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 2zdr_1_A DATA FIRST_RESID 2 DATA SEQUENCE QNNNEFKIGN RSVGYNHEPL IICEIGINHE GSLKTAFEMV DAAYNAGAEV DATA SEQUENCE VKHQTHIVED EMSDEAKQVI PGNADVSIYE IMERCALNEE DEIKLKEYVE DATA SEQUENCE SKGMIFISTP FSRAAALRLQ RMDIPAYKIG SGECNNYPLI KLVASFGKPI DATA SEQUENCE ILSTGMNSIE SIKKSVEIIR EAGVPYALLH CTNIYPTPYE DVRLGGMNDL DATA SEQUENCE SEAFPDAIIG LSDHTLDNYA CLGAVALGGS ILERHFTDRM DRPGPDIVCS DATA SEQUENCE MNPDTFKELK QGAHALKLAR GGKKDTIIAG EKPTKDFAFA SVVADKDIKK DATA SEQUENCE GELLSGDNLW VKRPGNGDFS VNEYETLFGK VAACNIRKGA QIKKTDIE 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 0.000 175.725 176.000 -0.458 0.000 1.003 2 Q CA 0.000 55.420 55.803 -0.638 0.000 1.022 2 Q CB 0.000 28.422 28.738 -0.526 0.000 1.108 3 N N -1.530 116.843 118.700 -0.544 0.000 3.308 3 N HA 0.329 5.075 4.740 0.009 0.000 0.276 3 N C -1.154 174.312 175.510 -0.074 0.000 1.533 3 N CA -0.598 52.324 53.050 -0.213 0.000 0.878 3 N CB 0.092 38.502 38.487 -0.128 0.000 1.566 3 N HN -0.097 nan 8.380 nan 0.000 0.546 4 N N -1.013 117.681 118.700 -0.010 0.000 2.238 4 N HA 0.187 4.933 4.740 0.009 0.000 0.235 4 N C -1.073 174.470 175.510 0.055 0.000 1.209 4 N CA -0.245 52.827 53.050 0.037 0.000 0.879 4 N CB -0.226 38.275 38.487 0.024 0.000 1.136 4 N HN 0.542 nan 8.380 nan 0.000 0.517 5 N N 2.051 120.782 118.700 0.052 0.000 2.492 5 N HA 0.047 4.793 4.740 0.009 0.000 0.262 5 N C -0.110 175.458 175.510 0.097 0.000 1.202 5 N CA 0.383 53.475 53.050 0.070 0.000 0.926 5 N CB 0.573 39.087 38.487 0.046 0.000 1.078 5 N HN 0.330 nan 8.380 nan 0.000 0.454 6 E N 1.376 121.649 120.200 0.122 0.000 2.372 6 E HA 0.534 4.889 4.350 0.009 0.000 0.279 6 E C -1.463 175.227 176.600 0.150 0.000 0.946 6 E CA -0.907 55.550 56.400 0.096 0.000 0.769 6 E CB 1.421 31.238 29.700 0.195 0.000 1.230 6 E HN 0.476 nan 8.360 nan 0.000 0.442 7 F N -1.042 118.915 119.950 0.011 0.000 2.685 7 F HA 0.641 5.174 4.527 0.010 0.000 0.315 7 F C -1.391 174.386 175.800 -0.038 0.000 1.126 7 F CA -1.275 56.723 58.000 -0.003 0.000 0.950 7 F CB 1.379 40.386 39.000 0.011 0.000 1.360 7 F HN 0.221 nan 8.300 nan 0.000 0.469 8 K N 2.048 122.603 120.400 0.258 0.000 2.159 8 K HA 0.596 4.921 4.320 0.009 0.000 0.266 8 K C -1.133 175.609 176.600 0.236 0.000 0.975 8 K CA -0.532 55.823 56.287 0.113 0.000 0.865 8 K CB 2.419 34.955 32.500 0.059 0.000 1.087 8 K HN 0.656 nan 8.250 nan 0.000 0.446 9 I N 2.788 123.428 120.570 0.117 0.000 2.388 9 I HA 0.131 4.306 4.170 0.009 0.000 0.281 9 I C 1.018 177.168 176.117 0.055 0.000 1.046 9 I CA 0.077 61.452 61.300 0.125 0.000 1.187 9 I CB 0.751 38.812 38.000 0.101 0.000 1.351 9 I HN 0.997 nan 8.210 nan 0.000 0.472 10 G N 6.188 115.023 108.800 0.059 0.000 2.596 10 G HA2 -0.418 3.548 3.960 0.009 0.000 0.304 10 G HA3 -0.418 3.548 3.960 0.009 0.000 0.304 10 G C 0.675 175.587 174.900 0.020 0.000 1.189 10 G CA 0.834 45.954 45.100 0.034 0.000 0.986 10 G HN 0.811 nan 8.290 nan 0.000 0.548 11 N N 0.666 119.368 118.700 0.003 0.000 2.336 11 N HA 0.201 4.947 4.740 0.009 0.000 0.189 11 N C 0.956 176.446 175.510 -0.034 0.000 1.113 11 N CA 0.987 54.031 53.050 -0.010 0.000 0.858 11 N CB 0.276 38.758 38.487 -0.008 0.000 0.970 11 N HN 0.667 nan 8.380 nan 0.000 0.471 12 R N 0.815 121.289 120.500 -0.045 0.000 2.215 12 R HA 0.381 4.727 4.340 0.009 0.000 0.336 12 R C -1.003 175.199 176.300 -0.163 0.000 0.996 12 R CA -0.456 55.592 56.100 -0.086 0.000 0.847 12 R CB 0.206 30.469 30.300 -0.062 0.000 1.127 12 R HN -0.024 nan 8.270 nan 0.000 0.465 13 S N 2.643 118.176 115.700 -0.279 0.000 2.548 13 S HA 0.412 4.887 4.470 0.009 0.000 0.277 13 S C -0.568 173.695 174.600 -0.562 0.000 1.315 13 S CA -0.575 57.316 58.200 -0.515 0.000 1.050 13 S CB 1.297 63.940 63.200 -0.929 0.000 0.918 13 S HN 0.391 nan 8.310 nan 0.000 0.497 14 V N 2.037 121.630 119.914 -0.535 0.000 2.735 14 V HA 0.950 5.075 4.120 0.009 0.000 0.310 14 V C 0.464 176.410 176.094 -0.245 0.000 1.061 14 V CA -0.003 62.051 62.300 -0.411 0.000 0.913 14 V CB 1.527 32.992 31.823 -0.595 0.000 1.005 14 V HN 1.157 nan 8.190 nan 0.000 0.428 15 G N 2.070 110.856 108.800 -0.023 0.000 2.361 15 G HA2 0.047 4.013 3.960 0.009 0.000 0.305 15 G HA3 0.047 4.013 3.960 0.009 0.000 0.305 15 G C -0.451 174.520 174.900 0.118 0.000 1.367 15 G CA -0.071 45.075 45.100 0.077 0.000 0.951 15 G HN 0.659 nan 8.290 nan 0.000 0.615 16 Y N 0.612 120.905 120.300 -0.012 0.000 2.241 16 Y HA -0.129 4.427 4.550 0.011 0.000 0.286 16 Y C 2.280 178.132 175.900 -0.081 0.000 1.166 16 Y CA 2.457 60.534 58.100 -0.037 0.000 1.203 16 Y CB 0.240 38.678 38.460 -0.037 0.000 0.977 16 Y HN 0.409 nan 8.280 nan 0.000 0.529 17 N N -0.445 118.185 118.700 -0.116 0.000 2.322 17 N HA -0.016 4.730 4.740 0.009 0.000 0.194 17 N C -0.601 174.604 175.510 -0.509 0.000 1.126 17 N CA 0.392 53.247 53.050 -0.326 0.000 0.845 17 N CB -0.072 38.250 38.487 -0.274 0.000 0.976 17 N HN 0.413 nan 8.380 nan 0.000 0.475 18 H N 0.064 119.071 119.070 -0.105 0.000 2.710 18 H HA 0.227 4.789 4.556 0.009 0.000 0.361 18 H C -0.176 175.090 175.328 -0.104 0.000 1.175 18 H CA -0.661 55.332 56.048 -0.091 0.000 1.206 18 H CB 1.309 31.021 29.762 -0.083 0.000 1.750 18 H HN -0.032 nan 8.280 nan 0.000 0.553 19 E N 2.244 122.486 120.200 0.070 0.000 2.452 19 E HA 0.090 4.446 4.350 0.009 0.000 0.261 19 E C -2.331 174.272 176.600 0.006 0.000 0.987 19 E CA -1.150 55.264 56.400 0.023 0.000 0.926 19 E CB 0.169 29.902 29.700 0.055 0.000 0.934 19 E HN 0.220 nan 8.360 nan 0.000 0.452 20 P HA 0.004 nan 4.420 nan 0.000 0.267 20 P C -0.878 176.417 177.300 -0.009 0.000 1.200 20 P CA 0.058 63.147 63.100 -0.018 0.000 0.772 20 P CB 0.416 32.101 31.700 -0.025 0.000 0.855 21 L N 4.121 125.338 121.223 -0.011 0.000 2.272 21 L HA 0.435 4.780 4.340 0.009 0.000 0.289 21 L C -0.454 176.429 176.870 0.023 0.000 1.032 21 L CA -0.781 54.058 54.840 -0.001 0.000 0.810 21 L CB 0.406 42.449 42.059 -0.026 0.000 1.205 21 L HN 0.302 nan 8.230 nan 0.000 0.422 22 I N 5.998 126.604 120.570 0.059 0.000 2.315 22 I HA 0.279 4.454 4.170 0.009 0.000 0.291 22 I C 0.033 176.225 176.117 0.124 0.000 1.006 22 I CA -0.248 61.116 61.300 0.106 0.000 1.265 22 I CB 1.391 39.478 38.000 0.146 0.000 1.387 22 I HN 0.442 nan 8.210 nan 0.000 0.475 23 I N 5.879 126.496 120.570 0.079 0.000 2.325 23 I HA 0.181 4.357 4.170 0.009 0.000 0.291 23 I C -0.277 175.865 176.117 0.043 0.000 1.019 23 I CA -0.344 60.976 61.300 0.033 0.000 1.302 23 I CB 0.992 38.996 38.000 0.007 0.000 1.401 23 I HN 0.572 nan 8.210 nan 0.000 0.485 24 C N 5.797 125.082 119.300 -0.024 0.000 2.252 24 C HA 0.108 4.574 4.460 0.009 0.000 0.342 24 C C 0.934 175.915 174.990 -0.015 0.000 1.110 24 C CA -0.490 58.495 59.018 -0.053 0.000 1.581 24 C CB -1.156 26.328 27.740 -0.428 0.000 2.087 24 C HN 0.660 nan 8.230 nan 0.000 0.500 25 E N 3.485 123.703 120.200 0.030 0.000 1.996 25 E HA 0.155 4.511 4.350 0.009 0.000 0.280 25 E C 1.095 177.723 176.600 0.047 0.000 1.092 25 E CA -0.249 56.123 56.400 -0.046 0.000 0.862 25 E CB 0.404 29.952 29.700 -0.253 0.000 1.066 25 E HN 0.825 nan 8.360 nan 0.000 0.396 26 I N 2.274 122.917 120.570 0.123 0.000 2.439 26 I HA 0.119 4.295 4.170 0.009 0.000 0.251 26 I C 1.335 177.535 176.117 0.137 0.000 1.139 26 I CA 0.701 62.127 61.300 0.209 0.000 1.438 26 I CB -0.535 37.633 38.000 0.281 0.000 1.085 26 I HN 0.717 nan 8.210 nan 0.000 0.427 27 G N 3.518 112.379 108.800 0.102 0.000 2.660 27 G HA2 -0.407 3.559 3.960 0.009 0.000 0.321 27 G HA3 -0.407 3.559 3.960 0.009 0.000 0.321 27 G C 0.657 175.513 174.900 -0.073 0.000 1.246 27 G CA 1.068 46.192 45.100 0.040 0.000 1.000 27 G HN 0.820 nan 8.290 nan 0.000 0.550 28 I N -1.138 119.361 120.570 -0.118 0.000 3.928 28 I HA 0.370 4.546 4.170 0.009 0.000 0.335 28 I C 1.563 177.483 176.117 -0.329 0.000 1.325 28 I CA 0.506 61.617 61.300 -0.315 0.000 1.107 28 I CB 0.130 38.011 38.000 -0.199 0.000 1.014 28 I HN 0.207 nan 8.210 nan 0.000 0.400 29 N N 2.356 120.952 118.700 -0.173 0.000 2.348 29 N HA -0.215 4.530 4.740 0.009 0.000 0.185 29 N C 1.776 177.278 175.510 -0.013 0.000 1.019 29 N CA 1.615 54.641 53.050 -0.040 0.000 0.880 29 N CB -0.630 37.900 38.487 0.072 0.000 0.965 29 N HN 0.728 nan 8.380 nan 0.000 0.437 30 H N -0.269 118.872 119.070 0.119 0.000 2.559 30 H HA 0.136 4.698 4.556 0.008 0.000 0.273 30 H C -0.311 175.048 175.328 0.052 0.000 1.000 30 H CA 0.539 56.642 56.048 0.093 0.000 1.195 30 H CB 0.069 29.902 29.762 0.119 0.000 1.368 30 H HN -0.022 nan 8.280 nan 0.000 0.592 31 E N 0.348 120.648 120.200 0.166 0.000 2.539 31 E HA -0.221 4.134 4.350 0.009 0.000 0.253 31 E C 1.158 177.878 176.600 0.200 0.000 1.145 31 E CA 1.056 57.535 56.400 0.132 0.000 0.738 31 E CB -1.801 27.936 29.700 0.061 0.000 1.308 31 E HN 0.972 nan 8.360 nan 0.000 0.409 32 G N -0.442 108.625 108.800 0.446 0.000 2.176 32 G HA2 -0.330 3.636 3.960 0.009 0.000 0.253 32 G HA3 -0.330 3.636 3.960 0.009 0.000 0.253 32 G C 0.162 175.049 174.900 -0.021 0.000 0.979 32 G CA 0.716 45.918 45.100 0.169 0.000 0.641 32 G HN 0.736 nan 8.290 nan 0.000 0.530 33 S N -0.116 115.570 115.700 -0.022 0.000 2.429 33 S HA 0.583 5.058 4.470 0.009 0.000 0.302 33 S C 1.370 175.836 174.600 -0.223 0.000 1.115 33 S CA -0.092 58.045 58.200 -0.105 0.000 1.095 33 S CB 1.218 64.391 63.200 -0.045 0.000 0.987 33 S HN 0.792 nan 8.310 nan 0.000 0.474 34 L N 6.214 127.249 121.223 -0.314 0.000 2.083 34 L HA 0.062 4.408 4.340 0.009 0.000 0.209 34 L C 2.403 178.908 176.870 -0.609 0.000 1.083 34 L CA 1.922 56.470 54.840 -0.488 0.000 0.752 34 L CB -0.714 41.013 42.059 -0.554 0.000 0.899 34 L HN 0.859 nan 8.230 nan 0.000 0.433 35 K N -1.364 118.765 120.400 -0.452 0.000 2.032 35 K HA -0.203 4.123 4.320 0.009 0.000 0.209 35 K C 1.845 178.372 176.600 -0.121 0.000 1.048 35 K CA 2.112 58.206 56.287 -0.323 0.000 0.927 35 K CB -0.245 32.139 32.500 -0.193 0.000 0.712 35 K HN 0.370 nan 8.250 nan 0.000 0.441 36 T N 0.749 115.269 114.554 -0.057 0.000 2.746 36 T HA -0.101 4.254 4.350 0.009 0.000 0.267 36 T C 1.882 176.662 174.700 0.133 0.000 1.039 36 T CA 1.293 63.425 62.100 0.054 0.000 1.142 36 T CB -0.316 68.601 68.868 0.082 0.000 0.866 36 T HN 0.442 nan 8.240 nan 0.000 0.444 37 A N 1.221 124.112 122.820 0.119 0.000 1.908 37 A HA -0.053 4.273 4.320 0.009 0.000 0.218 37 A C 1.950 179.741 177.584 0.345 0.000 1.181 37 A CA 1.353 53.533 52.037 0.240 0.000 0.627 37 A CB -0.917 18.155 19.000 0.119 0.000 0.818 37 A HN 0.412 nan 8.150 nan 0.000 0.445 38 F N 0.326 120.237 119.950 -0.065 0.000 2.134 38 F HA -0.093 4.444 4.527 0.018 0.000 0.299 38 F C 2.368 178.213 175.800 0.074 0.000 1.097 38 F CA 1.156 59.079 58.000 -0.128 0.000 1.264 38 F CB -1.047 37.663 39.000 -0.482 0.000 1.001 38 F HN 0.382 nan 8.300 nan 0.000 0.479 39 E N -0.339 120.015 120.200 0.257 0.000 2.077 39 E HA -0.239 4.117 4.350 0.009 0.000 0.193 39 E C 2.256 178.997 176.600 0.235 0.000 0.989 39 E CA 1.525 58.048 56.400 0.206 0.000 0.800 39 E CB -0.287 29.497 29.700 0.139 0.000 0.746 39 E HN 0.372 nan 8.360 nan 0.000 0.452 40 M N 0.220 119.975 119.600 0.258 0.000 2.175 40 M HA -0.135 4.351 4.480 0.009 0.000 0.264 40 M C 2.363 178.856 176.300 0.322 0.000 1.063 40 M CA 0.920 56.415 55.300 0.325 0.000 1.119 40 M CB -0.027 32.770 32.600 0.329 0.000 1.377 40 M HN 0.006 nan 8.290 nan 0.000 0.415 41 V N 0.433 120.509 119.914 0.270 0.000 2.427 41 V HA -0.256 3.869 4.120 0.009 0.000 0.248 41 V C 1.720 177.904 176.094 0.150 0.000 1.051 41 V CA 1.786 64.192 62.300 0.177 0.000 1.048 41 V CB -0.662 31.299 31.823 0.230 0.000 0.666 41 V HN 0.385 nan 8.190 nan 0.000 0.456 42 D N 0.460 121.001 120.400 0.234 0.000 2.117 42 D HA -0.111 4.534 4.640 0.009 0.000 0.197 42 D C 2.236 178.669 176.300 0.221 0.000 0.987 42 D CA 1.650 55.783 54.000 0.222 0.000 0.829 42 D CB -0.314 40.627 40.800 0.236 0.000 0.961 42 D HN 0.429 nan 8.370 nan 0.000 0.460 43 A N 0.941 123.900 122.820 0.231 0.000 1.902 43 A HA -0.028 4.298 4.320 0.009 0.000 0.217 43 A C 2.301 180.009 177.584 0.207 0.000 1.181 43 A CA 2.169 54.358 52.037 0.253 0.000 0.623 43 A CB -0.714 18.482 19.000 0.326 0.000 0.818 43 A HN 0.230 nan 8.150 nan 0.000 0.443 44 A N -1.157 121.674 122.820 0.018 0.000 1.877 44 A HA -0.124 4.202 4.320 0.009 0.000 0.216 44 A C 2.156 179.551 177.584 -0.314 0.000 1.186 44 A CA 1.760 53.464 52.037 -0.554 0.000 0.620 44 A CB -0.926 17.539 19.000 -0.891 0.000 0.822 44 A HN 0.805 nan 8.150 nan 0.000 0.443 45 Y N 1.499 121.658 120.300 -0.236 0.000 2.128 45 Y HA -0.234 4.299 4.550 -0.028 0.000 0.284 45 Y C 2.091 177.920 175.900 -0.118 0.000 1.154 45 Y CA 2.193 60.184 58.100 -0.181 0.000 1.149 45 Y CB -0.407 37.960 38.460 -0.155 0.000 0.976 45 Y HN 0.316 nan 8.280 nan 0.000 0.505 46 N N 0.359 118.919 118.700 -0.233 0.000 2.381 46 N HA -0.092 4.653 4.740 0.009 0.000 0.182 46 N C 1.682 177.084 175.510 -0.180 0.000 1.025 46 N CA 1.154 54.030 53.050 -0.291 0.000 0.888 46 N CB -0.360 38.093 38.487 -0.055 0.000 0.965 46 N HN 0.545 nan 8.380 nan 0.000 0.438 47 A N -0.254 122.496 122.820 -0.116 0.000 2.178 47 A HA 0.381 4.707 4.320 0.009 0.000 0.211 47 A C 1.469 179.078 177.584 0.042 0.000 1.157 47 A CA 0.966 53.003 52.037 0.001 0.000 0.780 47 A CB -0.011 19.022 19.000 0.055 0.000 0.828 47 A HN 0.298 nan 8.150 nan 0.000 0.476 48 G N -2.076 106.653 108.800 -0.120 0.000 2.154 48 G HA2 0.182 4.147 3.960 0.009 0.000 0.186 48 G HA3 0.182 4.147 3.960 0.009 0.000 0.186 48 G C 0.385 175.301 174.900 0.026 0.000 1.000 48 G CA 0.089 45.187 45.100 -0.004 0.000 0.664 48 G HN 1.472 nan 8.290 nan 0.000 0.513 49 A N -0.096 122.519 122.820 -0.342 0.000 2.520 49 A HA 0.595 4.921 4.320 0.009 0.000 0.235 49 A C 1.077 178.598 177.584 -0.104 0.000 1.065 49 A CA 1.251 53.059 52.037 -0.382 0.000 0.764 49 A CB 0.268 18.841 19.000 -0.713 0.000 1.002 49 A HN 0.481 nan 8.150 nan 0.000 0.502 50 E N 0.270 120.460 120.200 -0.017 0.000 2.290 50 E HA 0.187 4.542 4.350 0.009 0.000 0.197 50 E C -0.663 175.919 176.600 -0.029 0.000 0.948 50 E CA 0.432 56.830 56.400 -0.004 0.000 0.895 50 E CB 0.624 30.339 29.700 0.026 0.000 0.865 50 E HN 0.422 nan 8.360 nan 0.000 0.486 51 V N 1.646 121.528 119.914 -0.052 0.000 2.686 51 V HA 0.253 4.379 4.120 0.009 0.000 0.306 51 V C -0.647 175.383 176.094 -0.107 0.000 1.065 51 V CA -0.806 61.459 62.300 -0.060 0.000 0.894 51 V CB 2.289 34.088 31.823 -0.040 0.000 1.004 51 V HN -0.166 nan 8.190 nan 0.000 0.424 52 V N 4.565 124.421 119.914 -0.097 0.000 2.417 52 V HA 0.489 4.615 4.120 0.009 0.000 0.291 52 V C -0.018 175.984 176.094 -0.152 0.000 1.024 52 V CA -0.709 61.528 62.300 -0.105 0.000 0.861 52 V CB 1.770 33.575 31.823 -0.031 0.000 0.985 52 V HN 0.828 nan 8.190 nan 0.000 0.436 53 K N 3.061 123.382 120.400 -0.132 0.000 2.182 53 K HA 0.498 4.823 4.320 0.009 0.000 0.262 53 K C -0.933 175.628 176.600 -0.066 0.000 0.957 53 K CA -0.632 55.542 56.287 -0.189 0.000 0.842 53 K CB 1.197 33.617 32.500 -0.132 0.000 1.099 53 K HN 0.832 nan 8.250 nan 0.000 0.438 54 H N 1.690 120.599 119.070 -0.269 0.000 2.570 54 H HA 0.324 4.886 4.556 0.010 0.000 0.342 54 H C -0.998 174.345 175.328 0.025 0.000 1.245 54 H CA -0.140 55.890 56.048 -0.031 0.000 1.318 54 H CB 1.300 31.112 29.762 0.084 0.000 1.694 54 H HN 0.516 nan 8.280 nan 0.000 0.592 55 Q N 0.484 120.044 119.800 -0.399 0.000 2.333 55 Q HA 0.362 4.708 4.340 0.009 0.000 0.267 55 Q C -1.056 174.692 176.000 -0.421 0.000 1.012 55 Q CA -0.914 54.765 55.803 -0.207 0.000 0.824 55 Q CB 2.109 30.853 28.738 0.011 0.000 1.290 55 Q HN 0.588 nan 8.270 nan 0.000 0.449 56 T N 2.474 116.923 114.554 -0.176 0.000 2.753 56 T HA 0.313 4.669 4.350 0.009 0.000 0.297 56 T C -0.993 173.616 174.700 -0.152 0.000 0.981 56 T CA -0.496 61.569 62.100 -0.057 0.000 0.956 56 T CB 0.066 68.993 68.868 0.099 0.000 0.936 56 T HN 0.390 nan 8.240 nan 0.000 0.463 57 H N 2.363 121.457 119.070 0.041 0.000 2.551 57 H HA 0.478 5.040 4.556 0.009 0.000 0.321 57 H C -0.218 175.108 175.328 -0.003 0.000 1.028 57 H CA -0.587 55.448 56.048 -0.022 0.000 1.215 57 H CB 0.850 30.527 29.762 -0.142 0.000 1.414 57 H HN 0.499 nan 8.280 nan 0.000 0.480 58 I N 4.998 125.633 120.570 0.109 0.000 2.464 58 I HA 0.036 4.212 4.170 0.009 0.000 0.277 58 I C 1.328 177.462 176.117 0.027 0.000 1.040 58 I CA -0.535 60.803 61.300 0.065 0.000 1.153 58 I CB 1.416 39.460 38.000 0.072 0.000 1.274 58 I HN 0.549 nan 8.210 nan 0.000 0.469 59 V N 1.862 121.747 119.914 -0.049 0.000 2.490 59 V HA -0.190 3.936 4.120 0.009 0.000 0.250 59 V C 1.779 177.838 176.094 -0.059 0.000 1.061 59 V CA 1.583 63.770 62.300 -0.187 0.000 1.064 59 V CB -0.583 30.914 31.823 -0.543 0.000 0.670 59 V HN 0.654 nan 8.190 nan 0.000 0.461 60 E N 0.738 120.959 120.200 0.034 0.000 2.150 60 E HA -0.128 4.227 4.350 0.009 0.000 0.193 60 E C 1.833 178.488 176.600 0.091 0.000 0.985 60 E CA 1.503 57.968 56.400 0.108 0.000 0.814 60 E CB -0.336 29.422 29.700 0.097 0.000 0.752 60 E HN 0.724 nan 8.360 nan 0.000 0.466 61 D N -0.492 119.950 120.400 0.071 0.000 2.346 61 D HA -0.044 4.602 4.640 0.009 0.000 0.206 61 D C 1.545 177.890 176.300 0.076 0.000 1.001 61 D CA 0.394 54.436 54.000 0.070 0.000 0.871 61 D CB 0.239 41.079 40.800 0.067 0.000 0.943 61 D HN 0.187 nan 8.370 nan 0.000 0.518 62 E N -1.030 119.217 120.200 0.078 0.000 2.190 62 E HA 0.076 4.431 4.350 0.009 0.000 0.191 62 E C 0.015 176.670 176.600 0.090 0.000 0.978 62 E CA 0.435 56.891 56.400 0.093 0.000 0.839 62 E CB 0.367 30.123 29.700 0.094 0.000 0.787 62 E HN 0.173 nan 8.360 nan 0.000 0.473 63 M N 0.430 120.091 119.600 0.101 0.000 2.433 63 M HA 0.213 4.699 4.480 0.009 0.000 0.290 63 M C -0.593 175.809 176.300 0.170 0.000 1.173 63 M CA -0.839 54.545 55.300 0.139 0.000 0.905 63 M CB 2.398 35.110 32.600 0.187 0.000 1.692 63 M HN -0.061 nan 8.290 nan 0.000 0.462 64 S N -0.506 115.267 115.700 0.122 0.000 2.707 64 S HA 0.340 4.815 4.470 0.009 0.000 0.276 64 S C 0.299 174.935 174.600 0.059 0.000 1.179 64 S CA -0.636 57.615 58.200 0.086 0.000 0.992 64 S CB 0.807 64.037 63.200 0.050 0.000 1.030 64 S HN 0.699 nan 8.310 nan 0.000 0.554 65 D N 0.649 121.044 120.400 -0.009 0.000 2.265 65 D HA -0.069 4.576 4.640 0.009 0.000 0.208 65 D C 1.551 177.807 176.300 -0.072 0.000 0.977 65 D CA 1.123 55.066 54.000 -0.095 0.000 0.871 65 D CB -0.391 40.355 40.800 -0.090 0.000 0.925 65 D HN 0.665 nan 8.370 nan 0.000 0.485 66 E N 0.511 120.700 120.200 -0.019 0.000 2.209 66 E HA -0.097 4.258 4.350 0.009 0.000 0.196 66 E C 1.950 178.555 176.600 0.008 0.000 0.993 66 E CA 0.994 57.390 56.400 -0.007 0.000 0.819 66 E CB -0.243 29.462 29.700 0.009 0.000 0.745 66 E HN 0.269 nan 8.360 nan 0.000 0.477 67 A N 0.665 123.511 122.820 0.044 0.000 2.121 67 A HA -0.155 4.170 4.320 0.009 0.000 0.218 67 A C 1.587 179.222 177.584 0.084 0.000 1.154 67 A CA 0.957 53.050 52.037 0.095 0.000 0.679 67 A CB -0.183 18.934 19.000 0.195 0.000 0.795 67 A HN 0.086 nan 8.150 nan 0.000 0.458 68 K N -0.411 119.976 120.400 -0.021 0.000 2.504 68 K HA -0.024 4.302 4.320 0.009 0.000 0.195 68 K C 0.829 177.409 176.600 -0.033 0.000 1.036 68 K CA 0.678 56.925 56.287 -0.067 0.000 0.984 68 K CB 0.151 32.520 32.500 -0.219 0.000 0.788 68 K HN 0.393 nan 8.250 nan 0.000 0.488 69 Q N 0.058 119.846 119.800 -0.019 0.000 2.217 69 Q HA 0.082 4.427 4.340 0.009 0.000 0.217 69 Q C 0.208 176.206 176.000 -0.004 0.000 0.844 69 Q CA 0.162 55.956 55.803 -0.015 0.000 0.957 69 Q CB 0.972 29.699 28.738 -0.018 0.000 1.127 69 Q HN 0.150 nan 8.270 nan 0.000 0.503 70 V N -1.742 118.175 119.914 0.005 0.000 2.540 70 V HA 0.669 4.795 4.120 0.009 0.000 0.302 70 V C -0.243 175.852 176.094 0.002 0.000 1.035 70 V CA -1.011 61.293 62.300 0.006 0.000 0.873 70 V CB 1.801 33.632 31.823 0.012 0.000 0.992 70 V HN 0.004 nan 8.190 nan 0.000 0.428 71 I N 5.123 125.690 120.570 -0.005 0.000 2.378 71 I HA 0.543 4.719 4.170 0.009 0.000 0.291 71 I C -2.139 173.967 176.117 -0.019 0.000 0.992 71 I CA -1.880 59.412 61.300 -0.014 0.000 1.154 71 I CB 2.008 40.000 38.000 -0.014 0.000 1.315 71 I HN 0.507 nan 8.210 nan 0.000 0.448 72 P HA 0.116 nan 4.420 nan 0.000 0.269 72 P C 1.063 178.345 177.300 -0.030 0.000 1.215 72 P CA -0.244 62.829 63.100 -0.045 0.000 0.780 72 P CB 0.755 32.396 31.700 -0.098 0.000 0.898 73 G N 1.759 110.555 108.800 -0.006 0.000 2.462 73 G HA2 -0.262 3.704 3.960 0.009 0.000 0.220 73 G HA3 -0.262 3.704 3.960 0.009 0.000 0.220 73 G C 0.794 175.694 174.900 0.001 0.000 1.121 73 G CA 0.788 45.895 45.100 0.011 0.000 0.758 73 G HN 0.801 nan 8.290 nan 0.000 0.559 74 N N -0.585 118.100 118.700 -0.025 0.000 2.268 74 N HA 0.532 5.278 4.740 0.009 0.000 0.204 74 N C 0.382 175.856 175.510 -0.060 0.000 1.124 74 N CA 0.151 53.179 53.050 -0.037 0.000 0.838 74 N CB 0.556 39.012 38.487 -0.052 0.000 0.994 74 N HN 0.354 nan 8.380 nan 0.000 0.489 75 A N 0.945 123.731 122.820 -0.056 0.000 2.524 75 A HA 0.389 4.714 4.320 0.009 0.000 0.286 75 A C -0.900 176.662 177.584 -0.036 0.000 1.203 75 A CA -0.580 51.425 52.037 -0.054 0.000 0.736 75 A CB 1.136 20.091 19.000 -0.074 0.000 1.322 75 A HN 0.296 nan 8.150 nan 0.000 0.424 76 D N -0.974 119.406 120.400 -0.033 0.000 2.520 76 D HA 0.195 4.840 4.640 0.009 0.000 0.223 76 D C 0.251 176.538 176.300 -0.022 0.000 1.186 76 D CA 0.826 54.812 54.000 -0.023 0.000 0.821 76 D CB -0.125 40.663 40.800 -0.019 0.000 1.072 76 D HN 0.747 nan 8.370 nan 0.000 0.518 77 V N -0.984 118.915 119.914 -0.027 0.000 3.103 77 V HA 0.712 4.838 4.120 0.009 0.000 0.318 77 V C 0.423 176.506 176.094 -0.019 0.000 1.114 77 V CA -0.641 61.648 62.300 -0.020 0.000 1.020 77 V CB 1.250 33.062 31.823 -0.019 0.000 1.085 77 V HN 0.177 nan 8.190 nan 0.000 0.446 78 S N 0.984 116.682 115.700 -0.004 0.000 2.573 78 S HA 0.135 4.611 4.470 0.009 0.000 0.277 78 S C 0.918 175.520 174.600 0.003 0.000 1.346 78 S CA 0.447 58.653 58.200 0.009 0.000 1.034 78 S CB 0.421 63.641 63.200 0.033 0.000 0.879 78 S HN 1.187 nan 8.310 nan 0.000 0.528 79 I N 2.023 122.592 120.570 -0.002 0.000 2.335 79 I HA -0.111 4.064 4.170 0.009 0.000 0.251 79 I C 1.924 178.019 176.117 -0.037 0.000 1.129 79 I CA 1.459 62.732 61.300 -0.044 0.000 1.402 79 I CB -0.698 37.274 38.000 -0.046 0.000 1.069 79 I HN 0.875 nan 8.210 nan 0.000 0.424 80 Y N 1.147 121.403 120.300 -0.073 0.000 2.128 80 Y HA -0.317 4.239 4.550 0.010 0.000 0.284 80 Y C 2.632 178.487 175.900 -0.075 0.000 1.154 80 Y CA 2.367 60.428 58.100 -0.066 0.000 1.149 80 Y CB -0.223 38.213 38.460 -0.040 0.000 0.976 80 Y HN 0.344 nan 8.280 nan 0.000 0.505 81 E N 0.132 120.420 120.200 0.146 0.000 2.077 81 E HA -0.233 4.122 4.350 0.009 0.000 0.193 81 E C 2.083 178.658 176.600 -0.042 0.000 0.989 81 E CA 1.838 58.276 56.400 0.063 0.000 0.800 81 E CB -0.320 29.405 29.700 0.041 0.000 0.746 81 E HN 0.600 nan 8.360 nan 0.000 0.452 82 I N 0.489 121.008 120.570 -0.086 0.000 2.179 82 I HA -0.298 3.878 4.170 0.009 0.000 0.242 82 I C 2.489 178.476 176.117 -0.217 0.000 1.088 82 I CA 0.843 62.059 61.300 -0.141 0.000 1.357 82 I CB -0.281 37.619 38.000 -0.168 0.000 1.051 82 I HN 0.258 nan 8.210 nan 0.000 0.409 83 M N 0.005 119.423 119.600 -0.304 0.000 2.132 83 M HA -0.194 4.291 4.480 0.009 0.000 0.263 83 M C 2.214 178.327 176.300 -0.312 0.000 1.065 83 M CA 1.594 56.624 55.300 -0.449 0.000 1.122 83 M CB -1.291 30.976 32.600 -0.554 0.000 1.365 83 M HN 0.251 nan 8.290 nan 0.000 0.411 84 E N 0.249 120.291 120.200 -0.263 0.000 2.110 84 E HA -0.213 4.143 4.350 0.009 0.000 0.193 84 E C 2.249 178.799 176.600 -0.083 0.000 0.988 84 E CA 1.125 57.430 56.400 -0.159 0.000 0.804 84 E CB 0.071 29.724 29.700 -0.077 0.000 0.745 84 E HN 0.368 nan 8.360 nan 0.000 0.458 85 R N -0.466 119.986 120.500 -0.079 0.000 2.075 85 R HA -0.093 4.252 4.340 0.009 0.000 0.232 85 R C 1.864 178.149 176.300 -0.025 0.000 1.126 85 R CA 1.725 57.799 56.100 -0.043 0.000 0.963 85 R CB -0.219 30.055 30.300 -0.044 0.000 0.858 85 R HN 0.288 nan 8.270 nan 0.000 0.435 86 C N 0.511 119.779 119.300 -0.054 0.000 2.634 86 C HA 0.416 4.881 4.460 0.009 0.000 0.268 86 C C 1.128 176.192 174.990 0.123 0.000 1.322 86 C CA -0.550 58.479 59.018 0.019 0.000 1.737 86 C CB -0.397 27.297 27.740 -0.078 0.000 1.976 86 C HN 0.529 nan 8.230 nan 0.000 0.547 87 A N 1.288 124.128 122.820 0.035 0.000 2.477 87 A HA 0.490 4.816 4.320 0.009 0.000 0.246 87 A C -0.210 177.451 177.584 0.128 0.000 1.078 87 A CA 0.370 52.469 52.037 0.102 0.000 0.770 87 A CB 0.037 19.058 19.000 0.034 0.000 1.011 87 A HN 0.578 nan 8.150 nan 0.000 0.494 88 L N 3.340 124.680 121.223 0.194 0.000 2.307 88 L HA 0.266 4.611 4.340 0.009 0.000 0.282 88 L C 1.049 177.981 176.870 0.104 0.000 1.051 88 L CA -0.608 54.299 54.840 0.111 0.000 0.804 88 L CB 1.007 43.139 42.059 0.122 0.000 1.197 88 L HN 1.010 nan 8.230 nan 0.000 0.431 89 N N 1.163 119.890 118.700 0.046 0.000 2.327 89 N HA -0.002 4.743 4.740 0.009 0.000 0.257 89 N C 0.586 176.124 175.510 0.047 0.000 1.281 89 N CA -0.711 52.364 53.050 0.042 0.000 0.942 89 N CB 1.048 39.545 38.487 0.017 0.000 1.199 89 N HN 0.713 nan 8.380 nan 0.000 0.532 90 E N -0.116 120.108 120.200 0.040 0.000 2.077 90 E HA -0.302 4.053 4.350 0.009 0.000 0.193 90 E C 1.784 178.392 176.600 0.013 0.000 0.989 90 E CA 1.206 57.629 56.400 0.038 0.000 0.800 90 E CB -0.074 29.645 29.700 0.032 0.000 0.746 90 E HN 0.761 nan 8.360 nan 0.000 0.452 91 E N 0.278 120.477 120.200 -0.001 0.000 2.058 91 E HA -0.257 4.098 4.350 0.009 0.000 0.194 91 E C 1.390 177.972 176.600 -0.030 0.000 0.997 91 E CA 1.763 58.153 56.400 -0.017 0.000 0.801 91 E CB -0.078 29.609 29.700 -0.022 0.000 0.746 91 E HN 0.251 nan 8.360 nan 0.000 0.450 92 D N 0.421 120.801 120.400 -0.034 0.000 2.123 92 D HA -0.133 4.512 4.640 0.009 0.000 0.200 92 D C 1.822 178.090 176.300 -0.053 0.000 0.976 92 D CA 1.026 54.988 54.000 -0.063 0.000 0.831 92 D CB -0.276 40.472 40.800 -0.087 0.000 0.974 92 D HN 0.334 nan 8.370 nan 0.000 0.469 93 E N 0.033 120.226 120.200 -0.011 0.000 2.110 93 E HA -0.137 4.219 4.350 0.009 0.000 0.193 93 E C 2.153 178.687 176.600 -0.109 0.000 0.988 93 E CA 0.556 56.952 56.400 -0.008 0.000 0.804 93 E CB -0.040 29.743 29.700 0.139 0.000 0.745 93 E HN 0.239 nan 8.360 nan 0.000 0.458 94 I N 0.803 121.325 120.570 -0.081 0.000 2.179 94 I HA -0.303 3.873 4.170 0.009 0.000 0.242 94 I C 2.336 178.375 176.117 -0.130 0.000 1.088 94 I CA 1.301 62.529 61.300 -0.121 0.000 1.357 94 I CB -0.138 37.822 38.000 -0.068 0.000 1.051 94 I HN 0.032 nan 8.210 nan 0.000 0.409 95 K N 0.165 120.530 120.400 -0.057 0.000 2.097 95 K HA -0.204 4.122 4.320 0.009 0.000 0.206 95 K C 2.064 178.700 176.600 0.060 0.000 1.049 95 K CA 1.216 57.515 56.287 0.020 0.000 0.933 95 K CB -0.278 32.266 32.500 0.073 0.000 0.717 95 K HN 0.147 nan 8.250 nan 0.000 0.442 96 L N 1.981 123.212 121.223 0.015 0.000 2.046 96 L HA -0.185 4.161 4.340 0.009 0.000 0.208 96 L C 2.277 179.007 176.870 -0.234 0.000 1.077 96 L CA 1.798 56.652 54.840 0.024 0.000 0.747 96 L CB -0.341 41.685 42.059 -0.054 0.000 0.896 96 L HN 0.030 nan 8.230 nan 0.000 0.432 97 K N -0.815 119.219 120.400 -0.611 0.000 2.026 97 K HA -0.235 4.091 4.320 0.009 0.000 0.208 97 K C 2.173 178.523 176.600 -0.416 0.000 1.048 97 K CA 1.542 57.228 56.287 -1.001 0.000 0.929 97 K CB -0.307 31.471 32.500 -1.202 0.000 0.713 97 K HN 0.349 nan 8.250 nan 0.000 0.439 98 E N 0.024 120.067 120.200 -0.262 0.000 2.118 98 E HA -0.234 4.122 4.350 0.009 0.000 0.195 98 E C 1.829 178.341 176.600 -0.147 0.000 0.992 98 E CA 1.345 57.650 56.400 -0.158 0.000 0.804 98 E CB -0.252 29.391 29.700 -0.095 0.000 0.741 98 E HN 0.498 nan 8.360 nan 0.000 0.458 99 Y N 0.489 120.605 120.300 -0.306 0.000 2.200 99 Y HA -0.208 4.355 4.550 0.023 0.000 0.290 99 Y C 2.358 178.042 175.900 -0.359 0.000 1.137 99 Y CA 1.421 59.255 58.100 -0.444 0.000 1.163 99 Y CB -0.048 37.873 38.460 -0.899 0.000 0.988 99 Y HN -0.150 nan 8.280 nan 0.000 0.518 100 V N 0.646 120.434 119.914 -0.210 0.000 2.287 100 V HA -0.334 3.791 4.120 0.009 0.000 0.248 100 V C 2.021 177.991 176.094 -0.206 0.000 1.053 100 V CA 2.429 64.627 62.300 -0.170 0.000 1.027 100 V CB -0.586 31.281 31.823 0.074 0.000 0.646 100 V HN 0.453 nan 8.190 nan 0.000 0.447 101 E N 0.463 120.561 120.200 -0.170 0.000 2.106 101 E HA -0.160 4.195 4.350 0.009 0.000 0.192 101 E C 2.346 178.826 176.600 -0.201 0.000 0.984 101 E CA 1.381 57.694 56.400 -0.144 0.000 0.806 101 E CB -0.238 29.398 29.700 -0.106 0.000 0.750 101 E HN 0.756 nan 8.360 nan 0.000 0.458 102 S N 0.997 116.533 115.700 -0.272 0.000 2.419 102 S HA -0.113 4.362 4.470 0.009 0.000 0.235 102 S C 1.650 176.007 174.600 -0.405 0.000 1.019 102 S CA 0.862 58.877 58.200 -0.308 0.000 0.982 102 S CB -0.039 62.959 63.200 -0.338 0.000 0.789 102 S HN -0.012 nan 8.310 nan 0.000 0.490 103 K N 1.060 121.140 120.400 -0.533 0.000 2.444 103 K HA 0.272 4.598 4.320 0.009 0.000 0.193 103 K C 1.398 177.792 176.600 -0.343 0.000 1.024 103 K CA 0.495 56.368 56.287 -0.689 0.000 1.077 103 K CB -0.754 31.199 32.500 -0.912 0.000 0.833 103 K HN 0.624 nan 8.250 nan 0.000 0.517 104 G N 1.422 110.101 108.800 -0.202 0.000 2.153 104 G HA2 -0.298 3.668 3.960 0.009 0.000 0.252 104 G HA3 -0.298 3.668 3.960 0.009 0.000 0.252 104 G C 0.165 175.041 174.900 -0.040 0.000 0.994 104 G CA 0.478 45.530 45.100 -0.081 0.000 0.698 104 G HN 0.261 nan 8.290 nan 0.000 0.521 105 M N -0.399 119.162 119.600 -0.064 0.000 2.471 105 M HA 0.601 5.086 4.480 0.009 0.000 0.309 105 M C 0.642 176.934 176.300 -0.013 0.000 1.186 105 M CA -0.733 54.548 55.300 -0.031 0.000 1.008 105 M CB 1.423 33.998 32.600 -0.042 0.000 1.551 105 M HN 0.028 nan 8.290 nan 0.000 0.477 106 I N 1.073 121.645 120.570 0.002 0.000 2.365 106 I HA 0.221 4.397 4.170 0.009 0.000 0.291 106 I C -0.941 175.217 176.117 0.067 0.000 1.004 106 I CA -0.197 61.120 61.300 0.029 0.000 1.311 106 I CB 0.733 38.738 38.000 0.008 0.000 1.401 106 I HN 0.445 nan 8.210 nan 0.000 0.491 107 F N 8.590 128.508 119.950 -0.052 0.000 2.411 107 F HA 0.671 5.202 4.527 0.006 0.000 0.352 107 F C -0.255 175.517 175.800 -0.047 0.000 1.123 107 F CA -0.603 57.371 58.000 -0.043 0.000 1.044 107 F CB 0.660 39.634 39.000 -0.043 0.000 1.135 107 F HN 0.289 nan 8.300 nan 0.000 0.461 108 I N 1.878 122.090 120.570 -0.597 0.000 3.239 108 I HA 0.831 5.006 4.170 0.009 0.000 0.314 108 I C -1.018 174.636 176.117 -0.770 0.000 1.126 108 I CA -0.810 60.170 61.300 -0.532 0.000 0.973 108 I CB 2.055 39.899 38.000 -0.261 0.000 1.252 108 I HN 0.521 nan 8.210 nan 0.000 0.463 109 S N 0.070 115.511 115.700 -0.431 0.000 2.596 109 S HA 0.601 5.077 4.470 0.009 0.000 0.270 109 S C -1.109 173.418 174.600 -0.123 0.000 1.155 109 S CA -0.433 57.612 58.200 -0.257 0.000 0.827 109 S CB 2.201 65.338 63.200 -0.105 0.000 1.130 109 S HN 0.767 nan 8.310 nan 0.000 0.467 110 T N 4.690 119.195 114.554 -0.082 0.000 2.743 110 T HA 0.511 4.867 4.350 0.009 0.000 0.292 110 T C -2.721 171.900 174.700 -0.132 0.000 0.972 110 T CA -1.084 60.935 62.100 -0.135 0.000 0.967 110 T CB 1.327 70.053 68.868 -0.237 0.000 0.926 110 T HN 0.418 nan 8.240 nan 0.000 0.459 111 P HA 0.280 nan 4.420 nan 0.000 0.281 111 P C -0.471 176.701 177.300 -0.214 0.000 1.252 111 P CA -0.498 62.593 63.100 -0.015 0.000 0.778 111 P CB 0.704 32.468 31.700 0.108 0.000 0.895 112 F N 1.142 121.024 119.950 -0.113 0.000 2.641 112 F HA 0.148 4.680 4.527 0.008 0.000 0.302 112 F C 1.254 177.040 175.800 -0.025 0.000 1.098 112 F CA 0.301 58.254 58.000 -0.077 0.000 1.318 112 F CB 0.213 39.147 39.000 -0.110 0.000 1.035 112 F HN 0.316 nan 8.300 nan 0.000 0.551 113 S N -1.900 113.868 115.700 0.112 0.000 2.587 113 S HA 0.329 4.805 4.470 0.009 0.000 0.269 113 S C 0.602 175.245 174.600 0.072 0.000 1.154 113 S CA -1.056 57.197 58.200 0.089 0.000 0.824 113 S CB 1.790 65.053 63.200 0.104 0.000 1.118 113 S HN 0.106 nan 8.310 nan 0.000 0.462 114 R N 0.689 121.225 120.500 0.060 0.000 2.094 114 R HA -0.132 4.213 4.340 0.009 0.000 0.239 114 R C 2.215 178.575 176.300 0.099 0.000 1.137 114 R CA 2.184 58.326 56.100 0.070 0.000 0.943 114 R CB -1.131 29.200 30.300 0.053 0.000 0.850 114 R HN 0.854 nan 8.270 nan 0.000 0.433 115 A N 0.584 123.456 122.820 0.086 0.000 1.940 115 A HA -0.108 4.218 4.320 0.009 0.000 0.219 115 A C 2.369 180.014 177.584 0.102 0.000 1.176 115 A CA 1.750 53.839 52.037 0.086 0.000 0.631 115 A CB -0.735 18.308 19.000 0.072 0.000 0.814 115 A HN 0.607 nan 8.150 nan 0.000 0.446 116 A N -0.113 122.774 122.820 0.112 0.000 1.873 116 A HA 0.178 4.504 4.320 0.009 0.000 0.215 116 A C 2.526 180.215 177.584 0.175 0.000 1.186 116 A CA 2.041 54.156 52.037 0.130 0.000 0.616 116 A CB -1.076 17.996 19.000 0.121 0.000 0.823 116 A HN 1.076 nan 8.150 nan 0.000 0.442 117 A N -0.262 122.679 122.820 0.201 0.000 1.908 117 A HA -0.082 4.244 4.320 0.009 0.000 0.218 117 A C 2.167 179.936 177.584 0.309 0.000 1.181 117 A CA 1.610 53.851 52.037 0.339 0.000 0.627 117 A CB -0.617 18.562 19.000 0.299 0.000 0.818 117 A HN 0.481 nan 8.150 nan 0.000 0.445 118 L N -1.286 120.056 121.223 0.199 0.000 2.156 118 L HA -0.118 4.228 4.340 0.009 0.000 0.208 118 L C 2.751 179.622 176.870 0.003 0.000 1.095 118 L CA 1.389 56.260 54.840 0.052 0.000 0.770 118 L CB -0.449 41.656 42.059 0.077 0.000 0.914 118 L HN 0.469 nan 8.230 nan 0.000 0.439 119 R N 0.836 121.375 120.500 0.066 0.000 2.073 119 R HA -0.173 4.172 4.340 0.009 0.000 0.234 119 R C 2.291 178.632 176.300 0.068 0.000 1.134 119 R CA 1.517 57.655 56.100 0.062 0.000 0.952 119 R CB -0.242 30.112 30.300 0.091 0.000 0.850 119 R HN 0.308 nan 8.270 nan 0.000 0.433 120 L N 0.475 121.778 121.223 0.133 0.000 2.093 120 L HA -0.158 4.188 4.340 0.009 0.000 0.208 120 L C 2.853 179.784 176.870 0.102 0.000 1.085 120 L CA 1.314 56.255 54.840 0.167 0.000 0.755 120 L CB -0.515 41.718 42.059 0.290 0.000 0.904 120 L HN 0.393 nan 8.230 nan 0.000 0.435 121 Q N 0.342 120.121 119.800 -0.036 0.000 2.135 121 Q HA -0.218 4.127 4.340 0.009 0.000 0.204 121 Q C 2.346 178.251 176.000 -0.158 0.000 0.981 121 Q CA 1.466 57.098 55.803 -0.286 0.000 0.856 121 Q CB 0.106 28.242 28.738 -1.004 0.000 0.902 121 Q HN 0.441 nan 8.270 nan 0.000 0.425 122 R N -0.547 119.890 120.500 -0.106 0.000 2.115 122 R HA -0.054 4.292 4.340 0.009 0.000 0.230 122 R C 2.168 178.448 176.300 -0.034 0.000 1.111 122 R CA 1.391 57.455 56.100 -0.061 0.000 0.976 122 R CB -0.096 30.181 30.300 -0.038 0.000 0.870 122 R HN 0.344 nan 8.270 nan 0.000 0.445 123 M N -0.013 119.579 119.600 -0.014 0.000 2.492 123 M HA -0.045 4.441 4.480 0.009 0.000 0.262 123 M C -0.097 176.199 176.300 -0.007 0.000 1.090 123 M CA 0.636 55.928 55.300 -0.012 0.000 1.110 123 M CB 0.126 32.729 32.600 0.004 0.000 1.407 123 M HN -0.025 nan 8.290 nan 0.000 0.470 124 D N 1.726 122.128 120.400 0.003 0.000 2.737 124 D HA -0.132 4.514 4.640 0.009 0.000 0.243 124 D C -0.435 175.880 176.300 0.024 0.000 1.109 124 D CA 0.245 54.254 54.000 0.015 0.000 0.702 124 D CB -0.996 39.806 40.800 0.003 0.000 1.068 124 D HN 0.553 nan 8.370 nan 0.000 0.432 125 I N -2.623 117.950 120.570 0.004 0.000 2.779 125 I HA 0.415 4.590 4.170 0.009 0.000 0.285 125 I C -0.950 175.135 176.117 -0.054 0.000 1.134 125 I CA -1.353 59.928 61.300 -0.032 0.000 1.398 125 I CB 0.761 38.689 38.000 -0.120 0.000 1.404 125 I HN -0.169 nan 8.210 nan 0.000 0.587 126 P HA 0.141 nan 4.420 nan 0.000 0.231 126 P C 0.106 177.428 177.300 0.037 0.000 1.168 126 P CA 0.716 63.830 63.100 0.024 0.000 0.779 126 P CB 0.354 32.075 31.700 0.035 0.000 0.844 127 A N -1.253 121.536 122.820 -0.052 0.000 2.612 127 A HA 0.628 4.954 4.320 0.009 0.000 0.293 127 A C -1.916 175.572 177.584 -0.160 0.000 1.075 127 A CA -0.558 51.494 52.037 0.025 0.000 0.680 127 A CB 0.545 19.600 19.000 0.093 0.000 1.279 127 A HN -0.119 nan 8.150 nan 0.000 0.411 128 Y N 0.560 120.885 120.300 0.041 0.000 2.393 128 Y HA 0.621 5.178 4.550 0.012 0.000 0.341 128 Y C 0.321 176.216 175.900 -0.009 0.000 0.988 128 Y CA -0.514 57.599 58.100 0.023 0.000 1.078 128 Y CB 2.122 40.603 38.460 0.036 0.000 1.203 128 Y HN 0.691 nan 8.280 nan 0.000 0.453 129 K N 3.221 123.662 120.400 0.067 0.000 2.156 129 K HA 0.627 4.952 4.320 0.009 0.000 0.271 129 K C -1.490 175.098 176.600 -0.020 0.000 0.995 129 K CA -0.081 56.218 56.287 0.019 0.000 0.890 129 K CB 0.524 33.008 32.500 -0.028 0.000 1.073 129 K HN 0.678 nan 8.250 nan 0.000 0.454 130 I N 3.666 124.212 120.570 -0.040 0.000 2.389 130 I HA 0.361 4.537 4.170 0.009 0.000 0.288 130 I C 0.601 176.649 176.117 -0.115 0.000 0.999 130 I CA -1.003 60.231 61.300 -0.111 0.000 1.129 130 I CB 2.018 39.965 38.000 -0.088 0.000 1.288 130 I HN 0.782 nan 8.210 nan 0.000 0.444 131 G N 3.001 111.673 108.800 -0.213 0.000 2.572 131 G HA2 0.180 4.145 3.960 0.009 0.000 0.261 131 G HA3 0.180 4.145 3.960 0.009 0.000 0.261 131 G C 0.733 175.612 174.900 -0.035 0.000 1.197 131 G CA -0.372 44.662 45.100 -0.111 0.000 0.870 131 G HN 0.638 nan 8.290 nan 0.000 0.548 132 S N 0.578 116.309 115.700 0.051 0.000 2.400 132 S HA -0.144 4.332 4.470 0.009 0.000 0.232 132 S C 2.573 177.192 174.600 0.031 0.000 1.025 132 S CA 1.460 59.691 58.200 0.051 0.000 0.993 132 S CB -0.400 62.852 63.200 0.088 0.000 0.808 132 S HN 0.848 nan 8.310 nan 0.000 0.478 133 G N 1.017 109.852 108.800 0.058 0.000 2.448 133 G HA2 -0.168 3.798 3.960 0.009 0.000 0.219 133 G HA3 -0.168 3.798 3.960 0.009 0.000 0.219 133 G C 1.122 176.015 174.900 -0.012 0.000 1.127 133 G CA 0.719 45.851 45.100 0.054 0.000 0.766 133 G HN 0.448 nan 8.290 nan 0.000 0.552 134 E N -0.979 119.184 120.200 -0.062 0.000 2.474 134 E HA 0.137 4.493 4.350 0.009 0.000 0.195 134 E C 1.819 178.334 176.600 -0.141 0.000 1.039 134 E CA -0.302 56.028 56.400 -0.117 0.000 0.881 134 E CB -0.339 29.264 29.700 -0.161 0.000 0.970 134 E HN 0.298 nan 8.360 nan 0.000 0.486 135 C N 1.769 121.007 119.300 -0.104 0.000 2.411 135 C HA -0.132 4.333 4.460 0.009 0.000 0.279 135 C C 1.747 176.633 174.990 -0.174 0.000 1.288 135 C CA 1.703 60.666 59.018 -0.091 0.000 1.764 135 C CB -1.113 26.608 27.740 -0.031 0.000 1.974 135 C HN 0.635 nan 8.230 nan 0.000 0.498 136 N N -0.801 117.724 118.700 -0.291 0.000 2.203 136 N HA -0.006 4.740 4.740 0.009 0.000 0.207 136 N C 0.268 175.208 175.510 -0.950 0.000 1.130 136 N CA -0.153 52.492 53.050 -0.676 0.000 0.861 136 N CB -0.626 37.648 38.487 -0.355 0.000 1.005 136 N HN 0.570 nan 8.380 nan 0.000 0.507 137 N N 0.736 119.128 118.700 -0.513 0.000 2.971 137 N HA -0.003 4.743 4.740 0.009 0.000 0.294 137 N C 0.135 175.468 175.510 -0.295 0.000 1.210 137 N CA -0.401 52.442 53.050 -0.345 0.000 1.157 137 N CB 0.091 38.472 38.487 -0.177 0.000 1.450 137 N HN 0.190 nan 8.380 nan 0.000 0.527 138 Y N 1.106 121.376 120.300 -0.049 0.000 2.165 138 Y HA -0.116 4.439 4.550 0.009 0.000 0.286 138 Y C -0.663 175.192 175.900 -0.076 0.000 1.155 138 Y CA 0.742 58.803 58.100 -0.065 0.000 1.164 138 Y CB -1.670 36.758 38.460 -0.053 0.000 0.978 138 Y HN 0.509 nan 8.280 nan 0.000 0.513 139 P HA -0.180 nan 4.420 nan 0.000 0.215 139 P C 1.885 179.156 177.300 -0.048 0.000 1.153 139 P CA 1.236 64.338 63.100 0.003 0.000 0.853 139 P CB -0.046 31.655 31.700 0.002 0.000 0.788 140 L N -0.915 120.268 121.223 -0.067 0.000 2.056 140 L HA -0.082 4.264 4.340 0.009 0.000 0.207 140 L C 2.185 178.962 176.870 -0.156 0.000 1.078 140 L CA 1.602 56.380 54.840 -0.103 0.000 0.749 140 L CB -1.127 40.877 42.059 -0.092 0.000 0.901 140 L HN -0.142 nan 8.230 nan 0.000 0.433 141 I N -0.563 119.932 120.570 -0.126 0.000 2.163 141 I HA -0.351 3.824 4.170 0.009 0.000 0.243 141 I C 2.442 178.448 176.117 -0.184 0.000 1.085 141 I CA 1.432 62.645 61.300 -0.144 0.000 1.347 141 I CB -0.406 37.554 38.000 -0.066 0.000 1.044 141 I HN 0.237 nan 8.210 nan 0.000 0.408 142 K N 0.295 120.617 120.400 -0.131 0.000 2.044 142 K HA -0.249 4.077 4.320 0.009 0.000 0.210 142 K C 2.103 178.551 176.600 -0.253 0.000 1.049 142 K CA 1.585 57.779 56.287 -0.154 0.000 0.927 142 K CB -0.387 32.057 32.500 -0.094 0.000 0.713 142 K HN 0.151 nan 8.250 nan 0.000 0.443 143 L N 0.891 121.944 121.223 -0.282 0.000 1.994 143 L HA -0.170 4.175 4.340 0.009 0.000 0.208 143 L C 2.065 178.358 176.870 -0.961 0.000 1.071 143 L CA 1.524 56.110 54.840 -0.424 0.000 0.745 143 L CB -0.428 41.473 42.059 -0.264 0.000 0.892 143 L HN -0.086 nan 8.230 nan 0.000 0.431 144 V N 0.244 119.629 119.914 -0.882 0.000 2.332 144 V HA -0.302 3.823 4.120 0.009 0.000 0.248 144 V C 2.787 178.317 176.094 -0.939 0.000 1.055 144 V CA 1.705 63.294 62.300 -1.186 0.000 1.038 144 V CB -1.387 30.063 31.823 -0.620 0.000 0.651 144 V HN 0.628 nan 8.190 nan 0.000 0.450 145 A N 0.584 123.080 122.820 -0.540 0.000 2.015 145 A HA -0.167 4.158 4.320 0.009 0.000 0.219 145 A C 2.470 179.884 177.584 -0.285 0.000 1.163 145 A CA 1.806 53.643 52.037 -0.332 0.000 0.646 145 A CB -0.658 18.203 19.000 -0.232 0.000 0.806 145 A HN 0.701 nan 8.150 nan 0.000 0.448 146 S N -0.675 114.810 115.700 -0.359 0.000 2.500 146 S HA -0.085 4.390 4.470 0.009 0.000 0.239 146 S C 1.556 176.155 174.600 -0.002 0.000 0.989 146 S CA 0.980 59.071 58.200 -0.180 0.000 0.951 146 S CB -0.974 62.136 63.200 -0.149 0.000 0.759 146 S HN 0.578 nan 8.310 nan 0.000 0.523 147 F N 1.730 121.599 119.950 -0.135 0.000 2.558 147 F HA 0.247 4.780 4.527 0.009 0.000 0.298 147 F C 2.171 177.952 175.800 -0.033 0.000 1.119 147 F CA -0.030 57.910 58.000 -0.099 0.000 1.451 147 F CB -0.389 38.497 39.000 -0.189 0.000 1.091 147 F HN 0.479 nan 8.300 nan 0.000 0.563 148 G N 0.793 109.658 108.800 0.109 0.000 2.136 148 G HA2 -0.228 3.738 3.960 0.009 0.000 0.242 148 G HA3 -0.228 3.738 3.960 0.009 0.000 0.242 148 G C -0.009 174.946 174.900 0.091 0.000 0.989 148 G CA -0.314 44.831 45.100 0.074 0.000 0.682 148 G HN 0.140 nan 8.290 nan 0.000 0.522 149 K N 0.169 120.650 120.400 0.136 0.000 2.221 149 K HA 0.583 4.908 4.320 0.009 0.000 0.243 149 K C -2.500 174.152 176.600 0.086 0.000 0.968 149 K CA -2.165 54.221 56.287 0.166 0.000 0.846 149 K CB 1.517 34.227 32.500 0.350 0.000 1.141 149 K HN -0.020 nan 8.250 nan 0.000 0.434 150 P HA 0.188 nan 4.420 nan 0.000 0.269 150 P C -0.404 176.871 177.300 -0.041 0.000 1.217 150 P CA 0.093 63.082 63.100 -0.185 0.000 0.783 150 P CB 0.451 31.901 31.700 -0.417 0.000 0.898 151 I N 2.036 122.552 120.570 -0.090 0.000 2.545 151 I HA 0.377 4.553 4.170 0.009 0.000 0.292 151 I C -0.185 175.976 176.117 0.073 0.000 1.040 151 I CA -0.698 60.622 61.300 0.033 0.000 1.068 151 I CB 1.657 39.657 38.000 0.000 0.000 1.251 151 I HN 0.101 nan 8.210 nan 0.000 0.424 152 I N 6.791 127.428 120.570 0.113 0.000 2.354 152 I HA 0.285 4.460 4.170 0.009 0.000 0.286 152 I C -0.872 175.299 176.117 0.089 0.000 1.007 152 I CA -0.609 60.773 61.300 0.138 0.000 1.167 152 I CB 1.593 39.676 38.000 0.139 0.000 1.320 152 I HN 0.283 nan 8.210 nan 0.000 0.458 153 L N 6.553 127.833 121.223 0.096 0.000 2.280 153 L HA 0.457 4.803 4.340 0.009 0.000 0.287 153 L C 0.118 177.022 176.870 0.056 0.000 1.023 153 L CA 0.287 55.157 54.840 0.050 0.000 0.819 153 L CB 1.535 43.610 42.059 0.027 0.000 1.212 153 L HN 0.518 nan 8.230 nan 0.000 0.420 154 S N 1.973 117.698 115.700 0.042 0.000 2.580 154 S HA 0.416 4.892 4.470 0.009 0.000 0.274 154 S C 0.862 175.494 174.600 0.054 0.000 1.329 154 S CA 0.236 58.472 58.200 0.060 0.000 1.036 154 S CB 0.568 63.811 63.200 0.071 0.000 0.919 154 S HN 0.821 nan 8.310 nan 0.000 0.515 155 T N 1.050 115.650 114.554 0.077 0.000 3.231 155 T HA 0.384 4.740 4.350 0.009 0.000 0.292 155 T C 0.736 175.493 174.700 0.094 0.000 1.001 155 T CA -0.052 62.099 62.100 0.084 0.000 0.920 155 T CB -0.175 68.762 68.868 0.116 0.000 1.140 155 T HN 0.651 nan 8.240 nan 0.000 0.525 156 G N 1.477 110.320 108.800 0.071 0.000 2.559 156 G HA2 0.398 4.364 3.960 0.009 0.000 0.235 156 G HA3 0.398 4.364 3.960 0.009 0.000 0.235 156 G C 0.665 175.601 174.900 0.060 0.000 1.266 156 G CA -0.296 44.837 45.100 0.055 0.000 0.847 156 G HN 0.567 nan 8.290 nan 0.000 0.583 157 M N -0.671 118.964 119.600 0.057 0.000 2.907 157 M HA -0.177 4.308 4.480 0.009 0.000 0.186 157 M C -0.072 176.262 176.300 0.058 0.000 0.631 157 M CA 0.924 56.256 55.300 0.053 0.000 0.700 157 M CB -1.666 30.962 32.600 0.046 0.000 2.523 157 M HN 0.572 nan 8.290 nan 0.000 0.323 158 N N 0.589 119.333 118.700 0.074 0.000 2.225 158 N HA 0.512 5.258 4.740 0.009 0.000 0.298 158 N C -0.391 175.181 175.510 0.103 0.000 1.076 158 N CA -0.102 52.996 53.050 0.080 0.000 0.792 158 N CB 1.984 40.516 38.487 0.075 0.000 1.498 158 N HN 0.243 nan 8.380 nan 0.000 0.474 159 S N 1.137 116.898 115.700 0.101 0.000 2.614 159 S HA 0.264 4.740 4.470 0.009 0.000 0.265 159 S C 1.829 176.516 174.600 0.144 0.000 1.303 159 S CA -0.656 57.609 58.200 0.109 0.000 1.000 159 S CB 0.786 64.039 63.200 0.089 0.000 0.935 159 S HN 0.396 nan 8.310 nan 0.000 0.551 160 I N 1.197 121.859 120.570 0.154 0.000 2.145 160 I HA -0.229 3.947 4.170 0.009 0.000 0.244 160 I C 2.688 178.934 176.117 0.216 0.000 1.075 160 I CA 2.169 63.600 61.300 0.219 0.000 1.332 160 I CB -1.588 36.485 38.000 0.121 0.000 1.033 160 I HN 0.983 nan 8.210 nan 0.000 0.410 161 E N 0.930 121.207 120.200 0.129 0.000 2.070 161 E HA -0.269 4.086 4.350 0.009 0.000 0.197 161 E C 2.326 179.002 176.600 0.127 0.000 1.004 161 E CA 2.240 58.703 56.400 0.105 0.000 0.805 161 E CB 0.019 29.760 29.700 0.068 0.000 0.744 161 E HN 0.508 nan 8.360 nan 0.000 0.451 162 S N -0.156 115.629 115.700 0.142 0.000 2.414 162 S HA -0.058 4.418 4.470 0.009 0.000 0.227 162 S C 2.028 176.748 174.600 0.200 0.000 1.022 162 S CA 0.662 58.969 58.200 0.179 0.000 0.958 162 S CB -0.351 62.953 63.200 0.174 0.000 0.797 162 S HN 0.362 nan 8.310 nan 0.000 0.493 163 I N 1.646 122.320 120.570 0.173 0.000 2.394 163 I HA -0.109 4.066 4.170 0.009 0.000 0.251 163 I C 2.693 178.848 176.117 0.063 0.000 1.136 163 I CA 1.296 62.654 61.300 0.097 0.000 1.425 163 I CB -0.299 37.745 38.000 0.074 0.000 1.079 163 I HN 0.362 nan 8.210 nan 0.000 0.425 164 K N 1.613 122.162 120.400 0.248 0.000 2.113 164 K HA -0.231 4.095 4.320 0.009 0.000 0.208 164 K C 2.022 178.651 176.600 0.048 0.000 1.047 164 K CA 1.552 58.002 56.287 0.273 0.000 0.928 164 K CB 0.053 32.702 32.500 0.248 0.000 0.716 164 K HN 0.266 nan 8.250 nan 0.000 0.446 165 K N -0.105 120.273 120.400 -0.036 0.000 2.097 165 K HA -0.054 4.271 4.320 0.009 0.000 0.205 165 K C 2.245 178.724 176.600 -0.202 0.000 1.050 165 K CA 1.466 57.613 56.287 -0.234 0.000 0.938 165 K CB -0.022 32.119 32.500 -0.598 0.000 0.718 165 K HN 0.063 nan 8.250 nan 0.000 0.442 166 S N 0.979 116.669 115.700 -0.017 0.000 2.368 166 S HA -0.093 4.382 4.470 0.009 0.000 0.224 166 S C 2.169 176.662 174.600 -0.178 0.000 1.029 166 S CA 1.012 59.216 58.200 0.007 0.000 0.988 166 S CB -0.175 63.057 63.200 0.054 0.000 0.838 166 S HN 0.030 nan 8.310 nan 0.000 0.462 167 V N 2.173 121.928 119.914 -0.265 0.000 2.407 167 V HA -0.145 3.981 4.120 0.009 0.000 0.248 167 V C 2.650 178.576 176.094 -0.280 0.000 1.055 167 V CA 1.582 63.620 62.300 -0.437 0.000 1.049 167 V CB -0.570 30.966 31.823 -0.478 0.000 0.662 167 V HN 0.446 nan 8.190 nan 0.000 0.455 168 E N 0.320 120.430 120.200 -0.150 0.000 2.085 168 E HA -0.236 4.120 4.350 0.009 0.000 0.194 168 E C 2.137 178.658 176.600 -0.131 0.000 0.994 168 E CA 1.790 58.124 56.400 -0.110 0.000 0.801 168 E CB -0.183 29.461 29.700 -0.093 0.000 0.743 168 E HN 0.623 nan 8.360 nan 0.000 0.453 169 I N 0.449 120.930 120.570 -0.149 0.000 2.252 169 I HA -0.274 3.902 4.170 0.009 0.000 0.245 169 I C 2.522 178.546 176.117 -0.154 0.000 1.102 169 I CA 0.779 61.999 61.300 -0.134 0.000 1.385 169 I CB -0.196 37.736 38.000 -0.112 0.000 1.064 169 I HN 0.084 nan 8.210 nan 0.000 0.414 170 I N 0.290 120.732 120.570 -0.213 0.000 2.179 170 I HA -0.287 3.889 4.170 0.009 0.000 0.242 170 I C 2.704 178.710 176.117 -0.184 0.000 1.088 170 I CA 1.434 62.589 61.300 -0.242 0.000 1.357 170 I CB -0.401 37.357 38.000 -0.403 0.000 1.051 170 I HN 0.129 nan 8.210 nan 0.000 0.409 171 R N 0.293 120.681 120.500 -0.187 0.000 2.096 171 R HA -0.213 4.133 4.340 0.009 0.000 0.235 171 R C 2.239 178.506 176.300 -0.056 0.000 1.127 171 R CA 1.468 57.517 56.100 -0.085 0.000 0.968 171 R CB -0.302 29.968 30.300 -0.049 0.000 0.861 171 R HN 0.255 nan 8.270 nan 0.000 0.440 172 E N 1.004 121.161 120.200 -0.071 0.000 2.110 172 E HA -0.132 4.223 4.350 0.009 0.000 0.193 172 E C 1.690 178.258 176.600 -0.053 0.000 0.988 172 E CA 1.549 57.916 56.400 -0.055 0.000 0.804 172 E CB -0.097 29.566 29.700 -0.062 0.000 0.745 172 E HN 0.328 nan 8.360 nan 0.000 0.458 173 A N -0.389 122.389 122.820 -0.071 0.000 2.014 173 A HA 0.196 4.522 4.320 0.009 0.000 0.218 173 A C 1.864 179.422 177.584 -0.043 0.000 1.163 173 A CA 1.224 53.221 52.037 -0.066 0.000 0.652 173 A CB -0.751 18.190 19.000 -0.098 0.000 0.808 173 A HN 0.601 nan 8.150 nan 0.000 0.449 174 G N -1.178 107.600 108.800 -0.036 0.000 2.149 174 G HA2 -0.035 3.931 3.960 0.009 0.000 0.235 174 G HA3 -0.035 3.931 3.960 0.009 0.000 0.235 174 G C 0.209 175.104 174.900 -0.009 0.000 1.018 174 G CA 0.530 45.623 45.100 -0.012 0.000 0.728 174 G HN 1.799 nan 8.290 nan 0.000 0.508 175 V N -2.358 117.541 119.914 -0.025 0.000 2.630 175 V HA 0.955 5.081 4.120 0.009 0.000 0.305 175 V C -1.664 174.414 176.094 -0.027 0.000 1.046 175 V CA -2.389 59.889 62.300 -0.037 0.000 0.934 175 V CB 1.901 33.690 31.823 -0.057 0.000 1.003 175 V HN 0.146 nan 8.190 nan 0.000 0.451 176 P HA 0.405 nan 4.420 nan 0.000 0.274 176 P C -1.538 175.569 177.300 -0.321 0.000 1.237 176 P CA 0.222 63.214 63.100 -0.181 0.000 0.793 176 P CB 0.510 32.015 31.700 -0.326 0.000 0.977 177 Y N -1.418 118.669 120.300 -0.355 0.000 2.609 177 Y HA 0.777 5.333 4.550 0.009 0.000 0.336 177 Y C -1.726 174.213 175.900 0.066 0.000 1.129 177 Y CA -1.730 56.221 58.100 -0.249 0.000 1.040 177 Y CB 0.646 39.023 38.460 -0.140 0.000 1.310 177 Y HN 0.598 nan 8.280 nan 0.000 0.460 178 A N 2.722 125.627 122.820 0.141 0.000 2.354 178 A HA 0.866 5.191 4.320 0.009 0.000 0.321 178 A C -1.764 175.918 177.584 0.162 0.000 1.125 178 A CA -1.052 51.064 52.037 0.132 0.000 0.799 178 A CB 1.370 20.531 19.000 0.268 0.000 1.293 178 A HN 0.812 nan 8.150 nan 0.000 0.452 179 L N 1.765 123.053 121.223 0.108 0.000 2.349 179 L HA 0.440 4.786 4.340 0.009 0.000 0.278 179 L C -1.083 175.858 176.870 0.119 0.000 0.996 179 L CA -0.278 54.637 54.840 0.124 0.000 0.825 179 L CB 1.500 43.624 42.059 0.110 0.000 1.243 179 L HN 0.567 nan 8.230 nan 0.000 0.412 180 L N 3.190 124.483 121.223 0.117 0.000 2.282 180 L HA 0.411 4.756 4.340 0.009 0.000 0.288 180 L C 0.322 177.289 176.870 0.161 0.000 1.033 180 L CA -0.577 54.337 54.840 0.123 0.000 0.807 180 L CB 1.165 43.278 42.059 0.090 0.000 1.209 180 L HN 0.589 nan 8.230 nan 0.000 0.423 181 H N 3.031 122.144 119.070 0.071 0.000 2.790 181 H HA 0.243 4.804 4.556 0.009 0.000 0.358 181 H C -0.972 174.398 175.328 0.070 0.000 1.103 181 H CA -0.062 56.030 56.048 0.073 0.000 1.426 181 H CB 1.487 31.292 29.762 0.071 0.000 1.424 181 H HN 0.691 nan 8.280 nan 0.000 0.599 182 C N 3.538 122.591 119.300 -0.412 0.000 3.284 182 C HA 0.376 4.841 4.460 0.009 0.000 0.338 182 C C -1.166 173.673 174.990 -0.252 0.000 1.237 182 C CA -0.304 58.568 59.018 -0.244 0.000 1.276 182 C CB 1.375 29.113 27.740 -0.004 0.000 1.601 182 C HN 0.925 nan 8.230 nan 0.000 0.494 183 T N 4.121 118.597 114.554 -0.130 0.000 2.881 183 T HA 0.363 4.718 4.350 0.009 0.000 0.291 183 T C -0.661 173.982 174.700 -0.095 0.000 0.990 183 T CA -0.276 61.770 62.100 -0.091 0.000 0.976 183 T CB 0.828 69.643 68.868 -0.089 0.000 0.970 183 T HN 0.657 nan 8.240 nan 0.000 0.438 184 N N 3.017 121.636 118.700 -0.134 0.000 3.229 184 N HA 0.447 5.193 4.740 0.009 0.000 0.275 184 N C -0.894 174.388 175.510 -0.380 0.000 1.225 184 N CA -0.131 52.728 53.050 -0.318 0.000 1.119 184 N CB 0.025 38.487 38.487 -0.043 0.000 1.392 184 N HN 0.531 nan 8.380 nan 0.000 0.520 185 I N 0.893 121.136 120.570 -0.546 0.000 2.498 185 I HA 0.301 4.476 4.170 0.009 0.000 0.290 185 I C -1.042 174.754 176.117 -0.536 0.000 1.032 185 I CA -0.948 60.151 61.300 -0.335 0.000 1.073 185 I CB 1.393 39.307 38.000 -0.143 0.000 1.251 185 I HN 0.154 nan 8.210 nan 0.000 0.426 186 Y N 6.265 126.508 120.300 -0.095 0.000 2.712 186 Y HA 0.438 4.993 4.550 0.009 0.000 0.328 186 Y C -2.194 173.665 175.900 -0.068 0.000 0.995 186 Y CA -2.314 55.725 58.100 -0.102 0.000 1.283 186 Y CB 0.331 38.694 38.460 -0.161 0.000 1.092 186 Y HN 0.349 nan 8.280 nan 0.000 0.519 187 P HA 0.352 nan 4.420 nan 0.000 0.283 187 P C -0.555 176.703 177.300 -0.070 0.000 1.271 187 P CA -0.634 62.454 63.100 -0.020 0.000 0.841 187 P CB 1.518 33.206 31.700 -0.020 0.000 1.122 188 T N 2.488 116.995 114.554 -0.078 0.000 2.767 188 T HA 0.390 4.745 4.350 0.009 0.000 0.288 188 T C -2.280 172.371 174.700 -0.081 0.000 0.963 188 T CA -1.062 60.992 62.100 -0.077 0.000 1.019 188 T CB 0.335 69.172 68.868 -0.052 0.000 0.923 188 T HN 0.332 nan 8.240 nan 0.000 0.468 189 P HA 0.139 nan 4.420 nan 0.000 0.271 189 P C 0.287 177.578 177.300 -0.015 0.000 1.218 189 P CA -0.392 62.644 63.100 -0.107 0.000 0.780 189 P CB 0.480 32.151 31.700 -0.049 0.000 0.901 190 Y N 1.226 121.546 120.300 0.034 0.000 2.151 190 Y HA -0.252 4.303 4.550 0.009 0.000 0.284 190 Y C 2.277 178.196 175.900 0.032 0.000 1.166 190 Y CA 1.880 60.004 58.100 0.039 0.000 1.163 190 Y CB -1.424 37.059 38.460 0.039 0.000 0.974 190 Y HN 0.505 nan 8.280 nan 0.000 0.511 191 E N -0.550 119.759 120.200 0.182 0.000 2.333 191 E HA -0.182 4.174 4.350 0.009 0.000 0.198 191 E C 0.600 177.252 176.600 0.086 0.000 1.007 191 E CA 1.486 57.954 56.400 0.112 0.000 0.845 191 E CB -0.266 29.483 29.700 0.081 0.000 0.766 191 E HN 0.403 nan 8.360 nan 0.000 0.507 192 D N 0.578 121.024 120.400 0.077 0.000 2.349 192 D HA 0.034 4.680 4.640 0.009 0.000 0.214 192 D C 1.756 178.101 176.300 0.075 0.000 1.063 192 D CA 0.110 54.146 54.000 0.060 0.000 0.847 192 D CB 0.740 41.556 40.800 0.028 0.000 0.933 192 D HN 0.100 nan 8.370 nan 0.000 0.513 193 V N 0.719 120.694 119.914 0.100 0.000 2.427 193 V HA -0.152 3.974 4.120 0.009 0.000 0.248 193 V C 0.642 176.857 176.094 0.202 0.000 1.051 193 V CA 0.638 63.004 62.300 0.111 0.000 1.048 193 V CB -0.603 31.299 31.823 0.131 0.000 0.666 193 V HN 0.285 nan 8.190 nan 0.000 0.456 194 R N -0.745 119.861 120.500 0.177 0.000 3.059 194 R HA -0.215 4.131 4.340 0.009 0.000 0.251 194 R C 0.837 177.254 176.300 0.195 0.000 0.886 194 R CA 0.110 56.315 56.100 0.175 0.000 0.634 194 R CB -1.938 28.470 30.300 0.180 0.000 1.282 194 R HN 0.402 nan 8.270 nan 0.000 0.487 195 L N -0.630 120.678 121.223 0.142 0.000 2.189 195 L HA -0.185 4.160 4.340 0.009 0.000 0.214 195 L C 2.628 179.503 176.870 0.008 0.000 1.097 195 L CA 1.714 56.622 54.840 0.113 0.000 0.764 195 L CB -0.333 41.777 42.059 0.085 0.000 0.900 195 L HN 0.754 nan 8.230 nan 0.000 0.436 196 G N -0.283 108.510 108.800 -0.012 0.000 2.479 196 G HA2 -0.203 3.763 3.960 0.009 0.000 0.220 196 G HA3 -0.203 3.763 3.960 0.009 0.000 0.220 196 G C 1.563 176.388 174.900 -0.124 0.000 1.115 196 G CA 0.676 45.748 45.100 -0.047 0.000 0.757 196 G HN 0.507 nan 8.290 nan 0.000 0.560 197 G N 0.787 109.424 108.800 -0.272 0.000 2.450 197 G HA2 -0.226 3.739 3.960 0.009 0.000 0.220 197 G HA3 -0.226 3.739 3.960 0.009 0.000 0.220 197 G C 1.810 176.457 174.900 -0.421 0.000 1.130 197 G CA 0.956 45.739 45.100 -0.529 0.000 0.760 197 G HN 0.465 nan 8.290 nan 0.000 0.557 198 M N 0.525 119.950 119.600 -0.291 0.000 2.117 198 M HA -0.048 4.437 4.480 0.009 0.000 0.262 198 M C 2.400 178.682 176.300 -0.030 0.000 1.065 198 M CA 1.016 56.270 55.300 -0.076 0.000 1.114 198 M CB -0.348 32.259 32.600 0.011 0.000 1.361 198 M HN 0.114 nan 8.290 nan 0.000 0.408 199 N N 0.745 119.419 118.700 -0.042 0.000 2.120 199 N HA -0.154 4.591 4.740 0.009 0.000 0.188 199 N C 1.205 176.700 175.510 -0.025 0.000 1.024 199 N CA 1.428 54.462 53.050 -0.027 0.000 0.852 199 N CB -0.562 37.907 38.487 -0.030 0.000 1.003 199 N HN 0.324 nan 8.380 nan 0.000 0.424 200 D N 0.931 121.307 120.400 -0.040 0.000 2.123 200 D HA -0.082 4.564 4.640 0.009 0.000 0.196 200 D C 2.210 178.520 176.300 0.016 0.000 0.992 200 D CA 0.538 54.522 54.000 -0.026 0.000 0.833 200 D CB -0.335 40.445 40.800 -0.033 0.000 0.954 200 D HN 0.240 nan 8.370 nan 0.000 0.455 201 L N 0.875 122.137 121.223 0.065 0.000 2.056 201 L HA -0.148 4.198 4.340 0.009 0.000 0.207 201 L C 2.579 179.580 176.870 0.219 0.000 1.078 201 L CA 1.334 56.306 54.840 0.221 0.000 0.749 201 L CB -0.511 41.682 42.059 0.224 0.000 0.901 201 L HN 0.070 nan 8.230 nan 0.000 0.433 202 S N -0.741 115.023 115.700 0.107 0.000 2.402 202 S HA -0.193 4.282 4.470 0.009 0.000 0.229 202 S C 1.734 176.349 174.600 0.026 0.000 1.021 202 S CA 1.056 59.301 58.200 0.075 0.000 0.974 202 S CB -0.350 62.863 63.200 0.022 0.000 0.800 202 S HN 0.442 nan 8.310 nan 0.000 0.484 203 E N 1.635 121.826 120.200 -0.015 0.000 2.077 203 E HA -0.015 4.341 4.350 0.009 0.000 0.193 203 E C 2.365 178.889 176.600 -0.127 0.000 0.989 203 E CA 1.080 57.445 56.400 -0.060 0.000 0.800 203 E CB -0.352 29.312 29.700 -0.060 0.000 0.746 203 E HN 0.726 nan 8.360 nan 0.000 0.452 204 A N 0.285 122.973 122.820 -0.221 0.000 2.016 204 A HA -0.019 4.306 4.320 0.009 0.000 0.217 204 A C 0.631 177.753 177.584 -0.771 0.000 1.162 204 A CA 0.692 52.391 52.037 -0.565 0.000 0.662 204 A CB 0.054 18.564 19.000 -0.816 0.000 0.812 204 A HN 0.168 nan 8.150 nan 0.000 0.450 205 F N -1.313 118.671 119.950 0.057 0.000 2.660 205 F HA 0.352 4.885 4.527 0.010 0.000 0.352 205 F C -2.165 173.674 175.800 0.064 0.000 1.257 205 F CA -1.768 56.292 58.000 0.099 0.000 1.200 205 F CB 1.472 40.580 39.000 0.180 0.000 1.473 205 F HN -0.005 nan 8.300 nan 0.000 0.561 206 P HA -0.146 nan 4.420 nan 0.000 0.225 206 P C 0.957 178.300 177.300 0.071 0.000 1.148 206 P CA 1.239 64.380 63.100 0.069 0.000 0.779 206 P CB 0.157 31.877 31.700 0.033 0.000 0.780 207 D N -1.350 119.120 120.400 0.117 0.000 2.349 207 D HA 0.086 4.731 4.640 0.009 0.000 0.214 207 D C 0.577 176.820 176.300 -0.095 0.000 1.063 207 D CA -0.125 53.913 54.000 0.064 0.000 0.847 207 D CB -0.590 40.292 40.800 0.136 0.000 0.933 207 D HN -0.021 nan 8.370 nan 0.000 0.513 208 A N 0.667 123.399 122.820 -0.146 0.000 2.401 208 A HA 0.424 4.749 4.320 0.009 0.000 0.259 208 A C -0.017 177.466 177.584 -0.169 0.000 1.103 208 A CA -0.528 51.245 52.037 -0.440 0.000 0.789 208 A CB 0.096 18.968 19.000 -0.213 0.000 1.035 208 A HN 0.107 nan 8.150 nan 0.000 0.491 209 I N 3.007 123.498 120.570 -0.133 0.000 2.556 209 I HA 0.101 4.277 4.170 0.009 0.000 0.284 209 I C 0.108 176.237 176.117 0.019 0.000 1.114 209 I CA 0.432 61.734 61.300 0.004 0.000 1.418 209 I CB 0.433 38.470 38.000 0.062 0.000 1.394 209 I HN 0.349 nan 8.210 nan 0.000 0.552 210 I N 5.305 125.903 120.570 0.046 0.000 2.493 210 I HA 0.711 4.886 4.170 0.009 0.000 0.298 210 I C 0.601 176.766 176.117 0.080 0.000 0.998 210 I CA -0.159 61.184 61.300 0.071 0.000 1.137 210 I CB 0.997 39.043 38.000 0.075 0.000 1.310 210 I HN 0.687 nan 8.210 nan 0.000 0.445 211 G N 4.746 113.601 108.800 0.092 0.000 2.782 211 G HA2 0.690 4.655 3.960 0.009 0.000 0.304 211 G HA3 0.690 4.655 3.960 0.009 0.000 0.304 211 G C -2.142 172.822 174.900 0.107 0.000 1.315 211 G CA -0.439 44.713 45.100 0.085 0.000 0.791 211 G HN 0.399 nan 8.290 nan 0.000 0.519 212 L N 0.165 121.438 121.223 0.083 0.000 2.436 212 L HA 0.777 5.123 4.340 0.009 0.000 0.268 212 L C -0.310 176.578 176.870 0.030 0.000 0.974 212 L CA -0.515 54.371 54.840 0.077 0.000 0.826 212 L CB 2.307 44.413 42.059 0.079 0.000 1.291 212 L HN 0.582 nan 8.230 nan 0.000 0.406 213 S N 2.750 118.450 115.700 0.000 0.000 2.451 213 S HA 0.659 5.135 4.470 0.009 0.000 0.301 213 S C -1.137 173.364 174.600 -0.165 0.000 1.116 213 S CA -0.426 57.742 58.200 -0.053 0.000 1.093 213 S CB 0.874 64.075 63.200 0.002 0.000 1.017 213 S HN 0.749 nan 8.310 nan 0.000 0.482 214 D N 1.295 121.530 120.400 -0.276 0.000 2.575 214 D HA 0.484 5.130 4.640 0.009 0.000 0.236 214 D C -0.775 175.225 176.300 -0.500 0.000 1.075 214 D CA -0.448 53.384 54.000 -0.280 0.000 0.860 214 D CB 1.126 41.876 40.800 -0.083 0.000 1.475 214 D HN 0.719 nan 8.370 nan 0.000 0.474 215 H N 0.111 119.168 119.070 -0.021 0.000 2.665 215 H HA 0.244 4.806 4.556 0.010 0.000 0.248 215 H C 0.063 175.351 175.328 -0.067 0.000 1.175 215 H CA -0.302 55.706 56.048 -0.067 0.000 0.952 215 H CB 0.569 30.167 29.762 -0.272 0.000 1.883 215 H HN 0.344 nan 8.280 nan 0.000 0.623 216 T N -1.971 112.604 114.554 0.036 0.000 2.732 216 T HA 0.154 4.509 4.350 0.009 0.000 0.287 216 T C 1.341 176.055 174.700 0.024 0.000 0.993 216 T CA -0.689 61.425 62.100 0.024 0.000 0.966 216 T CB 0.865 69.796 68.868 0.104 0.000 1.047 216 T HN 0.234 nan 8.240 nan 0.000 0.527 217 L N 0.843 122.060 121.223 -0.010 0.000 2.599 217 L HA 0.248 4.594 4.340 0.009 0.000 0.230 217 L C 0.321 177.211 176.870 0.033 0.000 1.141 217 L CA 0.243 55.084 54.840 0.002 0.000 0.877 217 L CB -0.824 41.213 42.059 -0.037 0.000 1.009 217 L HN 0.839 nan 8.230 nan 0.000 0.447 218 D N -4.309 116.131 120.400 0.065 0.000 2.838 218 D HA 0.031 4.677 4.640 0.009 0.000 0.334 218 D C -0.105 176.181 176.300 -0.024 0.000 1.315 218 D CA -0.742 53.259 54.000 0.000 0.000 0.917 218 D CB 0.177 40.951 40.800 -0.043 0.000 1.435 218 D HN -0.227 nan 8.370 nan 0.000 0.517 219 N N -1.703 116.895 118.700 -0.170 0.000 2.412 219 N HA 0.036 4.781 4.740 0.009 0.000 0.184 219 N C 0.525 175.993 175.510 -0.069 0.000 1.101 219 N CA 0.052 53.027 53.050 -0.126 0.000 0.881 219 N CB 0.046 38.436 38.487 -0.161 0.000 0.969 219 N HN 0.224 nan 8.380 nan 0.000 0.459 220 Y N 1.408 121.737 120.300 0.049 0.000 2.128 220 Y HA -0.150 4.407 4.550 0.010 0.000 0.284 220 Y C 2.475 178.377 175.900 0.003 0.000 1.154 220 Y CA 0.900 58.997 58.100 -0.006 0.000 1.149 220 Y CB -0.784 37.620 38.460 -0.093 0.000 0.976 220 Y HN 0.070 nan 8.280 nan 0.000 0.505 221 A N -0.897 122.047 122.820 0.207 0.000 1.883 221 A HA -0.217 4.109 4.320 0.009 0.000 0.217 221 A C 2.417 180.059 177.584 0.097 0.000 1.186 221 A CA 1.862 53.983 52.037 0.140 0.000 0.624 221 A CB -1.460 17.629 19.000 0.148 0.000 0.822 221 A HN 0.575 nan 8.150 nan 0.000 0.444 222 C N -0.818 118.527 119.300 0.075 0.000 2.425 222 C HA -0.031 4.434 4.460 0.009 0.000 0.277 222 C C 2.657 177.674 174.990 0.044 0.000 1.280 222 C CA 0.967 60.014 59.018 0.048 0.000 1.744 222 C CB -1.514 26.242 27.740 0.028 0.000 1.989 222 C HN 0.626 nan 8.230 nan 0.000 0.491 223 L N 0.757 122.011 121.223 0.051 0.000 2.046 223 L HA -0.053 4.293 4.340 0.009 0.000 0.208 223 L C 2.840 179.740 176.870 0.050 0.000 1.077 223 L CA 1.789 56.658 54.840 0.047 0.000 0.747 223 L CB -1.210 40.894 42.059 0.075 0.000 0.896 223 L HN 0.485 nan 8.230 nan 0.000 0.432 224 G N -0.330 108.508 108.800 0.065 0.000 2.440 224 G HA2 -0.272 3.694 3.960 0.009 0.000 0.218 224 G HA3 -0.272 3.694 3.960 0.009 0.000 0.218 224 G C 1.781 176.712 174.900 0.052 0.000 1.154 224 G CA 0.853 45.983 45.100 0.050 0.000 0.767 224 G HN 0.470 nan 8.290 nan 0.000 0.552 225 A N 0.099 122.956 122.820 0.062 0.000 1.908 225 A HA 0.038 4.363 4.320 0.009 0.000 0.218 225 A C 2.608 180.225 177.584 0.054 0.000 1.181 225 A CA 1.939 54.016 52.037 0.067 0.000 0.627 225 A CB -0.609 18.436 19.000 0.075 0.000 0.818 225 A HN 0.286 nan 8.150 nan 0.000 0.445 226 V N -0.216 119.720 119.914 0.037 0.000 2.358 226 V HA -0.226 3.899 4.120 0.009 0.000 0.246 226 V C 3.036 179.143 176.094 0.021 0.000 1.047 226 V CA 1.803 64.114 62.300 0.019 0.000 1.035 226 V CB -1.266 30.553 31.823 -0.006 0.000 0.658 226 V HN 0.615 nan 8.190 nan 0.000 0.452 227 A N -0.083 122.751 122.820 0.023 0.000 1.940 227 A HA -0.154 4.172 4.320 0.009 0.000 0.219 227 A C 2.088 179.699 177.584 0.046 0.000 1.176 227 A CA 1.746 53.797 52.037 0.023 0.000 0.631 227 A CB -0.542 18.469 19.000 0.018 0.000 0.814 227 A HN 0.543 nan 8.150 nan 0.000 0.446 228 L N -1.539 119.717 121.223 0.054 0.000 2.599 228 L HA 0.213 4.559 4.340 0.009 0.000 0.230 228 L C 1.579 178.512 176.870 0.104 0.000 1.141 228 L CA 0.599 55.477 54.840 0.064 0.000 0.877 228 L CB -0.039 42.049 42.059 0.049 0.000 1.009 228 L HN 0.593 nan 8.230 nan 0.000 0.447 229 G N -0.731 108.156 108.800 0.144 0.000 2.175 229 G HA2 -0.178 3.788 3.960 0.009 0.000 0.182 229 G HA3 -0.178 3.788 3.960 0.009 0.000 0.182 229 G C 0.521 175.548 174.900 0.213 0.000 1.003 229 G CA -0.455 44.813 45.100 0.280 0.000 0.666 229 G HN 0.457 nan 8.290 nan 0.000 0.506 230 G N -0.027 108.842 108.800 0.115 0.000 2.441 230 G HA2 0.478 4.444 3.960 0.009 0.000 0.243 230 G HA3 0.478 4.444 3.960 0.009 0.000 0.243 230 G C 0.809 175.746 174.900 0.061 0.000 1.281 230 G CA 0.853 46.006 45.100 0.088 0.000 0.854 230 G HN 0.619 nan 8.290 nan 0.000 0.560 231 S N 0.576 116.308 115.700 0.053 0.000 2.520 231 S HA 0.293 4.769 4.470 0.009 0.000 0.219 231 S C 0.549 175.148 174.600 -0.001 0.000 1.028 231 S CA -0.011 58.201 58.200 0.019 0.000 0.921 231 S CB 0.166 63.377 63.200 0.018 0.000 0.844 231 S HN 0.491 nan 8.310 nan 0.000 0.495 232 I N 1.967 122.547 120.570 0.017 0.000 2.569 232 I HA 0.418 4.593 4.170 0.009 0.000 0.290 232 I C -1.459 174.676 176.117 0.031 0.000 1.088 232 I CA -0.544 60.766 61.300 0.016 0.000 1.047 232 I CB 2.165 40.180 38.000 0.025 0.000 1.237 232 I HN -0.064 nan 8.210 nan 0.000 0.421 233 L N 5.786 127.026 121.223 0.028 0.000 2.385 233 L HA 0.595 4.941 4.340 0.009 0.000 0.273 233 L C -0.573 176.321 176.870 0.039 0.000 0.990 233 L CA -0.490 54.369 54.840 0.032 0.000 0.821 233 L CB 2.167 44.241 42.059 0.025 0.000 1.279 233 L HN 0.580 nan 8.230 nan 0.000 0.412 234 E N 3.884 124.101 120.200 0.028 0.000 2.224 234 E HA 0.558 4.913 4.350 0.009 0.000 0.265 234 E C -1.315 175.297 176.600 0.020 0.000 0.878 234 E CA -0.672 55.744 56.400 0.027 0.000 0.759 234 E CB 1.866 31.572 29.700 0.010 0.000 1.164 234 E HN 0.557 nan 8.360 nan 0.000 0.414 235 R N 2.126 122.673 120.500 0.078 0.000 2.837 235 R HA 0.380 4.725 4.340 0.009 0.000 0.271 235 R C -0.357 176.065 176.300 0.203 0.000 0.993 235 R CA -0.929 55.247 56.100 0.127 0.000 0.931 235 R CB 1.501 31.887 30.300 0.144 0.000 1.206 235 R HN 0.577 nan 8.270 nan 0.000 0.474 236 H N 0.721 119.875 119.070 0.141 0.000 2.836 236 H HA 0.060 4.622 4.556 0.010 0.000 0.368 236 H C -0.814 174.653 175.328 0.232 0.000 1.164 236 H CA 0.841 57.003 56.048 0.190 0.000 1.425 236 H CB 0.786 30.662 29.762 0.189 0.000 1.414 236 H HN 0.291 nan 8.280 nan 0.000 0.614 237 F N 0.798 120.846 119.950 0.163 0.000 2.556 237 F HA 0.285 4.820 4.527 0.013 0.000 0.314 237 F C -0.509 175.354 175.800 0.105 0.000 1.106 237 F CA -0.364 57.704 58.000 0.113 0.000 0.911 237 F CB 2.265 41.300 39.000 0.059 0.000 1.190 237 F HN 0.401 nan 8.300 nan 0.000 0.448 238 T N 3.266 117.422 114.554 -0.664 0.000 2.906 238 T HA 0.229 4.584 4.350 0.009 0.000 0.295 238 T C 0.321 174.609 174.700 -0.686 0.000 1.075 238 T CA -0.300 61.555 62.100 -0.409 0.000 1.005 238 T CB 1.172 69.940 68.868 -0.167 0.000 1.136 238 T HN 0.741 nan 8.240 nan 0.000 0.498 239 D N 2.466 122.732 120.400 -0.224 0.000 2.183 239 D HA -0.020 4.626 4.640 0.009 0.000 0.203 239 D C 0.689 176.925 176.300 -0.106 0.000 0.969 239 D CA 0.675 54.613 54.000 -0.103 0.000 0.842 239 D CB 0.195 41.040 40.800 0.074 0.000 0.957 239 D HN 0.747 nan 8.370 nan 0.000 0.484 240 R N -1.924 118.520 120.500 -0.093 0.000 2.707 240 R HA 0.391 4.737 4.340 0.009 0.000 0.272 240 R C 0.356 176.619 176.300 -0.061 0.000 1.011 240 R CA -0.835 55.227 56.100 -0.064 0.000 0.893 240 R CB 0.878 31.166 30.300 -0.022 0.000 1.233 240 R HN -0.299 nan 8.270 nan 0.000 0.464 241 M N 1.246 120.816 119.600 -0.049 0.000 2.492 241 M HA -0.029 4.457 4.480 0.009 0.000 0.262 241 M C 0.505 176.792 176.300 -0.022 0.000 1.090 241 M CA 1.065 56.342 55.300 -0.039 0.000 1.110 241 M CB -0.742 31.838 32.600 -0.032 0.000 1.407 241 M HN 0.784 nan 8.290 nan 0.000 0.470 242 D N -0.051 120.339 120.400 -0.016 0.000 2.336 242 D HA -0.025 4.621 4.640 0.009 0.000 0.229 242 D C 0.490 176.786 176.300 -0.006 0.000 1.061 242 D CA 0.091 54.086 54.000 -0.009 0.000 0.875 242 D CB -0.148 40.649 40.800 -0.005 0.000 0.904 242 D HN 0.046 nan 8.370 nan 0.000 0.525 243 R N 1.674 122.169 120.500 -0.007 0.000 2.643 243 R HA 0.253 4.599 4.340 0.009 0.000 0.270 243 R C -2.039 174.259 176.300 -0.003 0.000 1.061 243 R CA -1.044 55.056 56.100 -0.001 0.000 1.107 243 R CB -0.140 30.162 30.300 0.003 0.000 0.999 243 R HN 0.244 nan 8.270 nan 0.000 0.460 244 P HA 0.435 nan 4.420 nan 0.000 0.279 244 P C -0.430 176.863 177.300 -0.012 0.000 1.252 244 P CA -0.316 62.780 63.100 -0.008 0.000 0.811 244 P CB 1.397 33.093 31.700 -0.007 0.000 1.035 245 G N 1.685 110.472 108.800 -0.023 0.000 2.307 245 G HA2 0.097 4.062 3.960 0.009 0.000 0.348 245 G HA3 0.097 4.062 3.960 0.009 0.000 0.348 245 G C -2.503 172.369 174.900 -0.047 0.000 1.603 245 G CA -0.709 44.369 45.100 -0.036 0.000 0.961 245 G HN 0.285 nan 8.290 nan 0.000 0.686 246 P HA 0.046 nan 4.420 nan 0.000 0.220 246 P C 0.437 177.675 177.300 -0.103 0.000 1.148 246 P CA 1.236 64.279 63.100 -0.095 0.000 0.803 246 P CB 0.313 31.931 31.700 -0.138 0.000 0.782 247 D N -1.097 119.242 120.400 -0.101 0.000 2.369 247 D HA 0.078 4.723 4.640 0.009 0.000 0.211 247 D C 1.852 178.128 176.300 -0.040 0.000 1.077 247 D CA -0.181 53.749 54.000 -0.116 0.000 0.842 247 D CB 0.119 40.811 40.800 -0.180 0.000 0.947 247 D HN 0.081 nan 8.370 nan 0.000 0.509 248 I N 0.917 121.478 120.570 -0.016 0.000 2.286 248 I HA -0.176 3.999 4.170 0.009 0.000 0.248 248 I C 2.542 178.659 176.117 0.000 0.000 1.115 248 I CA 0.691 61.991 61.300 0.001 0.000 1.392 248 I CB -0.926 37.069 38.000 -0.008 0.000 1.065 248 I HN -0.040 nan 8.210 nan 0.000 0.418 249 V N 2.001 121.912 119.914 -0.004 0.000 2.380 249 V HA -0.271 3.855 4.120 0.009 0.000 0.251 249 V C 2.283 178.383 176.094 0.011 0.000 1.063 249 V CA 2.394 64.694 62.300 0.000 0.000 1.055 249 V CB -0.337 31.485 31.823 -0.002 0.000 0.657 249 V HN 0.736 nan 8.190 nan 0.000 0.455 250 C N -0.762 118.553 119.300 0.025 0.000 2.780 250 C HA 0.512 4.977 4.460 0.009 0.000 0.287 250 C C 1.136 176.173 174.990 0.077 0.000 1.288 250 C CA -0.893 58.154 59.018 0.047 0.000 1.713 250 C CB -1.855 25.929 27.740 0.073 0.000 1.955 250 C HN 0.408 nan 8.230 nan 0.000 0.613 251 S N 2.360 118.102 115.700 0.069 0.000 2.584 251 S HA 0.594 5.070 4.470 0.009 0.000 0.273 251 S C 0.255 174.884 174.600 0.048 0.000 1.311 251 S CA -0.299 57.961 58.200 0.099 0.000 1.034 251 S CB 0.619 63.858 63.200 0.065 0.000 0.939 251 S HN 0.683 nan 8.310 nan 0.000 0.513 252 M N 2.496 122.144 119.600 0.081 0.000 2.247 252 M HA 0.427 4.913 4.480 0.009 0.000 0.326 252 M C 0.053 176.252 176.300 -0.168 0.000 1.134 252 M CA -0.481 54.849 55.300 0.050 0.000 1.136 252 M CB 0.147 32.871 32.600 0.206 0.000 1.454 252 M HN 0.767 nan 8.290 nan 0.000 0.467 253 N N 0.353 118.969 118.700 -0.140 0.000 2.815 253 N HA 0.541 5.286 4.740 0.009 0.000 0.315 253 N C -2.647 172.846 175.510 -0.029 0.000 1.320 253 N CA -1.928 50.937 53.050 -0.308 0.000 0.846 253 N CB 1.383 39.766 38.487 -0.173 0.000 1.344 253 N HN 0.200 nan 8.380 nan 0.000 0.593 254 P HA -0.132 nan 4.420 nan 0.000 0.215 254 P C 0.349 177.788 177.300 0.232 0.000 1.153 254 P CA 1.357 64.611 63.100 0.255 0.000 0.853 254 P CB 0.055 31.862 31.700 0.179 0.000 0.788 255 D N -1.321 119.152 120.400 0.122 0.000 2.117 255 D HA -0.112 4.533 4.640 0.009 0.000 0.198 255 D C 1.962 178.317 176.300 0.092 0.000 0.982 255 D CA 2.020 56.075 54.000 0.092 0.000 0.828 255 D CB -0.927 39.901 40.800 0.047 0.000 0.967 255 D HN 0.279 nan 8.370 nan 0.000 0.464 256 T N -1.309 113.298 114.554 0.090 0.000 2.951 256 T HA -0.118 4.237 4.350 0.009 0.000 0.268 256 T C 1.968 176.730 174.700 0.104 0.000 1.073 256 T CA 0.256 62.394 62.100 0.063 0.000 1.134 256 T CB -0.663 68.223 68.868 0.030 0.000 0.884 256 T HN 0.066 nan 8.240 nan 0.000 0.479 257 F N 2.615 122.624 119.950 0.098 0.000 2.095 257 F HA -0.000 4.531 4.527 0.006 0.000 0.298 257 F C 2.265 178.105 175.800 0.067 0.000 1.104 257 F CA 1.427 59.505 58.000 0.130 0.000 1.232 257 F CB -0.248 38.906 39.000 0.256 0.000 0.987 257 F HN 0.003 nan 8.300 nan 0.000 0.475 258 K N 0.077 120.525 120.400 0.080 0.000 2.097 258 K HA -0.188 4.138 4.320 0.009 0.000 0.206 258 K C 1.980 178.504 176.600 -0.128 0.000 1.049 258 K CA 1.839 58.098 56.287 -0.047 0.000 0.933 258 K CB -0.286 32.264 32.500 0.083 0.000 0.717 258 K HN 0.442 nan 8.250 nan 0.000 0.442 259 E N 0.666 120.819 120.200 -0.078 0.000 2.077 259 E HA -0.196 4.160 4.350 0.009 0.000 0.193 259 E C 1.948 178.475 176.600 -0.122 0.000 0.989 259 E CA 0.807 57.159 56.400 -0.079 0.000 0.800 259 E CB -0.035 29.631 29.700 -0.056 0.000 0.746 259 E HN 0.093 nan 8.360 nan 0.000 0.452 260 L N 1.675 122.795 121.223 -0.173 0.000 2.056 260 L HA -0.156 4.189 4.340 0.009 0.000 0.207 260 L C 2.186 178.918 176.870 -0.230 0.000 1.078 260 L CA 1.843 56.575 54.840 -0.181 0.000 0.749 260 L CB -0.310 41.641 42.059 -0.179 0.000 0.901 260 L HN -0.108 nan 8.230 nan 0.000 0.433 261 K N -0.967 119.192 120.400 -0.400 0.000 2.063 261 K HA -0.245 4.080 4.320 0.009 0.000 0.208 261 K C 2.121 178.630 176.600 -0.152 0.000 1.048 261 K CA 2.036 58.113 56.287 -0.350 0.000 0.928 261 K CB -0.094 32.090 32.500 -0.527 0.000 0.713 261 K HN 0.505 nan 8.250 nan 0.000 0.442 262 Q N -1.027 118.700 119.800 -0.121 0.000 2.083 262 Q HA -0.047 4.298 4.340 0.009 0.000 0.198 262 Q C 2.148 178.149 176.000 0.002 0.000 0.969 262 Q CA 1.302 57.079 55.803 -0.044 0.000 0.838 262 Q CB -0.066 28.645 28.738 -0.044 0.000 0.900 262 Q HN 0.514 nan 8.270 nan 0.000 0.436 263 G N 0.714 109.497 108.800 -0.029 0.000 2.418 263 G HA2 -0.246 3.719 3.960 0.009 0.000 0.217 263 G HA3 -0.246 3.719 3.960 0.009 0.000 0.217 263 G C 1.476 176.370 174.900 -0.011 0.000 1.158 263 G CA 0.832 45.923 45.100 -0.014 0.000 0.771 263 G HN 0.412 nan 8.290 nan 0.000 0.545 264 A N 0.222 123.027 122.820 -0.026 0.000 1.930 264 A HA -0.062 4.264 4.320 0.009 0.000 0.217 264 A C 2.068 179.649 177.584 -0.005 0.000 1.175 264 A CA 2.038 54.060 52.037 -0.024 0.000 0.627 264 A CB -0.693 18.281 19.000 -0.042 0.000 0.815 264 A HN 0.524 nan 8.150 nan 0.000 0.443 265 H N 0.041 119.067 119.070 -0.073 0.000 2.321 265 H HA 0.025 4.589 4.556 0.013 0.000 0.300 265 H C 2.219 177.513 175.328 -0.056 0.000 1.087 265 H CA 1.966 57.976 56.048 -0.064 0.000 1.319 265 H CB -0.254 29.472 29.762 -0.060 0.000 1.379 265 H HN 0.386 nan 8.280 nan 0.000 0.501 266 A N 0.344 123.150 122.820 -0.024 0.000 1.877 266 A HA -0.114 4.211 4.320 0.009 0.000 0.216 266 A C 2.502 180.024 177.584 -0.103 0.000 1.186 266 A CA 1.667 53.662 52.037 -0.070 0.000 0.620 266 A CB -0.862 18.134 19.000 -0.006 0.000 0.822 266 A HN 0.472 nan 8.150 nan 0.000 0.443 267 L N -0.981 120.197 121.223 -0.075 0.000 2.156 267 L HA -0.111 4.235 4.340 0.009 0.000 0.208 267 L C 2.496 179.302 176.870 -0.106 0.000 1.095 267 L CA 1.421 56.220 54.840 -0.068 0.000 0.770 267 L CB -0.279 41.760 42.059 -0.034 0.000 0.914 267 L HN 0.346 nan 8.230 nan 0.000 0.439 268 K N 1.050 121.362 120.400 -0.147 0.000 2.057 268 K HA -0.160 4.165 4.320 0.009 0.000 0.207 268 K C 1.890 178.356 176.600 -0.224 0.000 1.049 268 K CA 1.673 57.839 56.287 -0.201 0.000 0.931 268 K CB -0.380 31.995 32.500 -0.210 0.000 0.714 268 K HN 0.185 nan 8.250 nan 0.000 0.440 269 L N -0.284 120.795 121.223 -0.240 0.000 2.027 269 L HA -0.043 4.303 4.340 0.009 0.000 0.206 269 L C 2.398 179.190 176.870 -0.129 0.000 1.074 269 L CA 1.287 56.005 54.840 -0.203 0.000 0.745 269 L CB -0.509 41.413 42.059 -0.227 0.000 0.898 269 L HN 0.280 nan 8.230 nan 0.000 0.433 270 A N 0.207 122.965 122.820 -0.104 0.000 2.067 270 A HA -0.061 4.264 4.320 0.009 0.000 0.217 270 A C 1.302 178.860 177.584 -0.043 0.000 1.156 270 A CA 0.097 52.097 52.037 -0.062 0.000 0.683 270 A CB -0.464 18.509 19.000 -0.046 0.000 0.808 270 A HN 0.427 nan 8.150 nan 0.000 0.455 271 R N -1.114 119.355 120.500 -0.053 0.000 2.637 271 R HA 0.472 4.818 4.340 0.009 0.000 0.269 271 R C 0.857 177.172 176.300 0.025 0.000 1.089 271 R CA 0.064 56.157 56.100 -0.011 0.000 1.177 271 R CB -0.008 30.287 30.300 -0.009 0.000 1.091 271 R HN 0.818 nan 8.270 nan 0.000 0.540 272 G N 0.262 109.108 108.800 0.077 0.000 2.552 272 G HA2 0.110 4.076 3.960 0.009 0.000 0.265 272 G HA3 0.110 4.076 3.960 0.009 0.000 0.265 272 G C 0.435 175.370 174.900 0.057 0.000 1.234 272 G CA 0.036 45.205 45.100 0.115 0.000 0.944 272 G HN 1.802 nan 8.290 nan 0.000 0.568 273 G N -1.566 107.270 108.800 0.060 0.000 2.796 273 G HA2 0.238 4.203 3.960 0.009 0.000 0.226 273 G HA3 0.238 4.203 3.960 0.009 0.000 0.226 273 G C -0.339 174.571 174.900 0.017 0.000 1.381 273 G CA 0.897 46.014 45.100 0.028 0.000 0.867 273 G HN 1.427 nan 8.290 nan 0.000 0.552 274 K N -0.385 120.020 120.400 0.008 0.000 2.426 274 K HA 0.501 4.827 4.320 0.009 0.000 0.251 274 K C 0.825 177.426 176.600 0.000 0.000 0.941 274 K CA -0.703 55.585 56.287 0.002 0.000 0.808 274 K CB 2.311 34.810 32.500 -0.000 0.000 1.265 274 K HN 0.459 nan 8.250 nan 0.000 0.432 275 K N 1.091 121.490 120.400 -0.001 0.000 2.063 275 K HA -0.171 4.155 4.320 0.009 0.000 0.208 275 K C 0.693 177.293 176.600 -0.001 0.000 1.048 275 K CA 1.993 58.279 56.287 -0.001 0.000 0.928 275 K CB 0.004 32.503 32.500 -0.003 0.000 0.713 275 K HN 0.509 nan 8.250 nan 0.000 0.442 276 D N 0.009 120.408 120.400 -0.001 0.000 2.355 276 D HA -0.013 4.633 4.640 0.009 0.000 0.218 276 D C -0.319 175.981 176.300 0.000 0.000 1.004 276 D CA 0.434 54.433 54.000 -0.000 0.000 0.880 276 D CB -0.154 40.645 40.800 -0.002 0.000 0.911 276 D HN 0.171 nan 8.370 nan 0.000 0.528 277 T N 1.304 115.857 114.554 -0.001 0.000 2.871 277 T HA 0.049 4.404 4.350 0.009 0.000 0.296 277 T C 0.853 175.551 174.700 -0.003 0.000 0.998 277 T CA 0.066 62.164 62.100 -0.003 0.000 1.162 277 T CB 0.634 69.499 68.868 -0.004 0.000 0.947 277 T HN -0.024 nan 8.240 nan 0.000 0.536 278 I N 4.425 124.992 120.570 -0.005 0.000 2.371 278 I HA 0.206 4.381 4.170 0.009 0.000 0.290 278 I C 0.124 176.233 176.117 -0.013 0.000 1.028 278 I CA -0.321 60.975 61.300 -0.007 0.000 1.345 278 I CB 0.613 38.609 38.000 -0.006 0.000 1.407 278 I HN 0.398 nan 8.210 nan 0.000 0.501 279 I N 6.461 127.021 120.570 -0.017 0.000 2.328 279 I HA 0.233 4.408 4.170 0.009 0.000 0.287 279 I C 1.313 177.414 176.117 -0.027 0.000 1.012 279 I CA -0.251 61.037 61.300 -0.020 0.000 1.195 279 I CB 1.044 39.032 38.000 -0.020 0.000 1.350 279 I HN 0.695 nan 8.210 nan 0.000 0.464 280 A N 5.508 128.313 122.820 -0.024 0.000 1.948 280 A HA -0.146 4.180 4.320 0.009 0.000 0.220 280 A C 2.101 179.666 177.584 -0.031 0.000 1.177 280 A CA 2.100 54.121 52.037 -0.027 0.000 0.636 280 A CB -0.711 18.276 19.000 -0.021 0.000 0.815 280 A HN 0.826 nan 8.150 nan 0.000 0.449 281 G N -1.006 107.778 108.800 -0.027 0.000 2.509 281 G HA2 -0.118 3.848 3.960 0.009 0.000 0.218 281 G HA3 -0.118 3.848 3.960 0.009 0.000 0.218 281 G C 1.289 176.169 174.900 -0.033 0.000 1.124 281 G CA 0.772 45.858 45.100 -0.023 0.000 0.776 281 G HN 0.680 nan 8.290 nan 0.000 0.547 282 E N -0.153 120.017 120.200 -0.049 0.000 2.427 282 E HA -0.018 4.338 4.350 0.009 0.000 0.196 282 E C 2.212 178.738 176.600 -0.124 0.000 1.028 282 E CA 0.296 56.648 56.400 -0.079 0.000 0.864 282 E CB 0.130 29.782 29.700 -0.081 0.000 0.813 282 E HN 0.291 nan 8.360 nan 0.000 0.514 283 K N 1.553 121.893 120.400 -0.099 0.000 2.020 283 K HA -0.161 4.164 4.320 0.009 0.000 0.212 283 K C -0.988 175.538 176.600 -0.123 0.000 1.050 283 K CA 1.664 57.880 56.287 -0.118 0.000 0.929 283 K CB -1.041 31.415 32.500 -0.073 0.000 0.714 283 K HN 0.025 nan 8.250 nan 0.000 0.443 284 P HA -0.084 nan 4.420 nan 0.000 0.218 284 P C 0.798 178.099 177.300 0.003 0.000 1.148 284 P CA 1.523 64.628 63.100 0.008 0.000 0.822 284 P CB -0.044 31.691 31.700 0.059 0.000 0.784 285 T N -0.365 114.119 114.554 -0.117 0.000 2.737 285 T HA -0.115 4.240 4.350 0.009 0.000 0.265 285 T C 1.649 175.919 174.700 -0.717 0.000 1.038 285 T CA 1.244 63.090 62.100 -0.423 0.000 1.144 285 T CB -0.540 68.154 68.868 -0.291 0.000 0.866 285 T HN 0.214 nan 8.240 nan 0.000 0.434 286 K N 0.979 121.006 120.400 -0.623 0.000 2.074 286 K HA -0.157 4.168 4.320 0.009 0.000 0.209 286 K C 2.097 178.251 176.600 -0.743 0.000 1.048 286 K CA 1.552 57.217 56.287 -1.037 0.000 0.926 286 K CB -0.213 31.712 32.500 -0.958 0.000 0.713 286 K HN 0.254 nan 8.250 nan 0.000 0.444 287 D N 0.243 120.413 120.400 -0.383 0.000 2.149 287 D HA -0.161 4.484 4.640 0.009 0.000 0.198 287 D C 1.732 177.998 176.300 -0.057 0.000 0.990 287 D CA 1.256 55.158 54.000 -0.164 0.000 0.839 287 D CB -0.077 40.689 40.800 -0.057 0.000 0.948 287 D HN 0.359 nan 8.370 nan 0.000 0.460 288 F N -0.650 119.240 119.950 -0.100 0.000 2.582 288 F HA 0.446 4.979 4.527 0.009 0.000 0.290 288 F C 1.986 177.780 175.800 -0.010 0.000 1.115 288 F CA 0.316 58.291 58.000 -0.042 0.000 1.445 288 F CB -0.194 38.787 39.000 -0.031 0.000 1.126 288 F HN -0.118 nan 8.300 nan 0.000 0.574 289 A N 0.575 122.989 122.820 -0.677 0.000 2.021 289 A HA 0.171 4.497 4.320 0.009 0.000 0.216 289 A C 0.592 178.208 177.584 0.053 0.000 1.163 289 A CA 0.174 51.966 52.037 -0.407 0.000 0.676 289 A CB -0.846 17.776 19.000 -0.630 0.000 0.818 289 A HN 0.271 nan 8.150 nan 0.000 0.453 290 F N 0.082 119.926 119.950 -0.177 0.000 2.410 290 F HA 0.555 5.088 4.527 0.009 0.000 0.334 290 F C 0.873 176.627 175.800 -0.076 0.000 1.134 290 F CA -1.236 56.695 58.000 -0.115 0.000 1.227 290 F CB 0.583 39.522 39.000 -0.102 0.000 1.194 290 F HN 0.187 nan 8.300 nan 0.000 0.571 291 A N 1.658 124.521 122.820 0.071 0.000 2.295 291 A HA 0.715 5.041 4.320 0.009 0.000 0.318 291 A C -0.395 177.187 177.584 -0.004 0.000 1.134 291 A CA -0.346 51.687 52.037 -0.007 0.000 0.827 291 A CB 0.631 19.557 19.000 -0.123 0.000 1.136 291 A HN 0.665 nan 8.150 nan 0.000 0.493 292 S N -0.651 115.052 115.700 0.005 0.000 2.600 292 S HA 0.547 5.023 4.470 0.009 0.000 0.300 292 S C -0.396 174.225 174.600 0.036 0.000 1.087 292 S CA -0.596 57.630 58.200 0.042 0.000 0.965 292 S CB 1.675 64.919 63.200 0.073 0.000 1.089 292 S HN 0.618 nan 8.310 nan 0.000 0.496 293 V N 2.710 122.689 119.914 0.109 0.000 2.572 293 V HA 0.367 4.493 4.120 0.009 0.000 0.291 293 V C 0.271 176.453 176.094 0.146 0.000 1.039 293 V CA -0.201 62.182 62.300 0.138 0.000 1.055 293 V CB 0.397 32.337 31.823 0.195 0.000 0.969 293 V HN 0.694 nan 8.190 nan 0.000 0.482 294 V N 2.068 122.070 119.914 0.147 0.000 3.074 294 V HA 0.991 5.117 4.120 0.009 0.000 0.314 294 V C 0.099 176.298 176.094 0.176 0.000 1.117 294 V CA -1.063 61.328 62.300 0.151 0.000 1.014 294 V CB 1.823 33.730 31.823 0.139 0.000 1.057 294 V HN 1.029 nan 8.190 nan 0.000 0.438 295 A N 0.783 123.688 122.820 0.141 0.000 2.401 295 A HA 0.514 4.839 4.320 0.009 0.000 0.259 295 A C 0.453 178.122 177.584 0.142 0.000 1.103 295 A CA 0.171 52.286 52.037 0.129 0.000 0.789 295 A CB 0.343 19.397 19.000 0.090 0.000 1.035 295 A HN 1.011 nan 8.150 nan 0.000 0.491 296 D N 0.561 121.050 120.400 0.148 0.000 2.360 296 D HA 0.157 4.803 4.640 0.009 0.000 0.210 296 D C 0.242 176.581 176.300 0.065 0.000 1.047 296 D CA 1.030 55.107 54.000 0.129 0.000 0.854 296 D CB 0.153 41.045 40.800 0.153 0.000 0.936 296 D HN 0.634 nan 8.370 nan 0.000 0.514 297 K N -0.366 120.068 120.400 0.056 0.000 2.522 297 K HA 0.279 4.604 4.320 0.009 0.000 0.275 297 K C -1.318 175.302 176.600 0.034 0.000 1.006 297 K CA -0.934 55.372 56.287 0.032 0.000 0.890 297 K CB 1.128 33.638 32.500 0.016 0.000 1.475 297 K HN -0.269 nan 8.250 nan 0.000 0.441 298 D N 1.671 122.085 120.400 0.024 0.000 2.434 298 D HA 0.146 4.792 4.640 0.009 0.000 0.252 298 D C -0.517 175.794 176.300 0.018 0.000 1.185 298 D CA 0.489 54.502 54.000 0.022 0.000 0.886 298 D CB 0.246 41.056 40.800 0.016 0.000 1.148 298 D HN 0.260 nan 8.370 nan 0.000 0.483 299 I N 2.930 123.512 120.570 0.021 0.000 2.378 299 I HA 0.193 4.369 4.170 0.009 0.000 0.291 299 I C 0.645 176.770 176.117 0.013 0.000 0.992 299 I CA -0.840 60.469 61.300 0.015 0.000 1.154 299 I CB 1.375 39.385 38.000 0.017 0.000 1.315 299 I HN -0.083 nan 8.210 nan 0.000 0.448 300 K N 5.106 125.511 120.400 0.008 0.000 2.185 300 K HA 0.245 4.571 4.320 0.009 0.000 0.271 300 K C -0.029 176.576 176.600 0.008 0.000 1.013 300 K CA -0.872 55.419 56.287 0.008 0.000 0.943 300 K CB 0.992 33.495 32.500 0.004 0.000 0.998 300 K HN 0.443 nan 8.250 nan 0.000 0.468 301 K N 0.821 121.227 120.400 0.010 0.000 2.511 301 K HA -0.208 4.118 4.320 0.009 0.000 0.277 301 K C 0.744 177.347 176.600 0.006 0.000 1.025 301 K CA 1.445 57.737 56.287 0.009 0.000 1.112 301 K CB -0.242 32.264 32.500 0.010 0.000 0.859 301 K HN 0.865 nan 8.250 nan 0.000 0.485 302 G N 2.786 111.588 108.800 0.005 0.000 2.217 302 G HA2 -0.256 3.710 3.960 0.009 0.000 0.246 302 G HA3 -0.256 3.710 3.960 0.009 0.000 0.246 302 G C -0.171 174.727 174.900 -0.002 0.000 0.990 302 G CA 0.234 45.335 45.100 0.002 0.000 0.627 302 G HN 0.691 nan 8.290 nan 0.000 0.522 303 E N 0.209 120.407 120.200 -0.003 0.000 2.390 303 E HA 0.496 4.851 4.350 0.009 0.000 0.261 303 E C 0.528 177.121 176.600 -0.012 0.000 1.076 303 E CA -0.356 56.038 56.400 -0.009 0.000 0.905 303 E CB 0.853 30.548 29.700 -0.009 0.000 0.984 303 E HN 0.371 nan 8.360 nan 0.000 0.427 304 L N 2.654 123.865 121.223 -0.021 0.000 2.326 304 L HA 0.265 4.610 4.340 0.009 0.000 0.278 304 L C 0.243 177.092 176.870 -0.035 0.000 1.092 304 L CA -0.558 54.267 54.840 -0.026 0.000 0.810 304 L CB 0.273 42.313 42.059 -0.031 0.000 1.153 304 L HN 0.298 nan 8.230 nan 0.000 0.439 305 L N 2.624 123.830 121.223 -0.029 0.000 2.439 305 L HA 0.307 4.652 4.340 0.009 0.000 0.269 305 L C 0.516 177.340 176.870 -0.077 0.000 1.179 305 L CA 0.255 55.078 54.840 -0.029 0.000 0.828 305 L CB 1.090 43.141 42.059 -0.014 0.000 1.106 305 L HN 0.862 nan 8.230 nan 0.000 0.467 306 S N 0.029 115.625 115.700 -0.174 0.000 2.643 306 S HA 0.402 4.878 4.470 0.009 0.000 0.270 306 S C 0.463 174.622 174.600 -0.735 0.000 1.166 306 S CA -0.221 57.666 58.200 -0.522 0.000 0.815 306 S CB 1.248 64.243 63.200 -0.341 0.000 1.139 306 S HN 0.696 nan 8.310 nan 0.000 0.472 307 G N -0.072 107.977 108.800 -1.251 0.000 2.559 307 G HA2 0.004 3.969 3.960 0.009 0.000 0.216 307 G HA3 0.004 3.969 3.960 0.009 0.000 0.216 307 G C 0.577 175.415 174.900 -0.104 0.000 1.126 307 G CA 0.656 45.401 45.100 -0.591 0.000 0.778 307 G HN 0.766 nan 8.290 nan 0.000 0.543 308 D N 0.133 120.432 120.400 -0.169 0.000 2.327 308 D HA -0.036 4.609 4.640 0.009 0.000 0.205 308 D C 1.824 178.114 176.300 -0.017 0.000 0.989 308 D CA 0.574 54.532 54.000 -0.069 0.000 0.873 308 D CB 0.045 40.791 40.800 -0.090 0.000 0.955 308 D HN 0.643 nan 8.370 nan 0.000 0.515 309 N N -0.144 118.549 118.700 -0.012 0.000 2.184 309 N HA 0.091 4.836 4.740 0.009 0.000 0.206 309 N C 0.128 175.705 175.510 0.111 0.000 1.151 309 N CA -0.097 52.974 53.050 0.034 0.000 0.878 309 N CB 1.039 39.529 38.487 0.004 0.000 1.014 309 N HN 0.007 nan 8.380 nan 0.000 0.512 310 L N 0.393 121.735 121.223 0.198 0.000 2.354 310 L HA 0.559 4.905 4.340 0.009 0.000 0.269 310 L C -0.923 176.334 176.870 0.646 0.000 1.005 310 L CA -0.894 54.162 54.840 0.360 0.000 0.819 310 L CB 2.257 44.522 42.059 0.343 0.000 1.311 310 L HN 0.233 nan 8.230 nan 0.000 0.423 311 W N 2.437 123.897 121.300 0.267 0.000 3.307 311 W HA 0.711 5.377 4.660 0.009 0.000 0.376 311 W C -1.732 174.816 176.519 0.048 0.000 1.113 311 W CA -0.646 56.778 57.345 0.132 0.000 1.087 311 W CB 1.822 31.315 29.460 0.055 0.000 1.511 311 W HN 0.235 nan 8.180 nan 0.000 0.604 312 V N 0.861 120.268 119.914 -0.845 0.000 2.760 312 V HA 0.693 4.819 4.120 0.009 0.000 0.309 312 V C -1.080 174.794 176.094 -0.367 0.000 1.077 312 V CA -0.953 61.002 62.300 -0.575 0.000 0.910 312 V CB 1.600 32.947 31.823 -0.793 0.000 1.008 312 V HN 0.513 nan 8.190 nan 0.000 0.424 313 K N 2.414 122.744 120.400 -0.117 0.000 2.532 313 K HA 0.603 4.929 4.320 0.009 0.000 0.265 313 K C -0.877 175.735 176.600 0.020 0.000 0.948 313 K CA -1.011 55.274 56.287 -0.003 0.000 0.842 313 K CB 3.272 35.819 32.500 0.078 0.000 1.392 313 K HN 0.767 nan 8.250 nan 0.000 0.436 314 R N 1.380 121.913 120.500 0.055 0.000 2.738 314 R HA 0.170 4.516 4.340 0.009 0.000 0.268 314 R C -1.869 174.486 176.300 0.091 0.000 1.062 314 R CA -1.026 55.127 56.100 0.088 0.000 1.158 314 R CB -0.178 30.202 30.300 0.133 0.000 1.046 314 R HN 0.403 nan 8.270 nan 0.000 0.493 315 P HA 0.163 nan 4.420 nan 0.000 0.321 315 P C -0.131 177.222 177.300 0.088 0.000 1.304 315 P CA -0.504 62.664 63.100 0.113 0.000 0.759 315 P CB 0.474 32.249 31.700 0.125 0.000 1.385 316 G N -0.354 108.494 108.800 0.080 0.000 3.448 316 G HA2 -0.021 3.945 3.960 0.009 0.000 0.261 316 G HA3 -0.021 3.945 3.960 0.009 0.000 0.261 316 G C 0.588 175.520 174.900 0.055 0.000 1.173 316 G CA -0.168 44.982 45.100 0.085 0.000 0.835 316 G HN 0.592 nan 8.290 nan 0.000 0.534 317 N N 0.365 119.092 118.700 0.045 0.000 2.280 317 N HA 0.125 4.871 4.740 0.009 0.000 0.192 317 N C 1.064 176.585 175.510 0.018 0.000 1.109 317 N CA -0.046 53.019 53.050 0.025 0.000 0.855 317 N CB 0.091 38.592 38.487 0.023 0.000 0.974 317 N HN 0.086 nan 8.380 nan 0.000 0.482 318 G N 0.067 108.887 108.800 0.034 0.000 2.606 318 G HA2 0.051 4.017 3.960 0.009 0.000 0.252 318 G HA3 0.051 4.017 3.960 0.009 0.000 0.252 318 G C 0.146 175.037 174.900 -0.016 0.000 1.206 318 G CA -0.358 44.763 45.100 0.036 0.000 0.861 318 G HN -0.029 nan 8.290 nan 0.000 0.561 319 D N -0.505 119.858 120.400 -0.061 0.000 2.218 319 D HA -0.028 4.618 4.640 0.009 0.000 0.204 319 D C 0.163 176.145 176.300 -0.529 0.000 0.976 319 D CA 1.112 54.927 54.000 -0.309 0.000 0.853 319 D CB 0.007 40.567 40.800 -0.401 0.000 0.939 319 D HN 0.204 nan 8.370 nan 0.000 0.481 320 F N -0.098 119.864 119.950 0.019 0.000 2.477 320 F HA 0.277 4.809 4.527 0.009 0.000 0.335 320 F C 0.629 176.436 175.800 0.011 0.000 1.130 320 F CA -1.004 57.004 58.000 0.014 0.000 0.948 320 F CB 1.715 40.727 39.000 0.020 0.000 1.154 320 F HN -0.388 nan 8.300 nan 0.000 0.439 321 S N 1.802 117.591 115.700 0.149 0.000 2.614 321 S HA 0.160 4.636 4.470 0.009 0.000 0.265 321 S C 1.249 175.880 174.600 0.051 0.000 1.303 321 S CA -0.442 57.803 58.200 0.075 0.000 1.000 321 S CB 1.354 64.578 63.200 0.039 0.000 0.935 321 S HN 0.664 nan 8.310 nan 0.000 0.551 322 V N 3.442 123.335 119.914 -0.035 0.000 2.469 322 V HA -0.125 4.000 4.120 0.009 0.000 0.251 322 V C 2.286 178.334 176.094 -0.078 0.000 1.064 322 V CA 2.587 64.820 62.300 -0.112 0.000 1.066 322 V CB -1.153 30.531 31.823 -0.232 0.000 0.667 322 V HN 0.954 nan 8.190 nan 0.000 0.461 323 N N 0.776 119.432 118.700 -0.074 0.000 2.205 323 N HA -0.179 4.567 4.740 0.009 0.000 0.186 323 N C 1.627 177.126 175.510 -0.019 0.000 1.015 323 N CA 1.969 54.983 53.050 -0.059 0.000 0.862 323 N CB -0.226 38.224 38.487 -0.062 0.000 0.986 323 N HN 0.739 nan 8.380 nan 0.000 0.429 324 E N -1.532 118.684 120.200 0.026 0.000 2.479 324 E HA -0.065 4.291 4.350 0.009 0.000 0.193 324 E C 0.800 177.380 176.600 -0.033 0.000 1.049 324 E CA -0.349 56.071 56.400 0.034 0.000 0.870 324 E CB -0.022 29.778 29.700 0.166 0.000 0.944 324 E HN 0.361 nan 8.360 nan 0.000 0.492 325 Y N 2.515 122.711 120.300 -0.173 0.000 2.040 325 Y HA -0.327 4.228 4.550 0.009 0.000 0.275 325 Y C 1.747 177.342 175.900 -0.508 0.000 1.171 325 Y CA 2.081 60.036 58.100 -0.241 0.000 1.123 325 Y CB -0.036 38.300 38.460 -0.207 0.000 0.963 325 Y HN 0.002 nan 8.280 nan 0.000 0.493 326 E N -1.121 118.636 120.200 -0.738 0.000 2.268 326 E HA -0.149 4.206 4.350 0.009 0.000 0.195 326 E C 2.084 178.129 176.600 -0.925 0.000 0.995 326 E CA 1.316 56.880 56.400 -1.393 0.000 0.836 326 E CB -0.261 28.991 29.700 -0.747 0.000 0.763 326 E HN 0.686 nan 8.360 nan 0.000 0.491 327 T N -0.776 113.488 114.554 -0.484 0.000 3.007 327 T HA -0.073 4.283 4.350 0.009 0.000 0.270 327 T C 1.764 176.296 174.700 -0.281 0.000 1.107 327 T CA 0.595 62.523 62.100 -0.286 0.000 1.118 327 T CB -0.157 68.623 68.868 -0.148 0.000 0.889 327 T HN 0.096 nan 8.240 nan 0.000 0.506 328 L N -0.512 120.479 121.223 -0.387 0.000 2.492 328 L HA 0.352 4.698 4.340 0.009 0.000 0.223 328 L C 0.584 177.427 176.870 -0.046 0.000 1.132 328 L CA -0.207 54.464 54.840 -0.283 0.000 0.850 328 L CB -0.330 41.505 42.059 -0.374 0.000 0.966 328 L HN 0.279 nan 8.230 nan 0.000 0.454 329 F N 0.531 120.345 119.950 -0.227 0.000 2.578 329 F HA 0.166 4.699 4.527 0.009 0.000 0.381 329 F C 1.553 177.281 175.800 -0.121 0.000 1.069 329 F CA 0.220 58.113 58.000 -0.178 0.000 1.231 329 F CB 0.565 39.462 39.000 -0.170 0.000 1.086 329 F HN 0.202 nan 8.300 nan 0.000 0.564 330 G N 2.133 110.982 108.800 0.081 0.000 2.234 330 G HA2 -0.239 3.727 3.960 0.009 0.000 0.235 330 G HA3 -0.239 3.727 3.960 0.009 0.000 0.235 330 G C 0.303 175.205 174.900 0.002 0.000 0.997 330 G CA -0.615 44.500 45.100 0.025 0.000 0.623 330 G HN 0.446 nan 8.290 nan 0.000 0.514 331 K N 0.379 120.774 120.400 -0.008 0.000 2.286 331 K HA 0.491 4.816 4.320 0.009 0.000 0.256 331 K C 0.372 176.962 176.600 -0.017 0.000 0.999 331 K CA -0.128 56.145 56.287 -0.023 0.000 0.908 331 K CB 1.378 33.843 32.500 -0.058 0.000 0.981 331 K HN 0.215 nan 8.250 nan 0.000 0.500 332 V N 1.462 121.370 119.914 -0.011 0.000 2.417 332 V HA 0.243 4.368 4.120 0.009 0.000 0.291 332 V C 0.109 176.203 176.094 0.000 0.000 1.024 332 V CA -1.165 61.132 62.300 -0.005 0.000 0.861 332 V CB 1.351 33.174 31.823 0.000 0.000 0.985 332 V HN 0.828 nan 8.190 nan 0.000 0.436 333 A N 3.852 126.672 122.820 0.001 0.000 2.524 333 A HA 0.517 4.842 4.320 0.009 0.000 0.250 333 A C 1.263 178.856 177.584 0.015 0.000 1.078 333 A CA 0.512 52.555 52.037 0.010 0.000 0.761 333 A CB 0.388 19.394 19.000 0.010 0.000 1.012 333 A HN 1.361 nan 8.150 nan 0.000 0.500 334 A N 1.932 124.765 122.820 0.022 0.000 2.238 334 A HA 0.405 4.731 4.320 0.009 0.000 0.210 334 A C 0.908 178.506 177.584 0.022 0.000 1.179 334 A CA 1.041 53.092 52.037 0.023 0.000 0.827 334 A CB -0.933 18.085 19.000 0.030 0.000 0.856 334 A HN 1.817 nan 8.150 nan 0.000 0.488 335 C N -3.071 116.243 119.300 0.023 0.000 3.295 335 C HA 0.547 5.012 4.460 0.009 0.000 0.341 335 C C -0.893 174.110 174.990 0.022 0.000 1.418 335 C CA -1.667 57.365 59.018 0.022 0.000 1.240 335 C CB 0.382 28.137 27.740 0.026 0.000 1.562 335 C HN 0.214 nan 8.230 nan 0.000 0.457 336 N N 0.735 119.447 118.700 0.020 0.000 2.492 336 N HA 0.516 5.261 4.740 0.009 0.000 0.262 336 N C -0.829 174.697 175.510 0.027 0.000 1.202 336 N CA 0.310 53.373 53.050 0.021 0.000 0.926 336 N CB 0.255 38.753 38.487 0.018 0.000 1.078 336 N HN 0.673 nan 8.380 nan 0.000 0.454 337 I N 1.122 121.710 120.570 0.029 0.000 2.436 337 I HA 0.295 4.470 4.170 0.009 0.000 0.289 337 I C 0.599 176.739 176.117 0.038 0.000 1.010 337 I CA -0.812 60.511 61.300 0.038 0.000 1.098 337 I CB 1.960 39.986 38.000 0.043 0.000 1.266 337 I HN 0.221 nan 8.210 nan 0.000 0.434 338 R N 5.702 126.226 120.500 0.041 0.000 2.390 338 R HA 0.210 4.556 4.340 0.009 0.000 0.291 338 R C 0.076 176.404 176.300 0.047 0.000 1.070 338 R CA -0.608 55.515 56.100 0.038 0.000 1.014 338 R CB 0.841 31.163 30.300 0.036 0.000 1.007 338 R HN 0.545 nan 8.270 nan 0.000 0.466 339 K N 2.838 123.263 120.400 0.043 0.000 2.530 339 K HA -0.104 4.222 4.320 0.009 0.000 0.280 339 K C 0.605 177.240 176.600 0.058 0.000 1.004 339 K CA 1.598 57.915 56.287 0.050 0.000 1.071 339 K CB 0.061 32.584 32.500 0.039 0.000 0.876 339 K HN 0.873 nan 8.250 nan 0.000 0.487 340 G N 1.863 110.709 108.800 0.077 0.000 2.225 340 G HA2 -0.313 3.652 3.960 0.009 0.000 0.254 340 G HA3 -0.313 3.652 3.960 0.009 0.000 0.254 340 G C 0.149 175.098 174.900 0.081 0.000 0.988 340 G CA 0.133 45.283 45.100 0.083 0.000 0.625 340 G HN 0.969 nan 8.290 nan 0.000 0.527 341 A N 0.284 123.149 122.820 0.076 0.000 2.371 341 A HA 0.640 4.966 4.320 0.009 0.000 0.257 341 A C 0.630 178.268 177.584 0.091 0.000 1.089 341 A CA 0.199 52.281 52.037 0.074 0.000 0.794 341 A CB 0.277 19.317 19.000 0.066 0.000 1.029 341 A HN 0.544 nan 8.150 nan 0.000 0.488 342 Q N 0.754 120.609 119.800 0.091 0.000 2.361 342 Q HA 0.118 4.463 4.340 0.009 0.000 0.276 342 Q C -0.239 175.840 176.000 0.133 0.000 1.022 342 Q CA -0.057 55.812 55.803 0.111 0.000 0.898 342 Q CB 0.483 29.279 28.738 0.097 0.000 1.246 342 Q HN 0.550 nan 8.270 nan 0.000 0.410 343 I N 3.326 124.003 120.570 0.177 0.000 2.533 343 I HA 0.038 4.213 4.170 0.009 0.000 0.284 343 I C 0.535 176.844 176.117 0.319 0.000 1.109 343 I CA 0.538 61.967 61.300 0.214 0.000 1.412 343 I CB 0.025 38.126 38.000 0.169 0.000 1.396 343 I HN 0.465 nan 8.210 nan 0.000 0.543 344 K N 5.374 125.922 120.400 0.248 0.000 2.139 344 K HA 0.347 4.673 4.320 0.009 0.000 0.243 344 K C 0.789 177.561 176.600 0.288 0.000 0.983 344 K CA -0.873 55.533 56.287 0.198 0.000 0.890 344 K CB 1.701 34.264 32.500 0.104 0.000 1.090 344 K HN 0.306 nan 8.250 nan 0.000 0.445 345 K N 0.367 120.844 120.400 0.129 0.000 2.280 345 K HA -0.118 4.208 4.320 0.009 0.000 0.202 345 K C 1.704 178.391 176.600 0.145 0.000 1.047 345 K CA 1.807 58.184 56.287 0.150 0.000 0.942 345 K CB -0.041 32.444 32.500 -0.025 0.000 0.739 345 K HN 0.708 nan 8.250 nan 0.000 0.457 346 T N -1.465 113.149 114.554 0.099 0.000 3.088 346 T HA -0.013 4.343 4.350 0.009 0.000 0.259 346 T C 1.108 175.855 174.700 0.078 0.000 1.122 346 T CA 0.558 62.702 62.100 0.073 0.000 1.095 346 T CB 0.048 68.945 68.868 0.048 0.000 0.930 346 T HN -0.017 nan 8.240 nan 0.000 0.508 347 D N 1.777 122.239 120.400 0.104 0.000 2.347 347 D HA 0.169 4.814 4.640 0.009 0.000 0.215 347 D C 0.967 177.306 176.300 0.065 0.000 0.976 347 D CA 0.328 54.377 54.000 0.082 0.000 0.884 347 D CB 0.055 40.910 40.800 0.092 0.000 0.915 347 D HN 0.685 nan 8.370 nan 0.000 0.526 348 I N -2.307 118.311 120.570 0.080 0.000 2.693 348 I HA 0.398 4.573 4.170 0.009 0.000 0.303 348 I C 0.266 176.411 176.117 0.047 0.000 1.025 348 I CA -0.988 60.340 61.300 0.048 0.000 1.086 348 I CB 2.138 40.154 38.000 0.026 0.000 1.268 348 I HN -0.404 nan 8.210 nan 0.000 0.440 349 E N 0.000 120.217 120.200 0.029 0.000 2.725 349 E HA 0.000 4.356 4.350 0.009 0.000 0.291 349 E CA 0.000 56.416 56.400 0.026 0.000 0.976 349 E CB 0.000 29.710 29.700 0.017 0.000 0.812 349 E HN 0.000 nan 8.360 nan 0.000 0.440