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 10mh_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 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 I N 1.151 121.652 120.570 -0.116 0.000 2.607 2 I HA 0.458 4.627 4.170 -0.001 0.000 0.305 2 I C -0.423 175.652 176.117 -0.071 0.000 0.995 2 I CA -0.050 61.197 61.300 -0.089 0.000 1.148 2 I CB 2.023 39.944 38.000 -0.132 0.000 1.323 2 I HN 0.757 nan 8.210 nan 0.000 0.461 3 E N 5.109 125.286 120.200 -0.039 0.000 2.227 3 E HA 0.366 4.715 4.350 -0.001 0.000 0.282 3 E C -1.144 175.449 176.600 -0.011 0.000 1.015 3 E CA -0.564 55.824 56.400 -0.019 0.000 0.823 3 E CB 0.826 30.522 29.700 -0.007 0.000 1.081 3 E HN 0.286 nan 8.360 nan 0.000 0.396 4 I N 4.725 125.300 120.570 0.009 0.000 2.336 4 I HA 0.121 4.291 4.170 -0.001 0.000 0.292 4 I C 1.056 177.211 176.117 0.063 0.000 0.991 4 I CA -0.043 61.285 61.300 0.047 0.000 1.227 4 I CB 1.420 39.471 38.000 0.084 0.000 1.366 4 I HN 0.619 nan 8.210 nan 0.000 0.466 5 K N 2.616 123.061 120.400 0.074 0.000 2.128 5 K HA 0.031 4.351 4.320 -0.001 0.000 0.202 5 K C 0.090 176.744 176.600 0.090 0.000 1.050 5 K CA 0.553 56.880 56.287 0.067 0.000 0.966 5 K CB 0.344 32.874 32.500 0.050 0.000 0.759 5 K HN 0.524 nan 8.250 nan 0.000 0.454 6 D N 2.712 123.206 120.400 0.156 0.000 2.483 6 D HA 0.032 4.672 4.640 -0.001 0.000 0.220 6 D C -0.631 175.720 176.300 0.084 0.000 1.173 6 D CA 0.196 54.279 54.000 0.139 0.000 0.964 6 D CB 0.528 41.469 40.800 0.235 0.000 1.046 6 D HN -0.039 nan 8.370 nan 0.000 0.517 7 K N 2.987 123.412 120.400 0.043 0.000 2.054 7 K HA 0.013 4.333 4.320 -0.001 0.000 0.242 7 K C 1.310 177.889 176.600 -0.035 0.000 1.157 7 K CA -0.146 56.151 56.287 0.017 0.000 1.079 7 K CB 0.573 33.090 32.500 0.029 0.000 1.331 7 K HN 0.270 nan 8.250 nan 0.000 0.317 8 Q N 0.650 120.380 119.800 -0.116 0.000 2.364 8 Q HA -0.106 4.234 4.340 -0.001 0.000 0.209 8 Q C 1.183 177.128 176.000 -0.091 0.000 0.977 8 Q CA 1.107 56.808 55.803 -0.170 0.000 0.885 8 Q CB 0.128 28.642 28.738 -0.373 0.000 0.941 8 Q HN 0.563 nan 8.270 nan 0.000 0.464 9 L N 0.526 121.719 121.223 -0.050 0.000 2.769 9 L HA 0.151 4.491 4.340 -0.001 0.000 0.240 9 L C 0.284 177.165 176.870 0.019 0.000 1.163 9 L CA -0.320 54.512 54.840 -0.013 0.000 0.962 9 L CB 0.246 42.299 42.059 -0.011 0.000 1.258 9 L HN -0.132 nan 8.230 nan 0.000 0.513 10 T N 0.896 115.460 114.554 0.016 0.000 2.923 10 T HA 0.156 4.505 4.350 -0.001 0.000 0.304 10 T C 1.368 176.092 174.700 0.041 0.000 1.044 10 T CA 1.300 63.420 62.100 0.033 0.000 1.141 10 T CB 0.782 69.664 68.868 0.024 0.000 1.023 10 T HN 0.658 nan 8.240 nan 0.000 0.533 11 G N 2.212 111.046 108.800 0.056 0.000 2.284 11 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.247 11 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.247 11 G C 0.217 175.161 174.900 0.073 0.000 1.012 11 G CA -0.020 45.114 45.100 0.057 0.000 0.618 11 G HN 0.668 nan 8.290 nan 0.000 0.521 12 L N 0.308 121.582 121.223 0.086 0.000 2.466 12 L HA 0.638 4.977 4.340 -0.001 0.000 0.257 12 L C 1.097 178.070 176.870 0.172 0.000 1.189 12 L CA -0.460 54.446 54.840 0.110 0.000 0.813 12 L CB 0.648 42.766 42.059 0.099 0.000 1.118 12 L HN 0.218 nan 8.230 nan 0.000 0.471 13 R N 0.994 121.613 120.500 0.199 0.000 2.750 13 R HA 0.662 5.002 4.340 -0.001 0.000 0.281 13 R C -1.286 175.232 176.300 0.364 0.000 0.972 13 R CA -0.556 55.692 56.100 0.247 0.000 0.912 13 R CB 2.195 32.585 30.300 0.151 0.000 1.187 13 R HN 0.435 nan 8.270 nan 0.000 0.464 14 F N 0.403 120.411 119.950 0.097 0.000 2.664 14 F HA 0.705 5.231 4.527 -0.001 0.000 0.317 14 F C -1.099 174.713 175.800 0.019 0.000 1.108 14 F CA -1.657 56.395 58.000 0.086 0.000 0.957 14 F CB 1.094 40.141 39.000 0.078 0.000 1.365 14 F HN 0.450 nan 8.300 nan 0.000 0.475 15 I N -0.146 120.410 120.570 -0.024 0.000 2.569 15 I HA 0.625 4.794 4.170 -0.001 0.000 0.296 15 I C -1.559 174.542 176.117 -0.027 0.000 1.028 15 I CA -0.570 60.631 61.300 -0.166 0.000 1.082 15 I CB 2.120 39.975 38.000 -0.241 0.000 1.264 15 I HN 0.585 nan 8.210 nan 0.000 0.429 16 D N 6.594 126.940 120.400 -0.090 0.000 2.485 16 D HA 0.454 5.094 4.640 -0.001 0.000 0.229 16 D C -0.734 175.483 176.300 -0.138 0.000 1.101 16 D CA -0.132 53.846 54.000 -0.038 0.000 0.906 16 D CB 0.759 41.566 40.800 0.012 0.000 1.019 16 D HN 0.515 nan 8.370 nan 0.000 0.516 17 L N 3.347 124.488 121.223 -0.137 0.000 2.325 17 L HA 0.386 4.726 4.340 -0.001 0.000 0.279 17 L C 0.178 176.981 176.870 -0.111 0.000 1.054 17 L CA -0.988 53.703 54.840 -0.247 0.000 0.804 17 L CB 0.577 42.474 42.059 -0.271 0.000 1.200 17 L HN 0.373 nan 8.230 nan 0.000 0.436 18 F N 0.897 120.779 119.950 -0.113 0.000 2.905 18 F HA -0.271 4.256 4.527 -0.001 0.000 0.291 18 F C 1.371 177.145 175.800 -0.044 0.000 1.002 18 F CA 0.528 58.479 58.000 -0.081 0.000 0.978 18 F CB -1.681 37.297 39.000 -0.036 0.000 1.036 18 F HN 0.633 nan 8.300 nan 0.000 0.820 19 A N 0.726 123.545 122.820 -0.002 0.000 1.865 19 A HA 0.255 4.575 4.320 -0.001 0.000 0.217 19 A C 2.531 180.202 177.584 0.146 0.000 1.191 19 A CA 2.333 54.379 52.037 0.015 0.000 0.623 19 A CB -1.066 17.749 19.000 -0.310 0.000 0.826 19 A HN 2.072 nan 8.150 nan 0.000 0.444 20 G N -1.161 107.706 108.800 0.111 0.000 2.596 20 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.304 20 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.304 20 G C 0.828 175.881 174.900 0.256 0.000 1.189 20 G CA 0.541 45.737 45.100 0.160 0.000 0.986 20 G HN 0.791 nan 8.290 nan 0.000 0.548 21 L N 2.070 123.458 121.223 0.275 0.000 2.418 21 L HA 0.400 4.740 4.340 -0.001 0.000 0.218 21 L C 2.218 179.434 176.870 0.576 0.000 1.125 21 L CA 1.084 56.158 54.840 0.390 0.000 0.835 21 L CB -0.212 41.950 42.059 0.172 0.000 0.953 21 L HN 2.014 nan 8.230 nan 0.000 0.454 22 G N -0.563 108.533 108.800 0.494 0.000 2.141 22 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.195 22 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.195 22 G C 0.826 175.882 174.900 0.259 0.000 1.012 22 G CA 0.042 45.371 45.100 0.383 0.000 0.696 22 G HN 0.398 nan 8.290 nan 0.000 0.508 23 G N 0.015 108.951 108.800 0.225 0.000 2.422 23 G HA2 0.014 3.974 3.960 -0.001 0.000 0.218 23 G HA3 0.014 3.974 3.960 -0.001 0.000 0.218 23 G C 1.410 176.292 174.900 -0.031 0.000 1.146 23 G CA 1.445 46.553 45.100 0.015 0.000 0.769 23 G HN 0.468 nan 8.290 nan 0.000 0.547 24 F N 0.365 120.307 119.950 -0.013 0.000 2.365 24 F HA 0.131 4.657 4.527 -0.001 0.000 0.300 24 F C 2.697 178.486 175.800 -0.018 0.000 1.090 24 F CA 1.033 58.994 58.000 -0.066 0.000 1.408 24 F CB 0.096 39.056 39.000 -0.066 0.000 1.060 24 F HN 0.028 nan 8.300 nan 0.000 0.534 25 R N 0.121 120.764 120.500 0.239 0.000 2.100 25 R HA -0.024 4.316 4.340 -0.001 0.000 0.220 25 R C 2.136 178.527 176.300 0.152 0.000 1.091 25 R CA 0.717 56.959 56.100 0.236 0.000 0.986 25 R CB -0.269 30.045 30.300 0.023 0.000 0.888 25 R HN 0.307 nan 8.270 nan 0.000 0.444 26 L N 0.327 121.621 121.223 0.118 0.000 2.027 26 L HA -0.119 4.221 4.340 -0.001 0.000 0.206 26 L C 2.695 179.565 176.870 0.000 0.000 1.074 26 L CA 1.382 56.278 54.840 0.094 0.000 0.745 26 L CB -0.549 41.513 42.059 0.004 0.000 0.898 26 L HN 0.244 nan 8.230 nan 0.000 0.433 27 A N -0.053 122.728 122.820 -0.066 0.000 1.883 27 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 27 A C 2.186 179.727 177.584 -0.071 0.000 1.186 27 A CA 1.415 53.394 52.037 -0.098 0.000 0.624 27 A CB -0.679 18.234 19.000 -0.145 0.000 0.822 27 A HN 0.313 nan 8.150 nan 0.000 0.444 28 L N -0.582 120.575 121.223 -0.111 0.000 2.201 28 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 28 L C 2.355 179.154 176.870 -0.117 0.000 1.105 28 L CA 1.576 56.276 54.840 -0.232 0.000 0.775 28 L CB -1.022 40.594 42.059 -0.738 0.000 0.913 28 L HN 0.568 nan 8.230 nan 0.000 0.440 29 E N -0.180 120.029 120.200 0.015 0.000 2.158 29 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 29 E C 2.148 178.785 176.600 0.062 0.000 0.982 29 E CA 1.173 57.633 56.400 0.100 0.000 0.823 29 E CB 0.098 29.899 29.700 0.168 0.000 0.766 29 E HN 0.466 nan 8.360 nan 0.000 0.468 30 S N 0.028 115.748 115.700 0.034 0.000 2.465 30 S HA -0.139 4.331 4.470 -0.001 0.000 0.241 30 S C 1.881 176.499 174.600 0.031 0.000 1.000 30 S CA 0.790 59.005 58.200 0.025 0.000 0.964 30 S CB -0.379 62.818 63.200 -0.006 0.000 0.763 30 S HN 0.261 nan 8.310 nan 0.000 0.512 31 C N 0.663 119.978 119.300 0.025 0.000 2.906 31 C HA 0.681 5.141 4.460 -0.001 0.000 0.274 31 C C 2.057 177.062 174.990 0.024 0.000 1.257 31 C CA -0.252 58.783 59.018 0.029 0.000 1.695 31 C CB -0.811 26.936 27.740 0.013 0.000 1.958 31 C HN 0.846 nan 8.230 nan 0.000 0.619 32 G N 0.465 109.290 108.800 0.042 0.000 2.201 32 G HA2 0.005 3.964 3.960 -0.001 0.000 0.212 32 G HA3 0.005 3.964 3.960 -0.001 0.000 0.212 32 G C 0.192 175.142 174.900 0.083 0.000 0.994 32 G CA 0.104 45.238 45.100 0.056 0.000 0.644 32 G HN 0.814 nan 8.290 nan 0.000 0.508 33 A N -0.004 122.875 122.820 0.097 0.000 2.346 33 A HA 0.670 4.990 4.320 -0.001 0.000 0.252 33 A C 0.339 178.108 177.584 0.309 0.000 1.089 33 A CA 0.721 52.867 52.037 0.181 0.000 0.797 33 A CB 0.573 19.650 19.000 0.128 0.000 1.047 33 A HN 0.647 nan 8.150 nan 0.000 0.494 34 E N -0.064 120.335 120.200 0.332 0.000 2.199 34 E HA 0.410 4.760 4.350 -0.001 0.000 0.269 34 E C -1.235 175.382 176.600 0.028 0.000 0.899 34 E CA -0.658 55.866 56.400 0.208 0.000 0.772 34 E CB 1.436 31.200 29.700 0.107 0.000 1.155 34 E HN 0.735 nan 8.360 nan 0.000 0.408 35 C N 5.119 124.280 119.300 -0.232 0.000 2.347 35 C HA 0.417 4.877 4.460 -0.001 0.000 0.353 35 C C 1.015 175.803 174.990 -0.338 0.000 1.273 35 C CA -0.305 58.270 59.018 -0.739 0.000 1.861 35 C CB -0.601 26.723 27.740 -0.693 0.000 2.420 35 C HN 0.645 nan 8.230 nan 0.000 0.542 36 V N 3.822 123.560 119.914 -0.293 0.000 3.159 36 V HA 0.450 4.570 4.120 -0.001 0.000 0.333 36 V C -0.480 175.619 176.094 0.007 0.000 1.424 36 V CA -0.182 62.059 62.300 -0.098 0.000 1.125 36 V CB -0.923 30.879 31.823 -0.034 0.000 1.075 36 V HN 0.898 nan 8.190 nan 0.000 0.482 37 Y N 0.400 120.562 120.300 -0.231 0.000 2.365 37 Y HA 0.540 5.090 4.550 -0.001 0.000 0.324 37 Y C -0.947 174.824 175.900 -0.214 0.000 1.330 37 Y CA -0.082 57.901 58.100 -0.194 0.000 1.271 37 Y CB 0.991 39.328 38.460 -0.205 0.000 1.306 37 Y HN 0.336 nan 8.280 nan 0.000 0.451 38 S N 5.523 120.741 115.700 -0.804 0.000 2.570 38 S HA 0.710 5.180 4.470 -0.001 0.000 0.286 38 S C -1.759 172.281 174.600 -0.933 0.000 1.099 38 S CA -0.866 56.930 58.200 -0.674 0.000 0.913 38 S CB 2.530 65.499 63.200 -0.384 0.000 1.085 38 S HN 0.775 nan 8.310 nan 0.000 0.480 39 N N 0.645 118.953 118.700 -0.653 0.000 2.287 39 N HA 0.537 5.277 4.740 -0.001 0.000 0.289 39 N C -1.972 173.307 175.510 -0.384 0.000 1.066 39 N CA -0.097 52.643 53.050 -0.517 0.000 0.841 39 N CB 2.353 40.581 38.487 -0.431 0.000 1.599 39 N HN 0.913 nan 8.380 nan 0.000 0.476 40 E N 2.766 122.807 120.200 -0.265 0.000 2.537 40 E HA 0.214 4.563 4.350 -0.001 0.000 0.301 40 E C -0.727 175.913 176.600 0.068 0.000 0.990 40 E CA -0.625 55.707 56.400 -0.114 0.000 0.828 40 E CB -0.080 29.524 29.700 -0.159 0.000 1.243 40 E HN 0.494 nan 8.360 nan 0.000 0.414 41 W N 4.332 125.593 121.300 -0.064 0.000 3.177 41 W HA 0.434 5.094 4.660 -0.001 0.000 0.309 41 W C -0.246 176.247 176.519 -0.043 0.000 1.224 41 W CA -0.079 57.236 57.345 -0.050 0.000 1.718 41 W CB -0.233 29.218 29.460 -0.015 0.000 1.078 41 W HN 0.482 nan 8.180 nan 0.000 0.618 42 D N 2.782 123.344 120.400 0.270 0.000 2.317 42 D HA -0.001 4.639 4.640 -0.001 0.000 0.252 42 D C 1.232 177.487 176.300 -0.075 0.000 1.174 42 D CA 0.142 54.153 54.000 0.019 0.000 0.866 42 D CB 1.612 42.496 40.800 0.139 0.000 1.127 42 D HN 0.015 nan 8.370 nan 0.000 0.467 43 K N 3.367 123.621 120.400 -0.243 0.000 2.015 43 K HA -0.269 4.051 4.320 -0.001 0.000 0.216 43 K C 1.375 177.768 176.600 -0.346 0.000 1.052 43 K CA 1.724 57.783 56.287 -0.381 0.000 0.937 43 K CB -0.125 31.962 32.500 -0.688 0.000 0.719 43 K HN 0.509 nan 8.250 nan 0.000 0.446 44 Y N -0.018 120.254 120.300 -0.047 0.000 2.293 44 Y HA -0.096 4.454 4.550 -0.001 0.000 0.291 44 Y C 2.358 178.209 175.900 -0.082 0.000 1.137 44 Y CA 1.003 59.037 58.100 -0.110 0.000 1.202 44 Y CB -0.623 37.659 38.460 -0.296 0.000 0.990 44 Y HN 0.215 nan 8.280 nan 0.000 0.537 45 A N 0.003 122.869 122.820 0.075 0.000 1.929 45 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 45 A C 2.099 179.761 177.584 0.131 0.000 1.176 45 A CA 1.308 53.403 52.037 0.097 0.000 0.628 45 A CB -0.575 18.480 19.000 0.092 0.000 0.816 45 A HN 0.514 nan 8.150 nan 0.000 0.444 46 Q N -0.402 119.437 119.800 0.065 0.000 2.170 46 Q HA -0.203 4.137 4.340 -0.001 0.000 0.203 46 Q C 1.833 177.912 176.000 0.131 0.000 0.976 46 Q CA 1.545 57.382 55.803 0.057 0.000 0.858 46 Q CB -0.176 28.555 28.738 -0.011 0.000 0.907 46 Q HN 0.764 nan 8.270 nan 0.000 0.433 47 E N 0.051 120.334 120.200 0.139 0.000 2.072 47 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 47 E C 2.130 178.846 176.600 0.194 0.000 0.985 47 E CA 1.529 58.032 56.400 0.172 0.000 0.801 47 E CB 0.099 29.952 29.700 0.256 0.000 0.750 47 E HN 0.262 nan 8.360 nan 0.000 0.452 48 V N -0.431 119.631 119.914 0.247 0.000 2.379 48 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 48 V C 2.083 178.298 176.094 0.202 0.000 1.044 48 V CA 1.454 63.860 62.300 0.177 0.000 1.036 48 V CB -0.996 30.932 31.823 0.176 0.000 0.664 48 V HN 0.206 nan 8.190 nan 0.000 0.453 49 Y N 1.478 121.896 120.300 0.197 0.000 2.128 49 Y HA -0.250 4.300 4.550 -0.001 0.000 0.284 49 Y C 2.857 178.936 175.900 0.298 0.000 1.154 49 Y CA 2.477 60.788 58.100 0.352 0.000 1.149 49 Y CB -0.090 38.519 38.460 0.249 0.000 0.976 49 Y HN 0.343 nan 8.280 nan 0.000 0.505 50 E N -0.232 120.183 120.200 0.358 0.000 2.110 50 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 50 E C 2.279 178.931 176.600 0.086 0.000 0.988 50 E CA 1.348 57.875 56.400 0.211 0.000 0.804 50 E CB -0.235 29.555 29.700 0.149 0.000 0.745 50 E HN 0.605 nan 8.360 nan 0.000 0.458 51 M N 0.420 120.040 119.600 0.035 0.000 2.175 51 M HA -0.126 4.354 4.480 -0.001 0.000 0.264 51 M C 1.389 177.592 176.300 -0.162 0.000 1.063 51 M CA 1.433 56.697 55.300 -0.061 0.000 1.119 51 M CB 0.124 32.677 32.600 -0.079 0.000 1.377 51 M HN 0.029 nan 8.290 nan 0.000 0.415 52 N N -0.860 117.677 118.700 -0.272 0.000 2.402 52 N HA 0.025 4.765 4.740 -0.001 0.000 0.174 52 N C 1.051 176.189 175.510 -0.622 0.000 1.027 52 N CA 1.144 53.876 53.050 -0.531 0.000 0.891 52 N CB 0.162 38.153 38.487 -0.826 0.000 1.016 52 N HN 0.367 nan 8.380 nan 0.000 0.439 53 F N -0.201 119.689 119.950 -0.100 0.000 2.653 53 F HA 0.331 4.857 4.527 -0.001 0.000 0.288 53 F C 1.687 177.462 175.800 -0.043 0.000 1.121 53 F CA 0.272 58.206 58.000 -0.110 0.000 1.384 53 F CB -0.002 38.824 39.000 -0.289 0.000 1.115 53 F HN -0.003 nan 8.300 nan 0.000 0.599 54 G N 1.220 110.092 108.800 0.119 0.000 2.137 54 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.237 54 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.237 54 G C -0.049 174.916 174.900 0.109 0.000 1.002 54 G CA 0.339 45.493 45.100 0.090 0.000 0.702 54 G HN 0.508 nan 8.290 nan 0.000 0.515 55 E N -1.113 119.186 120.200 0.164 0.000 2.366 55 E HA 0.660 5.010 4.350 -0.001 0.000 0.278 55 E C -1.057 175.653 176.600 0.183 0.000 0.923 55 E CA -1.312 55.172 56.400 0.139 0.000 0.761 55 E CB 1.606 31.377 29.700 0.118 0.000 1.231 55 E HN 0.083 nan 8.360 nan 0.000 0.443 56 K N 3.146 123.602 120.400 0.092 0.000 2.235 56 K HA 0.408 4.728 4.320 -0.001 0.000 0.266 56 K C -2.473 174.097 176.600 -0.050 0.000 0.980 56 K CA -1.992 54.325 56.287 0.049 0.000 0.849 56 K CB 1.353 33.867 32.500 0.024 0.000 1.098 56 K HN 0.382 nan 8.250 nan 0.000 0.445 57 P HA 0.065 nan 4.420 nan 0.000 0.274 57 P C -0.436 176.730 177.300 -0.223 0.000 1.231 57 P CA -0.282 62.637 63.100 -0.302 0.000 0.790 57 P CB 0.731 32.142 31.700 -0.482 0.000 0.951 58 E N -0.035 120.000 120.200 -0.274 0.000 2.585 58 E HA 0.333 4.683 4.350 -0.001 0.000 0.256 58 E C 0.531 177.067 176.600 -0.107 0.000 1.383 58 E CA -0.027 56.284 56.400 -0.148 0.000 1.029 58 E CB 0.272 29.910 29.700 -0.103 0.000 1.044 58 E HN 0.569 nan 8.360 nan 0.000 0.595 59 G N -0.277 108.507 108.800 -0.027 0.000 2.932 59 G HA2 0.161 4.120 3.960 -0.001 0.000 0.283 59 G HA3 0.161 4.120 3.960 -0.001 0.000 0.283 59 G C -0.912 174.025 174.900 0.062 0.000 1.336 59 G CA -0.570 44.560 45.100 0.051 0.000 1.056 59 G HN 0.536 nan 8.290 nan 0.000 0.522 60 D N -1.117 119.397 120.400 0.189 0.000 8.056 60 D HA -0.186 4.454 4.640 -0.001 0.000 0.105 60 D C 1.171 177.453 176.300 -0.030 0.000 1.068 60 D CA 0.219 54.297 54.000 0.130 0.000 0.865 60 D CB 0.032 40.981 40.800 0.249 0.000 1.678 60 D HN 0.251 nan 8.370 nan 0.000 0.956 61 I N 3.406 123.879 120.570 -0.162 0.000 2.676 61 I HA -0.171 3.999 4.170 -0.001 0.000 0.259 61 I C 2.339 178.402 176.117 -0.090 0.000 1.194 61 I CA 1.770 62.969 61.300 -0.168 0.000 1.473 61 I CB -0.188 37.612 38.000 -0.333 0.000 1.096 61 I HN 0.633 nan 8.210 nan 0.000 0.443 62 T N -1.117 113.403 114.554 -0.058 0.000 3.007 62 T HA -0.178 4.171 4.350 -0.001 0.000 0.270 62 T C 1.277 175.978 174.700 0.001 0.000 1.107 62 T CA 1.085 63.175 62.100 -0.016 0.000 1.118 62 T CB -0.437 68.437 68.868 0.010 0.000 0.889 62 T HN 0.673 nan 8.240 nan 0.000 0.506 63 Q N 0.372 120.177 119.800 0.009 0.000 2.165 63 Q HA 0.500 4.840 4.340 -0.001 0.000 0.245 63 Q C -0.766 175.237 176.000 0.005 0.000 0.841 63 Q CA -0.465 55.346 55.803 0.014 0.000 1.078 63 Q CB 0.556 29.313 28.738 0.032 0.000 1.169 63 Q HN 0.296 nan 8.270 nan 0.000 0.475 64 V N 2.105 122.014 119.914 -0.009 0.000 2.435 64 V HA 0.216 4.336 4.120 -0.001 0.000 0.290 64 V C -0.294 175.782 176.094 -0.029 0.000 1.030 64 V CA -0.882 61.410 62.300 -0.013 0.000 0.881 64 V CB 1.566 33.383 31.823 -0.010 0.000 0.983 64 V HN 0.379 nan 8.190 nan 0.000 0.445 65 N N 3.657 122.339 118.700 -0.030 0.000 2.420 65 N HA 0.036 4.776 4.740 -0.001 0.000 0.262 65 N C 1.443 176.919 175.510 -0.057 0.000 1.144 65 N CA -0.123 52.905 53.050 -0.036 0.000 0.952 65 N CB 0.838 39.307 38.487 -0.029 0.000 1.081 65 N HN 0.777 nan 8.380 nan 0.000 0.480 66 E N 3.512 123.677 120.200 -0.058 0.000 2.393 66 E HA -0.249 4.100 4.350 -0.001 0.000 0.201 66 E C 0.062 176.619 176.600 -0.071 0.000 1.025 66 E CA 1.336 57.693 56.400 -0.072 0.000 0.856 66 E CB -0.117 29.549 29.700 -0.056 0.000 0.771 66 E HN 0.639 nan 8.360 nan 0.000 0.526 67 K N 0.472 120.838 120.400 -0.057 0.000 2.444 67 K HA 0.074 4.393 4.320 -0.001 0.000 0.193 67 K C 1.326 177.890 176.600 -0.061 0.000 1.024 67 K CA 0.885 57.141 56.287 -0.051 0.000 1.077 67 K CB 0.336 32.814 32.500 -0.036 0.000 0.833 67 K HN 0.147 nan 8.250 nan 0.000 0.517 68 T N 0.646 115.152 114.554 -0.081 0.000 3.051 68 T HA 0.156 4.506 4.350 -0.001 0.000 0.255 68 T C 0.940 175.554 174.700 -0.144 0.000 1.085 68 T CA -0.012 62.037 62.100 -0.086 0.000 1.109 68 T CB 0.098 68.925 68.868 -0.070 0.000 0.921 68 T HN 0.049 nan 8.240 nan 0.000 0.488 69 I N 3.367 123.806 120.570 -0.218 0.000 2.668 69 I HA 0.094 4.263 4.170 -0.001 0.000 0.285 69 I C -2.180 173.827 176.117 -0.182 0.000 1.168 69 I CA -1.936 59.148 61.300 -0.360 0.000 1.424 69 I CB 0.296 38.056 38.000 -0.401 0.000 1.377 69 I HN -0.038 nan 8.210 nan 0.000 0.560 70 P HA -0.020 nan 4.420 nan 0.000 0.268 70 P C -0.730 176.635 177.300 0.109 0.000 1.208 70 P CA -0.111 62.970 63.100 -0.032 0.000 0.777 70 P CB 0.366 32.049 31.700 -0.030 0.000 0.875 71 D N 2.088 122.528 120.400 0.066 0.000 2.423 71 D HA 0.073 4.712 4.640 -0.001 0.000 0.238 71 D C 0.352 176.736 176.300 0.140 0.000 1.142 71 D CA 1.088 55.111 54.000 0.038 0.000 0.884 71 D CB 0.153 40.951 40.800 -0.003 0.000 1.199 71 D HN 0.578 nan 8.370 nan 0.000 0.438 72 H N -1.312 117.760 119.070 0.004 0.000 3.068 72 H HA 0.228 4.784 4.556 -0.001 0.000 0.342 72 H C -0.652 174.712 175.328 0.060 0.000 1.284 72 H CA -0.634 55.434 56.048 0.034 0.000 1.181 72 H CB 1.094 30.873 29.762 0.029 0.000 1.898 72 H HN 0.186 nan 8.280 nan 0.000 0.540 73 D N 0.974 121.474 120.400 0.165 0.000 2.277 73 D HA 0.211 4.851 4.640 -0.001 0.000 0.209 73 D C 0.529 176.926 176.300 0.161 0.000 0.970 73 D CA 0.858 54.926 54.000 0.113 0.000 0.874 73 D CB 1.440 42.310 40.800 0.116 0.000 0.982 73 D HN 0.371 nan 8.370 nan 0.000 0.504 74 I N 1.456 122.184 120.570 0.262 0.000 2.498 74 I HA 0.266 4.435 4.170 -0.001 0.000 0.290 74 I C -0.781 175.528 176.117 0.319 0.000 1.032 74 I CA -0.748 60.698 61.300 0.243 0.000 1.073 74 I CB 3.112 41.227 38.000 0.192 0.000 1.251 74 I HN -0.194 nan 8.210 nan 0.000 0.426 75 L N 6.205 127.573 121.223 0.242 0.000 2.296 75 L HA 0.629 4.968 4.340 -0.001 0.000 0.286 75 L C -1.076 175.838 176.870 0.073 0.000 1.023 75 L CA -0.125 54.811 54.840 0.161 0.000 0.812 75 L CB 1.052 43.206 42.059 0.158 0.000 1.223 75 L HN 0.693 nan 8.230 nan 0.000 0.421 76 C N 4.539 123.825 119.300 -0.023 0.000 2.411 76 C HA 0.943 5.403 4.460 -0.001 0.000 0.330 76 C C 0.097 174.822 174.990 -0.441 0.000 1.224 76 C CA -0.483 58.339 59.018 -0.327 0.000 1.770 76 C CB 0.871 28.356 27.740 -0.424 0.000 2.297 76 C HN 0.929 nan 8.230 nan 0.000 0.507 77 A N 1.624 124.067 122.820 -0.629 0.000 2.500 77 A HA 0.686 5.005 4.320 -0.001 0.000 0.291 77 A C -0.425 177.036 177.584 -0.204 0.000 1.048 77 A CA -0.091 51.806 52.037 -0.233 0.000 0.791 77 A CB 0.530 19.646 19.000 0.193 0.000 1.309 77 A HN 1.225 nan 8.150 nan 0.000 0.397 78 G N 2.499 111.261 108.800 -0.063 0.000 3.005 78 G HA2 0.559 4.519 3.960 -0.001 0.000 0.342 78 G HA3 0.559 4.519 3.960 -0.001 0.000 0.342 78 G C -0.082 174.702 174.900 -0.193 0.000 1.101 78 G CA -0.491 44.588 45.100 -0.034 0.000 1.225 78 G HN 0.946 nan 8.290 nan 0.000 0.462 79 F N 1.687 121.437 119.950 -0.333 0.000 2.403 79 F HA 0.606 5.133 4.527 -0.001 0.000 0.320 79 F C -2.139 173.446 175.800 -0.360 0.000 1.176 79 F CA -3.362 54.272 58.000 -0.610 0.000 1.206 79 F CB -0.525 38.077 39.000 -0.663 0.000 1.235 79 F HN 0.095 nan 8.300 nan 0.000 0.565 80 P HA -0.023 nan 4.420 nan 0.000 0.262 80 P C 0.360 177.744 177.300 0.140 0.000 1.182 80 P CA -0.072 63.040 63.100 0.020 0.000 0.761 80 P CB 0.427 32.145 31.700 0.031 0.000 0.795 81 C N 1.850 121.214 119.300 0.106 0.000 2.735 81 C HA 0.065 4.524 4.460 -0.001 0.000 0.271 81 C C 1.969 177.054 174.990 0.159 0.000 1.281 81 C CA 0.138 59.255 59.018 0.165 0.000 1.719 81 C CB -1.243 26.534 27.740 0.061 0.000 2.024 81 C HN 0.456 nan 8.230 nan 0.000 0.566 82 Q N 2.915 122.769 119.800 0.090 0.000 2.156 82 Q HA -0.091 4.249 4.340 -0.001 0.000 0.211 82 Q C 2.133 178.074 176.000 -0.098 0.000 0.995 82 Q CA 2.461 58.269 55.803 0.008 0.000 0.877 82 Q CB -0.620 28.110 28.738 -0.015 0.000 0.920 82 Q HN 0.825 nan 8.270 nan 0.000 0.416 83 A N -1.557 121.147 122.820 -0.194 0.000 2.310 83 A HA 0.222 4.542 4.320 -0.001 0.000 0.230 83 A C 0.374 177.270 177.584 -1.146 0.000 1.294 83 A CA 0.178 51.880 52.037 -0.559 0.000 0.898 83 A CB -0.248 18.402 19.000 -0.583 0.000 0.917 83 A HN 0.358 nan 8.150 nan 0.000 0.491 84 F N -2.307 117.553 119.950 -0.151 0.000 2.839 84 F HA 0.226 4.753 4.527 -0.001 0.000 0.355 84 F C 1.225 176.952 175.800 -0.121 0.000 0.904 84 F CA -0.057 57.807 58.000 -0.228 0.000 1.098 84 F CB -0.308 38.672 39.000 -0.033 0.000 0.982 84 F HN 0.075 nan 8.300 nan 0.000 0.600 85 S N 1.919 117.661 115.700 0.071 0.000 2.560 85 S HA 0.019 4.489 4.470 -0.001 0.000 0.276 85 S C 1.248 175.865 174.600 0.029 0.000 1.350 85 S CA -0.239 57.993 58.200 0.053 0.000 1.024 85 S CB 0.323 63.549 63.200 0.044 0.000 0.864 85 S HN 0.357 nan 8.310 nan 0.000 0.536 86 I N 3.082 123.675 120.570 0.038 0.000 3.684 86 I HA 0.037 4.207 4.170 -0.001 0.000 0.304 86 I C 1.484 177.616 176.117 0.026 0.000 1.278 86 I CA 0.581 61.901 61.300 0.034 0.000 1.272 86 I CB -0.414 37.608 38.000 0.037 0.000 1.029 86 I HN 0.602 nan 8.210 nan 0.000 0.458 87 S N -0.113 115.601 115.700 0.024 0.000 2.503 87 S HA 0.228 4.698 4.470 -0.001 0.000 0.215 87 S C 1.021 175.628 174.600 0.011 0.000 1.003 87 S CA 0.368 58.582 58.200 0.024 0.000 0.910 87 S CB 0.193 63.415 63.200 0.036 0.000 0.790 87 S HN 0.618 nan 8.310 nan 0.000 0.514 88 G N 0.604 109.402 108.800 -0.003 0.000 2.782 88 G HA2 0.335 4.294 3.960 -0.001 0.000 0.201 88 G HA3 0.335 4.294 3.960 -0.001 0.000 0.201 88 G C 0.185 175.069 174.900 -0.027 0.000 1.374 88 G CA -0.359 44.727 45.100 -0.023 0.000 1.039 88 G HN 0.217 nan 8.290 nan 0.000 0.576 89 K N -0.044 120.329 120.400 -0.045 0.000 2.393 89 K HA 0.099 4.419 4.320 -0.001 0.000 0.193 89 K C 0.060 176.634 176.600 -0.042 0.000 1.026 89 K CA 0.138 56.402 56.287 -0.038 0.000 1.064 89 K CB 0.234 32.710 32.500 -0.040 0.000 0.833 89 K HN 0.492 nan 8.250 nan 0.000 0.521 90 Q N 0.200 119.953 119.800 -0.078 0.000 2.459 90 Q HA -0.239 4.101 4.340 -0.001 0.000 0.322 90 Q C 0.053 176.016 176.000 -0.062 0.000 1.427 90 Q CA 0.495 56.245 55.803 -0.088 0.000 0.861 90 Q CB -1.245 27.521 28.738 0.047 0.000 1.137 90 Q HN 0.251 nan 8.270 nan 0.000 0.394 91 K N -0.169 120.132 120.400 -0.165 0.000 2.356 91 K HA 0.086 4.406 4.320 -0.001 0.000 0.195 91 K C 1.393 177.890 176.600 -0.172 0.000 1.037 91 K CA 0.590 56.808 56.287 -0.115 0.000 1.014 91 K CB 0.292 32.734 32.500 -0.096 0.000 0.815 91 K HN 0.581 nan 8.250 nan 0.000 0.507 92 G N 1.760 110.262 108.800 -0.497 0.000 2.614 92 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.303 92 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.303 92 G C 0.572 175.290 174.900 -0.305 0.000 1.270 92 G CA 0.519 45.209 45.100 -0.683 0.000 0.988 92 G HN 0.185 nan 8.290 nan 0.000 0.551 93 F N 1.918 121.942 119.950 0.122 0.000 2.373 93 F HA 0.071 4.597 4.527 -0.001 0.000 0.300 93 F C 2.705 178.568 175.800 0.105 0.000 1.080 93 F CA 1.985 60.098 58.000 0.189 0.000 1.417 93 F CB -0.438 38.715 39.000 0.256 0.000 1.070 93 F HN 0.552 nan 8.300 nan 0.000 0.546 94 E N -0.973 119.346 120.200 0.199 0.000 2.371 94 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 94 E C 0.646 177.286 176.600 0.068 0.000 1.012 94 E CA 0.211 56.682 56.400 0.117 0.000 0.860 94 E CB -0.008 29.737 29.700 0.075 0.000 0.811 94 E HN 0.196 nan 8.360 nan 0.000 0.502 95 D N 0.470 120.889 120.400 0.032 0.000 2.308 95 D HA -0.010 4.630 4.640 -0.001 0.000 0.251 95 D C 1.049 177.380 176.300 0.051 0.000 1.127 95 D CA 0.023 54.024 54.000 0.001 0.000 0.876 95 D CB 1.293 42.039 40.800 -0.090 0.000 1.176 95 D HN 0.033 nan 8.370 nan 0.000 0.446 96 S N 3.781 119.512 115.700 0.051 0.000 2.462 96 S HA -0.209 4.261 4.470 -0.001 0.000 0.243 96 S C 1.366 176.020 174.600 0.090 0.000 1.003 96 S CA 0.937 59.183 58.200 0.075 0.000 0.970 96 S CB 0.025 63.267 63.200 0.070 0.000 0.762 96 S HN 0.523 nan 8.310 nan 0.000 0.510 97 R N 0.313 120.856 120.500 0.072 0.000 2.335 97 R HA 0.323 4.662 4.340 -0.001 0.000 0.210 97 R C 1.956 178.320 176.300 0.107 0.000 0.892 97 R CA 0.551 56.700 56.100 0.082 0.000 1.048 97 R CB -0.151 30.188 30.300 0.066 0.000 1.067 97 R HN 0.424 nan 8.270 nan 0.000 0.524 98 G N 0.364 109.223 108.800 0.099 0.000 3.314 98 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.238 98 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.238 98 G C 0.794 175.939 174.900 0.409 0.000 1.184 98 G CA 0.435 45.647 45.100 0.187 0.000 0.806 98 G HN 0.345 nan 8.290 nan 0.000 0.536 99 T N -2.545 112.202 114.554 0.322 0.000 3.040 99 T HA 0.188 4.538 4.350 -0.001 0.000 0.266 99 T C 1.963 176.817 174.700 0.256 0.000 1.005 99 T CA -0.280 62.058 62.100 0.396 0.000 0.906 99 T CB 0.045 69.101 68.868 0.312 0.000 1.082 99 T HN -0.035 nan 8.240 nan 0.000 0.531 100 L N 0.790 122.094 121.223 0.136 0.000 2.189 100 L HA -0.003 4.337 4.340 -0.001 0.000 0.214 100 L C 2.094 178.921 176.870 -0.071 0.000 1.097 100 L CA 1.509 56.379 54.840 0.050 0.000 0.764 100 L CB -1.683 40.386 42.059 0.017 0.000 0.900 100 L HN 0.355 nan 8.230 nan 0.000 0.436 101 F N 0.913 120.622 119.950 -0.401 0.000 2.115 101 F HA -0.285 4.242 4.527 -0.001 0.000 0.300 101 F C 2.185 177.693 175.800 -0.486 0.000 1.092 101 F CA 1.463 59.069 58.000 -0.655 0.000 1.245 101 F CB -0.679 37.861 39.000 -0.767 0.000 0.995 101 F HN -0.008 nan 8.300 nan 0.000 0.481 102 F N 0.621 120.322 119.950 -0.415 0.000 2.641 102 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 102 F C 2.240 177.846 175.800 -0.322 0.000 1.146 102 F CA 1.141 58.864 58.000 -0.462 0.000 1.464 102 F CB -0.698 38.161 39.000 -0.236 0.000 1.101 102 F HN 0.084 nan 8.300 nan 0.000 0.585 103 D N -0.157 120.165 120.400 -0.129 0.000 2.249 103 D HA -0.023 4.617 4.640 -0.001 0.000 0.205 103 D C 2.237 178.455 176.300 -0.135 0.000 0.962 103 D CA 0.889 54.840 54.000 -0.082 0.000 0.860 103 D CB 0.092 40.879 40.800 -0.021 0.000 0.955 103 D HN 0.275 nan 8.370 nan 0.000 0.505 104 I N 1.819 122.262 120.570 -0.212 0.000 2.286 104 I HA -0.171 3.999 4.170 -0.001 0.000 0.245 104 I C 2.586 178.553 176.117 -0.250 0.000 1.104 104 I CA 0.714 61.903 61.300 -0.185 0.000 1.397 104 I CB -0.251 37.657 38.000 -0.154 0.000 1.072 104 I HN -0.128 nan 8.210 nan 0.000 0.417 105 A N 0.296 122.852 122.820 -0.440 0.000 1.978 105 A HA -0.241 4.079 4.320 -0.001 0.000 0.220 105 A C 2.476 179.959 177.584 -0.167 0.000 1.170 105 A CA 1.741 53.562 52.037 -0.360 0.000 0.636 105 A CB -0.627 18.075 19.000 -0.495 0.000 0.810 105 A HN 0.346 nan 8.150 nan 0.000 0.448 106 R N -0.391 120.029 120.500 -0.134 0.000 2.062 106 R HA -0.024 4.316 4.340 -0.001 0.000 0.231 106 R C 1.997 178.260 176.300 -0.062 0.000 1.136 106 R CA 1.616 57.672 56.100 -0.074 0.000 0.948 106 R CB -0.361 29.902 30.300 -0.062 0.000 0.845 106 R HN 0.554 nan 8.270 nan 0.000 0.430 107 I N 0.417 120.945 120.570 -0.070 0.000 2.208 107 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 107 I C 2.215 178.324 176.117 -0.014 0.000 1.097 107 I CA 1.017 62.291 61.300 -0.043 0.000 1.363 107 I CB -0.165 37.807 38.000 -0.047 0.000 1.051 107 I HN 0.059 nan 8.210 nan 0.000 0.413 108 V N 0.801 120.693 119.914 -0.037 0.000 2.427 108 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 108 V C 2.625 178.733 176.094 0.023 0.000 1.051 108 V CA 1.736 64.024 62.300 -0.019 0.000 1.048 108 V CB -0.802 30.953 31.823 -0.113 0.000 0.666 108 V HN 0.428 nan 8.190 nan 0.000 0.456 109 R N -0.314 120.188 120.500 0.004 0.000 2.120 109 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 109 R C 2.244 178.554 176.300 0.017 0.000 1.123 109 R CA 1.452 57.567 56.100 0.025 0.000 0.975 109 R CB -0.013 30.289 30.300 0.004 0.000 0.866 109 R HN 0.460 nan 8.270 nan 0.000 0.446 110 E N 0.062 120.261 120.200 -0.000 0.000 2.102 110 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 110 E C 1.675 178.266 176.600 -0.016 0.000 0.971 110 E CA 0.777 57.171 56.400 -0.009 0.000 0.821 110 E CB 0.289 29.977 29.700 -0.019 0.000 0.777 110 E HN 0.155 nan 8.360 nan 0.000 0.460 111 K N 0.566 120.954 120.400 -0.020 0.000 2.314 111 K HA 0.042 4.362 4.320 -0.001 0.000 0.198 111 K C 0.254 176.802 176.600 -0.087 0.000 1.045 111 K CA 0.025 56.270 56.287 -0.070 0.000 0.988 111 K CB 0.269 32.715 32.500 -0.091 0.000 0.783 111 K HN -0.108 nan 8.250 nan 0.000 0.484 112 K N 1.744 122.143 120.400 -0.002 0.000 4.040 112 K HA -0.137 4.182 4.320 -0.001 0.000 0.279 112 K C -2.362 174.258 176.600 0.034 0.000 0.890 112 K CA 0.357 56.688 56.287 0.073 0.000 0.782 112 K CB -1.625 30.901 32.500 0.043 0.000 1.613 112 K HN 0.320 nan 8.250 nan 0.000 0.440 113 P HA 0.089 nan 4.420 nan 0.000 0.275 113 P C 0.729 178.103 177.300 0.123 0.000 1.266 113 P CA -0.324 62.775 63.100 -0.002 0.000 0.793 113 P CB 0.772 32.481 31.700 0.015 0.000 1.074 114 K N -0.610 119.844 120.400 0.090 0.000 2.076 114 K HA 0.083 4.402 4.320 -0.001 0.000 0.204 114 K C 0.411 177.097 176.600 0.142 0.000 1.051 114 K CA 1.017 57.368 56.287 0.107 0.000 0.949 114 K CB -0.062 32.494 32.500 0.092 0.000 0.726 114 K HN 0.255 nan 8.250 nan 0.000 0.443 115 V N 1.167 121.136 119.914 0.093 0.000 2.823 115 V HA 0.321 4.440 4.120 -0.001 0.000 0.312 115 V C -0.674 175.430 176.094 0.016 0.000 1.072 115 V CA -1.026 61.248 62.300 -0.043 0.000 0.937 115 V CB 2.268 33.977 31.823 -0.190 0.000 1.013 115 V HN -0.227 nan 8.190 nan 0.000 0.430 116 V N 4.241 124.125 119.914 -0.051 0.000 2.483 116 V HA 0.495 4.615 4.120 -0.001 0.000 0.297 116 V C -1.186 174.938 176.094 0.051 0.000 1.027 116 V CA -0.393 61.908 62.300 0.001 0.000 0.855 116 V CB 1.702 33.475 31.823 -0.083 0.000 0.995 116 V HN 0.701 nan 8.190 nan 0.000 0.424 117 F N 6.911 126.824 119.950 -0.061 0.000 2.434 117 F HA 0.738 5.265 4.527 -0.001 0.000 0.355 117 F C -0.463 175.354 175.800 0.028 0.000 1.115 117 F CA -1.561 56.430 58.000 -0.015 0.000 1.010 117 F CB 1.419 40.428 39.000 0.016 0.000 1.234 117 F HN 0.388 nan 8.300 nan 0.000 0.439 118 M N 4.577 124.410 119.600 0.390 0.000 2.602 118 M HA 0.443 4.923 4.480 -0.001 0.000 0.312 118 M C -0.723 175.660 176.300 0.138 0.000 1.181 118 M CA -0.749 54.642 55.300 0.152 0.000 0.910 118 M CB 2.888 35.590 32.600 0.171 0.000 1.723 118 M HN 0.435 nan 8.290 nan 0.000 0.459 119 E N 2.355 122.513 120.200 -0.070 0.000 2.293 119 E HA 0.516 4.865 4.350 -0.001 0.000 0.270 119 E C -2.100 174.151 176.600 -0.581 0.000 0.879 119 E CA -0.323 55.952 56.400 -0.208 0.000 0.756 119 E CB 2.461 32.173 29.700 0.021 0.000 1.208 119 E HN 0.814 nan 8.360 nan 0.000 0.428 120 N N 1.446 119.759 118.700 -0.645 0.000 3.106 120 N HA 0.249 4.989 4.740 -0.001 0.000 0.253 120 N C -0.621 174.618 175.510 -0.452 0.000 1.506 120 N CA -0.080 52.551 53.050 -0.699 0.000 0.876 120 N CB 1.726 39.512 38.487 -1.168 0.000 1.452 120 N HN 0.327 nan 8.380 nan 0.000 0.542 121 V N 0.088 119.829 119.914 -0.289 0.000 3.385 121 V HA 0.310 4.429 4.120 -0.001 0.000 0.301 121 V C 1.777 177.826 176.094 -0.075 0.000 1.082 121 V CA 0.007 62.222 62.300 -0.142 0.000 1.085 121 V CB 0.635 32.431 31.823 -0.045 0.000 1.152 121 V HN 0.875 nan 8.190 nan 0.000 0.465 122 K N 0.906 121.282 120.400 -0.039 0.000 2.002 122 K HA -0.234 4.086 4.320 -0.001 0.000 0.209 122 K C 1.988 178.621 176.600 0.055 0.000 1.048 122 K CA 2.320 58.605 56.287 -0.005 0.000 0.930 122 K CB -0.429 32.067 32.500 -0.006 0.000 0.714 122 K HN 0.921 nan 8.250 nan 0.000 0.438 123 N N -0.235 118.509 118.700 0.073 0.000 2.334 123 N HA -0.209 4.531 4.740 -0.001 0.000 0.187 123 N C 1.535 177.135 175.510 0.151 0.000 1.016 123 N CA 0.930 54.041 53.050 0.102 0.000 0.879 123 N CB -0.228 38.318 38.487 0.097 0.000 0.965 123 N HN 0.246 nan 8.380 nan 0.000 0.438 124 F N 0.562 120.506 119.950 -0.010 0.000 2.250 124 F HA -0.045 4.482 4.527 -0.001 0.000 0.301 124 F C 2.047 177.829 175.800 -0.029 0.000 1.077 124 F CA 1.152 59.115 58.000 -0.061 0.000 1.348 124 F CB -0.261 38.598 39.000 -0.235 0.000 1.040 124 F HN 0.124 nan 8.300 nan 0.000 0.509 125 A N -1.669 121.243 122.820 0.153 0.000 2.067 125 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 125 A C 2.199 179.792 177.584 0.015 0.000 1.156 125 A CA 1.471 53.561 52.037 0.088 0.000 0.683 125 A CB -0.708 18.348 19.000 0.093 0.000 0.808 125 A HN 0.404 nan 8.150 nan 0.000 0.455 126 S N -1.735 113.978 115.700 0.020 0.000 2.539 126 S HA 0.056 4.526 4.470 -0.001 0.000 0.226 126 S C 0.805 175.407 174.600 0.003 0.000 1.054 126 S CA -0.330 57.877 58.200 0.011 0.000 0.910 126 S CB -0.501 62.715 63.200 0.027 0.000 0.818 126 S HN 0.673 nan 8.310 nan 0.000 0.490 127 H N 2.225 121.249 119.070 -0.077 0.000 3.177 127 H HA -0.064 4.491 4.556 -0.001 0.000 0.313 127 H C 0.112 175.387 175.328 -0.089 0.000 0.983 127 H CA 1.995 58.000 56.048 -0.073 0.000 1.358 127 H CB 0.074 29.803 29.762 -0.055 0.000 1.294 127 H HN 0.400 nan 8.280 nan 0.000 0.587 128 D N 3.034 123.017 120.400 -0.696 0.000 2.837 128 D HA -0.251 4.389 4.640 -0.001 0.000 0.230 128 D C -0.178 175.986 176.300 -0.227 0.000 1.152 128 D CA 1.576 55.262 54.000 -0.524 0.000 0.736 128 D CB -1.603 38.841 40.800 -0.594 0.000 1.084 128 D HN 0.907 nan 8.370 nan 0.000 0.429 129 N N -1.698 116.909 118.700 -0.155 0.000 2.754 129 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 129 N C 0.948 176.418 175.510 -0.067 0.000 1.093 129 N CA 1.850 54.850 53.050 -0.083 0.000 0.699 129 N CB -1.265 37.183 38.487 -0.065 0.000 1.016 129 N HN 0.790 nan 8.380 nan 0.000 0.552 130 G N -1.480 107.271 108.800 -0.081 0.000 2.162 130 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.260 130 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.260 130 G C 0.919 175.781 174.900 -0.064 0.000 0.976 130 G CA 0.511 45.572 45.100 -0.064 0.000 0.655 130 G HN 0.531 nan 8.290 nan 0.000 0.533 131 N N 0.041 118.700 118.700 -0.068 0.000 2.171 131 N HA -0.089 4.651 4.740 -0.001 0.000 0.184 131 N C 2.280 177.793 175.510 0.005 0.000 1.021 131 N CA 1.799 54.837 53.050 -0.021 0.000 0.854 131 N CB -0.257 38.228 38.487 -0.002 0.000 0.994 131 N HN 0.465 nan 8.380 nan 0.000 0.426 132 T N 2.205 116.736 114.554 -0.038 0.000 2.699 132 T HA -0.161 4.189 4.350 -0.001 0.000 0.268 132 T C 1.952 176.532 174.700 -0.200 0.000 1.036 132 T CA 0.814 62.880 62.100 -0.056 0.000 1.147 132 T CB -0.334 68.412 68.868 -0.203 0.000 0.862 132 T HN 0.093 nan 8.240 nan 0.000 0.446 133 L N 1.245 122.298 121.223 -0.283 0.000 2.056 133 L HA 0.033 4.373 4.340 -0.001 0.000 0.207 133 L C 2.340 179.151 176.870 -0.098 0.000 1.078 133 L CA 1.782 56.513 54.840 -0.182 0.000 0.749 133 L CB -0.684 41.333 42.059 -0.069 0.000 0.901 133 L HN 0.191 nan 8.230 nan 0.000 0.433 134 E N -0.952 119.210 120.200 -0.064 0.000 2.265 134 E HA -0.154 4.196 4.350 -0.001 0.000 0.196 134 E C 2.154 178.721 176.600 -0.054 0.000 0.996 134 E CA 1.055 57.420 56.400 -0.058 0.000 0.832 134 E CB 0.087 29.774 29.700 -0.021 0.000 0.756 134 E HN 0.415 nan 8.360 nan 0.000 0.491 135 V N 0.256 120.171 119.914 0.001 0.000 2.427 135 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 135 V C 2.286 178.351 176.094 -0.047 0.000 1.051 135 V CA 0.978 63.301 62.300 0.038 0.000 1.048 135 V CB -0.012 31.899 31.823 0.148 0.000 0.666 135 V HN 0.122 nan 8.190 nan 0.000 0.456 136 V N 0.170 119.973 119.914 -0.186 0.000 2.307 136 V HA -0.276 3.844 4.120 -0.001 0.000 0.245 136 V C 2.408 178.245 176.094 -0.429 0.000 1.045 136 V CA 2.425 64.499 62.300 -0.377 0.000 1.024 136 V CB -0.607 30.940 31.823 -0.460 0.000 0.651 136 V HN 0.609 nan 8.190 nan 0.000 0.449 137 K N 0.369 120.390 120.400 -0.633 0.000 2.032 137 K HA -0.243 4.076 4.320 -0.001 0.000 0.209 137 K C 1.941 178.362 176.600 -0.298 0.000 1.048 137 K CA 2.148 57.953 56.287 -0.803 0.000 0.927 137 K CB -0.254 31.891 32.500 -0.591 0.000 0.712 137 K HN 0.412 nan 8.250 nan 0.000 0.441 138 N N 0.119 118.729 118.700 -0.150 0.000 2.223 138 N HA -0.097 4.642 4.740 -0.001 0.000 0.185 138 N C 1.594 177.109 175.510 0.009 0.000 1.016 138 N CA 1.647 54.673 53.050 -0.040 0.000 0.863 138 N CB -0.542 37.938 38.487 -0.011 0.000 0.983 138 N HN 0.282 nan 8.380 nan 0.000 0.429 139 T N 1.410 115.982 114.554 0.031 0.000 2.770 139 T HA 0.002 4.352 4.350 -0.001 0.000 0.263 139 T C 1.886 176.641 174.700 0.092 0.000 1.039 139 T CA 0.810 62.970 62.100 0.101 0.000 1.142 139 T CB -0.041 68.954 68.868 0.210 0.000 0.868 139 T HN 0.088 nan 8.240 nan 0.000 0.435 140 M N 1.711 121.354 119.600 0.072 0.000 2.149 140 M HA -0.047 4.433 4.480 -0.001 0.000 0.261 140 M C 1.911 178.325 176.300 0.189 0.000 1.064 140 M CA 1.210 56.575 55.300 0.108 0.000 1.102 140 M CB -1.548 31.121 32.600 0.115 0.000 1.369 140 M HN 0.352 nan 8.290 nan 0.000 0.408 141 N N -0.099 118.672 118.700 0.118 0.000 2.106 141 N HA -0.179 4.560 4.740 -0.001 0.000 0.188 141 N C 1.754 177.334 175.510 0.117 0.000 1.029 141 N CA 0.985 54.108 53.050 0.123 0.000 0.848 141 N CB -0.061 38.468 38.487 0.072 0.000 1.007 141 N HN 0.435 nan 8.380 nan 0.000 0.423 142 E N 1.082 121.338 120.200 0.094 0.000 2.118 142 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 142 E C 1.587 178.250 176.600 0.104 0.000 0.992 142 E CA 0.762 57.211 56.400 0.081 0.000 0.804 142 E CB 0.015 29.755 29.700 0.067 0.000 0.741 142 E HN 0.352 nan 8.360 nan 0.000 0.458 143 L N 0.493 121.808 121.223 0.154 0.000 2.622 143 L HA -0.073 4.267 4.340 -0.001 0.000 0.233 143 L C 0.257 177.281 176.870 0.256 0.000 1.156 143 L CA 0.309 55.277 54.840 0.213 0.000 0.866 143 L CB -0.008 42.197 42.059 0.245 0.000 0.980 143 L HN 0.169 nan 8.230 nan 0.000 0.448 144 D N -1.175 119.333 120.400 0.180 0.000 2.798 144 D HA -0.216 4.424 4.640 -0.001 0.000 0.237 144 D C -0.998 175.247 176.300 -0.092 0.000 1.092 144 D CA 0.581 54.607 54.000 0.043 0.000 0.727 144 D CB -1.189 39.590 40.800 -0.035 0.000 1.087 144 D HN 0.180 nan 8.370 nan 0.000 0.437 145 Y N -0.455 119.896 120.300 0.084 0.000 2.576 145 Y HA 0.553 5.102 4.550 -0.001 0.000 0.346 145 Y C 0.967 176.945 175.900 0.130 0.000 1.018 145 Y CA -0.339 57.830 58.100 0.115 0.000 1.050 145 Y CB 1.682 40.217 38.460 0.125 0.000 1.280 145 Y HN 0.022 nan 8.280 nan 0.000 0.474 146 S N 0.979 116.852 115.700 0.288 0.000 2.707 146 S HA 0.711 5.181 4.470 -0.001 0.000 0.276 146 S C -1.215 173.535 174.600 0.250 0.000 1.179 146 S CA -0.489 57.831 58.200 0.200 0.000 0.992 146 S CB 1.432 64.728 63.200 0.160 0.000 1.030 146 S HN 0.499 nan 8.310 nan 0.000 0.554 147 F N 1.084 120.967 119.950 -0.111 0.000 2.585 147 F HA 0.444 4.971 4.527 -0.001 0.000 0.319 147 F C -1.015 174.642 175.800 -0.239 0.000 1.165 147 F CA -0.481 57.468 58.000 -0.085 0.000 0.949 147 F CB 1.465 40.472 39.000 0.012 0.000 1.218 147 F HN 0.715 nan 8.300 nan 0.000 0.453 148 H N 4.948 123.711 119.070 -0.512 0.000 2.589 148 H HA 0.810 5.365 4.556 -0.001 0.000 0.335 148 H C -1.044 174.058 175.328 -0.378 0.000 1.019 148 H CA -0.824 55.069 56.048 -0.259 0.000 1.213 148 H CB 1.743 31.479 29.762 -0.042 0.000 1.472 148 H HN 0.768 nan 8.280 nan 0.000 0.508 149 A N 3.290 126.059 122.820 -0.085 0.000 2.455 149 A HA 0.622 4.942 4.320 -0.001 0.000 0.300 149 A C -0.748 176.802 177.584 -0.057 0.000 1.040 149 A CA -0.718 51.281 52.037 -0.063 0.000 0.697 149 A CB 2.246 21.181 19.000 -0.109 0.000 1.265 149 A HN 0.655 nan 8.150 nan 0.000 0.407 150 K N 1.146 121.425 120.400 -0.202 0.000 2.556 150 K HA 0.621 4.941 4.320 -0.001 0.000 0.274 150 K C -1.794 174.695 176.600 -0.185 0.000 0.966 150 K CA -0.573 55.498 56.287 -0.359 0.000 0.865 150 K CB 2.426 34.331 32.500 -0.991 0.000 1.444 150 K HN 0.486 nan 8.250 nan 0.000 0.433 151 V N 4.309 124.149 119.914 -0.123 0.000 2.394 151 V HA 0.464 4.583 4.120 -0.001 0.000 0.282 151 V C -0.409 175.687 176.094 0.002 0.000 1.031 151 V CA -0.659 61.611 62.300 -0.050 0.000 0.881 151 V CB 1.052 32.855 31.823 -0.034 0.000 0.982 151 V HN 0.534 nan 8.190 nan 0.000 0.451 152 L N 4.185 125.471 121.223 0.106 0.000 2.381 152 L HA 0.603 4.943 4.340 -0.001 0.000 0.268 152 L C -0.403 176.576 176.870 0.182 0.000 0.997 152 L CA -0.641 54.309 54.840 0.183 0.000 0.818 152 L CB 2.255 44.446 42.059 0.222 0.000 1.310 152 L HN 0.518 nan 8.230 nan 0.000 0.416 153 N N 0.954 119.755 118.700 0.168 0.000 2.421 153 N HA 0.361 5.101 4.740 -0.001 0.000 0.285 153 N C 0.484 176.087 175.510 0.154 0.000 1.027 153 N CA -0.093 53.023 53.050 0.110 0.000 0.918 153 N CB 2.242 40.754 38.487 0.042 0.000 1.152 153 N HN 0.753 nan 8.380 nan 0.000 0.485 154 A N 3.355 126.247 122.820 0.120 0.000 2.019 154 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 154 A C 1.856 179.456 177.584 0.027 0.000 1.164 154 A CA 1.351 53.458 52.037 0.115 0.000 0.644 154 A CB -0.622 18.422 19.000 0.072 0.000 0.805 154 A HN 0.744 nan 8.150 nan 0.000 0.449 155 L N -2.675 118.530 121.223 -0.029 0.000 2.456 155 L HA 0.019 4.359 4.340 -0.001 0.000 0.224 155 L C 0.700 177.445 176.870 -0.208 0.000 1.148 155 L CA 1.903 56.682 54.840 -0.101 0.000 0.825 155 L CB -0.543 41.471 42.059 -0.075 0.000 0.937 155 L HN 0.071 nan 8.230 nan 0.000 0.450 156 D N -1.210 119.026 120.400 -0.274 0.000 2.350 156 D HA 0.022 4.662 4.640 -0.001 0.000 0.213 156 D C 0.452 176.029 176.300 -1.205 0.000 1.031 156 D CA 0.750 54.382 54.000 -0.613 0.000 0.861 156 D CB 0.155 40.594 40.800 -0.601 0.000 0.926 156 D HN 0.534 nan 8.370 nan 0.000 0.520 157 Y N -0.667 119.330 120.300 -0.505 0.000 2.716 157 Y HA 0.388 4.937 4.550 -0.001 0.000 0.260 157 Y C 1.581 177.307 175.900 -0.291 0.000 1.141 157 Y CA -0.277 57.440 58.100 -0.638 0.000 1.168 157 Y CB 1.154 39.511 38.460 -0.172 0.000 1.189 157 Y HN -0.023 nan 8.280 nan 0.000 0.549 158 G N 0.017 108.669 108.800 -0.246 0.000 2.194 158 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.236 158 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.236 158 G C -0.155 174.741 174.900 -0.006 0.000 0.987 158 G CA -0.298 44.819 45.100 0.028 0.000 0.635 158 G HN 0.124 nan 8.290 nan 0.000 0.520 159 I N 2.245 122.799 120.570 -0.027 0.000 2.412 159 I HA 0.371 4.540 4.170 -0.001 0.000 0.296 159 I C -2.038 174.028 176.117 -0.085 0.000 0.987 159 I CA -2.831 58.444 61.300 -0.042 0.000 1.180 159 I CB 1.481 39.477 38.000 -0.006 0.000 1.340 159 I HN -0.115 nan 8.210 nan 0.000 0.455 160 P HA 0.204 nan 4.420 nan 0.000 0.219 160 P C -0.586 176.676 177.300 -0.063 0.000 1.832 160 P CA -0.092 62.935 63.100 -0.121 0.000 1.014 160 P CB 0.390 31.989 31.700 -0.168 0.000 1.939 161 Q N 1.345 121.118 119.800 -0.044 0.000 2.289 161 Q HA 0.205 4.545 4.340 -0.001 0.000 0.270 161 Q C -0.423 175.567 176.000 -0.018 0.000 1.038 161 Q CA -0.747 55.041 55.803 -0.026 0.000 0.812 161 Q CB 2.317 31.046 28.738 -0.016 0.000 1.300 161 Q HN 0.044 nan 8.270 nan 0.000 0.427 162 K N 4.305 124.693 120.400 -0.020 0.000 2.449 162 K HA 0.110 4.430 4.320 -0.001 0.000 0.237 162 K C -0.641 175.955 176.600 -0.007 0.000 1.265 162 K CA 0.105 56.383 56.287 -0.016 0.000 1.193 162 K CB 0.084 32.568 32.500 -0.026 0.000 1.515 162 K HN 0.401 nan 8.250 nan 0.000 0.259 163 R N 2.772 123.277 120.500 0.007 0.000 2.272 163 R HA 0.127 4.467 4.340 -0.001 0.000 0.323 163 R C -1.009 175.303 176.300 0.019 0.000 1.002 163 R CA -0.373 55.734 56.100 0.012 0.000 0.900 163 R CB 0.711 31.024 30.300 0.022 0.000 1.151 163 R HN 0.414 nan 8.270 nan 0.000 0.507 164 E N 4.087 124.287 120.200 0.000 0.000 2.167 164 E HA 0.283 4.633 4.350 -0.001 0.000 0.284 164 E C -0.412 176.147 176.600 -0.069 0.000 1.016 164 E CA -0.563 55.831 56.400 -0.010 0.000 0.817 164 E CB 1.180 30.875 29.700 -0.007 0.000 1.080 164 E HN 0.221 nan 8.360 nan 0.000 0.397 165 R N 2.121 122.540 120.500 -0.135 0.000 2.808 165 R HA 0.484 4.823 4.340 -0.001 0.000 0.272 165 R C -0.687 175.332 176.300 -0.467 0.000 0.995 165 R CA -0.930 54.971 56.100 -0.332 0.000 0.917 165 R CB 1.836 31.839 30.300 -0.496 0.000 1.217 165 R HN 0.556 nan 8.270 nan 0.000 0.471 166 I N 1.484 121.773 120.570 -0.467 0.000 2.385 166 I HA 0.359 4.529 4.170 -0.001 0.000 0.294 166 I C -1.123 174.701 176.117 -0.488 0.000 0.988 166 I CA -0.637 60.453 61.300 -0.350 0.000 1.265 166 I CB 0.621 38.530 38.000 -0.151 0.000 1.388 166 I HN 0.410 nan 8.210 nan 0.000 0.480 167 Y N 6.902 127.198 120.300 -0.006 0.000 2.376 167 Y HA 0.544 5.094 4.550 -0.001 0.000 0.340 167 Y C -0.412 175.570 175.900 0.137 0.000 0.965 167 Y CA -0.787 57.386 58.100 0.120 0.000 1.078 167 Y CB 1.934 40.547 38.460 0.255 0.000 1.193 167 Y HN 0.378 nan 8.280 nan 0.000 0.452 168 M N 5.394 125.167 119.600 0.289 0.000 2.134 168 M HA 0.506 4.985 4.480 -0.001 0.000 0.310 168 M C -1.481 174.866 176.300 0.077 0.000 0.966 168 M CA -0.424 54.933 55.300 0.094 0.000 0.922 168 M CB 1.521 34.188 32.600 0.112 0.000 1.537 168 M HN 0.357 nan 8.290 nan 0.000 0.424 169 I N 2.245 122.738 120.570 -0.127 0.000 2.404 169 I HA 0.508 4.677 4.170 -0.001 0.000 0.293 169 I C -0.625 175.325 176.117 -0.279 0.000 0.992 169 I CA -0.591 60.480 61.300 -0.381 0.000 1.149 169 I CB 1.499 38.952 38.000 -0.911 0.000 1.315 169 I HN 0.716 nan 8.210 nan 0.000 0.446 170 C N 6.201 125.331 119.300 -0.283 0.000 2.482 170 C HA 0.627 5.087 4.460 -0.001 0.000 0.317 170 C C -0.349 174.589 174.990 -0.086 0.000 1.197 170 C CA -0.641 58.369 59.018 -0.012 0.000 1.432 170 C CB 1.010 28.835 27.740 0.142 0.000 2.062 170 C HN 0.531 nan 8.230 nan 0.000 0.471 171 F N 1.734 121.816 119.950 0.220 0.000 2.469 171 F HA 0.548 5.074 4.527 -0.001 0.000 0.332 171 F C 0.766 176.593 175.800 0.045 0.000 1.103 171 F CA -0.685 57.402 58.000 0.145 0.000 0.979 171 F CB 0.887 39.923 39.000 0.060 0.000 1.137 171 F HN 0.432 nan 8.300 nan 0.000 0.463 172 R N 1.777 122.299 120.500 0.038 0.000 2.623 172 R HA 0.031 4.371 4.340 -0.001 0.000 0.271 172 R C 0.820 177.046 176.300 -0.124 0.000 1.043 172 R CA -0.020 55.859 56.100 -0.368 0.000 1.083 172 R CB 0.459 30.584 30.300 -0.292 0.000 0.974 172 R HN 0.673 nan 8.270 nan 0.000 0.436 173 N N 2.186 120.789 118.700 -0.161 0.000 2.453 173 N HA -0.155 4.585 4.740 -0.001 0.000 0.183 173 N C 0.565 176.052 175.510 -0.038 0.000 1.041 173 N CA 1.311 54.327 53.050 -0.056 0.000 0.900 173 N CB -0.002 38.460 38.487 -0.042 0.000 0.961 173 N HN 0.628 nan 8.380 nan 0.000 0.443 174 D N -0.770 119.599 120.400 -0.052 0.000 2.349 174 D HA -0.021 4.618 4.640 -0.001 0.000 0.224 174 D C 1.494 177.783 176.300 -0.017 0.000 1.029 174 D CA 0.309 54.291 54.000 -0.031 0.000 0.879 174 D CB -0.202 40.578 40.800 -0.034 0.000 0.906 174 D HN 0.202 nan 8.370 nan 0.000 0.528 175 L N -0.699 120.518 121.223 -0.009 0.000 2.477 175 L HA 0.172 4.512 4.340 -0.001 0.000 0.220 175 L C 0.532 177.392 176.870 -0.015 0.000 1.106 175 L CA -0.008 54.832 54.840 0.000 0.000 0.851 175 L CB -0.592 41.488 42.059 0.035 0.000 0.994 175 L HN 0.007 nan 8.230 nan 0.000 0.462 176 N N -0.267 118.423 118.700 -0.016 0.000 2.713 176 N HA -0.193 4.547 4.740 -0.001 0.000 0.251 176 N C -0.019 175.464 175.510 -0.045 0.000 1.117 176 N CA 0.102 53.141 53.050 -0.019 0.000 0.770 176 N CB -0.575 37.907 38.487 -0.009 0.000 1.137 176 N HN 0.090 nan 8.380 nan 0.000 0.566 177 I N 0.989 121.495 120.570 -0.107 0.000 2.741 177 I HA -0.121 4.048 4.170 -0.001 0.000 0.288 177 I C 1.191 177.209 176.117 -0.165 0.000 1.192 177 I CA 1.241 62.411 61.300 -0.217 0.000 1.426 177 I CB 0.670 38.331 38.000 -0.565 0.000 1.367 177 I HN 0.325 nan 8.210 nan 0.000 0.563 178 Q N 4.659 124.389 119.800 -0.117 0.000 2.118 178 Q HA 0.099 4.439 4.340 -0.001 0.000 0.219 178 Q C 0.174 176.123 176.000 -0.084 0.000 0.794 178 Q CA 0.061 55.827 55.803 -0.061 0.000 1.035 178 Q CB 0.530 29.256 28.738 -0.019 0.000 1.177 178 Q HN 0.811 nan 8.270 nan 0.000 0.478 179 N N -0.631 117.978 118.700 -0.152 0.000 2.377 179 N HA 0.050 4.789 4.740 -0.001 0.000 0.259 179 N C -0.571 174.807 175.510 -0.221 0.000 1.332 179 N CA -0.449 52.491 53.050 -0.183 0.000 0.877 179 N CB -0.451 37.883 38.487 -0.257 0.000 1.299 179 N HN -0.041 nan 8.380 nan 0.000 0.501 180 F N 3.086 122.830 119.950 -0.343 0.000 2.484 180 F HA 0.300 4.826 4.527 -0.001 0.000 0.360 180 F C 0.201 175.793 175.800 -0.347 0.000 1.101 180 F CA -0.182 57.587 58.000 -0.384 0.000 1.251 180 F CB 0.778 39.473 39.000 -0.509 0.000 1.132 180 F HN 0.242 nan 8.300 nan 0.000 0.570 181 Q N 4.626 123.611 119.800 -1.358 0.000 2.379 181 Q HA 0.431 4.770 4.340 -0.001 0.000 0.278 181 Q C -1.819 173.508 176.000 -1.122 0.000 1.068 181 Q CA -0.966 54.307 55.803 -0.884 0.000 0.816 181 Q CB 1.814 30.315 28.738 -0.394 0.000 1.387 181 Q HN 0.540 nan 8.270 nan 0.000 0.413 182 F N 2.614 122.318 119.950 -0.410 0.000 2.429 182 F HA 0.312 4.838 4.527 -0.000 0.000 0.348 182 F C -1.636 174.066 175.800 -0.163 0.000 1.109 182 F CA -1.626 56.243 58.000 -0.217 0.000 1.232 182 F CB 0.425 39.413 39.000 -0.021 0.000 1.157 182 F HN 0.432 nan 8.300 nan 0.000 0.564 183 P HA -0.049 nan 4.420 nan 0.000 0.267 183 P C -0.869 176.556 177.300 0.209 0.000 1.201 183 P CA -0.097 63.039 63.100 0.059 0.000 0.775 183 P CB 0.559 32.273 31.700 0.024 0.000 0.854 184 K N 2.244 122.732 120.400 0.146 0.000 2.130 184 K HA 0.445 4.765 4.320 -0.001 0.000 0.268 184 K C -2.197 174.430 176.600 0.045 0.000 0.983 184 K CA -1.940 54.408 56.287 0.102 0.000 0.893 184 K CB -0.075 32.443 32.500 0.030 0.000 1.066 184 K HN 0.320 nan 8.250 nan 0.000 0.450 185 P HA 0.209 nan 4.420 nan 0.000 0.272 185 P C -0.766 176.403 177.300 -0.218 0.000 1.230 185 P CA -0.169 62.618 63.100 -0.523 0.000 0.788 185 P CB 0.313 31.768 31.700 -0.408 0.000 0.949 186 F N -2.700 117.024 119.950 -0.377 0.000 2.715 186 F HA 0.531 5.058 4.527 -0.001 0.000 0.318 186 F C -0.423 175.260 175.800 -0.195 0.000 1.141 186 F CA -1.456 56.402 58.000 -0.237 0.000 0.950 186 F CB 0.826 39.700 39.000 -0.209 0.000 1.374 186 F HN 0.123 nan 8.300 nan 0.000 0.477 187 E N 1.259 121.550 120.200 0.151 0.000 2.373 187 E HA 0.241 4.591 4.350 -0.001 0.000 0.267 187 E C -1.117 175.519 176.600 0.061 0.000 1.032 187 E CA -0.636 55.800 56.400 0.060 0.000 0.889 187 E CB 1.397 31.135 29.700 0.064 0.000 0.984 187 E HN 0.516 nan 8.360 nan 0.000 0.425 188 L N 4.019 125.219 121.223 -0.038 0.000 2.319 188 L HA 0.111 4.451 4.340 -0.001 0.000 0.280 188 L C 0.290 177.081 176.870 -0.132 0.000 1.099 188 L CA 0.424 55.179 54.840 -0.141 0.000 0.828 188 L CB 0.370 42.277 42.059 -0.254 0.000 1.150 188 L HN 0.453 nan 8.230 nan 0.000 0.442 189 N N 2.463 121.075 118.700 -0.147 0.000 2.194 189 N HA 0.173 4.912 4.740 -0.001 0.000 0.231 189 N C -0.801 174.646 175.510 -0.105 0.000 1.247 189 N CA 0.053 53.080 53.050 -0.038 0.000 0.884 189 N CB 0.871 39.383 38.487 0.043 0.000 1.146 189 N HN 0.581 nan 8.380 nan 0.000 0.516 190 T N 0.614 114.924 114.554 -0.407 0.000 2.879 190 T HA 0.521 4.871 4.350 -0.001 0.000 0.290 190 T C -0.824 173.489 174.700 -0.644 0.000 0.993 190 T CA -0.296 61.629 62.100 -0.292 0.000 0.975 190 T CB 1.206 69.983 68.868 -0.152 0.000 0.981 190 T HN -0.137 nan 8.240 nan 0.000 0.439 191 F N 0.579 120.528 119.950 -0.001 0.000 2.613 191 F HA 0.458 4.985 4.527 -0.001 0.000 0.342 191 F C 1.649 177.437 175.800 -0.021 0.000 1.066 191 F CA -1.181 56.816 58.000 -0.005 0.000 1.002 191 F CB 0.504 39.506 39.000 0.003 0.000 1.319 191 F HN 0.274 nan 8.300 nan 0.000 0.495 192 V N 1.004 121.004 119.914 0.144 0.000 2.324 192 V HA -0.345 3.774 4.120 -0.001 0.000 0.250 192 V C 2.233 178.335 176.094 0.014 0.000 1.060 192 V CA 2.510 64.818 62.300 0.014 0.000 1.042 192 V CB -1.076 30.724 31.823 -0.039 0.000 0.650 192 V HN 0.833 nan 8.190 nan 0.000 0.450 193 K N 0.413 120.857 120.400 0.072 0.000 2.360 193 K HA -0.211 4.108 4.320 -0.001 0.000 0.201 193 K C 1.033 177.658 176.600 0.040 0.000 1.046 193 K CA 1.988 58.304 56.287 0.048 0.000 0.940 193 K CB -0.338 32.196 32.500 0.057 0.000 0.748 193 K HN 0.439 nan 8.250 nan 0.000 0.465 194 D N 0.544 120.978 120.400 0.057 0.000 2.339 194 D HA 0.074 4.713 4.640 -0.001 0.000 0.217 194 D C 1.189 177.494 176.300 0.008 0.000 1.050 194 D CA 0.430 54.454 54.000 0.040 0.000 0.856 194 D CB 0.356 41.194 40.800 0.063 0.000 0.922 194 D HN 0.292 nan 8.370 nan 0.000 0.518 195 L N -0.183 121.033 121.223 -0.012 0.000 2.858 195 L HA 0.236 4.576 4.340 -0.001 0.000 0.251 195 L C 0.601 177.447 176.870 -0.040 0.000 1.149 195 L CA -0.010 54.812 54.840 -0.030 0.000 0.955 195 L CB 0.526 42.556 42.059 -0.048 0.000 1.289 195 L HN -0.180 nan 8.230 nan 0.000 0.542 196 L N 0.803 122.002 121.223 -0.039 0.000 2.436 196 L HA 0.238 4.578 4.340 -0.001 0.000 0.265 196 L C 0.120 176.968 176.870 -0.038 0.000 1.168 196 L CA -0.347 54.467 54.840 -0.043 0.000 0.815 196 L CB 0.626 42.661 42.059 -0.040 0.000 1.109 196 L HN -0.002 nan 8.230 nan 0.000 0.462 197 L N 1.534 122.727 121.223 -0.050 0.000 2.456 197 L HA 0.358 4.698 4.340 -0.001 0.000 0.257 197 L C -1.958 174.886 176.870 -0.043 0.000 1.162 197 L CA -1.834 52.969 54.840 -0.063 0.000 0.808 197 L CB 0.300 42.286 42.059 -0.122 0.000 1.136 197 L HN 0.354 nan 8.230 nan 0.000 0.466 198 P HA 0.022 nan 4.420 nan 0.000 0.268 198 P C -0.437 176.853 177.300 -0.017 0.000 1.208 198 P CA -0.114 62.974 63.100 -0.021 0.000 0.777 198 P CB 0.457 32.145 31.700 -0.019 0.000 0.875 199 D N -0.197 120.201 120.400 -0.004 0.000 2.221 199 D HA -0.167 4.473 4.640 -0.001 0.000 0.204 199 D C 1.686 177.994 176.300 0.012 0.000 0.982 199 D CA 1.649 55.652 54.000 0.005 0.000 0.857 199 D CB -0.393 40.414 40.800 0.011 0.000 0.934 199 D HN 0.350 nan 8.370 nan 0.000 0.475 200 S N -0.174 115.532 115.700 0.011 0.000 2.474 200 S HA -0.090 4.380 4.470 -0.001 0.000 0.235 200 S C 1.523 176.142 174.600 0.032 0.000 0.997 200 S CA 0.592 58.804 58.200 0.021 0.000 0.949 200 S CB -0.113 63.096 63.200 0.014 0.000 0.766 200 S HN 0.274 nan 8.310 nan 0.000 0.517 201 E N 0.504 120.711 120.200 0.012 0.000 2.476 201 E HA 0.129 4.479 4.350 -0.001 0.000 0.199 201 E C 0.989 177.615 176.600 0.043 0.000 1.021 201 E CA 0.437 56.848 56.400 0.018 0.000 0.907 201 E CB 1.015 30.678 29.700 -0.060 0.000 0.974 201 E HN 0.593 nan 8.360 nan 0.000 0.489 202 V N -2.390 117.528 119.914 0.006 0.000 3.159 202 V HA 0.240 4.360 4.120 -0.001 0.000 0.333 202 V C 1.265 177.314 176.094 -0.075 0.000 1.424 202 V CA -0.182 62.079 62.300 -0.066 0.000 1.125 202 V CB 0.558 32.359 31.823 -0.037 0.000 1.075 202 V HN 0.028 nan 8.190 nan 0.000 0.482 203 E N 1.745 121.962 120.200 0.029 0.000 2.153 203 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 203 E C 1.984 178.631 176.600 0.079 0.000 0.988 203 E CA 1.674 58.110 56.400 0.059 0.000 0.811 203 E CB -0.134 29.619 29.700 0.088 0.000 0.746 203 E HN 0.996 nan 8.360 nan 0.000 0.466 204 H N -0.551 118.561 119.070 0.070 0.000 2.559 204 H HA -0.034 4.522 4.556 -0.001 0.000 0.273 204 H C 1.471 176.850 175.328 0.084 0.000 1.000 204 H CA 0.515 56.605 56.048 0.069 0.000 1.195 204 H CB -0.126 29.676 29.762 0.067 0.000 1.368 204 H HN 0.235 nan 8.280 nan 0.000 0.592 205 L N 1.184 122.308 121.223 -0.165 0.000 2.640 205 L HA 0.195 4.535 4.340 -0.001 0.000 0.230 205 L C 0.194 177.090 176.870 0.043 0.000 1.123 205 L CA -0.307 54.496 54.840 -0.063 0.000 0.900 205 L CB 0.802 42.798 42.059 -0.106 0.000 1.146 205 L HN -0.047 nan 8.230 nan 0.000 0.484 206 V N 1.741 121.683 119.914 0.048 0.000 2.614 206 V HA 0.142 4.261 4.120 -0.001 0.000 0.291 206 V C 0.217 176.362 176.094 0.084 0.000 1.049 206 V CA 0.200 62.547 62.300 0.078 0.000 1.038 206 V CB 1.449 33.309 31.823 0.062 0.000 0.980 206 V HN 0.092 nan 8.190 nan 0.000 0.481 207 I N 3.645 124.286 120.570 0.118 0.000 2.439 207 I HA 0.315 4.484 4.170 -0.001 0.000 0.283 207 I C -0.752 175.419 176.117 0.091 0.000 1.023 207 I CA -0.431 60.919 61.300 0.083 0.000 1.100 207 I CB 1.841 39.864 38.000 0.040 0.000 1.238 207 I HN 0.504 nan 8.210 nan 0.000 0.445 208 D N 7.273 127.703 120.400 0.051 0.000 2.456 208 D HA 0.248 4.887 4.640 -0.001 0.000 0.219 208 D C -0.221 176.096 176.300 0.029 0.000 1.126 208 D CA -0.154 53.874 54.000 0.046 0.000 0.890 208 D CB 0.722 41.543 40.800 0.034 0.000 1.025 208 D HN 0.374 nan 8.370 nan 0.000 0.511 209 R N 2.592 123.117 120.500 0.041 0.000 2.540 209 R HA 0.318 4.658 4.340 -0.001 0.000 0.287 209 R C 1.215 177.529 176.300 0.024 0.000 0.980 209 R CA -0.601 55.512 56.100 0.021 0.000 0.966 209 R CB 1.246 31.559 30.300 0.022 0.000 1.106 209 R HN 0.222 nan 8.270 nan 0.000 0.480 210 K N 0.810 121.217 120.400 0.012 0.000 2.400 210 K HA -0.025 4.295 4.320 -0.001 0.000 0.194 210 K C 0.023 176.629 176.600 0.010 0.000 1.033 210 K CA 0.617 56.910 56.287 0.010 0.000 1.021 210 K CB 0.412 32.915 32.500 0.006 0.000 0.808 210 K HN 0.544 nan 8.250 nan 0.000 0.505 211 D N 0.815 121.222 120.400 0.011 0.000 2.395 211 D HA -0.021 4.619 4.640 -0.001 0.000 0.226 211 D C 0.157 176.466 176.300 0.016 0.000 1.146 211 D CA -0.351 53.655 54.000 0.010 0.000 0.830 211 D CB -0.351 40.453 40.800 0.007 0.000 0.958 211 D HN -0.053 nan 8.370 nan 0.000 0.501 212 L N 1.137 122.373 121.223 0.022 0.000 2.477 212 L HA 0.175 4.514 4.340 -0.001 0.000 0.272 212 L C -0.711 176.161 176.870 0.002 0.000 1.157 212 L CA -0.071 54.782 54.840 0.022 0.000 0.889 212 L CB 0.877 42.953 42.059 0.029 0.000 1.158 212 L HN -0.047 nan 8.230 nan 0.000 0.473 213 V N 6.639 126.547 119.914 -0.009 0.000 2.305 213 V HA 0.315 4.434 4.120 -0.001 0.000 0.275 213 V C 0.188 176.261 176.094 -0.035 0.000 1.020 213 V CA -0.790 61.499 62.300 -0.019 0.000 0.811 213 V CB 0.896 32.707 31.823 -0.019 0.000 1.031 213 V HN 0.681 nan 8.190 nan 0.000 0.439 214 M N 3.843 123.423 119.600 -0.034 0.000 2.268 214 M HA 0.175 4.654 4.480 -0.001 0.000 0.349 214 M C 1.103 177.377 176.300 -0.044 0.000 1.485 214 M CA 0.386 55.658 55.300 -0.046 0.000 1.094 214 M CB 0.549 33.127 32.600 -0.037 0.000 1.843 214 M HN 0.787 nan 8.290 nan 0.000 0.460 215 T N -0.694 113.825 114.554 -0.057 0.000 3.129 215 T HA 0.331 4.681 4.350 -0.001 0.000 0.267 215 T C 0.380 175.052 174.700 -0.047 0.000 1.018 215 T CA -0.352 61.718 62.100 -0.050 0.000 0.903 215 T CB 0.286 69.121 68.868 -0.055 0.000 1.067 215 T HN 0.577 nan 8.240 nan 0.000 0.549 216 N N 0.503 119.174 118.700 -0.049 0.000 2.961 216 N HA 0.265 5.005 4.740 -0.001 0.000 0.245 216 N C -1.947 173.540 175.510 -0.037 0.000 1.404 216 N CA -0.490 52.535 53.050 -0.041 0.000 0.880 216 N CB 2.558 41.016 38.487 -0.048 0.000 1.461 216 N HN 0.271 nan 8.380 nan 0.000 0.510 217 Q N 0.700 120.482 119.800 -0.029 0.000 2.226 217 Q HA 0.265 4.605 4.340 -0.001 0.000 0.256 217 Q C -0.708 175.278 176.000 -0.023 0.000 0.962 217 Q CA -0.554 55.234 55.803 -0.025 0.000 0.887 217 Q CB 1.468 30.194 28.738 -0.020 0.000 1.282 217 Q HN 0.469 nan 8.270 nan 0.000 0.449 218 E N 2.161 122.348 120.200 -0.021 0.000 2.442 218 E HA 0.008 4.357 4.350 -0.001 0.000 0.262 218 E C -0.633 175.956 176.600 -0.019 0.000 1.004 218 E CA 0.139 56.529 56.400 -0.017 0.000 0.928 218 E CB 0.264 29.956 29.700 -0.013 0.000 0.937 218 E HN 0.442 nan 8.360 nan 0.000 0.446 219 I N 0.749 121.308 120.570 -0.020 0.000 2.834 219 I HA 0.295 4.465 4.170 -0.001 0.000 0.305 219 I C 0.334 176.429 176.117 -0.037 0.000 1.008 219 I CA -0.701 60.582 61.300 -0.028 0.000 1.273 219 I CB 1.384 39.366 38.000 -0.031 0.000 1.432 219 I HN 0.541 nan 8.210 nan 0.000 0.557 220 E N 1.628 121.802 120.200 -0.042 0.000 2.166 220 E HA 0.111 4.461 4.350 -0.001 0.000 0.192 220 E C -0.124 176.435 176.600 -0.069 0.000 0.967 220 E CA 0.409 56.781 56.400 -0.047 0.000 0.840 220 E CB -0.033 29.645 29.700 -0.037 0.000 0.795 220 E HN 0.685 nan 8.360 nan 0.000 0.470 221 Q N 0.803 120.551 119.800 -0.087 0.000 2.348 221 Q HA 0.390 4.729 4.340 -0.001 0.000 0.271 221 Q C -0.802 175.074 176.000 -0.206 0.000 1.067 221 Q CA -0.802 54.923 55.803 -0.130 0.000 0.839 221 Q CB 1.999 30.677 28.738 -0.101 0.000 1.354 221 Q HN 0.163 nan 8.270 nan 0.000 0.447 222 T N -0.476 113.862 114.554 -0.359 0.000 2.888 222 T HA 0.272 4.621 4.350 -0.001 0.000 0.301 222 T C -0.056 174.336 174.700 -0.513 0.000 1.001 222 T CA -0.470 61.203 62.100 -0.711 0.000 1.147 222 T CB 0.218 68.211 68.868 -1.459 0.000 0.931 222 T HN 0.602 nan 8.240 nan 0.000 0.541 223 T N 1.334 115.704 114.554 -0.306 0.000 2.893 223 T HA 0.550 4.899 4.350 -0.001 0.000 0.293 223 T C -2.915 171.949 174.700 0.274 0.000 1.027 223 T CA -1.866 60.239 62.100 0.008 0.000 0.988 223 T CB 2.184 71.061 68.868 0.014 0.000 1.043 223 T HN 0.450 nan 8.240 nan 0.000 0.461 224 P HA 0.269 nan 4.420 nan 0.000 0.214 224 P C -0.839 176.531 177.300 0.118 0.000 1.826 224 P CA -0.361 62.884 63.100 0.241 0.000 0.977 224 P CB -0.606 31.180 31.700 0.143 0.000 1.930 225 K N -1.175 119.298 120.400 0.122 0.000 2.575 225 K HA 0.439 4.759 4.320 -0.001 0.000 0.279 225 K C -0.787 175.864 176.600 0.086 0.000 0.969 225 K CA -0.808 55.525 56.287 0.076 0.000 0.868 225 K CB 0.420 32.954 32.500 0.058 0.000 1.457 225 K HN -0.094 nan 8.250 nan 0.000 0.426 226 T N -0.512 114.082 114.554 0.066 0.000 2.752 226 T HA 0.309 4.659 4.350 -0.001 0.000 0.295 226 T C 0.054 174.838 174.700 0.140 0.000 0.923 226 T CA -0.652 61.499 62.100 0.084 0.000 1.112 226 T CB 0.471 69.345 68.868 0.010 0.000 0.884 226 T HN 0.325 nan 8.240 nan 0.000 0.525 227 V N 4.904 124.918 119.914 0.167 0.000 2.311 227 V HA 0.386 4.505 4.120 -0.001 0.000 0.275 227 V C 0.712 176.879 176.094 0.122 0.000 1.022 227 V CA -0.937 61.434 62.300 0.119 0.000 0.830 227 V CB 0.823 32.688 31.823 0.070 0.000 1.012 227 V HN 0.868 nan 8.190 nan 0.000 0.452 228 R N 3.754 124.283 120.500 0.049 0.000 2.389 228 R HA 0.410 4.750 4.340 -0.001 0.000 0.295 228 R C 0.284 176.483 176.300 -0.168 0.000 1.075 228 R CA -0.227 55.769 56.100 -0.174 0.000 1.005 228 R CB 0.786 30.946 30.300 -0.234 0.000 0.987 228 R HN 0.742 nan 8.270 nan 0.000 0.452 229 L N 2.527 123.607 121.223 -0.238 0.000 2.500 229 L HA 0.371 4.711 4.340 -0.001 0.000 0.219 229 L C 1.078 177.850 176.870 -0.163 0.000 1.057 229 L CA 0.321 55.065 54.840 -0.160 0.000 0.854 229 L CB 0.664 42.647 42.059 -0.127 0.000 1.078 229 L HN 0.826 nan 8.230 nan 0.000 0.480 230 G N -0.495 108.169 108.800 -0.226 0.000 2.554 230 G HA2 0.612 4.572 3.960 -0.001 0.000 0.306 230 G HA3 0.612 4.572 3.960 -0.001 0.000 0.306 230 G C -1.840 172.951 174.900 -0.182 0.000 1.320 230 G CA -0.342 44.658 45.100 -0.167 0.000 0.800 230 G HN -0.144 nan 8.290 nan 0.000 0.481 231 I N -0.580 119.927 120.570 -0.105 0.000 3.006 231 I HA 0.589 4.759 4.170 -0.001 0.000 0.306 231 I C -0.775 175.342 176.117 -0.000 0.000 1.250 231 I CA -1.215 60.046 61.300 -0.065 0.000 0.996 231 I CB 2.724 40.689 38.000 -0.058 0.000 1.261 231 I HN 0.586 nan 8.210 nan 0.000 0.442 232 V N 0.857 120.798 119.914 0.043 0.000 2.876 232 V HA 0.979 5.099 4.120 -0.001 0.000 0.312 232 V C 0.293 176.411 176.094 0.039 0.000 1.085 232 V CA 0.251 62.589 62.300 0.063 0.000 0.945 232 V CB 0.731 32.630 31.823 0.127 0.000 1.017 232 V HN 1.158 nan 8.190 nan 0.000 0.428 233 G N 3.173 111.985 108.800 0.020 0.000 2.565 233 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.295 233 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.295 233 G C 0.495 175.400 174.900 0.008 0.000 1.165 233 G CA 0.768 45.875 45.100 0.011 0.000 0.977 233 G HN 0.974 nan 8.290 nan 0.000 0.546 234 K N 1.578 121.984 120.400 0.009 0.000 2.358 234 K HA 0.419 4.739 4.320 -0.001 0.000 0.200 234 K C 1.422 178.025 176.600 0.005 0.000 1.030 234 K CA 0.721 57.011 56.287 0.005 0.000 1.097 234 K CB 0.574 33.078 32.500 0.006 0.000 0.862 234 K HN 1.938 nan 8.250 nan 0.000 0.534 235 G N 1.623 110.429 108.800 0.010 0.000 2.182 235 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.248 235 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.248 235 G C 0.304 175.212 174.900 0.014 0.000 1.042 235 G CA -0.040 45.063 45.100 0.004 0.000 0.775 235 G HN 0.453 nan 8.290 nan 0.000 0.501 236 G N -1.299 107.517 108.800 0.027 0.000 2.532 236 G HA2 0.558 4.518 3.960 -0.001 0.000 0.291 236 G HA3 0.558 4.518 3.960 -0.001 0.000 0.291 236 G C 0.273 175.204 174.900 0.051 0.000 1.349 236 G CA -0.524 44.596 45.100 0.034 0.000 1.038 236 G HN 0.542 nan 8.290 nan 0.000 0.518 237 Q N -0.426 119.407 119.800 0.054 0.000 2.247 237 Q HA 0.343 4.683 4.340 -0.001 0.000 0.288 237 Q C 1.080 177.129 176.000 0.082 0.000 1.079 237 Q CA 1.235 57.080 55.803 0.069 0.000 0.932 237 Q CB 0.595 29.368 28.738 0.059 0.000 1.133 237 Q HN 1.135 nan 8.270 nan 0.000 0.377 238 G N 2.830 111.699 108.800 0.114 0.000 2.176 238 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.232 238 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.232 238 G C 0.277 175.328 174.900 0.251 0.000 0.986 238 G CA 0.129 45.322 45.100 0.156 0.000 0.643 238 G HN 0.697 nan 8.290 nan 0.000 0.522 239 E N -0.552 119.764 120.200 0.193 0.000 2.676 239 E HA 0.197 4.547 4.350 -0.001 0.000 0.222 239 E C 0.681 177.331 176.600 0.084 0.000 0.968 239 E CA -0.452 56.077 56.400 0.215 0.000 1.090 239 E CB 0.828 30.594 29.700 0.110 0.000 1.066 239 E HN 0.443 nan 8.360 nan 0.000 0.496 240 R N 1.160 121.658 120.500 -0.004 0.000 2.407 240 R HA 0.525 4.864 4.340 -0.001 0.000 0.303 240 R C -0.370 175.643 176.300 -0.480 0.000 0.981 240 R CA -0.308 55.652 56.100 -0.233 0.000 0.905 240 R CB 1.618 31.817 30.300 -0.169 0.000 1.099 240 R HN -0.042 nan 8.270 nan 0.000 0.459 241 I N 3.379 123.545 120.570 -0.673 0.000 2.378 241 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 241 I C -0.804 174.835 176.117 -0.796 0.000 0.992 241 I CA -0.729 60.165 61.300 -0.676 0.000 1.154 241 I CB 0.924 38.643 38.000 -0.470 0.000 1.315 241 I HN 0.455 nan 8.210 nan 0.000 0.448 242 Y N 3.098 123.110 120.300 -0.480 0.000 2.567 242 Y HA 0.434 4.984 4.550 -0.001 0.000 0.333 242 Y C 0.631 176.429 175.900 -0.170 0.000 1.106 242 Y CA -0.809 57.092 58.100 -0.332 0.000 1.157 242 Y CB 1.668 39.887 38.460 -0.400 0.000 1.277 242 Y HN 0.446 nan 8.280 nan 0.000 0.490 243 S N -0.184 115.588 115.700 0.120 0.000 2.565 243 S HA 0.123 4.592 4.470 -0.001 0.000 0.274 243 S C 0.917 175.649 174.600 0.221 0.000 1.309 243 S CA -0.092 58.181 58.200 0.122 0.000 1.043 243 S CB 0.432 63.675 63.200 0.073 0.000 0.939 243 S HN 0.829 nan 8.310 nan 0.000 0.504 244 T N 1.868 116.533 114.554 0.186 0.000 3.169 244 T HA 0.239 4.589 4.350 -0.001 0.000 0.250 244 T C 1.153 175.922 174.700 0.116 0.000 1.111 244 T CA 0.030 62.233 62.100 0.173 0.000 1.010 244 T CB -0.174 68.762 68.868 0.113 0.000 0.984 244 T HN 0.529 nan 8.240 nan 0.000 0.537 245 R N 0.361 120.908 120.500 0.078 0.000 2.359 245 R HA 0.493 4.833 4.340 -0.001 0.000 0.231 245 R C 1.156 177.455 176.300 -0.001 0.000 0.913 245 R CA 0.097 56.192 56.100 -0.007 0.000 1.075 245 R CB 0.037 30.302 30.300 -0.058 0.000 1.087 245 R HN 0.571 nan 8.270 nan 0.000 0.515 246 G N -0.584 108.304 108.800 0.147 0.000 3.302 246 G HA2 0.442 4.402 3.960 -0.001 0.000 0.170 246 G HA3 0.442 4.402 3.960 -0.001 0.000 0.170 246 G C -0.613 174.463 174.900 0.293 0.000 1.119 246 G CA -0.431 44.806 45.100 0.227 0.000 0.826 246 G HN 0.180 nan 8.290 nan 0.000 0.646 247 I N -2.171 118.514 120.570 0.192 0.000 2.957 247 I HA 0.852 5.022 4.170 -0.001 0.000 0.310 247 I C 0.067 176.240 176.117 0.093 0.000 1.063 247 I CA -1.367 60.001 61.300 0.113 0.000 1.033 247 I CB 2.193 40.223 38.000 0.051 0.000 1.230 247 I HN 0.607 nan 8.210 nan 0.000 0.447 248 A N 4.076 126.928 122.820 0.053 0.000 2.322 248 A HA 0.655 4.975 4.320 -0.001 0.000 0.269 248 A C 0.128 177.692 177.584 -0.032 0.000 1.094 248 A CA -0.679 51.402 52.037 0.073 0.000 0.807 248 A CB 0.263 19.262 19.000 -0.001 0.000 1.047 248 A HN 0.761 nan 8.150 nan 0.000 0.487 249 I N -1.191 119.312 120.570 -0.112 0.000 3.021 249 I HA 0.402 4.571 4.170 -0.001 0.000 0.303 249 I C 0.371 176.452 176.117 -0.061 0.000 1.044 249 I CA -0.544 60.651 61.300 -0.175 0.000 1.266 249 I CB 0.221 38.021 38.000 -0.333 0.000 1.447 249 I HN 0.461 nan 8.210 nan 0.000 0.593 250 T N 4.513 119.040 114.554 -0.045 0.000 2.853 250 T HA 0.235 4.584 4.350 -0.001 0.000 0.298 250 T C 0.057 174.764 174.700 0.012 0.000 0.978 250 T CA -0.307 61.788 62.100 -0.007 0.000 1.152 250 T CB 0.122 68.989 68.868 -0.002 0.000 0.914 250 T HN 0.181 nan 8.240 nan 0.000 0.539 251 L N 3.791 125.033 121.223 0.032 0.000 2.417 251 L HA 0.432 4.771 4.340 -0.001 0.000 0.268 251 L C 0.891 177.793 176.870 0.053 0.000 1.158 251 L CA 0.206 55.075 54.840 0.049 0.000 0.819 251 L CB 0.771 42.877 42.059 0.078 0.000 1.112 251 L HN 0.892 nan 8.230 nan 0.000 0.458 252 S N 0.319 116.049 115.700 0.050 0.000 2.667 252 S HA 0.818 5.288 4.470 -0.001 0.000 0.292 252 S C 0.289 174.908 174.600 0.031 0.000 1.126 252 S CA -0.146 58.085 58.200 0.052 0.000 0.881 252 S CB 1.734 64.971 63.200 0.062 0.000 1.132 252 S HN 0.603 nan 8.310 nan 0.000 0.492 253 A N -0.331 122.491 122.820 0.003 0.000 2.044 253 A HA 0.353 4.673 4.320 -0.001 0.000 0.213 253 A C 0.602 178.002 177.584 -0.306 0.000 1.169 253 A CA 0.260 52.198 52.037 -0.164 0.000 0.724 253 A CB -0.481 18.362 19.000 -0.262 0.000 0.840 253 A HN 0.812 nan 8.150 nan 0.000 0.463 254 Y N -0.204 120.124 120.300 0.048 0.000 2.682 254 Y HA 0.374 4.924 4.550 -0.001 0.000 0.251 254 Y C 1.479 177.397 175.900 0.030 0.000 1.172 254 Y CA -0.740 57.383 58.100 0.040 0.000 1.186 254 Y CB 0.059 38.542 38.460 0.038 0.000 1.216 254 Y HN 0.257 nan 8.280 nan 0.000 0.540 255 G N 0.213 109.089 108.800 0.126 0.000 2.636 255 G HA2 0.426 4.386 3.960 -0.001 0.000 0.246 255 G HA3 0.426 4.386 3.960 -0.001 0.000 0.246 255 G C 0.336 175.275 174.900 0.064 0.000 1.216 255 G CA 0.414 45.567 45.100 0.087 0.000 0.854 255 G HN 0.354 nan 8.290 nan 0.000 0.572 256 G N -2.129 106.704 108.800 0.054 0.000 2.949 256 G HA2 0.908 4.868 3.960 -0.001 0.000 0.285 256 G HA3 0.908 4.868 3.960 -0.001 0.000 0.285 256 G C -0.075 174.845 174.900 0.035 0.000 1.395 256 G CA 0.041 45.164 45.100 0.038 0.000 0.901 256 G HN 2.044 nan 8.290 nan 0.000 0.519 257 G N -1.564 107.246 108.800 0.016 0.000 2.408 257 G HA2 0.220 4.179 3.960 -0.001 0.000 0.682 257 G HA3 0.220 4.179 3.960 -0.001 0.000 0.682 257 G C 0.442 175.314 174.900 -0.047 0.000 1.303 257 G CA 0.205 45.312 45.100 0.011 0.000 0.966 257 G HN 1.388 nan 8.290 nan 0.000 0.560 258 I N -0.576 119.921 120.570 -0.122 0.000 2.439 258 I HA 0.282 4.452 4.170 -0.001 0.000 0.251 258 I C 1.379 177.227 176.117 -0.449 0.000 1.139 258 I CA 0.885 61.980 61.300 -0.342 0.000 1.438 258 I CB -0.311 37.379 38.000 -0.515 0.000 1.085 258 I HN 0.354 nan 8.210 nan 0.000 0.427 259 F N 1.566 121.507 119.950 -0.014 0.000 2.983 259 F HA 0.565 5.091 4.527 -0.001 0.000 0.307 259 F C 1.093 176.863 175.800 -0.049 0.000 1.218 259 F CA -0.508 57.478 58.000 -0.022 0.000 1.323 259 F CB -1.060 37.937 39.000 -0.005 0.000 0.989 259 F HN -0.072 nan 8.300 nan 0.000 0.509 260 A N 0.863 123.706 122.820 0.038 0.000 2.616 260 A HA 0.049 4.369 4.320 -0.001 0.000 0.234 260 A C 1.455 178.980 177.584 -0.098 0.000 1.024 260 A CA 0.698 52.726 52.037 -0.016 0.000 0.758 260 A CB -0.077 18.899 19.000 -0.040 0.000 0.939 260 A HN 0.828 nan 8.150 nan 0.000 0.510 261 K N -0.851 119.516 120.400 -0.054 0.000 3.870 261 K HA -0.298 4.022 4.320 -0.001 0.000 0.370 261 K C 1.447 178.014 176.600 -0.054 0.000 0.607 261 K CA 2.605 58.847 56.287 -0.075 0.000 1.617 261 K CB -1.891 30.519 32.500 -0.149 0.000 1.221 261 K HN 1.107 nan 8.250 nan 0.000 0.485 262 T N -2.430 112.082 114.554 -0.069 0.000 3.042 262 T HA 0.413 4.763 4.350 -0.001 0.000 0.245 262 T C 0.940 175.733 174.700 0.156 0.000 1.029 262 T CA 0.929 63.048 62.100 0.031 0.000 1.120 262 T CB 0.934 69.807 68.868 0.009 0.000 0.917 262 T HN 0.944 nan 8.240 nan 0.000 0.467 263 G N -0.303 108.579 108.800 0.137 0.000 2.555 263 G HA2 0.378 4.338 3.960 -0.001 0.000 0.686 263 G HA3 0.378 4.338 3.960 -0.001 0.000 0.686 263 G C -0.249 174.637 174.900 -0.024 0.000 1.275 263 G CA -0.576 44.568 45.100 0.072 0.000 0.871 263 G HN 0.883 nan 8.290 nan 0.000 0.603 264 G N -0.968 107.572 108.800 -0.434 0.000 2.400 264 G HA2 0.771 4.731 3.960 -0.001 0.000 0.333 264 G HA3 0.771 4.731 3.960 -0.001 0.000 0.333 264 G C -1.280 173.189 174.900 -0.718 0.000 1.143 264 G CA -0.636 44.017 45.100 -0.744 0.000 0.914 264 G HN 0.807 nan 8.290 nan 0.000 0.480 265 Y N 0.005 120.194 120.300 -0.185 0.000 2.477 265 Y HA 0.376 4.925 4.550 -0.001 0.000 0.347 265 Y C 0.016 175.873 175.900 -0.072 0.000 0.981 265 Y CA -0.946 57.112 58.100 -0.071 0.000 1.033 265 Y CB 2.553 41.006 38.460 -0.011 0.000 1.245 265 Y HN 0.379 nan 8.280 nan 0.000 0.455 266 L N 4.609 125.859 121.223 0.045 0.000 2.312 266 L HA 0.443 4.782 4.340 -0.001 0.000 0.287 266 L C -1.231 175.677 176.870 0.063 0.000 1.091 266 L CA -0.440 54.415 54.840 0.025 0.000 0.846 266 L CB -0.185 41.869 42.059 -0.009 0.000 1.219 266 L HN 0.448 nan 8.230 nan 0.000 0.439 267 V N 4.690 124.642 119.914 0.063 0.000 2.417 267 V HA 0.281 4.401 4.120 -0.001 0.000 0.291 267 V C 0.441 176.557 176.094 0.036 0.000 1.024 267 V CA -0.942 61.390 62.300 0.054 0.000 0.861 267 V CB 1.355 33.212 31.823 0.057 0.000 0.985 267 V HN 0.814 nan 8.190 nan 0.000 0.436 268 N N 4.139 122.855 118.700 0.027 0.000 2.701 268 N HA -0.255 4.484 4.740 -0.001 0.000 0.252 268 N C 1.236 176.758 175.510 0.020 0.000 1.002 268 N CA 1.514 54.576 53.050 0.020 0.000 0.758 268 N CB -0.827 37.672 38.487 0.019 0.000 0.937 268 N HN 1.478 nan 8.380 nan 0.000 0.538 269 G N -2.012 106.800 108.800 0.019 0.000 2.234 269 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.235 269 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.235 269 G C -0.083 174.831 174.900 0.023 0.000 0.997 269 G CA 0.716 45.827 45.100 0.018 0.000 0.623 269 G HN 0.547 nan 8.290 nan 0.000 0.514 270 K N 0.989 121.408 120.400 0.031 0.000 2.375 270 K HA 0.674 4.994 4.320 -0.001 0.000 0.249 270 K C -0.024 176.608 176.600 0.053 0.000 0.942 270 K CA -0.137 56.176 56.287 0.043 0.000 0.806 270 K CB 1.824 34.353 32.500 0.049 0.000 1.227 270 K HN 0.350 nan 8.250 nan 0.000 0.430 271 T N -0.260 114.333 114.554 0.067 0.000 2.817 271 T HA 0.611 4.961 4.350 -0.001 0.000 0.293 271 T C -0.152 174.646 174.700 0.163 0.000 0.964 271 T CA -0.813 61.327 62.100 0.066 0.000 1.085 271 T CB 0.379 69.276 68.868 0.049 0.000 0.921 271 T HN 0.791 nan 8.240 nan 0.000 0.502 272 R N 1.269 121.859 120.500 0.151 0.000 2.766 272 R HA 0.599 4.939 4.340 -0.001 0.000 0.270 272 R C -1.022 175.427 176.300 0.249 0.000 1.035 272 R CA -1.308 54.931 56.100 0.233 0.000 0.911 272 R CB 1.364 31.749 30.300 0.141 0.000 1.243 272 R HN 0.729 nan 8.270 nan 0.000 0.460 273 K N 0.971 121.538 120.400 0.278 0.000 2.240 273 K HA 0.475 4.794 4.320 -0.001 0.000 0.237 273 K C -0.562 176.147 176.600 0.181 0.000 1.027 273 K CA -0.930 55.512 56.287 0.258 0.000 0.937 273 K CB 0.928 33.572 32.500 0.241 0.000 1.171 273 K HN 0.389 nan 8.250 nan 0.000 0.479 274 L N 1.216 122.531 121.223 0.154 0.000 2.375 274 L HA 0.217 4.556 4.340 -0.001 0.000 0.271 274 L C 0.772 177.781 176.870 0.231 0.000 1.107 274 L CA -0.897 54.019 54.840 0.126 0.000 0.806 274 L CB 0.771 42.858 42.059 0.046 0.000 1.146 274 L HN 0.647 nan 8.230 nan 0.000 0.447 275 H N 3.285 122.422 119.070 0.112 0.000 2.505 275 H HA 0.173 4.729 4.556 -0.001 0.000 0.355 275 H C -2.055 173.342 175.328 0.114 0.000 1.179 275 H CA -1.720 54.401 56.048 0.122 0.000 1.343 275 H CB 2.127 31.912 29.762 0.038 0.000 1.501 275 H HN 0.294 nan 8.280 nan 0.000 0.569 276 P HA -0.160 nan 4.420 nan 0.000 0.216 276 P C 1.498 178.786 177.300 -0.019 0.000 1.153 276 P CA 1.826 64.787 63.100 -0.231 0.000 0.858 276 P CB 0.131 31.596 31.700 -0.392 0.000 0.789 277 R N 0.454 121.128 120.500 0.289 0.000 2.096 277 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 277 R C 1.973 178.292 176.300 0.032 0.000 1.127 277 R CA 1.657 57.864 56.100 0.180 0.000 0.968 277 R CB -0.730 29.695 30.300 0.208 0.000 0.861 277 R HN 0.233 nan 8.270 nan 0.000 0.440 278 E N -0.911 119.336 120.200 0.079 0.000 2.152 278 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 278 E C 2.077 178.609 176.600 -0.114 0.000 0.983 278 E CA 1.149 57.536 56.400 -0.021 0.000 0.818 278 E CB -0.110 29.593 29.700 0.005 0.000 0.758 278 E HN 0.371 nan 8.360 nan 0.000 0.467 279 C N 0.925 120.132 119.300 -0.154 0.000 2.446 279 C HA -0.065 4.395 4.460 -0.001 0.000 0.277 279 C C 2.939 177.564 174.990 -0.609 0.000 1.275 279 C CA 0.817 59.661 59.018 -0.290 0.000 1.727 279 C CB -0.893 26.720 27.740 -0.212 0.000 2.010 279 C HN 0.536 nan 8.230 nan 0.000 0.486 280 A N 0.854 123.194 122.820 -0.800 0.000 1.865 280 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 280 A C 2.213 179.660 177.584 -0.230 0.000 1.191 280 A CA 1.699 53.282 52.037 -0.755 0.000 0.623 280 A CB -0.581 18.194 19.000 -0.375 0.000 0.826 280 A HN 0.668 nan 8.150 nan 0.000 0.444 281 R N -0.425 119.988 120.500 -0.144 0.000 2.083 281 R HA -0.130 4.209 4.340 -0.001 0.000 0.237 281 R C 1.974 178.239 176.300 -0.057 0.000 1.137 281 R CA 1.764 57.828 56.100 -0.060 0.000 0.951 281 R CB -0.799 29.470 30.300 -0.052 0.000 0.851 281 R HN 0.604 nan 8.270 nan 0.000 0.434 282 V N -1.746 118.113 119.914 -0.091 0.000 3.241 282 V HA -0.035 4.085 4.120 -0.001 0.000 0.269 282 V C 1.544 177.623 176.094 -0.026 0.000 1.151 282 V CA 1.247 63.507 62.300 -0.066 0.000 1.158 282 V CB -0.163 31.610 31.823 -0.082 0.000 0.764 282 V HN 0.183 nan 8.190 nan 0.000 0.508 283 M N 0.485 120.087 119.600 0.003 0.000 2.337 283 M HA 0.428 4.908 4.480 -0.001 0.000 0.256 283 M C 1.629 177.992 176.300 0.106 0.000 1.075 283 M CA 0.815 56.183 55.300 0.112 0.000 1.024 283 M CB 0.072 32.837 32.600 0.276 0.000 1.429 283 M HN 0.700 nan 8.290 nan 0.000 0.497 284 G N 0.635 109.469 108.800 0.057 0.000 2.132 284 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.234 284 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.234 284 G C -0.403 174.475 174.900 -0.037 0.000 0.989 284 G CA -0.323 44.767 45.100 -0.017 0.000 0.676 284 G HN 0.412 nan 8.290 nan 0.000 0.522 285 Y N 1.720 121.983 120.300 -0.062 0.000 2.304 285 Y HA 0.466 5.016 4.550 -0.001 0.000 0.328 285 Y C -1.082 174.814 175.900 -0.007 0.000 1.123 285 Y CA -1.732 56.342 58.100 -0.043 0.000 1.218 285 Y CB 0.995 39.441 38.460 -0.023 0.000 1.207 285 Y HN 0.055 nan 8.280 nan 0.000 0.495 286 P HA 0.023 nan 4.420 nan 0.000 0.272 286 P C -0.394 176.996 177.300 0.151 0.000 1.223 286 P CA -0.136 63.032 63.100 0.113 0.000 0.784 286 P CB 1.185 32.937 31.700 0.087 0.000 0.923 287 D N 0.206 120.664 120.400 0.096 0.000 2.351 287 D HA -0.125 4.515 4.640 -0.001 0.000 0.216 287 D C 1.659 178.017 176.300 0.097 0.000 0.968 287 D CA 1.422 55.474 54.000 0.087 0.000 0.899 287 D CB -0.312 40.517 40.800 0.048 0.000 0.907 287 D HN 0.386 nan 8.370 nan 0.000 0.514 288 S N -1.119 114.644 115.700 0.104 0.000 2.593 288 S HA -0.050 4.420 4.470 -0.001 0.000 0.217 288 S C 0.580 175.246 174.600 0.111 0.000 0.966 288 S CA -0.552 57.696 58.200 0.080 0.000 0.914 288 S CB -0.425 62.806 63.200 0.052 0.000 0.776 288 S HN 0.219 nan 8.310 nan 0.000 0.523 289 Y N 3.719 124.054 120.300 0.059 0.000 2.465 289 Y HA 0.315 4.865 4.550 -0.001 0.000 0.331 289 Y C 0.138 176.064 175.900 0.043 0.000 1.102 289 Y CA -0.750 57.387 58.100 0.062 0.000 1.358 289 Y CB 0.414 38.992 38.460 0.197 0.000 1.213 289 Y HN 0.055 nan 8.280 nan 0.000 0.525 290 K N 6.478 126.642 120.400 -0.394 0.000 2.312 290 K HA 0.364 4.684 4.320 -0.001 0.000 0.287 290 K C -0.487 175.935 176.600 -0.297 0.000 1.062 290 K CA -0.677 55.448 56.287 -0.270 0.000 0.934 290 K CB 0.731 33.073 32.500 -0.264 0.000 1.027 290 K HN 0.560 nan 8.250 nan 0.000 0.478 291 V N 0.082 119.955 119.914 -0.069 0.000 3.083 291 V HA 0.152 4.272 4.120 -0.001 0.000 0.306 291 V C 0.513 176.597 176.094 -0.017 0.000 1.077 291 V CA -0.738 61.569 62.300 0.011 0.000 1.073 291 V CB 1.046 32.944 31.823 0.123 0.000 1.081 291 V HN 0.741 nan 8.190 nan 0.000 0.474 292 H N 4.501 123.527 119.070 -0.075 0.000 2.815 292 H HA 0.216 4.772 4.556 -0.001 0.000 0.350 292 H C -1.556 173.731 175.328 -0.069 0.000 1.080 292 H CA -0.862 55.147 56.048 -0.066 0.000 1.433 292 H CB 1.938 31.665 29.762 -0.058 0.000 1.432 292 H HN 0.614 nan 8.280 nan 0.000 0.592 293 P HA -0.118 nan 4.420 nan 0.000 0.222 293 P C 0.479 177.750 177.300 -0.050 0.000 1.147 293 P CA 0.612 63.612 63.100 -0.167 0.000 0.790 293 P CB 0.280 31.847 31.700 -0.222 0.000 0.780 294 S N -0.387 115.376 115.700 0.106 0.000 2.439 294 S HA 0.203 4.673 4.470 -0.001 0.000 0.282 294 S C 1.234 175.824 174.600 -0.017 0.000 1.170 294 S CA -0.367 57.870 58.200 0.062 0.000 1.054 294 S CB -0.002 63.232 63.200 0.057 0.000 0.956 294 S HN -0.020 nan 8.310 nan 0.000 0.490 295 T N 4.239 118.742 114.554 -0.085 0.000 2.665 295 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 295 T C 2.063 176.641 174.700 -0.204 0.000 1.035 295 T CA 1.988 63.964 62.100 -0.206 0.000 1.151 295 T CB -0.514 68.270 68.868 -0.139 0.000 0.862 295 T HN 0.663 nan 8.240 nan 0.000 0.438 296 S N 0.233 115.896 115.700 -0.062 0.000 2.370 296 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 296 S C 2.189 176.754 174.600 -0.058 0.000 1.033 296 S CA 1.068 59.270 58.200 0.003 0.000 1.011 296 S CB -0.295 62.893 63.200 -0.020 0.000 0.852 296 S HN 0.373 nan 8.310 nan 0.000 0.457 297 Q N 0.479 120.184 119.800 -0.158 0.000 2.172 297 Q HA 0.113 4.452 4.340 -0.001 0.000 0.200 297 Q C 2.417 178.304 176.000 -0.189 0.000 0.964 297 Q CA 1.226 56.884 55.803 -0.242 0.000 0.855 297 Q CB -0.752 27.693 28.738 -0.487 0.000 0.918 297 Q HN 0.636 nan 8.270 nan 0.000 0.444 298 A N 0.074 122.799 122.820 -0.158 0.000 1.898 298 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 298 A C 1.814 179.372 177.584 -0.044 0.000 1.181 298 A CA 1.077 53.027 52.037 -0.146 0.000 0.620 298 A CB -0.761 18.154 19.000 -0.141 0.000 0.819 298 A HN 0.259 nan 8.150 nan 0.000 0.442 299 Y N 0.243 120.558 120.300 0.026 0.000 2.165 299 Y HA -0.205 4.344 4.550 -0.001 0.000 0.286 299 Y C 2.401 178.303 175.900 0.004 0.000 1.155 299 Y CA 1.551 59.686 58.100 0.058 0.000 1.164 299 Y CB -0.495 37.980 38.460 0.024 0.000 0.978 299 Y HN 0.373 nan 8.280 nan 0.000 0.513 300 K N 0.273 120.727 120.400 0.090 0.000 2.026 300 K HA -0.258 4.061 4.320 -0.001 0.000 0.208 300 K C 2.025 178.581 176.600 -0.073 0.000 1.048 300 K CA 1.918 58.166 56.287 -0.064 0.000 0.929 300 K CB -0.192 32.217 32.500 -0.151 0.000 0.713 300 K HN 0.389 nan 8.250 nan 0.000 0.439 301 Q N -0.662 119.069 119.800 -0.115 0.000 2.096 301 Q HA -0.168 4.172 4.340 -0.001 0.000 0.204 301 Q C 1.941 177.804 176.000 -0.229 0.000 0.982 301 Q CA 1.826 57.511 55.803 -0.197 0.000 0.850 301 Q CB -0.116 28.436 28.738 -0.311 0.000 0.901 301 Q HN 0.286 nan 8.270 nan 0.000 0.422 302 F N -0.473 119.478 119.950 0.002 0.000 2.407 302 F HA 0.033 4.560 4.527 -0.001 0.000 0.299 302 F C 2.152 177.969 175.800 0.027 0.000 1.097 302 F CA 0.943 58.940 58.000 -0.004 0.000 1.422 302 F CB -0.572 38.422 39.000 -0.011 0.000 1.067 302 F HN 0.097 nan 8.300 nan 0.000 0.539 303 G N -0.335 108.564 108.800 0.164 0.000 2.408 303 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 303 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 303 G C 1.613 176.556 174.900 0.071 0.000 1.150 303 G CA 0.635 45.795 45.100 0.100 0.000 0.776 303 G HN 0.212 nan 8.290 nan 0.000 0.542 304 N N 0.014 118.742 118.700 0.047 0.000 2.467 304 N HA 0.079 4.819 4.740 -0.001 0.000 0.184 304 N C 1.084 176.638 175.510 0.073 0.000 1.106 304 N CA 0.091 53.173 53.050 0.053 0.000 0.892 304 N CB 0.316 38.831 38.487 0.047 0.000 0.969 304 N HN 0.232 nan 8.380 nan 0.000 0.454 305 S N -0.316 115.446 115.700 0.103 0.000 2.661 305 S HA 0.455 4.924 4.470 -0.001 0.000 0.265 305 S C 0.067 174.740 174.600 0.121 0.000 1.225 305 S CA -0.707 57.578 58.200 0.142 0.000 0.986 305 S CB 0.727 64.055 63.200 0.213 0.000 1.008 305 S HN 0.007 nan 8.310 nan 0.000 0.565 306 V N 0.335 120.306 119.914 0.095 0.000 2.732 306 V HA 0.684 4.804 4.120 -0.001 0.000 0.310 306 V C -0.347 175.757 176.094 0.017 0.000 1.053 306 V CA -0.926 61.372 62.300 -0.003 0.000 0.957 306 V CB 1.313 33.015 31.823 -0.202 0.000 1.018 306 V HN 0.525 nan 8.190 nan 0.000 0.452 307 V N 5.240 125.151 119.914 -0.004 0.000 2.397 307 V HA 0.103 4.223 4.120 -0.001 0.000 0.262 307 V C 1.610 177.622 176.094 -0.137 0.000 1.047 307 V CA -0.217 62.070 62.300 -0.022 0.000 1.003 307 V CB 0.206 32.036 31.823 0.011 0.000 1.037 307 V HN 0.804 nan 8.190 nan 0.000 0.480 308 I N 4.359 124.789 120.570 -0.234 0.000 2.113 308 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 308 I C 2.158 178.125 176.117 -0.251 0.000 1.064 308 I CA 1.698 62.813 61.300 -0.308 0.000 1.320 308 I CB -1.392 36.364 38.000 -0.407 0.000 1.028 308 I HN 0.612 nan 8.210 nan 0.000 0.406 309 N N 1.046 119.622 118.700 -0.207 0.000 2.091 309 N HA -0.160 4.580 4.740 -0.001 0.000 0.193 309 N C 1.934 177.275 175.510 -0.283 0.000 1.021 309 N CA 1.306 54.209 53.050 -0.244 0.000 0.862 309 N CB -0.919 37.505 38.487 -0.105 0.000 1.018 309 N HN 0.258 nan 8.380 nan 0.000 0.429 310 V N 0.377 120.205 119.914 -0.143 0.000 2.427 310 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 310 V C 2.118 178.065 176.094 -0.245 0.000 1.051 310 V CA 1.049 63.252 62.300 -0.161 0.000 1.048 310 V CB -0.460 31.259 31.823 -0.173 0.000 0.666 310 V HN 0.179 nan 8.190 nan 0.000 0.456 311 L N -0.460 120.618 121.223 -0.242 0.000 2.093 311 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 311 L C 2.544 179.352 176.870 -0.103 0.000 1.085 311 L CA 1.735 56.470 54.840 -0.175 0.000 0.755 311 L CB -0.728 41.152 42.059 -0.298 0.000 0.904 311 L HN 0.350 nan 8.230 nan 0.000 0.435 312 Q N -1.852 117.825 119.800 -0.205 0.000 2.050 312 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 312 Q C 2.215 178.119 176.000 -0.159 0.000 0.980 312 Q CA 1.717 57.395 55.803 -0.208 0.000 0.840 312 Q CB -0.302 28.232 28.738 -0.339 0.000 0.898 312 Q HN 0.433 nan 8.270 nan 0.000 0.424 313 Y N 0.641 120.908 120.300 -0.055 0.000 2.181 313 Y HA -0.188 4.361 4.550 -0.001 0.000 0.288 313 Y C 2.074 177.941 175.900 -0.054 0.000 1.146 313 Y CA 0.771 58.838 58.100 -0.056 0.000 1.164 313 Y CB -0.359 38.055 38.460 -0.077 0.000 0.982 313 Y HN 0.108 nan 8.280 nan 0.000 0.515 314 I N -0.838 119.755 120.570 0.038 0.000 2.353 314 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 314 I C 2.492 178.604 176.117 -0.010 0.000 1.119 314 I CA 1.043 62.330 61.300 -0.021 0.000 1.417 314 I CB -0.598 37.348 38.000 -0.090 0.000 1.078 314 I HN 0.139 nan 8.210 nan 0.000 0.421 315 A N 0.110 122.950 122.820 0.033 0.000 1.969 315 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 315 A C 2.256 179.879 177.584 0.066 0.000 1.169 315 A CA 1.245 53.302 52.037 0.034 0.000 0.635 315 A CB -0.858 18.180 19.000 0.065 0.000 0.810 315 A HN 0.498 nan 8.150 nan 0.000 0.445 316 Y N 1.358 121.650 120.300 -0.013 0.000 2.200 316 Y HA -0.206 4.344 4.550 -0.001 0.000 0.290 316 Y C 2.130 178.021 175.900 -0.014 0.000 1.137 316 Y CA 2.070 60.168 58.100 -0.004 0.000 1.163 316 Y CB -0.175 38.294 38.460 0.015 0.000 0.988 316 Y HN 0.348 nan 8.280 nan 0.000 0.518 317 N N 0.421 119.220 118.700 0.165 0.000 2.142 317 N HA -0.171 4.569 4.740 -0.001 0.000 0.186 317 N C 1.942 177.489 175.510 0.063 0.000 1.023 317 N CA 1.789 54.847 53.050 0.013 0.000 0.852 317 N CB -0.486 37.867 38.487 -0.222 0.000 0.998 317 N HN 0.416 nan 8.380 nan 0.000 0.424 318 I N 0.471 121.141 120.570 0.167 0.000 2.163 318 I HA -0.222 3.948 4.170 -0.001 0.000 0.243 318 I C 2.339 178.539 176.117 0.138 0.000 1.085 318 I CA 1.455 62.903 61.300 0.246 0.000 1.347 318 I CB -0.666 37.357 38.000 0.038 0.000 1.044 318 I HN 0.186 nan 8.210 nan 0.000 0.408 319 G N -0.082 108.726 108.800 0.013 0.000 2.421 319 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 319 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 319 G C 1.737 176.588 174.900 -0.082 0.000 1.171 319 G CA 0.970 46.036 45.100 -0.057 0.000 0.775 319 G HN 0.377 nan 8.290 nan 0.000 0.543 320 S N 0.970 116.589 115.700 -0.135 0.000 2.374 320 S HA -0.144 4.326 4.470 -0.001 0.000 0.227 320 S C 2.683 177.258 174.600 -0.042 0.000 1.037 320 S CA 1.598 59.734 58.200 -0.107 0.000 1.024 320 S CB -0.275 62.870 63.200 -0.091 0.000 0.861 320 S HN 0.378 nan 8.310 nan 0.000 0.456 321 S N 1.332 117.012 115.700 -0.033 0.000 2.406 321 S HA 0.167 4.637 4.470 -0.001 0.000 0.228 321 S C 1.713 176.316 174.600 0.005 0.000 1.020 321 S CA 0.572 58.743 58.200 -0.048 0.000 0.965 321 S CB -0.257 62.880 63.200 -0.104 0.000 0.798 321 S HN 0.365 nan 8.310 nan 0.000 0.488 322 L N 1.483 122.731 121.223 0.042 0.000 2.217 322 L HA 0.030 4.369 4.340 -0.001 0.000 0.211 322 L C 1.356 178.249 176.870 0.038 0.000 1.107 322 L CA 0.685 55.559 54.840 0.057 0.000 0.783 322 L CB -0.408 41.709 42.059 0.096 0.000 0.919 322 L HN 0.239 nan 8.230 nan 0.000 0.442 323 N N -0.292 118.428 118.700 0.034 0.000 2.398 323 N HA -0.022 4.717 4.740 -0.001 0.000 0.188 323 N C -0.088 175.460 175.510 0.062 0.000 1.122 323 N CA 0.242 53.306 53.050 0.023 0.000 0.866 323 N CB 0.168 38.652 38.487 -0.005 0.000 0.970 323 N HN 0.092 nan 8.380 nan 0.000 0.462 324 F N 2.017 121.920 119.950 -0.079 0.000 2.351 324 F HA 0.251 4.778 4.527 -0.000 0.000 0.362 324 F C -0.148 175.593 175.800 -0.098 0.000 1.131 324 F CA -0.718 57.230 58.000 -0.086 0.000 1.187 324 F CB 0.169 39.120 39.000 -0.082 0.000 1.434 324 F HN -0.279 nan 8.300 nan 0.000 0.553 325 K N 6.896 127.081 120.400 -0.358 0.000 2.762 325 K HA 0.291 4.611 4.320 -0.001 0.000 0.180 325 K C -2.305 173.975 176.600 -0.533 0.000 1.067 325 K CA -1.447 54.623 56.287 -0.360 0.000 0.973 325 K CB 0.416 32.773 32.500 -0.237 0.000 1.290 325 K HN 0.385 nan 8.250 nan 0.000 0.604 326 P HA 0.111 nan 4.420 nan 0.000 0.275 326 P C -0.491 176.535 177.300 -0.457 0.000 1.266 326 P CA -0.299 62.462 63.100 -0.565 0.000 0.793 326 P CB 0.622 32.002 31.700 -0.534 0.000 1.074 327 Y N 0.000 120.221 120.300 -0.132 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.050 58.100 -0.083 0.000 1.940 327 Y CB 0.000 38.422 38.460 -0.063 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758