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 2c7p_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 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 I N -1.481 119.023 120.570 -0.111 0.000 3.076 2 I HA 0.705 4.875 4.170 -0.001 0.000 0.313 2 I C -0.496 175.579 176.117 -0.070 0.000 1.053 2 I CA -0.599 60.653 61.300 -0.081 0.000 1.048 2 I CB 1.753 39.697 38.000 -0.093 0.000 1.264 2 I HN 0.910 nan 8.210 nan 0.000 0.498 3 E N 2.670 122.842 120.200 -0.046 0.000 2.249 3 E HA 0.374 4.724 4.350 -0.001 0.000 0.280 3 E C -1.328 175.254 176.600 -0.031 0.000 1.016 3 E CA -0.752 55.631 56.400 -0.028 0.000 0.830 3 E CB 1.299 30.989 29.700 -0.015 0.000 1.081 3 E HN 0.477 nan 8.360 nan 0.000 0.395 4 I N 5.476 126.041 120.570 -0.008 0.000 2.382 4 I HA 0.139 4.309 4.170 -0.001 0.000 0.285 4 I C 0.838 176.983 176.117 0.047 0.000 1.007 4 I CA -0.317 60.993 61.300 0.016 0.000 1.142 4 I CB 1.254 39.290 38.000 0.061 0.000 1.289 4 I HN 0.649 nan 8.210 nan 0.000 0.453 5 K N 2.272 122.697 120.400 0.042 0.000 2.076 5 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 5 K C 0.343 176.993 176.600 0.083 0.000 1.051 5 K CA 0.904 57.221 56.287 0.050 0.000 0.949 5 K CB 0.139 32.657 32.500 0.032 0.000 0.726 5 K HN 0.446 nan 8.250 nan 0.000 0.443 6 D N 2.042 122.524 120.400 0.137 0.000 2.422 6 D HA -0.002 4.637 4.640 -0.001 0.000 0.227 6 D C -0.645 175.766 176.300 0.186 0.000 1.190 6 D CA -0.135 53.969 54.000 0.173 0.000 0.905 6 D CB 0.399 41.349 40.800 0.250 0.000 1.034 6 D HN -0.212 nan 8.370 nan 0.000 0.507 7 K N 4.256 124.718 120.400 0.102 0.000 2.081 7 K HA 0.014 4.334 4.320 -0.001 0.000 0.230 7 K C 1.105 177.718 176.600 0.022 0.000 1.199 7 K CA -0.129 56.203 56.287 0.075 0.000 1.130 7 K CB 0.397 32.934 32.500 0.062 0.000 1.386 7 K HN 0.521 nan 8.250 nan 0.000 0.280 8 Q N 0.500 120.274 119.800 -0.044 0.000 2.234 8 Q HA -0.101 4.239 4.340 -0.001 0.000 0.206 8 Q C 1.227 177.189 176.000 -0.064 0.000 0.980 8 Q CA 1.152 56.869 55.803 -0.142 0.000 0.869 8 Q CB 0.098 28.595 28.738 -0.402 0.000 0.912 8 Q HN 0.514 nan 8.270 nan 0.000 0.436 9 L N 0.571 121.785 121.223 -0.015 0.000 2.700 9 L HA 0.133 4.473 4.340 -0.001 0.000 0.234 9 L C 0.331 177.233 176.870 0.053 0.000 1.156 9 L CA -0.282 54.570 54.840 0.021 0.000 0.946 9 L CB 0.119 42.194 42.059 0.026 0.000 1.216 9 L HN -0.120 nan 8.230 nan 0.000 0.493 10 T N 0.795 115.376 114.554 0.045 0.000 2.934 10 T HA 0.221 4.571 4.350 -0.001 0.000 0.306 10 T C 1.278 176.011 174.700 0.057 0.000 1.042 10 T CA 1.195 63.329 62.100 0.056 0.000 1.145 10 T CB 0.922 69.817 68.868 0.044 0.000 0.982 10 T HN 0.629 nan 8.240 nan 0.000 0.544 11 G N 2.402 111.243 108.800 0.068 0.000 2.176 11 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.253 11 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.253 11 G C 0.058 175.005 174.900 0.077 0.000 0.979 11 G CA -0.253 44.884 45.100 0.062 0.000 0.641 11 G HN 0.654 nan 8.290 nan 0.000 0.530 12 L N 0.335 121.621 121.223 0.104 0.000 2.322 12 L HA 0.689 5.029 4.340 -0.001 0.000 0.279 12 L C 0.790 177.779 176.870 0.197 0.000 1.036 12 L CA -0.992 53.928 54.840 0.133 0.000 0.807 12 L CB 1.373 43.509 42.059 0.129 0.000 1.226 12 L HN 0.097 nan 8.230 nan 0.000 0.433 13 R N 2.475 123.093 120.500 0.195 0.000 2.532 13 R HA 0.670 5.010 4.340 -0.001 0.000 0.295 13 R C -1.037 175.457 176.300 0.325 0.000 0.968 13 R CA -0.441 55.781 56.100 0.203 0.000 0.916 13 R CB 1.643 32.019 30.300 0.126 0.000 1.124 13 R HN 0.447 nan 8.270 nan 0.000 0.463 14 F N 0.737 120.757 119.950 0.117 0.000 2.629 14 F HA 0.693 5.219 4.527 -0.001 0.000 0.316 14 F C -0.886 174.923 175.800 0.016 0.000 1.081 14 F CA -1.717 56.347 58.000 0.107 0.000 0.954 14 F CB 1.088 40.151 39.000 0.106 0.000 1.337 14 F HN 0.423 nan 8.300 nan 0.000 0.474 15 I N -0.225 120.345 120.570 0.000 0.000 2.603 15 I HA 0.617 4.786 4.170 -0.001 0.000 0.300 15 I C -1.430 174.693 176.117 0.010 0.000 1.017 15 I CA -0.606 60.600 61.300 -0.157 0.000 1.098 15 I CB 2.049 39.864 38.000 -0.307 0.000 1.279 15 I HN 0.608 nan 8.210 nan 0.000 0.437 16 D N 6.398 126.751 120.400 -0.077 0.000 2.493 16 D HA 0.429 5.068 4.640 -0.001 0.000 0.235 16 D C -0.610 175.574 176.300 -0.194 0.000 1.117 16 D CA -0.211 53.767 54.000 -0.037 0.000 0.930 16 D CB 0.560 41.379 40.800 0.031 0.000 1.010 16 D HN 0.529 nan 8.370 nan 0.000 0.514 17 L N 2.675 123.773 121.223 -0.208 0.000 2.375 17 L HA 0.314 4.654 4.340 -0.001 0.000 0.271 17 L C 0.465 177.190 176.870 -0.241 0.000 1.107 17 L CA -0.919 53.702 54.840 -0.365 0.000 0.806 17 L CB 0.386 42.202 42.059 -0.404 0.000 1.146 17 L HN 0.342 nan 8.230 nan 0.000 0.447 18 F N 0.470 120.344 119.950 -0.127 0.000 3.048 18 F HA -0.300 4.226 4.527 -0.001 0.000 0.269 18 F C 1.582 177.361 175.800 -0.035 0.000 0.960 18 F CA 0.556 58.510 58.000 -0.078 0.000 0.909 18 F CB -1.956 37.025 39.000 -0.032 0.000 0.837 18 F HN 0.625 nan 8.300 nan 0.000 0.768 19 A N 0.198 122.997 122.820 -0.035 0.000 1.927 19 A HA 0.148 4.468 4.320 -0.001 0.000 0.220 19 A C 2.595 180.289 177.584 0.184 0.000 1.185 19 A CA 2.549 54.594 52.037 0.012 0.000 0.639 19 A CB -1.105 17.696 19.000 -0.331 0.000 0.820 19 A HN 1.962 nan 8.150 nan 0.000 0.451 20 G N -1.191 107.699 108.800 0.151 0.000 2.629 20 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.313 20 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.313 20 G C 0.848 175.939 174.900 0.318 0.000 1.217 20 G CA 0.619 45.837 45.100 0.198 0.000 0.994 20 G HN 0.813 nan 8.290 nan 0.000 0.549 21 L N 2.125 123.520 121.223 0.286 0.000 2.478 21 L HA 0.379 4.719 4.340 -0.001 0.000 0.223 21 L C 2.208 179.468 176.870 0.651 0.000 1.140 21 L CA 1.066 56.130 54.840 0.374 0.000 0.842 21 L CB -0.294 41.754 42.059 -0.019 0.000 0.953 21 L HN 1.977 nan 8.230 nan 0.000 0.452 22 G N -0.603 108.552 108.800 0.591 0.000 2.140 22 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.211 22 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.211 22 G C 0.838 175.961 174.900 0.373 0.000 1.013 22 G CA 0.048 45.460 45.100 0.519 0.000 0.705 22 G HN 0.400 nan 8.290 nan 0.000 0.508 23 G N 0.124 109.117 108.800 0.322 0.000 2.446 23 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.217 23 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.217 23 G C 1.462 176.337 174.900 -0.042 0.000 1.168 23 G CA 1.585 46.723 45.100 0.064 0.000 0.771 23 G HN 0.501 nan 8.290 nan 0.000 0.551 24 F N 0.522 120.477 119.950 0.008 0.000 2.171 24 F HA 0.054 4.580 4.527 -0.001 0.000 0.300 24 F C 2.754 178.524 175.800 -0.050 0.000 1.090 24 F CA 1.439 59.398 58.000 -0.068 0.000 1.293 24 F CB -0.111 38.842 39.000 -0.078 0.000 1.013 24 F HN 0.036 nan 8.300 nan 0.000 0.486 25 R N 0.614 121.268 120.500 0.258 0.000 2.073 25 R HA -0.145 4.195 4.340 -0.001 0.000 0.234 25 R C 2.147 178.550 176.300 0.173 0.000 1.134 25 R CA 1.352 57.605 56.100 0.255 0.000 0.952 25 R CB -0.467 29.784 30.300 -0.081 0.000 0.850 25 R HN 0.286 nan 8.270 nan 0.000 0.433 26 L N 0.189 121.510 121.223 0.164 0.000 2.012 26 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 26 L C 2.734 179.611 176.870 0.012 0.000 1.073 26 L CA 1.464 56.385 54.840 0.134 0.000 0.748 26 L CB -0.690 41.390 42.059 0.035 0.000 0.891 26 L HN 0.366 nan 8.230 nan 0.000 0.431 27 A N -0.043 122.732 122.820 -0.075 0.000 1.858 27 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 27 A C 2.133 179.668 177.584 -0.082 0.000 1.190 27 A CA 1.692 53.664 52.037 -0.108 0.000 0.617 27 A CB -0.683 18.218 19.000 -0.166 0.000 0.827 27 A HN 0.278 nan 8.150 nan 0.000 0.443 28 L N -0.220 120.907 121.223 -0.159 0.000 2.109 28 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 28 L C 2.378 179.185 176.870 -0.105 0.000 1.086 28 L CA 1.772 56.449 54.840 -0.272 0.000 0.760 28 L CB -0.605 40.925 42.059 -0.883 0.000 0.910 28 L HN 0.455 nan 8.230 nan 0.000 0.437 29 E N -0.878 119.342 120.200 0.033 0.000 2.150 29 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 29 E C 2.221 178.881 176.600 0.099 0.000 0.985 29 E CA 1.246 57.742 56.400 0.160 0.000 0.814 29 E CB -0.118 29.723 29.700 0.235 0.000 0.752 29 E HN 0.569 nan 8.360 nan 0.000 0.466 30 S N -0.152 115.582 115.700 0.057 0.000 2.474 30 S HA -0.103 4.366 4.470 -0.001 0.000 0.235 30 S C 1.865 176.495 174.600 0.049 0.000 0.997 30 S CA 0.627 58.852 58.200 0.041 0.000 0.949 30 S CB -0.188 63.013 63.200 0.002 0.000 0.766 30 S HN 0.256 nan 8.310 nan 0.000 0.517 31 C N 1.026 120.356 119.300 0.049 0.000 2.791 31 C HA 0.659 5.119 4.460 -0.001 0.000 0.270 31 C C 1.983 177.011 174.990 0.064 0.000 1.257 31 C CA -0.217 58.841 59.018 0.067 0.000 1.699 31 C CB -1.003 26.770 27.740 0.054 0.000 1.904 31 C HN 0.871 nan 8.230 nan 0.000 0.603 32 G N 0.520 109.366 108.800 0.077 0.000 2.176 32 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.232 32 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.232 32 G C 0.191 175.164 174.900 0.122 0.000 0.986 32 G CA 0.159 45.312 45.100 0.089 0.000 0.643 32 G HN 0.833 nan 8.290 nan 0.000 0.522 33 A N -0.021 122.888 122.820 0.148 0.000 2.313 33 A HA 0.668 4.988 4.320 -0.001 0.000 0.261 33 A C 0.405 178.226 177.584 0.395 0.000 1.090 33 A CA 0.697 52.890 52.037 0.260 0.000 0.807 33 A CB 0.553 19.691 19.000 0.231 0.000 1.055 33 A HN 0.910 nan 8.150 nan 0.000 0.492 34 E N 0.436 120.862 120.200 0.377 0.000 2.176 34 E HA 0.391 4.741 4.350 -0.001 0.000 0.267 34 E C -1.069 175.431 176.600 -0.166 0.000 0.893 34 E CA -0.674 55.831 56.400 0.175 0.000 0.761 34 E CB 1.325 31.078 29.700 0.089 0.000 1.133 34 E HN 0.703 nan 8.360 nan 0.000 0.409 35 C N 4.985 123.991 119.300 -0.490 0.000 2.514 35 C HA 0.319 4.779 4.460 -0.001 0.000 0.392 35 C C 1.293 176.020 174.990 -0.438 0.000 1.294 35 C CA -0.121 58.266 59.018 -1.051 0.000 1.957 35 C CB -0.458 26.781 27.740 -0.836 0.000 2.541 35 C HN 0.703 nan 8.230 nan 0.000 0.569 36 V N 3.461 123.159 119.914 -0.361 0.000 3.477 36 V HA 0.410 4.530 4.120 -0.001 0.000 0.297 36 V C -0.289 175.794 176.094 -0.018 0.000 1.433 36 V CA -0.017 62.206 62.300 -0.127 0.000 1.052 36 V CB -0.862 30.929 31.823 -0.053 0.000 0.895 36 V HN 0.856 nan 8.190 nan 0.000 0.438 37 Y N 0.775 120.923 120.300 -0.254 0.000 2.521 37 Y HA 0.622 5.171 4.550 -0.001 0.000 0.326 37 Y C -0.981 174.776 175.900 -0.240 0.000 1.176 37 Y CA -0.218 57.754 58.100 -0.213 0.000 1.079 37 Y CB 1.579 39.911 38.460 -0.214 0.000 1.341 37 Y HN 0.254 nan 8.280 nan 0.000 0.456 38 S N 5.436 120.541 115.700 -0.991 0.000 2.549 38 S HA 0.648 5.118 4.470 -0.001 0.000 0.280 38 S C -1.891 172.065 174.600 -1.073 0.000 1.109 38 S CA -0.858 56.845 58.200 -0.829 0.000 0.905 38 S CB 2.288 65.131 63.200 -0.595 0.000 1.081 38 S HN 0.776 nan 8.310 nan 0.000 0.477 39 N N 0.892 119.143 118.700 -0.749 0.000 2.371 39 N HA 0.497 5.237 4.740 -0.001 0.000 0.291 39 N C -1.975 173.281 175.510 -0.424 0.000 1.053 39 N CA -0.071 52.641 53.050 -0.562 0.000 0.870 39 N CB 2.244 40.465 38.487 -0.443 0.000 1.503 39 N HN 0.877 nan 8.380 nan 0.000 0.485 40 E N 3.340 123.370 120.200 -0.282 0.000 2.397 40 E HA 0.201 4.551 4.350 -0.001 0.000 0.293 40 E C -0.458 176.187 176.600 0.076 0.000 0.930 40 E CA -0.639 55.696 56.400 -0.109 0.000 0.793 40 E CB 0.035 29.648 29.700 -0.145 0.000 1.259 40 E HN 0.519 nan 8.360 nan 0.000 0.406 41 W N 4.518 125.786 121.300 -0.053 0.000 3.211 41 W HA 0.390 5.050 4.660 -0.001 0.000 0.292 41 W C -0.145 176.362 176.519 -0.020 0.000 1.268 41 W CA -0.121 57.204 57.345 -0.033 0.000 1.702 41 W CB -0.334 29.126 29.460 -0.000 0.000 1.092 41 W HN 0.490 nan 8.180 nan 0.000 0.643 42 D N 2.755 123.327 120.400 0.287 0.000 2.348 42 D HA -0.029 4.610 4.640 -0.001 0.000 0.253 42 D C 1.257 177.533 176.300 -0.040 0.000 1.161 42 D CA 0.160 54.182 54.000 0.037 0.000 0.876 42 D CB 1.588 42.471 40.800 0.139 0.000 1.160 42 D HN 0.018 nan 8.370 nan 0.000 0.459 43 K N 3.384 123.666 120.400 -0.195 0.000 2.034 43 K HA -0.260 4.059 4.320 -0.001 0.000 0.214 43 K C 1.350 177.751 176.600 -0.333 0.000 1.051 43 K CA 1.657 57.739 56.287 -0.342 0.000 0.931 43 K CB -0.123 32.001 32.500 -0.627 0.000 0.715 43 K HN 0.531 nan 8.250 nan 0.000 0.446 44 Y N 0.013 120.297 120.300 -0.027 0.000 2.314 44 Y HA -0.012 4.537 4.550 -0.001 0.000 0.293 44 Y C 2.354 178.241 175.900 -0.022 0.000 1.129 44 Y CA 0.850 58.899 58.100 -0.085 0.000 1.201 44 Y CB -0.500 37.734 38.460 -0.377 0.000 0.999 44 Y HN 0.207 nan 8.280 nan 0.000 0.541 45 A N 0.078 122.967 122.820 0.115 0.000 1.930 45 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 45 A C 2.097 179.791 177.584 0.185 0.000 1.175 45 A CA 1.492 53.614 52.037 0.141 0.000 0.627 45 A CB -0.600 18.477 19.000 0.128 0.000 0.815 45 A HN 0.503 nan 8.150 nan 0.000 0.443 46 Q N -0.356 119.512 119.800 0.113 0.000 2.124 46 Q HA -0.202 4.137 4.340 -0.001 0.000 0.202 46 Q C 1.931 178.033 176.000 0.170 0.000 0.977 46 Q CA 1.642 57.507 55.803 0.104 0.000 0.850 46 Q CB -0.190 28.562 28.738 0.023 0.000 0.901 46 Q HN 0.777 nan 8.270 nan 0.000 0.429 47 E N 0.096 120.397 120.200 0.168 0.000 2.047 47 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 47 E C 2.117 178.836 176.600 0.199 0.000 0.987 47 E CA 1.257 57.765 56.400 0.180 0.000 0.799 47 E CB -0.141 29.707 29.700 0.246 0.000 0.752 47 E HN 0.119 nan 8.360 nan 0.000 0.449 48 V N 0.382 120.476 119.914 0.300 0.000 2.515 48 V HA -0.242 3.878 4.120 -0.001 0.000 0.250 48 V C 1.914 178.125 176.094 0.195 0.000 1.058 48 V CA 1.587 64.019 62.300 0.220 0.000 1.064 48 V CB -0.360 31.631 31.823 0.281 0.000 0.675 48 V HN 0.312 nan 8.190 nan 0.000 0.461 49 Y N 1.074 121.486 120.300 0.186 0.000 2.200 49 Y HA -0.214 4.336 4.550 -0.001 0.000 0.290 49 Y C 2.577 178.616 175.900 0.232 0.000 1.137 49 Y CA 2.452 60.728 58.100 0.292 0.000 1.163 49 Y CB -0.032 38.574 38.460 0.243 0.000 0.988 49 Y HN 0.437 nan 8.280 nan 0.000 0.518 50 E N -0.280 120.110 120.200 0.317 0.000 2.106 50 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 50 E C 2.252 178.868 176.600 0.027 0.000 0.984 50 E CA 1.147 57.657 56.400 0.182 0.000 0.806 50 E CB -0.203 29.577 29.700 0.134 0.000 0.750 50 E HN 0.523 nan 8.360 nan 0.000 0.458 51 M N 0.450 120.035 119.600 -0.025 0.000 2.149 51 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 51 M C 1.491 177.633 176.300 -0.263 0.000 1.064 51 M CA 1.269 56.493 55.300 -0.126 0.000 1.102 51 M CB 0.050 32.568 32.600 -0.137 0.000 1.369 51 M HN 0.134 nan 8.290 nan 0.000 0.408 52 N N -1.383 117.067 118.700 -0.417 0.000 2.415 52 N HA 0.047 4.787 4.740 -0.001 0.000 0.174 52 N C 0.645 175.596 175.510 -0.932 0.000 1.048 52 N CA 0.924 53.498 53.050 -0.794 0.000 0.895 52 N CB 0.456 38.191 38.487 -1.254 0.000 1.036 52 N HN 0.291 nan 8.380 nan 0.000 0.449 53 F N -0.555 119.259 119.950 -0.226 0.000 2.767 53 F HA 0.345 4.872 4.527 -0.001 0.000 0.323 53 F C 1.564 177.323 175.800 -0.068 0.000 1.091 53 F CA -0.012 57.881 58.000 -0.177 0.000 1.192 53 F CB 0.399 39.196 39.000 -0.340 0.000 1.056 53 F HN -0.058 nan 8.300 nan 0.000 0.571 54 G N 0.960 109.804 108.800 0.074 0.000 2.148 54 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.254 54 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.254 54 G C -0.009 174.956 174.900 0.108 0.000 0.981 54 G CA 0.172 45.313 45.100 0.068 0.000 0.670 54 G HN 0.400 nan 8.290 nan 0.000 0.528 55 E N -0.658 119.655 120.200 0.188 0.000 2.288 55 E HA 0.540 4.889 4.350 -0.001 0.000 0.268 55 E C -0.379 176.349 176.600 0.213 0.000 0.885 55 E CA -0.957 55.549 56.400 0.176 0.000 0.767 55 E CB 1.848 31.663 29.700 0.192 0.000 1.220 55 E HN 0.152 nan 8.360 nan 0.000 0.427 56 K N 3.159 123.617 120.400 0.097 0.000 2.263 56 K HA 0.352 4.672 4.320 -0.001 0.000 0.272 56 K C -2.547 174.021 176.600 -0.053 0.000 1.033 56 K CA -1.967 54.351 56.287 0.052 0.000 0.884 56 K CB 0.750 33.265 32.500 0.025 0.000 1.107 56 K HN 0.149 nan 8.250 nan 0.000 0.460 57 P HA -0.055 nan 4.420 nan 0.000 0.269 57 P C -0.870 176.293 177.300 -0.228 0.000 1.215 57 P CA -0.190 62.704 63.100 -0.343 0.000 0.780 57 P CB 0.606 31.987 31.700 -0.532 0.000 0.898 58 E N 0.786 120.819 120.200 -0.279 0.000 2.390 58 E HA 0.322 4.672 4.350 -0.001 0.000 0.261 58 E C 0.561 177.107 176.600 -0.090 0.000 1.076 58 E CA -0.547 55.775 56.400 -0.130 0.000 0.905 58 E CB 0.316 29.987 29.700 -0.049 0.000 0.984 58 E HN 0.523 nan 8.360 nan 0.000 0.427 59 G N 1.851 110.649 108.800 -0.004 0.000 2.553 59 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.278 59 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.278 59 G C -0.460 174.483 174.900 0.072 0.000 1.349 59 G CA -0.288 44.856 45.100 0.072 0.000 1.037 59 G HN 0.773 nan 8.290 nan 0.000 0.508 60 D N -0.893 119.629 120.400 0.204 0.000 7.447 60 D HA -0.172 4.468 4.640 -0.001 0.000 0.144 60 D C 1.412 177.684 176.300 -0.047 0.000 1.224 60 D CA 0.078 54.150 54.000 0.120 0.000 0.817 60 D CB -0.070 40.906 40.800 0.293 0.000 1.592 60 D HN 0.219 nan 8.370 nan 0.000 0.920 61 I N 3.589 124.043 120.570 -0.193 0.000 2.567 61 I HA -0.240 3.930 4.170 -0.001 0.000 0.257 61 I C 2.348 178.398 176.117 -0.111 0.000 1.184 61 I CA 1.982 63.170 61.300 -0.187 0.000 1.451 61 I CB -0.254 37.532 38.000 -0.356 0.000 1.089 61 I HN 0.613 nan 8.210 nan 0.000 0.441 62 T N -2.498 112.002 114.554 -0.089 0.000 3.072 62 T HA -0.099 4.250 4.350 -0.001 0.000 0.266 62 T C 1.427 176.121 174.700 -0.010 0.000 1.127 62 T CA 1.002 63.081 62.100 -0.035 0.000 1.107 62 T CB -0.312 68.550 68.868 -0.010 0.000 0.910 62 T HN 0.556 nan 8.240 nan 0.000 0.513 63 Q N 0.277 120.076 119.800 -0.002 0.000 2.194 63 Q HA 0.345 4.684 4.340 -0.001 0.000 0.214 63 Q C -0.436 175.562 176.000 -0.003 0.000 0.838 63 Q CA -0.253 55.557 55.803 0.011 0.000 0.972 63 Q CB 1.196 29.957 28.738 0.039 0.000 1.131 63 Q HN 0.360 nan 8.270 nan 0.000 0.498 64 V N 2.525 122.426 119.914 -0.022 0.000 2.432 64 V HA 0.092 4.212 4.120 -0.001 0.000 0.275 64 V C 0.235 176.298 176.094 -0.053 0.000 1.043 64 V CA -0.782 61.498 62.300 -0.032 0.000 0.925 64 V CB 1.293 33.096 31.823 -0.033 0.000 0.985 64 V HN 0.271 nan 8.190 nan 0.000 0.466 65 N N 4.739 123.407 118.700 -0.053 0.000 2.416 65 N HA -0.003 4.737 4.740 -0.001 0.000 0.265 65 N C 1.438 176.894 175.510 -0.089 0.000 1.195 65 N CA -0.142 52.873 53.050 -0.059 0.000 0.943 65 N CB 1.016 39.474 38.487 -0.048 0.000 1.115 65 N HN 0.818 nan 8.380 nan 0.000 0.481 66 E N 4.125 124.272 120.200 -0.089 0.000 2.333 66 E HA -0.231 4.119 4.350 -0.001 0.000 0.200 66 E C 0.307 176.844 176.600 -0.105 0.000 1.010 66 E CA 1.325 57.660 56.400 -0.108 0.000 0.841 66 E CB -0.089 29.561 29.700 -0.085 0.000 0.757 66 E HN 0.607 nan 8.360 nan 0.000 0.508 67 K N 0.634 120.984 120.400 -0.083 0.000 2.366 67 K HA -0.025 4.295 4.320 -0.001 0.000 0.198 67 K C 2.125 178.672 176.600 -0.088 0.000 1.044 67 K CA 1.448 57.692 56.287 -0.072 0.000 0.973 67 K CB -0.056 32.413 32.500 -0.052 0.000 0.767 67 K HN 0.337 nan 8.250 nan 0.000 0.475 68 T N -1.162 113.324 114.554 -0.113 0.000 3.100 68 T HA 0.144 4.494 4.350 -0.001 0.000 0.253 68 T C 0.769 175.340 174.700 -0.214 0.000 1.118 68 T CA -0.112 61.913 62.100 -0.125 0.000 1.058 68 T CB -0.235 68.572 68.868 -0.101 0.000 0.953 68 T HN -0.045 nan 8.240 nan 0.000 0.515 69 I N 3.065 123.460 120.570 -0.292 0.000 2.471 69 I HA 0.265 4.435 4.170 -0.001 0.000 0.286 69 I C -2.195 173.775 176.117 -0.244 0.000 1.079 69 I CA -2.638 58.372 61.300 -0.484 0.000 1.398 69 I CB 0.851 38.544 38.000 -0.513 0.000 1.403 69 I HN 0.002 nan 8.210 nan 0.000 0.530 70 P HA -0.025 nan 4.420 nan 0.000 0.268 70 P C -0.913 176.434 177.300 0.079 0.000 1.208 70 P CA -0.112 62.958 63.100 -0.049 0.000 0.777 70 P CB 0.360 32.046 31.700 -0.023 0.000 0.875 71 D N 2.218 122.653 120.400 0.058 0.000 2.423 71 D HA 0.080 4.719 4.640 -0.001 0.000 0.238 71 D C 0.436 176.819 176.300 0.138 0.000 1.142 71 D CA 1.025 55.056 54.000 0.052 0.000 0.884 71 D CB 0.134 40.932 40.800 -0.002 0.000 1.199 71 D HN 0.572 nan 8.370 nan 0.000 0.438 72 H N -1.247 117.828 119.070 0.008 0.000 3.017 72 H HA 0.273 4.829 4.556 -0.001 0.000 0.346 72 H C -0.613 174.755 175.328 0.067 0.000 1.286 72 H CA -0.661 55.411 56.048 0.040 0.000 1.120 72 H CB 1.200 30.989 29.762 0.044 0.000 1.860 72 H HN 0.170 nan 8.280 nan 0.000 0.542 73 D N 0.581 121.069 120.400 0.147 0.000 2.324 73 D HA 0.223 4.863 4.640 -0.001 0.000 0.212 73 D C 0.516 176.914 176.300 0.164 0.000 0.984 73 D CA 0.838 54.898 54.000 0.101 0.000 0.885 73 D CB 1.462 42.334 40.800 0.120 0.000 0.996 73 D HN 0.361 nan 8.370 nan 0.000 0.505 74 I N 1.414 122.166 120.570 0.303 0.000 2.533 74 I HA 0.277 4.447 4.170 -0.001 0.000 0.290 74 I C -0.846 175.508 176.117 0.396 0.000 1.056 74 I CA -0.784 60.692 61.300 0.293 0.000 1.057 74 I CB 3.121 41.259 38.000 0.230 0.000 1.240 74 I HN -0.203 nan 8.210 nan 0.000 0.423 75 L N 6.128 127.523 121.223 0.287 0.000 2.296 75 L HA 0.590 4.930 4.340 -0.001 0.000 0.286 75 L C -0.988 175.918 176.870 0.059 0.000 1.023 75 L CA -0.120 54.819 54.840 0.166 0.000 0.812 75 L CB 0.953 43.110 42.059 0.162 0.000 1.223 75 L HN 0.694 nan 8.230 nan 0.000 0.421 76 C N 4.588 123.856 119.300 -0.054 0.000 2.355 76 C HA 0.923 5.383 4.460 -0.001 0.000 0.332 76 C C 0.164 174.852 174.990 -0.504 0.000 1.255 76 C CA -0.524 58.254 59.018 -0.401 0.000 1.792 76 C CB 0.718 28.174 27.740 -0.474 0.000 2.300 76 C HN 0.910 nan 8.230 nan 0.000 0.515 77 A N 1.798 124.210 122.820 -0.681 0.000 2.513 77 A HA 0.637 4.957 4.320 -0.001 0.000 0.285 77 A C -0.315 177.197 177.584 -0.120 0.000 1.047 77 A CA -0.074 51.839 52.037 -0.207 0.000 0.864 77 A CB 0.217 19.326 19.000 0.182 0.000 1.373 77 A HN 1.197 nan 8.150 nan 0.000 0.403 78 G N 2.691 111.462 108.800 -0.050 0.000 2.922 78 G HA2 0.541 4.500 3.960 -0.001 0.000 0.335 78 G HA3 0.541 4.500 3.960 -0.001 0.000 0.335 78 G C 0.002 174.855 174.900 -0.078 0.000 1.016 78 G CA -0.440 44.676 45.100 0.027 0.000 1.306 78 G HN 0.956 nan 8.290 nan 0.000 0.465 79 F N 1.797 121.537 119.950 -0.349 0.000 2.403 79 F HA 0.627 5.153 4.527 -0.001 0.000 0.320 79 F C -2.200 173.350 175.800 -0.416 0.000 1.176 79 F CA -3.692 53.868 58.000 -0.734 0.000 1.206 79 F CB -0.667 37.810 39.000 -0.871 0.000 1.235 79 F HN 0.081 nan 8.300 nan 0.000 0.565 80 P HA -0.027 nan 4.420 nan 0.000 0.264 80 P C 0.245 177.555 177.300 0.018 0.000 1.179 80 P CA 0.192 63.261 63.100 -0.051 0.000 0.763 80 P CB 0.294 32.005 31.700 0.019 0.000 0.806 81 C N 0.910 120.230 119.300 0.033 0.000 3.559 81 C HA 0.210 4.669 4.460 -0.001 0.000 0.314 81 C C 1.834 176.869 174.990 0.075 0.000 1.419 81 C CA -0.002 59.080 59.018 0.107 0.000 1.775 81 C CB -1.103 26.632 27.740 -0.009 0.000 2.430 81 C HN 0.432 nan 8.230 nan 0.000 0.686 82 Q N 2.760 122.575 119.800 0.025 0.000 2.152 82 Q HA -0.063 4.277 4.340 -0.001 0.000 0.206 82 Q C 2.349 178.254 176.000 -0.159 0.000 0.985 82 Q CA 2.490 58.269 55.803 -0.041 0.000 0.863 82 Q CB -0.374 28.327 28.738 -0.063 0.000 0.904 82 Q HN 0.833 nan 8.270 nan 0.000 0.422 83 A N -1.067 121.560 122.820 -0.321 0.000 2.167 83 A HA 0.028 4.348 4.320 -0.001 0.000 0.214 83 A C 1.108 178.085 177.584 -1.012 0.000 1.151 83 A CA 0.652 52.290 52.037 -0.666 0.000 0.735 83 A CB -0.169 18.311 19.000 -0.866 0.000 0.802 83 A HN 0.392 nan 8.150 nan 0.000 0.467 84 F N -1.405 118.421 119.950 -0.207 0.000 2.740 84 F HA 0.255 4.781 4.527 -0.001 0.000 0.304 84 F C 1.317 177.037 175.800 -0.134 0.000 1.098 84 F CA 0.106 57.917 58.000 -0.315 0.000 1.258 84 F CB -0.012 38.885 39.000 -0.171 0.000 1.061 84 F HN 0.044 nan 8.300 nan 0.000 0.598 85 S N 1.821 117.555 115.700 0.056 0.000 2.558 85 S HA 0.013 4.483 4.470 -0.001 0.000 0.288 85 S C 1.499 176.122 174.600 0.039 0.000 1.318 85 S CA -0.379 57.852 58.200 0.052 0.000 1.056 85 S CB 0.414 63.636 63.200 0.037 0.000 0.853 85 S HN 0.411 nan 8.310 nan 0.000 0.505 86 I N 4.134 124.733 120.570 0.048 0.000 2.567 86 I HA -0.091 4.079 4.170 -0.001 0.000 0.257 86 I C 2.100 178.235 176.117 0.031 0.000 1.184 86 I CA 1.405 62.732 61.300 0.044 0.000 1.451 86 I CB -0.251 37.774 38.000 0.042 0.000 1.089 86 I HN 0.716 nan 8.210 nan 0.000 0.441 87 S N -0.014 115.703 115.700 0.029 0.000 2.562 87 S HA 0.155 4.624 4.470 -0.001 0.000 0.221 87 S C 1.003 175.610 174.600 0.012 0.000 0.975 87 S CA 0.395 58.611 58.200 0.026 0.000 0.918 87 S CB -0.333 62.889 63.200 0.037 0.000 0.772 87 S HN 0.595 nan 8.310 nan 0.000 0.531 88 G N 0.402 109.201 108.800 -0.001 0.000 2.702 88 G HA2 0.365 4.324 3.960 -0.001 0.000 0.254 88 G HA3 0.365 4.324 3.960 -0.001 0.000 0.254 88 G C 0.199 175.082 174.900 -0.029 0.000 1.380 88 G CA -0.501 44.582 45.100 -0.028 0.000 1.042 88 G HN 0.303 nan 8.290 nan 0.000 0.557 89 K N -0.426 119.944 120.400 -0.049 0.000 2.426 89 K HA 0.078 4.398 4.320 -0.001 0.000 0.193 89 K C 0.435 177.019 176.600 -0.026 0.000 1.028 89 K CA 0.179 56.444 56.287 -0.036 0.000 1.047 89 K CB 0.240 32.714 32.500 -0.044 0.000 0.821 89 K HN 0.504 nan 8.250 nan 0.000 0.513 90 Q N 0.026 119.794 119.800 -0.052 0.000 2.475 90 Q HA -0.243 4.097 4.340 -0.001 0.000 0.280 90 Q C 0.104 176.131 176.000 0.045 0.000 1.234 90 Q CA 0.549 56.351 55.803 -0.002 0.000 0.873 90 Q CB -1.128 27.700 28.738 0.150 0.000 1.256 90 Q HN 0.285 nan 8.270 nan 0.000 0.475 91 K N -0.267 120.076 120.400 -0.095 0.000 2.439 91 K HA 0.012 4.332 4.320 -0.001 0.000 0.197 91 K C 1.456 177.996 176.600 -0.100 0.000 1.041 91 K CA 0.592 56.845 56.287 -0.057 0.000 0.970 91 K CB 0.025 32.487 32.500 -0.064 0.000 0.773 91 K HN 0.552 nan 8.250 nan 0.000 0.479 92 G N 1.877 110.424 108.800 -0.422 0.000 2.634 92 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.309 92 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.309 92 G C 0.567 175.273 174.900 -0.324 0.000 1.265 92 G CA 0.572 45.251 45.100 -0.702 0.000 0.998 92 G HN 0.215 nan 8.290 nan 0.000 0.551 93 F N 1.954 122.033 119.950 0.214 0.000 2.494 93 F HA 0.131 4.658 4.527 -0.001 0.000 0.298 93 F C 2.510 178.417 175.800 0.179 0.000 1.106 93 F CA 1.649 59.833 58.000 0.308 0.000 1.452 93 F CB -0.209 39.050 39.000 0.431 0.000 1.085 93 F HN 0.589 nan 8.300 nan 0.000 0.569 94 E N 0.051 120.394 120.200 0.237 0.000 2.371 94 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 94 E C 0.410 177.060 176.600 0.083 0.000 1.012 94 E CA -0.002 56.484 56.400 0.144 0.000 0.860 94 E CB 0.046 29.805 29.700 0.098 0.000 0.811 94 E HN 0.180 nan 8.360 nan 0.000 0.502 95 D N 0.244 120.665 120.400 0.035 0.000 2.302 95 D HA -0.019 4.621 4.640 -0.001 0.000 0.248 95 D C 1.020 177.355 176.300 0.059 0.000 1.094 95 D CA 0.195 54.192 54.000 -0.005 0.000 0.897 95 D CB 1.702 42.430 40.800 -0.120 0.000 1.200 95 D HN 0.077 nan 8.370 nan 0.000 0.429 96 S N 3.575 119.313 115.700 0.063 0.000 2.469 96 S HA -0.137 4.333 4.470 -0.001 0.000 0.238 96 S C 1.357 176.027 174.600 0.116 0.000 0.998 96 S CA 0.693 58.953 58.200 0.099 0.000 0.957 96 S CB -0.016 63.242 63.200 0.096 0.000 0.764 96 S HN 0.530 nan 8.310 nan 0.000 0.514 97 R N 0.392 120.942 120.500 0.084 0.000 2.334 97 R HA 0.277 4.616 4.340 -0.001 0.000 0.216 97 R C 1.705 178.063 176.300 0.098 0.000 0.905 97 R CA 0.417 56.573 56.100 0.093 0.000 1.064 97 R CB 0.076 30.418 30.300 0.071 0.000 1.046 97 R HN 0.496 nan 8.270 nan 0.000 0.508 98 G N 0.212 109.075 108.800 0.106 0.000 3.159 98 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.232 98 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.232 98 G C 0.974 176.191 174.900 0.529 0.000 1.116 98 G CA 0.069 45.289 45.100 0.199 0.000 0.767 98 G HN 0.287 nan 8.290 nan 0.000 0.547 99 T N -1.392 113.407 114.554 0.409 0.000 3.145 99 T HA 0.242 4.592 4.350 -0.001 0.000 0.255 99 T C 1.876 176.726 174.700 0.251 0.000 1.039 99 T CA -0.313 62.084 62.100 0.496 0.000 0.928 99 T CB 0.081 69.234 68.868 0.474 0.000 1.029 99 T HN -0.053 nan 8.240 nan 0.000 0.554 100 L N 0.427 121.731 121.223 0.135 0.000 2.191 100 L HA 0.110 4.450 4.340 -0.001 0.000 0.212 100 L C 2.041 178.795 176.870 -0.193 0.000 1.103 100 L CA 1.311 56.155 54.840 0.008 0.000 0.769 100 L CB -1.578 40.414 42.059 -0.111 0.000 0.908 100 L HN 0.384 nan 8.230 nan 0.000 0.438 101 F N 0.684 120.294 119.950 -0.567 0.000 2.161 101 F HA -0.243 4.284 4.527 -0.001 0.000 0.300 101 F C 2.136 177.577 175.800 -0.599 0.000 1.089 101 F CA 1.242 58.716 58.000 -0.876 0.000 1.282 101 F CB -0.457 37.931 39.000 -1.021 0.000 1.010 101 F HN -0.025 nan 8.300 nan 0.000 0.485 102 F N 0.705 120.418 119.950 -0.396 0.000 2.365 102 F HA -0.116 4.411 4.527 -0.001 0.000 0.300 102 F C 2.328 177.916 175.800 -0.354 0.000 1.090 102 F CA 1.045 58.779 58.000 -0.444 0.000 1.408 102 F CB -0.997 37.880 39.000 -0.205 0.000 1.060 102 F HN 0.061 nan 8.300 nan 0.000 0.534 103 D N 0.263 120.581 120.400 -0.138 0.000 2.162 103 D HA -0.076 4.564 4.640 -0.001 0.000 0.203 103 D C 2.471 178.663 176.300 -0.179 0.000 0.967 103 D CA 1.037 54.980 54.000 -0.096 0.000 0.840 103 D CB -0.065 40.728 40.800 -0.011 0.000 0.972 103 D HN 0.278 nan 8.370 nan 0.000 0.482 104 I N 1.687 122.088 120.570 -0.282 0.000 2.179 104 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 104 I C 2.694 178.596 176.117 -0.357 0.000 1.088 104 I CA 0.915 62.043 61.300 -0.288 0.000 1.357 104 I CB -0.262 37.536 38.000 -0.336 0.000 1.051 104 I HN -0.097 nan 8.210 nan 0.000 0.409 105 A N 0.923 123.391 122.820 -0.586 0.000 1.908 105 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 105 A C 2.428 179.879 177.584 -0.221 0.000 1.181 105 A CA 2.075 53.849 52.037 -0.437 0.000 0.627 105 A CB -0.742 17.953 19.000 -0.508 0.000 0.818 105 A HN 0.415 nan 8.150 nan 0.000 0.445 106 R N -0.228 120.162 120.500 -0.184 0.000 2.091 106 R HA -0.101 4.239 4.340 -0.001 0.000 0.238 106 R C 1.886 178.130 176.300 -0.094 0.000 1.136 106 R CA 1.935 57.969 56.100 -0.110 0.000 0.959 106 R CB -0.416 29.830 30.300 -0.090 0.000 0.856 106 R HN 0.538 nan 8.270 nan 0.000 0.437 107 I N 0.202 120.708 120.570 -0.108 0.000 2.252 107 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 107 I C 2.242 178.334 176.117 -0.042 0.000 1.102 107 I CA 0.799 62.054 61.300 -0.075 0.000 1.385 107 I CB -0.114 37.835 38.000 -0.085 0.000 1.064 107 I HN 0.041 nan 8.210 nan 0.000 0.414 108 V N 0.888 120.757 119.914 -0.074 0.000 2.295 108 V HA -0.308 3.812 4.120 -0.001 0.000 0.246 108 V C 2.636 178.726 176.094 -0.006 0.000 1.049 108 V CA 1.994 64.257 62.300 -0.062 0.000 1.024 108 V CB -0.796 30.910 31.823 -0.196 0.000 0.648 108 V HN 0.414 nan 8.190 nan 0.000 0.447 109 R N -0.081 120.404 120.500 -0.025 0.000 2.117 109 R HA -0.271 4.069 4.340 -0.001 0.000 0.243 109 R C 2.303 178.607 176.300 0.007 0.000 1.143 109 R CA 2.292 58.396 56.100 0.006 0.000 0.968 109 R CB -0.127 30.161 30.300 -0.020 0.000 0.863 109 R HN 0.593 nan 8.270 nan 0.000 0.444 110 E N 0.113 120.305 120.200 -0.013 0.000 2.060 110 E HA -0.077 4.273 4.350 -0.001 0.000 0.189 110 E C 1.262 177.852 176.600 -0.017 0.000 0.974 110 E CA 1.255 57.644 56.400 -0.018 0.000 0.808 110 E CB 0.264 29.944 29.700 -0.033 0.000 0.768 110 E HN 0.067 nan 8.360 nan 0.000 0.453 111 K N 0.656 121.048 120.400 -0.014 0.000 2.356 111 K HA 0.094 4.414 4.320 -0.001 0.000 0.195 111 K C -0.018 176.532 176.600 -0.082 0.000 1.037 111 K CA 0.090 56.347 56.287 -0.050 0.000 1.014 111 K CB 0.288 32.784 32.500 -0.007 0.000 0.815 111 K HN -0.049 nan 8.250 nan 0.000 0.507 112 K N 1.786 122.190 120.400 0.007 0.000 3.777 112 K HA -0.148 4.171 4.320 -0.001 0.000 0.276 112 K C -2.420 174.207 176.600 0.044 0.000 0.877 112 K CA 0.388 56.732 56.287 0.095 0.000 0.724 112 K CB -1.583 30.949 32.500 0.053 0.000 1.589 112 K HN 0.308 nan 8.250 nan 0.000 0.444 113 P HA 0.073 nan 4.420 nan 0.000 0.274 113 P C 0.759 178.142 177.300 0.139 0.000 1.256 113 P CA -0.328 62.742 63.100 -0.051 0.000 0.795 113 P CB 0.777 32.418 31.700 -0.099 0.000 1.038 114 K N -0.421 120.032 120.400 0.089 0.000 2.057 114 K HA 0.035 4.354 4.320 -0.001 0.000 0.206 114 K C 0.445 177.156 176.600 0.186 0.000 1.050 114 K CA 1.167 57.524 56.287 0.117 0.000 0.935 114 K CB -0.111 32.450 32.500 0.101 0.000 0.715 114 K HN 0.274 nan 8.250 nan 0.000 0.439 115 V N 1.031 121.024 119.914 0.132 0.000 2.789 115 V HA 0.284 4.404 4.120 -0.001 0.000 0.311 115 V C -0.753 175.357 176.094 0.027 0.000 1.073 115 V CA -0.997 61.293 62.300 -0.017 0.000 0.921 115 V CB 2.280 33.983 31.823 -0.199 0.000 1.009 115 V HN -0.231 nan 8.190 nan 0.000 0.426 116 V N 4.445 124.328 119.914 -0.052 0.000 2.444 116 V HA 0.481 4.601 4.120 -0.001 0.000 0.294 116 V C -1.090 175.039 176.094 0.059 0.000 1.022 116 V CA -0.418 61.876 62.300 -0.010 0.000 0.850 116 V CB 1.633 33.381 31.823 -0.126 0.000 0.992 116 V HN 0.695 nan 8.190 nan 0.000 0.426 117 F N 6.992 126.901 119.950 -0.067 0.000 2.382 117 F HA 0.733 5.260 4.527 -0.001 0.000 0.361 117 F C -0.434 175.390 175.800 0.040 0.000 1.109 117 F CA -1.570 56.428 58.000 -0.004 0.000 1.031 117 F CB 1.264 40.289 39.000 0.042 0.000 1.234 117 F HN 0.393 nan 8.300 nan 0.000 0.445 118 M N 4.217 124.033 119.600 0.360 0.000 2.724 118 M HA 0.475 4.954 4.480 -0.001 0.000 0.310 118 M C -0.704 175.709 176.300 0.188 0.000 1.217 118 M CA -0.746 54.670 55.300 0.193 0.000 0.894 118 M CB 2.633 35.412 32.600 0.298 0.000 1.719 118 M HN 0.449 nan 8.290 nan 0.000 0.479 119 E N 1.887 122.087 120.200 0.001 0.000 2.331 119 E HA 0.487 4.837 4.350 -0.001 0.000 0.275 119 E C -2.154 174.100 176.600 -0.575 0.000 0.895 119 E CA -0.350 55.920 56.400 -0.216 0.000 0.753 119 E CB 2.494 32.179 29.700 -0.025 0.000 1.216 119 E HN 0.813 nan 8.360 nan 0.000 0.434 120 N N 1.217 119.519 118.700 -0.664 0.000 3.106 120 N HA 0.242 4.982 4.740 -0.001 0.000 0.253 120 N C -0.779 174.465 175.510 -0.444 0.000 1.506 120 N CA -0.087 52.506 53.050 -0.761 0.000 0.876 120 N CB 1.726 39.385 38.487 -1.381 0.000 1.452 120 N HN 0.322 nan 8.380 nan 0.000 0.542 121 V N 0.297 120.048 119.914 -0.272 0.000 3.051 121 V HA 0.245 4.365 4.120 -0.001 0.000 0.306 121 V C 1.830 177.894 176.094 -0.051 0.000 1.083 121 V CA -0.068 62.160 62.300 -0.120 0.000 1.104 121 V CB 0.809 32.613 31.823 -0.031 0.000 1.027 121 V HN 0.875 nan 8.190 nan 0.000 0.483 122 K N 1.934 122.314 120.400 -0.033 0.000 2.074 122 K HA -0.273 4.047 4.320 -0.001 0.000 0.209 122 K C 1.931 178.561 176.600 0.050 0.000 1.048 122 K CA 2.314 58.601 56.287 0.001 0.000 0.926 122 K CB -0.340 32.163 32.500 0.004 0.000 0.713 122 K HN 0.931 nan 8.250 nan 0.000 0.444 123 N N -0.241 118.497 118.700 0.064 0.000 2.430 123 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 123 N C 1.686 177.262 175.510 0.111 0.000 1.032 123 N CA 0.600 53.701 53.050 0.086 0.000 0.893 123 N CB -0.091 38.452 38.487 0.094 0.000 0.957 123 N HN 0.222 nan 8.380 nan 0.000 0.442 124 F N 1.645 121.565 119.950 -0.050 0.000 2.202 124 F HA -0.116 4.410 4.527 -0.001 0.000 0.301 124 F C 2.260 178.018 175.800 -0.070 0.000 1.082 124 F CA 1.344 59.261 58.000 -0.137 0.000 1.313 124 F CB -0.222 38.593 39.000 -0.309 0.000 1.024 124 F HN 0.046 nan 8.300 nan 0.000 0.495 125 A N -1.534 121.346 122.820 0.100 0.000 2.066 125 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 125 A C 2.169 179.756 177.584 0.004 0.000 1.157 125 A CA 1.688 53.761 52.037 0.061 0.000 0.670 125 A CB -0.630 18.420 19.000 0.082 0.000 0.804 125 A HN 0.367 nan 8.150 nan 0.000 0.453 126 S N -1.821 113.883 115.700 0.007 0.000 2.505 126 S HA 0.127 4.597 4.470 -0.001 0.000 0.216 126 S C 0.597 175.189 174.600 -0.013 0.000 1.018 126 S CA -0.404 57.797 58.200 0.001 0.000 0.911 126 S CB -0.251 62.959 63.200 0.016 0.000 0.818 126 S HN 0.761 nan 8.310 nan 0.000 0.497 127 H N 3.138 122.142 119.070 -0.110 0.000 3.115 127 H HA 0.064 4.620 4.556 -0.001 0.000 0.324 127 H C 0.233 175.495 175.328 -0.110 0.000 1.007 127 H CA 1.168 57.152 56.048 -0.107 0.000 1.385 127 H CB 0.010 29.695 29.762 -0.127 0.000 1.351 127 H HN 0.064 nan 8.280 nan 0.000 0.592 128 D N 3.464 123.446 120.400 -0.697 0.000 2.697 128 D HA -0.286 4.354 4.640 -0.001 0.000 0.238 128 D C -0.554 175.632 176.300 -0.190 0.000 1.152 128 D CA 1.572 55.303 54.000 -0.447 0.000 0.666 128 D CB -1.788 38.771 40.800 -0.402 0.000 1.037 128 D HN 0.984 nan 8.370 nan 0.000 0.423 129 N N -1.124 117.491 118.700 -0.142 0.000 2.721 129 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 129 N C 1.097 176.575 175.510 -0.052 0.000 1.072 129 N CA 1.266 54.272 53.050 -0.074 0.000 0.710 129 N CB -1.152 37.301 38.487 -0.056 0.000 0.993 129 N HN 0.858 nan 8.380 nan 0.000 0.547 130 G N -1.147 107.615 108.800 -0.062 0.000 2.179 130 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.260 130 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.260 130 G C 0.912 175.788 174.900 -0.039 0.000 0.977 130 G CA 0.461 45.535 45.100 -0.042 0.000 0.641 130 G HN 0.485 nan 8.290 nan 0.000 0.533 131 N N 0.294 118.972 118.700 -0.036 0.000 2.244 131 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 131 N C 2.208 177.743 175.510 0.041 0.000 1.016 131 N CA 1.784 54.840 53.050 0.010 0.000 0.866 131 N CB -0.348 38.156 38.487 0.029 0.000 0.980 131 N HN 0.504 nan 8.380 nan 0.000 0.430 132 T N 1.858 116.396 114.554 -0.028 0.000 2.708 132 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 132 T C 1.979 176.550 174.700 -0.215 0.000 1.037 132 T CA 0.614 62.645 62.100 -0.115 0.000 1.146 132 T CB -0.287 68.302 68.868 -0.464 0.000 0.865 132 T HN 0.075 nan 8.240 nan 0.000 0.435 133 L N 1.408 122.479 121.223 -0.254 0.000 2.056 133 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 133 L C 2.370 179.200 176.870 -0.067 0.000 1.078 133 L CA 1.819 56.608 54.840 -0.086 0.000 0.749 133 L CB -0.693 41.383 42.059 0.028 0.000 0.901 133 L HN 0.093 nan 8.230 nan 0.000 0.433 134 E N -0.745 119.427 120.200 -0.046 0.000 2.085 134 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 134 E C 2.129 178.683 176.600 -0.076 0.000 0.994 134 E CA 1.637 58.006 56.400 -0.052 0.000 0.801 134 E CB -0.404 29.291 29.700 -0.008 0.000 0.743 134 E HN 0.342 nan 8.360 nan 0.000 0.453 135 V N -0.426 119.484 119.914 -0.007 0.000 2.343 135 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 135 V C 2.337 178.392 176.094 -0.066 0.000 1.051 135 V CA 1.602 63.922 62.300 0.033 0.000 1.036 135 V CB -0.340 31.590 31.823 0.179 0.000 0.654 135 V HN 0.187 nan 8.190 nan 0.000 0.451 136 V N -0.138 119.631 119.914 -0.241 0.000 2.307 136 V HA -0.281 3.839 4.120 -0.001 0.000 0.245 136 V C 2.388 178.142 176.094 -0.567 0.000 1.045 136 V CA 2.362 64.329 62.300 -0.555 0.000 1.024 136 V CB -0.677 30.768 31.823 -0.630 0.000 0.651 136 V HN 0.566 nan 8.190 nan 0.000 0.449 137 K N 0.388 120.283 120.400 -0.841 0.000 2.009 137 K HA -0.256 4.064 4.320 -0.001 0.000 0.210 137 K C 2.050 178.402 176.600 -0.414 0.000 1.049 137 K CA 2.148 57.762 56.287 -1.121 0.000 0.929 137 K CB -0.241 31.824 32.500 -0.725 0.000 0.714 137 K HN 0.425 nan 8.250 nan 0.000 0.440 138 N N 0.131 118.706 118.700 -0.208 0.000 2.166 138 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 138 N C 1.717 177.221 175.510 -0.009 0.000 1.019 138 N CA 1.722 54.732 53.050 -0.067 0.000 0.856 138 N CB -0.715 37.755 38.487 -0.028 0.000 0.993 138 N HN 0.269 nan 8.380 nan 0.000 0.426 139 T N 1.686 116.255 114.554 0.025 0.000 2.708 139 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 139 T C 1.901 176.664 174.700 0.105 0.000 1.037 139 T CA 0.986 63.158 62.100 0.121 0.000 1.146 139 T CB -0.062 69.004 68.868 0.330 0.000 0.865 139 T HN 0.108 nan 8.240 nan 0.000 0.435 140 M N 1.757 121.406 119.600 0.082 0.000 2.117 140 M HA -0.016 4.464 4.480 -0.001 0.000 0.262 140 M C 1.999 178.408 176.300 0.182 0.000 1.065 140 M CA 1.182 56.551 55.300 0.115 0.000 1.114 140 M CB -1.464 31.224 32.600 0.146 0.000 1.361 140 M HN 0.180 nan 8.290 nan 0.000 0.408 141 N N 0.659 119.425 118.700 0.109 0.000 2.120 141 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 141 N C 1.626 177.204 175.510 0.112 0.000 1.024 141 N CA 1.165 54.287 53.050 0.120 0.000 0.852 141 N CB -0.336 38.190 38.487 0.066 0.000 1.003 141 N HN 0.509 nan 8.380 nan 0.000 0.424 142 E N 0.371 120.623 120.200 0.086 0.000 2.204 142 E HA -0.057 4.293 4.350 -0.001 0.000 0.195 142 E C 1.304 177.962 176.600 0.097 0.000 0.990 142 E CA 0.520 56.963 56.400 0.072 0.000 0.821 142 E CB -0.045 29.687 29.700 0.053 0.000 0.750 142 E HN 0.321 nan 8.360 nan 0.000 0.477 143 L N 0.326 121.641 121.223 0.153 0.000 2.591 143 L HA 0.031 4.371 4.340 -0.001 0.000 0.228 143 L C 0.040 177.087 176.870 0.294 0.000 1.133 143 L CA -0.032 54.938 54.840 0.217 0.000 0.880 143 L CB 0.062 42.255 42.059 0.223 0.000 1.033 143 L HN 0.086 nan 8.230 nan 0.000 0.450 144 D N -1.109 119.411 120.400 0.200 0.000 2.846 144 D HA -0.229 4.410 4.640 -0.001 0.000 0.231 144 D C -0.850 175.437 176.300 -0.021 0.000 1.102 144 D CA 0.624 54.667 54.000 0.071 0.000 0.744 144 D CB -1.125 39.663 40.800 -0.020 0.000 1.092 144 D HN 0.187 nan 8.370 nan 0.000 0.437 145 Y N -0.222 120.127 120.300 0.081 0.000 2.524 145 Y HA 0.549 5.099 4.550 -0.000 0.000 0.344 145 Y C 0.980 176.960 175.900 0.134 0.000 1.012 145 Y CA -0.412 57.755 58.100 0.112 0.000 1.068 145 Y CB 1.706 40.237 38.460 0.119 0.000 1.249 145 Y HN 0.047 nan 8.280 nan 0.000 0.468 146 S N 1.126 117.006 115.700 0.300 0.000 2.645 146 S HA 0.596 5.065 4.470 -0.001 0.000 0.266 146 S C -1.096 173.655 174.600 0.252 0.000 1.258 146 S CA -0.441 57.886 58.200 0.211 0.000 0.990 146 S CB 0.995 64.316 63.200 0.201 0.000 0.967 146 S HN 0.482 nan 8.310 nan 0.000 0.556 147 F N 1.446 121.332 119.950 -0.106 0.000 2.612 147 F HA 0.392 4.919 4.527 -0.001 0.000 0.332 147 F C -0.833 174.870 175.800 -0.161 0.000 1.167 147 F CA -0.557 57.409 58.000 -0.058 0.000 0.970 147 F CB 1.266 40.284 39.000 0.030 0.000 1.234 147 F HN 0.694 nan 8.300 nan 0.000 0.453 148 H N 5.036 123.940 119.070 -0.277 0.000 2.551 148 H HA 0.776 5.332 4.556 -0.001 0.000 0.321 148 H C -0.853 174.422 175.328 -0.089 0.000 1.028 148 H CA -0.650 55.389 56.048 -0.016 0.000 1.215 148 H CB 1.613 31.472 29.762 0.161 0.000 1.414 148 H HN 0.714 nan 8.280 nan 0.000 0.480 149 A N 3.540 126.416 122.820 0.093 0.000 2.393 149 A HA 0.636 4.955 4.320 -0.001 0.000 0.306 149 A C -0.616 176.934 177.584 -0.055 0.000 1.050 149 A CA -0.736 51.317 52.037 0.027 0.000 0.724 149 A CB 2.098 21.033 19.000 -0.109 0.000 1.248 149 A HN 0.673 nan 8.150 nan 0.000 0.424 150 K N 1.596 121.810 120.400 -0.310 0.000 2.562 150 K HA 0.532 4.852 4.320 -0.001 0.000 0.267 150 K C -1.863 174.588 176.600 -0.249 0.000 0.938 150 K CA -0.549 55.451 56.287 -0.477 0.000 0.840 150 K CB 2.144 33.935 32.500 -1.182 0.000 1.390 150 K HN 0.483 nan 8.250 nan 0.000 0.428 151 V N 5.074 124.915 119.914 -0.121 0.000 2.432 151 V HA 0.378 4.498 4.120 -0.001 0.000 0.275 151 V C -0.199 175.916 176.094 0.036 0.000 1.043 151 V CA -0.470 61.818 62.300 -0.020 0.000 0.925 151 V CB 0.817 32.634 31.823 -0.009 0.000 0.985 151 V HN 0.547 nan 8.190 nan 0.000 0.466 152 L N 4.407 125.739 121.223 0.181 0.000 2.346 152 L HA 0.594 4.933 4.340 -0.001 0.000 0.274 152 L C -0.229 176.792 176.870 0.250 0.000 1.007 152 L CA -0.646 54.335 54.840 0.234 0.000 0.818 152 L CB 2.049 44.214 42.059 0.177 0.000 1.284 152 L HN 0.503 nan 8.230 nan 0.000 0.424 153 N N 1.014 119.850 118.700 0.227 0.000 2.424 153 N HA 0.329 5.069 4.740 -0.001 0.000 0.271 153 N C 0.541 176.170 175.510 0.198 0.000 0.985 153 N CA -0.093 53.048 53.050 0.151 0.000 0.921 153 N CB 2.182 40.707 38.487 0.064 0.000 1.149 153 N HN 0.757 nan 8.380 nan 0.000 0.492 154 A N 3.509 126.425 122.820 0.161 0.000 2.032 154 A HA -0.197 4.123 4.320 -0.001 0.000 0.221 154 A C 1.910 179.528 177.584 0.057 0.000 1.165 154 A CA 1.545 53.674 52.037 0.154 0.000 0.645 154 A CB -0.622 18.435 19.000 0.096 0.000 0.807 154 A HN 0.761 nan 8.150 nan 0.000 0.453 155 L N -2.563 118.650 121.223 -0.017 0.000 2.353 155 L HA -0.014 4.326 4.340 -0.001 0.000 0.220 155 L C 0.971 177.687 176.870 -0.256 0.000 1.133 155 L CA 2.095 56.869 54.840 -0.110 0.000 0.798 155 L CB -0.610 41.404 42.059 -0.076 0.000 0.922 155 L HN 0.111 nan 8.230 nan 0.000 0.445 156 D N -0.994 119.198 120.400 -0.347 0.000 2.340 156 D HA -0.007 4.632 4.640 -0.001 0.000 0.220 156 D C 0.203 175.582 176.300 -1.535 0.000 1.039 156 D CA 0.796 54.319 54.000 -0.796 0.000 0.866 156 D CB 0.153 40.475 40.800 -0.797 0.000 0.913 156 D HN 0.552 nan 8.370 nan 0.000 0.523 157 Y N -0.631 119.300 120.300 -0.615 0.000 2.672 157 Y HA 0.354 4.904 4.550 -0.001 0.000 0.272 157 Y C 1.487 177.253 175.900 -0.223 0.000 1.055 157 Y CA -0.473 57.179 58.100 -0.746 0.000 1.151 157 Y CB 1.052 39.432 38.460 -0.135 0.000 1.190 157 Y HN -0.064 nan 8.280 nan 0.000 0.574 158 G N 0.498 109.159 108.800 -0.232 0.000 2.162 158 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 158 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 158 G C -0.196 174.724 174.900 0.033 0.000 0.976 158 G CA -0.026 45.158 45.100 0.139 0.000 0.655 158 G HN 0.228 nan 8.290 nan 0.000 0.533 159 I N 1.704 122.267 120.570 -0.013 0.000 2.406 159 I HA 0.326 4.496 4.170 -0.001 0.000 0.290 159 I C -2.088 173.980 176.117 -0.081 0.000 0.999 159 I CA -2.863 58.420 61.300 -0.028 0.000 1.124 159 I CB 1.743 39.756 38.000 0.020 0.000 1.289 159 I HN -0.141 nan 8.210 nan 0.000 0.441 160 P HA 0.149 nan 4.420 nan 0.000 0.237 160 P C -0.572 176.698 177.300 -0.051 0.000 1.788 160 P CA 0.062 63.093 63.100 -0.115 0.000 1.061 160 P CB 0.329 31.942 31.700 -0.145 0.000 1.967 161 Q N 1.363 121.144 119.800 -0.033 0.000 2.295 161 Q HA 0.196 4.535 4.340 -0.001 0.000 0.268 161 Q C -0.740 175.258 176.000 -0.005 0.000 1.010 161 Q CA -0.724 55.072 55.803 -0.013 0.000 0.856 161 Q CB 2.225 30.962 28.738 -0.001 0.000 1.349 161 Q HN 0.039 nan 8.270 nan 0.000 0.412 162 K N 3.994 124.388 120.400 -0.010 0.000 2.737 162 K HA 0.171 4.490 4.320 -0.001 0.000 0.251 162 K C -0.562 176.043 176.600 0.008 0.000 1.280 162 K CA -0.030 56.255 56.287 -0.004 0.000 1.219 162 K CB 0.181 32.670 32.500 -0.018 0.000 1.587 162 K HN 0.386 nan 8.250 nan 0.000 0.279 163 R N 2.596 123.112 120.500 0.028 0.000 2.233 163 R HA 0.110 4.449 4.340 -0.001 0.000 0.334 163 R C -0.958 175.374 176.300 0.052 0.000 1.037 163 R CA -0.315 55.806 56.100 0.036 0.000 0.920 163 R CB 0.620 30.949 30.300 0.049 0.000 1.137 163 R HN 0.420 nan 8.270 nan 0.000 0.492 164 E N 4.215 124.434 120.200 0.031 0.000 2.167 164 E HA 0.275 4.625 4.350 -0.001 0.000 0.284 164 E C -0.419 176.170 176.600 -0.019 0.000 1.016 164 E CA -0.628 55.791 56.400 0.032 0.000 0.817 164 E CB 1.293 31.006 29.700 0.022 0.000 1.080 164 E HN 0.201 nan 8.360 nan 0.000 0.397 165 R N 2.143 122.612 120.500 -0.051 0.000 2.795 165 R HA 0.474 4.814 4.340 -0.001 0.000 0.275 165 R C -0.610 175.461 176.300 -0.382 0.000 0.981 165 R CA -0.933 55.002 56.100 -0.275 0.000 0.917 165 R CB 1.934 31.948 30.300 -0.476 0.000 1.202 165 R HN 0.585 nan 8.270 nan 0.000 0.469 166 I N 1.968 122.300 120.570 -0.396 0.000 2.331 166 I HA 0.312 4.482 4.170 -0.001 0.000 0.292 166 I C -1.055 174.815 176.117 -0.413 0.000 0.998 166 I CA -0.616 60.528 61.300 -0.260 0.000 1.267 166 I CB 0.483 38.436 38.000 -0.078 0.000 1.386 166 I HN 0.420 nan 8.210 nan 0.000 0.476 167 Y N 7.273 127.613 120.300 0.066 0.000 2.335 167 Y HA 0.512 5.062 4.550 -0.001 0.000 0.338 167 Y C -0.278 175.784 175.900 0.271 0.000 0.977 167 Y CA -0.713 57.531 58.100 0.240 0.000 1.114 167 Y CB 1.761 40.467 38.460 0.409 0.000 1.182 167 Y HN 0.404 nan 8.280 nan 0.000 0.463 168 M N 5.492 125.306 119.600 0.356 0.000 2.125 168 M HA 0.481 4.961 4.480 -0.001 0.000 0.321 168 M C -1.458 174.922 176.300 0.133 0.000 0.983 168 M CA -0.461 54.915 55.300 0.126 0.000 0.934 168 M CB 1.393 34.050 32.600 0.095 0.000 1.542 168 M HN 0.351 nan 8.290 nan 0.000 0.424 169 I N 2.936 123.463 120.570 -0.072 0.000 2.362 169 I HA 0.425 4.595 4.170 -0.001 0.000 0.289 169 I C -0.683 175.233 176.117 -0.335 0.000 0.994 169 I CA -0.687 60.387 61.300 -0.376 0.000 1.158 169 I CB 1.199 38.618 38.000 -0.968 0.000 1.315 169 I HN 0.712 nan 8.210 nan 0.000 0.451 170 C N 6.543 125.654 119.300 -0.316 0.000 2.369 170 C HA 0.636 5.095 4.460 -0.001 0.000 0.322 170 C C -0.212 174.701 174.990 -0.128 0.000 1.258 170 C CA -0.744 58.245 59.018 -0.049 0.000 1.487 170 C CB 0.522 28.349 27.740 0.146 0.000 2.165 170 C HN 0.495 nan 8.230 nan 0.000 0.483 171 F N 1.476 121.570 119.950 0.240 0.000 2.443 171 F HA 0.523 5.050 4.527 -0.001 0.000 0.335 171 F C 0.857 176.683 175.800 0.043 0.000 1.104 171 F CA -0.630 57.459 58.000 0.148 0.000 1.013 171 F CB 0.895 39.934 39.000 0.064 0.000 1.136 171 F HN 0.479 nan 8.300 nan 0.000 0.470 172 R N 2.494 122.976 120.500 -0.030 0.000 2.484 172 R HA 0.021 4.360 4.340 -0.001 0.000 0.293 172 R C 1.135 177.324 176.300 -0.186 0.000 1.023 172 R CA -0.070 55.699 56.100 -0.551 0.000 1.037 172 R CB 0.320 30.333 30.300 -0.479 0.000 0.951 172 R HN 0.670 nan 8.270 nan 0.000 0.418 173 N N 3.073 121.661 118.700 -0.187 0.000 2.137 173 N HA -0.235 4.504 4.740 -0.001 0.000 0.190 173 N C 0.879 176.360 175.510 -0.048 0.000 1.017 173 N CA 1.835 54.850 53.050 -0.058 0.000 0.859 173 N CB -0.169 38.293 38.487 -0.042 0.000 1.002 173 N HN 0.702 nan 8.380 nan 0.000 0.428 174 D N 0.669 121.024 120.400 -0.076 0.000 2.309 174 D HA -0.158 4.481 4.640 -0.001 0.000 0.212 174 D C 1.733 178.009 176.300 -0.041 0.000 0.968 174 D CA 0.498 54.466 54.000 -0.053 0.000 0.882 174 D CB -0.440 40.324 40.800 -0.060 0.000 0.918 174 D HN 0.329 nan 8.370 nan 0.000 0.503 175 L N 0.133 121.336 121.223 -0.034 0.000 2.395 175 L HA -0.013 4.327 4.340 -0.001 0.000 0.218 175 L C 0.994 177.842 176.870 -0.036 0.000 1.130 175 L CA 0.184 55.009 54.840 -0.024 0.000 0.826 175 L CB -0.906 41.161 42.059 0.013 0.000 0.941 175 L HN 0.092 nan 8.230 nan 0.000 0.451 176 N N 1.290 119.976 118.700 -0.025 0.000 2.714 176 N HA -0.195 4.545 4.740 -0.001 0.000 0.252 176 N C -0.266 175.215 175.510 -0.047 0.000 1.014 176 N CA -0.348 52.689 53.050 -0.021 0.000 0.735 176 N CB -0.292 38.182 38.487 -0.020 0.000 0.924 176 N HN 0.105 nan 8.380 nan 0.000 0.540 177 I N 2.043 122.554 120.570 -0.098 0.000 2.363 177 I HA 0.020 4.190 4.170 -0.001 0.000 0.292 177 I C 1.161 177.203 176.117 -0.125 0.000 1.075 177 I CA 0.508 61.663 61.300 -0.241 0.000 1.333 177 I CB 1.356 38.914 38.000 -0.737 0.000 1.415 177 I HN 0.351 nan 8.210 nan 0.000 0.502 178 Q N 4.264 124.024 119.800 -0.066 0.000 2.189 178 Q HA 0.095 4.435 4.340 -0.001 0.000 0.223 178 Q C 0.529 176.513 176.000 -0.026 0.000 0.828 178 Q CA 0.158 55.962 55.803 0.002 0.000 0.967 178 Q CB 0.377 29.133 28.738 0.029 0.000 1.139 178 Q HN 0.754 nan 8.270 nan 0.000 0.497 179 N N -0.677 117.965 118.700 -0.096 0.000 2.291 179 N HA 0.034 4.774 4.740 -0.001 0.000 0.244 179 N C -0.493 174.904 175.510 -0.188 0.000 1.216 179 N CA -0.476 52.491 53.050 -0.137 0.000 0.879 179 N CB -0.341 38.035 38.487 -0.186 0.000 1.167 179 N HN -0.067 nan 8.380 nan 0.000 0.515 180 F N 3.112 122.844 119.950 -0.363 0.000 2.484 180 F HA 0.278 4.804 4.527 -0.001 0.000 0.360 180 F C 0.256 175.844 175.800 -0.353 0.000 1.101 180 F CA -0.374 57.380 58.000 -0.411 0.000 1.251 180 F CB 0.786 39.466 39.000 -0.533 0.000 1.132 180 F HN 0.274 nan 8.300 nan 0.000 0.570 181 Q N 5.107 124.088 119.800 -1.366 0.000 2.345 181 Q HA 0.419 4.759 4.340 -0.001 0.000 0.275 181 Q C -1.832 173.466 176.000 -1.170 0.000 1.063 181 Q CA -0.878 54.358 55.803 -0.946 0.000 0.819 181 Q CB 1.643 30.128 28.738 -0.422 0.000 1.356 181 Q HN 0.531 nan 8.270 nan 0.000 0.418 182 F N 2.103 121.713 119.950 -0.566 0.000 2.459 182 F HA 0.337 4.863 4.527 -0.000 0.000 0.346 182 F C -1.778 173.907 175.800 -0.193 0.000 1.128 182 F CA -1.683 56.129 58.000 -0.313 0.000 1.268 182 F CB 0.416 39.366 39.000 -0.084 0.000 1.161 182 F HN 0.460 nan 8.300 nan 0.000 0.583 183 P HA -0.029 nan 4.420 nan 0.000 0.266 183 P C -0.897 176.547 177.300 0.239 0.000 1.195 183 P CA -0.048 63.106 63.100 0.091 0.000 0.768 183 P CB 0.410 32.136 31.700 0.043 0.000 0.838 184 K N 3.877 124.371 120.400 0.156 0.000 2.218 184 K HA 0.358 4.678 4.320 -0.001 0.000 0.276 184 K C -2.302 174.325 176.600 0.045 0.000 1.022 184 K CA -1.908 54.440 56.287 0.102 0.000 0.946 184 K CB -0.316 32.202 32.500 0.030 0.000 1.000 184 K HN 0.286 nan 8.250 nan 0.000 0.468 185 P HA 0.178 nan 4.420 nan 0.000 0.272 185 P C -0.796 176.323 177.300 -0.301 0.000 1.223 185 P CA -0.170 62.583 63.100 -0.579 0.000 0.784 185 P CB 0.327 31.759 31.700 -0.448 0.000 0.923 186 F N -2.133 117.575 119.950 -0.403 0.000 2.643 186 F HA 0.534 5.061 4.527 -0.001 0.000 0.314 186 F C -0.100 175.573 175.800 -0.211 0.000 1.096 186 F CA -1.807 56.042 58.000 -0.251 0.000 0.953 186 F CB 0.859 39.722 39.000 -0.228 0.000 1.345 186 F HN 0.204 nan 8.300 nan 0.000 0.468 187 E N 1.549 121.834 120.200 0.141 0.000 2.465 187 E HA 0.143 4.492 4.350 -0.001 0.000 0.260 187 E C -1.127 175.521 176.600 0.079 0.000 0.980 187 E CA -0.436 56.000 56.400 0.061 0.000 0.927 187 E CB 0.772 30.513 29.700 0.067 0.000 0.934 187 E HN 0.696 nan 8.360 nan 0.000 0.459 188 L N 5.213 126.409 121.223 -0.044 0.000 2.290 188 L HA 0.184 4.523 4.340 -0.001 0.000 0.284 188 L C -0.028 176.756 176.870 -0.144 0.000 1.078 188 L CA 0.083 54.840 54.840 -0.139 0.000 0.815 188 L CB 0.763 42.668 42.059 -0.257 0.000 1.162 188 L HN 0.629 nan 8.230 nan 0.000 0.435 189 N N 0.767 119.370 118.700 -0.162 0.000 2.197 189 N HA 0.155 4.895 4.740 -0.001 0.000 0.228 189 N C -0.642 174.759 175.510 -0.181 0.000 1.212 189 N CA -0.380 52.632 53.050 -0.064 0.000 0.883 189 N CB 0.547 39.058 38.487 0.039 0.000 1.107 189 N HN 0.464 nan 8.380 nan 0.000 0.519 190 T N 0.537 114.770 114.554 -0.535 0.000 2.861 190 T HA 0.582 4.932 4.350 -0.001 0.000 0.287 190 T C -1.196 173.004 174.700 -0.834 0.000 1.003 190 T CA -0.352 61.505 62.100 -0.405 0.000 0.977 190 T CB 1.061 69.814 68.868 -0.192 0.000 0.996 190 T HN 0.008 nan 8.240 nan 0.000 0.448 191 F N 0.272 120.218 119.950 -0.007 0.000 2.654 191 F HA 0.467 4.994 4.527 -0.001 0.000 0.334 191 F C 1.502 177.279 175.800 -0.038 0.000 1.078 191 F CA -1.206 56.784 58.000 -0.016 0.000 0.986 191 F CB 0.459 39.456 39.000 -0.007 0.000 1.362 191 F HN 0.265 nan 8.300 nan 0.000 0.498 192 V N 1.249 121.237 119.914 0.123 0.000 2.278 192 V HA -0.355 3.764 4.120 -0.001 0.000 0.251 192 V C 2.315 178.396 176.094 -0.022 0.000 1.062 192 V CA 2.642 64.926 62.300 -0.027 0.000 1.038 192 V CB -0.944 30.810 31.823 -0.116 0.000 0.646 192 V HN 0.837 nan 8.190 nan 0.000 0.447 193 K N 0.139 120.564 120.400 0.042 0.000 2.218 193 K HA -0.246 4.073 4.320 -0.001 0.000 0.205 193 K C 1.411 178.026 176.600 0.025 0.000 1.046 193 K CA 2.142 58.444 56.287 0.027 0.000 0.933 193 K CB -0.465 32.062 32.500 0.045 0.000 0.728 193 K HN 0.430 nan 8.250 nan 0.000 0.454 194 D N 0.789 121.219 120.400 0.051 0.000 2.347 194 D HA 0.005 4.644 4.640 -0.001 0.000 0.215 194 D C 1.576 177.873 176.300 -0.004 0.000 0.976 194 D CA 0.763 54.783 54.000 0.034 0.000 0.884 194 D CB 0.241 41.075 40.800 0.057 0.000 0.915 194 D HN 0.335 nan 8.370 nan 0.000 0.526 195 L N 0.108 121.315 121.223 -0.028 0.000 2.664 195 L HA 0.214 4.554 4.340 -0.001 0.000 0.233 195 L C 0.769 177.601 176.870 -0.064 0.000 1.113 195 L CA -0.079 54.732 54.840 -0.049 0.000 0.896 195 L CB 0.406 42.425 42.059 -0.067 0.000 1.163 195 L HN -0.173 nan 8.230 nan 0.000 0.497 196 L N 1.105 122.291 121.223 -0.062 0.000 2.461 196 L HA 0.132 4.472 4.340 -0.001 0.000 0.272 196 L C 0.208 177.042 176.870 -0.060 0.000 1.197 196 L CA -0.082 54.718 54.840 -0.067 0.000 0.836 196 L CB 0.563 42.588 42.059 -0.056 0.000 1.105 196 L HN 0.051 nan 8.230 nan 0.000 0.477 197 L N 2.431 123.608 121.223 -0.076 0.000 2.468 197 L HA 0.342 4.682 4.340 -0.001 0.000 0.254 197 L C -1.972 174.865 176.870 -0.055 0.000 1.171 197 L CA -1.761 53.025 54.840 -0.089 0.000 0.809 197 L CB 0.387 42.347 42.059 -0.165 0.000 1.155 197 L HN 0.373 nan 8.230 nan 0.000 0.473 198 P HA 0.043 nan 4.420 nan 0.000 0.271 198 P C -0.318 176.976 177.300 -0.011 0.000 1.218 198 P CA -0.235 62.851 63.100 -0.022 0.000 0.780 198 P CB 0.521 32.210 31.700 -0.018 0.000 0.901 199 D N 0.505 120.906 120.400 0.002 0.000 2.172 199 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 199 D C 1.812 178.131 176.300 0.031 0.000 0.999 199 D CA 1.945 55.955 54.000 0.016 0.000 0.856 199 D CB -0.507 40.303 40.800 0.018 0.000 0.934 199 D HN 0.407 nan 8.370 nan 0.000 0.453 200 S N 0.040 115.757 115.700 0.028 0.000 2.419 200 S HA -0.153 4.317 4.470 -0.001 0.000 0.233 200 S C 1.584 176.224 174.600 0.066 0.000 1.016 200 S CA 0.847 59.073 58.200 0.042 0.000 0.974 200 S CB -0.295 62.921 63.200 0.027 0.000 0.786 200 S HN 0.337 nan 8.310 nan 0.000 0.492 201 E N 0.631 120.862 120.200 0.052 0.000 2.479 201 E HA 0.101 4.451 4.350 -0.001 0.000 0.193 201 E C 1.014 177.728 176.600 0.191 0.000 1.049 201 E CA 0.588 57.035 56.400 0.078 0.000 0.870 201 E CB 0.565 30.249 29.700 -0.027 0.000 0.944 201 E HN 0.675 nan 8.360 nan 0.000 0.492 202 V N -3.219 116.774 119.914 0.131 0.000 3.276 202 V HA 0.206 4.326 4.120 -0.001 0.000 0.319 202 V C 1.142 177.218 176.094 -0.029 0.000 1.476 202 V CA -0.283 62.044 62.300 0.045 0.000 1.097 202 V CB 0.271 32.102 31.823 0.012 0.000 0.988 202 V HN -0.026 nan 8.190 nan 0.000 0.473 203 E N 1.821 122.090 120.200 0.114 0.000 2.130 203 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 203 E C 1.943 178.600 176.600 0.095 0.000 0.998 203 E CA 1.916 58.376 56.400 0.100 0.000 0.806 203 E CB -0.298 29.477 29.700 0.124 0.000 0.738 203 E HN 0.983 nan 8.360 nan 0.000 0.459 204 H N 0.041 119.161 119.070 0.083 0.000 2.545 204 H HA -0.025 4.531 4.556 -0.001 0.000 0.282 204 H C 1.641 177.026 175.328 0.095 0.000 1.020 204 H CA 0.681 56.777 56.048 0.080 0.000 1.243 204 H CB -0.231 29.577 29.762 0.077 0.000 1.377 204 H HN 0.216 nan 8.280 nan 0.000 0.581 205 L N 0.856 121.906 121.223 -0.287 0.000 2.585 205 L HA 0.168 4.508 4.340 -0.001 0.000 0.226 205 L C 0.409 177.294 176.870 0.026 0.000 1.113 205 L CA -0.219 54.545 54.840 -0.126 0.000 0.876 205 L CB 0.592 42.559 42.059 -0.153 0.000 1.072 205 L HN -0.046 nan 8.230 nan 0.000 0.468 206 V N 3.115 123.048 119.914 0.030 0.000 2.508 206 V HA 0.121 4.241 4.120 -0.001 0.000 0.281 206 V C 0.140 176.284 176.094 0.083 0.000 1.041 206 V CA -0.068 62.277 62.300 0.075 0.000 1.016 206 V CB 0.875 32.733 31.823 0.058 0.000 0.984 206 V HN 0.165 nan 8.190 nan 0.000 0.478 207 I N 1.354 121.996 120.570 0.121 0.000 2.545 207 I HA 0.638 4.808 4.170 -0.001 0.000 0.292 207 I C -0.823 175.346 176.117 0.086 0.000 1.040 207 I CA -0.561 60.785 61.300 0.078 0.000 1.068 207 I CB 2.332 40.345 38.000 0.022 0.000 1.251 207 I HN 0.412 nan 8.210 nan 0.000 0.424 208 D N 6.500 126.928 120.400 0.047 0.000 2.462 208 D HA 0.318 4.957 4.640 -0.001 0.000 0.249 208 D C -0.689 175.625 176.300 0.022 0.000 1.117 208 D CA -0.393 53.632 54.000 0.042 0.000 0.900 208 D CB 0.937 41.756 40.800 0.032 0.000 1.039 208 D HN 0.591 nan 8.370 nan 0.000 0.516 209 R N 2.575 123.090 120.500 0.025 0.000 2.297 209 R HA 0.183 4.523 4.340 -0.001 0.000 0.308 209 R C 1.076 177.380 176.300 0.008 0.000 1.029 209 R CA -0.570 55.531 56.100 0.001 0.000 0.929 209 R CB 1.362 31.650 30.300 -0.021 0.000 1.046 209 R HN 0.024 nan 8.270 nan 0.000 0.461 210 K N 1.060 121.460 120.400 -0.001 0.000 2.442 210 K HA -0.098 4.221 4.320 -0.001 0.000 0.198 210 K C 0.682 177.281 176.600 -0.001 0.000 1.042 210 K CA 0.980 57.267 56.287 0.000 0.000 0.958 210 K CB 0.122 32.620 32.500 -0.003 0.000 0.766 210 K HN 0.555 nan 8.250 nan 0.000 0.474 211 D N -0.020 120.378 120.400 -0.004 0.000 2.395 211 D HA -0.029 4.611 4.640 -0.001 0.000 0.226 211 D C -0.045 176.256 176.300 0.002 0.000 1.146 211 D CA -0.396 53.601 54.000 -0.005 0.000 0.830 211 D CB -0.296 40.497 40.800 -0.012 0.000 0.958 211 D HN -0.027 nan 8.370 nan 0.000 0.501 212 L N 1.091 122.320 121.223 0.011 0.000 2.410 212 L HA 0.235 4.575 4.340 -0.001 0.000 0.273 212 L C -0.815 176.057 176.870 0.002 0.000 1.144 212 L CA -0.171 54.681 54.840 0.019 0.000 0.863 212 L CB 1.241 43.320 42.059 0.032 0.000 1.140 212 L HN -0.102 nan 8.230 nan 0.000 0.463 213 V N 7.026 126.935 119.914 -0.007 0.000 2.357 213 V HA 0.325 4.444 4.120 -0.001 0.000 0.281 213 V C 0.036 176.111 176.094 -0.032 0.000 1.015 213 V CA -0.687 61.603 62.300 -0.018 0.000 0.827 213 V CB 1.223 33.035 31.823 -0.019 0.000 1.018 213 V HN 0.705 nan 8.190 nan 0.000 0.432 214 M N 4.010 123.591 119.600 -0.031 0.000 2.194 214 M HA 0.185 4.665 4.480 -0.001 0.000 0.347 214 M C 1.379 177.653 176.300 -0.044 0.000 1.439 214 M CA 0.193 55.467 55.300 -0.044 0.000 1.131 214 M CB 0.717 33.295 32.600 -0.035 0.000 1.733 214 M HN 0.821 nan 8.290 nan 0.000 0.467 215 T N -0.181 114.339 114.554 -0.057 0.000 3.040 215 T HA 0.185 4.535 4.350 -0.001 0.000 0.252 215 T C 0.618 175.292 174.700 -0.044 0.000 1.064 215 T CA 0.218 62.289 62.100 -0.049 0.000 1.110 215 T CB 0.413 69.248 68.868 -0.056 0.000 0.921 215 T HN 0.548 nan 8.240 nan 0.000 0.480 216 N N 1.393 120.062 118.700 -0.051 0.000 2.229 216 N HA 0.262 5.002 4.740 -0.001 0.000 0.298 216 N C -1.431 174.057 175.510 -0.036 0.000 1.114 216 N CA -0.591 52.435 53.050 -0.040 0.000 0.776 216 N CB 2.528 40.990 38.487 -0.041 0.000 1.501 216 N HN 0.365 nan 8.380 nan 0.000 0.474 217 Q N 0.973 120.756 119.800 -0.027 0.000 2.340 217 Q HA 0.061 4.401 4.340 -0.001 0.000 0.249 217 Q C -0.318 175.669 176.000 -0.022 0.000 0.957 217 Q CA -0.293 55.496 55.803 -0.023 0.000 0.882 217 Q CB 0.898 29.625 28.738 -0.019 0.000 1.235 217 Q HN 0.438 nan 8.270 nan 0.000 0.439 218 E N 2.760 122.948 120.200 -0.020 0.000 2.437 218 E HA 0.052 4.402 4.350 -0.001 0.000 0.263 218 E C -0.736 175.853 176.600 -0.019 0.000 1.030 218 E CA 0.124 56.514 56.400 -0.017 0.000 0.934 218 E CB 0.271 29.963 29.700 -0.013 0.000 0.943 218 E HN 0.470 nan 8.360 nan 0.000 0.444 219 I N 0.788 121.346 120.570 -0.020 0.000 2.488 219 I HA 0.390 4.560 4.170 -0.001 0.000 0.299 219 I C 0.466 176.558 176.117 -0.042 0.000 0.984 219 I CA -0.668 60.614 61.300 -0.031 0.000 1.250 219 I CB 1.743 39.722 38.000 -0.035 0.000 1.389 219 I HN 0.380 nan 8.210 nan 0.000 0.488 220 E N 2.579 122.751 120.200 -0.048 0.000 2.364 220 E HA 0.100 4.449 4.350 -0.001 0.000 0.196 220 E C -0.126 176.425 176.600 -0.082 0.000 0.990 220 E CA 0.490 56.858 56.400 -0.054 0.000 0.886 220 E CB 0.359 30.035 29.700 -0.040 0.000 0.866 220 E HN 0.697 nan 8.360 nan 0.000 0.493 221 Q N 1.281 121.024 119.800 -0.095 0.000 2.271 221 Q HA 0.227 4.567 4.340 -0.001 0.000 0.258 221 Q C -0.205 175.663 176.000 -0.220 0.000 0.936 221 Q CA -0.369 55.352 55.803 -0.135 0.000 0.909 221 Q CB 1.470 30.149 28.738 -0.099 0.000 1.253 221 Q HN 0.007 nan 8.270 nan 0.000 0.440 222 T N -0.350 113.974 114.554 -0.383 0.000 2.932 222 T HA 0.206 4.555 4.350 -0.001 0.000 0.312 222 T C 0.175 174.530 174.700 -0.575 0.000 1.071 222 T CA -0.409 61.232 62.100 -0.766 0.000 1.128 222 T CB 1.254 69.134 68.868 -1.647 0.000 0.984 222 T HN 0.520 nan 8.240 nan 0.000 0.549 223 T N 2.448 116.763 114.554 -0.398 0.000 2.933 223 T HA 0.509 4.859 4.350 -0.001 0.000 0.305 223 T C -2.747 172.108 174.700 0.258 0.000 1.092 223 T CA -1.880 60.203 62.100 -0.028 0.000 1.008 223 T CB 1.981 70.840 68.868 -0.016 0.000 1.102 223 T HN 0.520 nan 8.240 nan 0.000 0.469 224 P HA 0.253 nan 4.420 nan 0.000 0.220 224 P C -0.833 176.535 177.300 0.113 0.000 1.778 224 P CA -0.177 63.062 63.100 0.233 0.000 0.912 224 P CB -0.823 30.956 31.700 0.132 0.000 1.861 225 K N -1.516 118.955 120.400 0.119 0.000 2.555 225 K HA 0.479 4.799 4.320 -0.001 0.000 0.279 225 K C -0.703 175.948 176.600 0.085 0.000 0.986 225 K CA -0.810 55.521 56.287 0.074 0.000 0.880 225 K CB 0.531 33.065 32.500 0.057 0.000 1.474 225 K HN -0.124 nan 8.250 nan 0.000 0.433 226 T N -0.838 113.753 114.554 0.062 0.000 2.851 226 T HA 0.337 4.687 4.350 -0.001 0.000 0.298 226 T C -0.004 174.793 174.700 0.161 0.000 0.977 226 T CA -0.621 61.524 62.100 0.074 0.000 1.126 226 T CB 0.666 69.509 68.868 -0.042 0.000 0.916 226 T HN 0.317 nan 8.240 nan 0.000 0.529 227 V N 4.415 124.469 119.914 0.233 0.000 2.325 227 V HA 0.389 4.509 4.120 -0.001 0.000 0.280 227 V C 0.584 176.793 176.094 0.192 0.000 1.016 227 V CA -0.973 61.432 62.300 0.175 0.000 0.818 227 V CB 0.779 32.664 31.823 0.102 0.000 1.019 227 V HN 0.941 nan 8.190 nan 0.000 0.434 228 R N 3.651 124.205 120.500 0.090 0.000 2.442 228 R HA 0.373 4.713 4.340 -0.001 0.000 0.291 228 R C 0.271 176.458 176.300 -0.189 0.000 1.069 228 R CA -0.105 55.846 56.100 -0.249 0.000 1.022 228 R CB 0.692 30.823 30.300 -0.282 0.000 0.976 228 R HN 0.738 nan 8.270 nan 0.000 0.443 229 L N 2.897 123.966 121.223 -0.256 0.000 2.537 229 L HA 0.389 4.728 4.340 -0.001 0.000 0.224 229 L C 1.028 177.804 176.870 -0.156 0.000 1.065 229 L CA 0.363 55.111 54.840 -0.155 0.000 0.860 229 L CB 0.756 42.743 42.059 -0.119 0.000 1.086 229 L HN 0.897 nan 8.230 nan 0.000 0.482 230 G N 0.367 109.035 108.800 -0.221 0.000 2.428 230 G HA2 0.518 4.478 3.960 -0.001 0.000 0.304 230 G HA3 0.518 4.478 3.960 -0.001 0.000 0.304 230 G C -1.841 172.955 174.900 -0.174 0.000 1.303 230 G CA -0.310 44.695 45.100 -0.158 0.000 0.825 230 G HN 0.002 nan 8.290 nan 0.000 0.484 231 I N -2.493 118.023 120.570 -0.090 0.000 3.195 231 I HA 0.888 5.058 4.170 -0.001 0.000 0.313 231 I C -0.666 175.458 176.117 0.011 0.000 1.237 231 I CA -1.465 59.807 61.300 -0.047 0.000 0.963 231 I CB 2.021 39.993 38.000 -0.046 0.000 1.278 231 I HN 0.896 nan 8.210 nan 0.000 0.460 232 V N -0.209 119.732 119.914 0.045 0.000 3.040 232 V HA 0.995 5.114 4.120 -0.001 0.000 0.312 232 V C 0.673 176.771 176.094 0.006 0.000 1.115 232 V CA 0.200 62.521 62.300 0.035 0.000 0.998 232 V CB 0.457 32.313 31.823 0.055 0.000 1.042 232 V HN 1.786 nan 8.190 nan 0.000 0.433 233 G N 2.278 111.071 108.800 -0.011 0.000 2.634 233 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.309 233 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.309 233 G C 0.448 175.342 174.900 -0.010 0.000 1.265 233 G CA 0.815 45.905 45.100 -0.016 0.000 0.998 233 G HN 1.076 nan 8.290 nan 0.000 0.551 234 K N 1.811 122.205 120.400 -0.009 0.000 2.417 234 K HA 0.394 4.714 4.320 -0.001 0.000 0.196 234 K C 1.567 178.165 176.600 -0.004 0.000 1.023 234 K CA 0.735 57.018 56.287 -0.006 0.000 1.122 234 K CB 0.166 32.663 32.500 -0.005 0.000 0.850 234 K HN 1.880 nan 8.250 nan 0.000 0.521 235 G N 1.526 110.325 108.800 -0.001 0.000 2.176 235 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.252 235 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.252 235 G C 0.423 175.330 174.900 0.012 0.000 1.024 235 G CA -0.012 45.088 45.100 -0.001 0.000 0.755 235 G HN 0.494 nan 8.290 nan 0.000 0.507 236 G N -1.228 107.583 108.800 0.018 0.000 2.508 236 G HA2 0.516 4.475 3.960 -0.001 0.000 0.278 236 G HA3 0.516 4.475 3.960 -0.001 0.000 0.278 236 G C 0.315 175.242 174.900 0.045 0.000 1.389 236 G CA -0.385 44.730 45.100 0.026 0.000 1.050 236 G HN 0.542 nan 8.290 nan 0.000 0.522 237 Q N -0.587 119.242 119.800 0.048 0.000 2.330 237 Q HA 0.351 4.690 4.340 -0.001 0.000 0.279 237 Q C 1.148 177.192 176.000 0.072 0.000 1.024 237 Q CA 1.006 56.848 55.803 0.066 0.000 0.900 237 Q CB 0.822 29.594 28.738 0.056 0.000 1.221 237 Q HN 1.124 nan 8.270 nan 0.000 0.396 238 G N 2.652 111.519 108.800 0.112 0.000 2.162 238 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 238 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 238 G C 0.222 175.246 174.900 0.206 0.000 0.976 238 G CA 0.402 45.590 45.100 0.147 0.000 0.655 238 G HN 0.728 nan 8.290 nan 0.000 0.533 239 E N -0.667 119.637 120.200 0.174 0.000 2.812 239 E HA 0.223 4.572 4.350 -0.001 0.000 0.211 239 E C 0.569 177.251 176.600 0.138 0.000 0.986 239 E CA -0.367 56.137 56.400 0.172 0.000 1.119 239 E CB 0.710 30.443 29.700 0.055 0.000 1.046 239 E HN 0.471 nan 8.360 nan 0.000 0.474 240 R N 0.959 121.515 120.500 0.094 0.000 2.494 240 R HA 0.542 4.882 4.340 -0.001 0.000 0.305 240 R C -0.538 175.516 176.300 -0.410 0.000 0.959 240 R CA -0.447 55.553 56.100 -0.168 0.000 0.864 240 R CB 2.010 32.218 30.300 -0.154 0.000 1.159 240 R HN -0.028 nan 8.270 nan 0.000 0.446 241 I N 3.304 123.518 120.570 -0.593 0.000 2.377 241 I HA 0.374 4.544 4.170 -0.001 0.000 0.293 241 I C -0.773 174.880 176.117 -0.773 0.000 0.987 241 I CA -0.746 60.171 61.300 -0.637 0.000 1.185 241 I CB 0.916 38.670 38.000 -0.410 0.000 1.341 241 I HN 0.454 nan 8.210 nan 0.000 0.455 242 Y N 2.813 122.837 120.300 -0.460 0.000 2.587 242 Y HA 0.412 4.962 4.550 -0.001 0.000 0.337 242 Y C 0.522 176.377 175.900 -0.076 0.000 1.065 242 Y CA -0.880 57.060 58.100 -0.268 0.000 1.126 242 Y CB 1.721 40.001 38.460 -0.300 0.000 1.279 242 Y HN 0.422 nan 8.280 nan 0.000 0.489 243 S N -0.104 115.714 115.700 0.197 0.000 2.537 243 S HA 0.121 4.591 4.470 -0.001 0.000 0.275 243 S C 0.979 175.725 174.600 0.244 0.000 1.272 243 S CA -0.112 58.187 58.200 0.165 0.000 1.050 243 S CB 0.396 63.649 63.200 0.088 0.000 0.961 243 S HN 0.829 nan 8.310 nan 0.000 0.496 244 T N 2.798 117.467 114.554 0.191 0.000 3.118 244 T HA 0.114 4.464 4.350 -0.001 0.000 0.260 244 T C 1.305 176.063 174.700 0.097 0.000 1.139 244 T CA 0.336 62.517 62.100 0.135 0.000 1.085 244 T CB -0.149 68.760 68.868 0.067 0.000 0.934 244 T HN 0.530 nan 8.240 nan 0.000 0.518 245 R N 0.995 121.530 120.500 0.058 0.000 2.310 245 R HA 0.442 4.781 4.340 -0.001 0.000 0.202 245 R C 1.479 177.756 176.300 -0.039 0.000 0.933 245 R CA 0.265 56.339 56.100 -0.043 0.000 1.054 245 R CB -0.227 30.014 30.300 -0.098 0.000 0.985 245 R HN 0.579 nan 8.270 nan 0.000 0.489 246 G N -0.136 108.731 108.800 0.113 0.000 2.940 246 G HA2 0.529 4.488 3.960 -0.001 0.000 0.164 246 G HA3 0.529 4.488 3.960 -0.001 0.000 0.164 246 G C -0.257 174.808 174.900 0.275 0.000 1.326 246 G CA -0.578 44.633 45.100 0.184 0.000 1.020 246 G HN 0.172 nan 8.290 nan 0.000 0.586 247 I N -2.396 118.290 120.570 0.193 0.000 2.863 247 I HA 0.824 4.993 4.170 -0.001 0.000 0.311 247 I C 0.273 176.439 176.117 0.081 0.000 1.026 247 I CA -1.324 60.046 61.300 0.117 0.000 1.077 247 I CB 2.066 40.103 38.000 0.061 0.000 1.262 247 I HN 0.571 nan 8.210 nan 0.000 0.461 248 A N 3.979 126.819 122.820 0.033 0.000 2.351 248 A HA 0.572 4.892 4.320 -0.001 0.000 0.257 248 A C 0.228 177.791 177.584 -0.034 0.000 1.087 248 A CA -0.644 51.428 52.037 0.059 0.000 0.798 248 A CB 0.143 19.135 19.000 -0.014 0.000 1.033 248 A HN 0.769 nan 8.150 nan 0.000 0.488 249 I N -1.213 119.287 120.570 -0.116 0.000 3.211 249 I HA 0.360 4.529 4.170 -0.001 0.000 0.297 249 I C 0.374 176.457 176.117 -0.057 0.000 1.095 249 I CA -0.519 60.660 61.300 -0.202 0.000 1.239 249 I CB 0.127 37.910 38.000 -0.362 0.000 1.455 249 I HN 0.460 nan 8.210 nan 0.000 0.630 250 T N 4.587 119.118 114.554 -0.038 0.000 2.867 250 T HA 0.266 4.616 4.350 -0.001 0.000 0.297 250 T C 0.195 174.911 174.700 0.028 0.000 0.989 250 T CA -0.193 61.910 62.100 0.005 0.000 1.159 250 T CB -0.099 68.775 68.868 0.010 0.000 0.928 250 T HN 0.274 nan 8.240 nan 0.000 0.538 251 L N 3.670 124.923 121.223 0.049 0.000 2.426 251 L HA 0.355 4.695 4.340 -0.001 0.000 0.271 251 L C 0.936 177.846 176.870 0.068 0.000 1.169 251 L CA -0.387 54.497 54.840 0.073 0.000 0.836 251 L CB 0.565 42.685 42.059 0.101 0.000 1.112 251 L HN 0.715 nan 8.230 nan 0.000 0.465 252 S N 0.913 116.652 115.700 0.065 0.000 2.600 252 S HA 0.661 5.131 4.470 -0.001 0.000 0.300 252 S C 0.330 174.950 174.600 0.035 0.000 1.087 252 S CA -0.252 57.983 58.200 0.059 0.000 0.965 252 S CB 2.021 65.261 63.200 0.066 0.000 1.089 252 S HN 0.635 nan 8.310 nan 0.000 0.496 253 A N 0.261 123.082 122.820 0.001 0.000 1.943 253 A HA 0.269 4.589 4.320 -0.001 0.000 0.213 253 A C 0.833 178.204 177.584 -0.356 0.000 1.181 253 A CA 0.458 52.386 52.037 -0.181 0.000 0.653 253 A CB -0.641 18.201 19.000 -0.264 0.000 0.833 253 A HN 0.854 nan 8.150 nan 0.000 0.451 254 Y N 0.021 120.344 120.300 0.040 0.000 2.612 254 Y HA 0.367 4.917 4.550 -0.001 0.000 0.250 254 Y C 1.524 177.435 175.900 0.018 0.000 1.175 254 Y CA -0.758 57.359 58.100 0.028 0.000 1.205 254 Y CB -0.085 38.390 38.460 0.026 0.000 1.201 254 Y HN 0.259 nan 8.280 nan 0.000 0.532 255 G N 0.602 109.468 108.800 0.111 0.000 2.474 255 G HA2 0.346 4.306 3.960 -0.001 0.000 0.233 255 G HA3 0.346 4.306 3.960 -0.001 0.000 0.233 255 G C 0.551 175.477 174.900 0.043 0.000 1.278 255 G CA 0.421 45.565 45.100 0.073 0.000 0.861 255 G HN 0.383 nan 8.290 nan 0.000 0.567 256 G N -0.867 107.955 108.800 0.037 0.000 2.971 256 G HA2 0.874 4.833 3.960 -0.001 0.000 0.235 256 G HA3 0.874 4.833 3.960 -0.001 0.000 0.235 256 G C 0.307 175.207 174.900 0.000 0.000 1.351 256 G CA 0.028 45.136 45.100 0.014 0.000 1.039 256 G HN 2.053 nan 8.290 nan 0.000 0.563 257 G N -1.740 107.048 108.800 -0.020 0.000 2.699 257 G HA2 0.067 4.027 3.960 -0.001 0.000 0.686 257 G HA3 0.067 4.027 3.960 -0.001 0.000 0.686 257 G C 0.580 175.416 174.900 -0.106 0.000 1.301 257 G CA 0.163 45.238 45.100 -0.042 0.000 0.816 257 G HN 1.328 nan 8.290 nan 0.000 0.595 258 I N -0.352 120.089 120.570 -0.215 0.000 2.361 258 I HA 0.175 4.345 4.170 -0.001 0.000 0.251 258 I C 1.481 177.334 176.117 -0.440 0.000 1.133 258 I CA 1.121 62.190 61.300 -0.385 0.000 1.413 258 I CB -0.266 37.382 38.000 -0.588 0.000 1.073 258 I HN 0.389 nan 8.210 nan 0.000 0.424 259 F N 1.586 121.508 119.950 -0.048 0.000 2.987 259 F HA 0.542 5.069 4.527 -0.001 0.000 0.302 259 F C 1.054 176.804 175.800 -0.083 0.000 1.221 259 F CA -0.712 57.254 58.000 -0.057 0.000 1.307 259 F CB -1.216 37.764 39.000 -0.034 0.000 1.108 259 F HN -0.070 nan 8.300 nan 0.000 0.521 260 A N 0.778 123.589 122.820 -0.015 0.000 2.587 260 A HA 0.147 4.467 4.320 -0.001 0.000 0.235 260 A C 1.413 178.923 177.584 -0.123 0.000 1.044 260 A CA 0.255 52.255 52.037 -0.061 0.000 0.754 260 A CB -0.077 18.866 19.000 -0.096 0.000 0.968 260 A HN 0.786 nan 8.150 nan 0.000 0.509 261 K N -0.496 119.876 120.400 -0.046 0.000 3.548 261 K HA -0.269 4.051 4.320 -0.001 0.000 0.310 261 K C 1.008 177.616 176.600 0.014 0.000 1.282 261 K CA 2.159 58.430 56.287 -0.027 0.000 1.008 261 K CB -1.976 30.488 32.500 -0.061 0.000 1.265 261 K HN 1.198 nan 8.250 nan 0.000 0.430 262 T N -3.646 110.921 114.554 0.023 0.000 2.992 262 T HA 0.402 4.752 4.350 -0.001 0.000 0.255 262 T C 0.743 175.556 174.700 0.187 0.000 0.938 262 T CA 0.884 63.054 62.100 0.115 0.000 0.895 262 T CB 1.182 70.130 68.868 0.134 0.000 1.221 262 T HN 0.976 nan 8.240 nan 0.000 0.512 263 G N -0.026 108.853 108.800 0.132 0.000 2.730 263 G HA2 0.354 4.314 3.960 -0.001 0.000 0.686 263 G HA3 0.354 4.314 3.960 -0.001 0.000 0.686 263 G C -0.081 174.734 174.900 -0.141 0.000 1.343 263 G CA -0.455 44.672 45.100 0.045 0.000 0.826 263 G HN 1.064 nan 8.290 nan 0.000 0.582 264 G N -0.836 107.615 108.800 -0.581 0.000 2.410 264 G HA2 0.766 4.726 3.960 -0.001 0.000 0.330 264 G HA3 0.766 4.726 3.960 -0.001 0.000 0.330 264 G C -1.126 173.178 174.900 -0.994 0.000 1.142 264 G CA -0.620 43.751 45.100 -1.214 0.000 0.902 264 G HN 0.834 nan 8.290 nan 0.000 0.491 265 Y N -0.435 119.655 120.300 -0.350 0.000 2.524 265 Y HA 0.412 4.962 4.550 -0.001 0.000 0.347 265 Y C -0.267 175.553 175.900 -0.133 0.000 1.005 265 Y CA -0.976 57.037 58.100 -0.144 0.000 1.025 265 Y CB 2.494 40.921 38.460 -0.055 0.000 1.275 265 Y HN 0.487 nan 8.280 nan 0.000 0.460 266 L N 3.756 125.006 121.223 0.046 0.000 2.283 266 L HA 0.616 4.956 4.340 -0.001 0.000 0.287 266 L C -1.168 175.736 176.870 0.057 0.000 1.073 266 L CA -0.272 54.580 54.840 0.019 0.000 0.822 266 L CB 0.077 42.134 42.059 -0.003 0.000 1.186 266 L HN 0.421 nan 8.230 nan 0.000 0.436 267 V N 5.380 125.321 119.914 0.045 0.000 2.443 267 V HA 0.351 4.471 4.120 -0.001 0.000 0.293 267 V C 0.332 176.441 176.094 0.026 0.000 1.021 267 V CA -0.886 61.437 62.300 0.039 0.000 0.848 267 V CB 1.106 32.953 31.823 0.040 0.000 0.998 267 V HN 0.881 nan 8.190 nan 0.000 0.424 268 N N 3.915 122.626 118.700 0.019 0.000 2.714 268 N HA -0.246 4.494 4.740 -0.001 0.000 0.252 268 N C 1.152 176.671 175.510 0.015 0.000 1.014 268 N CA 0.576 53.635 53.050 0.015 0.000 0.735 268 N CB -0.676 37.819 38.487 0.015 0.000 0.924 268 N HN 1.420 nan 8.380 nan 0.000 0.540 269 G N -1.111 107.697 108.800 0.013 0.000 2.179 269 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.260 269 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.260 269 G C -0.000 174.910 174.900 0.017 0.000 0.977 269 G CA 0.980 46.087 45.100 0.012 0.000 0.641 269 G HN 0.490 nan 8.290 nan 0.000 0.533 270 K N 0.383 120.797 120.400 0.023 0.000 2.281 270 K HA 0.658 4.978 4.320 -0.001 0.000 0.242 270 K C -0.056 176.565 176.600 0.035 0.000 0.971 270 K CA -0.150 56.157 56.287 0.034 0.000 0.834 270 K CB 1.717 34.241 32.500 0.040 0.000 1.181 270 K HN 0.258 nan 8.250 nan 0.000 0.435 271 T N -0.466 114.122 114.554 0.056 0.000 2.794 271 T HA 0.620 4.970 4.350 -0.001 0.000 0.280 271 T C -0.409 174.367 174.700 0.127 0.000 0.987 271 T CA -0.980 61.146 62.100 0.042 0.000 0.993 271 T CB 0.838 69.751 68.868 0.076 0.000 0.939 271 T HN 0.810 nan 8.240 nan 0.000 0.449 272 R N 1.259 121.795 120.500 0.061 0.000 2.692 272 R HA 0.569 4.908 4.340 -0.001 0.000 0.269 272 R C -1.004 175.378 176.300 0.137 0.000 1.030 272 R CA -1.267 54.941 56.100 0.180 0.000 0.882 272 R CB 1.441 31.811 30.300 0.117 0.000 1.250 272 R HN 0.757 nan 8.270 nan 0.000 0.465 273 K N 1.635 122.204 120.400 0.282 0.000 2.179 273 K HA 0.421 4.740 4.320 -0.001 0.000 0.238 273 K C -0.464 176.264 176.600 0.213 0.000 1.033 273 K CA -0.884 55.560 56.287 0.262 0.000 0.926 273 K CB 0.745 33.407 32.500 0.269 0.000 1.151 273 K HN 0.405 nan 8.250 nan 0.000 0.492 274 L N 1.031 122.386 121.223 0.220 0.000 2.439 274 L HA 0.172 4.511 4.340 -0.001 0.000 0.261 274 L C 0.885 177.942 176.870 0.312 0.000 1.153 274 L CA -0.818 54.135 54.840 0.189 0.000 0.808 274 L CB 0.504 42.633 42.059 0.117 0.000 1.126 274 L HN 0.649 nan 8.230 nan 0.000 0.460 275 H N 2.754 121.900 119.070 0.127 0.000 2.505 275 H HA 0.165 4.720 4.556 -0.001 0.000 0.351 275 H C -2.050 173.293 175.328 0.024 0.000 1.151 275 H CA -1.822 54.292 56.048 0.110 0.000 1.339 275 H CB 2.083 31.871 29.762 0.043 0.000 1.483 275 H HN 0.280 nan 8.280 nan 0.000 0.558 276 P HA -0.163 nan 4.420 nan 0.000 0.216 276 P C 1.451 178.684 177.300 -0.113 0.000 1.150 276 P CA 1.503 64.431 63.100 -0.287 0.000 0.843 276 P CB 0.221 31.669 31.700 -0.419 0.000 0.787 277 R N 0.670 121.334 120.500 0.273 0.000 2.115 277 R HA -0.107 4.233 4.340 -0.001 0.000 0.230 277 R C 1.858 178.110 176.300 -0.081 0.000 1.111 277 R CA 1.661 57.800 56.100 0.065 0.000 0.976 277 R CB -1.078 29.267 30.300 0.076 0.000 0.870 277 R HN 0.209 nan 8.270 nan 0.000 0.445 278 E N -0.958 119.232 120.200 -0.016 0.000 2.152 278 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 278 E C 2.043 178.549 176.600 -0.155 0.000 0.983 278 E CA 1.161 57.513 56.400 -0.080 0.000 0.818 278 E CB -0.133 29.544 29.700 -0.038 0.000 0.758 278 E HN 0.320 nan 8.360 nan 0.000 0.467 279 C N 0.921 120.100 119.300 -0.203 0.000 2.429 279 C HA -0.083 4.377 4.460 -0.001 0.000 0.277 279 C C 2.931 177.555 174.990 -0.610 0.000 1.262 279 C CA 0.863 59.702 59.018 -0.298 0.000 1.733 279 C CB -0.901 26.699 27.740 -0.233 0.000 2.010 279 C HN 0.532 nan 8.230 nan 0.000 0.483 280 A N 0.794 123.010 122.820 -1.007 0.000 1.883 280 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 280 A C 2.208 179.636 177.584 -0.260 0.000 1.186 280 A CA 1.682 53.123 52.037 -0.994 0.000 0.624 280 A CB -0.548 18.043 19.000 -0.683 0.000 0.822 280 A HN 0.677 nan 8.150 nan 0.000 0.444 281 R N -0.918 119.473 120.500 -0.182 0.000 2.096 281 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 281 R C 1.876 178.141 176.300 -0.058 0.000 1.127 281 R CA 1.321 57.378 56.100 -0.073 0.000 0.968 281 R CB -0.511 29.745 30.300 -0.073 0.000 0.861 281 R HN 0.364 nan 8.270 nan 0.000 0.440 282 V N 0.863 120.722 119.914 -0.092 0.000 2.913 282 V HA -0.144 3.976 4.120 -0.001 0.000 0.260 282 V C 1.748 177.839 176.094 -0.006 0.000 1.098 282 V CA 1.224 63.487 62.300 -0.060 0.000 1.121 282 V CB -0.159 31.617 31.823 -0.078 0.000 0.714 282 V HN 0.322 nan 8.190 nan 0.000 0.487 283 M N -0.764 118.853 119.600 0.028 0.000 2.428 283 M HA 0.324 4.803 4.480 -0.001 0.000 0.239 283 M C 1.662 178.065 176.300 0.171 0.000 1.121 283 M CA 0.857 56.250 55.300 0.156 0.000 1.019 283 M CB -0.235 32.547 32.600 0.303 0.000 1.485 283 M HN 0.451 nan 8.290 nan 0.000 0.484 284 G N 0.421 109.272 108.800 0.085 0.000 2.159 284 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.256 284 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.256 284 G C -0.240 174.647 174.900 -0.021 0.000 0.977 284 G CA -0.139 44.967 45.100 0.009 0.000 0.652 284 G HN 0.430 nan 8.290 nan 0.000 0.531 285 Y N 1.974 122.244 120.300 -0.049 0.000 2.346 285 Y HA 0.427 4.976 4.550 -0.000 0.000 0.330 285 Y C -1.008 174.895 175.900 0.005 0.000 1.178 285 Y CA -1.576 56.507 58.100 -0.030 0.000 1.331 285 Y CB 0.744 39.176 38.460 -0.046 0.000 1.253 285 Y HN 0.060 nan 8.280 nan 0.000 0.529 286 P HA 0.004 nan 4.420 nan 0.000 0.274 286 P C -0.266 177.129 177.300 0.159 0.000 1.231 286 P CA -0.184 62.987 63.100 0.118 0.000 0.790 286 P CB 1.184 32.942 31.700 0.095 0.000 0.951 287 D N 0.311 120.768 120.400 0.095 0.000 2.309 287 D HA -0.111 4.529 4.640 -0.001 0.000 0.212 287 D C 1.786 178.144 176.300 0.096 0.000 0.968 287 D CA 1.339 55.389 54.000 0.084 0.000 0.882 287 D CB -0.306 40.517 40.800 0.039 0.000 0.918 287 D HN 0.427 nan 8.370 nan 0.000 0.503 288 S N -0.836 114.921 115.700 0.095 0.000 2.522 288 S HA -0.137 4.332 4.470 -0.001 0.000 0.227 288 S C 0.825 175.464 174.600 0.066 0.000 0.986 288 S CA -0.321 57.914 58.200 0.058 0.000 0.929 288 S CB -0.511 62.709 63.200 0.032 0.000 0.769 288 S HN 0.231 nan 8.310 nan 0.000 0.529 289 Y N 3.697 124.031 120.300 0.056 0.000 2.465 289 Y HA 0.296 4.846 4.550 -0.001 0.000 0.331 289 Y C 0.153 176.091 175.900 0.063 0.000 1.102 289 Y CA -0.609 57.536 58.100 0.074 0.000 1.358 289 Y CB 0.396 39.006 38.460 0.250 0.000 1.213 289 Y HN 0.067 nan 8.280 nan 0.000 0.525 290 K N 6.593 126.770 120.400 -0.371 0.000 2.312 290 K HA 0.338 4.657 4.320 -0.001 0.000 0.287 290 K C -0.508 176.072 176.600 -0.033 0.000 1.062 290 K CA -0.655 55.527 56.287 -0.175 0.000 0.934 290 K CB 0.709 33.059 32.500 -0.250 0.000 1.027 290 K HN 0.556 nan 8.250 nan 0.000 0.478 291 V N 0.204 120.211 119.914 0.155 0.000 2.834 291 V HA 0.137 4.256 4.120 -0.001 0.000 0.301 291 V C 0.544 176.704 176.094 0.110 0.000 1.066 291 V CA -0.774 61.669 62.300 0.238 0.000 1.052 291 V CB 1.044 33.043 31.823 0.293 0.000 1.021 291 V HN 0.739 nan 8.190 nan 0.000 0.480 292 H N 5.382 124.472 119.070 0.033 0.000 2.897 292 H HA 0.188 4.744 4.556 -0.001 0.000 0.347 292 H C -1.552 173.771 175.328 -0.009 0.000 1.068 292 H CA -0.798 55.255 56.048 0.009 0.000 1.426 292 H CB 1.906 31.670 29.762 0.003 0.000 1.410 292 H HN 0.609 nan 8.280 nan 0.000 0.597 293 P HA -0.129 nan 4.420 nan 0.000 0.219 293 P C 0.507 177.826 177.300 0.031 0.000 1.146 293 P CA 0.697 63.726 63.100 -0.119 0.000 0.808 293 P CB 0.267 31.852 31.700 -0.191 0.000 0.779 294 S N 0.135 115.989 115.700 0.256 0.000 2.439 294 S HA 0.213 4.683 4.470 -0.001 0.000 0.282 294 S C 1.494 176.118 174.600 0.039 0.000 1.170 294 S CA -0.112 58.162 58.200 0.124 0.000 1.054 294 S CB 0.142 63.368 63.200 0.043 0.000 0.956 294 S HN 0.220 nan 8.310 nan 0.000 0.490 295 T N 2.578 117.114 114.554 -0.030 0.000 2.788 295 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 295 T C 2.014 176.669 174.700 -0.075 0.000 1.044 295 T CA 1.736 63.755 62.100 -0.136 0.000 1.139 295 T CB -0.758 68.049 68.868 -0.102 0.000 0.867 295 T HN 0.570 nan 8.240 nan 0.000 0.454 296 S N 0.677 116.400 115.700 0.038 0.000 2.368 296 S HA -0.180 4.290 4.470 -0.001 0.000 0.225 296 S C 2.320 176.915 174.600 -0.010 0.000 1.030 296 S CA 1.129 59.383 58.200 0.090 0.000 0.999 296 S CB -0.530 62.674 63.200 0.007 0.000 0.844 296 S HN 0.484 nan 8.310 nan 0.000 0.459 297 Q N 0.630 120.341 119.800 -0.149 0.000 2.119 297 Q HA 0.109 4.448 4.340 -0.001 0.000 0.201 297 Q C 2.495 178.395 176.000 -0.166 0.000 0.972 297 Q CA 1.330 56.980 55.803 -0.255 0.000 0.847 297 Q CB -0.885 27.509 28.738 -0.573 0.000 0.903 297 Q HN 0.664 nan 8.270 nan 0.000 0.433 298 A N -0.008 122.749 122.820 -0.105 0.000 1.902 298 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 298 A C 1.836 179.434 177.584 0.024 0.000 1.181 298 A CA 1.174 53.168 52.037 -0.071 0.000 0.623 298 A CB -0.789 18.188 19.000 -0.039 0.000 0.818 298 A HN 0.291 nan 8.150 nan 0.000 0.443 299 Y N 0.135 120.475 120.300 0.067 0.000 2.181 299 Y HA -0.188 4.362 4.550 -0.001 0.000 0.288 299 Y C 2.406 178.311 175.900 0.009 0.000 1.146 299 Y CA 1.675 59.823 58.100 0.079 0.000 1.164 299 Y CB -0.367 38.113 38.460 0.033 0.000 0.982 299 Y HN 0.363 nan 8.280 nan 0.000 0.515 300 K N 0.325 120.772 120.400 0.077 0.000 2.026 300 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 300 K C 1.955 178.498 176.600 -0.096 0.000 1.048 300 K CA 1.902 58.139 56.287 -0.084 0.000 0.929 300 K CB -0.145 32.248 32.500 -0.178 0.000 0.713 300 K HN 0.400 nan 8.250 nan 0.000 0.439 301 Q N -0.545 119.177 119.800 -0.129 0.000 2.050 301 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 301 Q C 2.044 177.901 176.000 -0.239 0.000 0.980 301 Q CA 1.859 57.536 55.803 -0.211 0.000 0.840 301 Q CB -0.171 28.368 28.738 -0.332 0.000 0.898 301 Q HN 0.266 nan 8.270 nan 0.000 0.424 302 F N 0.074 119.980 119.950 -0.074 0.000 2.234 302 F HA -0.036 4.491 4.527 -0.001 0.000 0.299 302 F C 2.285 178.072 175.800 -0.021 0.000 1.087 302 F CA 1.196 59.136 58.000 -0.100 0.000 1.340 302 F CB -0.758 38.174 39.000 -0.114 0.000 1.031 302 F HN 0.132 nan 8.300 nan 0.000 0.500 303 G N -0.670 108.222 108.800 0.153 0.000 2.443 303 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.219 303 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.219 303 G C 1.622 176.556 174.900 0.057 0.000 1.131 303 G CA 0.704 45.863 45.100 0.097 0.000 0.775 303 G HN 0.229 nan 8.290 nan 0.000 0.547 304 N N -0.105 118.612 118.700 0.028 0.000 2.424 304 N HA 0.093 4.833 4.740 -0.001 0.000 0.178 304 N C 1.387 176.933 175.510 0.060 0.000 1.060 304 N CA 0.052 53.123 53.050 0.035 0.000 0.901 304 N CB 0.216 38.718 38.487 0.024 0.000 0.979 304 N HN 0.183 nan 8.380 nan 0.000 0.451 305 S N -0.471 115.277 115.700 0.079 0.000 2.625 305 S HA 0.342 4.812 4.470 -0.001 0.000 0.258 305 S C 0.087 174.761 174.600 0.124 0.000 1.256 305 S CA -0.546 57.731 58.200 0.129 0.000 0.983 305 S CB 0.540 63.846 63.200 0.176 0.000 1.032 305 S HN 0.042 nan 8.310 nan 0.000 0.572 306 V N -0.363 119.632 119.914 0.136 0.000 2.815 306 V HA 0.705 4.825 4.120 -0.001 0.000 0.314 306 V C -0.533 175.601 176.094 0.065 0.000 1.064 306 V CA -0.943 61.383 62.300 0.043 0.000 0.952 306 V CB 1.436 33.171 31.823 -0.148 0.000 1.020 306 V HN 0.472 nan 8.190 nan 0.000 0.439 307 V N 5.018 124.953 119.914 0.036 0.000 2.405 307 V HA 0.150 4.269 4.120 -0.001 0.000 0.264 307 V C 1.576 177.607 176.094 -0.104 0.000 1.048 307 V CA -0.243 62.067 62.300 0.016 0.000 0.966 307 V CB 0.495 32.347 31.823 0.047 0.000 1.015 307 V HN 0.811 nan 8.190 nan 0.000 0.477 308 I N 4.342 124.797 120.570 -0.191 0.000 2.151 308 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 308 I C 2.097 178.067 176.117 -0.244 0.000 1.080 308 I CA 1.707 62.834 61.300 -0.287 0.000 1.339 308 I CB -1.307 36.464 38.000 -0.381 0.000 1.039 308 I HN 0.627 nan 8.210 nan 0.000 0.409 309 N N 0.958 119.542 118.700 -0.194 0.000 2.061 309 N HA -0.147 4.592 4.740 -0.001 0.000 0.193 309 N C 1.960 177.297 175.510 -0.288 0.000 1.030 309 N CA 1.256 54.152 53.050 -0.257 0.000 0.856 309 N CB -0.789 37.664 38.487 -0.057 0.000 1.023 309 N HN 0.201 nan 8.380 nan 0.000 0.424 310 V N 1.090 120.930 119.914 -0.123 0.000 2.295 310 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 310 V C 2.210 178.154 176.094 -0.249 0.000 1.049 310 V CA 1.341 63.531 62.300 -0.184 0.000 1.024 310 V CB -0.637 31.043 31.823 -0.239 0.000 0.648 310 V HN 0.306 nan 8.190 nan 0.000 0.447 311 L N -0.619 120.465 121.223 -0.232 0.000 2.131 311 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 311 L C 2.701 179.534 176.870 -0.062 0.000 1.092 311 L CA 1.541 56.304 54.840 -0.129 0.000 0.759 311 L CB -0.644 41.219 42.059 -0.326 0.000 0.903 311 L HN 0.419 nan 8.230 nan 0.000 0.435 312 Q N -0.816 118.865 119.800 -0.198 0.000 2.050 312 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 312 Q C 2.214 178.142 176.000 -0.121 0.000 0.980 312 Q CA 1.785 57.465 55.803 -0.205 0.000 0.840 312 Q CB -0.215 28.297 28.738 -0.376 0.000 0.898 312 Q HN 0.443 nan 8.270 nan 0.000 0.424 313 Y N 0.468 120.759 120.300 -0.015 0.000 2.181 313 Y HA -0.186 4.364 4.550 -0.001 0.000 0.288 313 Y C 2.062 177.965 175.900 0.005 0.000 1.146 313 Y CA 0.756 58.855 58.100 -0.001 0.000 1.164 313 Y CB -0.403 38.043 38.460 -0.023 0.000 0.982 313 Y HN 0.106 nan 8.280 nan 0.000 0.515 314 I N -0.577 120.043 120.570 0.084 0.000 2.252 314 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 314 I C 2.567 178.673 176.117 -0.020 0.000 1.102 314 I CA 1.191 62.494 61.300 0.005 0.000 1.385 314 I CB -0.659 37.309 38.000 -0.054 0.000 1.064 314 I HN 0.169 nan 8.210 nan 0.000 0.414 315 A N 0.150 122.979 122.820 0.015 0.000 1.902 315 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 315 A C 2.304 179.922 177.584 0.057 0.000 1.181 315 A CA 1.528 53.571 52.037 0.011 0.000 0.623 315 A CB -1.065 17.982 19.000 0.077 0.000 0.818 315 A HN 0.527 nan 8.150 nan 0.000 0.443 316 Y N 1.237 121.541 120.300 0.007 0.000 2.181 316 Y HA -0.228 4.322 4.550 -0.001 0.000 0.288 316 Y C 2.083 178.002 175.900 0.032 0.000 1.146 316 Y CA 2.159 60.274 58.100 0.025 0.000 1.164 316 Y CB -0.184 38.304 38.460 0.046 0.000 0.982 316 Y HN 0.348 nan 8.280 nan 0.000 0.515 317 N N 0.294 119.103 118.700 0.182 0.000 2.270 317 N HA -0.122 4.617 4.740 -0.001 0.000 0.181 317 N C 1.801 177.407 175.510 0.160 0.000 1.016 317 N CA 1.554 54.657 53.050 0.088 0.000 0.870 317 N CB -0.291 38.169 38.487 -0.044 0.000 0.979 317 N HN 0.441 nan 8.380 nan 0.000 0.431 318 I N 0.042 120.730 120.570 0.198 0.000 2.202 318 I HA -0.140 4.030 4.170 -0.001 0.000 0.242 318 I C 2.321 178.508 176.117 0.118 0.000 1.091 318 I CA 1.211 62.639 61.300 0.213 0.000 1.368 318 I CB -0.580 37.380 38.000 -0.067 0.000 1.058 318 I HN 0.155 nan 8.210 nan 0.000 0.410 319 G N -0.072 108.720 108.800 -0.013 0.000 2.418 319 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 319 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 319 G C 1.756 176.587 174.900 -0.115 0.000 1.158 319 G CA 0.928 45.984 45.100 -0.074 0.000 0.771 319 G HN 0.342 nan 8.290 nan 0.000 0.545 320 S N 0.734 116.315 115.700 -0.199 0.000 2.370 320 S HA -0.118 4.351 4.470 -0.001 0.000 0.226 320 S C 2.730 177.295 174.600 -0.058 0.000 1.033 320 S CA 1.481 59.577 58.200 -0.173 0.000 1.011 320 S CB -0.222 62.869 63.200 -0.182 0.000 0.852 320 S HN 0.374 nan 8.310 nan 0.000 0.457 321 S N 1.393 117.074 115.700 -0.031 0.000 2.371 321 S HA 0.129 4.599 4.470 -0.001 0.000 0.224 321 S C 1.797 176.373 174.600 -0.039 0.000 1.029 321 S CA 0.697 58.864 58.200 -0.055 0.000 0.978 321 S CB -0.341 62.782 63.200 -0.129 0.000 0.833 321 S HN 0.360 nan 8.310 nan 0.000 0.466 322 L N 1.760 122.980 121.223 -0.005 0.000 2.131 322 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 322 L C 1.662 178.533 176.870 0.001 0.000 1.092 322 L CA 0.847 55.695 54.840 0.013 0.000 0.759 322 L CB -0.510 41.589 42.059 0.067 0.000 0.903 322 L HN 0.284 nan 8.230 nan 0.000 0.435 323 N N -0.486 118.219 118.700 0.007 0.000 2.412 323 N HA -0.051 4.688 4.740 -0.001 0.000 0.184 323 N C 0.241 175.774 175.510 0.038 0.000 1.101 323 N CA 0.250 53.302 53.050 0.003 0.000 0.881 323 N CB 0.115 38.595 38.487 -0.012 0.000 0.969 323 N HN 0.094 nan 8.380 nan 0.000 0.459 324 F N 2.525 122.419 119.950 -0.092 0.000 2.509 324 F HA 0.174 4.701 4.527 -0.000 0.000 0.350 324 F C 0.045 175.785 175.800 -0.099 0.000 1.220 324 F CA -0.534 57.413 58.000 -0.088 0.000 1.151 324 F CB -0.033 38.914 39.000 -0.088 0.000 1.379 324 F HN -0.265 nan 8.300 nan 0.000 0.610 325 K N 6.783 126.916 120.400 -0.446 0.000 3.022 325 K HA 0.262 4.581 4.320 -0.001 0.000 0.178 325 K C -2.308 173.963 176.600 -0.549 0.000 1.089 325 K CA -1.424 54.602 56.287 -0.434 0.000 0.916 325 K CB 0.215 32.545 32.500 -0.282 0.000 1.159 325 K HN 0.385 nan 8.250 nan 0.000 0.592 326 P HA 0.018 nan 4.420 nan 0.000 0.272 326 P C -0.328 176.769 177.300 -0.339 0.000 1.230 326 P CA -0.142 62.659 63.100 -0.499 0.000 0.788 326 P CB 0.628 32.011 31.700 -0.528 0.000 0.949 327 Y N 0.000 120.210 120.300 -0.150 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 -0.097 0.000 1.940 327 Y CB 0.000 38.419 38.460 -0.069 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758