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 3cet_1_B DATA FIRST_RESID 2 DATA SEQUENCE ILGIDIGGAN TKITELHENG EFKVHHLYFP XWKNNDKLAE VLKTYSNDVS DATA SEQUENCE HVALVTTAEL ADSYETKKEG VDNILNAAES AFGSNISVFD SNGNFISLES DATA SEQUENCE AKTNNXKVSA SNWCGTAKWV SKNIEENCIL VDXGSTTTDI IPIVEGKVVA DATA SEQUENCE EKTDLERLXN HELLYVGTLR TPISHLGNTI SFKGVDTNVS SEYFAITADI DATA SEQUENCE SVVLEKVTTE EYTCDTPDGK GTDKRSSLVR ISKVLCSDLD QISEIDAENI DATA SEQUENCE AKNYYELWKE LILENVENVA EKYGSKKVVI TGLGENILKD ALADFEVISV DATA SEQUENCE AERYGKDVSL ATPSFAVAEL LKNELLEHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.963 176.117 -0.256 0.000 1.063 2 I CA 0.000 61.192 61.300 -0.180 0.000 1.566 2 I CB 0.000 37.880 38.000 -0.201 0.000 1.214 3 L N 4.255 125.296 121.223 -0.302 0.000 2.313 3 L HA 0.718 5.057 4.340 -0.000 0.000 0.283 3 L C 0.277 176.961 176.870 -0.310 0.000 1.013 3 L CA -0.494 54.133 54.840 -0.355 0.000 0.816 3 L CB 1.912 43.672 42.059 -0.498 0.000 1.236 3 L HN 0.740 nan 8.230 nan 0.000 0.419 4 G N 4.866 113.501 108.800 -0.274 0.000 2.437 4 G HA2 0.667 4.626 3.960 -0.000 0.000 0.315 4 G HA3 0.667 4.626 3.960 -0.000 0.000 0.315 4 G C -0.770 174.015 174.900 -0.193 0.000 1.210 4 G CA -0.309 44.647 45.100 -0.241 0.000 0.943 4 G HN 0.450 nan 8.290 nan 0.000 0.471 5 I N 2.145 122.623 120.570 -0.152 0.000 2.389 5 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 5 I C -1.124 174.948 176.117 -0.076 0.000 0.999 5 I CA -0.765 60.471 61.300 -0.105 0.000 1.129 5 I CB 2.326 40.279 38.000 -0.079 0.000 1.288 5 I HN 0.345 nan 8.210 nan 0.000 0.444 6 D N 8.061 128.421 120.400 -0.066 0.000 2.441 6 D HA 0.321 4.961 4.640 -0.000 0.000 0.231 6 D C -0.707 175.592 176.300 -0.001 0.000 1.073 6 D CA -0.382 53.592 54.000 -0.044 0.000 0.850 6 D CB 0.987 41.749 40.800 -0.063 0.000 1.062 6 D HN 0.163 nan 8.370 nan 0.000 0.524 7 I N 3.905 124.488 120.570 0.023 0.000 2.291 7 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 7 I C 1.274 177.443 176.117 0.086 0.000 1.064 7 I CA -0.420 60.921 61.300 0.068 0.000 1.269 7 I CB 0.445 38.495 38.000 0.082 0.000 1.418 7 I HN 0.368 nan 8.210 nan 0.000 0.485 8 G N 3.757 112.618 108.800 0.101 0.000 2.537 8 G HA2 0.442 4.402 3.960 -0.000 0.000 0.297 8 G HA3 0.442 4.402 3.960 -0.000 0.000 0.297 8 G C 0.978 175.950 174.900 0.120 0.000 1.310 8 G CA -0.107 45.054 45.100 0.102 0.000 1.027 8 G HN 0.654 nan 8.290 nan 0.000 0.505 9 G N -0.953 107.927 108.800 0.133 0.000 2.422 9 G HA2 0.161 4.121 3.960 -0.000 0.000 0.218 9 G HA3 0.161 4.121 3.960 -0.000 0.000 0.218 9 G C 1.294 176.294 174.900 0.167 0.000 1.146 9 G CA 1.933 47.138 45.100 0.176 0.000 0.769 9 G HN 1.064 nan 8.290 nan 0.000 0.547 10 A N -1.230 121.683 122.820 0.155 0.000 2.242 10 A HA 0.353 4.673 4.320 -0.000 0.000 0.205 10 A C 0.561 178.180 177.584 0.058 0.000 1.353 10 A CA -0.198 51.877 52.037 0.063 0.000 1.005 10 A CB 0.615 19.812 19.000 0.328 0.000 1.127 10 A HN 0.211 nan 8.150 nan 0.000 0.498 11 N N 0.344 119.137 118.700 0.155 0.000 2.284 11 N HA 0.437 5.177 4.740 -0.000 0.000 0.300 11 N C -1.431 174.171 175.510 0.154 0.000 1.047 11 N CA 0.058 53.223 53.050 0.191 0.000 0.821 11 N CB 1.905 40.531 38.487 0.231 0.000 1.337 11 N HN 0.013 nan 8.380 nan 0.000 0.482 12 T N 1.990 116.634 114.554 0.151 0.000 2.824 12 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 12 T C -0.284 174.446 174.700 0.051 0.000 0.995 12 T CA -0.628 61.528 62.100 0.093 0.000 1.009 12 T CB 1.157 70.064 68.868 0.066 0.000 0.955 12 T HN 0.106 nan 8.240 nan 0.000 0.452 13 K N 3.213 123.606 120.400 -0.011 0.000 2.345 13 K HA 0.577 4.897 4.320 -0.000 0.000 0.255 13 K C -0.855 175.692 176.600 -0.089 0.000 0.934 13 K CA -0.491 55.733 56.287 -0.105 0.000 0.801 13 K CB 2.254 34.672 32.500 -0.136 0.000 1.137 13 K HN 0.531 nan 8.250 nan 0.000 0.424 14 I N 1.718 122.243 120.570 -0.074 0.000 2.436 14 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 14 I C -0.282 175.803 176.117 -0.053 0.000 1.010 14 I CA -0.589 60.684 61.300 -0.045 0.000 1.098 14 I CB 2.222 40.247 38.000 0.043 0.000 1.266 14 I HN 0.319 nan 8.210 nan 0.000 0.434 15 T N 5.368 119.859 114.554 -0.104 0.000 2.771 15 T HA 0.303 4.652 4.350 -0.000 0.000 0.281 15 T C -0.373 174.260 174.700 -0.111 0.000 0.982 15 T CA -0.589 61.461 62.100 -0.083 0.000 0.978 15 T CB 0.864 69.671 68.868 -0.103 0.000 0.930 15 T HN 0.459 nan 8.240 nan 0.000 0.447 16 E N 2.504 122.677 120.200 -0.045 0.000 2.081 16 E HA 0.354 4.703 4.350 -0.000 0.000 0.276 16 E C -0.915 175.611 176.600 -0.124 0.000 0.950 16 E CA -0.769 55.561 56.400 -0.118 0.000 0.776 16 E CB 1.197 30.891 29.700 -0.010 0.000 1.094 16 E HN 0.223 nan 8.360 nan 0.000 0.402 17 L N 4.765 125.863 121.223 -0.209 0.000 2.276 17 L HA 0.232 4.572 4.340 -0.000 0.000 0.286 17 L C -0.647 176.117 176.870 -0.177 0.000 1.024 17 L CA -0.474 54.299 54.840 -0.112 0.000 0.826 17 L CB 0.292 42.227 42.059 -0.207 0.000 1.211 17 L HN 0.525 nan 8.230 nan 0.000 0.422 18 H N 3.258 122.379 119.070 0.085 0.000 2.505 18 H HA 0.174 4.730 4.556 -0.000 0.000 0.351 18 H C 0.399 175.750 175.328 0.038 0.000 1.151 18 H CA -0.106 55.975 56.048 0.056 0.000 1.339 18 H CB 1.196 30.995 29.762 0.062 0.000 1.483 18 H HN 0.663 nan 8.280 nan 0.000 0.558 19 E N 0.944 121.228 120.200 0.140 0.000 2.171 19 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 19 E C 1.093 177.734 176.600 0.068 0.000 0.997 19 E CA 1.444 57.880 56.400 0.060 0.000 0.810 19 E CB 0.074 29.794 29.700 0.034 0.000 0.738 19 E HN 0.561 nan 8.360 nan 0.000 0.467 20 N N -0.685 118.075 118.700 0.100 0.000 2.398 20 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 20 N C 1.075 176.648 175.510 0.105 0.000 1.122 20 N CA 0.873 53.968 53.050 0.074 0.000 0.866 20 N CB 0.696 39.208 38.487 0.043 0.000 0.970 20 N HN 0.172 nan 8.380 nan 0.000 0.462 21 G N -0.798 108.098 108.800 0.160 0.000 2.213 21 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.236 21 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.236 21 G C -0.330 174.755 174.900 0.308 0.000 0.991 21 G CA 0.002 45.243 45.100 0.234 0.000 0.629 21 G HN 0.477 nan 8.290 nan 0.000 0.517 22 E N -0.062 120.252 120.200 0.189 0.000 2.383 22 E HA 0.568 4.918 4.350 -0.000 0.000 0.264 22 E C 0.074 176.840 176.600 0.278 0.000 1.050 22 E CA 0.212 56.640 56.400 0.047 0.000 0.896 22 E CB 0.429 30.105 29.700 -0.040 0.000 0.982 22 E HN 0.608 nan 8.360 nan 0.000 0.424 23 F N -0.395 119.694 119.950 0.232 0.000 2.662 23 F HA 0.710 5.236 4.527 -0.000 0.000 0.312 23 F C -0.929 174.955 175.800 0.141 0.000 1.113 23 F CA -1.400 56.729 58.000 0.216 0.000 0.951 23 F CB 1.280 40.422 39.000 0.236 0.000 1.344 23 F HN 0.100 nan 8.300 nan 0.000 0.462 24 K N 1.017 121.604 120.400 0.312 0.000 2.501 24 K HA 0.742 5.062 4.320 -0.000 0.000 0.252 24 K C -2.318 174.267 176.600 -0.025 0.000 0.934 24 K CA -0.646 55.697 56.287 0.094 0.000 0.797 24 K CB 2.370 34.869 32.500 -0.003 0.000 1.270 24 K HN 0.701 nan 8.250 nan 0.000 0.431 25 V N 4.855 124.727 119.914 -0.070 0.000 2.417 25 V HA 0.486 4.605 4.120 -0.000 0.000 0.291 25 V C -0.476 175.492 176.094 -0.210 0.000 1.024 25 V CA -0.803 61.424 62.300 -0.121 0.000 0.861 25 V CB 1.345 33.153 31.823 -0.025 0.000 0.985 25 V HN 0.748 nan 8.190 nan 0.000 0.436 26 H N 2.821 121.889 119.070 -0.004 0.000 2.573 26 H HA 0.641 5.197 4.556 -0.000 0.000 0.351 26 H C -1.055 174.204 175.328 -0.116 0.000 1.163 26 H CA -0.496 55.601 56.048 0.083 0.000 1.205 26 H CB 1.904 31.741 29.762 0.125 0.000 1.605 26 H HN 0.704 nan 8.280 nan 0.000 0.525 27 H N 0.943 120.150 119.070 0.228 0.000 2.529 27 H HA 0.420 4.976 4.556 -0.000 0.000 0.348 27 H C -0.888 174.536 175.328 0.161 0.000 1.079 27 H CA -0.728 55.419 56.048 0.165 0.000 1.198 27 H CB 1.966 31.811 29.762 0.138 0.000 1.521 27 H HN 0.258 nan 8.280 nan 0.000 0.514 28 L N 2.766 124.136 121.223 0.244 0.000 2.436 28 L HA 0.348 4.688 4.340 -0.000 0.000 0.268 28 L C -1.698 175.326 176.870 0.257 0.000 0.974 28 L CA -0.955 54.013 54.840 0.213 0.000 0.826 28 L CB 1.235 43.375 42.059 0.134 0.000 1.291 28 L HN 0.631 nan 8.230 nan 0.000 0.406 29 Y N 5.779 126.161 120.300 0.136 0.000 2.436 29 Y HA 0.460 5.010 4.550 -0.000 0.000 0.343 29 Y C -1.497 174.495 175.900 0.154 0.000 1.008 29 Y CA -0.557 57.615 58.100 0.119 0.000 1.241 29 Y CB 0.629 39.137 38.460 0.080 0.000 1.153 29 Y HN 0.549 nan 8.280 nan 0.000 0.521 30 F N 9.719 129.366 119.950 -0.504 0.000 3.034 30 F HA 0.536 5.062 4.527 -0.000 0.000 0.371 30 F C -2.859 172.555 175.800 -0.644 0.000 1.233 30 F CA -2.218 55.474 58.000 -0.513 0.000 1.134 30 F CB 0.975 39.832 39.000 -0.238 0.000 1.495 30 F HN 0.386 nan 8.300 nan 0.000 0.563 34 K N 1.334 121.461 120.400 -0.456 0.000 2.246 34 K HA 0.402 4.722 4.320 -0.000 0.000 0.239 34 K C 0.010 176.475 176.600 -0.226 0.000 1.089 34 K CA -0.833 55.270 56.287 -0.307 0.000 0.892 34 K CB 0.817 33.063 32.500 -0.423 0.000 1.334 34 K HN 0.081 nan 8.250 nan 0.000 0.507 35 N N 0.236 118.863 118.700 -0.122 0.000 2.374 35 N HA -0.106 4.634 4.740 -0.000 0.000 0.241 35 N C 0.068 175.621 175.510 0.072 0.000 1.262 35 N CA 0.059 53.095 53.050 -0.024 0.000 0.880 35 N CB 0.251 38.735 38.487 -0.005 0.000 1.105 35 N HN 0.555 nan 8.380 nan 0.000 0.438 36 N N -0.132 118.664 118.700 0.160 0.000 2.268 36 N HA 0.006 4.746 4.740 -0.000 0.000 0.204 36 N C -0.286 175.299 175.510 0.126 0.000 1.124 36 N CA -0.034 53.201 53.050 0.307 0.000 0.838 36 N CB 0.055 38.656 38.487 0.189 0.000 0.994 36 N HN 0.516 nan 8.380 nan 0.000 0.489 37 D N 1.254 121.707 120.400 0.088 0.000 2.116 37 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 37 D C 1.571 177.870 176.300 -0.001 0.000 0.998 37 D CA 1.317 55.331 54.000 0.022 0.000 0.836 37 D CB 0.066 40.876 40.800 0.017 0.000 0.951 37 D HN 0.307 nan 8.370 nan 0.000 0.449 38 K N 0.779 121.209 120.400 0.050 0.000 2.057 38 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 38 K C 1.996 178.528 176.600 -0.113 0.000 1.049 38 K CA 0.561 56.857 56.287 0.016 0.000 0.931 38 K CB -0.681 31.884 32.500 0.109 0.000 0.714 38 K HN 0.079 nan 8.250 nan 0.000 0.440 39 L N 0.407 121.435 121.223 -0.325 0.000 2.017 39 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 39 L C 2.122 178.813 176.870 -0.298 0.000 1.073 39 L CA 2.238 56.731 54.840 -0.579 0.000 0.745 39 L CB -1.120 40.174 42.059 -1.274 0.000 0.894 39 L HN 0.224 nan 8.230 nan 0.000 0.432 40 A N -0.806 121.882 122.820 -0.221 0.000 1.908 40 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 40 A C 2.332 179.829 177.584 -0.144 0.000 1.181 40 A CA 1.921 53.860 52.037 -0.163 0.000 0.627 40 A CB -0.820 18.112 19.000 -0.114 0.000 0.818 40 A HN 0.646 nan 8.150 nan 0.000 0.445 41 E N -0.201 119.931 120.200 -0.113 0.000 2.058 41 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 41 E C 1.897 178.437 176.600 -0.100 0.000 0.997 41 E CA 1.703 58.046 56.400 -0.094 0.000 0.801 41 E CB -0.154 29.507 29.700 -0.065 0.000 0.746 41 E HN 0.332 nan 8.360 nan 0.000 0.450 42 V N 1.469 121.329 119.914 -0.090 0.000 2.358 42 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 42 V C 2.476 178.568 176.094 -0.003 0.000 1.047 42 V CA 1.421 63.684 62.300 -0.061 0.000 1.035 42 V CB -0.439 31.365 31.823 -0.032 0.000 0.658 42 V HN 0.355 nan 8.190 nan 0.000 0.452 43 L N -0.505 120.711 121.223 -0.013 0.000 2.201 43 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 43 L C 2.469 179.264 176.870 -0.125 0.000 1.105 43 L CA 1.412 56.279 54.840 0.045 0.000 0.775 43 L CB -0.611 41.380 42.059 -0.112 0.000 0.913 43 L HN 0.319 nan 8.230 nan 0.000 0.440 44 K N -0.784 119.502 120.400 -0.190 0.000 2.283 44 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 44 K C 1.987 178.498 176.600 -0.149 0.000 1.048 44 K CA 1.298 57.459 56.287 -0.211 0.000 0.948 44 K CB -0.160 32.238 32.500 -0.170 0.000 0.742 44 K HN 0.123 nan 8.250 nan 0.000 0.458 45 T N -0.486 113.962 114.554 -0.176 0.000 3.098 45 T HA -0.088 4.261 4.350 -0.000 0.000 0.266 45 T C 0.762 175.297 174.700 -0.276 0.000 1.145 45 T CA 0.920 62.864 62.100 -0.261 0.000 1.092 45 T CB -0.023 68.607 68.868 -0.397 0.000 0.908 45 T HN 0.209 nan 8.240 nan 0.000 0.526 46 Y N -0.083 120.224 120.300 0.011 0.000 2.444 46 Y HA 0.404 4.954 4.550 -0.000 0.000 0.249 46 Y C 2.564 178.564 175.900 0.166 0.000 1.134 46 Y CA -0.014 58.164 58.100 0.131 0.000 1.261 46 Y CB -0.240 38.399 38.460 0.298 0.000 1.143 46 Y HN 0.161 nan 8.280 nan 0.000 0.523 47 S N 1.802 117.576 115.700 0.123 0.000 2.380 47 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 47 S C 1.609 176.263 174.600 0.090 0.000 1.043 47 S CA 2.345 60.568 58.200 0.038 0.000 1.038 47 S CB -0.446 62.689 63.200 -0.108 0.000 0.872 47 S HN 0.746 nan 8.310 nan 0.000 0.456 48 N N -0.507 118.229 118.700 0.061 0.000 2.268 48 N HA 0.176 4.916 4.740 -0.000 0.000 0.204 48 N C 0.240 175.788 175.510 0.063 0.000 1.124 48 N CA 0.200 53.279 53.050 0.047 0.000 0.838 48 N CB 0.347 38.844 38.487 0.017 0.000 0.994 48 N HN 0.322 nan 8.380 nan 0.000 0.489 49 D N -0.760 119.703 120.400 0.105 0.000 2.399 49 D HA 0.148 4.788 4.640 -0.000 0.000 0.269 49 D C -0.574 175.787 176.300 0.102 0.000 1.105 49 D CA 0.215 54.275 54.000 0.101 0.000 0.844 49 D CB 1.445 42.317 40.800 0.120 0.000 1.372 49 D HN 0.027 nan 8.370 nan 0.000 0.517 50 V N 1.862 121.860 119.914 0.140 0.000 2.495 50 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 50 V C 0.832 176.917 176.094 -0.016 0.000 1.031 50 V CA -0.264 62.070 62.300 0.055 0.000 0.871 50 V CB 1.910 33.764 31.823 0.052 0.000 0.988 50 V HN 0.123 nan 8.190 nan 0.000 0.432 51 S N 1.678 117.270 115.700 -0.180 0.000 2.687 51 S HA 0.224 4.694 4.470 -0.000 0.000 0.247 51 S C 0.304 174.616 174.600 -0.480 0.000 1.050 51 S CA -0.201 57.823 58.200 -0.295 0.000 1.063 51 S CB 0.165 63.166 63.200 -0.330 0.000 1.039 51 S HN 0.716 nan 8.310 nan 0.000 0.580 52 H N 1.499 120.447 119.070 -0.203 0.000 2.638 52 H HA 0.670 5.225 4.556 -0.000 0.000 0.303 52 H C -1.190 173.922 175.328 -0.360 0.000 1.034 52 H CA -0.341 55.560 56.048 -0.245 0.000 1.225 52 H CB 1.373 31.023 29.762 -0.187 0.000 1.394 52 H HN 0.100 nan 8.280 nan 0.000 0.477 53 V N 2.179 121.901 119.914 -0.320 0.000 2.638 53 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 53 V C -0.023 175.891 176.094 -0.301 0.000 1.052 53 V CA -0.964 61.077 62.300 -0.431 0.000 0.885 53 V CB 1.882 33.244 31.823 -0.768 0.000 0.999 53 V HN 0.858 nan 8.190 nan 0.000 0.424 54 A N 4.911 127.585 122.820 -0.244 0.000 2.288 54 A HA 0.882 5.202 4.320 -0.000 0.000 0.320 54 A C -1.146 176.420 177.584 -0.030 0.000 1.217 54 A CA -0.430 51.550 52.037 -0.095 0.000 0.840 54 A CB 1.041 20.013 19.000 -0.046 0.000 1.179 54 A HN 0.832 nan 8.150 nan 0.000 0.504 55 L N 3.570 124.837 121.223 0.073 0.000 2.362 55 L HA 0.813 5.153 4.340 -0.000 0.000 0.275 55 L C -1.041 175.891 176.870 0.104 0.000 0.998 55 L CA -0.542 54.327 54.840 0.048 0.000 0.820 55 L CB 1.841 43.922 42.059 0.038 0.000 1.270 55 L HN 0.616 nan 8.230 nan 0.000 0.415 56 V N 3.823 123.764 119.914 0.045 0.000 2.841 56 V HA 0.680 4.800 4.120 -0.000 0.000 0.310 56 V C -0.989 175.123 176.094 0.031 0.000 1.090 56 V CA -0.134 62.200 62.300 0.057 0.000 0.930 56 V CB 2.520 34.336 31.823 -0.012 0.000 1.014 56 V HN 0.909 nan 8.190 nan 0.000 0.425 57 T N 2.704 117.283 114.554 0.042 0.000 2.815 57 T HA 0.429 4.779 4.350 -0.000 0.000 0.289 57 T C 0.616 175.331 174.700 0.025 0.000 1.000 57 T CA 0.281 62.405 62.100 0.039 0.000 0.958 57 T CB 0.843 69.742 68.868 0.051 0.000 0.944 57 T HN 1.050 nan 8.240 nan 0.000 0.442 58 T N 1.954 116.521 114.554 0.022 0.000 3.105 58 T HA 0.484 4.834 4.350 -0.000 0.000 0.253 58 T C 0.955 175.675 174.700 0.034 0.000 1.047 58 T CA -0.055 62.051 62.100 0.010 0.000 0.944 58 T CB 0.008 68.877 68.868 0.003 0.000 1.016 58 T HN 0.775 nan 8.240 nan 0.000 0.544 59 A N 2.224 125.076 122.820 0.053 0.000 2.566 59 A HA 0.282 4.602 4.320 -0.000 0.000 0.245 59 A C 1.271 178.891 177.584 0.059 0.000 1.056 59 A CA 0.035 52.115 52.037 0.073 0.000 0.757 59 A CB 0.065 19.119 19.000 0.090 0.000 0.979 59 A HN 0.749 nan 8.150 nan 0.000 0.508 60 E N 3.212 123.451 120.200 0.065 0.000 2.207 60 E HA 0.138 4.488 4.350 -0.000 0.000 0.197 60 E C 0.545 177.173 176.600 0.047 0.000 0.914 60 E CA 0.276 56.707 56.400 0.052 0.000 0.914 60 E CB -0.740 28.997 29.700 0.062 0.000 0.893 60 E HN 1.102 nan 8.360 nan 0.000 0.479 61 L N 0.016 121.274 121.223 0.058 0.000 4.092 61 L HA -0.343 3.997 4.340 -0.000 0.000 0.473 61 L C 0.997 177.859 176.870 -0.013 0.000 1.078 61 L CA 0.646 55.507 54.840 0.035 0.000 0.910 61 L CB -3.006 39.094 42.059 0.070 0.000 1.832 61 L HN 0.426 nan 8.230 nan 0.000 0.995 62 A N -0.165 122.650 122.820 -0.010 0.000 4.886 62 A HA -0.370 3.950 4.320 -0.000 0.000 0.374 62 A C 0.697 178.228 177.584 -0.089 0.000 1.480 62 A CA 2.371 54.383 52.037 -0.041 0.000 0.838 62 A CB -1.837 17.134 19.000 -0.048 0.000 1.453 62 A HN 1.209 nan 8.150 nan 0.000 0.433 63 D N -0.626 119.686 120.400 -0.147 0.000 2.411 63 D HA 0.490 5.130 4.640 -0.000 0.000 0.225 63 D C 0.376 176.508 176.300 -0.280 0.000 1.156 63 D CA 0.365 54.201 54.000 -0.274 0.000 0.874 63 D CB 0.780 41.355 40.800 -0.375 0.000 1.034 63 D HN 0.655 nan 8.370 nan 0.000 0.502 64 S N 1.238 116.825 115.700 -0.188 0.000 2.578 64 S HA 0.052 4.521 4.470 -0.000 0.000 0.231 64 S C 0.268 174.932 174.600 0.108 0.000 0.994 64 S CA -0.723 57.449 58.200 -0.047 0.000 0.956 64 S CB -0.781 62.428 63.200 0.015 0.000 0.870 64 S HN 0.472 nan 8.310 nan 0.000 0.494 65 Y N 0.807 121.080 120.300 -0.044 0.000 3.721 65 Y HA -0.244 4.305 4.550 -0.000 0.000 0.218 65 Y C 0.263 176.163 175.900 0.001 0.000 1.188 65 Y CA 1.119 59.203 58.100 -0.027 0.000 1.607 65 Y CB -2.096 36.339 38.460 -0.041 0.000 1.496 65 Y HN 0.685 nan 8.280 nan 0.000 0.626 66 E N 0.346 120.610 120.200 0.106 0.000 2.314 66 E HA 0.455 4.805 4.350 -0.000 0.000 0.272 66 E C 0.109 176.742 176.600 0.055 0.000 0.884 66 E CA -0.356 56.100 56.400 0.094 0.000 0.753 66 E CB 1.522 31.293 29.700 0.118 0.000 1.213 66 E HN 0.184 nan 8.360 nan 0.000 0.432 67 T N 0.863 115.446 114.554 0.048 0.000 2.856 67 T HA 0.088 4.438 4.350 -0.000 0.000 0.306 67 T C 1.069 175.789 174.700 0.033 0.000 1.062 67 T CA -0.317 61.802 62.100 0.032 0.000 1.083 67 T CB 1.330 70.215 68.868 0.029 0.000 0.984 67 T HN 0.647 nan 8.240 nan 0.000 0.542 68 K N 0.800 121.213 120.400 0.023 0.000 2.097 68 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 68 K C 2.298 178.914 176.600 0.028 0.000 1.050 68 K CA 1.157 57.458 56.287 0.024 0.000 0.938 68 K CB -0.141 32.367 32.500 0.014 0.000 0.718 68 K HN 0.722 nan 8.250 nan 0.000 0.442 69 K N 1.022 121.436 120.400 0.024 0.000 2.026 69 K HA -0.227 4.092 4.320 -0.000 0.000 0.208 69 K C 2.035 178.653 176.600 0.031 0.000 1.048 69 K CA 1.919 58.220 56.287 0.024 0.000 0.929 69 K CB -0.047 32.465 32.500 0.019 0.000 0.713 69 K HN 0.215 nan 8.250 nan 0.000 0.439 70 E N -0.666 119.555 120.200 0.036 0.000 2.106 70 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 70 E C 1.874 178.505 176.600 0.051 0.000 0.984 70 E CA 1.269 57.694 56.400 0.041 0.000 0.806 70 E CB -0.222 29.504 29.700 0.045 0.000 0.750 70 E HN 0.462 nan 8.360 nan 0.000 0.458 71 G N 0.681 109.515 108.800 0.056 0.000 2.433 71 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 71 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 71 G C 1.656 176.597 174.900 0.068 0.000 1.186 71 G CA 1.096 46.237 45.100 0.068 0.000 0.779 71 G HN 0.237 nan 8.290 nan 0.000 0.543 72 V N 1.409 121.355 119.914 0.054 0.000 2.295 72 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 72 V C 2.602 178.724 176.094 0.047 0.000 1.049 72 V CA 2.176 64.505 62.300 0.048 0.000 1.024 72 V CB -0.507 31.337 31.823 0.034 0.000 0.648 72 V HN 0.254 nan 8.190 nan 0.000 0.447 73 D N 0.380 120.804 120.400 0.041 0.000 2.133 73 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 73 D C 2.062 178.387 176.300 0.042 0.000 0.997 73 D CA 1.393 55.414 54.000 0.036 0.000 0.840 73 D CB -0.449 40.369 40.800 0.030 0.000 0.947 73 D HN 0.381 nan 8.370 nan 0.000 0.452 74 N N 0.366 119.099 118.700 0.055 0.000 2.120 74 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 74 N C 1.817 177.372 175.510 0.076 0.000 1.024 74 N CA 0.434 53.526 53.050 0.070 0.000 0.852 74 N CB -0.190 38.352 38.487 0.091 0.000 1.003 74 N HN 0.198 nan 8.380 nan 0.000 0.424 75 I N 1.053 121.674 120.570 0.085 0.000 2.163 75 I HA -0.160 4.009 4.170 -0.000 0.000 0.240 75 I C 2.189 178.324 176.117 0.031 0.000 1.081 75 I CA 0.820 62.159 61.300 0.065 0.000 1.353 75 I CB -1.242 36.806 38.000 0.080 0.000 1.054 75 I HN 0.106 nan 8.210 nan 0.000 0.407 76 L N 0.574 121.820 121.223 0.039 0.000 2.079 76 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 76 L C 2.257 179.141 176.870 0.024 0.000 1.081 76 L CA 1.178 56.039 54.840 0.035 0.000 0.752 76 L CB -0.724 41.355 42.059 0.034 0.000 0.896 76 L HN 0.333 nan 8.230 nan 0.000 0.433 77 N N 0.189 118.899 118.700 0.017 0.000 2.270 77 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 77 N C 1.905 177.404 175.510 -0.018 0.000 1.016 77 N CA 1.373 54.425 53.050 0.004 0.000 0.870 77 N CB -0.092 38.399 38.487 0.008 0.000 0.979 77 N HN 0.302 nan 8.380 nan 0.000 0.431 78 A N 1.016 123.820 122.820 -0.027 0.000 1.898 78 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 78 A C 2.351 179.883 177.584 -0.088 0.000 1.181 78 A CA 1.724 53.716 52.037 -0.075 0.000 0.620 78 A CB -0.630 18.298 19.000 -0.121 0.000 0.819 78 A HN 0.296 nan 8.150 nan 0.000 0.442 79 A N -0.333 122.471 122.820 -0.027 0.000 1.898 79 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 79 A C 2.017 179.625 177.584 0.041 0.000 1.181 79 A CA 1.691 53.761 52.037 0.054 0.000 0.620 79 A CB -0.516 18.569 19.000 0.141 0.000 0.819 79 A HN 0.657 nan 8.150 nan 0.000 0.442 80 E N 0.592 120.808 120.200 0.026 0.000 2.153 80 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 80 E C 1.954 178.528 176.600 -0.043 0.000 0.988 80 E CA 1.439 57.850 56.400 0.018 0.000 0.811 80 E CB -0.128 29.581 29.700 0.015 0.000 0.746 80 E HN 0.709 nan 8.360 nan 0.000 0.466 81 S N -0.673 114.978 115.700 -0.081 0.000 2.515 81 S HA 0.057 4.527 4.470 -0.000 0.000 0.231 81 S C 1.653 176.142 174.600 -0.186 0.000 0.987 81 S CA 0.634 58.770 58.200 -0.106 0.000 0.936 81 S CB 0.473 63.616 63.200 -0.095 0.000 0.766 81 S HN 0.359 nan 8.310 nan 0.000 0.528 82 A N 0.035 122.664 122.820 -0.317 0.000 2.070 82 A HA 0.588 4.908 4.320 -0.000 0.000 0.202 82 A C 1.117 178.288 177.584 -0.690 0.000 1.277 82 A CA -0.011 51.663 52.037 -0.606 0.000 0.872 82 A CB -0.015 18.403 19.000 -0.970 0.000 0.933 82 A HN 0.517 nan 8.150 nan 0.000 0.475 83 F N -0.713 119.221 119.950 -0.025 0.000 2.746 83 F HA 0.444 4.971 4.527 -0.000 0.000 0.320 83 F C 1.701 177.478 175.800 -0.038 0.000 1.097 83 F CA -0.157 57.822 58.000 -0.035 0.000 1.195 83 F CB -0.005 38.967 39.000 -0.047 0.000 1.056 83 F HN 0.391 nan 8.300 nan 0.000 0.562 84 G N 1.033 109.882 108.800 0.080 0.000 2.622 84 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.307 84 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.307 84 G C 1.235 176.170 174.900 0.058 0.000 1.226 84 G CA 0.663 45.790 45.100 0.046 0.000 0.997 84 G HN 0.338 nan 8.290 nan 0.000 0.551 85 S N 0.823 116.545 115.700 0.036 0.000 2.575 85 S HA 0.110 4.580 4.470 -0.000 0.000 0.215 85 S C 1.135 175.742 174.600 0.011 0.000 0.966 85 S CA 0.908 59.121 58.200 0.021 0.000 0.911 85 S CB -0.552 62.652 63.200 0.006 0.000 0.780 85 S HN 0.515 nan 8.310 nan 0.000 0.514 86 N N 1.692 120.405 118.700 0.022 0.000 3.243 86 N HA 0.293 5.033 4.740 -0.000 0.000 0.310 86 N C -1.155 174.316 175.510 -0.065 0.000 1.313 86 N CA 0.106 53.137 53.050 -0.032 0.000 1.204 86 N CB 0.110 38.571 38.487 -0.043 0.000 1.483 86 N HN 0.392 nan 8.380 nan 0.000 0.553 87 I N -0.059 120.484 120.570 -0.046 0.000 2.607 87 I HA 0.207 4.376 4.170 -0.000 0.000 0.290 87 I C -0.604 175.481 176.117 -0.053 0.000 1.129 87 I CA -0.685 60.575 61.300 -0.066 0.000 1.042 87 I CB 2.162 40.172 38.000 0.017 0.000 1.242 87 I HN -0.037 nan 8.210 nan 0.000 0.421 88 S N 4.623 120.270 115.700 -0.089 0.000 2.474 88 S HA 0.398 4.868 4.470 -0.000 0.000 0.321 88 S C -0.518 174.178 174.600 0.160 0.000 1.080 88 S CA -0.532 57.638 58.200 -0.049 0.000 1.106 88 S CB 1.787 64.760 63.200 -0.378 0.000 0.984 88 S HN 0.421 nan 8.310 nan 0.000 0.464 89 V N 5.599 125.646 119.914 0.222 0.000 2.407 89 V HA 0.536 4.656 4.120 -0.000 0.000 0.278 89 V C -0.816 175.461 176.094 0.305 0.000 1.037 89 V CA -0.821 61.622 62.300 0.238 0.000 0.900 89 V CB 0.592 32.483 31.823 0.113 0.000 0.983 89 V HN 0.786 nan 8.190 nan 0.000 0.459 90 F N 7.669 127.673 119.950 0.089 0.000 2.434 90 F HA 0.400 4.927 4.527 -0.000 0.000 0.358 90 F C 0.535 176.245 175.800 -0.150 0.000 1.136 90 F CA -0.657 57.219 58.000 -0.205 0.000 1.157 90 F CB 0.361 39.165 39.000 -0.327 0.000 1.167 90 F HN 0.831 nan 8.300 nan 0.000 0.539 91 D N 1.952 122.106 120.400 -0.410 0.000 2.411 91 D HA 0.094 4.734 4.640 -0.000 0.000 0.251 91 D C 1.205 177.296 176.300 -0.348 0.000 1.201 91 D CA -0.060 53.773 54.000 -0.278 0.000 0.996 91 D CB 0.604 41.279 40.800 -0.209 0.000 1.101 91 D HN 0.384 nan 8.370 nan 0.000 0.504 92 S N -0.038 115.537 115.700 -0.207 0.000 2.419 92 S HA -0.273 4.197 4.470 -0.000 0.000 0.235 92 S C 0.977 175.434 174.600 -0.238 0.000 1.019 92 S CA 1.169 59.254 58.200 -0.191 0.000 0.982 92 S CB -0.919 62.205 63.200 -0.128 0.000 0.789 92 S HN 0.568 nan 8.310 nan 0.000 0.490 93 N N 1.446 119.988 118.700 -0.264 0.000 2.461 93 N HA 0.346 5.085 4.740 -0.000 0.000 0.188 93 N C 1.128 176.432 175.510 -0.343 0.000 1.134 93 N CA 0.584 53.490 53.050 -0.239 0.000 0.878 93 N CB -0.098 38.278 38.487 -0.185 0.000 0.972 93 N HN 0.617 nan 8.380 nan 0.000 0.456 94 G N -0.108 108.318 108.800 -0.623 0.000 2.136 94 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 94 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 94 G C -0.556 173.686 174.900 -1.098 0.000 0.989 94 G CA -0.194 44.327 45.100 -0.965 0.000 0.682 94 G HN 0.464 nan 8.290 nan 0.000 0.522 95 N N -0.867 117.293 118.700 -0.900 0.000 2.335 95 N HA 0.706 5.446 4.740 -0.000 0.000 0.304 95 N C -0.743 174.450 175.510 -0.529 0.000 1.135 95 N CA -0.841 51.874 53.050 -0.558 0.000 0.817 95 N CB 1.025 39.354 38.487 -0.264 0.000 1.294 95 N HN 0.003 nan 8.380 nan 0.000 0.497 96 F N 1.833 121.693 119.950 -0.149 0.000 2.410 96 F HA 0.437 4.963 4.527 -0.000 0.000 0.348 96 F C 0.573 176.336 175.800 -0.061 0.000 1.106 96 F CA -0.713 57.256 58.000 -0.052 0.000 1.163 96 F CB 0.347 39.362 39.000 0.024 0.000 1.129 96 F HN 0.268 nan 8.300 nan 0.000 0.516 97 I N -0.702 119.963 120.570 0.159 0.000 3.002 97 I HA 0.687 4.856 4.170 -0.000 0.000 0.310 97 I C -0.159 175.999 176.117 0.069 0.000 1.087 97 I CA -1.164 60.178 61.300 0.070 0.000 1.017 97 I CB 1.956 39.964 38.000 0.012 0.000 1.226 97 I HN 0.468 nan 8.210 nan 0.000 0.443 98 S N 2.340 118.061 115.700 0.035 0.000 2.600 98 S HA 0.154 4.624 4.470 -0.000 0.000 0.265 98 S C 0.845 175.460 174.600 0.025 0.000 1.325 98 S CA -0.550 57.663 58.200 0.023 0.000 1.002 98 S CB 1.309 64.515 63.200 0.009 0.000 0.921 98 S HN 0.788 nan 8.310 nan 0.000 0.554 99 L N 0.753 121.989 121.223 0.022 0.000 2.012 99 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 99 L C 2.466 179.348 176.870 0.019 0.000 1.073 99 L CA 1.944 56.799 54.840 0.026 0.000 0.748 99 L CB -1.122 40.953 42.059 0.027 0.000 0.891 99 L HN 0.758 nan 8.230 nan 0.000 0.431 100 E N -0.736 119.472 120.200 0.013 0.000 2.110 100 E HA -0.194 4.155 4.350 -0.000 0.000 0.193 100 E C 2.382 178.986 176.600 0.007 0.000 0.988 100 E CA 1.274 57.679 56.400 0.009 0.000 0.804 100 E CB -0.460 29.243 29.700 0.005 0.000 0.745 100 E HN 0.568 nan 8.360 nan 0.000 0.458 101 S N 0.192 115.896 115.700 0.007 0.000 2.402 101 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 101 S C 1.982 176.583 174.600 0.003 0.000 1.021 101 S CA 1.116 59.318 58.200 0.003 0.000 0.974 101 S CB 0.005 63.206 63.200 0.002 0.000 0.800 101 S HN 0.300 nan 8.310 nan 0.000 0.484 102 A N 1.420 124.245 122.820 0.010 0.000 1.873 102 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 102 A C 2.117 179.707 177.584 0.010 0.000 1.186 102 A CA 1.420 53.464 52.037 0.011 0.000 0.616 102 A CB -0.528 18.486 19.000 0.023 0.000 0.823 102 A HN 0.587 nan 8.150 nan 0.000 0.442 103 K N -0.736 119.672 120.400 0.013 0.000 2.009 103 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 103 K C 2.170 178.774 176.600 0.008 0.000 1.049 103 K CA 1.943 58.237 56.287 0.012 0.000 0.929 103 K CB -0.596 31.911 32.500 0.012 0.000 0.714 103 K HN 0.476 nan 8.250 nan 0.000 0.440 104 T N 1.722 116.279 114.554 0.005 0.000 2.652 104 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 104 T C 0.950 175.649 174.700 -0.001 0.000 1.039 104 T CA 1.218 63.319 62.100 0.001 0.000 1.153 104 T CB -0.149 68.719 68.868 -0.000 0.000 0.863 104 T HN 0.204 nan 8.240 nan 0.000 0.428 105 N N 2.962 121.659 118.700 -0.004 0.000 3.131 105 N HA 0.143 4.883 4.740 -0.000 0.000 0.312 105 N C -0.335 175.170 175.510 -0.008 0.000 1.433 105 N CA -0.207 52.838 53.050 -0.008 0.000 1.141 105 N CB -0.024 38.454 38.487 -0.015 0.000 1.431 105 N HN 0.612 nan 8.380 nan 0.000 0.523 109 V N 1.037 120.932 119.914 -0.031 0.000 2.436 109 V HA -0.024 4.096 4.120 -0.000 0.000 0.240 109 V C 1.129 177.211 176.094 -0.021 0.000 1.040 109 V CA 1.216 63.502 62.300 -0.023 0.000 1.052 109 V CB -0.045 31.779 31.823 0.002 0.000 0.707 109 V HN 0.396 nan 8.190 nan 0.000 0.469 110 S N 1.468 117.161 115.700 -0.012 0.000 2.544 110 S HA 0.452 4.922 4.470 -0.000 0.000 0.290 110 S C -0.177 174.398 174.600 -0.040 0.000 1.276 110 S CA 0.048 58.242 58.200 -0.010 0.000 1.075 110 S CB 0.530 63.730 63.200 -0.002 0.000 0.849 110 S HN 0.667 nan 8.310 nan 0.000 0.494 111 A N 3.463 126.258 122.820 -0.042 0.000 2.346 111 A HA 0.820 5.140 4.320 -0.000 0.000 0.313 111 A C 0.472 177.971 177.584 -0.141 0.000 1.140 111 A CA -0.522 51.458 52.037 -0.096 0.000 0.826 111 A CB 0.948 19.925 19.000 -0.037 0.000 1.332 111 A HN 1.455 nan 8.150 nan 0.000 0.457 112 S N 0.553 116.077 115.700 -0.293 0.000 2.600 112 S HA 0.079 4.549 4.470 -0.000 0.000 0.265 112 S C 1.024 175.444 174.600 -0.300 0.000 1.325 112 S CA 0.015 57.996 58.200 -0.365 0.000 1.002 112 S CB 0.433 63.134 63.200 -0.832 0.000 0.921 112 S HN 0.871 nan 8.310 nan 0.000 0.554 113 N N 1.395 120.016 118.700 -0.132 0.000 2.381 113 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 113 N C 1.380 176.911 175.510 0.035 0.000 1.025 113 N CA 1.352 54.395 53.050 -0.012 0.000 0.888 113 N CB -0.362 38.176 38.487 0.085 0.000 0.965 113 N HN 0.971 nan 8.380 nan 0.000 0.438 114 W N -0.307 121.008 121.300 0.025 0.000 3.107 114 W HA 0.308 4.968 4.660 -0.000 0.000 0.293 114 W C 1.723 178.270 176.519 0.047 0.000 1.239 114 W CA -0.523 56.839 57.345 0.029 0.000 1.653 114 W CB -1.243 28.229 29.460 0.020 0.000 1.068 114 W HN 0.036 nan 8.180 nan 0.000 0.615 115 C N 2.898 121.913 119.300 -0.475 0.000 2.388 115 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 115 C C 3.165 178.184 174.990 0.048 0.000 1.210 115 C CA 2.913 61.734 59.018 -0.328 0.000 1.743 115 C CB -1.348 26.166 27.740 -0.376 0.000 2.047 115 C HN 0.484 nan 8.230 nan 0.000 0.458 116 G N -0.793 107.987 108.800 -0.033 0.000 2.421 116 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 116 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 116 G C 1.748 176.614 174.900 -0.058 0.000 1.171 116 G CA 1.619 46.537 45.100 -0.302 0.000 0.775 116 G HN 0.569 nan 8.290 nan 0.000 0.543 117 T N 1.726 116.310 114.554 0.051 0.000 2.684 117 T HA -0.059 4.290 4.350 -0.000 0.000 0.267 117 T C 2.804 177.689 174.700 0.309 0.000 1.036 117 T CA 1.724 63.971 62.100 0.245 0.000 1.148 117 T CB -0.420 68.583 68.868 0.225 0.000 0.863 117 T HN 0.384 nan 8.240 nan 0.000 0.436 118 A N 1.347 124.328 122.820 0.267 0.000 1.902 118 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 118 A C 2.231 179.919 177.584 0.173 0.000 1.181 118 A CA 1.915 54.090 52.037 0.231 0.000 0.623 118 A CB -0.519 18.694 19.000 0.354 0.000 0.818 118 A HN 0.479 nan 8.150 nan 0.000 0.443 119 K N -1.667 118.851 120.400 0.196 0.000 2.097 119 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 119 K C 1.834 178.538 176.600 0.172 0.000 1.050 119 K CA 1.587 57.977 56.287 0.171 0.000 0.938 119 K CB -0.331 32.304 32.500 0.225 0.000 0.718 119 K HN 0.653 nan 8.250 nan 0.000 0.442 120 W N 1.108 122.403 121.300 -0.008 0.000 2.358 120 W HA -0.209 4.450 4.660 -0.000 0.000 0.303 120 W C 1.433 177.956 176.519 0.006 0.000 1.208 120 W CA 1.218 58.546 57.345 -0.029 0.000 1.274 120 W CB -0.580 28.831 29.460 -0.081 0.000 1.138 120 W HN -0.169 nan 8.180 nan 0.000 0.515 121 V N 1.636 121.422 119.914 -0.213 0.000 2.287 121 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 121 V C 2.752 178.707 176.094 -0.233 0.000 1.053 121 V CA 2.690 64.745 62.300 -0.409 0.000 1.027 121 V CB -1.579 30.122 31.823 -0.205 0.000 0.646 121 V HN 0.445 nan 8.190 nan 0.000 0.447 122 S N -0.519 115.126 115.700 -0.092 0.000 2.419 122 S HA -0.195 4.275 4.470 -0.000 0.000 0.233 122 S C 1.885 176.457 174.600 -0.046 0.000 1.016 122 S CA 1.112 59.281 58.200 -0.051 0.000 0.974 122 S CB -0.204 62.996 63.200 -0.001 0.000 0.786 122 S HN 0.514 nan 8.310 nan 0.000 0.492 123 K N 1.254 121.628 120.400 -0.044 0.000 2.190 123 K HA 0.264 4.584 4.320 -0.000 0.000 0.202 123 K C 1.486 178.061 176.600 -0.042 0.000 1.045 123 K CA 0.682 56.963 56.287 -0.010 0.000 0.976 123 K CB -0.464 32.071 32.500 0.058 0.000 0.849 123 K HN 0.435 nan 8.250 nan 0.000 0.468 124 N N 0.252 118.872 118.700 -0.133 0.000 2.282 124 N HA 0.164 4.904 4.740 -0.000 0.000 0.185 124 N C 1.631 177.036 175.510 -0.175 0.000 1.099 124 N CA 0.415 53.390 53.050 -0.125 0.000 0.878 124 N CB 0.977 39.419 38.487 -0.075 0.000 0.993 124 N HN 0.124 nan 8.380 nan 0.000 0.481 125 I N -0.385 120.020 120.570 -0.275 0.000 3.534 125 I HA 0.121 4.291 4.170 -0.000 0.000 0.251 125 I C -0.021 176.019 176.117 -0.129 0.000 1.136 125 I CA 0.187 61.359 61.300 -0.215 0.000 1.475 125 I CB 0.586 38.382 38.000 -0.341 0.000 1.526 125 I HN -0.141 nan 8.210 nan 0.000 0.454 126 E N 0.583 120.704 120.200 -0.131 0.000 2.335 126 E HA 0.209 4.559 4.350 -0.000 0.000 0.280 126 E C -0.598 175.961 176.600 -0.068 0.000 0.918 126 E CA -0.172 56.181 56.400 -0.080 0.000 0.765 126 E CB 1.587 31.245 29.700 -0.070 0.000 1.218 126 E HN 0.187 nan 8.360 nan 0.000 0.425 127 E N 1.983 122.157 120.200 -0.043 0.000 2.385 127 E HA 0.106 4.456 4.350 -0.000 0.000 0.194 127 E C -0.449 176.133 176.600 -0.030 0.000 1.013 127 E CA 0.332 56.712 56.400 -0.032 0.000 0.866 127 E CB 0.146 29.836 29.700 -0.017 0.000 0.832 127 E HN 0.321 nan 8.360 nan 0.000 0.500 128 N N 0.448 119.131 118.700 -0.028 0.000 2.576 128 N HA 0.223 4.963 4.740 -0.000 0.000 0.269 128 N C -1.109 174.386 175.510 -0.025 0.000 1.058 128 N CA -0.382 52.655 53.050 -0.021 0.000 0.860 128 N CB 1.455 39.944 38.487 0.004 0.000 1.249 128 N HN 0.132 nan 8.380 nan 0.000 0.525 129 C N -0.506 118.763 119.300 -0.051 0.000 3.260 129 C HA 0.625 5.084 4.460 -0.000 0.000 0.366 129 C C -1.619 173.314 174.990 -0.095 0.000 1.537 129 C CA -1.090 57.896 59.018 -0.053 0.000 1.160 129 C CB 0.305 28.010 27.740 -0.057 0.000 1.760 129 C HN 0.508 nan 8.230 nan 0.000 0.432 130 I N 1.628 122.135 120.570 -0.105 0.000 2.447 130 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 130 I C -0.761 175.275 176.117 -0.135 0.000 1.023 130 I CA -0.431 60.784 61.300 -0.142 0.000 1.083 130 I CB 1.667 39.569 38.000 -0.164 0.000 1.245 130 I HN 0.717 nan 8.210 nan 0.000 0.434 131 L N 8.601 129.752 121.223 -0.120 0.000 2.305 131 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 131 L C -0.794 176.015 176.870 -0.102 0.000 1.085 131 L CA 0.126 54.916 54.840 -0.083 0.000 0.813 131 L CB 1.241 43.281 42.059 -0.030 0.000 1.157 131 L HN 0.358 nan 8.230 nan 0.000 0.436 132 V N 5.475 125.339 119.914 -0.083 0.000 2.380 132 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 132 V C -0.514 175.560 176.094 -0.034 0.000 1.015 132 V CA -0.581 61.667 62.300 -0.086 0.000 0.834 132 V CB 1.050 32.801 31.823 -0.120 0.000 1.009 132 V HN 0.864 nan 8.190 nan 0.000 0.428 136 S N -1.164 114.578 115.700 0.070 0.000 2.446 136 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 136 S C 1.569 176.196 174.600 0.045 0.000 1.016 136 S CA 2.262 60.500 58.200 0.064 0.000 0.943 136 S CB 0.104 63.344 63.200 0.066 0.000 0.786 136 S HN 0.558 nan 8.310 nan 0.000 0.508 137 T N 1.018 115.590 114.554 0.030 0.000 3.057 137 T HA 0.252 4.602 4.350 -0.000 0.000 0.254 137 T C 0.595 175.245 174.700 -0.084 0.000 0.965 137 T CA 0.687 62.788 62.100 0.003 0.000 0.978 137 T CB 0.654 69.542 68.868 0.034 0.000 1.169 137 T HN 0.693 nan 8.240 nan 0.000 0.489 138 T N 0.576 115.051 114.554 -0.131 0.000 2.926 138 T HA 0.670 5.019 4.350 -0.000 0.000 0.289 138 T C -0.987 173.653 174.700 -0.100 0.000 1.054 138 T CA -0.630 61.313 62.100 -0.261 0.000 1.015 138 T CB 2.075 70.687 68.868 -0.426 0.000 1.167 138 T HN -0.114 nan 8.240 nan 0.000 0.526 139 T N 2.122 116.614 114.554 -0.104 0.000 2.847 139 T HA 0.450 4.799 4.350 -0.000 0.000 0.291 139 T C -1.322 173.326 174.700 -0.086 0.000 0.998 139 T CA -0.718 61.359 62.100 -0.038 0.000 0.967 139 T CB 0.941 69.822 68.868 0.022 0.000 0.954 139 T HN 0.600 nan 8.240 nan 0.000 0.441 140 D N 3.047 123.390 120.400 -0.095 0.000 2.198 140 D HA 0.391 5.031 4.640 -0.000 0.000 0.245 140 D C -0.145 176.038 176.300 -0.195 0.000 1.079 140 D CA -0.278 53.604 54.000 -0.196 0.000 0.854 140 D CB 1.821 42.488 40.800 -0.222 0.000 1.148 140 D HN 0.447 nan 8.370 nan 0.000 0.456 141 I N 3.646 124.076 120.570 -0.233 0.000 2.464 141 I HA 0.216 4.386 4.170 -0.000 0.000 0.277 141 I C -0.487 175.474 176.117 -0.261 0.000 1.040 141 I CA -0.560 60.625 61.300 -0.191 0.000 1.153 141 I CB 1.024 38.955 38.000 -0.115 0.000 1.274 141 I HN 0.061 nan 8.210 nan 0.000 0.469 142 I N 8.099 128.500 120.570 -0.283 0.000 2.355 142 I HA 0.376 4.546 4.170 -0.000 0.000 0.288 142 I C -2.236 173.733 176.117 -0.246 0.000 0.999 142 I CA -2.553 58.550 61.300 -0.328 0.000 1.163 142 I CB 1.300 39.083 38.000 -0.361 0.000 1.316 142 I HN 0.213 nan 8.210 nan 0.000 0.454 143 P HA 0.402 nan 4.420 nan 0.000 0.279 143 P C -0.679 176.413 177.300 -0.346 0.000 1.239 143 P CA -0.219 62.618 63.100 -0.438 0.000 0.789 143 P CB 1.655 32.791 31.700 -0.939 0.000 0.933 144 I N 2.828 123.233 120.570 -0.276 0.000 2.447 144 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 144 I C -0.459 175.568 176.117 -0.150 0.000 1.023 144 I CA -1.014 60.189 61.300 -0.161 0.000 1.083 144 I CB 2.281 40.224 38.000 -0.095 0.000 1.245 144 I HN 0.002 nan 8.210 nan 0.000 0.434 145 V N 5.558 125.407 119.914 -0.109 0.000 2.483 145 V HA 0.342 4.462 4.120 -0.000 0.000 0.297 145 V C 0.060 176.149 176.094 -0.007 0.000 1.027 145 V CA -0.599 61.675 62.300 -0.043 0.000 0.855 145 V CB 1.514 33.337 31.823 -0.001 0.000 0.995 145 V HN 0.771 nan 8.190 nan 0.000 0.424 146 E N 3.530 123.732 120.200 0.003 0.000 2.297 146 E HA -0.259 4.091 4.350 -0.000 0.000 0.228 146 E C 1.278 177.880 176.600 0.004 0.000 1.213 146 E CA 1.178 57.584 56.400 0.009 0.000 0.712 146 E CB -1.348 28.364 29.700 0.019 0.000 1.202 146 E HN 1.665 nan 8.360 nan 0.000 0.376 147 G N -0.114 108.683 108.800 -0.006 0.000 2.155 147 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.257 147 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.257 147 G C 0.201 175.104 174.900 0.005 0.000 0.983 147 G CA 0.981 46.079 45.100 -0.003 0.000 0.676 147 G HN 0.410 nan 8.290 nan 0.000 0.528 148 K N 0.208 120.609 120.400 0.001 0.000 2.345 148 K HA 0.615 4.935 4.320 -0.000 0.000 0.255 148 K C 0.022 176.623 176.600 0.002 0.000 0.934 148 K CA -0.837 55.456 56.287 0.011 0.000 0.801 148 K CB 1.944 34.453 32.500 0.016 0.000 1.137 148 K HN 0.014 nan 8.250 nan 0.000 0.424 149 V N 4.763 124.696 119.914 0.031 0.000 2.455 149 V HA 0.087 4.206 4.120 -0.000 0.000 0.273 149 V C 0.505 176.623 176.094 0.041 0.000 1.045 149 V CA -0.363 61.964 62.300 0.046 0.000 0.976 149 V CB 0.981 32.890 31.823 0.144 0.000 0.993 149 V HN 0.651 nan 8.190 nan 0.000 0.475 150 V N 2.271 122.170 119.914 -0.024 0.000 2.804 150 V HA 0.721 4.841 4.120 -0.000 0.000 0.360 150 V C 0.580 176.674 176.094 -0.000 0.000 1.282 150 V CA -0.247 62.052 62.300 -0.001 0.000 1.274 150 V CB 0.210 32.028 31.823 -0.008 0.000 1.415 150 V HN 0.764 nan 8.190 nan 0.000 0.610 151 A N 0.534 123.360 122.820 0.011 0.000 2.313 151 A HA 0.642 4.962 4.320 -0.000 0.000 0.261 151 A C 0.572 178.196 177.584 0.068 0.000 1.090 151 A CA -0.299 51.716 52.037 -0.038 0.000 0.807 151 A CB 0.248 19.096 19.000 -0.254 0.000 1.055 151 A HN 0.557 nan 8.150 nan 0.000 0.492 152 E N 0.554 120.781 120.200 0.045 0.000 2.418 152 E HA 0.037 4.386 4.350 -0.000 0.000 0.261 152 E C 0.749 177.432 176.600 0.140 0.000 1.070 152 E CA 0.023 56.472 56.400 0.081 0.000 0.931 152 E CB 0.536 30.268 29.700 0.054 0.000 0.954 152 E HN 0.634 nan 8.360 nan 0.000 0.439 153 K N 0.393 120.867 120.400 0.123 0.000 1.984 153 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 153 K C 1.222 177.912 176.600 0.150 0.000 1.046 153 K CA 1.483 57.851 56.287 0.136 0.000 0.934 153 K CB -0.271 32.279 32.500 0.084 0.000 0.717 153 K HN 0.676 nan 8.250 nan 0.000 0.438 154 T N -0.836 113.785 114.554 0.111 0.000 2.927 154 T HA 0.125 4.475 4.350 -0.000 0.000 0.281 154 T C 0.591 175.363 174.700 0.119 0.000 0.998 154 T CA -0.937 61.227 62.100 0.106 0.000 1.019 154 T CB 1.341 70.251 68.868 0.069 0.000 1.061 154 T HN -0.067 nan 8.240 nan 0.000 0.518 155 D N 0.102 120.577 120.400 0.126 0.000 2.144 155 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 155 D C 1.952 178.307 176.300 0.092 0.000 0.984 155 D CA 0.765 54.843 54.000 0.131 0.000 0.834 155 D CB -0.267 40.624 40.800 0.152 0.000 0.955 155 D HN 0.424 nan 8.370 nan 0.000 0.465 156 L N 1.536 122.801 121.223 0.069 0.000 2.012 156 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 156 L C 1.893 178.782 176.870 0.032 0.000 1.073 156 L CA 1.821 56.687 54.840 0.044 0.000 0.748 156 L CB -0.518 41.560 42.059 0.030 0.000 0.891 156 L HN -0.049 nan 8.230 nan 0.000 0.431 157 E N -0.783 119.440 120.200 0.037 0.000 2.153 157 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 157 E C 2.250 178.860 176.600 0.016 0.000 0.988 157 E CA 1.170 57.587 56.400 0.027 0.000 0.811 157 E CB -0.091 29.633 29.700 0.040 0.000 0.746 157 E HN 0.515 nan 8.360 nan 0.000 0.466 158 R N 0.349 120.864 120.500 0.025 0.000 2.090 158 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 158 R C 1.209 177.498 176.300 -0.017 0.000 1.110 158 R CA 0.328 56.425 56.100 -0.005 0.000 0.973 158 R CB -0.221 30.068 30.300 -0.017 0.000 0.869 158 R HN 0.090 nan 8.270 nan 0.000 0.440 162 H N 0.256 119.336 119.070 0.017 0.000 2.861 162 H HA -0.155 4.401 4.556 -0.000 0.000 0.289 162 H C 0.601 175.917 175.328 -0.020 0.000 1.176 162 H CA 1.519 57.572 56.048 0.009 0.000 1.146 162 H CB -1.380 28.391 29.762 0.016 0.000 1.330 162 H HN 0.462 nan 8.280 nan 0.000 0.379 163 E N -0.338 119.869 120.200 0.012 0.000 2.476 163 E HA 0.222 4.572 4.350 -0.000 0.000 0.199 163 E C -0.118 176.404 176.600 -0.130 0.000 1.021 163 E CA -0.022 56.331 56.400 -0.079 0.000 0.907 163 E CB 0.812 30.437 29.700 -0.126 0.000 0.974 163 E HN 0.180 nan 8.360 nan 0.000 0.489 164 L N 1.336 122.525 121.223 -0.058 0.000 2.476 164 L HA 0.439 4.779 4.340 -0.000 0.000 0.269 164 L C -1.968 174.914 176.870 0.020 0.000 0.965 164 L CA -1.039 53.770 54.840 -0.051 0.000 0.845 164 L CB 1.826 43.881 42.059 -0.006 0.000 1.259 164 L HN -0.108 nan 8.230 nan 0.000 0.403 165 L N 4.928 126.150 121.223 -0.001 0.000 2.381 165 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 165 L C -1.432 175.462 176.870 0.039 0.000 0.988 165 L CA -0.066 54.825 54.840 0.084 0.000 0.824 165 L CB 1.695 43.811 42.059 0.095 0.000 1.263 165 L HN 0.586 nan 8.230 nan 0.000 0.410 166 Y N 5.398 125.768 120.300 0.117 0.000 2.851 166 Y HA 0.420 4.969 4.550 -0.000 0.000 0.369 166 Y C 0.098 176.037 175.900 0.064 0.000 1.226 166 Y CA 0.035 58.172 58.100 0.063 0.000 1.949 166 Y CB 0.229 38.676 38.460 -0.021 0.000 2.059 166 Y HN 0.434 nan 8.280 nan 0.000 0.420 167 V N -0.963 119.021 119.914 0.116 0.000 2.638 167 V HA 1.047 5.167 4.120 -0.000 0.000 0.306 167 V C -0.110 176.044 176.094 0.100 0.000 1.052 167 V CA -0.661 61.696 62.300 0.095 0.000 0.885 167 V CB 1.462 33.397 31.823 0.186 0.000 0.999 167 V HN 0.349 nan 8.190 nan 0.000 0.424 168 G N 1.781 110.603 108.800 0.036 0.000 2.658 168 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 168 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 168 G C 0.260 175.268 174.900 0.181 0.000 1.320 168 G CA 0.157 45.323 45.100 0.109 0.000 0.933 168 G HN 0.755 nan 8.290 nan 0.000 0.476 169 T N 0.399 115.105 114.554 0.254 0.000 2.915 169 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 169 T C 1.933 176.702 174.700 0.115 0.000 1.071 169 T CA 1.324 63.623 62.100 0.331 0.000 1.132 169 T CB -0.176 68.826 68.868 0.224 0.000 0.878 169 T HN 0.259 nan 8.240 nan 0.000 0.479 170 L N -1.037 120.186 121.223 -0.001 0.000 2.641 170 L HA 0.337 4.677 4.340 -0.000 0.000 0.207 170 L C 2.245 179.046 176.870 -0.114 0.000 1.049 170 L CA -0.012 54.760 54.840 -0.114 0.000 0.866 170 L CB 0.005 42.010 42.059 -0.090 0.000 1.264 170 L HN -0.143 nan 8.230 nan 0.000 0.483 171 R N 0.144 120.620 120.500 -0.039 0.000 2.310 171 R HA 0.113 4.453 4.340 -0.000 0.000 0.202 171 R C -0.109 176.188 176.300 -0.005 0.000 0.933 171 R CA 0.096 56.201 56.100 0.009 0.000 1.054 171 R CB -0.116 30.213 30.300 0.050 0.000 0.985 171 R HN 0.173 nan 8.270 nan 0.000 0.489 172 T N 3.547 118.042 114.554 -0.098 0.000 2.779 172 T HA 0.151 4.501 4.350 -0.000 0.000 0.296 172 T C -2.379 172.252 174.700 -0.115 0.000 0.938 172 T CA -1.322 60.702 62.100 -0.127 0.000 1.119 172 T CB 1.245 69.980 68.868 -0.222 0.000 0.891 172 T HN -0.099 nan 8.240 nan 0.000 0.526 173 P HA 0.175 nan 4.420 nan 0.000 0.268 173 P C 0.915 178.151 177.300 -0.105 0.000 1.204 173 P CA -0.140 62.951 63.100 -0.015 0.000 0.768 173 P CB 0.417 32.174 31.700 0.094 0.000 0.842 174 I N 1.984 122.425 120.570 -0.214 0.000 2.264 174 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 174 I C 2.097 178.033 176.117 -0.302 0.000 1.111 174 I CA 2.109 63.182 61.300 -0.379 0.000 1.382 174 I CB -0.507 37.150 38.000 -0.571 0.000 1.060 174 I HN 0.415 nan 8.210 nan 0.000 0.418 175 S N -0.567 115.058 115.700 -0.125 0.000 2.507 175 S HA -0.251 4.219 4.470 -0.000 0.000 0.235 175 S C 2.018 176.665 174.600 0.079 0.000 0.988 175 S CA 0.816 59.025 58.200 0.015 0.000 0.944 175 S CB -0.782 62.440 63.200 0.036 0.000 0.762 175 S HN 0.553 nan 8.310 nan 0.000 0.526 176 H N 1.326 120.379 119.070 -0.028 0.000 2.457 176 H HA 0.095 4.651 4.556 -0.000 0.000 0.294 176 H C 1.681 177.027 175.328 0.030 0.000 1.064 176 H CA 1.405 57.451 56.048 -0.003 0.000 1.330 176 H CB -0.084 29.666 29.762 -0.021 0.000 1.395 176 H HN 0.445 nan 8.280 nan 0.000 0.541 177 L N -0.208 121.052 121.223 0.063 0.000 2.291 177 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 177 L C 0.907 177.873 176.870 0.160 0.000 1.120 177 L CA 0.657 55.562 54.840 0.107 0.000 0.799 177 L CB 0.157 42.342 42.059 0.210 0.000 0.925 177 L HN 0.332 nan 8.230 nan 0.000 0.446 178 G N -0.194 108.727 108.800 0.201 0.000 2.380 178 G HA2 0.023 3.983 3.960 -0.000 0.000 0.305 178 G HA3 0.023 3.983 3.960 -0.000 0.000 0.305 178 G C -0.520 174.491 174.900 0.184 0.000 1.672 178 G CA -0.429 44.760 45.100 0.149 0.000 0.904 178 G HN 0.078 nan 8.290 nan 0.000 0.686 179 N N -0.678 118.080 118.700 0.096 0.000 2.398 179 N HA 0.178 4.918 4.740 -0.000 0.000 0.188 179 N C 0.730 176.292 175.510 0.087 0.000 1.122 179 N CA 0.680 53.787 53.050 0.095 0.000 0.866 179 N CB 0.635 39.155 38.487 0.054 0.000 0.970 179 N HN 0.834 nan 8.380 nan 0.000 0.462 180 T N -3.035 111.557 114.554 0.063 0.000 2.900 180 T HA 0.668 5.018 4.350 -0.000 0.000 0.303 180 T C -1.093 173.579 174.700 -0.046 0.000 1.142 180 T CA -0.914 61.203 62.100 0.029 0.000 1.007 180 T CB 1.740 70.618 68.868 0.017 0.000 1.156 180 T HN 0.015 nan 8.240 nan 0.000 0.490 181 I N 0.797 121.334 120.570 -0.056 0.000 2.827 181 I HA 0.630 4.800 4.170 -0.000 0.000 0.298 181 I C -0.382 175.723 176.117 -0.019 0.000 1.235 181 I CA -0.280 60.924 61.300 -0.161 0.000 1.021 181 I CB 2.493 40.303 38.000 -0.317 0.000 1.259 181 I HN 0.901 nan 8.210 nan 0.000 0.427 182 S N 5.656 121.347 115.700 -0.016 0.000 2.510 182 S HA 0.518 4.987 4.470 -0.000 0.000 0.279 182 S C -1.014 173.683 174.600 0.163 0.000 1.284 182 S CA 0.100 58.331 58.200 0.052 0.000 1.059 182 S CB -0.159 63.051 63.200 0.017 0.000 0.901 182 S HN 0.418 nan 8.310 nan 0.000 0.491 183 F N 4.917 124.862 119.950 -0.008 0.000 2.585 183 F HA 0.435 4.962 4.527 -0.000 0.000 0.319 183 F C 0.245 176.050 175.800 0.008 0.000 1.165 183 F CA -0.853 57.151 58.000 0.007 0.000 0.949 183 F CB 1.014 40.026 39.000 0.020 0.000 1.218 183 F HN 0.814 nan 8.300 nan 0.000 0.453 184 K N 4.353 124.395 120.400 -0.596 0.000 3.035 184 K HA -0.210 4.110 4.320 -0.000 0.000 0.262 184 K C 0.899 177.389 176.600 -0.182 0.000 1.024 184 K CA 0.939 56.957 56.287 -0.449 0.000 0.748 184 K CB -1.627 30.544 32.500 -0.548 0.000 1.247 184 K HN 1.461 nan 8.250 nan 0.000 0.482 185 G N -1.323 107.412 108.800 -0.108 0.000 2.179 185 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 185 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 185 G C 0.116 175.006 174.900 -0.017 0.000 0.977 185 G CA 0.272 45.342 45.100 -0.050 0.000 0.641 185 G HN 0.884 nan 8.290 nan 0.000 0.533 186 V N -2.877 117.040 119.914 0.005 0.000 2.914 186 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 186 V C -0.425 175.703 176.094 0.055 0.000 1.084 186 V CA -1.600 60.717 62.300 0.029 0.000 0.963 186 V CB 2.066 33.910 31.823 0.034 0.000 1.025 186 V HN 0.038 nan 8.190 nan 0.000 0.432 187 D N 2.673 123.098 120.400 0.041 0.000 2.401 187 D HA 0.320 4.959 4.640 -0.000 0.000 0.254 187 D C 0.018 176.353 176.300 0.059 0.000 1.192 187 D CA 0.633 54.657 54.000 0.041 0.000 0.885 187 D CB 1.227 42.041 40.800 0.024 0.000 1.147 187 D HN 0.805 nan 8.370 nan 0.000 0.478 188 T N 3.081 117.678 114.554 0.072 0.000 2.807 188 T HA 0.242 4.592 4.350 -0.000 0.000 0.279 188 T C 0.380 175.113 174.700 0.055 0.000 0.993 188 T CA -0.963 61.185 62.100 0.080 0.000 0.970 188 T CB 1.159 70.104 68.868 0.128 0.000 0.950 188 T HN 0.147 nan 8.240 nan 0.000 0.441 189 N N 1.783 120.512 118.700 0.049 0.000 2.444 189 N HA 0.426 5.166 4.740 -0.000 0.000 0.255 189 N C -0.025 175.517 175.510 0.054 0.000 1.255 189 N CA -0.392 52.687 53.050 0.048 0.000 0.933 189 N CB 1.025 39.537 38.487 0.041 0.000 1.143 189 N HN 0.552 nan 8.380 nan 0.000 0.453 190 V N -2.443 117.513 119.914 0.071 0.000 3.001 190 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 190 V C 0.402 176.540 176.094 0.074 0.000 1.099 190 V CA -1.029 61.322 62.300 0.084 0.000 0.989 190 V CB 1.677 33.590 31.823 0.149 0.000 1.040 190 V HN 0.609 nan 8.190 nan 0.000 0.434 191 S N 1.300 117.050 115.700 0.083 0.000 2.572 191 S HA 0.237 4.707 4.470 -0.000 0.000 0.279 191 S C 1.306 175.930 174.600 0.040 0.000 1.341 191 S CA 0.205 58.456 58.200 0.085 0.000 1.043 191 S CB 0.967 64.277 63.200 0.182 0.000 0.887 191 S HN 1.759 nan 8.310 nan 0.000 0.516 192 S N 2.433 118.135 115.700 0.003 0.000 2.548 192 S HA 0.198 4.668 4.470 -0.000 0.000 0.215 192 S C 0.251 174.799 174.600 -0.088 0.000 0.976 192 S CA -0.386 57.801 58.200 -0.022 0.000 0.908 192 S CB -0.157 63.034 63.200 -0.014 0.000 0.781 192 S HN 0.726 nan 8.310 nan 0.000 0.519 193 E N 1.647 121.732 120.200 -0.192 0.000 2.418 193 E HA 0.029 4.378 4.350 -0.000 0.000 0.261 193 E C -0.942 175.380 176.600 -0.462 0.000 1.070 193 E CA -0.123 55.999 56.400 -0.463 0.000 0.931 193 E CB 0.204 29.294 29.700 -1.016 0.000 0.954 193 E HN 0.497 nan 8.360 nan 0.000 0.439 194 Y N 3.015 123.008 120.300 -0.512 0.000 2.573 194 Y HA 0.028 4.578 4.550 -0.000 0.000 0.346 194 Y C -0.074 175.667 175.900 -0.264 0.000 1.198 194 Y CA 0.056 57.980 58.100 -0.292 0.000 1.627 194 Y CB -0.445 37.907 38.460 -0.180 0.000 1.457 194 Y HN 0.353 nan 8.280 nan 0.000 0.483 195 F N 2.131 121.925 119.950 -0.260 0.000 2.667 195 F HA 0.542 5.069 4.527 -0.000 0.000 0.288 195 F C 0.843 176.462 175.800 -0.302 0.000 1.086 195 F CA 0.052 57.915 58.000 -0.228 0.000 1.297 195 F CB -0.071 38.857 39.000 -0.120 0.000 1.059 195 F HN 0.395 nan 8.300 nan 0.000 0.624 196 A N 0.586 123.311 122.820 -0.159 0.000 2.539 196 A HA 0.792 5.112 4.320 -0.000 0.000 0.296 196 A C -0.866 176.555 177.584 -0.272 0.000 1.073 196 A CA -0.555 51.371 52.037 -0.185 0.000 0.700 196 A CB 1.542 20.480 19.000 -0.104 0.000 1.296 196 A HN 0.171 nan 8.150 nan 0.000 0.405 197 I N -2.182 118.254 120.570 -0.224 0.000 3.239 197 I HA 0.619 4.789 4.170 -0.000 0.000 0.314 197 I C 1.157 177.133 176.117 -0.235 0.000 1.126 197 I CA -0.356 60.811 61.300 -0.220 0.000 0.973 197 I CB 1.729 39.632 38.000 -0.162 0.000 1.252 197 I HN 0.632 nan 8.210 nan 0.000 0.463 198 T N -0.937 113.439 114.554 -0.297 0.000 2.897 198 T HA -0.124 4.225 4.350 -0.000 0.000 0.271 198 T C 1.733 176.304 174.700 -0.214 0.000 1.084 198 T CA 1.213 63.088 62.100 -0.376 0.000 1.123 198 T CB -0.547 67.902 68.868 -0.699 0.000 0.865 198 T HN 0.763 nan 8.240 nan 0.000 0.496 199 A N 2.447 125.086 122.820 -0.302 0.000 1.940 199 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 199 A C 2.222 179.574 177.584 -0.388 0.000 1.176 199 A CA 1.709 53.426 52.037 -0.534 0.000 0.631 199 A CB -0.707 17.558 19.000 -1.224 0.000 0.814 199 A HN 0.494 nan 8.150 nan 0.000 0.446 200 D N 0.070 120.354 120.400 -0.193 0.000 2.097 200 D HA -0.127 4.512 4.640 -0.000 0.000 0.195 200 D C 1.915 178.230 176.300 0.026 0.000 0.989 200 D CA 1.346 55.355 54.000 0.014 0.000 0.827 200 D CB -0.333 40.481 40.800 0.024 0.000 0.966 200 D HN 0.538 nan 8.370 nan 0.000 0.456 201 I N 1.031 121.614 120.570 0.021 0.000 2.226 201 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 201 I C 2.438 178.624 176.117 0.115 0.000 1.100 201 I CA 0.758 62.122 61.300 0.108 0.000 1.374 201 I CB -0.149 37.984 38.000 0.223 0.000 1.057 201 I HN -0.119 nan 8.210 nan 0.000 0.413 202 S N 0.315 116.102 115.700 0.145 0.000 2.382 202 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 202 S C 2.067 176.690 174.600 0.039 0.000 1.027 202 S CA 1.204 59.473 58.200 0.115 0.000 0.991 202 S CB -0.234 63.052 63.200 0.143 0.000 0.823 202 S HN 0.227 nan 8.310 nan 0.000 0.469 203 V N 1.178 121.120 119.914 0.046 0.000 2.379 203 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 203 V C 2.282 178.404 176.094 0.048 0.000 1.044 203 V CA 1.164 63.508 62.300 0.074 0.000 1.036 203 V CB -0.610 31.311 31.823 0.163 0.000 0.664 203 V HN 0.327 nan 8.190 nan 0.000 0.453 204 V N -0.025 119.916 119.914 0.045 0.000 2.407 204 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 204 V C 1.897 177.986 176.094 -0.009 0.000 1.055 204 V CA 1.723 64.039 62.300 0.027 0.000 1.049 204 V CB -0.447 31.399 31.823 0.039 0.000 0.662 204 V HN 0.469 nan 8.190 nan 0.000 0.455 205 L N -0.699 120.494 121.223 -0.050 0.000 2.628 205 L HA 0.241 4.581 4.340 -0.000 0.000 0.229 205 L C 0.663 177.465 176.870 -0.114 0.000 1.137 205 L CA 0.138 54.903 54.840 -0.126 0.000 0.909 205 L CB -0.409 41.469 42.059 -0.302 0.000 1.137 205 L HN 0.373 nan 8.230 nan 0.000 0.470 206 E N 0.137 120.306 120.200 -0.053 0.000 2.389 206 E HA -0.211 4.138 4.350 -0.000 0.000 0.243 206 E C 0.594 177.171 176.600 -0.038 0.000 1.154 206 E CA 0.003 56.386 56.400 -0.029 0.000 0.723 206 E CB -0.498 29.188 29.700 -0.023 0.000 1.261 206 E HN 0.293 nan 8.360 nan 0.000 0.390 207 K N -0.603 119.771 120.400 -0.045 0.000 2.356 207 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 207 K C 0.903 177.510 176.600 0.012 0.000 1.037 207 K CA 1.098 57.365 56.287 -0.032 0.000 1.014 207 K CB 0.708 33.176 32.500 -0.053 0.000 0.815 207 K HN 0.323 nan 8.250 nan 0.000 0.507 208 V N -2.000 117.929 119.914 0.026 0.000 3.159 208 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 208 V C -0.191 175.932 176.094 0.048 0.000 1.190 208 V CA -1.092 61.234 62.300 0.042 0.000 1.037 208 V CB 1.616 33.471 31.823 0.054 0.000 1.060 208 V HN 0.156 nan 8.190 nan 0.000 0.437 209 T N -1.459 113.127 114.554 0.054 0.000 2.874 209 T HA 0.339 4.688 4.350 -0.000 0.000 0.281 209 T C 1.086 175.838 174.700 0.088 0.000 0.994 209 T CA 0.511 62.646 62.100 0.057 0.000 1.015 209 T CB 1.043 69.938 68.868 0.045 0.000 1.028 209 T HN 0.894 nan 8.240 nan 0.000 0.523 210 T N 1.123 115.727 114.554 0.084 0.000 2.759 210 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 210 T C 1.693 176.456 174.700 0.105 0.000 1.042 210 T CA 1.720 63.883 62.100 0.106 0.000 1.140 210 T CB -0.419 68.484 68.868 0.059 0.000 0.864 210 T HN 0.722 nan 8.240 nan 0.000 0.455 211 E N 1.235 121.476 120.200 0.070 0.000 2.204 211 E HA -0.072 4.277 4.350 -0.000 0.000 0.195 211 E C 1.964 178.612 176.600 0.079 0.000 0.990 211 E CA 0.781 57.215 56.400 0.057 0.000 0.821 211 E CB -0.195 29.525 29.700 0.034 0.000 0.750 211 E HN 0.602 nan 8.360 nan 0.000 0.477 212 E N -0.622 119.637 120.200 0.097 0.000 2.502 212 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 212 E C -0.136 176.557 176.600 0.154 0.000 1.062 212 E CA -0.128 56.332 56.400 0.100 0.000 0.867 212 E CB 0.038 29.784 29.700 0.076 0.000 0.888 212 E HN 0.368 nan 8.360 nan 0.000 0.510 213 Y N 2.188 122.509 120.300 0.034 0.000 2.636 213 Y HA -0.004 4.546 4.550 -0.000 0.000 0.334 213 Y C 1.247 177.167 175.900 0.033 0.000 1.286 213 Y CA -0.435 57.687 58.100 0.038 0.000 1.688 213 Y CB 0.086 38.564 38.460 0.030 0.000 1.662 213 Y HN 0.016 nan 8.280 nan 0.000 0.465 214 T N -1.143 113.574 114.554 0.272 0.000 3.067 214 T HA -0.040 4.310 4.350 -0.000 0.000 0.257 214 T C 0.957 175.766 174.700 0.182 0.000 1.105 214 T CA 0.291 62.497 62.100 0.177 0.000 1.104 214 T CB -0.985 67.952 68.868 0.115 0.000 0.925 214 T HN 0.600 nan 8.240 nan 0.000 0.498 215 C N 2.021 121.465 119.300 0.241 0.000 2.580 215 C HA 0.519 4.979 4.460 -0.000 0.000 0.371 215 C C 0.275 175.407 174.990 0.236 0.000 1.308 215 C CA -1.673 57.468 59.018 0.205 0.000 2.428 215 C CB 0.064 27.913 27.740 0.182 0.000 2.529 215 C HN 0.352 nan 8.230 nan 0.000 0.657 216 D N 1.712 122.214 120.400 0.169 0.000 2.399 216 D HA 0.282 4.922 4.640 -0.000 0.000 0.241 216 D C 0.643 177.055 176.300 0.186 0.000 1.133 216 D CA 0.604 54.681 54.000 0.128 0.000 0.890 216 D CB 0.917 41.779 40.800 0.104 0.000 1.201 216 D HN 0.893 nan 8.370 nan 0.000 0.432 217 T N -1.152 113.448 114.554 0.076 0.000 2.913 217 T HA 0.235 4.585 4.350 -0.000 0.000 0.297 217 T C -1.800 172.966 174.700 0.109 0.000 1.029 217 T CA -1.478 60.672 62.100 0.083 0.000 1.104 217 T CB 1.342 70.151 68.868 -0.099 0.000 0.964 217 T HN 0.001 nan 8.240 nan 0.000 0.532 218 P HA -0.101 nan 4.420 nan 0.000 0.216 218 P C 0.930 178.294 177.300 0.106 0.000 1.150 218 P CA 1.171 64.302 63.100 0.051 0.000 0.843 218 P CB 0.012 31.572 31.700 -0.233 0.000 0.787 219 D N -2.950 117.488 120.400 0.064 0.000 2.369 219 D HA 0.152 4.792 4.640 -0.000 0.000 0.211 219 D C 1.316 177.638 176.300 0.036 0.000 1.077 219 D CA 0.388 54.426 54.000 0.062 0.000 0.842 219 D CB -0.808 40.014 40.800 0.036 0.000 0.947 219 D HN 0.187 nan 8.370 nan 0.000 0.509 220 G N 0.300 109.117 108.800 0.027 0.000 2.162 220 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 220 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 220 G C 0.377 175.262 174.900 -0.024 0.000 0.976 220 G CA 0.583 45.686 45.100 0.006 0.000 0.655 220 G HN 0.477 nan 8.290 nan 0.000 0.533 221 K N 0.015 120.392 120.400 -0.037 0.000 2.646 221 K HA 0.572 4.892 4.320 -0.000 0.000 0.270 221 K C 1.387 177.928 176.600 -0.099 0.000 1.026 221 K CA -0.408 55.847 56.287 -0.054 0.000 1.043 221 K CB 0.216 32.691 32.500 -0.042 0.000 1.383 221 K HN 0.262 nan 8.250 nan 0.000 0.513 222 G N 0.001 108.746 108.800 -0.092 0.000 2.690 222 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.239 222 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.239 222 G C 0.649 175.429 174.900 -0.200 0.000 1.233 222 G CA -0.080 44.946 45.100 -0.122 0.000 0.847 222 G HN 0.628 nan 8.290 nan 0.000 0.588 223 T N -2.010 112.396 114.554 -0.247 0.000 3.069 223 T HA 0.130 4.479 4.350 -0.000 0.000 0.252 223 T C 0.650 175.304 174.700 -0.076 0.000 1.053 223 T CA 0.295 62.175 62.100 -0.366 0.000 0.964 223 T CB -0.209 68.362 68.868 -0.496 0.000 1.005 223 T HN 0.660 nan 8.240 nan 0.000 0.532 224 D N 2.120 122.492 120.400 -0.046 0.000 2.363 224 D HA 0.027 4.667 4.640 -0.000 0.000 0.240 224 D C 1.293 177.612 176.300 0.031 0.000 1.236 224 D CA -0.367 53.635 54.000 0.003 0.000 0.927 224 D CB 1.296 42.091 40.800 -0.008 0.000 1.150 224 D HN 0.270 nan 8.370 nan 0.000 0.458 225 K N 0.889 121.311 120.400 0.037 0.000 2.057 225 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 225 K C 2.099 178.717 176.600 0.030 0.000 1.049 225 K CA 1.426 57.738 56.287 0.042 0.000 0.931 225 K CB -0.278 32.241 32.500 0.033 0.000 0.714 225 K HN 0.270 nan 8.250 nan 0.000 0.440 226 R N 1.046 121.556 120.500 0.016 0.000 2.083 226 R HA 0.009 4.349 4.340 -0.000 0.000 0.237 226 R C 2.065 178.367 176.300 0.003 0.000 1.137 226 R CA 2.278 58.383 56.100 0.009 0.000 0.951 226 R CB -0.942 29.359 30.300 0.002 0.000 0.851 226 R HN 0.354 nan 8.270 nan 0.000 0.434 227 S N -0.146 115.552 115.700 -0.003 0.000 2.399 227 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 227 S C 1.943 176.546 174.600 0.005 0.000 1.022 227 S CA 1.381 59.574 58.200 -0.012 0.000 0.983 227 S CB -0.176 63.004 63.200 -0.033 0.000 0.803 227 S HN 0.405 nan 8.310 nan 0.000 0.480 228 S N 1.647 117.367 115.700 0.035 0.000 2.368 228 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 228 S C 1.764 176.384 174.600 0.034 0.000 1.029 228 S CA 0.740 58.980 58.200 0.067 0.000 0.988 228 S CB -0.327 62.941 63.200 0.114 0.000 0.838 228 S HN 0.380 nan 8.310 nan 0.000 0.462 229 L N 1.088 122.326 121.223 0.025 0.000 2.141 229 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 229 L C 2.252 179.119 176.870 -0.006 0.000 1.094 229 L CA 0.680 55.531 54.840 0.017 0.000 0.763 229 L CB -0.609 41.463 42.059 0.022 0.000 0.908 229 L HN 0.199 nan 8.230 nan 0.000 0.437 230 V N -0.171 119.734 119.914 -0.016 0.000 2.343 230 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 230 V C 2.605 178.659 176.094 -0.067 0.000 1.051 230 V CA 1.706 63.981 62.300 -0.042 0.000 1.036 230 V CB -0.563 31.235 31.823 -0.042 0.000 0.654 230 V HN 0.413 nan 8.190 nan 0.000 0.451 231 R N -0.445 120.026 120.500 -0.047 0.000 2.075 231 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 231 R C 2.273 178.537 176.300 -0.059 0.000 1.126 231 R CA 1.480 57.546 56.100 -0.057 0.000 0.963 231 R CB -0.371 29.918 30.300 -0.017 0.000 0.858 231 R HN 0.432 nan 8.270 nan 0.000 0.435 232 I N 0.519 121.067 120.570 -0.037 0.000 2.286 232 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 232 I C 2.024 178.109 176.117 -0.052 0.000 1.115 232 I CA 1.205 62.484 61.300 -0.035 0.000 1.392 232 I CB -0.200 37.800 38.000 -0.000 0.000 1.065 232 I HN 0.091 nan 8.210 nan 0.000 0.418 233 S N 0.568 116.228 115.700 -0.066 0.000 2.419 233 S HA -0.165 4.304 4.470 -0.000 0.000 0.233 233 S C 1.829 176.348 174.600 -0.136 0.000 1.016 233 S CA 1.139 59.281 58.200 -0.096 0.000 0.974 233 S CB -0.194 62.959 63.200 -0.079 0.000 0.786 233 S HN 0.424 nan 8.310 nan 0.000 0.492 234 K N 0.838 121.131 120.400 -0.179 0.000 2.283 234 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 234 K C 1.723 178.267 176.600 -0.093 0.000 1.048 234 K CA 0.664 56.769 56.287 -0.303 0.000 0.948 234 K CB -0.222 31.866 32.500 -0.687 0.000 0.742 234 K HN 0.195 nan 8.250 nan 0.000 0.458 235 V N 1.058 120.969 119.914 -0.005 0.000 2.594 235 V HA -0.169 3.950 4.120 -0.000 0.000 0.253 235 V C 1.254 177.367 176.094 0.031 0.000 1.069 235 V CA 1.342 63.681 62.300 0.067 0.000 1.082 235 V CB -0.258 31.570 31.823 0.008 0.000 0.680 235 V HN 0.210 nan 8.190 nan 0.000 0.469 236 L N -0.975 120.215 121.223 -0.056 0.000 2.928 236 L HA 0.349 4.689 4.340 -0.000 0.000 0.246 236 L C 0.795 177.616 176.870 -0.081 0.000 1.239 236 L CA 0.040 54.820 54.840 -0.100 0.000 1.035 236 L CB -0.444 41.450 42.059 -0.276 0.000 1.360 236 L HN 0.325 nan 8.230 nan 0.000 0.529 237 C N -0.633 118.639 119.300 -0.047 0.000 4.114 237 C HA -0.185 4.275 4.460 -0.000 0.000 0.300 237 C C 1.370 176.310 174.990 -0.084 0.000 1.423 237 C CA 0.908 59.895 59.018 -0.053 0.000 2.034 237 C CB -2.957 24.785 27.740 0.003 0.000 1.299 237 C HN 0.729 nan 8.230 nan 0.000 0.727 238 S N -0.167 115.464 115.700 -0.116 0.000 2.921 238 S HA 0.816 5.286 4.470 -0.000 0.000 0.315 238 S C -0.903 173.632 174.600 -0.107 0.000 1.087 238 S CA 0.319 58.462 58.200 -0.095 0.000 0.877 238 S CB 1.660 64.807 63.200 -0.089 0.000 1.340 238 S HN 0.713 nan 8.310 nan 0.000 0.622 239 D N -0.890 119.467 120.400 -0.071 0.000 2.671 239 D HA 0.227 4.867 4.640 -0.000 0.000 0.273 239 D C -0.205 176.076 176.300 -0.030 0.000 1.264 239 D CA -0.729 53.232 54.000 -0.065 0.000 0.788 239 D CB -0.180 40.580 40.800 -0.066 0.000 1.324 239 D HN 0.346 nan 8.370 nan 0.000 0.424 240 L N 0.115 121.324 121.223 -0.024 0.000 2.711 240 L HA 0.089 4.429 4.340 -0.000 0.000 0.242 240 L C 0.447 177.319 176.870 0.003 0.000 1.153 240 L CA 0.606 55.444 54.840 -0.003 0.000 0.898 240 L CB -0.426 41.631 42.059 -0.003 0.000 1.044 240 L HN 0.390 nan 8.230 nan 0.000 0.437 241 D N -0.856 119.543 120.400 -0.003 0.000 2.380 241 D HA -0.094 4.545 4.640 -0.000 0.000 0.212 241 D C 1.935 178.241 176.300 0.011 0.000 1.021 241 D CA 0.536 54.537 54.000 0.002 0.000 0.884 241 D CB 0.530 41.326 40.800 -0.005 0.000 1.001 241 D HN 0.378 nan 8.370 nan 0.000 0.506 242 Q N 0.383 120.191 119.800 0.012 0.000 2.226 242 Q HA 0.082 4.422 4.340 -0.000 0.000 0.199 242 Q C 0.922 176.955 176.000 0.055 0.000 0.945 242 Q CA 0.340 56.159 55.803 0.027 0.000 0.861 242 Q CB 0.566 29.315 28.738 0.019 0.000 0.953 242 Q HN 0.287 nan 8.270 nan 0.000 0.490 243 I N -1.205 119.402 120.570 0.062 0.000 3.023 243 I HA 0.567 4.737 4.170 -0.000 0.000 0.312 243 I C -0.103 176.061 176.117 0.080 0.000 1.056 243 I CA -1.194 60.172 61.300 0.110 0.000 1.033 243 I CB 1.943 40.048 38.000 0.176 0.000 1.233 243 I HN -0.021 nan 8.210 nan 0.000 0.462 244 S N 1.306 117.061 115.700 0.092 0.000 2.707 244 S HA 0.354 4.824 4.470 -0.000 0.000 0.276 244 S C 0.627 175.266 174.600 0.066 0.000 1.179 244 S CA -0.538 57.700 58.200 0.062 0.000 0.992 244 S CB 1.469 64.699 63.200 0.050 0.000 1.030 244 S HN 0.783 nan 8.310 nan 0.000 0.554 245 E N -0.140 120.088 120.200 0.047 0.000 2.110 245 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 245 E C 1.761 178.396 176.600 0.057 0.000 0.988 245 E CA 0.922 57.349 56.400 0.045 0.000 0.804 245 E CB -0.250 29.468 29.700 0.031 0.000 0.745 245 E HN 0.527 nan 8.360 nan 0.000 0.458 246 I N 2.062 122.664 120.570 0.054 0.000 2.226 246 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 246 I C 1.876 178.047 176.117 0.090 0.000 1.100 246 I CA 1.397 62.730 61.300 0.056 0.000 1.374 246 I CB -1.030 36.992 38.000 0.036 0.000 1.057 246 I HN 0.067 nan 8.210 nan 0.000 0.413 247 D N 1.072 121.543 120.400 0.119 0.000 2.104 247 D HA -0.153 4.486 4.640 -0.000 0.000 0.194 247 D C 2.243 178.706 176.300 0.272 0.000 0.994 247 D CA 1.744 55.884 54.000 0.233 0.000 0.830 247 D CB -0.070 40.922 40.800 0.320 0.000 0.959 247 D HN 0.316 nan 8.370 nan 0.000 0.452 248 A N 1.037 123.956 122.820 0.165 0.000 1.933 248 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 248 A C 2.038 179.692 177.584 0.117 0.000 1.175 248 A CA 1.431 53.536 52.037 0.113 0.000 0.628 248 A CB -0.489 18.548 19.000 0.061 0.000 0.814 248 A HN 0.238 nan 8.150 nan 0.000 0.444 249 E N -0.105 120.158 120.200 0.104 0.000 2.150 249 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 249 E C 1.477 178.148 176.600 0.118 0.000 0.985 249 E CA 0.862 57.317 56.400 0.092 0.000 0.814 249 E CB -0.180 29.559 29.700 0.064 0.000 0.752 249 E HN 0.524 nan 8.360 nan 0.000 0.466 250 N N 0.915 119.701 118.700 0.142 0.000 2.244 250 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 250 N C 1.834 177.465 175.510 0.202 0.000 1.016 250 N CA 0.756 53.898 53.050 0.154 0.000 0.866 250 N CB -0.047 38.527 38.487 0.145 0.000 0.980 250 N HN 0.203 nan 8.380 nan 0.000 0.430 251 I N 0.919 121.633 120.570 0.240 0.000 2.179 251 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 251 I C 2.280 178.572 176.117 0.292 0.000 1.088 251 I CA 0.970 62.421 61.300 0.253 0.000 1.357 251 I CB -0.296 37.812 38.000 0.181 0.000 1.051 251 I HN 0.051 nan 8.210 nan 0.000 0.409 252 A N 0.913 123.870 122.820 0.230 0.000 1.902 252 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 252 A C 2.320 180.068 177.584 0.273 0.000 1.181 252 A CA 1.656 53.835 52.037 0.238 0.000 0.623 252 A CB -0.448 18.638 19.000 0.143 0.000 0.818 252 A HN 0.322 nan 8.150 nan 0.000 0.443 253 K N -0.262 120.262 120.400 0.206 0.000 2.057 253 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 253 K C 1.818 178.564 176.600 0.243 0.000 1.049 253 K CA 1.605 58.020 56.287 0.213 0.000 0.931 253 K CB -0.325 32.259 32.500 0.140 0.000 0.714 253 K HN 0.611 nan 8.250 nan 0.000 0.440 254 N N -0.318 118.491 118.700 0.181 0.000 2.188 254 N HA -0.154 4.585 4.740 -0.000 0.000 0.184 254 N C 1.639 177.199 175.510 0.083 0.000 1.018 254 N CA 0.860 53.966 53.050 0.094 0.000 0.858 254 N CB -0.076 38.424 38.487 0.021 0.000 0.989 254 N HN 0.140 nan 8.380 nan 0.000 0.426 255 Y N 0.067 120.479 120.300 0.188 0.000 2.314 255 Y HA -0.157 4.393 4.550 -0.000 0.000 0.293 255 Y C 2.067 178.158 175.900 0.318 0.000 1.129 255 Y CA 0.885 59.105 58.100 0.199 0.000 1.201 255 Y CB -0.460 38.095 38.460 0.159 0.000 0.999 255 Y HN 0.158 nan 8.280 nan 0.000 0.541 256 Y N 0.687 121.207 120.300 0.367 0.000 2.224 256 Y HA -0.246 4.304 4.550 -0.000 0.000 0.289 256 Y C 2.205 178.245 175.900 0.233 0.000 1.146 256 Y CA 1.323 59.633 58.100 0.350 0.000 1.182 256 Y CB 0.160 38.749 38.460 0.214 0.000 0.983 256 Y HN 0.008 nan 8.280 nan 0.000 0.524 257 E N 0.481 120.778 120.200 0.163 0.000 2.077 257 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 257 E C 2.252 178.871 176.600 0.031 0.000 0.989 257 E CA 1.262 57.677 56.400 0.025 0.000 0.800 257 E CB -0.462 29.270 29.700 0.053 0.000 0.746 257 E HN 0.559 nan 8.360 nan 0.000 0.452 258 L N -0.409 120.875 121.223 0.103 0.000 2.046 258 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 258 L C 2.445 179.435 176.870 0.199 0.000 1.077 258 L CA 0.966 55.875 54.840 0.115 0.000 0.747 258 L CB -0.431 41.693 42.059 0.109 0.000 0.896 258 L HN 0.251 nan 8.230 nan 0.000 0.432 259 W N 1.725 123.040 121.300 0.024 0.000 2.355 259 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 259 W C 2.438 178.904 176.519 -0.089 0.000 1.206 259 W CA 1.357 58.705 57.345 0.004 0.000 1.284 259 W CB -0.367 29.117 29.460 0.041 0.000 1.145 259 W HN -0.019 nan 8.180 nan 0.000 0.502 260 K N -0.319 119.987 120.400 -0.158 0.000 2.097 260 K HA -0.229 4.091 4.320 -0.000 0.000 0.206 260 K C 1.848 178.390 176.600 -0.096 0.000 1.049 260 K CA 1.772 57.880 56.287 -0.297 0.000 0.933 260 K CB -0.370 31.870 32.500 -0.433 0.000 0.717 260 K HN -0.030 nan 8.250 nan 0.000 0.442 261 E N 1.396 121.580 120.200 -0.027 0.000 2.106 261 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 261 E C 1.780 178.405 176.600 0.041 0.000 0.984 261 E CA 1.002 57.407 56.400 0.007 0.000 0.806 261 E CB -0.158 29.552 29.700 0.016 0.000 0.750 261 E HN 0.192 nan 8.360 nan 0.000 0.458 262 L N -0.100 121.175 121.223 0.088 0.000 2.017 262 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 262 L C 2.457 179.387 176.870 0.099 0.000 1.073 262 L CA 1.140 56.047 54.840 0.112 0.000 0.745 262 L CB -0.384 41.777 42.059 0.169 0.000 0.894 262 L HN 0.201 nan 8.230 nan 0.000 0.432 263 I N -0.784 119.840 120.570 0.091 0.000 2.179 263 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 263 I C 2.481 178.602 176.117 0.006 0.000 1.088 263 I CA 1.026 62.350 61.300 0.040 0.000 1.357 263 I CB -0.290 37.694 38.000 -0.026 0.000 1.051 263 I HN 0.208 nan 8.210 nan 0.000 0.409 264 L N 1.074 122.300 121.223 0.004 0.000 1.989 264 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 264 L C 2.433 179.328 176.870 0.042 0.000 1.071 264 L CA 1.948 56.809 54.840 0.036 0.000 0.749 264 L CB -0.731 41.353 42.059 0.042 0.000 0.890 264 L HN 0.219 nan 8.230 nan 0.000 0.431 265 E N -0.640 119.574 120.200 0.025 0.000 2.085 265 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 265 E C 1.981 178.550 176.600 -0.052 0.000 0.994 265 E CA 1.394 57.791 56.400 -0.005 0.000 0.801 265 E CB -0.290 29.413 29.700 0.005 0.000 0.743 265 E HN 0.603 nan 8.360 nan 0.000 0.453 266 N N 0.469 119.167 118.700 -0.002 0.000 2.106 266 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 266 N C 2.056 177.552 175.510 -0.023 0.000 1.029 266 N CA 1.032 54.090 53.050 0.013 0.000 0.848 266 N CB -0.060 38.492 38.487 0.108 0.000 1.007 266 N HN 0.014 nan 8.380 nan 0.000 0.423 267 V N 2.097 121.988 119.914 -0.037 0.000 2.343 267 V HA -0.180 3.939 4.120 -0.000 0.000 0.247 267 V C 2.111 178.194 176.094 -0.018 0.000 1.051 267 V CA 1.506 63.746 62.300 -0.101 0.000 1.036 267 V CB -0.481 31.192 31.823 -0.250 0.000 0.654 267 V HN 0.293 nan 8.190 nan 0.000 0.451 268 E N 0.243 120.494 120.200 0.085 0.000 2.085 268 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 268 E C 2.121 178.752 176.600 0.053 0.000 0.994 268 E CA 1.328 57.836 56.400 0.181 0.000 0.801 268 E CB -0.240 29.531 29.700 0.119 0.000 0.743 268 E HN 0.600 nan 8.360 nan 0.000 0.453 269 N N 0.483 119.136 118.700 -0.078 0.000 2.120 269 N HA -0.123 4.616 4.740 -0.000 0.000 0.188 269 N C 1.997 177.495 175.510 -0.020 0.000 1.024 269 N CA 0.977 53.937 53.050 -0.151 0.000 0.852 269 N CB -0.139 38.020 38.487 -0.546 0.000 1.003 269 N HN 0.030 nan 8.380 nan 0.000 0.424 270 V N 1.609 121.546 119.914 0.038 0.000 2.427 270 V HA -0.124 3.995 4.120 -0.000 0.000 0.248 270 V C 2.466 178.685 176.094 0.207 0.000 1.051 270 V CA 1.623 64.013 62.300 0.150 0.000 1.048 270 V CB -0.859 31.032 31.823 0.113 0.000 0.666 270 V HN 0.255 nan 8.190 nan 0.000 0.456 271 A N -0.048 122.861 122.820 0.149 0.000 1.898 271 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 271 A C 2.163 179.841 177.584 0.157 0.000 1.181 271 A CA 1.759 53.916 52.037 0.201 0.000 0.620 271 A CB -0.445 18.761 19.000 0.342 0.000 0.819 271 A HN 0.612 nan 8.150 nan 0.000 0.442 272 E N -0.427 119.830 120.200 0.095 0.000 2.153 272 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 272 E C 2.043 178.635 176.600 -0.012 0.000 0.988 272 E CA 1.296 57.717 56.400 0.034 0.000 0.811 272 E CB -0.110 29.592 29.700 0.003 0.000 0.746 272 E HN 0.678 nan 8.360 nan 0.000 0.466 273 K N 0.184 120.555 120.400 -0.049 0.000 2.062 273 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 273 K C 1.204 177.597 176.600 -0.346 0.000 1.051 273 K CA 1.144 57.299 56.287 -0.220 0.000 0.941 273 K CB 0.079 32.387 32.500 -0.321 0.000 0.719 273 K HN 0.136 nan 8.250 nan 0.000 0.440 274 Y N -0.455 119.856 120.300 0.018 0.000 2.462 274 Y HA 0.242 4.791 4.550 -0.000 0.000 0.261 274 Y C 1.152 177.065 175.900 0.021 0.000 1.146 274 Y CA 0.402 58.512 58.100 0.017 0.000 1.283 274 Y CB 0.903 39.370 38.460 0.012 0.000 1.090 274 Y HN 0.308 nan 8.280 nan 0.000 0.526 275 G N 1.270 110.146 108.800 0.127 0.000 2.221 275 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.265 275 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.265 275 G C -0.038 174.927 174.900 0.107 0.000 1.041 275 G CA 0.416 45.571 45.100 0.091 0.000 0.807 275 G HN 0.419 nan 8.290 nan 0.000 0.502 276 S N -1.449 114.338 115.700 0.146 0.000 2.489 276 S HA 0.740 5.210 4.470 -0.000 0.000 0.291 276 S C 0.665 175.374 174.600 0.181 0.000 1.151 276 S CA -0.576 57.700 58.200 0.127 0.000 1.082 276 S CB 2.259 65.518 63.200 0.099 0.000 1.019 276 S HN 0.280 nan 8.310 nan 0.000 0.492 277 K N 0.727 121.220 120.400 0.156 0.000 2.355 277 K HA 0.186 4.506 4.320 -0.000 0.000 0.198 277 K C -0.155 176.604 176.600 0.265 0.000 1.039 277 K CA 0.097 56.517 56.287 0.221 0.000 1.075 277 K CB 0.340 32.886 32.500 0.078 0.000 0.870 277 K HN 0.520 nan 8.250 nan 0.000 0.540 278 K N 2.028 122.514 120.400 0.144 0.000 2.183 278 K HA 0.245 4.564 4.320 -0.000 0.000 0.274 278 K C -0.480 176.131 176.600 0.020 0.000 1.009 278 K CA -0.508 55.828 56.287 0.082 0.000 0.888 278 K CB 1.915 34.433 32.500 0.030 0.000 1.078 278 K HN -0.153 nan 8.250 nan 0.000 0.459 279 V N -0.356 119.549 119.914 -0.016 0.000 2.656 279 V HA 0.525 4.644 4.120 -0.000 0.000 0.307 279 V C -0.514 175.536 176.094 -0.073 0.000 1.051 279 V CA -0.993 61.240 62.300 -0.112 0.000 0.893 279 V CB 1.786 33.453 31.823 -0.259 0.000 0.999 279 V HN 0.373 nan 8.190 nan 0.000 0.426 280 V N 6.438 126.305 119.914 -0.078 0.000 2.347 280 V HA 0.518 4.638 4.120 -0.000 0.000 0.280 280 V C 0.192 176.263 176.094 -0.038 0.000 1.021 280 V CA -0.319 61.950 62.300 -0.052 0.000 0.847 280 V CB 1.148 32.931 31.823 -0.066 0.000 0.990 280 V HN 0.951 nan 8.190 nan 0.000 0.444 281 I N 2.353 122.913 120.570 -0.018 0.000 2.607 281 I HA 0.955 5.125 4.170 -0.000 0.000 0.305 281 I C -0.167 175.972 176.117 0.036 0.000 0.995 281 I CA -0.089 61.207 61.300 -0.007 0.000 1.148 281 I CB 2.295 40.283 38.000 -0.020 0.000 1.323 281 I HN 0.577 nan 8.210 nan 0.000 0.461 282 T N 2.104 116.684 114.554 0.044 0.000 2.749 282 T HA 0.694 5.044 4.350 -0.000 0.000 0.310 282 T C -0.578 174.158 174.700 0.059 0.000 1.496 282 T CA 0.320 62.462 62.100 0.071 0.000 1.006 282 T CB 1.146 70.083 68.868 0.115 0.000 1.457 282 T HN 1.936 nan 8.240 nan 0.000 0.497 283 G N 0.856 109.694 108.800 0.063 0.000 2.612 283 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 283 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 283 G C 0.279 175.216 174.900 0.062 0.000 1.274 283 G CA -0.088 45.050 45.100 0.063 0.000 0.849 283 G HN 1.400 nan 8.290 nan 0.000 0.595 284 L N 1.000 122.264 121.223 0.070 0.000 2.187 284 L HA 0.182 4.522 4.340 -0.000 0.000 0.213 284 L C 2.556 179.467 176.870 0.070 0.000 1.100 284 L CA 3.470 58.353 54.840 0.071 0.000 0.765 284 L CB -0.549 41.557 42.059 0.079 0.000 0.904 284 L HN 1.340 nan 8.230 nan 0.000 0.437 285 G N -1.700 107.145 108.800 0.075 0.000 3.262 285 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.228 285 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.228 285 G C 1.170 176.078 174.900 0.014 0.000 1.197 285 G CA -0.018 45.121 45.100 0.064 0.000 0.819 285 G HN 0.453 nan 8.290 nan 0.000 0.531 286 E N 0.627 120.840 120.200 0.021 0.000 2.130 286 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 286 E C 2.016 178.612 176.600 -0.008 0.000 0.998 286 E CA 1.050 57.454 56.400 0.007 0.000 0.806 286 E CB -0.072 29.641 29.700 0.022 0.000 0.738 286 E HN 0.607 nan 8.360 nan 0.000 0.459 287 N N 0.039 118.737 118.700 -0.002 0.000 2.166 287 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 287 N C 1.811 177.312 175.510 -0.015 0.000 1.019 287 N CA 0.722 53.770 53.050 -0.003 0.000 0.856 287 N CB -0.013 38.475 38.487 0.002 0.000 0.993 287 N HN 0.074 nan 8.380 nan 0.000 0.426 288 I N 0.695 121.228 120.570 -0.063 0.000 2.286 288 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 288 I C 1.903 177.904 176.117 -0.194 0.000 1.104 288 I CA 0.767 61.971 61.300 -0.161 0.000 1.397 288 I CB -0.131 37.590 38.000 -0.464 0.000 1.072 288 I HN 0.111 nan 8.210 nan 0.000 0.417 289 L N 0.276 121.416 121.223 -0.139 0.000 2.083 289 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 289 L C 2.489 179.314 176.870 -0.074 0.000 1.083 289 L CA 1.476 56.249 54.840 -0.111 0.000 0.752 289 L CB -0.685 41.331 42.059 -0.072 0.000 0.899 289 L HN 0.201 nan 8.230 nan 0.000 0.433 290 K N -0.127 120.247 120.400 -0.043 0.000 2.097 290 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 290 K C 1.698 178.292 176.600 -0.011 0.000 1.049 290 K CA 1.495 57.773 56.287 -0.015 0.000 0.933 290 K CB -0.137 32.362 32.500 -0.002 0.000 0.717 290 K HN 0.292 nan 8.250 nan 0.000 0.442 291 D N 0.504 120.890 120.400 -0.023 0.000 2.103 291 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 291 D C 1.866 178.131 176.300 -0.059 0.000 0.978 291 D CA 1.241 55.231 54.000 -0.017 0.000 0.829 291 D CB -0.182 40.634 40.800 0.028 0.000 0.981 291 D HN 0.170 nan 8.370 nan 0.000 0.464 292 A N 0.488 123.235 122.820 -0.122 0.000 1.930 292 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 292 A C 1.898 179.475 177.584 -0.012 0.000 1.175 292 A CA 0.820 52.785 52.037 -0.119 0.000 0.627 292 A CB -0.436 18.451 19.000 -0.189 0.000 0.815 292 A HN 0.240 nan 8.150 nan 0.000 0.443 293 L N -0.747 120.485 121.223 0.016 0.000 2.928 293 L HA 0.277 4.617 4.340 -0.000 0.000 0.246 293 L C 2.047 179.028 176.870 0.185 0.000 1.239 293 L CA 0.174 55.101 54.840 0.146 0.000 1.035 293 L CB -0.061 42.000 42.059 0.004 0.000 1.360 293 L HN 0.337 nan 8.230 nan 0.000 0.529 294 A N 0.014 122.889 122.820 0.092 0.000 1.986 294 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 294 A C 1.765 179.385 177.584 0.060 0.000 1.171 294 A CA 1.730 53.804 52.037 0.062 0.000 0.640 294 A CB -0.200 18.816 19.000 0.027 0.000 0.811 294 A HN 0.394 nan 8.150 nan 0.000 0.451 295 D N -1.598 118.831 120.400 0.047 0.000 2.363 295 D HA 0.120 4.760 4.640 -0.000 0.000 0.220 295 D C 0.051 176.269 176.300 -0.136 0.000 0.994 295 D CA 0.304 54.263 54.000 -0.068 0.000 0.890 295 D CB -0.037 40.669 40.800 -0.156 0.000 0.906 295 D HN 0.419 nan 8.370 nan 0.000 0.530 296 F N 1.012 120.949 119.950 -0.023 0.000 2.375 296 F HA 0.201 4.728 4.527 -0.000 0.000 0.317 296 F C 1.211 177.000 175.800 -0.019 0.000 1.124 296 F CA -0.763 57.225 58.000 -0.020 0.000 1.050 296 F CB 0.713 39.699 39.000 -0.022 0.000 1.314 296 F HN -0.373 nan 8.300 nan 0.000 0.511 297 E N 1.054 121.380 120.200 0.209 0.000 1.996 297 E HA 0.267 4.617 4.350 -0.000 0.000 0.280 297 E C -1.125 175.532 176.600 0.094 0.000 1.092 297 E CA -0.347 56.115 56.400 0.103 0.000 0.862 297 E CB 0.895 30.638 29.700 0.071 0.000 1.066 297 E HN 0.181 nan 8.360 nan 0.000 0.396 298 V N 5.368 125.323 119.914 0.069 0.000 2.465 298 V HA 0.280 4.400 4.120 -0.000 0.000 0.279 298 V C 0.263 176.364 176.094 0.011 0.000 1.045 298 V CA -0.389 61.932 62.300 0.035 0.000 0.938 298 V CB 0.976 32.819 31.823 0.032 0.000 0.986 298 V HN 0.568 nan 8.190 nan 0.000 0.467 299 I N 3.864 124.432 120.570 -0.003 0.000 2.382 299 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 299 I C 0.163 176.279 176.117 -0.002 0.000 1.002 299 I CA -0.036 61.258 61.300 -0.011 0.000 1.135 299 I CB 1.821 39.806 38.000 -0.024 0.000 1.288 299 I HN 0.620 nan 8.210 nan 0.000 0.448 300 S N 4.867 120.569 115.700 0.004 0.000 2.438 300 S HA 0.281 4.750 4.470 -0.000 0.000 0.293 300 S C 0.981 175.614 174.600 0.055 0.000 1.141 300 S CA -0.630 57.584 58.200 0.023 0.000 1.080 300 S CB 1.431 64.640 63.200 0.016 0.000 0.978 300 S HN 0.423 nan 8.310 nan 0.000 0.479 301 V N 5.704 125.685 119.914 0.110 0.000 2.427 301 V HA -0.121 3.998 4.120 -0.000 0.000 0.248 301 V C 2.730 178.929 176.094 0.176 0.000 1.051 301 V CA 2.291 64.731 62.300 0.233 0.000 1.048 301 V CB -1.253 30.723 31.823 0.256 0.000 0.666 301 V HN 0.974 nan 8.190 nan 0.000 0.456 302 A N -0.540 122.338 122.820 0.097 0.000 1.908 302 A HA -0.285 4.034 4.320 -0.000 0.000 0.218 302 A C 2.297 179.911 177.584 0.050 0.000 1.181 302 A CA 2.097 54.176 52.037 0.070 0.000 0.627 302 A CB -0.469 18.561 19.000 0.050 0.000 0.818 302 A HN 0.623 nan 8.150 nan 0.000 0.445 303 E N -0.733 119.482 120.200 0.024 0.000 2.072 303 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 303 E C 2.280 178.850 176.600 -0.050 0.000 0.982 303 E CA 1.007 57.403 56.400 -0.006 0.000 0.803 303 E CB -0.092 29.601 29.700 -0.013 0.000 0.755 303 E HN 0.590 nan 8.360 nan 0.000 0.453 304 R N -1.275 119.156 120.500 -0.113 0.000 2.127 304 R HA -0.067 4.273 4.340 -0.000 0.000 0.217 304 R C 0.844 176.843 176.300 -0.502 0.000 1.074 304 R CA 1.075 56.966 56.100 -0.348 0.000 0.991 304 R CB 0.211 30.201 30.300 -0.517 0.000 0.895 304 R HN 0.222 nan 8.270 nan 0.000 0.450 305 Y N -1.438 118.899 120.300 0.062 0.000 2.563 305 Y HA 0.405 4.954 4.550 -0.000 0.000 0.250 305 Y C 0.438 176.410 175.900 0.119 0.000 1.126 305 Y CA 0.221 58.356 58.100 0.059 0.000 1.231 305 Y CB 1.647 39.939 38.460 -0.280 0.000 1.288 305 Y HN 0.212 nan 8.280 nan 0.000 0.537 306 G N 0.713 109.618 108.800 0.175 0.000 2.629 306 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 306 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 306 G C 0.296 175.253 174.900 0.096 0.000 1.232 306 G CA -0.264 44.920 45.100 0.140 0.000 0.803 306 G HN 0.117 nan 8.290 nan 0.000 0.638 307 K N -0.493 119.953 120.400 0.077 0.000 2.032 307 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 307 K C 1.972 178.612 176.600 0.066 0.000 1.048 307 K CA 2.020 58.345 56.287 0.063 0.000 0.927 307 K CB -0.173 32.360 32.500 0.055 0.000 0.712 307 K HN 0.530 nan 8.250 nan 0.000 0.441 308 D N 0.041 120.494 120.400 0.088 0.000 2.123 308 D HA -0.157 4.482 4.640 -0.000 0.000 0.196 308 D C 1.888 178.209 176.300 0.035 0.000 0.992 308 D CA 1.216 55.279 54.000 0.105 0.000 0.833 308 D CB -0.054 40.834 40.800 0.147 0.000 0.954 308 D HN 0.041 nan 8.370 nan 0.000 0.455 309 V N 0.592 120.471 119.914 -0.058 0.000 2.427 309 V HA -0.188 3.931 4.120 -0.000 0.000 0.248 309 V C 2.570 178.565 176.094 -0.165 0.000 1.051 309 V CA 1.639 63.763 62.300 -0.294 0.000 1.048 309 V CB -0.412 30.968 31.823 -0.739 0.000 0.666 309 V HN 0.164 nan 8.190 nan 0.000 0.456 310 S N -0.364 115.308 115.700 -0.047 0.000 2.399 310 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 310 S C 1.572 176.191 174.600 0.031 0.000 1.022 310 S CA 1.237 59.446 58.200 0.016 0.000 0.983 310 S CB -0.231 62.997 63.200 0.047 0.000 0.803 310 S HN 0.587 nan 8.310 nan 0.000 0.480 311 L N 0.448 121.697 121.223 0.043 0.000 2.628 311 L HA 0.431 4.771 4.340 -0.000 0.000 0.229 311 L C 0.785 177.704 176.870 0.082 0.000 1.137 311 L CA 0.261 55.148 54.840 0.077 0.000 0.909 311 L CB 0.109 42.233 42.059 0.108 0.000 1.137 311 L HN 0.347 nan 8.230 nan 0.000 0.470 312 A N -1.203 121.629 122.820 0.020 0.000 3.214 312 A HA 0.261 4.581 4.320 -0.000 0.000 0.203 312 A C 1.036 178.571 177.584 -0.081 0.000 0.960 312 A CA -0.271 51.755 52.037 -0.019 0.000 1.113 312 A CB -0.473 18.498 19.000 -0.049 0.000 1.280 312 A HN 0.110 nan 8.150 nan 0.000 0.573 313 T N 1.138 115.648 114.554 -0.073 0.000 2.720 313 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 313 T C -0.461 174.137 174.700 -0.170 0.000 1.037 313 T CA 2.230 64.251 62.100 -0.130 0.000 1.144 313 T CB -0.898 67.959 68.868 -0.018 0.000 0.864 313 T HN 0.394 nan 8.240 nan 0.000 0.444 314 P HA -0.146 nan 4.420 nan 0.000 0.215 314 P C 2.076 179.236 177.300 -0.234 0.000 1.157 314 P CA 1.711 64.713 63.100 -0.163 0.000 0.874 314 P CB -0.250 31.390 31.700 -0.100 0.000 0.790 315 S N -1.623 113.966 115.700 -0.184 0.000 2.382 315 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 315 S C 1.960 176.396 174.600 -0.273 0.000 1.027 315 S CA 0.888 58.967 58.200 -0.201 0.000 0.991 315 S CB -1.787 61.323 63.200 -0.150 0.000 0.823 315 S HN 0.064 nan 8.310 nan 0.000 0.469 316 F N 2.801 122.470 119.950 -0.469 0.000 2.146 316 F HA 0.148 4.675 4.527 -0.000 0.000 0.298 316 F C 2.591 177.877 175.800 -0.857 0.000 1.096 316 F CA 0.883 58.495 58.000 -0.648 0.000 1.275 316 F CB -0.773 37.770 39.000 -0.760 0.000 1.008 316 F HN 0.290 nan 8.300 nan 0.000 0.480 317 A N 0.201 122.544 122.820 -0.795 0.000 1.883 317 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 317 A C 2.248 179.443 177.584 -0.648 0.000 1.186 317 A CA 2.576 54.034 52.037 -0.964 0.000 0.624 317 A CB -1.674 17.023 19.000 -0.506 0.000 0.822 317 A HN 0.465 nan 8.150 nan 0.000 0.444 318 V N -2.689 116.904 119.914 -0.535 0.000 2.667 318 V HA 0.064 4.184 4.120 -0.000 0.000 0.252 318 V C 2.463 178.434 176.094 -0.205 0.000 1.065 318 V CA 1.578 63.648 62.300 -0.385 0.000 1.083 318 V CB -1.375 30.223 31.823 -0.375 0.000 0.692 318 V HN 0.514 nan 8.190 nan 0.000 0.468 319 A N 0.314 122.899 122.820 -0.392 0.000 1.898 319 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 319 A C 2.222 179.563 177.584 -0.406 0.000 1.181 319 A CA 1.652 53.449 52.037 -0.400 0.000 0.620 319 A CB -0.500 18.187 19.000 -0.521 0.000 0.819 319 A HN 0.545 nan 8.150 nan 0.000 0.442 320 E N 0.113 119.968 120.200 -0.574 0.000 2.072 320 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 320 E C 2.051 178.591 176.600 -0.101 0.000 0.985 320 E CA 0.853 57.015 56.400 -0.397 0.000 0.801 320 E CB -0.417 28.975 29.700 -0.512 0.000 0.750 320 E HN 0.668 nan 8.360 nan 0.000 0.452 321 L N 0.451 121.656 121.223 -0.029 0.000 2.131 321 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 321 L C 2.521 179.556 176.870 0.274 0.000 1.092 321 L CA 0.449 55.401 54.840 0.186 0.000 0.759 321 L CB -0.337 41.845 42.059 0.205 0.000 0.903 321 L HN 0.133 nan 8.230 nan 0.000 0.435 322 L N 0.240 121.541 121.223 0.130 0.000 2.056 322 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 322 L C 2.552 179.334 176.870 -0.146 0.000 1.078 322 L CA 1.739 56.469 54.840 -0.182 0.000 0.749 322 L CB -0.672 41.157 42.059 -0.384 0.000 0.901 322 L HN 0.138 nan 8.230 nan 0.000 0.433 323 K N -0.530 119.793 120.400 -0.129 0.000 2.063 323 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 323 K C 1.837 178.416 176.600 -0.035 0.000 1.048 323 K CA 1.709 57.929 56.287 -0.111 0.000 0.928 323 K CB -0.152 32.277 32.500 -0.118 0.000 0.713 323 K HN 0.411 nan 8.250 nan 0.000 0.442 324 N N 1.451 120.160 118.700 0.015 0.000 2.043 324 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 324 N C 1.619 177.164 175.510 0.057 0.000 1.037 324 N CA 1.585 54.669 53.050 0.056 0.000 0.851 324 N CB -0.356 38.189 38.487 0.097 0.000 1.027 324 N HN 0.383 nan 8.380 nan 0.000 0.422 325 E N 0.493 120.726 120.200 0.055 0.000 2.110 325 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 325 E C 2.074 178.677 176.600 0.004 0.000 0.988 325 E CA 0.549 56.974 56.400 0.042 0.000 0.804 325 E CB -0.117 29.603 29.700 0.033 0.000 0.745 325 E HN 0.339 nan 8.360 nan 0.000 0.458 326 L N 0.494 121.696 121.223 -0.035 0.000 2.027 326 L HA -0.155 4.184 4.340 -0.000 0.000 0.206 326 L C 2.399 179.339 176.870 0.117 0.000 1.074 326 L CA 0.844 55.663 54.840 -0.034 0.000 0.745 326 L CB -0.302 41.683 42.059 -0.123 0.000 0.898 326 L HN 0.156 nan 8.230 nan 0.000 0.433 327 L N -0.391 120.922 121.223 0.150 0.000 2.456 327 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 327 L C 2.299 179.249 176.870 0.133 0.000 1.148 327 L CA 0.225 55.188 54.840 0.205 0.000 0.825 327 L CB -0.399 41.716 42.059 0.092 0.000 0.937 327 L HN 0.251 nan 8.230 nan 0.000 0.450 328 E N 0.396 120.663 120.200 0.112 0.000 2.233 328 E HA -0.222 4.127 4.350 -0.000 0.000 0.199 328 E C 0.126 176.818 176.600 0.155 0.000 1.004 328 E CA 1.418 57.904 56.400 0.143 0.000 0.819 328 E CB 0.022 29.836 29.700 0.191 0.000 0.738 328 E HN 0.476 nan 8.360 nan 0.000 0.478 329 H N -0.876 118.171 119.070 -0.039 0.000 2.597 329 H HA 0.302 4.858 4.556 -0.000 0.000 0.225 329 H C -0.891 174.356 175.328 -0.134 0.000 1.422 329 H CA -0.457 55.551 56.048 -0.068 0.000 1.335 329 H CB -0.003 29.706 29.762 -0.088 0.000 1.783 329 H HN 0.035 nan 8.280 nan 0.000 0.513 330 H N 0.000 119.084 119.070 0.024 0.000 2.539 330 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 330 H CA 0.000 56.055 56.048 0.012 0.000 1.023 330 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496