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 3h5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTEXN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKVVADLYGS EKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGNRM DATA SEQUENCE LEHHHHHH 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 D N 3.474 123.836 120.400 -0.064 0.000 2.255 2 D HA 0.427 5.067 4.640 -0.000 0.000 0.249 2 D C -1.167 175.052 176.300 -0.135 0.000 1.078 2 D CA 0.495 54.525 54.000 0.050 0.000 0.896 2 D CB 0.814 41.650 40.800 0.059 0.000 1.194 2 D HN 0.500 nan 8.370 nan 0.000 0.429 3 Y N 0.399 120.866 120.300 0.278 0.000 2.487 3 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 3 Y C 0.138 176.195 175.900 0.261 0.000 1.076 3 Y CA -0.942 57.262 58.100 0.174 0.000 1.115 3 Y CB 1.982 40.457 38.460 0.026 0.000 1.235 3 Y HN 0.221 nan 8.280 nan 0.000 0.468 4 I N 2.406 123.134 120.570 0.264 0.000 2.769 4 I HA 0.365 4.534 4.170 -0.000 0.000 0.298 4 I C -1.651 174.555 176.117 0.148 0.000 1.128 4 I CA -1.174 60.260 61.300 0.223 0.000 1.031 4 I CB 1.483 39.566 38.000 0.138 0.000 1.235 4 I HN 0.518 nan 8.210 nan 0.000 0.423 5 L N 6.323 127.626 121.223 0.134 0.000 2.410 5 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 5 L C 0.629 177.464 176.870 -0.058 0.000 1.152 5 L CA 0.510 55.376 54.840 0.043 0.000 0.855 5 L CB 0.777 42.864 42.059 0.046 0.000 1.129 5 L HN 0.677 nan 8.230 nan 0.000 0.463 6 G N 3.443 112.119 108.800 -0.207 0.000 2.432 6 G HA2 0.078 4.038 3.960 -0.000 0.000 0.239 6 G HA3 0.078 4.038 3.960 -0.000 0.000 0.239 6 G C 0.570 175.114 174.900 -0.593 0.000 1.291 6 G CA -0.440 44.302 45.100 -0.597 0.000 0.863 6 G HN 0.776 nan 8.290 nan 0.000 0.560 7 R N 0.778 121.085 120.500 -0.321 0.000 2.323 7 R HA 0.020 4.360 4.340 -0.000 0.000 0.198 7 R C 1.270 177.536 176.300 -0.057 0.000 0.988 7 R CA 0.770 56.808 56.100 -0.103 0.000 1.041 7 R CB -0.331 29.997 30.300 0.048 0.000 0.926 7 R HN 0.838 nan 8.270 nan 0.000 0.476 8 Y N -2.858 117.503 120.300 0.102 0.000 2.485 8 Y HA 0.318 4.867 4.550 -0.000 0.000 0.260 8 Y C 0.342 176.297 175.900 0.092 0.000 1.173 8 Y CA -1.087 57.074 58.100 0.101 0.000 1.252 8 Y CB -0.320 38.214 38.460 0.123 0.000 1.123 8 Y HN -0.163 nan 8.280 nan 0.000 0.524 9 V N 1.856 121.683 119.914 -0.145 0.000 2.498 9 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 9 V C -0.490 175.570 176.094 -0.056 0.000 1.048 9 V CA -0.726 61.520 62.300 -0.090 0.000 0.967 9 V CB 1.321 33.017 31.823 -0.213 0.000 0.988 9 V HN 0.329 nan 8.190 nan 0.000 0.473 10 K N 5.386 125.763 120.400 -0.040 0.000 2.328 10 K HA 0.707 5.027 4.320 -0.000 0.000 0.246 10 K C -1.338 175.257 176.600 -0.008 0.000 0.955 10 K CA -0.819 55.466 56.287 -0.003 0.000 0.817 10 K CB 2.375 34.895 32.500 0.033 0.000 1.208 10 K HN 0.748 nan 8.250 nan 0.000 0.432 11 I N 1.382 121.978 120.570 0.042 0.000 2.608 11 I HA 0.582 4.752 4.170 -0.000 0.000 0.295 11 I C -1.064 175.178 176.117 0.207 0.000 1.049 11 I CA -0.567 60.807 61.300 0.123 0.000 1.063 11 I CB 2.189 40.225 38.000 0.060 0.000 1.248 11 I HN 0.692 nan 8.210 nan 0.000 0.424 12 A N 4.041 127.064 122.820 0.338 0.000 2.574 12 A HA 0.766 5.086 4.320 -0.000 0.000 0.297 12 A C -1.166 176.559 177.584 0.235 0.000 1.062 12 A CA -0.706 51.498 52.037 0.278 0.000 0.686 12 A CB 1.669 20.743 19.000 0.124 0.000 1.285 12 A HN 0.597 nan 8.150 nan 0.000 0.403 13 R N 0.866 121.446 120.500 0.133 0.000 2.401 13 R HA 0.545 4.885 4.340 -0.000 0.000 0.299 13 R C -1.354 174.933 176.300 -0.023 0.000 1.064 13 R CA 0.424 56.432 56.100 -0.153 0.000 1.000 13 R CB -0.324 29.979 30.300 0.005 0.000 0.973 13 R HN 0.965 nan 8.270 nan 0.000 0.438 14 Y N 3.895 124.019 120.300 -0.293 0.000 2.337 14 Y HA 0.385 4.935 4.550 -0.000 0.000 0.318 14 Y C 0.157 176.000 175.900 -0.096 0.000 1.258 14 Y CA 0.311 58.313 58.100 -0.164 0.000 1.132 14 Y CB 0.688 39.066 38.460 -0.137 0.000 1.307 14 Y HN 0.931 nan 8.280 nan 0.000 0.428 15 G N 3.004 111.529 108.800 -0.457 0.000 2.527 15 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.268 15 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.268 15 G C 0.928 175.781 174.900 -0.077 0.000 1.175 15 G CA 0.749 45.689 45.100 -0.266 0.000 0.962 15 G HN 1.748 nan 8.290 nan 0.000 0.560 16 S N -0.214 115.503 115.700 0.028 0.000 2.439 16 S HA 0.430 4.900 4.470 -0.000 0.000 0.224 16 S C 1.809 176.352 174.600 -0.095 0.000 1.029 16 S CA 1.498 59.676 58.200 -0.037 0.000 0.946 16 S CB -0.045 63.140 63.200 -0.025 0.000 0.797 16 S HN 1.984 nan 8.310 nan 0.000 0.504 17 G N 0.666 109.383 108.800 -0.138 0.000 3.441 17 G HA2 0.664 4.624 3.960 -0.000 0.000 0.195 17 G HA3 0.664 4.624 3.960 -0.000 0.000 0.195 17 G C 0.108 174.640 174.900 -0.613 0.000 1.633 17 G CA -0.198 44.728 45.100 -0.291 0.000 0.895 17 G HN 0.908 nan 8.290 nan 0.000 0.654 18 G N -1.679 106.646 108.800 -0.791 0.000 2.600 18 G HA2 0.515 4.475 3.960 -0.000 0.000 0.293 18 G HA3 0.515 4.475 3.960 -0.000 0.000 0.293 18 G C -1.774 173.056 174.900 -0.117 0.000 1.408 18 G CA -0.817 43.656 45.100 -1.046 0.000 0.782 18 G HN 0.488 nan 8.290 nan 0.000 0.482 19 L N 0.209 121.493 121.223 0.102 0.000 2.317 19 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 19 L C -0.552 176.501 176.870 0.305 0.000 1.024 19 L CA -1.090 53.866 54.840 0.192 0.000 0.810 19 L CB 1.973 44.006 42.059 -0.044 0.000 1.240 19 L HN 0.215 nan 8.230 nan 0.000 0.427 20 V N 2.018 122.053 119.914 0.202 0.000 2.443 20 V HA 0.769 4.889 4.120 -0.000 0.000 0.293 20 V C 0.489 176.443 176.094 -0.235 0.000 1.021 20 V CA 0.244 62.522 62.300 -0.037 0.000 0.848 20 V CB 0.953 32.773 31.823 -0.006 0.000 0.998 20 V HN 1.094 nan 8.190 nan 0.000 0.424 21 G N 3.167 111.802 108.800 -0.275 0.000 3.736 21 G HA2 0.338 4.298 3.960 -0.000 0.000 0.196 21 G HA3 0.338 4.298 3.960 -0.000 0.000 0.196 21 G C 0.655 175.613 174.900 0.097 0.000 1.811 21 G CA 0.197 45.237 45.100 -0.100 0.000 1.175 21 G HN 2.184 nan 8.290 nan 0.000 0.429 22 G N 0.520 109.367 108.800 0.079 0.000 3.177 22 G HA2 0.481 4.441 3.960 -0.000 0.000 0.682 22 G HA3 0.481 4.441 3.960 -0.000 0.000 0.682 22 G C 1.532 176.502 174.900 0.117 0.000 1.002 22 G CA 1.065 46.215 45.100 0.084 0.000 0.910 22 G HN 2.815 nan 8.290 nan 0.000 0.538 23 G N 0.809 109.662 108.800 0.089 0.000 2.582 23 G HA2 0.370 4.329 3.960 -0.000 0.000 0.222 23 G HA3 0.370 4.329 3.960 -0.000 0.000 0.222 23 G C 1.539 176.492 174.900 0.087 0.000 1.311 23 G CA 0.842 46.000 45.100 0.097 0.000 0.915 23 G HN 2.306 nan 8.290 nan 0.000 0.528 24 G N -0.524 108.331 108.800 0.091 0.000 2.470 24 G HA2 0.022 3.982 3.960 -0.000 0.000 0.220 24 G HA3 0.022 3.982 3.960 -0.000 0.000 0.220 24 G C 1.265 176.187 174.900 0.037 0.000 1.121 24 G CA 1.569 46.714 45.100 0.074 0.000 0.766 24 G HN 0.581 nan 8.290 nan 0.000 0.553 25 K N 0.801 121.214 120.400 0.022 0.000 2.469 25 K HA 0.115 4.435 4.320 -0.000 0.000 0.201 25 K C 0.518 177.224 176.600 0.177 0.000 1.028 25 K CA -0.220 56.076 56.287 0.016 0.000 1.170 25 K CB 0.298 32.752 32.500 -0.076 0.000 0.874 25 K HN 0.539 nan 8.250 nan 0.000 0.507 26 E N 1.652 121.948 120.200 0.160 0.000 2.384 26 E HA -0.028 4.322 4.350 -0.000 0.000 0.266 26 E C -0.538 176.182 176.600 0.199 0.000 1.012 26 E CA 0.109 56.618 56.400 0.183 0.000 0.901 26 E CB 0.625 30.378 29.700 0.089 0.000 0.967 26 E HN -0.038 nan 8.360 nan 0.000 0.435 27 Q N 2.890 122.855 119.800 0.277 0.000 2.342 27 Q HA 0.200 4.540 4.340 -0.000 0.000 0.267 27 Q C -1.346 174.858 176.000 0.340 0.000 1.038 27 Q CA -0.761 55.231 55.803 0.315 0.000 0.832 27 Q CB 1.707 30.717 28.738 0.453 0.000 1.323 27 Q HN 0.566 nan 8.270 nan 0.000 0.448 28 Y N 1.773 122.167 120.300 0.155 0.000 2.342 28 Y HA 0.449 4.999 4.550 -0.000 0.000 0.338 28 Y C -1.208 174.779 175.900 0.144 0.000 0.965 28 Y CA -1.039 57.133 58.100 0.120 0.000 1.159 28 Y CB 1.020 39.541 38.460 0.102 0.000 1.157 28 Y HN 0.363 nan 8.280 nan 0.000 0.486 29 V N 7.390 127.188 119.914 -0.194 0.000 2.459 29 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 29 V C 0.268 176.055 176.094 -0.512 0.000 1.029 29 V CA -0.114 62.027 62.300 -0.266 0.000 0.874 29 V CB 1.913 33.703 31.823 -0.056 0.000 0.985 29 V HN 0.972 nan 8.190 nan 0.000 0.438 30 E N 3.502 123.436 120.200 -0.444 0.000 2.057 30 E HA 0.058 4.408 4.350 -0.000 0.000 0.190 30 E C 1.096 177.586 176.600 -0.184 0.000 0.969 30 E CA 0.367 56.537 56.400 -0.384 0.000 0.812 30 E CB 0.066 29.604 29.700 -0.270 0.000 0.777 30 E HN 0.776 nan 8.360 nan 0.000 0.455 31 N N 1.684 120.315 118.700 -0.115 0.000 2.412 31 N HA -0.080 4.660 4.740 -0.000 0.000 0.279 31 N C 0.930 176.440 175.510 0.001 0.000 1.287 31 N CA -0.272 52.748 53.050 -0.050 0.000 0.948 31 N CB 0.381 38.846 38.487 -0.037 0.000 1.255 31 N HN 0.136 nan 8.380 nan 0.000 0.485 32 L N 5.362 126.594 121.223 0.015 0.000 2.261 32 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 32 L C 2.331 179.293 176.870 0.154 0.000 1.114 32 L CA 1.367 56.270 54.840 0.104 0.000 0.777 32 L CB -0.250 41.845 42.059 0.061 0.000 0.910 32 L HN 0.568 nan 8.230 nan 0.000 0.440 33 V N -0.528 119.432 119.914 0.076 0.000 2.233 33 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 33 V C 2.433 178.555 176.094 0.046 0.000 1.050 33 V CA 2.661 64.994 62.300 0.056 0.000 1.010 33 V CB -0.824 31.016 31.823 0.027 0.000 0.637 33 V HN 0.431 nan 8.190 nan 0.000 0.444 34 L N -1.329 119.909 121.223 0.025 0.000 2.083 34 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 34 L C 2.225 179.087 176.870 -0.014 0.000 1.083 34 L CA 2.453 57.280 54.840 -0.023 0.000 0.752 34 L CB -0.751 41.268 42.059 -0.066 0.000 0.899 34 L HN 0.724 nan 8.230 nan 0.000 0.433 35 W N 1.087 122.305 121.300 -0.138 0.000 2.329 35 W HA -0.255 4.405 4.660 -0.000 0.000 0.324 35 W C 2.464 178.932 176.519 -0.084 0.000 1.222 35 W CA 2.411 59.681 57.345 -0.126 0.000 1.270 35 W CB -0.509 28.908 29.460 -0.072 0.000 1.167 35 W HN 0.255 nan 8.180 nan 0.000 0.467 36 E N -0.220 119.961 120.200 -0.032 0.000 2.130 36 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 36 E C 1.868 178.353 176.600 -0.192 0.000 0.998 36 E CA 1.601 57.864 56.400 -0.229 0.000 0.806 36 E CB -0.483 29.196 29.700 -0.036 0.000 0.738 36 E HN 0.269 nan 8.360 nan 0.000 0.459 37 N N 0.710 119.350 118.700 -0.099 0.000 2.084 37 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 37 N C 1.776 177.224 175.510 -0.102 0.000 1.030 37 N CA 0.908 53.918 53.050 -0.066 0.000 0.849 37 N CB -0.214 38.258 38.487 -0.025 0.000 1.012 37 N HN 0.131 nan 8.380 nan 0.000 0.423 38 I N 0.625 121.090 120.570 -0.176 0.000 2.151 38 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 38 I C 2.152 178.167 176.117 -0.171 0.000 1.080 38 I CA 1.057 62.243 61.300 -0.190 0.000 1.339 38 I CB -0.351 37.471 38.000 -0.297 0.000 1.039 38 I HN 0.185 nan 8.210 nan 0.000 0.409 39 I N 0.133 120.513 120.570 -0.315 0.000 2.252 39 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 39 I C 2.292 178.348 176.117 -0.103 0.000 1.102 39 I CA 1.677 62.811 61.300 -0.277 0.000 1.385 39 I CB -0.499 37.199 38.000 -0.503 0.000 1.064 39 I HN 0.012 nan 8.210 nan 0.000 0.414 40 K N 0.415 120.756 120.400 -0.098 0.000 2.001 40 K HA -0.230 4.089 4.320 -0.000 0.000 0.214 40 K C 2.332 179.016 176.600 0.140 0.000 1.050 40 K CA 2.581 58.869 56.287 0.001 0.000 0.934 40 K CB -0.709 31.794 32.500 0.006 0.000 0.718 40 K HN 0.644 nan 8.250 nan 0.000 0.443 41 T N -0.401 114.231 114.554 0.131 0.000 2.867 41 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 41 T C 1.909 176.787 174.700 0.296 0.000 1.057 41 T CA 1.144 63.372 62.100 0.213 0.000 1.136 41 T CB -0.163 68.640 68.868 -0.108 0.000 0.874 41 T HN 0.229 nan 8.240 nan 0.000 0.466 42 A N 0.259 123.193 122.820 0.190 0.000 1.883 42 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 42 A C 2.142 179.873 177.584 0.246 0.000 1.186 42 A CA 1.808 53.968 52.037 0.205 0.000 0.624 42 A CB -1.472 17.573 19.000 0.076 0.000 0.822 42 A HN 0.707 nan 8.150 nan 0.000 0.444 43 Y N 0.256 120.602 120.300 0.076 0.000 2.114 43 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 43 Y C 2.588 178.526 175.900 0.064 0.000 1.165 43 Y CA 1.724 59.854 58.100 0.050 0.000 1.148 43 Y CB -0.790 37.678 38.460 0.013 0.000 0.972 43 Y HN 0.386 nan 8.280 nan 0.000 0.504 44 C N -0.348 119.071 119.300 0.198 0.000 2.409 44 C HA -0.189 4.271 4.460 -0.000 0.000 0.284 44 C C 2.178 177.037 174.990 -0.219 0.000 1.354 44 C CA 1.126 60.139 59.018 -0.007 0.000 1.787 44 C CB -1.961 25.823 27.740 0.074 0.000 1.900 44 C HN 0.554 nan 8.230 nan 0.000 0.520 45 F N -0.343 119.659 119.950 0.088 0.000 2.641 45 F HA 0.312 4.839 4.527 -0.000 0.000 0.302 45 F C 1.747 177.561 175.800 0.022 0.000 1.098 45 F CA -0.004 58.053 58.000 0.094 0.000 1.318 45 F CB -0.308 38.779 39.000 0.145 0.000 1.035 45 F HN 0.143 nan 8.300 nan 0.000 0.551 46 I N -0.646 119.954 120.570 0.049 0.000 2.361 46 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 46 I C 0.840 176.956 176.117 -0.001 0.000 1.133 46 I CA 1.126 62.414 61.300 -0.020 0.000 1.413 46 I CB -0.388 37.512 38.000 -0.167 0.000 1.073 46 I HN -0.074 nan 8.210 nan 0.000 0.424 47 T N 2.915 117.460 114.554 -0.014 0.000 2.829 47 T HA 0.265 4.615 4.350 -0.000 0.000 0.282 47 T C -2.368 172.374 174.700 0.069 0.000 0.990 47 T CA -1.283 60.817 62.100 -0.000 0.000 1.028 47 T CB 1.542 70.378 68.868 -0.053 0.000 0.951 47 T HN -0.054 nan 8.240 nan 0.000 0.460 48 P HA 0.236 nan 4.420 nan 0.000 0.264 48 P C -1.054 176.324 177.300 0.130 0.000 1.229 48 P CA -0.146 63.032 63.100 0.129 0.000 0.780 48 P CB 0.257 32.007 31.700 0.083 0.000 0.808 49 S N 1.456 117.294 115.700 0.230 0.000 2.540 49 S HA 0.408 4.878 4.470 -0.000 0.000 0.275 49 S C -0.094 174.715 174.600 0.348 0.000 1.123 49 S CA -0.668 57.634 58.200 0.169 0.000 0.907 49 S CB 1.338 64.522 63.200 -0.026 0.000 1.081 49 S HN 0.524 nan 8.310 nan 0.000 0.476 50 S N 1.853 117.700 115.700 0.246 0.000 2.576 50 S HA 0.131 4.601 4.470 -0.000 0.000 0.272 50 S C 0.989 175.821 174.600 0.388 0.000 1.352 50 S CA -0.242 58.156 58.200 0.329 0.000 1.021 50 S CB -0.047 63.267 63.200 0.188 0.000 0.887 50 S HN 0.765 nan 8.310 nan 0.000 0.542 51 Y N 2.594 123.090 120.300 0.326 0.000 2.102 51 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 51 Y C 2.819 178.772 175.900 0.088 0.000 1.178 51 Y CA 2.751 60.973 58.100 0.204 0.000 1.146 51 Y CB -1.318 37.050 38.460 -0.152 0.000 0.968 51 Y HN 0.961 nan 8.280 nan 0.000 0.504 52 T N -1.822 112.667 114.554 -0.109 0.000 2.857 52 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 52 T C 2.105 176.656 174.700 -0.249 0.000 1.048 52 T CA 1.221 63.159 62.100 -0.270 0.000 1.139 52 T CB -1.028 67.784 68.868 -0.093 0.000 0.874 52 T HN 0.369 nan 8.240 nan 0.000 0.455 53 A N 1.916 124.657 122.820 -0.131 0.000 1.902 53 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 53 A C 2.833 180.285 177.584 -0.220 0.000 1.181 53 A CA 1.930 53.886 52.037 -0.135 0.000 0.623 53 A CB -1.426 17.537 19.000 -0.062 0.000 0.818 53 A HN 0.787 nan 8.150 nan 0.000 0.443 54 A N -0.516 122.132 122.820 -0.286 0.000 1.902 54 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 54 A C 2.094 179.402 177.584 -0.461 0.000 1.181 54 A CA 1.713 53.494 52.037 -0.427 0.000 0.623 54 A CB -0.658 17.826 19.000 -0.860 0.000 0.818 54 A HN 0.615 nan 8.150 nan 0.000 0.443 55 L N 0.050 120.853 121.223 -0.701 0.000 2.013 55 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 55 L C 2.186 178.709 176.870 -0.578 0.000 1.073 55 L CA 2.693 56.914 54.840 -1.032 0.000 0.753 55 L CB -0.863 40.581 42.059 -1.027 0.000 0.890 55 L HN 0.490 nan 8.230 nan 0.000 0.432 56 E N -1.206 118.767 120.200 -0.377 0.000 2.147 56 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 56 E C 2.012 178.493 176.600 -0.197 0.000 1.005 56 E CA 1.937 58.193 56.400 -0.240 0.000 0.810 56 E CB -0.247 29.349 29.700 -0.174 0.000 0.736 56 E HN 0.499 nan 8.360 nan 0.000 0.460 57 T N -0.119 114.315 114.554 -0.199 0.000 3.055 57 T HA 0.171 4.521 4.350 -0.000 0.000 0.265 57 T C 0.340 174.987 174.700 -0.087 0.000 1.111 57 T CA 0.523 62.555 62.100 -0.115 0.000 1.118 57 T CB 0.019 68.831 68.868 -0.094 0.000 0.909 57 T HN 0.219 nan 8.240 nan 0.000 0.501 58 A N 1.850 124.566 122.820 -0.172 0.000 2.363 58 A HA 0.476 4.796 4.320 -0.000 0.000 0.270 58 A C 0.333 177.861 177.584 -0.092 0.000 1.121 58 A CA -0.547 51.424 52.037 -0.109 0.000 0.800 58 A CB 0.209 19.062 19.000 -0.245 0.000 1.052 58 A HN 0.153 nan 8.150 nan 0.000 0.493 59 N N 1.226 119.909 118.700 -0.029 0.000 2.671 59 N HA 0.329 5.069 4.740 -0.000 0.000 0.303 59 N C -0.706 174.799 175.510 -0.007 0.000 1.351 59 N CA 0.124 53.156 53.050 -0.030 0.000 0.991 59 N CB -0.109 38.361 38.487 -0.028 0.000 1.307 59 N HN 0.744 nan 8.380 nan 0.000 0.512 60 I N -4.019 116.555 120.570 0.007 0.000 2.969 60 I HA 0.634 4.804 4.170 -0.000 0.000 0.307 60 I C -2.595 173.545 176.117 0.038 0.000 1.149 60 I CA -2.635 58.690 61.300 0.041 0.000 1.008 60 I CB 1.439 39.497 38.000 0.097 0.000 1.232 60 I HN -0.259 nan 8.210 nan 0.000 0.435 61 P HA -0.002 nan 4.420 nan 0.000 0.256 61 P C 0.661 178.006 177.300 0.076 0.000 1.173 61 P CA 0.218 63.344 63.100 0.044 0.000 0.768 61 P CB 0.451 32.180 31.700 0.048 0.000 0.758 62 E N 4.060 124.283 120.200 0.038 0.000 2.197 62 E HA -0.337 4.013 4.350 -0.000 0.000 0.205 62 E C 1.945 178.634 176.600 0.149 0.000 1.029 62 E CA 2.553 58.985 56.400 0.055 0.000 0.828 62 E CB 0.068 29.772 29.700 0.007 0.000 0.737 62 E HN 0.493 nan 8.360 nan 0.000 0.464 63 K N 0.935 121.404 120.400 0.115 0.000 2.057 63 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 63 K C 1.792 178.481 176.600 0.148 0.000 1.050 63 K CA 1.660 58.020 56.287 0.121 0.000 0.935 63 K CB -0.702 31.843 32.500 0.076 0.000 0.715 63 K HN 0.128 nan 8.250 nan 0.000 0.439 64 D N -0.594 119.890 120.400 0.141 0.000 2.144 64 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 64 D C 1.655 178.069 176.300 0.190 0.000 0.984 64 D CA 0.816 54.895 54.000 0.131 0.000 0.834 64 D CB -0.328 40.532 40.800 0.100 0.000 0.955 64 D HN 0.432 nan 8.370 nan 0.000 0.465 65 F N 1.260 121.274 119.950 0.107 0.000 2.202 65 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 65 F C 2.512 178.476 175.800 0.274 0.000 1.082 65 F CA 1.030 59.134 58.000 0.172 0.000 1.313 65 F CB -0.016 39.059 39.000 0.126 0.000 1.024 65 F HN -0.173 nan 8.300 nan 0.000 0.495 66 S N -0.077 115.844 115.700 0.367 0.000 2.402 66 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 66 S C 1.905 176.602 174.600 0.163 0.000 1.021 66 S CA 1.191 59.550 58.200 0.265 0.000 0.974 66 S CB -0.346 62.970 63.200 0.192 0.000 0.800 66 S HN 0.445 nan 8.310 nan 0.000 0.484 67 N N 0.982 119.753 118.700 0.118 0.000 2.080 67 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 67 N C 1.952 177.505 175.510 0.071 0.000 1.036 67 N CA 1.403 54.499 53.050 0.077 0.000 0.846 67 N CB -0.921 37.594 38.487 0.046 0.000 1.015 67 N HN 0.394 nan 8.380 nan 0.000 0.423 68 C N 0.874 120.189 119.300 0.025 0.000 2.413 68 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 68 C C 2.551 177.551 174.990 0.016 0.000 1.236 68 C CA 0.200 59.212 59.018 -0.011 0.000 1.735 68 C CB -1.516 26.172 27.740 -0.087 0.000 2.031 68 C HN 0.387 nan 8.230 nan 0.000 0.474 69 F N 1.756 121.585 119.950 -0.201 0.000 2.065 69 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 69 F C 2.667 178.340 175.800 -0.212 0.000 1.112 69 F CA 1.874 59.722 58.000 -0.254 0.000 1.212 69 F CB -0.461 38.432 39.000 -0.179 0.000 0.975 69 F HN 0.092 nan 8.300 nan 0.000 0.476 70 R N -0.958 119.534 120.500 -0.014 0.000 2.096 70 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 70 R C 2.248 178.456 176.300 -0.153 0.000 1.127 70 R CA 1.704 57.735 56.100 -0.115 0.000 0.968 70 R CB -0.813 29.491 30.300 0.007 0.000 0.861 70 R HN 0.429 nan 8.270 nan 0.000 0.440 71 F N 1.461 121.295 119.950 -0.192 0.000 2.014 71 F HA -0.200 4.326 4.527 -0.000 0.000 0.295 71 F C 1.921 177.586 175.800 -0.224 0.000 1.145 71 F CA 1.571 59.474 58.000 -0.162 0.000 1.178 71 F CB -0.432 38.529 39.000 -0.065 0.000 0.972 71 F HN -0.134 nan 8.300 nan 0.000 0.476 72 L N 0.410 121.649 121.223 0.027 0.000 2.189 72 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 72 L C 2.494 179.105 176.870 -0.432 0.000 1.097 72 L CA 1.843 56.627 54.840 -0.094 0.000 0.764 72 L CB -0.814 41.215 42.059 -0.050 0.000 0.900 72 L HN 0.257 nan 8.230 nan 0.000 0.436 73 K N 0.537 120.564 120.400 -0.621 0.000 2.021 73 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 73 K C 1.979 178.207 176.600 -0.620 0.000 1.047 73 K CA 1.221 57.102 56.287 -0.677 0.000 0.943 73 K CB 0.035 31.991 32.500 -0.907 0.000 0.725 73 K HN 0.235 nan 8.250 nan 0.000 0.439 74 E N 0.406 120.224 120.200 -0.636 0.000 2.110 74 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 74 E C 1.554 177.425 176.600 -1.214 0.000 0.988 74 E CA 1.085 57.041 56.400 -0.741 0.000 0.804 74 E CB 0.034 29.429 29.700 -0.509 0.000 0.745 74 E HN 0.330 nan 8.360 nan 0.000 0.458 75 N N -0.134 117.875 118.700 -1.153 0.000 2.467 75 N HA -0.049 4.690 4.740 -0.000 0.000 0.184 75 N C -0.361 174.385 175.510 -1.272 0.000 1.106 75 N CA 0.489 52.726 53.050 -1.356 0.000 0.892 75 N CB 0.260 37.779 38.487 -1.613 0.000 0.969 75 N HN 0.096 nan 8.380 nan 0.000 0.454 76 F N -1.957 117.642 119.950 -0.585 0.000 2.926 76 F HA -0.235 4.292 4.527 -0.000 0.000 0.288 76 F C 0.822 176.561 175.800 -0.102 0.000 0.756 76 F CA -0.313 57.518 58.000 -0.282 0.000 1.292 76 F CB -2.876 36.018 39.000 -0.177 0.000 1.482 76 F HN 0.037 nan 8.300 nan 0.000 0.400 77 F N 0.376 120.350 119.950 0.040 0.000 2.293 77 F HA 0.099 4.626 4.527 -0.000 0.000 0.297 77 F C 1.688 177.451 175.800 -0.061 0.000 1.089 77 F CA 0.656 58.658 58.000 0.004 0.000 1.377 77 F CB 0.117 39.089 39.000 -0.047 0.000 1.051 77 F HN 0.094 nan 8.300 nan 0.000 0.511 78 I N 0.109 120.699 120.570 0.033 0.000 2.493 78 I HA 0.587 4.757 4.170 -0.000 0.000 0.298 78 I C -0.567 175.586 176.117 0.061 0.000 0.998 78 I CA -1.160 60.120 61.300 -0.033 0.000 1.137 78 I CB 2.029 39.846 38.000 -0.304 0.000 1.310 78 I HN -0.011 nan 8.210 nan 0.000 0.445 79 I N 2.003 122.662 120.570 0.148 0.000 2.828 79 I HA 0.718 4.888 4.170 -0.000 0.000 0.302 79 I C -2.819 173.251 176.117 -0.077 0.000 1.101 79 I CA -2.761 58.609 61.300 0.117 0.000 1.031 79 I CB 2.076 40.187 38.000 0.185 0.000 1.231 79 I HN 0.292 nan 8.210 nan 0.000 0.427 80 P HA 0.047 nan 4.420 nan 0.000 0.264 80 P C 0.884 177.927 177.300 -0.428 0.000 1.183 80 P CA 0.360 62.997 63.100 -0.772 0.000 0.763 80 P CB 0.765 31.840 31.700 -1.041 0.000 0.807 81 G N 2.298 110.938 108.800 -0.268 0.000 2.448 81 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 81 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 81 G C 1.598 176.498 174.900 -0.001 0.000 1.127 81 G CA 0.994 46.053 45.100 -0.068 0.000 0.766 81 G HN 0.578 nan 8.290 nan 0.000 0.552 82 E N 0.490 120.672 120.200 -0.030 0.000 2.160 82 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 82 E C 1.980 178.745 176.600 0.275 0.000 0.991 82 E CA 1.133 57.596 56.400 0.106 0.000 0.810 82 E CB -0.841 28.926 29.700 0.111 0.000 0.742 82 E HN 0.552 nan 8.360 nan 0.000 0.466 83 Y N 0.639 120.953 120.300 0.022 0.000 2.680 83 Y HA 0.065 4.615 4.550 -0.000 0.000 0.303 83 Y C 1.608 177.571 175.900 0.105 0.000 1.166 83 Y CA 0.591 58.720 58.100 0.048 0.000 1.344 83 Y CB -0.308 38.174 38.460 0.038 0.000 1.002 83 Y HN 0.207 nan 8.280 nan 0.000 0.537 84 N N -0.189 118.659 118.700 0.247 0.000 2.236 84 N HA -0.024 4.716 4.740 -0.000 0.000 0.196 84 N C -0.505 175.101 175.510 0.160 0.000 1.114 84 N CA 0.101 53.269 53.050 0.197 0.000 0.859 84 N CB -0.005 38.570 38.487 0.147 0.000 0.982 84 N HN 0.162 nan 8.380 nan 0.000 0.493 85 N N 0.886 119.678 118.700 0.153 0.000 2.405 85 N HA 0.042 4.782 4.740 -0.000 0.000 0.260 85 N C 0.524 176.117 175.510 0.139 0.000 1.152 85 N CA 0.177 53.298 53.050 0.118 0.000 0.948 85 N CB 1.272 39.819 38.487 0.100 0.000 1.111 85 N HN 0.200 nan 8.380 nan 0.000 0.485 86 S N 1.826 117.574 115.700 0.080 0.000 4.107 86 S HA 0.554 5.024 4.470 -0.000 0.000 0.196 86 S C 0.171 174.755 174.600 -0.027 0.000 1.125 86 S CA -0.147 58.064 58.200 0.018 0.000 1.614 86 S CB 1.151 64.276 63.200 -0.124 0.000 1.234 86 S HN 0.411 nan 8.310 nan 0.000 0.799 87 T N 0.011 114.514 114.554 -0.085 0.000 2.711 87 T HA 0.742 5.092 4.350 -0.000 0.000 0.302 87 T C -0.501 174.154 174.700 -0.076 0.000 1.373 87 T CA -0.176 61.885 62.100 -0.065 0.000 1.000 87 T CB 0.681 69.510 68.868 -0.065 0.000 1.483 87 T HN 0.904 nan 8.240 nan 0.000 0.499 91 R N -1.264 119.058 120.500 -0.297 0.000 2.600 91 R HA -0.224 4.116 4.340 -0.000 0.000 0.244 91 R C -0.445 175.605 176.300 -0.417 0.000 0.725 91 R CA 1.637 57.496 56.100 -0.401 0.000 1.696 91 R CB -1.990 27.964 30.300 -0.576 0.000 1.218 91 R HN 0.302 nan 8.270 nan 0.000 0.546 92 Y N 1.604 121.846 120.300 -0.098 0.000 2.625 92 Y HA 0.321 4.871 4.550 -0.000 0.000 0.285 92 Y C 1.672 177.497 175.900 -0.125 0.000 1.168 92 Y CA 0.081 58.178 58.100 -0.005 0.000 1.250 92 Y CB 1.020 39.608 38.460 0.214 0.000 1.130 92 Y HN 0.146 nan 8.280 nan 0.000 0.526 93 S N 0.103 115.695 115.700 -0.181 0.000 2.402 93 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 93 S C 2.512 177.121 174.600 0.014 0.000 1.021 93 S CA 1.256 59.327 58.200 -0.216 0.000 0.974 93 S CB -0.390 62.699 63.200 -0.186 0.000 0.800 93 S HN 0.695 nan 8.310 nan 0.000 0.484 94 R N 2.448 122.963 120.500 0.026 0.000 2.081 94 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 94 R C 1.853 178.171 176.300 0.030 0.000 1.131 94 R CA 1.810 57.930 56.100 0.033 0.000 0.960 94 R CB -1.685 28.623 30.300 0.014 0.000 0.856 94 R HN 0.448 nan 8.270 nan 0.000 0.436 95 N N -0.463 118.268 118.700 0.051 0.000 2.396 95 N HA -0.010 4.730 4.740 -0.000 0.000 0.180 95 N C 1.301 176.621 175.510 -0.316 0.000 1.028 95 N CA 0.907 53.859 53.050 -0.164 0.000 0.893 95 N CB -0.247 38.170 38.487 -0.117 0.000 0.967 95 N HN 0.423 nan 8.380 nan 0.000 0.440 96 F N 1.185 121.007 119.950 -0.213 0.000 2.186 96 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 96 F C 2.082 177.822 175.800 -0.100 0.000 1.090 96 F CA 0.540 58.477 58.000 -0.104 0.000 1.307 96 F CB -0.492 38.529 39.000 0.035 0.000 1.019 96 F HN -0.020 nan 8.300 nan 0.000 0.489 97 L N -1.250 120.040 121.223 0.112 0.000 2.056 97 L HA -0.239 4.101 4.340 -0.000 0.000 0.207 97 L C 2.645 179.424 176.870 -0.152 0.000 1.078 97 L CA 1.495 56.382 54.840 0.079 0.000 0.749 97 L CB -1.039 41.128 42.059 0.180 0.000 0.901 97 L HN 0.244 nan 8.230 nan 0.000 0.433 98 H N 0.083 118.996 119.070 -0.261 0.000 2.289 98 H HA -0.250 4.306 4.556 -0.000 0.000 0.296 98 H C 2.321 177.489 175.328 -0.268 0.000 1.091 98 H CA 2.504 58.383 56.048 -0.282 0.000 1.274 98 H CB -0.044 29.497 29.762 -0.369 0.000 1.364 98 H HN 0.243 nan 8.280 nan 0.000 0.490 99 Y N 1.371 121.385 120.300 -0.477 0.000 2.224 99 Y HA -0.183 4.366 4.550 -0.000 0.000 0.289 99 Y C 2.975 178.592 175.900 -0.473 0.000 1.146 99 Y CA 1.043 58.700 58.100 -0.738 0.000 1.182 99 Y CB -0.822 37.161 38.460 -0.794 0.000 0.983 99 Y HN 0.348 nan 8.280 nan 0.000 0.524 100 Q N -0.129 119.572 119.800 -0.165 0.000 2.061 100 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 100 Q C 2.377 178.290 176.000 -0.144 0.000 0.984 100 Q CA 2.162 57.941 55.803 -0.041 0.000 0.846 100 Q CB -0.537 28.323 28.738 0.202 0.000 0.902 100 Q HN 0.587 nan 8.270 nan 0.000 0.421 101 S N -0.561 114.864 115.700 -0.457 0.000 2.474 101 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 101 S C 1.284 175.693 174.600 -0.318 0.000 0.997 101 S CA 0.678 58.533 58.200 -0.575 0.000 0.949 101 S CB -0.204 62.423 63.200 -0.956 0.000 0.766 101 S HN 0.355 nan 8.310 nan 0.000 0.517 102 Y N 1.475 121.520 120.300 -0.426 0.000 2.457 102 Y HA 0.427 4.977 4.550 -0.000 0.000 0.263 102 Y C 1.813 177.120 175.900 -0.988 0.000 1.164 102 Y CA -0.333 57.509 58.100 -0.430 0.000 1.274 102 Y CB 0.213 38.574 38.460 -0.165 0.000 1.097 102 Y HN 0.415 nan 8.280 nan 0.000 0.523 103 G N -0.006 108.209 108.800 -0.975 0.000 2.130 103 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 103 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 103 G C 0.055 174.701 174.900 -0.422 0.000 0.999 103 G CA -0.050 44.298 45.100 -1.252 0.000 0.686 103 G HN 0.579 nan 8.290 nan 0.000 0.515 104 A N -0.442 122.189 122.820 -0.315 0.000 2.311 104 A HA 0.761 5.081 4.320 -0.000 0.000 0.334 104 A C 0.287 177.502 177.584 -0.614 0.000 1.139 104 A CA -0.433 51.403 52.037 -0.336 0.000 0.830 104 A CB 0.858 19.659 19.000 -0.333 0.000 1.234 104 A HN 0.477 nan 8.150 nan 0.000 0.483 105 N N 1.321 119.490 118.700 -0.884 0.000 2.416 105 N HA 0.154 4.893 4.740 -0.000 0.000 0.265 105 N C -1.892 173.186 175.510 -0.720 0.000 1.195 105 N CA -1.699 50.619 53.050 -1.220 0.000 0.943 105 N CB 1.046 38.983 38.487 -0.917 0.000 1.115 105 N HN 0.157 nan 8.380 nan 0.000 0.481 106 P HA -0.131 nan 4.420 nan 0.000 0.218 106 P C 1.285 178.082 177.300 -0.838 0.000 1.146 106 P CA 0.726 63.327 63.100 -0.832 0.000 0.813 106 P CB 0.478 31.525 31.700 -1.088 0.000 0.778 107 V N -0.715 118.930 119.914 -0.448 0.000 2.446 107 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 107 V C 2.500 178.469 176.094 -0.208 0.000 1.039 107 V CA 1.076 63.271 62.300 -0.176 0.000 1.045 107 V CB -1.055 30.776 31.823 0.012 0.000 0.681 107 V HN 0.057 nan 8.190 nan 0.000 0.459 108 L N -0.038 121.028 121.223 -0.262 0.000 1.978 108 L HA -0.250 4.090 4.340 -0.000 0.000 0.218 108 L C 2.566 179.265 176.870 -0.285 0.000 1.075 108 L CA 2.050 56.746 54.840 -0.240 0.000 0.767 108 L CB -0.826 41.081 42.059 -0.253 0.000 0.890 108 L HN 0.235 nan 8.230 nan 0.000 0.434 109 V N -0.569 119.086 119.914 -0.430 0.000 2.252 109 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 109 V C 2.626 178.462 176.094 -0.429 0.000 1.056 109 V CA 1.782 63.760 62.300 -0.536 0.000 1.022 109 V CB -0.632 30.585 31.823 -1.009 0.000 0.641 109 V HN 0.512 nan 8.190 nan 0.000 0.445 110 Q N -0.053 119.521 119.800 -0.376 0.000 2.096 110 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 110 Q C 2.196 178.118 176.000 -0.130 0.000 0.982 110 Q CA 2.426 58.113 55.803 -0.193 0.000 0.850 110 Q CB -1.026 27.718 28.738 0.010 0.000 0.901 110 Q HN 0.895 nan 8.270 nan 0.000 0.422 111 D N 1.376 121.710 120.400 -0.110 0.000 2.104 111 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 111 D C 1.891 178.137 176.300 -0.090 0.000 0.994 111 D CA 1.799 55.756 54.000 -0.072 0.000 0.830 111 D CB -0.351 40.413 40.800 -0.060 0.000 0.959 111 D HN 0.284 nan 8.370 nan 0.000 0.452 112 K N -0.225 120.097 120.400 -0.129 0.000 2.074 112 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 112 K C 2.471 179.005 176.600 -0.111 0.000 1.048 112 K CA 1.111 57.322 56.287 -0.127 0.000 0.926 112 K CB -0.307 32.094 32.500 -0.164 0.000 0.713 112 K HN 0.420 nan 8.250 nan 0.000 0.444 113 L N 1.076 122.221 121.223 -0.130 0.000 2.056 113 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 113 L C 2.929 179.758 176.870 -0.069 0.000 1.078 113 L CA 1.753 56.530 54.840 -0.105 0.000 0.749 113 L CB -0.852 41.120 42.059 -0.146 0.000 0.901 113 L HN 0.228 nan 8.230 nan 0.000 0.433 114 K N -0.211 120.152 120.400 -0.063 0.000 2.217 114 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 114 K C 1.523 178.115 176.600 -0.015 0.000 1.051 114 K CA 1.370 57.643 56.287 -0.024 0.000 0.952 114 K CB -0.676 31.823 32.500 -0.002 0.000 0.736 114 K HN 0.366 nan 8.250 nan 0.000 0.453 115 N N 0.149 118.832 118.700 -0.028 0.000 2.322 115 N HA 0.214 4.954 4.740 -0.000 0.000 0.194 115 N C 0.034 175.534 175.510 -0.016 0.000 1.126 115 N CA 0.521 53.559 53.050 -0.021 0.000 0.845 115 N CB 0.662 39.130 38.487 -0.031 0.000 0.976 115 N HN 0.562 nan 8.380 nan 0.000 0.475 116 A N 0.432 123.245 122.820 -0.013 0.000 2.294 116 A HA 0.542 4.861 4.320 -0.000 0.000 0.330 116 A C 0.028 177.629 177.584 0.029 0.000 1.133 116 A CA -0.515 51.525 52.037 0.005 0.000 0.836 116 A CB 1.543 20.543 19.000 -0.001 0.000 1.190 116 A HN 0.033 nan 8.150 nan 0.000 0.492 117 K N 1.223 121.654 120.400 0.053 0.000 2.426 117 K HA 0.613 4.933 4.320 -0.000 0.000 0.254 117 K C -1.905 174.757 176.600 0.103 0.000 0.936 117 K CA -0.349 55.980 56.287 0.069 0.000 0.801 117 K CB 1.737 34.282 32.500 0.074 0.000 1.139 117 K HN 0.448 nan 8.250 nan 0.000 0.424 118 V N 4.213 124.185 119.914 0.096 0.000 2.588 118 V HA 0.325 4.445 4.120 -0.000 0.000 0.304 118 V C -0.554 175.597 176.094 0.096 0.000 1.042 118 V CA -0.976 61.398 62.300 0.123 0.000 0.877 118 V CB 1.963 33.848 31.823 0.104 0.000 0.996 118 V HN 0.499 nan 8.190 nan 0.000 0.425 119 V N 5.866 125.851 119.914 0.117 0.000 2.407 119 V HA 0.409 4.529 4.120 -0.000 0.000 0.278 119 V C -0.111 175.973 176.094 -0.017 0.000 1.037 119 V CA -0.468 61.826 62.300 -0.010 0.000 0.900 119 V CB 1.582 33.291 31.823 -0.190 0.000 0.983 119 V HN 0.570 nan 8.190 nan 0.000 0.459 120 I N 6.266 126.810 120.570 -0.044 0.000 2.310 120 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 120 I C -0.104 175.961 176.117 -0.087 0.000 1.073 120 I CA -0.603 60.681 61.300 -0.026 0.000 1.216 120 I CB 0.902 38.903 38.000 0.001 0.000 1.415 120 I HN 0.410 nan 8.210 nan 0.000 0.480 121 L N 6.951 128.105 121.223 -0.114 0.000 2.356 121 L HA 0.600 4.940 4.340 -0.000 0.000 0.282 121 L C 0.506 177.322 176.870 -0.090 0.000 1.132 121 L CA 0.402 55.136 54.840 -0.176 0.000 0.923 121 L CB -0.272 41.626 42.059 -0.268 0.000 1.278 121 L HN 0.814 nan 8.230 nan 0.000 0.436 122 G N 3.060 111.820 108.800 -0.067 0.000 3.434 122 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 122 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 122 G C -0.249 174.657 174.900 0.009 0.000 1.099 122 G CA -0.477 44.610 45.100 -0.021 0.000 0.931 122 G HN 0.591 nan 8.290 nan 0.000 0.520 123 C N 3.713 123.031 119.300 0.031 0.000 2.422 123 C HA 0.651 5.111 4.460 -0.000 0.000 0.301 123 C C 1.842 176.887 174.990 0.092 0.000 1.444 123 C CA -0.100 58.954 59.018 0.060 0.000 1.771 123 C CB -0.787 26.998 27.740 0.075 0.000 2.834 123 C HN 1.202 nan 8.230 nan 0.000 0.545 124 G N 0.775 109.623 108.800 0.081 0.000 2.479 124 G HA2 0.390 4.350 3.960 -0.000 0.000 0.275 124 G HA3 0.390 4.350 3.960 -0.000 0.000 0.275 124 G C 1.243 176.184 174.900 0.069 0.000 1.421 124 G CA 0.423 45.580 45.100 0.096 0.000 1.059 124 G HN 0.463 nan 8.290 nan 0.000 0.535 125 G N -0.406 108.432 108.800 0.063 0.000 2.529 125 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 125 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 125 G C 1.748 176.673 174.900 0.042 0.000 1.177 125 G CA 1.371 46.482 45.100 0.019 0.000 0.773 125 G HN 0.380 nan 8.290 nan 0.000 0.573 126 I N 1.554 122.171 120.570 0.078 0.000 2.113 126 I HA -0.008 4.162 4.170 -0.000 0.000 0.238 126 I C 3.119 179.281 176.117 0.075 0.000 1.070 126 I CA 1.587 62.931 61.300 0.074 0.000 1.332 126 I CB -0.789 37.267 38.000 0.093 0.000 1.044 126 I HN 0.192 nan 8.210 nan 0.000 0.402 127 G N 0.193 109.032 108.800 0.064 0.000 2.491 127 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 127 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 127 G C 1.620 176.546 174.900 0.043 0.000 1.180 127 G CA 1.065 46.196 45.100 0.052 0.000 0.774 127 G HN 0.367 nan 8.290 nan 0.000 0.562 128 N N 0.372 119.089 118.700 0.028 0.000 2.055 128 N HA -0.257 4.483 4.740 -0.000 0.000 0.200 128 N C 1.951 177.447 175.510 -0.023 0.000 1.037 128 N CA 2.145 55.181 53.050 -0.023 0.000 0.881 128 N CB -0.523 37.900 38.487 -0.107 0.000 1.075 128 N HN 0.529 nan 8.380 nan 0.000 0.470 129 H N 0.027 119.050 119.070 -0.079 0.000 2.387 129 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 129 H C 2.156 177.459 175.328 -0.042 0.000 1.099 129 H CA 1.761 57.767 56.048 -0.071 0.000 1.315 129 H CB 0.001 29.718 29.762 -0.075 0.000 1.380 129 H HN 0.021 nan 8.280 nan 0.000 0.513 130 V N 0.116 120.102 119.914 0.121 0.000 2.295 130 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 130 V C 2.597 178.708 176.094 0.029 0.000 1.049 130 V CA 1.863 64.208 62.300 0.076 0.000 1.024 130 V CB -0.733 31.132 31.823 0.069 0.000 0.648 130 V HN 0.690 nan 8.190 nan 0.000 0.447 131 S N 0.384 116.094 115.700 0.016 0.000 2.368 131 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 131 S C 1.956 176.545 174.600 -0.019 0.000 1.030 131 S CA 1.672 59.876 58.200 0.006 0.000 0.999 131 S CB -0.841 62.365 63.200 0.010 0.000 0.844 131 S HN 0.358 nan 8.310 nan 0.000 0.459 132 V N 2.675 122.547 119.914 -0.068 0.000 2.287 132 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 132 V C 2.513 178.564 176.094 -0.071 0.000 1.053 132 V CA 1.963 64.204 62.300 -0.098 0.000 1.027 132 V CB -1.022 30.677 31.823 -0.207 0.000 0.646 132 V HN 0.484 nan 8.190 nan 0.000 0.447 133 I N -0.353 120.173 120.570 -0.075 0.000 2.179 133 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 133 I C 2.426 178.548 176.117 0.008 0.000 1.088 133 I CA 1.689 62.973 61.300 -0.026 0.000 1.357 133 I CB -0.367 37.638 38.000 0.007 0.000 1.051 133 I HN 0.261 nan 8.210 nan 0.000 0.409 134 L N 0.407 121.638 121.223 0.015 0.000 2.093 134 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 134 L C 2.868 179.753 176.870 0.025 0.000 1.085 134 L CA 1.200 56.055 54.840 0.026 0.000 0.755 134 L CB -0.681 41.398 42.059 0.034 0.000 0.904 134 L HN 0.240 nan 8.230 nan 0.000 0.435 135 A N 0.366 123.200 122.820 0.024 0.000 1.858 135 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 135 A C 2.347 179.973 177.584 0.069 0.000 1.190 135 A CA 2.296 54.356 52.037 0.037 0.000 0.617 135 A CB -1.123 17.892 19.000 0.025 0.000 0.827 135 A HN 0.494 nan 8.150 nan 0.000 0.443 136 T N -3.202 111.389 114.554 0.062 0.000 3.098 136 T HA 0.033 4.383 4.350 -0.000 0.000 0.266 136 T C 1.417 176.229 174.700 0.186 0.000 1.145 136 T CA 1.475 63.642 62.100 0.111 0.000 1.092 136 T CB -0.139 68.763 68.868 0.056 0.000 0.908 136 T HN 0.197 nan 8.240 nan 0.000 0.526 137 S N 0.017 115.777 115.700 0.100 0.000 2.524 137 S HA 0.501 4.971 4.470 -0.000 0.000 0.215 137 S C 1.563 176.025 174.600 -0.230 0.000 0.986 137 S CA 0.142 58.359 58.200 0.030 0.000 0.911 137 S CB 0.306 63.523 63.200 0.028 0.000 0.805 137 S HN 0.917 nan 8.310 nan 0.000 0.501 138 G N 1.439 110.163 108.800 -0.127 0.000 2.159 138 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.170 138 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.170 138 G C -0.075 174.772 174.900 -0.089 0.000 1.007 138 G CA -0.723 44.248 45.100 -0.215 0.000 0.672 138 G HN 0.338 nan 8.290 nan 0.000 0.507 139 I N 2.571 123.120 120.570 -0.036 0.000 2.664 139 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 139 I C 2.064 178.187 176.117 0.010 0.000 1.154 139 I CA 1.109 62.403 61.300 -0.010 0.000 1.402 139 I CB 0.175 38.183 38.000 0.013 0.000 1.395 139 I HN 0.149 nan 8.210 nan 0.000 0.545 140 G N 6.405 115.209 108.800 0.006 0.000 2.491 140 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 140 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 140 G C 0.649 175.564 174.900 0.025 0.000 1.180 140 G CA 0.331 45.442 45.100 0.018 0.000 0.774 140 G HN 0.660 nan 8.290 nan 0.000 0.562 141 E N -0.770 119.446 120.200 0.026 0.000 2.222 141 E HA 0.611 4.961 4.350 -0.000 0.000 0.267 141 E C -1.401 175.219 176.600 0.034 0.000 0.884 141 E CA -0.674 55.743 56.400 0.029 0.000 0.764 141 E CB 1.580 31.299 29.700 0.031 0.000 1.169 141 E HN 0.102 nan 8.360 nan 0.000 0.413 142 I N 4.996 125.583 120.570 0.029 0.000 2.499 142 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 142 I C -0.835 175.292 176.117 0.017 0.000 1.048 142 I CA -0.727 60.589 61.300 0.028 0.000 1.062 142 I CB 1.838 39.853 38.000 0.026 0.000 1.238 142 I HN 0.486 nan 8.210 nan 0.000 0.426 143 I N 7.152 127.727 120.570 0.009 0.000 2.354 143 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 143 I C -0.579 175.517 176.117 -0.035 0.000 1.007 143 I CA -0.306 60.985 61.300 -0.014 0.000 1.167 143 I CB 1.012 38.999 38.000 -0.021 0.000 1.320 143 I HN 0.267 nan 8.210 nan 0.000 0.458 144 L N 7.550 128.757 121.223 -0.027 0.000 2.260 144 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 144 L C -0.384 176.456 176.870 -0.050 0.000 1.057 144 L CA -0.237 54.587 54.840 -0.028 0.000 0.811 144 L CB 0.462 42.520 42.059 -0.002 0.000 1.184 144 L HN 0.481 nan 8.230 nan 0.000 0.429 145 I N 3.679 124.203 120.570 -0.077 0.000 2.355 145 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 145 I C -0.605 175.470 176.117 -0.070 0.000 0.999 145 I CA -0.018 61.224 61.300 -0.097 0.000 1.163 145 I CB 1.416 39.314 38.000 -0.171 0.000 1.316 145 I HN 0.589 nan 8.210 nan 0.000 0.454 146 D N 4.046 124.416 120.400 -0.050 0.000 2.728 146 D HA 0.141 4.781 4.640 -0.000 0.000 0.249 146 D C -1.026 175.258 176.300 -0.027 0.000 1.225 146 D CA -0.421 53.562 54.000 -0.029 0.000 0.748 146 D CB 1.838 42.636 40.800 -0.003 0.000 1.326 146 D HN 0.413 nan 8.370 nan 0.000 0.426 147 N N 0.796 119.484 118.700 -0.020 0.000 2.299 147 N HA 0.158 4.898 4.740 -0.000 0.000 0.246 147 N C -1.285 174.214 175.510 -0.019 0.000 1.254 147 N CA -0.203 52.834 53.050 -0.021 0.000 0.879 147 N CB 0.529 39.004 38.487 -0.021 0.000 1.214 147 N HN 0.192 nan 8.380 nan 0.000 0.510 148 D N 0.213 120.604 120.400 -0.015 0.000 2.332 148 D HA 0.292 4.932 4.640 -0.000 0.000 0.252 148 D C -0.109 176.168 176.300 -0.038 0.000 1.050 148 D CA -0.046 53.943 54.000 -0.018 0.000 0.970 148 D CB 1.068 41.867 40.800 -0.003 0.000 1.141 148 D HN 0.048 nan 8.370 nan 0.000 0.485 149 Q N -0.051 119.721 119.800 -0.047 0.000 2.257 149 Q HA 0.507 4.847 4.340 -0.000 0.000 0.262 149 Q C -0.400 175.543 176.000 -0.095 0.000 0.997 149 Q CA -0.544 55.211 55.803 -0.079 0.000 0.873 149 Q CB 1.832 30.530 28.738 -0.067 0.000 1.312 149 Q HN 0.330 nan 8.270 nan 0.000 0.450 150 I N 1.888 122.352 120.570 -0.177 0.000 2.587 150 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 150 I C 0.515 176.575 176.117 -0.096 0.000 1.134 150 I CA 0.430 61.609 61.300 -0.202 0.000 1.410 150 I CB 0.250 37.980 38.000 -0.450 0.000 1.392 150 I HN 0.422 nan 8.210 nan 0.000 0.545 151 E N 4.247 124.429 120.200 -0.031 0.000 2.250 151 E HA 0.123 4.473 4.350 -0.000 0.000 0.265 151 E C 0.698 177.303 176.600 0.008 0.000 1.033 151 E CA -0.649 55.743 56.400 -0.013 0.000 0.888 151 E CB 0.992 30.691 29.700 -0.001 0.000 1.151 151 E HN 0.505 nan 8.360 nan 0.000 0.412 152 N N 0.713 119.414 118.700 0.003 0.000 2.157 152 N HA -0.291 4.449 4.740 -0.000 0.000 0.198 152 N C 1.586 177.112 175.510 0.026 0.000 0.987 152 N CA 3.015 56.072 53.050 0.012 0.000 0.899 152 N CB -0.521 37.968 38.487 0.003 0.000 1.077 152 N HN 0.595 nan 8.380 nan 0.000 0.586 153 T N -3.176 111.392 114.554 0.023 0.000 3.118 153 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 153 T C 1.338 176.063 174.700 0.042 0.000 1.139 153 T CA 0.581 62.696 62.100 0.024 0.000 1.085 153 T CB -0.263 68.611 68.868 0.011 0.000 0.934 153 T HN 0.133 nan 8.240 nan 0.000 0.518 154 N N 1.465 120.209 118.700 0.074 0.000 2.381 154 N HA 0.127 4.867 4.740 -0.000 0.000 0.182 154 N C 1.543 177.129 175.510 0.126 0.000 1.025 154 N CA 0.535 53.658 53.050 0.123 0.000 0.888 154 N CB -0.459 38.158 38.487 0.217 0.000 0.965 154 N HN 0.427 nan 8.380 nan 0.000 0.438 155 L N 0.264 121.557 121.223 0.116 0.000 2.362 155 L HA -0.061 4.279 4.340 -0.000 0.000 0.219 155 L C 1.532 178.421 176.870 0.031 0.000 1.134 155 L CA 0.860 55.759 54.840 0.098 0.000 0.807 155 L CB -0.452 41.659 42.059 0.086 0.000 0.927 155 L HN 0.100 nan 8.230 nan 0.000 0.447 156 T N -1.305 113.259 114.554 0.017 0.000 3.085 156 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 156 T C 1.854 176.529 174.700 -0.041 0.000 1.127 156 T CA 0.813 62.906 62.100 -0.011 0.000 1.103 156 T CB 0.062 68.926 68.868 -0.007 0.000 0.921 156 T HN 0.363 nan 8.240 nan 0.000 0.510 157 R N 0.130 120.604 120.500 -0.044 0.000 2.383 157 R HA 0.228 4.568 4.340 -0.000 0.000 0.205 157 R C 0.358 176.600 176.300 -0.096 0.000 0.875 157 R CA 0.105 56.161 56.100 -0.073 0.000 1.039 157 R CB 0.624 30.891 30.300 -0.055 0.000 1.267 157 R HN 0.307 nan 8.270 nan 0.000 0.635 158 Q N 1.391 121.106 119.800 -0.142 0.000 2.560 158 Q HA 0.201 4.541 4.340 -0.000 0.000 0.238 158 Q C -0.006 175.739 176.000 -0.425 0.000 1.079 158 Q CA -0.182 55.420 55.803 -0.335 0.000 0.866 158 Q CB 2.246 30.678 28.738 -0.510 0.000 1.153 158 Q HN -0.046 nan 8.270 nan 0.000 0.530 159 V N 3.154 122.927 119.914 -0.234 0.000 3.504 159 V HA -0.120 4.000 4.120 -0.000 0.000 0.273 159 V C 1.065 177.048 176.094 -0.184 0.000 1.228 159 V CA 1.482 63.690 62.300 -0.152 0.000 1.189 159 V CB -0.325 31.472 31.823 -0.044 0.000 0.881 159 V HN 0.736 nan 8.190 nan 0.000 0.529 160 L N -1.699 119.329 121.223 -0.326 0.000 2.638 160 L HA 0.334 4.674 4.340 -0.000 0.000 0.232 160 L C 0.443 177.346 176.870 0.055 0.000 1.099 160 L CA 0.098 54.831 54.840 -0.178 0.000 0.883 160 L CB 0.184 42.124 42.059 -0.198 0.000 1.136 160 L HN 0.219 nan 8.230 nan 0.000 0.492 161 F N -0.222 119.723 119.950 -0.008 0.000 2.399 161 F HA 0.301 4.827 4.527 -0.000 0.000 0.334 161 F C 0.840 176.635 175.800 -0.008 0.000 1.097 161 F CA -0.889 57.106 58.000 -0.008 0.000 1.076 161 F CB 1.621 40.618 39.000 -0.005 0.000 1.162 161 F HN -0.150 nan 8.300 nan 0.000 0.495 162 S N 1.168 116.981 115.700 0.188 0.000 2.730 162 S HA 0.145 4.614 4.470 -0.000 0.000 0.284 162 S C 0.835 175.477 174.600 0.070 0.000 1.153 162 S CA -0.843 57.414 58.200 0.094 0.000 0.995 162 S CB 1.534 64.768 63.200 0.056 0.000 1.058 162 S HN 0.651 nan 8.310 nan 0.000 0.552 163 E N 1.149 121.375 120.200 0.042 0.000 2.265 163 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 163 E C 1.002 177.605 176.600 0.006 0.000 0.996 163 E CA 0.837 57.251 56.400 0.024 0.000 0.832 163 E CB 0.047 29.757 29.700 0.017 0.000 0.756 163 E HN 0.593 nan 8.360 nan 0.000 0.491 164 D N 0.439 120.841 120.400 0.003 0.000 2.328 164 D HA -0.098 4.542 4.640 -0.000 0.000 0.226 164 D C 0.400 176.682 176.300 -0.030 0.000 1.066 164 D CA 0.513 54.506 54.000 -0.011 0.000 0.861 164 D CB 0.221 41.018 40.800 -0.005 0.000 0.912 164 D HN 0.023 nan 8.370 nan 0.000 0.521 165 D N 0.087 120.460 120.400 -0.044 0.000 2.423 165 D HA 0.004 4.643 4.640 -0.000 0.000 0.208 165 D C 0.901 177.114 176.300 -0.144 0.000 1.068 165 D CA -0.150 53.787 54.000 -0.105 0.000 0.860 165 D CB 0.841 41.556 40.800 -0.141 0.000 0.992 165 D HN 0.061 nan 8.370 nan 0.000 0.504 166 V N 0.609 120.466 119.914 -0.096 0.000 2.644 166 V HA 0.268 4.388 4.120 -0.000 0.000 0.305 166 V C 1.482 177.526 176.094 -0.083 0.000 1.053 166 V CA 1.761 64.008 62.300 -0.088 0.000 1.186 166 V CB 0.415 32.212 31.823 -0.043 0.000 0.895 166 V HN 0.584 nan 8.190 nan 0.000 0.490 167 G N 4.877 113.624 108.800 -0.089 0.000 2.317 167 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 167 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 167 G C 0.351 175.198 174.900 -0.089 0.000 1.042 167 G CA 0.306 45.361 45.100 -0.074 0.000 0.623 167 G HN 0.825 nan 8.290 nan 0.000 0.509 168 K N 1.174 121.503 120.400 -0.119 0.000 2.138 168 K HA 0.377 4.697 4.320 -0.000 0.000 0.251 168 K C -0.012 176.503 176.600 -0.142 0.000 1.015 168 K CA -0.627 55.588 56.287 -0.121 0.000 0.917 168 K CB 0.320 32.742 32.500 -0.130 0.000 1.021 168 K HN 0.233 nan 8.250 nan 0.000 0.485 169 N N 2.133 120.767 118.700 -0.110 0.000 2.492 169 N HA -0.021 4.719 4.740 -0.000 0.000 0.262 169 N C 0.725 176.154 175.510 -0.135 0.000 1.202 169 N CA 0.211 53.202 53.050 -0.099 0.000 0.926 169 N CB 0.866 39.316 38.487 -0.061 0.000 1.078 169 N HN 0.439 nan 8.380 nan 0.000 0.454 170 K N 0.636 120.962 120.400 -0.124 0.000 2.020 170 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 170 K C 1.934 178.539 176.600 0.008 0.000 1.050 170 K CA 2.100 58.336 56.287 -0.085 0.000 0.929 170 K CB -0.323 32.202 32.500 0.042 0.000 0.714 170 K HN 0.721 nan 8.250 nan 0.000 0.443 171 T N -1.001 113.557 114.554 0.006 0.000 2.915 171 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 171 T C 1.858 176.563 174.700 0.010 0.000 1.071 171 T CA 1.410 63.522 62.100 0.019 0.000 1.132 171 T CB -0.062 68.806 68.868 0.000 0.000 0.878 171 T HN 0.350 nan 8.240 nan 0.000 0.479 172 E N 0.594 120.783 120.200 -0.018 0.000 2.031 172 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 172 E C 2.190 178.784 176.600 -0.009 0.000 0.994 172 E CA 1.519 57.907 56.400 -0.022 0.000 0.800 172 E CB -0.236 29.438 29.700 -0.043 0.000 0.752 172 E HN 0.420 nan 8.360 nan 0.000 0.447 173 V N 1.260 121.159 119.914 -0.025 0.000 2.358 173 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 173 V C 2.414 178.570 176.094 0.103 0.000 1.047 173 V CA 1.701 64.007 62.300 0.010 0.000 1.035 173 V CB -0.431 31.340 31.823 -0.087 0.000 0.658 173 V HN 0.356 nan 8.190 nan 0.000 0.452 174 I N 0.385 121.047 120.570 0.153 0.000 2.226 174 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 174 I C 2.573 178.734 176.117 0.073 0.000 1.100 174 I CA 2.029 63.417 61.300 0.148 0.000 1.374 174 I CB -0.422 37.665 38.000 0.145 0.000 1.057 174 I HN 0.320 nan 8.210 nan 0.000 0.413 175 K N 2.055 122.485 120.400 0.050 0.000 2.057 175 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 175 K C 2.222 178.838 176.600 0.026 0.000 1.049 175 K CA 1.696 58.001 56.287 0.030 0.000 0.931 175 K CB -0.243 32.268 32.500 0.018 0.000 0.714 175 K HN 0.349 nan 8.250 nan 0.000 0.440 176 R N 0.067 120.584 120.500 0.027 0.000 2.075 176 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 176 R C 1.704 178.020 176.300 0.026 0.000 1.126 176 R CA 1.409 57.522 56.100 0.022 0.000 0.963 176 R CB -0.413 29.896 30.300 0.016 0.000 0.858 176 R HN 0.108 nan 8.270 nan 0.000 0.435 177 E N 1.219 121.443 120.200 0.040 0.000 2.153 177 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 177 E C 2.102 178.713 176.600 0.019 0.000 0.988 177 E CA 0.995 57.415 56.400 0.034 0.000 0.811 177 E CB -0.079 29.653 29.700 0.052 0.000 0.746 177 E HN 0.475 nan 8.360 nan 0.000 0.466 178 L N -0.008 121.228 121.223 0.021 0.000 2.313 178 L HA -0.043 4.297 4.340 -0.000 0.000 0.214 178 L C 2.321 179.202 176.870 0.018 0.000 1.119 178 L CA 0.362 55.211 54.840 0.016 0.000 0.809 178 L CB -0.213 41.857 42.059 0.018 0.000 0.933 178 L HN 0.078 nan 8.230 nan 0.000 0.449 179 L N -0.530 120.704 121.223 0.018 0.000 2.209 179 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 179 L C 2.451 179.328 176.870 0.012 0.000 1.094 179 L CA 0.852 55.701 54.840 0.016 0.000 0.790 179 L CB -0.238 41.829 42.059 0.014 0.000 0.932 179 L HN 0.147 nan 8.230 nan 0.000 0.447 180 K N -0.001 120.405 120.400 0.010 0.000 2.147 180 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 180 K C 2.188 178.789 176.600 0.003 0.000 1.049 180 K CA 1.250 57.540 56.287 0.005 0.000 0.936 180 K CB -0.057 32.446 32.500 0.005 0.000 0.722 180 K HN 0.188 nan 8.250 nan 0.000 0.446 181 R N -0.082 120.421 120.500 0.005 0.000 2.161 181 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 181 R C 0.165 176.474 176.300 0.015 0.000 1.055 181 R CA 0.477 56.579 56.100 0.005 0.000 0.996 181 R CB 0.282 30.584 30.300 0.002 0.000 0.901 181 R HN 0.026 nan 8.270 nan 0.000 0.456 182 N N -0.759 117.955 118.700 0.023 0.000 2.752 182 N HA -0.017 4.723 4.740 -0.000 0.000 0.268 182 N C -0.760 174.770 175.510 0.033 0.000 1.190 182 N CA -0.083 52.989 53.050 0.037 0.000 0.897 182 N CB 1.461 39.991 38.487 0.072 0.000 1.515 182 N HN -0.039 nan 8.380 nan 0.000 0.567 183 S N 1.480 117.194 115.700 0.024 0.000 2.605 183 S HA 0.138 4.608 4.470 -0.000 0.000 0.217 183 S C 0.642 175.258 174.600 0.026 0.000 0.958 183 S CA 0.037 58.249 58.200 0.021 0.000 0.919 183 S CB 0.078 63.285 63.200 0.012 0.000 0.780 183 S HN 0.548 nan 8.310 nan 0.000 0.507 184 E N 1.288 121.511 120.200 0.039 0.000 2.437 184 E HA 0.312 4.662 4.350 -0.000 0.000 0.189 184 E C 0.328 176.957 176.600 0.049 0.000 1.054 184 E CA -0.143 56.284 56.400 0.045 0.000 0.874 184 E CB 0.070 29.807 29.700 0.063 0.000 1.011 184 E HN 0.843 nan 8.360 nan 0.000 0.474 185 I N -2.818 117.778 120.570 0.043 0.000 2.892 185 I HA 0.548 4.718 4.170 -0.000 0.000 0.306 185 I C -0.394 175.740 176.117 0.029 0.000 1.078 185 I CA -1.071 60.253 61.300 0.039 0.000 1.032 185 I CB 2.214 40.241 38.000 0.045 0.000 1.229 185 I HN -0.228 nan 8.210 nan 0.000 0.435 186 S N 3.131 118.847 115.700 0.026 0.000 2.532 186 S HA 0.882 5.352 4.470 -0.000 0.000 0.301 186 S C -0.748 173.864 174.600 0.020 0.000 1.083 186 S CA -0.662 57.550 58.200 0.021 0.000 1.025 186 S CB 1.865 65.076 63.200 0.019 0.000 1.056 186 S HN 0.632 nan 8.310 nan 0.000 0.494 187 V N 1.807 121.731 119.914 0.017 0.000 2.623 187 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 187 V C -0.400 175.699 176.094 0.009 0.000 1.054 187 V CA -0.585 61.724 62.300 0.014 0.000 0.882 187 V CB 1.776 33.609 31.823 0.016 0.000 1.002 187 V HN 1.032 nan 8.190 nan 0.000 0.424 188 S N 3.094 118.797 115.700 0.005 0.000 2.621 188 S HA 0.733 5.203 4.470 -0.000 0.000 0.302 188 S C -0.706 173.889 174.600 -0.009 0.000 1.093 188 S CA -0.923 57.276 58.200 -0.002 0.000 1.017 188 S CB 2.030 65.229 63.200 -0.003 0.000 1.077 188 S HN 0.788 nan 8.310 nan 0.000 0.517 189 E N 0.546 120.738 120.200 -0.013 0.000 2.244 189 E HA 0.638 4.988 4.350 -0.000 0.000 0.266 189 E C -1.174 175.408 176.600 -0.030 0.000 0.914 189 E CA -0.579 55.809 56.400 -0.021 0.000 0.794 189 E CB 1.906 31.597 29.700 -0.016 0.000 1.210 189 E HN 0.400 nan 8.360 nan 0.000 0.414 190 I N 1.480 122.026 120.570 -0.041 0.000 2.534 190 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 190 I C -0.781 175.306 176.117 -0.050 0.000 1.094 190 I CA -0.833 60.437 61.300 -0.050 0.000 1.055 190 I CB 1.959 39.917 38.000 -0.070 0.000 1.225 190 I HN 0.551 nan 8.210 nan 0.000 0.435 191 A N 7.496 130.291 122.820 -0.042 0.000 2.807 191 A HA 0.623 4.943 4.320 -0.000 0.000 0.307 191 A C -0.772 176.787 177.584 -0.042 0.000 1.532 191 A CA -0.026 51.989 52.037 -0.038 0.000 1.215 191 A CB -0.224 18.758 19.000 -0.030 0.000 1.127 191 A HN 0.551 nan 8.150 nan 0.000 0.543 192 L N 2.154 123.346 121.223 -0.051 0.000 2.614 192 L HA 0.480 4.820 4.340 -0.000 0.000 0.264 192 L C -1.881 174.954 176.870 -0.057 0.000 0.940 192 L CA -0.368 54.437 54.840 -0.058 0.000 0.903 192 L CB 1.781 43.791 42.059 -0.082 0.000 1.306 192 L HN 0.412 nan 8.230 nan 0.000 0.410 193 N N 5.221 123.899 118.700 -0.036 0.000 2.405 193 N HA 0.527 5.266 4.740 -0.000 0.000 0.299 193 N C -0.641 174.859 175.510 -0.016 0.000 1.075 193 N CA -0.330 52.709 53.050 -0.019 0.000 0.884 193 N CB 2.492 40.988 38.487 0.015 0.000 1.194 193 N HN 0.628 nan 8.380 nan 0.000 0.491 194 I N 2.694 123.259 120.570 -0.010 0.000 2.311 194 I HA 0.050 4.220 4.170 -0.000 0.000 0.297 194 I C 0.890 177.078 176.117 0.119 0.000 1.131 194 I CA -0.104 61.201 61.300 0.009 0.000 1.289 194 I CB 0.055 38.049 38.000 -0.010 0.000 1.446 194 I HN 0.315 nan 8.210 nan 0.000 0.524 195 N N 4.070 122.820 118.700 0.082 0.000 2.432 195 N HA 0.076 4.816 4.740 -0.000 0.000 0.174 195 N C 0.025 175.627 175.510 0.153 0.000 1.037 195 N CA 0.525 53.663 53.050 0.146 0.000 0.892 195 N CB 0.590 39.130 38.487 0.088 0.000 1.049 195 N HN 0.525 nan 8.380 nan 0.000 0.442 196 D N -0.520 119.824 120.400 -0.094 0.000 2.457 196 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 196 D C 0.514 176.338 176.300 -0.793 0.000 1.041 196 D CA -0.651 53.104 54.000 -0.407 0.000 0.861 196 D CB 1.952 42.624 40.800 -0.214 0.000 1.394 196 D HN -0.038 nan 8.370 nan 0.000 0.473 197 Y N 1.838 121.180 120.300 -1.596 0.000 2.173 197 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 197 Y C 2.328 177.900 175.900 -0.546 0.000 1.192 197 Y CA 2.701 59.996 58.100 -1.341 0.000 1.176 197 Y CB -0.178 37.494 38.460 -1.313 0.000 0.969 197 Y HN 0.458 nan 8.280 nan 0.000 0.519 198 T N -3.109 111.275 114.554 -0.283 0.000 3.072 198 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 198 T C 1.355 175.966 174.700 -0.149 0.000 1.127 198 T CA 1.069 63.119 62.100 -0.084 0.000 1.107 198 T CB -0.397 68.499 68.868 0.047 0.000 0.910 198 T HN 0.384 nan 8.240 nan 0.000 0.513 199 D N 1.336 121.583 120.400 -0.256 0.000 2.310 199 D HA 0.046 4.686 4.640 -0.000 0.000 0.212 199 D C 1.849 177.969 176.300 -0.300 0.000 0.965 199 D CA 0.470 54.345 54.000 -0.209 0.000 0.879 199 D CB -0.114 40.578 40.800 -0.179 0.000 0.921 199 D HN 0.435 nan 8.370 nan 0.000 0.510 200 L N 0.346 121.256 121.223 -0.522 0.000 2.275 200 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 200 L C 2.285 178.687 176.870 -0.780 0.000 1.119 200 L CA 0.736 55.102 54.840 -0.790 0.000 0.790 200 L CB -0.402 40.930 42.059 -1.212 0.000 0.919 200 L HN 0.143 nan 8.230 nan 0.000 0.443 201 H N 0.856 119.694 119.070 -0.387 0.000 2.457 201 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 201 H C 1.673 176.975 175.328 -0.043 0.000 1.092 201 H CA 1.112 57.129 56.048 -0.052 0.000 1.309 201 H CB 0.131 29.907 29.762 0.024 0.000 1.382 201 H HN 0.407 nan 8.280 nan 0.000 0.535 202 K N 0.851 121.236 120.400 -0.026 0.000 2.459 202 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 202 K C 0.423 176.975 176.600 -0.081 0.000 1.030 202 K CA 0.056 56.321 56.287 -0.037 0.000 1.026 202 K CB 0.726 33.187 32.500 -0.065 0.000 0.809 202 K HN -0.058 nan 8.250 nan 0.000 0.504 203 V N 4.954 124.779 119.914 -0.147 0.000 2.461 203 V HA 0.100 4.220 4.120 -0.000 0.000 0.275 203 V C -1.803 174.306 176.094 0.024 0.000 1.047 203 V CA -1.729 60.433 62.300 -0.230 0.000 0.955 203 V CB 0.841 32.257 31.823 -0.678 0.000 0.988 203 V HN 0.138 nan 8.190 nan 0.000 0.471 204 P HA 0.125 nan 4.420 nan 0.000 0.273 204 P C -0.373 177.128 177.300 0.336 0.000 1.250 204 P CA -0.382 62.804 63.100 0.144 0.000 0.793 204 P CB 0.820 32.563 31.700 0.073 0.000 1.011 205 E N 0.008 120.380 120.200 0.286 0.000 2.343 205 E HA 0.501 4.851 4.350 -0.000 0.000 0.269 205 E C -1.044 175.719 176.600 0.272 0.000 1.047 205 E CA -0.659 55.923 56.400 0.303 0.000 0.874 205 E CB 0.643 30.449 29.700 0.176 0.000 1.033 205 E HN 0.557 nan 8.360 nan 0.000 0.409 206 A N 3.512 126.505 122.820 0.288 0.000 2.581 206 A HA 0.210 4.530 4.320 -0.000 0.000 0.290 206 A C 0.076 177.773 177.584 0.189 0.000 1.119 206 A CA -0.542 51.639 52.037 0.241 0.000 0.670 206 A CB 1.171 20.366 19.000 0.325 0.000 1.280 206 A HN 0.792 nan 8.150 nan 0.000 0.425 207 D N -0.509 119.992 120.400 0.168 0.000 2.178 207 D HA -0.017 4.623 4.640 -0.000 0.000 0.201 207 D C 0.241 176.697 176.300 0.261 0.000 0.980 207 D CA 2.262 56.366 54.000 0.172 0.000 0.842 207 D CB 0.277 41.155 40.800 0.130 0.000 0.948 207 D HN 0.442 nan 8.370 nan 0.000 0.472 208 I N -1.091 119.636 120.570 0.261 0.000 2.828 208 I HA 0.137 4.307 4.170 -0.000 0.000 0.295 208 I C -1.795 174.561 176.117 0.399 0.000 1.459 208 I CA -0.797 60.648 61.300 0.242 0.000 1.015 208 I CB 1.777 39.895 38.000 0.197 0.000 1.345 208 I HN -0.282 nan 8.210 nan 0.000 0.449 209 W N 6.020 127.396 121.300 0.126 0.000 2.433 209 W HA 0.580 5.240 4.660 -0.000 0.000 0.315 209 W C -0.669 175.922 176.519 0.119 0.000 1.087 209 W CA -1.025 56.389 57.345 0.116 0.000 1.205 209 W CB 1.493 31.028 29.460 0.126 0.000 1.288 209 W HN 0.035 nan 8.180 nan 0.000 0.504 210 V N 4.807 124.886 119.914 0.275 0.000 2.348 210 V HA 0.280 4.400 4.120 -0.000 0.000 0.270 210 V C -0.207 175.978 176.094 0.151 0.000 1.037 210 V CA -0.880 61.535 62.300 0.191 0.000 0.872 210 V CB 0.850 32.748 31.823 0.124 0.000 1.002 210 V HN 0.224 nan 8.190 nan 0.000 0.464 211 V N 4.988 125.006 119.914 0.173 0.000 2.293 211 V HA 0.359 4.478 4.120 -0.000 0.000 0.275 211 V C 0.749 176.877 176.094 0.056 0.000 1.021 211 V CA 0.275 62.634 62.300 0.097 0.000 0.815 211 V CB 1.092 32.976 31.823 0.101 0.000 1.025 211 V HN 1.006 nan 8.190 nan 0.000 0.448 212 S N 2.681 118.396 115.700 0.025 0.000 2.628 212 S HA 0.362 4.832 4.470 -0.000 0.000 0.246 212 S C 0.994 175.590 174.600 -0.006 0.000 1.062 212 S CA 0.412 58.627 58.200 0.024 0.000 1.028 212 S CB 0.435 63.665 63.200 0.051 0.000 0.985 212 S HN 0.908 nan 8.310 nan 0.000 0.551 213 A N 3.003 125.814 122.820 -0.015 0.000 2.531 213 A HA 0.338 4.658 4.320 -0.000 0.000 0.236 213 A C 0.977 178.526 177.584 -0.058 0.000 1.062 213 A CA 0.503 52.531 52.037 -0.015 0.000 0.760 213 A CB 0.099 19.092 19.000 -0.011 0.000 0.995 213 A HN 0.544 nan 8.150 nan 0.000 0.501 214 D N 0.085 120.458 120.400 -0.044 0.000 2.389 214 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 214 D C 0.343 176.631 176.300 -0.021 0.000 1.055 214 D CA 0.509 54.447 54.000 -0.105 0.000 0.856 214 D CB -0.123 40.562 40.800 -0.191 0.000 0.957 214 D HN 0.727 nan 8.370 nan 0.000 0.509 215 H N 1.100 120.124 119.070 -0.078 0.000 2.505 215 H HA 0.486 5.042 4.556 -0.000 0.000 0.338 215 H C -2.625 172.619 175.328 -0.140 0.000 1.057 215 H CA -1.562 54.445 56.048 -0.068 0.000 1.202 215 H CB 1.810 31.572 29.762 0.000 0.000 1.466 215 H HN -0.254 nan 8.280 nan 0.000 0.499 216 P HA 0.040 nan 4.420 nan 0.000 0.276 216 P C 0.672 177.590 177.300 -0.636 0.000 1.244 216 P CA -0.537 62.062 63.100 -0.834 0.000 0.801 216 P CB 0.433 31.509 31.700 -1.039 0.000 1.006 217 F N 0.566 120.326 119.950 -0.318 0.000 2.204 217 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 217 F C 1.100 176.701 175.800 -0.330 0.000 1.058 217 F CA 1.708 59.550 58.000 -0.264 0.000 1.313 217 F CB -1.533 37.334 39.000 -0.221 0.000 1.051 217 F HN 0.243 nan 8.300 nan 0.000 0.505 218 N N 1.026 118.929 118.700 -1.328 0.000 2.238 218 N HA 0.010 4.750 4.740 -0.000 0.000 0.222 218 N C 1.151 175.996 175.510 -1.109 0.000 1.133 218 N CA 0.096 52.481 53.050 -1.108 0.000 0.854 218 N CB -0.360 37.367 38.487 -1.267 0.000 1.041 218 N HN 0.496 nan 8.380 nan 0.000 0.510 219 L N 0.510 121.207 121.223 -0.876 0.000 2.013 219 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 219 L C 2.177 178.802 176.870 -0.408 0.000 1.073 219 L CA 1.207 55.687 54.840 -0.599 0.000 0.753 219 L CB -0.396 41.451 42.059 -0.353 0.000 0.890 219 L HN 0.195 nan 8.230 nan 0.000 0.432 220 I N -0.165 120.137 120.570 -0.445 0.000 2.264 220 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 220 I C 2.005 177.842 176.117 -0.466 0.000 1.111 220 I CA 1.766 62.761 61.300 -0.509 0.000 1.382 220 I CB -0.568 37.002 38.000 -0.717 0.000 1.060 220 I HN 0.381 nan 8.210 nan 0.000 0.418 221 N N -0.522 117.950 118.700 -0.381 0.000 2.069 221 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 221 N C 1.541 177.095 175.510 0.073 0.000 1.031 221 N CA 1.849 54.814 53.050 -0.141 0.000 0.852 221 N CB -0.356 38.055 38.487 -0.126 0.000 1.018 221 N HN 0.370 nan 8.380 nan 0.000 0.423 222 W N 1.126 122.391 121.300 -0.057 0.000 2.332 222 W HA -0.077 4.583 4.660 -0.000 0.000 0.321 222 W C 2.260 178.806 176.519 0.046 0.000 1.219 222 W CA 0.334 57.757 57.345 0.130 0.000 1.277 222 W CB -1.294 28.213 29.460 0.079 0.000 1.161 222 W HN -0.111 nan 8.180 nan 0.000 0.476 223 V N 1.026 121.011 119.914 0.118 0.000 2.392 223 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 223 V C 2.304 178.249 176.094 -0.248 0.000 1.059 223 V CA 2.228 64.488 62.300 -0.067 0.000 1.051 223 V CB -1.024 30.676 31.823 -0.205 0.000 0.658 223 V HN 0.340 nan 8.190 nan 0.000 0.455 224 N N 0.123 118.648 118.700 -0.291 0.000 2.106 224 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 224 N C 1.999 177.441 175.510 -0.114 0.000 1.029 224 N CA 1.591 54.483 53.050 -0.264 0.000 0.848 224 N CB 0.006 38.438 38.487 -0.093 0.000 1.007 224 N HN 0.465 nan 8.380 nan 0.000 0.423 225 K N -0.242 120.182 120.400 0.040 0.000 2.009 225 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 225 K C 2.149 178.806 176.600 0.095 0.000 1.049 225 K CA 1.610 57.950 56.287 0.088 0.000 0.929 225 K CB -0.410 32.201 32.500 0.185 0.000 0.714 225 K HN 0.231 nan 8.250 nan 0.000 0.440 226 Y N 0.690 121.042 120.300 0.087 0.000 2.165 226 Y HA -0.340 4.210 4.550 -0.000 0.000 0.286 226 Y C 2.201 178.018 175.900 -0.140 0.000 1.155 226 Y CA 1.453 59.536 58.100 -0.029 0.000 1.164 226 Y CB -0.272 38.078 38.460 -0.183 0.000 0.978 226 Y HN 0.127 nan 8.280 nan 0.000 0.513 227 C N -1.337 117.910 119.300 -0.089 0.000 2.457 227 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 227 C C 2.772 177.687 174.990 -0.124 0.000 1.309 227 C CA 0.866 59.777 59.018 -0.178 0.000 1.735 227 C CB -1.092 26.582 27.740 -0.110 0.000 1.992 227 C HN 0.489 nan 8.230 nan 0.000 0.493 228 V N 1.003 120.796 119.914 -0.202 0.000 2.287 228 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 228 V C 2.548 178.602 176.094 -0.067 0.000 1.053 228 V CA 2.077 64.299 62.300 -0.131 0.000 1.027 228 V CB -0.586 31.134 31.823 -0.171 0.000 0.646 228 V HN 0.509 nan 8.190 nan 0.000 0.447 229 R N -0.024 120.388 120.500 -0.146 0.000 2.090 229 R HA 0.042 4.382 4.340 -0.000 0.000 0.228 229 R C 2.014 178.183 176.300 -0.218 0.000 1.110 229 R CA 1.296 57.300 56.100 -0.159 0.000 0.973 229 R CB -0.410 29.788 30.300 -0.169 0.000 0.869 229 R HN 0.507 nan 8.270 nan 0.000 0.440 230 A N 0.350 122.950 122.820 -0.366 0.000 2.307 230 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 230 A C 0.158 177.636 177.584 -0.177 0.000 1.228 230 A CA -0.091 51.734 52.037 -0.355 0.000 0.857 230 A CB -0.359 18.248 19.000 -0.655 0.000 0.897 230 A HN 0.510 nan 8.150 nan 0.000 0.495 231 N N -1.215 117.429 118.700 -0.094 0.000 2.738 231 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 231 N C -0.405 175.083 175.510 -0.036 0.000 1.047 231 N CA 0.871 53.909 53.050 -0.020 0.000 0.707 231 N CB -0.741 37.729 38.487 -0.029 0.000 0.937 231 N HN 0.585 nan 8.380 nan 0.000 0.545 232 Q N 0.302 120.080 119.800 -0.037 0.000 2.339 232 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 232 Q C -2.777 173.191 176.000 -0.053 0.000 1.027 232 Q CA -2.116 53.589 55.803 -0.163 0.000 0.759 232 Q CB 1.546 29.992 28.738 -0.486 0.000 1.244 232 Q HN 0.066 nan 8.270 nan 0.000 0.464 233 P HA 0.146 nan 4.420 nan 0.000 0.269 233 P C -1.452 175.832 177.300 -0.027 0.000 1.209 233 P CA 0.190 63.225 63.100 -0.107 0.000 0.776 233 P CB 0.133 31.722 31.700 -0.185 0.000 0.876 234 Y N 1.014 121.284 120.300 -0.050 0.000 2.655 234 Y HA 0.811 5.361 4.550 -0.000 0.000 0.336 234 Y C -1.666 174.241 175.900 0.011 0.000 1.154 234 Y CA -1.558 56.559 58.100 0.029 0.000 1.055 234 Y CB 1.291 39.806 38.460 0.092 0.000 1.295 234 Y HN 0.316 nan 8.280 nan 0.000 0.465 235 I N 2.455 123.129 120.570 0.173 0.000 2.722 235 I HA 0.398 4.568 4.170 -0.000 0.000 0.295 235 I C -1.869 174.418 176.117 0.284 0.000 1.161 235 I CA -0.813 60.538 61.300 0.085 0.000 1.032 235 I CB 2.085 40.098 38.000 0.023 0.000 1.244 235 I HN 0.977 nan 8.210 nan 0.000 0.421 236 N N 5.579 124.430 118.700 0.252 0.000 2.319 236 N HA 0.834 5.574 4.740 -0.000 0.000 0.305 236 N C -1.716 173.908 175.510 0.190 0.000 1.103 236 N CA -0.224 52.960 53.050 0.224 0.000 0.815 236 N CB 2.446 41.071 38.487 0.228 0.000 1.288 236 N HN 0.750 nan 8.380 nan 0.000 0.493 237 A N 1.094 124.001 122.820 0.145 0.000 2.589 237 A HA 0.800 5.120 4.320 -0.000 0.000 0.296 237 A C -0.499 177.134 177.584 0.082 0.000 1.062 237 A CA -0.052 52.083 52.037 0.163 0.000 0.686 237 A CB 1.430 20.530 19.000 0.167 0.000 1.282 237 A HN 0.981 nan 8.150 nan 0.000 0.404 238 G N -0.591 108.259 108.800 0.083 0.000 2.335 238 G HA2 0.659 4.619 3.960 -0.000 0.000 0.291 238 G HA3 0.659 4.619 3.960 -0.000 0.000 0.291 238 G C -1.579 173.359 174.900 0.063 0.000 1.261 238 G CA 0.277 45.362 45.100 -0.024 0.000 0.871 238 G HN 2.106 nan 8.290 nan 0.000 0.491 239 Y N -1.901 118.419 120.300 0.035 0.000 2.534 239 Y HA 0.760 5.310 4.550 -0.000 0.000 0.345 239 Y C -0.902 175.007 175.900 0.015 0.000 1.031 239 Y CA -1.590 56.519 58.100 0.014 0.000 1.022 239 Y CB 1.977 40.447 38.460 0.015 0.000 1.292 239 Y HN 0.445 nan 8.280 nan 0.000 0.459 240 V N 4.458 124.464 119.914 0.153 0.000 2.326 240 V HA 0.280 4.399 4.120 -0.000 0.000 0.281 240 V C 0.052 176.230 176.094 0.141 0.000 1.015 240 V CA -0.699 61.670 62.300 0.114 0.000 0.823 240 V CB 0.178 32.000 31.823 -0.002 0.000 1.009 240 V HN 1.002 nan 8.190 nan 0.000 0.436 241 N N 3.964 122.817 118.700 0.255 0.000 1.320 241 N HA -0.284 4.456 4.740 -0.000 0.000 0.139 241 N C 1.121 176.683 175.510 0.086 0.000 0.550 241 N CA 2.348 55.499 53.050 0.169 0.000 1.036 241 N CB -0.578 37.979 38.487 0.117 0.000 1.344 241 N HN 0.971 nan 8.380 nan 0.000 0.468 242 D N 1.430 121.840 120.400 0.017 0.000 2.342 242 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 242 D C 0.355 176.629 176.300 -0.044 0.000 1.101 242 D CA 0.126 54.133 54.000 0.011 0.000 0.837 242 D CB -0.168 40.629 40.800 -0.006 0.000 0.938 242 D HN 0.474 nan 8.370 nan 0.000 0.508 243 I N 1.209 121.706 120.570 -0.120 0.000 2.377 243 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 243 I C 0.108 176.180 176.117 -0.076 0.000 0.987 243 I CA -1.042 60.095 61.300 -0.272 0.000 1.185 243 I CB 1.901 39.522 38.000 -0.632 0.000 1.341 243 I HN -0.080 nan 8.210 nan 0.000 0.455 244 A N 6.838 129.642 122.820 -0.027 0.000 2.274 244 A HA 0.680 5.000 4.320 -0.000 0.000 0.309 244 A C -0.470 177.177 177.584 0.104 0.000 1.226 244 A CA -0.395 51.688 52.037 0.076 0.000 0.853 244 A CB 0.726 19.769 19.000 0.072 0.000 1.146 244 A HN 0.480 nan 8.150 nan 0.000 0.518 245 V N 3.411 123.408 119.914 0.138 0.000 2.513 245 V HA 0.743 4.862 4.120 -0.000 0.000 0.299 245 V C -0.580 175.685 176.094 0.285 0.000 1.035 245 V CA -0.292 62.100 62.300 0.153 0.000 0.889 245 V CB 1.103 32.971 31.823 0.074 0.000 0.988 245 V HN 0.920 nan 8.190 nan 0.000 0.440 246 F N 1.595 121.580 119.950 0.058 0.000 2.645 246 F HA 0.987 5.514 4.527 -0.000 0.000 0.310 246 F C -0.099 175.744 175.800 0.072 0.000 1.102 246 F CA -0.433 57.604 58.000 0.061 0.000 0.952 246 F CB 1.575 40.605 39.000 0.050 0.000 1.326 246 F HN 1.128 nan 8.300 nan 0.000 0.456 247 G N 1.572 110.309 108.800 -0.105 0.000 2.612 247 G HA2 0.191 4.151 3.960 -0.000 0.000 0.686 247 G HA3 0.191 4.151 3.960 -0.000 0.000 0.686 247 G C -3.479 171.430 174.900 0.015 0.000 1.274 247 G CA -0.748 44.243 45.100 -0.182 0.000 0.849 247 G HN 0.666 nan 8.290 nan 0.000 0.595 248 P HA 0.436 nan 4.420 nan 0.000 0.274 248 P C -0.377 176.853 177.300 -0.117 0.000 1.237 248 P CA -0.452 62.628 63.100 -0.033 0.000 0.793 248 P CB 1.217 32.939 31.700 0.037 0.000 0.977 249 L N 3.846 124.963 121.223 -0.176 0.000 2.262 249 L HA 0.344 4.684 4.340 -0.000 0.000 0.288 249 L C -1.175 175.474 176.870 -0.370 0.000 1.035 249 L CA -1.224 53.434 54.840 -0.303 0.000 0.820 249 L CB -0.741 41.166 42.059 -0.252 0.000 1.204 249 L HN 0.250 nan 8.230 nan 0.000 0.424 250 Y N 5.419 125.279 120.300 -0.733 0.000 2.404 250 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 250 Y C -0.805 174.839 175.900 -0.426 0.000 0.995 250 Y CA -0.407 57.352 58.100 -0.569 0.000 1.201 250 Y CB 0.950 38.978 38.460 -0.720 0.000 1.151 250 Y HN 0.396 nan 8.280 nan 0.000 0.517 251 V N 10.664 130.032 119.914 -0.910 0.000 2.350 251 V HA 0.217 4.337 4.120 -0.000 0.000 0.285 251 V C -1.672 173.902 176.094 -0.867 0.000 1.014 251 V CA -1.739 60.127 62.300 -0.723 0.000 0.831 251 V CB 1.320 32.966 31.823 -0.296 0.000 1.000 251 V HN 0.715 nan 8.190 nan 0.000 0.433 252 P HA -0.239 nan 4.420 nan 0.000 0.214 252 P C 1.696 178.859 177.300 -0.229 0.000 1.164 252 P CA 2.279 65.089 63.100 -0.484 0.000 0.942 252 P CB 0.138 31.731 31.700 -0.178 0.000 0.791 253 G N -1.210 107.499 108.800 -0.152 0.000 2.440 253 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 253 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 253 G C 1.364 176.214 174.900 -0.084 0.000 1.154 253 G CA 1.580 46.630 45.100 -0.084 0.000 0.767 253 G HN 0.527 nan 8.290 nan 0.000 0.552 254 K N -0.374 119.951 120.400 -0.126 0.000 2.646 254 K HA 0.615 4.935 4.320 -0.000 0.000 0.206 254 K C 0.106 176.652 176.600 -0.091 0.000 1.069 254 K CA 0.326 56.561 56.287 -0.086 0.000 1.067 254 K CB 0.313 32.772 32.500 -0.067 0.000 0.807 254 K HN 0.279 nan 8.250 nan 0.000 0.482 255 T N -1.468 113.025 114.554 -0.102 0.000 2.749 255 T HA 0.567 4.917 4.350 -0.000 0.000 0.310 255 T C -0.222 174.496 174.700 0.032 0.000 1.496 255 T CA 0.018 62.076 62.100 -0.070 0.000 1.006 255 T CB 1.509 70.282 68.868 -0.157 0.000 1.457 255 T HN 0.500 nan 8.240 nan 0.000 0.497 256 G N 0.155 108.989 108.800 0.056 0.000 2.572 256 G HA2 0.523 4.483 3.960 -0.000 0.000 0.261 256 G HA3 0.523 4.483 3.960 -0.000 0.000 0.261 256 G C 0.506 175.537 174.900 0.218 0.000 1.197 256 G CA -0.064 45.099 45.100 0.105 0.000 0.870 256 G HN 1.104 nan 8.290 nan 0.000 0.548 257 C N -0.215 119.185 119.300 0.167 0.000 2.564 257 C HA 0.565 5.025 4.460 -0.000 0.000 0.381 257 C C 1.512 176.579 174.990 0.129 0.000 1.297 257 C CA -1.029 58.063 59.018 0.124 0.000 1.846 257 C CB 0.426 28.124 27.740 -0.071 0.000 2.198 257 C HN 0.745 nan 8.230 nan 0.000 0.507 258 Y N 0.274 120.600 120.300 0.044 0.000 2.384 258 Y HA -0.019 4.531 4.550 -0.000 0.000 0.289 258 Y C 2.294 178.202 175.900 0.014 0.000 1.152 258 Y CA 2.414 60.544 58.100 0.049 0.000 1.258 258 Y CB -0.031 38.471 38.460 0.070 0.000 0.979 258 Y HN 0.884 nan 8.280 nan 0.000 0.549 259 E N -2.360 117.867 120.200 0.046 0.000 2.498 259 E HA 0.052 4.402 4.350 -0.000 0.000 0.203 259 E C 1.822 178.403 176.600 -0.031 0.000 1.013 259 E CA 0.090 56.483 56.400 -0.012 0.000 0.927 259 E CB -0.194 29.530 29.700 0.041 0.000 1.012 259 E HN 0.380 nan 8.360 nan 0.000 0.482 260 C N 1.456 120.744 119.300 -0.020 0.000 2.397 260 C HA -0.121 4.339 4.460 -0.000 0.000 0.286 260 C C 1.124 176.092 174.990 -0.036 0.000 1.308 260 C CA 0.875 59.883 59.018 -0.016 0.000 1.805 260 C CB -0.631 27.110 27.740 0.003 0.000 1.952 260 C HN 0.427 nan 8.230 nan 0.000 0.518 261 Q N -1.503 118.258 119.800 -0.066 0.000 3.111 261 Q HA 0.515 4.855 4.340 -0.000 0.000 0.372 261 Q C -0.479 175.471 176.000 -0.084 0.000 0.781 261 Q CA -0.376 55.388 55.803 -0.066 0.000 0.866 261 Q CB 0.561 29.260 28.738 -0.065 0.000 1.351 261 Q HN 0.198 nan 8.270 nan 0.000 0.453 262 K N 0.148 120.501 120.400 -0.078 0.000 2.208 262 K HA 0.797 5.117 4.320 -0.000 0.000 0.247 262 K C -0.835 175.710 176.600 -0.093 0.000 0.953 262 K CA -0.692 55.552 56.287 -0.072 0.000 0.837 262 K CB 1.715 34.195 32.500 -0.034 0.000 1.131 262 K HN 0.309 nan 8.250 nan 0.000 0.431 263 V N 1.485 121.349 119.914 -0.084 0.000 2.903 263 V HA 0.279 4.398 4.120 -0.000 0.000 0.289 263 V C 0.914 176.984 176.094 -0.040 0.000 1.355 263 V CA 0.008 62.266 62.300 -0.071 0.000 0.953 263 V CB 1.298 33.044 31.823 -0.128 0.000 1.102 263 V HN 1.121 nan 8.190 nan 0.000 0.435 264 V N 3.273 123.173 119.914 -0.023 0.000 0.474 264 V HA -0.434 3.686 4.120 -0.000 0.000 0.092 264 V C 1.872 177.939 176.094 -0.045 0.000 2.443 264 V CA 2.971 65.247 62.300 -0.039 0.000 3.665 264 V CB -1.777 30.011 31.823 -0.057 0.000 0.947 264 V HN 2.764 nan 8.190 nan 0.000 0.992 265 A N -1.533 121.272 122.820 -0.025 0.000 3.413 265 A HA 0.191 4.511 4.320 -0.000 0.000 0.268 265 A C 1.242 178.773 177.584 -0.089 0.000 1.128 265 A CA 2.579 54.621 52.037 0.008 0.000 1.062 265 A CB -2.359 16.716 19.000 0.125 0.000 1.121 265 A HN 2.967 nan 8.150 nan 0.000 0.895 266 D N -3.276 116.999 120.400 -0.209 0.000 10.656 266 D HA 0.362 5.002 4.640 -0.000 0.000 0.311 266 D C -0.344 175.552 176.300 -0.673 0.000 3.169 266 D CA -0.090 53.693 54.000 -0.362 0.000 2.827 266 D CB -1.275 39.326 40.800 -0.332 0.000 1.249 266 D HN 1.640 nan 8.370 nan 0.000 0.959 267 L N 0.158 121.075 121.223 -0.510 0.000 2.506 267 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 267 L C 0.090 176.529 176.870 -0.718 0.000 1.228 267 L CA 0.158 54.696 54.840 -0.503 0.000 0.850 267 L CB 0.098 41.910 42.059 -0.412 0.000 1.110 267 L HN 0.655 nan 8.230 nan 0.000 0.496 268 Y N 0.230 120.483 120.300 -0.078 0.000 2.462 268 Y HA 0.597 5.147 4.550 -0.000 0.000 0.346 268 Y C 0.678 176.536 175.900 -0.070 0.000 0.976 268 Y CA -0.733 57.331 58.100 -0.060 0.000 1.044 268 Y CB 1.771 40.205 38.460 -0.043 0.000 1.230 268 Y HN 0.583 nan 8.280 nan 0.000 0.455 269 G N -0.053 108.804 108.800 0.096 0.000 2.583 269 G HA2 0.423 4.383 3.960 -0.000 0.000 0.280 269 G HA3 0.423 4.383 3.960 -0.000 0.000 0.280 269 G C -0.621 174.295 174.900 0.028 0.000 1.376 269 G CA -0.741 44.373 45.100 0.024 0.000 1.043 269 G HN 0.519 nan 8.290 nan 0.000 0.538 270 S N -1.387 114.307 115.700 -0.010 0.000 2.610 270 S HA 0.256 4.726 4.470 -0.000 0.000 0.273 270 S C 0.849 175.431 174.600 -0.029 0.000 1.274 270 S CA -0.431 57.759 58.200 -0.017 0.000 1.023 270 S CB 1.074 64.259 63.200 -0.025 0.000 0.962 270 S HN 0.467 nan 8.310 nan 0.000 0.523 271 E N 1.702 121.885 120.200 -0.029 0.000 2.478 271 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 271 E C -0.264 176.317 176.600 -0.033 0.000 1.045 271 E CA 0.447 56.827 56.400 -0.033 0.000 0.868 271 E CB 0.154 29.834 29.700 -0.035 0.000 0.885 271 E HN 0.541 nan 8.360 nan 0.000 0.505 272 K N 1.127 121.508 120.400 -0.032 0.000 2.227 272 K HA 0.239 4.559 4.320 -0.000 0.000 0.280 272 K C 0.714 177.285 176.600 -0.048 0.000 1.041 272 K CA -0.199 56.072 56.287 -0.028 0.000 0.905 272 K CB 1.719 34.210 32.500 -0.015 0.000 1.068 272 K HN -0.084 nan 8.250 nan 0.000 0.470 273 E N 1.806 121.977 120.200 -0.047 0.000 2.072 273 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 273 E C 1.478 178.037 176.600 -0.067 0.000 0.985 273 E CA 1.747 58.087 56.400 -0.100 0.000 0.801 273 E CB -0.001 29.678 29.700 -0.036 0.000 0.750 273 E HN 0.679 nan 8.360 nan 0.000 0.452 274 N N 0.235 118.953 118.700 0.031 0.000 2.453 274 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 274 N C 1.586 177.130 175.510 0.056 0.000 1.041 274 N CA 0.759 53.862 53.050 0.088 0.000 0.900 274 N CB -0.024 38.503 38.487 0.066 0.000 0.961 274 N HN 0.136 nan 8.380 nan 0.000 0.443 275 I N -0.452 120.123 120.570 0.009 0.000 2.731 275 I HA -0.042 4.127 4.170 -0.000 0.000 0.260 275 I C 1.610 177.716 176.117 -0.019 0.000 1.138 275 I CA 0.387 61.689 61.300 0.004 0.000 1.461 275 I CB -0.122 37.876 38.000 -0.002 0.000 1.128 275 I HN 0.087 nan 8.210 nan 0.000 0.438 276 D N 0.557 120.910 120.400 -0.077 0.000 2.116 276 D HA -0.254 4.386 4.640 -0.000 0.000 0.193 276 D C 2.181 178.419 176.300 -0.102 0.000 0.998 276 D CA 1.618 55.545 54.000 -0.121 0.000 0.836 276 D CB 0.057 40.736 40.800 -0.202 0.000 0.951 276 D HN 0.284 nan 8.370 nan 0.000 0.449 277 H N 0.299 119.375 119.070 0.009 0.000 2.353 277 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 277 H C 2.197 177.531 175.328 0.010 0.000 1.090 277 H CA 1.160 57.214 56.048 0.010 0.000 1.327 277 H CB -0.076 29.692 29.762 0.011 0.000 1.383 277 H HN 0.243 nan 8.280 nan 0.000 0.508 278 K N 0.359 120.832 120.400 0.123 0.000 1.991 278 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 278 K C 2.330 178.957 176.600 0.045 0.000 1.049 278 K CA 1.768 58.097 56.287 0.070 0.000 0.932 278 K CB -0.336 32.194 32.500 0.051 0.000 0.717 278 K HN 0.223 nan 8.250 nan 0.000 0.441 279 I N 0.546 121.129 120.570 0.023 0.000 2.361 279 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 279 I C 1.952 178.074 176.117 0.008 0.000 1.133 279 I CA 1.670 62.973 61.300 0.006 0.000 1.413 279 I CB -0.088 37.904 38.000 -0.014 0.000 1.073 279 I HN -0.076 nan 8.210 nan 0.000 0.424 280 K N 0.287 120.700 120.400 0.021 0.000 2.063 280 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 280 K C 1.963 178.592 176.600 0.048 0.000 1.048 280 K CA 1.890 58.197 56.287 0.033 0.000 0.928 280 K CB -0.501 32.038 32.500 0.066 0.000 0.713 280 K HN 0.440 nan 8.250 nan 0.000 0.442 281 L N 0.637 121.896 121.223 0.060 0.000 2.023 281 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 281 L C 1.790 178.692 176.870 0.053 0.000 1.073 281 L CA 1.508 56.382 54.840 0.057 0.000 0.745 281 L CB -0.427 41.665 42.059 0.054 0.000 0.900 281 L HN 0.192 nan 8.230 nan 0.000 0.435 282 I N 0.364 120.962 120.570 0.047 0.000 2.194 282 I HA -0.365 3.805 4.170 -0.000 0.000 0.246 282 I C 1.906 178.065 176.117 0.069 0.000 1.093 282 I CA 1.496 62.827 61.300 0.053 0.000 1.355 282 I CB -0.500 37.524 38.000 0.041 0.000 1.046 282 I HN 0.402 nan 8.210 nan 0.000 0.413 283 N N 0.108 118.832 118.700 0.039 0.000 2.396 283 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 283 N C 1.960 177.522 175.510 0.086 0.000 1.028 283 N CA 1.456 54.523 53.050 0.029 0.000 0.893 283 N CB -0.270 38.177 38.487 -0.066 0.000 0.967 283 N HN 0.425 nan 8.380 nan 0.000 0.440 284 S N -0.001 115.748 115.700 0.081 0.000 2.461 284 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 284 S C 1.655 176.323 174.600 0.114 0.000 1.005 284 S CA 0.258 58.516 58.200 0.096 0.000 0.942 284 S CB 0.070 63.315 63.200 0.074 0.000 0.776 284 S HN 0.144 nan 8.310 nan 0.000 0.514 285 R N -0.124 120.444 120.500 0.113 0.000 2.310 285 R HA 0.286 4.626 4.340 -0.000 0.000 0.202 285 R C -0.264 176.104 176.300 0.113 0.000 0.933 285 R CA -0.261 55.895 56.100 0.092 0.000 1.054 285 R CB -0.158 30.184 30.300 0.070 0.000 0.985 285 R HN 0.532 nan 8.270 nan 0.000 0.489 286 F N 2.122 122.084 119.950 0.020 0.000 2.495 286 F HA 0.121 4.648 4.527 -0.000 0.000 0.365 286 F C -0.206 175.614 175.800 0.034 0.000 1.090 286 F CA 0.295 58.308 58.000 0.021 0.000 1.235 286 F CB 0.472 39.479 39.000 0.013 0.000 1.119 286 F HN -0.348 nan 8.300 nan 0.000 0.562 287 K N 7.741 127.601 120.400 -0.901 0.000 2.427 287 K HA 0.374 4.694 4.320 -0.000 0.000 0.252 287 K C -2.604 173.293 176.600 -1.172 0.000 0.931 287 K CA -1.896 53.911 56.287 -0.800 0.000 0.793 287 K CB 1.971 34.271 32.500 -0.334 0.000 1.211 287 K HN 0.395 nan 8.250 nan 0.000 0.426 288 P HA 0.075 nan 4.420 nan 0.000 0.271 288 P C -0.988 176.216 177.300 -0.159 0.000 1.216 288 P CA -0.405 62.512 63.100 -0.304 0.000 0.776 288 P CB 0.743 32.561 31.700 0.197 0.000 0.881 289 A N 2.574 125.352 122.820 -0.070 0.000 2.650 289 A HA 0.467 4.787 4.320 -0.000 0.000 0.320 289 A C 0.763 178.321 177.584 -0.044 0.000 1.466 289 A CA -0.244 51.759 52.037 -0.056 0.000 1.099 289 A CB -0.886 18.092 19.000 -0.036 0.000 1.136 289 A HN 0.601 nan 8.150 nan 0.000 0.532 290 T N -1.300 113.201 114.554 -0.087 0.000 2.945 290 T HA 0.702 5.052 4.350 -0.000 0.000 0.286 290 T C -0.785 173.913 174.700 -0.003 0.000 1.025 290 T CA -0.634 61.368 62.100 -0.163 0.000 1.039 290 T CB 1.244 69.857 68.868 -0.424 0.000 1.068 290 T HN 0.480 nan 8.240 nan 0.000 0.497 291 F N 1.815 121.631 119.950 -0.224 0.000 2.577 291 F HA 0.664 5.191 4.527 -0.000 0.000 0.344 291 F C 0.957 176.658 175.800 -0.165 0.000 1.145 291 F CA -1.816 56.093 58.000 -0.151 0.000 0.996 291 F CB 0.712 39.648 39.000 -0.106 0.000 1.248 291 F HN 0.901 nan 8.300 nan 0.000 0.447 292 A N 6.707 129.372 122.820 -0.257 0.000 1.915 292 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 292 A C -0.755 176.573 177.584 -0.427 0.000 1.198 292 A CA 2.253 54.102 52.037 -0.314 0.000 0.647 292 A CB -1.893 16.970 19.000 -0.229 0.000 0.825 292 A HN 0.624 nan 8.150 nan 0.000 0.456 293 P HA -0.108 nan 4.420 nan 0.000 0.218 293 P C 1.628 178.710 177.300 -0.363 0.000 1.146 293 P CA 1.136 63.902 63.100 -0.556 0.000 0.813 293 P CB -0.109 31.122 31.700 -0.782 0.000 0.778 294 V N -0.250 119.475 119.914 -0.315 0.000 2.244 294 V HA -0.260 3.860 4.120 -0.000 0.000 0.244 294 V C 2.199 178.219 176.094 -0.123 0.000 1.042 294 V CA 1.798 64.020 62.300 -0.131 0.000 1.006 294 V CB -1.183 30.628 31.823 -0.020 0.000 0.641 294 V HN 0.155 nan 8.190 nan 0.000 0.446 295 N N 0.242 118.851 118.700 -0.152 0.000 2.161 295 N HA -0.333 4.407 4.740 -0.000 0.000 0.199 295 N C 1.644 177.033 175.510 -0.201 0.000 0.990 295 N CA 2.212 55.186 53.050 -0.127 0.000 0.902 295 N CB -0.378 38.009 38.487 -0.166 0.000 1.074 295 N HN 0.577 nan 8.380 nan 0.000 0.556 296 N N 0.438 118.950 118.700 -0.314 0.000 2.104 296 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 296 N C 1.899 177.204 175.510 -0.342 0.000 1.024 296 N CA 1.045 53.799 53.050 -0.493 0.000 0.853 296 N CB -0.059 38.171 38.487 -0.429 0.000 1.008 296 N HN 0.076 nan 8.380 nan 0.000 0.424 297 V N 1.784 121.570 119.914 -0.213 0.000 2.295 297 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 297 V C 2.519 178.511 176.094 -0.171 0.000 1.049 297 V CA 1.885 64.093 62.300 -0.153 0.000 1.024 297 V CB -0.900 30.875 31.823 -0.080 0.000 0.648 297 V HN 0.285 nan 8.190 nan 0.000 0.447 298 A N 0.178 122.931 122.820 -0.112 0.000 1.865 298 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 298 A C 2.452 179.946 177.584 -0.151 0.000 1.191 298 A CA 2.423 54.410 52.037 -0.083 0.000 0.623 298 A CB -0.998 18.037 19.000 0.058 0.000 0.826 298 A HN 0.594 nan 8.150 nan 0.000 0.444 299 A N -0.329 122.417 122.820 -0.123 0.000 1.908 299 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 299 A C 2.512 180.041 177.584 -0.090 0.000 1.181 299 A CA 2.422 54.408 52.037 -0.085 0.000 0.627 299 A CB -1.022 17.919 19.000 -0.098 0.000 0.818 299 A HN 1.099 nan 8.150 nan 0.000 0.445 300 A N -0.530 122.201 122.820 -0.149 0.000 1.872 300 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 300 A C 2.161 179.636 177.584 -0.183 0.000 1.187 300 A CA 1.367 53.342 52.037 -0.103 0.000 0.614 300 A CB -0.601 18.340 19.000 -0.098 0.000 0.826 300 A HN 0.444 nan 8.150 nan 0.000 0.442 301 L N -0.738 120.275 121.223 -0.350 0.000 2.131 301 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 301 L C 2.808 179.335 176.870 -0.571 0.000 1.092 301 L CA 1.269 55.763 54.840 -0.576 0.000 0.759 301 L CB -0.593 40.817 42.059 -1.082 0.000 0.903 301 L HN 0.690 nan 8.230 nan 0.000 0.435 302 C N -0.001 119.023 119.300 -0.460 0.000 2.432 302 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 302 C C 3.127 178.103 174.990 -0.023 0.000 1.249 302 C CA 0.920 59.865 59.018 -0.123 0.000 1.725 302 C CB -0.759 26.980 27.740 -0.000 0.000 2.028 302 C HN 0.571 nan 8.230 nan 0.000 0.477 303 A N 0.471 123.273 122.820 -0.029 0.000 1.902 303 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 303 A C 2.510 180.104 177.584 0.016 0.000 1.181 303 A CA 2.342 54.388 52.037 0.015 0.000 0.623 303 A CB -1.213 17.801 19.000 0.023 0.000 0.818 303 A HN 0.932 nan 8.150 nan 0.000 0.443 304 A N -0.136 122.671 122.820 -0.022 0.000 1.908 304 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 304 A C 1.841 179.440 177.584 0.026 0.000 1.181 304 A CA 1.987 54.022 52.037 -0.004 0.000 0.627 304 A CB -0.592 18.384 19.000 -0.041 0.000 0.818 304 A HN 0.457 nan 8.150 nan 0.000 0.445 305 D N -0.521 119.902 120.400 0.039 0.000 2.144 305 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 305 D C 2.065 178.417 176.300 0.086 0.000 0.978 305 D CA 1.199 55.245 54.000 0.077 0.000 0.833 305 D CB -0.229 40.665 40.800 0.156 0.000 0.961 305 D HN 0.198 nan 8.370 nan 0.000 0.470 306 V N 1.011 120.979 119.914 0.091 0.000 2.407 306 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 306 V C 2.475 178.644 176.094 0.124 0.000 1.055 306 V CA 1.017 63.394 62.300 0.129 0.000 1.049 306 V CB -0.242 31.647 31.823 0.110 0.000 0.662 306 V HN 0.173 nan 8.190 nan 0.000 0.455 307 I N -0.477 120.145 120.570 0.086 0.000 2.226 307 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 307 I C 2.506 178.654 176.117 0.052 0.000 1.100 307 I CA 1.628 62.984 61.300 0.093 0.000 1.374 307 I CB -0.326 37.761 38.000 0.145 0.000 1.057 307 I HN 0.245 nan 8.210 nan 0.000 0.413 308 K N -0.065 120.303 120.400 -0.054 0.000 2.057 308 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 308 K C 2.122 178.605 176.600 -0.194 0.000 1.050 308 K CA 1.442 57.515 56.287 -0.357 0.000 0.935 308 K CB -0.316 31.944 32.500 -0.400 0.000 0.715 308 K HN 0.147 nan 8.250 nan 0.000 0.439 309 F N 2.049 121.903 119.950 -0.160 0.000 2.075 309 F HA -0.171 4.356 4.527 -0.000 0.000 0.297 309 F C 1.876 177.610 175.800 -0.109 0.000 1.113 309 F CA 1.329 59.255 58.000 -0.124 0.000 1.218 309 F CB -0.249 38.703 39.000 -0.080 0.000 0.984 309 F HN -0.127 nan 8.300 nan 0.000 0.472 310 I N 0.006 120.469 120.570 -0.179 0.000 2.202 310 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 310 I C 2.581 178.553 176.117 -0.242 0.000 1.091 310 I CA 1.496 62.645 61.300 -0.253 0.000 1.368 310 I CB -1.258 36.702 38.000 -0.066 0.000 1.058 310 I HN 0.275 nan 8.210 nan 0.000 0.410 311 G N 0.130 108.834 108.800 -0.160 0.000 2.776 311 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.209 311 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.209 311 G C 0.820 175.641 174.900 -0.131 0.000 1.145 311 G CA -0.029 44.988 45.100 -0.138 0.000 0.791 311 G HN 0.268 nan 8.290 nan 0.000 0.530 312 K N -1.100 119.166 120.400 -0.223 0.000 2.975 312 K HA -0.289 4.031 4.320 -0.000 0.000 0.257 312 K C 0.744 177.257 176.600 -0.144 0.000 1.005 312 K CA 1.502 57.658 56.287 -0.218 0.000 0.738 312 K CB -2.451 29.927 32.500 -0.204 0.000 1.236 312 K HN 0.869 nan 8.250 nan 0.000 0.483 313 Y N -2.396 117.776 120.300 -0.214 0.000 2.458 313 Y HA 0.441 4.991 4.550 -0.000 0.000 0.254 313 Y C 0.716 176.541 175.900 -0.125 0.000 1.120 313 Y CA 0.058 58.033 58.100 -0.208 0.000 1.282 313 Y CB 0.744 39.025 38.460 -0.298 0.000 1.109 313 Y HN 0.058 nan 8.280 nan 0.000 0.526 314 S N 0.047 115.437 115.700 -0.517 0.000 2.565 314 S HA 0.231 4.701 4.470 -0.000 0.000 0.269 314 S C -1.628 172.848 174.600 -0.206 0.000 1.153 314 S CA -0.864 57.177 58.200 -0.264 0.000 0.835 314 S CB 1.449 64.446 63.200 -0.338 0.000 1.122 314 S HN 0.339 nan 8.310 nan 0.000 0.462 315 E N 2.493 122.659 120.200 -0.056 0.000 2.351 315 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 315 E C -2.247 174.339 176.600 -0.024 0.000 1.031 315 E CA -1.608 54.775 56.400 -0.028 0.000 0.911 315 E CB 0.444 30.152 29.700 0.014 0.000 0.986 315 E HN 0.293 nan 8.360 nan 0.000 0.446 316 P HA -0.060 nan 4.420 nan 0.000 0.268 316 P C 0.452 177.781 177.300 0.047 0.000 1.205 316 P CA -0.278 62.833 63.100 0.019 0.000 0.771 316 P CB 0.626 32.349 31.700 0.037 0.000 0.858 317 L N 2.341 123.625 121.223 0.101 0.000 2.141 317 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 317 L C 1.730 178.633 176.870 0.054 0.000 1.094 317 L CA 2.044 56.957 54.840 0.122 0.000 0.763 317 L CB -1.363 40.838 42.059 0.238 0.000 0.908 317 L HN 0.402 nan 8.230 nan 0.000 0.437 318 S N -1.954 113.767 115.700 0.035 0.000 2.582 318 S HA 0.195 4.665 4.470 -0.000 0.000 0.234 318 S C 0.446 174.988 174.600 -0.096 0.000 0.961 318 S CA -0.591 57.538 58.200 -0.118 0.000 0.953 318 S CB -0.427 62.633 63.200 -0.233 0.000 0.800 318 S HN -0.008 nan 8.310 nan 0.000 0.471 319 L N 3.461 124.647 121.223 -0.062 0.000 2.578 319 L HA 0.175 4.515 4.340 -0.000 0.000 0.279 319 L C 0.739 177.574 176.870 -0.059 0.000 1.227 319 L CA 0.746 55.544 54.840 -0.069 0.000 0.900 319 L CB -0.910 41.122 42.059 -0.046 0.000 1.144 319 L HN 0.355 nan 8.230 nan 0.000 0.496 320 N N 1.409 120.077 118.700 -0.054 0.000 2.708 320 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 320 N C -0.270 175.212 175.510 -0.047 0.000 1.123 320 N CA 1.001 54.029 53.050 -0.037 0.000 0.739 320 N CB -0.781 37.689 38.487 -0.027 0.000 1.113 320 N HN 0.623 nan 8.380 nan 0.000 0.561 321 K N -0.073 120.285 120.400 -0.070 0.000 2.535 321 K HA 0.370 4.690 4.320 -0.000 0.000 0.251 321 K C -0.489 176.034 176.600 -0.128 0.000 0.942 321 K CA -0.573 55.660 56.287 -0.090 0.000 0.798 321 K CB 2.515 34.955 32.500 -0.099 0.000 1.267 321 K HN 0.088 nan 8.250 nan 0.000 0.434 322 R N 4.238 124.679 120.500 -0.098 0.000 2.295 322 R HA 0.466 4.806 4.340 -0.000 0.000 0.324 322 R C -1.017 175.225 176.300 -0.096 0.000 0.968 322 R CA -0.360 55.682 56.100 -0.096 0.000 0.837 322 R CB 0.569 30.852 30.300 -0.028 0.000 1.133 322 R HN 0.546 nan 8.270 nan 0.000 0.450 323 I N 3.608 124.060 120.570 -0.196 0.000 2.378 323 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 323 I C 0.357 176.508 176.117 0.056 0.000 0.992 323 I CA -0.911 60.321 61.300 -0.114 0.000 1.154 323 I CB 2.189 39.970 38.000 -0.367 0.000 1.315 323 I HN 0.748 nan 8.210 nan 0.000 0.448 324 G N 6.889 115.802 108.800 0.189 0.000 2.416 324 G HA2 0.750 4.710 3.960 -0.000 0.000 0.324 324 G HA3 0.750 4.710 3.960 -0.000 0.000 0.324 324 G C -0.861 174.229 174.900 0.317 0.000 1.194 324 G CA -0.395 44.808 45.100 0.172 0.000 0.922 324 G HN 0.496 nan 8.290 nan 0.000 0.467 325 I N 2.248 122.940 120.570 0.204 0.000 2.382 325 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 325 I C -0.091 176.150 176.117 0.207 0.000 1.007 325 I CA -0.704 60.761 61.300 0.274 0.000 1.142 325 I CB 1.428 39.551 38.000 0.205 0.000 1.289 325 I HN 0.392 nan 8.210 nan 0.000 0.453 326 W N 4.212 125.521 121.300 0.015 0.000 2.202 326 W HA 0.122 4.782 4.660 -0.000 0.000 0.332 326 W C 1.239 177.783 176.519 0.043 0.000 1.263 326 W CA -0.059 57.296 57.345 0.016 0.000 1.223 326 W CB 1.624 31.065 29.460 -0.032 0.000 1.128 326 W HN 0.628 nan 8.180 nan 0.000 0.573 327 S N -0.760 115.067 115.700 0.211 0.000 2.524 327 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 327 S C 0.636 175.339 174.600 0.172 0.000 1.040 327 S CA 0.392 58.707 58.200 0.192 0.000 0.915 327 S CB -0.092 63.243 63.200 0.224 0.000 0.831 327 S HN 0.510 nan 8.310 nan 0.000 0.492 328 D N 1.892 122.390 120.400 0.165 0.000 2.319 328 D HA 0.182 4.822 4.640 -0.000 0.000 0.230 328 D C 0.403 176.778 176.300 0.125 0.000 1.094 328 D CA -0.107 53.963 54.000 0.117 0.000 0.856 328 D CB -0.370 40.476 40.800 0.077 0.000 0.915 328 D HN 0.842 nan 8.370 nan 0.000 0.517 329 E N -1.081 119.213 120.200 0.156 0.000 2.422 329 E HA 0.307 4.657 4.350 -0.000 0.000 0.280 329 E C -1.269 175.377 176.600 0.078 0.000 1.091 329 E CA -1.016 55.435 56.400 0.084 0.000 0.849 329 E CB 0.319 30.034 29.700 0.024 0.000 1.353 329 E HN -0.099 nan 8.360 nan 0.000 0.449 330 I N 1.526 122.110 120.570 0.024 0.000 2.311 330 I HA 0.258 4.427 4.170 -0.000 0.000 0.297 330 I C -0.175 175.914 176.117 -0.047 0.000 1.131 330 I CA 0.277 61.588 61.300 0.018 0.000 1.289 330 I CB 0.089 38.098 38.000 0.015 0.000 1.446 330 I HN 0.327 nan 8.210 nan 0.000 0.524 331 K N 7.411 127.783 120.400 -0.046 0.000 2.589 331 K HA 0.540 4.860 4.320 -0.000 0.000 0.253 331 K C -1.645 174.905 176.600 -0.083 0.000 0.974 331 K CA -0.510 55.632 56.287 -0.241 0.000 0.835 331 K CB 1.759 33.848 32.500 -0.686 0.000 1.272 331 K HN 0.429 nan 8.250 nan 0.000 0.444 332 I N 3.966 124.489 120.570 -0.078 0.000 2.447 332 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 332 I C -0.600 175.584 176.117 0.112 0.000 1.023 332 I CA -0.746 60.615 61.300 0.102 0.000 1.083 332 I CB 1.755 39.845 38.000 0.149 0.000 1.245 332 I HN 0.596 nan 8.210 nan 0.000 0.434 333 H N 3.253 122.461 119.070 0.230 0.000 2.529 333 H HA 0.514 5.070 4.556 -0.000 0.000 0.348 333 H C -0.337 175.076 175.328 0.142 0.000 1.152 333 H CA -0.806 55.332 56.048 0.149 0.000 1.202 333 H CB 2.090 31.966 29.762 0.189 0.000 1.562 333 H HN 0.569 nan 8.280 nan 0.000 0.515 334 S N 2.663 118.479 115.700 0.193 0.000 2.502 334 S HA 0.307 4.777 4.470 -0.000 0.000 0.304 334 S C -0.672 173.954 174.600 0.043 0.000 1.097 334 S CA -1.051 57.202 58.200 0.090 0.000 1.045 334 S CB 1.895 65.117 63.200 0.037 0.000 1.019 334 S HN 0.619 nan 8.310 nan 0.000 0.481 335 Q N 2.402 122.216 119.800 0.022 0.000 2.256 335 Q HA 0.308 4.648 4.340 -0.000 0.000 0.254 335 Q C -0.096 175.883 176.000 -0.035 0.000 0.916 335 Q CA -0.313 55.483 55.803 -0.013 0.000 0.932 335 Q CB 0.987 29.711 28.738 -0.022 0.000 1.207 335 Q HN 0.791 nan 8.270 nan 0.000 0.426 336 N N 3.189 121.867 118.700 -0.037 0.000 2.442 336 N HA 0.086 4.826 4.740 -0.000 0.000 0.265 336 N C -0.532 174.948 175.510 -0.050 0.000 1.138 336 N CA 0.189 53.216 53.050 -0.038 0.000 0.956 336 N CB 0.503 38.972 38.487 -0.030 0.000 1.067 336 N HN 0.572 nan 8.380 nan 0.000 0.474 337 M N 2.884 122.455 119.600 -0.048 0.000 3.004 337 M HA 0.205 4.685 4.480 -0.000 0.000 0.365 337 M C 0.587 176.873 176.300 -0.023 0.000 1.317 337 M CA -0.569 54.701 55.300 -0.050 0.000 0.821 337 M CB 1.154 33.716 32.600 -0.064 0.000 1.387 337 M HN 0.418 nan 8.290 nan 0.000 0.501 338 G N 1.006 109.793 108.800 -0.021 0.000 2.569 338 G HA2 0.304 4.264 3.960 -0.000 0.000 0.249 338 G HA3 0.304 4.264 3.960 -0.000 0.000 0.249 338 G C -0.243 174.656 174.900 -0.002 0.000 1.216 338 G CA -0.432 44.662 45.100 -0.011 0.000 0.845 338 G HN 0.512 nan 8.290 nan 0.000 0.568 339 R N -0.032 120.471 120.500 0.006 0.000 2.522 339 R HA 0.245 4.585 4.340 -0.000 0.000 0.284 339 R C 0.141 176.444 176.300 0.006 0.000 1.032 339 R CA 0.206 56.316 56.100 0.016 0.000 1.049 339 R CB 0.285 30.596 30.300 0.018 0.000 0.956 339 R HN 0.380 nan 8.270 nan 0.000 0.422 340 S N 4.647 120.351 115.700 0.007 0.000 2.433 340 S HA 0.368 4.838 4.470 -0.000 0.000 0.310 340 S C -1.839 172.761 174.600 -0.000 0.000 1.097 340 S CA -1.872 56.326 58.200 -0.003 0.000 1.103 340 S CB 1.603 64.798 63.200 -0.009 0.000 0.992 340 S HN 0.580 nan 8.310 nan 0.000 0.469 341 P HA -0.008 nan 4.420 nan 0.000 0.225 341 P C 0.756 178.050 177.300 -0.011 0.000 1.148 341 P CA 0.560 63.656 63.100 -0.008 0.000 0.779 341 P CB 0.235 31.927 31.700 -0.014 0.000 0.780 342 V N -1.808 118.097 119.914 -0.015 0.000 3.578 342 V HA 0.060 4.180 4.120 -0.000 0.000 0.290 342 V C 1.101 177.186 176.094 -0.015 0.000 1.376 342 V CA -0.293 61.995 62.300 -0.020 0.000 1.083 342 V CB -0.401 31.403 31.823 -0.032 0.000 0.911 342 V HN 0.162 nan 8.190 nan 0.000 0.433 343 C N 2.271 121.566 119.300 -0.008 0.000 2.465 343 C HA -0.008 4.452 4.460 -0.000 0.000 0.402 343 C C 2.268 177.256 174.990 -0.003 0.000 1.448 343 C CA 0.848 59.864 59.018 -0.004 0.000 1.589 343 C CB 0.091 27.834 27.740 0.005 0.000 2.535 343 C HN 0.700 nan 8.230 nan 0.000 0.600 344 S N 3.283 118.982 115.700 -0.003 0.000 2.603 344 S HA 0.027 4.497 4.470 -0.000 0.000 0.220 344 S C 0.850 175.448 174.600 -0.002 0.000 0.967 344 S CA 0.693 58.891 58.200 -0.003 0.000 0.920 344 S CB -0.049 63.150 63.200 -0.002 0.000 0.773 344 S HN 0.770 nan 8.310 nan 0.000 0.529 345 V N 0.703 120.617 119.914 -0.000 0.000 2.911 345 V HA 0.077 4.197 4.120 -0.000 0.000 0.237 345 V C 2.125 178.216 176.094 -0.005 0.000 1.156 345 V CA 0.826 63.123 62.300 -0.005 0.000 1.180 345 V CB 0.273 32.094 31.823 -0.004 0.000 0.932 345 V HN 0.856 nan 8.190 nan 0.000 0.483 346 C N -0.084 119.220 119.300 0.007 0.000 3.243 346 C HA 0.706 5.166 4.460 -0.000 0.000 0.286 346 C C 1.064 176.070 174.990 0.027 0.000 1.373 346 C CA -0.380 58.654 59.018 0.026 0.000 1.749 346 C CB -1.128 26.649 27.740 0.062 0.000 2.313 346 C HN 0.360 nan 8.230 nan 0.000 0.644 347 G N -0.101 108.707 108.800 0.013 0.000 2.410 347 G HA2 0.494 4.454 3.960 -0.000 0.000 0.330 347 G HA3 0.494 4.454 3.960 -0.000 0.000 0.330 347 G C 0.175 175.075 174.900 0.000 0.000 1.142 347 G CA 0.273 45.377 45.100 0.007 0.000 0.902 347 G HN 0.692 nan 8.290 nan 0.000 0.491 348 N N 0.925 119.624 118.700 -0.002 0.000 2.401 348 N HA 0.422 5.162 4.740 -0.000 0.000 0.264 348 N C 0.450 175.954 175.510 -0.011 0.000 1.238 348 N CA -0.425 52.621 53.050 -0.006 0.000 0.889 348 N CB 0.124 38.608 38.487 -0.004 0.000 1.196 348 N HN 0.692 nan 8.380 nan 0.000 0.511 349 R N -1.898 118.593 120.500 -0.015 0.000 2.663 349 R HA 0.795 5.135 4.340 -0.000 0.000 0.267 349 R C -0.701 175.583 176.300 -0.027 0.000 1.038 349 R CA -0.643 55.444 56.100 -0.021 0.000 0.886 349 R CB 1.123 31.410 30.300 -0.022 0.000 1.249 349 R HN 0.246 nan 8.270 nan 0.000 0.463 350 M N 1.860 121.440 119.600 -0.033 0.000 2.478 350 M HA 0.541 5.021 4.480 -0.000 0.000 0.327 350 M C -0.660 175.606 176.300 -0.057 0.000 1.187 350 M CA -0.605 54.671 55.300 -0.040 0.000 1.022 350 M CB 0.982 33.560 32.600 -0.037 0.000 1.629 350 M HN 0.602 nan 8.290 nan 0.000 0.461 351 L N 2.736 123.918 121.223 -0.068 0.000 2.260 351 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 351 L C 0.427 177.218 176.870 -0.131 0.000 1.057 351 L CA -0.389 54.390 54.840 -0.102 0.000 0.811 351 L CB 0.765 42.761 42.059 -0.105 0.000 1.184 351 L HN 1.060 nan 8.230 nan 0.000 0.429 352 E N 3.153 123.259 120.200 -0.156 0.000 2.288 352 E HA 0.409 4.759 4.350 -0.000 0.000 0.268 352 E C -1.015 175.451 176.600 -0.224 0.000 0.885 352 E CA -0.755 55.553 56.400 -0.152 0.000 0.767 352 E CB 1.501 31.150 29.700 -0.086 0.000 1.220 352 E HN 0.558 nan 8.360 nan 0.000 0.427 353 H N 1.392 120.425 119.070 -0.062 0.000 2.690 353 H HA 0.145 4.701 4.556 -0.000 0.000 0.365 353 H C 0.063 175.344 175.328 -0.079 0.000 1.142 353 H CA -0.025 55.992 56.048 -0.053 0.000 1.417 353 H CB 0.551 30.328 29.762 0.025 0.000 1.446 353 H HN 0.580 nan 8.280 nan 0.000 0.599 354 H N 1.704 120.834 119.070 0.099 0.000 2.964 354 H HA -0.081 4.475 4.556 -0.000 0.000 0.328 354 H C 0.203 175.434 175.328 -0.161 0.000 1.030 354 H CA 0.590 56.566 56.048 -0.121 0.000 1.445 354 H CB 0.252 29.827 29.762 -0.311 0.000 1.449 354 H HN 0.555 nan 8.280 nan 0.000 0.581 355 H N 3.103 122.102 119.070 -0.119 0.000 2.597 355 H HA 0.184 4.740 4.556 -0.000 0.000 0.303 355 H C -0.750 174.490 175.328 -0.147 0.000 1.057 355 H CA -0.627 55.371 56.048 -0.082 0.000 1.261 355 H CB -0.035 29.724 29.762 -0.004 0.000 1.397 355 H HN 0.573 nan 8.280 nan 0.000 0.461 356 H N 3.670 122.515 119.070 -0.374 0.000 2.690 356 H HA 0.099 4.655 4.556 -0.000 0.000 0.289 356 H C -0.427 174.676 175.328 -0.374 0.000 1.089 356 H CA -0.622 55.268 56.048 -0.263 0.000 1.299 356 H CB 0.066 29.742 29.762 -0.142 0.000 1.405 356 H HN 0.675 nan 8.280 nan 0.000 0.463 357 H N 3.282 122.229 119.070 -0.204 0.000 3.291 357 H HA 0.257 4.812 4.556 -0.000 0.000 0.256 357 H C 0.630 175.942 175.328 -0.026 0.000 1.315 357 H CA 1.839 57.836 56.048 -0.085 0.000 1.521 357 H CB -1.279 28.505 29.762 0.037 0.000 1.621 357 H HN 0.981 nan 8.280 nan 0.000 0.498 358 H N 0.000 118.897 119.070 -0.289 0.000 2.539 358 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 358 H CA 0.000 55.929 56.048 -0.198 0.000 1.023 358 H CB 0.000 29.648 29.762 -0.189 0.000 1.292 358 H HN 0.000 nan 8.280 nan 0.000 0.496