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 2c7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEIKDKQLT GLRFIDLFAG LGGFRLALES CGAECVYSNE WDKYAQEVYE DATA SEQUENCE MNFGEKPEGD ITQVNEKTIP DHDILCAGFP CQAFSISGKQ KGFEDSRGTL DATA SEQUENCE FFDIARIVRE KKPKVVFMEN VKNFASHDNG NTLEVVKNTM NELDYSFHAK DATA SEQUENCE VLNALDYGIP QKRERIYMIC FRNDLNIQNF QFPKPFELNT FVKDLLLPDS DATA SEQUENCE EVEHLVIDRK DLVMTNQEIE QTTPKTVRLG IVGKGGQGER IYSTRGIAIT DATA SEQUENCE LSAYGGGIFA KTGGYLVNGK TRKLHPRECA RVMGYPDSYK VHPSTSQAYK DATA SEQUENCE QFGNSVVINV LQYIAYNIGS SLNFKPY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 I N -1.536 118.964 120.570 -0.118 0.000 3.062 2 I HA 0.943 5.113 4.170 -0.001 0.000 0.316 2 I C 0.072 176.144 176.117 -0.075 0.000 1.041 2 I CA -0.397 60.850 61.300 -0.088 0.000 1.069 2 I CB 1.563 39.500 38.000 -0.106 0.000 1.300 2 I HN 0.971 nan 8.210 nan 0.000 0.518 3 E N 3.389 123.558 120.200 -0.050 0.000 2.301 3 E HA 0.545 4.894 4.350 -0.001 0.000 0.275 3 E C -0.783 175.798 176.600 -0.032 0.000 1.030 3 E CA -0.660 55.722 56.400 -0.030 0.000 0.852 3 E CB 1.214 30.904 29.700 -0.016 0.000 1.060 3 E HN 0.500 nan 8.360 nan 0.000 0.401 4 I N 3.189 123.759 120.570 -0.002 0.000 2.390 4 I HA 0.224 4.393 4.170 -0.001 0.000 0.283 4 I C 0.908 177.065 176.117 0.066 0.000 1.016 4 I CA -0.474 60.847 61.300 0.036 0.000 1.151 4 I CB 1.008 39.059 38.000 0.084 0.000 1.293 4 I HN 0.708 nan 8.210 nan 0.000 0.458 5 K N 2.755 123.193 120.400 0.062 0.000 2.031 5 K HA -0.013 4.307 4.320 -0.001 0.000 0.205 5 K C -0.029 176.628 176.600 0.096 0.000 1.049 5 K CA 0.896 57.221 56.287 0.064 0.000 0.939 5 K CB 0.253 32.779 32.500 0.043 0.000 0.717 5 K HN 0.535 nan 8.250 nan 0.000 0.438 6 D N 2.597 123.095 120.400 0.163 0.000 2.411 6 D HA 0.041 4.681 4.640 -0.001 0.000 0.225 6 D C -0.501 175.881 176.300 0.138 0.000 1.156 6 D CA 0.006 54.100 54.000 0.157 0.000 0.874 6 D CB 1.004 41.930 40.800 0.210 0.000 1.034 6 D HN -0.129 nan 8.370 nan 0.000 0.502 7 K N 2.938 123.379 120.400 0.068 0.000 2.054 7 K HA 0.005 4.325 4.320 -0.001 0.000 0.242 7 K C 1.304 177.888 176.600 -0.026 0.000 1.157 7 K CA -0.121 56.189 56.287 0.038 0.000 1.079 7 K CB 0.439 32.964 32.500 0.042 0.000 1.331 7 K HN 0.331 nan 8.250 nan 0.000 0.317 8 Q N 0.578 120.303 119.800 -0.124 0.000 2.234 8 Q HA -0.090 4.249 4.340 -0.001 0.000 0.206 8 Q C 1.197 177.137 176.000 -0.099 0.000 0.980 8 Q CA 1.126 56.804 55.803 -0.208 0.000 0.869 8 Q CB 0.115 28.559 28.738 -0.491 0.000 0.912 8 Q HN 0.512 nan 8.270 nan 0.000 0.436 9 L N 0.704 121.899 121.223 -0.047 0.000 2.700 9 L HA 0.140 4.479 4.340 -0.001 0.000 0.234 9 L C 0.280 177.172 176.870 0.037 0.000 1.156 9 L CA -0.289 54.551 54.840 0.001 0.000 0.946 9 L CB 0.113 42.175 42.059 0.005 0.000 1.216 9 L HN -0.116 nan 8.230 nan 0.000 0.493 10 T N 0.787 115.358 114.554 0.028 0.000 2.908 10 T HA 0.211 4.560 4.350 -0.001 0.000 0.301 10 T C 1.289 176.017 174.700 0.048 0.000 1.019 10 T CA 1.212 63.338 62.100 0.044 0.000 1.152 10 T CB 0.918 69.805 68.868 0.032 0.000 0.966 10 T HN 0.640 nan 8.240 nan 0.000 0.540 11 G N 2.428 111.265 108.800 0.062 0.000 2.176 11 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 11 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 11 G C 0.079 175.023 174.900 0.074 0.000 0.979 11 G CA -0.236 44.899 45.100 0.058 0.000 0.641 11 G HN 0.656 nan 8.290 nan 0.000 0.530 12 L N 0.388 121.670 121.223 0.099 0.000 2.325 12 L HA 0.677 5.016 4.340 -0.001 0.000 0.279 12 L C 0.836 177.825 176.870 0.198 0.000 1.054 12 L CA -0.936 53.982 54.840 0.130 0.000 0.804 12 L CB 1.317 43.450 42.059 0.124 0.000 1.200 12 L HN 0.106 nan 8.230 nan 0.000 0.436 13 R N 2.496 123.114 120.500 0.197 0.000 2.532 13 R HA 0.680 5.020 4.340 -0.001 0.000 0.295 13 R C -1.058 175.440 176.300 0.331 0.000 0.968 13 R CA -0.448 55.777 56.100 0.209 0.000 0.916 13 R CB 1.708 32.084 30.300 0.126 0.000 1.124 13 R HN 0.444 nan 8.270 nan 0.000 0.463 14 F N 0.566 120.587 119.950 0.118 0.000 2.643 14 F HA 0.682 5.209 4.527 -0.001 0.000 0.314 14 F C -0.910 174.901 175.800 0.019 0.000 1.096 14 F CA -1.714 56.353 58.000 0.111 0.000 0.953 14 F CB 1.030 40.095 39.000 0.109 0.000 1.345 14 F HN 0.418 nan 8.300 nan 0.000 0.468 15 I N -0.382 120.168 120.570 -0.033 0.000 2.603 15 I HA 0.638 4.808 4.170 -0.001 0.000 0.300 15 I C -1.374 174.735 176.117 -0.014 0.000 1.017 15 I CA -0.609 60.582 61.300 -0.181 0.000 1.098 15 I CB 2.054 39.860 38.000 -0.323 0.000 1.279 15 I HN 0.605 nan 8.210 nan 0.000 0.437 16 D N 5.990 126.333 120.400 -0.094 0.000 2.485 16 D HA 0.426 5.065 4.640 -0.001 0.000 0.256 16 D C -0.592 175.592 176.300 -0.194 0.000 1.141 16 D CA -0.233 53.736 54.000 -0.051 0.000 0.942 16 D CB 0.493 41.298 40.800 0.008 0.000 1.003 16 D HN 0.518 nan 8.370 nan 0.000 0.507 17 L N 2.403 123.508 121.223 -0.198 0.000 2.395 17 L HA 0.306 4.646 4.340 -0.001 0.000 0.269 17 L C 0.496 177.232 176.870 -0.223 0.000 1.133 17 L CA -0.885 53.746 54.840 -0.348 0.000 0.812 17 L CB 0.333 42.179 42.059 -0.355 0.000 1.125 17 L HN 0.330 nan 8.230 nan 0.000 0.452 18 F N 0.403 120.273 119.950 -0.135 0.000 3.004 18 F HA -0.304 4.223 4.527 -0.001 0.000 0.264 18 F C 1.591 177.364 175.800 -0.044 0.000 0.979 18 F CA 0.532 58.480 58.000 -0.087 0.000 0.896 18 F CB -1.929 37.045 39.000 -0.043 0.000 0.813 18 F HN 0.628 nan 8.300 nan 0.000 0.804 19 A N 0.263 123.060 122.820 -0.039 0.000 1.927 19 A HA 0.152 4.472 4.320 -0.001 0.000 0.220 19 A C 2.594 180.287 177.584 0.182 0.000 1.185 19 A CA 2.546 54.590 52.037 0.012 0.000 0.639 19 A CB -1.120 17.682 19.000 -0.331 0.000 0.820 19 A HN 1.955 nan 8.150 nan 0.000 0.451 20 G N -1.211 107.677 108.800 0.146 0.000 2.629 20 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.313 20 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.313 20 G C 0.849 175.937 174.900 0.313 0.000 1.217 20 G CA 0.610 45.826 45.100 0.193 0.000 0.994 20 G HN 0.815 nan 8.290 nan 0.000 0.549 21 L N 2.109 123.502 121.223 0.284 0.000 2.492 21 L HA 0.379 4.719 4.340 -0.001 0.000 0.223 21 L C 2.226 179.483 176.870 0.645 0.000 1.132 21 L CA 1.070 56.133 54.840 0.371 0.000 0.850 21 L CB -0.299 41.749 42.059 -0.017 0.000 0.966 21 L HN 1.983 nan 8.230 nan 0.000 0.454 22 G N -0.574 108.580 108.800 0.590 0.000 2.140 22 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.211 22 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.211 22 G C 0.846 175.971 174.900 0.375 0.000 1.013 22 G CA 0.060 45.480 45.100 0.534 0.000 0.705 22 G HN 0.402 nan 8.290 nan 0.000 0.508 23 G N 0.113 109.101 108.800 0.314 0.000 2.440 23 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.218 23 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.218 23 G C 1.461 176.338 174.900 -0.039 0.000 1.154 23 G CA 1.573 46.703 45.100 0.050 0.000 0.767 23 G HN 0.505 nan 8.290 nan 0.000 0.552 24 F N 0.487 120.448 119.950 0.017 0.000 2.216 24 F HA 0.049 4.576 4.527 -0.001 0.000 0.300 24 F C 2.749 178.531 175.800 -0.029 0.000 1.085 24 F CA 1.444 59.415 58.000 -0.048 0.000 1.326 24 F CB -0.097 38.871 39.000 -0.053 0.000 1.027 24 F HN 0.041 nan 8.300 nan 0.000 0.497 25 R N 0.585 121.246 120.500 0.268 0.000 2.066 25 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 25 R C 2.143 178.542 176.300 0.165 0.000 1.131 25 R CA 1.254 57.509 56.100 0.258 0.000 0.955 25 R CB -0.434 29.808 30.300 -0.097 0.000 0.851 25 R HN 0.281 nan 8.270 nan 0.000 0.432 26 L N 0.251 121.570 121.223 0.160 0.000 2.012 26 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 26 L C 2.725 179.600 176.870 0.008 0.000 1.073 26 L CA 1.438 56.356 54.840 0.130 0.000 0.748 26 L CB -0.681 41.395 42.059 0.030 0.000 0.891 26 L HN 0.357 nan 8.230 nan 0.000 0.431 27 A N 0.066 122.843 122.820 -0.073 0.000 1.851 27 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 27 A C 2.136 179.667 177.584 -0.088 0.000 1.195 27 A CA 1.723 53.695 52.037 -0.109 0.000 0.622 27 A CB -0.738 18.166 19.000 -0.160 0.000 0.831 27 A HN 0.273 nan 8.150 nan 0.000 0.444 28 L N -0.177 120.945 121.223 -0.169 0.000 2.093 28 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 28 L C 2.409 179.203 176.870 -0.126 0.000 1.085 28 L CA 1.825 56.486 54.840 -0.298 0.000 0.755 28 L CB -0.620 40.869 42.059 -0.950 0.000 0.904 28 L HN 0.461 nan 8.230 nan 0.000 0.435 29 E N -0.838 119.371 120.200 0.016 0.000 2.150 29 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 29 E C 2.240 178.892 176.600 0.088 0.000 0.985 29 E CA 1.279 57.766 56.400 0.145 0.000 0.814 29 E CB -0.131 29.702 29.700 0.223 0.000 0.752 29 E HN 0.581 nan 8.360 nan 0.000 0.466 30 S N -0.076 115.653 115.700 0.049 0.000 2.447 30 S HA -0.112 4.358 4.470 -0.001 0.000 0.233 30 S C 1.898 176.525 174.600 0.045 0.000 1.006 30 S CA 0.686 58.909 58.200 0.037 0.000 0.957 30 S CB -0.224 62.975 63.200 -0.001 0.000 0.773 30 S HN 0.258 nan 8.310 nan 0.000 0.507 31 C N 1.036 120.359 119.300 0.038 0.000 2.791 31 C HA 0.655 5.114 4.460 -0.001 0.000 0.270 31 C C 2.011 177.027 174.990 0.043 0.000 1.257 31 C CA -0.192 58.856 59.018 0.051 0.000 1.699 31 C CB -1.017 26.742 27.740 0.033 0.000 1.904 31 C HN 0.878 nan 8.230 nan 0.000 0.603 32 G N 0.435 109.272 108.800 0.061 0.000 2.195 32 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.224 32 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.224 32 G C 0.202 175.167 174.900 0.108 0.000 0.990 32 G CA 0.132 45.277 45.100 0.075 0.000 0.639 32 G HN 0.828 nan 8.290 nan 0.000 0.514 33 A N 0.002 122.900 122.820 0.130 0.000 2.366 33 A HA 0.651 4.970 4.320 -0.001 0.000 0.249 33 A C 0.375 178.194 177.584 0.393 0.000 1.084 33 A CA 0.633 52.816 52.037 0.243 0.000 0.794 33 A CB 0.563 19.682 19.000 0.198 0.000 1.034 33 A HN 0.608 nan 8.150 nan 0.000 0.491 34 E N 0.452 120.879 120.200 0.379 0.000 2.158 34 E HA 0.369 4.719 4.350 -0.001 0.000 0.271 34 E C -1.190 175.340 176.600 -0.117 0.000 0.911 34 E CA -0.605 55.908 56.400 0.188 0.000 0.767 34 E CB 1.298 31.055 29.700 0.095 0.000 1.120 34 E HN 0.724 nan 8.360 nan 0.000 0.405 35 C N 5.219 124.260 119.300 -0.433 0.000 2.499 35 C HA 0.311 4.771 4.460 -0.001 0.000 0.386 35 C C 1.320 176.054 174.990 -0.427 0.000 1.293 35 C CA -0.269 58.138 59.018 -1.019 0.000 1.884 35 C CB -0.654 26.594 27.740 -0.820 0.000 2.509 35 C HN 0.671 nan 8.230 nan 0.000 0.566 36 V N 3.612 123.315 119.914 -0.351 0.000 3.477 36 V HA 0.409 4.529 4.120 -0.001 0.000 0.297 36 V C -0.274 175.811 176.094 -0.015 0.000 1.433 36 V CA -0.033 62.194 62.300 -0.123 0.000 1.052 36 V CB -0.950 30.843 31.823 -0.049 0.000 0.895 36 V HN 0.860 nan 8.190 nan 0.000 0.438 37 Y N 0.649 120.794 120.300 -0.258 0.000 2.522 37 Y HA 0.609 5.159 4.550 -0.001 0.000 0.326 37 Y C -0.963 174.792 175.900 -0.243 0.000 1.198 37 Y CA -0.200 57.770 58.100 -0.215 0.000 1.112 37 Y CB 1.525 39.856 38.460 -0.216 0.000 1.342 37 Y HN 0.248 nan 8.280 nan 0.000 0.460 38 S N 5.448 120.570 115.700 -0.963 0.000 2.549 38 S HA 0.651 5.121 4.470 -0.001 0.000 0.280 38 S C -1.919 172.031 174.600 -1.084 0.000 1.109 38 S CA -0.848 56.864 58.200 -0.814 0.000 0.905 38 S CB 2.296 65.140 63.200 -0.593 0.000 1.081 38 S HN 0.791 nan 8.310 nan 0.000 0.477 39 N N 0.876 119.122 118.700 -0.756 0.000 2.397 39 N HA 0.484 5.224 4.740 -0.001 0.000 0.291 39 N C -2.017 173.230 175.510 -0.438 0.000 1.065 39 N CA -0.073 52.630 53.050 -0.578 0.000 0.884 39 N CB 2.238 40.454 38.487 -0.451 0.000 1.551 39 N HN 0.873 nan 8.380 nan 0.000 0.487 40 E N 3.401 123.423 120.200 -0.297 0.000 2.506 40 E HA 0.183 4.532 4.350 -0.001 0.000 0.308 40 E C -0.404 176.234 176.600 0.064 0.000 0.931 40 E CA -0.638 55.686 56.400 -0.127 0.000 0.800 40 E CB -0.022 29.584 29.700 -0.156 0.000 1.292 40 E HN 0.523 nan 8.360 nan 0.000 0.401 41 W N 4.513 125.773 121.300 -0.066 0.000 3.197 41 W HA 0.374 5.033 4.660 -0.001 0.000 0.274 41 W C -0.135 176.367 176.519 -0.028 0.000 1.297 41 W CA -0.112 57.207 57.345 -0.043 0.000 1.662 41 W CB -0.319 29.136 29.460 -0.009 0.000 1.106 41 W HN 0.488 nan 8.180 nan 0.000 0.663 42 D N 2.784 123.378 120.400 0.324 0.000 2.343 42 D HA -0.034 4.605 4.640 -0.001 0.000 0.255 42 D C 1.289 177.568 176.300 -0.035 0.000 1.187 42 D CA 0.155 54.193 54.000 0.063 0.000 0.875 42 D CB 1.451 42.350 40.800 0.167 0.000 1.136 42 D HN 0.044 nan 8.370 nan 0.000 0.469 43 K N 3.491 123.772 120.400 -0.199 0.000 2.059 43 K HA -0.261 4.059 4.320 -0.001 0.000 0.212 43 K C 1.250 177.645 176.600 -0.342 0.000 1.050 43 K CA 1.641 57.722 56.287 -0.343 0.000 0.927 43 K CB -0.098 32.035 32.500 -0.613 0.000 0.714 43 K HN 0.524 nan 8.250 nan 0.000 0.447 44 Y N 0.056 120.333 120.300 -0.038 0.000 2.263 44 Y HA -0.016 4.534 4.550 -0.001 0.000 0.292 44 Y C 2.414 178.282 175.900 -0.053 0.000 1.130 44 Y CA 0.891 58.922 58.100 -0.115 0.000 1.179 44 Y CB -0.578 37.654 38.460 -0.381 0.000 0.998 44 Y HN 0.198 nan 8.280 nan 0.000 0.532 45 A N 0.165 123.047 122.820 0.103 0.000 1.930 45 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 45 A C 2.102 179.793 177.584 0.178 0.000 1.175 45 A CA 1.634 53.750 52.037 0.131 0.000 0.627 45 A CB -0.643 18.431 19.000 0.123 0.000 0.815 45 A HN 0.529 nan 8.150 nan 0.000 0.443 46 Q N -0.400 119.464 119.800 0.108 0.000 2.124 46 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 46 Q C 1.923 178.024 176.000 0.167 0.000 0.977 46 Q CA 1.614 57.478 55.803 0.101 0.000 0.850 46 Q CB -0.204 28.546 28.738 0.020 0.000 0.901 46 Q HN 0.784 nan 8.270 nan 0.000 0.429 47 E N 0.194 120.493 120.200 0.166 0.000 2.047 47 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 47 E C 2.128 178.850 176.600 0.203 0.000 0.987 47 E CA 1.212 57.722 56.400 0.183 0.000 0.799 47 E CB -0.143 29.713 29.700 0.259 0.000 0.752 47 E HN 0.114 nan 8.360 nan 0.000 0.449 48 V N 0.439 120.534 119.914 0.301 0.000 2.515 48 V HA -0.240 3.879 4.120 -0.001 0.000 0.250 48 V C 1.910 178.113 176.094 0.181 0.000 1.058 48 V CA 1.555 63.985 62.300 0.215 0.000 1.064 48 V CB -0.376 31.610 31.823 0.272 0.000 0.675 48 V HN 0.300 nan 8.190 nan 0.000 0.461 49 Y N 1.204 121.607 120.300 0.173 0.000 2.200 49 Y HA -0.221 4.329 4.550 -0.001 0.000 0.290 49 Y C 2.556 178.579 175.900 0.205 0.000 1.137 49 Y CA 2.473 60.736 58.100 0.271 0.000 1.163 49 Y CB -0.063 38.537 38.460 0.233 0.000 0.988 49 Y HN 0.471 nan 8.280 nan 0.000 0.518 50 E N -0.279 120.096 120.200 0.293 0.000 2.106 50 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 50 E C 2.104 178.712 176.600 0.014 0.000 0.984 50 E CA 1.496 57.993 56.400 0.162 0.000 0.806 50 E CB -0.206 29.569 29.700 0.125 0.000 0.750 50 E HN 0.511 nan 8.360 nan 0.000 0.458 51 M N 0.370 119.946 119.600 -0.039 0.000 2.213 51 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 51 M C 1.634 177.770 176.300 -0.273 0.000 1.062 51 M CA 1.158 56.376 55.300 -0.136 0.000 1.105 51 M CB -0.070 32.440 32.600 -0.151 0.000 1.385 51 M HN 0.153 nan 8.290 nan 0.000 0.417 52 N N -1.067 117.376 118.700 -0.429 0.000 2.415 52 N HA 0.065 4.804 4.740 -0.001 0.000 0.174 52 N C 0.786 175.746 175.510 -0.917 0.000 1.048 52 N CA 0.978 53.551 53.050 -0.795 0.000 0.895 52 N CB 0.456 38.194 38.487 -1.249 0.000 1.036 52 N HN 0.285 nan 8.380 nan 0.000 0.449 53 F N -0.550 119.262 119.950 -0.230 0.000 2.767 53 F HA 0.350 4.877 4.527 -0.001 0.000 0.323 53 F C 1.586 177.341 175.800 -0.075 0.000 1.091 53 F CA 0.009 57.899 58.000 -0.184 0.000 1.192 53 F CB 0.408 39.192 39.000 -0.359 0.000 1.056 53 F HN -0.042 nan 8.300 nan 0.000 0.571 54 G N 1.229 110.070 108.800 0.067 0.000 2.162 54 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 54 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 54 G C 0.038 174.999 174.900 0.102 0.000 0.976 54 G CA 0.461 45.599 45.100 0.064 0.000 0.655 54 G HN 0.500 nan 8.290 nan 0.000 0.533 55 E N -0.959 119.346 120.200 0.175 0.000 2.343 55 E HA 0.692 5.041 4.350 -0.001 0.000 0.270 55 E C -0.549 176.169 176.600 0.198 0.000 0.895 55 E CA -1.347 55.147 56.400 0.156 0.000 0.767 55 E CB 1.657 31.442 29.700 0.141 0.000 1.248 55 E HN 0.166 nan 8.360 nan 0.000 0.440 56 K N 3.001 123.456 120.400 0.092 0.000 2.253 56 K HA 0.337 4.657 4.320 -0.001 0.000 0.277 56 K C -2.390 174.177 176.600 -0.053 0.000 1.053 56 K CA -1.966 54.350 56.287 0.049 0.000 0.892 56 K CB 0.707 33.220 32.500 0.022 0.000 1.102 56 K HN 0.314 nan 8.250 nan 0.000 0.469 57 P HA -0.064 nan 4.420 nan 0.000 0.269 57 P C -0.923 176.233 177.300 -0.239 0.000 1.215 57 P CA -0.197 62.694 63.100 -0.348 0.000 0.780 57 P CB 0.599 31.972 31.700 -0.544 0.000 0.898 58 E N 0.861 120.882 120.200 -0.297 0.000 2.383 58 E HA 0.312 4.662 4.350 -0.001 0.000 0.264 58 E C 0.585 177.124 176.600 -0.102 0.000 1.050 58 E CA -0.514 55.801 56.400 -0.142 0.000 0.896 58 E CB 0.309 29.974 29.700 -0.059 0.000 0.982 58 E HN 0.529 nan 8.360 nan 0.000 0.424 59 G N 2.120 110.913 108.800 -0.012 0.000 2.516 59 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.276 59 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.276 59 G C -0.436 174.504 174.900 0.067 0.000 1.390 59 G CA -0.315 44.825 45.100 0.066 0.000 1.050 59 G HN 0.775 nan 8.290 nan 0.000 0.519 60 D N -0.881 119.640 120.400 0.201 0.000 7.447 60 D HA -0.171 4.469 4.640 -0.001 0.000 0.144 60 D C 1.417 177.691 176.300 -0.043 0.000 1.224 60 D CA 0.087 54.161 54.000 0.123 0.000 0.817 60 D CB -0.056 40.923 40.800 0.299 0.000 1.592 60 D HN 0.219 nan 8.370 nan 0.000 0.920 61 I N 3.603 124.057 120.570 -0.192 0.000 2.454 61 I HA -0.241 3.928 4.170 -0.001 0.000 0.254 61 I C 2.366 178.420 176.117 -0.106 0.000 1.156 61 I CA 1.968 63.156 61.300 -0.187 0.000 1.433 61 I CB -0.250 37.532 38.000 -0.363 0.000 1.082 61 I HN 0.598 nan 8.210 nan 0.000 0.432 62 T N -2.415 112.090 114.554 -0.082 0.000 3.072 62 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 62 T C 1.435 176.133 174.700 -0.004 0.000 1.127 62 T CA 0.765 62.849 62.100 -0.027 0.000 1.107 62 T CB -0.191 68.678 68.868 0.002 0.000 0.910 62 T HN 0.344 nan 8.240 nan 0.000 0.513 63 Q N 0.410 120.212 119.800 0.002 0.000 2.217 63 Q HA 0.372 4.712 4.340 -0.001 0.000 0.217 63 Q C 0.050 176.049 176.000 -0.002 0.000 0.844 63 Q CA -0.028 55.784 55.803 0.014 0.000 0.957 63 Q CB 0.862 29.625 28.738 0.041 0.000 1.127 63 Q HN 0.425 nan 8.270 nan 0.000 0.503 64 V N 2.967 122.869 119.914 -0.019 0.000 2.461 64 V HA 0.138 4.258 4.120 -0.001 0.000 0.275 64 V C 0.495 176.559 176.094 -0.050 0.000 1.047 64 V CA -0.780 61.502 62.300 -0.030 0.000 0.955 64 V CB 1.202 33.007 31.823 -0.031 0.000 0.988 64 V HN 0.192 nan 8.190 nan 0.000 0.471 65 N N 4.712 123.382 118.700 -0.050 0.000 2.416 65 N HA -0.004 4.736 4.740 -0.001 0.000 0.265 65 N C 1.461 176.920 175.510 -0.085 0.000 1.195 65 N CA -0.131 52.886 53.050 -0.056 0.000 0.943 65 N CB 0.996 39.456 38.487 -0.045 0.000 1.115 65 N HN 0.816 nan 8.380 nan 0.000 0.481 66 E N 4.175 124.324 120.200 -0.085 0.000 2.273 66 E HA -0.239 4.110 4.350 -0.001 0.000 0.198 66 E C 0.324 176.864 176.600 -0.101 0.000 1.002 66 E CA 1.358 57.696 56.400 -0.104 0.000 0.828 66 E CB -0.103 29.549 29.700 -0.080 0.000 0.747 66 E HN 0.606 nan 8.360 nan 0.000 0.491 67 K N 0.598 120.951 120.400 -0.079 0.000 2.365 67 K HA -0.028 4.291 4.320 -0.001 0.000 0.199 67 K C 2.112 178.662 176.600 -0.084 0.000 1.045 67 K CA 1.456 57.702 56.287 -0.068 0.000 0.962 67 K CB -0.059 32.412 32.500 -0.049 0.000 0.759 67 K HN 0.350 nan 8.250 nan 0.000 0.469 68 T N -1.303 113.187 114.554 -0.107 0.000 3.100 68 T HA 0.155 4.505 4.350 -0.001 0.000 0.253 68 T C 0.764 175.342 174.700 -0.203 0.000 1.118 68 T CA -0.150 61.879 62.100 -0.118 0.000 1.058 68 T CB -0.190 68.621 68.868 -0.094 0.000 0.953 68 T HN -0.051 nan 8.240 nan 0.000 0.515 69 I N 3.097 123.500 120.570 -0.278 0.000 2.471 69 I HA 0.267 4.437 4.170 -0.001 0.000 0.286 69 I C -2.209 173.763 176.117 -0.242 0.000 1.079 69 I CA -2.667 58.350 61.300 -0.470 0.000 1.398 69 I CB 0.896 38.593 38.000 -0.505 0.000 1.403 69 I HN 0.003 nan 8.210 nan 0.000 0.530 70 P HA -0.041 nan 4.420 nan 0.000 0.266 70 P C -0.892 176.449 177.300 0.068 0.000 1.193 70 P CA -0.054 63.013 63.100 -0.055 0.000 0.770 70 P CB 0.349 32.031 31.700 -0.031 0.000 0.836 71 D N 1.699 122.129 120.400 0.050 0.000 2.443 71 D HA 0.102 4.742 4.640 -0.001 0.000 0.239 71 D C 0.370 176.745 176.300 0.125 0.000 1.136 71 D CA 0.908 54.934 54.000 0.044 0.000 0.879 71 D CB 0.122 40.918 40.800 -0.006 0.000 1.195 71 D HN 0.608 nan 8.370 nan 0.000 0.443 72 H N -2.503 116.570 119.070 0.005 0.000 3.017 72 H HA 0.352 4.908 4.556 -0.001 0.000 0.346 72 H C -0.596 174.772 175.328 0.065 0.000 1.286 72 H CA -0.787 55.283 56.048 0.036 0.000 1.120 72 H CB 1.178 30.962 29.762 0.037 0.000 1.860 72 H HN 0.020 nan 8.280 nan 0.000 0.542 73 D N 0.439 120.923 120.400 0.141 0.000 2.324 73 D HA 0.169 4.809 4.640 -0.001 0.000 0.212 73 D C 0.206 176.607 176.300 0.169 0.000 0.984 73 D CA 0.920 54.980 54.000 0.100 0.000 0.885 73 D CB 1.265 42.136 40.800 0.118 0.000 0.996 73 D HN 0.366 nan 8.370 nan 0.000 0.505 74 I N 1.565 122.323 120.570 0.314 0.000 2.499 74 I HA 0.253 4.422 4.170 -0.001 0.000 0.288 74 I C -0.858 175.501 176.117 0.403 0.000 1.048 74 I CA -0.735 60.747 61.300 0.303 0.000 1.062 74 I CB 3.096 41.238 38.000 0.238 0.000 1.238 74 I HN -0.203 nan 8.210 nan 0.000 0.426 75 L N 6.326 127.728 121.223 0.299 0.000 2.272 75 L HA 0.571 4.911 4.340 -0.001 0.000 0.289 75 L C -0.906 176.004 176.870 0.066 0.000 1.032 75 L CA -0.114 54.826 54.840 0.166 0.000 0.810 75 L CB 0.827 42.988 42.059 0.169 0.000 1.205 75 L HN 0.691 nan 8.230 nan 0.000 0.422 76 C N 4.686 123.964 119.300 -0.037 0.000 2.355 76 C HA 0.903 5.363 4.460 -0.001 0.000 0.332 76 C C 0.227 174.921 174.990 -0.494 0.000 1.255 76 C CA -0.513 58.281 59.018 -0.374 0.000 1.792 76 C CB 0.686 28.167 27.740 -0.433 0.000 2.300 76 C HN 0.909 nan 8.230 nan 0.000 0.515 77 A N 1.882 124.301 122.820 -0.668 0.000 2.550 77 A HA 0.642 4.962 4.320 -0.001 0.000 0.282 77 A C -0.275 177.213 177.584 -0.160 0.000 1.071 77 A CA -0.098 51.807 52.037 -0.220 0.000 0.838 77 A CB 0.280 19.370 19.000 0.150 0.000 1.361 77 A HN 1.176 nan 8.150 nan 0.000 0.408 78 G N 2.703 111.443 108.800 -0.100 0.000 2.922 78 G HA2 0.535 4.495 3.960 -0.001 0.000 0.335 78 G HA3 0.535 4.495 3.960 -0.001 0.000 0.335 78 G C -0.004 174.829 174.900 -0.111 0.000 1.016 78 G CA -0.438 44.663 45.100 0.001 0.000 1.306 78 G HN 0.935 nan 8.290 nan 0.000 0.465 79 F N 1.809 121.515 119.950 -0.406 0.000 2.403 79 F HA 0.623 5.150 4.527 -0.001 0.000 0.320 79 F C -2.195 173.352 175.800 -0.422 0.000 1.176 79 F CA -3.738 53.783 58.000 -0.798 0.000 1.206 79 F CB -0.662 37.778 39.000 -0.933 0.000 1.235 79 F HN 0.084 nan 8.300 nan 0.000 0.565 80 P HA -0.047 nan 4.420 nan 0.000 0.264 80 P C 0.250 177.551 177.300 0.002 0.000 1.173 80 P CA 0.303 63.375 63.100 -0.048 0.000 0.761 80 P CB 0.235 31.959 31.700 0.039 0.000 0.794 81 C N 0.795 120.110 119.300 0.026 0.000 3.491 81 C HA 0.227 4.687 4.460 -0.001 0.000 0.298 81 C C 1.816 176.848 174.990 0.071 0.000 1.424 81 C CA -0.036 59.036 59.018 0.090 0.000 1.772 81 C CB -1.056 26.668 27.740 -0.027 0.000 2.447 81 C HN 0.423 nan 8.230 nan 0.000 0.670 82 Q N 2.818 122.633 119.800 0.025 0.000 2.152 82 Q HA -0.030 4.309 4.340 -0.001 0.000 0.206 82 Q C 2.358 178.265 176.000 -0.156 0.000 0.985 82 Q CA 2.461 58.239 55.803 -0.042 0.000 0.863 82 Q CB -0.379 28.316 28.738 -0.072 0.000 0.904 82 Q HN 0.817 nan 8.270 nan 0.000 0.422 83 A N -1.077 121.557 122.820 -0.310 0.000 2.206 83 A HA 0.017 4.337 4.320 -0.001 0.000 0.211 83 A C 1.034 178.008 177.584 -1.016 0.000 1.158 83 A CA 0.678 52.326 52.037 -0.649 0.000 0.761 83 A CB -0.214 18.286 19.000 -0.833 0.000 0.801 83 A HN 0.395 nan 8.150 nan 0.000 0.473 84 F N -1.561 118.253 119.950 -0.227 0.000 2.789 84 F HA 0.254 4.780 4.527 -0.001 0.000 0.320 84 F C 1.283 176.991 175.800 -0.153 0.000 1.079 84 F CA 0.069 57.863 58.000 -0.344 0.000 1.205 84 F CB 0.059 38.939 39.000 -0.201 0.000 1.046 84 F HN 0.053 nan 8.300 nan 0.000 0.586 85 S N 1.727 117.453 115.700 0.043 0.000 2.560 85 S HA 0.046 4.516 4.470 -0.001 0.000 0.284 85 S C 1.457 176.076 174.600 0.031 0.000 1.327 85 S CA -0.402 57.823 58.200 0.043 0.000 1.055 85 S CB 0.472 63.691 63.200 0.032 0.000 0.868 85 S HN 0.411 nan 8.310 nan 0.000 0.506 86 I N 4.108 124.703 120.570 0.042 0.000 2.567 86 I HA -0.080 4.089 4.170 -0.001 0.000 0.257 86 I C 2.041 178.174 176.117 0.027 0.000 1.184 86 I CA 1.267 62.590 61.300 0.039 0.000 1.451 86 I CB -0.218 37.805 38.000 0.037 0.000 1.089 86 I HN 0.701 nan 8.210 nan 0.000 0.441 87 S N -0.110 115.606 115.700 0.026 0.000 2.558 87 S HA 0.180 4.650 4.470 -0.001 0.000 0.217 87 S C 0.932 175.538 174.600 0.011 0.000 0.975 87 S CA 0.378 58.592 58.200 0.024 0.000 0.912 87 S CB -0.266 62.955 63.200 0.036 0.000 0.776 87 S HN 0.602 nan 8.310 nan 0.000 0.526 88 G N 0.352 109.149 108.800 -0.004 0.000 2.857 88 G HA2 0.378 4.337 3.960 -0.001 0.000 0.217 88 G HA3 0.378 4.337 3.960 -0.001 0.000 0.217 88 G C 0.128 175.010 174.900 -0.030 0.000 1.357 88 G CA -0.493 44.590 45.100 -0.028 0.000 1.033 88 G HN 0.273 nan 8.290 nan 0.000 0.571 89 K N -0.299 120.071 120.400 -0.050 0.000 2.426 89 K HA 0.077 4.397 4.320 -0.001 0.000 0.193 89 K C 0.429 177.010 176.600 -0.031 0.000 1.028 89 K CA 0.186 56.450 56.287 -0.039 0.000 1.047 89 K CB 0.227 32.700 32.500 -0.046 0.000 0.821 89 K HN 0.501 nan 8.250 nan 0.000 0.513 90 Q N 0.042 119.807 119.800 -0.058 0.000 2.475 90 Q HA -0.245 4.095 4.340 -0.001 0.000 0.280 90 Q C 0.153 176.173 176.000 0.034 0.000 1.234 90 Q CA 0.562 56.359 55.803 -0.010 0.000 0.873 90 Q CB -1.095 27.726 28.738 0.140 0.000 1.256 90 Q HN 0.284 nan 8.270 nan 0.000 0.475 91 K N -0.278 120.061 120.400 -0.100 0.000 2.439 91 K HA -0.008 4.312 4.320 -0.001 0.000 0.197 91 K C 1.478 178.014 176.600 -0.107 0.000 1.041 91 K CA 0.591 56.840 56.287 -0.063 0.000 0.970 91 K CB -0.017 32.442 32.500 -0.068 0.000 0.773 91 K HN 0.554 nan 8.250 nan 0.000 0.479 92 G N 1.876 110.421 108.800 -0.426 0.000 2.651 92 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.315 92 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.315 92 G C 0.590 175.284 174.900 -0.343 0.000 1.258 92 G CA 0.627 45.282 45.100 -0.740 0.000 1.002 92 G HN 0.219 nan 8.290 nan 0.000 0.551 93 F N 2.057 122.120 119.950 0.187 0.000 2.494 93 F HA 0.107 4.633 4.527 -0.001 0.000 0.298 93 F C 2.673 178.573 175.800 0.166 0.000 1.106 93 F CA 1.675 59.845 58.000 0.283 0.000 1.452 93 F CB -0.108 39.133 39.000 0.403 0.000 1.085 93 F HN 0.285 nan 8.300 nan 0.000 0.569 94 E N -0.346 119.991 120.200 0.229 0.000 2.481 94 E HA -0.062 4.288 4.350 -0.001 0.000 0.195 94 E C 0.420 177.069 176.600 0.083 0.000 1.047 94 E CA 0.262 56.747 56.400 0.141 0.000 0.867 94 E CB -0.331 29.425 29.700 0.094 0.000 0.858 94 E HN 0.310 nan 8.360 nan 0.000 0.513 95 D N 0.539 120.964 120.400 0.041 0.000 2.256 95 D HA 0.016 4.656 4.640 -0.001 0.000 0.250 95 D C 1.214 177.552 176.300 0.063 0.000 1.093 95 D CA 0.035 54.035 54.000 -0.000 0.000 0.882 95 D CB 1.354 42.084 40.800 -0.117 0.000 1.185 95 D HN -0.085 nan 8.370 nan 0.000 0.437 96 S N 3.680 119.420 115.700 0.066 0.000 2.440 96 S HA -0.164 4.306 4.470 -0.001 0.000 0.238 96 S C 1.305 175.980 174.600 0.125 0.000 1.010 96 S CA 0.805 59.068 58.200 0.104 0.000 0.972 96 S CB -0.036 63.226 63.200 0.102 0.000 0.774 96 S HN 0.553 nan 8.310 nan 0.000 0.501 97 R N 0.239 120.795 120.500 0.093 0.000 2.393 97 R HA 0.301 4.641 4.340 -0.001 0.000 0.244 97 R C 1.721 178.089 176.300 0.113 0.000 0.920 97 R CA 0.409 56.573 56.100 0.106 0.000 1.076 97 R CB 0.133 30.485 30.300 0.086 0.000 1.119 97 R HN 0.478 nan 8.270 nan 0.000 0.524 98 G N 0.296 109.167 108.800 0.118 0.000 3.126 98 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.224 98 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.224 98 G C 0.981 176.202 174.900 0.534 0.000 1.142 98 G CA 0.105 45.329 45.100 0.207 0.000 0.759 98 G HN 0.289 nan 8.290 nan 0.000 0.550 99 T N -1.393 113.412 114.554 0.420 0.000 3.134 99 T HA 0.246 4.596 4.350 -0.001 0.000 0.260 99 T C 1.873 176.728 174.700 0.258 0.000 1.027 99 T CA -0.323 62.074 62.100 0.496 0.000 0.913 99 T CB 0.091 69.250 68.868 0.485 0.000 1.046 99 T HN -0.059 nan 8.240 nan 0.000 0.553 100 L N 0.454 121.773 121.223 0.160 0.000 2.191 100 L HA 0.100 4.440 4.340 -0.001 0.000 0.212 100 L C 2.037 178.803 176.870 -0.173 0.000 1.103 100 L CA 1.344 56.205 54.840 0.035 0.000 0.769 100 L CB -1.598 40.420 42.059 -0.068 0.000 0.908 100 L HN 0.388 nan 8.230 nan 0.000 0.438 101 F N 0.581 120.206 119.950 -0.541 0.000 2.202 101 F HA -0.246 4.281 4.527 -0.001 0.000 0.301 101 F C 2.121 177.569 175.800 -0.587 0.000 1.082 101 F CA 1.249 58.730 58.000 -0.865 0.000 1.313 101 F CB -0.423 37.972 39.000 -1.007 0.000 1.024 101 F HN -0.023 nan 8.300 nan 0.000 0.495 102 F N 0.630 120.380 119.950 -0.333 0.000 2.502 102 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 102 F C 2.301 177.909 175.800 -0.320 0.000 1.111 102 F CA 0.944 58.709 58.000 -0.392 0.000 1.445 102 F CB -0.949 37.947 39.000 -0.174 0.000 1.081 102 F HN 0.063 nan 8.300 nan 0.000 0.558 103 D N 0.188 120.519 120.400 -0.115 0.000 2.194 103 D HA -0.060 4.579 4.640 -0.001 0.000 0.204 103 D C 2.452 178.655 176.300 -0.161 0.000 0.964 103 D CA 0.993 54.946 54.000 -0.077 0.000 0.846 103 D CB -0.007 40.796 40.800 0.005 0.000 0.962 103 D HN 0.285 nan 8.370 nan 0.000 0.490 104 I N 1.634 122.042 120.570 -0.271 0.000 2.202 104 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 104 I C 2.662 178.556 176.117 -0.372 0.000 1.091 104 I CA 0.805 61.929 61.300 -0.294 0.000 1.368 104 I CB -0.190 37.587 38.000 -0.372 0.000 1.058 104 I HN -0.100 nan 8.210 nan 0.000 0.410 105 A N 0.840 123.307 122.820 -0.590 0.000 1.933 105 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 105 A C 2.418 179.872 177.584 -0.217 0.000 1.175 105 A CA 1.874 53.646 52.037 -0.442 0.000 0.628 105 A CB -0.672 18.034 19.000 -0.491 0.000 0.814 105 A HN 0.396 nan 8.150 nan 0.000 0.444 106 R N -0.200 120.194 120.500 -0.176 0.000 2.081 106 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 106 R C 1.840 178.087 176.300 -0.089 0.000 1.131 106 R CA 1.842 57.880 56.100 -0.103 0.000 0.960 106 R CB -0.395 29.856 30.300 -0.081 0.000 0.856 106 R HN 0.529 nan 8.270 nan 0.000 0.436 107 I N 0.230 120.738 120.570 -0.104 0.000 2.286 107 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 107 I C 2.192 178.286 176.117 -0.038 0.000 1.104 107 I CA 0.726 61.983 61.300 -0.072 0.000 1.397 107 I CB -0.072 37.879 38.000 -0.082 0.000 1.072 107 I HN 0.039 nan 8.210 nan 0.000 0.417 108 V N 0.913 120.783 119.914 -0.073 0.000 2.295 108 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 108 V C 2.638 178.731 176.094 -0.002 0.000 1.049 108 V CA 1.979 64.243 62.300 -0.059 0.000 1.024 108 V CB -0.781 30.927 31.823 -0.192 0.000 0.648 108 V HN 0.416 nan 8.190 nan 0.000 0.447 109 R N 0.009 120.497 120.500 -0.020 0.000 2.117 109 R HA -0.267 4.072 4.340 -0.001 0.000 0.243 109 R C 2.290 178.596 176.300 0.010 0.000 1.143 109 R CA 2.271 58.379 56.100 0.012 0.000 0.968 109 R CB -0.149 30.143 30.300 -0.012 0.000 0.863 109 R HN 0.581 nan 8.270 nan 0.000 0.444 110 E N 0.236 120.429 120.200 -0.011 0.000 2.051 110 E HA -0.094 4.256 4.350 -0.001 0.000 0.189 110 E C 1.293 177.884 176.600 -0.016 0.000 0.979 110 E CA 1.362 57.752 56.400 -0.016 0.000 0.803 110 E CB 0.238 29.920 29.700 -0.031 0.000 0.761 110 E HN 0.092 nan 8.360 nan 0.000 0.451 111 K N 0.567 120.960 120.400 -0.012 0.000 2.356 111 K HA 0.089 4.409 4.320 -0.001 0.000 0.195 111 K C 0.011 176.563 176.600 -0.079 0.000 1.037 111 K CA 0.097 56.355 56.287 -0.049 0.000 1.014 111 K CB 0.294 32.785 32.500 -0.016 0.000 0.815 111 K HN -0.045 nan 8.250 nan 0.000 0.507 112 K N 1.734 122.139 120.400 0.008 0.000 3.777 112 K HA -0.142 4.178 4.320 -0.001 0.000 0.276 112 K C -2.442 174.184 176.600 0.043 0.000 0.877 112 K CA 0.373 56.717 56.287 0.094 0.000 0.724 112 K CB -1.577 30.954 32.500 0.052 0.000 1.589 112 K HN 0.305 nan 8.250 nan 0.000 0.444 113 P HA 0.055 nan 4.420 nan 0.000 0.274 113 P C 0.769 178.153 177.300 0.140 0.000 1.246 113 P CA -0.276 62.788 63.100 -0.061 0.000 0.795 113 P CB 0.749 32.387 31.700 -0.103 0.000 1.006 114 K N -0.338 120.118 120.400 0.092 0.000 2.097 114 K HA 0.029 4.349 4.320 -0.001 0.000 0.206 114 K C 0.457 177.177 176.600 0.201 0.000 1.049 114 K CA 1.147 57.510 56.287 0.127 0.000 0.933 114 K CB -0.087 32.478 32.500 0.109 0.000 0.717 114 K HN 0.282 nan 8.250 nan 0.000 0.442 115 V N 0.909 120.909 119.914 0.145 0.000 2.876 115 V HA 0.285 4.404 4.120 -0.001 0.000 0.312 115 V C -0.767 175.344 176.094 0.027 0.000 1.085 115 V CA -1.010 61.285 62.300 -0.008 0.000 0.945 115 V CB 2.305 34.013 31.823 -0.192 0.000 1.017 115 V HN -0.250 nan 8.190 nan 0.000 0.428 116 V N 4.356 124.235 119.914 -0.059 0.000 2.444 116 V HA 0.498 4.618 4.120 -0.001 0.000 0.294 116 V C -1.139 174.986 176.094 0.053 0.000 1.022 116 V CA -0.421 61.867 62.300 -0.021 0.000 0.850 116 V CB 1.647 33.383 31.823 -0.145 0.000 0.992 116 V HN 0.693 nan 8.190 nan 0.000 0.426 117 F N 7.005 126.912 119.950 -0.072 0.000 2.434 117 F HA 0.745 5.272 4.527 -0.001 0.000 0.355 117 F C -0.469 175.354 175.800 0.037 0.000 1.115 117 F CA -1.547 56.446 58.000 -0.013 0.000 1.010 117 F CB 1.331 40.350 39.000 0.033 0.000 1.234 117 F HN 0.394 nan 8.300 nan 0.000 0.439 118 M N 4.243 124.039 119.600 0.327 0.000 2.724 118 M HA 0.487 4.966 4.480 -0.001 0.000 0.310 118 M C -0.771 175.631 176.300 0.172 0.000 1.217 118 M CA -0.779 54.618 55.300 0.162 0.000 0.894 118 M CB 2.686 35.450 32.600 0.272 0.000 1.719 118 M HN 0.462 nan 8.290 nan 0.000 0.479 119 E N 1.813 122.018 120.200 0.009 0.000 2.366 119 E HA 0.543 4.893 4.350 -0.001 0.000 0.278 119 E C -2.195 174.077 176.600 -0.547 0.000 0.923 119 E CA -0.264 56.025 56.400 -0.184 0.000 0.761 119 E CB 2.864 32.585 29.700 0.036 0.000 1.231 119 E HN 0.857 nan 8.360 nan 0.000 0.443 120 N N 0.527 118.837 118.700 -0.650 0.000 3.106 120 N HA 0.373 5.113 4.740 -0.001 0.000 0.253 120 N C -1.152 174.090 175.510 -0.446 0.000 1.506 120 N CA -0.374 52.227 53.050 -0.749 0.000 0.876 120 N CB 1.590 39.275 38.487 -1.337 0.000 1.452 120 N HN 0.272 nan 8.380 nan 0.000 0.542 121 V N 0.183 119.932 119.914 -0.275 0.000 3.051 121 V HA 0.243 4.362 4.120 -0.001 0.000 0.306 121 V C 1.628 177.686 176.094 -0.060 0.000 1.083 121 V CA -0.224 61.999 62.300 -0.127 0.000 1.104 121 V CB 1.273 33.074 31.823 -0.037 0.000 1.027 121 V HN 0.845 nan 8.190 nan 0.000 0.483 122 K N 1.974 122.348 120.400 -0.043 0.000 2.074 122 K HA -0.281 4.039 4.320 -0.001 0.000 0.209 122 K C 1.893 178.519 176.600 0.045 0.000 1.048 122 K CA 2.338 58.620 56.287 -0.009 0.000 0.926 122 K CB -0.313 32.185 32.500 -0.004 0.000 0.713 122 K HN 0.929 nan 8.250 nan 0.000 0.444 123 N N -0.183 118.554 118.700 0.061 0.000 2.443 123 N HA -0.176 4.564 4.740 -0.001 0.000 0.184 123 N C 1.686 177.266 175.510 0.117 0.000 1.037 123 N CA 0.578 53.679 53.050 0.085 0.000 0.896 123 N CB -0.087 38.452 38.487 0.087 0.000 0.959 123 N HN 0.227 nan 8.380 nan 0.000 0.442 124 F N 1.680 121.601 119.950 -0.049 0.000 2.202 124 F HA -0.116 4.410 4.527 -0.001 0.000 0.301 124 F C 2.287 178.049 175.800 -0.063 0.000 1.082 124 F CA 1.325 59.248 58.000 -0.128 0.000 1.313 124 F CB -0.210 38.607 39.000 -0.305 0.000 1.024 124 F HN 0.044 nan 8.300 nan 0.000 0.495 125 A N -0.869 122.036 122.820 0.141 0.000 2.015 125 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 125 A C 2.080 179.678 177.584 0.024 0.000 1.163 125 A CA 1.718 53.811 52.037 0.093 0.000 0.646 125 A CB -0.882 18.171 19.000 0.088 0.000 0.806 125 A HN 0.450 nan 8.150 nan 0.000 0.448 126 S N -2.088 113.623 115.700 0.019 0.000 2.603 126 S HA 0.167 4.637 4.470 -0.001 0.000 0.232 126 S C 0.437 175.032 174.600 -0.007 0.000 1.016 126 S CA -0.113 58.091 58.200 0.006 0.000 0.976 126 S CB -0.633 62.577 63.200 0.016 0.000 0.921 126 S HN 0.596 nan 8.310 nan 0.000 0.516 127 H N 3.046 122.051 119.070 -0.109 0.000 3.064 127 H HA 0.223 4.778 4.556 -0.001 0.000 0.329 127 H C 0.274 175.537 175.328 -0.109 0.000 1.020 127 H CA 1.811 57.794 56.048 -0.109 0.000 1.402 127 H CB -0.024 29.654 29.762 -0.139 0.000 1.379 127 H HN 0.263 nan 8.280 nan 0.000 0.594 128 D N 3.718 123.696 120.400 -0.704 0.000 2.697 128 D HA -0.264 4.376 4.640 -0.001 0.000 0.238 128 D C -0.603 175.578 176.300 -0.199 0.000 1.152 128 D CA 1.259 54.979 54.000 -0.466 0.000 0.666 128 D CB -1.453 39.076 40.800 -0.451 0.000 1.037 128 D HN 0.857 nan 8.370 nan 0.000 0.423 129 N N -0.944 117.670 118.700 -0.143 0.000 2.708 129 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 129 N C 1.208 176.686 175.510 -0.053 0.000 1.097 129 N CA 2.009 55.014 53.050 -0.075 0.000 0.710 129 N CB -1.459 36.994 38.487 -0.057 0.000 1.032 129 N HN 1.162 nan 8.380 nan 0.000 0.551 130 G N -1.029 107.734 108.800 -0.062 0.000 2.176 130 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.253 130 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.253 130 G C 0.904 175.782 174.900 -0.036 0.000 0.979 130 G CA 0.744 45.821 45.100 -0.038 0.000 0.641 130 G HN 0.572 nan 8.290 nan 0.000 0.530 131 N N 0.018 118.695 118.700 -0.037 0.000 2.244 131 N HA -0.006 4.734 4.740 -0.001 0.000 0.183 131 N C 2.275 177.809 175.510 0.040 0.000 1.016 131 N CA 1.760 54.814 53.050 0.007 0.000 0.866 131 N CB -0.186 38.316 38.487 0.025 0.000 0.980 131 N HN 0.422 nan 8.380 nan 0.000 0.430 132 T N 0.958 115.497 114.554 -0.025 0.000 2.708 132 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 132 T C 1.795 176.376 174.700 -0.198 0.000 1.037 132 T CA 0.732 62.770 62.100 -0.105 0.000 1.146 132 T CB -0.300 68.305 68.868 -0.437 0.000 0.865 132 T HN 0.108 nan 8.240 nan 0.000 0.435 133 L N 1.366 122.457 121.223 -0.220 0.000 2.056 133 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 133 L C 2.379 179.214 176.870 -0.057 0.000 1.078 133 L CA 1.834 56.643 54.840 -0.051 0.000 0.749 133 L CB -0.682 41.415 42.059 0.062 0.000 0.901 133 L HN 0.109 nan 8.230 nan 0.000 0.433 134 E N -0.793 119.383 120.200 -0.040 0.000 2.085 134 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 134 E C 2.097 178.650 176.600 -0.079 0.000 0.994 134 E CA 1.681 58.050 56.400 -0.051 0.000 0.801 134 E CB -0.349 29.346 29.700 -0.008 0.000 0.743 134 E HN 0.350 nan 8.360 nan 0.000 0.453 135 V N -0.436 119.471 119.914 -0.012 0.000 2.343 135 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 135 V C 2.341 178.391 176.094 -0.073 0.000 1.051 135 V CA 1.584 63.902 62.300 0.029 0.000 1.036 135 V CB -0.369 31.560 31.823 0.177 0.000 0.654 135 V HN 0.193 nan 8.190 nan 0.000 0.451 136 V N -0.038 119.726 119.914 -0.250 0.000 2.295 136 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 136 V C 2.410 178.163 176.094 -0.569 0.000 1.049 136 V CA 2.429 64.371 62.300 -0.597 0.000 1.024 136 V CB -0.681 30.757 31.823 -0.642 0.000 0.648 136 V HN 0.578 nan 8.190 nan 0.000 0.447 137 K N 0.340 120.241 120.400 -0.832 0.000 1.991 137 K HA -0.257 4.063 4.320 -0.001 0.000 0.212 137 K C 2.049 178.400 176.600 -0.416 0.000 1.049 137 K CA 2.164 57.779 56.287 -1.120 0.000 0.932 137 K CB -0.260 31.797 32.500 -0.737 0.000 0.717 137 K HN 0.425 nan 8.250 nan 0.000 0.441 138 N N 0.185 118.761 118.700 -0.206 0.000 2.166 138 N HA -0.119 4.621 4.740 -0.001 0.000 0.186 138 N C 1.718 177.226 175.510 -0.003 0.000 1.019 138 N CA 1.768 54.779 53.050 -0.065 0.000 0.856 138 N CB -0.744 37.727 38.487 -0.027 0.000 0.993 138 N HN 0.286 nan 8.380 nan 0.000 0.426 139 T N 1.638 116.214 114.554 0.037 0.000 2.708 139 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 139 T C 1.902 176.673 174.700 0.118 0.000 1.037 139 T CA 1.002 63.184 62.100 0.136 0.000 1.146 139 T CB -0.067 69.014 68.868 0.355 0.000 0.865 139 T HN 0.108 nan 8.240 nan 0.000 0.435 140 M N 1.787 121.447 119.600 0.100 0.000 2.117 140 M HA -0.021 4.459 4.480 -0.001 0.000 0.262 140 M C 2.036 178.455 176.300 0.198 0.000 1.065 140 M CA 1.201 56.582 55.300 0.135 0.000 1.114 140 M CB -1.492 31.210 32.600 0.170 0.000 1.361 140 M HN 0.182 nan 8.290 nan 0.000 0.408 141 N N 0.670 119.442 118.700 0.120 0.000 2.120 141 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 141 N C 1.645 177.226 175.510 0.118 0.000 1.024 141 N CA 1.237 54.363 53.050 0.127 0.000 0.852 141 N CB -0.359 38.170 38.487 0.070 0.000 1.003 141 N HN 0.513 nan 8.380 nan 0.000 0.424 142 E N 0.483 120.738 120.200 0.091 0.000 2.160 142 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 142 E C 1.439 178.101 176.600 0.103 0.000 0.991 142 E CA 0.543 56.989 56.400 0.077 0.000 0.810 142 E CB -0.083 29.651 29.700 0.057 0.000 0.742 142 E HN 0.319 nan 8.360 nan 0.000 0.466 143 L N 0.424 121.743 121.223 0.160 0.000 2.599 143 L HA -0.002 4.338 4.340 -0.001 0.000 0.230 143 L C 0.064 177.112 176.870 0.297 0.000 1.141 143 L CA 0.047 55.022 54.840 0.225 0.000 0.877 143 L CB 0.006 42.205 42.059 0.233 0.000 1.009 143 L HN 0.111 nan 8.230 nan 0.000 0.447 144 D N -1.268 119.252 120.400 0.201 0.000 2.846 144 D HA -0.224 4.416 4.640 -0.001 0.000 0.231 144 D C -0.862 175.415 176.300 -0.037 0.000 1.102 144 D CA 0.608 54.647 54.000 0.065 0.000 0.744 144 D CB -1.139 39.645 40.800 -0.027 0.000 1.092 144 D HN 0.188 nan 8.370 nan 0.000 0.437 145 Y N -0.273 120.081 120.300 0.091 0.000 2.524 145 Y HA 0.559 5.109 4.550 -0.001 0.000 0.344 145 Y C 0.977 176.969 175.900 0.154 0.000 1.012 145 Y CA -0.428 57.748 58.100 0.127 0.000 1.068 145 Y CB 1.697 40.236 38.460 0.132 0.000 1.249 145 Y HN 0.035 nan 8.280 nan 0.000 0.468 146 S N 1.012 116.913 115.700 0.335 0.000 2.645 146 S HA 0.616 5.086 4.470 -0.001 0.000 0.266 146 S C -1.119 173.669 174.600 0.313 0.000 1.258 146 S CA -0.472 57.883 58.200 0.260 0.000 0.990 146 S CB 1.081 64.450 63.200 0.282 0.000 0.967 146 S HN 0.482 nan 8.310 nan 0.000 0.556 147 F N 1.382 121.302 119.950 -0.050 0.000 2.612 147 F HA 0.392 4.919 4.527 -0.001 0.000 0.332 147 F C -0.827 174.887 175.800 -0.144 0.000 1.167 147 F CA -0.519 57.471 58.000 -0.016 0.000 0.970 147 F CB 1.294 40.320 39.000 0.044 0.000 1.234 147 F HN 0.702 nan 8.300 nan 0.000 0.453 148 H N 5.042 123.949 119.070 -0.271 0.000 2.587 148 H HA 0.771 5.327 4.556 -0.001 0.000 0.325 148 H C -0.896 174.373 175.328 -0.098 0.000 1.012 148 H CA -0.704 55.337 56.048 -0.010 0.000 1.213 148 H CB 1.667 31.516 29.762 0.144 0.000 1.431 148 H HN 0.714 nan 8.280 nan 0.000 0.492 149 A N 3.593 126.449 122.820 0.058 0.000 2.393 149 A HA 0.629 4.948 4.320 -0.001 0.000 0.306 149 A C -0.609 176.922 177.584 -0.088 0.000 1.050 149 A CA -0.732 51.295 52.037 -0.017 0.000 0.724 149 A CB 2.018 20.932 19.000 -0.143 0.000 1.248 149 A HN 0.683 nan 8.150 nan 0.000 0.424 150 K N 1.691 121.891 120.400 -0.334 0.000 2.557 150 K HA 0.522 4.841 4.320 -0.001 0.000 0.261 150 K C -1.844 174.594 176.600 -0.269 0.000 0.932 150 K CA -0.545 55.437 56.287 -0.508 0.000 0.829 150 K CB 2.131 33.882 32.500 -1.248 0.000 1.358 150 K HN 0.477 nan 8.250 nan 0.000 0.430 151 V N 5.243 125.074 119.914 -0.139 0.000 2.432 151 V HA 0.358 4.478 4.120 -0.001 0.000 0.271 151 V C -0.168 175.941 176.094 0.025 0.000 1.046 151 V CA -0.449 61.825 62.300 -0.043 0.000 0.945 151 V CB 0.727 32.535 31.823 -0.026 0.000 0.992 151 V HN 0.549 nan 8.190 nan 0.000 0.471 152 L N 4.438 125.760 121.223 0.165 0.000 2.346 152 L HA 0.585 4.924 4.340 -0.001 0.000 0.274 152 L C -0.143 176.877 176.870 0.250 0.000 1.007 152 L CA -0.623 54.361 54.840 0.240 0.000 0.818 152 L CB 2.002 44.198 42.059 0.229 0.000 1.284 152 L HN 0.506 nan 8.230 nan 0.000 0.424 153 N N 1.048 119.885 118.700 0.229 0.000 2.419 153 N HA 0.310 5.049 4.740 -0.001 0.000 0.277 153 N C 0.542 176.178 175.510 0.209 0.000 1.006 153 N CA -0.055 53.088 53.050 0.154 0.000 0.923 153 N CB 2.194 40.720 38.487 0.066 0.000 1.140 153 N HN 0.766 nan 8.380 nan 0.000 0.488 154 A N 3.586 126.507 122.820 0.167 0.000 2.024 154 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 154 A C 1.950 179.572 177.584 0.065 0.000 1.164 154 A CA 1.448 53.583 52.037 0.163 0.000 0.643 154 A CB -0.602 18.460 19.000 0.103 0.000 0.806 154 A HN 0.762 nan 8.150 nan 0.000 0.451 155 L N -2.285 118.932 121.223 -0.010 0.000 2.265 155 L HA -0.059 4.280 4.340 -0.001 0.000 0.215 155 L C 0.963 177.684 176.870 -0.248 0.000 1.117 155 L CA 2.197 56.975 54.840 -0.104 0.000 0.782 155 L CB -0.685 41.331 42.059 -0.071 0.000 0.914 155 L HN 0.129 nan 8.230 nan 0.000 0.441 156 D N -1.059 119.142 120.400 -0.332 0.000 2.340 156 D HA -0.013 4.627 4.640 -0.001 0.000 0.220 156 D C 0.189 175.584 176.300 -1.508 0.000 1.039 156 D CA 0.806 54.339 54.000 -0.779 0.000 0.866 156 D CB 0.124 40.454 40.800 -0.783 0.000 0.913 156 D HN 0.554 nan 8.370 nan 0.000 0.523 157 Y N -0.584 119.353 120.300 -0.605 0.000 2.634 157 Y HA 0.361 4.911 4.550 -0.001 0.000 0.292 157 Y C 1.498 177.288 175.900 -0.185 0.000 0.996 157 Y CA -0.499 57.176 58.100 -0.708 0.000 1.165 157 Y CB 1.039 39.440 38.460 -0.099 0.000 1.194 157 Y HN -0.061 nan 8.280 nan 0.000 0.585 158 G N 0.467 109.133 108.800 -0.224 0.000 2.184 158 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.264 158 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.264 158 G C -0.157 174.759 174.900 0.027 0.000 0.975 158 G CA 0.014 45.194 45.100 0.134 0.000 0.642 158 G HN 0.247 nan 8.290 nan 0.000 0.536 159 I N 1.716 122.278 120.570 -0.013 0.000 2.406 159 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 159 I C -2.076 173.994 176.117 -0.077 0.000 0.999 159 I CA -2.745 58.539 61.300 -0.027 0.000 1.124 159 I CB 1.767 39.780 38.000 0.023 0.000 1.289 159 I HN -0.144 nan 8.210 nan 0.000 0.441 160 P HA 0.129 nan 4.420 nan 0.000 0.230 160 P C -0.532 176.741 177.300 -0.045 0.000 1.791 160 P CA 0.098 63.135 63.100 -0.106 0.000 1.020 160 P CB 0.267 31.891 31.700 -0.127 0.000 1.977 161 Q N 1.230 121.014 119.800 -0.027 0.000 2.295 161 Q HA 0.194 4.533 4.340 -0.001 0.000 0.268 161 Q C -0.431 175.569 176.000 -0.000 0.000 1.010 161 Q CA -0.702 55.096 55.803 -0.008 0.000 0.856 161 Q CB 2.160 30.901 28.738 0.005 0.000 1.349 161 Q HN 0.009 nan 8.270 nan 0.000 0.412 162 K N 3.834 124.229 120.400 -0.008 0.000 3.277 162 K HA 0.135 4.454 4.320 -0.001 0.000 0.280 162 K C -0.341 176.265 176.600 0.009 0.000 1.182 162 K CA -0.040 56.244 56.287 -0.004 0.000 1.219 162 K CB 0.149 32.636 32.500 -0.022 0.000 1.373 162 K HN 0.381 nan 8.250 nan 0.000 0.392 163 R N 2.102 122.618 120.500 0.027 0.000 2.248 163 R HA 0.070 4.410 4.340 -0.001 0.000 0.337 163 R C -0.924 175.406 176.300 0.051 0.000 1.106 163 R CA -0.130 55.992 56.100 0.037 0.000 0.959 163 R CB 0.441 30.772 30.300 0.052 0.000 1.075 163 R HN 0.338 nan 8.270 nan 0.000 0.480 164 E N 4.348 124.563 120.200 0.027 0.000 2.146 164 E HA 0.280 4.630 4.350 -0.001 0.000 0.282 164 E C -0.437 176.142 176.600 -0.034 0.000 0.989 164 E CA -0.630 55.783 56.400 0.023 0.000 0.799 164 E CB 1.346 31.055 29.700 0.014 0.000 1.088 164 E HN 0.235 nan 8.360 nan 0.000 0.397 165 R N 2.187 122.638 120.500 -0.082 0.000 2.725 165 R HA 0.455 4.795 4.340 -0.001 0.000 0.277 165 R C -0.646 175.382 176.300 -0.454 0.000 0.987 165 R CA -0.887 55.023 56.100 -0.315 0.000 0.901 165 R CB 1.967 31.968 30.300 -0.499 0.000 1.207 165 R HN 0.592 nan 8.270 nan 0.000 0.463 166 I N 2.123 122.432 120.570 -0.434 0.000 2.365 166 I HA 0.300 4.470 4.170 -0.001 0.000 0.291 166 I C -1.039 174.801 176.117 -0.463 0.000 1.004 166 I CA -0.575 60.541 61.300 -0.306 0.000 1.311 166 I CB 0.455 38.384 38.000 -0.118 0.000 1.401 166 I HN 0.420 nan 8.210 nan 0.000 0.491 167 Y N 7.261 127.595 120.300 0.057 0.000 2.335 167 Y HA 0.509 5.058 4.550 -0.001 0.000 0.338 167 Y C -0.276 175.778 175.900 0.256 0.000 0.977 167 Y CA -0.732 57.506 58.100 0.230 0.000 1.114 167 Y CB 1.773 40.477 38.460 0.406 0.000 1.182 167 Y HN 0.404 nan 8.280 nan 0.000 0.463 168 M N 5.361 125.166 119.600 0.341 0.000 2.134 168 M HA 0.462 4.941 4.480 -0.001 0.000 0.310 168 M C -1.548 174.823 176.300 0.119 0.000 0.966 168 M CA -0.519 54.844 55.300 0.104 0.000 0.922 168 M CB 1.294 33.928 32.600 0.056 0.000 1.537 168 M HN 0.402 nan 8.290 nan 0.000 0.424 169 I N 3.171 123.680 120.570 -0.101 0.000 2.362 169 I HA 0.391 4.560 4.170 -0.001 0.000 0.289 169 I C -0.821 175.077 176.117 -0.364 0.000 0.994 169 I CA -0.241 60.810 61.300 -0.414 0.000 1.158 169 I CB 1.544 38.905 38.000 -1.066 0.000 1.315 169 I HN 0.686 nan 8.210 nan 0.000 0.451 170 C N 6.145 125.252 119.300 -0.323 0.000 2.369 170 C HA 0.639 5.098 4.460 -0.001 0.000 0.322 170 C C -0.433 174.486 174.990 -0.119 0.000 1.258 170 C CA -0.987 58.007 59.018 -0.041 0.000 1.487 170 C CB 0.110 27.941 27.740 0.151 0.000 2.165 170 C HN 0.445 nan 8.230 nan 0.000 0.483 171 F N 1.430 121.536 119.950 0.260 0.000 2.469 171 F HA 0.531 5.057 4.527 -0.001 0.000 0.332 171 F C 0.834 176.670 175.800 0.059 0.000 1.103 171 F CA -0.638 57.462 58.000 0.166 0.000 0.979 171 F CB 0.908 39.950 39.000 0.071 0.000 1.137 171 F HN 0.490 nan 8.300 nan 0.000 0.463 172 R N 2.341 122.831 120.500 -0.017 0.000 2.522 172 R HA 0.017 4.357 4.340 -0.001 0.000 0.284 172 R C 1.141 177.332 176.300 -0.182 0.000 1.032 172 R CA -0.059 55.706 56.100 -0.558 0.000 1.049 172 R CB 0.348 30.369 30.300 -0.464 0.000 0.956 172 R HN 0.665 nan 8.270 nan 0.000 0.422 173 N N 2.914 121.501 118.700 -0.189 0.000 2.137 173 N HA -0.218 4.522 4.740 -0.001 0.000 0.190 173 N C 0.819 176.303 175.510 -0.044 0.000 1.017 173 N CA 1.742 54.759 53.050 -0.055 0.000 0.859 173 N CB -0.156 38.308 38.487 -0.039 0.000 1.002 173 N HN 0.696 nan 8.380 nan 0.000 0.428 174 D N 0.537 120.893 120.400 -0.072 0.000 2.351 174 D HA -0.140 4.499 4.640 -0.001 0.000 0.216 174 D C 1.643 177.919 176.300 -0.040 0.000 0.968 174 D CA 0.420 54.390 54.000 -0.051 0.000 0.899 174 D CB -0.339 40.426 40.800 -0.058 0.000 0.907 174 D HN 0.325 nan 8.370 nan 0.000 0.514 175 L N -0.374 120.829 121.223 -0.032 0.000 2.509 175 L HA -0.020 4.320 4.340 -0.001 0.000 0.222 175 L C 0.488 177.336 176.870 -0.038 0.000 1.123 175 L CA -0.079 54.746 54.840 -0.025 0.000 0.856 175 L CB -0.779 41.287 42.059 0.011 0.000 0.985 175 L HN -0.047 nan 8.230 nan 0.000 0.456 176 N N 1.403 120.089 118.700 -0.023 0.000 2.686 176 N HA -0.217 4.523 4.740 -0.001 0.000 0.261 176 N C -0.512 174.970 175.510 -0.046 0.000 1.001 176 N CA 0.264 53.303 53.050 -0.018 0.000 0.764 176 N CB -0.705 37.772 38.487 -0.016 0.000 0.898 176 N HN 0.065 nan 8.380 nan 0.000 0.544 177 I N 1.277 121.787 120.570 -0.101 0.000 2.322 177 I HA 0.048 4.217 4.170 -0.001 0.000 0.292 177 I C 1.247 177.292 176.117 -0.120 0.000 1.060 177 I CA 0.340 61.494 61.300 -0.244 0.000 1.309 177 I CB 0.874 38.415 38.000 -0.764 0.000 1.415 177 I HN 0.261 nan 8.210 nan 0.000 0.492 178 Q N 3.402 123.166 119.800 -0.060 0.000 2.217 178 Q HA 0.076 4.415 4.340 -0.001 0.000 0.217 178 Q C 0.866 176.853 176.000 -0.021 0.000 0.844 178 Q CA -0.069 55.739 55.803 0.008 0.000 0.957 178 Q CB 0.005 28.763 28.738 0.032 0.000 1.127 178 Q HN 0.899 nan 8.270 nan 0.000 0.503 179 N N -0.625 118.020 118.700 -0.092 0.000 2.282 179 N HA 0.122 4.861 4.740 -0.001 0.000 0.240 179 N C -0.450 174.948 175.510 -0.188 0.000 1.182 179 N CA -0.567 52.401 53.050 -0.137 0.000 0.874 179 N CB -0.321 38.051 38.487 -0.192 0.000 1.126 179 N HN 0.261 nan 8.380 nan 0.000 0.516 180 F N 3.016 122.764 119.950 -0.337 0.000 2.484 180 F HA 0.292 4.819 4.527 -0.001 0.000 0.360 180 F C 0.173 175.778 175.800 -0.325 0.000 1.101 180 F CA -0.405 57.367 58.000 -0.380 0.000 1.251 180 F CB 0.787 39.493 39.000 -0.489 0.000 1.132 180 F HN 0.272 nan 8.300 nan 0.000 0.570 181 Q N 4.895 123.814 119.800 -1.469 0.000 2.359 181 Q HA 0.434 4.774 4.340 -0.001 0.000 0.274 181 Q C -1.822 173.435 176.000 -1.237 0.000 1.074 181 Q CA -0.906 54.290 55.803 -1.011 0.000 0.810 181 Q CB 1.705 30.182 28.738 -0.436 0.000 1.342 181 Q HN 0.538 nan 8.270 nan 0.000 0.427 182 F N 3.003 122.627 119.950 -0.543 0.000 2.471 182 F HA 0.291 4.818 4.527 -0.000 0.000 0.353 182 F C -1.630 174.068 175.800 -0.169 0.000 1.113 182 F CA -1.628 56.216 58.000 -0.260 0.000 1.262 182 F CB 0.478 39.461 39.000 -0.028 0.000 1.146 182 F HN 0.448 nan 8.300 nan 0.000 0.578 183 P HA -0.013 nan 4.420 nan 0.000 0.266 183 P C -0.719 176.732 177.300 0.252 0.000 1.195 183 P CA -0.258 62.894 63.100 0.087 0.000 0.768 183 P CB 0.497 32.226 31.700 0.049 0.000 0.838 184 K N 3.248 123.744 120.400 0.159 0.000 2.249 184 K HA 0.350 4.670 4.320 -0.001 0.000 0.280 184 K C -2.049 174.573 176.600 0.037 0.000 1.033 184 K CA -1.327 55.025 56.287 0.108 0.000 0.946 184 K CB -0.525 31.994 32.500 0.031 0.000 1.005 184 K HN 0.500 nan 8.250 nan 0.000 0.469 185 P HA 0.277 nan 4.420 nan 0.000 0.269 185 P C -0.731 176.384 177.300 -0.307 0.000 1.215 185 P CA -0.225 62.515 63.100 -0.601 0.000 0.780 185 P CB 0.244 31.670 31.700 -0.456 0.000 0.898 186 F N -2.170 117.537 119.950 -0.405 0.000 2.626 186 F HA 0.529 5.055 4.527 -0.001 0.000 0.311 186 F C -0.082 175.594 175.800 -0.207 0.000 1.088 186 F CA -1.767 56.083 58.000 -0.250 0.000 0.949 186 F CB 0.890 39.754 39.000 -0.226 0.000 1.322 186 F HN 0.210 nan 8.300 nan 0.000 0.461 187 E N 1.584 121.846 120.200 0.104 0.000 2.452 187 E HA 0.143 4.492 4.350 -0.001 0.000 0.261 187 E C -1.152 175.477 176.600 0.047 0.000 0.987 187 E CA -0.478 55.944 56.400 0.036 0.000 0.926 187 E CB 0.820 30.555 29.700 0.058 0.000 0.934 187 E HN 0.713 nan 8.360 nan 0.000 0.452 188 L N 4.986 126.173 121.223 -0.061 0.000 2.290 188 L HA 0.210 4.550 4.340 -0.001 0.000 0.284 188 L C -0.436 176.340 176.870 -0.156 0.000 1.078 188 L CA 0.388 55.135 54.840 -0.156 0.000 0.815 188 L CB 0.685 42.583 42.059 -0.268 0.000 1.162 188 L HN 0.585 nan 8.230 nan 0.000 0.435 189 N N 1.816 120.416 118.700 -0.167 0.000 2.238 189 N HA 0.233 4.973 4.740 -0.001 0.000 0.235 189 N C -1.134 174.258 175.510 -0.196 0.000 1.209 189 N CA -0.077 52.933 53.050 -0.066 0.000 0.879 189 N CB 0.784 39.296 38.487 0.043 0.000 1.136 189 N HN 0.615 nan 8.380 nan 0.000 0.517 190 T N 0.122 114.331 114.554 -0.575 0.000 2.881 190 T HA 0.518 4.868 4.350 -0.001 0.000 0.290 190 T C -1.060 173.128 174.700 -0.855 0.000 1.000 190 T CA -0.368 61.472 62.100 -0.434 0.000 0.978 190 T CB 1.134 69.881 68.868 -0.202 0.000 0.997 190 T HN -0.118 nan 8.240 nan 0.000 0.443 191 F N 0.322 120.269 119.950 -0.005 0.000 2.654 191 F HA 0.478 5.004 4.527 -0.001 0.000 0.334 191 F C 1.528 177.307 175.800 -0.036 0.000 1.078 191 F CA -1.213 56.778 58.000 -0.014 0.000 0.986 191 F CB 0.419 39.416 39.000 -0.005 0.000 1.362 191 F HN 0.260 nan 8.300 nan 0.000 0.498 192 V N 0.875 120.866 119.914 0.129 0.000 2.324 192 V HA -0.346 3.773 4.120 -0.001 0.000 0.250 192 V C 2.150 178.234 176.094 -0.017 0.000 1.060 192 V CA 2.597 64.885 62.300 -0.019 0.000 1.042 192 V CB -0.955 30.805 31.823 -0.104 0.000 0.650 192 V HN 0.805 nan 8.190 nan 0.000 0.450 193 K N 0.463 120.892 120.400 0.048 0.000 2.360 193 K HA -0.159 4.160 4.320 -0.001 0.000 0.201 193 K C 1.326 177.943 176.600 0.028 0.000 1.046 193 K CA 1.926 58.230 56.287 0.028 0.000 0.945 193 K CB -0.499 32.025 32.500 0.041 0.000 0.750 193 K HN 0.434 nan 8.250 nan 0.000 0.464 194 D N 0.430 120.861 120.400 0.052 0.000 2.347 194 D HA 0.022 4.662 4.640 -0.001 0.000 0.213 194 D C 1.293 177.592 176.300 -0.002 0.000 0.985 194 D CA 0.757 54.778 54.000 0.035 0.000 0.879 194 D CB 0.252 41.087 40.800 0.058 0.000 0.919 194 D HN 0.295 nan 8.370 nan 0.000 0.526 195 L N 0.261 121.470 121.223 -0.024 0.000 2.693 195 L HA 0.213 4.553 4.340 -0.001 0.000 0.235 195 L C 0.809 177.643 176.870 -0.060 0.000 1.127 195 L CA -0.067 54.746 54.840 -0.045 0.000 0.914 195 L CB 0.406 42.428 42.059 -0.062 0.000 1.193 195 L HN -0.171 nan 8.230 nan 0.000 0.502 196 L N 0.964 122.152 121.223 -0.059 0.000 2.467 196 L HA 0.129 4.468 4.340 -0.001 0.000 0.270 196 L C 0.167 177.001 176.870 -0.059 0.000 1.205 196 L CA -0.067 54.733 54.840 -0.065 0.000 0.828 196 L CB 0.556 42.581 42.059 -0.056 0.000 1.101 196 L HN 0.047 nan 8.230 nan 0.000 0.479 197 L N 2.134 123.312 121.223 -0.076 0.000 2.454 197 L HA 0.376 4.716 4.340 -0.001 0.000 0.256 197 L C -1.977 174.858 176.870 -0.059 0.000 1.136 197 L CA -1.787 53.000 54.840 -0.089 0.000 0.804 197 L CB 0.436 42.396 42.059 -0.166 0.000 1.181 197 L HN 0.377 nan 8.230 nan 0.000 0.469 198 P HA 0.031 nan 4.420 nan 0.000 0.269 198 P C -0.349 176.940 177.300 -0.018 0.000 1.215 198 P CA -0.204 62.880 63.100 -0.026 0.000 0.780 198 P CB 0.500 32.187 31.700 -0.021 0.000 0.898 199 D N 0.169 120.567 120.400 -0.004 0.000 2.182 199 D HA -0.155 4.485 4.640 -0.001 0.000 0.201 199 D C 1.784 178.098 176.300 0.024 0.000 0.986 199 D CA 1.778 55.783 54.000 0.008 0.000 0.847 199 D CB -0.477 40.331 40.800 0.013 0.000 0.942 199 D HN 0.389 nan 8.370 nan 0.000 0.467 200 S N -0.061 115.652 115.700 0.023 0.000 2.442 200 S HA -0.124 4.346 4.470 -0.001 0.000 0.236 200 S C 1.566 176.205 174.600 0.064 0.000 1.007 200 S CA 0.731 58.955 58.200 0.040 0.000 0.965 200 S CB -0.245 62.970 63.200 0.025 0.000 0.773 200 S HN 0.311 nan 8.310 nan 0.000 0.504 201 E N 0.617 120.844 120.200 0.045 0.000 2.479 201 E HA 0.101 4.451 4.350 -0.001 0.000 0.193 201 E C 0.970 177.677 176.600 0.179 0.000 1.049 201 E CA 0.562 57.004 56.400 0.069 0.000 0.870 201 E CB 0.624 30.295 29.700 -0.048 0.000 0.944 201 E HN 0.662 nan 8.360 nan 0.000 0.492 202 V N -3.262 116.714 119.914 0.104 0.000 3.276 202 V HA 0.220 4.339 4.120 -0.001 0.000 0.319 202 V C 1.178 177.218 176.094 -0.090 0.000 1.476 202 V CA -0.288 61.998 62.300 -0.025 0.000 1.097 202 V CB 0.342 32.148 31.823 -0.028 0.000 0.988 202 V HN -0.029 nan 8.190 nan 0.000 0.473 203 E N 1.825 122.077 120.200 0.087 0.000 2.130 203 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 203 E C 2.009 178.661 176.600 0.086 0.000 0.998 203 E CA 1.952 58.404 56.400 0.088 0.000 0.806 203 E CB -0.244 29.529 29.700 0.123 0.000 0.738 203 E HN 0.984 nan 8.360 nan 0.000 0.459 204 H N -0.032 119.088 119.070 0.083 0.000 2.518 204 H HA -0.067 4.489 4.556 -0.001 0.000 0.289 204 H C 1.728 177.114 175.328 0.097 0.000 1.051 204 H CA 0.743 56.840 56.048 0.082 0.000 1.280 204 H CB -0.333 29.478 29.762 0.082 0.000 1.380 204 H HN 0.222 nan 8.280 nan 0.000 0.566 205 L N 1.047 122.108 121.223 -0.270 0.000 2.567 205 L HA 0.143 4.482 4.340 -0.001 0.000 0.225 205 L C 0.433 177.321 176.870 0.031 0.000 1.119 205 L CA -0.223 54.554 54.840 -0.105 0.000 0.871 205 L CB 0.439 42.416 42.059 -0.136 0.000 1.036 205 L HN -0.046 nan 8.230 nan 0.000 0.459 206 V N 1.972 121.905 119.914 0.031 0.000 2.479 206 V HA 0.243 4.363 4.120 -0.001 0.000 0.281 206 V C 0.514 176.657 176.094 0.082 0.000 1.031 206 V CA 0.129 62.472 62.300 0.071 0.000 1.038 206 V CB 0.716 32.572 31.823 0.055 0.000 0.981 206 V HN 0.095 nan 8.190 nan 0.000 0.478 207 I N 3.123 123.763 120.570 0.116 0.000 2.509 207 I HA 0.758 4.928 4.170 -0.001 0.000 0.293 207 I C -0.323 175.843 176.117 0.081 0.000 1.020 207 I CA -0.978 60.368 61.300 0.077 0.000 1.088 207 I CB 1.857 39.876 38.000 0.030 0.000 1.267 207 I HN 0.768 nan 8.210 nan 0.000 0.430 208 D N 3.714 124.140 120.400 0.045 0.000 2.458 208 D HA 0.419 5.059 4.640 -0.001 0.000 0.258 208 D C -0.179 176.133 176.300 0.020 0.000 1.134 208 D CA -0.183 53.841 54.000 0.040 0.000 0.915 208 D CB 0.399 41.217 40.800 0.031 0.000 1.028 208 D HN 0.565 nan 8.370 nan 0.000 0.508 209 R N 1.928 122.441 120.500 0.021 0.000 2.254 209 R HA 0.206 4.545 4.340 -0.001 0.000 0.318 209 R C 1.056 177.359 176.300 0.005 0.000 1.031 209 R CA -0.524 55.575 56.100 -0.002 0.000 0.905 209 R CB 1.209 31.494 30.300 -0.024 0.000 1.050 209 R HN 0.069 nan 8.270 nan 0.000 0.456 210 K N 0.949 121.348 120.400 -0.002 0.000 2.515 210 K HA -0.063 4.257 4.320 -0.001 0.000 0.196 210 K C 0.708 177.305 176.600 -0.003 0.000 1.038 210 K CA 1.258 57.544 56.287 -0.001 0.000 0.967 210 K CB -0.400 32.098 32.500 -0.003 0.000 0.780 210 K HN 0.701 nan 8.250 nan 0.000 0.483 211 D N -0.367 120.029 120.400 -0.007 0.000 2.388 211 D HA 0.018 4.658 4.640 -0.001 0.000 0.221 211 D C 0.379 176.678 176.300 -0.002 0.000 1.133 211 D CA -0.270 53.725 54.000 -0.008 0.000 0.831 211 D CB -0.333 40.458 40.800 -0.015 0.000 0.962 211 D HN 0.229 nan 8.370 nan 0.000 0.502 212 L N 1.140 122.367 121.223 0.006 0.000 2.410 212 L HA 0.178 4.518 4.340 -0.001 0.000 0.273 212 L C -0.937 175.933 176.870 0.001 0.000 1.152 212 L CA -0.060 54.789 54.840 0.015 0.000 0.855 212 L CB 0.990 43.066 42.059 0.028 0.000 1.129 212 L HN -0.185 nan 8.230 nan 0.000 0.463 213 V N 6.487 126.397 119.914 -0.008 0.000 2.380 213 V HA 0.269 4.388 4.120 -0.001 0.000 0.286 213 V C 0.132 176.208 176.094 -0.031 0.000 1.015 213 V CA -0.677 61.612 62.300 -0.018 0.000 0.834 213 V CB 1.520 33.332 31.823 -0.019 0.000 1.009 213 V HN 0.692 nan 8.190 nan 0.000 0.428 214 M N 4.006 123.588 119.600 -0.030 0.000 2.194 214 M HA 0.215 4.695 4.480 -0.001 0.000 0.347 214 M C 1.318 177.593 176.300 -0.041 0.000 1.439 214 M CA 0.131 55.406 55.300 -0.042 0.000 1.131 214 M CB 0.719 33.299 32.600 -0.033 0.000 1.733 214 M HN 0.817 nan 8.290 nan 0.000 0.467 215 T N 0.152 114.674 114.554 -0.053 0.000 3.037 215 T HA 0.192 4.542 4.350 -0.001 0.000 0.252 215 T C 0.430 175.106 174.700 -0.041 0.000 1.073 215 T CA 0.206 62.279 62.100 -0.045 0.000 1.091 215 T CB 0.183 69.020 68.868 -0.052 0.000 0.935 215 T HN 0.555 nan 8.240 nan 0.000 0.488 216 N N 0.318 118.990 118.700 -0.047 0.000 2.284 216 N HA 0.473 5.213 4.740 -0.001 0.000 0.289 216 N C -1.440 174.050 175.510 -0.034 0.000 1.179 216 N CA -0.724 52.304 53.050 -0.037 0.000 0.774 216 N CB 1.870 40.334 38.487 -0.037 0.000 1.548 216 N HN -0.035 nan 8.380 nan 0.000 0.473 217 Q N 0.161 119.946 119.800 -0.025 0.000 2.340 217 Q HA 0.160 4.500 4.340 -0.001 0.000 0.249 217 Q C -0.076 175.911 176.000 -0.021 0.000 0.957 217 Q CA -0.541 55.249 55.803 -0.022 0.000 0.882 217 Q CB 0.969 29.697 28.738 -0.018 0.000 1.235 217 Q HN 0.612 nan 8.270 nan 0.000 0.439 218 E N 1.267 121.455 120.200 -0.020 0.000 2.418 218 E HA 0.159 4.509 4.350 -0.001 0.000 0.261 218 E C -0.224 176.365 176.600 -0.018 0.000 1.070 218 E CA -0.044 56.346 56.400 -0.016 0.000 0.931 218 E CB 0.271 29.963 29.700 -0.013 0.000 0.954 218 E HN 0.574 nan 8.360 nan 0.000 0.439 219 I N 0.467 121.025 120.570 -0.020 0.000 2.498 219 I HA 0.424 4.593 4.170 -0.001 0.000 0.301 219 I C 0.398 176.490 176.117 -0.042 0.000 0.984 219 I CA -0.679 60.602 61.300 -0.031 0.000 1.204 219 I CB 1.922 39.901 38.000 -0.035 0.000 1.362 219 I HN 0.387 nan 8.210 nan 0.000 0.471 220 E N 2.640 122.812 120.200 -0.048 0.000 2.415 220 E HA 0.051 4.401 4.350 -0.001 0.000 0.197 220 E C 0.810 177.361 176.600 -0.082 0.000 1.007 220 E CA 0.430 56.797 56.400 -0.054 0.000 0.890 220 E CB 0.392 30.068 29.700 -0.040 0.000 0.891 220 E HN 0.833 nan 8.360 nan 0.000 0.496 221 Q N 1.495 121.238 119.800 -0.095 0.000 2.278 221 Q HA 0.386 4.726 4.340 -0.001 0.000 0.257 221 Q C 0.215 176.083 176.000 -0.220 0.000 0.928 221 Q CA -0.599 55.124 55.803 -0.133 0.000 0.932 221 Q CB -0.014 28.667 28.738 -0.096 0.000 1.221 221 Q HN 0.173 nan 8.270 nan 0.000 0.434 222 T N -0.242 114.086 114.554 -0.377 0.000 2.940 222 T HA 0.484 4.833 4.350 -0.001 0.000 0.309 222 T C 0.330 174.679 174.700 -0.585 0.000 1.056 222 T CA 0.346 61.986 62.100 -0.766 0.000 1.137 222 T CB 1.088 69.001 68.868 -1.592 0.000 0.976 222 T HN 0.793 nan 8.240 nan 0.000 0.547 223 T N 2.566 116.863 114.554 -0.428 0.000 2.933 223 T HA 0.496 4.845 4.350 -0.001 0.000 0.305 223 T C -2.686 172.159 174.700 0.241 0.000 1.092 223 T CA -1.912 60.160 62.100 -0.047 0.000 1.008 223 T CB 1.940 70.793 68.868 -0.024 0.000 1.102 223 T HN 0.513 nan 8.240 nan 0.000 0.469 224 P HA 0.220 nan 4.420 nan 0.000 0.237 224 P C -0.735 176.635 177.300 0.116 0.000 1.723 224 P CA -0.093 63.151 63.100 0.239 0.000 0.882 224 P CB -0.830 30.951 31.700 0.134 0.000 1.810 225 K N -1.628 118.844 120.400 0.120 0.000 2.555 225 K HA 0.481 4.801 4.320 -0.001 0.000 0.279 225 K C -0.719 175.930 176.600 0.083 0.000 0.986 225 K CA -0.816 55.515 56.287 0.073 0.000 0.880 225 K CB 0.551 33.084 32.500 0.054 0.000 1.474 225 K HN -0.149 nan 8.250 nan 0.000 0.433 226 T N -0.678 113.909 114.554 0.056 0.000 2.884 226 T HA 0.350 4.700 4.350 -0.001 0.000 0.298 226 T C -0.013 174.776 174.700 0.149 0.000 0.998 226 T CA -0.642 61.497 62.100 0.064 0.000 1.124 226 T CB 0.717 69.549 68.868 -0.059 0.000 0.931 226 T HN 0.316 nan 8.240 nan 0.000 0.531 227 V N 4.149 124.196 119.914 0.222 0.000 2.349 227 V HA 0.403 4.523 4.120 -0.001 0.000 0.284 227 V C 0.517 176.728 176.094 0.195 0.000 1.014 227 V CA -0.986 61.417 62.300 0.171 0.000 0.826 227 V CB 1.001 32.882 31.823 0.098 0.000 1.009 227 V HN 0.932 nan 8.190 nan 0.000 0.431 228 R N 3.726 124.287 120.500 0.101 0.000 2.438 228 R HA 0.415 4.754 4.340 -0.001 0.000 0.287 228 R C 0.191 176.390 176.300 -0.168 0.000 1.077 228 R CA -0.175 55.801 56.100 -0.206 0.000 1.034 228 R CB 0.759 30.906 30.300 -0.255 0.000 0.993 228 R HN 0.750 nan 8.270 nan 0.000 0.459 229 L N 2.755 123.834 121.223 -0.241 0.000 2.642 229 L HA 0.395 4.734 4.340 -0.001 0.000 0.233 229 L C 0.953 177.734 176.870 -0.149 0.000 1.077 229 L CA 0.297 55.048 54.840 -0.148 0.000 0.879 229 L CB 0.874 42.864 42.059 -0.115 0.000 1.151 229 L HN 0.909 nan 8.230 nan 0.000 0.495 230 G N 0.526 109.199 108.800 -0.211 0.000 2.342 230 G HA2 0.424 4.384 3.960 -0.001 0.000 0.297 230 G HA3 0.424 4.384 3.960 -0.001 0.000 0.297 230 G C -2.009 172.793 174.900 -0.164 0.000 1.313 230 G CA -0.157 44.853 45.100 -0.149 0.000 0.830 230 G HN -0.132 nan 8.290 nan 0.000 0.506 231 I N -1.946 118.574 120.570 -0.085 0.000 3.279 231 I HA 0.897 5.067 4.170 -0.001 0.000 0.315 231 I C -0.636 175.487 176.117 0.009 0.000 1.225 231 I CA -1.355 59.920 61.300 -0.042 0.000 0.947 231 I CB 1.174 39.146 38.000 -0.046 0.000 1.293 231 I HN 1.327 nan 8.210 nan 0.000 0.468 232 V N -0.609 119.327 119.914 0.037 0.000 3.074 232 V HA 1.002 5.121 4.120 -0.001 0.000 0.314 232 V C 0.616 176.706 176.094 -0.006 0.000 1.117 232 V CA 0.170 62.481 62.300 0.019 0.000 1.014 232 V CB 0.554 32.388 31.823 0.018 0.000 1.057 232 V HN 2.075 nan 8.190 nan 0.000 0.438 233 G N 2.067 110.855 108.800 -0.020 0.000 2.596 233 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.295 233 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.295 233 G C 0.405 175.296 174.900 -0.015 0.000 1.240 233 G CA 0.787 45.873 45.100 -0.023 0.000 0.985 233 G HN 1.085 nan 8.290 nan 0.000 0.555 234 K N 1.717 122.109 120.400 -0.013 0.000 2.417 234 K HA 0.405 4.725 4.320 -0.001 0.000 0.196 234 K C 1.517 178.113 176.600 -0.006 0.000 1.023 234 K CA 0.724 57.005 56.287 -0.009 0.000 1.122 234 K CB 0.187 32.683 32.500 -0.007 0.000 0.850 234 K HN 1.904 nan 8.250 nan 0.000 0.521 235 G N 1.531 110.329 108.800 -0.004 0.000 2.198 235 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.257 235 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.257 235 G C 0.399 175.305 174.900 0.011 0.000 1.042 235 G CA -0.048 45.051 45.100 -0.002 0.000 0.791 235 G HN 0.487 nan 8.290 nan 0.000 0.502 236 G N -1.236 107.574 108.800 0.016 0.000 2.508 236 G HA2 0.522 4.481 3.960 -0.001 0.000 0.278 236 G HA3 0.522 4.481 3.960 -0.001 0.000 0.278 236 G C 0.315 175.242 174.900 0.044 0.000 1.389 236 G CA -0.386 44.728 45.100 0.024 0.000 1.050 236 G HN 0.572 nan 8.290 nan 0.000 0.522 237 Q N -0.652 119.176 119.800 0.047 0.000 2.286 237 Q HA 0.349 4.689 4.340 -0.001 0.000 0.290 237 Q C 1.225 177.268 176.000 0.072 0.000 1.049 237 Q CA 1.119 56.961 55.803 0.066 0.000 0.923 237 Q CB 0.710 29.481 28.738 0.055 0.000 1.183 237 Q HN 1.115 nan 8.270 nan 0.000 0.383 238 G N 2.657 111.525 108.800 0.113 0.000 2.184 238 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.264 238 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.264 238 G C 0.212 175.229 174.900 0.195 0.000 0.975 238 G CA 0.424 45.612 45.100 0.146 0.000 0.642 238 G HN 0.727 nan 8.290 nan 0.000 0.536 239 E N -0.479 119.816 120.200 0.158 0.000 2.734 239 E HA 0.236 4.586 4.350 -0.001 0.000 0.211 239 E C 0.636 177.320 176.600 0.140 0.000 0.991 239 E CA -0.358 56.131 56.400 0.149 0.000 1.065 239 E CB 0.661 30.383 29.700 0.037 0.000 1.047 239 E HN 0.482 nan 8.360 nan 0.000 0.470 240 R N 0.901 121.468 120.500 0.112 0.000 2.562 240 R HA 0.566 4.906 4.340 -0.001 0.000 0.298 240 R C -0.512 175.558 176.300 -0.383 0.000 0.961 240 R CA -0.520 55.490 56.100 -0.150 0.000 0.881 240 R CB 2.004 32.213 30.300 -0.151 0.000 1.159 240 R HN -0.031 nan 8.270 nan 0.000 0.450 241 I N 2.952 123.169 120.570 -0.589 0.000 2.404 241 I HA 0.379 4.549 4.170 -0.001 0.000 0.293 241 I C -0.837 174.797 176.117 -0.804 0.000 0.992 241 I CA -0.768 60.147 61.300 -0.641 0.000 1.149 241 I CB 0.997 38.763 38.000 -0.389 0.000 1.315 241 I HN 0.447 nan 8.210 nan 0.000 0.446 242 Y N 2.734 122.753 120.300 -0.469 0.000 2.587 242 Y HA 0.433 4.983 4.550 -0.001 0.000 0.337 242 Y C 0.540 176.390 175.900 -0.084 0.000 1.065 242 Y CA -0.890 57.044 58.100 -0.276 0.000 1.126 242 Y CB 1.729 40.004 38.460 -0.308 0.000 1.279 242 Y HN 0.436 nan 8.280 nan 0.000 0.489 243 S N -0.129 115.682 115.700 0.185 0.000 2.545 243 S HA 0.114 4.584 4.470 -0.001 0.000 0.275 243 S C 1.018 175.764 174.600 0.243 0.000 1.299 243 S CA -0.064 58.230 58.200 0.157 0.000 1.048 243 S CB 0.435 63.685 63.200 0.085 0.000 0.938 243 S HN 0.837 nan 8.310 nan 0.000 0.496 244 T N 2.753 117.421 114.554 0.190 0.000 3.118 244 T HA 0.114 4.463 4.350 -0.001 0.000 0.260 244 T C 1.347 176.107 174.700 0.101 0.000 1.139 244 T CA 0.317 62.501 62.100 0.140 0.000 1.085 244 T CB -0.152 68.756 68.868 0.067 0.000 0.934 244 T HN 0.543 nan 8.240 nan 0.000 0.518 245 R N 1.118 121.653 120.500 0.058 0.000 2.313 245 R HA 0.424 4.763 4.340 -0.001 0.000 0.199 245 R C 1.486 177.761 176.300 -0.042 0.000 0.958 245 R CA 0.324 56.400 56.100 -0.040 0.000 1.047 245 R CB -0.331 29.911 30.300 -0.097 0.000 0.955 245 R HN 0.594 nan 8.270 nan 0.000 0.481 246 G N -0.199 108.667 108.800 0.109 0.000 2.940 246 G HA2 0.526 4.485 3.960 -0.001 0.000 0.164 246 G HA3 0.526 4.485 3.960 -0.001 0.000 0.164 246 G C -0.242 174.822 174.900 0.273 0.000 1.326 246 G CA -0.570 44.638 45.100 0.179 0.000 1.020 246 G HN 0.179 nan 8.290 nan 0.000 0.586 247 I N -2.414 118.272 120.570 0.194 0.000 2.863 247 I HA 0.829 4.999 4.170 -0.001 0.000 0.311 247 I C 0.224 176.394 176.117 0.088 0.000 1.026 247 I CA -1.327 60.046 61.300 0.122 0.000 1.077 247 I CB 2.097 40.136 38.000 0.066 0.000 1.262 247 I HN 0.563 nan 8.210 nan 0.000 0.461 248 A N 3.989 126.834 122.820 0.042 0.000 2.351 248 A HA 0.589 4.909 4.320 -0.001 0.000 0.257 248 A C 0.189 177.759 177.584 -0.025 0.000 1.087 248 A CA -0.695 51.383 52.037 0.068 0.000 0.798 248 A CB 0.198 19.193 19.000 -0.008 0.000 1.033 248 A HN 0.783 nan 8.150 nan 0.000 0.488 249 I N -1.040 119.467 120.570 -0.104 0.000 3.079 249 I HA 0.357 4.526 4.170 -0.001 0.000 0.295 249 I C 0.320 176.407 176.117 -0.050 0.000 1.094 249 I CA -0.466 60.718 61.300 -0.193 0.000 1.295 249 I CB 0.176 37.958 38.000 -0.364 0.000 1.443 249 I HN 0.475 nan 8.210 nan 0.000 0.607 250 T N 5.010 119.544 114.554 -0.034 0.000 2.867 250 T HA 0.245 4.594 4.350 -0.001 0.000 0.297 250 T C 0.221 174.941 174.700 0.033 0.000 0.989 250 T CA -0.169 61.937 62.100 0.009 0.000 1.159 250 T CB -0.194 68.681 68.868 0.011 0.000 0.928 250 T HN 0.282 nan 8.240 nan 0.000 0.538 251 L N 3.744 124.999 121.223 0.055 0.000 2.426 251 L HA 0.335 4.675 4.340 -0.001 0.000 0.271 251 L C 0.982 177.897 176.870 0.075 0.000 1.169 251 L CA -0.343 54.544 54.840 0.079 0.000 0.836 251 L CB 0.488 42.610 42.059 0.105 0.000 1.112 251 L HN 0.732 nan 8.230 nan 0.000 0.465 252 S N 1.085 116.829 115.700 0.075 0.000 2.638 252 S HA 0.693 5.162 4.470 -0.001 0.000 0.302 252 S C 0.284 174.914 174.600 0.049 0.000 1.096 252 S CA -0.220 58.021 58.200 0.069 0.000 0.953 252 S CB 2.034 65.278 63.200 0.073 0.000 1.107 252 S HN 0.625 nan 8.310 nan 0.000 0.503 253 A N 0.069 122.903 122.820 0.024 0.000 1.924 253 A HA 0.312 4.632 4.320 -0.001 0.000 0.211 253 A C 0.852 178.262 177.584 -0.290 0.000 1.198 253 A CA 0.305 52.257 52.037 -0.141 0.000 0.657 253 A CB -0.617 18.251 19.000 -0.220 0.000 0.852 253 A HN 0.844 nan 8.150 nan 0.000 0.454 254 Y N 0.162 120.488 120.300 0.043 0.000 2.584 254 Y HA 0.371 4.921 4.550 -0.001 0.000 0.254 254 Y C 1.537 177.450 175.900 0.022 0.000 1.177 254 Y CA -0.712 57.407 58.100 0.032 0.000 1.216 254 Y CB -0.034 38.443 38.460 0.029 0.000 1.172 254 Y HN 0.273 nan 8.280 nan 0.000 0.529 255 G N 0.497 109.373 108.800 0.126 0.000 2.559 255 G HA2 0.361 4.321 3.960 -0.001 0.000 0.235 255 G HA3 0.361 4.321 3.960 -0.001 0.000 0.235 255 G C 0.518 175.449 174.900 0.052 0.000 1.266 255 G CA 0.407 45.556 45.100 0.083 0.000 0.847 255 G HN 0.377 nan 8.290 nan 0.000 0.583 256 G N -1.185 107.639 108.800 0.041 0.000 3.119 256 G HA2 0.866 4.826 3.960 -0.001 0.000 0.206 256 G HA3 0.866 4.826 3.960 -0.001 0.000 0.206 256 G C 0.266 175.167 174.900 0.002 0.000 1.313 256 G CA 0.023 45.133 45.100 0.016 0.000 1.010 256 G HN 2.068 nan 8.290 nan 0.000 0.578 257 G N -1.723 107.064 108.800 -0.022 0.000 2.699 257 G HA2 0.073 4.032 3.960 -0.001 0.000 0.686 257 G HA3 0.073 4.032 3.960 -0.001 0.000 0.686 257 G C 0.581 175.413 174.900 -0.113 0.000 1.301 257 G CA 0.161 45.234 45.100 -0.046 0.000 0.816 257 G HN 1.340 nan 8.290 nan 0.000 0.595 258 I N -0.259 120.173 120.570 -0.231 0.000 2.454 258 I HA 0.146 4.316 4.170 -0.001 0.000 0.254 258 I C 1.416 177.253 176.117 -0.466 0.000 1.156 258 I CA 1.176 62.232 61.300 -0.406 0.000 1.433 258 I CB -0.255 37.379 38.000 -0.611 0.000 1.082 258 I HN 0.391 nan 8.210 nan 0.000 0.432 259 F N 1.471 121.393 119.950 -0.046 0.000 2.975 259 F HA 0.542 5.068 4.527 -0.001 0.000 0.311 259 F C 1.009 176.760 175.800 -0.081 0.000 1.239 259 F CA -0.801 57.166 58.000 -0.057 0.000 1.282 259 F CB -1.126 37.856 39.000 -0.030 0.000 1.071 259 F HN -0.080 nan 8.300 nan 0.000 0.516 260 A N 0.916 123.728 122.820 -0.013 0.000 2.567 260 A HA 0.185 4.504 4.320 -0.001 0.000 0.240 260 A C 1.356 178.873 177.584 -0.112 0.000 1.053 260 A CA 0.273 52.278 52.037 -0.053 0.000 0.755 260 A CB -0.118 18.833 19.000 -0.081 0.000 0.978 260 A HN 0.791 nan 8.150 nan 0.000 0.507 261 K N -0.284 120.097 120.400 -0.032 0.000 3.584 261 K HA -0.255 4.065 4.320 -0.001 0.000 0.300 261 K C 1.001 177.617 176.600 0.026 0.000 1.285 261 K CA 2.091 58.371 56.287 -0.011 0.000 1.008 261 K CB -2.042 30.437 32.500 -0.034 0.000 1.271 261 K HN 1.172 nan 8.250 nan 0.000 0.447 262 T N -3.673 110.899 114.554 0.030 0.000 3.010 262 T HA 0.410 4.759 4.350 -0.001 0.000 0.253 262 T C 0.773 175.590 174.700 0.196 0.000 0.939 262 T CA 0.907 63.078 62.100 0.119 0.000 0.910 262 T CB 1.249 70.192 68.868 0.126 0.000 1.226 262 T HN 0.984 nan 8.240 nan 0.000 0.508 263 G N -0.016 108.875 108.800 0.152 0.000 2.707 263 G HA2 0.366 4.325 3.960 -0.001 0.000 0.686 263 G HA3 0.366 4.325 3.960 -0.001 0.000 0.686 263 G C -0.102 174.726 174.900 -0.121 0.000 1.315 263 G CA -0.444 44.702 45.100 0.077 0.000 0.832 263 G HN 1.054 nan 8.290 nan 0.000 0.573 264 G N -0.929 107.505 108.800 -0.609 0.000 2.410 264 G HA2 0.787 4.747 3.960 -0.001 0.000 0.330 264 G HA3 0.787 4.747 3.960 -0.001 0.000 0.330 264 G C -1.187 173.090 174.900 -1.038 0.000 1.142 264 G CA -0.648 43.675 45.100 -1.295 0.000 0.902 264 G HN 0.875 nan 8.290 nan 0.000 0.491 265 Y N -0.597 119.472 120.300 -0.385 0.000 2.524 265 Y HA 0.402 4.951 4.550 -0.001 0.000 0.347 265 Y C -0.330 175.485 175.900 -0.142 0.000 1.005 265 Y CA -0.979 57.024 58.100 -0.161 0.000 1.025 265 Y CB 2.464 40.883 38.460 -0.068 0.000 1.275 265 Y HN 0.497 nan 8.280 nan 0.000 0.460 266 L N 3.790 125.037 121.223 0.040 0.000 2.283 266 L HA 0.629 4.969 4.340 -0.001 0.000 0.287 266 L C -1.184 175.716 176.870 0.051 0.000 1.073 266 L CA -0.292 54.557 54.840 0.016 0.000 0.822 266 L CB 0.075 42.132 42.059 -0.005 0.000 1.186 266 L HN 0.418 nan 8.230 nan 0.000 0.436 267 V N 5.341 125.279 119.914 0.040 0.000 2.443 267 V HA 0.351 4.471 4.120 -0.001 0.000 0.293 267 V C 0.288 176.396 176.094 0.022 0.000 1.021 267 V CA -0.901 61.420 62.300 0.034 0.000 0.848 267 V CB 1.064 32.907 31.823 0.033 0.000 0.998 267 V HN 0.884 nan 8.190 nan 0.000 0.424 268 N N 4.043 122.753 118.700 0.016 0.000 2.705 268 N HA -0.246 4.493 4.740 -0.001 0.000 0.255 268 N C 1.185 176.703 175.510 0.013 0.000 1.008 268 N CA 0.573 53.630 53.050 0.012 0.000 0.742 268 N CB -0.690 37.804 38.487 0.012 0.000 0.906 268 N HN 1.408 nan 8.380 nan 0.000 0.541 269 G N -1.139 107.668 108.800 0.011 0.000 2.205 269 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.261 269 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.261 269 G C 0.052 174.961 174.900 0.015 0.000 0.980 269 G CA 1.040 46.146 45.100 0.011 0.000 0.632 269 G HN 0.502 nan 8.290 nan 0.000 0.533 270 K N 0.495 120.907 120.400 0.021 0.000 2.281 270 K HA 0.657 4.977 4.320 -0.001 0.000 0.242 270 K C 0.018 176.637 176.600 0.032 0.000 0.971 270 K CA -0.099 56.206 56.287 0.031 0.000 0.834 270 K CB 1.676 34.198 32.500 0.036 0.000 1.181 270 K HN 0.263 nan 8.250 nan 0.000 0.435 271 T N -0.514 114.071 114.554 0.051 0.000 2.794 271 T HA 0.629 4.979 4.350 -0.001 0.000 0.280 271 T C -0.466 174.303 174.700 0.115 0.000 0.987 271 T CA -0.981 61.142 62.100 0.039 0.000 0.993 271 T CB 0.793 69.706 68.868 0.075 0.000 0.939 271 T HN 0.810 nan 8.240 nan 0.000 0.449 272 R N 1.321 121.847 120.500 0.043 0.000 2.692 272 R HA 0.571 4.910 4.340 -0.001 0.000 0.269 272 R C -0.967 175.392 176.300 0.099 0.000 1.030 272 R CA -1.280 54.915 56.100 0.158 0.000 0.882 272 R CB 1.418 31.781 30.300 0.105 0.000 1.250 272 R HN 0.758 nan 8.270 nan 0.000 0.465 273 K N 1.611 122.167 120.400 0.260 0.000 2.127 273 K HA 0.400 4.719 4.320 -0.001 0.000 0.240 273 K C -0.464 176.251 176.600 0.192 0.000 1.024 273 K CA -0.861 55.570 56.287 0.240 0.000 0.918 273 K CB 0.717 33.373 32.500 0.261 0.000 1.108 273 K HN 0.404 nan 8.250 nan 0.000 0.485 274 L N 1.054 122.396 121.223 0.198 0.000 2.418 274 L HA 0.162 4.501 4.340 -0.001 0.000 0.265 274 L C 0.878 177.934 176.870 0.310 0.000 1.143 274 L CA -0.783 54.161 54.840 0.173 0.000 0.809 274 L CB 0.516 42.635 42.059 0.100 0.000 1.124 274 L HN 0.652 nan 8.230 nan 0.000 0.456 275 H N 2.841 121.990 119.070 0.132 0.000 2.505 275 H HA 0.164 4.719 4.556 -0.001 0.000 0.351 275 H C -2.050 173.299 175.328 0.036 0.000 1.151 275 H CA -1.830 54.293 56.048 0.124 0.000 1.339 275 H CB 2.088 31.878 29.762 0.046 0.000 1.483 275 H HN 0.284 nan 8.280 nan 0.000 0.558 276 P HA -0.174 nan 4.420 nan 0.000 0.216 276 P C 1.453 178.665 177.300 -0.146 0.000 1.150 276 P CA 1.490 64.384 63.100 -0.343 0.000 0.843 276 P CB 0.222 31.634 31.700 -0.479 0.000 0.787 277 R N 0.655 121.298 120.500 0.239 0.000 2.115 277 R HA -0.103 4.236 4.340 -0.001 0.000 0.230 277 R C 1.866 178.129 176.300 -0.061 0.000 1.111 277 R CA 1.656 57.806 56.100 0.084 0.000 0.976 277 R CB -1.086 29.289 30.300 0.126 0.000 0.870 277 R HN 0.211 nan 8.270 nan 0.000 0.445 278 E N -0.970 119.231 120.200 0.002 0.000 2.152 278 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 278 E C 2.042 178.549 176.600 -0.155 0.000 0.983 278 E CA 1.168 57.525 56.400 -0.072 0.000 0.818 278 E CB -0.130 29.550 29.700 -0.033 0.000 0.758 278 E HN 0.318 nan 8.360 nan 0.000 0.467 279 C N 0.931 120.107 119.300 -0.207 0.000 2.429 279 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 279 C C 2.926 177.540 174.990 -0.627 0.000 1.262 279 C CA 0.841 59.674 59.018 -0.309 0.000 1.733 279 C CB -0.906 26.690 27.740 -0.240 0.000 2.010 279 C HN 0.528 nan 8.230 nan 0.000 0.483 280 A N 0.832 123.045 122.820 -1.013 0.000 1.883 280 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 280 A C 2.214 179.648 177.584 -0.251 0.000 1.186 280 A CA 1.671 53.116 52.037 -0.988 0.000 0.624 280 A CB -0.540 18.069 19.000 -0.652 0.000 0.822 280 A HN 0.677 nan 8.150 nan 0.000 0.444 281 R N -0.916 119.479 120.500 -0.175 0.000 2.081 281 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 281 R C 1.867 178.135 176.300 -0.052 0.000 1.131 281 R CA 1.329 57.389 56.100 -0.066 0.000 0.960 281 R CB -0.542 29.718 30.300 -0.067 0.000 0.856 281 R HN 0.356 nan 8.270 nan 0.000 0.436 282 V N 0.913 120.774 119.914 -0.089 0.000 2.913 282 V HA -0.146 3.974 4.120 -0.001 0.000 0.260 282 V C 1.704 177.796 176.094 -0.003 0.000 1.098 282 V CA 1.225 63.490 62.300 -0.058 0.000 1.121 282 V CB -0.166 31.610 31.823 -0.079 0.000 0.714 282 V HN 0.327 nan 8.190 nan 0.000 0.487 283 M N -0.867 118.753 119.600 0.033 0.000 2.371 283 M HA 0.335 4.815 4.480 -0.001 0.000 0.246 283 M C 1.630 178.042 176.300 0.186 0.000 1.103 283 M CA 0.829 56.228 55.300 0.164 0.000 1.010 283 M CB -0.107 32.680 32.600 0.312 0.000 1.457 283 M HN 0.436 nan 8.290 nan 0.000 0.486 284 G N 0.522 109.378 108.800 0.094 0.000 2.148 284 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 284 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 284 G C -0.258 174.634 174.900 -0.014 0.000 0.981 284 G CA -0.114 44.995 45.100 0.015 0.000 0.670 284 G HN 0.429 nan 8.290 nan 0.000 0.528 285 Y N 1.898 122.172 120.300 -0.044 0.000 2.359 285 Y HA 0.431 4.981 4.550 -0.001 0.000 0.330 285 Y C -1.050 174.855 175.900 0.008 0.000 1.143 285 Y CA -1.618 56.468 58.100 -0.023 0.000 1.318 285 Y CB 0.823 39.269 38.460 -0.024 0.000 1.234 285 Y HN 0.057 nan 8.280 nan 0.000 0.522 286 P HA 0.008 nan 4.420 nan 0.000 0.274 286 P C -0.281 177.117 177.300 0.164 0.000 1.231 286 P CA -0.189 62.984 63.100 0.120 0.000 0.790 286 P CB 1.212 32.969 31.700 0.096 0.000 0.951 287 D N 0.460 120.920 120.400 0.099 0.000 2.309 287 D HA -0.115 4.525 4.640 -0.001 0.000 0.212 287 D C 1.806 178.166 176.300 0.100 0.000 0.968 287 D CA 1.380 55.434 54.000 0.089 0.000 0.882 287 D CB -0.317 40.509 40.800 0.043 0.000 0.918 287 D HN 0.429 nan 8.370 nan 0.000 0.503 288 S N -0.836 114.923 115.700 0.098 0.000 2.481 288 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 288 S C 0.865 175.508 174.600 0.070 0.000 0.996 288 S CA -0.280 57.957 58.200 0.062 0.000 0.942 288 S CB -0.542 62.681 63.200 0.037 0.000 0.768 288 S HN 0.247 nan 8.310 nan 0.000 0.520 289 Y N 3.770 124.105 120.300 0.058 0.000 2.544 289 Y HA 0.284 4.833 4.550 -0.001 0.000 0.330 289 Y C 0.105 176.043 175.900 0.064 0.000 1.136 289 Y CA -0.544 57.602 58.100 0.075 0.000 1.417 289 Y CB 0.363 38.976 38.460 0.254 0.000 1.229 289 Y HN 0.083 nan 8.280 nan 0.000 0.532 290 K N 6.490 126.661 120.400 -0.381 0.000 2.312 290 K HA 0.372 4.692 4.320 -0.001 0.000 0.287 290 K C -0.520 176.037 176.600 -0.071 0.000 1.062 290 K CA -0.720 55.452 56.287 -0.192 0.000 0.934 290 K CB 0.728 33.073 32.500 -0.258 0.000 1.027 290 K HN 0.532 nan 8.250 nan 0.000 0.478 291 V N 0.099 120.091 119.914 0.130 0.000 2.953 291 V HA 0.135 4.255 4.120 -0.001 0.000 0.304 291 V C 0.533 176.683 176.094 0.094 0.000 1.073 291 V CA -0.745 61.685 62.300 0.216 0.000 1.064 291 V CB 1.018 33.009 31.823 0.280 0.000 1.047 291 V HN 0.762 nan 8.190 nan 0.000 0.478 292 H N 5.315 124.399 119.070 0.024 0.000 2.897 292 H HA 0.188 4.744 4.556 -0.001 0.000 0.347 292 H C -1.553 173.767 175.328 -0.014 0.000 1.068 292 H CA -0.746 55.304 56.048 0.003 0.000 1.426 292 H CB 1.900 31.663 29.762 0.001 0.000 1.410 292 H HN 0.615 nan 8.280 nan 0.000 0.597 293 P HA -0.127 nan 4.420 nan 0.000 0.221 293 P C 0.494 177.797 177.300 0.006 0.000 1.145 293 P CA 0.687 63.698 63.100 -0.149 0.000 0.795 293 P CB 0.290 31.859 31.700 -0.218 0.000 0.775 294 S N 0.161 115.997 115.700 0.228 0.000 2.430 294 S HA 0.223 4.692 4.470 -0.001 0.000 0.289 294 S C 1.494 176.122 174.600 0.047 0.000 1.143 294 S CA -0.148 58.133 58.200 0.134 0.000 1.067 294 S CB 0.137 63.390 63.200 0.087 0.000 0.964 294 S HN 0.216 nan 8.310 nan 0.000 0.485 295 T N 2.457 116.995 114.554 -0.025 0.000 2.788 295 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 295 T C 1.983 176.646 174.700 -0.061 0.000 1.044 295 T CA 1.716 63.736 62.100 -0.134 0.000 1.139 295 T CB -0.646 68.160 68.868 -0.103 0.000 0.867 295 T HN 0.535 nan 8.240 nan 0.000 0.454 296 S N 0.511 116.242 115.700 0.051 0.000 2.368 296 S HA -0.151 4.319 4.470 -0.001 0.000 0.225 296 S C 2.318 176.921 174.600 0.004 0.000 1.030 296 S CA 0.986 59.250 58.200 0.106 0.000 0.999 296 S CB -0.498 62.714 63.200 0.020 0.000 0.844 296 S HN 0.476 nan 8.310 nan 0.000 0.459 297 Q N 0.686 120.409 119.800 -0.128 0.000 2.119 297 Q HA 0.094 4.434 4.340 -0.001 0.000 0.201 297 Q C 2.481 178.393 176.000 -0.147 0.000 0.972 297 Q CA 1.346 57.010 55.803 -0.233 0.000 0.847 297 Q CB -0.881 27.545 28.738 -0.520 0.000 0.903 297 Q HN 0.646 nan 8.270 nan 0.000 0.433 298 A N 0.042 122.808 122.820 -0.090 0.000 1.877 298 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 298 A C 1.862 179.465 177.584 0.033 0.000 1.186 298 A CA 1.244 53.246 52.037 -0.059 0.000 0.620 298 A CB -0.833 18.137 19.000 -0.049 0.000 0.822 298 A HN 0.297 nan 8.150 nan 0.000 0.443 299 Y N 0.133 120.480 120.300 0.078 0.000 2.181 299 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 299 Y C 2.416 178.331 175.900 0.025 0.000 1.146 299 Y CA 1.706 59.858 58.100 0.088 0.000 1.164 299 Y CB -0.377 38.106 38.460 0.038 0.000 0.982 299 Y HN 0.375 nan 8.280 nan 0.000 0.515 300 K N 0.323 120.779 120.400 0.094 0.000 2.026 300 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 300 K C 1.937 178.489 176.600 -0.081 0.000 1.048 300 K CA 1.877 58.124 56.287 -0.066 0.000 0.929 300 K CB -0.143 32.254 32.500 -0.171 0.000 0.713 300 K HN 0.403 nan 8.250 nan 0.000 0.439 301 Q N -0.580 119.152 119.800 -0.113 0.000 2.050 301 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 301 Q C 2.028 177.894 176.000 -0.224 0.000 0.980 301 Q CA 1.743 57.431 55.803 -0.192 0.000 0.840 301 Q CB -0.144 28.413 28.738 -0.302 0.000 0.898 301 Q HN 0.262 nan 8.270 nan 0.000 0.424 302 F N 0.111 120.020 119.950 -0.068 0.000 2.234 302 F HA -0.029 4.497 4.527 -0.001 0.000 0.299 302 F C 2.294 178.084 175.800 -0.017 0.000 1.087 302 F CA 1.205 59.146 58.000 -0.097 0.000 1.340 302 F CB -0.742 38.188 39.000 -0.117 0.000 1.031 302 F HN 0.129 nan 8.300 nan 0.000 0.500 303 G N -0.711 108.187 108.800 0.163 0.000 2.443 303 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 303 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 303 G C 1.620 176.560 174.900 0.068 0.000 1.131 303 G CA 0.749 45.914 45.100 0.108 0.000 0.775 303 G HN 0.229 nan 8.290 nan 0.000 0.547 304 N N -0.207 118.517 118.700 0.040 0.000 2.424 304 N HA 0.101 4.841 4.740 -0.001 0.000 0.178 304 N C 1.451 177.001 175.510 0.067 0.000 1.060 304 N CA 0.054 53.131 53.050 0.044 0.000 0.901 304 N CB 0.223 38.729 38.487 0.032 0.000 0.979 304 N HN 0.192 nan 8.380 nan 0.000 0.451 305 S N -0.553 115.197 115.700 0.084 0.000 2.602 305 S HA 0.347 4.817 4.470 -0.001 0.000 0.257 305 S C 0.088 174.767 174.600 0.130 0.000 1.250 305 S CA -0.475 57.803 58.200 0.131 0.000 0.986 305 S CB 0.445 63.745 63.200 0.167 0.000 1.040 305 S HN 0.034 nan 8.310 nan 0.000 0.562 306 V N -0.533 119.469 119.914 0.147 0.000 2.960 306 V HA 0.709 4.829 4.120 -0.001 0.000 0.315 306 V C -0.596 175.547 176.094 0.082 0.000 1.087 306 V CA -0.964 61.370 62.300 0.058 0.000 0.982 306 V CB 1.431 33.171 31.823 -0.138 0.000 1.039 306 V HN 0.470 nan 8.190 nan 0.000 0.437 307 V N 4.660 124.601 119.914 0.044 0.000 2.405 307 V HA 0.161 4.280 4.120 -0.001 0.000 0.264 307 V C 1.532 177.564 176.094 -0.104 0.000 1.048 307 V CA -0.239 62.074 62.300 0.022 0.000 0.966 307 V CB 0.548 32.402 31.823 0.051 0.000 1.015 307 V HN 0.805 nan 8.190 nan 0.000 0.477 308 I N 4.465 124.922 120.570 -0.187 0.000 2.118 308 I HA -0.228 3.942 4.170 -0.001 0.000 0.241 308 I C 2.111 178.080 176.117 -0.246 0.000 1.070 308 I CA 1.704 62.832 61.300 -0.287 0.000 1.327 308 I CB -1.343 36.427 38.000 -0.382 0.000 1.034 308 I HN 0.634 nan 8.210 nan 0.000 0.405 309 N N 0.934 119.515 118.700 -0.198 0.000 2.061 309 N HA -0.154 4.585 4.740 -0.001 0.000 0.193 309 N C 1.947 177.279 175.510 -0.296 0.000 1.030 309 N CA 1.295 54.185 53.050 -0.266 0.000 0.856 309 N CB -0.840 37.605 38.487 -0.070 0.000 1.023 309 N HN 0.210 nan 8.380 nan 0.000 0.424 310 V N 1.070 120.908 119.914 -0.127 0.000 2.295 310 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 310 V C 2.192 178.129 176.094 -0.262 0.000 1.049 310 V CA 1.357 63.547 62.300 -0.184 0.000 1.024 310 V CB -0.642 31.037 31.823 -0.241 0.000 0.648 310 V HN 0.302 nan 8.190 nan 0.000 0.447 311 L N -0.656 120.416 121.223 -0.252 0.000 2.131 311 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 311 L C 2.674 179.499 176.870 -0.075 0.000 1.092 311 L CA 1.456 56.208 54.840 -0.146 0.000 0.759 311 L CB -0.629 41.236 42.059 -0.323 0.000 0.903 311 L HN 0.411 nan 8.230 nan 0.000 0.435 312 Q N -0.790 118.890 119.800 -0.200 0.000 2.050 312 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 312 Q C 2.226 178.160 176.000 -0.111 0.000 0.980 312 Q CA 1.756 57.438 55.803 -0.201 0.000 0.840 312 Q CB -0.203 28.313 28.738 -0.370 0.000 0.898 312 Q HN 0.434 nan 8.270 nan 0.000 0.424 313 Y N 0.450 120.730 120.300 -0.032 0.000 2.224 313 Y HA -0.189 4.361 4.550 -0.001 0.000 0.289 313 Y C 2.041 177.931 175.900 -0.017 0.000 1.146 313 Y CA 0.778 58.865 58.100 -0.022 0.000 1.182 313 Y CB -0.370 38.067 38.460 -0.039 0.000 0.983 313 Y HN 0.113 nan 8.280 nan 0.000 0.524 314 I N -0.661 119.947 120.570 0.063 0.000 2.202 314 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 314 I C 2.563 178.649 176.117 -0.051 0.000 1.091 314 I CA 1.133 62.420 61.300 -0.021 0.000 1.368 314 I CB -0.638 37.302 38.000 -0.101 0.000 1.058 314 I HN 0.159 nan 8.210 nan 0.000 0.410 315 A N 0.093 122.899 122.820 -0.023 0.000 1.933 315 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 315 A C 2.291 179.899 177.584 0.041 0.000 1.175 315 A CA 1.513 53.536 52.037 -0.022 0.000 0.628 315 A CB -1.051 17.977 19.000 0.047 0.000 0.814 315 A HN 0.514 nan 8.150 nan 0.000 0.444 316 Y N 1.168 121.461 120.300 -0.012 0.000 2.181 316 Y HA -0.224 4.325 4.550 -0.001 0.000 0.288 316 Y C 2.110 178.021 175.900 0.017 0.000 1.146 316 Y CA 2.162 60.268 58.100 0.011 0.000 1.164 316 Y CB -0.140 38.341 38.460 0.036 0.000 0.982 316 Y HN 0.352 nan 8.280 nan 0.000 0.515 317 N N 0.172 118.986 118.700 0.190 0.000 2.331 317 N HA -0.114 4.626 4.740 -0.001 0.000 0.180 317 N C 1.799 177.403 175.510 0.158 0.000 1.019 317 N CA 1.447 54.550 53.050 0.087 0.000 0.881 317 N CB -0.276 38.169 38.487 -0.071 0.000 0.972 317 N HN 0.429 nan 8.380 nan 0.000 0.435 318 I N 0.066 120.752 120.570 0.194 0.000 2.202 318 I HA -0.139 4.031 4.170 -0.001 0.000 0.242 318 I C 2.318 178.522 176.117 0.146 0.000 1.091 318 I CA 1.207 62.651 61.300 0.241 0.000 1.368 318 I CB -0.575 37.400 38.000 -0.042 0.000 1.058 318 I HN 0.153 nan 8.210 nan 0.000 0.410 319 G N -0.050 108.754 108.800 0.008 0.000 2.418 319 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 319 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 319 G C 1.756 176.604 174.900 -0.086 0.000 1.158 319 G CA 0.930 45.997 45.100 -0.056 0.000 0.771 319 G HN 0.342 nan 8.290 nan 0.000 0.545 320 S N 0.773 116.388 115.700 -0.142 0.000 2.370 320 S HA -0.125 4.344 4.470 -0.001 0.000 0.226 320 S C 2.738 177.319 174.600 -0.032 0.000 1.033 320 S CA 1.481 59.611 58.200 -0.116 0.000 1.011 320 S CB -0.266 62.873 63.200 -0.102 0.000 0.852 320 S HN 0.373 nan 8.310 nan 0.000 0.457 321 S N 1.495 117.185 115.700 -0.017 0.000 2.355 321 S HA 0.078 4.548 4.470 -0.001 0.000 0.222 321 S C 1.816 176.394 174.600 -0.036 0.000 1.031 321 S CA 0.854 59.022 58.200 -0.053 0.000 0.993 321 S CB -0.403 62.710 63.200 -0.145 0.000 0.859 321 S HN 0.362 nan 8.310 nan 0.000 0.453 322 L N 1.721 122.941 121.223 -0.004 0.000 2.131 322 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 322 L C 1.751 178.622 176.870 0.001 0.000 1.092 322 L CA 0.837 55.683 54.840 0.010 0.000 0.759 322 L CB -0.565 41.535 42.059 0.069 0.000 0.903 322 L HN 0.271 nan 8.230 nan 0.000 0.435 323 N N -0.340 118.365 118.700 0.009 0.000 2.463 323 N HA -0.077 4.663 4.740 -0.001 0.000 0.181 323 N C 0.278 175.810 175.510 0.037 0.000 1.078 323 N CA 0.371 53.423 53.050 0.003 0.000 0.902 323 N CB 0.024 38.504 38.487 -0.012 0.000 0.970 323 N HN 0.108 nan 8.380 nan 0.000 0.451 324 F N 2.414 122.313 119.950 -0.086 0.000 2.462 324 F HA 0.196 4.723 4.527 -0.000 0.000 0.354 324 F C -0.097 175.648 175.800 -0.091 0.000 1.192 324 F CA -0.618 57.333 58.000 -0.082 0.000 1.173 324 F CB -0.040 38.911 39.000 -0.082 0.000 1.402 324 F HN -0.273 nan 8.300 nan 0.000 0.595 325 K N 6.968 127.077 120.400 -0.486 0.000 2.954 325 K HA 0.273 4.593 4.320 -0.001 0.000 0.171 325 K C -2.341 173.927 176.600 -0.553 0.000 1.079 325 K CA -1.464 54.546 56.287 -0.461 0.000 0.908 325 K CB 0.379 32.704 32.500 -0.291 0.000 1.142 325 K HN 0.379 nan 8.250 nan 0.000 0.613 326 P HA 0.039 nan 4.420 nan 0.000 0.272 326 P C -0.379 176.738 177.300 -0.306 0.000 1.240 326 P CA -0.195 62.627 63.100 -0.464 0.000 0.791 326 P CB 0.655 32.068 31.700 -0.479 0.000 0.978 327 Y N 0.000 120.211 120.300 -0.148 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.042 58.100 -0.096 0.000 1.940 327 Y CB 0.000 38.419 38.460 -0.067 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758