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 3ll3_1_B DATA FIRST_RESID 1 DATA SEQUENCE LKYIIGXDVG TTATKGVLYD INGKAVASVS KGYPLIQTKV GQAEEDPKLI DATA SEQUENCE FDAVQEIIFD LTQKIDGKIA AISWSSQXHS LIGLGSDDEL LTNSITWADN DATA SEQUENCE CAKSIVQDAK NRGFAQQIYR KTGXPXHPXA PIYKLLWLKN KKTEVFSQAQ DATA SEQUENCE KWIGIKEYII FRLTGKLVTD TTXAAGTGIL NLKTLTWDQE LLDILKIKKE DATA SEQUENCE QLPKIAQPTK VIFPIKTEYV KKLGIDSDTK IILGASDGYL STIGVNAIDS DATA SEQUENCE DHCALNVGTS GAIRTIVDQP KIDPSASYFC YPADKTHYLL GGPVNNGGIV DATA SEQUENCE FNWARQTLFX ADETPQDFLD VAQTAPAGSR NLIFLPYLGG ERAPIWDANA DATA SEQUENCE RGSFVGLTRX HQKPEXARAV IEGIIFNLYD AASNLIKNTK KPVAINATGG DATA SEQUENCE FLKSDFVRQL CANIFNVPIV TXKEQQSGTL AAXFLARQAL GLNQDLSEIG DATA SEQUENCE QFAQADKVYF PNPKEAATYQ KLFPLYCEIR NALAASYGKF S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.822 176.870 -0.080 0.000 1.165 1 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 1 L CB 0.000 42.069 42.059 0.016 0.000 0.961 2 K N 2.480 122.742 120.400 -0.230 0.000 2.203 2 K HA 0.767 5.087 4.320 0.000 0.000 0.251 2 K C -1.623 174.752 176.600 -0.374 0.000 0.944 2 K CA -0.738 55.456 56.287 -0.154 0.000 0.829 2 K CB 2.413 34.860 32.500 -0.088 0.000 1.125 2 K HN 0.220 nan 8.250 nan 0.000 0.430 3 Y N 0.606 120.898 120.300 -0.013 0.000 2.602 3 Y HA 0.541 5.091 4.550 0.000 0.000 0.342 3 Y C -0.144 175.751 175.900 -0.008 0.000 1.029 3 Y CA -1.010 57.087 58.100 -0.005 0.000 1.080 3 Y CB 1.562 40.013 38.460 -0.016 0.000 1.284 3 Y HN 0.275 nan 8.280 nan 0.000 0.485 4 I N 2.637 123.317 120.570 0.183 0.000 2.545 4 I HA 0.417 4.587 4.170 0.000 0.000 0.292 4 I C -1.032 175.172 176.117 0.144 0.000 1.040 4 I CA -0.664 60.696 61.300 0.101 0.000 1.068 4 I CB 1.952 39.965 38.000 0.021 0.000 1.251 4 I HN 0.369 nan 8.210 nan 0.000 0.424 5 I N 4.593 125.186 120.570 0.038 0.000 2.336 5 I HA 0.444 4.614 4.170 0.000 0.000 0.292 5 I C 0.662 176.748 176.117 -0.053 0.000 0.991 5 I CA -0.135 61.158 61.300 -0.013 0.000 1.227 5 I CB 1.588 39.527 38.000 -0.102 0.000 1.366 5 I HN 0.651 nan 8.210 nan 0.000 0.466 9 V N 3.726 123.803 119.914 0.272 0.000 2.276 9 V HA 0.644 4.764 4.120 0.000 0.000 0.249 9 V C 1.436 177.695 176.094 0.274 0.000 1.160 9 V CA 0.261 62.745 62.300 0.306 0.000 1.042 9 V CB 0.393 32.405 31.823 0.315 0.000 1.224 9 V HN 0.554 nan 8.190 nan 0.000 0.496 10 G N 2.846 111.806 108.800 0.267 0.000 2.535 10 G HA2 0.405 4.365 3.960 0.000 0.000 0.303 10 G HA3 0.405 4.365 3.960 0.000 0.000 0.303 10 G C 0.039 175.118 174.900 0.299 0.000 1.237 10 G CA -0.437 44.802 45.100 0.231 0.000 0.986 10 G HN 0.446 nan 8.290 nan 0.000 0.494 11 T N 0.487 115.206 114.554 0.275 0.000 2.928 11 T HA 0.309 4.659 4.350 0.000 0.000 0.305 11 T C 1.658 176.434 174.700 0.128 0.000 1.035 11 T CA 1.550 63.816 62.100 0.276 0.000 1.145 11 T CB 0.563 69.617 68.868 0.310 0.000 0.963 11 T HN 1.580 nan 8.240 nan 0.000 0.545 12 T N -0.307 114.291 114.554 0.074 0.000 10.732 12 T HA -0.252 4.098 4.350 0.000 0.000 0.396 12 T C 0.169 174.425 174.700 -0.739 0.000 1.605 12 T CA 0.978 62.944 62.100 -0.224 0.000 2.571 12 T CB -1.798 67.025 68.868 -0.074 0.000 2.779 12 T HN 1.690 nan 8.240 nan 0.000 1.025 13 A N -0.049 122.412 122.820 -0.599 0.000 2.574 13 A HA 0.714 5.034 4.320 0.000 0.000 0.297 13 A C -0.346 177.173 177.584 -0.108 0.000 1.062 13 A CA -0.050 51.650 52.037 -0.562 0.000 0.686 13 A CB 1.962 20.819 19.000 -0.238 0.000 1.285 13 A HN 0.603 nan 8.150 nan 0.000 0.403 14 T N 1.887 116.494 114.554 0.089 0.000 2.859 14 T HA 0.570 4.920 4.350 0.000 0.000 0.281 14 T C -0.600 174.171 174.700 0.119 0.000 1.005 14 T CA -0.345 61.890 62.100 0.224 0.000 1.025 14 T CB 0.920 70.002 68.868 0.357 0.000 0.977 14 T HN 0.558 nan 8.240 nan 0.000 0.458 15 K N 1.356 121.816 120.400 0.100 0.000 2.426 15 K HA 0.653 4.973 4.320 0.000 0.000 0.254 15 K C -0.144 176.477 176.600 0.035 0.000 0.936 15 K CA -1.041 55.277 56.287 0.051 0.000 0.801 15 K CB 2.177 34.698 32.500 0.035 0.000 1.139 15 K HN 0.649 nan 8.250 nan 0.000 0.424 16 G N 1.339 110.139 108.800 0.000 0.000 2.388 16 G HA2 0.556 4.516 3.960 0.000 0.000 0.330 16 G HA3 0.556 4.516 3.960 0.000 0.000 0.330 16 G C -0.975 173.874 174.900 -0.085 0.000 1.142 16 G CA -0.561 44.513 45.100 -0.043 0.000 0.908 16 G HN 0.315 nan 8.290 nan 0.000 0.473 17 V N 2.589 122.430 119.914 -0.122 0.000 2.588 17 V HA 0.393 4.513 4.120 0.000 0.000 0.304 17 V C -0.643 175.232 176.094 -0.365 0.000 1.042 17 V CA -0.844 61.285 62.300 -0.284 0.000 0.877 17 V CB 1.722 33.306 31.823 -0.398 0.000 0.996 17 V HN 0.684 nan 8.190 nan 0.000 0.425 18 L N 6.082 127.081 121.223 -0.373 0.000 2.264 18 L HA 0.581 4.921 4.340 0.000 0.000 0.289 18 L C -1.101 175.590 176.870 -0.297 0.000 1.044 18 L CA 0.130 54.826 54.840 -0.241 0.000 0.807 18 L CB 0.454 42.394 42.059 -0.198 0.000 1.192 18 L HN 0.538 nan 8.230 nan 0.000 0.425 19 Y N 2.595 122.926 120.300 0.052 0.000 2.387 19 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 19 Y C 0.293 176.290 175.900 0.161 0.000 1.067 19 Y CA -0.974 57.167 58.100 0.069 0.000 1.114 19 Y CB 1.102 39.553 38.460 -0.015 0.000 1.208 19 Y HN 0.734 nan 8.280 nan 0.000 0.458 20 D N 0.651 121.216 120.400 0.275 0.000 2.414 20 D HA 0.017 4.657 4.640 0.000 0.000 0.259 20 D C 0.752 177.025 176.300 -0.044 0.000 1.269 20 D CA -0.317 53.706 54.000 0.039 0.000 1.028 20 D CB 0.684 41.497 40.800 0.022 0.000 1.093 20 D HN 0.459 nan 8.370 nan 0.000 0.545 21 I N -0.489 119.980 120.570 -0.169 0.000 3.001 21 I HA -0.074 4.096 4.170 0.000 0.000 0.268 21 I C 0.636 176.747 176.117 -0.010 0.000 1.267 21 I CA 0.601 61.836 61.300 -0.110 0.000 1.472 21 I CB -0.502 37.411 38.000 -0.145 0.000 1.089 21 I HN 0.251 nan 8.210 nan 0.000 0.468 22 N N 0.688 119.410 118.700 0.037 0.000 2.276 22 N HA 0.207 4.947 4.740 0.000 0.000 0.212 22 N C 1.326 176.983 175.510 0.246 0.000 1.127 22 N CA 0.798 53.926 53.050 0.131 0.000 0.834 22 N CB 0.517 39.058 38.487 0.090 0.000 1.014 22 N HN 0.359 nan 8.380 nan 0.000 0.491 23 G N 0.791 109.674 108.800 0.139 0.000 2.162 23 G HA2 -0.273 3.688 3.960 0.000 0.000 0.260 23 G HA3 -0.273 3.688 3.960 0.000 0.000 0.260 23 G C -0.016 175.022 174.900 0.230 0.000 0.976 23 G CA 0.065 45.199 45.100 0.056 0.000 0.655 23 G HN 0.133 nan 8.290 nan 0.000 0.533 24 K N 0.951 121.491 120.400 0.234 0.000 2.312 24 K HA 0.620 4.940 4.320 0.000 0.000 0.287 24 K C 0.729 177.472 176.600 0.239 0.000 1.062 24 K CA 0.327 56.748 56.287 0.222 0.000 0.934 24 K CB 1.218 33.800 32.500 0.138 0.000 1.027 24 K HN 0.672 nan 8.250 nan 0.000 0.478 25 A N 2.767 125.703 122.820 0.194 0.000 2.492 25 A HA 0.157 4.477 4.320 0.000 0.000 0.254 25 A C 1.172 178.717 177.584 -0.064 0.000 1.091 25 A CA -0.222 51.748 52.037 -0.112 0.000 0.768 25 A CB -0.070 18.812 19.000 -0.197 0.000 1.028 25 A HN 0.580 nan 8.150 nan 0.000 0.498 26 V N -0.627 119.232 119.914 -0.092 0.000 3.635 26 V HA 0.660 4.780 4.120 0.000 0.000 0.266 26 V C 0.597 176.633 176.094 -0.096 0.000 1.316 26 V CA 0.746 63.020 62.300 -0.043 0.000 1.060 26 V CB -1.086 30.758 31.823 0.035 0.000 0.820 26 V HN 1.798 nan 8.190 nan 0.000 0.447 27 A N 0.282 123.009 122.820 -0.155 0.000 2.597 27 A HA 0.855 5.175 4.320 0.000 0.000 0.292 27 A C -0.582 176.897 177.584 -0.175 0.000 1.057 27 A CA 0.212 52.162 52.037 -0.146 0.000 0.674 27 A CB 1.294 20.207 19.000 -0.144 0.000 1.278 27 A HN 1.116 nan 8.150 nan 0.000 0.416 28 S N -0.830 114.792 115.700 -0.130 0.000 2.607 28 S HA 0.896 5.366 4.470 0.000 0.000 0.273 28 S C -1.163 173.391 174.600 -0.076 0.000 1.148 28 S CA -0.696 57.434 58.200 -0.117 0.000 0.833 28 S CB 1.585 64.719 63.200 -0.110 0.000 1.130 28 S HN 1.711 nan 8.310 nan 0.000 0.470 29 V N 1.242 121.122 119.914 -0.057 0.000 2.969 29 V HA 0.866 4.987 4.120 0.000 0.000 0.304 29 V C -0.666 175.422 176.094 -0.009 0.000 1.192 29 V CA -0.402 61.880 62.300 -0.030 0.000 0.962 29 V CB 1.960 33.768 31.823 -0.025 0.000 1.045 29 V HN 1.327 nan 8.190 nan 0.000 0.428 30 S N 3.225 118.926 115.700 0.002 0.000 2.569 30 S HA 0.910 5.380 4.470 0.000 0.000 0.280 30 S C -1.501 173.111 174.600 0.022 0.000 1.111 30 S CA -0.918 57.291 58.200 0.015 0.000 0.887 30 S CB 2.817 66.019 63.200 0.004 0.000 1.095 30 S HN 0.542 nan 8.310 nan 0.000 0.476 31 K N 0.884 121.305 120.400 0.036 0.000 2.501 31 K HA 0.610 4.930 4.320 0.000 0.000 0.252 31 K C -0.050 176.538 176.600 -0.020 0.000 0.934 31 K CA -0.382 55.931 56.287 0.043 0.000 0.797 31 K CB 1.970 34.530 32.500 0.101 0.000 1.270 31 K HN 0.962 nan 8.250 nan 0.000 0.431 32 G N 1.157 109.917 108.800 -0.066 0.000 2.491 32 G HA2 0.708 4.668 3.960 0.000 0.000 0.327 32 G HA3 0.708 4.668 3.960 0.000 0.000 0.327 32 G C -1.268 173.550 174.900 -0.137 0.000 1.189 32 G CA -0.450 44.498 45.100 -0.253 0.000 0.956 32 G HN 0.490 nan 8.290 nan 0.000 0.491 33 Y N -2.233 118.101 120.300 0.057 0.000 2.552 33 Y HA 0.593 5.143 4.550 0.000 0.000 0.337 33 Y C -2.740 173.189 175.900 0.048 0.000 1.094 33 Y CA -2.938 55.195 58.100 0.054 0.000 1.028 33 Y CB 0.485 38.984 38.460 0.065 0.000 1.321 33 Y HN 0.368 nan 8.280 nan 0.000 0.456 34 P HA 0.115 nan 4.420 nan 0.000 0.269 34 P C -0.874 176.503 177.300 0.128 0.000 1.215 34 P CA -0.223 62.945 63.100 0.113 0.000 0.780 34 P CB 0.806 32.561 31.700 0.092 0.000 0.898 35 L N 3.161 124.432 121.223 0.079 0.000 2.326 35 L HA 0.310 4.651 4.340 0.000 0.000 0.278 35 L C -0.239 176.655 176.870 0.041 0.000 1.092 35 L CA -0.062 54.815 54.840 0.061 0.000 0.810 35 L CB 0.246 42.322 42.059 0.028 0.000 1.153 35 L HN 0.262 nan 8.230 nan 0.000 0.439 36 I N 5.143 125.732 120.570 0.032 0.000 2.287 36 I HA 0.216 4.386 4.170 0.000 0.000 0.290 36 I C -0.330 175.789 176.117 0.003 0.000 1.069 36 I CA -0.082 61.231 61.300 0.022 0.000 1.237 36 I CB 0.193 38.208 38.000 0.025 0.000 1.418 36 I HN 0.571 nan 8.210 nan 0.000 0.481 37 Q N 4.347 124.147 119.800 0.001 0.000 2.700 37 Q HA 0.153 4.493 4.340 0.000 0.000 0.249 37 Q C 1.084 177.082 176.000 -0.003 0.000 1.033 37 Q CA -0.284 55.512 55.803 -0.012 0.000 0.804 37 Q CB 1.316 30.043 28.738 -0.018 0.000 1.164 37 Q HN 0.766 nan 8.270 nan 0.000 0.500 38 T N -1.308 113.247 114.554 0.002 0.000 2.942 38 T HA -0.062 4.288 4.350 0.000 0.000 0.265 38 T C 0.691 175.393 174.700 0.004 0.000 1.062 38 T CA 0.786 62.891 62.100 0.008 0.000 1.139 38 T CB 0.061 68.939 68.868 0.017 0.000 0.883 38 T HN 0.458 nan 8.240 nan 0.000 0.468 39 K N 0.872 121.270 120.400 -0.004 0.000 2.372 39 K HA 0.666 4.986 4.320 0.000 0.000 0.251 39 K C -0.536 176.048 176.600 -0.026 0.000 1.055 39 K CA -1.087 55.195 56.287 -0.009 0.000 0.879 39 K CB 1.736 34.235 32.500 -0.002 0.000 1.384 39 K HN 0.014 nan 8.250 nan 0.000 0.465 40 V N -1.297 118.600 119.914 -0.028 0.000 2.740 40 V HA 0.419 4.539 4.120 0.000 0.000 0.303 40 V C 1.027 177.080 176.094 -0.068 0.000 1.054 40 V CA 0.802 63.077 62.300 -0.042 0.000 1.106 40 V CB -0.246 31.556 31.823 -0.034 0.000 0.957 40 V HN 1.176 nan 8.190 nan 0.000 0.486 41 G N 2.252 111.001 108.800 -0.085 0.000 2.253 41 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 41 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 41 G C 0.406 175.221 174.900 -0.140 0.000 0.998 41 G CA 0.626 45.654 45.100 -0.121 0.000 0.621 41 G HN 1.336 nan 8.290 nan 0.000 0.524 42 Q N 0.555 120.288 119.800 -0.111 0.000 2.288 42 Q HA 0.615 4.955 4.340 0.000 0.000 0.254 42 Q C -0.209 175.730 176.000 -0.101 0.000 0.932 42 Q CA 0.243 55.983 55.803 -0.105 0.000 0.902 42 Q CB 0.932 29.632 28.738 -0.063 0.000 1.203 42 Q HN 1.180 nan 8.270 nan 0.000 0.415 43 A N 4.938 127.691 122.820 -0.111 0.000 2.768 43 A HA 0.376 4.696 4.320 0.000 0.000 0.299 43 A C -1.290 176.251 177.584 -0.072 0.000 1.171 43 A CA -0.651 51.319 52.037 -0.112 0.000 0.759 43 A CB 0.856 19.732 19.000 -0.206 0.000 1.267 43 A HN 0.840 nan 8.150 nan 0.000 0.421 44 E N 1.218 121.402 120.200 -0.026 0.000 2.320 44 E HA 0.617 4.968 4.350 0.000 0.000 0.264 44 E C -0.810 175.807 176.600 0.028 0.000 0.923 44 E CA -0.845 55.556 56.400 0.003 0.000 0.796 44 E CB 2.218 31.925 29.700 0.012 0.000 1.262 44 E HN 0.775 nan 8.360 nan 0.000 0.428 45 E N 0.773 120.992 120.200 0.032 0.000 2.367 45 E HA 0.272 4.622 4.350 0.000 0.000 0.273 45 E C -1.320 175.271 176.600 -0.015 0.000 0.903 45 E CA -0.934 55.491 56.400 0.041 0.000 0.764 45 E CB 1.708 31.467 29.700 0.098 0.000 1.252 45 E HN 0.238 nan 8.360 nan 0.000 0.446 46 D N 2.147 122.536 120.400 -0.019 0.000 2.336 46 D HA 0.149 4.789 4.640 0.000 0.000 0.249 46 D C -1.697 174.542 176.300 -0.101 0.000 1.213 46 D CA -2.441 51.530 54.000 -0.048 0.000 0.870 46 D CB 1.410 42.207 40.800 -0.005 0.000 1.076 46 D HN 0.102 nan 8.370 nan 0.000 0.483 47 P HA -0.092 nan 4.420 nan 0.000 0.220 47 P C 0.926 178.238 177.300 0.020 0.000 1.148 47 P CA 1.162 64.134 63.100 -0.213 0.000 0.803 47 P CB 0.356 31.653 31.700 -0.672 0.000 0.782 48 K N -0.870 119.557 120.400 0.045 0.000 2.057 48 K HA -0.060 4.260 4.320 0.000 0.000 0.206 48 K C 1.972 178.671 176.600 0.164 0.000 1.050 48 K CA 0.885 57.295 56.287 0.205 0.000 0.935 48 K CB -0.693 31.896 32.500 0.147 0.000 0.715 48 K HN 0.056 nan 8.250 nan 0.000 0.439 49 L N 1.346 122.606 121.223 0.062 0.000 2.012 49 L HA -0.193 4.147 4.340 0.000 0.000 0.210 49 L C 2.263 179.117 176.870 -0.027 0.000 1.073 49 L CA 1.758 56.621 54.840 0.038 0.000 0.748 49 L CB -0.814 41.266 42.059 0.034 0.000 0.891 49 L HN 0.245 nan 8.230 nan 0.000 0.431 50 I N -1.303 119.148 120.570 -0.198 0.000 2.163 50 I HA -0.384 3.786 4.170 0.000 0.000 0.243 50 I C 2.536 178.666 176.117 0.022 0.000 1.085 50 I CA 1.428 62.512 61.300 -0.359 0.000 1.347 50 I CB -0.416 37.312 38.000 -0.452 0.000 1.044 50 I HN 0.125 nan 8.210 nan 0.000 0.408 51 F N 1.933 121.893 119.950 0.017 0.000 2.171 51 F HA -0.258 4.269 4.527 0.000 0.000 0.300 51 F C 2.129 177.967 175.800 0.064 0.000 1.090 51 F CA 1.534 59.569 58.000 0.058 0.000 1.293 51 F CB -0.100 38.952 39.000 0.087 0.000 1.013 51 F HN 0.078 nan 8.300 nan 0.000 0.486 52 D N 0.739 121.130 120.400 -0.015 0.000 2.104 52 D HA -0.212 4.428 4.640 0.000 0.000 0.194 52 D C 2.401 178.662 176.300 -0.065 0.000 0.994 52 D CA 1.550 55.504 54.000 -0.077 0.000 0.830 52 D CB -0.720 40.101 40.800 0.035 0.000 0.959 52 D HN 0.387 nan 8.370 nan 0.000 0.452 53 A N 0.577 123.416 122.820 0.032 0.000 1.908 53 A HA -0.172 4.149 4.320 0.000 0.000 0.218 53 A C 2.570 180.194 177.584 0.066 0.000 1.181 53 A CA 1.465 53.563 52.037 0.102 0.000 0.627 53 A CB -0.857 18.299 19.000 0.261 0.000 0.818 53 A HN 0.158 nan 8.150 nan 0.000 0.445 54 V N 0.041 119.977 119.914 0.037 0.000 2.287 54 V HA -0.357 3.764 4.120 0.000 0.000 0.248 54 V C 2.699 178.776 176.094 -0.028 0.000 1.053 54 V CA 2.409 64.747 62.300 0.064 0.000 1.027 54 V CB -0.928 30.990 31.823 0.158 0.000 0.646 54 V HN 0.677 nan 8.190 nan 0.000 0.447 55 Q N -0.460 119.213 119.800 -0.212 0.000 2.050 55 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 55 Q C 2.286 178.291 176.000 0.009 0.000 0.980 55 Q CA 1.927 57.643 55.803 -0.144 0.000 0.840 55 Q CB -0.256 28.331 28.738 -0.252 0.000 0.898 55 Q HN 0.704 nan 8.270 nan 0.000 0.424 56 E N 0.714 120.917 120.200 0.004 0.000 2.038 56 E HA -0.208 4.142 4.350 0.000 0.000 0.195 56 E C 2.089 178.759 176.600 0.118 0.000 1.000 56 E CA 1.169 57.612 56.400 0.072 0.000 0.803 56 E CB -0.242 29.489 29.700 0.052 0.000 0.750 56 E HN 0.349 nan 8.360 nan 0.000 0.448 57 I N 1.087 121.702 120.570 0.076 0.000 2.118 57 I HA -0.319 3.851 4.170 0.000 0.000 0.241 57 I C 2.497 178.638 176.117 0.040 0.000 1.070 57 I CA 1.265 62.598 61.300 0.054 0.000 1.327 57 I CB -0.313 37.717 38.000 0.050 0.000 1.034 57 I HN 0.122 nan 8.210 nan 0.000 0.405 58 I N -0.179 120.422 120.570 0.052 0.000 2.226 58 I HA -0.322 3.848 4.170 0.000 0.000 0.245 58 I C 2.526 178.676 176.117 0.056 0.000 1.100 58 I CA 1.490 62.810 61.300 0.033 0.000 1.374 58 I CB -0.388 37.644 38.000 0.054 0.000 1.057 58 I HN 0.162 nan 8.210 nan 0.000 0.413 59 F N 2.250 122.188 119.950 -0.020 0.000 2.102 59 F HA -0.275 4.252 4.527 0.000 0.000 0.298 59 F C 2.112 177.893 175.800 -0.031 0.000 1.105 59 F CA 1.901 59.890 58.000 -0.018 0.000 1.239 59 F CB -0.337 38.657 39.000 -0.011 0.000 0.991 59 F HN 0.076 nan 8.300 nan 0.000 0.474 60 D N 0.574 120.997 120.400 0.039 0.000 2.123 60 D HA -0.191 4.449 4.640 0.000 0.000 0.196 60 D C 2.441 178.641 176.300 -0.167 0.000 0.992 60 D CA 1.611 55.572 54.000 -0.066 0.000 0.833 60 D CB -0.571 40.245 40.800 0.027 0.000 0.954 60 D HN 0.336 nan 8.370 nan 0.000 0.455 61 L N 0.663 121.804 121.223 -0.137 0.000 2.056 61 L HA -0.147 4.193 4.340 0.000 0.000 0.207 61 L C 2.655 179.387 176.870 -0.230 0.000 1.078 61 L CA 1.600 56.340 54.840 -0.167 0.000 0.749 61 L CB -0.930 41.047 42.059 -0.137 0.000 0.901 61 L HN 0.166 nan 8.230 nan 0.000 0.433 62 T N -3.580 110.824 114.554 -0.249 0.000 2.833 62 T HA -0.207 4.143 4.350 0.000 0.000 0.269 62 T C 1.755 176.257 174.700 -0.329 0.000 1.054 62 T CA 0.784 62.721 62.100 -0.272 0.000 1.135 62 T CB -0.244 68.480 68.868 -0.241 0.000 0.869 62 T HN 0.245 nan 8.240 nan 0.000 0.466 63 Q N 0.901 120.447 119.800 -0.424 0.000 2.500 63 Q HA 0.103 4.443 4.340 0.000 0.000 0.213 63 Q C 1.851 177.710 176.000 -0.236 0.000 0.974 63 Q CA 0.745 56.329 55.803 -0.365 0.000 0.918 63 Q CB -0.117 28.370 28.738 -0.418 0.000 0.980 63 Q HN 0.657 nan 8.270 nan 0.000 0.505 64 K N 0.335 120.594 120.400 -0.236 0.000 2.379 64 K HA 0.099 4.419 4.320 0.000 0.000 0.194 64 K C 0.565 177.032 176.600 -0.222 0.000 1.031 64 K CA 0.239 56.405 56.287 -0.201 0.000 1.037 64 K CB 0.407 32.789 32.500 -0.196 0.000 0.824 64 K HN 0.147 nan 8.250 nan 0.000 0.516 65 I N -3.326 117.084 120.570 -0.266 0.000 3.074 65 I HA 0.329 4.499 4.170 0.000 0.000 0.310 65 I C -1.162 174.855 176.117 -0.167 0.000 1.153 65 I CA -1.195 59.938 61.300 -0.280 0.000 0.993 65 I CB 1.634 39.256 38.000 -0.630 0.000 1.237 65 I HN -0.321 nan 8.210 nan 0.000 0.443 66 D N 2.051 122.405 120.400 -0.078 0.000 2.473 66 D HA 0.733 5.373 4.640 0.000 0.000 0.226 66 D C -0.121 176.216 176.300 0.063 0.000 1.089 66 D CA 0.311 54.301 54.000 -0.016 0.000 0.883 66 D CB 0.732 41.531 40.800 -0.002 0.000 1.029 66 D HN 1.045 nan 8.370 nan 0.000 0.517 67 G N 2.116 110.957 108.800 0.067 0.000 2.340 67 G HA2 0.257 4.217 3.960 0.000 0.000 0.299 67 G HA3 0.257 4.217 3.960 0.000 0.000 0.299 67 G C -1.266 173.702 174.900 0.113 0.000 1.291 67 G CA -0.895 44.294 45.100 0.148 0.000 0.841 67 G HN 0.243 nan 8.290 nan 0.000 0.500 68 K N 0.067 120.546 120.400 0.132 0.000 2.110 68 K HA 0.537 4.857 4.320 0.000 0.000 0.263 68 K C -0.387 176.291 176.600 0.131 0.000 0.975 68 K CA -0.803 55.539 56.287 0.091 0.000 0.895 68 K CB 1.938 34.470 32.500 0.054 0.000 1.060 68 K HN 0.197 nan 8.250 nan 0.000 0.448 69 I N 2.992 123.611 120.570 0.081 0.000 2.322 69 I HA 0.041 4.211 4.170 0.000 0.000 0.292 69 I C 1.217 177.365 176.117 0.051 0.000 1.060 69 I CA 0.215 61.561 61.300 0.077 0.000 1.309 69 I CB 0.298 38.321 38.000 0.039 0.000 1.415 69 I HN 0.825 nan 8.210 nan 0.000 0.492 70 A N 5.566 128.411 122.820 0.041 0.000 2.014 70 A HA 0.442 4.762 4.320 0.000 0.000 0.218 70 A C 1.047 178.631 177.584 0.001 0.000 1.163 70 A CA 1.158 53.200 52.037 0.008 0.000 0.652 70 A CB 0.136 19.126 19.000 -0.016 0.000 0.808 70 A HN 0.816 nan 8.150 nan 0.000 0.449 71 A N -1.449 121.372 122.820 0.001 0.000 2.597 71 A HA 0.641 4.961 4.320 0.000 0.000 0.292 71 A C -1.351 176.212 177.584 -0.035 0.000 1.057 71 A CA -0.464 51.568 52.037 -0.010 0.000 0.674 71 A CB 0.572 19.553 19.000 -0.031 0.000 1.278 71 A HN 0.258 nan 8.150 nan 0.000 0.416 72 I N 1.307 121.846 120.570 -0.051 0.000 2.447 72 I HA 0.520 4.690 4.170 0.000 0.000 0.287 72 I C 0.109 176.039 176.117 -0.313 0.000 1.023 72 I CA -0.385 60.797 61.300 -0.197 0.000 1.083 72 I CB 1.987 39.887 38.000 -0.165 0.000 1.245 72 I HN 0.554 nan 8.210 nan 0.000 0.434 73 S N 4.840 120.267 115.700 -0.455 0.000 2.648 73 S HA 0.717 5.187 4.470 0.000 0.000 0.305 73 S C -1.886 172.363 174.600 -0.586 0.000 1.094 73 S CA -0.425 57.565 58.200 -0.349 0.000 0.983 73 S CB 1.188 64.316 63.200 -0.121 0.000 1.101 73 S HN 0.428 nan 8.310 nan 0.000 0.514 74 W N 1.143 122.479 121.300 0.061 0.000 2.739 74 W HA 0.600 5.260 4.660 0.000 0.000 0.331 74 W C -0.211 176.353 176.519 0.074 0.000 1.049 74 W CA -0.562 56.827 57.345 0.072 0.000 1.234 74 W CB 1.752 31.255 29.460 0.072 0.000 1.404 74 W HN 0.519 nan 8.180 nan 0.000 0.477 75 S N 2.428 118.296 115.700 0.280 0.000 2.519 75 S HA 0.742 5.212 4.470 0.000 0.000 0.309 75 S C -0.899 173.833 174.600 0.220 0.000 1.100 75 S CA -0.362 57.962 58.200 0.205 0.000 1.059 75 S CB 1.225 64.509 63.200 0.139 0.000 1.008 75 S HN 0.385 nan 8.310 nan 0.000 0.478 76 S N 3.334 119.140 115.700 0.176 0.000 2.548 76 S HA 0.472 4.942 4.470 0.000 0.000 0.286 76 S C -0.288 174.374 174.600 0.103 0.000 1.098 76 S CA -0.799 57.498 58.200 0.161 0.000 0.930 76 S CB 1.327 64.615 63.200 0.147 0.000 1.070 76 S HN 0.931 nan 8.310 nan 0.000 0.480 80 S N 1.550 117.373 115.700 0.205 0.000 2.584 80 S HA 0.407 4.877 4.470 0.000 0.000 0.270 80 S C 0.180 174.861 174.600 0.135 0.000 1.346 80 S CA -0.457 57.844 58.200 0.169 0.000 1.018 80 S CB 1.850 65.132 63.200 0.137 0.000 0.899 80 S HN 0.222 nan 8.310 nan 0.000 0.542 81 L N 2.089 123.387 121.223 0.126 0.000 2.476 81 L HA 0.677 5.017 4.340 0.000 0.000 0.269 81 L C -1.510 175.462 176.870 0.169 0.000 0.965 81 L CA -0.448 54.478 54.840 0.143 0.000 0.845 81 L CB 1.322 43.448 42.059 0.112 0.000 1.259 81 L HN 0.882 nan 8.230 nan 0.000 0.403 82 I N 3.696 124.379 120.570 0.189 0.000 2.545 82 I HA 0.701 4.871 4.170 0.000 0.000 0.292 82 I C 0.297 176.509 176.117 0.158 0.000 1.040 82 I CA -0.697 60.674 61.300 0.118 0.000 1.068 82 I CB 2.330 40.308 38.000 -0.037 0.000 1.251 82 I HN 0.739 nan 8.210 nan 0.000 0.424 83 G N 6.250 115.053 108.800 0.005 0.000 2.372 83 G HA2 0.724 4.684 3.960 0.000 0.000 0.323 83 G HA3 0.724 4.684 3.960 0.000 0.000 0.323 83 G C -0.903 173.741 174.900 -0.428 0.000 1.152 83 G CA -0.482 44.298 45.100 -0.534 0.000 0.906 83 G HN 0.397 nan 8.290 nan 0.000 0.460 84 L N 1.864 122.795 121.223 -0.487 0.000 2.322 84 L HA 0.635 4.975 4.340 0.000 0.000 0.279 84 L C 1.165 177.821 176.870 -0.356 0.000 1.036 84 L CA -0.932 53.705 54.840 -0.338 0.000 0.807 84 L CB 1.807 43.685 42.059 -0.303 0.000 1.226 84 L HN 0.632 nan 8.230 nan 0.000 0.433 85 G N -0.026 108.633 108.800 -0.235 0.000 2.563 85 G HA2 0.233 4.193 3.960 0.000 0.000 0.283 85 G HA3 0.233 4.193 3.960 0.000 0.000 0.283 85 G C 0.928 175.728 174.900 -0.166 0.000 1.309 85 G CA 0.153 45.133 45.100 -0.200 0.000 1.022 85 G HN 0.733 nan 8.290 nan 0.000 0.501 86 S N -0.554 115.067 115.700 -0.132 0.000 2.442 86 S HA -0.154 4.316 4.470 0.000 0.000 0.236 86 S C 1.442 176.000 174.600 -0.069 0.000 1.007 86 S CA 1.674 59.812 58.200 -0.103 0.000 0.965 86 S CB -0.197 62.953 63.200 -0.084 0.000 0.773 86 S HN 0.664 nan 8.310 nan 0.000 0.504 87 D N 0.523 120.890 120.400 -0.056 0.000 2.340 87 D HA 0.068 4.708 4.640 0.000 0.000 0.220 87 D C -0.018 176.282 176.300 -0.000 0.000 1.039 87 D CA 0.423 54.409 54.000 -0.024 0.000 0.866 87 D CB -0.593 40.196 40.800 -0.018 0.000 0.913 87 D HN 0.226 nan 8.370 nan 0.000 0.523 88 D N -0.990 119.393 120.400 -0.027 0.000 3.028 88 D HA -0.190 4.450 4.640 0.000 0.000 0.207 88 D C 0.067 176.394 176.300 0.046 0.000 1.100 88 D CA 1.074 55.075 54.000 0.003 0.000 0.995 88 D CB -1.200 39.691 40.800 0.153 0.000 1.108 88 D HN 0.442 nan 8.370 nan 0.000 0.421 89 E N 0.139 120.347 120.200 0.013 0.000 2.345 89 E HA 0.441 4.791 4.350 0.000 0.000 0.259 89 E C 0.154 176.740 176.600 -0.024 0.000 1.117 89 E CA -0.445 55.971 56.400 0.026 0.000 0.913 89 E CB 0.582 30.289 29.700 0.011 0.000 1.057 89 E HN 0.218 nan 8.360 nan 0.000 0.432 90 L N 4.282 125.492 121.223 -0.022 0.000 2.462 90 L HA 0.059 4.399 4.340 0.000 0.000 0.272 90 L C 1.150 177.970 176.870 -0.083 0.000 1.166 90 L CA 0.053 54.840 54.840 -0.087 0.000 0.880 90 L CB 0.207 42.192 42.059 -0.123 0.000 1.142 90 L HN 0.606 nan 8.230 nan 0.000 0.473 91 L N 2.201 123.356 121.223 -0.114 0.000 2.307 91 L HA 0.077 4.417 4.340 0.000 0.000 0.211 91 L C 0.992 177.843 176.870 -0.032 0.000 1.099 91 L CA 0.531 55.319 54.840 -0.086 0.000 0.816 91 L CB 0.121 42.093 42.059 -0.145 0.000 0.952 91 L HN 0.834 nan 8.230 nan 0.000 0.455 92 T N -4.611 109.924 114.554 -0.031 0.000 2.838 92 T HA 0.373 4.723 4.350 0.000 0.000 0.292 92 T C -0.247 174.441 174.700 -0.020 0.000 1.113 92 T CA -0.946 61.169 62.100 0.024 0.000 1.008 92 T CB 1.923 70.861 68.868 0.117 0.000 1.259 92 T HN -0.191 nan 8.240 nan 0.000 0.520 93 N N 0.621 119.323 118.700 0.003 0.000 2.379 93 N HA 0.291 5.031 4.740 0.000 0.000 0.260 93 N C -0.158 175.341 175.510 -0.017 0.000 1.254 93 N CA -0.435 52.598 53.050 -0.029 0.000 0.958 93 N CB 1.181 39.666 38.487 -0.004 0.000 1.208 93 N HN 0.711 nan 8.380 nan 0.000 0.532 94 S N 0.616 116.292 115.700 -0.040 0.000 2.443 94 S HA 0.205 4.675 4.470 0.000 0.000 0.284 94 S C 0.219 174.840 174.600 0.034 0.000 1.206 94 S CA -0.548 57.649 58.200 -0.004 0.000 1.074 94 S CB -0.817 62.373 63.200 -0.015 0.000 0.963 94 S HN 0.267 nan 8.310 nan 0.000 0.501 95 I N 6.285 126.892 120.570 0.062 0.000 2.278 95 I HA 0.116 4.286 4.170 0.000 0.000 0.296 95 I C 1.367 177.521 176.117 0.062 0.000 1.121 95 I CA -0.518 60.814 61.300 0.054 0.000 1.267 95 I CB 0.135 38.179 38.000 0.074 0.000 1.447 95 I HN 0.620 nan 8.210 nan 0.000 0.509 96 T N 3.227 117.798 114.554 0.028 0.000 2.748 96 T HA -0.034 4.317 4.350 0.000 0.000 0.304 96 T C 1.460 176.193 174.700 0.055 0.000 1.041 96 T CA -0.513 61.618 62.100 0.051 0.000 1.033 96 T CB 0.762 69.596 68.868 -0.055 0.000 0.995 96 T HN 0.744 nan 8.240 nan 0.000 0.536 97 W N 0.435 121.829 121.300 0.158 0.000 2.364 97 W HA -0.050 4.610 4.660 0.000 0.000 0.281 97 W C 1.675 178.282 176.519 0.145 0.000 1.219 97 W CA 0.825 58.287 57.345 0.195 0.000 1.220 97 W CB -1.397 28.242 29.460 0.299 0.000 1.127 97 W HN 0.764 nan 8.180 nan 0.000 0.556 98 A N 0.790 122.966 122.820 -1.074 0.000 2.119 98 A HA -0.087 4.233 4.320 0.000 0.000 0.216 98 A C 0.968 178.291 177.584 -0.434 0.000 1.152 98 A CA 0.781 52.135 52.037 -1.138 0.000 0.708 98 A CB -0.749 17.467 19.000 -1.306 0.000 0.805 98 A HN 0.214 nan 8.150 nan 0.000 0.460 99 D N -0.088 120.143 120.400 -0.282 0.000 2.425 99 D HA 0.006 4.646 4.640 0.000 0.000 0.247 99 D C -0.075 176.115 176.300 -0.184 0.000 1.147 99 D CA 0.165 54.046 54.000 -0.197 0.000 0.879 99 D CB 0.489 41.201 40.800 -0.148 0.000 1.179 99 D HN 0.131 nan 8.370 nan 0.000 0.456 100 N N 1.513 120.083 118.700 -0.216 0.000 2.230 100 N HA -0.023 4.718 4.740 0.000 0.000 0.202 100 N C 1.762 177.066 175.510 -0.343 0.000 1.119 100 N CA -0.126 52.783 53.050 -0.234 0.000 0.851 100 N CB -0.167 38.207 38.487 -0.189 0.000 0.990 100 N HN 0.556 nan 8.380 nan 0.000 0.497 101 C N -1.012 117.999 119.300 -0.482 0.000 2.396 101 C HA -0.075 4.385 4.460 0.000 0.000 0.277 101 C C 2.127 176.541 174.990 -0.960 0.000 1.231 101 C CA 0.864 59.345 59.018 -0.896 0.000 1.775 101 C CB -1.490 25.369 27.740 -1.469 0.000 2.036 101 C HN 0.355 nan 8.230 nan 0.000 0.484 102 A N 1.749 124.218 122.820 -0.585 0.000 2.307 102 A HA 0.141 4.461 4.320 0.000 0.000 0.218 102 A C 2.218 179.662 177.584 -0.233 0.000 1.228 102 A CA 0.785 52.625 52.037 -0.328 0.000 0.857 102 A CB -0.516 18.435 19.000 -0.082 0.000 0.897 102 A HN 0.763 nan 8.150 nan 0.000 0.495 103 K N 0.534 120.772 120.400 -0.269 0.000 2.103 103 K HA -0.121 4.199 4.320 0.000 0.000 0.207 103 K C 1.448 177.948 176.600 -0.166 0.000 1.048 103 K CA 2.219 58.366 56.287 -0.234 0.000 0.930 103 K CB -0.792 31.581 32.500 -0.212 0.000 0.716 103 K HN 0.233 nan 8.250 nan 0.000 0.444 104 S N 1.048 116.683 115.700 -0.109 0.000 2.368 104 S HA -0.038 4.432 4.470 0.000 0.000 0.224 104 S C 2.048 176.636 174.600 -0.020 0.000 1.029 104 S CA 1.140 59.314 58.200 -0.044 0.000 0.988 104 S CB -0.243 62.962 63.200 0.008 0.000 0.838 104 S HN 0.240 nan 8.310 nan 0.000 0.462 105 I N 1.127 121.704 120.570 0.011 0.000 2.286 105 I HA -0.116 4.054 4.170 0.000 0.000 0.248 105 I C 2.118 178.230 176.117 -0.008 0.000 1.115 105 I CA 0.862 62.202 61.300 0.067 0.000 1.392 105 I CB -0.486 37.617 38.000 0.172 0.000 1.065 105 I HN 0.103 nan 8.210 nan 0.000 0.418 106 V N -0.265 119.533 119.914 -0.193 0.000 2.358 106 V HA -0.282 3.838 4.120 0.000 0.000 0.246 106 V C 2.459 178.428 176.094 -0.209 0.000 1.047 106 V CA 1.669 63.719 62.300 -0.417 0.000 1.035 106 V CB -0.641 30.796 31.823 -0.643 0.000 0.658 106 V HN 0.397 nan 8.190 nan 0.000 0.452 107 Q N 0.600 120.316 119.800 -0.141 0.000 2.061 107 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 107 Q C 1.870 177.850 176.000 -0.034 0.000 0.984 107 Q CA 2.197 57.951 55.803 -0.082 0.000 0.846 107 Q CB -0.611 28.089 28.738 -0.063 0.000 0.902 107 Q HN 0.638 nan 8.270 nan 0.000 0.421 108 D N -0.293 120.103 120.400 -0.006 0.000 2.104 108 D HA -0.153 4.487 4.640 0.000 0.000 0.194 108 D C 1.648 177.990 176.300 0.069 0.000 0.994 108 D CA 1.689 55.707 54.000 0.030 0.000 0.830 108 D CB -0.518 40.307 40.800 0.042 0.000 0.959 108 D HN 0.401 nan 8.370 nan 0.000 0.452 109 A N 0.769 123.658 122.820 0.114 0.000 1.978 109 A HA -0.227 4.093 4.320 0.000 0.000 0.220 109 A C 2.086 179.753 177.584 0.138 0.000 1.170 109 A CA 1.690 53.862 52.037 0.226 0.000 0.636 109 A CB -0.473 18.734 19.000 0.345 0.000 0.810 109 A HN 0.153 nan 8.150 nan 0.000 0.448 110 K N -0.553 119.869 120.400 0.037 0.000 2.103 110 K HA -0.124 4.197 4.320 0.000 0.000 0.204 110 K C 1.554 178.165 176.600 0.017 0.000 1.052 110 K CA 1.245 57.532 56.287 0.001 0.000 0.945 110 K CB -0.122 32.345 32.500 -0.054 0.000 0.722 110 K HN 0.443 nan 8.250 nan 0.000 0.443 111 N N 0.861 119.574 118.700 0.022 0.000 2.188 111 N HA -0.109 4.632 4.740 0.000 0.000 0.184 111 N C 1.422 176.954 175.510 0.037 0.000 1.018 111 N CA 1.076 54.139 53.050 0.021 0.000 0.858 111 N CB -0.076 38.419 38.487 0.014 0.000 0.989 111 N HN 0.207 nan 8.380 nan 0.000 0.426 112 R N -0.206 120.332 120.500 0.063 0.000 2.275 112 R HA 0.123 4.463 4.340 0.000 0.000 0.199 112 R C 0.938 177.296 176.300 0.096 0.000 0.989 112 R CA 0.581 56.724 56.100 0.071 0.000 1.016 112 R CB 0.141 30.488 30.300 0.078 0.000 0.918 112 R HN 0.240 nan 8.270 nan 0.000 0.473 113 G N 0.496 109.359 108.800 0.106 0.000 2.141 113 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 113 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 113 G C 0.421 175.431 174.900 0.183 0.000 0.982 113 G CA 0.148 45.312 45.100 0.106 0.000 0.662 113 G HN 0.395 nan 8.290 nan 0.000 0.527 114 F N 1.527 121.502 119.950 0.042 0.000 2.219 114 F HA 0.445 4.972 4.527 0.000 0.000 0.294 114 F C 2.498 178.355 175.800 0.096 0.000 1.086 114 F CA 1.645 59.681 58.000 0.059 0.000 1.330 114 F CB -0.645 38.390 39.000 0.060 0.000 1.047 114 F HN 0.293 nan 8.300 nan 0.000 0.495 115 A N 0.216 123.035 122.820 -0.001 0.000 1.908 115 A HA -0.266 4.054 4.320 0.000 0.000 0.218 115 A C 2.018 179.587 177.584 -0.025 0.000 1.181 115 A CA 2.046 54.067 52.037 -0.027 0.000 0.627 115 A CB -0.857 18.152 19.000 0.016 0.000 0.818 115 A HN 0.507 nan 8.150 nan 0.000 0.445 116 Q N -0.732 119.071 119.800 0.005 0.000 2.084 116 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 116 Q C 2.215 178.250 176.000 0.057 0.000 0.978 116 Q CA 1.886 57.711 55.803 0.037 0.000 0.844 116 Q CB -0.339 28.419 28.738 0.033 0.000 0.898 116 Q HN 0.855 nan 8.270 nan 0.000 0.426 117 Q N 0.199 120.016 119.800 0.028 0.000 2.084 117 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 117 Q C 1.949 177.922 176.000 -0.045 0.000 0.978 117 Q CA 1.243 57.063 55.803 0.030 0.000 0.844 117 Q CB -0.104 28.717 28.738 0.137 0.000 0.898 117 Q HN 0.444 nan 8.270 nan 0.000 0.426 118 I N 0.007 120.464 120.570 -0.188 0.000 2.208 118 I HA -0.300 3.870 4.170 0.000 0.000 0.245 118 I C 2.238 178.333 176.117 -0.037 0.000 1.097 118 I CA 1.337 62.517 61.300 -0.201 0.000 1.363 118 I CB -0.411 37.360 38.000 -0.381 0.000 1.051 118 I HN 0.345 nan 8.210 nan 0.000 0.413 119 Y N 1.683 121.925 120.300 -0.098 0.000 2.145 119 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 119 Y C 2.735 178.609 175.900 -0.043 0.000 1.145 119 Y CA 1.576 59.637 58.100 -0.066 0.000 1.148 119 Y CB -0.399 37.999 38.460 -0.104 0.000 0.981 119 Y HN -0.062 nan 8.280 nan 0.000 0.507 120 R N 0.148 120.585 120.500 -0.106 0.000 2.105 120 R HA -0.173 4.167 4.340 0.000 0.000 0.239 120 R C 2.194 178.400 176.300 -0.155 0.000 1.135 120 R CA 1.939 57.943 56.100 -0.161 0.000 0.967 120 R CB -0.064 30.215 30.300 -0.034 0.000 0.861 120 R HN 0.338 nan 8.270 nan 0.000 0.442 121 K N -1.562 118.781 120.400 -0.094 0.000 2.137 121 K HA -0.025 4.296 4.320 0.000 0.000 0.202 121 K C 1.687 178.259 176.600 -0.047 0.000 1.052 121 K CA 1.613 57.869 56.287 -0.050 0.000 0.961 121 K CB 0.413 32.907 32.500 -0.011 0.000 0.741 121 K HN 0.282 nan 8.250 nan 0.000 0.452 122 T N -3.374 111.145 114.554 -0.058 0.000 2.986 122 T HA 0.308 4.658 4.350 0.000 0.000 0.264 122 T C 0.747 175.474 174.700 0.045 0.000 0.964 122 T CA 0.194 62.300 62.100 0.010 0.000 0.895 122 T CB 0.757 69.649 68.868 0.040 0.000 1.163 122 T HN 0.289 nan 8.240 nan 0.000 0.517 131 P HA -0.219 nan 4.420 nan 0.000 0.217 131 P C 1.644 178.904 177.300 -0.066 0.000 1.158 131 P CA 1.703 64.815 63.100 0.019 0.000 0.887 131 P CB 0.133 31.844 31.700 0.019 0.000 0.792 132 I N -2.295 118.201 120.570 -0.123 0.000 2.194 132 I HA -0.334 3.836 4.170 0.000 0.000 0.246 132 I C 1.933 177.918 176.117 -0.220 0.000 1.093 132 I CA 1.855 63.015 61.300 -0.233 0.000 1.355 132 I CB -0.251 37.534 38.000 -0.359 0.000 1.046 132 I HN -0.077 nan 8.210 nan 0.000 0.413 133 Y N 1.072 121.367 120.300 -0.008 0.000 2.263 133 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 133 Y C 2.513 178.434 175.900 0.035 0.000 1.130 133 Y CA 1.211 59.317 58.100 0.010 0.000 1.179 133 Y CB -0.563 37.891 38.460 -0.010 0.000 0.998 133 Y HN 0.067 nan 8.280 nan 0.000 0.532 134 K N 0.036 120.527 120.400 0.152 0.000 2.097 134 K HA -0.149 4.171 4.320 0.000 0.000 0.206 134 K C 1.951 178.599 176.600 0.080 0.000 1.049 134 K CA 1.299 57.664 56.287 0.129 0.000 0.933 134 K CB -0.398 32.144 32.500 0.069 0.000 0.717 134 K HN 0.298 nan 8.250 nan 0.000 0.442 135 L N 0.824 121.998 121.223 -0.082 0.000 2.017 135 L HA -0.198 4.142 4.340 0.000 0.000 0.208 135 L C 2.353 179.154 176.870 -0.116 0.000 1.073 135 L CA 1.105 55.823 54.840 -0.203 0.000 0.745 135 L CB -0.484 41.399 42.059 -0.293 0.000 0.894 135 L HN 0.173 nan 8.230 nan 0.000 0.432 136 L N -1.441 119.757 121.223 -0.040 0.000 2.043 136 L HA -0.284 4.056 4.340 0.000 0.000 0.212 136 L C 2.458 179.315 176.870 -0.021 0.000 1.075 136 L CA 1.747 56.570 54.840 -0.029 0.000 0.752 136 L CB -0.590 41.533 42.059 0.107 0.000 0.891 136 L HN 0.448 nan 8.230 nan 0.000 0.432 137 W N 0.608 121.858 121.300 -0.083 0.000 2.379 137 W HA -0.163 4.497 4.660 0.000 0.000 0.307 137 W C 2.259 178.714 176.519 -0.106 0.000 1.200 137 W CA 1.263 58.564 57.345 -0.073 0.000 1.297 137 W CB -0.229 29.211 29.460 -0.033 0.000 1.140 137 W HN -0.060 nan 8.180 nan 0.000 0.507 138 L N 0.987 122.134 121.223 -0.127 0.000 2.017 138 L HA -0.254 4.086 4.340 0.000 0.000 0.208 138 L C 2.616 179.230 176.870 -0.427 0.000 1.073 138 L CA 2.104 56.777 54.840 -0.279 0.000 0.745 138 L CB -1.115 40.979 42.059 0.058 0.000 0.894 138 L HN -0.040 nan 8.230 nan 0.000 0.432 139 K N 0.477 120.450 120.400 -0.711 0.000 2.218 139 K HA -0.208 4.112 4.320 0.000 0.000 0.205 139 K C 1.261 177.475 176.600 -0.643 0.000 1.046 139 K CA 2.010 57.516 56.287 -1.301 0.000 0.933 139 K CB -0.065 31.535 32.500 -1.502 0.000 0.728 139 K HN 0.418 nan 8.250 nan 0.000 0.454 140 N N -1.128 117.282 118.700 -0.483 0.000 2.197 140 N HA 0.092 4.832 4.740 0.000 0.000 0.201 140 N C 0.088 175.382 175.510 -0.360 0.000 1.148 140 N CA -0.010 52.831 53.050 -0.348 0.000 0.883 140 N CB 0.708 39.047 38.487 -0.245 0.000 1.012 140 N HN 0.091 nan 8.380 nan 0.000 0.507 141 K N -0.893 119.197 120.400 -0.516 0.000 2.608 141 K HA 0.194 4.514 4.320 0.000 0.000 0.214 141 K C -0.188 176.131 176.600 -0.468 0.000 1.469 141 K CA 0.053 56.033 56.287 -0.511 0.000 1.012 141 K CB 0.921 33.004 32.500 -0.696 0.000 1.211 141 K HN -0.195 nan 8.250 nan 0.000 0.627 142 K N 1.665 121.799 120.400 -0.444 0.000 3.202 142 K HA 0.145 4.466 4.320 0.000 0.000 0.206 142 K C 0.674 177.237 176.600 -0.062 0.000 1.142 142 K CA 0.020 56.171 56.287 -0.227 0.000 0.979 142 K CB 0.599 32.974 32.500 -0.209 0.000 0.863 142 K HN -0.028 nan 8.250 nan 0.000 0.479 143 T N -0.734 113.774 114.554 -0.077 0.000 2.803 143 T HA -0.183 4.167 4.350 0.000 0.000 0.269 143 T C 1.565 176.319 174.700 0.090 0.000 1.052 143 T CA 2.024 64.131 62.100 0.012 0.000 1.136 143 T CB 0.115 68.962 68.868 -0.035 0.000 0.864 143 T HN 0.483 nan 8.240 nan 0.000 0.467 144 E N 0.890 121.114 120.200 0.041 0.000 2.021 144 E HA -0.130 4.220 4.350 0.000 0.000 0.200 144 E C 2.256 178.896 176.600 0.066 0.000 1.015 144 E CA 2.383 58.807 56.400 0.040 0.000 0.824 144 E CB -0.816 28.894 29.700 0.016 0.000 0.762 144 E HN 0.434 nan 8.360 nan 0.000 0.454 145 V N -0.779 119.185 119.914 0.083 0.000 2.515 145 V HA -0.117 4.003 4.120 0.000 0.000 0.250 145 V C 2.243 178.435 176.094 0.163 0.000 1.058 145 V CA 1.925 64.279 62.300 0.090 0.000 1.064 145 V CB -0.835 31.053 31.823 0.107 0.000 0.675 145 V HN 0.373 nan 8.190 nan 0.000 0.461 146 F N 1.712 121.732 119.950 0.117 0.000 2.134 146 F HA -0.088 4.439 4.527 0.000 0.000 0.299 146 F C 2.789 178.664 175.800 0.125 0.000 1.097 146 F CA 1.963 60.092 58.000 0.216 0.000 1.264 146 F CB -0.520 38.550 39.000 0.116 0.000 1.001 146 F HN 0.261 nan 8.300 nan 0.000 0.479 147 S N -0.143 115.652 115.700 0.159 0.000 2.368 147 S HA -0.251 4.219 4.470 0.000 0.000 0.225 147 S C 1.920 176.475 174.600 -0.075 0.000 1.030 147 S CA 1.712 59.936 58.200 0.041 0.000 0.999 147 S CB -0.449 62.788 63.200 0.062 0.000 0.844 147 S HN 0.717 nan 8.310 nan 0.000 0.459 148 Q N 0.340 120.089 119.800 -0.085 0.000 2.424 148 Q HA 0.393 4.733 4.340 0.000 0.000 0.204 148 Q C 0.778 176.634 176.000 -0.240 0.000 0.933 148 Q CA 0.387 56.110 55.803 -0.133 0.000 0.929 148 Q CB -0.259 28.421 28.738 -0.097 0.000 1.037 148 Q HN 0.516 nan 8.270 nan 0.000 0.511 149 A N 1.873 124.484 122.820 -0.349 0.000 2.522 149 A HA -0.000 4.320 4.320 0.000 0.000 0.256 149 A C 0.785 178.024 177.584 -0.575 0.000 1.086 149 A CA -0.093 51.558 52.037 -0.643 0.000 0.763 149 A CB 0.369 18.673 19.000 -1.161 0.000 1.024 149 A HN 0.200 nan 8.150 nan 0.000 0.502 150 Q N 0.823 120.321 119.800 -0.504 0.000 2.392 150 Q HA 0.124 4.464 4.340 0.000 0.000 0.219 150 Q C -0.260 175.500 176.000 -0.400 0.000 0.895 150 Q CA 0.882 56.463 55.803 -0.369 0.000 0.929 150 Q CB 0.495 29.080 28.738 -0.256 0.000 1.077 150 Q HN 0.631 nan 8.270 nan 0.000 0.532 151 K N -0.255 119.826 120.400 -0.532 0.000 2.482 151 K HA 0.311 4.631 4.320 0.000 0.000 0.251 151 K C -1.411 174.838 176.600 -0.585 0.000 0.936 151 K CA -0.208 55.811 56.287 -0.447 0.000 0.791 151 K CB 1.278 33.559 32.500 -0.366 0.000 1.213 151 K HN -0.034 nan 8.250 nan 0.000 0.428 152 W N 5.058 126.244 121.300 -0.190 0.000 2.361 152 W HA 0.537 5.197 4.660 0.000 0.000 0.314 152 W C 0.574 177.007 176.519 -0.143 0.000 1.041 152 W CA -0.657 56.594 57.345 -0.157 0.000 1.241 152 W CB 0.894 30.255 29.460 -0.165 0.000 1.279 152 W HN 0.492 nan 8.180 nan 0.000 0.436 153 I N 0.394 121.053 120.570 0.147 0.000 3.354 153 I HA 1.016 5.187 4.170 0.000 0.000 0.316 153 I C 0.052 176.224 176.117 0.090 0.000 1.182 153 I CA -1.302 60.038 61.300 0.066 0.000 0.942 153 I CB 1.573 39.565 38.000 -0.014 0.000 1.299 153 I HN 0.404 nan 8.210 nan 0.000 0.473 154 G N 0.239 109.082 108.800 0.071 0.000 2.667 154 G HA2 0.476 4.437 3.960 0.000 0.000 0.310 154 G HA3 0.476 4.437 3.960 0.000 0.000 0.310 154 G C 0.037 174.979 174.900 0.070 0.000 1.259 154 G CA -0.594 44.550 45.100 0.074 0.000 1.019 154 G HN 0.736 nan 8.290 nan 0.000 0.496 155 I N -0.344 120.269 120.570 0.071 0.000 2.286 155 I HA -0.041 4.129 4.170 0.000 0.000 0.248 155 I C 2.567 178.721 176.117 0.062 0.000 1.115 155 I CA 1.690 63.040 61.300 0.083 0.000 1.392 155 I CB -0.076 37.972 38.000 0.080 0.000 1.065 155 I HN 0.627 nan 8.210 nan 0.000 0.418 156 K N 0.202 120.612 120.400 0.018 0.000 2.097 156 K HA -0.228 4.092 4.320 0.000 0.000 0.206 156 K C 1.931 178.450 176.600 -0.135 0.000 1.049 156 K CA 1.717 57.952 56.287 -0.086 0.000 0.933 156 K CB -0.040 32.431 32.500 -0.049 0.000 0.717 156 K HN 0.266 nan 8.250 nan 0.000 0.442 157 E N -0.326 119.849 120.200 -0.041 0.000 2.077 157 E HA -0.201 4.149 4.350 0.000 0.000 0.193 157 E C 1.670 178.262 176.600 -0.014 0.000 0.989 157 E CA 1.325 57.706 56.400 -0.032 0.000 0.800 157 E CB -0.401 29.300 29.700 0.002 0.000 0.746 157 E HN 0.383 nan 8.360 nan 0.000 0.452 158 Y N 0.927 121.171 120.300 -0.094 0.000 2.128 158 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 158 Y C 1.862 177.672 175.900 -0.151 0.000 1.154 158 Y CA 1.566 59.615 58.100 -0.084 0.000 1.149 158 Y CB -0.273 38.136 38.460 -0.085 0.000 0.976 158 Y HN -0.012 nan 8.280 nan 0.000 0.505 159 I N -0.208 120.226 120.570 -0.226 0.000 2.127 159 I HA -0.359 3.811 4.170 0.000 0.000 0.241 159 I C 2.371 178.215 176.117 -0.455 0.000 1.075 159 I CA 1.890 62.973 61.300 -0.361 0.000 1.334 159 I CB -0.512 37.324 38.000 -0.273 0.000 1.040 159 I HN 0.219 nan 8.210 nan 0.000 0.405 160 I N -0.016 120.308 120.570 -0.412 0.000 2.286 160 I HA -0.314 3.856 4.170 0.000 0.000 0.248 160 I C 2.497 178.484 176.117 -0.216 0.000 1.115 160 I CA 1.383 62.494 61.300 -0.314 0.000 1.392 160 I CB -0.326 37.509 38.000 -0.276 0.000 1.065 160 I HN 0.192 nan 8.210 nan 0.000 0.418 161 F N 1.903 121.642 119.950 -0.352 0.000 2.146 161 F HA -0.162 4.365 4.527 0.000 0.000 0.298 161 F C 2.597 178.147 175.800 -0.418 0.000 1.096 161 F CA 1.469 59.277 58.000 -0.320 0.000 1.275 161 F CB -0.241 38.588 39.000 -0.285 0.000 1.008 161 F HN -0.137 nan 8.300 nan 0.000 0.480 162 R N 0.618 120.649 120.500 -0.781 0.000 2.096 162 R HA -0.083 4.257 4.340 0.000 0.000 0.235 162 R C 2.294 178.135 176.300 -0.764 0.000 1.127 162 R CA 1.399 56.886 56.100 -1.022 0.000 0.968 162 R CB -1.215 28.041 30.300 -1.740 0.000 0.861 162 R HN 0.396 nan 8.270 nan 0.000 0.440 163 L N -0.799 120.081 121.223 -0.572 0.000 2.395 163 L HA -0.026 4.314 4.340 0.000 0.000 0.218 163 L C 1.768 178.561 176.870 -0.129 0.000 1.130 163 L CA 1.027 55.681 54.840 -0.310 0.000 0.826 163 L CB 0.028 42.020 42.059 -0.111 0.000 0.941 163 L HN 0.151 nan 8.230 nan 0.000 0.451 164 T N -2.487 111.940 114.554 -0.211 0.000 3.074 164 T HA 0.212 4.562 4.350 0.000 0.000 0.258 164 T C 1.091 175.682 174.700 -0.180 0.000 0.891 164 T CA 0.646 62.671 62.100 -0.125 0.000 0.867 164 T CB 0.632 69.460 68.868 -0.066 0.000 1.261 164 T HN 0.380 nan 8.240 nan 0.000 0.537 165 G N 2.116 110.701 108.800 -0.359 0.000 2.179 165 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 165 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 165 G C -0.060 174.815 174.900 -0.042 0.000 0.977 165 G CA 0.375 45.246 45.100 -0.381 0.000 0.641 165 G HN 0.530 nan 8.290 nan 0.000 0.533 166 K N 0.142 120.565 120.400 0.038 0.000 2.206 166 K HA 0.650 4.970 4.320 0.000 0.000 0.264 166 K C -0.054 176.663 176.600 0.196 0.000 0.967 166 K CA -0.766 55.590 56.287 0.116 0.000 0.844 166 K CB 1.869 34.379 32.500 0.017 0.000 1.099 166 K HN 0.094 nan 8.250 nan 0.000 0.441 167 L N 4.295 125.600 121.223 0.136 0.000 2.270 167 L HA 0.343 4.683 4.340 0.000 0.000 0.286 167 L C -0.890 175.998 176.870 0.029 0.000 1.059 167 L CA -0.768 54.090 54.840 0.030 0.000 0.839 167 L CB 0.808 42.809 42.059 -0.098 0.000 1.221 167 L HN 0.330 nan 8.230 nan 0.000 0.431 168 V N 1.613 121.544 119.914 0.029 0.000 2.760 168 V HA 0.494 4.614 4.120 0.000 0.000 0.309 168 V C -0.144 175.970 176.094 0.032 0.000 1.077 168 V CA -0.547 61.775 62.300 0.035 0.000 0.910 168 V CB 2.165 34.005 31.823 0.027 0.000 1.008 168 V HN 0.621 nan 8.190 nan 0.000 0.424 169 T N 2.416 117.004 114.554 0.056 0.000 2.924 169 T HA 0.495 4.845 4.350 0.000 0.000 0.291 169 T C -1.192 173.515 174.700 0.011 0.000 1.045 169 T CA -0.564 61.565 62.100 0.048 0.000 1.015 169 T CB 1.544 70.481 68.868 0.114 0.000 1.103 169 T HN 1.004 nan 8.240 nan 0.000 0.496 170 D N 1.411 121.807 120.400 -0.008 0.000 2.326 170 D HA 0.238 4.878 4.640 0.000 0.000 0.251 170 D C 0.840 177.086 176.300 -0.091 0.000 1.023 170 D CA -0.423 53.550 54.000 -0.044 0.000 0.966 170 D CB 1.155 41.938 40.800 -0.029 0.000 1.156 170 D HN 0.474 nan 8.370 nan 0.000 0.494 171 T N 0.090 114.563 114.554 -0.135 0.000 2.665 171 T HA -0.139 4.211 4.350 0.000 0.000 0.268 171 T C 1.398 175.995 174.700 -0.171 0.000 1.035 171 T CA 2.104 64.097 62.100 -0.178 0.000 1.151 171 T CB -0.614 68.135 68.868 -0.197 0.000 0.862 171 T HN 0.796 nan 8.240 nan 0.000 0.438 175 A N 0.414 123.158 122.820 -0.126 0.000 2.125 175 A HA 0.292 4.612 4.320 0.000 0.000 0.219 175 A C 1.853 179.191 177.584 -0.409 0.000 1.156 175 A CA 2.101 54.035 52.037 -0.171 0.000 0.671 175 A CB -0.756 18.172 19.000 -0.120 0.000 0.794 175 A HN 1.374 nan 8.150 nan 0.000 0.459 176 G N -1.213 107.345 108.800 -0.402 0.000 3.284 176 G HA2 0.208 4.168 3.960 0.000 0.000 0.236 176 G HA3 0.208 4.168 3.960 0.000 0.000 0.236 176 G C 1.179 176.104 174.900 0.041 0.000 1.158 176 G CA 1.054 45.925 45.100 -0.382 0.000 0.774 176 G HN 0.587 nan 8.290 nan 0.000 0.545 177 T N -3.649 110.932 114.554 0.045 0.000 3.044 177 T HA 0.326 4.676 4.350 0.000 0.000 0.255 177 T C 1.952 176.683 174.700 0.052 0.000 1.073 177 T CA 1.171 63.328 62.100 0.095 0.000 1.125 177 T CB 0.103 69.059 68.868 0.146 0.000 0.908 177 T HN 1.147 nan 8.240 nan 0.000 0.480 178 G N 1.209 110.041 108.800 0.053 0.000 2.132 178 G HA2 -0.192 3.768 3.960 0.000 0.000 0.234 178 G HA3 -0.192 3.768 3.960 0.000 0.000 0.234 178 G C 0.548 175.447 174.900 -0.001 0.000 0.989 178 G CA 0.336 45.438 45.100 0.004 0.000 0.676 178 G HN 0.614 nan 8.290 nan 0.000 0.522 179 I N -1.090 119.545 120.570 0.109 0.000 4.456 179 I HA 0.331 4.501 4.170 0.000 0.000 0.329 179 I C 0.917 177.219 176.117 0.308 0.000 1.313 179 I CA -0.368 61.040 61.300 0.181 0.000 1.205 179 I CB 0.424 38.524 38.000 0.168 0.000 1.179 179 I HN 0.139 nan 8.210 nan 0.000 0.419 180 L N 2.566 123.949 121.223 0.267 0.000 2.433 180 L HA 0.189 4.529 4.340 0.000 0.000 0.275 180 L C 0.311 177.217 176.870 0.061 0.000 1.128 180 L CA 0.292 55.193 54.840 0.101 0.000 0.875 180 L CB -0.029 42.005 42.059 -0.041 0.000 1.171 180 L HN 0.111 nan 8.230 nan 0.000 0.463 181 N N 3.429 122.155 118.700 0.043 0.000 2.468 181 N HA -0.008 4.732 4.740 0.000 0.000 0.265 181 N C 0.973 176.502 175.510 0.030 0.000 1.199 181 N CA -0.340 52.730 53.050 0.033 0.000 0.928 181 N CB 0.637 39.143 38.487 0.032 0.000 1.059 181 N HN 0.639 nan 8.380 nan 0.000 0.467 182 L N 3.959 125.204 121.223 0.037 0.000 2.042 182 L HA -0.158 4.182 4.340 0.000 0.000 0.210 182 L C 2.215 179.127 176.870 0.071 0.000 1.076 182 L CA 1.748 56.629 54.840 0.068 0.000 0.749 182 L CB -0.837 41.224 42.059 0.002 0.000 0.893 182 L HN 0.713 nan 8.230 nan 0.000 0.432 183 K N -1.234 119.181 120.400 0.024 0.000 2.076 183 K HA -0.097 4.223 4.320 0.000 0.000 0.204 183 K C 1.855 178.474 176.600 0.033 0.000 1.051 183 K CA 1.591 57.890 56.287 0.020 0.000 0.949 183 K CB 0.078 32.578 32.500 -0.001 0.000 0.726 183 K HN 0.466 nan 8.250 nan 0.000 0.443 184 T N -1.332 113.233 114.554 0.018 0.000 3.057 184 T HA 0.147 4.497 4.350 0.000 0.000 0.254 184 T C 0.947 175.635 174.700 -0.021 0.000 1.094 184 T CA 0.121 62.222 62.100 0.003 0.000 1.088 184 T CB -0.269 68.598 68.868 -0.002 0.000 0.934 184 T HN 0.327 nan 8.240 nan 0.000 0.497 185 L N 1.236 122.445 121.223 -0.024 0.000 3.678 185 L HA -0.167 4.173 4.340 0.000 0.000 0.425 185 L C 0.246 177.005 176.870 -0.185 0.000 1.240 185 L CA 0.446 55.236 54.840 -0.084 0.000 0.876 185 L CB -2.828 39.191 42.059 -0.068 0.000 1.766 185 L HN 0.579 nan 8.230 nan 0.000 0.917 186 T N -2.199 112.245 114.554 -0.183 0.000 2.841 186 T HA 0.526 4.876 4.350 0.000 0.000 0.296 186 T C -0.862 173.720 174.700 -0.197 0.000 1.166 186 T CA -0.522 61.395 62.100 -0.306 0.000 1.007 186 T CB 0.931 69.696 68.868 -0.170 0.000 1.253 186 T HN 0.242 nan 8.240 nan 0.000 0.511 187 W N 2.054 123.359 121.300 0.009 0.000 2.314 187 W HA 0.168 4.828 4.660 0.000 0.000 0.339 187 W C 0.950 177.476 176.519 0.012 0.000 1.293 187 W CA -0.328 57.022 57.345 0.009 0.000 1.288 187 W CB 0.247 29.714 29.460 0.011 0.000 1.186 187 W HN 0.498 nan 8.180 nan 0.000 0.566 188 D N 3.041 123.602 120.400 0.267 0.000 2.338 188 D HA -0.065 4.575 4.640 0.000 0.000 0.255 188 D C 0.980 177.365 176.300 0.140 0.000 1.237 188 D CA 0.041 54.133 54.000 0.153 0.000 0.883 188 D CB 1.265 42.134 40.800 0.115 0.000 1.087 188 D HN 0.447 nan 8.370 nan 0.000 0.485 189 Q N 3.454 123.323 119.800 0.114 0.000 2.084 189 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 189 Q C 1.707 177.753 176.000 0.076 0.000 0.978 189 Q CA 1.651 57.510 55.803 0.094 0.000 0.844 189 Q CB -0.024 28.759 28.738 0.075 0.000 0.898 189 Q HN 0.700 nan 8.270 nan 0.000 0.426 190 E N -0.650 119.595 120.200 0.074 0.000 2.085 190 E HA -0.193 4.157 4.350 0.000 0.000 0.194 190 E C 1.847 178.501 176.600 0.091 0.000 0.994 190 E CA 1.189 57.632 56.400 0.071 0.000 0.801 190 E CB -0.131 29.614 29.700 0.074 0.000 0.743 190 E HN 0.423 nan 8.360 nan 0.000 0.453 191 L N 0.413 121.702 121.223 0.110 0.000 2.056 191 L HA -0.178 4.162 4.340 0.000 0.000 0.207 191 L C 2.591 179.514 176.870 0.088 0.000 1.078 191 L CA 0.695 55.612 54.840 0.128 0.000 0.749 191 L CB -0.367 41.754 42.059 0.104 0.000 0.901 191 L HN 0.263 nan 8.230 nan 0.000 0.433 192 L N -0.247 121.018 121.223 0.069 0.000 2.043 192 L HA -0.284 4.056 4.340 0.000 0.000 0.212 192 L C 2.256 179.151 176.870 0.041 0.000 1.075 192 L CA 1.293 56.156 54.840 0.039 0.000 0.752 192 L CB -0.659 41.424 42.059 0.039 0.000 0.891 192 L HN 0.344 nan 8.230 nan 0.000 0.432 193 D N 0.017 120.444 120.400 0.044 0.000 2.144 193 D HA -0.128 4.512 4.640 0.000 0.000 0.200 193 D C 2.263 178.575 176.300 0.021 0.000 0.978 193 D CA 1.202 55.221 54.000 0.031 0.000 0.833 193 D CB -0.042 40.773 40.800 0.025 0.000 0.961 193 D HN 0.368 nan 8.370 nan 0.000 0.470 194 I N 0.257 120.840 120.570 0.021 0.000 2.315 194 I HA -0.203 3.967 4.170 0.000 0.000 0.248 194 I C 1.840 177.961 176.117 0.006 0.000 1.117 194 I CA 0.448 61.737 61.300 -0.017 0.000 1.404 194 I CB -0.031 37.942 38.000 -0.045 0.000 1.071 194 I HN -0.024 nan 8.210 nan 0.000 0.419 195 L N 0.691 121.942 121.223 0.047 0.000 2.291 195 L HA -0.049 4.291 4.340 0.000 0.000 0.214 195 L C 0.978 177.927 176.870 0.132 0.000 1.120 195 L CA 0.988 55.867 54.840 0.065 0.000 0.799 195 L CB -0.956 41.132 42.059 0.049 0.000 0.925 195 L HN 0.225 nan 8.230 nan 0.000 0.446 196 K N -0.109 120.350 120.400 0.098 0.000 3.162 196 K HA -0.172 4.148 4.320 0.000 0.000 0.268 196 K C -0.585 176.099 176.600 0.140 0.000 1.062 196 K CA 0.188 56.547 56.287 0.121 0.000 0.769 196 K CB -1.238 31.355 32.500 0.156 0.000 1.274 196 K HN 0.080 nan 8.250 nan 0.000 0.478 197 I N 0.940 121.558 120.570 0.079 0.000 2.545 197 I HA 0.308 4.478 4.170 0.000 0.000 0.292 197 I C 0.347 176.459 176.117 -0.009 0.000 1.040 197 I CA -0.766 60.554 61.300 0.033 0.000 1.068 197 I CB 1.832 39.838 38.000 0.010 0.000 1.251 197 I HN -0.079 nan 8.210 nan 0.000 0.424 198 K N 4.564 124.948 120.400 -0.026 0.000 2.130 198 K HA 0.202 4.522 4.320 0.000 0.000 0.268 198 K C 1.004 177.568 176.600 -0.061 0.000 0.983 198 K CA -0.466 55.803 56.287 -0.029 0.000 0.893 198 K CB 1.715 34.200 32.500 -0.025 0.000 1.066 198 K HN 0.524 nan 8.250 nan 0.000 0.450 199 K N 1.869 122.252 120.400 -0.029 0.000 2.293 199 K HA -0.237 4.083 4.320 0.000 0.000 0.204 199 K C 0.267 176.855 176.600 -0.019 0.000 1.045 199 K CA 1.858 58.136 56.287 -0.014 0.000 0.933 199 K CB 0.261 32.836 32.500 0.124 0.000 0.736 199 K HN 0.386 nan 8.250 nan 0.000 0.463 200 E N 0.693 120.879 120.200 -0.024 0.000 2.358 200 E HA -0.072 4.278 4.350 0.000 0.000 0.195 200 E C 1.368 177.925 176.600 -0.072 0.000 1.010 200 E CA 0.827 57.209 56.400 -0.029 0.000 0.856 200 E CB 0.182 29.865 29.700 -0.029 0.000 0.795 200 E HN 0.471 nan 8.360 nan 0.000 0.504 201 Q N -0.258 119.483 119.800 -0.099 0.000 2.403 201 Q HA 0.161 4.501 4.340 0.000 0.000 0.203 201 Q C -0.126 175.794 176.000 -0.134 0.000 0.932 201 Q CA 0.229 55.956 55.803 -0.126 0.000 0.945 201 Q CB 0.388 29.070 28.738 -0.092 0.000 1.045 201 Q HN 0.214 nan 8.270 nan 0.000 0.511 202 L N 0.747 121.871 121.223 -0.165 0.000 2.342 202 L HA 0.501 4.841 4.340 0.000 0.000 0.271 202 L C -2.355 174.511 176.870 -0.006 0.000 1.008 202 L CA -2.654 52.061 54.840 -0.208 0.000 0.818 202 L CB 1.279 42.919 42.059 -0.698 0.000 1.296 202 L HN -0.201 nan 8.230 nan 0.000 0.427 203 P HA 0.063 nan 4.420 nan 0.000 0.268 203 P C -0.858 176.606 177.300 0.273 0.000 1.208 203 P CA -0.216 62.964 63.100 0.133 0.000 0.777 203 P CB 0.413 32.192 31.700 0.131 0.000 0.875 204 K N 1.488 121.988 120.400 0.167 0.000 2.276 204 K HA 0.259 4.579 4.320 0.000 0.000 0.259 204 K C 0.167 176.824 176.600 0.095 0.000 1.001 204 K CA -0.115 56.258 56.287 0.143 0.000 0.927 204 K CB 0.202 32.745 32.500 0.072 0.000 0.969 204 K HN 0.396 nan 8.250 nan 0.000 0.490 205 I N 1.462 122.030 120.570 -0.003 0.000 2.377 205 I HA 0.377 4.547 4.170 0.000 0.000 0.293 205 I C -0.110 175.964 176.117 -0.071 0.000 0.987 205 I CA -0.406 60.838 61.300 -0.094 0.000 1.185 205 I CB 1.772 39.597 38.000 -0.291 0.000 1.341 205 I HN 0.645 nan 8.210 nan 0.000 0.455 206 A N 5.240 128.027 122.820 -0.055 0.000 2.530 206 A HA 0.603 4.923 4.320 0.000 0.000 0.288 206 A C -0.999 176.556 177.584 -0.049 0.000 1.172 206 A CA -0.724 51.290 52.037 -0.037 0.000 0.733 206 A CB 1.269 20.267 19.000 -0.003 0.000 1.320 206 A HN 0.656 nan 8.150 nan 0.000 0.419 207 Q N 0.111 119.890 119.800 -0.035 0.000 2.392 207 Q HA 0.182 4.522 4.340 0.000 0.000 0.262 207 Q C -1.680 174.308 176.000 -0.020 0.000 1.003 207 Q CA -1.508 54.271 55.803 -0.041 0.000 0.888 207 Q CB 0.559 29.281 28.738 -0.027 0.000 1.260 207 Q HN 0.376 nan 8.270 nan 0.000 0.435 208 P HA -0.167 nan 4.420 nan 0.000 0.221 208 P C 0.839 178.163 177.300 0.040 0.000 1.145 208 P CA 1.389 64.499 63.100 0.016 0.000 0.795 208 P CB 0.108 31.821 31.700 0.021 0.000 0.775 209 T N -4.559 110.005 114.554 0.018 0.000 3.129 209 T HA 0.060 4.410 4.350 0.000 0.000 0.251 209 T C 0.693 175.403 174.700 0.016 0.000 1.117 209 T CA -0.311 61.794 62.100 0.008 0.000 1.034 209 T CB -0.457 68.399 68.868 -0.020 0.000 0.968 209 T HN 0.036 nan 8.240 nan 0.000 0.526 210 K N 2.198 122.616 120.400 0.031 0.000 2.447 210 K HA 0.228 4.548 4.320 0.000 0.000 0.281 210 K C -0.539 176.105 176.600 0.075 0.000 1.031 210 K CA -0.343 55.972 56.287 0.047 0.000 1.019 210 K CB 0.397 32.928 32.500 0.050 0.000 0.918 210 K HN 0.018 nan 8.250 nan 0.000 0.476 211 V N 6.376 126.336 119.914 0.077 0.000 2.488 211 V HA 0.144 4.264 4.120 0.000 0.000 0.277 211 V C 0.053 176.288 176.094 0.235 0.000 1.046 211 V CA -0.418 61.946 62.300 0.106 0.000 0.986 211 V CB 0.646 32.470 31.823 0.002 0.000 0.989 211 V HN 0.599 nan 8.190 nan 0.000 0.475 212 I N 7.309 128.023 120.570 0.240 0.000 2.330 212 I HA 0.586 4.756 4.170 0.000 0.000 0.289 212 I C -0.294 176.021 176.117 0.329 0.000 1.001 212 I CA 0.083 61.533 61.300 0.250 0.000 1.193 212 I CB 0.759 38.838 38.000 0.131 0.000 1.345 212 I HN 0.627 nan 8.210 nan 0.000 0.461 213 F N 6.032 126.001 119.950 0.030 0.000 2.668 213 F HA 0.934 5.461 4.527 0.000 0.000 0.309 213 F C -3.114 172.697 175.800 0.019 0.000 1.117 213 F CA -2.089 55.928 58.000 0.029 0.000 0.951 213 F CB 1.058 40.076 39.000 0.029 0.000 1.323 213 F HN 0.144 nan 8.300 nan 0.000 0.451 214 P HA 0.518 nan 4.420 nan 0.000 0.283 214 P C -0.781 176.578 177.300 0.098 0.000 1.278 214 P CA -0.648 62.545 63.100 0.155 0.000 0.834 214 P CB 1.479 33.251 31.700 0.120 0.000 1.150 215 I N 0.454 121.102 120.570 0.130 0.000 2.474 215 I HA 0.141 4.311 4.170 0.000 0.000 0.287 215 I C 0.943 177.124 176.117 0.107 0.000 1.048 215 I CA -0.595 60.777 61.300 0.120 0.000 1.383 215 I CB 0.255 38.346 38.000 0.151 0.000 1.412 215 I HN 0.154 nan 8.210 nan 0.000 0.531 216 K N 4.070 124.540 120.400 0.116 0.000 2.448 216 K HA 0.033 4.353 4.320 0.000 0.000 0.278 216 K C 1.077 177.735 176.600 0.097 0.000 1.009 216 K CA 0.000 56.347 56.287 0.100 0.000 0.995 216 K CB 0.533 33.108 32.500 0.125 0.000 0.917 216 K HN 0.628 nan 8.250 nan 0.000 0.481 217 T N 1.252 115.825 114.554 0.033 0.000 2.759 217 T HA -0.213 4.137 4.350 0.000 0.000 0.269 217 T C 1.631 176.313 174.700 -0.030 0.000 1.042 217 T CA 1.410 63.518 62.100 0.014 0.000 1.140 217 T CB -0.095 68.771 68.868 -0.003 0.000 0.864 217 T HN 0.718 nan 8.240 nan 0.000 0.455 218 E N 0.092 120.224 120.200 -0.115 0.000 2.130 218 E HA -0.211 4.139 4.350 0.000 0.000 0.196 218 E C 1.530 177.921 176.600 -0.347 0.000 0.998 218 E CA 1.346 57.575 56.400 -0.286 0.000 0.806 218 E CB -0.149 29.265 29.700 -0.477 0.000 0.738 218 E HN 0.667 nan 8.360 nan 0.000 0.459 219 Y N -0.758 119.568 120.300 0.044 0.000 2.448 219 Y HA 0.006 4.556 4.550 0.000 0.000 0.289 219 Y C 2.186 178.129 175.900 0.073 0.000 1.114 219 Y CA 0.259 58.402 58.100 0.071 0.000 1.235 219 Y CB 0.074 38.603 38.460 0.114 0.000 1.045 219 Y HN -0.075 nan 8.280 nan 0.000 0.554 220 V N 0.334 120.350 119.914 0.169 0.000 2.392 220 V HA -0.306 3.814 4.120 0.000 0.000 0.249 220 V C 2.380 178.538 176.094 0.105 0.000 1.059 220 V CA 2.210 64.587 62.300 0.129 0.000 1.051 220 V CB -0.432 31.447 31.823 0.093 0.000 0.658 220 V HN 0.212 nan 8.190 nan 0.000 0.455 221 K N 0.725 121.165 120.400 0.066 0.000 2.021 221 K HA -0.067 4.253 4.320 0.000 0.000 0.205 221 K C 2.113 178.758 176.600 0.076 0.000 1.047 221 K CA 1.462 57.781 56.287 0.055 0.000 0.943 221 K CB -0.401 32.102 32.500 0.005 0.000 0.725 221 K HN 0.279 nan 8.250 nan 0.000 0.439 222 K N 0.212 120.634 120.400 0.037 0.000 2.113 222 K HA -0.097 4.223 4.320 0.000 0.000 0.208 222 K C 1.836 178.511 176.600 0.125 0.000 1.047 222 K CA 1.594 57.892 56.287 0.018 0.000 0.928 222 K CB -0.153 32.362 32.500 0.026 0.000 0.716 222 K HN 0.194 nan 8.250 nan 0.000 0.446 223 L N -0.968 120.382 121.223 0.213 0.000 2.446 223 L HA 0.073 4.413 4.340 0.000 0.000 0.219 223 L C 1.202 178.256 176.870 0.307 0.000 1.116 223 L CA 0.600 55.596 54.840 0.260 0.000 0.844 223 L CB -0.082 42.098 42.059 0.201 0.000 0.970 223 L HN 0.459 nan 8.230 nan 0.000 0.457 224 G N 1.493 110.461 108.800 0.280 0.000 2.132 224 G HA2 -0.247 3.713 3.960 0.000 0.000 0.234 224 G HA3 -0.247 3.713 3.960 0.000 0.000 0.234 224 G C 0.277 175.223 174.900 0.078 0.000 0.989 224 G CA 0.462 45.674 45.100 0.186 0.000 0.676 224 G HN 0.440 nan 8.290 nan 0.000 0.522 225 I N -3.456 117.170 120.570 0.094 0.000 3.619 225 I HA 0.900 5.070 4.170 0.000 0.000 0.284 225 I C -0.066 176.090 176.117 0.065 0.000 1.240 225 I CA -1.294 60.047 61.300 0.068 0.000 1.016 225 I CB 0.925 38.973 38.000 0.080 0.000 1.374 225 I HN -0.150 nan 8.210 nan 0.000 0.553 226 D N 0.191 120.626 120.400 0.058 0.000 2.385 226 D HA 0.264 4.904 4.640 0.000 0.000 0.254 226 D C 0.949 177.285 176.300 0.060 0.000 1.053 226 D CA -0.204 53.827 54.000 0.051 0.000 0.992 226 D CB 1.770 42.595 40.800 0.040 0.000 1.145 226 D HN 0.654 nan 8.370 nan 0.000 0.523 227 S N -0.582 115.150 115.700 0.052 0.000 2.481 227 S HA -0.135 4.335 4.470 0.000 0.000 0.231 227 S C 0.693 175.329 174.600 0.060 0.000 0.996 227 S CA 0.645 58.880 58.200 0.059 0.000 0.942 227 S CB -0.201 63.028 63.200 0.049 0.000 0.768 227 S HN 0.492 nan 8.310 nan 0.000 0.520 228 D N 0.252 120.678 120.400 0.043 0.000 2.395 228 D HA 0.127 4.767 4.640 0.000 0.000 0.213 228 D C -0.216 176.100 176.300 0.026 0.000 1.110 228 D CA -0.154 53.862 54.000 0.027 0.000 0.835 228 D CB -0.772 40.031 40.800 0.006 0.000 0.965 228 D HN 0.110 nan 8.370 nan 0.000 0.505 229 T N 1.321 115.903 114.554 0.046 0.000 2.793 229 T HA 0.070 4.420 4.350 0.000 0.000 0.289 229 T C 0.231 174.969 174.700 0.064 0.000 0.956 229 T CA 0.083 62.214 62.100 0.051 0.000 1.177 229 T CB 0.412 69.319 68.868 0.066 0.000 0.897 229 T HN -0.039 nan 8.240 nan 0.000 0.533 230 K N 3.361 123.787 120.400 0.042 0.000 2.205 230 K HA 0.350 4.670 4.320 0.000 0.000 0.279 230 K C 0.042 176.701 176.600 0.098 0.000 1.027 230 K CA -0.492 55.827 56.287 0.053 0.000 0.932 230 K CB 0.601 33.100 32.500 -0.002 0.000 1.032 230 K HN 0.417 nan 8.250 nan 0.000 0.466 231 I N 5.208 125.874 120.570 0.159 0.000 2.325 231 I HA 0.189 4.359 4.170 0.000 0.000 0.291 231 I C -0.089 176.161 176.117 0.221 0.000 1.019 231 I CA -0.561 60.886 61.300 0.244 0.000 1.302 231 I CB 0.703 38.879 38.000 0.293 0.000 1.401 231 I HN 0.427 nan 8.210 nan 0.000 0.485 232 I N 6.705 127.417 120.570 0.237 0.000 2.353 232 I HA 0.098 4.268 4.170 0.000 0.000 0.293 232 I C 1.078 177.384 176.117 0.315 0.000 0.992 232 I CA -0.659 60.757 61.300 0.193 0.000 1.268 232 I CB 1.375 39.433 38.000 0.097 0.000 1.387 232 I HN 0.434 nan 8.210 nan 0.000 0.478 233 L N 5.923 127.267 121.223 0.201 0.000 2.079 233 L HA 0.022 4.362 4.340 0.000 0.000 0.210 233 L C 1.245 178.250 176.870 0.224 0.000 1.081 233 L CA 2.043 56.982 54.840 0.165 0.000 0.752 233 L CB -0.785 41.326 42.059 0.086 0.000 0.896 233 L HN 1.022 nan 8.230 nan 0.000 0.433 234 G N -1.863 107.071 108.800 0.222 0.000 2.645 234 G HA2 0.189 4.149 3.960 0.000 0.000 0.239 234 G HA3 0.189 4.149 3.960 0.000 0.000 0.239 234 G C -0.278 174.720 174.900 0.163 0.000 1.331 234 G CA -0.071 45.168 45.100 0.232 0.000 0.890 234 G HN 1.326 nan 8.290 nan 0.000 0.572 235 A N -1.738 121.189 122.820 0.179 0.000 2.515 235 A HA 1.019 5.339 4.320 0.000 0.000 0.299 235 A C 0.349 178.019 177.584 0.144 0.000 1.179 235 A CA 0.931 53.052 52.037 0.141 0.000 0.656 235 A CB 0.465 19.584 19.000 0.198 0.000 1.306 235 A HN 2.631 nan 8.150 nan 0.000 0.459 236 S N 0.005 115.776 115.700 0.119 0.000 2.585 236 S HA 0.316 4.786 4.470 0.000 0.000 0.273 236 S C 0.664 175.336 174.600 0.121 0.000 1.339 236 S CA 0.536 58.785 58.200 0.081 0.000 1.028 236 S CB 0.819 64.029 63.200 0.016 0.000 0.906 236 S HN 0.910 nan 8.310 nan 0.000 0.528 237 D N 2.549 122.996 120.400 0.079 0.000 2.149 237 D HA -0.081 4.559 4.640 0.000 0.000 0.198 237 D C 1.817 178.164 176.300 0.078 0.000 0.990 237 D CA 1.661 55.705 54.000 0.074 0.000 0.839 237 D CB -1.152 39.681 40.800 0.054 0.000 0.948 237 D HN 0.661 nan 8.370 nan 0.000 0.460 238 G N -0.549 108.306 108.800 0.093 0.000 2.414 238 G HA2 -0.296 3.664 3.960 0.000 0.000 0.215 238 G HA3 -0.296 3.664 3.960 0.000 0.000 0.215 238 G C 1.581 176.597 174.900 0.194 0.000 1.188 238 G CA 0.805 45.996 45.100 0.151 0.000 0.783 238 G HN 0.384 nan 8.290 nan 0.000 0.537 239 Y N 1.153 121.513 120.300 0.101 0.000 2.181 239 Y HA 0.027 4.577 4.550 0.000 0.000 0.288 239 Y C 2.496 178.432 175.900 0.060 0.000 1.146 239 Y CA 1.341 59.497 58.100 0.094 0.000 1.164 239 Y CB -0.216 38.289 38.460 0.076 0.000 0.982 239 Y HN 0.094 nan 8.280 nan 0.000 0.515 240 L N -0.993 120.226 121.223 -0.007 0.000 2.156 240 L HA -0.165 4.176 4.340 0.000 0.000 0.208 240 L C 2.446 179.245 176.870 -0.119 0.000 1.095 240 L CA 1.202 55.974 54.840 -0.113 0.000 0.770 240 L CB -0.573 41.514 42.059 0.046 0.000 0.914 240 L HN 0.102 nan 8.230 nan 0.000 0.439 241 S N -0.872 114.799 115.700 -0.049 0.000 2.423 241 S HA -0.137 4.333 4.470 0.000 0.000 0.231 241 S C 1.971 176.525 174.600 -0.076 0.000 1.014 241 S CA 1.591 59.767 58.200 -0.039 0.000 0.965 241 S CB -0.144 63.058 63.200 0.004 0.000 0.785 241 S HN 0.462 nan 8.310 nan 0.000 0.495 242 T N 2.874 117.360 114.554 -0.113 0.000 2.770 242 T HA 0.080 4.430 4.350 0.000 0.000 0.258 242 T C 1.932 176.517 174.700 -0.192 0.000 1.039 242 T CA 1.240 63.269 62.100 -0.118 0.000 1.143 242 T CB -0.367 68.459 68.868 -0.070 0.000 0.866 242 T HN 0.642 nan 8.240 nan 0.000 0.428 243 I N 0.097 120.467 120.570 -0.333 0.000 2.546 243 I HA 0.197 4.367 4.170 0.000 0.000 0.255 243 I C 2.471 178.434 176.117 -0.258 0.000 1.163 243 I CA 1.125 62.229 61.300 -0.327 0.000 1.457 243 I CB -0.797 36.933 38.000 -0.450 0.000 1.092 243 I HN 0.186 nan 8.210 nan 0.000 0.434 244 G N 1.679 110.354 108.800 -0.209 0.000 2.625 244 G HA2 -0.059 3.901 3.960 0.000 0.000 0.214 244 G HA3 -0.059 3.901 3.960 0.000 0.000 0.214 244 G C 1.337 176.170 174.900 -0.112 0.000 1.132 244 G CA 0.928 45.941 45.100 -0.144 0.000 0.782 244 G HN 0.516 nan 8.290 nan 0.000 0.538 245 V N -2.698 117.144 119.914 -0.119 0.000 3.121 245 V HA 0.361 4.481 4.120 0.000 0.000 0.344 245 V C 0.743 176.757 176.094 -0.133 0.000 1.390 245 V CA -0.130 62.109 62.300 -0.101 0.000 1.177 245 V CB -0.607 31.171 31.823 -0.076 0.000 1.163 245 V HN 0.199 nan 8.190 nan 0.000 0.484 246 N N 1.063 119.658 118.700 -0.176 0.000 2.725 246 N HA -0.222 4.518 4.740 0.000 0.000 0.249 246 N C 0.211 175.558 175.510 -0.272 0.000 1.103 246 N CA 0.986 53.901 53.050 -0.226 0.000 0.707 246 N CB -1.187 37.170 38.487 -0.217 0.000 1.043 246 N HN 1.110 nan 8.380 nan 0.000 0.553 247 A N 0.767 123.471 122.820 -0.192 0.000 3.094 247 A HA 0.451 4.771 4.320 0.000 0.000 0.288 247 A C 1.626 179.157 177.584 -0.088 0.000 1.519 247 A CA -0.411 51.547 52.037 -0.132 0.000 1.227 247 A CB -0.760 18.222 19.000 -0.031 0.000 1.175 247 A HN 0.539 nan 8.150 nan 0.000 0.568 248 I N -2.083 118.419 120.570 -0.113 0.000 3.427 248 I HA 0.210 4.380 4.170 0.000 0.000 0.288 248 I C 0.123 176.294 176.117 0.089 0.000 1.249 248 I CA 0.088 61.369 61.300 -0.031 0.000 1.421 248 I CB -0.163 37.800 38.000 -0.062 0.000 1.086 248 I HN 0.434 nan 8.210 nan 0.000 0.448 249 D N 0.051 120.514 120.400 0.105 0.000 2.732 249 D HA 0.209 4.849 4.640 0.000 0.000 0.292 249 D C 0.797 177.180 176.300 0.139 0.000 1.135 249 D CA -0.039 54.046 54.000 0.142 0.000 1.071 249 D CB 0.813 41.693 40.800 0.133 0.000 1.457 249 D HN -0.042 nan 8.370 nan 0.000 0.547 250 S N -1.451 114.310 115.700 0.102 0.000 2.555 250 S HA -0.075 4.395 4.470 0.000 0.000 0.230 250 S C 0.558 175.185 174.600 0.044 0.000 0.978 250 S CA 0.426 58.664 58.200 0.064 0.000 0.934 250 S CB -0.396 62.827 63.200 0.039 0.000 0.766 250 S HN 0.397 nan 8.310 nan 0.000 0.533 251 D N 1.037 121.477 120.400 0.065 0.000 2.363 251 D HA 0.164 4.804 4.640 0.000 0.000 0.220 251 D C -0.018 176.138 176.300 -0.241 0.000 0.994 251 D CA 0.639 54.609 54.000 -0.051 0.000 0.890 251 D CB 0.025 40.800 40.800 -0.042 0.000 0.906 251 D HN 0.583 nan 8.370 nan 0.000 0.530 252 H N -1.940 117.130 119.070 -0.000 0.000 2.834 252 H HA 0.546 5.102 4.556 0.000 0.000 0.369 252 H C -0.800 174.517 175.328 -0.019 0.000 1.174 252 H CA -0.695 55.345 56.048 -0.014 0.000 1.165 252 H CB 1.650 31.398 29.762 -0.022 0.000 1.820 252 H HN -0.182 nan 8.280 nan 0.000 0.558 253 C N 1.125 120.478 119.300 0.090 0.000 2.712 253 C HA 0.825 5.285 4.460 0.000 0.000 0.308 253 C C -0.406 174.585 174.990 0.001 0.000 1.201 253 C CA -0.511 58.521 59.018 0.024 0.000 1.554 253 C CB 0.979 28.715 27.740 -0.007 0.000 2.117 253 C HN 0.877 nan 8.230 nan 0.000 0.480 254 A N 2.644 125.455 122.820 -0.014 0.000 2.271 254 A HA 0.739 5.059 4.320 0.000 0.000 0.317 254 A C -1.098 176.458 177.584 -0.048 0.000 1.245 254 A CA -0.274 51.743 52.037 -0.034 0.000 0.857 254 A CB 0.617 19.602 19.000 -0.024 0.000 1.175 254 A HN 0.847 nan 8.150 nan 0.000 0.512 255 L N 2.912 124.085 121.223 -0.083 0.000 2.319 255 L HA 0.609 4.949 4.340 0.000 0.000 0.281 255 L C -0.640 176.190 176.870 -0.067 0.000 1.005 255 L CA -0.275 54.509 54.840 -0.093 0.000 0.828 255 L CB 1.269 43.206 42.059 -0.203 0.000 1.227 255 L HN 0.714 nan 8.230 nan 0.000 0.415 256 N N 3.634 122.316 118.700 -0.031 0.000 2.372 256 N HA 0.700 5.440 4.740 0.000 0.000 0.285 256 N C -1.822 173.689 175.510 0.002 0.000 1.008 256 N CA -0.465 52.575 53.050 -0.017 0.000 0.880 256 N CB 1.871 40.354 38.487 -0.006 0.000 1.239 256 N HN 0.320 nan 8.380 nan 0.000 0.484 257 V N 2.691 122.619 119.914 0.022 0.000 2.398 257 V HA 0.645 4.765 4.120 0.000 0.000 0.282 257 V C 0.819 176.958 176.094 0.076 0.000 1.014 257 V CA -0.558 61.774 62.300 0.053 0.000 0.838 257 V CB 0.735 32.635 31.823 0.128 0.000 1.018 257 V HN 0.821 nan 8.190 nan 0.000 0.432 258 G N 2.594 111.418 108.800 0.040 0.000 3.441 258 G HA2 0.244 4.204 3.960 0.000 0.000 0.195 258 G HA3 0.244 4.204 3.960 0.000 0.000 0.195 258 G C 1.049 175.971 174.900 0.036 0.000 1.633 258 G CA 0.806 45.935 45.100 0.048 0.000 0.895 258 G HN 0.438 nan 8.290 nan 0.000 0.654 259 T N 0.793 115.371 114.554 0.040 0.000 2.684 259 T HA -0.003 4.347 4.350 0.000 0.000 0.267 259 T C 1.642 176.350 174.700 0.013 0.000 1.036 259 T CA 1.761 63.886 62.100 0.042 0.000 1.148 259 T CB -0.412 68.494 68.868 0.064 0.000 0.863 259 T HN 0.628 nan 8.240 nan 0.000 0.436 260 S N -0.586 115.124 115.700 0.017 0.000 2.798 260 S HA 0.796 5.266 4.470 0.000 0.000 0.312 260 S C -0.094 174.492 174.600 -0.024 0.000 1.122 260 S CA -0.520 57.675 58.200 -0.009 0.000 0.949 260 S CB 2.063 65.271 63.200 0.014 0.000 1.235 260 S HN 0.488 nan 8.310 nan 0.000 0.552 261 G N -1.172 107.606 108.800 -0.036 0.000 2.725 261 G HA2 0.831 4.791 3.960 0.000 0.000 0.288 261 G HA3 0.831 4.791 3.960 0.000 0.000 0.288 261 G C -1.424 173.464 174.900 -0.020 0.000 1.399 261 G CA -0.600 44.485 45.100 -0.025 0.000 0.859 261 G HN 1.491 nan 8.290 nan 0.000 0.479 262 A N -0.680 122.140 122.820 -0.000 0.000 2.577 262 A HA 0.652 4.972 4.320 0.000 0.000 0.297 262 A C -1.924 175.669 177.584 0.015 0.000 1.060 262 A CA -0.408 51.637 52.037 0.015 0.000 0.697 262 A CB 1.642 20.668 19.000 0.043 0.000 1.281 262 A HN 1.572 nan 8.150 nan 0.000 0.402 263 I N 1.206 121.780 120.570 0.007 0.000 2.436 263 I HA 0.781 4.951 4.170 0.000 0.000 0.289 263 I C -0.319 175.772 176.117 -0.044 0.000 1.010 263 I CA -0.219 61.080 61.300 -0.001 0.000 1.098 263 I CB 1.256 39.279 38.000 0.039 0.000 1.266 263 I HN 0.725 nan 8.210 nan 0.000 0.434 264 R N 4.049 124.532 120.500 -0.028 0.000 2.740 264 R HA 0.755 5.095 4.340 0.000 0.000 0.273 264 R C -1.188 175.103 176.300 -0.017 0.000 0.998 264 R CA -1.075 55.007 56.100 -0.031 0.000 0.900 264 R CB 2.278 32.616 30.300 0.064 0.000 1.223 264 R HN 0.570 nan 8.270 nan 0.000 0.466 265 T N 1.324 115.868 114.554 -0.017 0.000 2.889 265 T HA 0.533 4.883 4.350 0.000 0.000 0.315 265 T C -1.346 173.395 174.700 0.068 0.000 1.291 265 T CA -0.571 61.539 62.100 0.016 0.000 1.028 265 T CB 1.228 70.085 68.868 -0.018 0.000 1.235 265 T HN 0.399 nan 8.240 nan 0.000 0.491 266 I N 4.129 124.763 120.570 0.107 0.000 2.354 266 I HA 0.575 4.745 4.170 0.000 0.000 0.292 266 I C 0.211 176.419 176.117 0.152 0.000 0.989 266 I CA -0.818 60.587 61.300 0.175 0.000 1.188 266 I CB 1.557 39.696 38.000 0.232 0.000 1.342 266 I HN 0.456 nan 8.210 nan 0.000 0.457 267 V N 1.668 121.683 119.914 0.169 0.000 3.113 267 V HA 0.545 4.665 4.120 0.000 0.000 0.316 267 V C 0.093 176.289 176.094 0.170 0.000 1.125 267 V CA -0.621 61.755 62.300 0.126 0.000 1.026 267 V CB 1.854 33.723 31.823 0.077 0.000 1.080 267 V HN 0.790 nan 8.190 nan 0.000 0.444 268 D N -0.410 120.045 120.400 0.092 0.000 2.339 268 D HA 0.123 4.763 4.640 0.000 0.000 0.217 268 D C 0.467 176.867 176.300 0.166 0.000 1.050 268 D CA 0.479 54.522 54.000 0.072 0.000 0.856 268 D CB 0.116 40.900 40.800 -0.027 0.000 0.922 268 D HN 0.892 nan 8.370 nan 0.000 0.518 269 Q N -1.364 118.460 119.800 0.041 0.000 2.511 269 Q HA 0.540 4.880 4.340 0.000 0.000 0.289 269 Q C -3.156 172.433 176.000 -0.685 0.000 1.021 269 Q CA -2.406 53.221 55.803 -0.294 0.000 0.785 269 Q CB 1.110 29.753 28.738 -0.157 0.000 1.472 269 Q HN -0.253 nan 8.270 nan 0.000 0.411 270 P HA 0.054 nan 4.420 nan 0.000 0.266 270 P C -1.290 175.852 177.300 -0.264 0.000 1.195 270 P CA 0.167 62.865 63.100 -0.669 0.000 0.768 270 P CB 0.391 31.802 31.700 -0.481 0.000 0.838 271 K N 3.313 123.650 120.400 -0.106 0.000 2.588 271 K HA 0.447 4.767 4.320 0.000 0.000 0.250 271 K C -0.894 175.778 176.600 0.120 0.000 0.972 271 K CA -0.597 55.701 56.287 0.018 0.000 0.821 271 K CB 0.895 33.432 32.500 0.062 0.000 1.249 271 K HN 0.452 nan 8.250 nan 0.000 0.442 272 I N -0.912 119.683 120.570 0.041 0.000 3.023 272 I HA 0.585 4.755 4.170 0.000 0.000 0.312 272 I C -0.808 175.306 176.117 -0.005 0.000 1.056 272 I CA -0.979 60.300 61.300 -0.036 0.000 1.033 272 I CB 1.923 39.713 38.000 -0.350 0.000 1.233 272 I HN 0.471 nan 8.210 nan 0.000 0.462 273 D N 2.918 123.231 120.400 -0.145 0.000 2.233 273 D HA 0.415 5.055 4.640 0.000 0.000 0.240 273 D C -1.863 174.414 176.300 -0.039 0.000 1.074 273 D CA -2.136 51.721 54.000 -0.238 0.000 0.838 273 D CB 1.949 42.288 40.800 -0.768 0.000 1.124 273 D HN 0.243 nan 8.370 nan 0.000 0.475 274 P HA -0.183 nan 4.420 nan 0.000 0.218 274 P C 0.514 177.781 177.300 -0.055 0.000 1.152 274 P CA 1.292 64.388 63.100 -0.007 0.000 0.857 274 P CB 0.157 31.856 31.700 -0.001 0.000 0.787 275 S N -2.140 113.496 115.700 -0.106 0.000 2.556 275 S HA 0.477 4.947 4.470 0.000 0.000 0.216 275 S C 1.083 175.496 174.600 -0.311 0.000 0.970 275 S CA 0.171 58.281 58.200 -0.149 0.000 0.912 275 S CB -0.411 62.737 63.200 -0.086 0.000 0.790 275 S HN 0.250 nan 8.310 nan 0.000 0.504 276 A N 1.564 124.099 122.820 -0.476 0.000 2.822 276 A HA -0.203 4.117 4.320 0.000 0.000 0.287 276 A C 1.520 178.600 177.584 -0.840 0.000 1.479 276 A CA 0.887 52.285 52.037 -1.065 0.000 0.779 276 A CB -2.550 15.674 19.000 -1.294 0.000 1.022 276 A HN 1.199 nan 8.150 nan 0.000 0.532 277 S N -1.598 113.831 115.700 -0.452 0.000 2.575 277 S HA 0.452 4.922 4.470 0.000 0.000 0.215 277 S C 0.287 175.031 174.600 0.241 0.000 0.966 277 S CA 0.684 58.864 58.200 -0.034 0.000 0.911 277 S CB -0.314 62.973 63.200 0.146 0.000 0.780 277 S HN 1.872 nan 8.310 nan 0.000 0.514 278 Y N -0.180 120.147 120.300 0.044 0.000 2.553 278 Y HA 0.770 5.320 4.550 0.000 0.000 0.347 278 Y C -0.561 175.376 175.900 0.061 0.000 1.019 278 Y CA -3.182 54.937 58.100 0.032 0.000 1.032 278 Y CB 0.183 38.593 38.460 -0.083 0.000 1.284 278 Y HN 0.034 nan 8.280 nan 0.000 0.466 279 F N 0.295 120.410 119.950 0.275 0.000 2.378 279 F HA 0.659 5.186 4.527 0.000 0.000 0.319 279 F C -0.351 175.494 175.800 0.075 0.000 1.155 279 F CA -2.091 55.943 58.000 0.057 0.000 1.157 279 F CB 0.803 39.553 39.000 -0.416 0.000 1.252 279 F HN 0.783 nan 8.300 nan 0.000 0.550 280 C N 3.937 123.475 119.300 0.395 0.000 2.478 280 C HA 0.597 5.058 4.460 0.000 0.000 0.334 280 C C -1.778 173.504 174.990 0.486 0.000 1.106 280 C CA -0.596 58.644 59.018 0.371 0.000 1.363 280 C CB -1.295 26.593 27.740 0.247 0.000 1.941 280 C HN 0.659 nan 8.230 nan 0.000 0.436 281 Y N 5.541 126.105 120.300 0.439 0.000 2.345 281 Y HA 0.450 5.000 4.550 0.000 0.000 0.331 281 Y C -2.108 173.898 175.900 0.178 0.000 0.959 281 Y CA -3.216 55.022 58.100 0.230 0.000 1.204 281 Y CB 0.746 39.261 38.460 0.092 0.000 1.135 281 Y HN 0.520 nan 8.280 nan 0.000 0.477 282 P HA 0.147 nan 4.420 nan 0.000 0.268 282 P C -0.002 177.193 177.300 -0.176 0.000 1.205 282 P CA 0.384 63.458 63.100 -0.043 0.000 0.771 282 P CB 1.357 33.044 31.700 -0.023 0.000 0.858 283 A N 2.823 125.442 122.820 -0.336 0.000 1.984 283 A HA 0.235 4.555 4.320 0.000 0.000 0.203 283 A C 0.304 177.678 177.584 -0.351 0.000 1.292 283 A CA 1.192 52.958 52.037 -0.452 0.000 0.782 283 A CB -0.291 18.288 19.000 -0.701 0.000 0.924 283 A HN 0.634 nan 8.150 nan 0.000 0.475 284 D N -3.848 116.357 120.400 -0.324 0.000 2.838 284 D HA 0.275 4.915 4.640 0.000 0.000 0.334 284 D C 0.213 176.349 176.300 -0.273 0.000 1.315 284 D CA -0.684 53.185 54.000 -0.218 0.000 0.917 284 D CB 0.234 40.981 40.800 -0.089 0.000 1.435 284 D HN -0.283 nan 8.370 nan 0.000 0.517 285 K N -0.742 119.604 120.400 -0.090 0.000 2.160 285 K HA -0.039 4.281 4.320 0.000 0.000 0.206 285 K C 1.379 178.036 176.600 0.094 0.000 1.047 285 K CA 2.063 58.361 56.287 0.019 0.000 0.930 285 K CB -0.762 31.767 32.500 0.048 0.000 0.720 285 K HN 0.738 nan 8.250 nan 0.000 0.450 286 T N -2.758 111.810 114.554 0.023 0.000 3.228 286 T HA 0.206 4.556 4.350 0.000 0.000 0.278 286 T C -0.407 174.110 174.700 -0.305 0.000 1.014 286 T CA -0.621 61.467 62.100 -0.021 0.000 0.904 286 T CB -0.200 68.615 68.868 -0.089 0.000 1.110 286 T HN 0.034 nan 8.240 nan 0.000 0.541 287 H N 0.157 119.126 119.070 -0.169 0.000 2.934 287 H HA 0.534 5.090 4.556 0.000 0.000 0.340 287 H C -1.796 173.281 175.328 -0.418 0.000 1.008 287 H CA -0.649 55.334 56.048 -0.108 0.000 1.317 287 H CB 0.986 30.730 29.762 -0.030 0.000 1.670 287 H HN 0.216 nan 8.280 nan 0.000 0.516 288 Y N 1.932 122.344 120.300 0.187 0.000 2.373 288 Y HA 0.293 4.843 4.550 0.000 0.000 0.336 288 Y C -0.749 175.276 175.900 0.209 0.000 0.979 288 Y CA -0.993 57.212 58.100 0.174 0.000 1.080 288 Y CB 1.566 40.098 38.460 0.121 0.000 1.190 288 Y HN 0.460 nan 8.280 nan 0.000 0.446 289 L N 5.140 126.591 121.223 0.380 0.000 2.283 289 L HA 0.459 4.799 4.340 0.000 0.000 0.287 289 L C -1.063 176.008 176.870 0.334 0.000 1.073 289 L CA 0.005 55.074 54.840 0.381 0.000 0.822 289 L CB -0.064 42.296 42.059 0.501 0.000 1.186 289 L HN 0.549 nan 8.230 nan 0.000 0.436 290 L N 5.242 126.531 121.223 0.109 0.000 2.325 290 L HA 0.891 5.231 4.340 0.000 0.000 0.279 290 L C 0.524 177.121 176.870 -0.455 0.000 1.054 290 L CA -0.465 54.281 54.840 -0.156 0.000 0.804 290 L CB 1.419 43.310 42.059 -0.280 0.000 1.200 290 L HN 0.761 nan 8.230 nan 0.000 0.436 291 G N 0.683 108.826 108.800 -1.096 0.000 2.601 291 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 291 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 291 G C -1.525 172.808 174.900 -0.945 0.000 1.456 291 G CA -0.426 44.009 45.100 -1.108 0.000 0.804 291 G HN 0.748 nan 8.290 nan 0.000 0.499 292 G N 0.701 109.296 108.800 -0.342 0.000 2.557 292 G HA2 0.718 4.678 3.960 0.000 0.000 0.310 292 G HA3 0.718 4.678 3.960 0.000 0.000 0.310 292 G C -2.979 171.918 174.900 -0.005 0.000 1.328 292 G CA -1.426 43.626 45.100 -0.079 0.000 0.945 292 G HN 0.440 nan 8.290 nan 0.000 0.494 293 P HA 0.383 nan 4.420 nan 0.000 0.286 293 P C -0.494 176.708 177.300 -0.165 0.000 1.269 293 P CA -0.565 62.526 63.100 -0.014 0.000 0.787 293 P CB 2.015 33.716 31.700 0.002 0.000 0.920 294 V N 4.667 124.507 119.914 -0.123 0.000 2.376 294 V HA 0.177 4.297 4.120 0.000 0.000 0.287 294 V C 1.181 177.217 176.094 -0.096 0.000 1.015 294 V CA -0.456 61.766 62.300 -0.130 0.000 0.834 294 V CB 1.101 32.882 31.823 -0.069 0.000 1.001 294 V HN 0.408 nan 8.190 nan 0.000 0.428 295 N N 2.812 121.452 118.700 -0.100 0.000 2.084 295 N HA -0.090 4.650 4.740 0.000 0.000 0.190 295 N C 0.775 176.269 175.510 -0.028 0.000 1.030 295 N CA 1.272 54.301 53.050 -0.035 0.000 0.849 295 N CB -0.073 38.400 38.487 -0.024 0.000 1.012 295 N HN 0.584 nan 8.380 nan 0.000 0.423 296 N N 1.233 119.909 118.700 -0.039 0.000 3.188 296 N HA 0.157 4.898 4.740 0.000 0.000 0.279 296 N C 0.632 176.089 175.510 -0.087 0.000 1.213 296 N CA -0.021 53.006 53.050 -0.039 0.000 1.138 296 N CB 0.699 39.175 38.487 -0.019 0.000 1.417 296 N HN 0.207 nan 8.380 nan 0.000 0.526 297 G N 0.236 108.962 108.800 -0.122 0.000 3.434 297 G HA2 0.225 4.185 3.960 0.000 0.000 0.192 297 G HA3 0.225 4.185 3.960 0.000 0.000 0.192 297 G C 1.170 175.859 174.900 -0.353 0.000 1.704 297 G CA 0.183 45.117 45.100 -0.278 0.000 0.936 297 G HN 0.308 nan 8.290 nan 0.000 0.623 298 G N -0.014 108.623 108.800 -0.272 0.000 2.479 298 G HA2 -0.157 3.803 3.960 0.000 0.000 0.220 298 G HA3 -0.157 3.803 3.960 0.000 0.000 0.220 298 G C 1.685 176.641 174.900 0.092 0.000 1.115 298 G CA 0.819 45.883 45.100 -0.059 0.000 0.757 298 G HN 0.418 nan 8.290 nan 0.000 0.560 299 I N 0.309 120.910 120.570 0.052 0.000 2.264 299 I HA -0.167 4.003 4.170 0.000 0.000 0.248 299 I C 2.512 178.716 176.117 0.145 0.000 1.111 299 I CA 0.911 62.269 61.300 0.097 0.000 1.382 299 I CB 0.131 38.171 38.000 0.066 0.000 1.060 299 I HN 0.085 nan 8.210 nan 0.000 0.418 300 V N 0.436 120.419 119.914 0.115 0.000 2.488 300 V HA -0.262 3.858 4.120 0.000 0.000 0.246 300 V C 2.156 178.409 176.094 0.265 0.000 1.046 300 V CA 1.819 64.238 62.300 0.197 0.000 1.053 300 V CB -0.774 31.137 31.823 0.146 0.000 0.679 300 V HN 0.507 nan 8.190 nan 0.000 0.458 301 F N 1.686 121.646 119.950 0.017 0.000 2.095 301 F HA -0.250 4.277 4.527 0.000 0.000 0.298 301 F C 2.397 178.141 175.800 -0.094 0.000 1.104 301 F CA 2.345 60.311 58.000 -0.057 0.000 1.232 301 F CB -0.359 38.665 39.000 0.039 0.000 0.987 301 F HN 0.173 nan 8.300 nan 0.000 0.475 302 N N -0.536 118.264 118.700 0.165 0.000 2.120 302 N HA -0.281 4.460 4.740 0.000 0.000 0.188 302 N C 2.021 177.552 175.510 0.036 0.000 1.024 302 N CA 1.559 54.655 53.050 0.076 0.000 0.852 302 N CB -0.660 37.925 38.487 0.163 0.000 1.003 302 N HN 0.573 nan 8.380 nan 0.000 0.424 303 W N 1.966 123.248 121.300 -0.031 0.000 2.317 303 W HA -0.166 4.494 4.660 -0.000 0.000 0.318 303 W C 2.397 178.908 176.519 -0.015 0.000 1.227 303 W CA 2.614 59.958 57.345 -0.002 0.000 1.269 303 W CB -0.626 28.854 29.460 0.034 0.000 1.155 303 W HN 0.136 nan 8.180 nan 0.000 0.484 304 A N 0.721 123.451 122.820 -0.150 0.000 1.902 304 A HA -0.192 4.128 4.320 0.000 0.000 0.217 304 A C 2.143 179.605 177.584 -0.203 0.000 1.181 304 A CA 1.870 53.681 52.037 -0.377 0.000 0.623 304 A CB -1.103 17.875 19.000 -0.036 0.000 0.818 304 A HN 0.453 nan 8.150 nan 0.000 0.443 305 R N -0.363 119.902 120.500 -0.391 0.000 2.113 305 R HA -0.241 4.099 4.340 0.000 0.000 0.244 305 R C 2.230 178.543 176.300 0.022 0.000 1.142 305 R CA 2.243 58.238 56.100 -0.176 0.000 0.953 305 R CB -0.291 29.748 30.300 -0.435 0.000 0.860 305 R HN 0.710 nan 8.270 nan 0.000 0.438 306 Q N -1.504 118.224 119.800 -0.120 0.000 2.212 306 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 306 Q C 1.797 177.697 176.000 -0.166 0.000 0.950 306 Q CA 1.566 57.312 55.803 -0.094 0.000 0.863 306 Q CB 0.460 29.148 28.738 -0.083 0.000 0.944 306 Q HN 0.349 nan 8.270 nan 0.000 0.465 307 T N 0.822 115.136 114.554 -0.400 0.000 2.901 307 T HA -0.007 4.343 4.350 0.000 0.000 0.252 307 T C 1.592 176.070 174.700 -0.371 0.000 1.035 307 T CA 0.396 62.204 62.100 -0.487 0.000 1.142 307 T CB 0.050 68.277 68.868 -1.069 0.000 0.869 307 T HN 0.005 nan 8.240 nan 0.000 0.442 308 L N -0.186 120.803 121.223 -0.389 0.000 2.156 308 L HA 0.289 4.629 4.340 0.000 0.000 0.208 308 L C 0.199 176.719 176.870 -0.583 0.000 1.095 308 L CA 1.359 55.928 54.840 -0.453 0.000 0.770 308 L CB -0.631 41.166 42.059 -0.437 0.000 0.914 308 L HN 0.177 nan 8.230 nan 0.000 0.439 312 D N 0.884 121.301 120.400 0.030 0.000 2.755 312 D HA -0.132 4.508 4.640 0.000 0.000 0.227 312 D C 0.103 176.401 176.300 -0.002 0.000 1.211 312 D CA 1.597 55.607 54.000 0.016 0.000 0.663 312 D CB -0.619 40.188 40.800 0.012 0.000 0.983 312 D HN 0.562 nan 8.370 nan 0.000 0.407 313 E N 0.322 120.513 120.200 -0.016 0.000 2.608 313 E HA 0.006 4.356 4.350 0.000 0.000 0.259 313 E C 0.555 177.123 176.600 -0.054 0.000 0.951 313 E CA 0.383 56.725 56.400 -0.095 0.000 0.945 313 E CB 0.541 30.107 29.700 -0.224 0.000 0.916 313 E HN 0.337 nan 8.360 nan 0.000 0.477 314 T N 2.120 116.648 114.554 -0.043 0.000 2.828 314 T HA 0.220 4.571 4.350 0.000 0.000 0.290 314 T C -1.691 173.038 174.700 0.049 0.000 1.019 314 T CA -1.405 60.698 62.100 0.005 0.000 1.031 314 T CB 1.053 69.925 68.868 0.007 0.000 1.001 314 T HN 0.252 nan 8.240 nan 0.000 0.531 315 P HA -0.112 nan 4.420 nan 0.000 0.216 315 P C 1.754 179.205 177.300 0.251 0.000 1.150 315 P CA 0.926 64.203 63.100 0.295 0.000 0.837 315 P CB 0.046 31.905 31.700 0.265 0.000 0.786 316 Q N -0.041 119.827 119.800 0.114 0.000 2.124 316 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 316 Q C 1.617 177.637 176.000 0.033 0.000 0.977 316 Q CA 1.755 57.599 55.803 0.068 0.000 0.850 316 Q CB -1.054 27.697 28.738 0.021 0.000 0.901 316 Q HN 0.173 nan 8.270 nan 0.000 0.429 317 D N -0.723 119.668 120.400 -0.015 0.000 2.117 317 D HA -0.153 4.487 4.640 0.000 0.000 0.197 317 D C 1.524 177.713 176.300 -0.185 0.000 0.987 317 D CA 0.891 54.821 54.000 -0.117 0.000 0.829 317 D CB -0.406 40.285 40.800 -0.181 0.000 0.961 317 D HN 0.281 nan 8.370 nan 0.000 0.460 318 F N 1.497 121.263 119.950 -0.308 0.000 2.095 318 F HA -0.154 4.373 4.527 0.000 0.000 0.298 318 F C 2.204 177.966 175.800 -0.062 0.000 1.104 318 F CA 1.165 58.965 58.000 -0.333 0.000 1.232 318 F CB -0.339 38.496 39.000 -0.275 0.000 0.987 318 F HN -0.117 nan 8.300 nan 0.000 0.475 319 L N -0.212 121.223 121.223 0.354 0.000 2.012 319 L HA -0.254 4.086 4.340 0.000 0.000 0.210 319 L C 2.240 179.054 176.870 -0.093 0.000 1.073 319 L CA 1.581 56.550 54.840 0.216 0.000 0.748 319 L CB -0.944 41.233 42.059 0.197 0.000 0.891 319 L HN 0.096 nan 8.230 nan 0.000 0.431 320 D N -0.204 120.137 120.400 -0.099 0.000 2.104 320 D HA -0.160 4.480 4.640 0.000 0.000 0.194 320 D C 2.313 178.513 176.300 -0.166 0.000 0.994 320 D CA 1.216 55.126 54.000 -0.148 0.000 0.830 320 D CB -0.284 40.452 40.800 -0.107 0.000 0.959 320 D HN 0.115 nan 8.370 nan 0.000 0.452 321 V N 1.425 121.235 119.914 -0.172 0.000 2.307 321 V HA -0.214 3.906 4.120 0.000 0.000 0.245 321 V C 2.551 178.564 176.094 -0.136 0.000 1.045 321 V CA 1.768 63.984 62.300 -0.140 0.000 1.024 321 V CB -0.836 30.918 31.823 -0.115 0.000 0.651 321 V HN 0.186 nan 8.190 nan 0.000 0.449 322 A N -0.815 121.902 122.820 -0.172 0.000 1.978 322 A HA -0.289 4.031 4.320 0.000 0.000 0.220 322 A C 2.130 179.651 177.584 -0.104 0.000 1.170 322 A CA 1.830 53.819 52.037 -0.079 0.000 0.636 322 A CB -0.506 18.542 19.000 0.080 0.000 0.810 322 A HN 0.642 nan 8.150 nan 0.000 0.448 323 Q N -0.565 119.050 119.800 -0.308 0.000 2.437 323 Q HA -0.092 4.248 4.340 0.000 0.000 0.210 323 Q C 1.856 177.765 176.000 -0.153 0.000 0.972 323 Q CA 1.431 57.004 55.803 -0.384 0.000 0.903 323 Q CB -0.310 28.066 28.738 -0.604 0.000 0.967 323 Q HN 0.894 nan 8.270 nan 0.000 0.486 324 T N -2.730 111.761 114.554 -0.105 0.000 3.113 324 T HA 0.291 4.641 4.350 0.000 0.000 0.256 324 T C 0.655 175.344 174.700 -0.019 0.000 1.131 324 T CA 0.145 62.212 62.100 -0.056 0.000 1.074 324 T CB 0.174 69.011 68.868 -0.052 0.000 0.944 324 T HN 0.155 nan 8.240 nan 0.000 0.516 325 A N 2.956 125.778 122.820 0.004 0.000 2.293 325 A HA 0.687 5.007 4.320 0.000 0.000 0.302 325 A C -2.292 175.334 177.584 0.070 0.000 1.119 325 A CA -2.059 50.005 52.037 0.044 0.000 0.823 325 A CB 0.502 19.551 19.000 0.081 0.000 1.097 325 A HN 0.286 nan 8.150 nan 0.000 0.491 326 P HA 0.276 nan 4.420 nan 0.000 0.272 326 P C -0.181 177.182 177.300 0.105 0.000 1.230 326 P CA -0.015 63.125 63.100 0.067 0.000 0.788 326 P CB 0.636 32.359 31.700 0.040 0.000 0.949 327 A N 1.248 124.118 122.820 0.084 0.000 2.548 327 A HA 0.399 4.719 4.320 0.000 0.000 0.247 327 A C 1.438 178.990 177.584 -0.053 0.000 1.067 327 A CA 0.867 52.933 52.037 0.049 0.000 0.757 327 A CB -1.577 17.381 19.000 -0.071 0.000 0.996 327 A HN 0.896 nan 8.150 nan 0.000 0.504 328 G N 1.222 110.059 108.800 0.062 0.000 2.195 328 G HA2 -0.087 3.873 3.960 0.000 0.000 0.224 328 G HA3 -0.087 3.873 3.960 0.000 0.000 0.224 328 G C 0.604 175.650 174.900 0.242 0.000 0.990 328 G CA 0.288 45.469 45.100 0.135 0.000 0.639 328 G HN 2.009 nan 8.290 nan 0.000 0.514 329 S N -0.362 115.479 115.700 0.234 0.000 3.521 329 S HA -0.282 4.188 4.470 0.000 0.000 0.362 329 S C 1.141 175.912 174.600 0.285 0.000 1.044 329 S CA 1.760 60.116 58.200 0.260 0.000 1.091 329 S CB -1.099 62.293 63.200 0.319 0.000 0.908 329 S HN 1.749 nan 8.310 nan 0.000 0.473 330 R N -0.324 120.290 120.500 0.189 0.000 3.416 330 R HA -0.242 4.098 4.340 0.000 0.000 0.263 330 R C 0.147 176.638 176.300 0.318 0.000 1.053 330 R CA 0.586 56.785 56.100 0.166 0.000 0.705 330 R CB -2.141 28.144 30.300 -0.024 0.000 1.124 330 R HN 0.587 nan 8.270 nan 0.000 0.444 331 N N -1.680 117.177 118.700 0.262 0.000 2.800 331 N HA -0.188 4.552 4.740 0.000 0.000 0.250 331 N C -0.332 175.318 175.510 0.233 0.000 1.078 331 N CA 1.423 54.614 53.050 0.235 0.000 0.804 331 N CB -0.641 37.952 38.487 0.176 0.000 1.135 331 N HN 0.369 nan 8.380 nan 0.000 0.565 332 L N 1.448 122.828 121.223 0.262 0.000 2.410 332 L HA 0.334 4.674 4.340 0.000 0.000 0.273 332 L C 0.044 177.067 176.870 0.256 0.000 1.144 332 L CA 0.035 54.950 54.840 0.125 0.000 0.863 332 L CB 0.346 42.432 42.059 0.045 0.000 1.140 332 L HN 0.028 nan 8.230 nan 0.000 0.463 333 I N 6.138 126.837 120.570 0.215 0.000 2.359 333 I HA 0.235 4.405 4.170 0.000 0.000 0.294 333 I C -0.604 175.657 176.117 0.241 0.000 0.987 333 I CA -0.317 61.127 61.300 0.239 0.000 1.225 333 I CB 1.018 39.069 38.000 0.084 0.000 1.366 333 I HN 0.544 nan 8.210 nan 0.000 0.466 334 F N 7.493 127.494 119.950 0.084 0.000 2.382 334 F HA 0.490 5.017 4.527 -0.000 0.000 0.361 334 F C -0.707 174.994 175.800 -0.166 0.000 1.109 334 F CA -0.716 57.177 58.000 -0.178 0.000 1.031 334 F CB 0.847 39.703 39.000 -0.241 0.000 1.234 334 F HN 0.221 nan 8.300 nan 0.000 0.445 335 L N 8.874 129.599 121.223 -0.830 0.000 2.315 335 L HA 0.331 4.671 4.340 0.000 0.000 0.283 335 L C -1.682 174.263 176.870 -1.541 0.000 1.089 335 L CA -1.531 52.666 54.840 -1.072 0.000 0.833 335 L CB 0.741 42.230 42.059 -0.949 0.000 1.170 335 L HN 0.479 nan 8.230 nan 0.000 0.442 336 P HA 0.013 nan 4.420 nan 0.000 0.253 336 P C -0.282 176.698 177.300 -0.533 0.000 1.459 336 P CA -0.017 62.562 63.100 -0.868 0.000 0.908 336 P CB -0.068 31.534 31.700 -0.163 0.000 1.470 337 Y N -0.140 119.887 120.300 -0.454 0.000 3.103 337 Y HA 0.102 4.652 4.550 0.000 0.000 0.389 337 Y C 1.706 177.363 175.900 -0.405 0.000 1.082 337 Y CA -0.666 57.203 58.100 -0.385 0.000 1.987 337 Y CB -1.377 36.818 38.460 -0.441 0.000 2.096 337 Y HN -0.151 nan 8.280 nan 0.000 0.423 338 L N 0.320 121.380 121.223 -0.272 0.000 2.083 338 L HA -0.074 4.266 4.340 0.000 0.000 0.209 338 L C 2.243 178.968 176.870 -0.242 0.000 1.083 338 L CA 1.812 56.451 54.840 -0.335 0.000 0.752 338 L CB -0.678 41.120 42.059 -0.436 0.000 0.899 338 L HN 0.514 nan 8.230 nan 0.000 0.433 339 G N -1.565 107.138 108.800 -0.162 0.000 3.814 339 G HA2 0.468 4.428 3.960 0.000 0.000 0.293 339 G HA3 0.468 4.428 3.960 0.000 0.000 0.293 339 G C 0.664 175.502 174.900 -0.104 0.000 1.243 339 G CA 0.214 45.245 45.100 -0.114 0.000 1.053 339 G HN 0.573 nan 8.290 nan 0.000 0.562 340 G N -0.018 108.690 108.800 -0.153 0.000 2.877 340 G HA2 0.068 4.028 3.960 0.000 0.000 0.279 340 G HA3 0.068 4.028 3.960 0.000 0.000 0.279 340 G C -0.597 174.204 174.900 -0.165 0.000 1.431 340 G CA 0.069 45.068 45.100 -0.168 0.000 0.883 340 G HN 0.809 nan 8.290 nan 0.000 0.547 341 E N -0.980 119.087 120.200 -0.222 0.000 2.366 341 E HA 0.661 5.011 4.350 0.000 0.000 0.278 341 E C 0.811 177.197 176.600 -0.356 0.000 0.923 341 E CA -0.708 55.525 56.400 -0.278 0.000 0.761 341 E CB 1.458 30.918 29.700 -0.400 0.000 1.231 341 E HN 0.642 nan 8.360 nan 0.000 0.443 342 R N 1.211 121.396 120.500 -0.525 0.000 1.511 342 R HA 0.664 5.004 4.340 0.000 0.000 0.111 342 R C -0.000 175.298 176.300 -1.670 0.000 1.705 342 R CA 0.003 55.407 56.100 -1.160 0.000 1.912 342 R CB -0.454 29.195 30.300 -1.086 0.000 1.115 342 R HN 0.512 nan 8.270 nan 0.000 0.582 343 A N 2.521 124.450 122.820 -1.486 0.000 2.511 343 A HA 0.123 4.443 4.320 0.000 0.000 0.242 343 A C -1.900 175.434 177.584 -0.415 0.000 1.069 343 A CA -0.847 50.721 52.037 -0.782 0.000 0.763 343 A CB 0.043 18.893 19.000 -0.250 0.000 1.001 343 A HN 0.397 nan 8.150 nan 0.000 0.498 344 P HA 0.078 nan 4.420 nan 0.000 0.264 344 P C 0.875 178.123 177.300 -0.087 0.000 1.259 344 P CA 0.358 63.397 63.100 -0.102 0.000 0.841 344 P CB 0.008 31.729 31.700 0.034 0.000 1.232 345 I N -6.804 113.615 120.570 -0.252 0.000 3.645 345 I HA 0.256 4.426 4.170 0.000 0.000 0.300 345 I C -0.034 176.076 176.117 -0.012 0.000 1.260 345 I CA -0.223 60.986 61.300 -0.153 0.000 1.365 345 I CB -1.011 36.779 38.000 -0.350 0.000 1.077 345 I HN -0.278 nan 8.210 nan 0.000 0.439 346 W N 3.088 124.312 121.300 -0.126 0.000 6.544 346 W HA -0.249 4.411 4.660 0.000 0.000 0.423 346 W C -0.221 176.252 176.519 -0.076 0.000 1.688 346 W CA 0.720 58.022 57.345 -0.072 0.000 1.082 346 W CB -1.624 27.799 29.460 -0.062 0.000 2.917 346 W HN 0.385 nan 8.180 nan 0.000 1.481 347 D N 0.038 120.434 120.400 -0.006 0.000 2.476 347 D HA 0.523 5.163 4.640 0.000 0.000 0.251 347 D C 0.766 177.023 176.300 -0.072 0.000 1.291 347 D CA 0.221 54.206 54.000 -0.024 0.000 0.939 347 D CB 1.242 42.007 40.800 -0.058 0.000 1.221 347 D HN 0.040 nan 8.370 nan 0.000 0.567 348 A N 3.755 126.568 122.820 -0.012 0.000 2.121 348 A HA -0.110 4.210 4.320 0.000 0.000 0.218 348 A C 1.428 178.971 177.584 -0.069 0.000 1.154 348 A CA 0.745 52.765 52.037 -0.028 0.000 0.679 348 A CB -0.077 18.913 19.000 -0.016 0.000 0.795 348 A HN 0.508 nan 8.150 nan 0.000 0.458 349 N N 0.209 118.873 118.700 -0.060 0.000 2.336 349 N HA 0.200 4.940 4.740 0.000 0.000 0.189 349 N C 0.613 176.032 175.510 -0.152 0.000 1.113 349 N CA 0.684 53.706 53.050 -0.047 0.000 0.858 349 N CB -0.162 38.352 38.487 0.045 0.000 0.970 349 N HN 0.441 nan 8.380 nan 0.000 0.471 350 A N 1.083 123.706 122.820 -0.329 0.000 2.520 350 A HA 0.285 4.605 4.320 0.000 0.000 0.235 350 A C 0.595 177.772 177.584 -0.678 0.000 1.065 350 A CA 0.328 51.872 52.037 -0.821 0.000 0.764 350 A CB 0.406 18.949 19.000 -0.763 0.000 1.002 350 A HN 0.213 nan 8.150 nan 0.000 0.502 351 R N -0.009 119.936 120.500 -0.924 0.000 2.888 351 R HA 0.589 4.929 4.340 0.000 0.000 0.264 351 R C 0.388 176.393 176.300 -0.491 0.000 1.045 351 R CA -0.261 55.496 56.100 -0.572 0.000 0.962 351 R CB 1.956 31.895 30.300 -0.602 0.000 1.210 351 R HN 0.879 nan 8.270 nan 0.000 0.479 352 G N -0.103 108.416 108.800 -0.468 0.000 2.504 352 G HA2 0.495 4.455 3.960 0.000 0.000 0.288 352 G HA3 0.495 4.455 3.960 0.000 0.000 0.288 352 G C -0.883 173.756 174.900 -0.436 0.000 1.182 352 G CA -0.218 44.529 45.100 -0.589 0.000 0.894 352 G HN 0.352 nan 8.290 nan 0.000 0.521 353 S N -1.092 114.277 115.700 -0.552 0.000 2.537 353 S HA 0.511 4.982 4.470 0.000 0.000 0.270 353 S C -1.520 172.941 174.600 -0.232 0.000 1.142 353 S CA -0.443 57.617 58.200 -0.233 0.000 0.870 353 S CB 1.453 64.579 63.200 -0.124 0.000 1.112 353 S HN 0.417 nan 8.310 nan 0.000 0.466 354 F N 1.647 121.677 119.950 0.132 0.000 2.404 354 F HA 0.609 5.137 4.527 0.000 0.000 0.354 354 F C -0.086 175.751 175.800 0.061 0.000 1.122 354 F CA -0.584 57.521 58.000 0.175 0.000 1.080 354 F CB 1.391 40.508 39.000 0.195 0.000 1.131 354 F HN 0.188 nan 8.300 nan 0.000 0.471 355 V N 2.123 122.146 119.914 0.182 0.000 2.588 355 V HA 0.748 4.868 4.120 0.000 0.000 0.304 355 V C 0.268 176.394 176.094 0.053 0.000 1.042 355 V CA -0.634 61.718 62.300 0.087 0.000 0.877 355 V CB 1.304 33.141 31.823 0.022 0.000 0.996 355 V HN 0.932 nan 8.190 nan 0.000 0.425 356 G N 4.199 113.011 108.800 0.020 0.000 2.155 356 G HA2 -0.136 3.824 3.960 0.000 0.000 0.135 356 G HA3 -0.136 3.824 3.960 0.000 0.000 0.135 356 G C -0.301 174.528 174.900 -0.119 0.000 1.023 356 G CA -0.510 44.582 45.100 -0.014 0.000 0.688 356 G HN 0.568 nan 8.290 nan 0.000 0.499 357 L N 0.802 121.968 121.223 -0.094 0.000 2.426 357 L HA 0.646 4.986 4.340 0.000 0.000 0.271 357 L C 0.811 177.742 176.870 0.103 0.000 1.169 357 L CA 0.361 55.137 54.840 -0.107 0.000 0.836 357 L CB 1.305 43.337 42.059 -0.045 0.000 1.112 357 L HN 0.192 nan 8.230 nan 0.000 0.465 358 T N 1.722 116.483 114.554 0.345 0.000 2.843 358 T HA 0.421 4.771 4.350 0.000 0.000 0.302 358 T C -0.164 174.649 174.700 0.188 0.000 1.232 358 T CA -0.822 61.439 62.100 0.268 0.000 1.009 358 T CB 1.709 70.755 68.868 0.297 0.000 1.254 358 T HN 0.480 nan 8.240 nan 0.000 0.504 362 Q N 0.961 120.775 119.800 0.023 0.000 2.364 362 Q HA 0.278 4.618 4.340 0.000 0.000 0.204 362 Q C 1.236 177.196 176.000 -0.067 0.000 1.002 362 Q CA -1.048 54.736 55.803 -0.032 0.000 1.012 362 Q CB 1.431 30.144 28.738 -0.041 0.000 1.188 362 Q HN 0.351 nan 8.270 nan 0.000 0.522 363 K N 0.469 120.800 120.400 -0.116 0.000 2.074 363 K HA -0.162 4.158 4.320 0.000 0.000 0.209 363 K C -0.999 175.520 176.600 -0.135 0.000 1.048 363 K CA 1.962 58.131 56.287 -0.196 0.000 0.926 363 K CB -1.137 31.220 32.500 -0.238 0.000 0.713 363 K HN 0.260 nan 8.250 nan 0.000 0.444 364 P HA -0.116 nan 4.420 nan 0.000 0.215 364 P C -0.232 177.076 177.300 0.015 0.000 1.157 364 P CA 1.176 64.257 63.100 -0.030 0.000 0.868 364 P CB 0.010 31.699 31.700 -0.018 0.000 0.788 368 R N 0.802 121.407 120.500 0.175 0.000 2.096 368 R HA -0.040 4.300 4.340 0.000 0.000 0.235 368 R C 2.124 178.626 176.300 0.336 0.000 1.127 368 R CA 1.855 58.135 56.100 0.299 0.000 0.968 368 R CB -0.274 30.191 30.300 0.275 0.000 0.861 368 R HN 0.583 nan 8.270 nan 0.000 0.440 369 A N 0.308 123.325 122.820 0.328 0.000 1.972 369 A HA -0.090 4.230 4.320 0.000 0.000 0.219 369 A C 2.232 180.012 177.584 0.327 0.000 1.169 369 A CA 1.390 53.655 52.037 0.380 0.000 0.635 369 A CB -0.437 18.832 19.000 0.449 0.000 0.810 369 A HN 0.225 nan 8.150 nan 0.000 0.446 370 V N 0.191 120.196 119.914 0.151 0.000 2.287 370 V HA -0.293 3.827 4.120 0.000 0.000 0.248 370 V C 2.424 178.674 176.094 0.261 0.000 1.053 370 V CA 2.224 64.432 62.300 -0.153 0.000 1.027 370 V CB -0.615 31.119 31.823 -0.148 0.000 0.646 370 V HN 0.598 nan 8.190 nan 0.000 0.447 371 I N -0.373 120.433 120.570 0.393 0.000 2.202 371 I HA -0.227 3.943 4.170 0.000 0.000 0.242 371 I C 2.523 178.797 176.117 0.262 0.000 1.091 371 I CA 1.597 63.166 61.300 0.448 0.000 1.368 371 I CB -0.440 37.864 38.000 0.506 0.000 1.058 371 I HN 0.361 nan 8.210 nan 0.000 0.410 372 E N 0.778 121.089 120.200 0.185 0.000 2.118 372 E HA -0.180 4.170 4.350 0.000 0.000 0.195 372 E C 2.288 178.918 176.600 0.049 0.000 0.992 372 E CA 1.237 57.611 56.400 -0.044 0.000 0.804 372 E CB -0.317 29.437 29.700 0.090 0.000 0.741 372 E HN 0.610 nan 8.360 nan 0.000 0.458 373 G N 1.055 110.083 108.800 0.381 0.000 2.408 373 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 373 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 373 G C 1.588 176.693 174.900 0.341 0.000 1.150 373 G CA 0.368 45.789 45.100 0.535 0.000 0.776 373 G HN 0.106 nan 8.290 nan 0.000 0.542 374 I N 0.633 121.370 120.570 0.279 0.000 2.179 374 I HA -0.160 4.010 4.170 0.000 0.000 0.242 374 I C 2.633 178.801 176.117 0.085 0.000 1.088 374 I CA 0.951 62.325 61.300 0.124 0.000 1.357 374 I CB -0.146 37.841 38.000 -0.021 0.000 1.051 374 I HN 0.152 nan 8.210 nan 0.000 0.409 375 I N -0.378 120.236 120.570 0.073 0.000 2.252 375 I HA -0.271 3.899 4.170 0.000 0.000 0.245 375 I C 2.358 178.435 176.117 -0.066 0.000 1.102 375 I CA 1.251 62.556 61.300 0.007 0.000 1.385 375 I CB -0.381 37.539 38.000 -0.133 0.000 1.064 375 I HN 0.080 nan 8.210 nan 0.000 0.414 376 F N 1.281 121.133 119.950 -0.162 0.000 2.161 376 F HA -0.249 4.278 4.527 0.000 0.000 0.300 376 F C 2.396 178.039 175.800 -0.262 0.000 1.089 376 F CA 1.486 59.267 58.000 -0.364 0.000 1.282 376 F CB -1.120 37.406 39.000 -0.791 0.000 1.010 376 F HN 0.211 nan 8.300 nan 0.000 0.485 377 N N 0.497 119.260 118.700 0.105 0.000 2.120 377 N HA -0.175 4.565 4.740 0.000 0.000 0.188 377 N C 1.934 177.524 175.510 0.134 0.000 1.024 377 N CA 1.011 54.193 53.050 0.221 0.000 0.852 377 N CB -0.124 38.510 38.487 0.244 0.000 1.003 377 N HN 0.264 nan 8.380 nan 0.000 0.424 378 L N -0.154 121.134 121.223 0.108 0.000 2.093 378 L HA -0.161 4.179 4.340 0.000 0.000 0.208 378 L C 2.412 179.337 176.870 0.090 0.000 1.085 378 L CA 0.932 55.858 54.840 0.143 0.000 0.755 378 L CB -0.599 41.604 42.059 0.241 0.000 0.904 378 L HN 0.272 nan 8.230 nan 0.000 0.435 379 Y N 0.765 120.865 120.300 -0.333 0.000 2.293 379 Y HA -0.253 4.297 4.550 0.000 0.000 0.291 379 Y C 2.267 177.912 175.900 -0.425 0.000 1.137 379 Y CA 1.531 59.119 58.100 -0.853 0.000 1.202 379 Y CB -0.254 37.471 38.460 -1.224 0.000 0.990 379 Y HN 0.228 nan 8.280 nan 0.000 0.537 380 D N 0.039 120.314 120.400 -0.209 0.000 2.117 380 D HA -0.168 4.472 4.640 0.000 0.000 0.197 380 D C 2.185 178.465 176.300 -0.034 0.000 0.987 380 D CA 1.550 55.562 54.000 0.020 0.000 0.829 380 D CB -0.332 40.658 40.800 0.316 0.000 0.961 380 D HN 0.410 nan 8.370 nan 0.000 0.460 381 A N 0.626 123.442 122.820 -0.007 0.000 1.898 381 A HA 0.113 4.433 4.320 0.000 0.000 0.216 381 A C 2.414 179.986 177.584 -0.019 0.000 1.181 381 A CA 2.154 54.197 52.037 0.010 0.000 0.620 381 A CB -0.986 18.022 19.000 0.013 0.000 0.819 381 A HN 0.294 nan 8.150 nan 0.000 0.442 382 A N -0.493 122.310 122.820 -0.028 0.000 1.940 382 A HA -0.098 4.222 4.320 0.000 0.000 0.219 382 A C 2.415 179.937 177.584 -0.103 0.000 1.176 382 A CA 2.116 54.154 52.037 0.001 0.000 0.631 382 A CB -0.848 18.293 19.000 0.234 0.000 0.814 382 A HN 0.438 nan 8.150 nan 0.000 0.446 383 S N 0.456 116.002 115.700 -0.256 0.000 2.382 383 S HA -0.144 4.326 4.470 0.000 0.000 0.228 383 S C 1.872 176.417 174.600 -0.091 0.000 1.027 383 S CA 1.187 59.229 58.200 -0.263 0.000 0.991 383 S CB -0.436 62.496 63.200 -0.446 0.000 0.823 383 S HN 0.672 nan 8.310 nan 0.000 0.469 384 N N 1.513 120.198 118.700 -0.025 0.000 2.120 384 N HA -0.045 4.696 4.740 0.000 0.000 0.188 384 N C 1.521 177.070 175.510 0.065 0.000 1.024 384 N CA 0.788 53.894 53.050 0.092 0.000 0.852 384 N CB -0.607 37.995 38.487 0.191 0.000 1.003 384 N HN 0.196 nan 8.380 nan 0.000 0.424 385 L N 1.049 122.206 121.223 -0.110 0.000 1.989 385 L HA -0.132 4.208 4.340 0.000 0.000 0.211 385 L C 1.869 178.606 176.870 -0.221 0.000 1.071 385 L CA 1.446 56.065 54.840 -0.368 0.000 0.749 385 L CB -0.912 40.972 42.059 -0.293 0.000 0.890 385 L HN 0.273 nan 8.230 nan 0.000 0.431 386 I N -2.503 118.003 120.570 -0.107 0.000 3.875 386 I HA 0.118 4.288 4.170 0.000 0.000 0.329 386 I C 0.810 176.914 176.117 -0.023 0.000 1.295 386 I CA -0.413 60.850 61.300 -0.060 0.000 1.129 386 I CB -0.947 37.035 38.000 -0.031 0.000 1.008 386 I HN 0.071 nan 8.210 nan 0.000 0.413 387 K N 1.063 121.459 120.400 -0.007 0.000 2.382 387 K HA 0.181 4.502 4.320 0.000 0.000 0.275 387 K C -0.018 176.597 176.600 0.025 0.000 1.009 387 K CA -0.109 56.188 56.287 0.017 0.000 0.970 387 K CB 0.043 32.563 32.500 0.033 0.000 0.934 387 K HN 0.156 nan 8.250 nan 0.000 0.479 388 N N -0.862 117.853 118.700 0.025 0.000 2.753 388 N HA -0.189 4.551 4.740 0.000 0.000 0.251 388 N C -0.671 174.850 175.510 0.017 0.000 1.097 388 N CA 1.867 54.932 53.050 0.024 0.000 0.786 388 N CB -1.809 36.696 38.487 0.030 0.000 1.137 388 N HN 1.013 nan 8.380 nan 0.000 0.566 389 T N -2.945 111.616 114.554 0.012 0.000 2.838 389 T HA 0.547 4.897 4.350 0.000 0.000 0.292 389 T C -0.435 174.269 174.700 0.008 0.000 1.113 389 T CA -1.018 61.085 62.100 0.006 0.000 1.008 389 T CB 2.299 71.165 68.868 -0.004 0.000 1.259 389 T HN 0.233 nan 8.240 nan 0.000 0.520 390 K N 1.551 121.954 120.400 0.006 0.000 2.270 390 K HA 0.371 4.691 4.320 0.000 0.000 0.276 390 K C -0.167 176.437 176.600 0.006 0.000 1.023 390 K CA -0.859 55.433 56.287 0.007 0.000 0.955 390 K CB 0.698 33.200 32.500 0.003 0.000 0.975 390 K HN 0.516 nan 8.250 nan 0.000 0.471 391 K N 2.394 122.803 120.400 0.015 0.000 2.440 391 K HA 0.051 4.371 4.320 0.000 0.000 0.270 391 K C -1.940 174.660 176.600 -0.001 0.000 0.980 391 K CA -1.093 55.208 56.287 0.023 0.000 0.953 391 K CB -0.086 32.441 32.500 0.045 0.000 0.925 391 K HN 0.576 nan 8.250 nan 0.000 0.497 392 P HA -0.041 nan 4.420 nan 0.000 0.274 392 P C 0.777 178.028 177.300 -0.081 0.000 1.237 392 P CA -0.230 62.835 63.100 -0.059 0.000 0.793 392 P CB 0.600 32.272 31.700 -0.048 0.000 0.977 393 V N -2.009 117.801 119.914 -0.172 0.000 3.041 393 V HA 0.371 4.491 4.120 0.000 0.000 0.260 393 V C 0.611 176.639 176.094 -0.110 0.000 1.105 393 V CA 1.242 63.459 62.300 -0.138 0.000 1.125 393 V CB -1.144 30.570 31.823 -0.181 0.000 0.730 393 V HN 0.759 nan 8.190 nan 0.000 0.479 394 A N -0.159 122.573 122.820 -0.146 0.000 2.597 394 A HA 0.728 5.048 4.320 0.000 0.000 0.292 394 A C -1.326 176.219 177.584 -0.064 0.000 1.057 394 A CA -0.605 51.389 52.037 -0.073 0.000 0.674 394 A CB 1.207 20.187 19.000 -0.033 0.000 1.278 394 A HN 0.125 nan 8.150 nan 0.000 0.416 395 I N 1.884 122.400 120.570 -0.091 0.000 2.330 395 I HA 0.257 4.427 4.170 0.000 0.000 0.289 395 I C -0.163 175.890 176.117 -0.107 0.000 1.001 395 I CA -0.374 60.845 61.300 -0.135 0.000 1.193 395 I CB 0.713 38.526 38.000 -0.312 0.000 1.345 395 I HN 0.665 nan 8.210 nan 0.000 0.461 396 N N 5.099 123.764 118.700 -0.058 0.000 2.406 396 N HA 0.477 5.217 4.740 0.000 0.000 0.251 396 N C -0.280 175.177 175.510 -0.087 0.000 1.069 396 N CA -0.241 52.776 53.050 -0.054 0.000 0.947 396 N CB 1.374 39.844 38.487 -0.028 0.000 1.111 396 N HN 0.722 nan 8.380 nan 0.000 0.497 397 A N 2.181 124.941 122.820 -0.099 0.000 2.330 397 A HA 0.723 5.043 4.320 0.000 0.000 0.327 397 A C 0.079 177.610 177.584 -0.088 0.000 1.155 397 A CA -0.509 51.457 52.037 -0.119 0.000 0.803 397 A CB 1.040 19.935 19.000 -0.175 0.000 1.208 397 A HN 0.559 nan 8.150 nan 0.000 0.477 398 T N -1.451 113.058 114.554 -0.075 0.000 2.841 398 T HA 0.912 5.262 4.350 0.000 0.000 0.296 398 T C -0.110 174.565 174.700 -0.042 0.000 1.166 398 T CA -0.367 61.701 62.100 -0.053 0.000 1.007 398 T CB 1.421 70.269 68.868 -0.034 0.000 1.253 398 T HN 2.566 nan 8.240 nan 0.000 0.511 399 G N -0.974 107.808 108.800 -0.031 0.000 2.528 399 G HA2 0.409 4.369 3.960 0.000 0.000 0.681 399 G HA3 0.409 4.369 3.960 0.000 0.000 0.681 399 G C 0.605 175.494 174.900 -0.018 0.000 1.340 399 G CA -0.061 45.034 45.100 -0.007 0.000 0.855 399 G HN 1.419 nan 8.290 nan 0.000 0.649 400 G N -0.091 108.708 108.800 -0.000 0.000 2.448 400 G HA2 0.047 4.007 3.960 0.000 0.000 0.219 400 G HA3 0.047 4.007 3.960 0.000 0.000 0.219 400 G C 1.565 176.434 174.900 -0.052 0.000 1.127 400 G CA 1.832 46.918 45.100 -0.024 0.000 0.766 400 G HN 1.019 nan 8.290 nan 0.000 0.552 401 F N 0.440 120.294 119.950 -0.161 0.000 2.293 401 F HA 0.133 4.660 4.527 0.000 0.000 0.300 401 F C 1.535 177.187 175.800 -0.247 0.000 1.086 401 F CA 0.478 58.332 58.000 -0.244 0.000 1.375 401 F CB 0.198 39.087 39.000 -0.184 0.000 1.045 401 F HN 0.001 nan 8.300 nan 0.000 0.516 402 L N 0.473 121.540 121.223 -0.260 0.000 2.728 402 L HA 0.127 4.467 4.340 0.000 0.000 0.235 402 L C 1.894 178.583 176.870 -0.301 0.000 1.197 402 L CA 0.381 55.016 54.840 -0.343 0.000 0.992 402 L CB -1.187 40.745 42.059 -0.212 0.000 1.263 402 L HN 0.081 nan 8.230 nan 0.000 0.484 403 K N -0.000 120.235 120.400 -0.275 0.000 2.025 403 K HA -0.050 4.270 4.320 0.000 0.000 0.207 403 K C 1.001 177.492 176.600 -0.182 0.000 1.049 403 K CA 0.887 57.062 56.287 -0.187 0.000 0.933 403 K CB 0.197 32.604 32.500 -0.156 0.000 0.714 403 K HN 0.440 nan 8.250 nan 0.000 0.438 404 S N 0.775 116.341 115.700 -0.223 0.000 2.584 404 S HA 0.059 4.529 4.470 0.000 0.000 0.273 404 S C 0.451 174.951 174.600 -0.166 0.000 1.311 404 S CA -0.776 57.341 58.200 -0.139 0.000 1.034 404 S CB 1.336 64.487 63.200 -0.083 0.000 0.939 404 S HN 0.110 nan 8.310 nan 0.000 0.513 405 D N 1.089 121.451 120.400 -0.063 0.000 2.158 405 D HA -0.121 4.519 4.640 0.000 0.000 0.197 405 D C 1.305 177.560 176.300 -0.075 0.000 0.995 405 D CA 1.165 55.137 54.000 -0.047 0.000 0.846 405 D CB -0.396 40.482 40.800 0.129 0.000 0.941 405 D HN 0.652 nan 8.370 nan 0.000 0.456 406 F N 1.602 121.472 119.950 -0.133 0.000 2.069 406 F HA -0.232 4.295 4.527 0.000 0.000 0.298 406 F C 2.211 177.899 175.800 -0.186 0.000 1.113 406 F CA 1.147 59.080 58.000 -0.112 0.000 1.214 406 F CB -0.585 38.375 39.000 -0.066 0.000 0.978 406 F HN -0.191 nan 8.300 nan 0.000 0.474 407 V N 0.895 120.524 119.914 -0.475 0.000 2.427 407 V HA -0.247 3.873 4.120 0.000 0.000 0.248 407 V C 2.522 178.272 176.094 -0.573 0.000 1.051 407 V CA 2.060 63.965 62.300 -0.657 0.000 1.048 407 V CB -0.706 30.688 31.823 -0.716 0.000 0.666 407 V HN 0.280 nan 8.190 nan 0.000 0.456 408 R N -0.200 119.957 120.500 -0.572 0.000 2.073 408 R HA -0.218 4.122 4.340 0.000 0.000 0.234 408 R C 2.429 178.366 176.300 -0.606 0.000 1.134 408 R CA 1.763 57.432 56.100 -0.719 0.000 0.952 408 R CB -0.360 29.198 30.300 -1.235 0.000 0.850 408 R HN 0.409 nan 8.270 nan 0.000 0.433 409 Q N 0.753 120.273 119.800 -0.467 0.000 2.167 409 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 409 Q C 1.822 177.678 176.000 -0.239 0.000 0.970 409 Q CA 1.220 56.902 55.803 -0.201 0.000 0.855 409 Q CB -0.157 28.567 28.738 -0.023 0.000 0.911 409 Q HN 0.185 nan 8.270 nan 0.000 0.438 410 L N -0.580 120.398 121.223 -0.408 0.000 2.056 410 L HA -0.162 4.178 4.340 0.000 0.000 0.207 410 L C 2.180 178.810 176.870 -0.401 0.000 1.078 410 L CA 1.534 56.095 54.840 -0.466 0.000 0.749 410 L CB -0.843 40.794 42.059 -0.703 0.000 0.901 410 L HN 0.365 nan 8.230 nan 0.000 0.433 411 C N -1.011 118.086 119.300 -0.338 0.000 2.413 411 C HA -0.201 4.259 4.460 0.000 0.000 0.276 411 C C 2.982 177.901 174.990 -0.120 0.000 1.248 411 C CA 0.670 59.572 59.018 -0.193 0.000 1.742 411 C CB -1.561 26.012 27.740 -0.278 0.000 2.017 411 C HN 0.696 nan 8.230 nan 0.000 0.481 412 A N 1.483 124.205 122.820 -0.163 0.000 1.883 412 A HA -0.206 4.114 4.320 0.000 0.000 0.217 412 A C 1.881 179.438 177.584 -0.046 0.000 1.186 412 A CA 2.219 54.212 52.037 -0.073 0.000 0.624 412 A CB -0.657 18.328 19.000 -0.025 0.000 0.822 412 A HN 0.658 nan 8.150 nan 0.000 0.444 413 N N -0.031 118.618 118.700 -0.083 0.000 2.166 413 N HA -0.066 4.674 4.740 0.000 0.000 0.186 413 N C 1.593 177.022 175.510 -0.135 0.000 1.019 413 N CA 1.501 54.529 53.050 -0.037 0.000 0.856 413 N CB -0.419 38.104 38.487 0.060 0.000 0.993 413 N HN 0.592 nan 8.380 nan 0.000 0.426 414 I N -0.640 119.706 120.570 -0.373 0.000 2.277 414 I HA -0.118 4.052 4.170 0.000 0.000 0.243 414 I C 1.417 177.051 176.117 -0.806 0.000 1.094 414 I CA 0.721 61.649 61.300 -0.620 0.000 1.393 414 I CB -0.155 37.322 38.000 -0.872 0.000 1.078 414 I HN -0.056 nan 8.210 nan 0.000 0.417 415 F N 0.730 120.311 119.950 -0.615 0.000 2.407 415 F HA -0.103 4.424 4.527 0.000 0.000 0.299 415 F C 1.259 176.906 175.800 -0.255 0.000 1.097 415 F CA 0.679 58.397 58.000 -0.471 0.000 1.422 415 F CB -0.324 38.571 39.000 -0.176 0.000 1.067 415 F HN 0.146 nan 8.300 nan 0.000 0.539 416 N N 0.195 118.873 118.700 -0.037 0.000 2.708 416 N HA -0.190 4.550 4.740 0.000 0.000 0.249 416 N C -0.920 174.633 175.510 0.072 0.000 1.097 416 N CA 0.889 53.951 53.050 0.020 0.000 0.710 416 N CB -1.144 37.350 38.487 0.011 0.000 1.032 416 N HN 0.200 nan 8.380 nan 0.000 0.551 417 V N -4.326 115.641 119.914 0.087 0.000 3.007 417 V HA 0.852 4.972 4.120 0.000 0.000 0.311 417 V C -2.514 173.604 176.094 0.039 0.000 1.120 417 V CA -2.174 60.170 62.300 0.073 0.000 0.980 417 V CB 2.213 34.077 31.823 0.069 0.000 1.033 417 V HN -0.130 nan 8.190 nan 0.000 0.429 418 P HA 0.233 nan 4.420 nan 0.000 0.265 418 P C -0.759 176.486 177.300 -0.092 0.000 1.187 418 P CA 0.270 63.361 63.100 -0.014 0.000 0.766 418 P CB 0.148 31.863 31.700 0.025 0.000 0.820 419 I N 3.760 124.259 120.570 -0.119 0.000 2.330 419 I HA 0.173 4.343 4.170 0.000 0.000 0.289 419 I C -0.124 175.956 176.117 -0.062 0.000 1.001 419 I CA -0.623 60.603 61.300 -0.122 0.000 1.193 419 I CB 1.124 39.025 38.000 -0.165 0.000 1.345 419 I HN 0.008 nan 8.210 nan 0.000 0.461 420 V N 6.490 126.359 119.914 -0.075 0.000 2.350 420 V HA 0.342 4.463 4.120 0.000 0.000 0.276 420 V C 0.821 176.893 176.094 -0.035 0.000 1.028 420 V CA -0.504 61.765 62.300 -0.051 0.000 0.860 420 V CB 1.327 33.123 31.823 -0.045 0.000 0.990 420 V HN 0.897 nan 8.190 nan 0.000 0.453 424 E N 1.909 122.114 120.200 0.010 0.000 2.141 424 E HA 0.204 4.554 4.350 0.000 0.000 0.259 424 E C 0.238 176.845 176.600 0.012 0.000 0.883 424 E CA -0.078 56.336 56.400 0.023 0.000 0.744 424 E CB 1.336 31.062 29.700 0.044 0.000 1.150 424 E HN 0.040 nan 8.360 nan 0.000 0.420 425 Q N 1.728 121.534 119.800 0.011 0.000 2.172 425 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 425 Q C 0.075 176.085 176.000 0.015 0.000 0.964 425 Q CA 0.834 56.640 55.803 0.005 0.000 0.855 425 Q CB 0.254 28.993 28.738 0.002 0.000 0.918 425 Q HN 0.455 nan 8.270 nan 0.000 0.444 426 Q N 1.173 120.992 119.800 0.032 0.000 3.184 426 Q HA 0.065 4.406 4.340 0.000 0.000 0.288 426 Q C 1.172 177.203 176.000 0.051 0.000 1.412 426 Q CA 0.040 55.872 55.803 0.048 0.000 0.991 426 Q CB -0.098 28.680 28.738 0.067 0.000 1.688 426 Q HN 0.328 nan 8.270 nan 0.000 0.554 427 S N -1.454 114.260 115.700 0.022 0.000 2.387 427 S HA -0.097 4.374 4.470 0.000 0.000 0.226 427 S C 1.816 176.415 174.600 -0.002 0.000 1.026 427 S CA 0.843 59.042 58.200 -0.002 0.000 0.972 427 S CB -0.190 62.996 63.200 -0.024 0.000 0.814 427 S HN 0.516 nan 8.310 nan 0.000 0.477 428 G N 2.291 111.103 108.800 0.020 0.000 2.433 428 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 428 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 428 G C 1.746 176.672 174.900 0.045 0.000 1.186 428 G CA 1.774 46.894 45.100 0.033 0.000 0.779 428 G HN 0.708 nan 8.290 nan 0.000 0.543 429 T N -0.534 114.065 114.554 0.074 0.000 2.951 429 T HA 0.062 4.412 4.350 0.000 0.000 0.268 429 T C 2.364 177.093 174.700 0.048 0.000 1.073 429 T CA 1.009 63.173 62.100 0.107 0.000 1.134 429 T CB -0.146 68.832 68.868 0.184 0.000 0.884 429 T HN 0.195 nan 8.240 nan 0.000 0.479 430 L N 1.007 122.241 121.223 0.020 0.000 1.994 430 L HA 0.026 4.366 4.340 0.000 0.000 0.208 430 L C 2.915 179.677 176.870 -0.179 0.000 1.071 430 L CA 1.742 56.485 54.840 -0.162 0.000 0.745 430 L CB -0.785 41.244 42.059 -0.051 0.000 0.892 430 L HN 0.353 nan 8.230 nan 0.000 0.431 431 A N 0.134 122.906 122.820 -0.080 0.000 1.969 431 A HA 0.108 4.428 4.320 0.000 0.000 0.218 431 A C 1.546 179.144 177.584 0.022 0.000 1.169 431 A CA 0.923 52.941 52.037 -0.032 0.000 0.635 431 A CB -0.888 18.071 19.000 -0.068 0.000 0.810 431 A HN 0.582 nan 8.150 nan 0.000 0.445 435 L N 2.031 123.190 121.223 -0.106 0.000 2.043 435 L HA -0.110 4.230 4.340 0.000 0.000 0.212 435 L C 2.734 179.484 176.870 -0.200 0.000 1.075 435 L CA 2.557 57.321 54.840 -0.127 0.000 0.752 435 L CB -1.544 40.526 42.059 0.018 0.000 0.891 435 L HN 0.400 nan 8.230 nan 0.000 0.432 436 A N -0.754 121.958 122.820 -0.179 0.000 1.933 436 A HA -0.209 4.111 4.320 0.000 0.000 0.218 436 A C 2.367 179.818 177.584 -0.221 0.000 1.175 436 A CA 1.463 53.403 52.037 -0.162 0.000 0.628 436 A CB -0.405 18.511 19.000 -0.139 0.000 0.814 436 A HN 0.420 nan 8.150 nan 0.000 0.444 437 R N -0.389 119.910 120.500 -0.334 0.000 2.096 437 R HA -0.149 4.192 4.340 0.000 0.000 0.235 437 R C 2.296 178.387 176.300 -0.349 0.000 1.127 437 R CA 1.480 57.374 56.100 -0.343 0.000 0.968 437 R CB -0.561 29.491 30.300 -0.414 0.000 0.861 437 R HN 0.708 nan 8.270 nan 0.000 0.440 438 Q N 0.625 120.134 119.800 -0.485 0.000 2.061 438 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 438 Q C 2.261 178.148 176.000 -0.188 0.000 0.984 438 Q CA 1.748 57.346 55.803 -0.342 0.000 0.846 438 Q CB -0.225 28.307 28.738 -0.342 0.000 0.902 438 Q HN 0.384 nan 8.270 nan 0.000 0.421 439 A N 0.491 123.214 122.820 -0.162 0.000 1.969 439 A HA -0.123 4.197 4.320 0.000 0.000 0.218 439 A C 1.781 179.305 177.584 -0.100 0.000 1.169 439 A CA 1.000 52.975 52.037 -0.104 0.000 0.635 439 A CB -0.213 18.741 19.000 -0.076 0.000 0.810 439 A HN 0.220 nan 8.150 nan 0.000 0.445 440 L N -0.779 120.375 121.223 -0.115 0.000 2.610 440 L HA 0.197 4.537 4.340 0.000 0.000 0.232 440 L C 1.867 178.685 176.870 -0.088 0.000 1.149 440 L CA 1.006 55.788 54.840 -0.097 0.000 0.872 440 L CB -0.978 41.021 42.059 -0.099 0.000 0.992 440 L HN 0.624 nan 8.230 nan 0.000 0.447 441 G N -0.930 107.814 108.800 -0.094 0.000 2.184 441 G HA2 -0.336 3.624 3.960 0.000 0.000 0.264 441 G HA3 -0.336 3.624 3.960 0.000 0.000 0.264 441 G C 1.133 175.993 174.900 -0.066 0.000 0.975 441 G CA 0.682 45.738 45.100 -0.073 0.000 0.642 441 G HN 0.411 nan 8.290 nan 0.000 0.536 442 L N -0.750 120.423 121.223 -0.083 0.000 2.376 442 L HA 0.220 4.560 4.340 0.000 0.000 0.219 442 L C 1.087 177.939 176.870 -0.031 0.000 1.133 442 L CA 0.853 55.661 54.840 -0.053 0.000 0.816 442 L CB -0.115 41.909 42.059 -0.058 0.000 0.933 442 L HN 0.293 nan 8.230 nan 0.000 0.449 443 N N -1.952 116.694 118.700 -0.090 0.000 2.277 443 N HA 0.223 4.963 4.740 0.000 0.000 0.286 443 N C -0.059 175.413 175.510 -0.064 0.000 1.140 443 N CA -0.481 52.541 53.050 -0.045 0.000 0.799 443 N CB 2.246 40.692 38.487 -0.068 0.000 1.596 443 N HN -0.105 nan 8.380 nan 0.000 0.473 444 Q N 0.272 120.085 119.800 0.022 0.000 2.514 444 Q HA 0.223 4.563 4.340 0.000 0.000 0.191 444 Q C -0.811 175.237 176.000 0.081 0.000 0.968 444 Q CA 0.309 56.127 55.803 0.025 0.000 0.852 444 Q CB 0.394 29.150 28.738 0.030 0.000 1.051 444 Q HN 0.564 nan 8.270 nan 0.000 0.604 445 D N 1.621 122.093 120.400 0.120 0.000 2.345 445 D HA 0.011 4.651 4.640 0.000 0.000 0.247 445 D C 0.960 177.403 176.300 0.240 0.000 1.108 445 D CA -0.083 54.000 54.000 0.138 0.000 0.894 445 D CB 1.432 42.290 40.800 0.096 0.000 1.203 445 D HN 0.209 nan 8.370 nan 0.000 0.430 446 L N 2.924 124.266 121.223 0.198 0.000 2.089 446 L HA -0.271 4.070 4.340 0.000 0.000 0.213 446 L C 2.166 179.035 176.870 -0.003 0.000 1.079 446 L CA 1.997 56.939 54.840 0.170 0.000 0.758 446 L CB -0.911 41.180 42.059 0.053 0.000 0.891 446 L HN 0.520 nan 8.230 nan 0.000 0.433 447 S N -1.526 114.185 115.700 0.019 0.000 2.465 447 S HA -0.216 4.254 4.470 0.000 0.000 0.241 447 S C 1.613 176.173 174.600 -0.067 0.000 1.000 447 S CA 1.252 59.429 58.200 -0.038 0.000 0.964 447 S CB -0.762 62.438 63.200 -0.001 0.000 0.763 447 S HN 0.685 nan 8.310 nan 0.000 0.512 448 E N 0.685 120.894 120.200 0.015 0.000 2.418 448 E HA 0.135 4.485 4.350 0.000 0.000 0.197 448 E C 1.679 178.227 176.600 -0.087 0.000 1.026 448 E CA 0.443 56.868 56.400 0.043 0.000 0.862 448 E CB -0.327 29.511 29.700 0.230 0.000 0.799 448 E HN 0.601 nan 8.360 nan 0.000 0.518 449 I N 1.000 121.276 120.570 -0.489 0.000 2.530 449 I HA -0.184 3.986 4.170 0.000 0.000 0.257 449 I C 2.140 178.099 176.117 -0.264 0.000 1.179 449 I CA 0.822 61.699 61.300 -0.704 0.000 1.440 449 I CB -0.094 37.252 38.000 -1.090 0.000 1.087 449 I HN 0.134 nan 8.210 nan 0.000 0.440 450 G N -0.089 108.568 108.800 -0.240 0.000 2.485 450 G HA2 -0.289 3.671 3.960 0.000 0.000 0.221 450 G HA3 -0.289 3.671 3.960 0.000 0.000 0.221 450 G C 1.424 176.196 174.900 -0.213 0.000 1.115 450 G CA 0.604 45.590 45.100 -0.191 0.000 0.751 450 G HN 0.511 nan 8.290 nan 0.000 0.567 451 Q N -0.888 118.715 119.800 -0.329 0.000 2.226 451 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 451 Q C 1.891 177.536 176.000 -0.592 0.000 0.975 451 Q CA 0.992 56.484 55.803 -0.519 0.000 0.866 451 Q CB -0.133 28.149 28.738 -0.761 0.000 0.915 451 Q HN 0.651 nan 8.270 nan 0.000 0.440 452 F N -0.302 119.600 119.950 -0.078 0.000 2.500 452 F HA 0.283 4.810 4.527 0.000 0.000 0.285 452 F C 1.007 176.761 175.800 -0.076 0.000 1.088 452 F CA -0.160 57.802 58.000 -0.064 0.000 1.432 452 F CB 0.174 39.137 39.000 -0.063 0.000 1.131 452 F HN -0.197 nan 8.300 nan 0.000 0.582 453 A N 1.953 124.799 122.820 0.043 0.000 2.798 453 A HA 0.350 4.670 4.320 0.000 0.000 0.316 453 A C -0.081 177.472 177.584 -0.052 0.000 1.506 453 A CA -0.469 51.558 52.037 -0.017 0.000 1.162 453 A CB -0.499 18.460 19.000 -0.068 0.000 1.138 453 A HN 0.146 nan 8.150 nan 0.000 0.532 454 Q N 1.048 120.828 119.800 -0.034 0.000 2.230 454 Q HA 0.536 4.876 4.340 0.000 0.000 0.248 454 Q C 0.178 176.154 176.000 -0.041 0.000 0.915 454 Q CA -0.310 55.466 55.803 -0.046 0.000 0.900 454 Q CB 1.804 30.520 28.738 -0.036 0.000 1.229 454 Q HN 0.714 nan 8.270 nan 0.000 0.439 455 A N 1.305 124.099 122.820 -0.045 0.000 2.425 455 A HA 0.069 4.389 4.320 0.000 0.000 0.249 455 A C 0.361 177.924 177.584 -0.036 0.000 1.084 455 A CA -0.064 51.949 52.037 -0.041 0.000 0.781 455 A CB 0.263 19.238 19.000 -0.041 0.000 1.019 455 A HN 0.832 nan 8.150 nan 0.000 0.490 456 D N 0.587 120.967 120.400 -0.033 0.000 2.652 456 D HA 0.172 4.812 4.640 0.000 0.000 0.261 456 D C 0.260 176.529 176.300 -0.051 0.000 1.024 456 D CA 1.250 55.231 54.000 -0.031 0.000 0.958 456 D CB 0.188 40.978 40.800 -0.015 0.000 1.113 456 D HN 0.553 nan 8.370 nan 0.000 0.471 457 K N -0.581 119.786 120.400 -0.055 0.000 2.480 457 K HA 0.611 4.931 4.320 0.000 0.000 0.258 457 K C -1.735 174.748 176.600 -0.195 0.000 0.990 457 K CA -0.990 55.211 56.287 -0.143 0.000 0.857 457 K CB 3.504 35.915 32.500 -0.147 0.000 1.384 457 K HN -0.125 nan 8.250 nan 0.000 0.446 458 V N 2.218 121.881 119.914 -0.419 0.000 2.709 458 V HA 0.540 4.660 4.120 0.000 0.000 0.308 458 V C -1.972 173.616 176.094 -0.844 0.000 1.062 458 V CA -0.499 61.497 62.300 -0.507 0.000 0.901 458 V CB 1.200 32.691 31.823 -0.553 0.000 1.003 458 V HN 0.652 nan 8.190 nan 0.000 0.425 459 Y N 5.832 125.821 120.300 -0.518 0.000 2.331 459 Y HA 0.621 5.171 4.550 0.000 0.000 0.334 459 Y C -0.331 175.307 175.900 -0.437 0.000 0.960 459 Y CA -0.543 57.326 58.100 -0.386 0.000 1.130 459 Y CB 1.718 40.043 38.460 -0.225 0.000 1.164 459 Y HN 0.563 nan 8.280 nan 0.000 0.458 460 F N 4.107 124.091 119.950 0.057 0.000 2.422 460 F HA 0.508 5.035 4.527 0.000 0.000 0.333 460 F C -2.073 173.751 175.800 0.040 0.000 1.095 460 F CA -2.735 55.284 58.000 0.031 0.000 1.038 460 F CB 0.979 39.981 39.000 0.003 0.000 1.156 460 F HN 0.298 nan 8.300 nan 0.000 0.483 461 P HA -0.080 nan 4.420 nan 0.000 0.265 461 P C -0.698 176.677 177.300 0.126 0.000 1.193 461 P CA -0.052 63.125 63.100 0.128 0.000 0.765 461 P CB 0.400 32.160 31.700 0.100 0.000 0.823 462 N N 4.730 123.494 118.700 0.106 0.000 2.408 462 N HA 0.108 4.848 4.740 0.000 0.000 0.257 462 N C -1.757 173.800 175.510 0.078 0.000 1.064 462 N CA -2.020 51.085 53.050 0.092 0.000 0.952 462 N CB 0.779 39.323 38.487 0.095 0.000 1.093 462 N HN 0.124 nan 8.380 nan 0.000 0.490 463 P HA -0.091 nan 4.420 nan 0.000 0.218 463 P C 1.212 178.542 177.300 0.050 0.000 1.149 463 P CA 1.009 64.140 63.100 0.052 0.000 0.817 463 P CB 0.473 32.195 31.700 0.037 0.000 0.785 464 K N 0.147 120.574 120.400 0.045 0.000 1.985 464 K HA -0.174 4.146 4.320 0.000 0.000 0.210 464 K C 2.097 178.716 176.600 0.032 0.000 1.047 464 K CA 1.549 57.857 56.287 0.035 0.000 0.932 464 K CB -0.698 31.821 32.500 0.032 0.000 0.716 464 K HN 0.231 nan 8.250 nan 0.000 0.439 465 E N 0.046 120.276 120.200 0.051 0.000 2.106 465 E HA -0.122 4.228 4.350 0.000 0.000 0.192 465 E C 1.873 178.543 176.600 0.117 0.000 0.984 465 E CA 0.791 57.221 56.400 0.050 0.000 0.806 465 E CB 0.003 29.784 29.700 0.134 0.000 0.750 465 E HN 0.306 nan 8.360 nan 0.000 0.458 466 A N 1.150 124.054 122.820 0.139 0.000 1.978 466 A HA -0.186 4.135 4.320 0.000 0.000 0.220 466 A C 2.308 179.963 177.584 0.118 0.000 1.170 466 A CA 1.759 53.883 52.037 0.146 0.000 0.636 466 A CB -0.560 18.493 19.000 0.088 0.000 0.810 466 A HN 0.345 nan 8.150 nan 0.000 0.448 467 A N -1.106 121.758 122.820 0.073 0.000 1.873 467 A HA -0.054 4.266 4.320 0.000 0.000 0.215 467 A C 2.305 179.918 177.584 0.048 0.000 1.186 467 A CA 2.208 54.281 52.037 0.059 0.000 0.616 467 A CB -1.305 17.719 19.000 0.040 0.000 0.823 467 A HN 0.417 nan 8.150 nan 0.000 0.442 468 T N -0.837 113.708 114.554 -0.014 0.000 2.635 468 T HA -0.210 4.140 4.350 0.000 0.000 0.267 468 T C 1.734 176.400 174.700 -0.056 0.000 1.040 468 T CA 2.122 64.163 62.100 -0.098 0.000 1.156 468 T CB -0.513 68.193 68.868 -0.271 0.000 0.863 468 T HN 0.544 nan 8.240 nan 0.000 0.430 469 Y N 1.193 121.571 120.300 0.130 0.000 2.352 469 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 469 Y C 2.704 178.745 175.900 0.236 0.000 1.136 469 Y CA 0.593 58.824 58.100 0.217 0.000 1.227 469 Y CB -0.517 37.993 38.460 0.083 0.000 0.991 469 Y HN 0.279 nan 8.280 nan 0.000 0.545 470 Q N 0.655 120.616 119.800 0.269 0.000 2.167 470 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 470 Q C 2.249 178.377 176.000 0.214 0.000 0.970 470 Q CA 1.493 57.430 55.803 0.223 0.000 0.855 470 Q CB -0.025 28.801 28.738 0.147 0.000 0.911 470 Q HN 0.376 nan 8.270 nan 0.000 0.438 471 K N -0.222 120.276 120.400 0.164 0.000 2.167 471 K HA -0.109 4.211 4.320 0.000 0.000 0.203 471 K C 1.892 178.575 176.600 0.139 0.000 1.052 471 K CA 0.622 56.984 56.287 0.126 0.000 0.956 471 K CB 0.074 32.623 32.500 0.082 0.000 0.735 471 K HN 0.226 nan 8.250 nan 0.000 0.451 472 L N 0.533 121.876 121.223 0.199 0.000 2.209 472 L HA 0.016 4.356 4.340 0.000 0.000 0.207 472 L C 1.793 178.708 176.870 0.076 0.000 1.094 472 L CA 1.149 56.104 54.840 0.191 0.000 0.790 472 L CB -0.537 41.725 42.059 0.338 0.000 0.932 472 L HN 0.104 nan 8.230 nan 0.000 0.447 473 F N 1.611 121.527 119.950 -0.057 0.000 2.161 473 F HA -0.068 4.459 4.527 0.000 0.000 0.300 473 F C -0.679 175.065 175.800 -0.094 0.000 1.089 473 F CA 1.056 58.893 58.000 -0.272 0.000 1.282 473 F CB -1.566 37.444 39.000 0.015 0.000 1.010 473 F HN 0.173 nan 8.300 nan 0.000 0.485 474 P HA -0.154 nan 4.420 nan 0.000 0.218 474 P C 1.930 179.132 177.300 -0.164 0.000 1.149 474 P CA 1.074 64.072 63.100 -0.171 0.000 0.817 474 P CB -0.092 31.591 31.700 -0.029 0.000 0.785 475 L N -1.416 119.748 121.223 -0.099 0.000 2.056 475 L HA -0.130 4.210 4.340 0.000 0.000 0.207 475 L C 2.348 179.147 176.870 -0.117 0.000 1.078 475 L CA 1.642 56.438 54.840 -0.073 0.000 0.749 475 L CB -1.593 40.462 42.059 -0.006 0.000 0.901 475 L HN -0.077 nan 8.230 nan 0.000 0.433 476 Y N -0.383 119.723 120.300 -0.323 0.000 2.114 476 Y HA -0.374 4.177 4.550 0.000 0.000 0.282 476 Y C 2.617 178.313 175.900 -0.340 0.000 1.165 476 Y CA 2.308 60.191 58.100 -0.361 0.000 1.148 476 Y CB -0.662 37.430 38.460 -0.614 0.000 0.972 476 Y HN 0.319 nan 8.280 nan 0.000 0.504 477 C N 0.624 119.745 119.300 -0.298 0.000 2.440 477 C HA -0.135 4.325 4.460 0.000 0.000 0.278 477 C C 2.611 177.475 174.990 -0.211 0.000 1.295 477 C CA 1.028 59.872 59.018 -0.290 0.000 1.738 477 C CB -0.968 26.535 27.740 -0.394 0.000 1.987 477 C HN 0.597 nan 8.230 nan 0.000 0.492 478 E N 0.810 120.901 120.200 -0.182 0.000 2.058 478 E HA -0.159 4.191 4.350 0.000 0.000 0.194 478 E C 2.118 178.641 176.600 -0.128 0.000 0.997 478 E CA 1.199 57.524 56.400 -0.125 0.000 0.801 478 E CB -0.140 29.505 29.700 -0.093 0.000 0.746 478 E HN 0.540 nan 8.360 nan 0.000 0.450 479 I N 1.025 121.497 120.570 -0.164 0.000 2.252 479 I HA -0.241 3.929 4.170 0.000 0.000 0.245 479 I C 2.600 178.614 176.117 -0.172 0.000 1.102 479 I CA 0.976 62.179 61.300 -0.161 0.000 1.385 479 I CB -1.254 36.637 38.000 -0.181 0.000 1.064 479 I HN 0.136 nan 8.210 nan 0.000 0.414 480 R N 1.777 122.129 120.500 -0.247 0.000 2.096 480 R HA -0.219 4.121 4.340 0.000 0.000 0.240 480 R C 1.826 178.090 176.300 -0.059 0.000 1.139 480 R CA 2.000 58.019 56.100 -0.134 0.000 0.952 480 R CB -0.461 29.745 30.300 -0.157 0.000 0.854 480 R HN 0.370 nan 8.270 nan 0.000 0.436 481 N N 0.838 119.486 118.700 -0.086 0.000 2.120 481 N HA -0.133 4.607 4.740 0.000 0.000 0.188 481 N C 1.710 177.174 175.510 -0.076 0.000 1.024 481 N CA 1.685 54.694 53.050 -0.068 0.000 0.852 481 N CB -0.533 37.912 38.487 -0.070 0.000 1.003 481 N HN 0.379 nan 8.380 nan 0.000 0.424 482 A N 0.585 123.354 122.820 -0.085 0.000 1.933 482 A HA -0.029 4.291 4.320 0.000 0.000 0.218 482 A C 2.124 179.641 177.584 -0.112 0.000 1.175 482 A CA 1.023 53.009 52.037 -0.084 0.000 0.628 482 A CB -0.477 18.479 19.000 -0.074 0.000 0.814 482 A HN 0.256 nan 8.150 nan 0.000 0.444 483 L N -1.327 119.815 121.223 -0.135 0.000 2.585 483 L HA 0.158 4.498 4.340 0.000 0.000 0.226 483 L C 2.647 179.238 176.870 -0.466 0.000 1.113 483 L CA 0.416 55.103 54.840 -0.255 0.000 0.876 483 L CB -0.126 41.826 42.059 -0.179 0.000 1.072 483 L HN 0.373 nan 8.230 nan 0.000 0.468 484 A N 0.693 123.378 122.820 -0.225 0.000 1.986 484 A HA -0.162 4.158 4.320 0.000 0.000 0.220 484 A C 2.191 179.651 177.584 -0.207 0.000 1.171 484 A CA 1.902 53.857 52.037 -0.137 0.000 0.640 484 A CB -0.350 18.632 19.000 -0.030 0.000 0.811 484 A HN 0.370 nan 8.150 nan 0.000 0.451 485 A N -1.342 121.353 122.820 -0.208 0.000 2.379 485 A HA 0.416 4.736 4.320 0.000 0.000 0.236 485 A C 1.617 179.096 177.584 -0.176 0.000 1.272 485 A CA 0.782 52.733 52.037 -0.142 0.000 0.886 485 A CB -0.139 18.807 19.000 -0.090 0.000 0.962 485 A HN 0.300 nan 8.150 nan 0.000 0.504 486 S N -1.503 113.992 115.700 -0.341 0.000 2.540 486 S HA 0.136 4.606 4.470 0.000 0.000 0.218 486 S C 0.971 175.536 174.600 -0.058 0.000 0.977 486 S CA -0.161 57.901 58.200 -0.229 0.000 0.918 486 S CB -0.365 62.702 63.200 -0.222 0.000 0.806 486 S HN 0.737 nan 8.310 nan 0.000 0.496 487 Y N 1.024 121.420 120.300 0.161 0.000 2.395 487 Y HA 0.088 4.638 4.550 0.000 0.000 0.293 487 Y C 2.591 178.629 175.900 0.229 0.000 1.123 487 Y CA 0.328 58.575 58.100 0.245 0.000 1.227 487 Y CB -0.315 38.188 38.460 0.071 0.000 1.012 487 Y HN 0.379 nan 8.280 nan 0.000 0.552 488 G N -0.080 108.856 108.800 0.226 0.000 2.509 488 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 488 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 488 G C 1.530 176.494 174.900 0.107 0.000 1.124 488 G CA 0.544 45.727 45.100 0.139 0.000 0.776 488 G HN 0.175 nan 8.290 nan 0.000 0.547 489 K N -0.133 120.317 120.400 0.083 0.000 2.366 489 K HA 0.185 4.505 4.320 0.000 0.000 0.198 489 K C 1.354 177.898 176.600 -0.093 0.000 1.044 489 K CA 0.247 56.501 56.287 -0.055 0.000 0.973 489 K CB -0.297 32.099 32.500 -0.173 0.000 0.767 489 K HN 0.342 nan 8.250 nan 0.000 0.475 490 F N 0.842 120.817 119.950 0.040 0.000 2.797 490 F HA 0.080 4.607 4.527 0.000 0.000 0.302 490 F C 1.088 176.902 175.800 0.024 0.000 1.130 490 F CA -0.082 57.941 58.000 0.039 0.000 1.387 490 F CB -0.475 38.561 39.000 0.059 0.000 1.107 490 F HN -0.115 nan 8.300 nan 0.000 0.577 491 S N 0.000 115.799 115.700 0.164 0.000 2.498 491 S HA 0.000 4.470 4.470 0.000 0.000 0.327 491 S CA 0.000 58.258 58.200 0.097 0.000 1.107 491 S CB 0.000 63.233 63.200 0.055 0.000 0.593 491 S HN 0.000 nan 8.310 nan 0.000 0.517