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 3l44_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVKFTKSEAL HKEALEHIVG GVNSPSRSFK AVGGGAPIAX ERGKGAYFWD DATA SEQUENCE VDGNKYIDYL AAYGPIITGH AHPHITKAIT TAAENGVLYG TPTALEVKFA DATA SEQUENCE KXLKEAXPAL DKVRFVNSGT EAVXTTIRVA RAYTGRTKIX KFAGCYHGHS DATA SEQUENCE DLVLVAXXXX XXXLGTPDSA GVPQSIAQEV ITVPFNNVET LKEALDKWGH DATA SEQUENCE EVAAILVEPI VGNFGIVEPK PGFLEKVNEL VHEAGALVIY DEVITAFRFX DATA SEQUENCE YGGAQDLLGV TPDLTALGXV IGGGLPIGAY GGKKEIXEQV APLGPAYQAG DATA SEQUENCE TXAGNPASXA SGIACLEVLQ QEGLYEKLDE LGATLEKGIL EQAAKHNIDI DATA SEQUENCE TLNRLKGALT VYFTTNTIED YDAAQDTDGE XFGKFFKLXL QEGVNLAPSK DATA SEQUENCE YEAWFLTTEH TKEDIEYTIE AVGRAFAALA DN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.990 176.094 -0.173 0.000 1.182 2 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 2 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 3 V N 3.389 123.165 119.914 -0.231 0.000 2.389 3 V HA 0.353 4.468 4.120 -0.009 0.000 0.264 3 V C 0.031 175.701 176.094 -0.706 0.000 1.049 3 V CA -0.080 61.998 62.300 -0.369 0.000 0.932 3 V CB 0.707 32.360 31.823 -0.284 0.000 1.011 3 V HN 0.323 nan 8.190 nan 0.000 0.475 4 K N 4.113 124.160 120.400 -0.588 0.000 2.123 4 K HA 0.576 4.891 4.320 -0.009 0.000 0.259 4 K C -0.675 175.569 176.600 -0.593 0.000 0.960 4 K CA -0.430 55.509 56.287 -0.581 0.000 0.872 4 K CB 1.404 33.759 32.500 -0.243 0.000 1.079 4 K HN 0.503 nan 8.250 nan 0.000 0.440 5 F N 0.319 120.287 119.950 0.031 0.000 2.764 5 F HA 0.135 4.656 4.527 -0.009 0.000 0.310 5 F C 1.423 177.236 175.800 0.022 0.000 1.124 5 F CA -0.461 57.560 58.000 0.035 0.000 1.252 5 F CB 0.021 39.047 39.000 0.042 0.000 1.010 5 F HN 0.536 nan 8.300 nan 0.000 0.518 6 T N -0.082 114.542 114.554 0.116 0.000 2.624 6 T HA -0.270 4.075 4.350 -0.009 0.000 0.268 6 T C 2.070 176.820 174.700 0.083 0.000 1.041 6 T CA 1.841 63.990 62.100 0.082 0.000 1.159 6 T CB -0.063 68.827 68.868 0.037 0.000 0.863 6 T HN 0.275 nan 8.240 nan 0.000 0.434 7 K N 0.625 121.072 120.400 0.079 0.000 2.148 7 K HA 0.040 4.355 4.320 -0.009 0.000 0.204 7 K C 2.783 179.425 176.600 0.070 0.000 1.050 7 K CA 1.025 57.351 56.287 0.065 0.000 0.942 7 K CB -0.079 32.454 32.500 0.055 0.000 0.724 7 K HN 0.160 nan 8.250 nan 0.000 0.446 8 S N 1.186 116.942 115.700 0.093 0.000 2.383 8 S HA -0.134 4.331 4.470 -0.009 0.000 0.227 8 S C 1.620 176.247 174.600 0.045 0.000 1.026 8 S CA 1.208 59.437 58.200 0.048 0.000 0.981 8 S CB -0.091 63.120 63.200 0.018 0.000 0.818 8 S HN 0.332 nan 8.310 nan 0.000 0.472 9 E N 1.360 121.606 120.200 0.076 0.000 2.072 9 E HA -0.051 4.294 4.350 -0.009 0.000 0.191 9 E C 2.376 179.025 176.600 0.082 0.000 0.985 9 E CA 0.982 57.431 56.400 0.082 0.000 0.801 9 E CB -0.251 29.504 29.700 0.092 0.000 0.750 9 E HN 0.495 nan 8.360 nan 0.000 0.452 10 A N 1.124 123.982 122.820 0.062 0.000 1.902 10 A HA -0.172 4.143 4.320 -0.009 0.000 0.217 10 A C 2.163 179.771 177.584 0.040 0.000 1.181 10 A CA 1.061 53.124 52.037 0.044 0.000 0.623 10 A CB -0.550 18.471 19.000 0.036 0.000 0.818 10 A HN 0.221 nan 8.150 nan 0.000 0.443 11 L N -0.853 120.399 121.223 0.048 0.000 2.046 11 L HA -0.157 4.177 4.340 -0.009 0.000 0.208 11 L C 2.336 179.239 176.870 0.055 0.000 1.077 11 L CA 2.772 57.639 54.840 0.045 0.000 0.747 11 L CB -0.855 41.228 42.059 0.039 0.000 0.896 11 L HN 0.629 nan 8.230 nan 0.000 0.432 12 H N -0.265 118.783 119.070 -0.037 0.000 2.387 12 H HA -0.206 4.345 4.556 -0.009 0.000 0.299 12 H C 2.329 177.634 175.328 -0.039 0.000 1.090 12 H CA 2.268 58.284 56.048 -0.053 0.000 1.332 12 H CB 0.009 29.719 29.762 -0.086 0.000 1.386 12 H HN 0.369 nan 8.280 nan 0.000 0.516 13 K N -0.109 120.243 120.400 -0.079 0.000 2.063 13 K HA -0.218 4.097 4.320 -0.009 0.000 0.208 13 K C 2.199 178.715 176.600 -0.141 0.000 1.048 13 K CA 1.845 58.056 56.287 -0.127 0.000 0.928 13 K CB -0.017 32.461 32.500 -0.037 0.000 0.713 13 K HN 0.275 nan 8.250 nan 0.000 0.442 14 E N 0.316 120.472 120.200 -0.074 0.000 2.047 14 E HA -0.093 4.252 4.350 -0.009 0.000 0.191 14 E C 1.695 178.261 176.600 -0.056 0.000 0.987 14 E CA 1.475 57.851 56.400 -0.041 0.000 0.799 14 E CB -0.287 29.439 29.700 0.043 0.000 0.752 14 E HN 0.380 nan 8.360 nan 0.000 0.449 15 A N 0.840 123.633 122.820 -0.046 0.000 1.917 15 A HA -0.201 4.114 4.320 -0.009 0.000 0.219 15 A C 2.310 179.818 177.584 -0.126 0.000 1.182 15 A CA 1.676 53.694 52.037 -0.031 0.000 0.633 15 A CB -0.978 18.015 19.000 -0.012 0.000 0.819 15 A HN 0.373 nan 8.150 nan 0.000 0.448 16 L N -0.602 120.461 121.223 -0.266 0.000 2.129 16 L HA -0.258 4.076 4.340 -0.009 0.000 0.212 16 L C 2.480 179.218 176.870 -0.220 0.000 1.087 16 L CA 1.788 56.468 54.840 -0.266 0.000 0.757 16 L CB -0.624 41.236 42.059 -0.332 0.000 0.896 16 L HN 0.517 nan 8.230 nan 0.000 0.434 17 E N -1.318 118.691 120.200 -0.318 0.000 2.274 17 E HA -0.139 4.206 4.350 -0.009 0.000 0.194 17 E C 1.547 177.856 176.600 -0.484 0.000 0.996 17 E CA 0.710 56.835 56.400 -0.458 0.000 0.840 17 E CB 0.129 29.417 29.700 -0.687 0.000 0.772 17 E HN 0.643 nan 8.360 nan 0.000 0.491 18 H N -1.307 117.737 119.070 -0.043 0.000 3.091 18 H HA 0.311 4.862 4.556 -0.009 0.000 0.249 18 H C 0.544 175.858 175.328 -0.023 0.000 0.985 18 H CA 0.181 56.213 56.048 -0.028 0.000 1.177 18 H CB 1.398 31.146 29.762 -0.023 0.000 1.456 18 H HN -0.020 nan 8.280 nan 0.000 0.467 19 I N 1.753 122.360 120.570 0.062 0.000 2.498 19 I HA 0.165 4.330 4.170 -0.009 0.000 0.290 19 I C -0.114 176.003 176.117 0.001 0.000 1.032 19 I CA -0.992 60.329 61.300 0.035 0.000 1.073 19 I CB 3.237 41.260 38.000 0.038 0.000 1.251 19 I HN -0.283 nan 8.210 nan 0.000 0.426 20 V N 5.789 125.705 119.914 0.004 0.000 2.509 20 V HA 0.086 4.201 4.120 -0.009 0.000 0.297 20 V C 1.393 177.486 176.094 -0.000 0.000 1.014 20 V CA 1.343 63.641 62.300 -0.004 0.000 1.127 20 V CB 0.102 31.927 31.823 0.002 0.000 0.925 20 V HN 1.186 nan 8.190 nan 0.000 0.480 21 G N 4.099 112.895 108.800 -0.008 0.000 2.196 21 G HA2 -0.119 3.836 3.960 -0.009 0.000 0.268 21 G HA3 -0.119 3.836 3.960 -0.009 0.000 0.268 21 G C 1.177 176.106 174.900 0.048 0.000 0.975 21 G CA 0.622 45.733 45.100 0.018 0.000 0.648 21 G HN 2.341 nan 8.290 nan 0.000 0.538 22 G N -2.600 106.200 108.800 -0.000 0.000 2.148 22 G HA2 0.124 4.079 3.960 -0.009 0.000 0.254 22 G HA3 0.124 4.079 3.960 -0.009 0.000 0.254 22 G C 0.836 175.782 174.900 0.077 0.000 0.981 22 G CA 1.632 46.739 45.100 0.011 0.000 0.670 22 G HN 2.434 nan 8.290 nan 0.000 0.528 23 V N -4.292 115.653 119.914 0.052 0.000 3.114 23 V HA 0.774 4.888 4.120 -0.009 0.000 0.308 23 V C 0.448 176.551 176.094 0.014 0.000 1.168 23 V CA -0.500 61.821 62.300 0.035 0.000 1.015 23 V CB 1.683 33.523 31.823 0.028 0.000 1.050 23 V HN 0.007 nan 8.190 nan 0.000 0.433 24 N N 0.819 119.522 118.700 0.006 0.000 2.236 24 N HA 0.283 5.017 4.740 -0.009 0.000 0.196 24 N C 0.140 175.625 175.510 -0.042 0.000 1.114 24 N CA 0.496 53.540 53.050 -0.009 0.000 0.859 24 N CB 0.696 39.185 38.487 0.003 0.000 0.982 24 N HN 0.789 nan 8.380 nan 0.000 0.493 25 S N -0.350 115.321 115.700 -0.048 0.000 2.548 25 S HA 0.375 4.840 4.470 -0.009 0.000 0.276 25 S C -2.320 172.232 174.600 -0.079 0.000 1.129 25 S CA -1.607 56.535 58.200 -0.097 0.000 0.931 25 S CB 1.370 64.483 63.200 -0.146 0.000 1.068 25 S HN -0.212 nan 8.310 nan 0.000 0.480 26 P HA 0.015 nan 4.420 nan 0.000 0.222 26 P C 1.266 178.528 177.300 -0.064 0.000 1.147 26 P CA 0.754 63.822 63.100 -0.053 0.000 0.790 26 P CB 0.109 31.780 31.700 -0.048 0.000 0.780 27 S N -0.390 115.219 115.700 -0.152 0.000 2.420 27 S HA -0.158 4.307 4.470 -0.009 0.000 0.237 27 S C 1.709 176.309 174.600 0.000 0.000 1.023 27 S CA 1.204 59.289 58.200 -0.192 0.000 0.991 27 S CB -0.522 62.309 63.200 -0.615 0.000 0.792 27 S HN 0.286 nan 8.310 nan 0.000 0.488 28 R N 0.765 121.280 120.500 0.025 0.000 2.280 28 R HA 0.194 4.529 4.340 -0.009 0.000 0.195 28 R C 1.018 177.389 176.300 0.118 0.000 0.935 28 R CA -0.001 56.182 56.100 0.139 0.000 1.033 28 R CB 0.065 30.422 30.300 0.095 0.000 0.964 28 R HN 0.204 nan 8.270 nan 0.000 0.489 29 S N -0.019 115.728 115.700 0.078 0.000 2.579 29 S HA 0.013 4.477 4.470 -0.009 0.000 0.275 29 S C 0.378 175.119 174.600 0.235 0.000 1.345 29 S CA -0.447 57.796 58.200 0.071 0.000 1.031 29 S CB 0.410 63.641 63.200 0.052 0.000 0.892 29 S HN 0.140 nan 8.310 nan 0.000 0.529 30 F N 2.711 122.598 119.950 -0.105 0.000 2.693 30 F HA 0.313 4.835 4.527 -0.009 0.000 0.303 30 F C 1.845 177.597 175.800 -0.079 0.000 1.143 30 F CA -0.446 57.483 58.000 -0.118 0.000 1.389 30 F CB -0.778 38.154 39.000 -0.114 0.000 1.060 30 F HN 0.711 nan 8.300 nan 0.000 0.535 31 K N 0.747 121.216 120.400 0.115 0.000 2.063 31 K HA -0.172 4.143 4.320 -0.009 0.000 0.208 31 K C 2.091 178.713 176.600 0.037 0.000 1.048 31 K CA 1.382 57.709 56.287 0.067 0.000 0.928 31 K CB 0.012 32.545 32.500 0.055 0.000 0.713 31 K HN 0.227 nan 8.250 nan 0.000 0.442 32 A N 0.700 123.527 122.820 0.013 0.000 2.119 32 A HA -0.044 4.271 4.320 -0.009 0.000 0.217 32 A C 1.571 179.141 177.584 -0.023 0.000 1.153 32 A CA 1.265 53.299 52.037 -0.005 0.000 0.692 32 A CB -0.108 18.883 19.000 -0.014 0.000 0.799 32 A HN 0.259 nan 8.150 nan 0.000 0.458 33 V N -4.771 115.098 119.914 -0.075 0.000 3.043 33 V HA 0.646 4.761 4.120 -0.009 0.000 0.357 33 V C 0.882 176.960 176.094 -0.027 0.000 1.372 33 V CA 0.357 62.605 62.300 -0.086 0.000 1.214 33 V CB -0.738 30.878 31.823 -0.344 0.000 1.224 33 V HN 1.213 nan 8.190 nan 0.000 0.507 34 G N -1.386 107.423 108.800 0.014 0.000 2.184 34 G HA2 0.261 4.215 3.960 -0.009 0.000 0.206 34 G HA3 0.261 4.215 3.960 -0.009 0.000 0.206 34 G C 1.180 176.116 174.900 0.059 0.000 0.995 34 G CA 0.107 45.229 45.100 0.036 0.000 0.651 34 G HN 2.350 nan 8.290 nan 0.000 0.511 35 G N -1.057 107.793 108.800 0.083 0.000 2.627 35 G HA2 0.510 4.464 3.960 -0.009 0.000 0.214 35 G HA3 0.510 4.464 3.960 -0.009 0.000 0.214 35 G C 1.006 175.992 174.900 0.144 0.000 1.331 35 G CA 1.167 46.329 45.100 0.104 0.000 0.891 35 G HN 2.707 nan 8.290 nan 0.000 0.539 36 G N -2.020 106.828 108.800 0.081 0.000 2.603 36 G HA2 0.514 4.469 3.960 -0.009 0.000 0.686 36 G HA3 0.514 4.469 3.960 -0.009 0.000 0.686 36 G C 0.310 175.112 174.900 -0.162 0.000 1.286 36 G CA 0.842 45.964 45.100 0.037 0.000 0.871 36 G HN 2.665 nan 8.290 nan 0.000 0.568 37 A N 1.520 124.183 122.820 -0.262 0.000 2.440 37 A HA 0.717 5.031 4.320 -0.009 0.000 0.251 37 A C -1.251 175.789 177.584 -0.906 0.000 1.089 37 A CA -0.209 51.459 52.037 -0.615 0.000 0.779 37 A CB -0.092 18.748 19.000 -0.268 0.000 1.022 37 A HN 0.740 nan 8.150 nan 0.000 0.492 38 P HA 0.209 nan 4.420 nan 0.000 0.274 38 P C -0.457 176.308 177.300 -0.892 0.000 1.237 38 P CA -0.353 61.748 63.100 -1.665 0.000 0.793 38 P CB 0.387 31.503 31.700 -0.972 0.000 0.977 39 I N 0.685 120.834 120.570 -0.701 0.000 2.396 39 I HA 0.261 4.426 4.170 -0.009 0.000 0.289 39 I C 1.088 177.060 176.117 -0.241 0.000 1.056 39 I CA -0.617 60.493 61.300 -0.316 0.000 1.365 39 I CB -0.362 37.513 38.000 -0.208 0.000 1.407 39 I HN 0.386 nan 8.210 nan 0.000 0.509 43 R N -0.602 120.016 120.500 0.197 0.000 2.629 43 R HA 0.690 5.024 4.340 -0.009 0.000 0.266 43 R C -1.324 175.228 176.300 0.419 0.000 1.051 43 R CA -0.328 55.908 56.100 0.227 0.000 0.895 43 R CB 1.593 31.959 30.300 0.110 0.000 1.246 43 R HN 0.107 nan 8.270 nan 0.000 0.459 44 G N 2.380 111.331 108.800 0.251 0.000 2.566 44 G HA2 0.510 4.464 3.960 -0.009 0.000 0.311 44 G HA3 0.510 4.464 3.960 -0.009 0.000 0.311 44 G C -1.639 173.415 174.900 0.257 0.000 1.322 44 G CA -0.440 44.700 45.100 0.067 0.000 0.969 44 G HN 0.416 nan 8.290 nan 0.000 0.490 45 K N 1.930 122.569 120.400 0.398 0.000 2.615 45 K HA 0.529 4.844 4.320 -0.009 0.000 0.249 45 K C 0.759 177.478 176.600 0.199 0.000 0.977 45 K CA 0.249 56.731 56.287 0.325 0.000 0.833 45 K CB 1.262 33.990 32.500 0.380 0.000 1.208 45 K HN 1.414 nan 8.250 nan 0.000 0.443 46 G N 2.940 111.778 108.800 0.062 0.000 2.622 46 G HA2 -0.431 3.524 3.960 -0.009 0.000 0.307 46 G HA3 -0.431 3.524 3.960 -0.009 0.000 0.307 46 G C 0.705 175.425 174.900 -0.300 0.000 1.226 46 G CA 0.467 45.491 45.100 -0.127 0.000 0.997 46 G HN 0.856 nan 8.290 nan 0.000 0.551 47 A N -0.802 121.605 122.820 -0.688 0.000 2.235 47 A HA 0.539 4.854 4.320 -0.009 0.000 0.208 47 A C 0.453 177.547 177.584 -0.818 0.000 1.172 47 A CA 1.303 52.729 52.037 -1.018 0.000 0.786 47 A CB -0.167 17.863 19.000 -1.615 0.000 0.804 47 A HN 0.749 nan 8.150 nan 0.000 0.479 48 Y N -1.822 118.326 120.300 -0.254 0.000 2.446 48 Y HA 0.638 5.183 4.550 -0.009 0.000 0.338 48 Y C -0.301 175.416 175.900 -0.305 0.000 1.055 48 Y CA -1.856 56.023 58.100 -0.369 0.000 1.101 48 Y CB 0.822 38.929 38.460 -0.589 0.000 1.221 48 Y HN 0.125 nan 8.280 nan 0.000 0.460 49 F N 1.598 121.445 119.950 -0.171 0.000 2.492 49 F HA 0.458 4.979 4.527 -0.010 0.000 0.327 49 F C -0.650 175.021 175.800 -0.216 0.000 1.079 49 F CA -0.918 57.033 58.000 -0.082 0.000 0.967 49 F CB 1.494 40.501 39.000 0.011 0.000 1.169 49 F HN 0.319 nan 8.300 nan 0.000 0.472 50 W N 3.235 124.744 121.300 0.348 0.000 2.587 50 W HA 0.191 4.848 4.660 -0.005 0.000 0.324 50 W C -0.753 175.854 176.519 0.146 0.000 1.040 50 W CA -0.834 56.636 57.345 0.208 0.000 1.222 50 W CB 1.870 31.390 29.460 0.100 0.000 1.381 50 W HN 0.509 nan 8.180 nan 0.000 0.483 51 D N -0.572 120.051 120.400 0.371 0.000 2.478 51 D HA 0.137 4.772 4.640 -0.009 0.000 0.269 51 D C 1.109 177.516 176.300 0.178 0.000 1.232 51 D CA -0.464 53.670 54.000 0.223 0.000 1.059 51 D CB 0.204 41.180 40.800 0.293 0.000 1.104 51 D HN 0.125 nan 8.370 nan 0.000 0.566 52 V N -3.127 116.854 119.914 0.112 0.000 2.970 52 V HA -0.040 4.075 4.120 -0.009 0.000 0.260 52 V C 0.838 176.984 176.094 0.088 0.000 1.100 52 V CA 1.342 63.692 62.300 0.083 0.000 1.122 52 V CB -0.627 31.226 31.823 0.051 0.000 0.721 52 V HN 0.417 nan 8.190 nan 0.000 0.483 53 D N 0.836 121.306 120.400 0.116 0.000 2.339 53 D HA 0.242 4.877 4.640 -0.009 0.000 0.217 53 D C 1.837 178.181 176.300 0.075 0.000 1.050 53 D CA 1.037 55.088 54.000 0.085 0.000 0.856 53 D CB 0.805 41.658 40.800 0.089 0.000 0.922 53 D HN 0.715 nan 8.370 nan 0.000 0.518 54 G N 1.399 110.272 108.800 0.121 0.000 2.176 54 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.253 54 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.253 54 G C 0.277 175.274 174.900 0.161 0.000 0.979 54 G CA -0.418 44.769 45.100 0.145 0.000 0.641 54 G HN 0.213 nan 8.290 nan 0.000 0.530 55 N N 0.860 119.604 118.700 0.072 0.000 2.513 55 N HA 0.292 5.027 4.740 -0.009 0.000 0.268 55 N C 0.153 175.492 175.510 -0.284 0.000 1.180 55 N CA 0.339 53.307 53.050 -0.137 0.000 0.948 55 N CB 1.286 39.630 38.487 -0.238 0.000 1.083 55 N HN 0.547 nan 8.380 nan 0.000 0.455 56 K N 2.170 122.274 120.400 -0.493 0.000 2.156 56 K HA 0.293 4.608 4.320 -0.009 0.000 0.271 56 K C -1.297 174.851 176.600 -0.752 0.000 0.995 56 K CA -0.378 55.457 56.287 -0.753 0.000 0.890 56 K CB 0.565 32.639 32.500 -0.710 0.000 1.073 56 K HN 0.410 nan 8.250 nan 0.000 0.454 57 Y N 2.749 122.837 120.300 -0.355 0.000 2.477 57 Y HA 0.368 4.913 4.550 -0.009 0.000 0.347 57 Y C -0.042 175.810 175.900 -0.080 0.000 0.981 57 Y CA -1.033 56.985 58.100 -0.136 0.000 1.033 57 Y CB 1.455 39.922 38.460 0.012 0.000 1.245 57 Y HN 0.352 nan 8.280 nan 0.000 0.455 58 I N 2.670 123.330 120.570 0.150 0.000 2.452 58 I HA 0.059 4.223 4.170 -0.009 0.000 0.287 58 I C -0.348 175.781 176.117 0.021 0.000 1.079 58 I CA 0.226 61.584 61.300 0.097 0.000 1.387 58 I CB 0.408 38.496 38.000 0.146 0.000 1.404 58 I HN 0.570 nan 8.210 nan 0.000 0.522 59 D N 5.402 125.714 120.400 -0.146 0.000 2.198 59 D HA 0.214 4.849 4.640 -0.009 0.000 0.245 59 D C -0.282 175.866 176.300 -0.253 0.000 1.079 59 D CA 0.022 53.965 54.000 -0.095 0.000 0.854 59 D CB 0.799 41.482 40.800 -0.195 0.000 1.148 59 D HN 0.319 nan 8.370 nan 0.000 0.456 60 Y N 2.433 122.790 120.300 0.094 0.000 2.500 60 Y HA 0.158 4.703 4.550 -0.008 0.000 0.246 60 Y C 1.411 177.355 175.900 0.074 0.000 1.146 60 Y CA -0.331 57.811 58.100 0.071 0.000 1.230 60 Y CB 0.343 38.787 38.460 -0.027 0.000 1.214 60 Y HN 0.375 nan 8.280 nan 0.000 0.526 61 L N 1.137 122.450 121.223 0.151 0.000 2.056 61 L HA 0.113 4.448 4.340 -0.009 0.000 0.207 61 L C 1.805 178.748 176.870 0.121 0.000 1.078 61 L CA 1.859 56.742 54.840 0.070 0.000 0.749 61 L CB -0.640 41.435 42.059 0.028 0.000 0.901 61 L HN 0.159 nan 8.230 nan 0.000 0.433 62 A N -0.825 122.041 122.820 0.076 0.000 2.826 62 A HA -0.025 4.290 4.320 -0.009 0.000 0.274 62 A C 1.258 178.842 177.584 0.000 0.000 1.443 62 A CA 1.087 53.113 52.037 -0.019 0.000 0.833 62 A CB -2.447 16.545 19.000 -0.012 0.000 1.023 62 A HN 2.135 nan 8.150 nan 0.000 0.600 63 A N -3.031 119.843 122.820 0.089 0.000 2.745 63 A HA -0.028 4.287 4.320 -0.009 0.000 0.296 63 A C 0.859 178.605 177.584 0.271 0.000 1.500 63 A CA 1.620 53.771 52.037 0.191 0.000 0.766 63 A CB -2.478 16.651 19.000 0.215 0.000 1.030 63 A HN 2.121 nan 8.150 nan 0.000 0.489 64 Y N -4.214 116.195 120.300 0.180 0.000 4.177 64 Y HA -0.155 4.390 4.550 -0.009 0.000 0.227 64 Y C 1.944 177.906 175.900 0.104 0.000 1.154 64 Y CA 2.024 60.247 58.100 0.205 0.000 1.887 64 Y CB -1.534 37.011 38.460 0.142 0.000 1.594 64 Y HN 2.188 nan 8.280 nan 0.000 0.668 65 G N -3.501 105.246 108.800 -0.088 0.000 3.006 65 G HA2 -0.154 3.800 3.960 -0.009 0.000 0.195 65 G HA3 -0.154 3.800 3.960 -0.009 0.000 0.195 65 G C -1.139 173.519 174.900 -0.404 0.000 1.034 65 G CA 0.028 44.811 45.100 -0.528 0.000 0.807 65 G HN 0.243 nan 8.290 nan 0.000 0.469 66 P HA 0.260 nan 4.420 nan 0.000 0.227 66 P C 0.597 177.810 177.300 -0.144 0.000 1.161 66 P CA 0.373 63.408 63.100 -0.108 0.000 0.788 66 P CB 0.265 31.958 31.700 -0.012 0.000 0.822 67 I N 0.796 121.259 120.570 -0.179 0.000 2.379 67 I HA 0.114 4.279 4.170 -0.009 0.000 0.290 67 I C 1.421 177.419 176.117 -0.198 0.000 1.063 67 I CA 0.175 61.362 61.300 -0.189 0.000 1.351 67 I CB 0.559 38.396 38.000 -0.271 0.000 1.410 67 I HN -0.020 nan 8.210 nan 0.000 0.505 68 I N 4.290 124.770 120.570 -0.150 0.000 4.730 68 I HA -0.054 4.111 4.170 -0.009 0.000 0.332 68 I C 1.474 177.532 176.117 -0.098 0.000 1.299 68 I CA 0.403 61.632 61.300 -0.119 0.000 1.294 68 I CB 0.623 38.564 38.000 -0.098 0.000 1.317 68 I HN 0.619 nan 8.210 nan 0.000 0.457 69 T N -1.224 113.273 114.554 -0.095 0.000 3.163 69 T HA 0.519 4.864 4.350 -0.009 0.000 0.252 69 T C 0.959 175.665 174.700 0.011 0.000 1.056 69 T CA 0.226 62.294 62.100 -0.053 0.000 0.947 69 T CB -0.146 68.643 68.868 -0.131 0.000 1.016 69 T HN 0.543 nan 8.240 nan 0.000 0.554 70 G N 1.450 110.190 108.800 -0.101 0.000 2.829 70 G HA2 -0.163 3.792 3.960 -0.009 0.000 0.628 70 G HA3 -0.163 3.792 3.960 -0.009 0.000 0.628 70 G C -0.820 173.965 174.900 -0.192 0.000 1.412 70 G CA -0.930 44.058 45.100 -0.185 0.000 0.864 70 G HN 0.609 nan 8.290 nan 0.000 0.544 71 H N 0.300 119.321 119.070 -0.083 0.000 2.803 71 H HA 0.452 5.003 4.556 -0.008 0.000 0.330 71 H C 1.311 176.648 175.328 0.016 0.000 1.057 71 H CA 1.231 57.256 56.048 -0.039 0.000 1.458 71 H CB 0.853 30.576 29.762 -0.064 0.000 1.470 71 H HN 2.069 nan 8.280 nan 0.000 0.560 72 A N 2.709 125.624 122.820 0.158 0.000 2.739 72 A HA -0.225 4.089 4.320 -0.009 0.000 0.296 72 A C 0.483 178.122 177.584 0.093 0.000 1.488 72 A CA 0.740 52.844 52.037 0.113 0.000 0.746 72 A CB -2.500 16.561 19.000 0.101 0.000 1.047 72 A HN 0.843 nan 8.150 nan 0.000 0.477 73 H N 1.166 120.248 119.070 0.020 0.000 2.964 73 H HA 0.167 4.718 4.556 -0.008 0.000 0.328 73 H C -1.002 174.346 175.328 0.033 0.000 1.030 73 H CA -0.404 55.655 56.048 0.018 0.000 1.445 73 H CB 0.970 30.738 29.762 0.010 0.000 1.449 73 H HN 0.292 nan 8.280 nan 0.000 0.581 74 P HA -0.181 nan 4.420 nan 0.000 0.218 74 P C 1.230 178.634 177.300 0.174 0.000 1.148 74 P CA 1.419 64.537 63.100 0.030 0.000 0.822 74 P CB 0.179 31.846 31.700 -0.055 0.000 0.784 75 H N -0.194 119.061 119.070 0.308 0.000 2.389 75 H HA 0.002 4.553 4.556 -0.009 0.000 0.299 75 H C 1.984 177.359 175.328 0.077 0.000 1.081 75 H CA 1.365 57.520 56.048 0.179 0.000 1.345 75 H CB -0.736 29.126 29.762 0.166 0.000 1.393 75 H HN 0.013 nan 8.280 nan 0.000 0.520 76 I N -0.808 119.834 120.570 0.119 0.000 2.233 76 I HA -0.210 3.955 4.170 -0.009 0.000 0.243 76 I C 2.200 178.298 176.117 -0.031 0.000 1.093 76 I CA 1.323 62.615 61.300 -0.014 0.000 1.380 76 I CB -0.329 37.681 38.000 0.018 0.000 1.067 76 I HN 0.258 nan 8.210 nan 0.000 0.413 77 T N 1.531 116.098 114.554 0.021 0.000 2.665 77 T HA -0.246 4.099 4.350 -0.009 0.000 0.268 77 T C 1.823 176.504 174.700 -0.033 0.000 1.035 77 T CA 2.046 64.146 62.100 0.001 0.000 1.151 77 T CB -0.309 68.570 68.868 0.018 0.000 0.862 77 T HN 0.461 nan 8.240 nan 0.000 0.438 78 K N 1.574 121.946 120.400 -0.046 0.000 2.147 78 K HA 0.100 4.415 4.320 -0.009 0.000 0.205 78 K C 2.448 178.989 176.600 -0.099 0.000 1.049 78 K CA 1.309 57.556 56.287 -0.067 0.000 0.936 78 K CB -0.353 32.108 32.500 -0.065 0.000 0.722 78 K HN 0.266 nan 8.250 nan 0.000 0.446 79 A N 1.770 124.503 122.820 -0.145 0.000 1.898 79 A HA -0.021 4.294 4.320 -0.009 0.000 0.216 79 A C 2.185 179.698 177.584 -0.118 0.000 1.181 79 A CA 1.297 53.239 52.037 -0.158 0.000 0.620 79 A CB -0.551 18.321 19.000 -0.213 0.000 0.819 79 A HN 0.340 nan 8.150 nan 0.000 0.442 80 I N -0.479 120.032 120.570 -0.098 0.000 2.226 80 I HA -0.212 3.953 4.170 -0.009 0.000 0.245 80 I C 2.546 178.625 176.117 -0.062 0.000 1.100 80 I CA 1.691 62.944 61.300 -0.079 0.000 1.374 80 I CB -0.699 37.266 38.000 -0.057 0.000 1.057 80 I HN 0.244 nan 8.210 nan 0.000 0.413 81 T N 0.045 114.568 114.554 -0.052 0.000 2.708 81 T HA -0.162 4.183 4.350 -0.009 0.000 0.266 81 T C 1.938 176.614 174.700 -0.040 0.000 1.037 81 T CA 2.052 64.129 62.100 -0.038 0.000 1.146 81 T CB -0.366 68.484 68.868 -0.031 0.000 0.865 81 T HN 0.342 nan 8.240 nan 0.000 0.435 82 T N 2.027 116.552 114.554 -0.049 0.000 2.720 82 T HA -0.085 4.260 4.350 -0.009 0.000 0.268 82 T C 2.355 177.030 174.700 -0.041 0.000 1.037 82 T CA 1.253 63.328 62.100 -0.043 0.000 1.144 82 T CB -0.568 68.269 68.868 -0.053 0.000 0.864 82 T HN 0.434 nan 8.240 nan 0.000 0.444 83 A N 1.347 124.128 122.820 -0.064 0.000 1.902 83 A HA 0.126 4.441 4.320 -0.009 0.000 0.217 83 A C 2.640 180.190 177.584 -0.056 0.000 1.181 83 A CA 1.897 53.888 52.037 -0.077 0.000 0.623 83 A CB -1.086 17.845 19.000 -0.116 0.000 0.818 83 A HN 0.518 nan 8.150 nan 0.000 0.443 84 A N -0.096 122.697 122.820 -0.046 0.000 1.902 84 A HA -0.164 4.151 4.320 -0.009 0.000 0.217 84 A C 1.866 179.445 177.584 -0.008 0.000 1.181 84 A CA 1.601 53.621 52.037 -0.028 0.000 0.623 84 A CB -0.568 18.418 19.000 -0.025 0.000 0.818 84 A HN 0.634 nan 8.150 nan 0.000 0.443 85 E N -0.297 119.899 120.200 -0.007 0.000 2.204 85 E HA -0.174 4.171 4.350 -0.009 0.000 0.195 85 E C 1.080 177.693 176.600 0.022 0.000 0.990 85 E CA 1.335 57.737 56.400 0.004 0.000 0.821 85 E CB -0.233 29.466 29.700 -0.003 0.000 0.750 85 E HN 0.757 nan 8.360 nan 0.000 0.477 86 N N -0.587 118.132 118.700 0.032 0.000 2.236 86 N HA 0.147 4.882 4.740 -0.009 0.000 0.196 86 N C -0.490 175.120 175.510 0.167 0.000 1.114 86 N CA 0.194 53.291 53.050 0.079 0.000 0.859 86 N CB 1.476 40.010 38.487 0.079 0.000 0.982 86 N HN 0.102 nan 8.380 nan 0.000 0.493 87 G N 0.283 109.151 108.800 0.114 0.000 3.225 87 G HA2 -0.170 3.785 3.960 -0.009 0.000 0.686 87 G HA3 -0.170 3.785 3.960 -0.009 0.000 0.686 87 G C 0.302 175.185 174.900 -0.030 0.000 1.105 87 G CA -0.309 44.887 45.100 0.160 0.000 0.831 87 G HN 0.217 nan 8.290 nan 0.000 0.578 88 V N -0.233 119.636 119.914 -0.075 0.000 3.650 88 V HA 0.714 4.829 4.120 -0.009 0.000 0.271 88 V C 0.677 176.628 176.094 -0.238 0.000 1.281 88 V CA 1.242 63.441 62.300 -0.168 0.000 1.120 88 V CB 0.582 32.351 31.823 -0.090 0.000 0.856 88 V HN 1.713 nan 8.190 nan 0.000 0.443 89 L N -0.329 120.780 121.223 -0.191 0.000 2.580 89 L HA 0.615 4.950 4.340 -0.009 0.000 0.266 89 L C -0.354 176.564 176.870 0.079 0.000 0.955 89 L CA -0.383 54.387 54.840 -0.118 0.000 0.886 89 L CB 1.878 43.921 42.059 -0.027 0.000 1.263 89 L HN 0.031 nan 8.230 nan 0.000 0.406 90 Y N 2.761 123.055 120.300 -0.009 0.000 2.607 90 Y HA 0.465 5.010 4.550 -0.009 0.000 0.276 90 Y C 1.849 177.750 175.900 0.001 0.000 1.117 90 Y CA -0.090 58.006 58.100 -0.006 0.000 1.273 90 Y CB -0.178 38.276 38.460 -0.010 0.000 1.282 90 Y HN 0.706 nan 8.280 nan 0.000 0.514 91 G N 1.105 110.003 108.800 0.163 0.000 2.143 91 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.248 91 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.248 91 G C 0.264 175.223 174.900 0.098 0.000 0.991 91 G CA 0.687 45.848 45.100 0.102 0.000 0.689 91 G HN 0.588 nan 8.290 nan 0.000 0.522 92 T N -2.635 111.998 114.554 0.132 0.000 2.887 92 T HA 0.775 5.120 4.350 -0.009 0.000 0.292 92 T C -2.700 172.064 174.700 0.107 0.000 1.087 92 T CA -1.402 60.757 62.100 0.098 0.000 1.009 92 T CB 2.699 71.612 68.868 0.075 0.000 1.203 92 T HN 0.037 nan 8.240 nan 0.000 0.518 93 P HA 0.447 nan 4.420 nan 0.000 0.272 93 P C -0.374 176.981 177.300 0.092 0.000 1.240 93 P CA -0.165 62.977 63.100 0.070 0.000 0.791 93 P CB 0.402 32.133 31.700 0.052 0.000 0.978 94 T N -4.190 110.409 114.554 0.074 0.000 2.821 94 T HA 0.612 4.957 4.350 -0.009 0.000 0.306 94 T C 0.638 175.368 174.700 0.050 0.000 1.313 94 T CA -0.282 61.869 62.100 0.086 0.000 1.012 94 T CB 1.297 70.219 68.868 0.091 0.000 1.298 94 T HN 0.192 nan 8.240 nan 0.000 0.502 95 A N 0.351 123.200 122.820 0.048 0.000 2.014 95 A HA 0.202 4.517 4.320 -0.009 0.000 0.218 95 A C 2.158 179.759 177.584 0.027 0.000 1.163 95 A CA 0.827 52.886 52.037 0.037 0.000 0.652 95 A CB -0.990 18.030 19.000 0.034 0.000 0.808 95 A HN 0.803 nan 8.150 nan 0.000 0.449 96 L N -0.679 120.546 121.223 0.003 0.000 2.083 96 L HA -0.207 4.128 4.340 -0.009 0.000 0.209 96 L C 2.528 179.386 176.870 -0.020 0.000 1.083 96 L CA 1.611 56.434 54.840 -0.028 0.000 0.752 96 L CB -0.622 41.382 42.059 -0.092 0.000 0.899 96 L HN 0.504 nan 8.230 nan 0.000 0.433 97 E N -0.395 119.781 120.200 -0.039 0.000 2.085 97 E HA -0.201 4.144 4.350 -0.009 0.000 0.194 97 E C 2.231 178.895 176.600 0.106 0.000 0.994 97 E CA 1.341 57.718 56.400 -0.038 0.000 0.801 97 E CB -0.069 29.620 29.700 -0.018 0.000 0.743 97 E HN 0.271 nan 8.360 nan 0.000 0.453 98 V N 1.509 121.476 119.914 0.088 0.000 2.358 98 V HA -0.262 3.853 4.120 -0.009 0.000 0.246 98 V C 2.361 178.525 176.094 0.115 0.000 1.047 98 V CA 1.836 64.195 62.300 0.099 0.000 1.035 98 V CB -0.433 31.430 31.823 0.066 0.000 0.658 98 V HN 0.206 nan 8.190 nan 0.000 0.452 99 K N -0.487 119.979 120.400 0.110 0.000 2.026 99 K HA -0.226 4.089 4.320 -0.009 0.000 0.208 99 K C 2.186 178.917 176.600 0.218 0.000 1.048 99 K CA 1.906 58.270 56.287 0.128 0.000 0.929 99 K CB -0.302 32.253 32.500 0.093 0.000 0.713 99 K HN 0.330 nan 8.250 nan 0.000 0.439 100 F N 1.448 121.420 119.950 0.038 0.000 2.146 100 F HA -0.016 4.506 4.527 -0.008 0.000 0.298 100 F C 2.087 178.014 175.800 0.213 0.000 1.096 100 F CA 0.915 58.964 58.000 0.082 0.000 1.275 100 F CB -0.832 38.151 39.000 -0.028 0.000 1.008 100 F HN 0.132 nan 8.300 nan 0.000 0.480 101 A N 0.421 123.404 122.820 0.272 0.000 1.917 101 A HA -0.181 4.134 4.320 -0.009 0.000 0.219 101 A C 1.725 179.324 177.584 0.025 0.000 1.182 101 A CA 1.128 53.238 52.037 0.122 0.000 0.633 101 A CB -0.733 18.362 19.000 0.159 0.000 0.819 101 A HN 0.367 nan 8.150 nan 0.000 0.448 105 K N 1.072 121.454 120.400 -0.031 0.000 2.148 105 K HA -0.176 4.139 4.320 -0.009 0.000 0.204 105 K C 1.688 178.298 176.600 0.016 0.000 1.050 105 K CA 1.798 58.071 56.287 -0.023 0.000 0.942 105 K CB 0.107 32.591 32.500 -0.027 0.000 0.724 105 K HN 0.302 nan 8.250 nan 0.000 0.446 106 E N 1.010 121.245 120.200 0.058 0.000 2.072 106 E HA -0.094 4.251 4.350 -0.009 0.000 0.191 106 E C 0.550 177.222 176.600 0.121 0.000 0.985 106 E CA 0.517 56.974 56.400 0.095 0.000 0.801 106 E CB 0.103 29.884 29.700 0.135 0.000 0.750 106 E HN 0.264 nan 8.360 nan 0.000 0.452 110 A N 0.746 123.537 122.820 -0.049 0.000 2.206 110 A HA 0.266 4.581 4.320 -0.009 0.000 0.211 110 A C 0.930 178.471 177.584 -0.072 0.000 1.158 110 A CA 0.305 52.306 52.037 -0.060 0.000 0.761 110 A CB -0.502 18.456 19.000 -0.070 0.000 0.801 110 A HN 0.278 nan 8.150 nan 0.000 0.473 111 L N 0.827 122.006 121.223 -0.073 0.000 2.295 111 L HA 0.180 4.515 4.340 -0.009 0.000 0.288 111 L C 0.137 176.959 176.870 -0.081 0.000 1.079 111 L CA -0.746 54.040 54.840 -0.090 0.000 0.830 111 L CB 0.698 42.692 42.059 -0.109 0.000 1.200 111 L HN 0.153 nan 8.230 nan 0.000 0.438 112 D N 2.007 122.359 120.400 -0.080 0.000 2.137 112 D HA 0.007 4.642 4.640 -0.009 0.000 0.202 112 D C 0.455 176.710 176.300 -0.075 0.000 0.970 112 D CA 1.420 55.380 54.000 -0.066 0.000 0.837 112 D CB 0.378 41.142 40.800 -0.060 0.000 0.981 112 D HN 0.402 nan 8.370 nan 0.000 0.475 113 K N -0.585 119.754 120.400 -0.102 0.000 2.477 113 K HA 0.537 4.851 4.320 -0.009 0.000 0.255 113 K C -1.080 175.397 176.600 -0.206 0.000 0.952 113 K CA -0.823 55.388 56.287 -0.127 0.000 0.826 113 K CB 3.551 35.987 32.500 -0.105 0.000 1.331 113 K HN -0.165 nan 8.250 nan 0.000 0.437 114 V N -1.585 118.165 119.914 -0.273 0.000 3.040 114 V HA 0.730 4.845 4.120 -0.009 0.000 0.312 114 V C -1.031 174.734 176.094 -0.548 0.000 1.115 114 V CA -1.003 61.019 62.300 -0.463 0.000 0.998 114 V CB 2.087 33.590 31.823 -0.533 0.000 1.042 114 V HN 0.598 nan 8.190 nan 0.000 0.433 115 R N 1.340 121.336 120.500 -0.840 0.000 2.744 115 R HA 0.638 4.973 4.340 -0.009 0.000 0.279 115 R C -1.769 174.147 176.300 -0.640 0.000 0.977 115 R CA -0.425 55.281 56.100 -0.657 0.000 0.906 115 R CB 2.332 32.222 30.300 -0.682 0.000 1.197 115 R HN 0.776 nan 8.270 nan 0.000 0.463 116 F N 0.994 120.867 119.950 -0.128 0.000 2.425 116 F HA 0.491 5.013 4.527 -0.008 0.000 0.331 116 F C 0.904 176.733 175.800 0.049 0.000 1.085 116 F CA -0.453 57.535 58.000 -0.019 0.000 1.028 116 F CB 1.517 40.528 39.000 0.019 0.000 1.177 116 F HN 0.215 nan 8.300 nan 0.000 0.487 117 V N -0.365 119.709 119.914 0.268 0.000 3.087 117 V HA 0.537 4.652 4.120 -0.009 0.000 0.311 117 V C -0.406 175.792 176.094 0.174 0.000 1.333 117 V CA -0.881 61.537 62.300 0.196 0.000 1.054 117 V CB 1.829 33.760 31.823 0.180 0.000 1.123 117 V HN 0.670 nan 8.190 nan 0.000 0.473 118 N N 0.415 119.189 118.700 0.123 0.000 2.254 118 N HA 0.343 5.078 4.740 -0.009 0.000 0.190 118 N C 0.015 175.588 175.510 0.105 0.000 1.107 118 N CA 0.640 53.754 53.050 0.106 0.000 0.869 118 N CB 0.525 39.061 38.487 0.082 0.000 0.983 118 N HN 0.946 nan 8.380 nan 0.000 0.487 119 S N -2.789 112.973 115.700 0.103 0.000 2.588 119 S HA 0.488 4.953 4.470 -0.009 0.000 0.269 119 S C 0.884 175.538 174.600 0.090 0.000 1.157 119 S CA -0.641 57.620 58.200 0.102 0.000 0.824 119 S CB 1.007 64.267 63.200 0.101 0.000 1.126 119 S HN -0.014 nan 8.310 nan 0.000 0.464 120 G N 0.793 109.652 108.800 0.098 0.000 2.422 120 G HA2 -0.058 3.897 3.960 -0.009 0.000 0.218 120 G HA3 -0.058 3.897 3.960 -0.009 0.000 0.218 120 G C 1.060 175.974 174.900 0.023 0.000 1.146 120 G CA 1.511 46.659 45.100 0.080 0.000 0.769 120 G HN 0.774 nan 8.290 nan 0.000 0.547 121 T N 0.792 115.343 114.554 -0.006 0.000 2.746 121 T HA -0.082 4.262 4.350 -0.009 0.000 0.267 121 T C 2.201 176.829 174.700 -0.120 0.000 1.039 121 T CA 1.556 63.582 62.100 -0.122 0.000 1.142 121 T CB -0.150 68.536 68.868 -0.302 0.000 0.866 121 T HN 0.478 nan 8.240 nan 0.000 0.444 122 E N 0.785 120.944 120.200 -0.068 0.000 2.072 122 E HA -0.023 4.322 4.350 -0.009 0.000 0.191 122 E C 2.583 179.138 176.600 -0.075 0.000 0.985 122 E CA 0.863 57.228 56.400 -0.058 0.000 0.801 122 E CB -0.188 29.511 29.700 -0.002 0.000 0.750 122 E HN 0.464 nan 8.360 nan 0.000 0.452 123 A N 1.428 124.235 122.820 -0.021 0.000 1.877 123 A HA -0.091 4.224 4.320 -0.009 0.000 0.216 123 A C 1.691 179.198 177.584 -0.128 0.000 1.186 123 A CA 0.763 52.788 52.037 -0.021 0.000 0.620 123 A CB -0.633 18.421 19.000 0.090 0.000 0.822 123 A HN 0.059 nan 8.150 nan 0.000 0.443 127 T N 1.568 115.876 114.554 -0.410 0.000 2.833 127 T HA 0.081 4.426 4.350 -0.009 0.000 0.269 127 T C 1.868 176.470 174.700 -0.165 0.000 1.054 127 T CA 1.064 63.006 62.100 -0.263 0.000 1.135 127 T CB -0.548 68.224 68.868 -0.160 0.000 0.869 127 T HN 0.395 nan 8.240 nan 0.000 0.466 128 I N 0.888 121.363 120.570 -0.158 0.000 2.202 128 I HA -0.096 4.069 4.170 -0.009 0.000 0.242 128 I C 3.142 179.205 176.117 -0.090 0.000 1.091 128 I CA 1.359 62.589 61.300 -0.117 0.000 1.368 128 I CB -0.358 37.571 38.000 -0.120 0.000 1.058 128 I HN 0.175 nan 8.210 nan 0.000 0.410 129 R N 0.688 121.127 120.500 -0.101 0.000 2.080 129 R HA -0.175 4.159 4.340 -0.009 0.000 0.236 129 R C 2.306 178.582 176.300 -0.040 0.000 1.137 129 R CA 1.884 57.945 56.100 -0.064 0.000 0.943 129 R CB -0.274 29.987 30.300 -0.065 0.000 0.846 129 R HN 0.152 nan 8.270 nan 0.000 0.431 130 V N 0.990 120.866 119.914 -0.063 0.000 2.332 130 V HA -0.261 3.854 4.120 -0.009 0.000 0.248 130 V C 2.476 178.585 176.094 0.025 0.000 1.055 130 V CA 1.957 64.249 62.300 -0.015 0.000 1.038 130 V CB -0.811 30.992 31.823 -0.034 0.000 0.651 130 V HN 0.566 nan 8.190 nan 0.000 0.450 131 A N 0.093 122.907 122.820 -0.010 0.000 1.877 131 A HA -0.207 4.108 4.320 -0.009 0.000 0.216 131 A C 2.392 180.011 177.584 0.058 0.000 1.186 131 A CA 1.692 53.741 52.037 0.019 0.000 0.620 131 A CB -0.468 18.518 19.000 -0.022 0.000 0.822 131 A HN 0.503 nan 8.150 nan 0.000 0.443 132 R N -0.480 120.031 120.500 0.017 0.000 2.081 132 R HA -0.090 4.244 4.340 -0.009 0.000 0.235 132 R C 2.467 178.786 176.300 0.031 0.000 1.131 132 R CA 1.264 57.372 56.100 0.013 0.000 0.960 132 R CB -0.603 29.689 30.300 -0.014 0.000 0.856 132 R HN 0.513 nan 8.270 nan 0.000 0.436 133 A N 0.638 123.484 122.820 0.044 0.000 1.902 133 A HA -0.214 4.100 4.320 -0.009 0.000 0.217 133 A C 2.028 179.653 177.584 0.068 0.000 1.181 133 A CA 1.166 53.232 52.037 0.049 0.000 0.623 133 A CB -0.678 18.356 19.000 0.056 0.000 0.818 133 A HN 0.438 nan 8.150 nan 0.000 0.443 134 Y N 1.434 121.725 120.300 -0.014 0.000 2.220 134 Y HA -0.168 4.377 4.550 -0.009 0.000 0.291 134 Y C 2.799 178.691 175.900 -0.014 0.000 1.129 134 Y CA 2.376 60.468 58.100 -0.013 0.000 1.161 134 Y CB -0.235 38.216 38.460 -0.016 0.000 0.997 134 Y HN 0.422 nan 8.280 nan 0.000 0.522 135 T N -3.719 110.895 114.554 0.100 0.000 3.067 135 T HA 0.218 4.563 4.350 -0.009 0.000 0.257 135 T C 1.695 176.376 174.700 -0.031 0.000 1.105 135 T CA 0.576 62.691 62.100 0.025 0.000 1.104 135 T CB -0.447 68.477 68.868 0.094 0.000 0.925 135 T HN 0.630 nan 8.240 nan 0.000 0.498 136 G N 1.732 110.518 108.800 -0.023 0.000 2.153 136 G HA2 -0.263 3.692 3.960 -0.009 0.000 0.252 136 G HA3 -0.263 3.692 3.960 -0.009 0.000 0.252 136 G C 0.068 174.962 174.900 -0.011 0.000 0.994 136 G CA 0.231 45.317 45.100 -0.024 0.000 0.698 136 G HN 0.736 nan 8.290 nan 0.000 0.521 137 R N -1.402 119.095 120.500 -0.005 0.000 2.902 137 R HA 0.753 5.088 4.340 -0.009 0.000 0.258 137 R C 1.459 177.744 176.300 -0.024 0.000 1.071 137 R CA -0.186 55.906 56.100 -0.013 0.000 1.024 137 R CB 1.060 31.353 30.300 -0.011 0.000 1.184 137 R HN 0.266 nan 8.270 nan 0.000 0.492 138 T N -2.867 111.662 114.554 -0.041 0.000 2.987 138 T HA 0.202 4.547 4.350 -0.009 0.000 0.248 138 T C 0.431 175.087 174.700 -0.072 0.000 0.997 138 T CA -0.165 61.904 62.100 -0.051 0.000 1.013 138 T CB 0.336 69.174 68.868 -0.049 0.000 1.077 138 T HN 0.091 nan 8.240 nan 0.000 0.483 139 K N 1.624 121.971 120.400 -0.089 0.000 2.295 139 K HA 0.438 4.753 4.320 -0.009 0.000 0.270 139 K C -0.167 176.370 176.600 -0.104 0.000 1.011 139 K CA -0.334 55.882 56.287 -0.118 0.000 0.953 139 K CB 0.850 33.258 32.500 -0.152 0.000 0.956 139 K HN 0.259 nan 8.250 nan 0.000 0.477 143 F N 1.257 121.352 119.950 0.241 0.000 2.399 143 F HA 0.549 5.071 4.527 -0.009 0.000 0.334 143 F C 0.708 176.612 175.800 0.173 0.000 1.097 143 F CA -0.383 57.776 58.000 0.265 0.000 1.076 143 F CB 1.798 41.075 39.000 0.461 0.000 1.162 143 F HN 0.738 nan 8.300 nan 0.000 0.495 144 A N 1.739 124.755 122.820 0.327 0.000 2.546 144 A HA 0.422 4.737 4.320 -0.009 0.000 0.243 144 A C 1.258 178.796 177.584 -0.077 0.000 1.063 144 A CA 0.734 52.837 52.037 0.109 0.000 0.757 144 A CB -0.879 18.209 19.000 0.147 0.000 0.991 144 A HN 1.585 nan 8.150 nan 0.000 0.503 145 G N 0.956 109.491 108.800 -0.441 0.000 2.268 145 G HA2 -0.275 3.680 3.960 -0.009 0.000 0.240 145 G HA3 -0.275 3.680 3.960 -0.009 0.000 0.240 145 G C 0.546 175.325 174.900 -0.201 0.000 1.010 145 G CA 0.167 44.660 45.100 -1.011 0.000 0.618 145 G HN 1.153 nan 8.290 nan 0.000 0.516 146 C N 0.494 119.819 119.300 0.041 0.000 2.652 146 C HA 0.556 5.011 4.460 -0.009 0.000 0.412 146 C C 0.419 175.294 174.990 -0.191 0.000 1.294 146 C CA -0.148 58.848 59.018 -0.037 0.000 2.127 146 C CB -0.086 27.666 27.740 0.021 0.000 2.691 146 C HN 0.426 nan 8.230 nan 0.000 0.615 147 Y N 1.983 122.016 120.300 -0.445 0.000 2.364 147 Y HA 0.406 4.951 4.550 -0.009 0.000 0.340 147 Y C 0.648 176.245 175.900 -0.505 0.000 0.975 147 Y CA -0.291 57.600 58.100 -0.349 0.000 1.089 147 Y CB 0.496 38.849 38.460 -0.178 0.000 1.192 147 Y HN 0.768 nan 8.280 nan 0.000 0.454 148 H N 4.379 123.071 119.070 -0.629 0.000 2.665 148 H HA 0.400 4.951 4.556 -0.009 0.000 0.248 148 H C 0.653 175.626 175.328 -0.593 0.000 1.175 148 H CA 0.230 56.008 56.048 -0.451 0.000 0.952 148 H CB 0.457 30.088 29.762 -0.218 0.000 1.883 148 H HN 0.963 nan 8.280 nan 0.000 0.623 149 G N 1.534 109.656 108.800 -1.129 0.000 2.610 149 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.304 149 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.304 149 G C -0.095 174.631 174.900 -0.290 0.000 1.309 149 G CA -0.293 44.480 45.100 -0.544 0.000 0.906 149 G HN 0.552 nan 8.290 nan 0.000 0.521 150 H N -0.794 118.231 119.070 -0.074 0.000 2.492 150 H HA 0.558 5.109 4.556 -0.009 0.000 0.264 150 H C 0.867 176.193 175.328 -0.004 0.000 1.150 150 H CA 0.560 56.617 56.048 0.016 0.000 0.962 150 H CB -0.496 29.323 29.762 0.094 0.000 1.766 150 H HN 0.943 nan 8.280 nan 0.000 0.589 151 S N -0.073 115.526 115.700 -0.169 0.000 2.601 151 S HA 0.057 4.522 4.470 -0.009 0.000 0.271 151 S C 0.602 175.170 174.600 -0.054 0.000 1.305 151 S CA -0.392 57.738 58.200 -0.116 0.000 1.022 151 S CB 1.907 65.022 63.200 -0.142 0.000 0.940 151 S HN 0.052 nan 8.310 nan 0.000 0.525 152 D N 0.806 121.185 120.400 -0.036 0.000 2.116 152 D HA -0.128 4.507 4.640 -0.009 0.000 0.193 152 D C 1.751 178.032 176.300 -0.031 0.000 0.998 152 D CA 1.366 55.354 54.000 -0.020 0.000 0.836 152 D CB -0.392 40.396 40.800 -0.019 0.000 0.951 152 D HN 0.587 nan 8.370 nan 0.000 0.449 153 L N 0.689 121.883 121.223 -0.048 0.000 2.042 153 L HA -0.158 4.177 4.340 -0.009 0.000 0.210 153 L C 2.161 179.000 176.870 -0.051 0.000 1.076 153 L CA 1.176 55.982 54.840 -0.056 0.000 0.749 153 L CB -0.041 41.974 42.059 -0.072 0.000 0.893 153 L HN 0.045 nan 8.230 nan 0.000 0.432 154 V N -3.235 116.647 119.914 -0.052 0.000 3.573 154 V HA -0.032 4.082 4.120 -0.009 0.000 0.270 154 V C 1.690 177.776 176.094 -0.013 0.000 1.221 154 V CA 0.726 63.007 62.300 -0.031 0.000 1.163 154 V CB -0.488 31.311 31.823 -0.040 0.000 0.847 154 V HN 0.369 nan 8.190 nan 0.000 0.468 155 L N 0.392 121.611 121.223 -0.007 0.000 2.611 155 L HA 0.292 4.626 4.340 -0.009 0.000 0.229 155 L C 0.543 177.418 176.870 0.009 0.000 1.137 155 L CA -0.073 54.779 54.840 0.020 0.000 0.901 155 L CB 0.568 42.650 42.059 0.037 0.000 1.098 155 L HN 0.184 nan 8.230 nan 0.000 0.456 156 V N 0.962 120.871 119.914 -0.009 0.000 2.530 156 V HA 0.343 4.457 4.120 -0.009 0.000 0.282 156 V C 0.944 177.030 176.094 -0.015 0.000 1.048 156 V CA -0.491 61.799 62.300 -0.017 0.000 0.997 156 V CB 1.161 32.962 31.823 -0.037 0.000 0.987 156 V HN 0.285 nan 8.190 nan 0.000 0.477 166 G N -0.023 108.653 108.800 -0.206 0.000 3.042 166 G HA2 0.867 4.822 3.960 -0.009 0.000 0.278 166 G HA3 0.867 4.822 3.960 -0.009 0.000 0.278 166 G C -1.097 173.757 174.900 -0.075 0.000 1.371 166 G CA -0.363 44.663 45.100 -0.123 0.000 1.009 166 G HN 0.621 nan 8.290 nan 0.000 0.523 167 T N -0.510 114.016 114.554 -0.045 0.000 2.886 167 T HA 0.712 5.057 4.350 -0.009 0.000 0.292 167 T C -3.010 171.679 174.700 -0.018 0.000 1.012 167 T CA -1.635 60.449 62.100 -0.027 0.000 0.982 167 T CB 2.606 71.467 68.868 -0.012 0.000 1.018 167 T HN 0.429 nan 8.240 nan 0.000 0.451 168 P HA 0.271 nan 4.420 nan 0.000 0.274 168 P C -0.265 177.037 177.300 0.003 0.000 1.237 168 P CA -0.081 63.014 63.100 -0.008 0.000 0.793 168 P CB 0.849 32.544 31.700 -0.008 0.000 0.977 169 D N -2.110 118.295 120.400 0.009 0.000 2.469 169 D HA 0.049 4.684 4.640 -0.009 0.000 0.213 169 D C 0.204 176.517 176.300 0.022 0.000 1.135 169 D CA -0.000 54.010 54.000 0.017 0.000 0.834 169 D CB -0.113 40.698 40.800 0.019 0.000 1.009 169 D HN 0.171 nan 8.370 nan 0.000 0.507 170 S N 0.031 115.744 115.700 0.022 0.000 2.508 170 S HA 0.675 5.140 4.470 -0.009 0.000 0.284 170 S C 0.156 174.768 174.600 0.020 0.000 1.192 170 S CA -0.516 57.700 58.200 0.026 0.000 1.070 170 S CB 0.732 63.954 63.200 0.037 0.000 1.004 170 S HN 0.421 nan 8.310 nan 0.000 0.493 171 A N 3.100 125.932 122.820 0.020 0.000 2.483 171 A HA 0.524 4.839 4.320 -0.009 0.000 0.238 171 A C 1.480 179.074 177.584 0.017 0.000 1.070 171 A CA 0.347 52.394 52.037 0.017 0.000 0.770 171 A CB -0.898 18.112 19.000 0.017 0.000 1.008 171 A HN 2.151 nan 8.150 nan 0.000 0.497 172 G N -0.090 108.718 108.800 0.013 0.000 2.179 172 G HA2 -0.148 3.806 3.960 -0.009 0.000 0.260 172 G HA3 -0.148 3.806 3.960 -0.009 0.000 0.260 172 G C 0.102 175.008 174.900 0.010 0.000 0.977 172 G CA 0.204 45.311 45.100 0.013 0.000 0.641 172 G HN 1.493 nan 8.290 nan 0.000 0.533 173 V N 2.458 122.377 119.914 0.007 0.000 2.333 173 V HA 0.466 4.581 4.120 -0.009 0.000 0.274 173 V C -1.400 174.691 176.094 -0.005 0.000 1.028 173 V CA -1.491 60.809 62.300 0.001 0.000 0.851 173 V CB 1.446 33.270 31.823 0.001 0.000 1.000 173 V HN 0.153 nan 8.190 nan 0.000 0.456 174 P HA 0.162 nan 4.420 nan 0.000 0.272 174 P C 0.547 177.837 177.300 -0.016 0.000 1.230 174 P CA -0.328 62.766 63.100 -0.010 0.000 0.788 174 P CB 0.761 32.454 31.700 -0.011 0.000 0.949 175 Q N 1.618 121.409 119.800 -0.015 0.000 2.170 175 Q HA -0.171 4.164 4.340 -0.009 0.000 0.203 175 Q C 1.863 177.846 176.000 -0.029 0.000 0.976 175 Q CA 2.275 58.066 55.803 -0.021 0.000 0.858 175 Q CB -0.984 27.745 28.738 -0.015 0.000 0.907 175 Q HN 0.553 nan 8.270 nan 0.000 0.433 176 S N -0.823 114.862 115.700 -0.025 0.000 2.419 176 S HA -0.143 4.322 4.470 -0.009 0.000 0.235 176 S C 1.870 176.446 174.600 -0.039 0.000 1.019 176 S CA 1.243 59.425 58.200 -0.029 0.000 0.982 176 S CB -0.467 62.719 63.200 -0.023 0.000 0.789 176 S HN 0.451 nan 8.310 nan 0.000 0.490 177 I N 1.818 122.366 120.570 -0.038 0.000 2.339 177 I HA -0.002 4.163 4.170 -0.009 0.000 0.245 177 I C 3.099 179.180 176.117 -0.060 0.000 1.096 177 I CA 0.942 62.214 61.300 -0.046 0.000 1.408 177 I CB -0.927 37.050 38.000 -0.038 0.000 1.092 177 I HN 0.416 nan 8.210 nan 0.000 0.423 178 A N 1.233 124.021 122.820 -0.054 0.000 1.978 178 A HA -0.269 4.046 4.320 -0.009 0.000 0.220 178 A C 2.278 179.804 177.584 -0.096 0.000 1.170 178 A CA 1.927 53.924 52.037 -0.066 0.000 0.636 178 A CB -0.853 18.117 19.000 -0.049 0.000 0.810 178 A HN 0.680 nan 8.150 nan 0.000 0.448 179 Q N -0.860 118.886 119.800 -0.090 0.000 2.437 179 Q HA -0.132 4.202 4.340 -0.009 0.000 0.210 179 Q C 0.659 176.566 176.000 -0.155 0.000 0.972 179 Q CA 1.378 57.112 55.803 -0.116 0.000 0.903 179 Q CB -0.158 28.532 28.738 -0.080 0.000 0.967 179 Q HN 0.604 nan 8.270 nan 0.000 0.486 180 E N 0.632 120.751 120.200 -0.134 0.000 2.479 180 E HA 0.136 4.481 4.350 -0.009 0.000 0.193 180 E C -0.205 176.293 176.600 -0.170 0.000 1.049 180 E CA 0.064 56.379 56.400 -0.142 0.000 0.870 180 E CB 1.020 30.659 29.700 -0.102 0.000 0.944 180 E HN 0.134 nan 8.360 nan 0.000 0.492 181 V N 1.945 121.750 119.914 -0.181 0.000 2.513 181 V HA 0.402 4.516 4.120 -0.009 0.000 0.299 181 V C 0.005 175.958 176.094 -0.236 0.000 1.035 181 V CA -0.639 61.555 62.300 -0.176 0.000 0.889 181 V CB 1.917 33.666 31.823 -0.123 0.000 0.988 181 V HN -0.028 nan 8.190 nan 0.000 0.440 182 I N 3.236 123.668 120.570 -0.229 0.000 2.436 182 I HA 0.490 4.655 4.170 -0.009 0.000 0.289 182 I C -0.150 175.889 176.117 -0.130 0.000 1.010 182 I CA -0.133 61.024 61.300 -0.237 0.000 1.098 182 I CB 2.193 40.035 38.000 -0.263 0.000 1.266 182 I HN 0.523 nan 8.210 nan 0.000 0.434 183 T N 5.978 120.487 114.554 -0.075 0.000 2.792 183 T HA 0.615 4.960 4.350 -0.009 0.000 0.280 183 T C -0.381 174.350 174.700 0.051 0.000 0.990 183 T CA -0.577 61.512 62.100 -0.018 0.000 0.960 183 T CB 1.590 70.460 68.868 0.003 0.000 0.939 183 T HN 0.412 nan 8.240 nan 0.000 0.439 184 V N 1.505 121.473 119.914 0.091 0.000 2.962 184 V HA 0.769 4.884 4.120 -0.009 0.000 0.313 184 V C -3.090 173.239 176.094 0.392 0.000 1.099 184 V CA -3.459 58.964 62.300 0.205 0.000 0.971 184 V CB 1.666 33.612 31.823 0.205 0.000 1.028 184 V HN 0.460 nan 8.190 nan 0.000 0.430 185 P HA 0.154 nan 4.420 nan 0.000 0.265 185 P C -0.590 176.931 177.300 0.368 0.000 1.193 185 P CA 0.195 63.475 63.100 0.299 0.000 0.765 185 P CB 0.064 31.856 31.700 0.154 0.000 0.823 186 F N 3.733 123.735 119.950 0.087 0.000 2.545 186 F HA 0.035 4.557 4.527 -0.009 0.000 0.348 186 F C 1.366 176.857 175.800 -0.514 0.000 1.163 186 F CA 0.747 58.524 58.000 -0.371 0.000 1.331 186 F CB 0.003 38.928 39.000 -0.124 0.000 1.138 186 F HN 0.410 nan 8.300 nan 0.000 0.602 187 N N 1.729 119.253 118.700 -1.960 0.000 2.753 187 N HA -0.296 4.438 4.740 -0.009 0.000 0.251 187 N C -1.167 173.862 175.510 -0.801 0.000 1.097 187 N CA 0.967 52.920 53.050 -1.829 0.000 0.786 187 N CB -1.524 36.400 38.487 -0.939 0.000 1.137 187 N HN 0.581 nan 8.380 nan 0.000 0.566 188 N N 0.334 118.832 118.700 -0.336 0.000 2.524 188 N HA 0.333 5.067 4.740 -0.009 0.000 0.261 188 N C 0.860 176.516 175.510 0.244 0.000 0.998 188 N CA -0.353 52.706 53.050 0.015 0.000 0.915 188 N CB 1.306 39.816 38.487 0.038 0.000 1.187 188 N HN -0.162 nan 8.380 nan 0.000 0.507 189 V N 3.558 123.603 119.914 0.220 0.000 2.488 189 V HA -0.105 4.010 4.120 -0.009 0.000 0.246 189 V C 1.897 178.065 176.094 0.124 0.000 1.046 189 V CA 1.517 63.934 62.300 0.194 0.000 1.053 189 V CB -0.247 31.652 31.823 0.127 0.000 0.679 189 V HN 0.654 nan 8.190 nan 0.000 0.458 190 E N 0.808 121.065 120.200 0.094 0.000 2.077 190 E HA -0.205 4.140 4.350 -0.009 0.000 0.193 190 E C 2.285 178.935 176.600 0.083 0.000 0.989 190 E CA 1.944 58.385 56.400 0.069 0.000 0.800 190 E CB -0.392 29.338 29.700 0.049 0.000 0.746 190 E HN 0.789 nan 8.360 nan 0.000 0.452 191 T N 0.222 114.842 114.554 0.110 0.000 2.951 191 T HA -0.095 4.250 4.350 -0.009 0.000 0.268 191 T C 1.949 176.741 174.700 0.152 0.000 1.073 191 T CA 0.552 62.728 62.100 0.126 0.000 1.134 191 T CB -0.167 68.786 68.868 0.142 0.000 0.884 191 T HN 0.007 nan 8.240 nan 0.000 0.479 192 L N 1.560 122.893 121.223 0.184 0.000 2.005 192 L HA 0.136 4.471 4.340 -0.009 0.000 0.207 192 L C 2.553 179.487 176.870 0.106 0.000 1.072 192 L CA 1.923 56.870 54.840 0.178 0.000 0.744 192 L CB -0.846 41.346 42.059 0.222 0.000 0.895 192 L HN 0.199 nan 8.230 nan 0.000 0.433 193 K N -0.415 120.032 120.400 0.079 0.000 2.063 193 K HA -0.285 4.030 4.320 -0.009 0.000 0.208 193 K C 2.146 178.768 176.600 0.038 0.000 1.048 193 K CA 1.976 58.290 56.287 0.046 0.000 0.928 193 K CB -0.284 32.235 32.500 0.032 0.000 0.713 193 K HN 0.612 nan 8.250 nan 0.000 0.442 194 E N -0.102 120.124 120.200 0.043 0.000 2.077 194 E HA -0.204 4.141 4.350 -0.009 0.000 0.193 194 E C 1.758 178.364 176.600 0.010 0.000 0.989 194 E CA 1.124 57.533 56.400 0.015 0.000 0.800 194 E CB -0.137 29.579 29.700 0.027 0.000 0.746 194 E HN 0.436 nan 8.360 nan 0.000 0.452 195 A N 1.044 123.921 122.820 0.095 0.000 1.898 195 A HA -0.094 4.220 4.320 -0.009 0.000 0.216 195 A C 2.215 179.905 177.584 0.177 0.000 1.181 195 A CA 0.988 53.147 52.037 0.204 0.000 0.620 195 A CB -0.580 18.583 19.000 0.270 0.000 0.819 195 A HN 0.313 nan 8.150 nan 0.000 0.442 196 L N -0.516 120.774 121.223 0.113 0.000 2.201 196 L HA -0.156 4.178 4.340 -0.009 0.000 0.212 196 L C 1.894 178.801 176.870 0.062 0.000 1.105 196 L CA 1.054 55.952 54.840 0.096 0.000 0.775 196 L CB -0.559 41.539 42.059 0.065 0.000 0.913 196 L HN 0.281 nan 8.230 nan 0.000 0.440 197 D N 0.236 120.642 120.400 0.011 0.000 2.117 197 D HA -0.150 4.485 4.640 -0.009 0.000 0.197 197 D C 2.186 178.442 176.300 -0.074 0.000 0.987 197 D CA 1.190 55.174 54.000 -0.026 0.000 0.829 197 D CB 0.084 40.856 40.800 -0.047 0.000 0.961 197 D HN 0.108 nan 8.370 nan 0.000 0.460 198 K N -0.602 119.675 120.400 -0.206 0.000 1.991 198 K HA -0.029 4.285 4.320 -0.009 0.000 0.207 198 K C 1.704 178.156 176.600 -0.246 0.000 1.045 198 K CA 0.802 56.823 56.287 -0.444 0.000 0.937 198 K CB -0.158 31.665 32.500 -1.129 0.000 0.720 198 K HN 0.222 nan 8.250 nan 0.000 0.438 199 W N -0.212 121.126 121.300 0.063 0.000 3.127 199 W HA 0.352 5.007 4.660 -0.009 0.000 0.344 199 W C 1.581 178.054 176.519 -0.076 0.000 1.151 199 W CA 0.080 57.411 57.345 -0.022 0.000 1.765 199 W CB -0.495 28.933 29.460 -0.053 0.000 1.085 199 W HN 0.217 nan 8.180 nan 0.000 0.596 200 G N 1.581 110.501 108.800 0.201 0.000 2.503 200 G HA2 -0.354 3.601 3.960 -0.009 0.000 0.221 200 G HA3 -0.354 3.601 3.960 -0.009 0.000 0.221 200 G C 1.359 176.320 174.900 0.101 0.000 1.131 200 G CA 1.676 46.856 45.100 0.133 0.000 0.756 200 G HN 0.454 nan 8.290 nan 0.000 0.572 201 H N -0.047 119.070 119.070 0.079 0.000 2.546 201 H HA 0.163 4.714 4.556 -0.009 0.000 0.277 201 H C 1.432 176.798 175.328 0.064 0.000 1.004 201 H CA 1.272 57.355 56.048 0.058 0.000 1.231 201 H CB -0.021 29.766 29.762 0.043 0.000 1.382 201 H HN 0.496 nan 8.280 nan 0.000 0.580 202 E N 0.722 120.672 120.200 -0.416 0.000 2.489 202 E HA 0.177 4.522 4.350 -0.009 0.000 0.204 202 E C -0.093 176.438 176.600 -0.115 0.000 1.006 202 E CA -0.165 56.075 56.400 -0.267 0.000 0.936 202 E CB 1.219 30.724 29.700 -0.324 0.000 1.002 202 E HN 0.089 nan 8.360 nan 0.000 0.488 203 V N 1.914 121.788 119.914 -0.066 0.000 2.455 203 V HA 0.093 4.208 4.120 -0.009 0.000 0.273 203 V C 1.093 177.178 176.094 -0.015 0.000 1.045 203 V CA 0.293 62.571 62.300 -0.037 0.000 0.976 203 V CB 1.023 32.842 31.823 -0.007 0.000 0.993 203 V HN 0.230 nan 8.190 nan 0.000 0.475 204 A N 4.515 127.320 122.820 -0.024 0.000 1.897 204 A HA 0.564 4.879 4.320 -0.009 0.000 0.215 204 A C 1.076 178.663 177.584 0.005 0.000 1.181 204 A CA 1.288 53.324 52.037 -0.001 0.000 0.620 204 A CB 0.013 19.005 19.000 -0.013 0.000 0.821 204 A HN 1.283 nan 8.150 nan 0.000 0.443 205 A N -1.855 120.951 122.820 -0.023 0.000 2.601 205 A HA 0.618 4.932 4.320 -0.009 0.000 0.291 205 A C -1.108 176.442 177.584 -0.057 0.000 1.075 205 A CA -0.360 51.661 52.037 -0.026 0.000 0.671 205 A CB 0.385 19.363 19.000 -0.037 0.000 1.277 205 A HN 0.575 nan 8.150 nan 0.000 0.417 206 I N 0.718 121.257 120.570 -0.051 0.000 2.460 206 I HA 0.600 4.765 4.170 -0.009 0.000 0.298 206 I C -1.160 174.915 176.117 -0.070 0.000 0.989 206 I CA -1.119 60.127 61.300 -0.090 0.000 1.173 206 I CB 1.094 39.040 38.000 -0.090 0.000 1.338 206 I HN 0.600 nan 8.210 nan 0.000 0.456 207 L N 7.465 128.606 121.223 -0.136 0.000 2.295 207 L HA 0.566 4.901 4.340 -0.009 0.000 0.285 207 L C -1.029 175.867 176.870 0.044 0.000 1.035 207 L CA -0.690 54.052 54.840 -0.165 0.000 0.806 207 L CB 1.649 43.383 42.059 -0.542 0.000 1.214 207 L HN 0.310 nan 8.230 nan 0.000 0.426 208 V N 2.227 122.276 119.914 0.224 0.000 2.577 208 V HA 0.264 4.378 4.120 -0.009 0.000 0.303 208 V C -0.413 175.874 176.094 0.321 0.000 1.042 208 V CA -0.853 61.710 62.300 0.439 0.000 0.872 208 V CB 1.870 33.945 31.823 0.419 0.000 0.998 208 V HN 0.661 nan 8.190 nan 0.000 0.423 209 E N 6.296 126.690 120.200 0.323 0.000 2.052 209 E HA 0.194 4.539 4.350 -0.009 0.000 0.283 209 E C -1.600 174.997 176.600 -0.005 0.000 1.071 209 E CA -1.648 54.811 56.400 0.097 0.000 0.851 209 E CB 1.498 31.167 29.700 -0.052 0.000 1.066 209 E HN 0.482 nan 8.360 nan 0.000 0.396 210 P HA -0.109 nan 4.420 nan 0.000 0.218 210 P C 0.177 177.439 177.300 -0.063 0.000 1.149 210 P CA 1.157 64.090 63.100 -0.278 0.000 0.817 210 P CB 0.444 31.746 31.700 -0.663 0.000 0.785 211 I N -0.400 120.123 120.570 -0.077 0.000 2.447 211 I HA 0.164 4.329 4.170 -0.009 0.000 0.287 211 I C -0.131 175.899 176.117 -0.145 0.000 1.023 211 I CA -1.182 60.062 61.300 -0.094 0.000 1.083 211 I CB 2.763 40.666 38.000 -0.162 0.000 1.245 211 I HN -0.384 nan 8.210 nan 0.000 0.434 212 V N 5.279 124.986 119.914 -0.344 0.000 2.740 212 V HA 0.204 4.319 4.120 -0.009 0.000 0.303 212 V C 1.153 177.055 176.094 -0.321 0.000 1.054 212 V CA 0.605 62.584 62.300 -0.534 0.000 1.106 212 V CB 1.205 32.368 31.823 -1.101 0.000 0.957 212 V HN 1.042 nan 8.190 nan 0.000 0.486 213 G N 2.606 111.267 108.800 -0.232 0.000 3.146 213 G HA2 0.054 4.009 3.960 -0.009 0.000 0.238 213 G HA3 0.054 4.009 3.960 -0.009 0.000 0.238 213 G C 0.645 175.502 174.900 -0.071 0.000 1.022 213 G CA -0.107 44.963 45.100 -0.050 0.000 0.880 213 G HN 0.690 nan 8.290 nan 0.000 0.533 214 N N -0.013 118.557 118.700 -0.216 0.000 2.205 214 N HA 0.206 4.941 4.740 -0.009 0.000 0.201 214 N C -0.112 175.403 175.510 0.008 0.000 1.128 214 N CA -0.164 52.833 53.050 -0.089 0.000 0.867 214 N CB 0.323 38.780 38.487 -0.051 0.000 0.996 214 N HN 0.384 nan 8.380 nan 0.000 0.503 215 F N -1.081 118.931 119.950 0.103 0.000 2.679 215 F HA 0.694 5.216 4.527 -0.009 0.000 0.354 215 F C 0.651 176.676 175.800 0.375 0.000 1.423 215 F CA -1.132 57.050 58.000 0.304 0.000 1.141 215 F CB -0.017 39.198 39.000 0.359 0.000 1.168 215 F HN -0.059 nan 8.300 nan 0.000 0.530 216 G N 0.972 109.924 108.800 0.253 0.000 2.796 216 G HA2 -0.140 3.815 3.960 -0.009 0.000 0.571 216 G HA3 -0.140 3.815 3.960 -0.009 0.000 0.571 216 G C -0.733 174.172 174.900 0.008 0.000 1.370 216 G CA -0.854 44.313 45.100 0.113 0.000 0.856 216 G HN 0.350 nan 8.290 nan 0.000 0.538 217 I N 0.327 120.892 120.570 -0.009 0.000 2.533 217 I HA 0.373 4.537 4.170 -0.009 0.000 0.284 217 I C 0.774 176.899 176.117 0.014 0.000 1.109 217 I CA -0.076 61.213 61.300 -0.019 0.000 1.412 217 I CB 0.329 38.327 38.000 -0.004 0.000 1.396 217 I HN 0.466 nan 8.210 nan 0.000 0.543 218 V N 6.937 126.793 119.914 -0.097 0.000 2.567 218 V HA 0.262 4.377 4.120 -0.009 0.000 0.298 218 V C 0.006 176.080 176.094 -0.033 0.000 1.047 218 V CA -0.933 61.349 62.300 -0.031 0.000 0.880 218 V CB 1.965 33.804 31.823 0.027 0.000 1.009 218 V HN 0.669 nan 8.190 nan 0.000 0.429 219 E N 5.958 126.166 120.200 0.014 0.000 2.349 219 E HA 0.342 4.687 4.350 -0.009 0.000 0.265 219 E C -2.406 174.268 176.600 0.124 0.000 1.064 219 E CA -1.676 54.733 56.400 0.015 0.000 0.886 219 E CB 0.918 30.591 29.700 -0.045 0.000 1.036 219 E HN 0.440 nan 8.360 nan 0.000 0.413 220 P HA 0.029 nan 4.420 nan 0.000 0.275 220 P C -0.833 176.427 177.300 -0.067 0.000 1.227 220 P CA -0.088 63.010 63.100 -0.003 0.000 0.781 220 P CB 0.701 32.464 31.700 0.104 0.000 0.906 221 K N 3.131 123.419 120.400 -0.186 0.000 2.336 221 K HA 0.157 4.472 4.320 -0.009 0.000 0.262 221 K C -2.031 174.567 176.600 -0.005 0.000 0.992 221 K CA -1.226 55.002 56.287 -0.097 0.000 0.927 221 K CB -0.960 31.456 32.500 -0.139 0.000 0.956 221 K HN 0.375 nan 8.250 nan 0.000 0.495 222 P HA -0.077 nan 4.420 nan 0.000 0.262 222 P C 0.549 177.871 177.300 0.036 0.000 1.182 222 P CA 1.011 64.118 63.100 0.013 0.000 0.761 222 P CB 0.464 32.164 31.700 -0.000 0.000 0.795 223 G N 2.571 111.393 108.800 0.036 0.000 2.245 223 G HA2 -0.392 3.563 3.960 -0.009 0.000 0.264 223 G HA3 -0.392 3.563 3.960 -0.009 0.000 0.264 223 G C 0.862 175.783 174.900 0.034 0.000 0.985 223 G CA 0.345 45.462 45.100 0.027 0.000 0.625 223 G HN 0.515 nan 8.290 nan 0.000 0.536 224 F N 1.149 121.048 119.950 -0.086 0.000 2.134 224 F HA 0.179 4.701 4.527 -0.009 0.000 0.299 224 F C 2.508 178.254 175.800 -0.090 0.000 1.097 224 F CA 2.199 60.124 58.000 -0.126 0.000 1.264 224 F CB -0.237 38.620 39.000 -0.239 0.000 1.001 224 F HN 0.213 nan 8.300 nan 0.000 0.479 225 L N -0.131 121.057 121.223 -0.059 0.000 2.056 225 L HA -0.161 4.173 4.340 -0.009 0.000 0.207 225 L C 2.489 179.299 176.870 -0.099 0.000 1.078 225 L CA 1.164 55.958 54.840 -0.077 0.000 0.749 225 L CB -0.763 41.346 42.059 0.084 0.000 0.901 225 L HN 0.090 nan 8.230 nan 0.000 0.433 226 E N 0.421 120.582 120.200 -0.066 0.000 2.153 226 E HA -0.212 4.133 4.350 -0.009 0.000 0.194 226 E C 2.123 178.652 176.600 -0.118 0.000 0.988 226 E CA 1.112 57.472 56.400 -0.067 0.000 0.811 226 E CB 0.044 29.724 29.700 -0.033 0.000 0.746 226 E HN 0.298 nan 8.360 nan 0.000 0.466 227 K N 0.166 120.463 120.400 -0.172 0.000 2.103 227 K HA -0.045 4.270 4.320 -0.009 0.000 0.204 227 K C 2.128 178.583 176.600 -0.242 0.000 1.052 227 K CA 0.357 56.531 56.287 -0.188 0.000 0.945 227 K CB -0.376 32.013 32.500 -0.185 0.000 0.722 227 K HN -0.074 nan 8.250 nan 0.000 0.443 228 V N 1.635 121.332 119.914 -0.361 0.000 2.287 228 V HA -0.294 3.821 4.120 -0.009 0.000 0.248 228 V C 1.724 177.693 176.094 -0.209 0.000 1.053 228 V CA 1.947 64.082 62.300 -0.276 0.000 1.027 228 V CB -0.588 31.086 31.823 -0.248 0.000 0.646 228 V HN 0.336 nan 8.190 nan 0.000 0.447 229 N N -0.136 118.425 118.700 -0.233 0.000 2.104 229 N HA -0.194 4.541 4.740 -0.009 0.000 0.190 229 N C 1.898 177.192 175.510 -0.360 0.000 1.024 229 N CA 1.685 54.488 53.050 -0.413 0.000 0.853 229 N CB -0.292 38.004 38.487 -0.318 0.000 1.008 229 N HN 0.643 nan 8.380 nan 0.000 0.424 230 E N 0.421 120.517 120.200 -0.174 0.000 2.017 230 E HA -0.123 4.222 4.350 -0.009 0.000 0.193 230 E C 1.824 178.393 176.600 -0.052 0.000 0.997 230 E CA 0.889 57.242 56.400 -0.079 0.000 0.804 230 E CB -0.100 29.566 29.700 -0.057 0.000 0.757 230 E HN 0.283 nan 8.360 nan 0.000 0.448 231 L N 0.347 121.529 121.223 -0.069 0.000 2.156 231 L HA -0.118 4.216 4.340 -0.009 0.000 0.208 231 L C 2.450 179.314 176.870 -0.010 0.000 1.095 231 L CA 0.375 55.197 54.840 -0.030 0.000 0.770 231 L CB -0.091 41.949 42.059 -0.032 0.000 0.914 231 L HN 0.106 nan 8.230 nan 0.000 0.439 232 V N -1.038 118.848 119.914 -0.047 0.000 2.446 232 V HA -0.224 3.891 4.120 -0.009 0.000 0.244 232 V C 2.217 178.362 176.094 0.084 0.000 1.039 232 V CA 1.425 63.720 62.300 -0.009 0.000 1.045 232 V CB -0.602 31.186 31.823 -0.059 0.000 0.681 232 V HN 0.452 nan 8.190 nan 0.000 0.459 233 H N 0.407 119.475 119.070 -0.004 0.000 2.421 233 H HA -0.165 4.386 4.556 -0.009 0.000 0.298 233 H C 2.327 177.660 175.328 0.009 0.000 1.087 233 H CA 1.415 57.463 56.048 -0.000 0.000 1.330 233 H CB 0.256 30.011 29.762 -0.011 0.000 1.388 233 H HN 0.637 nan 8.280 nan 0.000 0.526 234 E N 0.936 121.214 120.200 0.130 0.000 2.358 234 E HA -0.029 4.316 4.350 -0.009 0.000 0.195 234 E C 1.840 178.480 176.600 0.067 0.000 1.010 234 E CA 0.649 57.095 56.400 0.077 0.000 0.856 234 E CB 0.138 29.867 29.700 0.049 0.000 0.795 234 E HN 0.380 nan 8.360 nan 0.000 0.504 235 A N 0.919 123.784 122.820 0.075 0.000 2.218 235 A HA 0.362 4.676 4.320 -0.009 0.000 0.209 235 A C 1.837 179.470 177.584 0.081 0.000 1.168 235 A CA 0.573 52.656 52.037 0.075 0.000 0.804 235 A CB -0.326 18.718 19.000 0.073 0.000 0.834 235 A HN 0.531 nan 8.150 nan 0.000 0.482 236 G N -2.037 106.813 108.800 0.084 0.000 2.143 236 G HA2 0.100 4.054 3.960 -0.009 0.000 0.249 236 G HA3 0.100 4.054 3.960 -0.009 0.000 0.249 236 G C 0.379 175.332 174.900 0.090 0.000 0.981 236 G CA 0.420 45.567 45.100 0.077 0.000 0.665 236 G HN 1.529 nan 8.290 nan 0.000 0.528 237 A N -0.620 122.262 122.820 0.103 0.000 2.256 237 A HA 0.912 5.227 4.320 -0.009 0.000 0.318 237 A C 0.362 178.031 177.584 0.141 0.000 1.103 237 A CA -0.575 51.520 52.037 0.097 0.000 0.860 237 A CB 0.889 19.926 19.000 0.062 0.000 1.182 237 A HN 0.754 nan 8.150 nan 0.000 0.501 238 L N 0.184 121.465 121.223 0.097 0.000 2.352 238 L HA 0.538 4.873 4.340 -0.009 0.000 0.269 238 L C -0.740 176.166 176.870 0.060 0.000 1.034 238 L CA -0.954 53.940 54.840 0.089 0.000 0.806 238 L CB 1.652 43.713 42.059 0.003 0.000 1.244 238 L HN 0.366 nan 8.230 nan 0.000 0.447 239 V N 3.145 123.093 119.914 0.057 0.000 2.370 239 V HA 0.381 4.496 4.120 -0.009 0.000 0.283 239 V C 0.042 176.125 176.094 -0.018 0.000 1.023 239 V CA -0.285 62.018 62.300 0.004 0.000 0.857 239 V CB 1.537 33.319 31.823 -0.067 0.000 0.985 239 V HN 0.444 nan 8.190 nan 0.000 0.443 240 I N 5.369 125.958 120.570 0.032 0.000 2.321 240 I HA 0.358 4.522 4.170 -0.009 0.000 0.291 240 I C -0.842 175.414 176.117 0.232 0.000 0.998 240 I CA -0.672 60.656 61.300 0.046 0.000 1.227 240 I CB 1.005 38.997 38.000 -0.014 0.000 1.368 240 I HN 0.430 nan 8.210 nan 0.000 0.466 241 Y N 4.078 124.392 120.300 0.023 0.000 2.365 241 Y HA 0.126 4.671 4.550 -0.009 0.000 0.340 241 Y C 0.488 176.425 175.900 0.061 0.000 1.016 241 Y CA -1.224 56.912 58.100 0.060 0.000 1.196 241 Y CB 0.425 38.918 38.460 0.055 0.000 1.167 241 Y HN 0.459 nan 8.280 nan 0.000 0.509 242 D N 3.836 124.374 120.400 0.229 0.000 2.422 242 D HA 0.043 4.678 4.640 -0.009 0.000 0.227 242 D C 0.063 176.464 176.300 0.168 0.000 1.190 242 D CA 0.128 54.243 54.000 0.192 0.000 0.905 242 D CB 0.294 41.274 40.800 0.300 0.000 1.034 242 D HN 0.604 nan 8.370 nan 0.000 0.507 243 E N 2.739 123.031 120.200 0.153 0.000 2.423 243 E HA 0.045 4.390 4.350 -0.009 0.000 0.198 243 E C 1.553 178.226 176.600 0.122 0.000 1.038 243 E CA -0.137 56.341 56.400 0.130 0.000 1.011 243 E CB 0.898 30.672 29.700 0.123 0.000 1.118 243 E HN 0.342 nan 8.360 nan 0.000 0.451 244 V N 0.704 120.693 119.914 0.125 0.000 2.392 244 V HA -0.265 3.850 4.120 -0.009 0.000 0.249 244 V C 2.053 178.213 176.094 0.109 0.000 1.059 244 V CA 1.564 63.936 62.300 0.119 0.000 1.051 244 V CB -0.249 31.647 31.823 0.122 0.000 0.658 244 V HN 0.414 nan 8.190 nan 0.000 0.455 245 I N 0.254 120.893 120.570 0.115 0.000 2.385 245 I HA -0.139 4.026 4.170 -0.009 0.000 0.244 245 I C 2.764 178.931 176.117 0.084 0.000 1.089 245 I CA 1.689 63.048 61.300 0.098 0.000 1.410 245 I CB -0.559 37.538 38.000 0.162 0.000 1.117 245 I HN 0.475 nan 8.210 nan 0.000 0.429 246 T N 0.041 114.688 114.554 0.155 0.000 2.788 246 T HA 0.017 4.362 4.350 -0.009 0.000 0.268 246 T C 1.120 175.887 174.700 0.112 0.000 1.044 246 T CA 0.489 62.728 62.100 0.232 0.000 1.139 246 T CB -0.590 68.453 68.868 0.292 0.000 0.867 246 T HN 0.235 nan 8.240 nan 0.000 0.454 247 A N 0.723 123.588 122.820 0.074 0.000 2.520 247 A HA 0.499 4.814 4.320 -0.009 0.000 0.245 247 A C 0.470 178.099 177.584 0.075 0.000 1.072 247 A CA -0.276 51.749 52.037 -0.019 0.000 0.761 247 A CB -1.061 17.968 19.000 0.049 0.000 1.004 247 A HN 0.600 nan 8.150 nan 0.000 0.499 248 F N -0.434 119.483 119.950 -0.054 0.000 2.871 248 F HA -0.261 4.261 4.527 -0.008 0.000 0.326 248 F C 1.604 177.443 175.800 0.065 0.000 0.675 248 F CA 1.354 59.343 58.000 -0.020 0.000 1.188 248 F CB -1.152 37.843 39.000 -0.007 0.000 1.567 248 F HN 0.684 nan 8.300 nan 0.000 0.325 249 R N 0.054 120.550 120.500 -0.007 0.000 2.140 249 R HA 0.270 4.605 4.340 -0.009 0.000 0.213 249 R C 0.394 176.531 176.300 -0.271 0.000 1.059 249 R CA 1.182 57.134 56.100 -0.247 0.000 1.000 249 R CB -0.002 29.911 30.300 -0.646 0.000 0.910 249 R HN 0.166 nan 8.270 nan 0.000 0.455 253 G N 1.091 109.292 108.800 -0.999 0.000 2.362 253 G HA2 0.423 4.378 3.960 -0.009 0.000 0.288 253 G HA3 0.423 4.378 3.960 -0.009 0.000 0.288 253 G C -0.688 173.759 174.900 -0.756 0.000 1.305 253 G CA -0.211 44.355 45.100 -0.890 0.000 0.910 253 G HN 0.987 nan 8.290 nan 0.000 0.518 254 G N -1.327 107.221 108.800 -0.420 0.000 2.511 254 G HA2 0.695 4.650 3.960 -0.009 0.000 0.316 254 G HA3 0.695 4.650 3.960 -0.009 0.000 0.316 254 G C 1.322 176.183 174.900 -0.064 0.000 1.210 254 G CA 0.710 45.685 45.100 -0.208 0.000 0.969 254 G HN 1.808 nan 8.290 nan 0.000 0.492 255 A N -0.492 122.347 122.820 0.030 0.000 1.978 255 A HA -0.142 4.172 4.320 -0.009 0.000 0.220 255 A C 2.287 179.902 177.584 0.052 0.000 1.170 255 A CA 2.185 54.242 52.037 0.032 0.000 0.636 255 A CB -0.606 18.400 19.000 0.010 0.000 0.810 255 A HN 0.796 nan 8.150 nan 0.000 0.448 256 Q N -0.637 119.240 119.800 0.127 0.000 2.170 256 Q HA -0.194 4.141 4.340 -0.009 0.000 0.203 256 Q C 0.847 176.882 176.000 0.059 0.000 0.976 256 Q CA 1.562 57.475 55.803 0.183 0.000 0.858 256 Q CB -0.446 28.415 28.738 0.205 0.000 0.907 256 Q HN 0.638 nan 8.270 nan 0.000 0.433 257 D N 0.807 121.206 120.400 -0.002 0.000 2.183 257 D HA -0.057 4.578 4.640 -0.009 0.000 0.205 257 D C 2.004 178.289 176.300 -0.025 0.000 0.962 257 D CA 0.522 54.504 54.000 -0.030 0.000 0.849 257 D CB 0.108 40.861 40.800 -0.078 0.000 0.978 257 D HN 0.204 nan 8.370 nan 0.000 0.488 258 L N 0.781 121.986 121.223 -0.029 0.000 2.056 258 L HA -0.052 4.283 4.340 -0.009 0.000 0.207 258 L C 1.987 178.846 176.870 -0.018 0.000 1.078 258 L CA 1.450 56.273 54.840 -0.028 0.000 0.749 258 L CB -0.259 41.779 42.059 -0.035 0.000 0.901 258 L HN -0.067 nan 8.230 nan 0.000 0.433 259 L N -0.900 120.321 121.223 -0.004 0.000 2.554 259 L HA 0.328 4.663 4.340 -0.009 0.000 0.225 259 L C 1.352 178.236 176.870 0.024 0.000 1.104 259 L CA 0.441 55.284 54.840 0.005 0.000 0.866 259 L CB -0.510 41.555 42.059 0.011 0.000 1.047 259 L HN 0.451 nan 8.230 nan 0.000 0.468 260 G N 1.228 110.045 108.800 0.028 0.000 2.221 260 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.265 260 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.265 260 G C -0.149 174.773 174.900 0.037 0.000 1.041 260 G CA 0.210 45.325 45.100 0.024 0.000 0.807 260 G HN 0.139 nan 8.290 nan 0.000 0.502 261 V N -0.102 119.858 119.914 0.076 0.000 2.656 261 V HA 0.751 4.865 4.120 -0.009 0.000 0.307 261 V C 0.250 176.380 176.094 0.059 0.000 1.051 261 V CA -0.417 61.934 62.300 0.086 0.000 0.893 261 V CB 2.237 34.145 31.823 0.141 0.000 0.999 261 V HN 0.311 nan 8.190 nan 0.000 0.426 262 T N 6.752 121.273 114.554 -0.055 0.000 2.770 262 T HA 0.526 4.871 4.350 -0.009 0.000 0.283 262 T C -2.516 171.993 174.700 -0.319 0.000 0.988 262 T CA -0.985 61.020 62.100 -0.159 0.000 0.957 262 T CB 2.034 70.852 68.868 -0.083 0.000 0.930 262 T HN 0.539 nan 8.240 nan 0.000 0.443 263 P HA 0.459 nan 4.420 nan 0.000 0.297 263 P C -0.024 177.126 177.300 -0.251 0.000 1.307 263 P CA -0.453 62.298 63.100 -0.582 0.000 0.773 263 P CB 1.412 32.504 31.700 -1.013 0.000 1.265 264 D N -1.122 119.183 120.400 -0.158 0.000 2.216 264 D HA 0.156 4.791 4.640 -0.009 0.000 0.208 264 D C 0.572 176.793 176.300 -0.132 0.000 0.960 264 D CA 1.102 55.029 54.000 -0.122 0.000 0.861 264 D CB 0.334 41.081 40.800 -0.089 0.000 0.985 264 D HN 0.208 nan 8.370 nan 0.000 0.493 265 L N -0.193 120.963 121.223 -0.111 0.000 2.371 265 L HA 0.400 4.735 4.340 -0.009 0.000 0.262 265 L C -0.674 176.176 176.870 -0.033 0.000 1.006 265 L CA -0.395 54.408 54.840 -0.062 0.000 0.818 265 L CB 2.797 44.831 42.059 -0.042 0.000 1.354 265 L HN -0.313 nan 8.230 nan 0.000 0.415 266 T N 1.223 115.783 114.554 0.010 0.000 2.881 266 T HA 0.672 5.017 4.350 -0.009 0.000 0.290 266 T C -0.663 174.085 174.700 0.081 0.000 1.000 266 T CA -0.500 61.632 62.100 0.053 0.000 0.978 266 T CB 1.903 70.789 68.868 0.030 0.000 0.997 266 T HN 0.621 nan 8.240 nan 0.000 0.443 267 A N 3.611 126.488 122.820 0.095 0.000 2.312 267 A HA 0.937 5.251 4.320 -0.009 0.000 0.326 267 A C -0.810 176.832 177.584 0.097 0.000 1.172 267 A CA -0.582 51.513 52.037 0.098 0.000 0.821 267 A CB 0.493 19.532 19.000 0.066 0.000 1.166 267 A HN 0.805 nan 8.150 nan 0.000 0.493 268 L N 0.950 122.228 121.223 0.091 0.000 2.327 268 L HA 0.916 5.250 4.340 -0.009 0.000 0.258 268 L C 0.427 177.363 176.870 0.110 0.000 1.024 268 L CA -0.550 54.347 54.840 0.095 0.000 0.825 268 L CB 2.681 44.779 42.059 0.066 0.000 1.386 268 L HN 1.028 nan 8.230 nan 0.000 0.417 272 I N 0.208 120.827 120.570 0.081 0.000 3.444 272 I HA 0.321 4.486 4.170 -0.009 0.000 0.287 272 I C 1.583 177.819 176.117 0.199 0.000 1.302 272 I CA 1.751 63.124 61.300 0.121 0.000 1.368 272 I CB -0.331 37.777 38.000 0.181 0.000 1.048 272 I HN 0.239 nan 8.210 nan 0.000 0.487 273 G N 0.514 109.373 108.800 0.098 0.000 3.126 273 G HA2 0.320 4.275 3.960 -0.009 0.000 0.224 273 G HA3 0.320 4.275 3.960 -0.009 0.000 0.224 273 G C 1.320 176.196 174.900 -0.040 0.000 1.142 273 G CA 0.176 45.297 45.100 0.034 0.000 0.759 273 G HN 0.660 nan 8.290 nan 0.000 0.550 274 G N -0.602 108.174 108.800 -0.041 0.000 2.212 274 G HA2 0.132 4.087 3.960 -0.009 0.000 0.267 274 G HA3 0.132 4.087 3.960 -0.009 0.000 0.267 274 G C 1.254 176.138 174.900 -0.025 0.000 1.002 274 G CA 1.308 46.376 45.100 -0.054 0.000 0.729 274 G HN 1.844 nan 8.290 nan 0.000 0.517 275 G N -1.883 106.915 108.800 -0.004 0.000 2.352 275 G HA2 -0.153 3.802 3.960 -0.009 0.000 0.204 275 G HA3 -0.153 3.802 3.960 -0.009 0.000 0.204 275 G C 0.458 175.377 174.900 0.031 0.000 1.004 275 G CA 0.171 45.284 45.100 0.022 0.000 0.648 275 G HN 1.080 nan 8.290 nan 0.000 0.491 276 L N 1.933 123.161 121.223 0.010 0.000 2.439 276 L HA 0.455 4.790 4.340 -0.009 0.000 0.261 276 L C -1.811 175.078 176.870 0.033 0.000 1.153 276 L CA -1.918 52.928 54.840 0.011 0.000 0.808 276 L CB 0.754 42.798 42.059 -0.025 0.000 1.126 276 L HN -0.061 nan 8.230 nan 0.000 0.460 277 P HA 0.301 nan 4.420 nan 0.000 0.267 277 P C -0.831 176.513 177.300 0.073 0.000 1.205 277 P CA 0.290 63.428 63.100 0.063 0.000 0.765 277 P CB 0.780 32.515 31.700 0.059 0.000 0.828 278 I N 1.224 121.857 120.570 0.105 0.000 2.897 278 I HA 0.676 4.840 4.170 -0.009 0.000 0.299 278 I C -1.010 175.204 176.117 0.163 0.000 1.527 278 I CA -0.421 60.967 61.300 0.147 0.000 0.979 278 I CB 2.096 40.201 38.000 0.176 0.000 1.360 278 I HN 0.549 nan 8.210 nan 0.000 0.495 279 G N 3.291 112.210 108.800 0.199 0.000 2.684 279 G HA2 0.920 4.874 3.960 -0.009 0.000 0.290 279 G HA3 0.920 4.874 3.960 -0.009 0.000 0.290 279 G C -2.085 172.928 174.900 0.189 0.000 1.425 279 G CA -0.077 45.127 45.100 0.174 0.000 0.822 279 G HN 1.016 nan 8.290 nan 0.000 0.482 280 A N -0.694 122.187 122.820 0.101 0.000 2.610 280 A HA 0.950 5.265 4.320 -0.009 0.000 0.291 280 A C -1.589 176.012 177.584 0.030 0.000 1.086 280 A CA -0.620 51.366 52.037 -0.085 0.000 0.677 280 A CB 1.320 20.085 19.000 -0.392 0.000 1.278 280 A HN 2.231 nan 8.150 nan 0.000 0.414 281 Y N -1.834 118.340 120.300 -0.210 0.000 2.609 281 Y HA 0.863 5.408 4.550 -0.009 0.000 0.336 281 Y C -0.092 175.699 175.900 -0.181 0.000 1.129 281 Y CA -0.466 57.544 58.100 -0.149 0.000 1.040 281 Y CB 0.949 39.348 38.460 -0.102 0.000 1.310 281 Y HN 1.757 nan 8.280 nan 0.000 0.460 282 G N -0.551 108.196 108.800 -0.088 0.000 2.495 282 G HA2 0.688 4.643 3.960 -0.009 0.000 0.294 282 G HA3 0.688 4.643 3.960 -0.009 0.000 0.294 282 G C -0.879 173.977 174.900 -0.073 0.000 1.397 282 G CA -0.232 44.769 45.100 -0.164 0.000 0.790 282 G HN 1.763 nan 8.290 nan 0.000 0.486 283 G N -1.102 107.642 108.800 -0.094 0.000 2.399 283 G HA2 0.415 4.370 3.960 -0.009 0.000 0.256 283 G HA3 0.415 4.370 3.960 -0.009 0.000 0.256 283 G C -1.103 173.737 174.900 -0.099 0.000 1.236 283 G CA -0.770 44.275 45.100 -0.092 0.000 0.914 283 G HN 0.675 nan 8.290 nan 0.000 0.482 284 K N 1.069 121.400 120.400 -0.115 0.000 2.524 284 K HA 0.029 4.344 4.320 -0.009 0.000 0.279 284 K C 1.408 177.947 176.600 -0.102 0.000 0.993 284 K CA 0.326 56.544 56.287 -0.114 0.000 1.030 284 K CB 1.345 33.757 32.500 -0.147 0.000 0.891 284 K HN 0.609 nan 8.250 nan 0.000 0.488 285 K N 3.361 123.717 120.400 -0.072 0.000 2.044 285 K HA -0.267 4.048 4.320 -0.009 0.000 0.210 285 K C 0.963 177.543 176.600 -0.033 0.000 1.049 285 K CA 2.227 58.485 56.287 -0.049 0.000 0.927 285 K CB 0.124 32.605 32.500 -0.032 0.000 0.713 285 K HN 0.527 nan 8.250 nan 0.000 0.443 286 E N 1.117 121.300 120.200 -0.027 0.000 2.110 286 E HA -0.108 4.237 4.350 -0.009 0.000 0.193 286 E C 1.184 177.807 176.600 0.038 0.000 0.988 286 E CA 0.830 57.251 56.400 0.036 0.000 0.804 286 E CB -0.235 29.514 29.700 0.081 0.000 0.745 286 E HN 0.287 nan 8.360 nan 0.000 0.458 290 Q N 0.664 120.516 119.800 0.086 0.000 2.297 290 Q HA 0.058 4.393 4.340 -0.009 0.000 0.204 290 Q C 0.959 177.002 176.000 0.072 0.000 0.962 290 Q CA 0.647 56.504 55.803 0.089 0.000 0.879 290 Q CB 0.289 29.097 28.738 0.117 0.000 0.947 290 Q HN 0.038 nan 8.270 nan 0.000 0.462 291 V N 1.843 121.798 119.914 0.069 0.000 2.530 291 V HA 0.251 4.366 4.120 -0.009 0.000 0.282 291 V C 0.414 176.532 176.094 0.041 0.000 1.048 291 V CA -0.670 61.668 62.300 0.064 0.000 0.997 291 V CB 0.926 32.807 31.823 0.097 0.000 0.987 291 V HN 0.183 nan 8.190 nan 0.000 0.477 292 A N 7.736 130.576 122.820 0.034 0.000 2.520 292 A HA 0.369 4.684 4.320 -0.009 0.000 0.235 292 A C -0.915 176.673 177.584 0.007 0.000 1.065 292 A CA -0.628 51.431 52.037 0.037 0.000 0.764 292 A CB -0.116 18.930 19.000 0.077 0.000 1.002 292 A HN 0.785 nan 8.150 nan 0.000 0.502 293 P HA 0.095 nan 4.420 nan 0.000 0.255 293 P C 1.066 178.387 177.300 0.036 0.000 1.248 293 P CA 0.201 63.325 63.100 0.040 0.000 0.807 293 P CB 0.206 31.928 31.700 0.037 0.000 1.150 294 L N -1.080 120.161 121.223 0.030 0.000 2.072 294 L HA 0.088 4.422 4.340 -0.009 0.000 0.205 294 L C 1.472 178.364 176.870 0.036 0.000 1.079 294 L CA 1.445 56.302 54.840 0.029 0.000 0.752 294 L CB -0.673 41.400 42.059 0.023 0.000 0.906 294 L HN 0.106 nan 8.230 nan 0.000 0.436 295 G N -1.921 106.906 108.800 0.044 0.000 3.140 295 G HA2 0.395 4.349 3.960 -0.009 0.000 0.271 295 G HA3 0.395 4.349 3.960 -0.009 0.000 0.271 295 G C -2.355 172.581 174.900 0.059 0.000 1.370 295 G CA -0.417 44.713 45.100 0.050 0.000 1.014 295 G HN -0.169 nan 8.290 nan 0.000 0.541 296 P HA 0.217 nan 4.420 nan 0.000 0.255 296 P C 0.402 177.752 177.300 0.084 0.000 1.248 296 P CA 0.302 63.440 63.100 0.064 0.000 0.807 296 P CB 0.511 32.236 31.700 0.043 0.000 1.150 297 A N 0.485 123.353 122.820 0.082 0.000 2.310 297 A HA 0.250 4.564 4.320 -0.009 0.000 0.300 297 A C -0.706 176.946 177.584 0.114 0.000 1.269 297 A CA -0.433 51.657 52.037 0.087 0.000 0.909 297 A CB -0.664 18.371 19.000 0.058 0.000 1.144 297 A HN 0.093 nan 8.150 nan 0.000 0.540 298 Y N 2.475 122.784 120.300 0.015 0.000 2.346 298 Y HA 0.414 4.959 4.550 -0.009 0.000 0.330 298 Y C 0.465 176.377 175.900 0.020 0.000 1.178 298 Y CA 0.764 58.877 58.100 0.021 0.000 1.331 298 Y CB 0.641 39.109 38.460 0.013 0.000 1.253 298 Y HN 0.714 nan 8.280 nan 0.000 0.529 299 Q N 4.657 124.127 119.800 -0.550 0.000 2.352 299 Q HA 0.679 5.014 4.340 -0.009 0.000 0.270 299 Q C -2.137 173.529 176.000 -0.557 0.000 1.006 299 Q CA -0.359 55.230 55.803 -0.357 0.000 0.880 299 Q CB 1.859 30.541 28.738 -0.094 0.000 1.392 299 Q HN 0.913 nan 8.270 nan 0.000 0.401 300 A N 1.264 123.894 122.820 -0.315 0.000 3.613 300 A HA 1.029 5.343 4.320 -0.009 0.000 0.276 300 A C -0.612 176.963 177.584 -0.015 0.000 1.115 300 A CA -0.281 51.642 52.037 -0.190 0.000 0.652 300 A CB 1.101 20.017 19.000 -0.140 0.000 1.498 300 A HN 1.541 nan 8.150 nan 0.000 0.710 301 G N -0.739 108.080 108.800 0.033 0.000 2.677 301 G HA2 0.517 4.472 3.960 -0.009 0.000 0.321 301 G HA3 0.517 4.472 3.960 -0.009 0.000 0.321 301 G C -0.433 174.499 174.900 0.054 0.000 1.449 301 G CA -0.046 45.087 45.100 0.055 0.000 1.064 301 G HN 1.006 nan 8.290 nan 0.000 0.627 305 G N 2.025 110.840 108.800 0.025 0.000 2.168 305 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.257 305 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.257 305 G C 0.265 175.071 174.900 -0.156 0.000 0.997 305 G CA 0.585 45.612 45.100 -0.121 0.000 0.708 305 G HN 2.074 nan 8.290 nan 0.000 0.520 306 N N 0.230 118.854 118.700 -0.127 0.000 2.395 306 N HA 0.154 4.888 4.740 -0.009 0.000 0.246 306 N C -1.197 174.166 175.510 -0.246 0.000 1.246 306 N CA -0.310 52.637 53.050 -0.172 0.000 0.879 306 N CB 1.220 39.630 38.487 -0.127 0.000 1.098 306 N HN 0.066 nan 8.380 nan 0.000 0.444 307 P HA -0.060 nan 4.420 nan 0.000 0.220 307 P C 1.084 178.222 177.300 -0.270 0.000 1.148 307 P CA 1.403 64.294 63.100 -0.348 0.000 0.803 307 P CB 0.020 31.383 31.700 -0.562 0.000 0.782 308 A N -0.691 121.990 122.820 -0.233 0.000 1.854 308 A HA -0.038 4.277 4.320 -0.009 0.000 0.214 308 A C 1.652 179.126 177.584 -0.183 0.000 1.192 308 A CA 1.122 53.053 52.037 -0.177 0.000 0.611 308 A CB -1.293 17.630 19.000 -0.129 0.000 0.832 308 A HN 0.150 nan 8.150 nan 0.000 0.442 312 S N 0.462 115.987 115.700 -0.291 0.000 2.356 312 S HA -0.011 4.453 4.470 -0.009 0.000 0.223 312 S C 2.035 176.446 174.600 -0.316 0.000 1.032 312 S CA 2.588 60.643 58.200 -0.243 0.000 1.005 312 S CB -0.615 62.482 63.200 -0.172 0.000 0.867 312 S HN 1.140 nan 8.310 nan 0.000 0.449 313 G N 1.542 110.033 108.800 -0.515 0.000 2.446 313 G HA2 -0.150 3.805 3.960 -0.009 0.000 0.217 313 G HA3 -0.150 3.805 3.960 -0.009 0.000 0.217 313 G C 1.416 175.867 174.900 -0.748 0.000 1.168 313 G CA 1.001 45.676 45.100 -0.708 0.000 0.771 313 G HN 0.568 nan 8.290 nan 0.000 0.551 314 I N 1.449 121.467 120.570 -0.920 0.000 2.163 314 I HA -0.235 3.930 4.170 -0.009 0.000 0.243 314 I C 3.303 179.345 176.117 -0.125 0.000 1.085 314 I CA 1.112 62.192 61.300 -0.367 0.000 1.347 314 I CB -0.242 37.595 38.000 -0.273 0.000 1.044 314 I HN 0.258 nan 8.210 nan 0.000 0.408 315 A N -0.346 122.379 122.820 -0.158 0.000 1.902 315 A HA -0.280 4.035 4.320 -0.009 0.000 0.217 315 A C 2.539 180.164 177.584 0.069 0.000 1.181 315 A CA 1.861 53.880 52.037 -0.030 0.000 0.623 315 A CB -1.320 17.567 19.000 -0.189 0.000 0.818 315 A HN 0.626 nan 8.150 nan 0.000 0.443 316 C N -0.282 118.984 119.300 -0.057 0.000 2.436 316 C HA -0.062 4.393 4.460 -0.009 0.000 0.277 316 C C 2.586 177.561 174.990 -0.025 0.000 1.241 316 C CA 1.221 60.200 59.018 -0.066 0.000 1.721 316 C CB -1.439 26.247 27.740 -0.091 0.000 2.043 316 C HN 0.583 nan 8.230 nan 0.000 0.472 317 L N 0.437 121.661 121.223 0.001 0.000 2.191 317 L HA -0.129 4.206 4.340 -0.009 0.000 0.212 317 L C 2.618 179.603 176.870 0.192 0.000 1.103 317 L CA 1.749 56.655 54.840 0.110 0.000 0.769 317 L CB -1.025 41.107 42.059 0.122 0.000 0.908 317 L HN 0.550 nan 8.230 nan 0.000 0.438 318 E N -0.245 120.018 120.200 0.105 0.000 2.106 318 E HA -0.161 4.184 4.350 -0.009 0.000 0.192 318 E C 2.300 178.848 176.600 -0.086 0.000 0.984 318 E CA 0.964 57.391 56.400 0.044 0.000 0.806 318 E CB 0.028 29.803 29.700 0.126 0.000 0.750 318 E HN 0.259 nan 8.360 nan 0.000 0.458 319 V N 1.466 121.304 119.914 -0.126 0.000 2.295 319 V HA -0.242 3.873 4.120 -0.009 0.000 0.246 319 V C 2.185 178.213 176.094 -0.110 0.000 1.049 319 V CA 1.470 63.635 62.300 -0.224 0.000 1.024 319 V CB -0.368 31.226 31.823 -0.382 0.000 0.648 319 V HN 0.282 nan 8.190 nan 0.000 0.447 320 L N -0.447 120.782 121.223 0.011 0.000 2.551 320 L HA -0.125 4.210 4.340 -0.009 0.000 0.228 320 L C 2.359 179.325 176.870 0.160 0.000 1.153 320 L CA 0.883 55.812 54.840 0.148 0.000 0.851 320 L CB -0.514 41.786 42.059 0.400 0.000 0.959 320 L HN 0.412 nan 8.230 nan 0.000 0.451 321 Q N -0.312 119.457 119.800 -0.051 0.000 2.435 321 Q HA -0.046 4.289 4.340 -0.009 0.000 0.207 321 Q C 0.348 176.262 176.000 -0.143 0.000 0.956 321 Q CA 0.180 55.812 55.803 -0.286 0.000 0.917 321 Q CB 0.141 28.707 28.738 -0.286 0.000 0.997 321 Q HN 0.536 nan 8.270 nan 0.000 0.497 322 Q N 1.600 121.349 119.800 -0.085 0.000 2.330 322 Q HA -0.029 4.305 4.340 -0.009 0.000 0.279 322 Q C -0.424 175.560 176.000 -0.027 0.000 1.024 322 Q CA 0.149 55.915 55.803 -0.061 0.000 0.900 322 Q CB 0.523 29.223 28.738 -0.063 0.000 1.221 322 Q HN 0.073 nan 8.270 nan 0.000 0.396 323 E N 0.946 121.136 120.200 -0.018 0.000 2.452 323 E HA -0.010 4.335 4.350 -0.009 0.000 0.261 323 E C 0.916 177.528 176.600 0.020 0.000 0.987 323 E CA 1.087 57.492 56.400 0.007 0.000 0.926 323 E CB 0.591 30.293 29.700 0.003 0.000 0.934 323 E HN 0.950 nan 8.360 nan 0.000 0.452 324 G N 2.591 111.419 108.800 0.047 0.000 2.176 324 G HA2 -0.341 3.614 3.960 -0.009 0.000 0.253 324 G HA3 -0.341 3.614 3.960 -0.009 0.000 0.253 324 G C 0.776 175.702 174.900 0.043 0.000 0.979 324 G CA 0.500 45.630 45.100 0.049 0.000 0.641 324 G HN 0.540 nan 8.290 nan 0.000 0.530 325 L N -0.958 120.278 121.223 0.021 0.000 2.027 325 L HA 0.112 4.447 4.340 -0.009 0.000 0.206 325 L C 2.559 179.367 176.870 -0.103 0.000 1.074 325 L CA 2.144 56.937 54.840 -0.077 0.000 0.745 325 L CB -0.198 41.757 42.059 -0.175 0.000 0.898 325 L HN 0.312 nan 8.230 nan 0.000 0.433 326 Y N 0.180 120.524 120.300 0.074 0.000 2.337 326 Y HA -0.163 4.382 4.550 -0.008 0.000 0.293 326 Y C 2.455 178.402 175.900 0.079 0.000 1.123 326 Y CA 1.162 59.315 58.100 0.089 0.000 1.201 326 Y CB -0.170 38.358 38.460 0.114 0.000 1.011 326 Y HN 0.247 nan 8.280 nan 0.000 0.545 327 E N 0.292 120.609 120.200 0.195 0.000 2.085 327 E HA -0.232 4.113 4.350 -0.009 0.000 0.194 327 E C 2.037 178.692 176.600 0.093 0.000 0.994 327 E CA 1.510 57.986 56.400 0.128 0.000 0.801 327 E CB -0.133 29.625 29.700 0.096 0.000 0.743 327 E HN 0.156 nan 8.360 nan 0.000 0.453 328 K N 0.892 121.332 120.400 0.067 0.000 2.057 328 K HA -0.097 4.217 4.320 -0.009 0.000 0.207 328 K C 1.812 178.443 176.600 0.053 0.000 1.049 328 K CA 1.177 57.492 56.287 0.047 0.000 0.931 328 K CB -0.365 32.149 32.500 0.024 0.000 0.714 328 K HN 0.107 nan 8.250 nan 0.000 0.440 329 L N 0.580 121.833 121.223 0.050 0.000 2.083 329 L HA -0.188 4.147 4.340 -0.009 0.000 0.209 329 L C 2.223 179.152 176.870 0.098 0.000 1.083 329 L CA 1.634 56.513 54.840 0.064 0.000 0.752 329 L CB -0.612 41.480 42.059 0.056 0.000 0.899 329 L HN 0.341 nan 8.230 nan 0.000 0.433 330 D N 0.162 120.634 120.400 0.120 0.000 2.097 330 D HA -0.190 4.445 4.640 -0.009 0.000 0.197 330 D C 2.061 178.407 176.300 0.077 0.000 0.984 330 D CA 1.365 55.433 54.000 0.113 0.000 0.826 330 D CB 0.138 41.010 40.800 0.121 0.000 0.973 330 D HN 0.289 nan 8.370 nan 0.000 0.460 331 E N -0.255 119.986 120.200 0.069 0.000 2.051 331 E HA -0.132 4.213 4.350 -0.009 0.000 0.192 331 E C 2.391 179.022 176.600 0.052 0.000 0.991 331 E CA 0.618 57.050 56.400 0.053 0.000 0.799 331 E CB -0.096 29.634 29.700 0.050 0.000 0.748 331 E HN 0.323 nan 8.360 nan 0.000 0.449 332 L N 0.291 121.550 121.223 0.060 0.000 2.083 332 L HA -0.116 4.219 4.340 -0.009 0.000 0.209 332 L C 2.553 179.459 176.870 0.060 0.000 1.083 332 L CA 1.146 56.027 54.840 0.068 0.000 0.752 332 L CB -0.725 41.384 42.059 0.082 0.000 0.899 332 L HN 0.278 nan 8.230 nan 0.000 0.433 333 G N -0.347 108.487 108.800 0.056 0.000 2.446 333 G HA2 -0.285 3.670 3.960 -0.009 0.000 0.217 333 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.217 333 G C 1.783 176.684 174.900 0.002 0.000 1.168 333 G CA 0.849 45.969 45.100 0.032 0.000 0.771 333 G HN 0.471 nan 8.290 nan 0.000 0.551 334 A N 0.324 123.153 122.820 0.015 0.000 1.917 334 A HA -0.104 4.210 4.320 -0.009 0.000 0.219 334 A C 2.540 180.121 177.584 -0.004 0.000 1.182 334 A CA 2.682 54.720 52.037 0.002 0.000 0.633 334 A CB -1.104 17.904 19.000 0.015 0.000 0.819 334 A HN 0.327 nan 8.150 nan 0.000 0.448 335 T N -0.125 114.437 114.554 0.012 0.000 2.708 335 T HA -0.130 4.215 4.350 -0.009 0.000 0.266 335 T C 1.838 176.539 174.700 0.001 0.000 1.037 335 T CA 1.481 63.590 62.100 0.016 0.000 1.146 335 T CB -0.378 68.513 68.868 0.039 0.000 0.865 335 T HN 0.310 nan 8.240 nan 0.000 0.435 336 L N 1.523 122.743 121.223 -0.004 0.000 1.994 336 L HA -0.034 4.300 4.340 -0.009 0.000 0.208 336 L C 2.498 179.301 176.870 -0.112 0.000 1.071 336 L CA 2.005 56.820 54.840 -0.041 0.000 0.745 336 L CB -0.850 41.183 42.059 -0.043 0.000 0.892 336 L HN 0.323 nan 8.230 nan 0.000 0.431 337 E N -0.411 119.714 120.200 -0.124 0.000 2.070 337 E HA -0.340 4.004 4.350 -0.009 0.000 0.197 337 E C 2.303 178.846 176.600 -0.095 0.000 1.004 337 E CA 1.817 58.130 56.400 -0.146 0.000 0.805 337 E CB -0.216 29.413 29.700 -0.117 0.000 0.744 337 E HN 0.534 nan 8.360 nan 0.000 0.451 338 K N -0.355 120.011 120.400 -0.056 0.000 2.032 338 K HA -0.129 4.185 4.320 -0.009 0.000 0.209 338 K C 2.133 178.717 176.600 -0.027 0.000 1.048 338 K CA 1.617 57.884 56.287 -0.033 0.000 0.927 338 K CB -0.445 32.045 32.500 -0.017 0.000 0.712 338 K HN 0.239 nan 8.250 nan 0.000 0.441 339 G N 1.082 109.865 108.800 -0.028 0.000 2.402 339 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.216 339 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.216 339 G C 1.499 176.384 174.900 -0.025 0.000 1.162 339 G CA 0.885 45.974 45.100 -0.018 0.000 0.777 339 G HN 0.276 nan 8.290 nan 0.000 0.539 340 I N 0.280 120.811 120.570 -0.064 0.000 2.252 340 I HA -0.106 4.059 4.170 -0.009 0.000 0.245 340 I C 2.677 178.816 176.117 0.037 0.000 1.102 340 I CA 0.608 61.868 61.300 -0.067 0.000 1.385 340 I CB -0.170 37.718 38.000 -0.187 0.000 1.064 340 I HN 0.131 nan 8.210 nan 0.000 0.414 341 L N 0.264 121.483 121.223 -0.006 0.000 2.056 341 L HA -0.199 4.135 4.340 -0.009 0.000 0.207 341 L C 2.486 179.382 176.870 0.042 0.000 1.078 341 L CA 1.460 56.306 54.840 0.011 0.000 0.749 341 L CB -0.578 41.465 42.059 -0.026 0.000 0.901 341 L HN 0.216 nan 8.230 nan 0.000 0.433 342 E N -0.460 119.758 120.200 0.030 0.000 2.118 342 E HA -0.246 4.099 4.350 -0.009 0.000 0.195 342 E C 2.302 178.948 176.600 0.077 0.000 0.992 342 E CA 0.992 57.412 56.400 0.034 0.000 0.804 342 E CB 0.012 29.722 29.700 0.017 0.000 0.741 342 E HN 0.438 nan 8.360 nan 0.000 0.458 343 Q N -0.220 119.662 119.800 0.135 0.000 2.119 343 Q HA -0.067 4.267 4.340 -0.009 0.000 0.201 343 Q C 2.155 178.442 176.000 0.479 0.000 0.972 343 Q CA 1.193 57.160 55.803 0.272 0.000 0.847 343 Q CB -0.217 28.636 28.738 0.193 0.000 0.903 343 Q HN 0.255 nan 8.270 nan 0.000 0.433 344 A N 1.094 124.173 122.820 0.432 0.000 1.898 344 A HA -0.049 4.266 4.320 -0.009 0.000 0.216 344 A C 2.326 179.955 177.584 0.075 0.000 1.181 344 A CA 1.771 53.933 52.037 0.209 0.000 0.620 344 A CB -0.590 18.439 19.000 0.049 0.000 0.819 344 A HN 0.348 nan 8.150 nan 0.000 0.442 345 A N -0.016 122.837 122.820 0.056 0.000 1.898 345 A HA -0.159 4.156 4.320 -0.009 0.000 0.216 345 A C 2.139 179.714 177.584 -0.015 0.000 1.181 345 A CA 1.989 54.030 52.037 0.006 0.000 0.620 345 A CB -0.474 18.524 19.000 -0.003 0.000 0.819 345 A HN 0.572 nan 8.150 nan 0.000 0.442 346 K N -1.069 119.310 120.400 -0.036 0.000 2.026 346 K HA -0.197 4.117 4.320 -0.009 0.000 0.208 346 K C 1.255 177.707 176.600 -0.247 0.000 1.048 346 K CA 1.663 57.844 56.287 -0.177 0.000 0.929 346 K CB -0.267 32.061 32.500 -0.286 0.000 0.713 346 K HN 0.650 nan 8.250 nan 0.000 0.439 347 H N 0.165 119.283 119.070 0.082 0.000 2.517 347 H HA 0.136 4.687 4.556 -0.009 0.000 0.282 347 H C -0.297 175.038 175.328 0.012 0.000 1.023 347 H CA 0.300 56.389 56.048 0.069 0.000 1.169 347 H CB -0.010 29.839 29.762 0.145 0.000 1.454 347 H HN 0.356 nan 8.280 nan 0.000 0.556 348 N N 0.774 119.506 118.700 0.053 0.000 2.740 348 N HA -0.148 4.587 4.740 -0.009 0.000 0.248 348 N C -0.846 174.645 175.510 -0.033 0.000 1.062 348 N CA 0.138 53.190 53.050 0.004 0.000 0.704 348 N CB -0.745 37.747 38.487 0.009 0.000 0.968 348 N HN 0.234 nan 8.380 nan 0.000 0.547 349 I N 0.491 121.000 120.570 -0.102 0.000 2.353 349 I HA 0.165 4.330 4.170 -0.009 0.000 0.293 349 I C 0.402 176.408 176.117 -0.185 0.000 0.992 349 I CA -0.304 60.870 61.300 -0.210 0.000 1.268 349 I CB 0.969 38.624 38.000 -0.575 0.000 1.387 349 I HN 0.034 nan 8.210 nan 0.000 0.478 350 D N 7.433 127.769 120.400 -0.107 0.000 2.336 350 D HA 0.414 5.049 4.640 -0.009 0.000 0.249 350 D C 0.102 176.325 176.300 -0.128 0.000 1.213 350 D CA 0.222 54.170 54.000 -0.086 0.000 0.870 350 D CB 0.814 41.593 40.800 -0.034 0.000 1.076 350 D HN 0.450 nan 8.370 nan 0.000 0.483 351 I N -1.286 119.174 120.570 -0.184 0.000 2.865 351 I HA 0.650 4.815 4.170 -0.009 0.000 0.302 351 I C -0.319 175.715 176.117 -0.138 0.000 1.140 351 I CA -0.889 60.263 61.300 -0.247 0.000 1.021 351 I CB 2.571 40.319 38.000 -0.420 0.000 1.233 351 I HN 0.125 nan 8.210 nan 0.000 0.427 352 T N 2.377 116.880 114.554 -0.086 0.000 2.908 352 T HA 0.737 5.082 4.350 -0.009 0.000 0.290 352 T C -0.998 173.710 174.700 0.013 0.000 1.034 352 T CA -0.775 61.307 62.100 -0.031 0.000 1.010 352 T CB 1.996 70.853 68.868 -0.018 0.000 1.068 352 T HN 0.807 nan 8.240 nan 0.000 0.481 353 L N 2.191 123.404 121.223 -0.015 0.000 2.406 353 L HA 0.567 4.902 4.340 -0.009 0.000 0.272 353 L C -1.366 175.491 176.870 -0.022 0.000 0.980 353 L CA -0.822 53.974 54.840 -0.073 0.000 0.831 353 L CB 1.626 43.584 42.059 -0.168 0.000 1.253 353 L HN 0.660 nan 8.230 nan 0.000 0.406 354 N N 4.673 123.387 118.700 0.023 0.000 2.425 354 N HA 0.455 5.190 4.740 -0.009 0.000 0.268 354 N C -1.119 174.360 175.510 -0.052 0.000 0.991 354 N CA -0.329 52.739 53.050 0.029 0.000 0.931 354 N CB 1.789 40.364 38.487 0.147 0.000 1.130 354 N HN 0.536 nan 8.380 nan 0.000 0.493 355 R N 2.207 122.676 120.500 -0.052 0.000 2.686 355 R HA 0.584 4.918 4.340 -0.009 0.000 0.286 355 R C -1.654 174.637 176.300 -0.015 0.000 0.969 355 R CA -0.781 55.290 56.100 -0.048 0.000 0.898 355 R CB 1.092 31.351 30.300 -0.069 0.000 1.183 355 R HN 0.368 nan 8.270 nan 0.000 0.456 356 L N 4.675 125.920 121.223 0.037 0.000 2.404 356 L HA 0.444 4.779 4.340 -0.009 0.000 0.272 356 L C -0.708 176.296 176.870 0.224 0.000 0.980 356 L CA -0.074 54.781 54.840 0.026 0.000 0.836 356 L CB 1.279 43.206 42.059 -0.220 0.000 1.238 356 L HN 0.814 nan 8.230 nan 0.000 0.408 357 K N 3.081 123.588 120.400 0.178 0.000 1.941 357 K HA -0.215 4.100 4.320 -0.009 0.000 0.187 357 K C 0.791 177.516 176.600 0.208 0.000 1.490 357 K CA 2.090 58.525 56.287 0.247 0.000 0.446 357 K CB -1.691 31.079 32.500 0.449 0.000 0.688 357 K HN 0.924 nan 8.250 nan 0.000 0.803 358 G N 0.256 109.195 108.800 0.232 0.000 3.496 358 G HA2 0.492 4.446 3.960 -0.009 0.000 0.273 358 G HA3 0.492 4.446 3.960 -0.009 0.000 0.273 358 G C -0.435 174.570 174.900 0.175 0.000 1.279 358 G CA 0.658 45.854 45.100 0.160 0.000 1.041 358 G HN 0.648 nan 8.290 nan 0.000 0.539 359 A N 0.371 123.308 122.820 0.196 0.000 2.393 359 A HA 0.840 5.155 4.320 -0.009 0.000 0.306 359 A C -0.952 176.627 177.584 -0.008 0.000 1.050 359 A CA -0.674 51.420 52.037 0.095 0.000 0.724 359 A CB 1.581 20.711 19.000 0.216 0.000 1.248 359 A HN 0.910 nan 8.150 nan 0.000 0.424 360 L N -1.069 120.061 121.223 -0.155 0.000 2.540 360 L HA 0.966 5.301 4.340 -0.009 0.000 0.256 360 L C -0.656 176.017 176.870 -0.329 0.000 1.001 360 L CA -0.393 54.303 54.840 -0.239 0.000 0.843 360 L CB 1.716 43.575 42.059 -0.333 0.000 1.436 360 L HN 0.379 nan 8.230 nan 0.000 0.410 361 T N 0.794 115.137 114.554 -0.352 0.000 2.861 361 T HA 0.701 5.045 4.350 -0.009 0.000 0.287 361 T C -0.886 173.472 174.700 -0.570 0.000 1.003 361 T CA -0.506 61.330 62.100 -0.441 0.000 0.977 361 T CB 1.958 70.490 68.868 -0.561 0.000 0.996 361 T HN 0.545 nan 8.240 nan 0.000 0.448 362 V N 4.139 123.766 119.914 -0.478 0.000 2.370 362 V HA 0.402 4.517 4.120 -0.009 0.000 0.279 362 V C -1.033 174.798 176.094 -0.438 0.000 1.029 362 V CA -0.690 61.348 62.300 -0.437 0.000 0.870 362 V CB 0.139 31.738 31.823 -0.373 0.000 0.984 362 V HN 0.771 nan 8.190 nan 0.000 0.451 363 Y N 3.851 123.993 120.300 -0.263 0.000 2.387 363 Y HA 0.561 5.106 4.550 -0.008 0.000 0.336 363 Y C -0.116 175.572 175.900 -0.354 0.000 1.067 363 Y CA -0.939 57.054 58.100 -0.179 0.000 1.114 363 Y CB 1.355 39.757 38.460 -0.097 0.000 1.208 363 Y HN 0.520 nan 8.280 nan 0.000 0.458 364 F N 2.066 122.090 119.950 0.125 0.000 2.377 364 F HA 0.504 5.026 4.527 -0.009 0.000 0.360 364 F C 0.500 176.307 175.800 0.011 0.000 1.147 364 F CA -0.060 57.952 58.000 0.019 0.000 1.170 364 F CB 0.843 39.845 39.000 0.004 0.000 1.339 364 F HN 0.452 nan 8.300 nan 0.000 0.552 365 T N -0.157 114.439 114.554 0.070 0.000 2.676 365 T HA 0.223 4.568 4.350 -0.009 0.000 0.308 365 T C 0.462 175.148 174.700 -0.024 0.000 1.740 365 T CA 0.015 62.128 62.100 0.021 0.000 0.982 365 T CB 0.981 69.846 68.868 -0.005 0.000 1.724 365 T HN 0.454 nan 8.240 nan 0.000 0.497 366 T N -0.668 113.866 114.554 -0.033 0.000 3.001 366 T HA 0.338 4.683 4.350 -0.009 0.000 0.251 366 T C 0.474 175.141 174.700 -0.055 0.000 1.040 366 T CA -0.116 61.958 62.100 -0.044 0.000 0.985 366 T CB -0.562 68.284 68.868 -0.037 0.000 1.011 366 T HN 0.584 nan 8.240 nan 0.000 0.509 367 N N 2.017 120.676 118.700 -0.067 0.000 2.530 367 N HA 0.317 5.052 4.740 -0.009 0.000 0.273 367 N C -0.674 174.769 175.510 -0.111 0.000 1.173 367 N CA -0.245 52.754 53.050 -0.086 0.000 0.967 367 N CB 0.656 39.084 38.487 -0.099 0.000 1.109 367 N HN 0.047 nan 8.380 nan 0.000 0.453 368 T N 2.428 116.923 114.554 -0.099 0.000 2.870 368 T HA 0.143 4.488 4.350 -0.009 0.000 0.300 368 T C 0.267 174.878 174.700 -0.148 0.000 0.989 368 T CA -0.082 61.955 62.100 -0.104 0.000 1.139 368 T CB 0.188 69.013 68.868 -0.072 0.000 0.920 368 T HN 0.242 nan 8.240 nan 0.000 0.537 369 I N 3.933 124.378 120.570 -0.208 0.000 2.307 369 I HA 0.290 4.455 4.170 -0.009 0.000 0.289 369 I C 0.959 177.020 176.117 -0.093 0.000 1.021 369 I CA -0.088 61.050 61.300 -0.270 0.000 1.224 369 I CB 0.860 38.432 38.000 -0.714 0.000 1.376 369 I HN 0.827 nan 8.210 nan 0.000 0.470 370 E N 3.011 123.188 120.200 -0.038 0.000 2.601 370 E HA 0.067 4.412 4.350 -0.009 0.000 0.219 370 E C -0.762 175.928 176.600 0.150 0.000 0.964 370 E CA -0.023 56.403 56.400 0.043 0.000 1.050 370 E CB 0.967 30.648 29.700 -0.031 0.000 1.068 370 E HN 0.799 nan 8.360 nan 0.000 0.496 371 D N -2.197 118.257 120.400 0.090 0.000 2.665 371 D HA -0.056 4.579 4.640 -0.009 0.000 0.287 371 D C 0.133 176.187 176.300 -0.409 0.000 1.266 371 D CA -0.782 53.221 54.000 0.006 0.000 0.830 371 D CB -0.099 40.694 40.800 -0.012 0.000 1.356 371 D HN -0.211 nan 8.370 nan 0.000 0.437 372 Y N 0.490 120.205 120.300 -0.975 0.000 2.200 372 Y HA -0.122 4.423 4.550 -0.009 0.000 0.290 372 Y C 1.757 177.400 175.900 -0.429 0.000 1.137 372 Y CA 2.347 59.768 58.100 -1.131 0.000 1.163 372 Y CB -0.221 37.690 38.460 -0.915 0.000 0.988 372 Y HN 0.605 nan 8.280 nan 0.000 0.518 373 D N 0.038 120.228 120.400 -0.350 0.000 2.116 373 D HA -0.267 4.368 4.640 -0.009 0.000 0.193 373 D C 2.105 178.235 176.300 -0.284 0.000 0.998 373 D CA 1.766 55.584 54.000 -0.304 0.000 0.836 373 D CB -0.136 40.580 40.800 -0.140 0.000 0.951 373 D HN 0.478 nan 8.370 nan 0.000 0.449 374 A N 1.071 123.753 122.820 -0.231 0.000 1.877 374 A HA 0.006 4.321 4.320 -0.009 0.000 0.216 374 A C 2.511 179.967 177.584 -0.215 0.000 1.186 374 A CA 2.492 54.411 52.037 -0.197 0.000 0.620 374 A CB -0.940 17.954 19.000 -0.177 0.000 0.822 374 A HN 0.375 nan 8.150 nan 0.000 0.443 375 A N -0.708 121.982 122.820 -0.217 0.000 1.908 375 A HA -0.254 4.061 4.320 -0.009 0.000 0.218 375 A C 2.200 179.779 177.584 -0.009 0.000 1.181 375 A CA 1.931 53.928 52.037 -0.066 0.000 0.627 375 A CB -0.653 18.495 19.000 0.246 0.000 0.818 375 A HN 0.679 nan 8.150 nan 0.000 0.445 376 Q N -0.805 118.891 119.800 -0.173 0.000 2.226 376 Q HA -0.218 4.117 4.340 -0.009 0.000 0.204 376 Q C 0.980 176.921 176.000 -0.099 0.000 0.975 376 Q CA 1.680 57.399 55.803 -0.141 0.000 0.866 376 Q CB -0.129 28.304 28.738 -0.508 0.000 0.915 376 Q HN 0.558 nan 8.270 nan 0.000 0.440 377 D N 0.498 120.825 120.400 -0.122 0.000 2.347 377 D HA -0.038 4.597 4.640 -0.009 0.000 0.215 377 D C 0.417 176.688 176.300 -0.048 0.000 0.976 377 D CA 0.807 54.758 54.000 -0.082 0.000 0.884 377 D CB -0.032 40.713 40.800 -0.090 0.000 0.915 377 D HN 0.425 nan 8.370 nan 0.000 0.526 378 T N -1.250 113.281 114.554 -0.039 0.000 2.766 378 T HA 0.013 4.357 4.350 -0.009 0.000 0.295 378 T C 0.291 175.014 174.700 0.039 0.000 1.024 378 T CA -0.736 61.377 62.100 0.021 0.000 1.018 378 T CB 1.390 70.310 68.868 0.087 0.000 1.002 378 T HN -0.236 nan 8.240 nan 0.000 0.532 379 D N 0.283 120.747 120.400 0.105 0.000 2.422 379 D HA 0.273 4.908 4.640 -0.009 0.000 0.227 379 D C 1.437 177.789 176.300 0.085 0.000 1.190 379 D CA -0.095 53.953 54.000 0.079 0.000 0.905 379 D CB 0.188 41.038 40.800 0.082 0.000 1.034 379 D HN 0.743 nan 8.370 nan 0.000 0.507 380 G N 3.618 112.437 108.800 0.031 0.000 2.432 380 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.219 380 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.219 380 G C 0.838 175.776 174.900 0.062 0.000 1.135 380 G CA 0.199 45.319 45.100 0.034 0.000 0.767 380 G HN 0.559 nan 8.290 nan 0.000 0.550 384 G N 1.977 110.843 108.800 0.110 0.000 2.421 384 G HA2 -0.172 3.782 3.960 -0.009 0.000 0.216 384 G HA3 -0.172 3.782 3.960 -0.009 0.000 0.216 384 G C 1.426 176.310 174.900 -0.028 0.000 1.171 384 G CA 1.189 46.317 45.100 0.047 0.000 0.775 384 G HN 0.366 nan 8.290 nan 0.000 0.543 385 K N -0.390 119.977 120.400 -0.055 0.000 2.032 385 K HA -0.102 4.213 4.320 -0.009 0.000 0.209 385 K C 2.203 178.767 176.600 -0.059 0.000 1.048 385 K CA 1.340 57.595 56.287 -0.053 0.000 0.927 385 K CB -0.420 32.045 32.500 -0.059 0.000 0.712 385 K HN 0.328 nan 8.250 nan 0.000 0.441 386 F N 1.641 121.437 119.950 -0.257 0.000 2.095 386 F HA -0.254 4.268 4.527 -0.008 0.000 0.298 386 F C 2.086 177.743 175.800 -0.238 0.000 1.104 386 F CA 1.290 59.172 58.000 -0.197 0.000 1.232 386 F CB -0.559 38.342 39.000 -0.165 0.000 0.987 386 F HN -0.013 nan 8.300 nan 0.000 0.475 387 F N 1.680 121.268 119.950 -0.603 0.000 2.095 387 F HA -0.218 4.304 4.527 -0.009 0.000 0.298 387 F C 2.221 177.735 175.800 -0.477 0.000 1.104 387 F CA 2.072 59.664 58.000 -0.680 0.000 1.232 387 F CB -0.514 38.111 39.000 -0.626 0.000 0.987 387 F HN -0.163 nan 8.300 nan 0.000 0.475 388 K N 0.674 120.866 120.400 -0.346 0.000 2.155 388 K HA -0.023 4.292 4.320 -0.009 0.000 0.203 388 K C 1.179 177.619 176.600 -0.267 0.000 1.052 388 K CA 0.481 56.580 56.287 -0.313 0.000 0.948 388 K CB -0.603 31.854 32.500 -0.071 0.000 0.728 388 K HN 0.318 nan 8.250 nan 0.000 0.448 392 Q N 1.240 121.049 119.800 0.016 0.000 2.291 392 Q HA -0.086 4.249 4.340 -0.009 0.000 0.206 392 Q C 1.025 177.011 176.000 -0.023 0.000 0.976 392 Q CA 1.167 56.978 55.803 0.014 0.000 0.875 392 Q CB 0.105 28.833 28.738 -0.017 0.000 0.927 392 Q HN 0.464 nan 8.270 nan 0.000 0.450 393 E N -0.753 119.427 120.200 -0.034 0.000 2.465 393 E HA 0.144 4.489 4.350 -0.009 0.000 0.191 393 E C 0.609 177.276 176.600 0.111 0.000 1.053 393 E CA 0.393 56.794 56.400 0.002 0.000 0.869 393 E CB 0.435 30.091 29.700 -0.073 0.000 0.977 393 E HN 0.393 nan 8.360 nan 0.000 0.483 394 G N 1.167 109.994 108.800 0.045 0.000 2.198 394 G HA2 -0.257 3.697 3.960 -0.009 0.000 0.257 394 G HA3 -0.257 3.697 3.960 -0.009 0.000 0.257 394 G C 0.099 175.120 174.900 0.201 0.000 1.042 394 G CA 0.370 45.457 45.100 -0.021 0.000 0.791 394 G HN 0.153 nan 8.290 nan 0.000 0.502 395 V N 0.871 120.928 119.914 0.238 0.000 2.409 395 V HA 0.453 4.567 4.120 -0.009 0.000 0.291 395 V C 0.207 176.354 176.094 0.087 0.000 1.020 395 V CA -1.135 61.293 62.300 0.213 0.000 0.848 395 V CB 1.882 33.784 31.823 0.132 0.000 0.990 395 V HN 0.419 nan 8.190 nan 0.000 0.430 396 N N 5.691 124.456 118.700 0.109 0.000 2.457 396 N HA 0.499 5.234 4.740 -0.009 0.000 0.250 396 N C -0.977 174.532 175.510 -0.002 0.000 0.982 396 N CA -0.349 52.659 53.050 -0.070 0.000 0.941 396 N CB 1.018 39.440 38.487 -0.108 0.000 1.120 396 N HN 0.570 nan 8.380 nan 0.000 0.505 397 L N 1.566 122.742 121.223 -0.079 0.000 2.376 397 L HA 0.604 4.938 4.340 -0.009 0.000 0.267 397 L C 0.726 177.700 176.870 0.173 0.000 1.035 397 L CA -1.164 53.647 54.840 -0.048 0.000 0.800 397 L CB 0.994 42.914 42.059 -0.231 0.000 1.290 397 L HN 0.418 nan 8.230 nan 0.000 0.462 398 A N 1.341 124.196 122.820 0.058 0.000 2.409 398 A HA 0.392 4.706 4.320 -0.009 0.000 0.262 398 A C -2.034 175.569 177.584 0.032 0.000 1.113 398 A CA -1.141 50.897 52.037 0.002 0.000 0.790 398 A CB -0.271 18.676 19.000 -0.087 0.000 1.046 398 A HN 0.487 nan 8.150 nan 0.000 0.496 399 P HA 0.101 nan 4.420 nan 0.000 0.237 399 P C -0.378 176.769 177.300 -0.256 0.000 1.723 399 P CA 0.450 63.131 63.100 -0.698 0.000 0.882 399 P CB -0.206 31.007 31.700 -0.811 0.000 1.810 400 S N 0.615 116.239 115.700 -0.128 0.000 2.537 400 S HA 0.278 4.743 4.470 -0.009 0.000 0.271 400 S C 0.955 175.020 174.600 -0.892 0.000 1.148 400 S CA -0.776 57.232 58.200 -0.320 0.000 0.868 400 S CB 1.492 64.659 63.200 -0.055 0.000 1.115 400 S HN 0.144 nan 8.310 nan 0.000 0.461 401 K N 1.600 121.286 120.400 -1.189 0.000 2.442 401 K HA -0.032 4.282 4.320 -0.009 0.000 0.198 401 K C 0.119 176.359 176.600 -0.601 0.000 1.042 401 K CA 1.150 56.697 56.287 -1.235 0.000 0.958 401 K CB -0.388 31.617 32.500 -0.824 0.000 0.766 401 K HN 0.660 nan 8.250 nan 0.000 0.474 402 Y N 1.823 122.012 120.300 -0.186 0.000 2.461 402 Y HA 0.221 4.766 4.550 -0.009 0.000 0.277 402 Y C 0.292 176.187 175.900 -0.009 0.000 1.182 402 Y CA -0.384 57.723 58.100 0.013 0.000 1.276 402 Y CB 0.137 38.652 38.460 0.092 0.000 1.087 402 Y HN 0.038 nan 8.280 nan 0.000 0.519 403 E N 0.436 120.657 120.200 0.035 0.000 2.250 403 E HA 0.629 4.973 4.350 -0.009 0.000 0.265 403 E C -0.330 176.286 176.600 0.027 0.000 1.033 403 E CA -0.610 55.839 56.400 0.081 0.000 0.888 403 E CB 1.551 31.312 29.700 0.103 0.000 1.151 403 E HN 0.078 nan 8.360 nan 0.000 0.412 404 A N 0.732 123.523 122.820 -0.048 0.000 2.320 404 A HA 0.551 4.866 4.320 -0.009 0.000 0.334 404 A C -1.275 176.226 177.584 -0.140 0.000 1.147 404 A CA -0.685 51.218 52.037 -0.223 0.000 0.820 404 A CB 0.404 18.995 19.000 -0.681 0.000 1.218 404 A HN 0.445 nan 8.150 nan 0.000 0.482 405 W N 0.661 121.742 121.300 -0.364 0.000 2.316 405 W HA 0.602 5.257 4.660 -0.008 0.000 0.311 405 W C -1.082 175.262 176.519 -0.293 0.000 1.217 405 W CA -0.531 56.700 57.345 -0.189 0.000 1.199 405 W CB -0.001 29.355 29.460 -0.174 0.000 1.202 405 W HN 0.349 nan 8.180 nan 0.000 0.528 406 F N 3.480 123.619 119.950 0.315 0.000 2.467 406 F HA 0.397 4.919 4.527 -0.009 0.000 0.336 406 F C -0.042 175.790 175.800 0.054 0.000 1.123 406 F CA -1.076 57.008 58.000 0.140 0.000 0.964 406 F CB 0.847 39.875 39.000 0.048 0.000 1.136 406 F HN -0.134 nan 8.300 nan 0.000 0.447 407 L N 2.134 123.445 121.223 0.147 0.000 2.439 407 L HA 0.559 4.894 4.340 -0.009 0.000 0.261 407 L C 0.672 177.463 176.870 -0.132 0.000 1.153 407 L CA -0.048 54.671 54.840 -0.201 0.000 0.808 407 L CB 1.209 43.222 42.059 -0.076 0.000 1.126 407 L HN 0.780 nan 8.230 nan 0.000 0.460 408 T N -3.823 110.658 114.554 -0.122 0.000 2.910 408 T HA 0.341 4.685 4.350 -0.009 0.000 0.287 408 T C 1.043 175.771 174.700 0.045 0.000 1.050 408 T CA 0.074 62.188 62.100 0.025 0.000 1.011 408 T CB 1.134 70.038 68.868 0.061 0.000 1.195 408 T HN 0.685 nan 8.240 nan 0.000 0.540 409 T N -1.216 113.332 114.554 -0.010 0.000 2.946 409 T HA -0.058 4.287 4.350 -0.009 0.000 0.271 409 T C 1.129 175.837 174.700 0.013 0.000 1.104 409 T CA 0.948 63.038 62.100 -0.017 0.000 1.114 409 T CB -0.353 68.494 68.868 -0.034 0.000 0.867 409 T HN 0.644 nan 8.240 nan 0.000 0.513 410 E N 0.287 120.492 120.200 0.010 0.000 2.452 410 E HA 0.126 4.471 4.350 -0.009 0.000 0.197 410 E C -0.055 176.461 176.600 -0.140 0.000 1.022 410 E CA 0.087 56.441 56.400 -0.076 0.000 0.890 410 E CB -0.184 29.421 29.700 -0.159 0.000 0.918 410 E HN 0.683 nan 8.360 nan 0.000 0.496 411 H N 1.003 119.982 119.070 -0.151 0.000 2.848 411 H HA 0.117 4.668 4.556 -0.008 0.000 0.341 411 H C 0.673 175.973 175.328 -0.046 0.000 1.060 411 H CA 0.504 56.474 56.048 -0.131 0.000 1.444 411 H CB 0.637 30.353 29.762 -0.077 0.000 1.446 411 H HN -0.067 nan 8.280 nan 0.000 0.583 412 T N -0.841 113.755 114.554 0.069 0.000 2.948 412 T HA 0.204 4.548 4.350 -0.009 0.000 0.285 412 T C 1.353 176.121 174.700 0.114 0.000 1.019 412 T CA -1.183 60.962 62.100 0.075 0.000 1.013 412 T CB 1.638 70.538 68.868 0.053 0.000 1.117 412 T HN 0.656 nan 8.240 nan 0.000 0.533 413 K N 0.237 120.693 120.400 0.094 0.000 2.103 413 K HA -0.212 4.103 4.320 -0.009 0.000 0.207 413 K C 1.680 178.350 176.600 0.115 0.000 1.048 413 K CA 1.885 58.231 56.287 0.098 0.000 0.930 413 K CB -0.196 32.348 32.500 0.073 0.000 0.716 413 K HN 0.652 nan 8.250 nan 0.000 0.444 414 E N 1.040 121.306 120.200 0.110 0.000 2.072 414 E HA -0.150 4.195 4.350 -0.009 0.000 0.191 414 E C 1.742 178.450 176.600 0.180 0.000 0.985 414 E CA 1.452 57.927 56.400 0.126 0.000 0.801 414 E CB -0.149 29.610 29.700 0.098 0.000 0.750 414 E HN 0.361 nan 8.360 nan 0.000 0.452 415 D N 0.237 120.745 120.400 0.180 0.000 2.104 415 D HA -0.150 4.484 4.640 -0.009 0.000 0.194 415 D C 1.840 178.343 176.300 0.339 0.000 0.994 415 D CA 0.842 54.986 54.000 0.240 0.000 0.830 415 D CB -0.115 40.782 40.800 0.163 0.000 0.959 415 D HN 0.118 nan 8.370 nan 0.000 0.452 416 I N 1.252 121.997 120.570 0.291 0.000 2.179 416 I HA -0.189 3.975 4.170 -0.009 0.000 0.242 416 I C 2.257 178.501 176.117 0.212 0.000 1.088 416 I CA 1.099 62.564 61.300 0.276 0.000 1.357 416 I CB -1.110 37.008 38.000 0.197 0.000 1.051 416 I HN 0.092 nan 8.210 nan 0.000 0.409 417 E N -0.084 120.222 120.200 0.177 0.000 2.058 417 E HA -0.284 4.061 4.350 -0.009 0.000 0.194 417 E C 2.242 178.926 176.600 0.139 0.000 0.997 417 E CA 1.519 57.998 56.400 0.132 0.000 0.801 417 E CB -0.360 29.409 29.700 0.115 0.000 0.746 417 E HN 0.503 nan 8.360 nan 0.000 0.450 418 Y N 1.397 121.752 120.300 0.092 0.000 2.224 418 Y HA -0.239 4.306 4.550 -0.008 0.000 0.289 418 Y C 2.340 178.296 175.900 0.093 0.000 1.146 418 Y CA 1.872 60.019 58.100 0.079 0.000 1.182 418 Y CB -0.247 38.260 38.460 0.079 0.000 0.983 418 Y HN -0.058 nan 8.280 nan 0.000 0.524 419 T N 0.976 115.679 114.554 0.249 0.000 2.777 419 T HA -0.166 4.179 4.350 -0.009 0.000 0.266 419 T C 1.936 176.654 174.700 0.030 0.000 1.040 419 T CA 1.842 64.060 62.100 0.197 0.000 1.141 419 T CB -0.397 68.698 68.868 0.377 0.000 0.868 419 T HN 0.344 nan 8.240 nan 0.000 0.444 420 I N 1.124 121.711 120.570 0.029 0.000 2.208 420 I HA -0.196 3.969 4.170 -0.009 0.000 0.245 420 I C 2.571 178.638 176.117 -0.083 0.000 1.097 420 I CA 1.471 62.757 61.300 -0.023 0.000 1.363 420 I CB -0.379 37.622 38.000 0.001 0.000 1.051 420 I HN 0.337 nan 8.210 nan 0.000 0.413 421 E N 0.888 121.013 120.200 -0.125 0.000 2.110 421 E HA -0.195 4.150 4.350 -0.009 0.000 0.193 421 E C 2.345 178.808 176.600 -0.228 0.000 0.988 421 E CA 1.201 57.504 56.400 -0.163 0.000 0.804 421 E CB -0.236 29.345 29.700 -0.200 0.000 0.745 421 E HN 0.530 nan 8.360 nan 0.000 0.458 422 A N 1.124 123.741 122.820 -0.339 0.000 1.877 422 A HA -0.163 4.152 4.320 -0.009 0.000 0.216 422 A C 2.542 180.007 177.584 -0.198 0.000 1.186 422 A CA 1.288 53.145 52.037 -0.301 0.000 0.620 422 A CB -0.814 18.009 19.000 -0.295 0.000 0.822 422 A HN 0.128 nan 8.150 nan 0.000 0.443 423 V N -0.006 119.806 119.914 -0.171 0.000 2.332 423 V HA -0.222 3.893 4.120 -0.009 0.000 0.248 423 V C 2.797 178.661 176.094 -0.382 0.000 1.055 423 V CA 2.057 64.205 62.300 -0.253 0.000 1.038 423 V CB -1.425 30.237 31.823 -0.268 0.000 0.651 423 V HN 0.641 nan 8.190 nan 0.000 0.450 424 G N -0.631 108.049 108.800 -0.200 0.000 2.418 424 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.217 424 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.217 424 G C 1.763 176.583 174.900 -0.134 0.000 1.158 424 G CA 0.718 45.792 45.100 -0.044 0.000 0.771 424 G HN 0.421 nan 8.290 nan 0.000 0.545 425 R N 0.283 120.711 120.500 -0.120 0.000 2.092 425 R HA 0.063 4.398 4.340 -0.009 0.000 0.231 425 R C 3.008 179.250 176.300 -0.097 0.000 1.119 425 R CA 1.144 57.177 56.100 -0.112 0.000 0.970 425 R CB -0.261 29.977 30.300 -0.104 0.000 0.864 425 R HN 0.362 nan 8.270 nan 0.000 0.440 426 A N 0.529 123.308 122.820 -0.068 0.000 1.897 426 A HA -0.110 4.204 4.320 -0.009 0.000 0.215 426 A C 1.778 179.502 177.584 0.233 0.000 1.181 426 A CA 0.956 53.020 52.037 0.045 0.000 0.620 426 A CB -0.457 18.557 19.000 0.024 0.000 0.821 426 A HN 0.163 nan 8.150 nan 0.000 0.443 427 F N 0.407 120.375 119.950 0.030 0.000 2.171 427 F HA -0.097 4.425 4.527 -0.008 0.000 0.300 427 F C 2.819 178.471 175.800 -0.247 0.000 1.090 427 F CA 0.259 58.241 58.000 -0.029 0.000 1.293 427 F CB -1.260 37.755 39.000 0.025 0.000 1.013 427 F HN 0.299 nan 8.300 nan 0.000 0.486 428 A N 0.095 122.695 122.820 -0.366 0.000 1.877 428 A HA -0.072 4.243 4.320 -0.009 0.000 0.216 428 A C 2.494 180.037 177.584 -0.068 0.000 1.186 428 A CA 1.986 53.816 52.037 -0.344 0.000 0.620 428 A CB -1.191 17.622 19.000 -0.312 0.000 0.822 428 A HN 0.272 nan 8.150 nan 0.000 0.443 429 A N -0.521 122.280 122.820 -0.031 0.000 1.969 429 A HA 0.044 4.359 4.320 -0.009 0.000 0.218 429 A C 2.133 179.729 177.584 0.021 0.000 1.169 429 A CA 1.314 53.352 52.037 0.002 0.000 0.635 429 A CB -0.505 18.495 19.000 -0.000 0.000 0.810 429 A HN 0.477 nan 8.150 nan 0.000 0.445 430 L N -1.024 120.230 121.223 0.052 0.000 2.056 430 L HA -0.160 4.175 4.340 -0.009 0.000 0.207 430 L C 3.057 179.935 176.870 0.014 0.000 1.078 430 L CA 1.063 55.923 54.840 0.033 0.000 0.749 430 L CB -0.504 41.586 42.059 0.053 0.000 0.901 430 L HN 0.441 nan 8.230 nan 0.000 0.433 431 A N -0.470 122.367 122.820 0.029 0.000 1.929 431 A HA -0.226 4.088 4.320 -0.009 0.000 0.216 431 A C 1.960 179.563 177.584 0.031 0.000 1.176 431 A CA 1.721 53.780 52.037 0.037 0.000 0.628 431 A CB -0.448 18.602 19.000 0.083 0.000 0.816 431 A HN 0.360 nan 8.150 nan 0.000 0.444 432 D N -0.688 119.730 120.400 0.029 0.000 2.084 432 D HA -0.095 4.540 4.640 -0.009 0.000 0.194 432 D C 0.846 177.155 176.300 0.014 0.000 0.990 432 D CA 1.325 55.339 54.000 0.024 0.000 0.826 432 D CB -0.184 40.627 40.800 0.019 0.000 0.971 432 D HN 0.391 nan 8.370 nan 0.000 0.453 433 N N 0.000 118.705 118.700 0.009 0.000 1.763 433 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 433 N CA 0.000 53.052 53.050 0.003 0.000 0.885 433 N CB 0.000 38.488 38.487 0.001 0.000 1.341 433 N HN 0.000 nan 8.380 nan 0.000 0.667