0.000 2.192 181 F HA -0.056 4.471 4.527 -0.001 0.000 0.301 181 F C 2.620 178.477 175.800 0.096 0.000 1.079 181 F CA 1.553 59.587 58.000 0.058 0.000 1.303 181 F CB -0.265 38.757 39.000 0.037 0.000 1.024 181 F HN 0.594 nan 8.300 nan 0.000 0.494 182 E N 1.465 121.823 120.200 0.263 0.000 2.478 182 E HA -0.189 4.161 4.350 -0.001 0.000 0.198 182 E C 1.193 177.879 176.600 0.143 0.000 1.046 182 E CA 1.013 57.513 56.400 0.166 0.000 0.870 182 E CB -0.463 29.303 29.700 0.110 0.000 0.818 182 E HN 0.575 nan 8.360 nan 0.000 0.527 183 K N -0.631 119.877 120.400 0.181 0.000 2.481 183 K HA 0.128 4.448 4.320 -0.001 0.000 0.210 183 K C 0.305 177.015 176.600 0.185 0.000 1.161 183 K CA -0.675 55.699 56.287 0.145 0.000 1.023 183 K CB -0.292 32.273 32.500 0.108 0.000 0.971 183 K HN -0.057 nan 8.250 nan 0.000 0.577 184 F N 2.409 122.409 119.950 0.084 0.000 2.595 184 F HA 0.201 4.727 4.527 -0.001 0.000 0.359 184 F C 1.290 177.103 175.800 0.022 0.000 1.147 184 F CA 1.134 59.167 58.000 0.056 0.000 1.341 184 F CB 1.207 40.241 39.000 0.057 0.000 1.104 184 F HN 0.155 nan 8.300 nan 0.000 0.603 185 G N 3.260 111.618 108.800 -0.737 0.000 3.062 185 G HA2 0.308 4.267 3.960 -0.001 0.000 0.228 185 G HA3 0.308 4.267 3.960 -0.001 0.000 0.228 185 G C 0.567 175.145 174.900 -0.536 0.000 1.094 185 G CA 0.327 45.150 45.100 -0.462 0.000 0.782 185 G HN 1.035 nan 8.290 nan 0.000 0.541 186 G N -0.265 107.880 108.800 -1.091 0.000 2.510 186 G HA2 0.458 4.417 3.960 -0.001 0.000 0.280 186 G HA3 0.458 4.417 3.960 -0.001 0.000 0.280 186 G C -0.348 174.607 174.900 0.092 0.000 1.386 186 G CA -0.837 44.033 45.100 -0.383 0.000 1.047 186 G HN 0.261 nan 8.290 nan 0.000 0.527 187 R N -0.726 119.911 120.500 0.228 0.000 2.349 187 R HA 0.446 4.786 4.340 -0.001 0.000 0.299 187 R C -0.497 175.897 176.300 0.156 0.000 1.027 187 R CA -0.369 55.842 56.100 0.183 0.000 0.958 187 R CB 0.495 30.910 30.300 0.192 0.000 1.047 187 R HN 0.363 nan 8.270 nan 0.000 0.468 188 I N 6.551 127.134 120.570 0.022 0.000 2.404 188 I HA 0.380 4.550 4.170 -0.001 0.000 0.293 188 I C -0.439 175.629 176.117 -0.082 0.000 0.992 188 I CA -0.949 60.251 61.300 -0.167 0.000 1.149 188 I CB 1.496 39.241 38.000 -0.424 0.000 1.315 188 I HN 0.527 nan 8.210 nan 0.000 0.446 189 L N 2.794 123.968 121.223 -0.082 0.000 2.479 189 L HA 0.631 4.970 4.340 -0.001 0.000 0.255 189 L C -0.950 175.929 176.870 0.015 0.000 1.026 189 L CA -0.844 54.007 54.840 0.018 0.000 0.842 189 L CB 2.175 44.294 42.059 0.100 0.000 1.444 189 L HN 0.514 nan 8.230 nan 0.000 0.409 190 H N 0.701 119.774 119.070 0.005 0.000 2.508 190 H HA 0.523 5.078 4.556 -0.001 0.000 0.344 190 H C 0.681 176.037 175.328 0.046 0.000 1.192 190 H CA 0.168 56.212 56.048 -0.006 0.000 1.290 190 H CB 2.480 32.246 29.762 0.007 0.000 1.571 190 H HN 0.962 nan 8.280 nan 0.000 0.555 191 A N 2.347 124.898 122.820 -0.449 0.000 2.032 191 A HA -0.262 4.058 4.320 -0.001 0.000 0.221 191 A C 1.996 179.756 177.584 0.293 0.000 1.165 191 A CA 2.009 53.969 52.037 -0.129 0.000 0.645 191 A CB -1.019 17.826 19.000 -0.259 0.000 0.807 191 A HN 0.916 nan 8.150 nan 0.000 0.453 192 H N 0.391 119.751 119.070 0.483 0.000 2.422 192 H HA -0.097 4.459 4.556 -0.001 0.000 0.298 192 H C 0.534 176.032 175.328 0.283 0.000 1.098 192 H CA 1.860 58.185 56.048 0.462 0.000 1.315 192 H CB 0.055 30.099 29.762 0.469 0.000 1.382 192 H HN 0.445 nan 8.280 nan 0.000 0.523 193 D N -0.574 119.967 120.400 0.235 0.000 2.342 193 D HA -0.025 4.615 4.640 -0.001 0.000 0.221 193 D C -0.360 176.059 176.300 0.199 0.000 1.101 193 D CA -0.114 53.964 54.000 0.130 0.000 0.837 193 D CB -0.369 40.528 40.800 0.161 0.000 0.938 193 D HN 0.249 nan 8.370 nan 0.000 0.508 194 F N 2.260 122.264 119.950 0.090 0.000 2.438 194 F HA 0.201 4.727 4.527 -0.001 0.000 0.356 194 F C 1.058 176.957 175.800 0.165 0.000 1.099 194 F CA -0.219 57.848 58.000 0.111 0.000 1.185 194 F CB 0.755 39.758 39.000 0.005 0.000 1.115 194 F HN -0.342 nan 8.300 nan 0.000 0.526 195 R N 2.245 122.508 120.500 -0.396 0.000 2.171 195 R HA 0.158 4.498 4.340 -0.001 0.000 0.171 195 R C -0.557 175.477 176.300 -0.442 0.000 1.662 195 R CA 0.023 55.982 56.100 -0.236 0.000 1.323 195 R CB -0.605 29.665 30.300 -0.050 0.000 1.180 195 R HN 0.504 nan 8.270 nan 0.000 0.474 196 D N 1.025 121.187 120.400 -0.398 0.000 2.274 196 D HA 0.306 4.946 4.640 -0.001 0.000 0.239 196 D C 0.574 176.689 176.300 -0.308 0.000 1.104 196 D CA -0.045 53.745 54.000 -0.351 0.000 0.840 196 D CB 1.983 42.668 40.800 -0.191 0.000 1.100 196 D HN 0.241 nan 8.370 nan 0.000 0.477 197 A N 4.329 127.083 122.820 -0.110 0.000 2.024 197 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 197 A C 2.151 179.840 177.584 0.175 0.000 1.164 197 A CA 0.907 53.081 52.037 0.228 0.000 0.643 197 A CB -0.326 18.877 19.000 0.339 0.000 0.806 197 A HN 0.729 nan 8.150 nan 0.000 0.451 198 L N -0.610 120.648 121.223 0.058 0.000 2.549 198 L HA -0.111 4.229 4.340 -0.001 0.000 0.229 198 L C 2.355 179.178 176.870 -0.078 0.000 1.158 198 L CA 1.038 55.902 54.840 0.041 0.000 0.842 198 L CB -0.333 41.757 42.059 0.052 0.000 0.952 198 L HN 0.583 nan 8.230 nan 0.000 0.452 199 E N 0.553 120.600 120.200 -0.255 0.000 2.274 199 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 199 E C 0.806 177.035 176.600 -0.617 0.000 0.996 199 E CA 0.887 56.981 56.400 -0.510 0.000 0.840 199 E CB 0.220 29.454 29.700 -0.777 0.000 0.772 199 E HN 0.464 nan 8.360 nan 0.000 0.491 200 F N 0.877 120.867 119.950 0.066 0.000 2.708 200 F HA 0.304 4.830 4.527 -0.001 0.000 0.300 200 F C 0.501 176.327 175.800 0.044 0.000 1.118 200 F CA -0.369 57.666 58.000 0.058 0.000 1.307 200 F CB 0.277 39.324 39.000 0.078 0.000 0.986 200 F HN -0.291 nan 8.300 nan 0.000 0.522 201 K N 1.469 121.943 120.400 0.123 0.000 2.368 201 K HA 0.004 4.323 4.320 -0.001 0.000 0.282 201 K C 0.062 176.702 176.600 0.067 0.000 1.035 201 K CA 0.480 56.820 56.287 0.088 0.000 0.973 201 K CB 0.274 32.803 32.500 0.048 0.000 0.957 201 K HN 0.209 nan 8.250 nan 0.000 0.474 202 D N 1.745 122.180 120.400 0.058 0.000 3.041 202 D HA -0.164 4.476 4.640 -0.001 0.000 0.220 202 D C -0.817 175.514 176.300 0.051 0.000 1.157 202 D CA 1.248 55.273 54.000 0.042 0.000 0.876 202 D CB -0.612 40.203 40.800 0.025 0.000 1.107 202 D HN 0.526 nan 8.370 nan 0.000 0.422 203 K N -0.732 119.715 120.400 0.078 0.000 2.350 203 K HA 0.584 4.904 4.320 -0.001 0.000 0.241 203 K C -0.284 176.347 176.600 0.052 0.000 0.994 203 K CA -0.564 55.774 56.287 0.085 0.000 0.839 203 K CB 1.605 34.198 32.500 0.155 0.000 1.244 203 K HN -0.203 nan 8.250 nan 0.000 0.443 204 T N 1.163 115.737 114.554 0.034 0.000 2.749 204 T HA 0.376 4.726 4.350 -0.001 0.000 0.287 204 T C -0.752 173.924 174.700 -0.040 0.000 0.970 204 T CA -0.665 61.429 62.100 -0.010 0.000 0.980 204 T CB 0.798 69.665 68.868 -0.002 0.000 0.924 204 T HN 0.119 nan 8.240 nan 0.000 0.456 205 V N 4.620 124.454 119.914 -0.134 0.000 2.487 205 V HA 0.459 4.579 4.120 -0.001 0.000 0.298 205 V C -0.548 175.377 176.094 -0.281 0.000 1.028 205 V CA -0.964 61.190 62.300 -0.243 0.000 0.860 205 V CB 1.726 33.319 31.823 -0.383 0.000 0.991 205 V HN 0.703 nan 8.190 nan 0.000 0.427 206 L N 7.027 128.098 121.223 -0.253 0.000 2.272 206 L HA 0.647 4.987 4.340 -0.001 0.000 0.289 206 L C -0.809 175.879 176.870 -0.304 0.000 1.032 206 L CA 0.121 54.822 54.840 -0.232 0.000 0.810 206 L CB 1.050 43.023 42.059 -0.144 0.000 1.205 206 L HN 0.558 nan 8.230 nan 0.000 0.422 207 L N 6.298 127.335 121.223 -0.311 0.000 2.298 207 L HA 0.506 4.845 4.340 -0.001 0.000 0.284 207 L C -0.548 176.201 176.870 -0.202 0.000 1.013 207 L CA -0.757 53.896 54.840 -0.312 0.000 0.824 207 L CB 1.655 43.490 42.059 -0.372 0.000 1.221 207 L HN 0.285 nan 8.230 nan 0.000 0.418 208 V N 3.064 122.863 119.914 -0.191 0.000 2.368 208 V HA 0.857 4.976 4.120 -0.001 0.000 0.266 208 V C 0.710 176.772 176.094 -0.052 0.000 1.045 208 V CA -0.029 62.198 62.300 -0.121 0.000 0.899 208 V CB 0.316 32.037 31.823 -0.169 0.000 1.006 208 V HN 0.989 nan 8.190 nan 0.000 0.470 209 G N 3.750 112.562 108.800 0.020 0.000 2.326 209 G HA2 0.308 4.268 3.960 -0.001 0.000 0.413 209 G HA3 0.308 4.268 3.960 -0.001 0.000 0.413 209 G C -0.403 174.557 174.900 0.099 0.000 1.444 209 G CA -0.184 44.956 45.100 0.066 0.000 1.002 209 G HN 1.262 nan 8.290 nan 0.000 0.649 210 S N -1.141 114.637 115.700 0.131 0.000 2.825 210 S HA 0.726 5.196 4.470 -0.001 0.000 0.242 210 S C 0.120 174.809 174.600 0.149 0.000 0.980 210 S CA 0.740 59.031 58.200 0.152 0.000 1.107 210 S CB 0.665 63.968 63.200 0.173 0.000 1.172 210 S HN 1.468 nan 8.310 nan 0.000 0.483 211 S N -0.326 115.456 115.700 0.137 0.000 2.921 211 S HA 0.547 5.017 4.470 -0.001 0.000 0.315 211 S C 0.556 175.262 174.600 0.176 0.000 1.087 211 S CA -0.555 57.742 58.200 0.162 0.000 0.877 211 S CB 0.372 63.666 63.200 0.157 0.000 1.340 211 S HN 0.413 nan 8.310 nan 0.000 0.622 212 Y N 1.530 121.879 120.300 0.081 0.000 2.151 212 Y HA -0.139 4.411 4.550 -0.001 0.000 0.284 212 Y C 2.524 178.484 175.900 0.100 0.000 1.166 212 Y CA 2.580 60.734 58.100 0.090 0.000 1.163 212 Y CB -0.567 37.927 38.460 0.057 0.000 0.974 212 Y HN 0.534 nan 8.280 nan 0.000 0.511 213 S N 0.149 115.803 115.700 -0.078 0.000 2.359 213 S HA -0.279 4.191 4.470 -0.001 0.000 0.224 213 S C 2.229 176.692 174.600 -0.229 0.000 1.035 213 S CA 1.202 59.298 58.200 -0.173 0.000 1.018 213 S CB -0.846 62.314 63.200 -0.066 0.000 0.876 213 S HN 0.678 nan 8.310 nan 0.000 0.448 214 A N 1.498 124.240 122.820 -0.130 0.000 1.865 214 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 214 A C 1.947 179.509 177.584 -0.035 0.000 1.191 214 A CA 1.792 53.763 52.037 -0.110 0.000 0.623 214 A CB -0.774 18.211 19.000 -0.024 0.000 0.826 214 A HN 0.610 nan 8.150 nan 0.000 0.444 215 E N -0.635 119.600 120.200 0.059 0.000 2.033 215 E HA -0.269 4.081 4.350 -0.001 0.000 0.199 215 E C 1.773 178.447 176.600 0.122 0.000 1.011 215 E CA 1.621 58.138 56.400 0.196 0.000 0.815 215 E CB -0.271 29.542 29.700 0.189 0.000 0.755 215 E HN 0.667 nan 8.360 nan 0.000 0.451 216 D N -0.008 120.304 120.400 -0.147 0.000 2.162 216 D HA -0.011 4.628 4.640 -0.001 0.000 0.203 216 D C 1.851 178.100 176.300 -0.086 0.000 0.967 216 D CA 0.558 54.496 54.000 -0.102 0.000 0.840 216 D CB 0.141 40.740 40.800 -0.335 0.000 0.972 216 D HN 0.066 nan 8.370 nan 0.000 0.482 217 I N -0.050 120.333 120.570 -0.310 0.000 2.439 217 I HA -0.058 4.112 4.170 -0.001 0.000 0.251 217 I C 2.362 178.213 176.117 -0.442 0.000 1.139 217 I CA 0.901 61.845 61.300 -0.593 0.000 1.438 217 I CB -0.518 36.919 38.000 -0.939 0.000 1.085 217 I HN 0.075 nan 8.210 nan 0.000 0.427 218 G N 0.718 109.313 108.800 -0.342 0.000 2.459 218 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 218 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 218 G C 1.754 176.583 174.900 -0.119 0.000 1.183 218 G CA 1.007 45.793 45.100 -0.524 0.000 0.776 218 G HN 0.364 nan 8.290 nan 0.000 0.552 219 S N 0.539 116.429 115.700 0.317 0.000 2.370 219 S HA -0.129 4.341 4.470 -0.001 0.000 0.226 219 S C 2.446 177.409 174.600 0.605 0.000 1.033 219 S CA 1.346 59.904 58.200 0.597 0.000 1.011 219 S CB -0.207 63.302 63.200 0.515 0.000 0.852 219 S HN 0.356 nan 8.310 nan 0.000 0.457 220 Q N 0.432 120.499 119.800 0.445 0.000 2.119 220 Q HA 0.004 4.344 4.340 -0.001 0.000 0.201 220 Q C 2.520 178.789 176.000 0.449 0.000 0.972 220 Q CA 0.850 56.968 55.803 0.524 0.000 0.847 220 Q CB -1.121 27.924 28.738 0.513 0.000 0.903 220 Q HN 0.538 nan 8.270 nan 0.000 0.433 221 C N 0.433 119.888 119.300 0.258 0.000 2.429 221 C HA -0.163 4.297 4.460 -0.001 0.000 0.277 221 C C 2.618 177.725 174.990 0.197 0.000 1.262 221 C CA 0.641 59.778 59.018 0.199 0.000 1.733 221 C CB -1.164 26.539 27.740 -0.062 0.000 2.010 221 C HN 0.555 nan 8.230 nan 0.000 0.483 222 Y N 2.305 122.641 120.300 0.060 0.000 2.070 222 Y HA -0.234 4.315 4.550 -0.001 0.000 0.280 222 Y C 2.501 178.454 175.900 0.088 0.000 1.148 222 Y CA 2.354 60.510 58.100 0.093 0.000 1.125 222 Y CB -0.712 37.881 38.460 0.222 0.000 0.975 222 Y HN 0.261 nan 8.280 nan 0.000 0.492 223 K N -1.216 119.111 120.400 -0.122 0.000 2.360 223 K HA -0.193 4.127 4.320 -0.001 0.000 0.201 223 K C 0.435 176.700 176.600 -0.558 0.000 1.046 223 K CA 1.457 57.463 56.287 -0.468 0.000 0.945 223 K CB -0.346 31.906 32.500 -0.413 0.000 0.750 223 K HN 0.489 nan 8.250 nan 0.000 0.464 224 Y N -0.464 119.722 120.300 -0.190 0.000 2.636 224 Y HA 0.264 4.814 4.550 -0.001 0.000 0.260 224 Y C 0.786 176.625 175.900 -0.103 0.000 1.177 224 Y CA 0.115 58.113 58.100 -0.169 0.000 1.209 224 Y CB 1.360 39.738 38.460 -0.136 0.000 1.166 224 Y HN 0.227 nan 8.280 nan 0.000 0.531 225 G N 0.339 109.108 108.800 -0.052 0.000 2.164 225 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.212 225 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.212 225 G C 0.218 175.137 174.900 0.032 0.000 1.031 225 G CA -0.204 44.870 45.100 -0.043 0.000 0.730 225 G HN 0.600 nan 8.290 nan 0.000 0.501 226 A N -0.026 122.836 122.820 0.071 0.000 2.498 226 A HA 0.586 4.906 4.320 -0.001 0.000 0.239 226 A C 1.497 179.115 177.584 0.056 0.000 1.068 226 A CA 1.288 53.374 52.037 0.081 0.000 0.766 226 A CB 0.452 19.490 19.000 0.063 0.000 1.003 226 A HN 0.638 nan 8.150 nan 0.000 0.497 227 K N 1.222 121.650 120.400 0.046 0.000 1.985 227 K HA -0.096 4.223 4.320 -0.001 0.000 0.210 227 K C 0.573 177.196 176.600 0.038 0.000 1.047 227 K CA 1.673 57.983 56.287 0.039 0.000 0.932 227 K CB -0.056 32.462 32.500 0.031 0.000 0.716 227 K HN 0.669 nan 8.250 nan 0.000 0.439 228 K N 0.214 120.617 120.400 0.005 0.000 2.502 228 K HA 0.351 4.671 4.320 -0.001 0.000 0.257 228 K C -1.659 174.874 176.600 -0.112 0.000 0.938 228 K CA -0.625 55.650 56.287 -0.021 0.000 0.819 228 K CB 1.475 33.965 32.500 -0.016 0.000 1.333 228 K HN 0.061 nan 8.250 nan 0.000 0.434 229 L N 5.276 126.386 121.223 -0.189 0.000 2.356 229 L HA 0.572 4.912 4.340 -0.001 0.000 0.277 229 L C -0.568 176.064 176.870 -0.397 0.000 0.996 229 L CA -0.924 53.652 54.840 -0.439 0.000 0.822 229 L CB 1.680 43.190 42.059 -0.915 0.000 1.256 229 L HN 0.488 nan 8.230 nan 0.000 0.413 230 I N 2.095 122.452 120.570 -0.355 0.000 2.474 230 I HA 0.504 4.674 4.170 -0.001 0.000 0.294 230 I C -0.072 175.881 176.117 -0.273 0.000 1.005 230 I CA -0.427 60.717 61.300 -0.259 0.000 1.113 230 I CB 2.152 40.027 38.000 -0.208 0.000 1.289 230 I HN 0.637 nan 8.210 nan 0.000 0.436 231 S N 5.349 120.957 115.700 -0.152 0.000 2.538 231 S HA 0.759 5.229 4.470 -0.001 0.000 0.288 231 S C -0.643 173.957 174.600 -0.001 0.000 1.108 231 S CA -0.667 57.482 58.200 -0.086 0.000 0.971 231 S CB 1.635 64.831 63.200 -0.006 0.000 1.041 231 S HN 0.870 nan 8.310 nan 0.000 0.483 232 C N 2.453 121.763 119.300 0.018 0.000 2.634 232 C HA 0.985 5.444 4.460 -0.001 0.000 0.313 232 C C -0.892 174.147 174.990 0.082 0.000 1.198 232 C CA -1.106 57.925 59.018 0.021 0.000 1.605 232 C CB -0.307 27.460 27.740 0.046 0.000 2.196 232 C HN 1.027 nan 8.230 nan 0.000 0.486 233 Y N 0.145 120.485 120.300 0.066 0.000 2.562 233 Y HA 0.757 5.307 4.550 -0.001 0.000 0.343 233 Y C 1.028 176.985 175.900 0.094 0.000 1.025 233 Y CA -1.275 56.870 58.100 0.076 0.000 1.082 233 Y CB 1.041 39.541 38.460 0.067 0.000 1.264 233 Y HN 0.889 nan 8.280 nan 0.000 0.478 234 R N 0.027 120.674 120.500 0.246 0.000 2.128 234 R HA 0.072 4.412 4.340 -0.001 0.000 0.211 234 R C 0.420 176.863 176.300 0.238 0.000 1.067 234 R CA 1.668 57.877 56.100 0.180 0.000 1.010 234 R CB 0.045 30.448 30.300 0.172 0.000 0.922 234 R HN 0.986 nan 8.270 nan 0.000 0.457 235 T N -0.531 114.206 114.554 0.304 0.000 3.111 235 T HA 0.458 4.808 4.350 -0.001 0.000 0.236 235 T C -0.100 174.739 174.700 0.231 0.000 0.984 235 T CA 0.460 62.696 62.100 0.227 0.000 1.195 235 T CB 0.737 69.686 68.868 0.135 0.000 0.929 235 T HN 0.306 nan 8.240 nan 0.000 0.431 236 A N 1.837 124.715 122.820 0.096 0.000 2.572 236 A HA 0.725 5.045 4.320 -0.001 0.000 0.295 236 A C -3.018 174.185 177.584 -0.636 0.000 1.072 236 A CA -1.677 50.211 52.037 -0.248 0.000 0.691 236 A CB 1.066 19.990 19.000 -0.128 0.000 1.291 236 A HN 0.045 nan 8.150 nan 0.000 0.404 237 P HA 0.216 nan 4.420 nan 0.000 0.274 237 P C 0.884 178.007 177.300 -0.296 0.000 1.231 237 P CA -0.229 62.388 63.100 -0.805 0.000 0.790 237 P CB 0.622 31.947 31.700 -0.625 0.000 0.951 238 M N 1.407 120.965 119.600 -0.071 0.000 2.106 238 M HA -0.147 4.333 4.480 -0.001 0.000 0.259 238 M C 1.531 177.679 176.300 -0.254 0.000 1.068 238 M CA 2.674 57.983 55.300 0.015 0.000 1.100 238 M CB -1.037 31.788 32.600 0.375 0.000 1.351 238 M HN 0.791 nan 8.290 nan 0.000 0.404 239 G N -1.618 107.050 108.800 -0.220 0.000 2.157 239 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.248 239 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.248 239 G C -0.254 174.303 174.900 -0.571 0.000 0.979 239 G CA -0.256 44.617 45.100 -0.378 0.000 0.650 239 G HN 0.382 nan 8.290 nan 0.000 0.529 240 Y N 0.208 120.177 120.300 -0.551 0.000 2.300 240 Y HA 0.524 5.074 4.550 -0.001 0.000 0.328 240 Y C 0.893 176.108 175.900 -1.141 0.000 1.270 240 Y CA -0.453 57.093 58.100 -0.923 0.000 1.352 240 Y CB 0.841 38.465 38.460 -1.393 0.000 1.286 240 Y HN 0.162 nan 8.280 nan 0.000 0.536 241 K N 2.550 122.544 120.400 -0.677 0.000 2.284 241 K HA 0.211 4.531 4.320 -0.001 0.000 0.287 241 K C -1.480 174.713 176.600 -0.678 0.000 1.081 241 K CA -0.186 55.765 56.287 -0.559 0.000 0.910 241 K CB 0.145 32.471 32.500 -0.290 0.000 1.088 241 K HN 0.514 nan 8.250 nan 0.000 0.478 242 W N 4.648 125.755 121.300 -0.321 0.000 2.253 242 W HA 0.303 4.963 4.660 -0.001 0.000 0.348 242 W C -1.527 174.827 176.519 -0.274 0.000 1.229 242 W CA -2.092 54.963 57.345 -0.484 0.000 1.335 242 W CB -0.072 28.881 29.460 -0.845 0.000 1.165 242 W HN 0.520 nan 8.180 nan 0.000 0.631 243 P HA -0.164 nan 4.420 nan 0.000 0.272 243 P C 0.911 178.273 177.300 0.103 0.000 1.243 243 P CA 0.111 63.207 63.100 -0.008 0.000 0.803 243 P CB 0.472 32.014 31.700 -0.263 0.000 0.974 244 E N 1.335 121.605 120.200 0.116 0.000 2.152 244 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 244 E C 0.488 177.172 176.600 0.140 0.000 0.983 244 E CA 1.141 57.610 56.400 0.115 0.000 0.818 244 E CB -0.327 29.434 29.700 0.101 0.000 0.758 244 E HN 0.415 nan 8.360 nan 0.000 0.467 245 N N -0.111 118.698 118.700 0.181 0.000 2.327 245 N HA -0.036 4.704 4.740 -0.001 0.000 0.231 245 N C -0.773 174.847 175.510 0.184 0.000 1.130 245 N CA -0.210 52.937 53.050 0.162 0.000 0.845 245 N CB -0.304 38.276 38.487 0.156 0.000 1.073 245 N HN 0.138 nan 8.380 nan 0.000 0.496 246 W N 2.698 123.981 121.300 -0.028 0.000 2.781 246 W HA 0.394 5.053 4.660 -0.001 0.000 0.333 246 W C -1.684 174.789 176.519 -0.076 0.000 1.047 246 W CA -1.151 56.130 57.345 -0.106 0.000 1.236 246 W CB 1.249 30.613 29.460 -0.159 0.000 1.394 246 W HN 0.096 nan 8.180 nan 0.000 0.466 247 D N 3.172 123.777 120.400 0.341 0.000 2.671 247 D HA 0.298 4.938 4.640 -0.001 0.000 0.232 247 D C -1.063 175.319 176.300 0.136 0.000 1.114 247 D CA -0.516 53.594 54.000 0.183 0.000 0.858 247 D CB 2.403 43.241 40.800 0.062 0.000 1.544 247 D HN 0.316 nan 8.370 nan 0.000 0.471 248 E N 0.856 121.125 120.200 0.114 0.000 2.197 248 E HA 0.378 4.728 4.350 -0.001 0.000 0.281 248 E C -0.171 176.490 176.600 0.101 0.000 0.995 248 E CA -0.524 55.958 56.400 0.136 0.000 0.808 248 E CB 1.840 31.679 29.700 0.232 0.000 1.093 248 E HN 0.345 nan 8.360 nan 0.000 0.394 249 R N 2.697 123.200 120.500 0.005 0.000 2.888 249 R HA 0.533 4.873 4.340 -0.001 0.000 0.264 249 R C -2.693 173.421 176.300 -0.310 0.000 1.045 249 R CA -2.390 53.650 56.100 -0.100 0.000 0.962 249 R CB 0.284 30.364 30.300 -0.367 0.000 1.210 249 R HN 0.215 nan 8.270 nan 0.000 0.479 250 P HA -0.074 nan 4.420 nan 0.000 0.271 250 P C -0.560 176.545 177.300 -0.324 0.000 1.238 250 P CA -0.182 62.508 63.100 -0.683 0.000 0.794 250 P CB 0.390 31.947 31.700 -0.238 0.000 0.959 251 N N 0.381 118.920 118.700 -0.269 0.000 2.374 251 N HA 0.015 4.755 4.740 -0.001 0.000 0.241 251 N C -0.547 175.010 175.510 0.078 0.000 1.262 251 N CA -0.035 52.986 53.050 -0.049 0.000 0.880 251 N CB -0.176 38.317 38.487 0.011 0.000 1.105 251 N HN 0.218 nan 8.380 nan 0.000 0.438 252 L N 3.039 124.261 121.223 -0.000 0.000 2.426 252 L HA 0.144 4.484 4.340 -0.001 0.000 0.271 252 L C 1.058 177.888 176.870 -0.066 0.000 1.169 252 L CA 0.215 54.894 54.840 -0.268 0.000 0.836 252 L CB 0.808 42.514 42.059 -0.588 0.000 1.112 252 L HN 0.503 nan 8.230 nan 0.000 0.465 253 V N 2.153 122.001 119.914 -0.111 0.000 3.219 253 V HA 0.466 4.585 4.120 -0.001 0.000 0.240 253 V C 0.501 176.590 176.094 -0.008 0.000 1.222 253 V CA 0.501 62.809 62.300 0.013 0.000 1.181 253 V CB -0.257 31.564 31.823 -0.003 0.000 0.941 253 V HN 1.021 nan 8.190 nan 0.000 0.471 254 R N -0.932 119.528 120.500 -0.067 0.000 2.762 254 R HA 0.772 5.111 4.340 -0.001 0.000 0.271 254 R C -2.467 173.847 176.300 0.023 0.000 1.038 254 R CA -0.285 55.785 56.100 -0.049 0.000 0.906 254 R CB 2.165 32.421 30.300 -0.073 0.000 1.259 254 R HN 0.037 nan 8.270 nan 0.000 0.457 255 V N 0.908 120.865 119.914 0.072 0.000 3.147 255 V HA 0.396 4.516 4.120 -0.001 0.000 0.306 255 V C -1.357 174.878 176.094 0.235 0.000 1.209 255 V CA -0.214 62.180 62.300 0.157 0.000 1.023 255 V CB 2.374 34.241 31.823 0.074 0.000 1.059 255 V HN 1.074 nan 8.190 nan 0.000 0.435 256 D N 0.040 120.636 120.400 0.326 0.000 3.096 256 D HA 0.284 4.923 4.640 -0.001 0.000 0.277 256 D C 0.987 177.457 176.300 0.283 0.000 1.256 256 D CA 0.552 54.711 54.000 0.265 0.000 1.044 256 D CB 0.231 41.172 40.800 0.235 0.000 1.318 256 D HN 0.408 nan 8.370 nan 0.000 0.622 257 T N -0.833 113.821 114.554 0.167 0.000 2.778 257 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 257 T C 0.798 175.493 174.700 -0.008 0.000 1.050 257 T CA 1.878 64.022 62.100 0.074 0.000 1.137 257 T CB -0.282 68.606 68.868 0.033 0.000 0.860 257 T HN 0.606 nan 8.240 nan 0.000 0.468 258 E N -0.502 119.745 120.200 0.078 0.000 2.633 258 E HA 0.177 4.526 4.350 -0.001 0.000 0.222 258 E C -0.225 176.480 176.600 0.175 0.000 0.899 258 E CA -0.326 56.091 56.400 0.028 0.000 1.292 258 E CB 0.512 30.204 29.700 -0.013 0.000 1.257 258 E HN 0.298 nan 8.360 nan 0.000 0.626 259 N N 1.394 120.198 118.700 0.173 0.000 2.370 259 N HA 0.530 5.269 4.740 -0.001 0.000 0.303 259 N C -1.045 174.397 175.510 -0.113 0.000 1.103 259 N CA -0.274 52.767 53.050 -0.015 0.000 0.848 259 N CB 2.162 40.550 38.487 -0.164 0.000 1.235 259 N HN 0.017 nan 8.380 nan 0.000 0.496 260 A N 1.712 124.346 122.820 -0.308 0.000 2.318 260 A HA 0.654 4.974 4.320 -0.001 0.000 0.324 260 A C -1.458 175.655 177.584 -0.784 0.000 1.170 260 A CA -0.480 51.285 52.037 -0.453 0.000 0.810 260 A CB 0.360 19.112 19.000 -0.414 0.000 1.198 260 A HN 0.588 nan 8.150 nan 0.000 0.484 261 Y N 0.717 120.723 120.300 -0.490 0.000 2.409 261 Y HA 0.696 5.246 4.550 -0.001 0.000 0.339 261 Y C -0.394 175.156 175.900 -0.584 0.000 1.033 261 Y CA -0.646 57.245 58.100 -0.347 0.000 1.094 261 Y CB 1.553 39.924 38.460 -0.147 0.000 1.210 261 Y HN 0.610 nan 8.280 nan 0.000 0.456 262 F N -0.718 119.283 119.950 0.085 0.000 2.618 262 F HA 0.623 5.150 4.527 -0.001 0.000 0.332 262 F C 1.022 176.830 175.800 0.014 0.000 1.061 262 F CA -1.117 56.885 58.000 0.003 0.000 0.974 262 F CB 1.454 40.421 39.000 -0.054 0.000 1.310 262 F HN 0.535 nan 8.300 nan 0.000 0.491 263 A N -0.153 122.772 122.820 0.175 0.000 2.168 263 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 263 A C 1.191 178.820 177.584 0.074 0.000 1.152 263 A CA 1.367 53.453 52.037 0.082 0.000 0.716 263 A CB -0.877 18.143 19.000 0.034 0.000 0.794 263 A HN 0.709 nan 8.150 nan 0.000 0.465 264 D N -2.356 118.099 120.400 0.093 0.000 2.358 264 D HA 0.299 4.938 4.640 -0.001 0.000 0.224 264 D C 1.124 177.471 176.300 0.079 0.000 1.123 264 D CA 0.624 54.662 54.000 0.064 0.000 0.833 264 D CB -0.488 40.334 40.800 0.037 0.000 0.946 264 D HN 0.571 nan 8.370 nan 0.000 0.505 265 G N 0.206 109.073 108.800 0.111 0.000 2.234 265 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.260 265 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.260 265 G C 0.570 175.560 174.900 0.150 0.000 0.987 265 G CA 0.382 45.553 45.100 0.117 0.000 0.625 265 G HN 0.564 nan 8.290 nan 0.000 0.532 266 S N -0.243 115.550 115.700 0.156 0.000 2.587 266 S HA 0.593 5.063 4.470 -0.001 0.000 0.260 266 S C 0.371 175.115 174.600 0.241 0.000 1.353 266 S CA 0.644 58.932 58.200 0.148 0.000 0.995 266 S CB 1.749 64.983 63.200 0.056 0.000 0.912 266 S HN 2.043 nan 8.310 nan 0.000 0.568 267 S N -0.366 115.417 115.700 0.138 0.000 2.547 267 S HA 0.679 5.149 4.470 -0.001 0.000 0.270 267 S C -1.631 172.954 174.600 -0.025 0.000 1.150 267 S CA -0.756 57.436 58.200 -0.014 0.000 0.850 267 S CB 1.992 65.117 63.200 -0.125 0.000 1.118 267 S HN 0.879 nan 8.310 nan 0.000 0.461 268 E N 0.753 120.900 120.200 -0.088 0.000 2.388 268 E HA 0.383 4.733 4.350 -0.001 0.000 0.280 268 E C -1.933 174.641 176.600 -0.043 0.000 1.019 268 E CA -0.703 55.684 56.400 -0.021 0.000 0.806 268 E CB 1.449 31.183 29.700 0.057 0.000 1.246 268 E HN 0.578 nan 8.360 nan 0.000 0.443 269 K N 2.326 122.719 120.400 -0.012 0.000 2.234 269 K HA 0.468 4.787 4.320 -0.001 0.000 0.282 269 K C -1.358 175.268 176.600 0.044 0.000 1.039 269 K CA -0.302 55.993 56.287 0.012 0.000 0.928 269 K CB 1.126 33.631 32.500 0.009 0.000 1.039 269 K HN 0.339 nan 8.250 nan 0.000 0.470 270 V N 3.879 123.854 119.914 0.103 0.000 2.789 270 V HA 0.152 4.271 4.120 -0.001 0.000 0.311 270 V C 0.226 176.450 176.094 0.217 0.000 1.073 270 V CA -0.582 61.802 62.300 0.140 0.000 0.921 270 V CB 2.025 33.922 31.823 0.123 0.000 1.009 270 V HN 0.833 nan 8.190 nan 0.000 0.426 271 D N 2.310 122.806 120.400 0.159 0.000 2.324 271 D HA 0.355 4.994 4.640 -0.001 0.000 0.212 271 D C 0.350 176.787 176.300 0.228 0.000 0.984 271 D CA 1.041 55.124 54.000 0.139 0.000 0.885 271 D CB 1.313 42.173 40.800 0.100 0.000 0.996 271 D HN 0.636 nan 8.370 nan 0.000 0.505 272 A N 0.465 123.415 122.820 0.217 0.000 2.517 272 A HA 0.607 4.926 4.320 -0.001 0.000 0.297 272 A C -1.285 176.258 177.584 -0.068 0.000 1.050 272 A CA -0.551 51.578 52.037 0.154 0.000 0.694 272 A CB 1.207 20.281 19.000 0.124 0.000 1.277 272 A HN 0.004 nan 8.150 nan 0.000 0.400 273 I N 2.558 123.028 120.570 -0.166 0.000 2.378 273 I HA 0.430 4.599 4.170 -0.001 0.000 0.291 273 I C -0.717 175.214 176.117 -0.310 0.000 0.992 273 I CA -0.385 60.721 61.300 -0.325 0.000 1.154 273 I CB 1.716 39.418 38.000 -0.498 0.000 1.315 273 I HN 0.491 nan 8.210 nan 0.000 0.448 274 I N 7.101 127.466 120.570 -0.342 0.000 2.354 274 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 274 I C -0.384 175.549 176.117 -0.306 0.000 1.007 274 I CA -0.608 60.493 61.300 -0.333 0.000 1.167 274 I CB 1.257 38.983 38.000 -0.457 0.000 1.320 274 I HN 0.343 nan 8.210 nan 0.000 0.458 275 L N 6.177 127.247 121.223 -0.254 0.000 2.369 275 L HA 0.157 4.497 4.340 -0.001 0.000 0.279 275 L C -0.010 176.595 176.870 -0.441 0.000 1.108 275 L CA -0.081 54.622 54.840 -0.228 0.000 0.852 275 L CB 0.429 42.451 42.059 -0.062 0.000 1.169 275 L HN 0.716 nan 8.230 nan 0.000 0.452 276 C N 1.570 120.677 119.300 -0.322 0.000 2.508 276 C HA 0.163 4.622 4.460 -0.001 0.000 0.330 276 C C 1.614 176.506 174.990 -0.164 0.000 1.435 276 C CA -0.358 58.461 59.018 -0.331 0.000 1.712 276 C CB -1.263 26.339 27.740 -0.231 0.000 2.741 276 C HN 0.877 nan 8.230 nan 0.000 0.562 277 T N -1.994 112.484 114.554 -0.126 0.000 3.186 277 T HA 0.488 4.837 4.350 -0.001 0.000 0.257 277 T C 0.983 175.831 174.700 0.247 0.000 1.029 277 T CA 0.596 62.772 62.100 0.126 0.000 0.916 277 T CB 0.193 69.160 68.868 0.165 0.000 1.041 277 T HN 1.011 nan 8.240 nan 0.000 0.562 278 G N 0.791 109.650 108.800 0.098 0.000 2.698 278 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.225 278 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.225 278 G C -1.060 173.773 174.900 -0.112 0.000 1.345 278 G CA -0.831 44.331 45.100 0.102 0.000 0.871 278 G HN 0.426 nan 8.290 nan 0.000 0.540 279 Y N -0.780 119.734 120.300 0.356 0.000 2.662 279 Y HA 0.767 5.316 4.550 -0.001 0.000 0.335 279 Y C 1.023 177.030 175.900 0.177 0.000 1.066 279 Y CA -0.580 57.662 58.100 0.237 0.000 1.116 279 Y CB 1.701 40.312 38.460 0.253 0.000 1.308 279 Y HN 0.811 nan 8.280 nan 0.000 0.502 280 I N -1.514 119.205 120.570 0.248 0.000 2.693 280 I HA 0.557 4.727 4.170 -0.001 0.000 0.303 280 I C -1.210 174.952 176.117 0.075 0.000 1.025 280 I CA -1.007 60.389 61.300 0.160 0.000 1.086 280 I CB 1.926 39.978 38.000 0.086 0.000 1.268 280 I HN 0.551 nan 8.210 nan 0.000 0.440 281 H N 3.471 122.520 119.070 -0.035 0.000 2.878 281 H HA 0.358 4.913 4.556 -0.001 0.000 0.290 281 H C -1.041 174.074 175.328 -0.355 0.000 1.065 281 H CA 0.656 56.579 56.048 -0.209 0.000 1.477 281 H CB -0.099 29.609 29.762 -0.091 0.000 1.484 281 H HN 0.563 nan 8.280 nan 0.000 0.504 282 H N 3.607 122.223 119.070 -0.757 0.000 2.924 282 H HA 0.284 4.840 4.556 -0.001 0.000 0.333 282 H C -1.714 173.106 175.328 -0.847 0.000 0.979 282 H CA -1.035 54.675 56.048 -0.562 0.000 1.326 282 H CB 0.115 29.711 29.762 -0.277 0.000 1.600 282 H HN 0.422 nan 8.280 nan 0.000 0.520 283 F N 7.160 126.776 119.950 -0.557 0.000 2.564 283 F HA 0.306 4.833 4.527 -0.001 0.000 0.368 283 F C -1.802 173.407 175.800 -0.986 0.000 1.127 283 F CA -2.066 55.431 58.000 -0.838 0.000 1.170 283 F CB 1.740 40.315 39.000 -0.707 0.000 1.397 283 F HN 0.478 nan 8.300 nan 0.000 0.493 284 P HA -0.079 nan 4.420 nan 0.000 0.242 284 P C 0.779 177.953 177.300 -0.210 0.000 1.197 284 P CA 0.764 63.591 63.100 -0.455 0.000 0.765 284 P CB -0.269 31.277 31.700 -0.257 0.000 0.936 285 F N -2.546 117.414 119.950 0.017 0.000 2.727 285 F HA 0.416 4.942 4.527 -0.001 0.000 0.302 285 F C 0.273 176.162 175.800 0.149 0.000 1.097 285 F CA -0.857 57.191 58.000 0.080 0.000 1.330 285 F CB -0.542 38.489 39.000 0.052 0.000 1.084 285 F HN -0.317 nan 8.300 nan 0.000 0.578 286 L N 1.679 122.838 121.223 -0.108 0.000 2.346 286 L HA 0.440 4.780 4.340 -0.001 0.000 0.276 286 L C -0.386 176.476 176.870 -0.015 0.000 1.006 286 L CA -1.024 53.781 54.840 -0.058 0.000 0.817 286 L CB 1.113 43.012 42.059 -0.267 0.000 1.272 286 L HN -0.008 nan 8.230 nan 0.000 0.421 287 N N 0.905 119.629 118.700 0.041 0.000 2.413 287 N HA 0.112 4.852 4.740 -0.001 0.000 0.266 287 N C 0.467 175.977 175.510 0.000 0.000 1.238 287 N CA -0.480 52.602 53.050 0.053 0.000 0.972 287 N CB 0.657 39.209 38.487 0.108 0.000 1.210 287 N HN 0.472 nan 8.380 nan 0.000 0.547 288 D N -0.000 120.419 120.400 0.032 0.000 2.221 288 D HA -0.155 4.485 4.640 -0.001 0.000 0.204 288 D C 1.041 177.395 176.300 0.090 0.000 0.982 288 D CA 1.000 55.030 54.000 0.049 0.000 0.857 288 D CB -0.073 40.761 40.800 0.055 0.000 0.934 288 D HN 0.591 nan 8.370 nan 0.000 0.475 289 D N -0.323 120.126 120.400 0.081 0.000 2.312 289 D HA -0.116 4.523 4.640 -0.001 0.000 0.211 289 D C 1.845 178.279 176.300 0.223 0.000 0.964 289 D CA 0.415 54.497 54.000 0.137 0.000 0.877 289 D CB -0.216 40.643 40.800 0.099 0.000 0.924 289 D HN 0.294 nan 8.370 nan 0.000 0.515 290 L N -0.864 120.319 121.223 -0.066 0.000 2.781 290 L HA 0.220 4.560 4.340 -0.001 0.000 0.245 290 L C 1.100 177.373 176.870 -0.995 0.000 1.118 290 L CA -0.420 54.053 54.840 -0.613 0.000 0.918 290 L CB 0.664 42.244 42.059 -0.799 0.000 1.246 290 L HN -0.172 nan 8.230 nan 0.000 0.526 291 R N 1.674 121.897 120.500 -0.461 0.000 2.234 291 R HA 0.289 4.629 4.340 -0.001 0.000 0.324 291 R C -0.605 175.495 176.300 -0.333 0.000 1.054 291 R CA -0.609 55.248 56.100 -0.404 0.000 0.912 291 R CB 1.000 31.219 30.300 -0.135 0.000 1.030 291 R HN -0.069 nan 8.270 nan 0.000 0.455 292 L N 5.540 126.454 121.223 -0.514 0.000 2.367 292 L HA 0.252 4.591 4.340 -0.001 0.000 0.275 292 L C -1.211 175.672 176.870 0.021 0.000 1.129 292 L CA 0.222 54.888 54.840 -0.290 0.000 0.839 292 L CB 1.428 43.040 42.059 -0.746 0.000 1.133 292 L HN 0.391 nan 8.230 nan 0.000 0.453 293 V N 5.193 125.131 119.914 0.040 0.000 2.443 293 V HA 0.696 4.816 4.120 -0.001 0.000 0.293 293 V C -0.023 176.029 176.094 -0.070 0.000 1.021 293 V CA -0.257 62.057 62.300 0.023 0.000 0.848 293 V CB 1.172 33.025 31.823 0.050 0.000 0.998 293 V HN 0.955 nan 8.190 nan 0.000 0.424 294 T N 3.641 118.091 114.554 -0.174 0.000 2.769 294 T HA 0.406 4.756 4.350 -0.001 0.000 0.306 294 T C -1.433 173.108 174.700 -0.265 0.000 1.400 294 T CA -0.681 61.266 62.100 -0.254 0.000 1.007 294 T CB 1.832 70.471 68.868 -0.382 0.000 1.392 294 T HN 0.795 nan 8.240 nan 0.000 0.500 295 N N 1.877 120.479 118.700 -0.165 0.000 2.502 295 N HA 0.302 5.041 4.740 -0.001 0.000 0.280 295 N C -0.587 174.908 175.510 -0.026 0.000 1.223 295 N CA -0.641 52.377 53.050 -0.053 0.000 0.966 295 N CB 0.450 38.925 38.487 -0.020 0.000 1.203 295 N HN 0.527 nan 8.380 nan 0.000 0.565 296 N N 0.070 118.856 118.700 0.144 0.000 2.416 296 N HA 0.071 4.810 4.740 -0.001 0.000 0.265 296 N C -0.710 174.910 175.510 0.182 0.000 1.195 296 N CA -0.019 53.177 53.050 0.243 0.000 0.943 296 N CB -0.152 38.575 38.487 0.401 0.000 1.115 296 N HN 0.590 nan 8.380 nan 0.000 0.481 297 R N 1.843 122.428 120.500 0.143 0.000 2.766 297 R HA 0.318 4.658 4.340 -0.001 0.000 0.270 297 R C 0.348 176.775 176.300 0.212 0.000 1.035 297 R CA -0.877 55.323 56.100 0.166 0.000 0.911 297 R CB 0.418 30.784 30.300 0.110 0.000 1.243 297 R HN 0.172 nan 8.270 nan 0.000 0.460 298 L N -0.470 120.921 121.223 0.279 0.000 2.217 298 L HA 0.121 4.461 4.340 -0.001 0.000 0.211 298 L C 0.444 177.574 176.870 0.433 0.000 1.107 298 L CA 1.084 56.161 54.840 0.395 0.000 0.783 298 L CB 0.030 42.366 42.059 0.462 0.000 0.919 298 L HN 0.453 nan 8.230 nan 0.000 0.442 299 W N 1.688 123.056 121.300 0.114 0.000 2.481 299 W HA 0.316 4.975 4.660 -0.001 0.000 0.285 299 W C -2.855 173.674 176.519 0.017 0.000 1.017 299 W CA -1.854 55.533 57.345 0.069 0.000 1.499 299 W CB 1.241 30.814 29.460 0.188 0.000 1.381 299 W HN -0.198 nan 8.180 nan 0.000 0.390 300 P HA 0.055 nan 4.420 nan 0.000 0.272 300 P C -0.700 176.335 177.300 -0.442 0.000 1.230 300 P CA -0.030 62.864 63.100 -0.342 0.000 0.788 300 P CB 1.065 32.544 31.700 -0.369 0.000 0.949 301 L N 2.822 123.933 121.223 -0.187 0.000 2.331 301 L HA 0.469 4.809 4.340 -0.001 0.000 0.275 301 L C 0.578 177.397 176.870 -0.085 0.000 1.022 301 L CA 0.083 54.878 54.840 -0.075 0.000 0.812 301 L CB 0.509 42.586 42.059 0.030 0.000 1.257 301 L HN 0.445 nan 8.230 nan 0.000 0.435 302 N N 1.515 120.176 118.700 -0.066 0.000 2.993 302 N HA -0.149 4.590 4.740 -0.001 0.000 0.207 302 N C -1.402 174.065 175.510 -0.072 0.000 0.916 302 N CA 1.001 53.958 53.050 -0.155 0.000 1.033 302 N CB -1.122 37.184 38.487 -0.302 0.000 1.028 302 N HN 0.430 nan 8.380 nan 0.000 0.565 303 L N 1.335 122.540 121.223 -0.030 0.000 2.298 303 L HA 0.425 4.764 4.340 -0.001 0.000 0.284 303 L C -0.237 176.674 176.870 0.067 0.000 1.013 303 L CA -0.974 53.895 54.840 0.048 0.000 0.824 303 L CB 0.974 42.978 42.059 -0.092 0.000 1.221 303 L HN 0.100 nan 8.230 nan 0.000 0.418 304 Y N 5.312 125.664 120.300 0.087 0.000 2.359 304 Y HA 0.133 4.683 4.550 -0.000 0.000 0.334 304 Y C 0.805 176.798 175.900 0.156 0.000 1.058 304 Y CA -0.550 57.637 58.100 0.146 0.000 1.244 304 Y CB 0.440 39.001 38.460 0.168 0.000 1.187 304 Y HN 0.548 nan 8.280 nan 0.000 0.510 305 K N 4.034 124.188 120.400 -0.409 0.000 3.274 305 K HA -0.231 4.089 4.320 -0.001 0.000 0.300 305 K C 0.958 177.510 176.600 -0.079 0.000 1.230 305 K CA 1.018 57.093 56.287 -0.354 0.000 0.884 305 K CB -1.933 30.147 32.500 -0.700 0.000 1.242 305 K HN 1.426 nan 8.250 nan 0.000 0.467 306 G N -0.591 108.043 108.800 -0.276 0.000 2.184 306 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.264 306 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.264 306 G C 0.590 175.469 174.900 -0.035 0.000 0.975 306 G CA 1.405 46.234 45.100 -0.452 0.000 0.642 306 G HN 0.887 nan 8.290 nan 0.000 0.536 307 V N -1.892 118.113 119.914 0.153 0.000 3.250 307 V HA 0.529 4.649 4.120 -0.001 0.000 0.240 307 V C 1.083 177.458 176.094 0.467 0.000 1.275 307 V CA 1.039 63.541 62.300 0.336 0.000 1.206 307 V CB 0.651 32.706 31.823 0.386 0.000 0.976 307 V HN 0.505 nan 8.190 nan 0.000 0.467 308 V N 2.736 122.938 119.914 0.479 0.000 2.432 308 V HA 0.194 4.314 4.120 -0.001 0.000 0.271 308 V C 0.014 176.317 176.094 0.348 0.000 1.046 308 V CA -0.502 62.027 62.300 0.382 0.000 0.945 308 V CB 0.735 32.821 31.823 0.439 0.000 0.992 308 V HN 0.648 nan 8.190 nan 0.000 0.471 309 W N 4.869 126.219 121.300 0.083 0.000 2.381 309 W HA 0.105 4.765 4.660 -0.001 0.000 0.321 309 W C 0.832 177.374 176.519 0.039 0.000 1.407 309 W CA -0.387 57.032 57.345 0.123 0.000 1.274 309 W CB 0.647 30.215 29.460 0.180 0.000 1.310 309 W HN 0.799 nan 8.180 nan 0.000 0.551 310 E N 2.304 122.306 120.200 -0.329 0.000 2.204 310 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 310 E C 1.156 177.512 176.600 -0.406 0.000 0.989 310 E CA 1.175 57.387 56.400 -0.313 0.000 0.824 310 E CB 0.271 29.811 29.700 -0.266 0.000 0.756 310 E HN 0.456 nan 8.360 nan 0.000 0.477 311 D N 0.037 119.990 120.400 -0.745 0.000 2.289 311 D HA -0.028 4.611 4.640 -0.001 0.000 0.207 311 D C 0.299 176.478 176.300 -0.203 0.000 0.966 311 D CA 0.698 54.426 54.000 -0.452 0.000 0.868 311 D CB 0.188 40.712 40.800 -0.460 0.000 0.943 311 D HN -0.040 nan 8.370 nan 0.000 0.514 312 N N -0.116 118.536 118.700 -0.080 0.000 2.621 312 N HA 0.113 4.853 4.740 -0.001 0.000 0.271 312 N C -2.620 172.928 175.510 0.063 0.000 1.181 312 N CA -1.349 51.691 53.050 -0.016 0.000 0.805 312 N CB 1.945 40.421 38.487 -0.019 0.000 1.351 312 N HN -0.242 nan 8.380 nan 0.000 0.539 313 P HA 0.111 nan 4.420 nan 0.000 0.256 313 P C 0.224 177.464 177.300 -0.100 0.000 1.335 313 P CA 0.445 63.511 63.100 -0.055 0.000 0.808 313 P CB 0.195 31.888 31.700 -0.012 0.000 1.305 314 K N -1.291 119.131 120.400 0.037 0.000 2.374 314 K HA 0.157 4.477 4.320 -0.001 0.000 0.196 314 K C 0.067 176.747 176.600 0.134 0.000 1.023 314 K CA -0.088 56.347 56.287 0.248 0.000 1.103 314 K CB 0.051 32.712 32.500 0.269 0.000 0.848 314 K HN 0.094 nan 8.250 nan 0.000 0.528 315 F N 0.577 120.350 119.950 -0.295 0.000 2.469 315 F HA 0.437 4.963 4.527 -0.001 0.000 0.332 315 F C -0.844 174.614 175.800 -0.569 0.000 1.103 315 F CA -1.089 56.687 58.000 -0.375 0.000 0.979 315 F CB 0.823 39.666 39.000 -0.260 0.000 1.137 315 F HN -0.242 nan 8.300 nan 0.000 0.463 316 F N 4.321 123.969 119.950 -0.504 0.000 2.577 316 F HA 0.516 5.043 4.527 -0.001 0.000 0.318 316 F C -1.364 174.196 175.800 -0.401 0.000 1.065 316 F CA -1.041 56.835 58.000 -0.207 0.000 0.929 316 F CB 1.677 40.591 39.000 -0.144 0.000 1.237 316 F HN 0.266 nan 8.300 nan 0.000 0.468 317 Y N 2.787 123.175 120.300 0.147 0.000 2.361 317 Y HA 0.625 5.175 4.550 -0.001 0.000 0.337 317 Y C -0.427 175.526 175.900 0.089 0.000 0.965 317 Y CA -0.851 57.285 58.100 0.059 0.000 1.091 317 Y CB 1.733 40.228 38.460 0.060 0.000 1.182 317 Y HN 0.262 nan 8.280 nan 0.000 0.450 318 I N 2.506 123.208 120.570 0.219 0.000 2.433 318 I HA 0.400 4.569 4.170 -0.001 0.000 0.292 318 I C 0.642 176.809 176.117 0.084 0.000 1.001 318 I CA -0.697 60.688 61.300 0.141 0.000 1.119 318 I CB 1.718 39.752 38.000 0.057 0.000 1.289 318 I HN 0.924 nan 8.210 nan 0.000 0.438 319 G N 5.766 114.639 108.800 0.122 0.000 2.225 319 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.264 319 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.264 319 G C 0.486 175.521 174.900 0.226 0.000 1.060 319 G CA -0.221 44.934 45.100 0.091 0.000 0.833 319 G HN 0.499 nan 8.290 nan 0.000 0.498 320 M N -0.973 118.741 119.600 0.189 0.000 2.428 320 M HA 0.225 4.704 4.480 -0.001 0.000 0.239 320 M C 1.315 177.547 176.300 -0.114 0.000 1.121 320 M CA 0.535 55.873 55.300 0.065 0.000 1.019 320 M CB -0.081 32.534 32.600 0.025 0.000 1.485 320 M HN 0.433 nan 8.290 nan 0.000 0.484 321 Q N 0.534 120.392 119.800 0.098 0.000 2.318 321 Q HA 0.149 4.489 4.340 -0.001 0.000 0.222 321 Q C -0.106 176.095 176.000 0.335 0.000 1.003 321 Q CA 0.022 55.910 55.803 0.141 0.000 0.936 321 Q CB 0.544 29.412 28.738 0.216 0.000 1.204 321 Q HN 0.024 nan 8.270 nan 0.000 0.524 322 D N 0.227 120.841 120.400 0.357 0.000 2.362 322 D HA 0.048 4.688 4.640 -0.001 0.000 0.242 322 D C -0.989 175.591 176.300 0.466 0.000 1.132 322 D CA 0.080 54.364 54.000 0.475 0.000 0.907 322 D CB 0.685 41.718 40.800 0.389 0.000 1.195 322 D HN 0.261 nan 8.370 nan 0.000 0.429 323 Q N 2.328 122.365 119.800 0.396 0.000 2.413 323 Q HA 0.240 4.580 4.340 -0.001 0.000 0.258 323 Q C -0.154 175.883 176.000 0.063 0.000 1.037 323 Q CA -0.583 55.425 55.803 0.341 0.000 0.764 323 Q CB 1.239 30.233 28.738 0.426 0.000 1.217 323 Q HN 0.603 nan 8.270 nan 0.000 0.490 324 W N 0.833 122.265 121.300 0.221 0.000 2.539 324 W HA 0.032 4.692 4.660 -0.001 0.000 0.315 324 W C 0.203 176.712 176.519 -0.015 0.000 1.148 324 W CA 0.172 57.499 57.345 -0.029 0.000 1.403 324 W CB -0.027 29.341 29.460 -0.154 0.000 1.168 324 W HN 0.483 nan 8.180 nan 0.000 0.489 325 Y N 1.561 122.073 120.300 0.353 0.000 2.457 325 Y HA 0.090 4.640 4.550 -0.001 0.000 0.341 325 Y C 1.457 177.421 175.900 0.105 0.000 1.240 325 Y CA 0.648 58.924 58.100 0.293 0.000 1.437 325 Y CB 0.764 39.405 38.460 0.302 0.000 1.328 325 Y HN -0.083 nan 8.280 nan 0.000 0.588 326 S N 0.212 115.936 115.700 0.040 0.000 4.163 326 S HA 0.101 4.571 4.470 -0.001 0.000 0.164 326 S C 1.246 175.415 174.600 -0.718 0.000 0.896 326 S CA -0.235 57.776 58.200 -0.315 0.000 1.125 326 S CB -0.230 62.886 63.200 -0.139 0.000 1.698 326 S HN 0.376 nan 8.310 nan 0.000 0.817 327 F N 5.057 124.714 119.950 -0.487 0.000 2.120 327 F HA -0.028 4.499 4.527 -0.001 0.000 0.300 327 F C 2.212 177.921 175.800 -0.152 0.000 1.095 327 F CA 1.518 59.326 58.000 -0.320 0.000 1.249 327 F CB -1.469 37.459 39.000 -0.120 0.000 0.995 327 F HN 0.540 nan 8.300 nan 0.000 0.480 328 N N -0.225 118.534 118.700 0.097 0.000 2.463 328 N HA -0.099 4.641 4.740 -0.001 0.000 0.181 328 N C 1.534 177.058 175.510 0.023 0.000 1.078 328 N CA 0.663 53.768 53.050 0.091 0.000 0.902 328 N CB -0.979 37.524 38.487 0.027 0.000 0.970 328 N HN 0.358 nan 8.380 nan 0.000 0.451 329 M N -0.265 119.340 119.600 0.008 0.000 2.099 329 M HA -0.023 4.456 4.480 -0.001 0.000 0.262 329 M C 0.818 177.218 176.300 0.167 0.000 1.067 329 M CA 1.532 56.859 55.300 0.046 0.000 1.124 329 M CB -0.074 32.617 32.600 0.153 0.000 1.353 329 M HN -0.039 nan 8.290 nan 0.000 0.410 330 F N 1.074 121.140 119.950 0.192 0.000 2.171 330 F HA -0.171 4.355 4.527 -0.001 0.000 0.300 330 F C 2.006 177.850 175.800 0.073 0.000 1.090 330 F CA 0.985 59.082 58.000 0.162 0.000 1.293 330 F CB -1.728 37.402 39.000 0.216 0.000 1.013 330 F HN 0.236 nan 8.300 nan 0.000 0.486 331 D N 0.308 120.803 120.400 0.159 0.000 2.117 331 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 331 D C 2.400 178.522 176.300 -0.297 0.000 0.987 331 D CA 1.520 55.471 54.000 -0.081 0.000 0.829 331 D CB -0.672 39.859 40.800 -0.448 0.000 0.961 331 D HN 0.192 nan 8.370 nan 0.000 0.460 332 A N 0.625 123.195 122.820 -0.416 0.000 1.908 332 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 332 A C 2.113 179.643 177.584 -0.090 0.000 1.181 332 A CA 1.591 53.391 52.037 -0.396 0.000 0.627 332 A CB -0.606 18.198 19.000 -0.328 0.000 0.818 332 A HN 0.229 nan 8.150 nan 0.000 0.445 333 Q N -0.820 118.988 119.800 0.013 0.000 2.016 333 Q HA -0.074 4.266 4.340 -0.001 0.000 0.200 333 Q C 2.492 178.578 176.000 0.143 0.000 0.978 333 Q CA 1.361 57.239 55.803 0.125 0.000 0.833 333 Q CB -0.383 28.471 28.738 0.193 0.000 0.895 333 Q HN 0.669 nan 8.270 nan 0.000 0.427 334 A N 0.471 123.372 122.820 0.136 0.000 1.933 334 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 334 A C 1.738 179.298 177.584 -0.039 0.000 1.175 334 A CA 0.933 52.990 52.037 0.035 0.000 0.628 334 A CB -0.963 18.088 19.000 0.085 0.000 0.814 334 A HN 0.556 nan 8.150 nan 0.000 0.444 335 W N -1.644 119.543 121.300 -0.189 0.000 2.388 335 W HA -0.159 4.501 4.660 -0.000 0.000 0.294 335 W C 2.143 178.569 176.519 -0.155 0.000 1.212 335 W CA 1.443 58.678 57.345 -0.184 0.000 1.271 335 W CB -0.363 29.045 29.460 -0.087 0.000 1.126 335 W HN 0.600 nan 8.180 nan 0.000 0.535 336 Y N 1.218 121.538 120.300 0.034 0.000 2.133 336 Y HA -0.174 4.376 4.550 -0.001 0.000 0.287 336 Y C 2.473 178.292 175.900 -0.135 0.000 1.134 336 Y CA 2.483 60.565 58.100 -0.030 0.000 1.133 336 Y CB -1.004 37.445 38.460 -0.018 0.000 0.987 336 Y HN -0.139 nan 8.280 nan 0.000 0.502 337 A N 1.215 123.848 122.820 -0.312 0.000 1.873 337 A HA -0.299 4.021 4.320 -0.001 0.000 0.218 337 A C 2.457 179.584 177.584 -0.761 0.000 1.193 337 A CA 2.238 53.879 52.037 -0.660 0.000 0.629 337 A CB -1.077 17.561 19.000 -0.603 0.000 0.826 337 A HN 0.583 nan 8.150 nan 0.000 0.447 338 R N -0.465 119.614 120.500 -0.701 0.000 2.115 338 R HA -0.249 4.091 4.340 -0.001 0.000 0.239 338 R C 1.681 177.629 176.300 -0.587 0.000 1.133 338 R CA 2.376 57.934 56.100 -0.903 0.000 0.935 338 R CB -0.629 28.949 30.300 -1.202 0.000 0.853 338 R HN 0.466 nan 8.270 nan 0.000 0.433 339 D N -0.199 119.928 120.400 -0.455 0.000 2.149 339 D HA -0.151 4.488 4.640 -0.001 0.000 0.198 339 D C 1.801 177.931 176.300 -0.282 0.000 0.990 339 D CA 1.355 55.178 54.000 -0.295 0.000 0.839 339 D CB -0.136 40.561 40.800 -0.172 0.000 0.948 339 D HN 0.267 nan 8.370 nan 0.000 0.460 340 V N -0.076 119.590 119.914 -0.414 0.000 2.283 340 V HA -0.167 3.952 4.120 -0.001 0.000 0.243 340 V C 2.130 178.092 176.094 -0.219 0.000 1.039 340 V CA 1.143 63.280 62.300 -0.273 0.000 1.016 340 V CB -0.574 31.111 31.823 -0.231 0.000 0.650 340 V HN 0.158 nan 8.190 nan 0.000 0.449 341 I N -0.171 120.167 120.570 -0.386 0.000 2.315 341 I HA -0.282 3.887 4.170 -0.001 0.000 0.251 341 I C 2.613 178.552 176.117 -0.297 0.000 1.125 341 I CA 2.402 63.397 61.300 -0.510 0.000 1.392 341 I CB -0.194 37.452 38.000 -0.590 0.000 1.065 341 I HN 0.341 nan 8.210 nan 0.000 0.424 342 M N -0.480 119.008 119.600 -0.187 0.000 2.618 342 M HA 0.094 4.574 4.480 -0.001 0.000 0.240 342 M C 1.498 177.769 176.300 -0.048 0.000 1.123 342 M CA 0.812 56.062 55.300 -0.084 0.000 1.060 342 M CB 0.308 32.862 32.600 -0.076 0.000 1.535 342 M HN 0.481 nan 8.290 nan 0.000 0.507 343 G N 0.639 109.411 108.800 -0.047 0.000 2.199 343 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 343 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 343 G C 0.996 175.894 174.900 -0.004 0.000 0.982 343 G CA 0.486 45.585 45.100 -0.002 0.000 0.632 343 G HN 0.424 nan 8.290 nan 0.000 0.529 344 R N -0.575 119.907 120.500 -0.030 0.000 2.115 344 R HA 0.263 4.603 4.340 -0.001 0.000 0.230 344 R C 0.795 177.101 176.300 0.011 0.000 1.111 344 R CA 0.884 56.977 56.100 -0.011 0.000 0.976 344 R CB -0.017 30.267 30.300 -0.027 0.000 0.870 344 R HN 0.421 nan 8.270 nan 0.000 0.445 345 L N 1.822 123.044 121.223 -0.000 0.000 2.345 345 L HA 0.395 4.735 4.340 -0.001 0.000 0.274 345 L C -2.385 174.526 176.870 0.069 0.000 0.999 345 L CA -2.268 52.602 54.840 0.051 0.000 0.849 345 L CB 1.858 43.956 42.059 0.065 0.000 1.220 345 L HN -0.171 nan 8.230 nan 0.000 0.422 346 P HA 0.245 nan 4.420 nan 0.000 0.274 346 P C -0.899 176.476 177.300 0.124 0.000 1.237 346 P CA -0.560 62.594 63.100 0.090 0.000 0.793 346 P CB 0.770 32.515 31.700 0.075 0.000 0.977 347 L N 2.949 124.236 121.223 0.107 0.000 2.343 347 L HA 0.506 4.845 4.340 -0.001 0.000 0.275 347 L C -1.555 175.330 176.870 0.024 0.000 1.056 347 L CA -1.873 53.020 54.840 0.088 0.000 0.804 347 L CB -0.372 41.724 42.059 0.063 0.000 1.203 347 L HN 0.411 nan 8.230 nan 0.000 0.440 348 P HA 0.305 nan 4.420 nan 0.000 0.307 348 P C -0.768 176.487 177.300 -0.076 0.000 1.306 348 P CA -0.509 62.566 63.100 -0.043 0.000 0.742 348 P CB 0.234 31.904 31.700 -0.049 0.000 1.349 349 S N -1.471 114.196 115.700 -0.055 0.000 2.632 349 S HA 0.175 4.645 4.470 -0.001 0.000 0.267 349 S C 1.157 175.707 174.600 -0.083 0.000 1.276 349 S CA -0.698 57.470 58.200 -0.053 0.000 0.998 349 S CB 0.914 64.098 63.200 -0.027 0.000 0.953 349 S HN 0.445 nan 8.310 nan 0.000 0.547 350 K N 0.485 120.841 120.400 -0.073 0.000 2.218 350 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 350 K C 1.845 178.406 176.600 -0.064 0.000 1.046 350 K CA 1.549 57.785 56.287 -0.086 0.000 0.933 350 K CB -0.119 32.338 32.500 -0.073 0.000 0.728 350 K HN 0.732 nan 8.250 nan 0.000 0.454 351 E N -0.060 120.116 120.200 -0.041 0.000 2.112 351 E HA -0.140 4.210 4.350 -0.001 0.000 0.190 351 E C 1.697 178.297 176.600 -0.000 0.000 0.979 351 E CA 0.934 57.324 56.400 -0.017 0.000 0.814 351 E CB 0.193 29.888 29.700 -0.009 0.000 0.762 351 E HN 0.409 nan 8.360 nan 0.000 0.460 352 E N 0.427 120.622 120.200 -0.008 0.000 2.112 352 E HA -0.106 4.244 4.350 -0.001 0.000 0.190 352 E C 2.140 178.764 176.600 0.039 0.000 0.979 352 E CA 0.637 57.051 56.400 0.023 0.000 0.814 352 E CB -0.046 29.666 29.700 0.022 0.000 0.762 352 E HN 0.242 nan 8.360 nan 0.000 0.460 353 M N 0.909 120.461 119.600 -0.080 0.000 2.073 353 M HA -0.212 4.268 4.480 -0.001 0.000 0.258 353 M C 2.261 178.647 176.300 0.143 0.000 1.070 353 M CA 1.566 56.807 55.300 -0.098 0.000 1.103 353 M CB -0.332 32.080 32.600 -0.313 0.000 1.321 353 M HN -0.101 nan 8.290 nan 0.000 0.405 354 K N 0.394 120.834 120.400 0.067 0.000 2.097 354 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 354 K C 1.958 178.635 176.600 0.128 0.000 1.049 354 K CA 1.568 57.908 56.287 0.089 0.000 0.933 354 K CB -0.377 32.140 32.500 0.029 0.000 0.717 354 K HN 0.346 nan 8.250 nan 0.000 0.442 355 A N 0.874 123.761 122.820 0.112 0.000 1.898 355 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 355 A C 2.067 179.744 177.584 0.154 0.000 1.181 355 A CA 1.880 53.981 52.037 0.107 0.000 0.620 355 A CB -0.583 18.463 19.000 0.078 0.000 0.819 355 A HN 0.441 nan 8.150 nan 0.000 0.442 356 D N -0.304 120.235 120.400 0.232 0.000 2.097 356 D HA -0.104 4.535 4.640 -0.001 0.000 0.197 356 D C 1.938 178.484 176.300 0.410 0.000 0.984 356 D CA 1.620 55.815 54.000 0.325 0.000 0.826 356 D CB 0.074 41.146 40.800 0.452 0.000 0.973 356 D HN 0.338 nan 8.370 nan 0.000 0.460 357 S N 0.349 116.311 115.700 0.436 0.000 2.399 357 S HA -0.168 4.301 4.470 -0.001 0.000 0.231 357 S C 1.940 176.783 174.600 0.405 0.000 1.022 357 S CA 1.045 59.570 58.200 0.541 0.000 0.983 357 S CB -0.255 63.251 63.200 0.510 0.000 0.803 357 S HN 0.389 nan 8.310 nan 0.000 0.480 358 M N 1.506 121.254 119.600 0.248 0.000 2.132 358 M HA -0.088 4.392 4.480 -0.001 0.000 0.263 358 M C 2.102 178.443 176.300 0.069 0.000 1.065 358 M CA 1.533 56.924 55.300 0.152 0.000 1.122 358 M CB -0.349 32.312 32.600 0.101 0.000 1.365 358 M HN 0.328 nan 8.290 nan 0.000 0.411 359 A N -0.125 122.717 122.820 0.036 0.000 1.877 359 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 359 A C 1.690 179.121 177.584 -0.255 0.000 1.186 359 A CA 1.739 53.712 52.037 -0.107 0.000 0.620 359 A CB -1.527 17.390 19.000 -0.140 0.000 0.822 359 A HN 0.816 nan 8.150 nan 0.000 0.443 360 W N -0.284 120.808 121.300 -0.347 0.000 2.342 360 W HA -0.142 4.518 4.660 -0.001 0.000 0.297 360 W C 2.497 178.654 176.519 -0.603 0.000 1.213 360 W CA 1.796 58.718 57.345 -0.706 0.000 1.251 360 W CB -0.109 28.323 29.460 -1.713 0.000 1.136 360 W HN 0.411 nan 8.180 nan 0.000 0.526 361 R N 0.966 121.367 120.500 -0.165 0.000 2.119 361 R HA -0.076 4.264 4.340 -0.001 0.000 0.222 361 R C 1.649 177.942 176.300 -0.010 0.000 1.088 361 R CA 1.815 57.942 56.100 0.045 0.000 0.984 361 R CB -0.553 29.898 30.300 0.252 0.000 0.884 361 R HN 0.155 nan 8.270 nan 0.000 0.447 362 E N 0.114 120.284 120.200 -0.049 0.000 2.077 362 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 362 E C 1.695 178.236 176.600 -0.098 0.000 0.989 362 E CA 1.447 57.809 56.400 -0.062 0.000 0.800 362 E CB -0.014 29.645 29.700 -0.068 0.000 0.746 362 E HN 0.156 nan 8.360 nan 0.000 0.452 363 K N 1.276 121.593 120.400 -0.138 0.000 2.097 363 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 363 K C 1.954 178.413 176.600 -0.234 0.000 1.050 363 K CA 1.229 57.427 56.287 -0.149 0.000 0.938 363 K CB 0.032 32.454 32.500 -0.130 0.000 0.718 363 K HN 0.006 nan 8.250 nan 0.000 0.442 364 E N 0.177 120.200 120.200 -0.295 0.000 2.209 364 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 364 E C 1.629 178.096 176.600 -0.221 0.000 0.993 364 E CA 1.019 57.154 56.400 -0.442 0.000 0.819 364 E CB 0.013 29.595 29.700 -0.196 0.000 0.745 364 E HN 0.365 nan 8.360 nan 0.000 0.477 365 L N -0.126 121.024 121.223 -0.123 0.000 2.313 365 L HA -0.062 4.277 4.340 -0.001 0.000 0.214 365 L C 2.446 179.268 176.870 -0.080 0.000 1.119 365 L CA 0.742 55.539 54.840 -0.072 0.000 0.809 365 L CB -0.144 41.893 42.059 -0.037 0.000 0.933 365 L HN 0.066 nan 8.230 nan 0.000 0.449 366 T N 0.303 114.794 114.554 -0.105 0.000 2.881 366 T HA -0.054 4.296 4.350 -0.001 0.000 0.270 366 T C 0.726 175.365 174.700 -0.102 0.000 1.068 366 T CA 0.549 62.590 62.100 -0.097 0.000 1.131 366 T CB -0.132 68.672 68.868 -0.107 0.000 0.871 366 T HN -0.124 nan 8.240 nan 0.000 0.479 367 L N 1.822 122.965 121.223 -0.133 0.000 2.410 367 L HA 0.152 4.492 4.340 -0.001 0.000 0.273 367 L C 1.086 177.905 176.870 -0.085 0.000 1.144 367 L CA 0.336 55.097 54.840 -0.131 0.000 0.863 367 L CB 0.872 42.823 42.059 -0.181 0.000 1.140 367 L HN -0.014 nan 8.230 nan 0.000 0.463 368 V N 0.123 119.988 119.914 -0.082 0.000 2.996 368 V HA 0.157 4.277 4.120 -0.001 0.000 0.235 368 V C 0.837 176.896 176.094 -0.059 0.000 1.205 368 V CA 0.677 62.942 62.300 -0.059 0.000 1.225 368 V CB 0.231 32.020 31.823 -0.056 0.000 0.995 368 V HN 0.816 nan 8.190 nan 0.000 0.484 369 T N -1.500 112.997 114.554 -0.094 0.000 2.902 369 T HA 0.702 5.051 4.350 -0.001 0.000 0.283 369 T C 1.247 175.844 174.700 -0.173 0.000 1.009 369 T CA 0.169 62.205 62.100 -0.108 0.000 1.051 369 T CB 1.990 70.787 68.868 -0.118 0.000 0.999 369 T HN 0.332 nan 8.240 nan 0.000 0.474 370 A N 1.583 124.321 122.820 -0.136 0.000 1.915 370 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 370 A C 2.210 179.388 177.584 -0.676 0.000 1.198 370 A CA 2.556 54.440 52.037 -0.255 0.000 0.647 370 A CB -1.339 17.660 19.000 -0.001 0.000 0.825 370 A HN 1.095 nan 8.150 nan 0.000 0.456 371 E N -0.153 119.716 120.200 -0.552 0.000 2.085 371 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 371 E C 1.846 177.933 176.600 -0.855 0.000 0.994 371 E CA 1.733 57.611 56.400 -0.870 0.000 0.801 371 E CB -0.259 29.251 29.700 -0.316 0.000 0.743 371 E HN 0.751 nan 8.360 nan 0.000 0.453 372 E N -0.211 119.703 120.200 -0.478 0.000 2.106 372 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 372 E C 2.158 178.576 176.600 -0.304 0.000 0.984 372 E CA 1.347 57.561 56.400 -0.310 0.000 0.806 372 E CB -0.082 29.503 29.700 -0.193 0.000 0.750 372 E HN 0.415 nan 8.360 nan 0.000 0.458 373 M N 0.173 119.520 119.600 -0.423 0.000 2.059 373 M HA -0.178 4.301 4.480 -0.001 0.000 0.259 373 M C 2.461 178.502 176.300 -0.431 0.000 1.072 373 M CA 1.704 56.789 55.300 -0.358 0.000 1.117 373 M CB -0.631 31.765 32.600 -0.341 0.000 1.320 373 M HN 0.268 nan 8.290 nan 0.000 0.408 374 Y N -0.422 119.394 120.300 -0.806 0.000 2.352 374 Y HA -0.022 4.528 4.550 -0.001 0.000 0.292 374 Y C 2.148 178.037 175.900 -0.018 0.000 1.136 374 Y CA 1.252 59.025 58.100 -0.545 0.000 1.227 374 Y CB -2.110 35.847 38.460 -0.837 0.000 0.991 374 Y HN 0.101 nan 8.280 nan 0.000 0.545 375 T N 0.288 114.777 114.554 -0.107 0.000 2.821 375 T HA -0.215 4.135 4.350 -0.001 0.000 0.267 375 T C 1.473 176.263 174.700 0.151 0.000 1.046 375 T CA 1.584 63.743 62.100 0.098 0.000 1.139 375 T CB -0.740 68.108 68.868 -0.032 0.000 0.871 375 T HN 0.584 nan 8.240 nan 0.000 0.454 376 Y N 1.891 122.196 120.300 0.007 0.000 2.097 376 Y HA -0.251 4.299 4.550 -0.001 0.000 0.282 376 Y C 2.736 178.772 175.900 0.227 0.000 1.152 376 Y CA 1.872 60.028 58.100 0.093 0.000 1.136 376 Y CB -0.480 38.017 38.460 0.063 0.000 0.975 376 Y HN 0.153 nan 8.280 nan 0.000 0.498 377 Q N -0.355 119.620 119.800 0.292 0.000 2.096 377 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 377 Q C 2.445 178.471 176.000 0.043 0.000 0.982 377 Q CA 1.822 57.789 55.803 0.273 0.000 0.850 377 Q CB -0.692 28.332 28.738 0.475 0.000 0.901 377 Q HN 0.661 nan 8.270 nan 0.000 0.422 378 G N 0.423 109.231 108.800 0.014 0.000 2.440 378 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 378 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 378 G C 0.958 175.808 174.900 -0.083 0.000 1.154 378 G CA 1.052 46.065 45.100 -0.146 0.000 0.767 378 G HN 0.363 nan 8.290 nan 0.000 0.552 379 D N -0.545 119.861 120.400 0.010 0.000 2.149 379 D HA -0.137 4.503 4.640 -0.001 0.000 0.198 379 D C 1.929 178.300 176.300 0.118 0.000 0.990 379 D CA 0.947 54.968 54.000 0.036 0.000 0.839 379 D CB -0.300 40.518 40.800 0.030 0.000 0.948 379 D HN 0.400 nan 8.370 nan 0.000 0.460 380 Y N 1.514 121.783 120.300 -0.052 0.000 2.114 380 Y HA -0.143 4.407 4.550 -0.001 0.000 0.284 380 Y C 2.209 177.987 175.900 -0.204 0.000 1.143 380 Y CA 1.130 59.106 58.100 -0.207 0.000 1.135 380 Y CB -0.676 37.586 38.460 -0.331 0.000 0.980 380 Y HN -0.113 nan 8.280 nan 0.000 0.499 381 I N 0.321 120.600 120.570 -0.484 0.000 2.208 381 I HA -0.348 3.822 4.170 -0.001 0.000 0.245 381 I C 2.521 178.410 176.117 -0.380 0.000 1.097 381 I CA 1.872 62.849 61.300 -0.538 0.000 1.363 381 I CB -0.519 37.219 38.000 -0.438 0.000 1.051 381 I HN 0.278 nan 8.210 nan 0.000 0.413 382 Q N 1.323 120.955 119.800 -0.280 0.000 2.096 382 Q HA -0.272 4.068 4.340 -0.001 0.000 0.204 382 Q C 1.948 177.852 176.000 -0.161 0.000 0.982 382 Q CA 1.989 57.663 55.803 -0.214 0.000 0.850 382 Q CB -0.453 28.200 28.738 -0.142 0.000 0.901 382 Q HN 0.414 nan 8.270 nan 0.000 0.422 383 N N -0.596 118.023 118.700 -0.134 0.000 2.104 383 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 383 N C 1.681 177.088 175.510 -0.173 0.000 1.024 383 N CA 1.487 54.478 53.050 -0.098 0.000 0.853 383 N CB -0.093 38.383 38.487 -0.017 0.000 1.008 383 N HN 0.349 nan 8.380 nan 0.000 0.424 384 L N 1.118 122.163 121.223 -0.297 0.000 2.072 384 L HA -0.104 4.236 4.340 -0.001 0.000 0.205 384 L C 2.380 179.173 176.870 -0.128 0.000 1.079 384 L CA 0.834 55.501 54.840 -0.287 0.000 0.752 384 L CB -0.394 41.417 42.059 -0.415 0.000 0.906 384 L HN 0.251 nan 8.230 nan 0.000 0.436 385 I N -3.906 116.587 120.570 -0.127 0.000 3.111 385 I HA -0.061 4.108 4.170 -0.001 0.000 0.272 385 I C 1.132 177.251 176.117 0.003 0.000 1.268 385 I CA 0.826 62.109 61.300 -0.027 0.000 1.467 385 I CB -0.348 37.660 38.000 0.012 0.000 1.087 385 I HN 0.055 nan 8.210 nan 0.000 0.467 386 D N 1.183 121.566 120.400 -0.029 0.000 2.347 386 D HA 0.080 4.719 4.640 -0.001 0.000 0.213 386 D C 1.955 178.274 176.300 0.031 0.000 0.985 386 D CA 0.970 54.967 54.000 -0.005 0.000 0.879 386 D CB 0.228 41.016 40.800 -0.019 0.000 0.919 386 D HN 0.458 nan 8.370 nan 0.000 0.526 387 M N -0.497 119.132 119.600 0.049 0.000 2.414 387 M HA 0.074 4.553 4.480 -0.001 0.000 0.251 387 M C 0.578 176.959 176.300 0.136 0.000 1.116 387 M CA 0.350 55.709 55.300 0.099 0.000 1.056 387 M CB 0.707 33.388 32.600 0.134 0.000 1.388 387 M HN -0.096 nan 8.290 nan 0.000 0.487 388 T N -3.335 111.307 114.554 0.146 0.000 2.888 388 T HA 0.276 4.626 4.350 -0.001 0.000 0.288 388 T C 0.125 174.938 174.700 0.188 0.000 1.063 388 T CA -0.778 61.443 62.100 0.200 0.000 1.010 388 T CB 1.484 70.540 68.868 0.313 0.000 1.214 388 T HN 0.144 nan 8.240 nan 0.000 0.533 389 D N -0.823 119.722 120.400 0.242 0.000 2.324 389 D HA -0.007 4.633 4.640 -0.001 0.000 0.235 389 D C 0.107 176.504 176.300 0.162 0.000 1.095 389 D CA -0.440 53.672 54.000 0.186 0.000 0.871 389 D CB -0.876 40.030 40.800 0.176 0.000 0.906 389 D HN 0.529 nan 8.370 nan 0.000 0.522 390 Y N 2.087 122.344 120.300 -0.072 0.000 2.717 390 Y HA 0.138 4.688 4.550 -0.001 0.000 0.330 390 Y C -1.960 173.847 175.900 -0.155 0.000 1.217 390 Y CA -1.945 55.904 58.100 -0.418 0.000 1.506 390 Y CB 0.259 38.354 38.460 -0.608 0.000 1.268 390 Y HN -0.071 nan 8.280 nan 0.000 0.561 391 P HA 0.022 nan 4.420 nan 0.000 0.267 391 P C -1.161 176.088 177.300 -0.085 0.000 1.205 391 P CA 0.084 63.026 63.100 -0.264 0.000 0.765 391 P CB 0.448 31.942 31.700 -0.343 0.000 0.828 392 S N 3.723 119.422 115.700 -0.002 0.000 2.399 392 S HA 0.486 4.956 4.470 -0.001 0.000 0.301 392 S C 0.213 174.843 174.600 0.050 0.000 1.093 392 S CA -0.689 57.516 58.200 0.009 0.000 1.077 392 S CB -0.707 62.461 63.200 -0.053 0.000 0.980 392 S HN 0.307 nan 8.310 nan 0.000 0.494 393 F N 0.284 120.235 119.950 0.001 0.000 2.352 393 F HA 0.548 5.074 4.527 -0.001 0.000 0.304 393 F C 0.451 176.271 175.800 0.034 0.000 1.215 393 F CA -1.635 56.374 58.000 0.015 0.000 1.121 393 F CB 0.026 39.048 39.000 0.037 0.000 1.329 393 F HN 0.388 nan 8.300 nan 0.000 0.528 394 D N 0.728 121.217 120.400 0.148 0.000 2.393 394 D HA 0.168 4.808 4.640 -0.001 0.000 0.232 394 D C 0.835 177.167 176.300 0.053 0.000 1.192 394 D CA 0.086 54.113 54.000 0.046 0.000 0.882 394 D CB 0.532 41.390 40.800 0.096 0.000 1.038 394 D HN 0.581 nan 8.370 nan 0.000 0.499 395 I N 5.872 126.384 120.570 -0.097 0.000 2.286 395 I HA -0.077 4.093 4.170 -0.001 0.000 0.245 395 I C -0.933 175.271 176.117 0.145 0.000 1.104 395 I CA 0.474 61.780 61.300 0.011 0.000 1.397 395 I CB -0.540 37.385 38.000 -0.126 0.000 1.072 395 I HN 0.379 nan 8.210 nan 0.000 0.417 396 P HA -0.200 nan 4.420 nan 0.000 0.215 396 P C 1.490 178.864 177.300 0.123 0.000 1.153 396 P CA 1.906 65.075 63.100 0.115 0.000 0.853 396 P CB -0.086 31.656 31.700 0.069 0.000 0.788 397 A N -0.915 121.965 122.820 0.101 0.000 1.978 397 A HA -0.181 4.139 4.320 -0.001 0.000 0.220 397 A C 2.079 179.704 177.584 0.069 0.000 1.170 397 A CA 2.353 54.441 52.037 0.085 0.000 0.636 397 A CB -1.818 17.229 19.000 0.079 0.000 0.810 397 A HN 0.225 nan 8.150 nan 0.000 0.448 398 T N 0.276 114.898 114.554 0.113 0.000 2.942 398 T HA -0.089 4.261 4.350 -0.001 0.000 0.265 398 T C 1.712 176.402 174.700 -0.017 0.000 1.062 398 T CA 1.107 63.218 62.100 0.018 0.000 1.139 398 T CB -0.360 68.639 68.868 0.220 0.000 0.883 398 T HN 0.459 nan 8.240 nan 0.000 0.468 399 N N 1.356 120.185 118.700 0.215 0.000 2.104 399 N HA -0.063 4.676 4.740 -0.001 0.000 0.190 399 N C 1.826 177.446 175.510 0.183 0.000 1.024 399 N CA 0.943 54.182 53.050 0.315 0.000 0.853 399 N CB -0.199 38.543 38.487 0.424 0.000 1.008 399 N HN 0.191 nan 8.380 nan 0.000 0.424 400 K N 0.507 120.980 120.400 0.122 0.000 2.063 400 K HA 0.008 4.328 4.320 -0.001 0.000 0.208 400 K C 2.083 178.696 176.600 0.022 0.000 1.048 400 K CA 1.091 57.431 56.287 0.088 0.000 0.928 400 K CB -1.208 31.332 32.500 0.068 0.000 0.713 400 K HN 0.260 nan 8.250 nan 0.000 0.442 401 T N 1.144 115.645 114.554 -0.087 0.000 2.746 401 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 401 T C 1.760 176.291 174.700 -0.281 0.000 1.039 401 T CA 1.199 63.166 62.100 -0.222 0.000 1.142 401 T CB -0.382 68.243 68.868 -0.405 0.000 0.866 401 T HN -0.012 nan 8.240 nan 0.000 0.444 402 F N 1.088 120.860 119.950 -0.297 0.000 2.095 402 F HA -0.024 4.502 4.527 -0.001 0.000 0.298 402 F C 2.170 177.945 175.800 -0.042 0.000 1.104 402 F CA 0.393 58.193 58.000 -0.334 0.000 1.232 402 F CB -1.046 37.288 39.000 -1.110 0.000 0.987 402 F HN 0.059 nan 8.300 nan 0.000 0.475 403 L N 0.324 121.643 121.223 0.160 0.000 2.042 403 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 403 L C 2.119 179.128 176.870 0.233 0.000 1.076 403 L CA 1.860 56.878 54.840 0.297 0.000 0.749 403 L CB -0.803 41.426 42.059 0.284 0.000 0.893 403 L HN 0.177 nan 8.230 nan 0.000 0.432 404 E N -1.383 118.880 120.200 0.106 0.000 2.077 404 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 404 E C 1.819 178.373 176.600 -0.077 0.000 0.989 404 E CA 1.490 57.869 56.400 -0.036 0.000 0.800 404 E CB -0.507 29.225 29.700 0.055 0.000 0.746 404 E HN 0.712 nan 8.360 nan 0.000 0.452 405 W N 2.503 123.765 121.300 -0.062 0.000 2.335 405 W HA -0.211 4.449 4.660 -0.001 0.000 0.311 405 W C 1.895 178.465 176.519 0.085 0.000 1.213 405 W CA 1.292 58.678 57.345 0.069 0.000 1.274 405 W CB -0.099 29.365 29.460 0.006 0.000 1.148 405 W HN -0.197 nan 8.180 nan 0.000 0.498 406 K N -0.158 120.178 120.400 -0.107 0.000 2.044 406 K HA -0.243 4.077 4.320 -0.001 0.000 0.210 406 K C 2.050 178.515 176.600 -0.225 0.000 1.049 406 K CA 2.129 58.237 56.287 -0.299 0.000 0.927 406 K CB -1.400 31.081 32.500 -0.033 0.000 0.713 406 K HN 0.451 nan 8.250 nan 0.000 0.443 407 H N -0.476 118.502 119.070 -0.154 0.000 2.290 407 H HA -0.104 4.452 4.556 -0.001 0.000 0.298 407 H C 2.206 177.492 175.328 -0.070 0.000 1.087 407 H CA 1.773 57.751 56.048 -0.116 0.000 1.291 407 H CB -0.222 29.469 29.762 -0.120 0.000 1.369 407 H HN 0.533 nan 8.280 nan 0.000 0.492 408 H N 0.462 119.556 119.070 0.041 0.000 2.422 408 H HA -0.083 4.473 4.556 -0.001 0.000 0.298 408 H C 2.312 177.608 175.328 -0.054 0.000 1.098 408 H CA 0.720 56.733 56.048 -0.059 0.000 1.315 408 H CB 0.294 29.959 29.762 -0.163 0.000 1.382 408 H HN 0.247 nan 8.280 nan 0.000 0.523 409 K N 0.846 121.180 120.400 -0.110 0.000 2.062 409 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 409 K C 2.063 178.539 176.600 -0.206 0.000 1.051 409 K CA 0.929 56.979 56.287 -0.394 0.000 0.941 409 K CB 0.096 32.117 32.500 -0.798 0.000 0.719 409 K HN 0.246 nan 8.250 nan 0.000 0.440 410 K N 1.121 121.482 120.400 -0.065 0.000 2.002 410 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 410 K C 2.055 178.635 176.600 -0.033 0.000 1.048 410 K CA 1.593 57.872 56.287 -0.013 0.000 0.930 410 K CB -0.102 32.321 32.500 -0.129 0.000 0.714 410 K HN 0.195 nan 8.250 nan 0.000 0.438 411 E N 0.479 120.679 120.200 -0.000 0.000 2.048 411 E HA -0.178 4.172 4.350 -0.001 0.000 0.202 411 E C 0.625 177.225 176.600 -0.000 0.000 1.021 411 E CA 0.964 57.380 56.400 0.027 0.000 0.825 411 E CB -0.015 29.746 29.700 0.101 0.000 0.756 411 E HN 0.106 nan 8.360 nan 0.000 0.454 412 N N -0.788 117.916 118.700 0.006 0.000 2.616 412 N HA 0.023 4.763 4.740 -0.001 0.000 0.281 412 N C -0.588 174.896 175.510 -0.043 0.000 1.145 412 N CA -0.230 52.804 53.050 -0.027 0.000 0.919 412 N CB 1.217 39.721 38.487 0.029 0.000 1.509 412 N HN -0.051 nan 8.380 nan 0.000 0.537 413 I N 2.996 123.442 120.570 -0.205 0.000 3.176 413 I HA 0.114 4.284 4.170 -0.001 0.000 0.275 413 I C 1.046 177.145 176.117 -0.030 0.000 1.298 413 I CA 1.080 62.187 61.300 -0.323 0.000 1.445 413 I CB 0.091 37.633 38.000 -0.763 0.000 1.075 413 I HN 0.608 nan 8.210 nan 0.000 0.482 414 M N -1.020 118.587 119.600 0.012 0.000 2.333 414 M HA 0.236 4.715 4.480 -0.001 0.000 0.257 414 M C 1.163 177.504 176.300 0.068 0.000 1.078 414 M CA 0.584 55.933 55.300 0.081 0.000 1.005 414 M CB -0.566 32.153 32.600 0.197 0.000 1.444 414 M HN 0.404 nan 8.290 nan 0.000 0.496 415 T N -3.446 111.136 114.554 0.046 0.000 3.332 415 T HA 0.140 4.489 4.350 -0.001 0.000 0.304 415 T C 0.997 175.723 174.700 0.045 0.000 0.971 415 T CA -0.502 61.610 62.100 0.021 0.000 0.954 415 T CB -0.978 67.927 68.868 0.062 0.000 1.175 415 T HN 0.220 nan 8.240 nan 0.000 0.519 416 F N 1.827 121.742 119.950 -0.059 0.000 2.293 416 F HA 0.333 4.860 4.527 -0.001 0.000 0.300 416 F C 1.999 177.734 175.800 -0.109 0.000 1.086 416 F CA 0.119 58.139 58.000 0.034 0.000 1.375 416 F CB -0.395 38.594 39.000 -0.018 0.000 1.045 416 F HN -0.000 nan 8.300 nan 0.000 0.516 417 R N 0.576 120.358 120.500 -1.197 0.000 2.323 417 R HA -0.043 4.296 4.340 -0.001 0.000 0.198 417 R C 0.401 176.465 176.300 -0.394 0.000 0.988 417 R CA 0.688 55.963 56.100 -1.375 0.000 1.041 417 R CB -0.419 29.104 30.300 -1.296 0.000 0.926 417 R HN 0.372 nan 8.270 nan 0.000 0.476 418 D N -0.571 119.738 120.400 -0.152 0.000 2.340 418 D HA 0.052 4.692 4.640 -0.001 0.000 0.217 418 D C 0.326 176.559 176.300 -0.112 0.000 1.081 418 D CA 0.382 54.354 54.000 -0.047 0.000 0.842 418 D CB 0.306 41.048 40.800 -0.097 0.000 0.934 418 D HN 0.259 nan 8.370 nan 0.000 0.511 419 H N -0.363 118.708 119.070 0.001 0.000 2.585 419 H HA 0.530 5.086 4.556 -0.001 0.000 0.338 419 H C -0.106 175.160 175.328 -0.103 0.000 1.295 419 H CA -0.292 55.686 56.048 -0.116 0.000 1.356 419 H CB 1.701 31.287 29.762 -0.292 0.000 1.736 419 H HN -0.199 nan 8.280 nan 0.000 0.629 420 S N -0.022 115.513 115.700 -0.275 0.000 2.540 420 S HA 0.498 4.968 4.470 -0.001 0.000 0.275 420 S C -1.535 172.714 174.600 -0.584 0.000 1.123 420 S CA -0.698 57.326 58.200 -0.293 0.000 0.907 420 S CB 1.357 64.492 63.200 -0.109 0.000 1.081 420 S HN 0.427 nan 8.310 nan 0.000 0.476 421 Y N 0.290 120.610 120.300 0.034 0.000 2.638 421 Y HA 0.639 5.188 4.550 -0.001 0.000 0.339 421 Y C 0.070 175.942 175.900 -0.048 0.000 1.084 421 Y CA -1.339 56.761 58.100 -0.001 0.000 1.068 421 Y CB 1.153 39.583 38.460 -0.051 0.000 1.294 421 Y HN 0.595 nan 8.280 nan 0.000 0.480 422 R N 0.768 121.347 120.500 0.132 0.000 2.407 422 R HA 0.532 4.871 4.340 -0.001 0.000 0.303 422 R C -0.317 175.995 176.300 0.021 0.000 0.981 422 R CA -0.476 55.655 56.100 0.051 0.000 0.905 422 R CB 1.446 31.775 30.300 0.048 0.000 1.099 422 R HN 0.737 nan 8.270 nan 0.000 0.459 423 S N 3.627 119.331 115.700 0.005 0.000 2.549 423 S HA 0.039 4.508 4.470 -0.001 0.000 0.286 423 S C 1.036 175.646 174.600 0.017 0.000 1.314 423 S CA -0.603 57.600 58.200 0.005 0.000 1.062 423 S CB 0.431 63.650 63.200 0.032 0.000 0.865 423 S HN 0.620 nan 8.310 nan 0.000 0.498 424 L N 4.805 126.035 121.223 0.012 0.000 2.592 424 L HA 0.177 4.516 4.340 -0.001 0.000 0.227 424 L C 1.505 178.413 176.870 0.063 0.000 1.127 424 L CA 0.745 55.614 54.840 0.049 0.000 0.884 424 L CB -0.914 41.196 42.059 0.085 0.000 1.065 424 L HN 0.719 nan 8.230 nan 0.000 0.457 425 M N -1.265 118.356 119.600 0.035 0.000 2.800 425 M HA 0.106 4.586 4.480 -0.001 0.000 0.257 425 M C 1.931 178.249 176.300 0.030 0.000 1.309 425 M CA 1.222 56.539 55.300 0.028 0.000 1.202 425 M CB -0.961 31.639 32.600 -0.001 0.000 1.273 425 M HN 0.264 nan 8.290 nan 0.000 0.528 426 T N -3.356 111.218 114.554 0.033 0.000 2.990 426 T HA 0.428 4.777 4.350 -0.001 0.000 0.249 426 T C 1.558 176.275 174.700 0.029 0.000 1.039 426 T CA 0.925 63.044 62.100 0.031 0.000 1.036 426 T CB 0.495 69.385 68.868 0.037 0.000 0.994 426 T HN 0.494 nan 8.240 nan 0.000 0.489 427 G N 1.661 110.479 108.800 0.030 0.000 2.241 427 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 427 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 427 G C 0.322 175.235 174.900 0.022 0.000 0.998 427 G CA 0.130 45.246 45.100 0.027 0.000 0.621 427 G HN 0.812 nan 8.290 nan 0.000 0.519 428 T N 1.443 116.009 114.554 0.021 0.000 2.933 428 T HA 0.362 4.712 4.350 -0.001 0.000 0.306 428 T C 0.422 175.127 174.700 0.007 0.000 1.045 428 T CA 0.986 63.095 62.100 0.015 0.000 1.143 428 T CB 1.312 70.191 68.868 0.018 0.000 1.003 428 T HN 0.589 nan 8.240 nan 0.000 0.540 429 M N 3.123 122.724 119.600 0.002 0.000 2.264 429 M HA 0.583 5.062 4.480 -0.001 0.000 0.352 429 M C -0.020 176.268 176.300 -0.019 0.000 1.173 429 M CA -0.497 54.801 55.300 -0.003 0.000 1.075 429 M CB 0.707 33.306 32.600 -0.001 0.000 1.621 429 M HN 0.727 nan 8.290 nan 0.000 0.457 430 A N 6.980 129.782 122.820 -0.029 0.000 2.440 430 A HA 0.603 4.922 4.320 -0.001 0.000 0.251 430 A C -2.421 175.140 177.584 -0.039 0.000 1.089 430 A CA -1.141 50.867 52.037 -0.048 0.000 0.779 430 A CB -0.906 18.058 19.000 -0.060 0.000 1.022 430 A HN 0.690 nan 8.150 nan 0.000 0.492 431 P HA 0.154 nan 4.420 nan 0.000 0.274 431 P C -0.385 176.902 177.300 -0.022 0.000 1.246 431 P CA -0.487 62.593 63.100 -0.033 0.000 0.795 431 P CB 0.548 32.226 31.700 -0.037 0.000 1.006 432 K N 0.829 121.215 120.400 -0.022 0.000 2.414 432 K HA -0.018 4.302 4.320 -0.001 0.000 0.272 432 K C 0.435 177.046 176.600 0.018 0.000 0.993 432 K CA -0.023 56.260 56.287 -0.007 0.000 0.964 432 K CB -0.018 32.465 32.500 -0.029 0.000 0.925 432 K HN 0.533 nan 8.250 nan 0.000 0.487 433 H N 1.260 120.285 119.070 -0.075 0.000 2.607 433 H HA 0.017 4.573 4.556 -0.001 0.000 0.367 433 H C 0.864 176.120 175.328 -0.120 0.000 1.181 433 H CA 0.390 56.337 56.048 -0.169 0.000 1.402 433 H CB 0.833 30.506 29.762 -0.147 0.000 1.474 433 H HN 0.729 nan 8.280 nan 0.000 0.596 434 H N -0.282 118.320 119.070 -0.782 0.000 2.545 434 H HA 0.133 4.689 4.556 -0.001 0.000 0.282 434 H C -0.386 174.736 175.328 -0.345 0.000 1.020 434 H CA 0.804 56.547 56.048 -0.508 0.000 1.243 434 H CB -0.037 29.445 29.762 -0.467 0.000 1.377 434 H HN 0.327 nan 8.280 nan 0.000 0.581 435 T N 1.096 115.467 114.554 -0.305 0.000 2.952 435 T HA 0.352 4.701 4.350 -0.001 0.000 0.305 435 T C -2.863 171.926 174.700 0.149 0.000 1.064 435 T CA -1.532 60.592 62.100 0.041 0.000 1.008 435 T CB 2.420 71.387 68.868 0.165 0.000 1.078 435 T HN -0.073 nan 8.240 nan 0.000 0.459 436 P HA 0.092 nan 4.420 nan 0.000 0.269 436 P C 0.057 177.415 177.300 0.098 0.000 1.209 436 P CA -0.426 62.731 63.100 0.096 0.000 0.776 436 P CB 0.660 32.379 31.700 0.033 0.000 0.876 437 W N 4.279 125.534 121.300 -0.074 0.000 2.321 437 W HA -0.204 4.456 4.660 -0.001 0.000 0.306 437 W C 1.714 178.083 176.519 -0.250 0.000 1.217 437 W CA 1.236 58.413 57.345 -0.280 0.000 1.257 437 W CB -0.736 28.451 29.460 -0.454 0.000 1.145 437 W HN 0.321 nan 8.180 nan 0.000 0.509 438 I N 0.660 121.064 120.570 -0.277 0.000 2.614 438 I HA -0.235 3.935 4.170 -0.001 0.000 0.258 438 I C 1.385 177.199 176.117 -0.505 0.000 1.189 438 I CA 1.985 62.980 61.300 -0.508 0.000 1.462 438 I CB -0.336 37.600 38.000 -0.106 0.000 1.092 438 I HN -0.067 nan 8.210 nan 0.000 0.442 439 D N 0.607 120.816 120.400 -0.318 0.000 2.423 439 D HA 0.249 4.889 4.640 -0.001 0.000 0.208 439 D C 1.029 177.223 176.300 -0.176 0.000 1.068 439 D CA 0.391 54.255 54.000 -0.227 0.000 0.860 439 D CB 0.283 41.018 40.800 -0.108 0.000 0.992 439 D HN 0.303 nan 8.370 nan 0.000 0.504 440 A N 1.426 124.158 122.820 -0.146 0.000 2.906 440 A HA 0.125 4.445 4.320 -0.001 0.000 0.289 440 A C 1.022 178.611 177.584 0.008 0.000 1.675 440 A CA -0.117 51.962 52.037 0.071 0.000 1.372 440 A CB -0.499 18.732 19.000 0.386 0.000 1.091 440 A HN 0.008 nan 8.150 nan 0.000 0.579 441 L N 0.421 121.616 121.223 -0.048 0.000 2.478 441 L HA 0.077 4.416 4.340 -0.001 0.000 0.223 441 L C 0.585 177.564 176.870 0.181 0.000 1.140 441 L CA 0.998 55.798 54.840 -0.066 0.000 0.842 441 L CB -0.283 41.684 42.059 -0.152 0.000 0.953 441 L HN 0.560 nan 8.230 nan 0.000 0.452 442 D N -0.535 120.015 120.400 0.249 0.000 2.392 442 D HA 0.071 4.710 4.640 -0.001 0.000 0.228 442 D C 0.477 177.008 176.300 0.384 0.000 1.074 442 D CA -0.231 53.945 54.000 0.295 0.000 0.838 442 D CB 1.218 42.153 40.800 0.225 0.000 1.067 442 D HN 0.140 nan 8.370 nan 0.000 0.511 443 D N 1.152 121.806 120.400 0.423 0.000 2.349 443 D HA -0.076 4.563 4.640 -0.001 0.000 0.224 443 D C 0.558 176.980 176.300 0.204 0.000 1.029 443 D CA -0.136 54.106 54.000 0.405 0.000 0.879 443 D CB -0.305 40.769 40.800 0.456 0.000 0.906 443 D HN 0.197 nan 8.370 nan 0.000 0.528 444 S N 0.480 116.301 115.700 0.202 0.000 2.572 444 S HA 0.040 4.509 4.470 -0.001 0.000 0.279 444 S C 1.315 176.016 174.600 0.167 0.000 1.341 444 S CA -0.881 57.417 58.200 0.164 0.000 1.043 444 S CB 1.148 64.443 63.200 0.159 0.000 0.887 444 S HN 0.119 nan 8.310 nan 0.000 0.516 445 L N 2.187 123.509 121.223 0.166 0.000 2.012 445 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 445 L C 2.272 179.272 176.870 0.217 0.000 1.073 445 L CA 2.423 57.377 54.840 0.190 0.000 0.748 445 L CB -2.082 40.106 42.059 0.215 0.000 0.891 445 L HN 1.074 nan 8.230 nan 0.000 0.431 446 E N -0.362 119.948 120.200 0.185 0.000 2.070 446 E HA -0.255 4.095 4.350 -0.001 0.000 0.197 446 E C 2.054 178.757 176.600 0.171 0.000 1.004 446 E CA 1.671 58.167 56.400 0.161 0.000 0.805 446 E CB -0.038 29.740 29.700 0.130 0.000 0.744 446 E HN 0.658 nan 8.360 nan 0.000 0.451 447 A N 0.094 123.033 122.820 0.197 0.000 1.898 447 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 447 A C 2.017 179.814 177.584 0.354 0.000 1.181 447 A CA 1.387 53.564 52.037 0.234 0.000 0.620 447 A CB -0.894 18.254 19.000 0.246 0.000 0.819 447 A HN 0.533 nan 8.150 nan 0.000 0.442 448 Y N 0.035 120.448 120.300 0.189 0.000 2.274 448 Y HA -0.046 4.504 4.550 -0.001 0.000 0.290 448 Y C 1.729 177.746 175.900 0.194 0.000 1.145 448 Y CA 1.692 59.885 58.100 0.155 0.000 1.203 448 Y CB -0.009 38.386 38.460 -0.107 0.000 0.984 448 Y HN 0.211 nan 8.280 nan 0.000 0.533 449 L N -0.719 120.638 121.223 0.224 0.000 2.554 449 L HA 0.088 4.427 4.340 -0.001 0.000 0.225 449 L C 1.530 178.451 176.870 0.086 0.000 1.104 449 L CA 0.257 55.170 54.840 0.121 0.000 0.866 449 L CB -0.326 41.829 42.059 0.161 0.000 1.047 449 L HN 0.123 nan 8.230 nan 0.000 0.468 450 S N 0.011 115.763 115.700 0.087 0.000 2.625 450 S HA 0.006 4.476 4.470 -0.001 0.000 0.258 450 S C 0.189 174.758 174.600 -0.051 0.000 1.256 450 S CA -0.056 58.151 58.200 0.012 0.000 0.983 450 S CB 0.488 63.681 63.200 -0.011 0.000 1.032 450 S HN 0.309 nan 8.310 nan 0.000 0.572 451 D N -1.000 119.327 120.400 -0.122 0.000 2.891 451 D HA 0.475 5.115 4.640 -0.001 0.000 0.312 451 D C -0.245 175.872 176.300 -0.306 0.000 1.354 451 D CA -0.436 53.456 54.000 -0.180 0.000 0.838 451 D CB 0.109 40.858 40.800 -0.086 0.000 1.117 451 D HN 0.438 nan 8.370 nan 0.000 0.473 452 K N 0.000 120.076 120.400 -0.541 0.000 2.780 452 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 452 K CA 0.000 56.005 56.287 -0.470 0.000 0.838 452 K CB 0.000 32.363 32.500 -0.228 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543