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 1nsu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLNGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.225 63.200 0.041 0.000 0.593 3 I N 1.289 121.889 120.570 0.050 0.000 2.545 3 I HA 0.602 4.767 4.170 -0.008 0.000 0.292 3 I C -0.755 175.388 176.117 0.043 0.000 1.040 3 I CA -0.590 60.742 61.300 0.053 0.000 1.068 3 I CB 2.069 40.104 38.000 0.059 0.000 1.251 3 I HN 0.452 nan 8.210 nan 0.000 0.424 4 K N 6.814 127.235 120.400 0.036 0.000 2.482 4 K HA 0.647 4.962 4.320 -0.008 0.000 0.251 4 K C -1.261 175.360 176.600 0.035 0.000 0.936 4 K CA -0.560 55.747 56.287 0.033 0.000 0.791 4 K CB 2.859 35.373 32.500 0.024 0.000 1.213 4 K HN 0.483 nan 8.250 nan 0.000 0.428 5 I N 3.373 123.975 120.570 0.053 0.000 2.433 5 I HA 0.482 4.647 4.170 -0.008 0.000 0.292 5 I C -0.011 176.149 176.117 0.072 0.000 1.001 5 I CA -0.761 60.580 61.300 0.069 0.000 1.119 5 I CB 1.777 39.846 38.000 0.115 0.000 1.289 5 I HN 0.537 nan 8.210 nan 0.000 0.438 6 R N 2.460 123.005 120.500 0.075 0.000 2.781 6 R HA 0.539 4.874 4.340 -0.008 0.000 0.269 6 R C -1.496 174.884 176.300 0.134 0.000 1.025 6 R CA -0.980 55.176 56.100 0.094 0.000 0.914 6 R CB 1.127 31.476 30.300 0.082 0.000 1.236 6 R HN 0.398 nan 8.270 nan 0.000 0.465 7 D N 0.269 120.754 120.400 0.141 0.000 2.390 7 D HA 0.038 4.674 4.640 -0.008 0.000 0.249 7 D C -0.643 175.810 176.300 0.254 0.000 1.144 7 D CA -0.150 53.951 54.000 0.168 0.000 0.880 7 D CB 0.590 41.459 40.800 0.115 0.000 1.182 7 D HN 0.489 nan 8.370 nan 0.000 0.451 8 F N 2.882 122.867 119.950 0.059 0.000 2.661 8 F HA 0.412 4.934 4.527 -0.008 0.000 0.306 8 F C 0.513 176.349 175.800 0.061 0.000 1.094 8 F CA 0.742 58.778 58.000 0.060 0.000 1.254 8 F CB 0.176 39.211 39.000 0.059 0.000 1.040 8 F HN 0.603 nan 8.300 nan 0.000 0.562 9 G N 0.596 109.419 108.800 0.038 0.000 2.697 9 G HA2 -0.058 3.897 3.960 -0.008 0.000 0.686 9 G HA3 -0.058 3.897 3.960 -0.008 0.000 0.686 9 G C 0.179 175.079 174.900 0.000 0.000 1.179 9 G CA -0.589 44.485 45.100 -0.043 0.000 0.765 9 G HN 0.535 nan 8.290 nan 0.000 0.649 10 L N -0.157 121.065 121.223 -0.001 0.000 4.232 10 L HA -0.212 4.123 4.340 -0.008 0.000 0.415 10 L C 2.113 179.011 176.870 0.047 0.000 1.168 10 L CA 1.718 56.566 54.840 0.013 0.000 0.966 10 L CB -1.355 40.705 42.059 0.002 0.000 2.052 10 L HN 3.012 nan 8.230 nan 0.000 0.887 11 G N -1.025 107.814 108.800 0.066 0.000 2.175 11 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.244 11 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.244 11 G C 0.310 175.290 174.900 0.134 0.000 0.982 11 G CA 0.608 45.762 45.100 0.090 0.000 0.641 11 G HN 1.003 nan 8.290 nan 0.000 0.527 12 S N -0.024 115.769 115.700 0.155 0.000 2.617 12 S HA 0.674 5.140 4.470 -0.008 0.000 0.269 12 S C -0.502 174.247 174.600 0.248 0.000 1.292 12 S CA -0.258 58.069 58.200 0.213 0.000 1.010 12 S CB 2.206 65.550 63.200 0.240 0.000 0.944 12 S HN 0.151 nan 8.310 nan 0.000 0.536 13 D N 0.212 120.753 120.400 0.234 0.000 2.269 13 D HA 0.570 5.205 4.640 -0.008 0.000 0.244 13 D C -1.087 175.246 176.300 0.055 0.000 0.992 13 D CA -0.460 53.651 54.000 0.186 0.000 0.894 13 D CB 1.610 42.542 40.800 0.220 0.000 1.248 13 D HN 0.461 nan 8.370 nan 0.000 0.468 14 L N 1.752 122.971 121.223 -0.008 0.000 2.325 14 L HA 0.508 4.844 4.340 -0.008 0.000 0.281 14 L C -1.436 175.355 176.870 -0.132 0.000 1.004 14 L CA -0.419 54.283 54.840 -0.231 0.000 0.823 14 L CB 1.022 42.876 42.059 -0.342 0.000 1.236 14 L HN 0.256 nan 8.230 nan 0.000 0.415 15 I N 4.093 124.575 120.570 -0.146 0.000 2.330 15 I HA 0.443 4.608 4.170 -0.008 0.000 0.289 15 I C -0.134 175.932 176.117 -0.084 0.000 1.001 15 I CA 0.210 61.471 61.300 -0.064 0.000 1.193 15 I CB 1.595 39.564 38.000 -0.051 0.000 1.345 15 I HN 0.534 nan 8.210 nan 0.000 0.461 16 S N 7.109 122.766 115.700 -0.071 0.000 2.449 16 S HA 0.699 5.164 4.470 -0.008 0.000 0.310 16 S C -0.415 174.165 174.600 -0.034 0.000 1.096 16 S CA -0.689 57.445 58.200 -0.110 0.000 1.095 16 S CB 0.995 64.137 63.200 -0.096 0.000 1.007 16 S HN 0.341 nan 8.310 nan 0.000 0.474 17 L N 2.764 123.962 121.223 -0.041 0.000 2.313 17 L HA 0.575 4.911 4.340 -0.008 0.000 0.283 17 L C -0.221 176.720 176.870 0.118 0.000 1.013 17 L CA -0.583 54.303 54.840 0.076 0.000 0.816 17 L CB 1.603 43.776 42.059 0.190 0.000 1.236 17 L HN 0.462 nan 8.230 nan 0.000 0.419 18 T N 1.977 116.614 114.554 0.139 0.000 2.786 18 T HA 0.322 4.667 4.350 -0.008 0.000 0.283 18 T C -0.089 174.716 174.700 0.175 0.000 0.992 18 T CA -0.759 61.440 62.100 0.164 0.000 0.954 18 T CB 1.263 70.187 68.868 0.093 0.000 0.934 18 T HN 0.678 nan 8.240 nan 0.000 0.440 19 N N 2.304 121.136 118.700 0.220 0.000 2.476 19 N HA 0.299 5.034 4.740 -0.008 0.000 0.287 19 N C 1.000 176.542 175.510 0.054 0.000 1.262 19 N CA -0.820 52.280 53.050 0.084 0.000 0.980 19 N CB 0.583 39.016 38.487 -0.090 0.000 1.163 19 N HN 0.234 nan 8.380 nan 0.000 0.592 20 K N -0.851 119.554 120.400 0.009 0.000 2.160 20 K HA -0.038 4.277 4.320 -0.008 0.000 0.206 20 K C 1.567 178.181 176.600 0.024 0.000 1.047 20 K CA 1.820 58.114 56.287 0.011 0.000 0.930 20 K CB -0.508 31.988 32.500 -0.007 0.000 0.720 20 K HN 0.657 nan 8.250 nan 0.000 0.450 21 A N -0.657 122.181 122.820 0.031 0.000 2.206 21 A HA 0.178 4.493 4.320 -0.008 0.000 0.211 21 A C 1.457 179.081 177.584 0.066 0.000 1.158 21 A CA 0.997 53.062 52.037 0.045 0.000 0.761 21 A CB -0.374 18.656 19.000 0.049 0.000 0.801 21 A HN 0.431 nan 8.150 nan 0.000 0.473 22 G N -1.872 106.977 108.800 0.082 0.000 2.175 22 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.244 22 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.244 22 G C 0.192 175.163 174.900 0.117 0.000 0.982 22 G CA 0.103 45.251 45.100 0.080 0.000 0.641 22 G HN 0.777 nan 8.290 nan 0.000 0.527 23 V N 1.704 121.736 119.914 0.198 0.000 2.530 23 V HA 0.536 4.651 4.120 -0.008 0.000 0.282 23 V C 0.765 177.045 176.094 0.310 0.000 1.048 23 V CA 0.532 63.002 62.300 0.283 0.000 0.997 23 V CB 1.452 33.557 31.823 0.470 0.000 0.987 23 V HN 0.287 nan 8.190 nan 0.000 0.477 24 T N 6.616 121.271 114.554 0.167 0.000 2.794 24 T HA 0.633 4.979 4.350 -0.008 0.000 0.280 24 T C -0.421 174.214 174.700 -0.108 0.000 0.987 24 T CA -0.134 61.993 62.100 0.045 0.000 0.993 24 T CB 1.203 70.074 68.868 0.005 0.000 0.939 24 T HN 0.539 nan 8.240 nan 0.000 0.449 25 I N 2.922 123.242 120.570 -0.416 0.000 2.608 25 I HA 0.657 4.822 4.170 -0.008 0.000 0.295 25 I C -0.615 174.995 176.117 -0.845 0.000 1.049 25 I CA -0.423 60.370 61.300 -0.846 0.000 1.063 25 I CB 1.600 38.624 38.000 -1.626 0.000 1.248 25 I HN 0.751 nan 8.210 nan 0.000 0.424 26 S N 5.492 120.580 115.700 -1.020 0.000 2.549 26 S HA 0.756 5.222 4.470 -0.008 0.000 0.280 26 S C -1.151 172.762 174.600 -1.145 0.000 1.109 26 S CA -0.591 57.094 58.200 -0.858 0.000 0.905 26 S CB 1.611 64.528 63.200 -0.473 0.000 1.081 26 S HN 0.433 nan 8.310 nan 0.000 0.477 27 F N 0.170 119.880 119.950 -0.401 0.000 2.629 27 F HA 0.793 5.315 4.527 -0.008 0.000 0.316 27 F C 0.430 175.992 175.800 -0.396 0.000 1.081 27 F CA -0.766 56.977 58.000 -0.428 0.000 0.954 27 F CB 2.321 41.132 39.000 -0.315 0.000 1.337 27 F HN 0.707 nan 8.300 nan 0.000 0.474 28 T N 0.055 114.483 114.554 -0.209 0.000 2.893 28 T HA 0.236 4.581 4.350 -0.008 0.000 0.291 28 T C 0.427 175.000 174.700 -0.211 0.000 1.028 28 T CA -0.777 61.194 62.100 -0.215 0.000 0.995 28 T CB 0.908 69.640 68.868 -0.227 0.000 1.051 28 T HN 0.706 nan 8.240 nan 0.000 0.470 29 N N 3.369 122.068 118.700 -0.001 0.000 2.515 29 N HA -0.013 4.722 4.740 -0.008 0.000 0.185 29 N C 0.637 176.185 175.510 0.063 0.000 1.109 29 N CA 0.013 53.135 53.050 0.120 0.000 0.903 29 N CB -0.469 38.294 38.487 0.460 0.000 0.969 29 N HN 0.471 nan 8.380 nan 0.000 0.450 30 L N 1.207 122.449 121.223 0.032 0.000 2.454 30 L HA 0.378 4.713 4.340 -0.008 0.000 0.284 30 L C 0.992 177.825 176.870 -0.062 0.000 1.139 30 L CA 0.759 55.636 54.840 0.062 0.000 0.911 30 L CB -0.472 41.631 42.059 0.074 0.000 1.262 30 L HN 0.443 nan 8.230 nan 0.000 0.453 31 G N 3.582 112.395 108.800 0.022 0.000 2.136 31 G HA2 -0.076 3.879 3.960 -0.008 0.000 0.242 31 G HA3 -0.076 3.879 3.960 -0.008 0.000 0.242 31 G C 0.702 175.252 174.900 -0.583 0.000 0.989 31 G CA -0.015 45.037 45.100 -0.080 0.000 0.682 31 G HN 2.018 nan 8.290 nan 0.000 0.522 32 A N -1.018 121.122 122.820 -1.133 0.000 2.261 32 A HA -0.041 4.275 4.320 -0.008 0.000 0.282 32 A C 0.749 177.844 177.584 -0.815 0.000 1.403 32 A CA 2.528 53.573 52.037 -1.654 0.000 0.753 32 A CB -1.137 16.673 19.000 -1.983 0.000 1.125 32 A HN 1.978 nan 8.150 nan 0.000 0.358 33 R N 0.584 120.711 120.500 -0.622 0.000 2.740 33 R HA 0.768 5.103 4.340 -0.008 0.000 0.282 33 R C -0.240 175.899 176.300 -0.268 0.000 0.969 33 R CA -0.924 54.981 56.100 -0.326 0.000 0.918 33 R CB 1.062 31.169 30.300 -0.322 0.000 1.175 33 R HN 0.741 nan 8.270 nan 0.000 0.464 34 I N 4.554 124.999 120.570 -0.208 0.000 2.441 34 I HA 0.064 4.229 4.170 -0.008 0.000 0.287 34 I C 0.096 176.006 176.117 -0.345 0.000 1.049 34 I CA -0.181 60.886 61.300 -0.389 0.000 1.381 34 I CB 1.463 39.104 38.000 -0.598 0.000 1.409 34 I HN 0.579 nan 8.210 nan 0.000 0.523 35 V N 5.613 125.265 119.914 -0.438 0.000 2.788 35 V HA 0.218 4.333 4.120 -0.008 0.000 0.241 35 V C 0.156 176.150 176.094 -0.166 0.000 1.083 35 V CA 0.669 62.841 62.300 -0.213 0.000 1.103 35 V CB -0.129 31.525 31.823 -0.283 0.000 0.800 35 V HN 0.787 nan 8.190 nan 0.000 0.476 36 D N -2.605 117.608 120.400 -0.311 0.000 2.599 36 D HA 0.392 5.027 4.640 -0.008 0.000 0.252 36 D C -2.364 173.817 176.300 -0.200 0.000 1.232 36 D CA -0.386 53.520 54.000 -0.157 0.000 0.819 36 D CB 2.341 43.111 40.800 -0.051 0.000 1.401 36 D HN -0.061 nan 8.370 nan 0.000 0.429 37 W N 3.370 124.521 121.300 -0.248 0.000 3.423 37 W HA 0.362 5.017 4.660 -0.008 0.000 0.330 37 W C -1.734 174.728 176.519 -0.095 0.000 1.102 37 W CA -0.580 56.597 57.345 -0.280 0.000 1.261 37 W CB 0.548 29.819 29.460 -0.315 0.000 1.283 37 W HN 0.476 nan 8.180 nan 0.000 0.447 38 Q N 3.594 123.456 119.800 0.103 0.000 2.345 38 Q HA 0.646 4.982 4.340 -0.008 0.000 0.275 38 Q C -1.742 174.220 176.000 -0.064 0.000 1.063 38 Q CA -1.129 54.645 55.803 -0.050 0.000 0.819 38 Q CB 3.564 32.249 28.738 -0.089 0.000 1.356 38 Q HN 0.364 nan 8.270 nan 0.000 0.418 39 K N 1.529 121.860 120.400 -0.115 0.000 2.345 39 K HA 0.218 4.533 4.320 -0.008 0.000 0.255 39 K C -0.999 175.554 176.600 -0.078 0.000 0.934 39 K CA -0.457 55.784 56.287 -0.076 0.000 0.801 39 K CB 0.990 33.436 32.500 -0.091 0.000 1.137 39 K HN 0.776 nan 8.250 nan 0.000 0.424 40 D N 3.169 123.538 120.400 -0.050 0.000 2.686 40 D HA -0.204 4.431 4.640 -0.008 0.000 0.235 40 D C 0.649 176.902 176.300 -0.078 0.000 1.160 40 D CA 1.746 55.715 54.000 -0.051 0.000 0.645 40 D CB -1.152 39.623 40.800 -0.042 0.000 1.039 40 D HN 1.079 nan 8.370 nan 0.000 0.423 41 G N -0.588 108.150 108.800 -0.102 0.000 2.184 41 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.264 41 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.264 41 G C 0.345 175.101 174.900 -0.240 0.000 0.975 41 G CA 0.882 45.890 45.100 -0.152 0.000 0.642 41 G HN 0.620 nan 8.290 nan 0.000 0.536 42 K N 0.752 121.022 120.400 -0.216 0.000 2.221 42 K HA 0.562 4.877 4.320 -0.008 0.000 0.258 42 K C 0.187 176.640 176.600 -0.245 0.000 0.944 42 K CA -0.918 55.228 56.287 -0.234 0.000 0.823 42 K CB 0.557 32.987 32.500 -0.118 0.000 1.113 42 K HN 0.230 nan 8.250 nan 0.000 0.431 43 H N 4.564 123.605 119.070 -0.047 0.000 2.683 43 H HA 0.091 4.642 4.556 -0.008 0.000 0.339 43 H C 0.636 175.954 175.328 -0.018 0.000 1.081 43 H CA 0.196 56.225 56.048 -0.032 0.000 1.432 43 H CB 1.013 30.774 29.762 -0.002 0.000 1.462 43 H HN 0.555 nan 8.280 nan 0.000 0.557 44 L N 3.079 124.363 121.223 0.101 0.000 2.556 44 L HA 0.217 4.553 4.340 -0.008 0.000 0.226 44 L C 1.048 178.039 176.870 0.202 0.000 1.089 44 L CA 0.451 55.340 54.840 0.083 0.000 0.864 44 L CB 0.253 42.239 42.059 -0.121 0.000 1.067 44 L HN 0.475 nan 8.230 nan 0.000 0.477 45 I N -3.509 117.145 120.570 0.140 0.000 3.206 45 I HA 0.418 4.584 4.170 -0.008 0.000 0.313 45 I C -0.825 175.277 176.117 -0.025 0.000 1.103 45 I CA -1.053 60.262 61.300 0.025 0.000 0.985 45 I CB 1.878 39.819 38.000 -0.098 0.000 1.240 45 I HN -0.265 nan 8.210 nan 0.000 0.464 46 L N 1.885 123.044 121.223 -0.108 0.000 2.334 46 L HA 0.824 5.159 4.340 -0.008 0.000 0.277 46 L C 0.327 177.105 176.870 -0.153 0.000 1.075 46 L CA -0.251 54.433 54.840 -0.260 0.000 0.804 46 L CB 1.132 42.846 42.059 -0.575 0.000 1.174 46 L HN 0.968 nan 8.230 nan 0.000 0.438 47 G N 1.659 110.356 108.800 -0.172 0.000 2.576 47 G HA2 0.530 4.485 3.960 -0.008 0.000 0.290 47 G HA3 0.530 4.485 3.960 -0.008 0.000 0.290 47 G C -1.574 173.044 174.900 -0.471 0.000 1.442 47 G CA -0.615 44.371 45.100 -0.190 0.000 0.792 47 G HN 0.297 nan 8.290 nan 0.000 0.491 48 F N -0.596 119.242 119.950 -0.187 0.000 2.461 48 F HA 0.438 4.960 4.527 -0.008 0.000 0.332 48 F C 0.905 176.745 175.800 0.067 0.000 1.073 48 F CA -0.881 56.896 58.000 -0.373 0.000 1.017 48 F CB 1.759 40.271 39.000 -0.814 0.000 1.301 48 F HN 0.311 nan 8.300 nan 0.000 0.492 49 D N -0.349 120.192 120.400 0.236 0.000 2.369 49 D HA 0.078 4.713 4.640 -0.008 0.000 0.211 49 D C -0.114 176.231 176.300 0.075 0.000 1.077 49 D CA 0.547 54.712 54.000 0.275 0.000 0.842 49 D CB 0.549 41.479 40.800 0.217 0.000 0.947 49 D HN 0.409 nan 8.370 nan 0.000 0.509 50 S N -1.388 114.147 115.700 -0.274 0.000 2.587 50 S HA 0.553 5.018 4.470 -0.008 0.000 0.269 50 S C 0.731 174.876 174.600 -0.759 0.000 1.154 50 S CA -0.293 57.364 58.200 -0.905 0.000 0.824 50 S CB 1.764 64.691 63.200 -0.454 0.000 1.118 50 S HN -0.111 nan 8.310 nan 0.000 0.462 51 A N 1.701 123.999 122.820 -0.871 0.000 1.883 51 A HA -0.066 4.250 4.320 -0.008 0.000 0.217 51 A C 2.015 179.557 177.584 -0.069 0.000 1.186 51 A CA 2.009 53.916 52.037 -0.217 0.000 0.624 51 A CB -1.060 17.869 19.000 -0.117 0.000 0.822 51 A HN 0.901 nan 8.150 nan 0.000 0.444 52 K N -0.312 119.983 120.400 -0.175 0.000 2.074 52 K HA -0.234 4.081 4.320 -0.008 0.000 0.209 52 K C 1.934 178.394 176.600 -0.233 0.000 1.048 52 K CA 1.902 58.090 56.287 -0.165 0.000 0.926 52 K CB -0.192 32.203 32.500 -0.176 0.000 0.713 52 K HN 0.678 nan 8.250 nan 0.000 0.444 53 E N -0.849 119.140 120.200 -0.351 0.000 2.110 53 E HA -0.202 4.144 4.350 -0.008 0.000 0.193 53 E C 1.905 178.041 176.600 -0.773 0.000 0.988 53 E CA 1.317 57.301 56.400 -0.693 0.000 0.804 53 E CB -0.121 28.996 29.700 -0.973 0.000 0.745 53 E HN 0.412 nan 8.360 nan 0.000 0.458 54 Y N 0.799 120.934 120.300 -0.274 0.000 2.181 54 Y HA -0.189 4.356 4.550 -0.008 0.000 0.288 54 Y C 2.223 178.062 175.900 -0.102 0.000 1.146 54 Y CA 0.944 59.035 58.100 -0.015 0.000 1.164 54 Y CB -0.075 38.482 38.460 0.162 0.000 0.982 54 Y HN 0.017 nan 8.280 nan 0.000 0.515 55 L N -0.513 120.725 121.223 0.025 0.000 2.093 55 L HA -0.188 4.147 4.340 -0.008 0.000 0.208 55 L C 1.981 178.785 176.870 -0.110 0.000 1.085 55 L CA 1.518 56.334 54.840 -0.039 0.000 0.755 55 L CB -0.395 41.638 42.059 -0.043 0.000 0.904 55 L HN 0.320 nan 8.230 nan 0.000 0.435 56 E N -0.381 119.706 120.200 -0.189 0.000 2.140 56 E HA -0.091 4.254 4.350 -0.008 0.000 0.191 56 E C 2.032 178.483 176.600 -0.247 0.000 0.973 56 E CA 0.551 56.827 56.400 -0.207 0.000 0.829 56 E CB 0.339 29.899 29.700 -0.233 0.000 0.781 56 E HN 0.417 nan 8.360 nan 0.000 0.466 57 K N -0.094 120.078 120.400 -0.380 0.000 2.102 57 K HA 0.036 4.351 4.320 -0.008 0.000 0.206 57 K C 0.211 176.697 176.600 -0.189 0.000 1.031 57 K CA 0.678 56.730 56.287 -0.392 0.000 0.962 57 K CB 0.415 32.443 32.500 -0.786 0.000 0.811 57 K HN -0.109 nan 8.250 nan 0.000 0.453 58 D N -1.579 118.781 120.400 -0.066 0.000 2.688 58 D HA 0.229 4.864 4.640 -0.008 0.000 0.210 58 D C -0.945 175.499 176.300 0.241 0.000 1.333 58 D CA -0.265 53.794 54.000 0.099 0.000 0.920 58 D CB 1.745 42.651 40.800 0.176 0.000 1.554 58 D HN 0.110 nan 8.370 nan 0.000 0.579 59 A N 3.201 126.064 122.820 0.072 0.000 2.251 59 A HA 0.075 4.390 4.320 -0.008 0.000 0.209 59 A C 1.010 178.697 177.584 0.172 0.000 1.187 59 A CA 0.493 52.620 52.037 0.149 0.000 0.823 59 A CB -0.371 18.654 19.000 0.042 0.000 0.846 59 A HN 0.659 nan 8.150 nan 0.000 0.486 60 Y N 0.264 120.679 120.300 0.191 0.000 2.347 60 Y HA 0.055 4.600 4.550 -0.009 0.000 0.294 60 Y C -1.352 174.572 175.900 0.039 0.000 1.117 60 Y CA -0.698 57.359 58.100 -0.072 0.000 1.184 60 Y CB -0.809 37.405 38.460 -0.410 0.000 1.047 60 Y HN 0.157 nan 8.280 nan 0.000 0.546 61 P HA -0.043 nan 4.420 nan 0.000 0.258 61 P C 0.786 178.314 177.300 0.380 0.000 1.172 61 P CA 2.186 65.618 63.100 0.554 0.000 0.762 61 P CB 0.207 32.203 31.700 0.494 0.000 0.764 62 G N 2.233 111.211 108.800 0.296 0.000 2.245 62 G HA2 -0.249 3.707 3.960 -0.008 0.000 0.264 62 G HA3 -0.249 3.707 3.960 -0.008 0.000 0.264 62 G C 0.503 175.480 174.900 0.128 0.000 0.985 62 G CA 0.144 45.336 45.100 0.153 0.000 0.625 62 G HN 0.863 nan 8.290 nan 0.000 0.536 63 A N -0.074 122.840 122.820 0.157 0.000 2.332 63 A HA 0.691 5.006 4.320 -0.008 0.000 0.258 63 A C 0.684 178.371 177.584 0.171 0.000 1.087 63 A CA 0.974 53.083 52.037 0.119 0.000 0.802 63 A CB 0.409 19.517 19.000 0.180 0.000 1.042 63 A HN 0.717 nan 8.150 nan 0.000 0.489 64 T N 1.317 115.925 114.554 0.090 0.000 2.761 64 T HA 0.460 4.805 4.350 -0.008 0.000 0.296 64 T C 0.097 174.924 174.700 0.212 0.000 0.934 64 T CA 0.043 62.227 62.100 0.140 0.000 1.091 64 T CB 0.169 69.014 68.868 -0.039 0.000 0.896 64 T HN 1.114 nan 8.240 nan 0.000 0.515 65 V N 1.214 121.234 119.914 0.177 0.000 2.715 65 V HA 1.092 5.208 4.120 -0.008 0.000 0.310 65 V C 0.166 176.281 176.094 0.036 0.000 1.054 65 V CA -0.381 61.997 62.300 0.131 0.000 0.928 65 V CB 1.418 33.265 31.823 0.039 0.000 1.007 65 V HN 1.071 nan 8.190 nan 0.000 0.437 66 G N 3.083 111.897 108.800 0.024 0.000 2.325 66 G HA2 0.465 4.420 3.960 -0.008 0.000 0.295 66 G HA3 0.465 4.420 3.960 -0.008 0.000 0.295 66 G C -2.954 171.870 174.900 -0.128 0.000 1.274 66 G CA 0.058 45.071 45.100 -0.144 0.000 0.857 66 G HN 0.442 nan 8.290 nan 0.000 0.499 67 P HA 0.082 nan 4.420 nan 0.000 0.220 67 P C 0.865 177.846 177.300 -0.531 0.000 1.148 67 P CA 1.650 64.448 63.100 -0.503 0.000 0.803 67 P CB 0.006 31.381 31.700 -0.541 0.000 0.782 68 T N -2.810 111.594 114.554 -0.250 0.000 2.792 68 T HA 0.743 5.088 4.350 -0.008 0.000 0.280 68 T C -0.225 174.412 174.700 -0.106 0.000 0.990 68 T CA -1.071 60.946 62.100 -0.138 0.000 0.960 68 T CB 1.825 70.730 68.868 0.062 0.000 0.939 68 T HN 0.009 nan 8.240 nan 0.000 0.439 69 A N 2.688 125.422 122.820 -0.144 0.000 2.354 69 A HA 0.897 5.212 4.320 -0.008 0.000 0.269 69 A C 1.116 178.645 177.584 -0.092 0.000 1.109 69 A CA 0.312 52.281 52.037 -0.114 0.000 0.800 69 A CB -0.438 18.487 19.000 -0.124 0.000 1.045 69 A HN 2.264 nan 8.150 nan 0.000 0.489 70 G N 1.350 110.087 108.800 -0.105 0.000 2.582 70 G HA2 -0.068 3.887 3.960 -0.008 0.000 0.222 70 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.222 70 G C -0.506 174.349 174.900 -0.075 0.000 1.311 70 G CA -0.432 44.606 45.100 -0.104 0.000 0.915 70 G HN 0.984 nan 8.290 nan 0.000 0.528 71 R N -0.741 119.716 120.500 -0.072 0.000 2.346 71 R HA 0.635 4.970 4.340 -0.008 0.000 0.311 71 R C -0.209 176.070 176.300 -0.034 0.000 0.983 71 R CA -0.587 55.483 56.100 -0.049 0.000 0.880 71 R CB 1.322 31.586 30.300 -0.059 0.000 1.100 71 R HN 0.422 nan 8.270 nan 0.000 0.453 72 I N 2.821 123.381 120.570 -0.017 0.000 2.355 72 I HA 0.171 4.336 4.170 -0.008 0.000 0.288 72 I C 0.216 176.324 176.117 -0.015 0.000 0.999 72 I CA -0.703 60.589 61.300 -0.014 0.000 1.163 72 I CB 1.518 39.514 38.000 -0.005 0.000 1.316 72 I HN 0.402 nan 8.210 nan 0.000 0.454 73 K N 6.770 127.159 120.400 -0.018 0.000 2.466 73 K HA -0.096 4.219 4.320 -0.008 0.000 0.278 73 K C 0.024 176.617 176.600 -0.012 0.000 1.048 73 K CA 0.564 56.841 56.287 -0.016 0.000 1.088 73 K CB 0.227 32.716 32.500 -0.018 0.000 0.884 73 K HN 0.636 nan 8.250 nan 0.000 0.478 74 D N 3.013 123.407 120.400 -0.010 0.000 3.059 74 D HA -0.205 4.430 4.640 -0.008 0.000 0.213 74 D C 0.672 176.966 176.300 -0.011 0.000 1.144 74 D CA 1.569 55.564 54.000 -0.008 0.000 0.975 74 D CB -1.378 39.417 40.800 -0.009 0.000 1.125 74 D HN 1.040 nan 8.370 nan 0.000 0.412 75 G N 0.011 108.803 108.800 -0.014 0.000 2.168 75 G HA2 -0.330 3.625 3.960 -0.008 0.000 0.257 75 G HA3 -0.330 3.625 3.960 -0.008 0.000 0.257 75 G C 0.193 175.072 174.900 -0.034 0.000 0.997 75 G CA 0.580 45.664 45.100 -0.026 0.000 0.708 75 G HN 0.529 nan 8.290 nan 0.000 0.520 76 L N 0.872 122.084 121.223 -0.019 0.000 2.282 76 L HA 0.697 5.032 4.340 -0.008 0.000 0.288 76 L C 0.515 177.386 176.870 0.002 0.000 1.033 76 L CA -1.024 53.812 54.840 -0.007 0.000 0.807 76 L CB 1.489 43.546 42.059 -0.003 0.000 1.209 76 L HN 0.292 nan 8.230 nan 0.000 0.423 77 V N 1.526 121.453 119.914 0.022 0.000 2.914 77 V HA 0.568 4.683 4.120 -0.008 0.000 0.314 77 V C -0.783 175.367 176.094 0.092 0.000 1.084 77 V CA -1.064 61.256 62.300 0.034 0.000 0.963 77 V CB 1.985 33.809 31.823 0.002 0.000 1.025 77 V HN 0.680 nan 8.190 nan 0.000 0.432 78 K N 2.894 123.341 120.400 0.079 0.000 2.265 78 K HA 0.745 5.060 4.320 -0.008 0.000 0.267 78 K C -1.283 175.381 176.600 0.107 0.000 0.994 78 K CA -0.444 55.909 56.287 0.110 0.000 0.860 78 K CB 1.465 34.005 32.500 0.067 0.000 1.099 78 K HN 0.766 nan 8.250 nan 0.000 0.448 79 I N 2.517 123.197 120.570 0.182 0.000 2.447 79 I HA 0.096 4.261 4.170 -0.008 0.000 0.287 79 I C -0.121 176.084 176.117 0.147 0.000 1.023 79 I CA -0.482 60.872 61.300 0.090 0.000 1.083 79 I CB 1.988 39.915 38.000 -0.122 0.000 1.245 79 I HN 0.658 nan 8.210 nan 0.000 0.434 80 S N 4.712 120.461 115.700 0.082 0.000 3.631 80 S HA -0.203 4.262 4.470 -0.008 0.000 0.366 80 S C 1.182 175.829 174.600 0.078 0.000 0.993 80 S CA 0.934 59.178 58.200 0.073 0.000 1.167 80 S CB -1.026 62.217 63.200 0.071 0.000 0.909 80 S HN 1.353 nan 8.310 nan 0.000 0.478 81 G N 0.078 108.920 108.800 0.071 0.000 2.155 81 G HA2 -0.333 3.622 3.960 -0.008 0.000 0.257 81 G HA3 -0.333 3.622 3.960 -0.008 0.000 0.257 81 G C -0.183 174.753 174.900 0.060 0.000 0.983 81 G CA 0.948 46.081 45.100 0.055 0.000 0.676 81 G HN 0.765 nan 8.290 nan 0.000 0.528 82 K N 0.511 120.977 120.400 0.109 0.000 2.270 82 K HA 0.421 4.736 4.320 -0.008 0.000 0.255 82 K C -1.061 175.592 176.600 0.088 0.000 0.936 82 K CA -0.863 55.462 56.287 0.065 0.000 0.809 82 K CB 0.915 33.451 32.500 0.059 0.000 1.131 82 K HN -0.007 nan 8.250 nan 0.000 0.427 83 D N 2.704 123.078 120.400 -0.043 0.000 2.351 83 D HA 0.141 4.776 4.640 -0.008 0.000 0.251 83 D C -0.955 175.256 176.300 -0.149 0.000 1.137 83 D CA 0.557 54.541 54.000 -0.027 0.000 0.879 83 D CB 0.327 41.097 40.800 -0.050 0.000 1.181 83 D HN 0.299 nan 8.370 nan 0.000 0.448 84 Y N 1.056 121.331 120.300 -0.042 0.000 2.391 84 Y HA 0.413 4.962 4.550 -0.002 0.000 0.341 84 Y C 0.116 175.967 175.900 -0.082 0.000 0.965 84 Y CA -0.854 57.211 58.100 -0.059 0.000 1.067 84 Y CB 1.341 39.759 38.460 -0.071 0.000 1.199 84 Y HN 0.166 nan 8.280 nan 0.000 0.450 85 I N 5.111 125.705 120.570 0.040 0.000 2.315 85 I HA 0.303 4.469 4.170 -0.008 0.000 0.291 85 I C -0.498 175.595 176.117 -0.041 0.000 1.006 85 I CA -0.192 61.102 61.300 -0.009 0.000 1.265 85 I CB 0.561 38.550 38.000 -0.019 0.000 1.387 85 I HN 0.372 nan 8.210 nan 0.000 0.475 86 L N 5.261 126.424 121.223 -0.100 0.000 2.431 86 L HA 0.352 4.687 4.340 -0.008 0.000 0.260 86 L C 0.884 177.715 176.870 -0.065 0.000 1.098 86 L CA -0.760 53.974 54.840 -0.176 0.000 0.800 86 L CB 0.333 42.169 42.059 -0.371 0.000 1.210 86 L HN 0.614 nan 8.230 nan 0.000 0.465 87 N N 1.249 119.936 118.700 -0.022 0.000 2.412 87 N HA -0.053 4.682 4.740 -0.008 0.000 0.254 87 N C -1.027 174.504 175.510 0.036 0.000 1.232 87 N CA 0.215 53.284 53.050 0.033 0.000 0.880 87 N CB 0.578 39.114 38.487 0.081 0.000 1.076 87 N HN 0.537 nan 8.380 nan 0.000 0.458 88 Q N 1.995 121.815 119.800 0.032 0.000 2.347 88 Q HA 0.201 4.537 4.340 -0.008 0.000 0.262 88 Q C 0.041 176.069 176.000 0.046 0.000 0.980 88 Q CA -0.691 55.132 55.803 0.033 0.000 0.867 88 Q CB 0.989 29.738 28.738 0.018 0.000 1.242 88 Q HN 0.660 nan 8.270 nan 0.000 0.453 89 N N 1.522 120.258 118.700 0.060 0.000 2.170 89 N HA -0.005 4.730 4.740 -0.008 0.000 0.222 89 N C -0.503 175.047 175.510 0.068 0.000 1.218 89 N CA -0.079 53.014 53.050 0.071 0.000 0.889 89 N CB 0.847 39.396 38.487 0.103 0.000 1.083 89 N HN 0.530 nan 8.380 nan 0.000 0.520 90 E N 0.793 121.024 120.200 0.052 0.000 2.914 90 E HA 0.421 4.766 4.350 -0.008 0.000 0.246 90 E C 0.127 176.746 176.600 0.031 0.000 1.146 90 E CA -0.154 56.274 56.400 0.046 0.000 0.803 90 E CB -0.021 29.704 29.700 0.041 0.000 1.409 90 E HN 0.309 nan 8.360 nan 0.000 0.392 91 G N 4.124 112.941 108.800 0.030 0.000 2.547 91 G HA2 -0.273 3.682 3.960 -0.008 0.000 0.271 91 G HA3 -0.273 3.682 3.960 -0.008 0.000 0.271 91 G C -1.788 173.123 174.900 0.017 0.000 1.209 91 G CA -0.024 45.089 45.100 0.021 0.000 0.959 91 G HN 0.487 nan 8.290 nan 0.000 0.563 92 P HA 0.198 nan 4.420 nan 0.000 0.249 92 P C 0.515 177.818 177.300 0.006 0.000 1.229 92 P CA 0.668 63.772 63.100 0.007 0.000 0.788 92 P CB 0.328 32.029 31.700 0.002 0.000 1.072 93 Q N -0.185 119.620 119.800 0.008 0.000 2.221 93 Q HA 0.388 4.723 4.340 -0.008 0.000 0.242 93 Q C -0.064 175.946 176.000 0.017 0.000 0.940 93 Q CA 0.261 56.067 55.803 0.005 0.000 0.896 93 Q CB 0.380 29.118 28.738 -0.001 0.000 1.226 93 Q HN -0.173 nan 8.270 nan 0.000 0.463 94 T N 2.113 116.676 114.554 0.015 0.000 2.753 94 T HA 0.487 4.832 4.350 -0.008 0.000 0.297 94 T C -0.994 173.730 174.700 0.041 0.000 0.981 94 T CA -0.475 61.648 62.100 0.038 0.000 0.956 94 T CB 0.030 68.916 68.868 0.030 0.000 0.936 94 T HN 0.333 nan 8.240 nan 0.000 0.463 95 L N 4.645 125.901 121.223 0.054 0.000 2.307 95 L HA 0.530 4.865 4.340 -0.008 0.000 0.284 95 L C 0.137 177.030 176.870 0.037 0.000 1.023 95 L CA 0.007 54.859 54.840 0.020 0.000 0.810 95 L CB 0.682 42.746 42.059 0.009 0.000 1.231 95 L HN 0.545 nan 8.230 nan 0.000 0.423 96 N N 4.073 122.759 118.700 -0.023 0.000 2.721 96 N HA -0.211 4.524 4.740 -0.008 0.000 0.249 96 N C 0.871 176.444 175.510 0.106 0.000 1.072 96 N CA 1.338 54.375 53.050 -0.021 0.000 0.710 96 N CB -1.497 36.868 38.487 -0.203 0.000 0.993 96 N HN 1.326 nan 8.380 nan 0.000 0.547 97 G N -2.110 106.777 108.800 0.145 0.000 2.159 97 G HA2 0.150 4.105 3.960 -0.008 0.000 0.256 97 G HA3 0.150 4.105 3.960 -0.008 0.000 0.256 97 G C 0.734 175.813 174.900 0.298 0.000 0.977 97 G CA 0.861 46.101 45.100 0.233 0.000 0.652 97 G HN 1.709 nan 8.290 nan 0.000 0.531 98 G N -0.700 108.237 108.800 0.230 0.000 2.710 98 G HA2 0.349 4.304 3.960 -0.008 0.000 0.668 98 G HA3 0.349 4.304 3.960 -0.008 0.000 0.668 98 G C -0.055 174.969 174.900 0.206 0.000 1.320 98 G CA 0.538 45.757 45.100 0.198 0.000 0.860 98 G HN 2.021 nan 8.290 nan 0.000 0.538 99 E N 0.378 120.670 120.200 0.155 0.000 2.404 99 E HA 0.430 4.775 4.350 -0.008 0.000 0.261 99 E C 0.156 176.822 176.600 0.110 0.000 1.074 99 E CA 0.359 56.838 56.400 0.132 0.000 0.917 99 E CB 0.461 30.211 29.700 0.084 0.000 0.965 99 E HN 0.638 nan 8.360 nan 0.000 0.433 100 E N -0.117 120.119 120.200 0.060 0.000 2.328 100 E HA -0.223 4.123 4.350 -0.008 0.000 0.233 100 E C -0.369 176.222 176.600 -0.015 0.000 1.219 100 E CA 0.967 57.351 56.400 -0.025 0.000 0.717 100 E CB -1.708 27.986 29.700 -0.010 0.000 1.210 100 E HN 0.544 nan 8.360 nan 0.000 0.381 101 S N -0.483 115.250 115.700 0.056 0.000 2.596 101 S HA 0.343 4.808 4.470 -0.008 0.000 0.262 101 S C 1.999 176.651 174.600 0.087 0.000 1.218 101 S CA 0.036 58.320 58.200 0.140 0.000 0.998 101 S CB 0.487 63.869 63.200 0.304 0.000 1.060 101 S HN 0.424 nan 8.310 nan 0.000 0.552 102 I N 0.896 121.591 120.570 0.207 0.000 2.530 102 I HA -0.166 3.999 4.170 -0.008 0.000 0.257 102 I C 1.989 178.348 176.117 0.405 0.000 1.179 102 I CA 1.878 63.334 61.300 0.262 0.000 1.440 102 I CB -0.892 37.301 38.000 0.321 0.000 1.087 102 I HN 0.728 nan 8.210 nan 0.000 0.440 103 H N 1.519 120.735 119.070 0.243 0.000 2.524 103 H HA -0.008 4.543 4.556 -0.008 0.000 0.282 103 H C 1.717 177.119 175.328 0.123 0.000 1.016 103 H CA 1.438 57.598 56.048 0.187 0.000 1.270 103 H CB -0.920 28.939 29.762 0.163 0.000 1.394 103 H HN 0.562 nan 8.280 nan 0.000 0.568 104 T N -1.916 112.414 114.554 -0.373 0.000 3.092 104 T HA 0.209 4.554 4.350 -0.008 0.000 0.258 104 T C 0.490 175.157 174.700 -0.055 0.000 1.031 104 T CA -0.683 61.265 62.100 -0.253 0.000 0.925 104 T CB 0.529 69.175 68.868 -0.370 0.000 1.036 104 T HN 0.009 nan 8.240 nan 0.000 0.544 105 K N 1.284 121.715 120.400 0.052 0.000 2.123 105 K HA 0.524 4.840 4.320 -0.008 0.000 0.248 105 K C -0.499 176.240 176.600 0.232 0.000 0.969 105 K CA -0.800 55.535 56.287 0.081 0.000 0.882 105 K CB 1.911 34.400 32.500 -0.019 0.000 1.080 105 K HN 0.228 nan 8.250 nan 0.000 0.441 106 L N 2.143 123.474 121.223 0.180 0.000 2.265 106 L HA 0.247 4.583 4.340 -0.008 0.000 0.288 106 L C -0.499 176.573 176.870 0.337 0.000 1.058 106 L CA -0.712 54.292 54.840 0.275 0.000 0.809 106 L CB 0.322 42.494 42.059 0.189 0.000 1.179 106 L HN 0.366 nan 8.230 nan 0.000 0.429 107 W N 1.998 123.395 121.300 0.162 0.000 2.359 107 W HA 0.392 5.048 4.660 -0.008 0.000 0.344 107 W C 0.722 177.426 176.519 0.309 0.000 1.170 107 W CA -0.602 56.876 57.345 0.221 0.000 1.296 107 W CB 0.949 30.579 29.460 0.284 0.000 1.197 107 W HN 0.408 nan 8.180 nan 0.000 0.618 108 T N -0.165 114.657 114.554 0.448 0.000 2.874 108 T HA 0.674 5.020 4.350 -0.008 0.000 0.281 108 T C -0.974 173.973 174.700 0.412 0.000 0.994 108 T CA -0.359 61.929 62.100 0.312 0.000 1.015 108 T CB 1.114 70.057 68.868 0.125 0.000 1.028 108 T HN 0.453 nan 8.240 nan 0.000 0.523 109 Y N -2.218 118.133 120.300 0.085 0.000 2.624 109 Y HA 0.769 5.314 4.550 -0.008 0.000 0.334 109 Y C -1.325 174.502 175.900 -0.122 0.000 1.155 109 Y CA -1.264 56.768 58.100 -0.113 0.000 1.046 109 Y CB 1.360 39.538 38.460 -0.470 0.000 1.316 109 Y HN 0.737 nan 8.280 nan 0.000 0.457 110 E N 1.528 121.673 120.200 -0.091 0.000 2.292 110 E HA 0.586 4.931 4.350 -0.008 0.000 0.272 110 E C -1.676 174.920 176.600 -0.007 0.000 0.881 110 E CA -1.233 55.104 56.400 -0.105 0.000 0.754 110 E CB 3.343 32.995 29.700 -0.080 0.000 1.201 110 E HN 0.541 nan 8.360 nan 0.000 0.425 111 V N 2.125 122.053 119.914 0.024 0.000 2.427 111 V HA 0.365 4.480 4.120 -0.008 0.000 0.286 111 V C -0.231 175.870 176.094 0.011 0.000 1.034 111 V CA -0.254 62.067 62.300 0.035 0.000 0.893 111 V CB 1.736 33.608 31.823 0.082 0.000 0.982 111 V HN 0.681 nan 8.190 nan 0.000 0.452 112 T N 3.290 117.849 114.554 0.008 0.000 2.864 112 T HA 0.239 4.584 4.350 -0.008 0.000 0.299 112 T C -0.722 173.989 174.700 0.019 0.000 1.011 112 T CA -0.396 61.709 62.100 0.008 0.000 0.975 112 T CB 0.946 69.814 68.868 0.001 0.000 0.962 112 T HN 0.716 nan 8.240 nan 0.000 0.448 113 D N 3.392 123.804 120.400 0.020 0.000 2.347 113 D HA 0.215 4.850 4.640 -0.008 0.000 0.235 113 D C 0.476 176.785 176.300 0.016 0.000 1.149 113 D CA -0.495 53.519 54.000 0.025 0.000 0.850 113 D CB 0.746 41.561 40.800 0.026 0.000 1.061 113 D HN 0.448 nan 8.370 nan 0.000 0.487 114 L N 3.266 124.498 121.223 0.014 0.000 2.700 114 L HA 0.312 4.647 4.340 -0.008 0.000 0.234 114 L C 1.724 178.595 176.870 0.002 0.000 1.156 114 L CA 0.047 54.890 54.840 0.005 0.000 0.946 114 L CB -0.082 41.978 42.059 0.000 0.000 1.216 114 L HN 0.725 nan 8.230 nan 0.000 0.493 115 G N 0.925 109.729 108.800 0.006 0.000 4.269 115 G HA2 -0.422 3.533 3.960 -0.008 0.000 0.290 115 G HA3 -0.422 3.533 3.960 -0.008 0.000 0.290 115 G C 1.018 175.915 174.900 -0.005 0.000 1.570 115 G CA 0.417 45.518 45.100 0.002 0.000 1.072 115 G HN 0.283 nan 8.290 nan 0.000 0.681 116 A N 1.031 123.841 122.820 -0.015 0.000 2.067 116 A HA 0.424 4.740 4.320 -0.008 0.000 0.219 116 A C 1.097 178.655 177.584 -0.045 0.000 1.158 116 A CA 2.398 54.415 52.037 -0.033 0.000 0.661 116 A CB -0.171 18.808 19.000 -0.036 0.000 0.801 116 A HN 0.904 nan 8.150 nan 0.000 0.452 117 E N -0.671 119.517 120.200 -0.021 0.000 2.293 117 E HA 0.552 4.897 4.350 -0.008 0.000 0.270 117 E C -1.886 174.730 176.600 0.027 0.000 0.879 117 E CA -0.589 55.808 56.400 -0.005 0.000 0.756 117 E CB 2.177 31.874 29.700 -0.005 0.000 1.208 117 E HN -0.023 nan 8.360 nan 0.000 0.428 118 V N 3.543 123.497 119.914 0.066 0.000 2.604 118 V HA 0.364 4.479 4.120 -0.008 0.000 0.305 118 V C -0.675 175.473 176.094 0.090 0.000 1.043 118 V CA -0.744 61.603 62.300 0.079 0.000 0.888 118 V CB 1.782 33.667 31.823 0.104 0.000 0.995 118 V HN 0.712 nan 8.190 nan 0.000 0.429 119 Q N 2.535 122.364 119.800 0.050 0.000 2.345 119 Q HA 0.779 5.114 4.340 -0.008 0.000 0.268 119 Q C -1.482 174.505 176.000 -0.023 0.000 1.054 119 Q CA -0.847 54.971 55.803 0.025 0.000 0.835 119 Q CB 3.083 31.827 28.738 0.011 0.000 1.339 119 Q HN 0.532 nan 8.270 nan 0.000 0.447 120 V N 2.079 121.937 119.914 -0.094 0.000 2.380 120 V HA 0.309 4.425 4.120 -0.008 0.000 0.286 120 V C -0.571 175.320 176.094 -0.338 0.000 1.015 120 V CA -0.726 61.422 62.300 -0.254 0.000 0.834 120 V CB 1.429 33.017 31.823 -0.393 0.000 1.009 120 V HN 0.587 nan 8.190 nan 0.000 0.428 121 K N 4.791 125.033 120.400 -0.264 0.000 2.253 121 K HA 0.565 4.880 4.320 -0.008 0.000 0.277 121 K C -1.379 175.122 176.600 -0.165 0.000 1.053 121 K CA -0.385 55.817 56.287 -0.142 0.000 0.892 121 K CB 0.658 33.142 32.500 -0.028 0.000 1.102 121 K HN 0.460 nan 8.250 nan 0.000 0.469 122 F N 1.306 121.329 119.950 0.122 0.000 2.422 122 F HA 0.329 4.852 4.527 -0.008 0.000 0.333 122 F C 0.352 176.419 175.800 0.446 0.000 1.095 122 F CA -0.411 57.752 58.000 0.272 0.000 1.038 122 F CB 1.993 41.029 39.000 0.061 0.000 1.156 122 F HN 0.315 nan 8.300 nan 0.000 0.483 123 S N 3.206 119.313 115.700 0.677 0.000 2.548 123 S HA 0.831 5.297 4.470 -0.008 0.000 0.286 123 S C -1.651 173.060 174.600 0.186 0.000 1.098 123 S CA -0.675 57.788 58.200 0.438 0.000 0.930 123 S CB 2.303 65.624 63.200 0.202 0.000 1.070 123 S HN 0.515 nan 8.310 nan 0.000 0.480 124 L N 1.783 122.891 121.223 -0.191 0.000 2.545 124 L HA 0.675 5.011 4.340 -0.008 0.000 0.258 124 L C -1.841 174.827 176.870 -0.336 0.000 0.942 124 L CA -0.431 54.096 54.840 -0.522 0.000 0.855 124 L CB 1.899 43.074 42.059 -1.474 0.000 1.374 124 L HN 0.508 nan 8.230 nan 0.000 0.411 125 V N 2.834 122.600 119.914 -0.246 0.000 2.370 125 V HA 0.525 4.640 4.120 -0.008 0.000 0.283 125 V C 0.088 176.082 176.094 -0.166 0.000 1.023 125 V CA -0.417 61.783 62.300 -0.166 0.000 0.857 125 V CB 1.514 33.275 31.823 -0.103 0.000 0.985 125 V HN 0.793 nan 8.190 nan 0.000 0.443 126 S N 4.854 120.468 115.700 -0.142 0.000 2.411 126 S HA 0.353 4.819 4.470 -0.008 0.000 0.294 126 S C 0.163 174.725 174.600 -0.063 0.000 1.115 126 S CA -0.704 57.433 58.200 -0.105 0.000 1.071 126 S CB -0.190 62.953 63.200 -0.094 0.000 0.967 126 S HN 0.824 nan 8.310 nan 0.000 0.488 127 N N 3.542 122.217 118.700 -0.042 0.000 2.441 127 N HA 0.077 4.812 4.740 -0.008 0.000 0.251 127 N C -0.403 175.109 175.510 0.003 0.000 1.242 127 N CA -0.069 52.969 53.050 -0.020 0.000 0.898 127 N CB 0.333 38.813 38.487 -0.012 0.000 1.100 127 N HN 0.669 nan 8.380 nan 0.000 0.443 128 D N 0.249 120.653 120.400 0.006 0.000 2.488 128 D HA 0.208 4.844 4.640 -0.008 0.000 0.238 128 D C 1.213 177.540 176.300 0.045 0.000 1.138 128 D CA 1.490 55.505 54.000 0.024 0.000 0.873 128 D CB 0.122 40.933 40.800 0.018 0.000 1.183 128 D HN 0.682 nan 8.370 nan 0.000 0.458 129 G N 2.474 111.318 108.800 0.073 0.000 2.217 129 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.246 129 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.246 129 G C 0.567 175.529 174.900 0.103 0.000 0.990 129 G CA 0.311 45.463 45.100 0.087 0.000 0.627 129 G HN 0.730 nan 8.290 nan 0.000 0.522 130 T N 1.998 116.616 114.554 0.107 0.000 2.738 130 T HA 0.316 4.661 4.350 -0.008 0.000 0.277 130 T C 1.045 175.875 174.700 0.216 0.000 0.981 130 T CA 1.009 63.179 62.100 0.118 0.000 1.211 130 T CB 0.145 69.055 68.868 0.071 0.000 0.932 130 T HN 0.602 nan 8.240 nan 0.000 0.522 131 N N 2.035 120.836 118.700 0.167 0.000 2.708 131 N HA -0.236 4.499 4.740 -0.008 0.000 0.251 131 N C 1.155 176.741 175.510 0.128 0.000 1.123 131 N CA 1.856 55.022 53.050 0.193 0.000 0.739 131 N CB -1.364 37.305 38.487 0.303 0.000 1.113 131 N HN 1.158 nan 8.380 nan 0.000 0.561 132 G N -2.736 106.120 108.800 0.094 0.000 2.195 132 G HA2 -0.348 3.607 3.960 -0.008 0.000 0.246 132 G HA3 -0.348 3.607 3.960 -0.008 0.000 0.246 132 G C -0.128 174.759 174.900 -0.022 0.000 0.984 132 G CA 0.235 45.342 45.100 0.011 0.000 0.633 132 G HN 0.416 nan 8.290 nan 0.000 0.525 133 Y N 2.169 122.486 120.300 0.029 0.000 2.336 133 Y HA 0.481 5.027 4.550 -0.006 0.000 0.335 133 Y C -1.700 174.177 175.900 -0.038 0.000 1.046 133 Y CA -2.115 55.974 58.100 -0.018 0.000 1.198 133 Y CB 0.984 39.447 38.460 0.004 0.000 1.182 133 Y HN 0.001 nan 8.280 nan 0.000 0.502 134 P HA 0.265 nan 4.420 nan 0.000 0.271 134 P C 0.162 177.471 177.300 0.015 0.000 1.218 134 P CA 0.141 63.235 63.100 -0.010 0.000 0.780 134 P CB 1.372 32.990 31.700 -0.137 0.000 0.901 135 G N 1.358 110.161 108.800 0.006 0.000 2.694 135 G HA2 0.400 4.356 3.960 -0.008 0.000 0.246 135 G HA3 0.400 4.356 3.960 -0.008 0.000 0.246 135 G C -1.129 173.759 174.900 -0.019 0.000 1.205 135 G CA -0.753 44.337 45.100 -0.017 0.000 0.891 135 G HN 0.603 nan 8.290 nan 0.000 0.515 136 K N -0.373 120.011 120.400 -0.027 0.000 2.219 136 K HA 0.547 4.862 4.320 -0.008 0.000 0.258 136 K C -0.703 175.853 176.600 -0.073 0.000 1.008 136 K CA -0.156 56.105 56.287 -0.042 0.000 0.928 136 K CB 1.194 33.669 32.500 -0.041 0.000 0.983 136 K HN 0.313 nan 8.250 nan 0.000 0.484 137 I N 2.120 122.630 120.570 -0.100 0.000 2.382 137 I HA 0.152 4.317 4.170 -0.008 0.000 0.286 137 I C -0.465 175.559 176.117 -0.155 0.000 1.002 137 I CA -0.738 60.462 61.300 -0.166 0.000 1.135 137 I CB 1.672 39.533 38.000 -0.232 0.000 1.288 137 I HN 0.627 nan 8.210 nan 0.000 0.448 138 E N 7.799 127.915 120.200 -0.140 0.000 2.167 138 E HA 0.509 4.854 4.350 -0.008 0.000 0.284 138 E C -0.869 175.675 176.600 -0.095 0.000 1.016 138 E CA -0.381 55.959 56.400 -0.100 0.000 0.817 138 E CB 1.396 31.059 29.700 -0.061 0.000 1.080 138 E HN 0.491 nan 8.360 nan 0.000 0.397 139 M N 1.239 120.809 119.600 -0.051 0.000 2.598 139 M HA 0.478 4.953 4.480 -0.008 0.000 0.317 139 M C -0.355 176.080 176.300 0.225 0.000 1.179 139 M CA -0.711 54.635 55.300 0.077 0.000 0.936 139 M CB 2.305 35.019 32.600 0.190 0.000 1.713 139 M HN 0.189 nan 8.290 nan 0.000 0.460 140 S N 0.882 116.763 115.700 0.301 0.000 2.540 140 S HA 0.771 5.236 4.470 -0.008 0.000 0.275 140 S C -1.354 173.398 174.600 0.254 0.000 1.123 140 S CA -0.735 57.662 58.200 0.328 0.000 0.907 140 S CB 2.281 65.594 63.200 0.189 0.000 1.081 140 S HN 0.477 nan 8.310 nan 0.000 0.476 141 V N 2.761 122.781 119.914 0.177 0.000 2.525 141 V HA 0.532 4.647 4.120 -0.008 0.000 0.299 141 V C -0.512 175.504 176.094 -0.131 0.000 1.034 141 V CA -0.602 61.595 62.300 -0.172 0.000 0.863 141 V CB 2.024 33.578 31.823 -0.448 0.000 0.999 141 V HN 0.887 nan 8.190 nan 0.000 0.423 142 T N 4.364 118.788 114.554 -0.217 0.000 2.772 142 T HA 0.459 4.805 4.350 -0.008 0.000 0.288 142 T C -0.523 174.049 174.700 -0.213 0.000 0.994 142 T CA -0.365 61.666 62.100 -0.116 0.000 0.951 142 T CB 0.193 69.064 68.868 0.006 0.000 0.933 142 T HN 0.567 nan 8.240 nan 0.000 0.447 143 H N 2.365 121.374 119.070 -0.102 0.000 2.488 143 H HA 0.549 5.100 4.556 -0.008 0.000 0.322 143 H C 0.227 175.507 175.328 -0.079 0.000 1.078 143 H CA -0.318 55.646 56.048 -0.141 0.000 1.260 143 H CB 1.380 30.693 29.762 -0.749 0.000 1.425 143 H HN 0.697 nan 8.280 nan 0.000 0.471 144 S N 3.180 119.041 115.700 0.268 0.000 2.568 144 S HA 0.620 5.085 4.470 -0.008 0.000 0.293 144 S C -1.103 173.779 174.600 0.470 0.000 1.089 144 S CA -0.852 57.504 58.200 0.259 0.000 0.945 144 S CB 2.342 65.631 63.200 0.148 0.000 1.077 144 S HN 0.329 nan 8.310 nan 0.000 0.485 145 F N 2.252 122.312 119.950 0.182 0.000 2.556 145 F HA 0.646 5.168 4.527 -0.008 0.000 0.314 145 F C -1.167 174.700 175.800 0.111 0.000 1.106 145 F CA -0.924 57.172 58.000 0.161 0.000 0.911 145 F CB 1.866 40.932 39.000 0.110 0.000 1.190 145 F HN 0.933 nan 8.300 nan 0.000 0.448 146 D N 2.239 122.368 120.400 -0.451 0.000 2.533 146 D HA 0.248 4.883 4.640 -0.008 0.000 0.247 146 D C 0.063 176.066 176.300 -0.496 0.000 1.056 146 D CA -0.533 53.254 54.000 -0.355 0.000 1.054 146 D CB 0.720 41.431 40.800 -0.149 0.000 1.400 146 D HN 0.354 nan 8.370 nan 0.000 0.533 147 D N -0.663 119.586 120.400 -0.252 0.000 2.351 147 D HA -0.087 4.548 4.640 -0.008 0.000 0.216 147 D C 0.232 176.434 176.300 -0.163 0.000 0.968 147 D CA 0.804 54.687 54.000 -0.194 0.000 0.899 147 D CB 0.048 40.790 40.800 -0.097 0.000 0.907 147 D HN 0.403 nan 8.370 nan 0.000 0.514 148 D N 0.438 120.744 120.400 -0.156 0.000 2.328 148 D HA -0.009 4.627 4.640 -0.008 0.000 0.221 148 D C 0.186 176.446 176.300 -0.066 0.000 1.072 148 D CA -0.034 53.916 54.000 -0.082 0.000 0.850 148 D CB 0.245 41.014 40.800 -0.050 0.000 0.922 148 D HN 0.018 nan 8.370 nan 0.000 0.516 149 N N 0.795 119.399 118.700 -0.160 0.000 2.829 149 N HA -0.159 4.576 4.740 -0.008 0.000 0.250 149 N C -0.560 175.153 175.510 0.338 0.000 1.090 149 N CA 0.642 53.743 53.050 0.084 0.000 0.781 149 N CB -1.199 37.410 38.487 0.203 0.000 1.124 149 N HN 0.379 nan 8.380 nan 0.000 0.559 150 K N 0.100 120.590 120.400 0.151 0.000 2.234 150 K HA 0.251 4.567 4.320 -0.008 0.000 0.277 150 K C -0.088 176.814 176.600 0.504 0.000 1.038 150 K CA -0.565 55.898 56.287 0.294 0.000 0.888 150 K CB 1.032 33.598 32.500 0.110 0.000 1.091 150 K HN 0.153 nan 8.250 nan 0.000 0.467 151 W N 5.854 127.365 121.300 0.351 0.000 2.291 151 W HA 0.275 4.930 4.660 -0.008 0.000 0.312 151 W C -0.842 175.823 176.519 0.243 0.000 1.061 151 W CA -1.056 56.445 57.345 0.260 0.000 1.296 151 W CB 0.576 29.952 29.460 -0.140 0.000 1.223 151 W HN 0.328 nan 8.180 nan 0.000 0.421 152 K N 7.084 127.597 120.400 0.188 0.000 2.164 152 K HA 0.539 4.854 4.320 -0.008 0.000 0.258 152 K C -1.057 175.492 176.600 -0.085 0.000 0.951 152 K CA -0.676 55.583 56.287 -0.046 0.000 0.844 152 K CB 1.009 33.525 32.500 0.027 0.000 1.099 152 K HN 0.608 nan 8.250 nan 0.000 0.435 153 I N 3.329 123.783 120.570 -0.193 0.000 2.418 153 I HA 0.213 4.378 4.170 -0.008 0.000 0.287 153 I C -0.809 175.208 176.117 -0.166 0.000 1.008 153 I CA -0.945 60.196 61.300 -0.265 0.000 1.104 153 I CB 1.426 39.227 38.000 -0.331 0.000 1.264 153 I HN 0.570 nan 8.210 nan 0.000 0.438 154 H N 6.163 125.041 119.070 -0.320 0.000 2.589 154 H HA 0.519 5.070 4.556 -0.008 0.000 0.335 154 H C -1.692 173.528 175.328 -0.181 0.000 1.019 154 H CA -0.574 55.388 56.048 -0.144 0.000 1.213 154 H CB 0.864 30.584 29.762 -0.070 0.000 1.472 154 H HN 0.331 nan 8.280 nan 0.000 0.508 155 Y N 2.422 122.435 120.300 -0.478 0.000 2.361 155 Y HA 0.450 4.995 4.550 -0.008 0.000 0.332 155 Y C 0.252 175.988 175.900 -0.274 0.000 1.101 155 Y CA -0.637 57.340 58.100 -0.206 0.000 1.137 155 Y CB 1.477 40.019 38.460 0.137 0.000 1.207 155 Y HN 0.562 nan 8.280 nan 0.000 0.463 156 E N 1.256 121.538 120.200 0.137 0.000 2.331 156 E HA 0.837 5.182 4.350 -0.008 0.000 0.275 156 E C -1.482 175.227 176.600 0.182 0.000 0.895 156 E CA -1.140 55.347 56.400 0.145 0.000 0.753 156 E CB 2.563 32.308 29.700 0.075 0.000 1.216 156 E HN 0.676 nan 8.360 nan 0.000 0.434 157 A N 2.519 125.404 122.820 0.109 0.000 2.574 157 A HA 0.767 5.082 4.320 -0.008 0.000 0.297 157 A C -1.541 175.959 177.584 -0.139 0.000 1.062 157 A CA -0.529 51.416 52.037 -0.153 0.000 0.686 157 A CB 1.061 19.626 19.000 -0.726 0.000 1.285 157 A HN 0.514 nan 8.150 nan 0.000 0.403 158 I N 0.937 121.403 120.570 -0.172 0.000 2.569 158 I HA 0.503 4.669 4.170 -0.008 0.000 0.290 158 I C -0.025 176.003 176.117 -0.149 0.000 1.088 158 I CA -0.429 60.799 61.300 -0.119 0.000 1.047 158 I CB 2.347 40.314 38.000 -0.055 0.000 1.237 158 I HN 0.554 nan 8.210 nan 0.000 0.421 159 S N 2.689 118.311 115.700 -0.129 0.000 2.537 159 S HA 0.349 4.815 4.470 -0.008 0.000 0.301 159 S C 0.180 174.742 174.600 -0.063 0.000 1.092 159 S CA -0.536 57.596 58.200 -0.112 0.000 1.048 159 S CB 1.384 64.513 63.200 -0.119 0.000 1.053 159 S HN 0.592 nan 8.310 nan 0.000 0.501 160 D N 2.270 122.640 120.400 -0.050 0.000 2.347 160 D HA 0.214 4.849 4.640 -0.008 0.000 0.213 160 D C -0.010 176.277 176.300 -0.022 0.000 0.985 160 D CA 1.058 55.040 54.000 -0.030 0.000 0.879 160 D CB 0.280 41.066 40.800 -0.023 0.000 0.919 160 D HN 0.451 nan 8.370 nan 0.000 0.526 161 K N 0.224 120.607 120.400 -0.028 0.000 2.512 161 K HA 0.229 4.545 4.320 -0.008 0.000 0.263 161 K C -1.214 175.367 176.600 -0.031 0.000 0.966 161 K CA -0.898 55.376 56.287 -0.020 0.000 0.851 161 K CB 1.932 34.422 32.500 -0.016 0.000 1.395 161 K HN -0.246 nan 8.250 nan 0.000 0.440 162 D N 1.478 121.862 120.400 -0.026 0.000 2.493 162 D HA 0.077 4.712 4.640 -0.008 0.000 0.240 162 D C 0.080 176.339 176.300 -0.069 0.000 1.142 162 D CA 0.912 54.894 54.000 -0.031 0.000 0.872 162 D CB 1.207 41.997 40.800 -0.017 0.000 1.173 162 D HN 0.407 nan 8.370 nan 0.000 0.467 163 T N -0.155 114.371 114.554 -0.046 0.000 2.606 163 T HA 0.576 4.921 4.350 -0.008 0.000 0.289 163 T C -1.478 173.234 174.700 0.021 0.000 1.113 163 T CA -0.499 61.574 62.100 -0.045 0.000 1.106 163 T CB 0.723 69.585 68.868 -0.011 0.000 1.611 163 T HN 0.148 nan 8.240 nan 0.000 0.471 164 V N 0.292 120.267 119.914 0.102 0.000 2.823 164 V HA 0.972 5.087 4.120 -0.008 0.000 0.312 164 V C -1.416 174.812 176.094 0.222 0.000 1.072 164 V CA -0.857 61.526 62.300 0.140 0.000 0.937 164 V CB 1.592 33.490 31.823 0.126 0.000 1.013 164 V HN 0.775 nan 8.190 nan 0.000 0.430 165 F N 3.092 122.989 119.950 -0.087 0.000 2.651 165 F HA 0.715 5.237 4.527 -0.009 0.000 0.329 165 F C -0.652 174.972 175.800 -0.293 0.000 1.186 165 F CA -0.415 57.436 58.000 -0.249 0.000 1.046 165 F CB 2.119 40.885 39.000 -0.390 0.000 1.296 165 F HN 0.780 nan 8.300 nan 0.000 0.497 166 N N 6.222 124.469 118.700 -0.755 0.000 2.926 166 N HA 0.263 4.998 4.740 -0.008 0.000 0.201 166 N C -3.264 171.926 175.510 -0.532 0.000 1.419 166 N CA -1.100 51.663 53.050 -0.479 0.000 0.838 166 N CB 1.421 39.798 38.487 -0.184 0.000 1.534 166 N HN 0.146 nan 8.380 nan 0.000 0.569 167 P HA 0.353 nan 4.420 nan 0.000 0.277 167 P C -0.357 176.687 177.300 -0.427 0.000 1.271 167 P CA -0.065 62.694 63.100 -0.568 0.000 0.795 167 P CB 1.461 32.794 31.700 -0.610 0.000 1.101 168 T N -1.906 112.514 114.554 -0.223 0.000 2.792 168 T HA 0.620 4.965 4.350 -0.008 0.000 0.303 168 T C -0.974 173.815 174.700 0.149 0.000 1.310 168 T CA -0.633 61.413 62.100 -0.090 0.000 1.007 168 T CB 0.846 69.675 68.868 -0.064 0.000 1.335 168 T HN 0.477 nan 8.240 nan 0.000 0.504 169 G N 0.821 109.774 108.800 0.255 0.000 2.343 169 G HA2 0.450 4.405 3.960 -0.008 0.000 0.319 169 G HA3 0.450 4.405 3.960 -0.008 0.000 0.319 169 G C -0.294 174.749 174.900 0.239 0.000 1.126 169 G CA -0.139 45.161 45.100 0.333 0.000 0.889 169 G HN 0.746 nan 8.290 nan 0.000 0.457 170 H N 3.027 122.170 119.070 0.121 0.000 2.539 170 H HA 0.229 4.780 4.556 -0.008 0.000 0.293 170 H C 0.510 175.810 175.328 -0.047 0.000 1.156 170 H CA -0.309 55.741 56.048 0.004 0.000 1.012 170 H CB 0.506 30.270 29.762 0.003 0.000 1.600 170 H HN 0.304 nan 8.280 nan 0.000 0.538 171 V N 1.453 121.417 119.914 0.084 0.000 2.963 171 V HA 0.049 4.164 4.120 -0.008 0.000 0.306 171 V C -0.811 175.160 176.094 -0.206 0.000 1.077 171 V CA 0.104 62.386 62.300 -0.029 0.000 1.124 171 V CB 0.582 32.333 31.823 -0.119 0.000 0.987 171 V HN 0.289 nan 8.190 nan 0.000 0.487 172 Y N 5.367 125.571 120.300 -0.159 0.000 2.341 172 Y HA 0.548 5.093 4.550 -0.008 0.000 0.338 172 Y C -0.109 175.626 175.900 -0.274 0.000 0.965 172 Y CA -0.322 57.700 58.100 -0.131 0.000 1.108 172 Y CB 1.633 40.067 38.460 -0.043 0.000 1.180 172 Y HN 0.584 nan 8.280 nan 0.000 0.458 173 F N 2.311 122.379 119.950 0.197 0.000 2.399 173 F HA 0.413 4.935 4.527 -0.008 0.000 0.328 173 F C 0.288 176.152 175.800 0.106 0.000 1.084 173 F CA -0.488 57.617 58.000 0.175 0.000 1.053 173 F CB 1.186 40.333 39.000 0.245 0.000 1.209 173 F HN 0.434 nan 8.300 nan 0.000 0.502 174 N N 2.752 121.652 118.700 0.333 0.000 2.932 174 N HA 0.139 4.875 4.740 -0.008 0.000 0.242 174 N C -0.309 175.391 175.510 0.315 0.000 1.351 174 N CA -0.128 53.067 53.050 0.242 0.000 0.785 174 N CB 0.572 39.100 38.487 0.069 0.000 1.501 174 N HN 0.607 nan 8.380 nan 0.000 0.584 175 L N 1.034 122.567 121.223 0.516 0.000 2.549 175 L HA 0.053 4.388 4.340 -0.008 0.000 0.229 175 L C 1.468 178.399 176.870 0.102 0.000 1.158 175 L CA 0.343 55.299 54.840 0.193 0.000 0.842 175 L CB -0.182 41.855 42.059 -0.038 0.000 0.952 175 L HN 0.351 nan 8.230 nan 0.000 0.452 176 N N 0.999 119.815 118.700 0.192 0.000 2.396 176 N HA -0.064 4.671 4.740 -0.008 0.000 0.180 176 N C 1.625 177.189 175.510 0.089 0.000 1.028 176 N CA 1.139 54.262 53.050 0.121 0.000 0.893 176 N CB 0.113 38.692 38.487 0.153 0.000 0.967 176 N HN 0.428 nan 8.380 nan 0.000 0.440 177 G N 0.950 109.817 108.800 0.111 0.000 2.153 177 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.252 177 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.252 177 G C -0.430 174.553 174.900 0.138 0.000 0.994 177 G CA 0.537 45.709 45.100 0.121 0.000 0.698 177 G HN 0.496 nan 8.290 nan 0.000 0.521 178 D N -1.319 119.144 120.400 0.105 0.000 2.966 178 D HA 0.611 5.246 4.640 -0.008 0.000 0.222 178 D C 0.895 177.223 176.300 0.045 0.000 1.292 178 D CA 0.328 54.385 54.000 0.096 0.000 0.907 178 D CB 1.011 41.861 40.800 0.083 0.000 1.621 178 D HN 0.474 nan 8.370 nan 0.000 0.557 179 A N 2.389 125.217 122.820 0.013 0.000 2.121 179 A HA -0.062 4.253 4.320 -0.008 0.000 0.218 179 A C 1.788 179.368 177.584 -0.006 0.000 1.154 179 A CA 1.605 53.602 52.037 -0.067 0.000 0.679 179 A CB -0.319 18.584 19.000 -0.162 0.000 0.795 179 A HN 0.563 nan 8.150 nan 0.000 0.458 180 S N -0.406 115.314 115.700 0.035 0.000 2.561 180 S HA 0.040 4.506 4.470 -0.008 0.000 0.225 180 S C 0.290 174.911 174.600 0.035 0.000 0.977 180 S CA 0.041 58.264 58.200 0.039 0.000 0.926 180 S CB -0.167 63.062 63.200 0.048 0.000 0.769 180 S HN 0.591 nan 8.310 nan 0.000 0.533 181 E N 1.950 122.172 120.200 0.037 0.000 2.133 181 E HA 0.373 4.718 4.350 -0.008 0.000 0.274 181 E C -0.811 175.816 176.600 0.045 0.000 0.930 181 E CA -0.420 56.010 56.400 0.050 0.000 0.770 181 E CB 1.667 31.409 29.700 0.070 0.000 1.104 181 E HN 0.238 nan 8.360 nan 0.000 0.403 182 S N 1.384 117.114 115.700 0.049 0.000 2.568 182 S HA -0.019 4.446 4.470 -0.008 0.000 0.282 182 S C 1.138 175.773 174.600 0.057 0.000 1.338 182 S CA -0.502 57.724 58.200 0.044 0.000 1.045 182 S CB 0.685 63.923 63.200 0.063 0.000 0.873 182 S HN 0.463 nan 8.310 nan 0.000 0.516 183 V N 2.637 122.535 119.914 -0.027 0.000 3.646 183 V HA 0.144 4.259 4.120 -0.008 0.000 0.277 183 V C 1.674 177.777 176.094 0.015 0.000 1.274 183 V CA 1.053 63.188 62.300 -0.275 0.000 1.164 183 V CB -1.294 30.160 31.823 -0.615 0.000 0.926 183 V HN 0.975 nan 8.190 nan 0.000 0.442 184 E N 2.987 123.314 120.200 0.212 0.000 2.267 184 E HA -0.295 4.050 4.350 -0.008 0.000 0.197 184 E C 1.597 178.316 176.600 0.198 0.000 0.998 184 E CA 1.788 58.366 56.400 0.297 0.000 0.830 184 E CB -0.584 29.333 29.700 0.362 0.000 0.751 184 E HN 0.772 nan 8.360 nan 0.000 0.491 185 N N 0.501 119.343 118.700 0.237 0.000 2.463 185 N HA -0.071 4.664 4.740 -0.008 0.000 0.181 185 N C -0.182 175.472 175.510 0.240 0.000 1.078 185 N CA 0.367 53.540 53.050 0.205 0.000 0.902 185 N CB -0.389 38.198 38.487 0.166 0.000 0.970 185 N HN 0.189 nan 8.380 nan 0.000 0.451 186 H N -0.074 119.013 119.070 0.028 0.000 2.615 186 H HA 0.599 5.151 4.556 -0.008 0.000 0.363 186 H C 0.776 176.094 175.328 -0.017 0.000 1.148 186 H CA -0.440 55.611 56.048 0.004 0.000 1.401 186 H CB 0.577 30.341 29.762 0.003 0.000 1.461 186 H HN 0.239 nan 8.280 nan 0.000 0.588 187 G N 0.670 109.531 108.800 0.101 0.000 2.371 187 G HA2 0.483 4.439 3.960 -0.008 0.000 0.326 187 G HA3 0.483 4.439 3.960 -0.008 0.000 0.326 187 G C -1.230 173.684 174.900 0.022 0.000 1.127 187 G CA -0.461 44.669 45.100 0.051 0.000 0.885 187 G HN 0.503 nan 8.290 nan 0.000 0.477 188 L N 1.427 122.652 121.223 0.003 0.000 2.401 188 L HA 0.809 5.144 4.340 -0.008 0.000 0.266 188 L C -0.410 176.455 176.870 -0.008 0.000 0.991 188 L CA -0.974 53.805 54.840 -0.101 0.000 0.818 188 L CB 2.178 43.970 42.059 -0.446 0.000 1.321 188 L HN 0.550 nan 8.230 nan 0.000 0.413 189 R N 4.331 124.795 120.500 -0.061 0.000 2.628 189 R HA 0.799 5.134 4.340 -0.008 0.000 0.288 189 R C -2.245 174.008 176.300 -0.079 0.000 0.980 189 R CA -0.786 55.306 56.100 -0.013 0.000 0.891 189 R CB 1.830 32.108 30.300 -0.037 0.000 1.188 189 R HN 0.755 nan 8.270 nan 0.000 0.450 190 L N 2.863 124.067 121.223 -0.031 0.000 2.526 190 L HA 0.517 4.853 4.340 -0.008 0.000 0.263 190 L C -1.024 175.829 176.870 -0.028 0.000 0.943 190 L CA -0.051 54.741 54.840 -0.080 0.000 0.859 190 L CB 2.148 44.105 42.059 -0.171 0.000 1.313 190 L HN 0.755 nan 8.230 nan 0.000 0.406 191 A N 4.264 127.059 122.820 -0.041 0.000 3.029 191 A HA 0.748 5.063 4.320 -0.008 0.000 0.251 191 A C 0.253 177.854 177.584 0.030 0.000 1.749 191 A CA 0.482 52.511 52.037 -0.014 0.000 1.386 191 A CB -1.119 17.858 19.000 -0.038 0.000 1.043 191 A HN 1.082 nan 8.150 nan 0.000 0.638 192 A N -0.608 122.252 122.820 0.066 0.000 2.422 192 A HA 0.654 4.969 4.320 -0.008 0.000 0.302 192 A C 0.452 178.121 177.584 0.142 0.000 1.041 192 A CA -0.276 51.841 52.037 0.134 0.000 0.708 192 A CB 1.078 20.226 19.000 0.247 0.000 1.257 192 A HN 0.383 nan 8.150 nan 0.000 0.414 193 S N 0.636 116.410 115.700 0.122 0.000 2.578 193 S HA 0.282 4.747 4.470 -0.008 0.000 0.231 193 S C 0.468 175.137 174.600 0.115 0.000 0.994 193 S CA 0.030 58.286 58.200 0.094 0.000 0.956 193 S CB 0.098 63.330 63.200 0.055 0.000 0.870 193 S HN 0.686 nan 8.310 nan 0.000 0.494 194 R N 0.484 121.085 120.500 0.170 0.000 2.774 194 R HA 0.696 5.031 4.340 -0.008 0.000 0.272 194 R C -1.281 175.170 176.300 0.252 0.000 1.000 194 R CA -0.780 55.430 56.100 0.183 0.000 0.906 194 R CB 1.868 32.245 30.300 0.130 0.000 1.227 194 R HN 0.320 nan 8.270 nan 0.000 0.468 195 F N -1.592 118.300 119.950 -0.098 0.000 2.685 195 F HA 0.760 5.282 4.527 -0.007 0.000 0.315 195 F C -1.524 174.174 175.800 -0.170 0.000 1.126 195 F CA -1.349 56.487 58.000 -0.273 0.000 0.950 195 F CB 1.440 40.016 39.000 -0.707 0.000 1.360 195 F HN 0.135 nan 8.300 nan 0.000 0.469 196 V N 3.558 123.129 119.914 -0.571 0.000 2.313 196 V HA 0.383 4.499 4.120 -0.008 0.000 0.278 196 V C -2.182 173.475 176.094 -0.728 0.000 1.017 196 V CA -1.801 60.182 62.300 -0.527 0.000 0.823 196 V CB 0.976 32.651 31.823 -0.247 0.000 1.010 196 V HN 0.538 nan 8.190 nan 0.000 0.443 197 P HA 0.307 nan 4.420 nan 0.000 0.274 197 P C -0.682 176.490 177.300 -0.213 0.000 1.231 197 P CA -0.265 62.514 63.100 -0.534 0.000 0.790 197 P CB 1.160 32.630 31.700 -0.382 0.000 0.951 198 L N 2.099 123.269 121.223 -0.088 0.000 2.343 198 L HA 0.311 4.647 4.340 -0.008 0.000 0.275 198 L C 2.034 178.877 176.870 -0.044 0.000 1.056 198 L CA -0.646 54.141 54.840 -0.090 0.000 0.804 198 L CB 0.958 42.945 42.059 -0.121 0.000 1.203 198 L HN 0.449 nan 8.230 nan 0.000 0.440 199 K N 0.815 121.187 120.400 -0.046 0.000 2.057 199 K HA -0.104 4.211 4.320 -0.008 0.000 0.206 199 K C -0.172 176.425 176.600 -0.006 0.000 1.050 199 K CA 1.723 57.995 56.287 -0.024 0.000 0.935 199 K CB 0.264 32.748 32.500 -0.026 0.000 0.715 199 K HN 0.944 nan 8.250 nan 0.000 0.439 200 D N -3.229 117.168 120.400 -0.005 0.000 3.213 200 D HA -0.061 4.574 4.640 -0.008 0.000 0.357 200 D C 0.057 176.362 176.300 0.008 0.000 1.446 200 D CA -0.517 53.489 54.000 0.010 0.000 0.893 200 D CB -0.090 40.715 40.800 0.009 0.000 1.466 200 D HN -0.184 nan 8.370 nan 0.000 0.541 201 Q N -0.425 119.386 119.800 0.018 0.000 2.508 201 Q HA 0.038 4.373 4.340 -0.008 0.000 0.214 201 Q C 1.538 177.545 176.000 0.010 0.000 0.979 201 Q CA 1.981 57.798 55.803 0.022 0.000 0.911 201 Q CB -1.373 27.385 28.738 0.033 0.000 0.969 201 Q HN 0.684 nan 8.270 nan 0.000 0.504 202 T N -2.668 111.886 114.554 -0.000 0.000 3.067 202 T HA 0.040 4.385 4.350 -0.008 0.000 0.261 202 T C 0.361 175.047 174.700 -0.025 0.000 1.110 202 T CA 0.477 62.573 62.100 -0.006 0.000 1.113 202 T CB -0.178 68.686 68.868 -0.007 0.000 0.917 202 T HN 0.481 nan 8.240 nan 0.000 0.499 203 E N 0.560 120.737 120.200 -0.037 0.000 3.413 203 E HA -0.168 4.177 4.350 -0.008 0.000 0.300 203 E C 0.217 176.768 176.600 -0.082 0.000 0.891 203 E CA 0.573 56.929 56.400 -0.073 0.000 1.050 203 E CB -2.306 27.339 29.700 -0.090 0.000 1.534 203 E HN 0.903 nan 8.360 nan 0.000 0.436 204 I N -1.825 118.709 120.570 -0.059 0.000 2.764 204 I HA 0.354 4.519 4.170 -0.008 0.000 0.294 204 I C 1.211 177.285 176.117 -0.070 0.000 1.045 204 I CA -1.201 60.064 61.300 -0.058 0.000 1.340 204 I CB 0.609 38.585 38.000 -0.039 0.000 1.436 204 I HN -0.114 nan 8.210 nan 0.000 0.567 205 V N 2.141 122.011 119.914 -0.073 0.000 2.843 205 V HA 0.214 4.329 4.120 -0.008 0.000 0.305 205 V C 1.427 177.479 176.094 -0.070 0.000 1.065 205 V CA -0.283 61.966 62.300 -0.086 0.000 1.116 205 V CB 0.924 32.693 31.823 -0.091 0.000 0.968 205 V HN 1.008 nan 8.190 nan 0.000 0.487 206 R N 2.347 122.799 120.500 -0.081 0.000 2.148 206 R HA 0.201 4.536 4.340 -0.008 0.000 0.223 206 R C 1.587 177.856 176.300 -0.052 0.000 1.088 206 R CA 1.570 57.634 56.100 -0.061 0.000 0.985 206 R CB -0.168 30.093 30.300 -0.066 0.000 0.880 206 R HN 1.387 nan 8.270 nan 0.000 0.451 207 G N 0.034 108.797 108.800 -0.061 0.000 2.480 207 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.193 207 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.193 207 G C -0.554 174.318 174.900 -0.046 0.000 1.004 207 G CA 0.073 45.146 45.100 -0.045 0.000 0.696 207 G HN 0.539 nan 8.290 nan 0.000 0.478 208 D N 0.100 120.464 120.400 -0.061 0.000 2.497 208 D HA 0.688 5.323 4.640 -0.008 0.000 0.243 208 D C -0.327 175.926 176.300 -0.079 0.000 1.039 208 D CA -0.934 53.034 54.000 -0.054 0.000 1.052 208 D CB 1.705 42.483 40.800 -0.036 0.000 1.344 208 D HN 0.258 nan 8.370 nan 0.000 0.553 209 I N 0.236 120.777 120.570 -0.048 0.000 2.406 209 I HA 0.292 4.457 4.170 -0.008 0.000 0.290 209 I C -0.665 175.456 176.117 0.007 0.000 0.999 209 I CA -1.092 60.184 61.300 -0.039 0.000 1.124 209 I CB 2.170 40.162 38.000 -0.013 0.000 1.289 209 I HN 0.075 nan 8.210 nan 0.000 0.441 210 V N 4.773 124.718 119.914 0.051 0.000 2.495 210 V HA 0.258 4.373 4.120 -0.008 0.000 0.298 210 V C -0.145 176.072 176.094 0.205 0.000 1.031 210 V CA -0.707 61.687 62.300 0.157 0.000 0.871 210 V CB 1.948 33.930 31.823 0.265 0.000 0.988 210 V HN 0.671 nan 8.190 nan 0.000 0.432 211 D N 3.810 124.282 120.400 0.119 0.000 2.348 211 D HA 0.213 4.848 4.640 -0.008 0.000 0.253 211 D C 0.766 177.096 176.300 0.050 0.000 1.161 211 D CA -0.186 53.863 54.000 0.083 0.000 0.876 211 D CB 1.559 42.387 40.800 0.047 0.000 1.160 211 D HN 0.625 nan 8.370 nan 0.000 0.459 212 I N 0.164 120.741 120.570 0.012 0.000 4.018 212 I HA 0.208 4.373 4.170 -0.008 0.000 0.337 212 I C 0.467 176.542 176.117 -0.070 0.000 1.327 212 I CA -0.645 60.603 61.300 -0.087 0.000 1.100 212 I CB 0.053 37.941 38.000 -0.186 0.000 1.025 212 I HN -0.045 nan 8.210 nan 0.000 0.396 213 K N 3.611 123.993 120.400 -0.030 0.000 2.530 213 K HA 0.002 4.317 4.320 -0.008 0.000 0.280 213 K C 0.006 176.571 176.600 -0.059 0.000 1.004 213 K CA 0.553 56.817 56.287 -0.039 0.000 1.071 213 K CB -0.150 32.339 32.500 -0.018 0.000 0.876 213 K HN 0.376 nan 8.250 nan 0.000 0.487 214 N N 0.866 119.519 118.700 -0.079 0.000 2.727 214 N HA -0.183 4.552 4.740 -0.008 0.000 0.251 214 N C -0.446 175.006 175.510 -0.096 0.000 1.040 214 N CA 1.439 54.437 53.050 -0.086 0.000 0.712 214 N CB -1.504 36.946 38.487 -0.062 0.000 0.912 214 N HN 0.869 nan 8.380 nan 0.000 0.545 215 T N -4.467 110.008 114.554 -0.133 0.000 2.804 215 T HA 0.375 4.720 4.350 -0.008 0.000 0.290 215 T C 0.504 175.086 174.700 -0.197 0.000 1.099 215 T CA -0.672 61.344 62.100 -0.141 0.000 1.011 215 T CB 1.768 70.548 68.868 -0.147 0.000 1.291 215 T HN -0.177 nan 8.240 nan 0.000 0.523 216 D N 0.139 120.430 120.400 -0.183 0.000 2.350 216 D HA 0.051 4.686 4.640 -0.008 0.000 0.216 216 D C 1.417 177.514 176.300 -0.338 0.000 0.968 216 D CA 0.738 54.603 54.000 -0.226 0.000 0.894 216 D CB -0.069 40.652 40.800 -0.131 0.000 0.909 216 D HN 0.445 nan 8.370 nan 0.000 0.520 217 L N 0.376 121.432 121.223 -0.279 0.000 2.685 217 L HA 0.129 4.464 4.340 -0.008 0.000 0.233 217 L C 0.474 177.216 176.870 -0.213 0.000 1.173 217 L CA -0.263 54.472 54.840 -0.174 0.000 0.961 217 L CB 0.238 42.226 42.059 -0.117 0.000 1.217 217 L HN -0.239 nan 8.230 nan 0.000 0.478 218 D N 0.071 120.238 120.400 -0.389 0.000 2.339 218 D HA 0.098 4.733 4.640 -0.008 0.000 0.241 218 D C 0.052 176.078 176.300 -0.456 0.000 1.183 218 D CA -0.075 53.764 54.000 -0.269 0.000 0.859 218 D CB 0.644 41.326 40.800 -0.196 0.000 1.067 218 D HN 0.020 nan 8.370 nan 0.000 0.484 219 F N 2.250 122.130 119.950 -0.117 0.000 2.698 219 F HA 0.295 4.817 4.527 -0.008 0.000 0.304 219 F C 2.047 177.782 175.800 -0.108 0.000 1.108 219 F CA -0.492 57.427 58.000 -0.134 0.000 1.263 219 F CB 0.385 39.268 39.000 -0.196 0.000 1.013 219 F HN 0.239 nan 8.300 nan 0.000 0.532 220 R N 0.130 120.645 120.500 0.026 0.000 2.159 220 R HA -0.125 4.210 4.340 -0.008 0.000 0.237 220 R C 0.816 177.112 176.300 -0.008 0.000 1.131 220 R CA 1.047 57.150 56.100 0.006 0.000 0.982 220 R CB 0.005 30.300 30.300 -0.009 0.000 0.868 220 R HN 0.317 nan 8.270 nan 0.000 0.453 221 Q N 0.746 120.534 119.800 -0.020 0.000 2.330 221 Q HA 0.101 4.436 4.340 -0.008 0.000 0.269 221 Q C -1.098 174.900 176.000 -0.002 0.000 1.022 221 Q CA -0.377 55.411 55.803 -0.025 0.000 0.796 221 Q CB 1.888 30.598 28.738 -0.047 0.000 1.271 221 Q HN 0.084 nan 8.270 nan 0.000 0.450 222 E N 3.178 123.383 120.200 0.008 0.000 2.604 222 E HA -0.131 4.215 4.350 -0.008 0.000 0.267 222 E C -0.889 175.734 176.600 0.039 0.000 0.970 222 E CA 1.011 57.434 56.400 0.037 0.000 0.956 222 E CB 0.519 30.223 29.700 0.007 0.000 0.939 222 E HN 0.497 nan 8.360 nan 0.000 0.465 223 K N 2.951 123.417 120.400 0.109 0.000 2.575 223 K HA 0.204 4.519 4.320 -0.008 0.000 0.279 223 K C -1.266 175.423 176.600 0.149 0.000 0.969 223 K CA -0.893 55.439 56.287 0.076 0.000 0.868 223 K CB 1.175 33.631 32.500 -0.073 0.000 1.457 223 K HN 0.466 nan 8.250 nan 0.000 0.426 224 Q N 1.657 121.504 119.800 0.079 0.000 2.299 224 Q HA 0.207 4.542 4.340 -0.008 0.000 0.246 224 Q C 0.811 176.852 176.000 0.068 0.000 0.935 224 Q CA -0.288 55.558 55.803 0.072 0.000 0.887 224 Q CB 1.173 29.939 28.738 0.046 0.000 1.223 224 Q HN 0.708 nan 8.270 nan 0.000 0.439 225 L N 1.539 122.753 121.223 -0.016 0.000 2.042 225 L HA -0.271 4.064 4.340 -0.008 0.000 0.210 225 L C 2.409 179.086 176.870 -0.322 0.000 1.076 225 L CA 1.601 56.280 54.840 -0.268 0.000 0.749 225 L CB -0.520 41.264 42.059 -0.458 0.000 0.893 225 L HN 0.793 nan 8.230 nan 0.000 0.432 226 S N -0.473 115.213 115.700 -0.023 0.000 2.407 226 S HA -0.287 4.178 4.470 -0.008 0.000 0.235 226 S C 1.620 176.260 174.600 0.067 0.000 1.036 226 S CA 1.851 60.127 58.200 0.128 0.000 1.013 226 S CB -0.950 62.330 63.200 0.134 0.000 0.820 226 S HN 0.520 nan 8.310 nan 0.000 0.476 227 N N 2.198 120.896 118.700 -0.004 0.000 2.025 227 N HA -0.128 4.607 4.740 -0.008 0.000 0.194 227 N C 2.142 177.634 175.510 -0.029 0.000 1.044 227 N CA 1.412 54.447 53.050 -0.025 0.000 0.851 227 N CB -0.483 37.953 38.487 -0.086 0.000 1.036 227 N HN 0.606 nan 8.380 nan 0.000 0.422 228 A N 1.076 123.849 122.820 -0.079 0.000 1.902 228 A HA -0.090 4.225 4.320 -0.008 0.000 0.217 228 A C 1.913 179.539 177.584 0.069 0.000 1.181 228 A CA 1.085 53.093 52.037 -0.049 0.000 0.623 228 A CB -1.017 17.977 19.000 -0.010 0.000 0.818 228 A HN 0.309 nan 8.150 nan 0.000 0.443 229 F N 0.039 120.021 119.950 0.053 0.000 2.269 229 F HA -0.146 4.376 4.527 -0.008 0.000 0.301 229 F C 1.643 177.505 175.800 0.103 0.000 1.082 229 F CA 0.599 58.642 58.000 0.072 0.000 1.360 229 F CB 0.006 39.048 39.000 0.069 0.000 1.041 229 F HN 0.261 nan 8.300 nan 0.000 0.512 230 N N -0.176 118.675 118.700 0.252 0.000 2.230 230 N HA -0.001 4.735 4.740 -0.008 0.000 0.202 230 N C 0.473 176.051 175.510 0.113 0.000 1.119 230 N CA 0.111 53.262 53.050 0.168 0.000 0.851 230 N CB 0.359 38.920 38.487 0.123 0.000 0.990 230 N HN 0.005 nan 8.380 nan 0.000 0.497 231 S N 1.515 117.280 115.700 0.109 0.000 2.593 231 S HA 0.075 4.540 4.470 -0.008 0.000 0.269 231 S C 0.988 175.634 174.600 0.076 0.000 1.334 231 S CA -0.321 57.918 58.200 0.065 0.000 1.015 231 S CB 0.573 63.796 63.200 0.039 0.000 0.912 231 S HN 0.391 nan 8.310 nan 0.000 0.541 232 N N 2.297 121.027 118.700 0.050 0.000 2.214 232 N HA 0.169 4.904 4.740 -0.008 0.000 0.214 232 N C -0.134 175.406 175.510 0.050 0.000 1.132 232 N CA -0.172 52.910 53.050 0.052 0.000 0.856 232 N CB -0.343 38.168 38.487 0.039 0.000 1.020 232 N HN 0.530 nan 8.380 nan 0.000 0.509 233 M N 1.037 120.665 119.600 0.047 0.000 2.251 233 M HA -0.023 4.452 4.480 -0.008 0.000 0.343 233 M C 1.436 177.783 176.300 0.078 0.000 1.245 233 M CA 0.137 55.465 55.300 0.047 0.000 1.061 233 M CB 0.614 33.228 32.600 0.023 0.000 1.723 233 M HN 0.320 nan 8.290 nan 0.000 0.449 234 E N 1.898 122.146 120.200 0.080 0.000 2.118 234 E HA -0.257 4.089 4.350 -0.008 0.000 0.195 234 E C 1.343 178.021 176.600 0.130 0.000 0.992 234 E CA 1.393 57.849 56.400 0.093 0.000 0.804 234 E CB -0.095 29.653 29.700 0.079 0.000 0.741 234 E HN 0.627 nan 8.360 nan 0.000 0.458 235 Q N 0.465 120.361 119.800 0.161 0.000 2.124 235 Q HA -0.071 4.264 4.340 -0.008 0.000 0.202 235 Q C 2.469 178.627 176.000 0.264 0.000 0.977 235 Q CA 1.427 57.376 55.803 0.243 0.000 0.850 235 Q CB -0.164 28.761 28.738 0.312 0.000 0.901 235 Q HN 0.354 nan 8.270 nan 0.000 0.429 236 V N 1.005 121.031 119.914 0.188 0.000 2.379 236 V HA -0.232 3.883 4.120 -0.008 0.000 0.245 236 V C 2.226 178.449 176.094 0.215 0.000 1.044 236 V CA 1.584 64.013 62.300 0.215 0.000 1.036 236 V CB -0.408 31.518 31.823 0.172 0.000 0.664 236 V HN 0.375 nan 8.190 nan 0.000 0.453 237 Q N -0.721 119.178 119.800 0.165 0.000 2.230 237 Q HA -0.150 4.185 4.340 -0.008 0.000 0.202 237 Q C 2.207 178.289 176.000 0.136 0.000 0.963 237 Q CA 1.202 57.088 55.803 0.139 0.000 0.866 237 Q CB -0.201 28.598 28.738 0.102 0.000 0.931 237 Q HN 0.548 nan 8.270 nan 0.000 0.452 238 L N 0.439 121.753 121.223 0.150 0.000 2.046 238 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 238 L C 1.989 178.941 176.870 0.136 0.000 1.077 238 L CA 1.622 56.541 54.840 0.132 0.000 0.747 238 L CB -0.227 41.914 42.059 0.137 0.000 0.896 238 L HN 0.171 nan 8.230 nan 0.000 0.432 239 V N -4.708 115.317 119.914 0.185 0.000 3.644 239 V HA 0.238 4.353 4.120 -0.008 0.000 0.267 239 V C 0.891 177.115 176.094 0.217 0.000 1.277 239 V CA 0.288 62.701 62.300 0.188 0.000 1.096 239 V CB -0.679 31.264 31.823 0.199 0.000 0.828 239 V HN 0.536 nan 8.190 nan 0.000 0.446 240 K N 0.693 121.230 120.400 0.230 0.000 3.200 240 K HA -0.052 4.263 4.320 -0.008 0.000 0.272 240 K C 0.472 177.303 176.600 0.384 0.000 1.150 240 K CA 0.336 56.783 56.287 0.268 0.000 0.801 240 K CB -2.024 30.603 32.500 0.211 0.000 1.269 240 K HN 1.248 nan 8.250 nan 0.000 0.500 241 G N -0.273 108.740 108.800 0.354 0.000 2.384 241 G HA2 0.248 4.203 3.960 -0.008 0.000 0.150 241 G HA3 0.248 4.203 3.960 -0.008 0.000 0.150 241 G C -1.504 173.617 174.900 0.368 0.000 1.269 241 G CA -0.607 44.706 45.100 0.357 0.000 1.094 241 G HN 0.090 nan 8.290 nan 0.000 0.467 242 I N 0.936 121.701 120.570 0.325 0.000 2.509 242 I HA 0.628 4.793 4.170 -0.008 0.000 0.293 242 I C -1.277 175.094 176.117 0.422 0.000 1.020 242 I CA -0.460 61.096 61.300 0.427 0.000 1.088 242 I CB 2.377 40.569 38.000 0.320 0.000 1.267 242 I HN 0.415 nan 8.210 nan 0.000 0.430 243 D N 4.212 124.918 120.400 0.510 0.000 3.449 243 D HA 0.280 4.915 4.640 -0.008 0.000 0.262 243 D C -1.165 175.034 176.300 -0.169 0.000 1.343 243 D CA -0.356 53.781 54.000 0.228 0.000 0.787 243 D CB 0.233 41.150 40.800 0.194 0.000 1.412 243 D HN 0.555 nan 8.370 nan 0.000 0.652 244 H N -0.860 118.316 119.070 0.177 0.000 3.016 244 H HA 0.537 5.088 4.556 -0.008 0.000 0.362 244 H C -2.521 172.840 175.328 0.054 0.000 1.233 244 H CA -1.510 54.569 56.048 0.050 0.000 1.124 244 H CB 1.978 31.748 29.762 0.014 0.000 1.850 244 H HN -0.077 nan 8.280 nan 0.000 0.549 245 P HA 0.177 nan 4.420 nan 0.000 0.287 245 P C -1.034 176.254 177.300 -0.021 0.000 1.281 245 P CA -0.085 63.052 63.100 0.062 0.000 0.781 245 P CB 0.288 31.981 31.700 -0.011 0.000 0.903 246 F N 2.372 122.419 119.950 0.162 0.000 2.443 246 F HA 0.379 4.901 4.527 -0.008 0.000 0.335 246 F C 0.509 176.380 175.800 0.118 0.000 1.104 246 F CA -0.725 57.382 58.000 0.179 0.000 1.013 246 F CB 1.144 40.234 39.000 0.150 0.000 1.136 246 F HN -0.001 nan 8.300 nan 0.000 0.470 247 L N 5.062 126.431 121.223 0.242 0.000 2.260 247 L HA 0.341 4.676 4.340 -0.008 0.000 0.289 247 L C -0.299 176.659 176.870 0.147 0.000 1.057 247 L CA -0.599 54.334 54.840 0.155 0.000 0.811 247 L CB 0.415 42.534 42.059 0.101 0.000 1.184 247 L HN 0.442 nan 8.230 nan 0.000 0.429 248 L N 3.353 124.644 121.223 0.113 0.000 2.525 248 L HA -0.025 4.310 4.340 -0.008 0.000 0.278 248 L C 1.061 177.967 176.870 0.061 0.000 1.218 248 L CA -0.144 54.743 54.840 0.079 0.000 0.878 248 L CB 0.418 42.507 42.059 0.050 0.000 1.127 248 L HN 0.629 nan 8.230 nan 0.000 0.492 249 D N 1.220 121.650 120.400 0.050 0.000 2.183 249 D HA -0.055 4.581 4.640 -0.008 0.000 0.203 249 D C 0.431 176.747 176.300 0.026 0.000 0.969 249 D CA 1.374 55.397 54.000 0.038 0.000 0.842 249 D CB 0.259 41.079 40.800 0.032 0.000 0.957 249 D HN 0.559 nan 8.370 nan 0.000 0.484 250 Q N 0.223 120.036 119.800 0.020 0.000 2.292 250 Q HA 0.434 4.769 4.340 -0.008 0.000 0.270 250 Q C -0.773 175.237 176.000 0.017 0.000 1.024 250 Q CA -0.343 55.470 55.803 0.016 0.000 0.768 250 Q CB 2.737 31.482 28.738 0.012 0.000 1.250 250 Q HN 0.011 nan 8.270 nan 0.000 0.447 251 L N 1.532 122.766 121.223 0.018 0.000 2.375 251 L HA 0.885 5.220 4.340 -0.008 0.000 0.271 251 L C 0.505 177.387 176.870 0.020 0.000 1.107 251 L CA -0.524 54.327 54.840 0.019 0.000 0.806 251 L CB 1.117 43.186 42.059 0.017 0.000 1.146 251 L HN 0.837 nan 8.230 nan 0.000 0.447 252 G N 1.430 110.245 108.800 0.025 0.000 2.306 252 G HA2 0.033 3.988 3.960 -0.008 0.000 0.340 252 G HA3 0.033 3.988 3.960 -0.008 0.000 0.340 252 G C -0.563 174.371 174.900 0.056 0.000 1.630 252 G CA -0.852 44.267 45.100 0.032 0.000 0.937 252 G HN 0.406 nan 8.290 nan 0.000 0.693 253 L N 1.026 122.282 121.223 0.055 0.000 2.465 253 L HA 0.146 4.481 4.340 -0.008 0.000 0.224 253 L C 2.369 179.318 176.870 0.131 0.000 1.145 253 L CA 2.390 57.281 54.840 0.085 0.000 0.834 253 L CB -0.196 41.879 42.059 0.028 0.000 0.944 253 L HN 0.741 nan 8.230 nan 0.000 0.451 254 D N -1.151 119.311 120.400 0.102 0.000 2.289 254 D HA -0.123 4.512 4.640 -0.008 0.000 0.207 254 D C 1.031 177.475 176.300 0.239 0.000 0.966 254 D CA 0.215 54.278 54.000 0.106 0.000 0.868 254 D CB -0.138 40.689 40.800 0.045 0.000 0.943 254 D HN 0.228 nan 8.370 nan 0.000 0.514 255 K N 1.263 121.791 120.400 0.212 0.000 2.249 255 K HA 0.043 4.358 4.320 -0.008 0.000 0.280 255 K C -0.093 176.530 176.600 0.037 0.000 1.033 255 K CA -0.505 55.866 56.287 0.140 0.000 0.946 255 K CB 1.013 33.540 32.500 0.046 0.000 1.005 255 K HN -0.049 nan 8.250 nan 0.000 0.469 256 E N 4.201 124.317 120.200 -0.140 0.000 2.217 256 E HA -0.040 4.305 4.350 -0.008 0.000 0.279 256 E C 0.078 176.418 176.600 -0.433 0.000 1.068 256 E CA -0.243 55.735 56.400 -0.704 0.000 0.882 256 E CB 0.864 30.245 29.700 -0.531 0.000 1.039 256 E HN 0.588 nan 8.360 nan 0.000 0.418 257 Q N 2.416 121.931 119.800 -0.477 0.000 2.302 257 Q HA 0.176 4.511 4.340 -0.008 0.000 0.202 257 Q C 0.045 175.896 176.000 -0.250 0.000 0.936 257 Q CA 0.695 56.339 55.803 -0.265 0.000 0.886 257 Q CB 0.926 29.552 28.738 -0.186 0.000 0.986 257 Q HN 0.552 nan 8.270 nan 0.000 0.487 258 A N 0.471 123.078 122.820 -0.355 0.000 2.612 258 A HA 0.719 5.034 4.320 -0.008 0.000 0.293 258 A C -1.321 176.029 177.584 -0.390 0.000 1.075 258 A CA -0.679 51.160 52.037 -0.329 0.000 0.680 258 A CB 1.908 20.687 19.000 -0.367 0.000 1.279 258 A HN 0.066 nan 8.150 nan 0.000 0.411 259 R N 0.942 121.258 120.500 -0.307 0.000 2.522 259 R HA 0.575 4.910 4.340 -0.008 0.000 0.283 259 R C -2.425 173.755 176.300 -0.200 0.000 1.074 259 R CA -0.630 55.313 56.100 -0.263 0.000 0.925 259 R CB 1.522 31.712 30.300 -0.182 0.000 1.205 259 R HN 0.752 nan 8.270 nan 0.000 0.436 260 L N 3.250 124.351 121.223 -0.203 0.000 2.305 260 L HA 0.560 4.895 4.340 -0.008 0.000 0.284 260 L C -1.234 175.597 176.870 -0.064 0.000 1.013 260 L CA 0.189 54.984 54.840 -0.075 0.000 0.819 260 L CB 2.129 44.167 42.059 -0.034 0.000 1.227 260 L HN 0.634 nan 8.230 nan 0.000 0.417 261 T N 5.508 120.041 114.554 -0.035 0.000 2.893 261 T HA 0.676 5.022 4.350 -0.008 0.000 0.293 261 T C -1.491 173.130 174.700 -0.132 0.000 1.027 261 T CA -0.375 61.681 62.100 -0.073 0.000 0.988 261 T CB 1.693 70.526 68.868 -0.060 0.000 1.043 261 T HN 0.474 nan 8.240 nan 0.000 0.461 262 L N 3.727 124.834 121.223 -0.193 0.000 2.555 262 L HA 0.425 4.760 4.340 -0.008 0.000 0.264 262 L C -0.275 176.502 176.870 -0.154 0.000 0.972 262 L CA 0.147 54.829 54.840 -0.264 0.000 0.876 262 L CB 0.355 42.094 42.059 -0.533 0.000 1.216 262 L HN 0.731 nan 8.230 nan 0.000 0.415 263 D N 1.895 122.234 120.400 -0.102 0.000 3.955 263 D HA -0.307 4.328 4.640 -0.008 0.000 0.142 263 D C 0.336 176.602 176.300 -0.057 0.000 0.877 263 D CA 1.706 55.665 54.000 -0.068 0.000 1.100 263 D CB -0.277 40.486 40.800 -0.061 0.000 0.533 263 D HN 0.657 nan 8.370 nan 0.000 0.546 264 D N 0.464 120.834 120.400 -0.050 0.000 2.277 264 D HA 0.059 4.694 4.640 -0.008 0.000 0.208 264 D C 0.155 176.436 176.300 -0.032 0.000 0.962 264 D CA 1.106 55.085 54.000 -0.036 0.000 0.865 264 D CB 0.123 40.905 40.800 -0.030 0.000 0.939 264 D HN 0.148 nan 8.370 nan 0.000 0.510 265 T N -0.158 114.365 114.554 -0.053 0.000 2.767 265 T HA 0.493 4.838 4.350 -0.008 0.000 0.288 265 T C -0.070 174.595 174.700 -0.059 0.000 0.963 265 T CA -0.654 61.413 62.100 -0.055 0.000 1.019 265 T CB 1.453 70.270 68.868 -0.085 0.000 0.923 265 T HN -0.010 nan 8.240 nan 0.000 0.468 266 S N 3.233 118.924 115.700 -0.015 0.000 2.549 266 S HA 0.763 5.228 4.470 -0.008 0.000 0.280 266 S C -1.127 173.486 174.600 0.022 0.000 1.109 266 S CA -0.977 57.217 58.200 -0.011 0.000 0.905 266 S CB 1.261 64.458 63.200 -0.005 0.000 1.081 266 S HN 0.507 nan 8.310 nan 0.000 0.477 267 I N 2.713 123.245 120.570 -0.063 0.000 2.418 267 I HA 0.391 4.556 4.170 -0.008 0.000 0.287 267 I C -0.254 175.804 176.117 -0.098 0.000 1.008 267 I CA -0.417 60.831 61.300 -0.087 0.000 1.104 267 I CB 1.720 39.507 38.000 -0.354 0.000 1.264 267 I HN 0.695 nan 8.210 nan 0.000 0.438 268 S N 5.088 120.825 115.700 0.062 0.000 2.525 268 S HA 0.682 5.148 4.470 -0.008 0.000 0.290 268 S C -0.190 174.333 174.600 -0.128 0.000 1.152 268 S CA -0.612 57.552 58.200 -0.060 0.000 1.072 268 S CB 2.502 65.764 63.200 0.102 0.000 1.027 268 S HN 0.331 nan 8.310 nan 0.000 0.500 269 V N 3.412 123.061 119.914 -0.443 0.000 2.487 269 V HA 0.585 4.700 4.120 -0.008 0.000 0.298 269 V C -1.298 174.423 176.094 -0.622 0.000 1.028 269 V CA -0.585 61.453 62.300 -0.437 0.000 0.860 269 V CB 0.873 32.406 31.823 -0.482 0.000 0.991 269 V HN 0.773 nan 8.190 nan 0.000 0.427 270 F N 2.095 121.904 119.950 -0.235 0.000 2.540 270 F HA 0.822 5.344 4.527 -0.008 0.000 0.317 270 F C 0.279 175.973 175.800 -0.177 0.000 1.104 270 F CA -0.482 57.422 58.000 -0.159 0.000 0.913 270 F CB 2.423 41.361 39.000 -0.104 0.000 1.170 270 F HN 0.486 nan 8.300 nan 0.000 0.450 271 T N -0.079 114.510 114.554 0.058 0.000 2.769 271 T HA 0.278 4.623 4.350 -0.008 0.000 0.306 271 T C -0.841 173.876 174.700 0.029 0.000 1.400 271 T CA -0.626 61.483 62.100 0.014 0.000 1.007 271 T CB 1.345 70.194 68.868 -0.032 0.000 1.392 271 T HN 0.686 nan 8.240 nan 0.000 0.500 272 D N 0.840 121.252 120.400 0.019 0.000 2.363 272 D HA 0.151 4.786 4.640 -0.008 0.000 0.214 272 D C 0.310 176.611 176.300 0.001 0.000 1.093 272 D CA -0.100 53.907 54.000 0.012 0.000 0.837 272 D CB 0.312 41.117 40.800 0.008 0.000 0.948 272 D HN 0.283 nan 8.370 nan 0.000 0.507 273 Q N 0.890 120.691 119.800 0.002 0.000 2.260 273 Q HA 0.253 4.588 4.340 -0.008 0.000 0.238 273 Q C -1.690 174.319 176.000 0.015 0.000 0.948 273 Q CA -1.620 54.184 55.803 0.003 0.000 0.895 273 Q CB 1.273 30.011 28.738 -0.001 0.000 1.218 273 Q HN 0.056 nan 8.270 nan 0.000 0.470 274 P HA 0.004 nan 4.420 nan 0.000 0.251 274 P C -0.040 177.290 177.300 0.050 0.000 1.223 274 P CA 0.543 63.662 63.100 0.032 0.000 0.796 274 P CB 0.656 32.373 31.700 0.029 0.000 1.068 275 S N -0.649 115.083 115.700 0.054 0.000 2.607 275 S HA 0.666 5.131 4.470 -0.008 0.000 0.273 275 S C -1.294 173.366 174.600 0.100 0.000 1.148 275 S CA -0.834 57.417 58.200 0.086 0.000 0.833 275 S CB 1.378 64.626 63.200 0.079 0.000 1.130 275 S HN -0.123 nan 8.310 nan 0.000 0.470 276 I N 2.077 122.744 120.570 0.162 0.000 2.468 276 I HA 0.369 4.534 4.170 -0.008 0.000 0.285 276 I C -1.014 175.248 176.117 0.242 0.000 1.039 276 I CA -1.028 60.382 61.300 0.185 0.000 1.074 276 I CB 2.150 40.273 38.000 0.205 0.000 1.228 276 I HN 0.457 nan 8.210 nan 0.000 0.436 277 V N 7.399 127.409 119.914 0.159 0.000 2.432 277 V HA 0.343 4.458 4.120 -0.008 0.000 0.271 277 V C 0.198 176.368 176.094 0.127 0.000 1.046 277 V CA -0.081 62.307 62.300 0.147 0.000 0.945 277 V CB 1.323 33.164 31.823 0.030 0.000 0.992 277 V HN 0.458 nan 8.190 nan 0.000 0.471 278 I N 6.156 126.864 120.570 0.230 0.000 2.362 278 I HA 0.425 4.591 4.170 -0.008 0.000 0.289 278 I C -0.851 175.362 176.117 0.161 0.000 0.994 278 I CA -0.343 61.001 61.300 0.073 0.000 1.158 278 I CB 1.364 39.368 38.000 0.007 0.000 1.315 278 I HN 0.548 nan 8.210 nan 0.000 0.451 279 F N 5.625 125.495 119.950 -0.133 0.000 2.507 279 F HA 0.346 4.868 4.527 -0.007 0.000 0.328 279 F C 0.647 176.414 175.800 -0.055 0.000 1.136 279 F CA -0.857 57.101 58.000 -0.070 0.000 0.930 279 F CB 1.678 40.623 39.000 -0.092 0.000 1.166 279 F HN 0.425 nan 8.300 nan 0.000 0.436 280 T N 3.326 117.579 114.554 -0.502 0.000 3.327 280 T HA 0.473 4.818 4.350 -0.008 0.000 0.241 280 T C 0.771 175.024 174.700 -0.745 0.000 0.907 280 T CA 0.028 61.835 62.100 -0.488 0.000 0.931 280 T CB -0.624 68.126 68.868 -0.196 0.000 1.112 280 T HN 1.654 nan 8.240 nan 0.000 0.589 281 A N 1.661 123.703 122.820 -1.296 0.000 2.511 281 A HA -0.179 4.136 4.320 -0.008 0.000 0.297 281 A C 0.660 177.649 177.584 -0.991 0.000 1.476 281 A CA 0.299 51.654 52.037 -1.137 0.000 0.757 281 A CB -2.330 16.465 19.000 -0.341 0.000 1.072 281 A HN 0.714 nan 8.150 nan 0.000 0.413 282 N N 0.271 118.360 118.700 -1.019 0.000 3.210 282 N HA 0.261 4.996 4.740 -0.008 0.000 0.314 282 N C 0.122 175.571 175.510 -0.101 0.000 1.291 282 N CA 0.279 53.081 53.050 -0.415 0.000 1.202 282 N CB -0.581 37.883 38.487 -0.038 0.000 1.475 282 N HN 0.653 nan 8.380 nan 0.000 0.554 283 F N -0.245 119.836 119.950 0.217 0.000 2.692 283 F HA 0.209 4.731 4.527 -0.008 0.000 0.303 283 F C 1.996 177.893 175.800 0.162 0.000 1.114 283 F CA -0.260 57.865 58.000 0.208 0.000 1.361 283 F CB -0.053 39.034 39.000 0.145 0.000 1.063 283 F HN 0.272 nan 8.300 nan 0.000 0.550 284 G N 1.071 110.077 108.800 0.342 0.000 2.611 284 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.301 284 G HA3 -0.392 3.563 3.960 -0.008 0.000 0.301 284 G C 0.551 175.482 174.900 0.051 0.000 1.233 284 G CA 0.740 45.823 45.100 -0.028 0.000 0.993 284 G HN 0.275 nan 8.290 nan 0.000 0.553 285 D N 0.741 121.154 120.400 0.023 0.000 2.339 285 D HA 0.205 4.840 4.640 -0.008 0.000 0.217 285 D C 2.382 178.708 176.300 0.043 0.000 1.050 285 D CA 0.242 54.255 54.000 0.022 0.000 0.856 285 D CB 0.062 40.861 40.800 -0.002 0.000 0.922 285 D HN 0.364 nan 8.370 nan 0.000 0.518 286 L N 0.775 122.046 121.223 0.081 0.000 2.030 286 L HA -0.264 4.071 4.340 -0.008 0.000 0.222 286 L C 1.346 178.227 176.870 0.019 0.000 1.082 286 L CA 2.115 56.987 54.840 0.053 0.000 0.785 286 L CB -0.573 41.528 42.059 0.069 0.000 0.895 286 L HN 0.357 nan 8.230 nan 0.000 0.439 287 G N -0.288 108.536 108.800 0.039 0.000 2.198 287 G HA2 -0.264 3.692 3.960 -0.008 0.000 0.257 287 G HA3 -0.264 3.692 3.960 -0.008 0.000 0.257 287 G C 0.293 175.197 174.900 0.007 0.000 1.042 287 G CA 0.519 45.635 45.100 0.028 0.000 0.791 287 G HN 0.433 nan 8.290 nan 0.000 0.502 288 T N 0.433 114.980 114.554 -0.011 0.000 2.946 288 T HA 0.278 4.623 4.350 -0.008 0.000 0.312 288 T C 1.027 175.727 174.700 -0.000 0.000 1.066 288 T CA 0.292 62.361 62.100 -0.053 0.000 1.138 288 T CB 0.766 69.599 68.868 -0.058 0.000 1.014 288 T HN 0.350 nan 8.240 nan 0.000 0.544 289 L N 3.719 124.874 121.223 -0.113 0.000 2.265 289 L HA 0.357 4.693 4.340 -0.008 0.000 0.288 289 L C -0.778 175.999 176.870 -0.154 0.000 1.058 289 L CA -0.553 54.245 54.840 -0.069 0.000 0.809 289 L CB 0.349 42.349 42.059 -0.098 0.000 1.179 289 L HN 0.667 nan 8.230 nan 0.000 0.429 290 Y N 2.967 123.248 120.300 -0.031 0.000 2.388 290 Y HA 0.307 4.852 4.550 -0.008 0.000 0.328 290 Y C 0.161 175.962 175.900 -0.166 0.000 0.963 290 Y CA -0.731 57.260 58.100 -0.182 0.000 1.240 290 Y CB 0.524 38.812 38.460 -0.287 0.000 1.118 290 Y HN 0.511 nan 8.280 nan 0.000 0.484 291 H N 3.066 122.213 119.070 0.128 0.000 2.826 291 H HA -0.213 4.338 4.556 -0.008 0.000 0.306 291 H C 0.645 176.015 175.328 0.070 0.000 1.235 291 H CA 0.920 57.019 56.048 0.084 0.000 1.150 291 H CB -1.483 28.328 29.762 0.082 0.000 1.409 291 H HN 1.029 nan 8.280 nan 0.000 0.420 292 E N -2.170 118.092 120.200 0.103 0.000 4.071 292 E HA -0.217 4.128 4.350 -0.008 0.000 0.355 292 E C -0.077 176.568 176.600 0.075 0.000 0.653 292 E CA 1.347 57.788 56.400 0.067 0.000 1.298 292 E CB -0.509 29.233 29.700 0.070 0.000 1.712 292 E HN 0.559 nan 8.360 nan 0.000 0.416 293 K N 1.699 122.167 120.400 0.114 0.000 2.227 293 K HA 0.304 4.619 4.320 -0.008 0.000 0.280 293 K C -0.048 176.615 176.600 0.105 0.000 1.041 293 K CA -0.380 55.971 56.287 0.107 0.000 0.905 293 K CB 1.350 33.924 32.500 0.123 0.000 1.068 293 K HN -0.066 nan 8.250 nan 0.000 0.470 294 K N 2.987 123.430 120.400 0.072 0.000 2.383 294 K HA -0.054 4.261 4.320 -0.008 0.000 0.286 294 K C -0.190 176.460 176.600 0.083 0.000 1.051 294 K CA -0.024 56.302 56.287 0.065 0.000 0.974 294 K CB 0.583 33.106 32.500 0.038 0.000 0.968 294 K HN 0.439 nan 8.250 nan 0.000 0.475 295 Q N 3.457 123.326 119.800 0.116 0.000 2.332 295 Q HA 0.168 4.503 4.340 -0.008 0.000 0.263 295 Q C -0.524 175.519 176.000 0.071 0.000 0.979 295 Q CA -0.708 55.152 55.803 0.096 0.000 0.885 295 Q CB 0.939 29.760 28.738 0.138 0.000 1.218 295 Q HN 0.536 nan 8.270 nan 0.000 0.405 296 V N 1.602 121.542 119.914 0.044 0.000 2.716 296 V HA 0.319 4.434 4.120 -0.008 0.000 0.304 296 V C -0.250 175.873 176.094 0.048 0.000 1.053 296 V CA -0.880 61.447 62.300 0.046 0.000 0.984 296 V CB 1.278 33.115 31.823 0.024 0.000 1.021 296 V HN 0.949 nan 8.190 nan 0.000 0.467 297 H N 3.059 122.078 119.070 -0.084 0.000 3.094 297 H HA 0.129 4.680 4.556 -0.008 0.000 0.320 297 H C 0.752 175.923 175.328 -0.262 0.000 1.000 297 H CA 1.847 57.768 56.048 -0.211 0.000 1.413 297 H CB -0.622 28.933 29.762 -0.346 0.000 1.405 297 H HN 1.042 nan 8.280 nan 0.000 0.586 298 H N 0.516 119.192 119.070 -0.657 0.000 3.109 298 H HA -0.151 4.400 4.556 -0.008 0.000 0.245 298 H C 1.176 176.324 175.328 -0.300 0.000 1.187 298 H CA 0.178 55.865 56.048 -0.601 0.000 1.136 298 H CB -1.306 27.956 29.762 -0.833 0.000 1.243 298 H HN 0.813 nan 8.280 nan 0.000 0.328 299 G N 0.796 109.536 108.800 -0.100 0.000 3.374 299 G HA2 0.469 4.424 3.960 -0.008 0.000 0.252 299 G HA3 0.469 4.424 3.960 -0.008 0.000 0.252 299 G C 0.607 175.420 174.900 -0.144 0.000 1.326 299 G CA 0.570 45.614 45.100 -0.092 0.000 1.133 299 G HN 0.629 nan 8.290 nan 0.000 0.528 300 G N -0.754 107.968 108.800 -0.131 0.000 2.387 300 G HA2 0.451 4.406 3.960 -0.008 0.000 0.294 300 G HA3 0.451 4.406 3.960 -0.008 0.000 0.294 300 G C -1.899 173.008 174.900 0.012 0.000 1.509 300 G CA -0.711 44.355 45.100 -0.057 0.000 0.806 300 G HN 0.525 nan 8.290 nan 0.000 0.546 301 I N 0.732 121.370 120.570 0.114 0.000 2.692 301 I HA 0.696 4.861 4.170 -0.008 0.000 0.293 301 I C 0.029 176.071 176.117 -0.125 0.000 1.200 301 I CA -0.599 60.660 61.300 -0.068 0.000 1.036 301 I CB 2.402 40.269 38.000 -0.222 0.000 1.258 301 I HN 0.912 nan 8.210 nan 0.000 0.421 302 T N 2.654 117.012 114.554 -0.327 0.000 2.952 302 T HA 0.636 4.982 4.350 -0.008 0.000 0.286 302 T C -0.780 173.580 174.700 -0.566 0.000 1.024 302 T CA -0.416 61.456 62.100 -0.381 0.000 1.029 302 T CB 1.470 70.052 68.868 -0.476 0.000 1.094 302 T HN 0.338 nan 8.240 nan 0.000 0.515 303 F N 0.396 120.418 119.950 0.120 0.000 2.809 303 F HA 0.336 4.858 4.527 -0.008 0.000 0.369 303 F C 0.075 175.963 175.800 0.147 0.000 1.225 303 F CA -0.839 57.263 58.000 0.171 0.000 1.201 303 F CB 1.154 40.347 39.000 0.321 0.000 1.527 303 F HN 0.602 nan 8.300 nan 0.000 0.565 304 E N 1.964 122.238 120.200 0.124 0.000 1.941 304 E HA 0.251 4.596 4.350 -0.008 0.000 0.275 304 E C -0.690 175.961 176.600 0.085 0.000 1.113 304 E CA -0.418 56.017 56.400 0.058 0.000 0.878 304 E CB 0.542 30.181 29.700 -0.101 0.000 1.070 304 E HN 0.386 nan 8.360 nan 0.000 0.399 305 C N 4.331 123.693 119.300 0.104 0.000 2.482 305 C HA 0.265 4.720 4.460 -0.008 0.000 0.378 305 C C 0.404 175.392 174.990 -0.004 0.000 1.284 305 C CA -0.289 58.762 59.018 0.054 0.000 1.826 305 C CB -1.372 26.386 27.740 0.030 0.000 2.473 305 C HN 0.839 nan 8.230 nan 0.000 0.562 306 Q N 1.397 121.194 119.800 -0.004 0.000 2.944 306 Q HA 0.493 4.828 4.340 -0.008 0.000 0.328 306 Q C -1.841 174.156 176.000 -0.005 0.000 0.810 306 Q CA -0.875 54.908 55.803 -0.034 0.000 0.847 306 Q CB 0.666 29.364 28.738 -0.066 0.000 1.408 306 Q HN 0.253 nan 8.270 nan 0.000 0.484 307 V N 1.804 121.715 119.914 -0.005 0.000 2.583 307 V HA 0.259 4.375 4.120 -0.008 0.000 0.287 307 V C 0.407 176.499 176.094 -0.003 0.000 1.051 307 V CA 0.069 62.374 62.300 0.009 0.000 1.010 307 V CB 1.340 33.175 31.823 0.019 0.000 0.988 307 V HN 0.721 nan 8.190 nan 0.000 0.478 308 S N 6.553 122.256 115.700 0.004 0.000 2.563 308 S HA 0.146 4.611 4.470 -0.008 0.000 0.284 308 S C -2.052 172.534 174.600 -0.023 0.000 1.331 308 S CA -0.695 57.502 58.200 -0.006 0.000 1.047 308 S CB 0.535 63.732 63.200 -0.005 0.000 0.859 308 S HN 0.625 nan 8.310 nan 0.000 0.514 309 P HA 0.344 nan 4.420 nan 0.000 0.274 309 P C 0.756 178.029 177.300 -0.046 0.000 1.246 309 P CA 0.430 63.502 63.100 -0.046 0.000 0.795 309 P CB 0.249 31.911 31.700 -0.063 0.000 1.006 310 G N 0.159 108.935 108.800 -0.040 0.000 2.175 310 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.244 310 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.244 310 G C 1.097 175.980 174.900 -0.028 0.000 0.982 310 G CA 0.529 45.605 45.100 -0.040 0.000 0.641 310 G HN 0.601 nan 8.290 nan 0.000 0.527 311 S N 0.021 115.710 115.700 -0.018 0.000 2.442 311 S HA -0.019 4.447 4.470 -0.008 0.000 0.236 311 S C 1.696 176.294 174.600 -0.004 0.000 1.007 311 S CA 1.781 59.976 58.200 -0.008 0.000 0.965 311 S CB -0.093 63.109 63.200 0.002 0.000 0.773 311 S HN 0.507 nan 8.310 nan 0.000 0.504 312 E N 1.252 121.449 120.200 -0.005 0.000 2.153 312 E HA -0.075 4.270 4.350 -0.008 0.000 0.194 312 E C 2.067 178.664 176.600 -0.005 0.000 0.988 312 E CA 1.279 57.678 56.400 -0.002 0.000 0.811 312 E CB -0.201 29.497 29.700 -0.003 0.000 0.746 312 E HN 0.557 nan 8.360 nan 0.000 0.466 313 Q N -0.846 118.946 119.800 -0.012 0.000 2.392 313 Q HA 0.308 4.643 4.340 -0.008 0.000 0.219 313 Q C -0.034 175.957 176.000 -0.015 0.000 0.895 313 Q CA 0.421 56.215 55.803 -0.014 0.000 0.929 313 Q CB 1.004 29.729 28.738 -0.022 0.000 1.077 313 Q HN 0.182 nan 8.270 nan 0.000 0.532 314 I N 1.448 122.009 120.570 -0.016 0.000 2.698 314 I HA 0.219 4.384 4.170 -0.008 0.000 0.276 314 I C -1.972 174.140 176.117 -0.008 0.000 1.166 314 I CA -1.772 59.519 61.300 -0.015 0.000 1.101 314 I CB 1.790 39.774 38.000 -0.026 0.000 1.305 314 I HN -0.093 nan 8.210 nan 0.000 0.526 315 P HA -0.165 nan 4.420 nan 0.000 0.218 315 P C 1.028 178.332 177.300 0.006 0.000 1.148 315 P CA 1.387 64.489 63.100 0.004 0.000 0.822 315 P CB 0.285 31.989 31.700 0.006 0.000 0.784 316 E N -0.064 120.138 120.200 0.003 0.000 2.219 316 E HA -0.144 4.201 4.350 -0.008 0.000 0.198 316 E C 1.955 178.559 176.600 0.008 0.000 0.998 316 E CA 0.793 57.196 56.400 0.006 0.000 0.818 316 E CB -1.136 28.567 29.700 0.004 0.000 0.741 316 E HN 0.290 nan 8.360 nan 0.000 0.477 317 L N -0.560 120.665 121.223 0.003 0.000 2.265 317 L HA 0.023 4.358 4.340 -0.008 0.000 0.215 317 L C 1.227 178.104 176.870 0.012 0.000 1.117 317 L CA 0.711 55.553 54.840 0.005 0.000 0.782 317 L CB -0.608 41.448 42.059 -0.004 0.000 0.914 317 L HN 0.321 nan 8.230 nan 0.000 0.441 318 G N -0.574 108.234 108.800 0.014 0.000 2.315 318 G HA2 0.013 3.968 3.960 -0.008 0.000 0.296 318 G HA3 0.013 3.968 3.960 -0.008 0.000 0.296 318 G C -2.087 172.827 174.900 0.024 0.000 1.289 318 G CA -0.404 44.709 45.100 0.021 0.000 0.996 318 G HN 0.040 nan 8.290 nan 0.000 0.487 319 D N -0.808 119.612 120.400 0.034 0.000 2.970 319 D HA 0.494 5.129 4.640 -0.008 0.000 0.230 319 D C 0.970 177.305 176.300 0.057 0.000 1.276 319 D CA -0.244 53.780 54.000 0.039 0.000 0.910 319 D CB 1.191 42.014 40.800 0.038 0.000 1.590 319 D HN 1.036 nan 8.370 nan 0.000 0.551 320 I N 0.998 121.601 120.570 0.056 0.000 3.855 320 I HA 0.312 4.477 4.170 -0.008 0.000 0.327 320 I C 0.532 176.705 176.117 0.094 0.000 1.359 320 I CA -0.543 60.804 61.300 0.077 0.000 1.142 320 I CB 0.262 38.289 38.000 0.046 0.000 1.041 320 I HN 0.156 nan 8.210 nan 0.000 0.403 321 S N 2.172 117.918 115.700 0.078 0.000 2.568 321 S HA 0.333 4.798 4.470 -0.008 0.000 0.282 321 S C -0.507 174.150 174.600 0.096 0.000 1.338 321 S CA -0.272 57.970 58.200 0.071 0.000 1.045 321 S CB 0.902 64.132 63.200 0.050 0.000 0.873 321 S HN 0.431 nan 8.310 nan 0.000 0.516 322 L N 5.419 126.689 121.223 0.078 0.000 2.406 322 L HA 0.557 4.892 4.340 -0.008 0.000 0.270 322 L C -1.023 175.865 176.870 0.030 0.000 0.982 322 L CA -0.470 54.415 54.840 0.075 0.000 0.843 322 L CB 1.382 43.478 42.059 0.062 0.000 1.225 322 L HN 0.532 nan 8.230 nan 0.000 0.412 323 K N 3.493 123.911 120.400 0.031 0.000 2.270 323 K HA 0.545 4.860 4.320 -0.008 0.000 0.276 323 K C 0.099 176.700 176.600 0.002 0.000 1.023 323 K CA -0.145 56.151 56.287 0.015 0.000 0.955 323 K CB 0.989 33.501 32.500 0.019 0.000 0.975 323 K HN 0.733 nan 8.250 nan 0.000 0.471 324 A N 1.026 123.843 122.820 -0.005 0.000 2.584 324 A HA 0.327 4.643 4.320 -0.008 0.000 0.239 324 A C 1.387 178.967 177.584 -0.007 0.000 1.043 324 A CA 1.128 53.158 52.037 -0.012 0.000 0.756 324 A CB -0.857 18.138 19.000 -0.008 0.000 0.963 324 A HN 0.952 nan 8.150 nan 0.000 0.511 325 G N 1.280 110.071 108.800 -0.014 0.000 2.205 325 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.261 325 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.261 325 G C 0.148 175.048 174.900 -0.001 0.000 0.980 325 G CA 0.529 45.624 45.100 -0.008 0.000 0.632 325 G HN 0.871 nan 8.290 nan 0.000 0.533 326 E N 0.455 120.658 120.200 0.005 0.000 2.343 326 E HA 0.364 4.709 4.350 -0.008 0.000 0.269 326 E C 0.149 176.764 176.600 0.024 0.000 1.047 326 E CA -0.377 56.034 56.400 0.019 0.000 0.874 326 E CB 1.269 30.988 29.700 0.032 0.000 1.033 326 E HN 0.361 nan 8.360 nan 0.000 0.409 327 K N 2.997 123.418 120.400 0.034 0.000 2.253 327 K HA 0.104 4.419 4.320 -0.008 0.000 0.277 327 K C -1.106 175.545 176.600 0.084 0.000 1.053 327 K CA -0.446 55.869 56.287 0.047 0.000 0.892 327 K CB 0.470 32.994 32.500 0.039 0.000 1.102 327 K HN 0.426 nan 8.250 nan 0.000 0.469 328 Y N 3.602 123.889 120.300 -0.021 0.000 2.319 328 Y HA 0.144 4.690 4.550 -0.007 0.000 0.328 328 Y C -0.637 175.290 175.900 0.045 0.000 1.133 328 Y CA 0.346 58.460 58.100 0.024 0.000 1.265 328 Y CB 0.891 39.375 38.460 0.040 0.000 1.218 328 Y HN 0.583 nan 8.280 nan 0.000 0.508 329 Q N 4.080 123.592 119.800 -0.479 0.000 2.359 329 Q HA 0.817 5.152 4.340 -0.008 0.000 0.274 329 Q C -1.726 173.978 176.000 -0.493 0.000 1.074 329 Q CA -1.264 54.357 55.803 -0.304 0.000 0.810 329 Q CB 2.420 31.140 28.738 -0.030 0.000 1.342 329 Q HN 0.827 nan 8.270 nan 0.000 0.427 330 A N 1.127 123.825 122.820 -0.203 0.000 2.574 330 A HA 0.856 5.171 4.320 -0.008 0.000 0.297 330 A C -1.242 176.465 177.584 0.206 0.000 1.062 330 A CA -0.508 51.501 52.037 -0.047 0.000 0.686 330 A CB 2.182 21.126 19.000 -0.093 0.000 1.285 330 A HN 0.496 nan 8.150 nan 0.000 0.403 331 T N 1.414 116.081 114.554 0.187 0.000 2.971 331 T HA 0.708 5.054 4.350 -0.008 0.000 0.304 331 T C -0.871 173.886 174.700 0.096 0.000 1.038 331 T CA -0.291 61.936 62.100 0.211 0.000 1.007 331 T CB 1.807 70.784 68.868 0.182 0.000 1.055 331 T HN 0.687 nan 8.240 nan 0.000 0.451 332 T N 3.128 117.709 114.554 0.046 0.000 2.921 332 T HA 0.664 5.009 4.350 -0.008 0.000 0.297 332 T C -0.756 173.784 174.700 -0.267 0.000 1.013 332 T CA -0.478 61.556 62.100 -0.111 0.000 0.990 332 T CB 0.807 69.623 68.868 -0.087 0.000 1.023 332 T HN 0.449 nan 8.240 nan 0.000 0.447 333 I N 2.742 123.134 120.570 -0.297 0.000 2.509 333 I HA 0.456 4.621 4.170 -0.008 0.000 0.293 333 I C -1.311 174.640 176.117 -0.276 0.000 1.020 333 I CA -0.956 60.205 61.300 -0.233 0.000 1.088 333 I CB 1.881 39.860 38.000 -0.034 0.000 1.267 333 I HN 0.612 nan 8.210 nan 0.000 0.430 334 Y N 3.956 124.290 120.300 0.058 0.000 2.345 334 Y HA 0.418 4.963 4.550 -0.008 0.000 0.331 334 Y C 0.344 176.532 175.900 0.479 0.000 0.959 334 Y CA -0.497 57.773 58.100 0.283 0.000 1.204 334 Y CB 1.969 40.704 38.460 0.458 0.000 1.135 334 Y HN 0.462 nan 8.280 nan 0.000 0.477 335 S N 4.425 120.442 115.700 0.528 0.000 2.462 335 S HA 0.555 5.020 4.470 -0.008 0.000 0.294 335 S C -1.107 173.632 174.600 0.232 0.000 1.144 335 S CA -0.654 57.784 58.200 0.396 0.000 1.088 335 S CB 0.484 63.897 63.200 0.356 0.000 1.009 335 S HN 0.595 nan 8.310 nan 0.000 0.484 336 L N 6.801 128.124 121.223 0.167 0.000 2.289 336 L HA 0.616 4.951 4.340 -0.008 0.000 0.285 336 L C -0.820 175.835 176.870 -0.360 0.000 1.049 336 L CA 0.134 54.945 54.840 -0.048 0.000 0.804 336 L CB 0.801 42.854 42.059 -0.010 0.000 1.195 336 L HN 0.742 nan 8.230 nan 0.000 0.428 337 H N 2.706 121.807 119.070 0.052 0.000 2.768 337 H HA 0.510 5.062 4.556 -0.008 0.000 0.371 337 H C -0.988 174.337 175.328 -0.006 0.000 1.151 337 H CA -0.885 55.184 56.048 0.034 0.000 1.165 337 H CB 2.081 31.863 29.762 0.034 0.000 1.722 337 H HN 0.507 nan 8.280 nan 0.000 0.543 338 T N 2.283 116.914 114.554 0.127 0.000 2.881 338 T HA 0.161 4.506 4.350 -0.008 0.000 0.291 338 T C -0.005 174.723 174.700 0.046 0.000 0.990 338 T CA -1.005 61.127 62.100 0.053 0.000 0.976 338 T CB 1.590 70.471 68.868 0.021 0.000 0.970 338 T HN 0.538 nan 8.240 nan 0.000 0.438 339 K N 5.246 125.659 120.400 0.022 0.000 2.368 339 K HA 0.453 4.768 4.320 -0.008 0.000 0.282 339 K C -0.711 175.893 176.600 0.007 0.000 1.035 339 K CA -0.274 56.019 56.287 0.010 0.000 0.973 339 K CB 0.490 32.987 32.500 -0.005 0.000 0.957 339 K HN 0.459 nan 8.250 nan 0.000 0.474 340 L N 0.000 121.228 121.223 0.008 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.843 54.840 0.006 0.000 0.813 340 L CB 0.000 42.065 42.059 0.010 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502