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 2e0c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLYKEPEDGE KIKFDKGKWI VPNKPVILYI EGDGIGPEIT NAAIKVINKA DATA SEQUENCE VERAYGSSRE IKWLEVYAGE KAEKLVNDRF PKETQEMLLK YRVVLKGPLE DATA SEQUENCE XXXXXXXXSV NVAIRLMLDL YANIRPVKYI EGLESPLKHP EKVDMIIFRE DATA SEQUENCE NTDDLYRGIE YPFNSEEAKK IRDFLRKELK VEIEDDTGIG IKVMSKYKTQ DATA SEQUENCE RITRLAIQYA IEHKRKKVTI MHKGNVMKYT EGAFREWAYE VALKEYRDFI DATA SEQUENCE VTEEEINQGK PDQGKIILND RIADNMFQQI IIRPEEYDII LAPNVNGDYI DATA SEQUENCE SDAAGALIGN IGMLGGANIG DEGGMFEAIH GTAPKYAGKN VANPTGIIKA DATA SEQUENCE GELMLRWMGW NEAADLIEKA INMAIRDKKV TQDIARFMGV KALGTKEYAD DATA SEQUENCE ELIKIMDTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 L N 1.302 122.372 121.223 -0.255 0.000 2.179 2 L HA 0.291 4.478 4.340 -0.255 0.000 0.208 2 L C -0.472 176.019 176.870 -0.631 0.000 1.096 2 L CA 1.819 56.365 54.840 -0.490 0.000 0.779 2 L CB -0.150 41.448 42.059 -0.769 0.000 0.922 2 L HN 0.628 nan 8.230 nan 0.000 0.443 3 Y N -0.954 119.323 120.300 -0.040 0.000 2.485 3 Y HA 0.560 4.957 4.550 -0.255 0.000 0.345 3 Y C -0.116 175.769 175.900 -0.026 0.000 0.998 3 Y CA -1.500 56.560 58.100 -0.067 0.000 1.059 3 Y CB 1.060 39.455 38.460 -0.109 0.000 1.234 3 Y HN -0.253 nan 8.280 nan 0.000 0.461 4 K N 1.960 122.451 120.400 0.151 0.000 2.404 4 K HA 0.305 4.472 4.320 -0.255 0.000 0.257 4 K C -0.801 175.843 176.600 0.074 0.000 1.026 4 K CA -0.441 55.901 56.287 0.091 0.000 0.951 4 K CB 0.715 33.257 32.500 0.070 0.000 1.203 4 K HN 0.525 nan 8.250 nan 0.000 0.446 5 E N 3.971 124.217 120.200 0.076 0.000 2.360 5 E HA 0.064 4.261 4.350 -0.255 0.000 0.269 5 E C -1.913 174.706 176.600 0.032 0.000 1.022 5 E CA -1.745 54.683 56.400 0.047 0.000 0.887 5 E CB 0.237 30.015 29.700 0.130 0.000 0.990 5 E HN 0.339 nan 8.360 nan 0.000 0.426 6 P HA -0.057 nan 4.420 nan 0.000 0.269 6 P C -0.123 177.194 177.300 0.029 0.000 1.252 6 P CA 0.233 63.339 63.100 0.009 0.000 0.780 6 P CB 0.449 32.138 31.700 -0.018 0.000 0.829 7 E N 1.466 121.689 120.200 0.037 0.000 2.516 7 E HA -0.166 4.031 4.350 -0.255 0.000 0.199 7 E C 0.438 177.059 176.600 0.034 0.000 1.069 7 E CA 0.377 56.801 56.400 0.040 0.000 0.876 7 E CB -0.126 29.596 29.700 0.036 0.000 0.843 7 E HN 0.296 nan 8.360 nan 0.000 0.530 8 D N 0.889 121.307 120.400 0.030 0.000 2.367 8 D HA 0.100 4.587 4.640 -0.255 0.000 0.207 8 D C 0.490 176.804 176.300 0.023 0.000 1.034 8 D CA 0.374 54.389 54.000 0.026 0.000 0.861 8 D CB 0.442 41.258 40.800 0.028 0.000 0.943 8 D HN 0.210 nan 8.370 nan 0.000 0.515 9 G N -0.553 108.259 108.800 0.021 0.000 2.552 9 G HA2 0.624 4.431 3.960 -0.255 0.000 0.324 9 G HA3 0.624 4.431 3.960 -0.255 0.000 0.324 9 G C -0.805 174.121 174.900 0.044 0.000 1.217 9 G CA -0.582 44.527 45.100 0.016 0.000 0.989 9 G HN 0.084 nan 8.290 nan 0.000 0.490 10 E N -0.249 119.975 120.200 0.040 0.000 2.317 10 E HA 0.253 4.450 4.350 -0.255 0.000 0.270 10 E C -0.542 176.099 176.600 0.069 0.000 0.885 10 E CA -0.905 55.528 56.400 0.056 0.000 0.760 10 E CB 2.528 32.239 29.700 0.019 0.000 1.227 10 E HN 0.626 nan 8.360 nan 0.000 0.434 11 K N 2.200 122.660 120.400 0.100 0.000 2.355 11 K HA 0.229 4.396 4.320 -0.255 0.000 0.270 11 K C -0.111 176.451 176.600 -0.063 0.000 1.003 11 K CA -0.193 56.149 56.287 0.092 0.000 0.957 11 K CB 0.696 33.181 32.500 -0.025 0.000 0.939 11 K HN 0.422 nan 8.250 nan 0.000 0.482 12 I N 2.063 122.546 120.570 -0.146 0.000 2.575 12 I HA 0.035 4.052 4.170 -0.255 0.000 0.285 12 I C 0.495 176.270 176.117 -0.570 0.000 1.085 12 I CA -0.053 61.033 61.300 -0.357 0.000 1.403 12 I CB 0.708 38.423 38.000 -0.474 0.000 1.409 12 I HN 0.568 nan 8.210 nan 0.000 0.557 13 K N 5.160 125.182 120.400 -0.630 0.000 2.258 13 K HA 0.717 4.884 4.320 -0.255 0.000 0.236 13 K C -1.448 174.586 176.600 -0.943 0.000 1.008 13 K CA -0.622 55.311 56.287 -0.590 0.000 0.869 13 K CB 1.853 34.224 32.500 -0.214 0.000 1.171 13 K HN 0.231 nan 8.250 nan 0.000 0.447 14 F N 0.481 120.399 119.950 -0.054 0.000 2.591 14 F HA 0.173 4.547 4.527 -0.255 0.000 0.309 14 F C 0.521 176.340 175.800 0.031 0.000 1.098 14 F CA -0.905 57.093 58.000 -0.002 0.000 0.937 14 F CB 1.500 40.477 39.000 -0.039 0.000 1.250 14 F HN 0.631 nan 8.300 nan 0.000 0.447 15 D N 0.620 121.154 120.400 0.225 0.000 2.716 15 D HA 0.055 4.542 4.640 -0.255 0.000 0.273 15 D C 0.122 176.513 176.300 0.151 0.000 1.024 15 D CA 0.424 54.513 54.000 0.149 0.000 0.944 15 D CB 0.208 41.071 40.800 0.105 0.000 1.186 15 D HN 0.640 nan 8.370 nan 0.000 0.485 16 K N -1.191 119.319 120.400 0.183 0.000 3.481 16 K HA 0.512 4.679 4.320 -0.255 0.000 0.166 16 K C 0.614 177.344 176.600 0.216 0.000 1.032 16 K CA -0.195 56.191 56.287 0.165 0.000 0.776 16 K CB 0.456 33.026 32.500 0.117 0.000 0.797 16 K HN 0.151 nan 8.250 nan 0.000 0.516 17 G N 0.820 109.793 108.800 0.288 0.000 2.234 17 G HA2 -0.263 3.544 3.960 -0.255 0.000 0.235 17 G HA3 -0.263 3.544 3.960 -0.255 0.000 0.235 17 G C -0.126 175.086 174.900 0.519 0.000 0.997 17 G CA -0.084 45.241 45.100 0.375 0.000 0.623 17 G HN 0.306 nan 8.290 nan 0.000 0.514 18 K N 0.472 121.126 120.400 0.423 0.000 2.234 18 K HA 0.359 4.526 4.320 -0.255 0.000 0.282 18 K C -0.529 176.385 176.600 0.524 0.000 1.039 18 K CA -0.844 55.694 56.287 0.420 0.000 0.928 18 K CB 0.270 32.909 32.500 0.231 0.000 1.039 18 K HN 0.125 nan 8.250 nan 0.000 0.470 19 W N 5.004 126.424 121.300 0.200 0.000 2.356 19 W HA 0.175 4.682 4.660 -0.256 0.000 0.311 19 W C 0.278 176.751 176.519 -0.077 0.000 1.328 19 W CA -0.638 56.728 57.345 0.035 0.000 1.251 19 W CB 0.204 29.741 29.460 0.128 0.000 1.280 19 W HN 0.197 nan 8.180 nan 0.000 0.524 20 I N 5.837 126.378 120.570 -0.048 0.000 2.310 20 I HA 0.125 4.141 4.170 -0.255 0.000 0.287 20 I C -0.222 175.838 176.117 -0.096 0.000 1.073 20 I CA -1.042 60.232 61.300 -0.043 0.000 1.216 20 I CB -0.116 37.842 38.000 -0.070 0.000 1.415 20 I HN -0.066 nan 8.210 nan 0.000 0.480 21 V N 8.854 128.766 119.914 -0.004 0.000 2.383 21 V HA 0.350 4.317 4.120 -0.255 0.000 0.275 21 V C -1.814 174.310 176.094 0.051 0.000 1.036 21 V CA -1.310 60.980 62.300 -0.018 0.000 0.889 21 V CB 1.266 33.070 31.823 -0.032 0.000 0.985 21 V HN 0.545 nan 8.190 nan 0.000 0.459 22 P HA 0.305 nan 4.420 nan 0.000 0.274 22 P C 0.629 178.015 177.300 0.144 0.000 1.256 22 P CA -0.546 62.585 63.100 0.051 0.000 0.795 22 P CB 0.624 32.331 31.700 0.012 0.000 1.038 23 N N 0.211 118.976 118.700 0.108 0.000 2.381 23 N HA -0.080 4.507 4.740 -0.255 0.000 0.182 23 N C 0.095 175.703 175.510 0.164 0.000 1.025 23 N CA 1.150 54.272 53.050 0.120 0.000 0.888 23 N CB 0.004 38.491 38.487 -0.001 0.000 0.965 23 N HN 0.432 nan 8.380 nan 0.000 0.438 24 K N 1.083 121.545 120.400 0.104 0.000 2.877 24 K HA 0.246 4.413 4.320 -0.255 0.000 0.176 24 K C -2.628 173.984 176.600 0.019 0.000 1.075 24 K CA -1.392 54.938 56.287 0.071 0.000 0.939 24 K CB 1.878 34.401 32.500 0.038 0.000 1.237 24 K HN 0.056 nan 8.250 nan 0.000 0.607 25 P HA 0.039 nan 4.420 nan 0.000 0.276 25 P C -0.024 177.170 177.300 -0.177 0.000 1.230 25 P CA -0.269 62.768 63.100 -0.106 0.000 0.776 25 P CB 1.295 32.873 31.700 -0.204 0.000 0.888 26 V N 5.861 125.689 119.914 -0.144 0.000 2.455 26 V HA 0.219 4.186 4.120 -0.255 0.000 0.273 26 V C 0.791 176.716 176.094 -0.282 0.000 1.045 26 V CA -0.013 62.132 62.300 -0.259 0.000 0.976 26 V CB 0.130 31.719 31.823 -0.390 0.000 0.993 26 V HN 0.418 nan 8.190 nan 0.000 0.475 27 I N 5.786 126.150 120.570 -0.344 0.000 2.498 27 I HA 0.361 4.378 4.170 -0.255 0.000 0.290 27 I C -0.711 175.360 176.117 -0.078 0.000 1.032 27 I CA -0.776 60.364 61.300 -0.266 0.000 1.073 27 I CB 1.992 39.682 38.000 -0.516 0.000 1.251 27 I HN 0.349 nan 8.210 nan 0.000 0.426 28 L N 6.821 128.048 121.223 0.008 0.000 2.439 28 L HA 0.391 4.578 4.340 -0.255 0.000 0.261 28 L C -0.583 176.469 176.870 0.303 0.000 1.153 28 L CA -0.183 54.693 54.840 0.059 0.000 0.808 28 L CB 0.484 42.531 42.059 -0.021 0.000 1.126 28 L HN 0.470 nan 8.230 nan 0.000 0.460 29 Y N -0.114 120.261 120.300 0.124 0.000 2.513 29 Y HA 0.775 5.172 4.550 -0.255 0.000 0.340 29 Y C -1.274 174.669 175.900 0.072 0.000 1.055 29 Y CA -1.374 56.815 58.100 0.149 0.000 1.020 29 Y CB 1.006 39.575 38.460 0.182 0.000 1.301 29 Y HN 0.369 nan 8.280 nan 0.000 0.453 30 I N 4.302 124.986 120.570 0.190 0.000 2.410 30 I HA 0.276 4.293 4.170 -0.255 0.000 0.286 30 I C 0.629 176.870 176.117 0.207 0.000 1.009 30 I CA -0.507 60.859 61.300 0.110 0.000 1.111 30 I CB 2.046 40.111 38.000 0.108 0.000 1.262 30 I HN 0.881 nan 8.210 nan 0.000 0.443 31 E N 4.345 124.675 120.200 0.217 0.000 2.070 31 E HA -0.063 4.134 4.350 -0.255 0.000 0.197 31 E C 1.037 177.725 176.600 0.146 0.000 1.004 31 E CA 1.128 57.658 56.400 0.217 0.000 0.805 31 E CB 0.022 29.840 29.700 0.197 0.000 0.744 31 E HN 0.919 nan 8.360 nan 0.000 0.451 32 G N 0.883 109.757 108.800 0.123 0.000 2.661 32 G HA2 -0.141 3.666 3.960 -0.255 0.000 0.685 32 G HA3 -0.141 3.666 3.960 -0.255 0.000 0.685 32 G C -1.132 173.818 174.900 0.083 0.000 1.298 32 G CA -0.350 44.806 45.100 0.094 0.000 0.855 32 G HN 0.065 nan 8.290 nan 0.000 0.560 33 D N 0.180 120.621 120.400 0.068 0.000 2.432 33 D HA 0.611 5.098 4.640 -0.255 0.000 0.258 33 D C 1.566 177.903 176.300 0.063 0.000 1.146 33 D CA 1.256 55.291 54.000 0.057 0.000 1.015 33 D CB 0.696 41.521 40.800 0.043 0.000 1.107 33 D HN 1.710 nan 8.370 nan 0.000 0.529 34 G N 0.856 109.686 108.800 0.050 0.000 2.672 34 G HA2 -0.365 3.442 3.960 -0.255 0.000 0.332 34 G HA3 -0.365 3.442 3.960 -0.255 0.000 0.332 34 G C 1.194 176.133 174.900 0.064 0.000 1.213 34 G CA 0.962 46.093 45.100 0.051 0.000 0.980 34 G HN 0.694 nan 8.290 nan 0.000 0.548 35 I N 0.571 121.191 120.570 0.083 0.000 3.291 35 I HA 0.334 4.351 4.170 -0.255 0.000 0.279 35 I C 2.440 178.613 176.117 0.093 0.000 1.294 35 I CA 1.383 62.735 61.300 0.087 0.000 1.428 35 I CB -0.901 37.150 38.000 0.086 0.000 1.070 35 I HN 0.621 nan 8.210 nan 0.000 0.478 36 G N 2.865 111.726 108.800 0.102 0.000 2.681 36 G HA2 -0.246 3.561 3.960 -0.255 0.000 0.220 36 G HA3 -0.246 3.561 3.960 -0.255 0.000 0.220 36 G C -0.393 174.562 174.900 0.091 0.000 1.210 36 G CA 1.545 46.708 45.100 0.104 0.000 0.783 36 G HN 0.375 nan 8.290 nan 0.000 0.609 37 P HA -0.106 nan 4.420 nan 0.000 0.215 37 P C 1.749 179.080 177.300 0.050 0.000 1.163 37 P CA 1.834 64.980 63.100 0.077 0.000 0.894 37 P CB -0.118 31.622 31.700 0.067 0.000 0.791 38 E N -0.531 119.697 120.200 0.047 0.000 2.051 38 E HA -0.154 4.043 4.350 -0.255 0.000 0.192 38 E C 2.129 178.746 176.600 0.028 0.000 0.991 38 E CA 1.331 57.751 56.400 0.033 0.000 0.799 38 E CB -0.729 28.994 29.700 0.038 0.000 0.748 38 E HN 0.381 nan 8.360 nan 0.000 0.449 39 I N -0.701 119.898 120.570 0.048 0.000 2.353 39 I HA -0.107 3.910 4.170 -0.255 0.000 0.248 39 I C 2.088 178.215 176.117 0.018 0.000 1.119 39 I CA 1.157 62.489 61.300 0.054 0.000 1.417 39 I CB -0.502 37.560 38.000 0.103 0.000 1.078 39 I HN -0.127 nan 8.210 nan 0.000 0.421 40 T N 1.578 116.137 114.554 0.008 0.000 2.777 40 T HA -0.062 4.135 4.350 -0.255 0.000 0.266 40 T C 1.797 176.380 174.700 -0.195 0.000 1.040 40 T CA 1.584 63.649 62.100 -0.058 0.000 1.141 40 T CB -0.401 68.476 68.868 0.016 0.000 0.868 40 T HN 0.396 nan 8.240 nan 0.000 0.444 41 N N 1.344 119.953 118.700 -0.152 0.000 2.244 41 N HA 0.017 4.603 4.740 -0.255 0.000 0.183 41 N C 2.107 177.498 175.510 -0.198 0.000 1.016 41 N CA 1.109 54.025 53.050 -0.224 0.000 0.866 41 N CB -0.318 38.102 38.487 -0.112 0.000 0.980 41 N HN 0.407 nan 8.380 nan 0.000 0.430 42 A N 1.190 123.943 122.820 -0.111 0.000 1.898 42 A HA 0.046 4.213 4.320 -0.255 0.000 0.216 42 A C 2.411 179.933 177.584 -0.104 0.000 1.181 42 A CA 1.733 53.724 52.037 -0.076 0.000 0.620 42 A CB -0.739 18.256 19.000 -0.008 0.000 0.819 42 A HN 0.293 nan 8.150 nan 0.000 0.442 43 A N 0.119 122.872 122.820 -0.112 0.000 1.883 43 A HA -0.130 4.037 4.320 -0.255 0.000 0.217 43 A C 2.120 179.585 177.584 -0.200 0.000 1.186 43 A CA 1.617 53.589 52.037 -0.108 0.000 0.624 43 A CB -0.681 18.269 19.000 -0.084 0.000 0.822 43 A HN 0.503 nan 8.150 nan 0.000 0.444 44 I N -0.644 119.674 120.570 -0.421 0.000 2.208 44 I HA -0.286 3.731 4.170 -0.255 0.000 0.245 44 I C 2.582 178.496 176.117 -0.339 0.000 1.097 44 I CA 1.943 62.822 61.300 -0.701 0.000 1.363 44 I CB -0.259 37.018 38.000 -1.205 0.000 1.051 44 I HN 0.392 nan 8.210 nan 0.000 0.413 45 K N 0.841 121.097 120.400 -0.239 0.000 2.057 45 K HA -0.139 4.028 4.320 -0.255 0.000 0.206 45 K C 2.086 178.651 176.600 -0.058 0.000 1.050 45 K CA 1.295 57.509 56.287 -0.122 0.000 0.935 45 K CB 0.089 32.526 32.500 -0.105 0.000 0.715 45 K HN 0.103 nan 8.250 nan 0.000 0.439 46 V N 1.593 121.470 119.914 -0.063 0.000 2.358 46 V HA -0.248 3.719 4.120 -0.255 0.000 0.246 46 V C 2.251 178.357 176.094 0.021 0.000 1.047 46 V CA 1.658 63.937 62.300 -0.034 0.000 1.035 46 V CB -0.332 31.462 31.823 -0.047 0.000 0.658 46 V HN 0.314 nan 8.190 nan 0.000 0.452 47 I N 0.518 121.123 120.570 0.058 0.000 2.226 47 I HA -0.215 3.802 4.170 -0.255 0.000 0.245 47 I C 2.350 178.595 176.117 0.213 0.000 1.100 47 I CA 1.392 62.792 61.300 0.168 0.000 1.374 47 I CB -0.523 37.654 38.000 0.295 0.000 1.057 47 I HN 0.341 nan 8.210 nan 0.000 0.413 48 N N 0.750 119.573 118.700 0.205 0.000 2.223 48 N HA -0.177 4.410 4.740 -0.255 0.000 0.185 48 N C 1.832 177.417 175.510 0.125 0.000 1.016 48 N CA 0.992 54.170 53.050 0.214 0.000 0.863 48 N CB -0.241 38.357 38.487 0.184 0.000 0.983 48 N HN 0.216 nan 8.380 nan 0.000 0.429 49 K N 1.232 121.674 120.400 0.070 0.000 2.062 49 K HA 0.118 4.285 4.320 -0.255 0.000 0.205 49 K C 1.729 178.340 176.600 0.020 0.000 1.051 49 K CA 0.784 57.088 56.287 0.029 0.000 0.941 49 K CB -0.250 32.249 32.500 -0.001 0.000 0.719 49 K HN 0.092 nan 8.250 nan 0.000 0.440 50 A N 0.590 123.431 122.820 0.035 0.000 1.930 50 A HA -0.096 4.071 4.320 -0.255 0.000 0.217 50 A C 2.393 179.974 177.584 -0.006 0.000 1.175 50 A CA 1.552 53.595 52.037 0.009 0.000 0.627 50 A CB -0.551 18.474 19.000 0.043 0.000 0.815 50 A HN 0.101 nan 8.150 nan 0.000 0.443 51 V N 0.138 120.115 119.914 0.105 0.000 2.358 51 V HA -0.226 3.741 4.120 -0.255 0.000 0.246 51 V C 2.577 178.703 176.094 0.054 0.000 1.047 51 V CA 2.176 64.575 62.300 0.163 0.000 1.035 51 V CB -0.580 31.437 31.823 0.325 0.000 0.658 51 V HN 0.735 nan 8.190 nan 0.000 0.452 52 E N 0.009 120.235 120.200 0.045 0.000 2.107 52 E HA -0.217 3.980 4.350 -0.255 0.000 0.191 52 E C 2.474 179.048 176.600 -0.045 0.000 0.982 52 E CA 0.772 57.180 56.400 0.015 0.000 0.809 52 E CB -0.028 29.689 29.700 0.028 0.000 0.756 52 E HN 0.270 nan 8.360 nan 0.000 0.459 53 R N 0.238 120.696 120.500 -0.069 0.000 2.075 53 R HA -0.035 4.152 4.340 -0.255 0.000 0.232 53 R C 2.064 178.257 176.300 -0.178 0.000 1.126 53 R CA 1.307 57.348 56.100 -0.098 0.000 0.963 53 R CB -0.602 29.648 30.300 -0.085 0.000 0.858 53 R HN 0.234 nan 8.270 nan 0.000 0.435 54 A N -0.934 121.694 122.820 -0.320 0.000 1.930 54 A HA -0.072 4.095 4.320 -0.255 0.000 0.215 54 A C 0.988 178.175 177.584 -0.662 0.000 1.176 54 A CA 0.945 52.622 52.037 -0.601 0.000 0.632 54 A CB -0.142 18.258 19.000 -0.999 0.000 0.819 54 A HN 0.360 nan 8.150 nan 0.000 0.445 55 Y N -1.158 119.061 120.300 -0.136 0.000 2.527 55 Y HA 0.434 4.830 4.550 -0.255 0.000 0.247 55 Y C 1.643 177.465 175.900 -0.129 0.000 1.138 55 Y CA -0.472 57.521 58.100 -0.177 0.000 1.228 55 Y CB -0.381 37.886 38.460 -0.321 0.000 1.252 55 Y HN 0.474 nan 8.280 nan 0.000 0.531 56 G N 1.367 110.168 108.800 0.003 0.000 2.574 56 G HA2 -0.372 3.435 3.960 -0.255 0.000 0.286 56 G HA3 -0.372 3.435 3.960 -0.255 0.000 0.286 56 G C 1.187 176.097 174.900 0.016 0.000 1.212 56 G CA 0.763 45.864 45.100 0.002 0.000 0.979 56 G HN 0.637 nan 8.290 nan 0.000 0.557 57 S N -0.214 115.490 115.700 0.008 0.000 2.575 57 S HA 0.306 4.623 4.470 -0.255 0.000 0.215 57 S C 2.174 176.770 174.600 -0.007 0.000 0.966 57 S CA 1.218 59.423 58.200 0.008 0.000 0.911 57 S CB 0.222 63.427 63.200 0.009 0.000 0.780 57 S HN 1.999 nan 8.310 nan 0.000 0.514 58 S N 1.136 116.822 115.700 -0.022 0.000 2.474 58 S HA 0.139 4.456 4.470 -0.255 0.000 0.235 58 S C 0.694 175.230 174.600 -0.107 0.000 0.997 58 S CA -0.211 57.955 58.200 -0.057 0.000 0.949 58 S CB -0.204 62.955 63.200 -0.068 0.000 0.766 58 S HN 0.550 nan 8.310 nan 0.000 0.517 59 R N 0.204 120.632 120.500 -0.120 0.000 2.673 59 R HA 0.639 4.826 4.340 -0.255 0.000 0.281 59 R C -1.370 174.921 176.300 -0.014 0.000 0.991 59 R CA -0.464 55.524 56.100 -0.187 0.000 0.896 59 R CB 1.867 31.745 30.300 -0.704 0.000 1.201 59 R HN 0.337 nan 8.270 nan 0.000 0.457 60 E N 3.414 123.677 120.200 0.105 0.000 2.406 60 E HA 0.178 4.375 4.350 -0.255 0.000 0.297 60 E C -1.171 175.511 176.600 0.136 0.000 0.917 60 E CA -0.473 56.012 56.400 0.143 0.000 0.795 60 E CB 1.532 31.285 29.700 0.089 0.000 1.285 60 E HN 0.494 nan 8.360 nan 0.000 0.400 61 I N 4.140 124.761 120.570 0.086 0.000 2.471 61 I HA 0.092 4.109 4.170 -0.255 0.000 0.286 61 I C 0.292 176.244 176.117 -0.274 0.000 1.079 61 I CA -0.084 61.078 61.300 -0.231 0.000 1.398 61 I CB 0.465 38.089 38.000 -0.626 0.000 1.403 61 I HN 0.130 nan 8.210 nan 0.000 0.530 62 K N 7.023 127.273 120.400 -0.249 0.000 2.244 62 K HA 0.179 4.346 4.320 -0.255 0.000 0.263 62 K C -1.043 175.463 176.600 -0.156 0.000 1.103 62 K CA -0.321 55.895 56.287 -0.118 0.000 0.966 62 K CB 0.149 32.604 32.500 -0.074 0.000 1.429 62 K HN 0.357 nan 8.250 nan 0.000 0.434 63 W N 3.173 124.484 121.300 0.020 0.000 2.190 63 W HA 0.154 4.660 4.660 -0.255 0.000 0.330 63 W C 0.606 177.160 176.519 0.058 0.000 1.299 63 W CA -0.487 56.903 57.345 0.074 0.000 1.215 63 W CB 0.511 30.049 29.460 0.129 0.000 1.147 63 W HN 0.161 nan 8.180 nan 0.000 0.563 64 L N 4.391 125.756 121.223 0.236 0.000 2.406 64 L HA 0.324 4.511 4.340 -0.255 0.000 0.270 64 L C -0.317 176.410 176.870 -0.239 0.000 0.982 64 L CA -0.659 54.157 54.840 -0.040 0.000 0.843 64 L CB 1.142 43.039 42.059 -0.270 0.000 1.225 64 L HN 0.602 nan 8.230 nan 0.000 0.412 65 E N 4.261 124.195 120.200 -0.443 0.000 2.338 65 E HA 0.462 4.659 4.350 -0.255 0.000 0.272 65 E C -1.049 175.076 176.600 -0.791 0.000 1.029 65 E CA -0.446 55.360 56.400 -0.991 0.000 0.872 65 E CB 1.350 30.526 29.700 -0.874 0.000 1.015 65 E HN 0.506 nan 8.360 nan 0.000 0.417 66 V N 1.812 121.276 119.914 -0.749 0.000 2.960 66 V HA 0.510 4.477 4.120 -0.255 0.000 0.315 66 V C -1.029 174.866 176.094 -0.333 0.000 1.087 66 V CA -1.025 60.768 62.300 -0.845 0.000 0.982 66 V CB 1.022 32.431 31.823 -0.690 0.000 1.039 66 V HN 0.622 nan 8.190 nan 0.000 0.437 67 Y N 1.444 121.827 120.300 0.138 0.000 2.361 67 Y HA 0.864 5.260 4.550 -0.255 0.000 0.332 67 Y C 0.505 176.501 175.900 0.160 0.000 1.101 67 Y CA -0.272 57.913 58.100 0.143 0.000 1.137 67 Y CB 2.007 40.570 38.460 0.171 0.000 1.207 67 Y HN 1.127 nan 8.280 nan 0.000 0.463 68 A N 1.696 124.703 122.820 0.313 0.000 2.604 68 A HA 0.761 4.928 4.320 -0.255 0.000 0.295 68 A C -0.049 177.638 177.584 0.171 0.000 1.067 68 A CA -0.139 52.062 52.037 0.274 0.000 0.683 68 A CB 0.997 20.163 19.000 0.278 0.000 1.281 68 A HN 1.413 nan 8.150 nan 0.000 0.407 69 G N 0.656 109.535 108.800 0.132 0.000 2.542 69 G HA2 -0.176 3.631 3.960 -0.255 0.000 0.235 69 G HA3 -0.176 3.631 3.960 -0.255 0.000 0.235 69 G C 0.601 175.539 174.900 0.064 0.000 1.286 69 G CA 0.658 45.803 45.100 0.075 0.000 0.904 69 G HN 1.002 nan 8.290 nan 0.000 0.577 70 E N 0.175 120.400 120.200 0.043 0.000 2.085 70 E HA -0.199 3.998 4.350 -0.255 0.000 0.194 70 E C 2.439 179.047 176.600 0.013 0.000 0.994 70 E CA 1.499 57.914 56.400 0.025 0.000 0.801 70 E CB -0.121 29.590 29.700 0.018 0.000 0.743 70 E HN 0.495 nan 8.360 nan 0.000 0.453 71 K N 0.631 121.040 120.400 0.015 0.000 2.063 71 K HA -0.176 3.991 4.320 -0.255 0.000 0.208 71 K C 2.106 178.667 176.600 -0.064 0.000 1.048 71 K CA 1.274 57.540 56.287 -0.036 0.000 0.928 71 K CB -0.098 32.387 32.500 -0.024 0.000 0.713 71 K HN 0.094 nan 8.250 nan 0.000 0.442 72 A N 1.077 123.915 122.820 0.029 0.000 1.930 72 A HA -0.158 4.009 4.320 -0.255 0.000 0.217 72 A C 1.803 179.407 177.584 0.034 0.000 1.175 72 A CA 1.522 53.600 52.037 0.068 0.000 0.627 72 A CB -0.388 18.719 19.000 0.179 0.000 0.815 72 A HN 0.445 nan 8.150 nan 0.000 0.443 73 E N -0.120 120.100 120.200 0.033 0.000 2.110 73 E HA -0.186 4.011 4.350 -0.255 0.000 0.193 73 E C 1.958 178.556 176.600 -0.003 0.000 0.988 73 E CA 1.407 57.819 56.400 0.021 0.000 0.804 73 E CB -0.121 29.593 29.700 0.022 0.000 0.745 73 E HN 0.609 nan 8.360 nan 0.000 0.458 74 K N 0.244 120.631 120.400 -0.021 0.000 2.167 74 K HA 0.002 4.169 4.320 -0.255 0.000 0.203 74 K C 2.098 178.665 176.600 -0.054 0.000 1.052 74 K CA 0.528 56.794 56.287 -0.035 0.000 0.956 74 K CB 0.154 32.630 32.500 -0.040 0.000 0.735 74 K HN 0.069 nan 8.250 nan 0.000 0.451 75 L N 0.278 121.451 121.223 -0.084 0.000 2.102 75 L HA -0.054 4.133 4.340 -0.255 0.000 0.202 75 L C 1.680 178.515 176.870 -0.059 0.000 1.076 75 L CA 0.861 55.636 54.840 -0.108 0.000 0.761 75 L CB 0.226 42.148 42.059 -0.228 0.000 0.921 75 L HN 0.065 nan 8.230 nan 0.000 0.444 76 V N -5.049 114.847 119.914 -0.030 0.000 3.199 76 V HA 0.329 4.296 4.120 -0.255 0.000 0.331 76 V C 0.438 176.536 176.094 0.005 0.000 1.446 76 V CA -0.182 62.113 62.300 -0.008 0.000 1.120 76 V CB -0.120 31.708 31.823 0.008 0.000 1.051 76 V HN 0.556 nan 8.190 nan 0.000 0.495 77 N N 1.543 120.246 118.700 0.005 0.000 2.721 77 N HA -0.219 4.368 4.740 -0.255 0.000 0.249 77 N C -0.648 174.878 175.510 0.027 0.000 1.072 77 N CA 1.416 54.474 53.050 0.012 0.000 0.710 77 N CB -1.189 37.302 38.487 0.006 0.000 0.993 77 N HN 0.939 nan 8.380 nan 0.000 0.547 78 D N -0.834 119.593 120.400 0.045 0.000 2.764 78 D HA 0.207 4.694 4.640 -0.255 0.000 0.227 78 D C 1.004 177.368 176.300 0.106 0.000 1.347 78 D CA -0.552 53.489 54.000 0.068 0.000 0.953 78 D CB 0.771 41.608 40.800 0.061 0.000 1.476 78 D HN 0.230 nan 8.370 nan 0.000 0.585 79 R N 2.953 123.524 120.500 0.119 0.000 2.285 79 R HA -0.015 4.172 4.340 -0.255 0.000 0.213 79 R C -0.105 176.361 176.300 0.277 0.000 1.068 79 R CA 0.466 56.654 56.100 0.148 0.000 1.004 79 R CB -0.391 29.966 30.300 0.095 0.000 0.873 79 R HN 0.323 nan 8.270 nan 0.000 0.467 80 F N 2.983 122.965 119.950 0.052 0.000 2.766 80 F HA 0.443 4.817 4.527 -0.254 0.000 0.355 80 F C -2.592 173.246 175.800 0.063 0.000 1.434 80 F CA -3.732 54.303 58.000 0.057 0.000 1.139 80 F CB 1.063 40.085 39.000 0.037 0.000 1.816 80 F HN -0.127 nan 8.300 nan 0.000 0.600 81 P HA -0.037 nan 4.420 nan 0.000 0.266 81 P C 0.536 177.743 177.300 -0.153 0.000 1.193 81 P CA 0.059 63.144 63.100 -0.025 0.000 0.770 81 P CB 1.016 32.749 31.700 0.055 0.000 0.836 82 K N 2.512 122.851 120.400 -0.101 0.000 2.074 82 K HA -0.181 3.986 4.320 -0.255 0.000 0.209 82 K C 1.815 178.361 176.600 -0.090 0.000 1.048 82 K CA 1.720 57.940 56.287 -0.113 0.000 0.926 82 K CB -0.368 32.096 32.500 -0.059 0.000 0.713 82 K HN 0.567 nan 8.250 nan 0.000 0.444 83 E N 0.111 120.296 120.200 -0.024 0.000 2.106 83 E HA -0.106 4.091 4.350 -0.255 0.000 0.192 83 E C 1.889 178.575 176.600 0.143 0.000 0.984 83 E CA 1.252 57.692 56.400 0.067 0.000 0.806 83 E CB 0.000 29.732 29.700 0.052 0.000 0.750 83 E HN 0.286 nan 8.360 nan 0.000 0.458 84 T N 1.269 115.888 114.554 0.108 0.000 2.708 84 T HA -0.196 4.001 4.350 -0.255 0.000 0.266 84 T C 1.820 176.406 174.700 -0.190 0.000 1.037 84 T CA 1.275 63.361 62.100 -0.022 0.000 1.146 84 T CB -0.173 68.662 68.868 -0.054 0.000 0.865 84 T HN 0.226 nan 8.240 nan 0.000 0.435 85 Q N 0.733 120.312 119.800 -0.368 0.000 2.096 85 Q HA -0.155 4.032 4.340 -0.255 0.000 0.204 85 Q C 2.388 178.308 176.000 -0.134 0.000 0.982 85 Q CA 1.417 57.012 55.803 -0.346 0.000 0.850 85 Q CB -0.230 28.267 28.738 -0.402 0.000 0.901 85 Q HN 0.651 nan 8.270 nan 0.000 0.422 86 E N 0.185 120.332 120.200 -0.089 0.000 2.077 86 E HA -0.168 4.029 4.350 -0.255 0.000 0.193 86 E C 2.012 178.601 176.600 -0.018 0.000 0.989 86 E CA 0.960 57.336 56.400 -0.041 0.000 0.800 86 E CB -0.038 29.654 29.700 -0.014 0.000 0.746 86 E HN 0.324 nan 8.360 nan 0.000 0.452 87 M N 0.330 119.934 119.600 0.006 0.000 2.229 87 M HA -0.090 4.237 4.480 -0.255 0.000 0.264 87 M C 2.331 178.680 176.300 0.081 0.000 1.063 87 M CA 1.168 56.510 55.300 0.069 0.000 1.114 87 M CB -0.695 31.878 32.600 -0.045 0.000 1.387 87 M HN 0.158 nan 8.290 nan 0.000 0.420 88 L N -0.302 120.928 121.223 0.012 0.000 2.027 88 L HA -0.184 4.003 4.340 -0.255 0.000 0.206 88 L C 2.335 179.214 176.870 0.014 0.000 1.074 88 L CA 0.970 55.830 54.840 0.033 0.000 0.745 88 L CB -0.546 41.540 42.059 0.046 0.000 0.898 88 L HN 0.233 nan 8.230 nan 0.000 0.433 89 L N -0.428 120.784 121.223 -0.017 0.000 2.275 89 L HA -0.190 3.997 4.340 -0.255 0.000 0.215 89 L C 2.535 179.362 176.870 -0.072 0.000 1.119 89 L CA 0.982 55.797 54.840 -0.040 0.000 0.790 89 L CB -0.355 41.678 42.059 -0.043 0.000 0.919 89 L HN 0.274 nan 8.230 nan 0.000 0.443 90 K N -0.259 120.079 120.400 -0.103 0.000 2.044 90 K HA -0.103 4.064 4.320 -0.255 0.000 0.204 90 K C 1.893 178.290 176.600 -0.338 0.000 1.045 90 K CA 1.118 57.248 56.287 -0.262 0.000 0.951 90 K CB -0.037 32.226 32.500 -0.395 0.000 0.738 90 K HN 0.119 nan 8.250 nan 0.000 0.443 91 Y N 0.339 120.617 120.300 -0.036 0.000 2.503 91 Y HA 0.201 4.598 4.550 -0.255 0.000 0.278 91 Y C 0.542 176.428 175.900 -0.023 0.000 1.111 91 Y CA 0.208 58.284 58.100 -0.039 0.000 1.270 91 Y CB 0.427 38.851 38.460 -0.060 0.000 1.063 91 Y HN 0.031 nan 8.280 nan 0.000 0.548 92 R N -0.735 119.824 120.500 0.098 0.000 4.018 92 R HA -0.180 4.006 4.340 -0.255 0.000 0.353 92 R C -0.919 175.402 176.300 0.035 0.000 1.214 92 R CA 0.815 56.934 56.100 0.032 0.000 1.059 92 R CB -2.600 27.685 30.300 -0.026 0.000 1.512 92 R HN 0.085 nan 8.270 nan 0.000 0.566 93 V N 0.966 120.929 119.914 0.082 0.000 2.482 93 V HA 0.521 4.488 4.120 -0.255 0.000 0.295 93 V C -0.107 176.087 176.094 0.168 0.000 1.026 93 V CA -0.736 61.646 62.300 0.136 0.000 0.856 93 V CB 2.216 34.089 31.823 0.083 0.000 1.001 93 V HN -0.009 nan 8.190 nan 0.000 0.424 94 V N 5.517 125.574 119.914 0.240 0.000 2.841 94 V HA 0.524 4.491 4.120 -0.255 0.000 0.310 94 V C -0.849 175.449 176.094 0.339 0.000 1.090 94 V CA -0.735 61.708 62.300 0.238 0.000 0.930 94 V CB 2.304 34.221 31.823 0.155 0.000 1.014 94 V HN 0.680 nan 8.190 nan 0.000 0.425 95 L N 5.385 126.820 121.223 0.353 0.000 2.262 95 L HA 0.650 4.837 4.340 -0.255 0.000 0.288 95 L C -0.171 176.860 176.870 0.268 0.000 1.035 95 L CA -0.067 54.981 54.840 0.346 0.000 0.820 95 L CB 0.710 42.996 42.059 0.379 0.000 1.204 95 L HN 0.796 nan 8.230 nan 0.000 0.424 96 K N 3.684 124.198 120.400 0.190 0.000 2.345 96 K HA 0.846 5.013 4.320 -0.255 0.000 0.255 96 K C 0.098 176.751 176.600 0.089 0.000 0.934 96 K CA -0.705 55.665 56.287 0.138 0.000 0.801 96 K CB 1.547 34.105 32.500 0.097 0.000 1.137 96 K HN 0.566 nan 8.250 nan 0.000 0.424 97 G N 2.352 111.210 108.800 0.097 0.000 2.683 97 G HA2 0.240 4.047 3.960 -0.255 0.000 0.260 97 G HA3 0.240 4.047 3.960 -0.255 0.000 0.260 97 G C -2.182 172.742 174.900 0.039 0.000 1.238 97 G CA -1.336 43.805 45.100 0.068 0.000 0.934 97 G HN 0.576 nan 8.290 nan 0.000 0.534 98 P HA 0.202 nan 4.420 nan 0.000 0.271 98 P C -0.687 176.637 177.300 0.041 0.000 1.216 98 P CA 0.199 63.318 63.100 0.032 0.000 0.771 98 P CB 1.094 32.852 31.700 0.097 0.000 0.864 99 L N 2.288 123.521 121.223 0.017 0.000 2.354 99 L HA 0.376 4.563 4.340 -0.255 0.000 0.269 99 L C 1.089 177.961 176.870 0.003 0.000 1.005 99 L CA -1.107 53.739 54.840 0.010 0.000 0.819 99 L CB 1.866 43.916 42.059 -0.014 0.000 1.311 99 L HN 0.300 nan 8.230 nan 0.000 0.423 110 V N 4.589 124.340 119.914 -0.272 0.000 2.453 110 V HA -0.083 3.884 4.120 -0.255 0.000 0.247 110 V C 2.312 178.174 176.094 -0.386 0.000 1.048 110 V CA 1.948 63.946 62.300 -0.504 0.000 1.049 110 V CB -0.714 30.846 31.823 -0.439 0.000 0.672 110 V HN 0.842 nan 8.190 nan 0.000 0.457 111 N N 0.306 118.872 118.700 -0.223 0.000 2.069 111 N HA -0.156 4.431 4.740 -0.255 0.000 0.191 111 N C 1.879 177.299 175.510 -0.150 0.000 1.031 111 N CA 1.604 54.557 53.050 -0.161 0.000 0.852 111 N CB -0.663 37.753 38.487 -0.119 0.000 1.018 111 N HN 0.412 nan 8.380 nan 0.000 0.423 112 V N 1.379 121.208 119.914 -0.141 0.000 2.427 112 V HA -0.107 3.860 4.120 -0.255 0.000 0.248 112 V C 2.220 178.254 176.094 -0.101 0.000 1.051 112 V CA 1.913 64.148 62.300 -0.107 0.000 1.048 112 V CB -0.744 31.025 31.823 -0.089 0.000 0.666 112 V HN 0.294 nan 8.190 nan 0.000 0.456 113 A N 0.113 122.843 122.820 -0.150 0.000 1.877 113 A HA -0.172 3.995 4.320 -0.255 0.000 0.216 113 A C 2.131 179.695 177.584 -0.034 0.000 1.186 113 A CA 2.242 54.217 52.037 -0.103 0.000 0.620 113 A CB -0.650 18.214 19.000 -0.226 0.000 0.822 113 A HN 0.602 nan 8.150 nan 0.000 0.443 114 I N -1.150 119.364 120.570 -0.094 0.000 2.226 114 I HA -0.270 3.747 4.170 -0.255 0.000 0.245 114 I C 2.796 178.901 176.117 -0.020 0.000 1.100 114 I CA 1.469 62.774 61.300 0.008 0.000 1.374 114 I CB -0.351 37.637 38.000 -0.019 0.000 1.057 114 I HN 0.283 nan 8.210 nan 0.000 0.413 115 R N 0.517 120.980 120.500 -0.061 0.000 2.096 115 R HA -0.126 4.061 4.340 -0.255 0.000 0.235 115 R C 2.307 178.587 176.300 -0.034 0.000 1.127 115 R CA 1.295 57.354 56.100 -0.069 0.000 0.968 115 R CB -0.252 29.999 30.300 -0.082 0.000 0.861 115 R HN 0.345 nan 8.270 nan 0.000 0.440 116 L N 0.504 121.717 121.223 -0.016 0.000 2.072 116 L HA -0.125 4.062 4.340 -0.255 0.000 0.205 116 L C 2.648 179.528 176.870 0.018 0.000 1.079 116 L CA 1.150 55.994 54.840 0.007 0.000 0.752 116 L CB -0.429 41.635 42.059 0.010 0.000 0.906 116 L HN 0.291 nan 8.230 nan 0.000 0.436 117 M N -1.175 118.444 119.600 0.031 0.000 2.296 117 M HA -0.107 4.220 4.480 -0.255 0.000 0.265 117 M C 1.557 177.861 176.300 0.006 0.000 1.064 117 M CA 1.795 57.117 55.300 0.036 0.000 1.109 117 M CB -0.264 32.383 32.600 0.079 0.000 1.396 117 M HN 0.156 nan 8.290 nan 0.000 0.430 118 L N 0.380 121.597 121.223 -0.011 0.000 2.693 118 L HA 0.191 4.378 4.340 -0.255 0.000 0.235 118 L C -0.102 176.735 176.870 -0.054 0.000 1.127 118 L CA -0.218 54.592 54.840 -0.051 0.000 0.914 118 L CB -0.282 41.734 42.059 -0.072 0.000 1.193 118 L HN 0.310 nan 8.230 nan 0.000 0.502 119 D N 1.758 122.151 120.400 -0.013 0.000 2.735 119 D HA -0.216 4.271 4.640 -0.255 0.000 0.235 119 D C -0.069 176.243 176.300 0.021 0.000 1.175 119 D CA 0.560 54.583 54.000 0.039 0.000 0.683 119 D CB -0.810 40.039 40.800 0.080 0.000 1.008 119 D HN 0.233 nan 8.370 nan 0.000 0.416 120 L N 1.985 123.162 121.223 -0.078 0.000 2.423 120 L HA 0.129 4.316 4.340 -0.255 0.000 0.249 120 L C 1.495 178.240 176.870 -0.208 0.000 1.276 120 L CA -0.728 53.978 54.840 -0.224 0.000 1.199 120 L CB -0.640 41.277 42.059 -0.237 0.000 1.407 120 L HN 0.292 nan 8.230 nan 0.000 0.410 121 Y N 0.039 120.299 120.300 -0.066 0.000 2.574 121 Y HA 0.254 4.651 4.550 -0.256 0.000 0.294 121 Y C 0.891 176.762 175.900 -0.048 0.000 1.142 121 Y CA -0.207 57.867 58.100 -0.044 0.000 1.314 121 Y CB -0.294 38.151 38.460 -0.025 0.000 0.991 121 Y HN 0.351 nan 8.280 nan 0.000 0.555 122 A N 1.319 123.884 122.820 -0.424 0.000 2.318 122 A HA 0.452 4.619 4.320 -0.255 0.000 0.317 122 A C -1.172 176.225 177.584 -0.312 0.000 1.159 122 A CA -0.800 51.086 52.037 -0.252 0.000 0.799 122 A CB 0.293 19.125 19.000 -0.281 0.000 1.194 122 A HN 0.425 nan 8.150 nan 0.000 0.479 123 N N 2.492 121.061 118.700 -0.218 0.000 2.422 123 N HA 0.449 5.036 4.740 -0.255 0.000 0.266 123 N C -0.789 174.527 175.510 -0.324 0.000 1.007 123 N CA -0.300 52.598 53.050 -0.253 0.000 0.941 123 N CB 0.438 38.834 38.487 -0.152 0.000 1.115 123 N HN 0.425 nan 8.380 nan 0.000 0.492 124 I N 3.630 123.948 120.570 -0.420 0.000 2.354 124 I HA 0.387 4.404 4.170 -0.255 0.000 0.292 124 I C -0.069 175.876 176.117 -0.288 0.000 0.989 124 I CA -0.618 60.388 61.300 -0.490 0.000 1.188 124 I CB 1.114 38.756 38.000 -0.596 0.000 1.342 124 I HN 0.432 nan 8.210 nan 0.000 0.457 125 R N 6.979 127.349 120.500 -0.217 0.000 2.415 125 R HA 0.374 4.561 4.340 -0.255 0.000 0.292 125 R C -2.685 173.579 176.300 -0.060 0.000 1.295 125 R CA -1.748 54.287 56.100 -0.109 0.000 1.137 125 R CB 1.516 31.772 30.300 -0.072 0.000 1.135 125 R HN 0.327 nan 8.270 nan 0.000 0.560 126 P HA 0.153 nan 4.420 nan 0.000 0.286 126 P C -0.464 176.857 177.300 0.035 0.000 1.269 126 P CA -0.337 62.768 63.100 0.009 0.000 0.787 126 P CB 1.946 33.662 31.700 0.027 0.000 0.920 127 V N 3.997 123.943 119.914 0.054 0.000 2.447 127 V HA 0.496 4.463 4.120 -0.255 0.000 0.292 127 V C -0.834 175.315 176.094 0.091 0.000 1.021 127 V CA -0.603 61.737 62.300 0.068 0.000 0.850 127 V CB 1.171 33.033 31.823 0.065 0.000 1.005 127 V HN 0.522 nan 8.190 nan 0.000 0.426 128 K N 5.335 125.792 120.400 0.095 0.000 2.422 128 K HA 0.449 4.616 4.320 -0.255 0.000 0.251 128 K C -1.079 175.606 176.600 0.142 0.000 0.933 128 K CA -0.884 55.474 56.287 0.119 0.000 0.798 128 K CB 1.975 34.533 32.500 0.098 0.000 1.238 128 K HN 0.789 nan 8.250 nan 0.000 0.428 129 Y N 3.714 124.044 120.300 0.049 0.000 2.811 129 Y HA 0.100 4.496 4.550 -0.255 0.000 0.334 129 Y C -0.700 175.227 175.900 0.045 0.000 1.247 129 Y CA 0.092 58.219 58.100 0.045 0.000 1.526 129 Y CB 0.393 38.879 38.460 0.044 0.000 1.284 129 Y HN 0.413 nan 8.280 nan 0.000 0.586 130 I N 6.647 126.856 120.570 -0.600 0.000 2.390 130 I HA 0.114 4.131 4.170 -0.255 0.000 0.283 130 I C -0.611 174.961 176.117 -0.908 0.000 1.016 130 I CA -0.618 60.353 61.300 -0.548 0.000 1.151 130 I CB 1.388 39.264 38.000 -0.207 0.000 1.293 130 I HN 0.593 nan 8.210 nan 0.000 0.458 131 E N 5.161 124.857 120.200 -0.841 0.000 2.442 131 E HA 0.283 4.480 4.350 -0.255 0.000 0.262 131 E C 1.054 177.535 176.600 -0.199 0.000 1.004 131 E CA 0.439 56.537 56.400 -0.503 0.000 0.928 131 E CB 0.397 29.997 29.700 -0.167 0.000 0.937 131 E HN 0.895 nan 8.360 nan 0.000 0.446 132 G N 2.804 111.577 108.800 -0.046 0.000 2.317 132 G HA2 -0.288 3.519 3.960 -0.255 0.000 0.227 132 G HA3 -0.288 3.519 3.960 -0.255 0.000 0.227 132 G C 0.193 175.104 174.900 0.018 0.000 1.042 132 G CA 0.049 45.152 45.100 0.005 0.000 0.623 132 G HN 0.480 nan 8.290 nan 0.000 0.509 133 L N 1.971 123.185 121.223 -0.014 0.000 2.331 133 L HA 0.368 4.555 4.340 -0.255 0.000 0.278 133 L C 0.758 177.673 176.870 0.075 0.000 1.106 133 L CA -0.498 54.353 54.840 0.019 0.000 0.824 133 L CB 0.848 42.901 42.059 -0.011 0.000 1.142 133 L HN 0.280 nan 8.230 nan 0.000 0.443 134 E N 1.884 122.107 120.200 0.038 0.000 2.392 134 E HA 0.129 4.326 4.350 -0.255 0.000 0.264 134 E C -0.430 176.180 176.600 0.018 0.000 1.024 134 E CA 0.029 56.439 56.400 0.017 0.000 0.903 134 E CB 1.225 30.893 29.700 -0.052 0.000 0.963 134 E HN 0.457 nan 8.360 nan 0.000 0.432 135 S N 2.142 117.855 115.700 0.021 0.000 2.568 135 S HA 0.366 4.683 4.470 -0.255 0.000 0.293 135 S C -1.958 172.625 174.600 -0.029 0.000 1.089 135 S CA -1.589 56.621 58.200 0.016 0.000 0.945 135 S CB 1.321 64.555 63.200 0.056 0.000 1.077 135 S HN 0.321 nan 8.310 nan 0.000 0.485 136 P HA 0.119 nan 4.420 nan 0.000 0.229 136 P C -0.089 177.182 177.300 -0.048 0.000 1.160 136 P CA 0.216 63.290 63.100 -0.044 0.000 0.777 136 P CB -0.013 31.668 31.700 -0.032 0.000 0.814 137 L N 0.397 121.593 121.223 -0.044 0.000 2.350 137 L HA 0.215 4.402 4.340 -0.255 0.000 0.275 137 L C 1.848 178.640 176.870 -0.130 0.000 1.099 137 L CA 0.147 54.946 54.840 -0.068 0.000 0.808 137 L CB 0.495 42.528 42.059 -0.043 0.000 1.149 137 L HN -0.268 nan 8.230 nan 0.000 0.442 138 K N 1.243 121.516 120.400 -0.212 0.000 2.155 138 K HA 0.002 4.169 4.320 -0.255 0.000 0.203 138 K C -0.230 176.013 176.600 -0.595 0.000 1.052 138 K CA 1.018 57.053 56.287 -0.420 0.000 0.948 138 K CB 0.114 32.283 32.500 -0.552 0.000 0.728 138 K HN 0.495 nan 8.250 nan 0.000 0.448 139 H N -0.102 118.916 119.070 -0.086 0.000 2.448 139 H HA 0.152 4.555 4.556 -0.255 0.000 0.237 139 H C -2.097 173.122 175.328 -0.182 0.000 1.391 139 H CA -1.771 54.199 56.048 -0.131 0.000 1.477 139 H CB 1.179 30.882 29.762 -0.098 0.000 1.520 139 H HN 0.119 nan 8.280 nan 0.000 0.502 140 P HA 0.040 nan 4.420 nan 0.000 0.255 140 P C 0.777 177.734 177.300 -0.571 0.000 1.248 140 P CA 0.211 63.146 63.100 -0.275 0.000 0.807 140 P CB 0.895 32.480 31.700 -0.192 0.000 1.150 141 E N 1.536 121.305 120.200 -0.718 0.000 2.136 141 E HA -0.186 4.011 4.350 -0.255 0.000 0.202 141 E C 1.431 177.929 176.600 -0.170 0.000 1.019 141 E CA 1.531 57.545 56.400 -0.643 0.000 0.819 141 E CB -0.626 28.910 29.700 -0.274 0.000 0.739 141 E HN 0.338 nan 8.360 nan 0.000 0.458 142 K N 0.320 120.662 120.400 -0.097 0.000 2.500 142 K HA 0.155 4.322 4.320 -0.255 0.000 0.206 142 K C -0.661 175.958 176.600 0.033 0.000 1.034 142 K CA -0.143 56.141 56.287 -0.006 0.000 1.179 142 K CB 0.762 33.249 32.500 -0.022 0.000 0.884 142 K HN -0.046 nan 8.250 nan 0.000 0.493 143 V N 2.463 122.410 119.914 0.056 0.000 2.439 143 V HA 0.018 3.985 4.120 -0.255 0.000 0.271 143 V C -0.223 175.949 176.094 0.130 0.000 1.040 143 V CA 0.177 62.534 62.300 0.096 0.000 1.002 143 V CB 0.644 32.535 31.823 0.114 0.000 1.000 143 V HN 0.213 nan 8.190 nan 0.000 0.477 144 D N 5.894 126.362 120.400 0.113 0.000 2.445 144 D HA 0.383 4.869 4.640 -0.255 0.000 0.236 144 D C -0.573 175.797 176.300 0.116 0.000 1.315 144 D CA -0.382 53.686 54.000 0.115 0.000 0.924 144 D CB 0.687 41.552 40.800 0.107 0.000 1.447 144 D HN 0.542 nan 8.370 nan 0.000 0.532 145 M N 0.778 120.447 119.600 0.116 0.000 2.704 145 M HA 0.674 5.001 4.480 -0.255 0.000 0.284 145 M C -1.553 174.804 176.300 0.096 0.000 1.275 145 M CA -1.043 54.329 55.300 0.119 0.000 0.811 145 M CB 2.981 35.663 32.600 0.136 0.000 1.741 145 M HN 0.041 nan 8.290 nan 0.000 0.458 146 I N 2.286 122.915 120.570 0.098 0.000 2.586 146 I HA 0.493 4.509 4.170 -0.255 0.000 0.288 146 I C -1.854 174.330 176.117 0.112 0.000 1.147 146 I CA -0.930 60.415 61.300 0.075 0.000 1.047 146 I CB 2.042 40.086 38.000 0.073 0.000 1.244 146 I HN 0.831 nan 8.210 nan 0.000 0.429 147 I N 7.613 128.203 120.570 0.034 0.000 2.342 147 I HA 0.253 4.270 4.170 -0.255 0.000 0.291 147 I C -0.707 175.421 176.117 0.018 0.000 1.010 147 I CA -0.304 61.021 61.300 0.042 0.000 1.308 147 I CB 0.832 38.819 38.000 -0.022 0.000 1.400 147 I HN 0.367 nan 8.210 nan 0.000 0.488 148 F N 6.159 126.077 119.950 -0.055 0.000 2.308 148 F HA 0.389 4.763 4.527 -0.255 0.000 0.370 148 F C 0.553 176.350 175.800 -0.005 0.000 1.100 148 F CA -0.515 57.468 58.000 -0.027 0.000 1.108 148 F CB 0.646 39.646 39.000 -0.001 0.000 1.293 148 F HN 0.373 nan 8.300 nan 0.000 0.478 149 R N 3.611 124.132 120.500 0.035 0.000 2.255 149 R HA 0.145 4.332 4.340 -0.255 0.000 0.326 149 R C -0.178 176.158 176.300 0.060 0.000 0.986 149 R CA -0.506 55.610 56.100 0.026 0.000 0.847 149 R CB 1.060 31.340 30.300 -0.033 0.000 1.111 149 R HN 0.469 nan 8.270 nan 0.000 0.452 150 E N 3.223 123.490 120.200 0.112 0.000 2.366 150 E HA -0.087 4.110 4.350 -0.255 0.000 0.266 150 E C -0.504 176.148 176.600 0.087 0.000 1.015 150 E CA 0.308 56.804 56.400 0.160 0.000 0.906 150 E CB 0.643 30.474 29.700 0.219 0.000 0.979 150 E HN 0.482 nan 8.360 nan 0.000 0.443 151 N N 2.472 121.231 118.700 0.098 0.000 2.338 151 N HA 0.038 4.625 4.740 -0.255 0.000 0.251 151 N C 0.112 175.676 175.510 0.089 0.000 1.199 151 N CA 0.414 53.506 53.050 0.071 0.000 0.879 151 N CB 0.412 38.907 38.487 0.013 0.000 1.159 151 N HN 0.476 nan 8.380 nan 0.000 0.514 152 T N -5.260 109.355 114.554 0.102 0.000 3.046 152 T HA 0.225 4.422 4.350 -0.255 0.000 0.270 152 T C 0.352 175.103 174.700 0.086 0.000 0.920 152 T CA -0.308 61.848 62.100 0.094 0.000 0.874 152 T CB 0.542 69.468 68.868 0.098 0.000 1.214 152 T HN -0.149 nan 8.240 nan 0.000 0.536 153 D N 0.792 121.239 120.400 0.078 0.000 2.567 153 D HA 0.517 5.004 4.640 -0.255 0.000 0.275 153 D C 0.160 176.472 176.300 0.020 0.000 1.195 153 D CA 0.120 54.160 54.000 0.066 0.000 1.087 153 D CB 0.993 41.849 40.800 0.092 0.000 1.165 153 D HN 0.140 nan 8.370 nan 0.000 0.609 154 D N -1.467 118.935 120.400 0.004 0.000 4.160 154 D HA -0.214 4.273 4.640 -0.255 0.000 0.291 154 D C 1.190 177.455 176.300 -0.058 0.000 2.226 154 D CA 0.562 54.518 54.000 -0.074 0.000 1.157 154 D CB -0.580 40.080 40.800 -0.233 0.000 1.020 154 D HN 0.321 nan 8.370 nan 0.000 1.219 155 L N 0.315 121.464 121.223 -0.125 0.000 2.349 155 L HA -0.188 3.999 4.340 -0.255 0.000 0.220 155 L C 1.783 178.730 176.870 0.128 0.000 1.130 155 L CA 0.801 55.627 54.840 -0.024 0.000 0.791 155 L CB -0.399 41.634 42.059 -0.043 0.000 0.918 155 L HN 0.388 nan 8.230 nan 0.000 0.444 156 Y N -0.139 120.144 120.300 -0.028 0.000 2.632 156 Y HA -0.032 4.364 4.550 -0.257 0.000 0.301 156 Y C 2.266 178.152 175.900 -0.024 0.000 1.172 156 Y CA 0.033 58.113 58.100 -0.033 0.000 1.328 156 Y CB -0.810 37.623 38.460 -0.045 0.000 1.016 156 Y HN 0.162 nan 8.280 nan 0.000 0.529 157 R N -0.466 120.112 120.500 0.130 0.000 2.189 157 R HA 0.007 4.194 4.340 -0.255 0.000 0.218 157 R C 1.660 177.982 176.300 0.037 0.000 1.074 157 R CA 0.846 56.989 56.100 0.071 0.000 0.991 157 R CB -0.285 30.047 30.300 0.054 0.000 0.883 157 R HN 0.418 nan 8.270 nan 0.000 0.457 158 G N 1.353 110.174 108.800 0.036 0.000 2.137 158 G HA2 -0.244 3.563 3.960 -0.255 0.000 0.237 158 G HA3 -0.244 3.563 3.960 -0.255 0.000 0.237 158 G C 0.125 174.973 174.900 -0.088 0.000 1.002 158 G CA -0.227 44.862 45.100 -0.018 0.000 0.702 158 G HN 0.260 nan 8.290 nan 0.000 0.515 159 I N 1.833 122.357 120.570 -0.078 0.000 2.260 159 I HA 0.429 4.446 4.170 -0.255 0.000 0.297 159 I C 0.508 176.477 176.117 -0.248 0.000 1.143 159 I CA 0.038 61.245 61.300 -0.156 0.000 1.271 159 I CB 0.104 38.086 38.000 -0.029 0.000 1.461 159 I HN 0.493 nan 8.210 nan 0.000 0.530 160 E N 5.114 124.995 120.200 -0.531 0.000 2.390 160 E HA 0.576 4.773 4.350 -0.255 0.000 0.280 160 E C -1.814 174.332 176.600 -0.757 0.000 0.992 160 E CA -0.964 55.175 56.400 -0.434 0.000 0.790 160 E CB 1.720 31.327 29.700 -0.155 0.000 1.248 160 E HN 0.215 nan 8.360 nan 0.000 0.447 161 Y N -0.112 120.219 120.300 0.053 0.000 2.492 161 Y HA 0.447 4.839 4.550 -0.262 0.000 0.346 161 Y C -2.419 173.518 175.900 0.062 0.000 0.997 161 Y CA -2.381 55.745 58.100 0.043 0.000 1.025 161 Y CB 1.883 40.361 38.460 0.030 0.000 1.263 161 Y HN 0.412 nan 8.280 nan 0.000 0.454 162 P HA 0.007 nan 4.420 nan 0.000 0.269 162 P C 0.725 178.105 177.300 0.134 0.000 1.215 162 P CA -0.124 63.074 63.100 0.163 0.000 0.780 162 P CB 0.670 32.416 31.700 0.076 0.000 0.898 163 F N 1.818 121.811 119.950 0.070 0.000 2.202 163 F HA -0.176 4.360 4.527 0.015 0.000 0.301 163 F C 1.145 176.974 175.800 0.048 0.000 1.082 163 F CA 1.291 59.326 58.000 0.059 0.000 1.313 163 F CB -1.196 37.831 39.000 0.044 0.000 1.024 163 F HN 0.173 nan 8.300 nan 0.000 0.495 164 N N 0.913 118.963 118.700 -1.084 0.000 2.320 164 N HA 0.074 4.661 4.740 -0.255 0.000 0.237 164 N C -0.388 174.910 175.510 -0.352 0.000 1.129 164 N CA 0.208 52.781 53.050 -0.795 0.000 0.854 164 N CB -0.469 37.347 38.487 -1.119 0.000 1.083 164 N HN 0.411 nan 8.380 nan 0.000 0.504 165 S N -0.791 114.786 115.700 -0.204 0.000 2.654 165 S HA 0.331 4.648 4.470 -0.255 0.000 0.283 165 S C 0.768 175.315 174.600 -0.087 0.000 1.180 165 S CA -0.708 57.430 58.200 -0.104 0.000 1.021 165 S CB 1.881 65.068 63.200 -0.021 0.000 1.018 165 S HN 0.164 nan 8.310 nan 0.000 0.532 166 E N 0.789 120.941 120.200 -0.080 0.000 2.150 166 E HA -0.147 4.050 4.350 -0.255 0.000 0.193 166 E C 1.460 177.990 176.600 -0.117 0.000 0.985 166 E CA 1.196 57.547 56.400 -0.081 0.000 0.814 166 E CB -0.147 29.512 29.700 -0.068 0.000 0.752 166 E HN 0.729 nan 8.360 nan 0.000 0.466 167 E N 1.234 121.327 120.200 -0.179 0.000 2.031 167 E HA -0.182 4.015 4.350 -0.255 0.000 0.193 167 E C 2.012 178.436 176.600 -0.293 0.000 0.994 167 E CA 1.346 57.526 56.400 -0.367 0.000 0.800 167 E CB -0.309 28.923 29.700 -0.779 0.000 0.752 167 E HN 0.279 nan 8.360 nan 0.000 0.447 168 A N 1.173 123.904 122.820 -0.148 0.000 1.908 168 A HA -0.293 3.873 4.320 -0.255 0.000 0.218 168 A C 1.922 179.501 177.584 -0.009 0.000 1.181 168 A CA 1.985 54.013 52.037 -0.014 0.000 0.627 168 A CB -0.463 18.576 19.000 0.066 0.000 0.818 168 A HN 0.124 nan 8.150 nan 0.000 0.445 169 K N -0.094 120.289 120.400 -0.028 0.000 2.063 169 K HA -0.168 3.999 4.320 -0.255 0.000 0.208 169 K C 2.042 178.642 176.600 -0.001 0.000 1.048 169 K CA 1.746 58.028 56.287 -0.009 0.000 0.928 169 K CB -0.202 32.284 32.500 -0.023 0.000 0.713 169 K HN 0.479 nan 8.250 nan 0.000 0.442 170 K N 0.674 121.053 120.400 -0.034 0.000 2.097 170 K HA -0.085 4.082 4.320 -0.255 0.000 0.206 170 K C 2.136 178.761 176.600 0.041 0.000 1.049 170 K CA 1.216 57.492 56.287 -0.017 0.000 0.933 170 K CB -0.165 32.289 32.500 -0.076 0.000 0.717 170 K HN 0.130 nan 8.250 nan 0.000 0.442 171 I N 0.862 121.445 120.570 0.021 0.000 2.202 171 I HA -0.258 3.759 4.170 -0.255 0.000 0.242 171 I C 2.503 178.723 176.117 0.171 0.000 1.091 171 I CA 1.211 62.581 61.300 0.116 0.000 1.368 171 I CB -0.264 37.788 38.000 0.086 0.000 1.058 171 I HN 0.125 nan 8.210 nan 0.000 0.410 172 R N 0.732 121.294 120.500 0.103 0.000 2.083 172 R HA -0.182 4.004 4.340 -0.255 0.000 0.237 172 R C 1.953 178.296 176.300 0.071 0.000 1.137 172 R CA 1.799 57.949 56.100 0.083 0.000 0.951 172 R CB -0.415 29.923 30.300 0.063 0.000 0.851 172 R HN 0.368 nan 8.270 nan 0.000 0.434 173 D N 0.109 120.555 120.400 0.076 0.000 2.117 173 D HA -0.179 4.308 4.640 -0.255 0.000 0.197 173 D C 1.558 177.910 176.300 0.086 0.000 0.987 173 D CA 0.996 55.035 54.000 0.065 0.000 0.829 173 D CB -0.292 40.544 40.800 0.061 0.000 0.961 173 D HN 0.116 nan 8.370 nan 0.000 0.460 174 F N 1.377 121.326 119.950 -0.002 0.000 2.102 174 F HA -0.096 4.276 4.527 -0.258 0.000 0.298 174 F C 2.061 177.867 175.800 0.009 0.000 1.105 174 F CA 1.094 59.095 58.000 0.001 0.000 1.239 174 F CB -0.406 38.593 39.000 -0.001 0.000 0.991 174 F HN -0.126 nan 8.300 nan 0.000 0.474 175 L N 0.020 121.131 121.223 -0.188 0.000 2.083 175 L HA -0.191 3.996 4.340 -0.255 0.000 0.209 175 L C 2.681 179.422 176.870 -0.216 0.000 1.083 175 L CA 1.445 56.124 54.840 -0.268 0.000 0.752 175 L CB -0.644 41.400 42.059 -0.026 0.000 0.899 175 L HN 0.096 nan 8.230 nan 0.000 0.433 176 R N -0.044 120.387 120.500 -0.115 0.000 2.062 176 R HA -0.165 4.022 4.340 -0.255 0.000 0.231 176 R C 2.366 178.604 176.300 -0.103 0.000 1.136 176 R CA 1.417 57.469 56.100 -0.079 0.000 0.948 176 R CB -0.223 30.058 30.300 -0.032 0.000 0.845 176 R HN 0.239 nan 8.270 nan 0.000 0.430 177 K N 0.567 120.901 120.400 -0.111 0.000 2.007 177 K HA -0.109 4.058 4.320 -0.255 0.000 0.206 177 K C 1.853 178.365 176.600 -0.147 0.000 1.047 177 K CA 1.178 57.408 56.287 -0.095 0.000 0.937 177 K CB 0.238 32.711 32.500 -0.045 0.000 0.718 177 K HN 0.003 nan 8.250 nan 0.000 0.438 178 E N 0.244 120.276 120.200 -0.280 0.000 2.158 178 E HA -0.073 4.124 4.350 -0.255 0.000 0.191 178 E C 1.548 177.969 176.600 -0.298 0.000 0.982 178 E CA 0.689 56.898 56.400 -0.319 0.000 0.823 178 E CB 0.318 29.689 29.700 -0.547 0.000 0.766 178 E HN 0.273 nan 8.360 nan 0.000 0.468 179 L N -0.143 120.873 121.223 -0.344 0.000 2.858 179 L HA 0.199 4.386 4.340 -0.255 0.000 0.251 179 L C 0.270 177.064 176.870 -0.127 0.000 1.149 179 L CA 0.225 54.938 54.840 -0.213 0.000 0.955 179 L CB -0.092 41.832 42.059 -0.226 0.000 1.289 179 L HN 0.037 nan 8.230 nan 0.000 0.542 180 K N 0.237 120.564 120.400 -0.121 0.000 3.071 180 K HA -0.139 4.028 4.320 -0.255 0.000 0.265 180 K C -0.133 176.436 176.600 -0.052 0.000 1.060 180 K CA 0.122 56.367 56.287 -0.071 0.000 0.767 180 K CB -1.829 30.641 32.500 -0.050 0.000 1.241 180 K HN 0.046 nan 8.250 nan 0.000 0.486 181 V N 1.373 121.250 119.914 -0.062 0.000 2.439 181 V HA 0.116 4.082 4.120 -0.255 0.000 0.282 181 V C 0.664 176.748 176.094 -0.017 0.000 1.039 181 V CA -0.391 61.890 62.300 -0.031 0.000 0.913 181 V CB 1.498 33.306 31.823 -0.026 0.000 0.983 181 V HN 0.149 nan 8.190 nan 0.000 0.460 182 E N 4.885 125.083 120.200 -0.003 0.000 2.167 182 E HA 0.594 4.791 4.350 -0.255 0.000 0.284 182 E C -0.617 175.993 176.600 0.016 0.000 1.016 182 E CA -0.186 56.217 56.400 0.005 0.000 0.817 182 E CB 1.934 31.637 29.700 0.006 0.000 1.080 182 E HN 0.594 nan 8.360 nan 0.000 0.397 183 I N 2.230 122.813 120.570 0.022 0.000 2.586 183 I HA 0.151 4.168 4.170 -0.255 0.000 0.288 183 I C -0.919 175.221 176.117 0.039 0.000 1.147 183 I CA -0.763 60.558 61.300 0.034 0.000 1.047 183 I CB 1.374 39.402 38.000 0.046 0.000 1.244 183 I HN 0.380 nan 8.210 nan 0.000 0.429 184 E N 5.443 125.666 120.200 0.040 0.000 2.428 184 E HA 0.064 4.261 4.350 -0.255 0.000 0.257 184 E C 0.023 176.661 176.600 0.063 0.000 1.197 184 E CA -0.215 56.211 56.400 0.044 0.000 0.974 184 E CB 0.500 30.223 29.700 0.037 0.000 0.976 184 E HN 0.458 nan 8.360 nan 0.000 0.463 185 D N 0.712 121.153 120.400 0.069 0.000 2.277 185 D HA -0.106 4.380 4.640 -0.255 0.000 0.208 185 D C 0.237 176.630 176.300 0.156 0.000 0.962 185 D CA 0.766 54.823 54.000 0.094 0.000 0.865 185 D CB -0.095 40.752 40.800 0.079 0.000 0.939 185 D HN 0.518 nan 8.370 nan 0.000 0.510 186 D N 1.170 121.654 120.400 0.140 0.000 2.663 186 D HA -0.050 4.437 4.640 -0.255 0.000 0.243 186 D C -0.116 176.255 176.300 0.119 0.000 1.218 186 D CA -0.175 53.927 54.000 0.171 0.000 0.846 186 D CB -0.854 39.972 40.800 0.045 0.000 1.014 186 D HN -0.061 nan 8.370 nan 0.000 0.476 187 T N -3.145 111.520 114.554 0.185 0.000 2.797 187 T HA 0.666 4.863 4.350 -0.255 0.000 0.279 187 T C 0.591 175.424 174.700 0.222 0.000 0.991 187 T CA -0.914 61.276 62.100 0.150 0.000 0.979 187 T CB 1.903 70.835 68.868 0.107 0.000 0.943 187 T HN 0.124 nan 8.240 nan 0.000 0.444 188 G N 1.998 110.906 108.800 0.181 0.000 2.444 188 G HA2 0.611 4.418 3.960 -0.255 0.000 0.268 188 G HA3 0.611 4.418 3.960 -0.255 0.000 0.268 188 G C -0.645 174.347 174.900 0.154 0.000 1.203 188 G CA -0.879 44.341 45.100 0.200 0.000 0.835 188 G HN 0.880 nan 8.290 nan 0.000 0.543 189 I N 1.113 121.785 120.570 0.170 0.000 2.499 189 I HA 0.488 4.505 4.170 -0.255 0.000 0.288 189 I C 0.392 176.593 176.117 0.140 0.000 1.048 189 I CA -0.706 60.690 61.300 0.161 0.000 1.062 189 I CB 2.411 40.528 38.000 0.196 0.000 1.238 189 I HN 0.618 nan 8.210 nan 0.000 0.426 190 G N 6.717 115.578 108.800 0.101 0.000 2.482 190 G HA2 0.699 4.506 3.960 -0.255 0.000 0.317 190 G HA3 0.699 4.506 3.960 -0.255 0.000 0.317 190 G C -0.940 174.007 174.900 0.079 0.000 1.241 190 G CA -0.416 44.722 45.100 0.062 0.000 0.967 190 G HN 0.312 nan 8.290 nan 0.000 0.482 191 I N 1.351 121.961 120.570 0.067 0.000 2.330 191 I HA 0.327 4.344 4.170 -0.255 0.000 0.289 191 I C 0.218 176.373 176.117 0.063 0.000 1.001 191 I CA -0.914 60.436 61.300 0.083 0.000 1.193 191 I CB 1.425 39.485 38.000 0.099 0.000 1.345 191 I HN 0.415 nan 8.210 nan 0.000 0.461 192 K N 6.242 126.682 120.400 0.066 0.000 2.248 192 K HA 0.560 4.727 4.320 -0.255 0.000 0.281 192 K C -1.223 175.423 176.600 0.076 0.000 1.054 192 K CA -0.341 55.977 56.287 0.052 0.000 0.903 192 K CB 1.093 33.617 32.500 0.040 0.000 1.077 192 K HN 0.404 nan 8.250 nan 0.000 0.474 193 V N 5.427 125.386 119.914 0.074 0.000 2.555 193 V HA 0.457 4.424 4.120 -0.255 0.000 0.302 193 V C -0.582 175.589 176.094 0.128 0.000 1.038 193 V CA -0.919 61.444 62.300 0.104 0.000 0.887 193 V CB 1.568 33.446 31.823 0.090 0.000 0.991 193 V HN 0.853 nan 8.190 nan 0.000 0.434 194 M N 3.987 123.705 119.600 0.196 0.000 2.106 194 M HA 0.460 4.787 4.480 -0.255 0.000 0.288 194 M C -0.378 176.135 176.300 0.355 0.000 0.941 194 M CA 0.137 55.612 55.300 0.291 0.000 0.934 194 M CB 1.811 34.620 32.600 0.348 0.000 1.551 194 M HN 0.703 nan 8.290 nan 0.000 0.437 195 S N 3.294 119.125 115.700 0.219 0.000 2.499 195 S HA 0.325 4.642 4.470 -0.255 0.000 0.279 195 S C 0.971 175.428 174.600 -0.238 0.000 1.219 195 S CA -0.479 57.739 58.200 0.029 0.000 1.062 195 S CB 1.004 64.224 63.200 0.032 0.000 0.978 195 S HN 0.918 nan 8.310 nan 0.000 0.489 196 K N 3.996 123.899 120.400 -0.828 0.000 2.026 196 K HA -0.180 3.987 4.320 -0.255 0.000 0.208 196 K C 1.723 177.967 176.600 -0.592 0.000 1.048 196 K CA 1.714 57.113 56.287 -1.479 0.000 0.929 196 K CB -0.469 31.016 32.500 -1.691 0.000 0.713 196 K HN 0.861 nan 8.250 nan 0.000 0.439 197 Y N 1.459 121.496 120.300 -0.439 0.000 2.128 197 Y HA -0.246 4.150 4.550 -0.256 0.000 0.284 197 Y C 1.815 177.583 175.900 -0.220 0.000 1.154 197 Y CA 1.959 59.893 58.100 -0.277 0.000 1.149 197 Y CB 0.108 38.441 38.460 -0.210 0.000 0.976 197 Y HN 0.018 nan 8.280 nan 0.000 0.505 198 K N -0.718 119.500 120.400 -0.304 0.000 2.097 198 K HA -0.131 4.036 4.320 -0.255 0.000 0.206 198 K C 1.969 178.435 176.600 -0.225 0.000 1.049 198 K CA 1.803 57.896 56.287 -0.323 0.000 0.933 198 K CB -0.275 32.181 32.500 -0.073 0.000 0.717 198 K HN 0.306 nan 8.250 nan 0.000 0.442 199 T N 1.548 116.018 114.554 -0.139 0.000 2.777 199 T HA -0.141 4.056 4.350 -0.255 0.000 0.266 199 T C 1.815 176.365 174.700 -0.250 0.000 1.040 199 T CA 1.208 63.217 62.100 -0.152 0.000 1.141 199 T CB -0.093 68.716 68.868 -0.099 0.000 0.868 199 T HN 0.299 nan 8.240 nan 0.000 0.444 200 Q N 0.498 120.141 119.800 -0.262 0.000 2.119 200 Q HA -0.003 4.184 4.340 -0.255 0.000 0.201 200 Q C 2.633 178.508 176.000 -0.209 0.000 0.972 200 Q CA 0.985 56.664 55.803 -0.206 0.000 0.847 200 Q CB -0.133 28.500 28.738 -0.176 0.000 0.903 200 Q HN 0.404 nan 8.270 nan 0.000 0.433 201 R N 0.250 120.524 120.500 -0.376 0.000 2.080 201 R HA -0.163 4.024 4.340 -0.255 0.000 0.236 201 R C 2.301 178.561 176.300 -0.066 0.000 1.137 201 R CA 1.412 57.286 56.100 -0.376 0.000 0.943 201 R CB -0.400 29.376 30.300 -0.873 0.000 0.846 201 R HN 0.229 nan 8.270 nan 0.000 0.431 202 I N 0.647 121.218 120.570 0.001 0.000 2.315 202 I HA -0.197 3.820 4.170 -0.255 0.000 0.248 202 I C 1.756 177.942 176.117 0.115 0.000 1.117 202 I CA 1.699 63.137 61.300 0.229 0.000 1.404 202 I CB -0.177 37.989 38.000 0.277 0.000 1.071 202 I HN 0.068 nan 8.210 nan 0.000 0.419 203 T N 0.708 115.243 114.554 -0.031 0.000 2.746 203 T HA -0.167 4.030 4.350 -0.255 0.000 0.267 203 T C 2.046 176.655 174.700 -0.152 0.000 1.039 203 T CA 1.569 63.596 62.100 -0.122 0.000 1.142 203 T CB -0.237 68.524 68.868 -0.179 0.000 0.866 203 T HN 0.363 nan 8.240 nan 0.000 0.444 204 R N 0.237 120.696 120.500 -0.069 0.000 2.073 204 R HA -0.007 4.180 4.340 -0.255 0.000 0.234 204 R C 2.392 178.672 176.300 -0.033 0.000 1.134 204 R CA 1.026 57.099 56.100 -0.045 0.000 0.952 204 R CB -0.619 29.759 30.300 0.131 0.000 0.850 204 R HN 0.217 nan 8.270 nan 0.000 0.433 205 L N 0.689 121.982 121.223 0.118 0.000 2.079 205 L HA -0.145 4.042 4.340 -0.255 0.000 0.210 205 L C 2.259 179.185 176.870 0.092 0.000 1.081 205 L CA 1.900 56.896 54.840 0.260 0.000 0.752 205 L CB -0.493 41.852 42.059 0.476 0.000 0.896 205 L HN 0.160 nan 8.230 nan 0.000 0.433 206 A N -0.575 122.100 122.820 -0.242 0.000 1.898 206 A HA -0.138 4.029 4.320 -0.255 0.000 0.216 206 A C 2.235 179.501 177.584 -0.529 0.000 1.181 206 A CA 1.906 53.399 52.037 -0.906 0.000 0.620 206 A CB -0.753 17.732 19.000 -0.858 0.000 0.819 206 A HN 0.467 nan 8.150 nan 0.000 0.442 207 I N -0.499 119.809 120.570 -0.437 0.000 2.252 207 I HA -0.286 3.731 4.170 -0.255 0.000 0.245 207 I C 2.733 178.637 176.117 -0.356 0.000 1.102 207 I CA 1.329 62.350 61.300 -0.466 0.000 1.385 207 I CB -0.452 37.051 38.000 -0.828 0.000 1.064 207 I HN 0.418 nan 8.210 nan 0.000 0.414 208 Q N -0.217 119.413 119.800 -0.284 0.000 2.124 208 Q HA -0.265 3.922 4.340 -0.255 0.000 0.202 208 Q C 2.155 178.109 176.000 -0.077 0.000 0.977 208 Q CA 1.912 57.647 55.803 -0.114 0.000 0.850 208 Q CB -0.338 28.416 28.738 0.026 0.000 0.901 208 Q HN 0.553 nan 8.270 nan 0.000 0.429 209 Y N 0.791 120.997 120.300 -0.155 0.000 2.242 209 Y HA -0.202 4.196 4.550 -0.254 0.000 0.291 209 Y C 2.233 178.103 175.900 -0.049 0.000 1.137 209 Y CA 1.209 59.242 58.100 -0.110 0.000 1.181 209 Y CB -0.181 38.234 38.460 -0.076 0.000 0.989 209 Y HN 0.092 nan 8.280 nan 0.000 0.527 210 A N 0.391 123.229 122.820 0.031 0.000 1.902 210 A HA -0.160 4.006 4.320 -0.255 0.000 0.217 210 A C 2.230 179.786 177.584 -0.046 0.000 1.181 210 A CA 1.914 53.957 52.037 0.011 0.000 0.623 210 A CB -1.039 17.937 19.000 -0.039 0.000 0.818 210 A HN 0.565 nan 8.150 nan 0.000 0.443 211 I N -0.524 119.999 120.570 -0.079 0.000 2.142 211 I HA -0.260 3.757 4.170 -0.255 0.000 0.240 211 I C 2.492 178.540 176.117 -0.115 0.000 1.078 211 I CA 1.725 62.995 61.300 -0.051 0.000 1.343 211 I CB -0.514 37.433 38.000 -0.087 0.000 1.046 211 I HN 0.408 nan 8.210 nan 0.000 0.405 212 E N -0.239 119.828 120.200 -0.222 0.000 2.150 212 E HA -0.205 3.992 4.350 -0.255 0.000 0.193 212 E C 1.043 177.271 176.600 -0.621 0.000 0.985 212 E CA 1.098 57.260 56.400 -0.396 0.000 0.814 212 E CB -0.041 29.367 29.700 -0.486 0.000 0.752 212 E HN 0.623 nan 8.360 nan 0.000 0.466 213 H N -0.377 118.456 119.070 -0.394 0.000 2.486 213 H HA 0.206 4.609 4.556 -0.255 0.000 0.284 213 H C -0.323 174.912 175.328 -0.154 0.000 1.103 213 H CA -0.233 55.611 56.048 -0.340 0.000 1.089 213 H CB 0.527 29.927 29.762 -0.605 0.000 1.603 213 H HN -0.112 nan 8.280 nan 0.000 0.557 214 K N 0.740 121.107 120.400 -0.054 0.000 3.020 214 K HA -0.197 3.970 4.320 -0.255 0.000 0.266 214 K C -0.335 176.286 176.600 0.035 0.000 1.067 214 K CA 0.300 56.586 56.287 -0.002 0.000 0.780 214 K CB -0.962 31.538 32.500 -0.000 0.000 1.220 214 K HN 0.390 nan 8.250 nan 0.000 0.483 215 R N 1.053 121.583 120.500 0.051 0.000 2.594 215 R HA 0.033 4.220 4.340 -0.255 0.000 0.272 215 R C 1.566 177.899 176.300 0.054 0.000 1.074 215 R CA 0.182 56.330 56.100 0.079 0.000 1.105 215 R CB 0.489 30.866 30.300 0.128 0.000 1.008 215 R HN 0.190 nan 8.270 nan 0.000 0.472 216 K N 0.278 120.711 120.400 0.055 0.000 2.354 216 K HA 0.169 4.336 4.320 -0.255 0.000 0.194 216 K C 0.434 177.058 176.600 0.040 0.000 1.045 216 K CA 0.579 56.892 56.287 0.045 0.000 1.026 216 K CB 0.782 33.307 32.500 0.041 0.000 0.866 216 K HN 0.307 nan 8.250 nan 0.000 0.530 217 K N 0.399 120.824 120.400 0.042 0.000 2.527 217 K HA 0.443 4.610 4.320 -0.255 0.000 0.260 217 K C -1.699 174.912 176.600 0.018 0.000 0.937 217 K CA -0.913 55.395 56.287 0.035 0.000 0.826 217 K CB 2.342 34.875 32.500 0.055 0.000 1.359 217 K HN -0.112 nan 8.250 nan 0.000 0.434 218 V N 2.342 122.250 119.914 -0.011 0.000 2.525 218 V HA 0.379 4.345 4.120 -0.255 0.000 0.299 218 V C -0.868 175.207 176.094 -0.031 0.000 1.034 218 V CA -0.648 61.621 62.300 -0.052 0.000 0.863 218 V CB 1.900 33.644 31.823 -0.132 0.000 0.999 218 V HN 0.837 nan 8.190 nan 0.000 0.423 219 T N 6.089 120.640 114.554 -0.005 0.000 2.770 219 T HA 0.604 4.801 4.350 -0.255 0.000 0.283 219 T C -0.128 174.571 174.700 -0.002 0.000 0.988 219 T CA -0.196 61.914 62.100 0.017 0.000 0.957 219 T CB 1.048 69.960 68.868 0.073 0.000 0.930 219 T HN 0.391 nan 8.240 nan 0.000 0.443 220 I N 3.794 124.386 120.570 0.036 0.000 2.379 220 I HA 0.274 4.291 4.170 -0.255 0.000 0.290 220 I C 0.456 176.671 176.117 0.162 0.000 1.063 220 I CA -0.218 61.161 61.300 0.131 0.000 1.351 220 I CB 0.716 38.807 38.000 0.152 0.000 1.410 220 I HN 0.453 nan 8.210 nan 0.000 0.505 221 M N 8.816 128.447 119.600 0.053 0.000 2.108 221 M HA 0.364 4.691 4.480 -0.255 0.000 0.354 221 M C -0.931 175.352 176.300 -0.028 0.000 1.229 221 M CA 0.098 55.346 55.300 -0.088 0.000 1.081 221 M CB 0.211 32.687 32.600 -0.208 0.000 1.606 221 M HN 0.753 nan 8.290 nan 0.000 0.467 222 H N 2.224 121.260 119.070 -0.057 0.000 3.014 222 H HA 0.496 4.899 4.556 -0.256 0.000 0.337 222 H C -1.739 173.579 175.328 -0.017 0.000 1.320 222 H CA -1.158 54.862 56.048 -0.047 0.000 1.128 222 H CB 0.898 30.673 29.762 0.021 0.000 1.862 222 H HN 0.504 nan 8.280 nan 0.000 0.536 223 K N 1.000 121.444 120.400 0.074 0.000 3.135 223 K HA 0.345 4.512 4.320 -0.255 0.000 0.210 223 K C 1.154 177.838 176.600 0.141 0.000 1.176 223 K CA 0.248 56.563 56.287 0.047 0.000 1.064 223 K CB -0.184 32.334 32.500 0.030 0.000 1.009 223 K HN 0.875 nan 8.250 nan 0.000 0.472 224 G N 0.843 109.891 108.800 0.413 0.000 2.535 224 G HA2 -0.254 3.553 3.960 -0.255 0.000 0.218 224 G HA3 -0.254 3.553 3.960 -0.255 0.000 0.218 224 G C 1.125 176.055 174.900 0.051 0.000 1.122 224 G CA 0.707 45.915 45.100 0.181 0.000 0.769 224 G HN 0.590 nan 8.290 nan 0.000 0.549 225 N N 0.726 119.472 118.700 0.075 0.000 2.409 225 N HA -0.089 4.498 4.740 -0.255 0.000 0.179 225 N C 1.893 177.388 175.510 -0.025 0.000 1.032 225 N CA 1.817 54.877 53.050 0.017 0.000 0.898 225 N CB -0.190 38.313 38.487 0.028 0.000 0.971 225 N HN 0.538 nan 8.380 nan 0.000 0.441 226 V N -3.662 116.237 119.914 -0.025 0.000 3.371 226 V HA 0.394 4.360 4.120 -0.255 0.000 0.246 226 V C 1.143 177.197 176.094 -0.067 0.000 1.303 226 V CA -0.070 62.205 62.300 -0.041 0.000 1.156 226 V CB -0.152 31.662 31.823 -0.015 0.000 0.929 226 V HN -0.017 nan 8.190 nan 0.000 0.459 227 M N 1.516 121.083 119.600 -0.055 0.000 3.428 227 M HA 0.383 4.710 4.480 -0.255 0.000 0.229 227 M C 0.921 177.137 176.300 -0.140 0.000 1.299 227 M CA -0.131 55.129 55.300 -0.067 0.000 1.405 227 M CB 0.643 33.233 32.600 -0.016 0.000 1.119 227 M HN 0.244 nan 8.290 nan 0.000 0.613 228 K N 0.170 120.387 120.400 -0.304 0.000 2.044 228 K HA -0.170 3.997 4.320 -0.255 0.000 0.210 228 K C 0.683 176.960 176.600 -0.539 0.000 1.049 228 K CA 1.767 57.739 56.287 -0.526 0.000 0.927 228 K CB -0.059 31.890 32.500 -0.918 0.000 0.713 228 K HN 0.558 nan 8.250 nan 0.000 0.443 229 Y N 0.366 120.643 120.300 -0.039 0.000 2.457 229 Y HA -0.002 4.394 4.550 -0.256 0.000 0.263 229 Y C 2.213 178.083 175.900 -0.050 0.000 1.164 229 Y CA 0.354 58.419 58.100 -0.059 0.000 1.274 229 Y CB 0.233 38.687 38.460 -0.009 0.000 1.097 229 Y HN 0.220 nan 8.280 nan 0.000 0.523 230 T N -3.331 111.254 114.554 0.051 0.000 3.391 230 T HA 0.049 4.246 4.350 -0.255 0.000 0.233 230 T C 1.425 176.157 174.700 0.053 0.000 0.960 230 T CA 0.203 62.352 62.100 0.082 0.000 1.342 230 T CB -0.260 68.658 68.868 0.084 0.000 1.124 230 T HN 0.095 nan 8.240 nan 0.000 0.396 231 E N 1.296 121.512 120.200 0.027 0.000 2.208 231 E HA 0.096 4.293 4.350 -0.255 0.000 0.193 231 E C 2.313 178.928 176.600 0.025 0.000 0.988 231 E CA 0.675 57.106 56.400 0.052 0.000 0.828 231 E CB -0.355 29.365 29.700 0.033 0.000 0.763 231 E HN 0.668 nan 8.360 nan 0.000 0.478 232 G N 1.187 109.942 108.800 -0.075 0.000 2.421 232 G HA2 -0.187 3.620 3.960 -0.255 0.000 0.217 232 G HA3 -0.187 3.620 3.960 -0.255 0.000 0.217 232 G C 1.653 176.399 174.900 -0.257 0.000 1.143 232 G CA 0.690 45.687 45.100 -0.172 0.000 0.784 232 G HN 0.312 nan 8.290 nan 0.000 0.541 233 A N 0.404 123.022 122.820 -0.336 0.000 1.929 233 A HA 0.138 4.305 4.320 -0.255 0.000 0.216 233 A C 2.100 179.240 177.584 -0.740 0.000 1.176 233 A CA 1.289 52.830 52.037 -0.826 0.000 0.628 233 A CB -0.514 17.792 19.000 -1.156 0.000 0.816 233 A HN 0.360 nan 8.150 nan 0.000 0.444 234 F N 0.633 120.396 119.950 -0.312 0.000 2.095 234 F HA -0.221 4.154 4.527 -0.254 0.000 0.298 234 F C 2.456 178.238 175.800 -0.031 0.000 1.104 234 F CA 2.262 60.274 58.000 0.020 0.000 1.232 234 F CB -0.170 38.861 39.000 0.052 0.000 0.987 234 F HN 0.161 nan 8.300 nan 0.000 0.475 235 R N 0.621 121.161 120.500 0.067 0.000 2.080 235 R HA -0.234 3.953 4.340 -0.255 0.000 0.236 235 R C 2.363 178.663 176.300 0.001 0.000 1.137 235 R CA 2.119 58.199 56.100 -0.034 0.000 0.943 235 R CB -0.778 29.316 30.300 -0.344 0.000 0.846 235 R HN 0.497 nan 8.270 nan 0.000 0.431 236 E N -0.508 119.619 120.200 -0.121 0.000 2.058 236 E HA -0.211 3.986 4.350 -0.255 0.000 0.194 236 E C 1.789 178.407 176.600 0.030 0.000 0.997 236 E CA 1.342 57.689 56.400 -0.087 0.000 0.801 236 E CB -0.160 29.380 29.700 -0.266 0.000 0.746 236 E HN 0.428 nan 8.360 nan 0.000 0.450 237 W N 0.163 121.442 121.300 -0.036 0.000 2.374 237 W HA -0.031 4.475 4.660 -0.256 0.000 0.288 237 W C 2.339 178.776 176.519 -0.137 0.000 1.218 237 W CA 0.900 58.197 57.345 -0.080 0.000 1.245 237 W CB -0.985 28.403 29.460 -0.119 0.000 1.126 237 W HN 0.222 nan 8.180 nan 0.000 0.545 238 A N -0.696 122.109 122.820 -0.025 0.000 1.873 238 A HA -0.188 3.979 4.320 -0.255 0.000 0.215 238 A C 1.821 179.353 177.584 -0.086 0.000 1.186 238 A CA 1.327 53.261 52.037 -0.173 0.000 0.616 238 A CB -1.346 17.452 19.000 -0.338 0.000 0.823 238 A HN 0.281 nan 8.150 nan 0.000 0.442 239 Y N -0.259 120.028 120.300 -0.022 0.000 2.200 239 Y HA -0.184 4.212 4.550 -0.256 0.000 0.290 239 Y C 2.545 178.468 175.900 0.038 0.000 1.137 239 Y CA 1.742 59.846 58.100 0.006 0.000 1.163 239 Y CB -0.069 38.390 38.460 -0.002 0.000 0.988 239 Y HN 0.492 nan 8.280 nan 0.000 0.518 240 E N -0.234 120.098 120.200 0.219 0.000 2.058 240 E HA -0.243 3.954 4.350 -0.255 0.000 0.194 240 E C 2.288 178.973 176.600 0.141 0.000 0.997 240 E CA 1.622 58.126 56.400 0.173 0.000 0.801 240 E CB -0.301 29.518 29.700 0.198 0.000 0.746 240 E HN 0.298 nan 8.360 nan 0.000 0.450 241 V N 0.303 120.289 119.914 0.120 0.000 2.719 241 V HA -0.074 3.893 4.120 -0.255 0.000 0.252 241 V C 2.089 178.296 176.094 0.188 0.000 1.065 241 V CA 1.645 64.016 62.300 0.119 0.000 1.086 241 V CB -0.093 31.776 31.823 0.076 0.000 0.700 241 V HN 0.439 nan 8.190 nan 0.000 0.467 242 A N -0.262 122.646 122.820 0.147 0.000 1.898 242 A HA -0.070 4.097 4.320 -0.255 0.000 0.216 242 A C 1.948 179.673 177.584 0.235 0.000 1.181 242 A CA 1.762 53.906 52.037 0.179 0.000 0.620 242 A CB -0.506 18.511 19.000 0.028 0.000 0.819 242 A HN 0.489 nan 8.150 nan 0.000 0.442 243 L N -0.305 121.028 121.223 0.185 0.000 2.240 243 L HA 0.011 4.197 4.340 -0.255 0.000 0.211 243 L C 2.314 179.262 176.870 0.130 0.000 1.106 243 L CA 1.738 56.675 54.840 0.161 0.000 0.793 243 L CB -0.351 41.795 42.059 0.146 0.000 0.927 243 L HN 0.416 nan 8.230 nan 0.000 0.446 244 K N -0.251 120.221 120.400 0.121 0.000 2.262 244 K HA -0.005 4.162 4.320 -0.255 0.000 0.200 244 K C 1.176 177.798 176.600 0.038 0.000 1.049 244 K CA 0.854 57.186 56.287 0.076 0.000 0.979 244 K CB 0.444 32.985 32.500 0.068 0.000 0.773 244 K HN 0.378 nan 8.250 nan 0.000 0.474 245 E N -1.230 118.994 120.200 0.040 0.000 2.485 245 E HA 0.033 4.229 4.350 -0.255 0.000 0.213 245 E C -0.342 175.984 176.600 -0.457 0.000 0.923 245 E CA 0.051 56.334 56.400 -0.195 0.000 1.054 245 E CB 0.610 30.158 29.700 -0.254 0.000 1.077 245 E HN 0.197 nan 8.360 nan 0.000 0.509 246 Y N -0.177 120.173 120.300 0.084 0.000 2.666 246 Y HA 0.271 4.668 4.550 -0.255 0.000 0.264 246 Y C 1.341 177.385 175.900 0.240 0.000 1.054 246 Y CA -0.698 57.497 58.100 0.157 0.000 1.121 246 Y CB 0.352 38.835 38.460 0.037 0.000 1.190 246 Y HN -0.138 nan 8.280 nan 0.000 0.587 247 R N 2.219 122.872 120.500 0.255 0.000 2.154 247 R HA -0.231 3.956 4.340 -0.255 0.000 0.236 247 R C 0.969 177.362 176.300 0.155 0.000 1.121 247 R CA 2.749 58.956 56.100 0.177 0.000 0.915 247 R CB -0.689 29.674 30.300 0.105 0.000 0.856 247 R HN 0.544 nan 8.270 nan 0.000 0.431 248 D N -1.202 119.257 120.400 0.098 0.000 2.338 248 D HA -0.032 4.455 4.640 -0.255 0.000 0.239 248 D C 0.941 177.127 176.300 -0.189 0.000 1.095 248 D CA 0.452 54.413 54.000 -0.065 0.000 0.888 248 D CB -0.271 40.428 40.800 -0.168 0.000 0.899 248 D HN 0.366 nan 8.370 nan 0.000 0.525 249 F N 0.115 120.113 119.950 0.081 0.000 2.653 249 F HA 0.278 4.652 4.527 -0.255 0.000 0.288 249 F C 0.756 176.596 175.800 0.066 0.000 1.121 249 F CA -0.590 57.460 58.000 0.084 0.000 1.384 249 F CB 0.309 39.396 39.000 0.144 0.000 1.115 249 F HN -0.068 nan 8.300 nan 0.000 0.599 250 I N -2.201 118.519 120.570 0.251 0.000 2.910 250 I HA 0.712 4.729 4.170 -0.255 0.000 0.310 250 I C -0.916 175.269 176.117 0.114 0.000 1.043 250 I CA -1.533 59.858 61.300 0.152 0.000 1.053 250 I CB 1.963 40.038 38.000 0.125 0.000 1.242 250 I HN -0.309 nan 8.210 nan 0.000 0.452 251 V N 2.549 122.519 119.914 0.094 0.000 2.612 251 V HA 0.590 4.557 4.120 -0.255 0.000 0.301 251 V C -0.062 176.094 176.094 0.104 0.000 1.059 251 V CA 0.180 62.532 62.300 0.086 0.000 0.886 251 V CB 1.668 33.529 31.823 0.062 0.000 1.007 251 V HN 1.207 nan 8.190 nan 0.000 0.426 252 T N 1.656 116.289 114.554 0.132 0.000 2.898 252 T HA 0.245 4.442 4.350 -0.255 0.000 0.301 252 T C 0.964 175.739 174.700 0.125 0.000 1.049 252 T CA 0.590 62.801 62.100 0.185 0.000 1.095 252 T CB 1.248 70.249 68.868 0.222 0.000 0.976 252 T HN 0.913 nan 8.240 nan 0.000 0.539 253 E N 0.407 120.693 120.200 0.143 0.000 2.265 253 E HA -0.189 4.008 4.350 -0.255 0.000 0.196 253 E C 1.760 178.398 176.600 0.063 0.000 0.996 253 E CA 0.975 57.433 56.400 0.097 0.000 0.832 253 E CB -0.001 29.766 29.700 0.112 0.000 0.756 253 E HN 0.879 nan 8.360 nan 0.000 0.491 254 E N -0.182 120.048 120.200 0.051 0.000 2.482 254 E HA -0.118 4.079 4.350 -0.255 0.000 0.196 254 E C 1.125 177.733 176.600 0.013 0.000 1.047 254 E CA 0.400 56.807 56.400 0.011 0.000 0.869 254 E CB 0.278 29.955 29.700 -0.039 0.000 0.836 254 E HN 0.369 nan 8.360 nan 0.000 0.520 255 E N -0.284 119.935 120.200 0.031 0.000 2.244 255 E HA 0.039 4.236 4.350 -0.255 0.000 0.196 255 E C 1.974 178.589 176.600 0.026 0.000 0.939 255 E CA -0.013 56.404 56.400 0.027 0.000 0.884 255 E CB 0.280 30.002 29.700 0.038 0.000 0.850 255 E HN 0.214 nan 8.360 nan 0.000 0.481 256 I N 2.659 123.249 120.570 0.033 0.000 2.076 256 I HA -0.294 3.723 4.170 -0.255 0.000 0.237 256 I C 1.361 177.491 176.117 0.020 0.000 1.059 256 I CA 1.461 62.777 61.300 0.028 0.000 1.317 256 I CB -0.556 37.464 38.000 0.033 0.000 1.037 256 I HN 0.147 nan 8.210 nan 0.000 0.398 257 N N 0.867 119.580 118.700 0.020 0.000 2.542 257 N HA -0.111 4.476 4.740 -0.255 0.000 0.234 257 N C 0.821 176.337 175.510 0.011 0.000 1.257 257 N CA 0.177 53.236 53.050 0.015 0.000 0.883 257 N CB 0.010 38.506 38.487 0.015 0.000 1.197 257 N HN 0.554 nan 8.380 nan 0.000 0.488 258 Q N -1.398 118.408 119.800 0.011 0.000 2.279 258 Q HA 0.217 4.404 4.340 -0.255 0.000 0.261 258 Q C 0.655 176.660 176.000 0.007 0.000 0.796 258 Q CA 0.576 56.383 55.803 0.007 0.000 0.971 258 Q CB 0.551 29.293 28.738 0.007 0.000 1.179 258 Q HN 0.392 nan 8.270 nan 0.000 0.505 259 G N 0.913 109.718 108.800 0.009 0.000 3.345 259 G HA2 -0.133 3.674 3.960 -0.255 0.000 0.199 259 G HA3 -0.133 3.674 3.960 -0.255 0.000 0.199 259 G C -0.388 174.517 174.900 0.009 0.000 1.057 259 G CA -0.396 44.709 45.100 0.007 0.000 0.865 259 G HN 0.048 nan 8.290 nan 0.000 0.449 260 K N 2.736 123.143 120.400 0.012 0.000 2.518 260 K HA 0.394 4.561 4.320 -0.255 0.000 0.276 260 K C -2.021 174.587 176.600 0.014 0.000 0.974 260 K CA -0.796 55.499 56.287 0.013 0.000 0.986 260 K CB 0.465 32.977 32.500 0.019 0.000 0.901 260 K HN 0.284 nan 8.250 nan 0.000 0.497 261 P HA 0.159 nan 4.420 nan 0.000 0.290 261 P C -0.912 176.396 177.300 0.013 0.000 1.276 261 P CA -0.424 62.681 63.100 0.009 0.000 0.808 261 P CB 1.267 32.969 31.700 0.003 0.000 0.966 262 D N 0.954 121.363 120.400 0.015 0.000 2.402 262 D HA -0.004 4.483 4.640 -0.255 0.000 0.216 262 D C 0.070 176.380 176.300 0.015 0.000 1.128 262 D CA -0.001 54.011 54.000 0.020 0.000 0.833 262 D CB -0.179 40.636 40.800 0.026 0.000 0.971 262 D HN 0.311 nan 8.370 nan 0.000 0.503 263 Q N 0.763 120.568 119.800 0.008 0.000 2.255 263 Q HA 0.383 4.570 4.340 -0.255 0.000 0.280 263 Q C 0.995 176.996 176.000 0.002 0.000 1.068 263 Q CA 0.669 56.475 55.803 0.004 0.000 0.911 263 Q CB 0.472 29.210 28.738 -0.000 0.000 1.157 263 Q HN 0.420 nan 8.270 nan 0.000 0.380 264 G N 2.849 111.653 108.800 0.006 0.000 2.221 264 G HA2 -0.309 3.498 3.960 -0.255 0.000 0.265 264 G HA3 -0.309 3.498 3.960 -0.255 0.000 0.265 264 G C -0.272 174.635 174.900 0.011 0.000 1.041 264 G CA 0.276 45.379 45.100 0.005 0.000 0.807 264 G HN 0.482 nan 8.290 nan 0.000 0.502 265 K N -0.972 119.442 120.400 0.024 0.000 2.477 265 K HA 0.605 4.772 4.320 -0.255 0.000 0.255 265 K C 0.066 176.698 176.600 0.053 0.000 0.952 265 K CA -1.151 55.161 56.287 0.041 0.000 0.826 265 K CB 1.948 34.468 32.500 0.033 0.000 1.331 265 K HN 0.120 nan 8.250 nan 0.000 0.437 266 I N 3.108 123.722 120.570 0.073 0.000 2.416 266 I HA 0.177 4.194 4.170 -0.255 0.000 0.288 266 I C 0.139 176.286 176.117 0.050 0.000 1.051 266 I CA -0.394 60.940 61.300 0.056 0.000 1.375 266 I CB 0.420 38.450 38.000 0.049 0.000 1.407 266 I HN 0.320 nan 8.210 nan 0.000 0.516 267 I N 7.063 127.659 120.570 0.043 0.000 2.396 267 I HA 0.110 4.127 4.170 -0.255 0.000 0.289 267 I C -0.311 175.828 176.117 0.037 0.000 1.056 267 I CA -0.295 61.035 61.300 0.049 0.000 1.365 267 I CB 0.923 38.953 38.000 0.050 0.000 1.407 267 I HN 0.380 nan 8.210 nan 0.000 0.509 268 L N 9.278 130.530 121.223 0.049 0.000 2.295 268 L HA 0.462 4.649 4.340 -0.255 0.000 0.281 268 L C -0.353 176.562 176.870 0.074 0.000 1.018 268 L CA -0.025 54.813 54.840 -0.003 0.000 0.841 268 L CB 0.293 42.318 42.059 -0.057 0.000 1.218 268 L HN 0.702 nan 8.230 nan 0.000 0.424 269 N N 2.696 121.433 118.700 0.062 0.000 3.091 269 N HA 0.601 5.188 4.740 -0.255 0.000 0.329 269 N C -1.772 173.831 175.510 0.156 0.000 1.430 269 N CA -0.639 52.520 53.050 0.181 0.000 0.755 269 N CB 1.418 39.996 38.487 0.152 0.000 1.626 269 N HN 0.520 nan 8.380 nan 0.000 0.614 270 D N -1.571 118.976 120.400 0.244 0.000 2.753 270 D HA 0.424 4.911 4.640 -0.255 0.000 0.224 270 D C -0.978 175.448 176.300 0.209 0.000 1.213 270 D CA -0.532 53.628 54.000 0.268 0.000 0.833 270 D CB 2.357 43.429 40.800 0.452 0.000 1.607 270 D HN 0.388 nan 8.370 nan 0.000 0.463 271 R N 0.900 121.456 120.500 0.094 0.000 2.771 271 R HA 0.427 4.614 4.340 -0.255 0.000 0.274 271 R C -0.323 175.799 176.300 -0.297 0.000 0.987 271 R CA -0.928 55.156 56.100 -0.026 0.000 0.908 271 R CB 1.838 32.160 30.300 0.037 0.000 1.213 271 R HN 0.518 nan 8.270 nan 0.000 0.468 272 I N 2.274 122.693 120.570 -0.250 0.000 2.556 272 I HA 0.011 4.028 4.170 -0.255 0.000 0.284 272 I C 1.836 177.835 176.117 -0.198 0.000 1.114 272 I CA 0.248 61.359 61.300 -0.315 0.000 1.418 272 I CB 0.623 38.545 38.000 -0.131 0.000 1.394 272 I HN 0.777 nan 8.210 nan 0.000 0.552 273 A N 6.239 128.942 122.820 -0.195 0.000 1.896 273 A HA -0.292 3.875 4.320 -0.255 0.000 0.220 273 A C 1.773 179.398 177.584 0.069 0.000 1.206 273 A CA 2.513 54.498 52.037 -0.087 0.000 0.647 273 A CB -0.989 18.037 19.000 0.043 0.000 0.828 273 A HN 0.850 nan 8.150 nan 0.000 0.455 274 D N -0.483 119.997 120.400 0.132 0.000 2.149 274 D HA -0.214 4.273 4.640 -0.255 0.000 0.198 274 D C 1.565 177.952 176.300 0.145 0.000 0.990 274 D CA 1.576 55.693 54.000 0.196 0.000 0.839 274 D CB -0.635 40.223 40.800 0.097 0.000 0.948 274 D HN 0.587 nan 8.370 nan 0.000 0.460 275 N N -0.305 118.431 118.700 0.060 0.000 2.188 275 N HA -0.118 4.468 4.740 -0.255 0.000 0.184 275 N C 1.718 177.268 175.510 0.067 0.000 1.018 275 N CA 1.215 54.298 53.050 0.054 0.000 0.858 275 N CB -0.161 38.344 38.487 0.030 0.000 0.989 275 N HN 0.195 nan 8.380 nan 0.000 0.426 276 M N -1.037 118.559 119.600 -0.008 0.000 2.175 276 M HA -0.074 4.253 4.480 -0.255 0.000 0.264 276 M C 1.118 177.361 176.300 -0.094 0.000 1.063 276 M CA 1.133 56.393 55.300 -0.066 0.000 1.119 276 M CB -0.320 32.078 32.600 -0.336 0.000 1.377 276 M HN 0.129 nan 8.290 nan 0.000 0.415 277 F N 0.474 120.444 119.950 0.034 0.000 2.451 277 F HA -0.168 4.207 4.527 -0.253 0.000 0.299 277 F C 2.625 178.450 175.800 0.041 0.000 1.101 277 F CA 1.252 59.270 58.000 0.030 0.000 1.436 277 F CB -0.532 38.471 39.000 0.005 0.000 1.074 277 F HN 0.284 nan 8.300 nan 0.000 0.553 278 Q N -0.403 119.510 119.800 0.189 0.000 2.084 278 Q HA -0.118 4.069 4.340 -0.255 0.000 0.194 278 Q C 2.193 178.255 176.000 0.102 0.000 0.969 278 Q CA 0.626 56.504 55.803 0.126 0.000 0.829 278 Q CB 0.012 28.806 28.738 0.094 0.000 0.904 278 Q HN 0.170 nan 8.270 nan 0.000 0.464 279 Q N 0.860 120.724 119.800 0.108 0.000 2.170 279 Q HA -0.156 4.031 4.340 -0.255 0.000 0.203 279 Q C 2.185 178.247 176.000 0.104 0.000 0.976 279 Q CA 1.390 57.238 55.803 0.076 0.000 0.858 279 Q CB -0.384 28.387 28.738 0.055 0.000 0.907 279 Q HN 0.663 nan 8.270 nan 0.000 0.433 280 I N -2.952 117.753 120.570 0.225 0.000 2.423 280 I HA -0.212 3.805 4.170 -0.255 0.000 0.254 280 I C 1.959 178.147 176.117 0.119 0.000 1.151 280 I CA 1.272 62.711 61.300 0.231 0.000 1.421 280 I CB -0.423 37.681 38.000 0.174 0.000 1.079 280 I HN 0.005 nan 8.210 nan 0.000 0.431 281 I N 0.933 121.560 120.570 0.095 0.000 2.429 281 I HA -0.080 3.937 4.170 -0.255 0.000 0.247 281 I C 2.539 178.679 176.117 0.038 0.000 1.099 281 I CA 1.037 62.376 61.300 0.064 0.000 1.422 281 I CB -0.048 37.991 38.000 0.064 0.000 1.112 281 I HN 0.115 nan 8.210 nan 0.000 0.430 282 I N -0.025 120.564 120.570 0.032 0.000 2.286 282 I HA -0.147 3.870 4.170 -0.255 0.000 0.245 282 I C 1.676 177.790 176.117 -0.005 0.000 1.104 282 I CA 1.068 62.377 61.300 0.014 0.000 1.397 282 I CB 0.100 38.106 38.000 0.011 0.000 1.072 282 I HN 0.115 nan 8.210 nan 0.000 0.417 283 R N 1.045 121.526 120.500 -0.031 0.000 2.684 283 R HA 0.189 4.376 4.340 -0.255 0.000 0.252 283 R C -2.087 174.135 176.300 -0.131 0.000 1.628 283 R CA -1.087 54.968 56.100 -0.073 0.000 1.622 283 R CB 0.737 30.978 30.300 -0.097 0.000 1.418 283 R HN -0.055 nan 8.270 nan 0.000 0.697 284 P HA -0.216 nan 4.420 nan 0.000 0.220 284 P C 0.459 177.717 177.300 -0.070 0.000 1.144 284 P CA 1.261 64.349 63.100 -0.020 0.000 0.800 284 P CB 0.230 31.964 31.700 0.056 0.000 0.772 285 E N 0.479 120.626 120.200 -0.087 0.000 2.409 285 E HA -0.191 4.006 4.350 -0.255 0.000 0.198 285 E C 1.787 178.312 176.600 -0.125 0.000 1.024 285 E CA 0.544 56.902 56.400 -0.070 0.000 0.861 285 E CB -0.469 29.196 29.700 -0.058 0.000 0.788 285 E HN 0.175 nan 8.360 nan 0.000 0.521 286 E N 0.567 120.595 120.200 -0.287 0.000 2.274 286 E HA -0.077 4.119 4.350 -0.255 0.000 0.194 286 E C -0.507 175.919 176.600 -0.291 0.000 0.996 286 E CA 0.627 56.812 56.400 -0.359 0.000 0.840 286 E CB 0.030 29.390 29.700 -0.568 0.000 0.772 286 E HN 0.303 nan 8.360 nan 0.000 0.491 287 Y N -0.088 120.217 120.300 0.009 0.000 2.334 287 Y HA 0.329 4.726 4.550 -0.255 0.000 0.328 287 Y C 0.895 176.810 175.900 0.026 0.000 1.130 287 Y CA -1.015 57.093 58.100 0.012 0.000 1.163 287 Y CB 1.163 39.625 38.460 0.003 0.000 1.207 287 Y HN -0.104 nan 8.280 nan 0.000 0.471 288 D N 0.714 121.239 120.400 0.209 0.000 3.013 288 D HA 0.253 4.740 4.640 -0.255 0.000 0.235 288 D C -0.375 176.001 176.300 0.127 0.000 1.540 288 D CA 0.343 54.426 54.000 0.138 0.000 1.303 288 D CB 0.379 41.241 40.800 0.102 0.000 0.980 288 D HN 0.426 nan 8.370 nan 0.000 0.250 289 I N 1.952 122.577 120.570 0.091 0.000 2.359 289 I HA 0.310 4.327 4.170 -0.255 0.000 0.294 289 I C -0.278 175.857 176.117 0.030 0.000 0.987 289 I CA -0.537 60.801 61.300 0.063 0.000 1.225 289 I CB 1.959 39.940 38.000 -0.031 0.000 1.366 289 I HN 0.117 nan 8.210 nan 0.000 0.466 290 I N 7.133 127.727 120.570 0.039 0.000 2.339 290 I HA 0.340 4.357 4.170 -0.255 0.000 0.290 290 I C -0.525 175.616 176.117 0.040 0.000 0.994 290 I CA -0.502 60.778 61.300 -0.033 0.000 1.191 290 I CB 1.667 39.583 38.000 -0.139 0.000 1.343 290 I HN 0.362 nan 8.210 nan 0.000 0.458 291 L N 6.734 127.976 121.223 0.031 0.000 2.287 291 L HA 0.809 4.996 4.340 -0.255 0.000 0.287 291 L C -0.393 176.564 176.870 0.144 0.000 1.022 291 L CA -0.148 54.768 54.840 0.126 0.000 0.814 291 L CB 1.287 43.405 42.059 0.098 0.000 1.217 291 L HN 0.788 nan 8.230 nan 0.000 0.420 292 A N 6.791 129.666 122.820 0.091 0.000 2.606 292 A HA 0.862 5.029 4.320 -0.255 0.000 0.293 292 A C -2.866 174.481 177.584 -0.395 0.000 1.082 292 A CA -1.184 50.737 52.037 -0.193 0.000 0.685 292 A CB 2.013 20.904 19.000 -0.182 0.000 1.284 292 A HN 0.426 nan 8.150 nan 0.000 0.408 293 P HA 0.099 nan 4.420 nan 0.000 0.274 293 P C 0.411 177.525 177.300 -0.310 0.000 1.260 293 P CA -0.215 62.510 63.100 -0.624 0.000 0.793 293 P CB 0.684 31.964 31.700 -0.701 0.000 1.048 294 N N -0.095 118.465 118.700 -0.233 0.000 2.021 294 N HA -0.141 4.446 4.740 -0.255 0.000 0.198 294 N C 1.664 176.947 175.510 -0.379 0.000 1.041 294 N CA 1.602 54.518 53.050 -0.223 0.000 0.862 294 N CB -1.156 37.210 38.487 -0.202 0.000 1.048 294 N HN 0.072 nan 8.380 nan 0.000 0.427 295 V N 1.722 121.268 119.914 -0.614 0.000 2.237 295 V HA -0.208 3.759 4.120 -0.255 0.000 0.245 295 V C 2.074 177.847 176.094 -0.534 0.000 1.046 295 V CA 1.688 63.545 62.300 -0.739 0.000 1.007 295 V CB -0.728 30.698 31.823 -0.662 0.000 0.638 295 V HN 0.343 nan 8.190 nan 0.000 0.445 296 N N 1.058 119.578 118.700 -0.300 0.000 2.104 296 N HA -0.146 4.441 4.740 -0.255 0.000 0.190 296 N C 1.881 177.328 175.510 -0.105 0.000 1.024 296 N CA 1.786 54.770 53.050 -0.110 0.000 0.853 296 N CB -0.834 37.575 38.487 -0.130 0.000 1.008 296 N HN 0.544 nan 8.380 nan 0.000 0.424 297 G N 0.362 109.067 108.800 -0.158 0.000 2.432 297 G HA2 -0.265 3.542 3.960 -0.255 0.000 0.219 297 G HA3 -0.265 3.542 3.960 -0.255 0.000 0.219 297 G C 1.355 176.223 174.900 -0.052 0.000 1.135 297 G CA 0.944 45.984 45.100 -0.100 0.000 0.767 297 G HN 0.309 nan 8.290 nan 0.000 0.550 298 D N -0.334 120.012 120.400 -0.091 0.000 2.084 298 D HA -0.140 4.347 4.640 -0.255 0.000 0.194 298 D C 2.140 178.499 176.300 0.099 0.000 0.990 298 D CA 0.932 54.914 54.000 -0.030 0.000 0.826 298 D CB -0.205 40.556 40.800 -0.065 0.000 0.971 298 D HN 0.305 nan 8.370 nan 0.000 0.453 299 Y N -0.026 120.358 120.300 0.141 0.000 2.200 299 Y HA 0.001 4.396 4.550 -0.257 0.000 0.290 299 Y C 2.274 178.336 175.900 0.271 0.000 1.137 299 Y CA 0.177 58.407 58.100 0.217 0.000 1.163 299 Y CB -0.946 37.696 38.460 0.304 0.000 0.988 299 Y HN 0.068 nan 8.280 nan 0.000 0.518 300 I N -0.557 120.184 120.570 0.285 0.000 2.394 300 I HA -0.217 3.800 4.170 -0.255 0.000 0.251 300 I C 2.179 178.330 176.117 0.056 0.000 1.136 300 I CA 1.152 62.479 61.300 0.044 0.000 1.425 300 I CB -0.507 37.359 38.000 -0.222 0.000 1.079 300 I HN -0.016 nan 8.210 nan 0.000 0.425 301 S N 0.440 116.178 115.700 0.063 0.000 2.368 301 S HA -0.167 4.150 4.470 -0.255 0.000 0.225 301 S C 1.653 176.299 174.600 0.075 0.000 1.030 301 S CA 1.470 59.697 58.200 0.044 0.000 0.999 301 S CB -0.425 62.789 63.200 0.025 0.000 0.844 301 S HN 0.525 nan 8.310 nan 0.000 0.459 302 D N 1.889 122.361 120.400 0.121 0.000 2.117 302 D HA -0.023 4.463 4.640 -0.255 0.000 0.198 302 D C 2.184 178.550 176.300 0.109 0.000 0.982 302 D CA 1.247 55.317 54.000 0.116 0.000 0.828 302 D CB -0.373 40.515 40.800 0.147 0.000 0.967 302 D HN 0.412 nan 8.370 nan 0.000 0.464 303 A N 1.470 124.377 122.820 0.146 0.000 1.873 303 A HA 0.001 4.168 4.320 -0.255 0.000 0.215 303 A C 2.385 180.027 177.584 0.098 0.000 1.186 303 A CA 2.114 54.234 52.037 0.137 0.000 0.616 303 A CB -0.746 18.386 19.000 0.220 0.000 0.823 303 A HN 0.230 nan 8.150 nan 0.000 0.442 304 A N -0.375 122.494 122.820 0.081 0.000 1.883 304 A HA 0.056 4.223 4.320 -0.255 0.000 0.217 304 A C 2.443 180.068 177.584 0.068 0.000 1.186 304 A CA 2.091 54.169 52.037 0.069 0.000 0.624 304 A CB -1.513 17.515 19.000 0.046 0.000 0.822 304 A HN 0.812 nan 8.150 nan 0.000 0.444 305 G N -0.776 108.062 108.800 0.062 0.000 2.432 305 G HA2 0.024 3.831 3.960 -0.255 0.000 0.219 305 G HA3 0.024 3.831 3.960 -0.255 0.000 0.219 305 G C 1.588 176.522 174.900 0.057 0.000 1.135 305 G CA 1.308 46.443 45.100 0.058 0.000 0.767 305 G HN 0.871 nan 8.290 nan 0.000 0.550 306 A N 0.348 123.202 122.820 0.057 0.000 2.119 306 A HA 0.253 4.420 4.320 -0.255 0.000 0.217 306 A C 2.293 179.903 177.584 0.044 0.000 1.153 306 A CA 0.581 52.645 52.037 0.045 0.000 0.692 306 A CB -0.227 18.798 19.000 0.043 0.000 0.799 306 A HN 0.364 nan 8.150 nan 0.000 0.458 307 L N -0.104 121.153 121.223 0.057 0.000 2.191 307 L HA -0.056 4.131 4.340 -0.255 0.000 0.212 307 L C 1.270 178.179 176.870 0.065 0.000 1.103 307 L CA 0.689 55.563 54.840 0.057 0.000 0.769 307 L CB -0.764 41.336 42.059 0.070 0.000 0.908 307 L HN 0.624 nan 8.230 nan 0.000 0.438 308 I N -3.149 117.467 120.570 0.077 0.000 3.062 308 I HA 0.648 4.665 4.170 -0.255 0.000 0.316 308 I C 0.479 176.629 176.117 0.055 0.000 1.041 308 I CA -0.873 60.485 61.300 0.096 0.000 1.069 308 I CB 1.079 39.146 38.000 0.112 0.000 1.300 308 I HN -0.196 nan 8.210 nan 0.000 0.518 309 G N 1.171 109.999 108.800 0.048 0.000 2.377 309 G HA2 0.276 4.083 3.960 -0.255 0.000 0.299 309 G HA3 0.276 4.083 3.960 -0.255 0.000 0.299 309 G C -0.340 174.568 174.900 0.013 0.000 1.150 309 G CA -0.513 44.591 45.100 0.008 0.000 0.847 309 G HN 1.108 nan 8.290 nan 0.000 0.501 310 N N 0.856 119.560 118.700 0.005 0.000 2.422 310 N HA -0.170 4.417 4.740 -0.255 0.000 0.289 310 N C 1.011 176.542 175.510 0.036 0.000 1.385 310 N CA -0.199 52.863 53.050 0.020 0.000 0.639 310 N CB -0.275 38.223 38.487 0.018 0.000 0.914 310 N HN 0.488 nan 8.380 nan 0.000 0.516 311 I N 1.299 121.895 120.570 0.043 0.000 3.001 311 I HA -0.053 3.964 4.170 -0.255 0.000 0.268 311 I C 2.313 178.479 176.117 0.083 0.000 1.267 311 I CA 1.086 62.421 61.300 0.057 0.000 1.472 311 I CB -0.164 37.869 38.000 0.055 0.000 1.089 311 I HN 0.659 nan 8.210 nan 0.000 0.468 312 G N 0.508 109.359 108.800 0.086 0.000 2.776 312 G HA2 -0.075 3.732 3.960 -0.255 0.000 0.209 312 G HA3 -0.075 3.732 3.960 -0.255 0.000 0.209 312 G C 1.395 176.394 174.900 0.166 0.000 1.145 312 G CA 0.048 45.235 45.100 0.145 0.000 0.791 312 G HN 0.319 nan 8.290 nan 0.000 0.530 313 M N 0.146 119.804 119.600 0.096 0.000 2.383 313 M HA 0.378 4.705 4.480 -0.255 0.000 0.247 313 M C -0.060 176.289 176.300 0.082 0.000 1.117 313 M CA 0.102 55.452 55.300 0.083 0.000 0.995 313 M CB 0.525 33.152 32.600 0.044 0.000 1.480 313 M HN -0.026 nan 8.290 nan 0.000 0.485 314 L N -0.370 120.901 121.223 0.081 0.000 2.344 314 L HA 0.728 4.915 4.340 -0.255 0.000 0.272 314 L C 0.525 177.422 176.870 0.045 0.000 1.035 314 L CA -0.812 54.063 54.840 0.059 0.000 0.807 314 L CB 1.549 43.637 42.059 0.048 0.000 1.237 314 L HN 0.048 nan 8.230 nan 0.000 0.442 315 G N -0.294 108.530 108.800 0.040 0.000 2.568 315 G HA2 0.785 4.592 3.960 -0.255 0.000 0.313 315 G HA3 0.785 4.592 3.960 -0.255 0.000 0.313 315 G C -0.912 173.996 174.900 0.014 0.000 1.227 315 G CA -0.376 44.744 45.100 0.033 0.000 0.979 315 G HN 0.829 nan 8.290 nan 0.000 0.486 316 G N -1.910 106.890 108.800 0.000 0.000 2.663 316 G HA2 0.886 4.693 3.960 -0.255 0.000 0.299 316 G HA3 0.886 4.693 3.960 -0.255 0.000 0.299 316 G C -1.304 173.522 174.900 -0.123 0.000 1.372 316 G CA 0.233 45.296 45.100 -0.063 0.000 0.781 316 G HN 1.782 nan 8.290 nan 0.000 0.491 317 A N -0.673 121.976 122.820 -0.284 0.000 2.601 317 A HA 0.798 4.965 4.320 -0.255 0.000 0.291 317 A C -1.549 175.702 177.584 -0.556 0.000 1.075 317 A CA -0.764 50.941 52.037 -0.552 0.000 0.671 317 A CB 1.612 20.063 19.000 -0.914 0.000 1.277 317 A HN 0.673 nan 8.150 nan 0.000 0.417 318 N N -0.297 118.033 118.700 -0.616 0.000 2.399 318 N HA 0.679 5.265 4.740 -0.255 0.000 0.280 318 N C -1.447 173.703 175.510 -0.599 0.000 1.008 318 N CA -0.137 52.615 53.050 -0.497 0.000 0.894 318 N CB 1.464 39.750 38.487 -0.335 0.000 1.273 318 N HN 0.510 nan 8.380 nan 0.000 0.486 319 I N 0.986 121.177 120.570 -0.632 0.000 2.530 319 I HA 0.688 4.705 4.170 -0.255 0.000 0.297 319 I C 0.887 176.629 176.117 -0.624 0.000 1.011 319 I CA -0.435 60.497 61.300 -0.613 0.000 1.107 319 I CB 1.998 39.525 38.000 -0.788 0.000 1.285 319 I HN 0.493 nan 8.210 nan 0.000 0.436 320 G N 2.091 110.647 108.800 -0.407 0.000 3.042 320 G HA2 0.316 4.123 3.960 -0.255 0.000 0.278 320 G HA3 0.316 4.123 3.960 -0.255 0.000 0.278 320 G C -0.114 174.742 174.900 -0.074 0.000 1.371 320 G CA -0.337 44.547 45.100 -0.361 0.000 1.009 320 G HN 0.493 nan 8.290 nan 0.000 0.523 321 D N -0.106 120.364 120.400 0.116 0.000 2.264 321 D HA -0.023 4.464 4.640 -0.255 0.000 0.208 321 D C 0.892 177.085 176.300 -0.178 0.000 0.966 321 D CA 1.136 55.209 54.000 0.122 0.000 0.864 321 D CB 0.373 41.271 40.800 0.165 0.000 0.933 321 D HN 0.712 nan 8.370 nan 0.000 0.499 322 E N -0.477 119.399 120.200 -0.540 0.000 3.832 322 E HA 0.511 4.708 4.350 -0.255 0.000 0.250 322 E C 0.061 175.766 176.600 -1.492 0.000 1.215 322 E CA -0.862 54.558 56.400 -1.633 0.000 1.179 322 E CB 0.557 29.576 29.700 -1.135 0.000 1.270 322 E HN 0.002 nan 8.360 nan 0.000 0.405 323 G N -0.319 107.923 108.800 -0.929 0.000 2.339 323 G HA2 0.500 4.307 3.960 -0.255 0.000 0.302 323 G HA3 0.500 4.307 3.960 -0.255 0.000 0.302 323 G C -1.027 173.813 174.900 -0.099 0.000 1.425 323 G CA -0.233 44.622 45.100 -0.408 0.000 0.899 323 G HN 0.619 nan 8.290 nan 0.000 0.619 324 G N -0.892 107.911 108.800 0.006 0.000 2.732 324 G HA2 0.684 4.491 3.960 -0.255 0.000 0.296 324 G HA3 0.684 4.491 3.960 -0.255 0.000 0.296 324 G C -1.024 173.797 174.900 -0.131 0.000 1.448 324 G CA -0.180 44.875 45.100 -0.075 0.000 0.911 324 G HN 1.144 nan 8.290 nan 0.000 0.528 325 M N 1.878 121.204 119.600 -0.455 0.000 2.253 325 M HA 0.761 5.088 4.480 -0.255 0.000 0.314 325 M C -1.818 174.158 176.300 -0.541 0.000 1.019 325 M CA -0.782 54.362 55.300 -0.261 0.000 0.932 325 M CB 1.264 33.762 32.600 -0.170 0.000 1.606 325 M HN 0.321 nan 8.290 nan 0.000 0.430 326 F N 3.432 123.375 119.950 -0.013 0.000 2.458 326 F HA 0.579 4.953 4.527 -0.254 0.000 0.336 326 F C -0.027 175.764 175.800 -0.015 0.000 1.114 326 F CA -0.425 57.560 58.000 -0.024 0.000 0.987 326 F CB 1.552 40.564 39.000 0.019 0.000 1.130 326 F HN 0.586 nan 8.300 nan 0.000 0.458 327 E N 1.232 121.475 120.200 0.071 0.000 2.433 327 E HA 0.838 5.035 4.350 -0.255 0.000 0.278 327 E C -1.682 174.891 176.600 -0.046 0.000 0.976 327 E CA -1.512 54.892 56.400 0.005 0.000 0.793 327 E CB 1.861 31.530 29.700 -0.052 0.000 1.311 327 E HN 0.605 nan 8.360 nan 0.000 0.460 328 A N 1.467 124.204 122.820 -0.138 0.000 2.322 328 A HA 0.432 4.599 4.320 -0.255 0.000 0.269 328 A C 0.161 177.581 177.584 -0.274 0.000 1.094 328 A CA -0.684 51.216 52.037 -0.229 0.000 0.807 328 A CB 0.183 18.908 19.000 -0.458 0.000 1.047 328 A HN 0.535 nan 8.150 nan 0.000 0.487 329 I N 3.601 124.080 120.570 -0.151 0.000 2.191 329 I HA 0.262 4.279 4.170 -0.255 0.000 0.289 329 I C 0.060 176.192 176.117 0.025 0.000 1.141 329 I CA 0.548 61.809 61.300 -0.066 0.000 1.430 329 I CB -2.136 35.863 38.000 -0.002 0.000 1.497 329 I HN 0.834 nan 8.210 nan 0.000 0.636 330 H N 0.614 119.694 119.070 0.016 0.000 2.917 330 H HA 0.727 5.130 4.556 -0.255 0.000 0.299 330 H C -0.317 175.024 175.328 0.021 0.000 1.418 330 H CA -0.818 55.242 56.048 0.021 0.000 1.138 330 H CB 0.337 30.114 29.762 0.025 0.000 1.830 330 H HN 0.142 nan 8.280 nan 0.000 0.514 331 G N -1.155 107.837 108.800 0.321 0.000 2.531 331 G HA2 0.377 4.184 3.960 -0.255 0.000 0.281 331 G HA3 0.377 4.184 3.960 -0.255 0.000 0.281 331 G C 0.798 175.851 174.900 0.254 0.000 1.382 331 G CA -0.271 44.955 45.100 0.210 0.000 1.045 331 G HN 1.050 nan 8.290 nan 0.000 0.533 332 T N -2.848 111.789 114.554 0.138 0.000 3.023 332 T HA 0.267 4.464 4.350 -0.255 0.000 0.266 332 T C 1.613 176.371 174.700 0.096 0.000 1.093 332 T CA 1.338 63.508 62.100 0.116 0.000 1.129 332 T CB -0.358 68.553 68.868 0.071 0.000 0.899 332 T HN 2.072 nan 8.240 nan 0.000 0.491 333 A N 2.812 125.682 122.820 0.085 0.000 2.415 333 A HA -0.087 4.080 4.320 -0.255 0.000 0.292 333 A C -0.297 177.317 177.584 0.051 0.000 1.452 333 A CA 0.576 52.669 52.037 0.093 0.000 0.750 333 A CB -1.805 17.292 19.000 0.161 0.000 1.099 333 A HN 0.552 nan 8.150 nan 0.000 0.391 334 P HA -0.192 nan 4.420 nan 0.000 0.222 334 P C 1.005 178.246 177.300 -0.099 0.000 1.142 334 P CA 1.544 64.628 63.100 -0.027 0.000 0.788 334 P CB 0.078 31.763 31.700 -0.025 0.000 0.767 335 K N -0.778 119.493 120.400 -0.214 0.000 2.211 335 K HA -0.085 4.082 4.320 -0.255 0.000 0.203 335 K C 1.501 177.767 176.600 -0.557 0.000 1.050 335 K CA 1.311 57.331 56.287 -0.445 0.000 0.945 335 K CB -0.819 31.263 32.500 -0.697 0.000 0.732 335 K HN 0.319 nan 8.250 nan 0.000 0.451 336 Y N -0.130 120.156 120.300 -0.022 0.000 2.467 336 Y HA 0.432 4.829 4.550 -0.255 0.000 0.250 336 Y C 0.358 176.248 175.900 -0.016 0.000 1.155 336 Y CA -0.928 57.157 58.100 -0.025 0.000 1.249 336 Y CB -0.311 38.126 38.460 -0.039 0.000 1.146 336 Y HN -0.158 nan 8.280 nan 0.000 0.524 337 A N 0.755 123.615 122.820 0.068 0.000 2.566 337 A HA 0.366 4.533 4.320 -0.255 0.000 0.245 337 A C 1.723 179.332 177.584 0.043 0.000 1.056 337 A CA 0.995 53.064 52.037 0.054 0.000 0.757 337 A CB -0.816 18.200 19.000 0.027 0.000 0.979 337 A HN 1.003 nan 8.150 nan 0.000 0.508 338 G N 2.148 110.976 108.800 0.046 0.000 2.175 338 G HA2 -0.310 3.497 3.960 -0.255 0.000 0.265 338 G HA3 -0.310 3.497 3.960 -0.255 0.000 0.265 338 G C 0.732 175.654 174.900 0.037 0.000 0.979 338 G CA 1.003 46.124 45.100 0.035 0.000 0.663 338 G HN 0.842 nan 8.290 nan 0.000 0.533 339 K N -0.124 120.309 120.400 0.055 0.000 2.374 339 K HA 0.174 4.341 4.320 -0.255 0.000 0.196 339 K C 1.187 177.815 176.600 0.046 0.000 1.023 339 K CA 0.237 56.558 56.287 0.056 0.000 1.103 339 K CB 0.191 32.746 32.500 0.091 0.000 0.848 339 K HN 0.345 nan 8.250 nan 0.000 0.528 340 N N 0.492 119.216 118.700 0.040 0.000 2.740 340 N HA -0.174 4.413 4.740 -0.255 0.000 0.248 340 N C -0.050 175.465 175.510 0.009 0.000 1.062 340 N CA 0.585 53.650 53.050 0.025 0.000 0.704 340 N CB -1.244 37.255 38.487 0.021 0.000 0.968 340 N HN 0.035 nan 8.380 nan 0.000 0.547 341 V N -1.049 118.866 119.914 0.002 0.000 3.359 341 V HA 0.433 4.400 4.120 -0.255 0.000 0.245 341 V C 1.353 177.361 176.094 -0.143 0.000 1.247 341 V CA 0.476 62.738 62.300 -0.064 0.000 1.145 341 V CB -0.157 31.633 31.823 -0.054 0.000 0.906 341 V HN 0.586 nan 8.190 nan 0.000 0.464 342 A N 1.799 124.553 122.820 -0.110 0.000 2.586 342 A HA 0.071 4.237 4.320 -0.255 0.000 0.231 342 A C 0.378 177.877 177.584 -0.141 0.000 1.055 342 A CA 0.536 52.481 52.037 -0.153 0.000 0.756 342 A CB -0.259 18.704 19.000 -0.062 0.000 0.988 342 A HN 0.427 nan 8.150 nan 0.000 0.509 343 N N 2.309 120.896 118.700 -0.188 0.000 2.408 343 N HA 0.248 4.834 4.740 -0.255 0.000 0.257 343 N C -1.678 173.803 175.510 -0.048 0.000 1.064 343 N CA -2.090 50.850 53.050 -0.183 0.000 0.952 343 N CB 1.173 39.530 38.487 -0.217 0.000 1.093 343 N HN 0.352 nan 8.380 nan 0.000 0.490 344 P HA 0.044 nan 4.420 nan 0.000 0.249 344 P C 0.728 178.132 177.300 0.173 0.000 1.229 344 P CA 0.332 63.513 63.100 0.135 0.000 0.788 344 P CB 0.335 32.129 31.700 0.156 0.000 1.072 345 T N 0.216 114.876 114.554 0.176 0.000 2.699 345 T HA -0.150 4.046 4.350 -0.255 0.000 0.268 345 T C 2.112 176.895 174.700 0.138 0.000 1.036 345 T CA 2.130 64.340 62.100 0.183 0.000 1.147 345 T CB -1.063 67.885 68.868 0.135 0.000 0.862 345 T HN 0.218 nan 8.240 nan 0.000 0.446 346 G N 1.161 110.052 108.800 0.152 0.000 2.459 346 G HA2 -0.194 3.613 3.960 -0.255 0.000 0.217 346 G HA3 -0.194 3.613 3.960 -0.255 0.000 0.217 346 G C 1.540 176.492 174.900 0.087 0.000 1.183 346 G CA 0.871 46.053 45.100 0.138 0.000 0.776 346 G HN 0.490 nan 8.290 nan 0.000 0.552 347 I N 0.790 121.419 120.570 0.099 0.000 2.493 347 I HA 0.024 4.041 4.170 -0.255 0.000 0.254 347 I C 2.463 178.624 176.117 0.073 0.000 1.160 347 I CA 0.594 61.932 61.300 0.064 0.000 1.445 347 I CB -0.095 37.944 38.000 0.066 0.000 1.086 347 I HN 0.214 nan 8.210 nan 0.000 0.433 348 I N 0.179 120.799 120.570 0.083 0.000 2.315 348 I HA -0.234 3.783 4.170 -0.255 0.000 0.248 348 I C 2.210 178.373 176.117 0.076 0.000 1.117 348 I CA 0.899 62.242 61.300 0.072 0.000 1.404 348 I CB -0.506 37.541 38.000 0.077 0.000 1.071 348 I HN 0.081 nan 8.210 nan 0.000 0.419 349 K N 0.933 121.383 120.400 0.083 0.000 2.211 349 K HA -0.054 4.113 4.320 -0.255 0.000 0.203 349 K C 2.136 178.792 176.600 0.093 0.000 1.050 349 K CA 1.311 57.647 56.287 0.081 0.000 0.945 349 K CB -0.313 32.233 32.500 0.077 0.000 0.732 349 K HN 0.311 nan 8.250 nan 0.000 0.451 350 A N 0.779 123.659 122.820 0.100 0.000 1.930 350 A HA -0.039 4.128 4.320 -0.255 0.000 0.217 350 A C 2.425 180.080 177.584 0.119 0.000 1.175 350 A CA 1.851 53.981 52.037 0.154 0.000 0.627 350 A CB -0.844 18.249 19.000 0.155 0.000 0.815 350 A HN 0.357 nan 8.150 nan 0.000 0.443 351 G N -0.561 108.286 108.800 0.078 0.000 2.408 351 G HA2 -0.221 3.586 3.960 -0.255 0.000 0.217 351 G HA3 -0.221 3.586 3.960 -0.255 0.000 0.217 351 G C 1.457 176.366 174.900 0.014 0.000 1.150 351 G CA 1.024 46.148 45.100 0.040 0.000 0.776 351 G HN 0.658 nan 8.290 nan 0.000 0.542 352 E N -0.261 119.972 120.200 0.055 0.000 2.051 352 E HA -0.120 4.077 4.350 -0.255 0.000 0.192 352 E C 2.378 179.017 176.600 0.065 0.000 0.991 352 E CA 0.842 57.283 56.400 0.067 0.000 0.799 352 E CB -0.176 29.569 29.700 0.076 0.000 0.748 352 E HN 0.301 nan 8.360 nan 0.000 0.449 353 L N 1.019 122.295 121.223 0.089 0.000 2.046 353 L HA -0.151 4.036 4.340 -0.255 0.000 0.208 353 L C 2.403 179.320 176.870 0.078 0.000 1.077 353 L CA 1.892 56.834 54.840 0.170 0.000 0.747 353 L CB -0.539 41.686 42.059 0.277 0.000 0.896 353 L HN 0.291 nan 8.230 nan 0.000 0.432 354 M N -1.759 117.630 119.600 -0.352 0.000 2.117 354 M HA -0.220 4.107 4.480 -0.255 0.000 0.262 354 M C 1.987 178.069 176.300 -0.364 0.000 1.065 354 M CA 1.698 56.385 55.300 -1.021 0.000 1.114 354 M CB -0.121 31.718 32.600 -1.268 0.000 1.361 354 M HN 0.301 nan 8.290 nan 0.000 0.408 355 L N 0.657 121.786 121.223 -0.157 0.000 2.042 355 L HA -0.190 3.997 4.340 -0.255 0.000 0.210 355 L C 2.485 179.394 176.870 0.064 0.000 1.076 355 L CA 1.856 56.690 54.840 -0.009 0.000 0.749 355 L CB -1.315 40.825 42.059 0.134 0.000 0.893 355 L HN 0.373 nan 8.230 nan 0.000 0.432 356 R N -2.191 118.363 120.500 0.090 0.000 2.075 356 R HA -0.213 3.974 4.340 -0.255 0.000 0.232 356 R C 2.224 178.581 176.300 0.096 0.000 1.126 356 R CA 1.218 57.404 56.100 0.143 0.000 0.963 356 R CB -0.412 29.924 30.300 0.060 0.000 0.858 356 R HN 0.416 nan 8.270 nan 0.000 0.435 357 W N 0.951 122.165 121.300 -0.143 0.000 2.425 357 W HA -0.046 4.461 4.660 -0.255 0.000 0.277 357 W C 1.582 177.788 176.519 -0.522 0.000 1.231 357 W CA 0.984 58.092 57.345 -0.396 0.000 1.248 357 W CB 0.023 29.078 29.460 -0.675 0.000 1.117 357 W HN 0.134 nan 8.180 nan 0.000 0.568 358 M N -0.469 119.037 119.600 -0.156 0.000 2.562 358 M HA 0.068 4.395 4.480 -0.255 0.000 0.257 358 M C 1.698 177.966 176.300 -0.053 0.000 1.099 358 M CA 1.456 56.682 55.300 -0.123 0.000 1.099 358 M CB -0.350 31.960 32.600 -0.482 0.000 1.427 358 M HN 0.080 nan 8.290 nan 0.000 0.489 359 G N -0.884 107.934 108.800 0.030 0.000 2.157 359 G HA2 -0.197 3.610 3.960 -0.255 0.000 0.248 359 G HA3 -0.197 3.610 3.960 -0.255 0.000 0.248 359 G C -0.418 174.682 174.900 0.334 0.000 0.979 359 G CA -0.420 44.747 45.100 0.110 0.000 0.650 359 G HN 0.477 nan 8.290 nan 0.000 0.529 360 W N 2.454 123.783 121.300 0.048 0.000 1.603 360 W HA 0.467 4.974 4.660 -0.255 0.000 0.392 360 W C 1.019 177.655 176.519 0.195 0.000 0.661 360 W CA -1.390 56.040 57.345 0.141 0.000 2.021 360 W CB -0.885 28.663 29.460 0.146 0.000 1.759 360 W HN 0.131 nan 8.180 nan 0.000 0.334 361 N N 0.729 119.624 118.700 0.324 0.000 2.223 361 N HA -0.179 4.408 4.740 -0.255 0.000 0.185 361 N C 1.268 176.879 175.510 0.167 0.000 1.016 361 N CA 1.449 54.629 53.050 0.215 0.000 0.863 361 N CB 0.035 38.605 38.487 0.139 0.000 0.983 361 N HN 0.353 nan 8.380 nan 0.000 0.429 362 E N 1.239 121.538 120.200 0.166 0.000 2.077 362 E HA -0.055 4.142 4.350 -0.255 0.000 0.193 362 E C 2.031 178.590 176.600 -0.067 0.000 0.989 362 E CA 1.332 57.733 56.400 0.001 0.000 0.800 362 E CB -0.278 29.349 29.700 -0.122 0.000 0.746 362 E HN 0.370 nan 8.360 nan 0.000 0.452 363 A N 0.914 123.723 122.820 -0.019 0.000 1.930 363 A HA -0.027 4.140 4.320 -0.255 0.000 0.217 363 A C 2.338 179.973 177.584 0.085 0.000 1.175 363 A CA 1.627 53.669 52.037 0.008 0.000 0.627 363 A CB -0.718 18.421 19.000 0.231 0.000 0.815 363 A HN 0.283 nan 8.150 nan 0.000 0.443 364 A N -0.002 122.903 122.820 0.141 0.000 1.898 364 A HA -0.152 4.015 4.320 -0.255 0.000 0.216 364 A C 1.760 179.388 177.584 0.074 0.000 1.181 364 A CA 1.798 53.904 52.037 0.116 0.000 0.620 364 A CB -0.521 18.561 19.000 0.138 0.000 0.819 364 A HN 0.419 nan 8.150 nan 0.000 0.442 365 D N -0.029 120.408 120.400 0.060 0.000 2.178 365 D HA -0.085 4.402 4.640 -0.255 0.000 0.201 365 D C 1.884 178.192 176.300 0.013 0.000 0.980 365 D CA 0.766 54.788 54.000 0.037 0.000 0.842 365 D CB -0.252 40.566 40.800 0.030 0.000 0.948 365 D HN 0.443 nan 8.370 nan 0.000 0.472 366 L N 0.259 121.479 121.223 -0.005 0.000 2.093 366 L HA -0.111 4.076 4.340 -0.255 0.000 0.208 366 L C 2.407 179.271 176.870 -0.010 0.000 1.085 366 L CA 0.639 55.466 54.840 -0.022 0.000 0.755 366 L CB -0.165 41.865 42.059 -0.049 0.000 0.904 366 L HN 0.034 nan 8.230 nan 0.000 0.435 367 I N -0.412 120.163 120.570 0.008 0.000 2.202 367 I HA -0.286 3.731 4.170 -0.255 0.000 0.242 367 I C 2.602 178.727 176.117 0.012 0.000 1.091 367 I CA 1.299 62.606 61.300 0.011 0.000 1.368 367 I CB -0.292 37.729 38.000 0.035 0.000 1.058 367 I HN 0.322 nan 8.210 nan 0.000 0.410 368 E N 1.460 121.675 120.200 0.025 0.000 2.085 368 E HA -0.328 3.869 4.350 -0.255 0.000 0.194 368 E C 2.122 178.728 176.600 0.010 0.000 0.994 368 E CA 1.656 58.071 56.400 0.025 0.000 0.801 368 E CB 0.076 29.797 29.700 0.036 0.000 0.743 368 E HN 0.144 nan 8.360 nan 0.000 0.453 369 K N 0.625 121.028 120.400 0.004 0.000 2.025 369 K HA -0.041 4.126 4.320 -0.255 0.000 0.207 369 K C 1.832 178.425 176.600 -0.012 0.000 1.049 369 K CA 1.538 57.823 56.287 -0.004 0.000 0.933 369 K CB -0.566 31.930 32.500 -0.007 0.000 0.714 369 K HN 0.191 nan 8.250 nan 0.000 0.438 370 A N 0.526 123.334 122.820 -0.021 0.000 1.933 370 A HA -0.081 4.086 4.320 -0.255 0.000 0.218 370 A C 2.246 179.810 177.584 -0.034 0.000 1.175 370 A CA 1.594 53.609 52.037 -0.037 0.000 0.628 370 A CB -0.628 18.338 19.000 -0.056 0.000 0.814 370 A HN 0.352 nan 8.150 nan 0.000 0.444 371 I N -0.115 120.446 120.570 -0.015 0.000 2.202 371 I HA -0.232 3.785 4.170 -0.255 0.000 0.242 371 I C 2.128 178.257 176.117 0.021 0.000 1.091 371 I CA 1.016 62.328 61.300 0.021 0.000 1.368 371 I CB -0.459 37.569 38.000 0.047 0.000 1.058 371 I HN 0.299 nan 8.210 nan 0.000 0.410 372 N N 0.899 119.595 118.700 -0.006 0.000 2.104 372 N HA -0.189 4.398 4.740 -0.255 0.000 0.190 372 N C 1.894 177.397 175.510 -0.012 0.000 1.024 372 N CA 1.623 54.656 53.050 -0.027 0.000 0.853 372 N CB -0.300 38.166 38.487 -0.036 0.000 1.008 372 N HN 0.358 nan 8.380 nan 0.000 0.424 373 M N 0.352 119.949 119.600 -0.006 0.000 2.175 373 M HA -0.038 4.289 4.480 -0.255 0.000 0.264 373 M C 2.255 178.561 176.300 0.011 0.000 1.063 373 M CA 1.295 56.594 55.300 -0.001 0.000 1.119 373 M CB -0.175 32.421 32.600 -0.008 0.000 1.377 373 M HN 0.125 nan 8.290 nan 0.000 0.415 374 A N 0.638 123.469 122.820 0.018 0.000 1.898 374 A HA -0.104 4.063 4.320 -0.255 0.000 0.216 374 A C 2.063 179.698 177.584 0.085 0.000 1.181 374 A CA 1.405 53.472 52.037 0.051 0.000 0.620 374 A CB -0.832 18.201 19.000 0.055 0.000 0.819 374 A HN 0.461 nan 8.150 nan 0.000 0.442 375 I N -0.059 120.558 120.570 0.078 0.000 2.439 375 I HA -0.233 3.784 4.170 -0.255 0.000 0.251 375 I C 2.666 178.800 176.117 0.028 0.000 1.139 375 I CA 1.496 62.830 61.300 0.056 0.000 1.438 375 I CB -0.343 37.674 38.000 0.029 0.000 1.085 375 I HN 0.480 nan 8.210 nan 0.000 0.427 376 R N 0.501 121.011 120.500 0.016 0.000 2.148 376 R HA -0.142 4.045 4.340 -0.255 0.000 0.223 376 R C 1.326 177.640 176.300 0.023 0.000 1.088 376 R CA 1.568 57.678 56.100 0.015 0.000 0.985 376 R CB -0.454 29.852 30.300 0.010 0.000 0.880 376 R HN 0.147 nan 8.270 nan 0.000 0.451 377 D N 0.631 121.047 120.400 0.026 0.000 2.325 377 D HA 0.045 4.532 4.640 -0.255 0.000 0.225 377 D C -0.368 175.951 176.300 0.032 0.000 1.096 377 D CA 0.013 54.029 54.000 0.026 0.000 0.844 377 D CB 0.078 40.891 40.800 0.022 0.000 0.925 377 D HN 0.122 nan 8.370 nan 0.000 0.513 378 K N -0.294 120.127 120.400 0.036 0.000 3.088 378 K HA -0.178 3.989 4.320 -0.255 0.000 0.273 378 K C -0.553 176.073 176.600 0.043 0.000 1.111 378 K CA 0.639 56.947 56.287 0.034 0.000 0.803 378 K CB -1.144 31.372 32.500 0.026 0.000 1.226 378 K HN 0.121 nan 8.250 nan 0.000 0.485 379 K N 0.907 121.349 120.400 0.070 0.000 2.229 379 K HA 0.296 4.463 4.320 -0.255 0.000 0.247 379 K C 0.232 176.940 176.600 0.179 0.000 1.117 379 K CA -0.263 56.086 56.287 0.103 0.000 1.036 379 K CB 0.194 32.752 32.500 0.096 0.000 1.654 379 K HN 0.190 nan 8.250 nan 0.000 0.405 380 V N -1.975 117.981 119.914 0.071 0.000 3.158 380 V HA 0.594 4.561 4.120 -0.255 0.000 0.311 380 V C 0.357 176.349 176.094 -0.169 0.000 1.181 380 V CA -1.051 61.205 62.300 -0.075 0.000 1.054 380 V CB 1.461 33.228 31.823 -0.094 0.000 1.085 380 V HN 0.510 nan 8.190 nan 0.000 0.446 381 T N -0.780 113.556 114.554 -0.363 0.000 2.816 381 T HA 0.320 4.517 4.350 -0.255 0.000 0.282 381 T C 1.086 175.665 174.700 -0.202 0.000 0.993 381 T CA 0.499 62.431 62.100 -0.281 0.000 0.994 381 T CB 1.026 69.672 68.868 -0.369 0.000 1.025 381 T HN 1.182 nan 8.240 nan 0.000 0.529 382 Q N 1.180 120.868 119.800 -0.188 0.000 2.112 382 Q HA -0.276 3.911 4.340 -0.255 0.000 0.206 382 Q C 1.643 177.522 176.000 -0.202 0.000 0.987 382 Q CA 2.433 58.126 55.803 -0.184 0.000 0.858 382 Q CB -0.795 27.829 28.738 -0.191 0.000 0.905 382 Q HN 0.829 nan 8.270 nan 0.000 0.420 383 D N 0.354 120.625 120.400 -0.215 0.000 2.228 383 D HA -0.198 4.289 4.640 -0.255 0.000 0.203 383 D C 1.620 177.897 176.300 -0.038 0.000 0.988 383 D CA 1.318 55.226 54.000 -0.153 0.000 0.864 383 D CB -0.046 40.662 40.800 -0.154 0.000 0.928 383 D HN 0.435 nan 8.370 nan 0.000 0.469 384 I N 0.992 121.529 120.570 -0.054 0.000 2.947 384 I HA 0.094 4.111 4.170 -0.255 0.000 0.263 384 I C 2.814 178.942 176.117 0.019 0.000 1.130 384 I CA 0.534 61.862 61.300 0.046 0.000 1.448 384 I CB -1.372 36.620 38.000 -0.012 0.000 1.222 384 I HN -0.001 nan 8.210 nan 0.000 0.453 385 A N 2.487 125.269 122.820 -0.064 0.000 1.948 385 A HA -0.251 3.916 4.320 -0.255 0.000 0.220 385 A C 2.327 179.844 177.584 -0.112 0.000 1.177 385 A CA 2.193 54.190 52.037 -0.067 0.000 0.636 385 A CB -0.875 18.076 19.000 -0.081 0.000 0.815 385 A HN 0.567 nan 8.150 nan 0.000 0.449 386 R N -1.943 118.413 120.500 -0.240 0.000 2.249 386 R HA -0.078 4.109 4.340 -0.255 0.000 0.230 386 R C 1.280 177.287 176.300 -0.489 0.000 1.121 386 R CA 1.884 57.737 56.100 -0.412 0.000 0.997 386 R CB -0.585 29.340 30.300 -0.625 0.000 0.867 386 R HN 0.536 nan 8.270 nan 0.000 0.465 387 F N 0.914 120.847 119.950 -0.028 0.000 2.653 387 F HA 0.274 4.648 4.527 -0.255 0.000 0.288 387 F C 1.814 177.606 175.800 -0.013 0.000 1.121 387 F CA -0.491 57.498 58.000 -0.019 0.000 1.384 387 F CB 0.313 39.302 39.000 -0.019 0.000 1.115 387 F HN -0.081 nan 8.300 nan 0.000 0.599 388 M N -0.145 119.538 119.600 0.138 0.000 2.551 388 M HA 0.515 4.842 4.480 -0.255 0.000 0.252 388 M C 0.918 177.242 176.300 0.040 0.000 1.219 388 M CA 0.076 55.425 55.300 0.083 0.000 0.978 388 M CB -0.319 32.321 32.600 0.066 0.000 1.533 388 M HN 0.046 nan 8.290 nan 0.000 0.474 389 G N 2.160 110.974 108.800 0.022 0.000 2.306 389 G HA2 -0.065 3.742 3.960 -0.255 0.000 0.274 389 G HA3 -0.065 3.742 3.960 -0.255 0.000 0.274 389 G C -0.238 174.660 174.900 -0.004 0.000 0.890 389 G CA 0.525 45.625 45.100 -0.000 0.000 1.298 389 G HN 1.013 nan 8.290 nan 0.000 0.445 390 V N -3.025 116.881 119.914 -0.014 0.000 3.216 390 V HA 0.848 4.815 4.120 -0.255 0.000 0.302 390 V C -0.135 175.945 176.094 -0.023 0.000 1.286 390 V CA -2.256 60.037 62.300 -0.011 0.000 1.048 390 V CB 1.752 33.575 31.823 -0.001 0.000 1.081 390 V HN 0.215 nan 8.190 nan 0.000 0.442 391 K N 2.059 122.449 120.400 -0.017 0.000 2.368 391 K HA 0.717 4.884 4.320 -0.255 0.000 0.282 391 K C 0.307 176.893 176.600 -0.024 0.000 1.035 391 K CA 0.870 57.144 56.287 -0.021 0.000 0.973 391 K CB 0.857 33.349 32.500 -0.012 0.000 0.957 391 K HN 1.175 nan 8.250 nan 0.000 0.474 392 A N 3.760 126.557 122.820 -0.038 0.000 2.322 392 A HA 0.454 4.621 4.320 -0.255 0.000 0.269 392 A C -0.420 177.149 177.584 -0.026 0.000 1.094 392 A CA -0.554 51.454 52.037 -0.047 0.000 0.807 392 A CB 0.221 19.173 19.000 -0.080 0.000 1.047 392 A HN 0.654 nan 8.150 nan 0.000 0.487 393 L N 1.335 122.548 121.223 -0.016 0.000 2.360 393 L HA 0.542 4.729 4.340 -0.255 0.000 0.271 393 L C 1.224 178.098 176.870 0.008 0.000 1.057 393 L CA -0.672 54.181 54.840 0.022 0.000 0.803 393 L CB 1.470 43.583 42.059 0.091 0.000 1.207 393 L HN 0.878 nan 8.230 nan 0.000 0.445 394 G N 0.048 108.862 108.800 0.024 0.000 2.616 394 G HA2 0.231 4.038 3.960 -0.255 0.000 0.268 394 G HA3 0.231 4.038 3.960 -0.255 0.000 0.268 394 G C 0.761 175.690 174.900 0.049 0.000 1.213 394 G CA -0.189 44.920 45.100 0.016 0.000 0.926 394 G HN 0.689 nan 8.290 nan 0.000 0.523 395 T N 0.130 114.704 114.554 0.035 0.000 2.652 395 T HA -0.129 4.068 4.350 -0.255 0.000 0.267 395 T C 2.320 177.080 174.700 0.100 0.000 1.039 395 T CA 1.468 63.609 62.100 0.068 0.000 1.153 395 T CB -0.171 68.720 68.868 0.038 0.000 0.863 395 T HN 0.434 nan 8.240 nan 0.000 0.428 396 K N 0.587 121.020 120.400 0.055 0.000 2.057 396 K HA -0.125 4.042 4.320 -0.255 0.000 0.207 396 K C 2.474 179.095 176.600 0.035 0.000 1.049 396 K CA 1.412 57.719 56.287 0.034 0.000 0.931 396 K CB -0.143 32.367 32.500 0.017 0.000 0.714 396 K HN 0.321 nan 8.250 nan 0.000 0.440 397 E N -0.122 120.107 120.200 0.049 0.000 2.110 397 E HA -0.195 4.002 4.350 -0.255 0.000 0.193 397 E C 1.691 178.330 176.600 0.066 0.000 0.988 397 E CA 1.110 57.537 56.400 0.044 0.000 0.804 397 E CB -0.303 29.424 29.700 0.045 0.000 0.745 397 E HN 0.375 nan 8.360 nan 0.000 0.458 398 Y N 0.631 120.919 120.300 -0.019 0.000 2.200 398 Y HA -0.183 4.214 4.550 -0.255 0.000 0.290 398 Y C 2.169 178.059 175.900 -0.016 0.000 1.137 398 Y CA 1.443 59.532 58.100 -0.018 0.000 1.163 398 Y CB -0.205 38.242 38.460 -0.021 0.000 0.988 398 Y HN 0.045 nan 8.280 nan 0.000 0.518 399 A N 0.210 122.968 122.820 -0.104 0.000 1.933 399 A HA -0.179 3.988 4.320 -0.255 0.000 0.218 399 A C 1.858 179.340 177.584 -0.169 0.000 1.175 399 A CA 1.897 53.822 52.037 -0.187 0.000 0.628 399 A CB -0.730 18.237 19.000 -0.055 0.000 0.814 399 A HN 0.564 nan 8.150 nan 0.000 0.444 400 D N -0.691 119.650 120.400 -0.098 0.000 2.178 400 D HA -0.121 4.366 4.640 -0.255 0.000 0.202 400 D C 1.882 178.125 176.300 -0.094 0.000 0.974 400 D CA 1.535 55.489 54.000 -0.076 0.000 0.841 400 D CB -0.193 40.584 40.800 -0.039 0.000 0.953 400 D HN 0.595 nan 8.370 nan 0.000 0.478 401 E N 0.925 121.054 120.200 -0.118 0.000 2.106 401 E HA -0.089 4.108 4.350 -0.255 0.000 0.192 401 E C 2.200 178.708 176.600 -0.154 0.000 0.984 401 E CA 0.631 56.965 56.400 -0.111 0.000 0.806 401 E CB -0.359 29.290 29.700 -0.085 0.000 0.750 401 E HN 0.232 nan 8.360 nan 0.000 0.458 402 L N 0.065 121.133 121.223 -0.258 0.000 2.083 402 L HA -0.125 4.062 4.340 -0.255 0.000 0.209 402 L C 2.474 179.263 176.870 -0.135 0.000 1.083 402 L CA 0.961 55.662 54.840 -0.231 0.000 0.752 402 L CB -0.375 41.489 42.059 -0.324 0.000 0.899 402 L HN 0.226 nan 8.230 nan 0.000 0.433 403 I N 0.393 120.892 120.570 -0.119 0.000 2.202 403 I HA -0.300 3.717 4.170 -0.255 0.000 0.242 403 I C 2.666 178.748 176.117 -0.059 0.000 1.091 403 I CA 1.487 62.742 61.300 -0.075 0.000 1.368 403 I CB -0.256 37.705 38.000 -0.064 0.000 1.058 403 I HN 0.332 nan 8.210 nan 0.000 0.410 404 K N 1.464 121.829 120.400 -0.058 0.000 2.148 404 K HA -0.114 4.053 4.320 -0.255 0.000 0.204 404 K C 1.949 178.524 176.600 -0.042 0.000 1.050 404 K CA 1.445 57.707 56.287 -0.043 0.000 0.942 404 K CB -0.363 32.115 32.500 -0.037 0.000 0.724 404 K HN 0.277 nan 8.250 nan 0.000 0.446 405 I N 1.268 121.806 120.570 -0.052 0.000 2.202 405 I HA -0.212 3.805 4.170 -0.255 0.000 0.242 405 I C 2.598 178.689 176.117 -0.043 0.000 1.091 405 I CA 1.355 62.628 61.300 -0.046 0.000 1.368 405 I CB -0.235 37.732 38.000 -0.054 0.000 1.058 405 I HN 0.202 nan 8.210 nan 0.000 0.410 406 M N -0.102 119.469 119.600 -0.049 0.000 2.358 406 M HA -0.224 4.103 4.480 -0.255 0.000 0.264 406 M C 1.403 177.678 176.300 -0.043 0.000 1.064 406 M CA 1.451 56.723 55.300 -0.046 0.000 1.093 406 M CB -0.538 32.034 32.600 -0.047 0.000 1.401 406 M HN 0.134 nan 8.290 nan 0.000 0.440 407 D N -0.067 120.310 120.400 -0.039 0.000 2.363 407 D HA -0.068 4.419 4.640 -0.255 0.000 0.226 407 D C 1.376 177.658 176.300 -0.030 0.000 1.020 407 D CA 1.066 55.045 54.000 -0.033 0.000 0.892 407 D CB 0.266 41.048 40.800 -0.029 0.000 0.900 407 D HN 0.353 nan 8.370 nan 0.000 0.531 408 T N -2.299 112.237 114.554 -0.030 0.000 3.200 408 T HA 0.290 4.487 4.350 -0.255 0.000 0.284 408 T C 0.641 175.325 174.700 -0.026 0.000 1.009 408 T CA -0.611 61.474 62.100 -0.025 0.000 0.907 408 T CB -0.571 68.284 68.868 -0.021 0.000 1.120 408 T HN 0.201 nan 8.240 nan 0.000 0.534 409 I N 0.000 120.551 120.570 -0.031 0.000 2.984 409 I HA 0.000 4.017 4.170 -0.255 0.000 0.288 409 I CA 0.000 61.282 61.300 -0.031 0.000 1.566 409 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 409 I HN 0.000 nan 8.210 nan 0.000 0.494