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 2bw0_1_A DATA FIRST_RESID -2 DATA SEQUENCE QSXMKIAVIG QSLFGQEVYC HLRKEGHEVV GVFTVPDKDG KADPLGLEAE DATA SEQUENCE KDGVPVFKYS RWRAKGQALP DVVAKYQALG AELNVLPFCS QFIPMEIISA DATA SEQUENCE PRHGSIIYHP SLLPRHRGAS AINWTLIHGD KKGGFSIFWA DDGLDTGDLL DATA SEQUENCE LQKECEVLPD DTVSTLYNRF LFPEGIKGMV QAVRLIAEGK APRLPQPEEG DATA SEQUENCE ATYEGIQKKE TAKINWDQPA EAIHNWIRGN DKVPGAWTEA CEQKLTFFNS DATA SEQUENCE TLNTSGLVPE GDALPIPGAH RPGVVTKAGL ILFGNDDKML LVKNIQLEDG DATA SEQUENCE KMILASNFFK 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 -2 Q HA 0.000 nan 4.340 nan 0.000 0.214 -2 Q C 0.000 176.094 176.000 0.156 0.000 1.003 -2 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 -2 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 2 K N 2.499 122.973 120.400 0.124 0.000 2.285 2 K HA 0.663 4.982 4.320 -0.001 0.000 0.286 2 K C -1.119 175.539 176.600 0.096 0.000 1.072 2 K CA 0.048 56.395 56.287 0.099 0.000 0.913 2 K CB 0.659 33.205 32.500 0.076 0.000 1.067 2 K HN 0.428 nan 8.250 nan 0.000 0.479 3 I N 2.277 122.904 120.570 0.095 0.000 2.433 3 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 3 I C -0.203 176.009 176.117 0.158 0.000 1.001 3 I CA -1.014 60.347 61.300 0.102 0.000 1.119 3 I CB 1.993 40.023 38.000 0.050 0.000 1.289 3 I HN 0.562 nan 8.210 nan 0.000 0.438 4 A N 6.283 129.229 122.820 0.211 0.000 2.290 4 A HA 0.676 4.995 4.320 -0.001 0.000 0.310 4 A C -0.528 177.246 177.584 0.317 0.000 1.202 4 A CA -0.429 51.808 52.037 0.333 0.000 0.837 4 A CB 0.900 20.189 19.000 0.482 0.000 1.139 4 A HN 0.465 nan 8.150 nan 0.000 0.509 5 V N 4.337 124.463 119.914 0.354 0.000 2.370 5 V HA 0.347 4.467 4.120 -0.001 0.000 0.283 5 V C -0.281 176.033 176.094 0.367 0.000 1.023 5 V CA -0.048 62.434 62.300 0.302 0.000 0.857 5 V CB 1.021 33.020 31.823 0.294 0.000 0.985 5 V HN 0.719 nan 8.190 nan 0.000 0.443 6 I N 4.977 125.722 120.570 0.293 0.000 2.390 6 I HA 0.790 4.959 4.170 -0.001 0.000 0.283 6 I C 0.593 176.839 176.117 0.214 0.000 1.016 6 I CA 0.091 61.579 61.300 0.313 0.000 1.151 6 I CB 1.423 39.522 38.000 0.165 0.000 1.293 6 I HN 0.805 nan 8.210 nan 0.000 0.458 7 G N 5.365 114.293 108.800 0.214 0.000 2.428 7 G HA2 0.576 4.536 3.960 -0.001 0.000 0.305 7 G HA3 0.576 4.536 3.960 -0.001 0.000 0.305 7 G C -2.034 172.881 174.900 0.026 0.000 1.260 7 G CA -0.444 44.728 45.100 0.122 0.000 0.853 7 G HN 0.553 nan 8.290 nan 0.000 0.480 8 Q N -1.815 117.915 119.800 -0.115 0.000 2.738 8 Q HA 0.658 4.997 4.340 -0.001 0.000 0.301 8 Q C -0.246 175.618 176.000 -0.227 0.000 0.901 8 Q CA -0.076 55.594 55.803 -0.221 0.000 0.756 8 Q CB 1.241 29.761 28.738 -0.364 0.000 1.463 8 Q HN 2.308 nan 8.270 nan 0.000 0.432 9 S N -1.209 114.419 115.700 -0.121 0.000 3.918 9 S HA -0.197 4.273 4.470 -0.001 0.000 0.653 9 S C 0.334 175.070 174.600 0.228 0.000 1.661 9 S CA 0.382 58.626 58.200 0.073 0.000 1.805 9 S CB -0.792 62.519 63.200 0.185 0.000 0.331 9 S HN 1.183 nan 8.310 nan 0.000 1.611 10 L N 1.986 123.403 121.223 0.323 0.000 2.083 10 L HA 0.122 4.462 4.340 -0.001 0.000 0.209 10 L C 2.045 179.185 176.870 0.451 0.000 1.083 10 L CA 2.977 58.024 54.840 0.344 0.000 0.752 10 L CB -0.830 41.437 42.059 0.348 0.000 0.899 10 L HN 0.711 nan 8.230 nan 0.000 0.433 11 F N 0.178 120.422 119.950 0.489 0.000 2.091 11 F HA -0.172 4.355 4.527 -0.001 0.000 0.299 11 F C 2.218 178.065 175.800 0.078 0.000 1.103 11 F CA 1.978 60.104 58.000 0.209 0.000 1.228 11 F CB -0.754 38.438 39.000 0.320 0.000 0.984 11 F HN 0.166 nan 8.300 nan 0.000 0.477 12 G N -0.789 108.281 108.800 0.451 0.000 2.421 12 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.216 12 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.216 12 G C 1.481 176.478 174.900 0.161 0.000 1.171 12 G CA 0.808 46.069 45.100 0.269 0.000 0.775 12 G HN 0.492 nan 8.290 nan 0.000 0.543 13 Q N -0.194 119.684 119.800 0.130 0.000 2.061 13 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 13 Q C 2.416 178.494 176.000 0.129 0.000 0.984 13 Q CA 1.611 57.478 55.803 0.106 0.000 0.846 13 Q CB -0.110 28.674 28.738 0.078 0.000 0.902 13 Q HN 0.387 nan 8.270 nan 0.000 0.421 14 E N -0.219 120.000 120.200 0.033 0.000 2.077 14 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 14 E C 2.168 178.772 176.600 0.006 0.000 0.989 14 E CA 1.063 57.441 56.400 -0.036 0.000 0.800 14 E CB -0.206 29.387 29.700 -0.180 0.000 0.746 14 E HN 0.260 nan 8.360 nan 0.000 0.452 15 V N 1.080 120.944 119.914 -0.082 0.000 2.295 15 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 15 V C 2.248 178.387 176.094 0.075 0.000 1.049 15 V CA 1.897 64.169 62.300 -0.047 0.000 1.024 15 V CB -0.730 31.041 31.823 -0.087 0.000 0.648 15 V HN 0.251 nan 8.190 nan 0.000 0.447 16 Y N 0.556 120.858 120.300 0.003 0.000 2.081 16 Y HA -0.362 4.187 4.550 -0.001 0.000 0.280 16 Y C 2.613 178.515 175.900 0.003 0.000 1.163 16 Y CA 2.169 60.280 58.100 0.019 0.000 1.135 16 Y CB -0.815 37.657 38.460 0.020 0.000 0.970 16 Y HN 0.251 nan 8.280 nan 0.000 0.498 17 C N 0.205 119.500 119.300 -0.008 0.000 2.413 17 C HA -0.203 4.256 4.460 -0.001 0.000 0.276 17 C C 2.645 177.501 174.990 -0.225 0.000 1.248 17 C CA 1.329 60.244 59.018 -0.171 0.000 1.742 17 C CB -1.462 26.216 27.740 -0.105 0.000 2.017 17 C HN 0.658 nan 8.230 nan 0.000 0.481 18 H N 0.222 119.216 119.070 -0.126 0.000 2.389 18 H HA -0.008 4.547 4.556 -0.002 0.000 0.299 18 H C 2.249 177.522 175.328 -0.092 0.000 1.081 18 H CA 1.245 57.226 56.048 -0.112 0.000 1.345 18 H CB -0.324 29.364 29.762 -0.122 0.000 1.393 18 H HN 0.478 nan 8.280 nan 0.000 0.520 19 L N 0.175 121.413 121.223 0.025 0.000 2.046 19 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 19 L C 2.775 179.643 176.870 -0.004 0.000 1.077 19 L CA 1.066 55.936 54.840 0.051 0.000 0.747 19 L CB -0.288 41.774 42.059 0.005 0.000 0.896 19 L HN 0.153 nan 8.230 nan 0.000 0.432 20 R N 0.113 120.511 120.500 -0.171 0.000 2.075 20 R HA -0.181 4.158 4.340 -0.001 0.000 0.232 20 R C 2.346 178.570 176.300 -0.127 0.000 1.126 20 R CA 1.263 57.251 56.100 -0.187 0.000 0.963 20 R CB -0.227 29.878 30.300 -0.325 0.000 0.858 20 R HN 0.248 nan 8.270 nan 0.000 0.435 21 K N 1.063 121.393 120.400 -0.117 0.000 2.147 21 K HA -0.141 4.178 4.320 -0.001 0.000 0.205 21 K C 1.205 177.760 176.600 -0.075 0.000 1.049 21 K CA 1.262 57.495 56.287 -0.091 0.000 0.936 21 K CB 0.216 32.661 32.500 -0.092 0.000 0.722 21 K HN 0.123 nan 8.250 nan 0.000 0.446 22 E N -0.708 119.455 120.200 -0.063 0.000 2.511 22 E HA -0.019 4.330 4.350 -0.001 0.000 0.196 22 E C 0.918 177.351 176.600 -0.278 0.000 1.066 22 E CA 0.818 57.153 56.400 -0.109 0.000 0.871 22 E CB 0.528 30.217 29.700 -0.019 0.000 0.863 22 E HN 0.625 nan 8.360 nan 0.000 0.520 23 G N 1.650 110.307 108.800 -0.238 0.000 2.176 23 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.232 23 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.232 23 G C 0.165 174.891 174.900 -0.289 0.000 0.986 23 G CA -0.192 44.756 45.100 -0.254 0.000 0.643 23 G HN 0.305 nan 8.290 nan 0.000 0.522 24 H N 0.540 119.587 119.070 -0.039 0.000 2.547 24 H HA 0.471 5.027 4.556 -0.001 0.000 0.362 24 H C 0.209 175.516 175.328 -0.034 0.000 1.181 24 H CA 0.128 56.160 56.048 -0.026 0.000 1.376 24 H CB 1.217 30.966 29.762 -0.022 0.000 1.488 24 H HN 0.441 nan 8.280 nan 0.000 0.583 25 E N 1.788 122.065 120.200 0.128 0.000 2.109 25 E HA 0.234 4.583 4.350 -0.001 0.000 0.278 25 E C -0.936 175.711 176.600 0.078 0.000 0.954 25 E CA -0.672 55.768 56.400 0.067 0.000 0.779 25 E CB 0.755 30.491 29.700 0.059 0.000 1.093 25 E HN 0.228 nan 8.360 nan 0.000 0.401 26 V N 6.618 126.563 119.914 0.053 0.000 2.397 26 V HA -0.025 4.094 4.120 -0.001 0.000 0.262 26 V C 1.423 177.591 176.094 0.122 0.000 1.047 26 V CA -0.017 62.346 62.300 0.105 0.000 1.003 26 V CB 0.548 32.453 31.823 0.137 0.000 1.037 26 V HN 0.716 nan 8.190 nan 0.000 0.480 27 V N 2.403 122.390 119.914 0.122 0.000 3.041 27 V HA 0.450 4.569 4.120 -0.001 0.000 0.260 27 V C 0.901 177.069 176.094 0.123 0.000 1.105 27 V CA 1.168 63.531 62.300 0.105 0.000 1.125 27 V CB -0.675 31.197 31.823 0.082 0.000 0.730 27 V HN 0.904 nan 8.190 nan 0.000 0.479 28 G N -1.386 107.514 108.800 0.167 0.000 2.519 28 G HA2 0.533 4.492 3.960 -0.001 0.000 0.292 28 G HA3 0.533 4.492 3.960 -0.001 0.000 0.292 28 G C -1.860 173.140 174.900 0.167 0.000 1.507 28 G CA -0.177 45.000 45.100 0.128 0.000 0.806 28 G HN 0.261 nan 8.290 nan 0.000 0.523 29 V N 0.631 120.520 119.914 -0.042 0.000 2.588 29 V HA 0.673 4.792 4.120 -0.001 0.000 0.304 29 V C -1.205 174.822 176.094 -0.111 0.000 1.042 29 V CA -0.660 61.663 62.300 0.037 0.000 0.877 29 V CB 1.553 33.329 31.823 -0.078 0.000 0.996 29 V HN 0.587 nan 8.190 nan 0.000 0.425 30 F N 2.837 122.963 119.950 0.293 0.000 2.427 30 F HA 0.727 5.253 4.527 -0.002 0.000 0.348 30 F C 0.489 176.482 175.800 0.322 0.000 1.125 30 F CA -0.169 58.072 58.000 0.402 0.000 0.989 30 F CB 2.113 41.469 39.000 0.594 0.000 1.165 30 F HN 0.506 nan 8.300 nan 0.000 0.442 31 T N 1.976 116.736 114.554 0.345 0.000 2.591 31 T HA 0.734 5.084 4.350 -0.001 0.000 0.274 31 T C -0.989 173.829 174.700 0.197 0.000 0.945 31 T CA -0.487 61.741 62.100 0.214 0.000 1.087 31 T CB 1.141 70.047 68.868 0.062 0.000 1.416 31 T HN 0.357 nan 8.240 nan 0.000 0.514 32 V N 0.400 120.373 119.914 0.098 0.000 2.973 32 V HA 0.772 4.892 4.120 -0.001 0.000 0.314 32 V C -2.698 173.408 176.094 0.020 0.000 1.066 32 V CA -2.324 60.026 62.300 0.084 0.000 1.021 32 V CB 0.382 32.236 31.823 0.051 0.000 1.076 32 V HN 0.687 nan 8.190 nan 0.000 0.462 33 P HA 0.220 nan 4.420 nan 0.000 0.272 33 P C -0.874 176.411 177.300 -0.024 0.000 1.230 33 P CA -0.168 62.916 63.100 -0.028 0.000 0.788 33 P CB 0.190 31.874 31.700 -0.026 0.000 0.949 34 D N 1.094 121.473 120.400 -0.036 0.000 2.506 34 D HA 0.148 4.787 4.640 -0.001 0.000 0.234 34 D C 0.169 176.458 176.300 -0.019 0.000 1.143 34 D CA 1.105 55.087 54.000 -0.030 0.000 0.871 34 D CB -0.033 40.746 40.800 -0.035 0.000 1.190 34 D HN 0.119 nan 8.370 nan 0.000 0.459 35 K N 1.467 121.858 120.400 -0.015 0.000 2.690 35 K HA 0.231 4.550 4.320 -0.001 0.000 0.305 35 K C -2.179 174.417 176.600 -0.008 0.000 1.200 35 K CA -0.379 55.903 56.287 -0.008 0.000 1.071 35 K CB 0.801 33.301 32.500 -0.000 0.000 1.366 35 K HN 0.173 nan 8.250 nan 0.000 0.513 36 D N 1.692 122.086 120.400 -0.009 0.000 2.696 36 D HA 0.506 5.146 4.640 -0.001 0.000 0.251 36 D C 0.738 177.030 176.300 -0.013 0.000 1.188 36 D CA 0.819 54.812 54.000 -0.011 0.000 0.876 36 D CB 1.770 42.565 40.800 -0.009 0.000 1.334 36 D HN 0.604 nan 8.370 nan 0.000 0.540 37 G N 3.435 112.225 108.800 -0.017 0.000 2.184 37 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.264 37 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.264 37 G C 0.527 175.415 174.900 -0.019 0.000 0.975 37 G CA 0.741 45.830 45.100 -0.018 0.000 0.642 37 G HN 0.497 nan 8.290 nan 0.000 0.536 38 K N 0.753 121.141 120.400 -0.019 0.000 2.307 38 K HA 0.731 5.050 4.320 -0.001 0.000 0.263 38 K C 0.486 177.072 176.600 -0.025 0.000 0.973 38 K CA -0.007 56.268 56.287 -0.020 0.000 0.846 38 K CB 1.060 33.551 32.500 -0.015 0.000 1.100 38 K HN 0.541 nan 8.250 nan 0.000 0.438 39 A N 3.429 126.231 122.820 -0.031 0.000 2.340 39 A HA 0.105 4.424 4.320 -0.001 0.000 0.268 39 A C -0.264 177.298 177.584 -0.038 0.000 1.100 39 A CA -0.464 51.549 52.037 -0.040 0.000 0.803 39 A CB 0.344 19.314 19.000 -0.050 0.000 1.043 39 A HN 0.908 nan 8.150 nan 0.000 0.488 40 D N 2.433 122.807 120.400 -0.043 0.000 2.493 40 D HA 0.039 4.678 4.640 -0.001 0.000 0.240 40 D C -1.355 174.915 176.300 -0.049 0.000 1.142 40 D CA -1.034 52.940 54.000 -0.043 0.000 0.872 40 D CB 1.041 41.812 40.800 -0.049 0.000 1.173 40 D HN 0.228 nan 8.370 nan 0.000 0.467 41 P HA -0.122 nan 4.420 nan 0.000 0.221 41 P C 1.632 178.894 177.300 -0.064 0.000 1.150 41 P CA 0.337 63.419 63.100 -0.030 0.000 0.800 41 P CB 0.217 31.923 31.700 0.011 0.000 0.787 42 L N 0.566 121.747 121.223 -0.069 0.000 2.027 42 L HA 0.083 4.422 4.340 -0.001 0.000 0.206 42 L C 2.437 179.165 176.870 -0.236 0.000 1.074 42 L CA 2.441 57.195 54.840 -0.142 0.000 0.745 42 L CB -1.771 40.242 42.059 -0.077 0.000 0.898 42 L HN -0.045 nan 8.230 nan 0.000 0.433 43 G N -0.092 108.609 108.800 -0.164 0.000 2.440 43 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 43 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 43 G C 1.630 176.419 174.900 -0.185 0.000 1.154 43 G CA 1.202 46.192 45.100 -0.183 0.000 0.767 43 G HN 0.445 nan 8.290 nan 0.000 0.552 44 L N -0.108 121.032 121.223 -0.140 0.000 2.056 44 L HA -0.027 4.312 4.340 -0.001 0.000 0.207 44 L C 2.790 179.585 176.870 -0.126 0.000 1.078 44 L CA 1.432 56.203 54.840 -0.115 0.000 0.749 44 L CB -0.263 41.750 42.059 -0.077 0.000 0.901 44 L HN 0.267 nan 8.230 nan 0.000 0.433 45 E N 0.427 120.533 120.200 -0.157 0.000 2.047 45 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 45 E C 2.122 178.606 176.600 -0.194 0.000 0.987 45 E CA 1.491 57.807 56.400 -0.140 0.000 0.799 45 E CB -0.081 29.534 29.700 -0.141 0.000 0.752 45 E HN 0.364 nan 8.360 nan 0.000 0.449 46 A N 0.571 123.144 122.820 -0.411 0.000 1.933 46 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 46 A C 2.054 179.541 177.584 -0.162 0.000 1.175 46 A CA 1.680 53.493 52.037 -0.373 0.000 0.628 46 A CB -0.600 18.101 19.000 -0.500 0.000 0.814 46 A HN 0.353 nan 8.150 nan 0.000 0.444 47 E N -0.099 119.999 120.200 -0.171 0.000 2.118 47 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 47 E C 1.971 178.525 176.600 -0.077 0.000 0.992 47 E CA 1.430 57.754 56.400 -0.127 0.000 0.804 47 E CB -0.150 29.473 29.700 -0.128 0.000 0.741 47 E HN 0.593 nan 8.360 nan 0.000 0.458 48 K N 0.482 120.846 120.400 -0.061 0.000 2.152 48 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 48 K C 1.222 177.817 176.600 -0.008 0.000 1.048 48 K CA 1.300 57.569 56.287 -0.030 0.000 0.933 48 K CB 0.073 32.562 32.500 -0.018 0.000 0.721 48 K HN 0.073 nan 8.250 nan 0.000 0.447 49 D N -1.101 119.306 120.400 0.012 0.000 2.350 49 D HA 0.050 4.689 4.640 -0.001 0.000 0.213 49 D C 0.959 177.269 176.300 0.018 0.000 1.031 49 D CA 0.716 54.741 54.000 0.042 0.000 0.861 49 D CB 0.753 41.634 40.800 0.134 0.000 0.926 49 D HN 0.352 nan 8.370 nan 0.000 0.520 50 G N 0.773 109.564 108.800 -0.015 0.000 2.148 50 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 50 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 50 G C 0.439 175.318 174.900 -0.035 0.000 0.981 50 G CA 0.298 45.379 45.100 -0.032 0.000 0.670 50 G HN 0.291 nan 8.290 nan 0.000 0.528 51 V N 1.717 121.619 119.914 -0.019 0.000 2.614 51 V HA 0.329 4.448 4.120 -0.001 0.000 0.291 51 V C -1.177 174.835 176.094 -0.138 0.000 1.049 51 V CA -1.110 61.180 62.300 -0.017 0.000 1.038 51 V CB 1.146 33.026 31.823 0.094 0.000 0.980 51 V HN 0.147 nan 8.190 nan 0.000 0.481 52 P HA 0.077 nan 4.420 nan 0.000 0.262 52 P C -0.866 176.035 177.300 -0.664 0.000 1.182 52 P CA 0.332 63.185 63.100 -0.412 0.000 0.761 52 P CB 0.345 31.899 31.700 -0.243 0.000 0.795 53 V N 5.076 124.410 119.914 -0.967 0.000 2.577 53 V HA 0.476 4.595 4.120 -0.001 0.000 0.303 53 V C -0.513 174.925 176.094 -1.093 0.000 1.042 53 V CA -0.304 61.502 62.300 -0.824 0.000 0.872 53 V CB 1.110 32.669 31.823 -0.440 0.000 0.998 53 V HN 0.347 nan 8.190 nan 0.000 0.423 54 F N 3.041 122.801 119.950 -0.317 0.000 2.540 54 F HA 0.633 5.158 4.527 -0.002 0.000 0.317 54 F C 0.203 175.896 175.800 -0.178 0.000 1.104 54 F CA -0.847 56.995 58.000 -0.262 0.000 0.913 54 F CB 2.182 41.050 39.000 -0.220 0.000 1.170 54 F HN 0.221 nan 8.300 nan 0.000 0.450 55 K N 3.476 123.764 120.400 -0.187 0.000 2.323 55 K HA 0.606 4.925 4.320 -0.001 0.000 0.259 55 K C -1.808 174.503 176.600 -0.480 0.000 0.947 55 K CA -0.843 55.334 56.287 -0.183 0.000 0.819 55 K CB 1.894 34.305 32.500 -0.148 0.000 1.109 55 K HN 0.533 nan 8.250 nan 0.000 0.429 56 Y N -0.219 120.067 120.300 -0.023 0.000 2.492 56 Y HA 0.083 4.632 4.550 -0.001 0.000 0.346 56 Y C 1.034 176.942 175.900 0.013 0.000 0.997 56 Y CA -0.683 57.343 58.100 -0.124 0.000 1.025 56 Y CB 2.360 40.505 38.460 -0.526 0.000 1.263 56 Y HN 0.701 nan 8.280 nan 0.000 0.454 57 S N 0.840 116.647 115.700 0.178 0.000 2.506 57 S HA 0.320 4.789 4.470 -0.001 0.000 0.230 57 S C 0.426 175.190 174.600 0.273 0.000 1.066 57 S CA -0.152 58.173 58.200 0.207 0.000 0.940 57 S CB 0.248 63.525 63.200 0.128 0.000 0.818 57 S HN 0.572 nan 8.310 nan 0.000 0.518 58 R N -0.446 120.176 120.500 0.204 0.000 2.532 58 R HA 0.430 4.769 4.340 -0.001 0.000 0.295 58 R C -0.967 175.403 176.300 0.117 0.000 0.968 58 R CA -0.494 55.733 56.100 0.211 0.000 0.916 58 R CB 0.990 31.371 30.300 0.135 0.000 1.124 58 R HN 0.338 nan 8.270 nan 0.000 0.463 59 W N 0.922 122.199 121.300 -0.039 0.000 2.870 59 W HA 0.312 4.971 4.660 -0.002 0.000 0.358 59 W C 0.028 176.449 176.519 -0.163 0.000 1.043 59 W CA -0.095 57.152 57.345 -0.163 0.000 1.692 59 W CB 0.837 30.169 29.460 -0.214 0.000 1.100 59 W HN 0.218 nan 8.180 nan 0.000 0.557 60 R N 0.203 120.751 120.500 0.081 0.000 2.808 60 R HA 0.828 5.167 4.340 -0.001 0.000 0.272 60 R C -0.940 175.374 176.300 0.022 0.000 0.995 60 R CA -0.803 55.313 56.100 0.027 0.000 0.917 60 R CB 2.062 32.368 30.300 0.011 0.000 1.217 60 R HN -0.176 nan 8.270 nan 0.000 0.471 61 A N 1.068 123.893 122.820 0.009 0.000 2.604 61 A HA 0.470 4.790 4.320 -0.001 0.000 0.295 61 A C -0.810 176.778 177.584 0.008 0.000 1.067 61 A CA -0.631 51.414 52.037 0.013 0.000 0.683 61 A CB 1.476 20.483 19.000 0.012 0.000 1.281 61 A HN 0.629 nan 8.150 nan 0.000 0.407 62 K N 0.250 120.658 120.400 0.012 0.000 3.012 62 K HA -0.142 4.177 4.320 -0.001 0.000 0.259 62 K C 1.060 177.664 176.600 0.007 0.000 0.989 62 K CA 2.348 58.641 56.287 0.010 0.000 0.728 62 K CB -1.750 30.754 32.500 0.006 0.000 1.260 62 K HN 2.820 nan 8.250 nan 0.000 0.480 63 G N -1.790 107.015 108.800 0.009 0.000 2.162 63 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 63 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 63 G C -0.258 174.638 174.900 -0.007 0.000 0.976 63 G CA 0.671 45.775 45.100 0.006 0.000 0.655 63 G HN 0.484 nan 8.290 nan 0.000 0.533 64 Q N -0.683 119.110 119.800 -0.012 0.000 2.484 64 Q HA 0.743 5.082 4.340 -0.001 0.000 0.285 64 Q C 0.329 176.310 176.000 -0.032 0.000 1.097 64 Q CA -0.168 55.620 55.803 -0.025 0.000 0.802 64 Q CB 1.657 30.384 28.738 -0.020 0.000 1.444 64 Q HN 0.947 nan 8.270 nan 0.000 0.429 65 A N 1.163 123.956 122.820 -0.045 0.000 2.565 65 A HA 0.084 4.403 4.320 -0.001 0.000 0.237 65 A C -0.070 177.487 177.584 -0.045 0.000 1.053 65 A CA -0.284 51.727 52.037 -0.043 0.000 0.755 65 A CB -0.147 18.818 19.000 -0.059 0.000 0.980 65 A HN 0.527 nan 8.150 nan 0.000 0.506 66 L N 5.383 126.569 121.223 -0.062 0.000 2.660 66 L HA 0.054 4.393 4.340 -0.001 0.000 0.272 66 L C -0.860 175.965 176.870 -0.075 0.000 1.194 66 L CA -0.836 53.959 54.840 -0.075 0.000 0.945 66 L CB 0.187 42.164 42.059 -0.136 0.000 1.212 66 L HN 0.566 nan 8.230 nan 0.000 0.490 67 P HA -0.212 nan 4.420 nan 0.000 0.218 67 P C 1.125 178.405 177.300 -0.034 0.000 1.148 67 P CA 1.234 64.316 63.100 -0.031 0.000 0.822 67 P CB 0.295 31.985 31.700 -0.016 0.000 0.784 68 D N -0.111 120.271 120.400 -0.031 0.000 2.104 68 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 68 D C 1.986 178.256 176.300 -0.051 0.000 0.994 68 D CA 1.038 55.026 54.000 -0.019 0.000 0.830 68 D CB -0.757 40.062 40.800 0.032 0.000 0.959 68 D HN -0.097 nan 8.370 nan 0.000 0.452 69 V N -0.570 119.260 119.914 -0.139 0.000 2.453 69 V HA -0.141 3.978 4.120 -0.001 0.000 0.247 69 V C 2.369 178.402 176.094 -0.101 0.000 1.048 69 V CA 1.344 63.488 62.300 -0.260 0.000 1.049 69 V CB -0.117 31.184 31.823 -0.870 0.000 0.672 69 V HN 0.198 nan 8.190 nan 0.000 0.457 70 V N 0.628 120.496 119.914 -0.076 0.000 2.287 70 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 70 V C 2.789 178.926 176.094 0.072 0.000 1.053 70 V CA 2.197 64.501 62.300 0.006 0.000 1.027 70 V CB -1.284 30.531 31.823 -0.012 0.000 0.646 70 V HN 0.635 nan 8.190 nan 0.000 0.447 71 A N -0.249 122.582 122.820 0.018 0.000 1.858 71 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 71 A C 2.288 179.877 177.584 0.009 0.000 1.190 71 A CA 2.058 54.104 52.037 0.015 0.000 0.617 71 A CB -0.498 18.497 19.000 -0.009 0.000 0.827 71 A HN 0.529 nan 8.150 nan 0.000 0.443 72 K N -1.762 118.604 120.400 -0.056 0.000 2.074 72 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 72 K C 1.980 178.628 176.600 0.080 0.000 1.048 72 K CA 1.916 58.096 56.287 -0.178 0.000 0.926 72 K CB -0.403 31.705 32.500 -0.653 0.000 0.713 72 K HN 0.644 nan 8.250 nan 0.000 0.444 73 Y N 1.773 122.149 120.300 0.127 0.000 2.200 73 Y HA -0.207 4.342 4.550 -0.001 0.000 0.290 73 Y C 2.258 178.236 175.900 0.130 0.000 1.137 73 Y CA 1.406 59.639 58.100 0.221 0.000 1.163 73 Y CB 0.075 38.518 38.460 -0.029 0.000 0.988 73 Y HN 0.035 nan 8.280 nan 0.000 0.518 74 Q N 0.076 119.932 119.800 0.094 0.000 2.224 74 Q HA -0.098 4.241 4.340 -0.001 0.000 0.203 74 Q C 2.472 178.448 176.000 -0.040 0.000 0.970 74 Q CA 1.127 56.936 55.803 0.009 0.000 0.865 74 Q CB -0.596 28.191 28.738 0.082 0.000 0.922 74 Q HN 0.635 nan 8.270 nan 0.000 0.445 75 A N 0.791 123.606 122.820 -0.007 0.000 2.019 75 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 75 A C 2.102 179.683 177.584 -0.005 0.000 1.164 75 A CA 0.913 52.954 52.037 0.006 0.000 0.644 75 A CB -0.527 18.493 19.000 0.033 0.000 0.805 75 A HN 0.321 nan 8.150 nan 0.000 0.449 76 L N -1.454 119.745 121.223 -0.039 0.000 2.313 76 L HA 0.108 4.447 4.340 -0.001 0.000 0.214 76 L C 1.762 178.601 176.870 -0.051 0.000 1.119 76 L CA 0.581 55.407 54.840 -0.023 0.000 0.809 76 L CB -0.671 41.378 42.059 -0.017 0.000 0.933 76 L HN 0.564 nan 8.230 nan 0.000 0.449 77 G N 0.827 109.566 108.800 -0.102 0.000 2.221 77 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.265 77 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.265 77 G C 0.389 175.259 174.900 -0.049 0.000 1.041 77 G CA 0.116 45.180 45.100 -0.061 0.000 0.807 77 G HN 0.542 nan 8.290 nan 0.000 0.502 78 A N -0.711 122.043 122.820 -0.110 0.000 2.498 78 A HA 0.580 4.899 4.320 -0.001 0.000 0.239 78 A C 1.079 178.688 177.584 0.041 0.000 1.068 78 A CA 1.081 53.109 52.037 -0.016 0.000 0.766 78 A CB 0.286 19.279 19.000 -0.012 0.000 1.003 78 A HN 0.576 nan 8.150 nan 0.000 0.497 79 E N -0.002 120.251 120.200 0.088 0.000 2.415 79 E HA 0.215 4.564 4.350 -0.001 0.000 0.197 79 E C -0.514 176.203 176.600 0.196 0.000 1.007 79 E CA 0.140 56.606 56.400 0.109 0.000 0.890 79 E CB 0.404 30.200 29.700 0.159 0.000 0.891 79 E HN 0.494 nan 8.360 nan 0.000 0.496 80 L N 0.786 122.124 121.223 0.191 0.000 2.472 80 L HA 0.403 4.743 4.340 -0.001 0.000 0.260 80 L C -1.978 174.988 176.870 0.161 0.000 0.963 80 L CA -0.714 54.242 54.840 0.193 0.000 0.829 80 L CB 1.967 44.111 42.059 0.142 0.000 1.348 80 L HN -0.239 nan 8.230 nan 0.000 0.408 81 N N 2.878 121.669 118.700 0.151 0.000 2.430 81 N HA 0.632 5.371 4.740 -0.001 0.000 0.292 81 N C -1.281 174.269 175.510 0.067 0.000 1.051 81 N CA -0.316 52.816 53.050 0.136 0.000 0.917 81 N CB 2.460 41.008 38.487 0.101 0.000 1.164 81 N HN 0.386 nan 8.380 nan 0.000 0.484 82 V N 2.743 122.705 119.914 0.079 0.000 2.448 82 V HA 0.379 4.498 4.120 -0.001 0.000 0.295 82 V C -0.475 175.668 176.094 0.082 0.000 1.025 82 V CA -0.682 61.646 62.300 0.046 0.000 0.859 82 V CB 1.556 33.406 31.823 0.045 0.000 0.988 82 V HN 0.407 nan 8.190 nan 0.000 0.431 83 L N 8.603 129.859 121.223 0.055 0.000 2.435 83 L HA 0.434 4.774 4.340 -0.001 0.000 0.253 83 L C -1.511 175.459 176.870 0.167 0.000 1.087 83 L CA -1.189 53.703 54.840 0.087 0.000 0.950 83 L CB 1.455 43.523 42.059 0.015 0.000 1.304 83 L HN 0.407 nan 8.230 nan 0.000 0.453 84 P HA -0.051 nan 4.420 nan 0.000 0.225 84 P C -0.043 177.410 177.300 0.255 0.000 1.156 84 P CA 0.834 64.136 63.100 0.337 0.000 0.787 84 P CB 0.411 32.354 31.700 0.405 0.000 0.802 85 F N -0.021 119.965 119.950 0.061 0.000 3.717 85 F HA 0.283 4.809 4.527 -0.002 0.000 0.392 85 F C -2.335 173.504 175.800 0.065 0.000 1.121 85 F CA -1.773 56.205 58.000 -0.037 0.000 1.511 85 F CB -0.202 38.707 39.000 -0.153 0.000 2.135 85 F HN -0.219 nan 8.300 nan 0.000 0.817 86 C N 5.148 124.697 119.300 0.415 0.000 2.346 86 C HA 0.586 5.045 4.460 -0.001 0.000 0.326 86 C C 1.386 176.523 174.990 0.244 0.000 1.224 86 C CA 0.436 59.581 59.018 0.212 0.000 1.408 86 C CB 0.330 28.149 27.740 0.131 0.000 2.089 86 C HN 0.862 nan 8.230 nan 0.000 0.456 87 S N 3.587 119.402 115.700 0.192 0.000 2.555 87 S HA 0.012 4.481 4.470 -0.001 0.000 0.230 87 S C 0.354 175.064 174.600 0.184 0.000 0.978 87 S CA 0.270 58.597 58.200 0.211 0.000 0.934 87 S CB -0.245 63.056 63.200 0.169 0.000 0.766 87 S HN 0.945 nan 8.310 nan 0.000 0.533 88 Q N 0.071 119.971 119.800 0.167 0.000 2.693 88 Q HA 0.548 4.887 4.340 -0.001 0.000 0.306 88 Q C -0.941 175.192 176.000 0.222 0.000 0.969 88 Q CA -1.424 54.502 55.803 0.207 0.000 0.757 88 Q CB 0.710 29.567 28.738 0.198 0.000 1.494 88 Q HN 0.368 nan 8.270 nan 0.000 0.459 89 F N 0.656 120.593 119.950 -0.022 0.000 2.410 89 F HA 0.596 5.121 4.527 -0.002 0.000 0.348 89 F C -0.462 175.196 175.800 -0.237 0.000 1.106 89 F CA -1.419 56.534 58.000 -0.079 0.000 1.163 89 F CB 0.786 39.783 39.000 -0.005 0.000 1.129 89 F HN 0.272 nan 8.300 nan 0.000 0.516 90 I N 4.076 124.410 120.570 -0.393 0.000 2.472 90 I HA 0.288 4.457 4.170 -0.001 0.000 0.290 90 I C -2.039 173.733 176.117 -0.576 0.000 1.016 90 I CA -2.847 58.007 61.300 -0.743 0.000 1.348 90 I CB 0.686 38.231 38.000 -0.758 0.000 1.417 90 I HN 0.482 nan 8.210 nan 0.000 0.521 91 P HA 0.101 nan 4.420 nan 0.000 0.266 91 P C 0.914 178.053 177.300 -0.268 0.000 1.195 91 P CA -0.272 62.611 63.100 -0.362 0.000 0.768 91 P CB 0.492 32.062 31.700 -0.216 0.000 0.838 92 M N 1.561 121.051 119.600 -0.184 0.000 2.195 92 M HA -0.180 4.299 4.480 -0.001 0.000 0.260 92 M C 1.716 177.945 176.300 -0.119 0.000 1.066 92 M CA 1.723 56.954 55.300 -0.115 0.000 1.089 92 M CB -1.243 31.322 32.600 -0.058 0.000 1.377 92 M HN 0.549 nan 8.290 nan 0.000 0.411 93 E N -0.137 119.986 120.200 -0.128 0.000 2.204 93 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 93 E C 1.747 178.245 176.600 -0.171 0.000 0.990 93 E CA 0.796 57.129 56.400 -0.111 0.000 0.821 93 E CB 0.283 29.928 29.700 -0.090 0.000 0.750 93 E HN 0.327 nan 8.360 nan 0.000 0.477 94 I N 0.856 121.260 120.570 -0.277 0.000 2.429 94 I HA -0.176 3.993 4.170 -0.001 0.000 0.247 94 I C 2.305 178.202 176.117 -0.368 0.000 1.099 94 I CA 0.491 61.488 61.300 -0.505 0.000 1.422 94 I CB -0.914 36.719 38.000 -0.612 0.000 1.112 94 I HN 0.172 nan 8.210 nan 0.000 0.430 95 I N 1.539 121.954 120.570 -0.259 0.000 2.194 95 I HA -0.269 3.901 4.170 -0.001 0.000 0.246 95 I C 2.512 178.593 176.117 -0.060 0.000 1.093 95 I CA 1.955 63.167 61.300 -0.146 0.000 1.355 95 I CB -1.257 36.678 38.000 -0.108 0.000 1.046 95 I HN 0.290 nan 8.210 nan 0.000 0.413 96 S N 0.371 116.038 115.700 -0.055 0.000 2.558 96 S HA 0.231 4.701 4.470 -0.001 0.000 0.217 96 S C 2.045 176.654 174.600 0.015 0.000 0.975 96 S CA 0.352 58.547 58.200 -0.008 0.000 0.912 96 S CB 0.022 63.216 63.200 -0.010 0.000 0.776 96 S HN 0.339 nan 8.310 nan 0.000 0.526 97 A N 2.998 125.830 122.820 0.020 0.000 1.873 97 A HA 0.180 4.499 4.320 -0.001 0.000 0.215 97 A C -1.052 176.602 177.584 0.117 0.000 1.186 97 A CA 0.543 52.636 52.037 0.093 0.000 0.616 97 A CB -1.722 17.401 19.000 0.205 0.000 0.823 97 A HN 0.593 nan 8.150 nan 0.000 0.442 98 P HA 0.201 nan 4.420 nan 0.000 0.277 98 P C 0.572 177.900 177.300 0.047 0.000 1.240 98 P CA -0.575 62.594 63.100 0.116 0.000 0.798 98 P CB 0.868 32.669 31.700 0.169 0.000 0.979 99 R N 1.504 121.983 120.500 -0.036 0.000 2.113 99 R HA -0.213 4.127 4.340 -0.001 0.000 0.244 99 R C 1.484 177.693 176.300 -0.152 0.000 1.142 99 R CA 1.714 57.719 56.100 -0.159 0.000 0.953 99 R CB -0.400 29.698 30.300 -0.337 0.000 0.860 99 R HN 0.542 nan 8.270 nan 0.000 0.438 100 H N -0.586 118.540 119.070 0.093 0.000 2.539 100 H HA 0.221 4.776 4.556 -0.001 0.000 0.267 100 H C 1.102 176.557 175.328 0.212 0.000 0.982 100 H CA 0.819 56.949 56.048 0.136 0.000 1.146 100 H CB 0.391 30.246 29.762 0.155 0.000 1.382 100 H HN 0.565 nan 8.280 nan 0.000 0.577 101 G N 0.414 109.359 108.800 0.242 0.000 2.632 101 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.224 101 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.224 101 G C -0.706 174.332 174.900 0.231 0.000 1.341 101 G CA -0.185 45.057 45.100 0.237 0.000 0.880 101 G HN 0.323 nan 8.290 nan 0.000 0.566 102 S N -0.149 115.669 115.700 0.196 0.000 2.521 102 S HA 0.712 5.181 4.470 -0.001 0.000 0.295 102 S C 0.161 174.749 174.600 -0.020 0.000 1.098 102 S CA 0.013 58.253 58.200 0.067 0.000 0.999 102 S CB 1.304 64.502 63.200 -0.003 0.000 1.034 102 S HN 1.264 nan 8.310 nan 0.000 0.483 103 I N 0.292 120.772 120.570 -0.150 0.000 2.530 103 I HA 0.724 4.893 4.170 -0.001 0.000 0.297 103 I C -1.129 174.811 176.117 -0.296 0.000 1.011 103 I CA -0.950 60.140 61.300 -0.349 0.000 1.107 103 I CB 1.261 38.969 38.000 -0.486 0.000 1.285 103 I HN 0.486 nan 8.210 nan 0.000 0.436 104 I N 4.934 125.223 120.570 -0.467 0.000 2.533 104 I HA 0.311 4.481 4.170 -0.001 0.000 0.290 104 I C -1.217 174.842 176.117 -0.097 0.000 1.056 104 I CA -0.847 60.235 61.300 -0.364 0.000 1.057 104 I CB 2.223 39.773 38.000 -0.750 0.000 1.240 104 I HN 0.621 nan 8.210 nan 0.000 0.423 105 Y N 5.737 126.046 120.300 0.014 0.000 2.304 105 Y HA 0.432 4.981 4.550 -0.002 0.000 0.328 105 Y C -0.804 175.235 175.900 0.233 0.000 1.123 105 Y CA -0.082 58.099 58.100 0.135 0.000 1.218 105 Y CB 0.681 39.170 38.460 0.048 0.000 1.207 105 Y HN 0.560 nan 8.280 nan 0.000 0.495 106 H N 7.197 126.022 119.070 -0.408 0.000 2.934 106 H HA 0.388 4.943 4.556 -0.001 0.000 0.340 106 H C -2.689 172.362 175.328 -0.460 0.000 1.008 106 H CA -2.479 53.414 56.048 -0.260 0.000 1.317 106 H CB 2.230 32.072 29.762 0.134 0.000 1.670 106 H HN 0.430 nan 8.280 nan 0.000 0.516 107 P HA 0.112 nan 4.420 nan 0.000 0.226 107 P C -1.056 176.193 177.300 -0.085 0.000 1.758 107 P CA 0.029 62.928 63.100 -0.335 0.000 0.896 107 P CB -0.225 31.359 31.700 -0.192 0.000 1.784 108 S N -0.622 115.119 115.700 0.068 0.000 2.656 108 S HA 0.459 4.928 4.470 -0.001 0.000 0.273 108 S C -0.479 174.227 174.600 0.177 0.000 1.168 108 S CA -0.954 57.359 58.200 0.189 0.000 0.817 108 S CB 0.799 64.173 63.200 0.290 0.000 1.146 108 S HN -0.026 nan 8.310 nan 0.000 0.475 109 L N 2.096 123.389 121.223 0.116 0.000 2.384 109 L HA 0.310 4.649 4.340 -0.001 0.000 0.258 109 L C -0.271 176.587 176.870 -0.020 0.000 1.266 109 L CA -0.447 54.411 54.840 0.030 0.000 1.162 109 L CB -0.631 41.433 42.059 0.009 0.000 1.375 109 L HN 0.514 nan 8.230 nan 0.000 0.420 110 L N 4.578 125.776 121.223 -0.042 0.000 2.593 110 L HA -0.031 4.308 4.340 -0.001 0.000 0.287 110 L C -0.868 175.925 176.870 -0.128 0.000 1.243 110 L CA -0.729 54.021 54.840 -0.150 0.000 0.890 110 L CB 0.292 42.183 42.059 -0.281 0.000 1.134 110 L HN 0.348 nan 8.230 nan 0.000 0.502 111 P HA 0.013 nan 4.420 nan 0.000 0.253 111 P C 0.005 177.193 177.300 -0.186 0.000 1.260 111 P CA 0.253 63.248 63.100 -0.175 0.000 0.800 111 P CB 0.248 31.862 31.700 -0.144 0.000 1.162 112 R N 0.855 121.238 120.500 -0.196 0.000 2.537 112 R HA 0.071 4.410 4.340 -0.001 0.000 0.280 112 R C 0.317 176.472 176.300 -0.242 0.000 1.058 112 R CA -0.202 55.688 56.100 -0.349 0.000 1.057 112 R CB -0.453 29.619 30.300 -0.381 0.000 0.973 112 R HN 0.292 nan 8.270 nan 0.000 0.438 113 H N 0.416 119.462 119.070 -0.041 0.000 2.770 113 H HA -0.172 4.383 4.556 -0.001 0.000 0.309 113 H C -0.253 175.099 175.328 0.039 0.000 1.206 113 H CA 0.383 56.425 56.048 -0.010 0.000 1.147 113 H CB -1.405 28.412 29.762 0.092 0.000 1.422 113 H HN 0.553 nan 8.280 nan 0.000 0.420 114 R N 0.361 120.850 120.500 -0.019 0.000 2.758 114 R HA 0.274 4.614 4.340 -0.001 0.000 0.263 114 R C 1.364 177.616 176.300 -0.079 0.000 1.010 114 R CA 1.324 57.380 56.100 -0.073 0.000 1.114 114 R CB 0.473 30.769 30.300 -0.007 0.000 0.985 114 R HN 0.633 nan 8.270 nan 0.000 0.439 115 G N 0.054 108.885 108.800 0.052 0.000 2.685 115 G HA2 0.010 3.969 3.960 -0.001 0.000 0.387 115 G HA3 0.010 3.969 3.960 -0.001 0.000 0.387 115 G C -0.632 174.318 174.900 0.083 0.000 1.324 115 G CA -0.570 44.501 45.100 -0.049 0.000 0.878 115 G HN 0.805 nan 8.290 nan 0.000 0.527 116 A N -0.673 122.166 122.820 0.031 0.000 2.327 116 A HA 0.748 5.067 4.320 -0.001 0.000 0.255 116 A C 1.634 179.291 177.584 0.122 0.000 1.099 116 A CA 1.465 53.556 52.037 0.090 0.000 0.801 116 A CB -0.235 18.828 19.000 0.104 0.000 1.062 116 A HN 2.494 nan 8.150 nan 0.000 0.496 117 S N -1.447 114.292 115.700 0.064 0.000 3.581 117 S HA -0.223 4.246 4.470 -0.001 0.000 0.354 117 S C 1.147 175.768 174.600 0.035 0.000 1.059 117 S CA 0.951 59.154 58.200 0.005 0.000 1.060 117 S CB -1.910 61.288 63.200 -0.003 0.000 0.908 117 S HN 1.822 nan 8.310 nan 0.000 0.475 118 A N 0.290 123.103 122.820 -0.011 0.000 2.015 118 A HA 0.023 4.343 4.320 -0.001 0.000 0.219 118 A C 1.794 179.330 177.584 -0.080 0.000 1.163 118 A CA 1.522 53.574 52.037 0.024 0.000 0.646 118 A CB -0.407 18.525 19.000 -0.113 0.000 0.806 118 A HN 0.713 nan 8.150 nan 0.000 0.448 119 I N -0.183 120.302 120.570 -0.142 0.000 2.286 119 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 119 I C 2.093 178.078 176.117 -0.220 0.000 1.104 119 I CA 1.361 62.580 61.300 -0.136 0.000 1.397 119 I CB -0.614 37.315 38.000 -0.119 0.000 1.072 119 I HN 0.283 nan 8.210 nan 0.000 0.417 120 N N 0.726 119.229 118.700 -0.328 0.000 2.043 120 N HA -0.220 4.519 4.740 -0.001 0.000 0.193 120 N C 1.506 176.674 175.510 -0.570 0.000 1.037 120 N CA 1.741 54.468 53.050 -0.539 0.000 0.851 120 N CB -0.453 37.553 38.487 -0.803 0.000 1.027 120 N HN 0.381 nan 8.380 nan 0.000 0.422 121 W N 0.834 121.956 121.300 -0.297 0.000 2.402 121 W HA -0.024 4.636 4.660 -0.001 0.000 0.286 121 W C 2.276 178.512 176.519 -0.473 0.000 1.221 121 W CA 0.678 57.837 57.345 -0.310 0.000 1.257 121 W CB -0.784 28.521 29.460 -0.259 0.000 1.120 121 W HN -0.020 nan 8.180 nan 0.000 0.551 122 T N 1.379 115.675 114.554 -0.431 0.000 2.665 122 T HA -0.233 4.116 4.350 -0.001 0.000 0.268 122 T C 1.768 176.436 174.700 -0.054 0.000 1.035 122 T CA 1.631 63.578 62.100 -0.255 0.000 1.151 122 T CB -0.532 68.284 68.868 -0.086 0.000 0.862 122 T HN 0.104 nan 8.240 nan 0.000 0.438 123 L N -0.230 120.922 121.223 -0.117 0.000 2.162 123 L HA 0.153 4.492 4.340 -0.001 0.000 0.205 123 L C 2.428 179.226 176.870 -0.121 0.000 1.086 123 L CA 0.645 55.419 54.840 -0.110 0.000 0.778 123 L CB -0.450 41.510 42.059 -0.166 0.000 0.928 123 L HN 0.223 nan 8.230 nan 0.000 0.446 124 I N -0.346 120.107 120.570 -0.194 0.000 2.248 124 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 124 I C 1.874 177.911 176.117 -0.134 0.000 1.107 124 I CA 1.540 62.721 61.300 -0.198 0.000 1.373 124 I CB -0.292 37.527 38.000 -0.303 0.000 1.055 124 I HN 0.316 nan 8.210 nan 0.000 0.418 125 H N 0.079 119.204 119.070 0.093 0.000 2.539 125 H HA 0.182 4.737 4.556 -0.001 0.000 0.267 125 H C 1.427 176.810 175.328 0.091 0.000 0.982 125 H CA 0.579 56.706 56.048 0.132 0.000 1.146 125 H CB 0.147 30.030 29.762 0.202 0.000 1.382 125 H HN 0.370 nan 8.280 nan 0.000 0.577 126 G N 1.445 110.318 108.800 0.121 0.000 2.249 126 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.273 126 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.273 126 G C -0.705 174.256 174.900 0.101 0.000 1.036 126 G CA 0.225 45.377 45.100 0.088 0.000 0.824 126 G HN 0.343 nan 8.290 nan 0.000 0.504 127 D N -0.440 120.034 120.400 0.124 0.000 2.472 127 D HA 0.228 4.867 4.640 -0.001 0.000 0.237 127 D C 1.492 177.831 176.300 0.064 0.000 1.141 127 D CA 0.164 54.231 54.000 0.112 0.000 0.875 127 D CB 0.679 41.570 40.800 0.152 0.000 1.192 127 D HN 0.395 nan 8.370 nan 0.000 0.450 128 K N 0.824 121.252 120.400 0.047 0.000 2.356 128 K HA 0.020 4.339 4.320 -0.001 0.000 0.195 128 K C 0.513 177.116 176.600 0.004 0.000 1.037 128 K CA 0.445 56.746 56.287 0.024 0.000 1.014 128 K CB 0.293 32.804 32.500 0.019 0.000 0.815 128 K HN 0.421 nan 8.250 nan 0.000 0.507 129 K N -0.432 119.972 120.400 0.007 0.000 2.395 129 K HA 0.629 4.949 4.320 -0.001 0.000 0.247 129 K C -0.321 176.280 176.600 0.003 0.000 0.973 129 K CA -1.107 55.169 56.287 -0.019 0.000 0.828 129 K CB 2.400 34.883 32.500 -0.029 0.000 1.272 129 K HN -0.044 nan 8.250 nan 0.000 0.439 130 G N -0.663 108.122 108.800 -0.025 0.000 2.870 130 G HA2 0.802 4.762 3.960 -0.001 0.000 0.299 130 G HA3 0.802 4.762 3.960 -0.001 0.000 0.299 130 G C -0.811 174.100 174.900 0.018 0.000 1.324 130 G CA -0.518 44.600 45.100 0.030 0.000 0.808 130 G HN 1.002 nan 8.290 nan 0.000 0.535 131 G N -1.885 106.997 108.800 0.136 0.000 2.351 131 G HA2 0.589 4.548 3.960 -0.001 0.000 0.279 131 G HA3 0.589 4.548 3.960 -0.001 0.000 0.279 131 G C -1.355 173.753 174.900 0.346 0.000 1.297 131 G CA 0.100 45.364 45.100 0.273 0.000 0.886 131 G HN 1.798 nan 8.290 nan 0.000 0.493 132 F N -0.941 119.153 119.950 0.239 0.000 2.629 132 F HA 0.928 5.455 4.527 -0.001 0.000 0.316 132 F C -0.313 175.530 175.800 0.071 0.000 1.081 132 F CA -1.166 56.873 58.000 0.065 0.000 0.954 132 F CB 1.828 40.843 39.000 0.024 0.000 1.337 132 F HN 0.570 nan 8.300 nan 0.000 0.474 133 S N 1.977 117.792 115.700 0.191 0.000 2.548 133 S HA 0.727 5.196 4.470 -0.001 0.000 0.286 133 S C -1.294 173.516 174.600 0.349 0.000 1.098 133 S CA -0.626 57.673 58.200 0.165 0.000 0.930 133 S CB 1.790 65.074 63.200 0.140 0.000 1.070 133 S HN 0.503 nan 8.310 nan 0.000 0.480 134 I N 3.591 124.336 120.570 0.292 0.000 2.406 134 I HA 0.548 4.718 4.170 -0.001 0.000 0.290 134 I C -0.698 175.497 176.117 0.130 0.000 0.999 134 I CA -0.747 60.682 61.300 0.214 0.000 1.124 134 I CB 0.669 38.754 38.000 0.141 0.000 1.289 134 I HN 0.716 nan 8.210 nan 0.000 0.441 135 F N 3.466 123.377 119.950 -0.066 0.000 2.613 135 F HA 0.688 5.213 4.527 -0.002 0.000 0.314 135 F C -1.559 174.181 175.800 -0.100 0.000 1.075 135 F CA -1.541 56.414 58.000 -0.075 0.000 0.945 135 F CB 0.962 39.973 39.000 0.018 0.000 1.310 135 F HN 0.248 nan 8.300 nan 0.000 0.467 136 W N 2.462 123.844 121.300 0.137 0.000 2.345 136 W HA 0.657 5.316 4.660 -0.001 0.000 0.308 136 W C 0.135 176.700 176.519 0.076 0.000 1.273 136 W CA -0.492 56.870 57.345 0.030 0.000 1.243 136 W CB 1.136 30.646 29.460 0.084 0.000 1.260 136 W HN 0.849 nan 8.180 nan 0.000 0.509 137 A N 4.002 126.908 122.820 0.143 0.000 2.511 137 A HA 0.236 4.555 4.320 -0.001 0.000 0.242 137 A C 0.183 177.901 177.584 0.223 0.000 1.069 137 A CA 0.042 52.175 52.037 0.160 0.000 0.763 137 A CB -0.036 18.982 19.000 0.029 0.000 1.001 137 A HN 0.657 nan 8.150 nan 0.000 0.498 138 D N 0.283 120.819 120.400 0.227 0.000 2.723 138 D HA 0.311 4.951 4.640 -0.001 0.000 0.247 138 D C -0.011 176.352 176.300 0.105 0.000 1.134 138 D CA 0.019 54.104 54.000 0.141 0.000 1.099 138 D CB -0.021 40.855 40.800 0.125 0.000 1.287 138 D HN 0.355 nan 8.370 nan 0.000 0.634 139 D N -1.608 118.833 120.400 0.068 0.000 2.336 139 D HA 0.209 4.848 4.640 -0.001 0.000 0.229 139 D C 0.907 177.243 176.300 0.061 0.000 1.061 139 D CA -0.264 53.769 54.000 0.056 0.000 0.875 139 D CB -0.320 40.499 40.800 0.032 0.000 0.904 139 D HN 0.427 nan 8.370 nan 0.000 0.525 140 G N -0.313 108.526 108.800 0.066 0.000 2.705 140 G HA2 0.570 4.529 3.960 -0.001 0.000 0.299 140 G HA3 0.570 4.529 3.960 -0.001 0.000 0.299 140 G C -0.675 174.258 174.900 0.056 0.000 1.315 140 G CA -1.007 44.115 45.100 0.036 0.000 1.045 140 G HN 0.180 nan 8.290 nan 0.000 0.517 141 L N 1.283 122.502 121.223 -0.007 0.000 2.315 141 L HA 0.234 4.573 4.340 -0.001 0.000 0.278 141 L C -0.320 176.526 176.870 -0.040 0.000 1.088 141 L CA -0.309 54.524 54.840 -0.011 0.000 0.899 141 L CB 0.483 42.472 42.059 -0.118 0.000 1.277 141 L HN 0.508 nan 8.230 nan 0.000 0.431 142 D N 0.765 121.151 120.400 -0.022 0.000 2.870 142 D HA -0.164 4.475 4.640 -0.001 0.000 0.228 142 D C 1.287 177.302 176.300 -0.475 0.000 1.147 142 D CA 1.568 55.350 54.000 -0.364 0.000 0.757 142 D CB -0.799 39.746 40.800 -0.426 0.000 1.091 142 D HN 0.744 nan 8.370 nan 0.000 0.429 143 T N -3.571 110.855 114.554 -0.214 0.000 3.060 143 T HA 0.345 4.694 4.350 -0.001 0.000 0.249 143 T C 1.233 175.885 174.700 -0.080 0.000 1.079 143 T CA 0.166 62.172 62.100 -0.157 0.000 1.013 143 T CB 0.609 69.434 68.868 -0.071 0.000 0.975 143 T HN 0.330 nan 8.240 nan 0.000 0.518 144 G N 1.438 110.257 108.800 0.033 0.000 2.614 144 G HA2 0.339 4.298 3.960 -0.001 0.000 0.239 144 G HA3 0.339 4.298 3.960 -0.001 0.000 0.239 144 G C -0.604 174.448 174.900 0.253 0.000 1.240 144 G CA -0.588 44.676 45.100 0.273 0.000 0.842 144 G HN 0.249 nan 8.290 nan 0.000 0.584 145 D N -0.025 120.543 120.400 0.281 0.000 2.472 145 D HA 0.051 4.690 4.640 -0.001 0.000 0.237 145 D C 0.974 177.521 176.300 0.412 0.000 1.141 145 D CA 0.387 54.552 54.000 0.274 0.000 0.875 145 D CB 0.873 41.817 40.800 0.239 0.000 1.192 145 D HN 0.130 nan 8.370 nan 0.000 0.450 146 L N 1.987 123.370 121.223 0.266 0.000 2.439 146 L HA 0.125 4.464 4.340 -0.001 0.000 0.269 146 L C 1.676 178.705 176.870 0.265 0.000 1.179 146 L CA -0.342 54.641 54.840 0.238 0.000 0.828 146 L CB 0.639 42.770 42.059 0.120 0.000 1.106 146 L HN 0.351 nan 8.230 nan 0.000 0.467 147 L N 2.637 123.932 121.223 0.120 0.000 2.262 147 L HA 0.229 4.568 4.340 -0.001 0.000 0.197 147 L C -0.174 176.737 176.870 0.069 0.000 1.073 147 L CA 0.392 55.273 54.840 0.069 0.000 0.800 147 L CB 0.758 42.660 42.059 -0.263 0.000 0.987 147 L HN 0.593 nan 8.230 nan 0.000 0.470 148 L N -2.535 118.716 121.223 0.046 0.000 2.479 148 L HA 0.599 4.939 4.340 -0.001 0.000 0.255 148 L C -0.953 175.904 176.870 -0.020 0.000 1.026 148 L CA -0.475 54.382 54.840 0.028 0.000 0.842 148 L CB 1.435 43.516 42.059 0.036 0.000 1.444 148 L HN 0.011 nan 8.230 nan 0.000 0.409 149 Q N 0.775 120.512 119.800 -0.104 0.000 2.309 149 Q HA 0.607 4.947 4.340 -0.001 0.000 0.273 149 Q C -1.864 173.958 176.000 -0.297 0.000 1.040 149 Q CA -0.779 54.886 55.803 -0.230 0.000 0.834 149 Q CB 2.367 31.037 28.738 -0.113 0.000 1.345 149 Q HN 0.759 nan 8.270 nan 0.000 0.414 150 K N 2.692 122.772 120.400 -0.533 0.000 2.443 150 K HA 0.418 4.738 4.320 -0.001 0.000 0.252 150 K C -1.218 175.347 176.600 -0.059 0.000 0.933 150 K CA -0.674 55.453 56.287 -0.266 0.000 0.792 150 K CB 2.345 34.677 32.500 -0.280 0.000 1.185 150 K HN 0.595 nan 8.250 nan 0.000 0.425 151 E N 1.300 121.500 120.200 -0.001 0.000 2.222 151 E HA 0.431 4.780 4.350 -0.001 0.000 0.272 151 E C -0.494 175.918 176.600 -0.313 0.000 0.982 151 E CA -0.819 55.527 56.400 -0.091 0.000 0.842 151 E CB 1.560 31.212 29.700 -0.080 0.000 1.144 151 E HN 0.683 nan 8.360 nan 0.000 0.397 152 C N -0.259 118.742 119.300 -0.499 0.000 3.080 152 C HA 0.547 5.006 4.460 -0.001 0.000 0.307 152 C C -0.096 174.708 174.990 -0.311 0.000 1.311 152 C CA -0.999 57.627 59.018 -0.653 0.000 1.533 152 C CB 1.107 27.974 27.740 -1.455 0.000 1.970 152 C HN 0.932 nan 8.230 nan 0.000 0.467 153 E N 0.942 121.012 120.200 -0.217 0.000 2.354 153 E HA 0.514 4.864 4.350 -0.001 0.000 0.269 153 E C -0.923 175.621 176.600 -0.093 0.000 1.036 153 E CA -0.289 56.044 56.400 -0.113 0.000 0.876 153 E CB 1.101 30.758 29.700 -0.072 0.000 1.009 153 E HN 0.621 nan 8.360 nan 0.000 0.416 154 V N 5.775 125.661 119.914 -0.048 0.000 2.427 154 V HA 0.273 4.392 4.120 -0.001 0.000 0.286 154 V C 0.255 176.348 176.094 -0.001 0.000 1.034 154 V CA -0.597 61.691 62.300 -0.020 0.000 0.893 154 V CB 1.178 33.000 31.823 -0.002 0.000 0.982 154 V HN 0.639 nan 8.190 nan 0.000 0.452 155 L N 6.496 127.724 121.223 0.008 0.000 2.375 155 L HA 0.415 4.754 4.340 -0.001 0.000 0.268 155 L C -1.219 175.677 176.870 0.043 0.000 1.058 155 L CA -1.701 53.152 54.840 0.022 0.000 0.803 155 L CB 1.690 43.762 42.059 0.023 0.000 1.212 155 L HN 0.421 nan 8.230 nan 0.000 0.451 156 P HA -0.101 nan 4.420 nan 0.000 0.220 156 P C 0.194 177.611 177.300 0.194 0.000 1.148 156 P CA 1.103 64.265 63.100 0.104 0.000 0.803 156 P CB 0.251 31.997 31.700 0.078 0.000 0.782 157 D N -1.349 119.139 120.400 0.147 0.000 2.402 157 D HA 0.056 4.695 4.640 -0.001 0.000 0.216 157 D C 0.032 176.372 176.300 0.068 0.000 1.128 157 D CA -0.071 54.035 54.000 0.176 0.000 0.833 157 D CB -0.309 40.580 40.800 0.147 0.000 0.971 157 D HN 0.047 nan 8.370 nan 0.000 0.503 158 D N 1.158 121.580 120.400 0.037 0.000 2.478 158 D HA 0.029 4.669 4.640 -0.001 0.000 0.234 158 D C 0.973 177.257 176.300 -0.026 0.000 1.154 158 D CA 0.751 54.758 54.000 0.011 0.000 0.874 158 D CB 0.954 41.761 40.800 0.010 0.000 1.198 158 D HN 0.105 nan 8.370 nan 0.000 0.455 159 T N -2.359 112.183 114.554 -0.019 0.000 2.927 159 T HA 0.352 4.701 4.350 -0.001 0.000 0.286 159 T C 1.416 176.090 174.700 -0.044 0.000 1.040 159 T CA -0.875 61.196 62.100 -0.048 0.000 1.010 159 T CB 0.759 69.612 68.868 -0.025 0.000 1.177 159 T HN 0.007 nan 8.240 nan 0.000 0.546 160 V N 1.179 121.045 119.914 -0.082 0.000 2.282 160 V HA -0.194 3.925 4.120 -0.001 0.000 0.249 160 V C 2.955 179.041 176.094 -0.013 0.000 1.057 160 V CA 2.611 64.862 62.300 -0.082 0.000 1.032 160 V CB -1.241 30.489 31.823 -0.154 0.000 0.645 160 V HN 1.007 nan 8.190 nan 0.000 0.447 161 S N 0.170 115.858 115.700 -0.020 0.000 2.368 161 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 161 S C 2.166 176.811 174.600 0.075 0.000 1.029 161 S CA 1.873 60.087 58.200 0.023 0.000 0.988 161 S CB -0.494 62.685 63.200 -0.035 0.000 0.838 161 S HN 0.882 nan 8.310 nan 0.000 0.462 162 T N 0.741 115.322 114.554 0.045 0.000 2.857 162 T HA 0.063 4.412 4.350 -0.001 0.000 0.266 162 T C 1.765 176.521 174.700 0.092 0.000 1.048 162 T CA 0.774 62.906 62.100 0.053 0.000 1.139 162 T CB -0.501 68.388 68.868 0.035 0.000 0.874 162 T HN 0.185 nan 8.240 nan 0.000 0.455 163 L N -0.081 121.204 121.223 0.103 0.000 2.056 163 L HA 0.115 4.454 4.340 -0.001 0.000 0.207 163 L C 2.331 179.343 176.870 0.237 0.000 1.078 163 L CA 1.476 56.404 54.840 0.146 0.000 0.749 163 L CB -1.152 40.972 42.059 0.109 0.000 0.901 163 L HN 0.342 nan 8.230 nan 0.000 0.433 164 Y N 0.573 120.922 120.300 0.081 0.000 2.114 164 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 164 Y C 2.431 178.413 175.900 0.136 0.000 1.143 164 Y CA 2.171 60.334 58.100 0.105 0.000 1.135 164 Y CB -0.378 38.096 38.460 0.022 0.000 0.980 164 Y HN 0.332 nan 8.280 nan 0.000 0.499 165 N N 0.228 118.973 118.700 0.076 0.000 2.244 165 N HA -0.160 4.579 4.740 -0.001 0.000 0.183 165 N C 1.993 177.512 175.510 0.014 0.000 1.016 165 N CA 1.398 54.414 53.050 -0.057 0.000 0.866 165 N CB -0.484 37.978 38.487 -0.042 0.000 0.980 165 N HN 0.437 nan 8.380 nan 0.000 0.430 166 R N -1.153 119.401 120.500 0.090 0.000 2.090 166 R HA -0.030 4.309 4.340 -0.001 0.000 0.228 166 R C 1.275 177.707 176.300 0.219 0.000 1.110 166 R CA 1.073 57.253 56.100 0.135 0.000 0.973 166 R CB 0.053 30.441 30.300 0.146 0.000 0.869 166 R HN 0.258 nan 8.270 nan 0.000 0.440 167 F N -1.403 118.584 119.950 0.062 0.000 2.157 167 F HA 0.211 4.737 4.527 -0.002 0.000 0.277 167 F C 1.233 177.100 175.800 0.110 0.000 0.904 167 F CA -0.302 57.758 58.000 0.100 0.000 1.121 167 F CB 0.062 39.139 39.000 0.128 0.000 1.195 167 F HN -0.171 nan 8.300 nan 0.000 0.726 168 L N 0.135 121.492 121.223 0.224 0.000 2.093 168 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 168 L C 2.170 178.982 176.870 -0.097 0.000 1.085 168 L CA 1.618 56.557 54.840 0.165 0.000 0.755 168 L CB -0.720 41.582 42.059 0.406 0.000 0.904 168 L HN 0.318 nan 8.230 nan 0.000 0.435 169 F N 2.000 121.633 119.950 -0.528 0.000 2.039 169 F HA -0.058 4.469 4.527 -0.001 0.000 0.294 169 F C -0.404 175.164 175.800 -0.387 0.000 1.130 169 F CA 1.232 58.899 58.000 -0.554 0.000 1.189 169 F CB -1.354 37.102 39.000 -0.906 0.000 0.983 169 F HN -0.046 nan 8.300 nan 0.000 0.471 170 P HA -0.151 nan 4.420 nan 0.000 0.215 170 P C 1.106 178.167 177.300 -0.397 0.000 1.157 170 P CA 1.688 64.632 63.100 -0.260 0.000 0.859 170 P CB -0.155 31.520 31.700 -0.042 0.000 0.786 171 E N -0.183 119.753 120.200 -0.441 0.000 2.152 171 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 171 E C 2.338 178.570 176.600 -0.614 0.000 0.983 171 E CA 1.229 57.352 56.400 -0.461 0.000 0.818 171 E CB -1.181 28.100 29.700 -0.698 0.000 0.758 171 E HN 0.300 nan 8.360 nan 0.000 0.467 172 G N 1.360 109.624 108.800 -0.893 0.000 2.402 172 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 172 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 172 G C 1.775 176.245 174.900 -0.717 0.000 1.162 172 G CA 0.497 44.921 45.100 -1.127 0.000 0.777 172 G HN 0.182 nan 8.290 nan 0.000 0.539 173 I N 0.563 120.573 120.570 -0.934 0.000 2.127 173 I HA -0.197 3.973 4.170 -0.001 0.000 0.241 173 I C 2.695 178.442 176.117 -0.616 0.000 1.075 173 I CA 1.696 62.387 61.300 -1.015 0.000 1.334 173 I CB -0.188 37.144 38.000 -1.113 0.000 1.040 173 I HN 0.152 nan 8.210 nan 0.000 0.405 174 K N 1.006 121.107 120.400 -0.499 0.000 2.074 174 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 174 K C 2.099 178.580 176.600 -0.199 0.000 1.048 174 K CA 1.815 57.898 56.287 -0.341 0.000 0.926 174 K CB -0.439 31.921 32.500 -0.232 0.000 0.713 174 K HN 0.412 nan 8.250 nan 0.000 0.444 175 G N 1.000 109.734 108.800 -0.110 0.000 2.402 175 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.216 175 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.216 175 G C 1.387 176.320 174.900 0.056 0.000 1.162 175 G CA 0.974 46.154 45.100 0.133 0.000 0.777 175 G HN 0.332 nan 8.290 nan 0.000 0.539 176 M N 0.682 120.258 119.600 -0.040 0.000 2.117 176 M HA 0.033 4.513 4.480 -0.001 0.000 0.262 176 M C 2.424 178.666 176.300 -0.096 0.000 1.065 176 M CA 1.215 56.494 55.300 -0.034 0.000 1.114 176 M CB -0.399 32.179 32.600 -0.038 0.000 1.361 176 M HN 0.012 nan 8.290 nan 0.000 0.408 177 V N 0.213 120.022 119.914 -0.175 0.000 2.358 177 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 177 V C 2.294 178.328 176.094 -0.100 0.000 1.047 177 V CA 2.003 64.201 62.300 -0.169 0.000 1.035 177 V CB -0.913 30.715 31.823 -0.325 0.000 0.658 177 V HN 0.561 nan 8.190 nan 0.000 0.452 178 Q N -0.221 119.526 119.800 -0.087 0.000 2.124 178 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 178 Q C 2.432 178.416 176.000 -0.026 0.000 0.977 178 Q CA 1.737 57.516 55.803 -0.040 0.000 0.850 178 Q CB -0.412 28.317 28.738 -0.015 0.000 0.901 178 Q HN 0.681 nan 8.270 nan 0.000 0.429 179 A N 0.324 123.123 122.820 -0.035 0.000 1.902 179 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 179 A C 2.318 179.848 177.584 -0.090 0.000 1.181 179 A CA 1.428 53.425 52.037 -0.066 0.000 0.623 179 A CB -0.724 18.215 19.000 -0.101 0.000 0.818 179 A HN 0.222 nan 8.150 nan 0.000 0.443 180 V N -0.085 119.772 119.914 -0.096 0.000 2.407 180 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 180 V C 2.618 178.676 176.094 -0.059 0.000 1.055 180 V CA 2.275 64.504 62.300 -0.119 0.000 1.049 180 V CB -0.849 30.886 31.823 -0.146 0.000 0.662 180 V HN 0.675 nan 8.190 nan 0.000 0.455 181 R N -0.014 120.483 120.500 -0.005 0.000 2.073 181 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 181 R C 2.247 178.562 176.300 0.026 0.000 1.134 181 R CA 1.623 57.748 56.100 0.041 0.000 0.952 181 R CB -0.327 29.989 30.300 0.027 0.000 0.850 181 R HN 0.449 nan 8.270 nan 0.000 0.433 182 L N 0.244 121.475 121.223 0.013 0.000 2.083 182 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 182 L C 2.390 179.283 176.870 0.038 0.000 1.083 182 L CA 1.234 56.093 54.840 0.031 0.000 0.752 182 L CB -0.364 41.721 42.059 0.043 0.000 0.899 182 L HN 0.268 nan 8.230 nan 0.000 0.433 183 I N -0.072 120.506 120.570 0.013 0.000 2.226 183 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 183 I C 2.778 178.857 176.117 -0.063 0.000 1.100 183 I CA 1.146 62.449 61.300 0.004 0.000 1.374 183 I CB -0.476 37.500 38.000 -0.040 0.000 1.057 183 I HN 0.206 nan 8.210 nan 0.000 0.413 184 A N 0.312 123.108 122.820 -0.040 0.000 1.972 184 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 184 A C 2.089 179.689 177.584 0.026 0.000 1.169 184 A CA 1.567 53.611 52.037 0.013 0.000 0.635 184 A CB -0.480 18.615 19.000 0.159 0.000 0.810 184 A HN 0.480 nan 8.150 nan 0.000 0.446 185 E N -1.510 118.707 120.200 0.028 0.000 2.478 185 E HA 0.258 4.607 4.350 -0.001 0.000 0.194 185 E C 0.986 177.605 176.600 0.032 0.000 1.045 185 E CA 0.201 56.620 56.400 0.031 0.000 0.868 185 E CB -0.063 29.656 29.700 0.032 0.000 0.885 185 E HN 0.704 nan 8.360 nan 0.000 0.505 186 G N 2.286 111.103 108.800 0.029 0.000 2.221 186 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.265 186 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.265 186 G C 0.571 175.503 174.900 0.054 0.000 1.041 186 G CA 0.348 45.474 45.100 0.042 0.000 0.807 186 G HN 0.055 nan 8.290 nan 0.000 0.502 187 K N -0.678 119.761 120.400 0.064 0.000 2.536 187 K HA 0.535 4.854 4.320 -0.001 0.000 0.203 187 K C 0.938 177.598 176.600 0.101 0.000 1.063 187 K CA 0.399 56.727 56.287 0.069 0.000 1.063 187 K CB 0.829 33.360 32.500 0.051 0.000 0.843 187 K HN 0.816 nan 8.250 nan 0.000 0.521 188 A N 3.114 126.027 122.820 0.155 0.000 2.454 188 A HA 0.416 4.735 4.320 -0.001 0.000 0.260 188 A C -2.181 175.566 177.584 0.272 0.000 1.106 188 A CA -0.808 51.373 52.037 0.239 0.000 0.780 188 A CB -0.218 19.014 19.000 0.387 0.000 1.044 188 A HN -0.043 nan 8.150 nan 0.000 0.498 189 P HA 0.392 nan 4.420 nan 0.000 0.272 189 P C -0.634 176.872 177.300 0.343 0.000 1.230 189 P CA -0.186 63.041 63.100 0.211 0.000 0.788 189 P CB 0.529 32.319 31.700 0.150 0.000 0.949 190 R N 1.462 122.089 120.500 0.211 0.000 2.451 190 R HA 0.509 4.848 4.340 -0.001 0.000 0.307 190 R C -0.938 175.445 176.300 0.137 0.000 0.965 190 R CA -0.548 55.677 56.100 0.208 0.000 0.865 190 R CB 1.040 31.339 30.300 -0.002 0.000 1.174 190 R HN 0.409 nan 8.270 nan 0.000 0.455 191 L N 4.670 125.992 121.223 0.165 0.000 2.366 191 L HA 0.408 4.747 4.340 -0.001 0.000 0.266 191 L C -2.372 174.549 176.870 0.085 0.000 1.010 191 L CA -2.269 52.630 54.840 0.099 0.000 0.879 191 L CB 1.662 43.775 42.059 0.089 0.000 1.228 191 L HN 0.241 nan 8.230 nan 0.000 0.439 192 P HA -0.012 nan 4.420 nan 0.000 0.265 192 P C -0.639 176.669 177.300 0.012 0.000 1.187 192 P CA 0.103 63.224 63.100 0.035 0.000 0.766 192 P CB 0.473 32.182 31.700 0.015 0.000 0.820 193 Q N 4.153 123.949 119.800 -0.007 0.000 2.332 193 Q HA 0.197 4.536 4.340 -0.001 0.000 0.263 193 Q C -1.658 174.317 176.000 -0.042 0.000 0.979 193 Q CA -1.504 54.275 55.803 -0.040 0.000 0.885 193 Q CB -0.139 28.549 28.738 -0.083 0.000 1.218 193 Q HN 0.410 nan 8.270 nan 0.000 0.405 194 P HA -0.004 nan 4.420 nan 0.000 0.272 194 P C -0.092 177.174 177.300 -0.056 0.000 1.230 194 P CA -0.113 62.961 63.100 -0.044 0.000 0.788 194 P CB 0.914 32.589 31.700 -0.042 0.000 0.949 195 E N -0.028 120.141 120.200 -0.051 0.000 2.170 195 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 195 E C 0.569 177.132 176.600 -0.062 0.000 0.981 195 E CA 0.592 56.958 56.400 -0.057 0.000 0.830 195 E CB -0.065 29.607 29.700 -0.048 0.000 0.775 195 E HN 0.615 nan 8.360 nan 0.000 0.470 196 E N 0.135 120.302 120.200 -0.056 0.000 2.417 196 E HA 0.135 4.484 4.350 -0.001 0.000 0.261 196 E C 0.551 177.108 176.600 -0.073 0.000 1.000 196 E CA 0.713 57.078 56.400 -0.057 0.000 0.919 196 E CB 0.126 29.798 29.700 -0.047 0.000 0.955 196 E HN 0.301 nan 8.360 nan 0.000 0.455 197 G N 2.652 111.403 108.800 -0.081 0.000 2.176 197 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.253 197 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.253 197 G C 0.265 175.081 174.900 -0.139 0.000 0.979 197 G CA 0.006 45.043 45.100 -0.106 0.000 0.641 197 G HN 0.857 nan 8.290 nan 0.000 0.530 198 A N 0.510 123.257 122.820 -0.121 0.000 2.520 198 A HA 0.662 4.981 4.320 -0.001 0.000 0.245 198 A C 0.856 178.356 177.584 -0.140 0.000 1.072 198 A CA 1.526 53.484 52.037 -0.131 0.000 0.761 198 A CB 0.181 19.119 19.000 -0.104 0.000 1.004 198 A HN 1.888 nan 8.150 nan 0.000 0.499 199 T N -0.345 114.108 114.554 -0.167 0.000 2.896 199 T HA 0.613 4.963 4.350 -0.001 0.000 0.297 199 T C -1.015 173.646 174.700 -0.065 0.000 1.108 199 T CA -0.526 61.486 62.100 -0.146 0.000 1.004 199 T CB 1.340 70.060 68.868 -0.247 0.000 1.159 199 T HN 0.860 nan 8.240 nan 0.000 0.499 200 Y N 0.457 120.653 120.300 -0.172 0.000 2.442 200 Y HA 0.650 5.199 4.550 -0.001 0.000 0.344 200 Y C -1.357 174.391 175.900 -0.254 0.000 0.976 200 Y CA -0.697 57.301 58.100 -0.170 0.000 1.040 200 Y CB 1.881 40.247 38.460 -0.156 0.000 1.228 200 Y HN 0.889 nan 8.280 nan 0.000 0.451 201 E N 2.733 122.238 120.200 -1.158 0.000 2.367 201 E HA 0.629 4.978 4.350 -0.001 0.000 0.273 201 E C -0.529 175.387 176.600 -1.141 0.000 0.903 201 E CA -0.753 54.936 56.400 -1.186 0.000 0.764 201 E CB 2.001 30.594 29.700 -1.844 0.000 1.252 201 E HN 0.814 nan 8.360 nan 0.000 0.446 202 G N 0.425 108.898 108.800 -0.546 0.000 2.531 202 G HA2 0.453 4.413 3.960 -0.001 0.000 0.281 202 G HA3 0.453 4.413 3.960 -0.001 0.000 0.281 202 G C -0.509 174.468 174.900 0.129 0.000 1.382 202 G CA -0.638 44.374 45.100 -0.147 0.000 1.045 202 G HN 0.466 nan 8.290 nan 0.000 0.533 203 I N -0.845 119.813 120.570 0.147 0.000 2.752 203 I HA 0.199 4.368 4.170 -0.001 0.000 0.287 203 I C 0.233 176.480 176.117 0.217 0.000 1.188 203 I CA -0.129 61.276 61.300 0.175 0.000 1.427 203 I CB 1.403 39.483 38.000 0.134 0.000 1.365 203 I HN 0.360 nan 8.210 nan 0.000 0.585 204 Q N 7.177 127.065 119.800 0.148 0.000 2.466 204 Q HA 0.345 4.684 4.340 -0.001 0.000 0.242 204 Q C -1.083 174.930 176.000 0.021 0.000 1.046 204 Q CA -0.288 55.550 55.803 0.058 0.000 0.841 204 Q CB 0.471 29.075 28.738 -0.224 0.000 1.193 204 Q HN 0.539 nan 8.270 nan 0.000 0.508 205 K N 1.968 122.416 120.400 0.080 0.000 2.098 205 K HA 0.144 4.464 4.320 -0.001 0.000 0.244 205 K C 0.606 177.261 176.600 0.092 0.000 1.014 205 K CA -0.583 55.748 56.287 0.073 0.000 0.917 205 K CB 0.948 33.502 32.500 0.090 0.000 1.072 205 K HN 0.328 nan 8.250 nan 0.000 0.477 206 K N 1.523 121.971 120.400 0.081 0.000 2.113 206 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 206 K C 1.764 178.539 176.600 0.292 0.000 1.047 206 K CA 1.886 58.243 56.287 0.117 0.000 0.928 206 K CB -0.086 32.404 32.500 -0.016 0.000 0.716 206 K HN 0.495 nan 8.250 nan 0.000 0.446 207 E N -0.015 120.321 120.200 0.227 0.000 2.058 207 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 207 E C 1.393 178.232 176.600 0.398 0.000 0.997 207 E CA 2.159 58.764 56.400 0.342 0.000 0.801 207 E CB -0.530 29.296 29.700 0.209 0.000 0.746 207 E HN 0.496 nan 8.360 nan 0.000 0.450 208 T N -2.479 112.242 114.554 0.278 0.000 3.194 208 T HA 0.344 4.693 4.350 -0.001 0.000 0.251 208 T C 1.268 176.166 174.700 0.329 0.000 1.132 208 T CA 0.408 62.668 62.100 0.266 0.000 1.028 208 T CB 0.185 69.209 68.868 0.260 0.000 0.976 208 T HN 0.186 nan 8.240 nan 0.000 0.535 209 A N 0.692 123.697 122.820 0.308 0.000 2.307 209 A HA 0.324 4.643 4.320 -0.001 0.000 0.218 209 A C 0.986 178.658 177.584 0.146 0.000 1.228 209 A CA -0.419 51.774 52.037 0.260 0.000 0.857 209 A CB -0.304 18.756 19.000 0.101 0.000 0.897 209 A HN 0.516 nan 8.150 nan 0.000 0.495 210 K N 0.811 121.053 120.400 -0.264 0.000 2.489 210 K HA 0.203 4.522 4.320 -0.001 0.000 0.278 210 K C -0.641 175.565 176.600 -0.656 0.000 1.000 210 K CA -0.010 55.645 56.287 -1.053 0.000 1.012 210 K CB 0.147 32.044 32.500 -1.006 0.000 0.903 210 K HN 0.369 nan 8.250 nan 0.000 0.485 211 I N 3.895 124.004 120.570 -0.767 0.000 2.496 211 I HA -0.067 4.103 4.170 -0.001 0.000 0.285 211 I C 0.396 175.931 176.117 -0.970 0.000 1.080 211 I CA -0.261 60.478 61.300 -0.935 0.000 1.404 211 I CB 0.581 37.954 38.000 -1.044 0.000 1.403 211 I HN 0.590 nan 8.210 nan 0.000 0.539 212 N N 6.086 124.183 118.700 -1.005 0.000 2.420 212 N HA 0.089 4.828 4.740 -0.001 0.000 0.249 212 N C 0.036 175.199 175.510 -0.580 0.000 1.033 212 N CA -0.273 52.383 53.050 -0.657 0.000 0.944 212 N CB 0.448 38.593 38.487 -0.570 0.000 1.113 212 N HN 0.451 nan 8.380 nan 0.000 0.502 213 W N 0.997 122.192 121.300 -0.175 0.000 2.800 213 W HA 0.082 4.739 4.660 -0.004 0.000 0.249 213 W C 0.695 177.174 176.519 -0.066 0.000 1.294 213 W CA -0.357 56.937 57.345 -0.086 0.000 1.402 213 W CB 0.313 29.756 29.460 -0.029 0.000 1.126 213 W HN 0.495 nan 8.180 nan 0.000 0.652 214 D N 1.187 121.620 120.400 0.054 0.000 2.845 214 D HA 0.077 4.716 4.640 -0.001 0.000 0.235 214 D C -0.308 175.970 176.300 -0.036 0.000 1.158 214 D CA 0.416 54.428 54.000 0.021 0.000 0.990 214 D CB -0.487 40.313 40.800 0.001 0.000 1.094 214 D HN 0.156 nan 8.370 nan 0.000 0.486 215 Q N 0.370 120.155 119.800 -0.025 0.000 2.482 215 Q HA 0.392 4.731 4.340 -0.001 0.000 0.286 215 Q C -2.667 173.329 176.000 -0.006 0.000 1.007 215 Q CA -2.094 53.683 55.803 -0.044 0.000 0.801 215 Q CB 2.154 30.834 28.738 -0.096 0.000 1.455 215 Q HN 0.043 nan 8.270 nan 0.000 0.398 216 P HA -0.019 nan 4.420 nan 0.000 0.270 216 P C -0.114 177.214 177.300 0.047 0.000 1.223 216 P CA 0.286 63.399 63.100 0.021 0.000 0.785 216 P CB 0.495 32.206 31.700 0.018 0.000 0.923 217 A N 1.991 124.851 122.820 0.066 0.000 1.917 217 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 217 A C 2.153 179.785 177.584 0.079 0.000 1.182 217 A CA 2.145 54.228 52.037 0.075 0.000 0.633 217 A CB -1.410 17.619 19.000 0.048 0.000 0.819 217 A HN 0.697 nan 8.150 nan 0.000 0.448 218 E N -0.345 119.895 120.200 0.066 0.000 2.110 218 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 218 E C 2.073 178.744 176.600 0.117 0.000 0.988 218 E CA 1.024 57.482 56.400 0.097 0.000 0.804 218 E CB -0.251 29.490 29.700 0.069 0.000 0.745 218 E HN 0.568 nan 8.360 nan 0.000 0.458 219 A N 0.831 123.692 122.820 0.069 0.000 1.929 219 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 219 A C 2.117 179.731 177.584 0.051 0.000 1.176 219 A CA 0.963 53.028 52.037 0.046 0.000 0.628 219 A CB -0.438 18.564 19.000 0.004 0.000 0.816 219 A HN 0.309 nan 8.150 nan 0.000 0.444 220 I N -1.197 119.394 120.570 0.035 0.000 2.252 220 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 220 I C 2.514 178.690 176.117 0.098 0.000 1.102 220 I CA 1.749 63.053 61.300 0.007 0.000 1.385 220 I CB -0.540 37.439 38.000 -0.035 0.000 1.064 220 I HN 0.570 nan 8.210 nan 0.000 0.414 221 H N 1.874 120.960 119.070 0.026 0.000 2.319 221 H HA -0.190 4.365 4.556 -0.002 0.000 0.299 221 H C 2.022 177.363 175.328 0.022 0.000 1.092 221 H CA 2.142 58.204 56.048 0.023 0.000 1.302 221 H CB -0.143 29.627 29.762 0.012 0.000 1.373 221 H HN 0.202 nan 8.280 nan 0.000 0.497 222 N N 0.077 118.726 118.700 -0.085 0.000 2.166 222 N HA -0.197 4.542 4.740 -0.001 0.000 0.186 222 N C 1.973 177.402 175.510 -0.135 0.000 1.019 222 N CA 1.204 54.161 53.050 -0.154 0.000 0.856 222 N CB -0.779 37.693 38.487 -0.026 0.000 0.993 222 N HN 0.567 nan 8.380 nan 0.000 0.426 223 W N 1.870 123.037 121.300 -0.222 0.000 2.333 223 W HA -0.100 4.558 4.660 -0.004 0.000 0.316 223 W C 1.797 178.172 176.519 -0.240 0.000 1.215 223 W CA 0.933 58.127 57.345 -0.253 0.000 1.278 223 W CB -0.398 28.902 29.460 -0.267 0.000 1.154 223 W HN 0.003 nan 8.180 nan 0.000 0.486 224 I N 1.085 121.613 120.570 -0.070 0.000 2.179 224 I HA -0.375 3.794 4.170 -0.001 0.000 0.242 224 I C 2.761 178.769 176.117 -0.183 0.000 1.088 224 I CA 2.059 63.296 61.300 -0.105 0.000 1.357 224 I CB -0.675 37.346 38.000 0.034 0.000 1.051 224 I HN -0.014 nan 8.210 nan 0.000 0.409 225 R N 1.351 121.711 120.500 -0.233 0.000 2.115 225 R HA -0.053 4.287 4.340 -0.001 0.000 0.230 225 R C 2.002 178.158 176.300 -0.240 0.000 1.111 225 R CA 1.524 57.494 56.100 -0.217 0.000 0.976 225 R CB -0.943 29.168 30.300 -0.315 0.000 0.870 225 R HN 0.326 nan 8.270 nan 0.000 0.445 226 G N 0.298 108.893 108.800 -0.343 0.000 2.848 226 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.208 226 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.208 226 G C 0.573 175.147 174.900 -0.545 0.000 1.152 226 G CA -0.082 44.761 45.100 -0.427 0.000 0.789 226 G HN 0.354 nan 8.290 nan 0.000 0.531 227 N N 0.339 118.752 118.700 -0.478 0.000 2.241 227 N HA 0.053 4.792 4.740 -0.001 0.000 0.238 227 N C -1.231 174.200 175.510 -0.132 0.000 1.244 227 N CA -0.159 52.647 53.050 -0.407 0.000 0.880 227 N CB 1.285 39.434 38.487 -0.562 0.000 1.179 227 N HN 0.129 nan 8.380 nan 0.000 0.513 228 D N 0.819 121.183 120.400 -0.061 0.000 2.392 228 D HA 0.243 4.883 4.640 -0.001 0.000 0.228 228 D C 0.515 176.809 176.300 -0.011 0.000 1.074 228 D CA -0.144 53.936 54.000 0.133 0.000 0.838 228 D CB 1.292 42.195 40.800 0.171 0.000 1.067 228 D HN -0.116 nan 8.370 nan 0.000 0.511 229 K N 1.421 121.787 120.400 -0.057 0.000 2.352 229 K HA 0.176 4.495 4.320 -0.001 0.000 0.194 229 K C 0.103 176.743 176.600 0.066 0.000 1.038 229 K CA 0.122 56.364 56.287 -0.074 0.000 1.023 229 K CB 1.089 33.424 32.500 -0.274 0.000 0.840 229 K HN 0.194 nan 8.250 nan 0.000 0.519 230 V N 2.927 122.830 119.914 -0.019 0.000 2.495 230 V HA 0.161 4.280 4.120 -0.001 0.000 0.298 230 V C -1.950 174.090 176.094 -0.089 0.000 1.031 230 V CA -1.454 60.829 62.300 -0.027 0.000 0.871 230 V CB 1.795 33.581 31.823 -0.062 0.000 0.988 230 V HN 0.023 nan 8.190 nan 0.000 0.432 231 P HA 0.196 nan 4.420 nan 0.000 0.251 231 P C 0.562 177.906 177.300 0.073 0.000 1.223 231 P CA 0.701 63.803 63.100 0.002 0.000 0.796 231 P CB 0.667 32.364 31.700 -0.005 0.000 1.068 232 G N 0.421 109.263 108.800 0.070 0.000 3.383 232 G HA2 0.135 4.094 3.960 -0.001 0.000 0.685 232 G HA3 0.135 4.094 3.960 -0.001 0.000 0.685 232 G C -0.104 174.786 174.900 -0.017 0.000 1.104 232 G CA -0.524 44.614 45.100 0.064 0.000 0.957 232 G HN 0.389 nan 8.290 nan 0.000 0.461 233 A N 4.038 126.776 122.820 -0.137 0.000 2.498 233 A HA 0.689 5.008 4.320 -0.001 0.000 0.239 233 A C 0.680 178.212 177.584 -0.086 0.000 1.068 233 A CA 0.850 52.839 52.037 -0.080 0.000 0.766 233 A CB 0.255 19.194 19.000 -0.101 0.000 1.003 233 A HN 2.027 nan 8.150 nan 0.000 0.497 234 W N 0.595 121.764 121.300 -0.217 0.000 3.062 234 W HA 0.752 5.417 4.660 0.009 0.000 0.336 234 W C -1.030 175.329 176.519 -0.268 0.000 1.224 234 W CA -0.287 56.848 57.345 -0.350 0.000 1.159 234 W CB 0.981 30.298 29.460 -0.238 0.000 1.454 234 W HN 0.793 nan 8.180 nan 0.000 0.569 235 T N 0.329 114.836 114.554 -0.079 0.000 2.762 235 T HA 0.310 4.659 4.350 -0.001 0.000 0.301 235 T C -1.677 173.158 174.700 0.225 0.000 1.299 235 T CA -0.436 61.660 62.100 -0.007 0.000 1.005 235 T CB 2.079 71.067 68.868 0.199 0.000 1.377 235 T HN 0.459 nan 8.240 nan 0.000 0.504 236 E N 0.703 121.034 120.200 0.219 0.000 2.156 236 E HA 0.652 5.001 4.350 -0.001 0.000 0.279 236 E C -0.964 175.716 176.600 0.133 0.000 0.965 236 E CA -0.759 55.762 56.400 0.201 0.000 0.789 236 E CB 1.609 31.433 29.700 0.208 0.000 1.098 236 E HN 0.701 nan 8.360 nan 0.000 0.397 237 A N 1.589 124.485 122.820 0.125 0.000 2.547 237 A HA 0.419 4.739 4.320 -0.001 0.000 0.297 237 A C -0.408 177.267 177.584 0.152 0.000 1.056 237 A CA -0.672 51.432 52.037 0.112 0.000 0.688 237 A CB 0.893 19.951 19.000 0.097 0.000 1.282 237 A HN 0.807 nan 8.150 nan 0.000 0.400 238 C N 1.238 120.635 119.300 0.162 0.000 4.167 238 C HA -0.094 4.365 4.460 -0.001 0.000 0.302 238 C C 1.044 176.127 174.990 0.155 0.000 1.384 238 C CA 1.480 60.617 59.018 0.199 0.000 2.041 238 C CB -2.808 25.127 27.740 0.325 0.000 1.303 238 C HN 1.591 nan 8.230 nan 0.000 0.718 239 E N -1.755 118.516 120.200 0.118 0.000 2.883 239 E HA -0.273 4.076 4.350 -0.001 0.000 0.271 239 E C 0.297 176.950 176.600 0.089 0.000 1.049 239 E CA 2.026 58.481 56.400 0.092 0.000 0.817 239 E CB -0.615 29.130 29.700 0.076 0.000 1.407 239 E HN 1.015 nan 8.360 nan 0.000 0.434 240 Q N -1.774 118.091 119.800 0.108 0.000 2.511 240 Q HA 0.529 4.868 4.340 -0.001 0.000 0.289 240 Q C -0.937 175.122 176.000 0.098 0.000 1.021 240 Q CA -1.267 54.589 55.803 0.088 0.000 0.785 240 Q CB 1.361 30.151 28.738 0.088 0.000 1.472 240 Q HN -0.042 nan 8.270 nan 0.000 0.411 241 K N 1.529 121.962 120.400 0.055 0.000 2.310 241 K HA 0.365 4.684 4.320 -0.001 0.000 0.290 241 K C -0.892 175.725 176.600 0.029 0.000 1.077 241 K CA -0.047 56.272 56.287 0.053 0.000 0.922 241 K CB 0.491 32.904 32.500 -0.145 0.000 1.057 241 K HN 0.400 nan 8.250 nan 0.000 0.479 242 L N 2.631 123.871 121.223 0.028 0.000 2.317 242 L HA 0.363 4.703 4.340 -0.001 0.000 0.281 242 L C 0.032 176.749 176.870 -0.256 0.000 1.024 242 L CA -0.683 54.123 54.840 -0.056 0.000 0.810 242 L CB 1.963 44.000 42.059 -0.036 0.000 1.240 242 L HN 0.536 nan 8.230 nan 0.000 0.427 243 T N 2.794 117.223 114.554 -0.209 0.000 2.794 243 T HA 0.547 4.896 4.350 -0.001 0.000 0.280 243 T C -0.539 173.933 174.700 -0.380 0.000 0.987 243 T CA -0.223 61.658 62.100 -0.364 0.000 0.993 243 T CB 0.717 69.415 68.868 -0.283 0.000 0.939 243 T HN 0.172 nan 8.240 nan 0.000 0.449 244 F N 2.568 122.237 119.950 -0.469 0.000 2.469 244 F HA 0.658 5.185 4.527 -0.000 0.000 0.332 244 F C -0.262 175.195 175.800 -0.573 0.000 1.103 244 F CA -1.138 56.644 58.000 -0.364 0.000 0.979 244 F CB 1.302 40.223 39.000 -0.131 0.000 1.137 244 F HN 0.472 nan 8.300 nan 0.000 0.463 245 F N 0.502 120.582 119.950 0.217 0.000 2.620 245 F HA 0.348 4.872 4.527 -0.004 0.000 0.320 245 F C -0.160 175.679 175.800 0.066 0.000 1.069 245 F CA -1.261 56.799 58.000 0.100 0.000 0.953 245 F CB 1.501 40.543 39.000 0.070 0.000 1.322 245 F HN 0.410 nan 8.300 nan 0.000 0.479 246 N N 1.019 119.880 118.700 0.268 0.000 2.708 246 N HA -0.192 4.548 4.740 -0.001 0.000 0.255 246 N C -0.618 174.967 175.510 0.125 0.000 1.046 246 N CA 0.459 53.600 53.050 0.152 0.000 0.715 246 N CB -1.084 37.476 38.487 0.121 0.000 0.895 246 N HN 0.511 nan 8.380 nan 0.000 0.545 247 S N -0.531 115.256 115.700 0.145 0.000 2.601 247 S HA 0.630 5.099 4.470 -0.001 0.000 0.271 247 S C 0.326 175.086 174.600 0.266 0.000 1.305 247 S CA 0.172 58.488 58.200 0.192 0.000 1.022 247 S CB 1.495 64.859 63.200 0.274 0.000 0.940 247 S HN 0.414 nan 8.310 nan 0.000 0.525 248 T N 3.015 117.633 114.554 0.107 0.000 2.894 248 T HA 0.464 4.813 4.350 -0.001 0.000 0.309 248 T C 0.033 174.514 174.700 -0.365 0.000 1.208 248 T CA -0.644 61.394 62.100 -0.104 0.000 1.016 248 T CB 0.848 69.694 68.868 -0.036 0.000 1.192 248 T HN 0.542 nan 8.240 nan 0.000 0.491 249 L N 2.532 123.438 121.223 -0.528 0.000 2.667 249 L HA 0.374 4.714 4.340 -0.001 0.000 0.232 249 L C 0.948 177.708 176.870 -0.183 0.000 1.138 249 L CA -0.153 54.474 54.840 -0.355 0.000 0.921 249 L CB 0.085 41.920 42.059 -0.373 0.000 1.180 249 L HN 0.483 nan 8.230 nan 0.000 0.487 250 N N 1.122 119.737 118.700 -0.142 0.000 2.421 250 N HA 0.003 4.743 4.740 -0.001 0.000 0.260 250 N C 0.638 176.104 175.510 -0.074 0.000 1.173 250 N CA 0.234 53.235 53.050 -0.082 0.000 0.960 250 N CB 0.633 39.088 38.487 -0.054 0.000 1.273 250 N HN 0.109 nan 8.380 nan 0.000 0.497 251 T N -1.199 113.313 114.554 -0.071 0.000 3.182 251 T HA 0.108 4.457 4.350 -0.001 0.000 0.277 251 T C 0.383 175.057 174.700 -0.043 0.000 1.013 251 T CA -0.597 61.464 62.100 -0.066 0.000 0.900 251 T CB -0.718 68.097 68.868 -0.089 0.000 1.098 251 T HN 0.342 nan 8.240 nan 0.000 0.543 252 S N 0.935 116.615 115.700 -0.033 0.000 2.626 252 S HA 0.378 4.847 4.470 -0.001 0.000 0.303 252 S C 1.765 176.356 174.600 -0.016 0.000 1.256 252 S CA 0.348 58.536 58.200 -0.020 0.000 1.069 252 S CB -0.241 62.949 63.200 -0.016 0.000 0.807 252 S HN 1.599 nan 8.310 nan 0.000 0.500 253 G N 2.461 111.256 108.800 -0.009 0.000 2.184 253 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.264 253 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.264 253 G C 0.049 174.946 174.900 -0.005 0.000 0.975 253 G CA 0.327 45.425 45.100 -0.005 0.000 0.642 253 G HN 0.801 nan 8.290 nan 0.000 0.536 254 L N 0.712 121.927 121.223 -0.013 0.000 2.395 254 L HA 0.624 4.963 4.340 -0.001 0.000 0.269 254 L C 0.914 177.782 176.870 -0.002 0.000 1.133 254 L CA -0.664 54.167 54.840 -0.015 0.000 0.812 254 L CB 1.415 43.451 42.059 -0.037 0.000 1.125 254 L HN 0.295 nan 8.230 nan 0.000 0.452 255 V N 0.102 120.021 119.914 0.007 0.000 2.876 255 V HA 0.503 4.622 4.120 -0.001 0.000 0.312 255 V C -2.461 173.656 176.094 0.039 0.000 1.085 255 V CA -1.843 60.474 62.300 0.028 0.000 0.945 255 V CB 1.691 33.531 31.823 0.028 0.000 1.017 255 V HN 0.621 nan 8.190 nan 0.000 0.428 256 P HA 0.384 nan 4.420 nan 0.000 0.220 256 P C -0.465 176.884 177.300 0.082 0.000 1.806 256 P CA 0.189 63.356 63.100 0.111 0.000 0.976 256 P CB -0.161 31.697 31.700 0.262 0.000 1.952 257 E N 0.380 120.610 120.200 0.052 0.000 2.187 257 E HA 0.659 5.008 4.350 -0.001 0.000 0.268 257 E C 0.370 176.992 176.600 0.037 0.000 0.896 257 E CA -0.834 55.589 56.400 0.038 0.000 0.766 257 E CB 2.237 31.953 29.700 0.027 0.000 1.142 257 E HN 0.313 nan 8.360 nan 0.000 0.408 258 G N 2.769 111.589 108.800 0.034 0.000 2.564 258 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.139 258 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.139 258 G C -1.569 173.345 174.900 0.023 0.000 1.147 258 G CA -0.736 44.388 45.100 0.040 0.000 1.031 258 G HN 0.425 nan 8.290 nan 0.000 0.482 259 D N 1.589 122.019 120.400 0.049 0.000 2.193 259 D HA 0.632 5.271 4.640 -0.001 0.000 0.244 259 D C 0.635 176.972 176.300 0.062 0.000 1.064 259 D CA 0.448 54.425 54.000 -0.039 0.000 0.845 259 D CB 1.613 42.298 40.800 -0.190 0.000 1.148 259 D HN 0.693 nan 8.370 nan 0.000 0.464 260 A N 2.043 124.861 122.820 -0.004 0.000 2.462 260 A HA 0.321 4.640 4.320 -0.001 0.000 0.243 260 A C -0.304 177.400 177.584 0.200 0.000 1.076 260 A CA -0.183 51.894 52.037 0.068 0.000 0.773 260 A CB 0.226 19.236 19.000 0.016 0.000 1.010 260 A HN 0.464 nan 8.150 nan 0.000 0.493 261 L N 4.866 126.199 121.223 0.183 0.000 2.337 261 L HA 0.492 4.831 4.340 -0.001 0.000 0.269 261 L C -2.498 174.411 176.870 0.065 0.000 1.018 261 L CA -1.932 53.022 54.840 0.191 0.000 0.876 261 L CB 1.452 43.541 42.059 0.050 0.000 1.236 261 L HN 0.335 nan 8.230 nan 0.000 0.436 262 P HA 0.293 nan 4.420 nan 0.000 0.271 262 P C -0.873 176.408 177.300 -0.031 0.000 1.216 262 P CA 0.310 63.411 63.100 0.002 0.000 0.771 262 P CB 0.656 32.370 31.700 0.023 0.000 0.864 263 I N 5.063 125.559 120.570 -0.123 0.000 2.493 263 I HA 0.260 4.429 4.170 -0.001 0.000 0.279 263 I C -2.323 173.674 176.117 -0.199 0.000 1.045 263 I CA -2.584 58.603 61.300 -0.188 0.000 1.106 263 I CB 1.915 39.658 38.000 -0.428 0.000 1.216 263 I HN 0.097 nan 8.210 nan 0.000 0.459 264 P HA 0.097 nan 4.420 nan 0.000 0.262 264 P C 0.958 178.220 177.300 -0.063 0.000 1.182 264 P CA 0.819 63.888 63.100 -0.053 0.000 0.761 264 P CB 0.672 32.374 31.700 0.004 0.000 0.795 265 G N 1.667 110.437 108.800 -0.050 0.000 2.241 265 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.244 265 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.244 265 G C 0.474 175.365 174.900 -0.015 0.000 0.998 265 G CA 0.017 45.121 45.100 0.008 0.000 0.621 265 G HN 0.861 nan 8.290 nan 0.000 0.519 266 A N -0.019 122.647 122.820 -0.256 0.000 2.332 266 A HA 0.616 4.936 4.320 -0.001 0.000 0.258 266 A C 1.074 178.622 177.584 -0.060 0.000 1.087 266 A CA 0.925 52.782 52.037 -0.299 0.000 0.802 266 A CB 0.189 18.696 19.000 -0.821 0.000 1.042 266 A HN 0.614 nan 8.150 nan 0.000 0.489 267 H N 0.851 119.899 119.070 -0.036 0.000 2.462 267 H HA 0.064 4.619 4.556 -0.002 0.000 0.292 267 H C 0.092 175.375 175.328 -0.076 0.000 1.049 267 H CA 1.231 57.267 56.048 -0.019 0.000 1.334 267 H CB 0.183 29.970 29.762 0.041 0.000 1.404 267 H HN 0.606 nan 8.280 nan 0.000 0.544 268 R N 0.229 120.665 120.500 -0.108 0.000 2.739 268 R HA 0.318 4.657 4.340 -0.001 0.000 0.271 268 R C -2.840 173.398 176.300 -0.103 0.000 1.010 268 R CA -1.913 54.067 56.100 -0.199 0.000 0.897 268 R CB 1.505 31.591 30.300 -0.357 0.000 1.236 268 R HN 0.088 nan 8.270 nan 0.000 0.466 269 P HA 0.053 nan 4.420 nan 0.000 0.269 269 P C 0.002 177.330 177.300 0.047 0.000 1.215 269 P CA -0.110 62.958 63.100 -0.053 0.000 0.780 269 P CB 0.466 32.146 31.700 -0.032 0.000 0.898 270 G N 0.361 109.151 108.800 -0.018 0.000 2.606 270 G HA2 0.459 4.418 3.960 -0.001 0.000 0.252 270 G HA3 0.459 4.418 3.960 -0.001 0.000 0.252 270 G C -0.994 173.936 174.900 0.051 0.000 1.206 270 G CA -0.354 44.745 45.100 -0.002 0.000 0.861 270 G HN 0.371 nan 8.290 nan 0.000 0.561 271 V N 0.726 120.662 119.914 0.036 0.000 2.525 271 V HA 0.270 4.389 4.120 -0.001 0.000 0.299 271 V C -0.039 176.083 176.094 0.046 0.000 1.034 271 V CA -0.825 61.515 62.300 0.067 0.000 0.863 271 V CB 1.693 33.566 31.823 0.084 0.000 0.999 271 V HN 0.530 nan 8.190 nan 0.000 0.423 272 V N 4.961 124.952 119.914 0.128 0.000 2.405 272 V HA 0.439 4.558 4.120 -0.001 0.000 0.264 272 V C 0.793 176.957 176.094 0.117 0.000 1.048 272 V CA 0.288 62.673 62.300 0.141 0.000 0.966 272 V CB 1.064 33.087 31.823 0.334 0.000 1.015 272 V HN 1.107 nan 8.190 nan 0.000 0.477 273 T N 1.778 116.369 114.554 0.062 0.000 2.927 273 T HA 0.441 4.790 4.350 -0.001 0.000 0.286 273 T C 0.884 175.612 174.700 0.046 0.000 1.040 273 T CA -0.912 61.217 62.100 0.048 0.000 1.010 273 T CB 1.720 70.599 68.868 0.019 0.000 1.177 273 T HN 0.438 nan 8.240 nan 0.000 0.546 274 K N 0.179 120.602 120.400 0.039 0.000 2.211 274 K HA -0.045 4.274 4.320 -0.001 0.000 0.204 274 K C 2.249 178.863 176.600 0.023 0.000 1.047 274 K CA 1.305 57.613 56.287 0.035 0.000 0.935 274 K CB -0.486 32.031 32.500 0.028 0.000 0.728 274 K HN 0.693 nan 8.250 nan 0.000 0.452 275 A N 1.108 123.935 122.820 0.011 0.000 2.119 275 A HA 0.208 4.527 4.320 -0.001 0.000 0.216 275 A C 0.984 178.564 177.584 -0.007 0.000 1.152 275 A CA 1.102 53.139 52.037 -0.000 0.000 0.708 275 A CB -0.014 18.979 19.000 -0.011 0.000 0.805 275 A HN 0.429 nan 8.150 nan 0.000 0.460 276 G N -1.803 106.993 108.800 -0.006 0.000 2.293 276 G HA2 0.270 4.230 3.960 -0.001 0.000 0.282 276 G HA3 0.270 4.230 3.960 -0.001 0.000 0.282 276 G C -1.109 173.756 174.900 -0.058 0.000 1.299 276 G CA -0.339 44.745 45.100 -0.027 0.000 1.018 276 G HN 0.980 nan 8.290 nan 0.000 0.478 277 L N 1.268 122.417 121.223 -0.123 0.000 2.261 277 L HA 0.706 5.045 4.340 -0.001 0.000 0.289 277 L C 0.356 177.110 176.870 -0.193 0.000 1.059 277 L CA -0.667 54.061 54.840 -0.186 0.000 0.816 277 L CB 0.210 42.058 42.059 -0.352 0.000 1.191 277 L HN 0.450 nan 8.230 nan 0.000 0.431 278 I N 6.295 126.769 120.570 -0.158 0.000 2.471 278 I HA 0.200 4.369 4.170 -0.001 0.000 0.286 278 I C -0.265 175.702 176.117 -0.251 0.000 1.079 278 I CA 0.040 61.207 61.300 -0.221 0.000 1.398 278 I CB 0.535 38.399 38.000 -0.225 0.000 1.403 278 I HN 0.530 nan 8.210 nan 0.000 0.530 279 L N 6.267 127.318 121.223 -0.285 0.000 2.354 279 L HA 0.568 4.907 4.340 -0.001 0.000 0.264 279 L C -1.001 175.699 176.870 -0.285 0.000 1.008 279 L CA -0.658 54.091 54.840 -0.152 0.000 0.819 279 L CB 1.980 44.086 42.059 0.079 0.000 1.339 279 L HN 0.337 nan 8.230 nan 0.000 0.420 280 F N -0.106 119.895 119.950 0.085 0.000 2.469 280 F HA 0.633 5.159 4.527 -0.002 0.000 0.332 280 F C 0.930 176.845 175.800 0.193 0.000 1.103 280 F CA -0.459 57.609 58.000 0.115 0.000 0.979 280 F CB 1.880 40.939 39.000 0.098 0.000 1.137 280 F HN 0.433 nan 8.300 nan 0.000 0.463 281 G N 0.754 109.746 108.800 0.320 0.000 2.563 281 G HA2 0.113 4.073 3.960 -0.001 0.000 0.283 281 G HA3 0.113 4.073 3.960 -0.001 0.000 0.283 281 G C 0.517 175.509 174.900 0.153 0.000 1.309 281 G CA -0.681 44.559 45.100 0.233 0.000 1.022 281 G HN 0.698 nan 8.290 nan 0.000 0.501 282 N N -0.675 118.023 118.700 -0.005 0.000 2.521 282 N HA -0.044 4.696 4.740 -0.001 0.000 0.188 282 N C 0.570 175.886 175.510 -0.323 0.000 1.146 282 N CA 0.995 53.847 53.050 -0.329 0.000 0.893 282 N CB 0.249 38.599 38.487 -0.229 0.000 0.975 282 N HN 0.470 nan 8.380 nan 0.000 0.451 283 D N -1.105 119.242 120.400 -0.088 0.000 2.368 283 D HA 0.053 4.692 4.640 -0.001 0.000 0.218 283 D C -0.299 176.038 176.300 0.061 0.000 1.112 283 D CA -0.357 53.629 54.000 -0.025 0.000 0.834 283 D CB -0.207 40.598 40.800 0.008 0.000 0.953 283 D HN -0.105 nan 8.370 nan 0.000 0.505 284 D N 0.064 120.547 120.400 0.139 0.000 3.039 284 D HA -0.184 4.455 4.640 -0.001 0.000 0.222 284 D C -0.198 176.314 176.300 0.353 0.000 1.179 284 D CA 0.848 55.013 54.000 0.275 0.000 0.880 284 D CB -0.943 39.950 40.800 0.154 0.000 1.115 284 D HN 0.480 nan 8.370 nan 0.000 0.416 285 K N -0.530 120.011 120.400 0.236 0.000 2.098 285 K HA 0.525 4.845 4.320 -0.001 0.000 0.257 285 K C 0.851 177.498 176.600 0.079 0.000 0.999 285 K CA -0.329 56.047 56.287 0.148 0.000 0.924 285 K CB 0.959 33.502 32.500 0.071 0.000 1.028 285 K HN 0.004 nan 8.250 nan 0.000 0.466 286 M N 3.194 122.750 119.600 -0.074 0.000 2.478 286 M HA 0.443 4.922 4.480 -0.001 0.000 0.327 286 M C -0.421 175.774 176.300 -0.175 0.000 1.187 286 M CA -0.918 54.209 55.300 -0.290 0.000 1.022 286 M CB 1.107 33.487 32.600 -0.368 0.000 1.629 286 M HN 0.457 nan 8.290 nan 0.000 0.461 287 L N 0.466 121.580 121.223 -0.181 0.000 2.303 287 L HA 0.957 5.296 4.340 -0.001 0.000 0.256 287 L C -1.586 175.199 176.870 -0.142 0.000 1.034 287 L CA -1.200 53.563 54.840 -0.128 0.000 0.832 287 L CB 1.812 43.851 42.059 -0.035 0.000 1.403 287 L HN 0.615 nan 8.230 nan 0.000 0.419 288 L N 1.377 122.535 121.223 -0.108 0.000 2.376 288 L HA 0.697 5.037 4.340 -0.001 0.000 0.275 288 L C -1.193 175.635 176.870 -0.070 0.000 0.987 288 L CA -0.334 54.443 54.840 -0.106 0.000 0.828 288 L CB 1.990 43.994 42.059 -0.091 0.000 1.249 288 L HN 0.488 nan 8.230 nan 0.000 0.409 289 V N 6.220 126.062 119.914 -0.121 0.000 2.394 289 V HA 0.389 4.508 4.120 -0.001 0.000 0.282 289 V C 0.822 176.869 176.094 -0.078 0.000 1.031 289 V CA -0.455 61.777 62.300 -0.113 0.000 0.881 289 V CB 1.326 32.963 31.823 -0.310 0.000 0.982 289 V HN 0.818 nan 8.190 nan 0.000 0.451 290 K N 2.895 123.296 120.400 0.001 0.000 2.323 290 K HA 0.203 4.522 4.320 -0.001 0.000 0.197 290 K C -0.012 176.621 176.600 0.055 0.000 1.043 290 K CA 0.419 56.718 56.287 0.021 0.000 0.997 290 K CB 0.301 32.823 32.500 0.037 0.000 0.807 290 K HN 0.609 nan 8.250 nan 0.000 0.497 291 N N 0.079 118.843 118.700 0.106 0.000 2.229 291 N HA 0.446 5.185 4.740 -0.001 0.000 0.298 291 N C -1.363 174.284 175.510 0.228 0.000 1.114 291 N CA -0.525 52.629 53.050 0.174 0.000 0.776 291 N CB 2.337 40.959 38.487 0.225 0.000 1.501 291 N HN -0.122 nan 8.380 nan 0.000 0.474 292 I N 0.736 121.449 120.570 0.239 0.000 2.582 292 I HA 0.307 4.476 4.170 -0.001 0.000 0.292 292 I C -0.856 175.427 176.117 0.276 0.000 1.066 292 I CA -0.692 60.772 61.300 0.273 0.000 1.053 292 I CB 2.318 40.460 38.000 0.236 0.000 1.241 292 I HN 0.374 nan 8.210 nan 0.000 0.421 293 Q N 6.466 126.417 119.800 0.253 0.000 2.333 293 Q HA 0.571 4.910 4.340 -0.001 0.000 0.265 293 Q C -1.463 174.627 176.000 0.151 0.000 0.989 293 Q CA -0.673 55.271 55.803 0.234 0.000 0.842 293 Q CB 1.624 30.574 28.738 0.354 0.000 1.262 293 Q HN 0.598 nan 8.270 nan 0.000 0.451 294 L N 2.601 123.907 121.223 0.138 0.000 2.466 294 L HA 0.156 4.496 4.340 -0.001 0.000 0.257 294 L C 1.559 178.466 176.870 0.061 0.000 1.189 294 L CA -0.135 54.773 54.840 0.114 0.000 0.813 294 L CB 0.383 42.502 42.059 0.099 0.000 1.118 294 L HN 0.832 nan 8.230 nan 0.000 0.471 295 E N 0.673 120.897 120.200 0.040 0.000 2.118 295 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 295 E C 1.171 177.767 176.600 -0.006 0.000 0.992 295 E CA 1.682 58.079 56.400 -0.006 0.000 0.804 295 E CB 0.143 29.836 29.700 -0.012 0.000 0.741 295 E HN 0.834 nan 8.360 nan 0.000 0.458 296 D N -1.597 118.809 120.400 0.011 0.000 2.378 296 D HA -0.017 4.622 4.640 -0.001 0.000 0.227 296 D C 1.268 177.576 176.300 0.014 0.000 1.012 296 D CA 0.983 54.987 54.000 0.007 0.000 0.905 296 D CB 0.208 41.012 40.800 0.008 0.000 0.895 296 D HN 0.319 nan 8.370 nan 0.000 0.532 297 G N 0.072 108.889 108.800 0.028 0.000 2.213 297 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.226 297 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.226 297 G C 0.209 175.142 174.900 0.054 0.000 0.992 297 G CA 0.034 45.158 45.100 0.040 0.000 0.632 297 G HN 0.608 nan 8.290 nan 0.000 0.511 298 K N 0.591 121.021 120.400 0.051 0.000 2.412 298 K HA 0.486 4.805 4.320 -0.001 0.000 0.281 298 K C 0.292 176.944 176.600 0.087 0.000 1.027 298 K CA -0.387 55.932 56.287 0.054 0.000 0.989 298 K CB 0.276 32.800 32.500 0.039 0.000 0.935 298 K HN 0.187 nan 8.250 nan 0.000 0.475 299 M N 7.083 126.732 119.600 0.083 0.000 2.209 299 M HA 0.368 4.847 4.480 -0.001 0.000 0.355 299 M C -0.843 175.516 176.300 0.098 0.000 1.171 299 M CA -0.433 54.933 55.300 0.111 0.000 1.069 299 M CB 0.637 33.285 32.600 0.080 0.000 1.622 299 M HN 0.565 nan 8.290 nan 0.000 0.459 300 I N 1.736 122.382 120.570 0.128 0.000 3.042 300 I HA 0.527 4.697 4.170 -0.001 0.000 0.310 300 I C -1.436 174.750 176.117 0.114 0.000 1.117 300 I CA -1.217 60.147 61.300 0.107 0.000 1.003 300 I CB 1.782 39.850 38.000 0.113 0.000 1.228 300 I HN 0.584 nan 8.210 nan 0.000 0.443 301 L N 2.901 124.177 121.223 0.089 0.000 2.416 301 L HA 0.273 4.612 4.340 -0.001 0.000 0.272 301 L C 1.611 178.536 176.870 0.092 0.000 1.161 301 L CA 0.006 54.895 54.840 0.080 0.000 0.845 301 L CB 1.668 43.764 42.059 0.060 0.000 1.119 301 L HN 0.982 nan 8.230 nan 0.000 0.464 302 A N 2.048 124.911 122.820 0.070 0.000 1.972 302 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 302 A C 2.260 179.887 177.584 0.073 0.000 1.169 302 A CA 1.828 53.892 52.037 0.046 0.000 0.635 302 A CB -0.537 18.435 19.000 -0.048 0.000 0.810 302 A HN 0.886 nan 8.150 nan 0.000 0.446 303 S N 0.217 115.955 115.700 0.065 0.000 2.469 303 S HA -0.114 4.355 4.470 -0.001 0.000 0.238 303 S C 1.063 175.732 174.600 0.115 0.000 0.998 303 S CA 1.257 59.506 58.200 0.081 0.000 0.957 303 S CB -0.451 62.783 63.200 0.057 0.000 0.764 303 S HN 0.553 nan 8.310 nan 0.000 0.514 304 N N 0.332 119.098 118.700 0.111 0.000 2.268 304 N HA 0.282 5.022 4.740 -0.001 0.000 0.204 304 N C 0.567 176.138 175.510 0.100 0.000 1.124 304 N CA -0.166 52.945 53.050 0.100 0.000 0.838 304 N CB -0.393 38.134 38.487 0.068 0.000 0.994 304 N HN 0.511 nan 8.380 nan 0.000 0.489 305 F N 0.384 120.297 119.950 -0.063 0.000 2.126 305 F HA -0.109 4.416 4.527 -0.002 0.000 0.299 305 F C 0.983 176.613 175.800 -0.283 0.000 1.096 305 F CA 1.534 59.401 58.000 -0.222 0.000 1.255 305 F CB -0.005 38.754 39.000 -0.402 0.000 0.997 305 F HN -0.054 nan 8.300 nan 0.000 0.479 306 F N 0.764 120.728 119.950 0.023 0.000 2.660 306 F HA 0.204 4.730 4.527 -0.001 0.000 0.302 306 F C 0.675 176.439 175.800 -0.059 0.000 1.103 306 F CA 0.103 58.057 58.000 -0.076 0.000 1.340 306 F CB -0.470 38.561 39.000 0.052 0.000 1.048 306 F HN -0.148 nan 8.300 nan 0.000 0.551 307 K N 0.000 120.441 120.400 0.068 0.000 2.780 307 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 307 K CA 0.000 56.315 56.287 0.046 0.000 0.838 307 K CB 0.000 32.511 32.500 0.018 0.000 1.064 307 K HN 0.000 nan 8.250 nan 0.000 0.543