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 1ch8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGKGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VARRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGRRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.866 174.900 -0.056 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 N N -0.304 118.411 118.700 0.024 0.000 2.207 2 N HA -0.011 4.727 4.740 -0.002 0.000 0.182 2 N C 0.434 176.089 175.510 0.241 0.000 1.020 2 N CA 0.788 53.881 53.050 0.071 0.000 0.858 2 N CB -0.015 38.584 38.487 0.188 0.000 0.991 2 N HN 0.585 nan 8.380 nan 0.000 0.427 3 N N 0.154 119.002 118.700 0.246 0.000 2.469 3 N HA 0.357 5.096 4.740 -0.002 0.000 0.253 3 N C -1.348 174.316 175.510 0.257 0.000 0.970 3 N CA -0.342 52.927 53.050 0.365 0.000 0.940 3 N CB 2.322 41.050 38.487 0.401 0.000 1.128 3 N HN -0.221 nan 8.380 nan 0.000 0.503 4 V N 2.563 122.611 119.914 0.223 0.000 2.513 4 V HA 0.419 4.538 4.120 -0.002 0.000 0.299 4 V C -0.062 176.155 176.094 0.205 0.000 1.035 4 V CA -0.764 61.557 62.300 0.035 0.000 0.889 4 V CB 1.874 33.429 31.823 -0.447 0.000 0.988 4 V HN 0.295 nan 8.190 nan 0.000 0.440 5 V N 5.138 125.150 119.914 0.162 0.000 2.459 5 V HA 0.530 4.649 4.120 -0.002 0.000 0.295 5 V C -0.337 175.843 176.094 0.143 0.000 1.029 5 V CA -0.548 61.865 62.300 0.188 0.000 0.874 5 V CB 1.944 33.794 31.823 0.045 0.000 0.985 5 V HN 0.589 nan 8.190 nan 0.000 0.438 6 V N 6.508 126.524 119.914 0.169 0.000 2.409 6 V HA 0.561 4.680 4.120 -0.002 0.000 0.290 6 V C -0.479 175.701 176.094 0.142 0.000 1.017 6 V CA -0.421 61.949 62.300 0.117 0.000 0.841 6 V CB 1.488 33.350 31.823 0.066 0.000 1.003 6 V HN 0.695 nan 8.190 nan 0.000 0.426 7 L N 2.995 124.292 121.223 0.123 0.000 2.301 7 L HA 0.938 5.277 4.340 -0.002 0.000 0.249 7 L C 0.206 177.129 176.870 0.090 0.000 1.069 7 L CA -0.770 54.145 54.840 0.125 0.000 0.865 7 L CB 1.316 43.473 42.059 0.163 0.000 1.467 7 L HN 0.579 nan 8.230 nan 0.000 0.419 8 G N -0.553 108.294 108.800 0.078 0.000 2.353 8 G HA2 0.435 4.393 3.960 -0.002 0.000 0.284 8 G HA3 0.435 4.393 3.960 -0.002 0.000 0.284 8 G C 0.692 175.608 174.900 0.028 0.000 1.172 8 G CA 0.374 45.506 45.100 0.054 0.000 0.854 8 G HN 0.963 nan 8.290 nan 0.000 0.485 9 T N -0.366 114.203 114.554 0.026 0.000 3.100 9 T HA 0.131 4.480 4.350 -0.002 0.000 0.253 9 T C 1.208 175.835 174.700 -0.122 0.000 1.118 9 T CA 0.649 62.751 62.100 0.003 0.000 1.058 9 T CB 0.171 69.104 68.868 0.110 0.000 0.953 9 T HN 0.503 nan 8.240 nan 0.000 0.515 10 Q N -0.555 119.144 119.800 -0.168 0.000 3.062 10 Q HA 0.389 4.727 4.340 -0.002 0.000 0.214 10 Q C 0.068 175.786 176.000 -0.470 0.000 1.160 10 Q CA -0.637 54.915 55.803 -0.417 0.000 0.318 10 Q CB 0.731 29.356 28.738 -0.188 0.000 5.730 10 Q HN 0.420 nan 8.270 nan 0.000 0.318 11 W N 1.328 122.577 121.300 -0.085 0.000 2.145 11 W HA 0.522 5.181 4.660 -0.002 0.000 0.370 11 W C -0.034 176.436 176.519 -0.082 0.000 0.850 11 W CA 0.319 57.599 57.345 -0.109 0.000 2.615 11 W CB 0.547 29.879 29.460 -0.213 0.000 1.376 11 W HN 0.719 nan 8.180 nan 0.000 0.654 12 G N 1.881 110.753 108.800 0.120 0.000 2.781 12 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.683 12 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.683 12 G C 0.030 174.971 174.900 0.068 0.000 1.390 12 G CA -0.271 44.881 45.100 0.086 0.000 0.850 12 G HN 0.229 nan 8.290 nan 0.000 0.557 13 D N -0.862 119.576 120.400 0.063 0.000 2.837 13 D HA -0.151 4.487 4.640 -0.002 0.000 0.230 13 D C 1.111 177.423 176.300 0.019 0.000 1.152 13 D CA 1.707 55.734 54.000 0.046 0.000 0.736 13 D CB -1.057 39.755 40.800 0.020 0.000 1.084 13 D HN 0.783 nan 8.370 nan 0.000 0.429 14 E N -0.105 120.112 120.200 0.028 0.000 2.285 14 E HA 0.283 4.632 4.350 -0.002 0.000 0.194 14 E C 1.749 178.355 176.600 0.010 0.000 0.997 14 E CA 1.009 57.410 56.400 0.002 0.000 0.845 14 E CB 0.188 29.899 29.700 0.019 0.000 0.782 14 E HN 0.511 nan 8.360 nan 0.000 0.491 15 G N 0.507 109.328 108.800 0.035 0.000 2.188 15 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.112 15 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.112 15 G C 0.561 175.478 174.900 0.027 0.000 1.048 15 G CA 0.054 45.176 45.100 0.036 0.000 0.720 15 G HN 0.115 nan 8.290 nan 0.000 0.487 16 K N 0.110 120.528 120.400 0.030 0.000 2.026 16 K HA 0.037 4.356 4.320 -0.002 0.000 0.208 16 K C 2.776 179.317 176.600 -0.099 0.000 1.048 16 K CA 1.498 57.775 56.287 -0.016 0.000 0.929 16 K CB -0.244 32.253 32.500 -0.005 0.000 0.713 16 K HN 0.398 nan 8.250 nan 0.000 0.439 17 G N 2.144 110.845 108.800 -0.166 0.000 2.491 17 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.218 17 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.218 17 G C 1.431 176.279 174.900 -0.087 0.000 1.180 17 G CA 1.356 46.320 45.100 -0.227 0.000 0.774 17 G HN 0.300 nan 8.290 nan 0.000 0.562 18 K N 0.007 120.389 120.400 -0.029 0.000 2.009 18 K HA -0.107 4.212 4.320 -0.002 0.000 0.210 18 K C 2.432 179.023 176.600 -0.015 0.000 1.049 18 K CA 1.500 57.781 56.287 -0.010 0.000 0.929 18 K CB -0.247 32.257 32.500 0.007 0.000 0.714 18 K HN 0.225 nan 8.250 nan 0.000 0.440 19 I N 1.443 122.004 120.570 -0.015 0.000 2.226 19 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 19 I C 2.445 178.551 176.117 -0.019 0.000 1.100 19 I CA 0.950 62.243 61.300 -0.012 0.000 1.374 19 I CB -1.084 36.914 38.000 -0.002 0.000 1.057 19 I HN 0.071 nan 8.210 nan 0.000 0.413 20 V N 1.346 121.240 119.914 -0.034 0.000 2.295 20 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 20 V C 2.381 178.470 176.094 -0.008 0.000 1.049 20 V CA 2.223 64.507 62.300 -0.027 0.000 1.024 20 V CB -0.829 30.961 31.823 -0.056 0.000 0.648 20 V HN 0.369 nan 8.190 nan 0.000 0.447 21 D N -0.018 120.370 120.400 -0.020 0.000 2.092 21 D HA -0.230 4.409 4.640 -0.002 0.000 0.193 21 D C 2.010 178.318 176.300 0.012 0.000 0.994 21 D CA 1.742 55.740 54.000 -0.004 0.000 0.828 21 D CB -0.177 40.618 40.800 -0.009 0.000 0.963 21 D HN 0.260 nan 8.370 nan 0.000 0.450 22 L N 0.172 121.400 121.223 0.009 0.000 1.989 22 L HA -0.084 4.255 4.340 -0.002 0.000 0.211 22 L C 2.158 179.051 176.870 0.037 0.000 1.071 22 L CA 1.695 56.545 54.840 0.016 0.000 0.749 22 L CB -0.599 41.464 42.059 0.006 0.000 0.890 22 L HN 0.241 nan 8.230 nan 0.000 0.431 23 L N -0.787 120.457 121.223 0.035 0.000 2.376 23 L HA -0.087 4.252 4.340 -0.002 0.000 0.219 23 L C 2.020 179.009 176.870 0.198 0.000 1.133 23 L CA 1.096 55.980 54.840 0.074 0.000 0.816 23 L CB -1.007 41.031 42.059 -0.035 0.000 0.933 23 L HN 0.472 nan 8.230 nan 0.000 0.449 24 T N -3.837 110.801 114.554 0.141 0.000 3.163 24 T HA -0.145 4.203 4.350 -0.002 0.000 0.260 24 T C 1.454 176.222 174.700 0.115 0.000 1.156 24 T CA 0.461 62.658 62.100 0.162 0.000 1.072 24 T CB -0.154 68.766 68.868 0.087 0.000 0.937 24 T HN 0.385 nan 8.240 nan 0.000 0.528 25 E N 1.318 121.581 120.200 0.104 0.000 2.267 25 E HA -0.151 4.198 4.350 -0.002 0.000 0.197 25 E C 2.066 178.687 176.600 0.035 0.000 0.998 25 E CA 0.754 57.187 56.400 0.055 0.000 0.830 25 E CB 0.057 29.789 29.700 0.053 0.000 0.751 25 E HN 0.528 nan 8.360 nan 0.000 0.491 26 R N -0.623 119.930 120.500 0.087 0.000 2.365 26 R HA 0.289 4.628 4.340 -0.002 0.000 0.223 26 R C 0.179 176.368 176.300 -0.185 0.000 0.899 26 R CA 0.126 56.208 56.100 -0.031 0.000 1.059 26 R CB 0.993 31.345 30.300 0.087 0.000 1.086 26 R HN -0.025 nan 8.270 nan 0.000 0.522 27 A N 0.907 123.693 122.820 -0.057 0.000 2.286 27 A HA 0.274 4.592 4.320 -0.002 0.000 0.286 27 A C 0.506 178.005 177.584 -0.141 0.000 1.097 27 A CA -0.367 51.631 52.037 -0.066 0.000 0.821 27 A CB 0.732 19.852 19.000 0.200 0.000 1.076 27 A HN -0.038 nan 8.150 nan 0.000 0.490 28 K N -0.225 120.054 120.400 -0.201 0.000 2.214 28 K HA 0.120 4.439 4.320 -0.002 0.000 0.201 28 K C -0.593 175.665 176.600 -0.571 0.000 1.049 28 K CA 1.187 57.207 56.287 -0.446 0.000 0.978 28 K CB -0.072 32.066 32.500 -0.604 0.000 0.842 28 K HN 0.697 nan 8.250 nan 0.000 0.474 29 Y N -0.107 120.183 120.300 -0.017 0.000 2.468 29 Y HA 0.437 4.986 4.550 -0.002 0.000 0.342 29 Y C -0.129 175.736 175.900 -0.059 0.000 1.021 29 Y CA -1.177 56.897 58.100 -0.043 0.000 1.079 29 Y CB 1.943 40.360 38.460 -0.072 0.000 1.226 29 Y HN -0.392 nan 8.280 nan 0.000 0.460 30 V N 2.802 122.774 119.914 0.097 0.000 2.709 30 V HA 0.681 4.799 4.120 -0.002 0.000 0.308 30 V C -1.140 174.943 176.094 -0.019 0.000 1.062 30 V CA -0.913 61.394 62.300 0.012 0.000 0.901 30 V CB 2.034 33.875 31.823 0.030 0.000 1.003 30 V HN 0.523 nan 8.190 nan 0.000 0.425 31 V N 4.059 123.927 119.914 -0.077 0.000 2.623 31 V HA 0.572 4.690 4.120 -0.002 0.000 0.304 31 V C -0.305 175.871 176.094 0.138 0.000 1.054 31 V CA -0.879 61.426 62.300 0.008 0.000 0.882 31 V CB 2.052 33.834 31.823 -0.068 0.000 1.002 31 V HN 0.735 nan 8.190 nan 0.000 0.424 32 R N 2.871 123.428 120.500 0.095 0.000 2.297 32 R HA 0.374 4.713 4.340 -0.002 0.000 0.308 32 R C -0.131 176.219 176.300 0.082 0.000 1.029 32 R CA -0.212 55.893 56.100 0.010 0.000 0.929 32 R CB 1.158 31.466 30.300 0.013 0.000 1.046 32 R HN 0.952 nan 8.270 nan 0.000 0.461 33 Y N -0.469 119.932 120.300 0.169 0.000 2.527 33 Y HA 0.265 4.814 4.550 -0.002 0.000 0.247 33 Y C -0.316 175.676 175.900 0.154 0.000 1.138 33 Y CA -0.655 57.546 58.100 0.169 0.000 1.228 33 Y CB 0.648 39.229 38.460 0.201 0.000 1.252 33 Y HN 0.426 nan 8.280 nan 0.000 0.531 34 Q N -0.314 119.449 119.800 -0.061 0.000 2.687 34 Q HA 0.669 5.008 4.340 -0.002 0.000 0.295 34 Q C -0.058 175.986 176.000 0.073 0.000 0.920 34 Q CA -0.830 55.033 55.803 0.100 0.000 0.766 34 Q CB 1.114 29.942 28.738 0.151 0.000 1.467 34 Q HN 0.736 nan 8.270 nan 0.000 0.415 35 G N -1.059 107.870 108.800 0.216 0.000 2.681 35 G HA2 0.335 4.294 3.960 -0.002 0.000 0.220 35 G HA3 0.335 4.294 3.960 -0.002 0.000 0.220 35 G C 0.054 175.032 174.900 0.129 0.000 1.353 35 G CA 0.141 45.347 45.100 0.176 0.000 0.872 35 G HN 1.677 nan 8.290 nan 0.000 0.557 36 G N -2.904 105.951 108.800 0.092 0.000 3.008 36 G HA2 0.615 4.574 3.960 -0.002 0.000 0.148 36 G HA3 0.615 4.574 3.960 -0.002 0.000 0.148 36 G C 0.644 175.630 174.900 0.142 0.000 1.184 36 G CA 0.890 46.052 45.100 0.102 0.000 1.087 36 G HN 1.788 nan 8.290 nan 0.000 0.602 37 H N 1.296 120.367 119.070 0.002 0.000 2.524 37 H HA 0.092 4.647 4.556 -0.002 0.000 0.280 37 H C 1.478 176.797 175.328 -0.015 0.000 1.018 37 H CA 0.801 56.850 56.048 0.003 0.000 1.165 37 H CB -0.407 29.325 29.762 -0.051 0.000 1.411 37 H HN 0.379 nan 8.280 nan 0.000 0.569 38 N N 1.990 120.603 118.700 -0.144 0.000 2.188 38 N HA -0.073 4.666 4.740 -0.002 0.000 0.184 38 N C 0.936 176.435 175.510 -0.017 0.000 1.018 38 N CA 0.854 53.834 53.050 -0.117 0.000 0.858 38 N CB -0.674 37.761 38.487 -0.085 0.000 0.989 38 N HN 0.369 nan 8.380 nan 0.000 0.426 39 A N -0.213 122.607 122.820 -0.000 0.000 2.466 39 A HA 0.571 4.890 4.320 -0.002 0.000 0.238 39 A C 0.562 178.081 177.584 -0.107 0.000 1.074 39 A CA 0.302 52.287 52.037 -0.087 0.000 0.774 39 A CB -0.182 18.756 19.000 -0.103 0.000 1.015 39 A HN 0.529 nan 8.150 nan 0.000 0.498 40 G N 1.732 110.305 108.800 -0.379 0.000 2.711 40 G HA2 0.577 4.536 3.960 -0.002 0.000 0.288 40 G HA3 0.577 4.536 3.960 -0.002 0.000 0.288 40 G C -1.106 173.492 174.900 -0.502 0.000 1.451 40 G CA -0.565 44.264 45.100 -0.452 0.000 1.186 40 G HN 0.852 nan 8.290 nan 0.000 0.560 41 H N 0.907 119.872 119.070 -0.175 0.000 2.637 41 H HA 0.575 5.130 4.556 -0.002 0.000 0.363 41 H C -0.847 174.430 175.328 -0.085 0.000 1.131 41 H CA -0.629 55.367 56.048 -0.086 0.000 1.183 41 H CB 2.386 32.115 29.762 -0.055 0.000 1.637 41 H HN 0.306 nan 8.280 nan 0.000 0.531 42 T N 4.069 118.676 114.554 0.089 0.000 2.770 42 T HA 0.311 4.660 4.350 -0.002 0.000 0.297 42 T C 0.218 174.950 174.700 0.052 0.000 0.997 42 T CA -0.621 61.509 62.100 0.051 0.000 0.949 42 T CB 0.166 69.063 68.868 0.050 0.000 0.941 42 T HN 0.148 nan 8.240 nan 0.000 0.457 43 L N 3.714 124.960 121.223 0.038 0.000 2.343 43 L HA 0.708 5.046 4.340 -0.002 0.000 0.275 43 L C -0.265 176.622 176.870 0.029 0.000 1.056 43 L CA -0.572 54.285 54.840 0.027 0.000 0.804 43 L CB 1.642 43.711 42.059 0.016 0.000 1.203 43 L HN 0.333 nan 8.230 nan 0.000 0.440 44 V N 3.985 123.915 119.914 0.028 0.000 2.524 44 V HA 0.486 4.605 4.120 -0.002 0.000 0.297 44 V C -0.816 175.294 176.094 0.025 0.000 1.035 44 V CA -0.352 61.967 62.300 0.032 0.000 0.867 44 V CB 1.787 33.637 31.823 0.045 0.000 1.004 44 V HN 0.454 nan 8.190 nan 0.000 0.426 45 I N 4.381 124.965 120.570 0.023 0.000 2.447 45 I HA 0.537 4.705 4.170 -0.002 0.000 0.287 45 I C 0.400 176.530 176.117 0.022 0.000 1.023 45 I CA -0.263 61.048 61.300 0.019 0.000 1.083 45 I CB 1.673 39.681 38.000 0.014 0.000 1.245 45 I HN 0.597 nan 8.210 nan 0.000 0.434 46 N N 4.781 123.495 118.700 0.023 0.000 2.696 46 N HA -0.217 4.521 4.740 -0.002 0.000 0.249 46 N C 1.018 176.548 175.510 0.032 0.000 1.090 46 N CA 1.556 54.622 53.050 0.026 0.000 0.716 46 N CB -1.089 37.410 38.487 0.020 0.000 1.020 46 N HN 1.183 nan 8.380 nan 0.000 0.548 47 G N -1.214 107.610 108.800 0.039 0.000 2.217 47 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.246 47 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.246 47 G C -0.210 174.711 174.900 0.035 0.000 0.990 47 G CA 0.322 45.449 45.100 0.044 0.000 0.627 47 G HN 0.624 nan 8.290 nan 0.000 0.522 48 E N 1.407 121.624 120.200 0.029 0.000 2.194 48 E HA 0.432 4.780 4.350 -0.002 0.000 0.284 48 E C 0.226 176.842 176.600 0.026 0.000 1.035 48 E CA -0.443 55.972 56.400 0.024 0.000 0.836 48 E CB 0.319 30.031 29.700 0.020 0.000 1.070 48 E HN 0.405 nan 8.360 nan 0.000 0.401 49 K N 2.585 123.001 120.400 0.026 0.000 2.118 49 K HA 0.386 4.705 4.320 -0.002 0.000 0.267 49 K C -0.701 175.912 176.600 0.023 0.000 0.991 49 K CA -0.514 55.789 56.287 0.028 0.000 0.916 49 K CB 1.782 34.300 32.500 0.030 0.000 1.041 49 K HN 0.340 nan 8.250 nan 0.000 0.455 50 T N 0.967 115.535 114.554 0.022 0.000 2.991 50 T HA 0.247 4.596 4.350 -0.002 0.000 0.303 50 T C -0.944 173.763 174.700 0.011 0.000 1.015 50 T CA -0.717 61.394 62.100 0.018 0.000 1.007 50 T CB 1.487 70.366 68.868 0.018 0.000 1.034 50 T HN 0.196 nan 8.240 nan 0.000 0.446 51 V N 5.004 124.916 119.914 -0.004 0.000 2.357 51 V HA 0.515 4.634 4.120 -0.002 0.000 0.284 51 V C -0.226 175.800 176.094 -0.114 0.000 1.018 51 V CA -0.697 61.566 62.300 -0.062 0.000 0.841 51 V CB 1.018 32.802 31.823 -0.064 0.000 0.991 51 V HN 0.708 nan 8.190 nan 0.000 0.437 52 L N 4.346 125.491 121.223 -0.130 0.000 2.334 52 L HA 0.681 5.020 4.340 -0.002 0.000 0.270 52 L C 0.637 177.309 176.870 -0.329 0.000 1.018 52 L CA -0.656 54.141 54.840 -0.072 0.000 0.811 52 L CB 1.741 43.877 42.059 0.128 0.000 1.271 52 L HN 0.665 nan 8.230 nan 0.000 0.443 53 H N 0.561 119.666 119.070 0.058 0.000 2.356 53 H HA 0.125 4.680 4.556 -0.002 0.000 0.149 53 H C 1.021 176.385 175.328 0.060 0.000 1.057 53 H CA 0.214 56.256 56.048 -0.009 0.000 1.093 53 H CB 0.551 30.335 29.762 0.037 0.000 0.960 53 H HN 0.423 nan 8.280 nan 0.000 0.316 54 L N 1.590 122.949 121.223 0.225 0.000 2.375 54 L HA 0.304 4.643 4.340 -0.002 0.000 0.215 54 L C 0.459 177.399 176.870 0.116 0.000 1.108 54 L CA 0.835 55.765 54.840 0.150 0.000 0.830 54 L CB -0.052 42.069 42.059 0.103 0.000 0.959 54 L HN 0.077 nan 8.230 nan 0.000 0.457 55 I N 2.008 122.645 120.570 0.112 0.000 2.371 55 I HA 0.213 4.382 4.170 -0.002 0.000 0.290 55 I C -1.884 174.284 176.117 0.086 0.000 1.028 55 I CA -1.953 59.397 61.300 0.083 0.000 1.345 55 I CB 0.629 38.667 38.000 0.064 0.000 1.407 55 I HN 0.024 nan 8.210 nan 0.000 0.501 56 P HA -0.023 nan 4.420 nan 0.000 0.265 56 P C -0.093 177.209 177.300 0.003 0.000 1.187 56 P CA 0.126 63.244 63.100 0.029 0.000 0.766 56 P CB 0.409 32.127 31.700 0.030 0.000 0.820 57 S N 1.693 117.361 115.700 -0.054 0.000 3.048 57 S HA 0.164 4.632 4.470 -0.002 0.000 0.254 57 S C 1.333 175.915 174.600 -0.030 0.000 1.084 57 S CA 0.492 58.650 58.200 -0.070 0.000 1.195 57 S CB -1.034 62.059 63.200 -0.178 0.000 0.870 57 S HN 0.743 nan 8.310 nan 0.000 0.483 58 G N 0.092 108.888 108.800 -0.006 0.000 3.815 58 G HA2 0.125 4.083 3.960 -0.002 0.000 0.265 58 G HA3 0.125 4.083 3.960 -0.002 0.000 0.265 58 G C 0.711 175.614 174.900 0.005 0.000 1.026 58 G CA -0.302 44.800 45.100 0.004 0.000 0.868 58 G HN 0.481 nan 8.290 nan 0.000 0.476 59 I N 0.549 121.124 120.570 0.008 0.000 3.010 59 I HA 0.068 4.237 4.170 -0.002 0.000 0.271 59 I C 1.540 177.661 176.117 0.006 0.000 1.293 59 I CA 0.626 61.933 61.300 0.011 0.000 1.452 59 I CB 0.225 38.236 38.000 0.019 0.000 1.082 59 I HN 0.061 nan 8.210 nan 0.000 0.484 60 L N 0.376 121.601 121.223 0.004 0.000 2.592 60 L HA 0.222 4.561 4.340 -0.002 0.000 0.227 60 L C 0.577 177.446 176.870 -0.003 0.000 1.127 60 L CA 0.517 55.359 54.840 0.002 0.000 0.884 60 L CB -0.581 41.480 42.059 0.004 0.000 1.065 60 L HN 0.099 nan 8.230 nan 0.000 0.457 61 R N -0.343 120.153 120.500 -0.007 0.000 2.409 61 R HA 0.216 4.555 4.340 -0.002 0.000 0.313 61 R C 0.826 177.112 176.300 -0.024 0.000 0.953 61 R CA -0.291 55.800 56.100 -0.015 0.000 0.849 61 R CB 1.172 31.463 30.300 -0.014 0.000 1.171 61 R HN -0.003 nan 8.270 nan 0.000 0.458 62 E N 2.010 122.193 120.200 -0.027 0.000 2.338 62 E HA -0.222 4.127 4.350 -0.002 0.000 0.197 62 E C 0.737 177.305 176.600 -0.052 0.000 1.007 62 E CA 1.665 58.045 56.400 -0.033 0.000 0.849 62 E CB -0.210 29.473 29.700 -0.028 0.000 0.774 62 E HN 0.734 nan 8.360 nan 0.000 0.506 63 N N 0.051 118.714 118.700 -0.062 0.000 2.461 63 N HA 0.013 4.752 4.740 -0.002 0.000 0.188 63 N C -0.548 174.887 175.510 -0.124 0.000 1.134 63 N CA 0.123 53.118 53.050 -0.091 0.000 0.878 63 N CB 0.530 38.964 38.487 -0.089 0.000 0.972 63 N HN 0.003 nan 8.380 nan 0.000 0.456 64 V N 0.528 120.383 119.914 -0.099 0.000 2.540 64 V HA 0.311 4.430 4.120 -0.002 0.000 0.302 64 V C -0.330 175.711 176.094 -0.089 0.000 1.035 64 V CA -0.860 61.370 62.300 -0.115 0.000 0.873 64 V CB 1.792 33.581 31.823 -0.056 0.000 0.992 64 V HN 0.150 nan 8.190 nan 0.000 0.428 65 T N 3.267 117.749 114.554 -0.120 0.000 2.728 65 T HA 0.309 4.658 4.350 -0.002 0.000 0.296 65 T C 0.233 174.982 174.700 0.081 0.000 0.940 65 T CA -0.172 61.929 62.100 0.000 0.000 1.013 65 T CB 0.784 69.701 68.868 0.083 0.000 0.912 65 T HN 0.628 nan 8.240 nan 0.000 0.484 66 S N 3.447 119.184 115.700 0.061 0.000 2.562 66 S HA 0.571 5.040 4.470 -0.002 0.000 0.275 66 S C 0.032 174.679 174.600 0.078 0.000 1.281 66 S CA -0.673 57.564 58.200 0.062 0.000 1.045 66 S CB 0.310 63.534 63.200 0.041 0.000 0.962 66 S HN 0.537 nan 8.310 nan 0.000 0.503 67 I N 2.909 123.522 120.570 0.072 0.000 2.569 67 I HA 0.414 4.583 4.170 -0.002 0.000 0.290 67 I C -0.700 175.456 176.117 0.065 0.000 1.088 67 I CA -0.720 60.620 61.300 0.067 0.000 1.047 67 I CB 1.905 39.940 38.000 0.057 0.000 1.237 67 I HN 0.601 nan 8.210 nan 0.000 0.421 68 I N 4.082 124.691 120.570 0.065 0.000 2.330 68 I HA 0.683 4.852 4.170 -0.002 0.000 0.286 68 I C 0.475 176.641 176.117 0.083 0.000 1.025 68 I CA 0.018 61.360 61.300 0.071 0.000 1.197 68 I CB 0.912 38.946 38.000 0.057 0.000 1.358 68 I HN 0.594 nan 8.210 nan 0.000 0.467 69 G N 5.200 114.069 108.800 0.116 0.000 2.634 69 G HA2 0.005 3.963 3.960 -0.002 0.000 0.255 69 G HA3 0.005 3.963 3.960 -0.002 0.000 0.255 69 G C 0.960 175.933 174.900 0.121 0.000 1.205 69 G CA -0.170 45.010 45.100 0.133 0.000 0.884 69 G HN 0.879 nan 8.290 nan 0.000 0.549 70 N N 0.082 118.850 118.700 0.113 0.000 2.247 70 N HA -0.166 4.572 4.740 -0.002 0.000 0.189 70 N C 1.896 177.474 175.510 0.114 0.000 1.009 70 N CA 1.684 54.792 53.050 0.097 0.000 0.872 70 N CB -0.496 38.046 38.487 0.091 0.000 0.980 70 N HN 0.524 nan 8.380 nan 0.000 0.436 71 G N 0.804 109.702 108.800 0.163 0.000 2.471 71 G HA2 0.012 3.971 3.960 -0.002 0.000 0.219 71 G HA3 0.012 3.971 3.960 -0.002 0.000 0.219 71 G C 0.627 175.647 174.900 0.200 0.000 1.125 71 G CA 0.175 45.401 45.100 0.211 0.000 0.775 71 G HN 0.236 nan 8.290 nan 0.000 0.548 72 V N 1.570 121.559 119.914 0.125 0.000 2.614 72 V HA 0.247 4.366 4.120 -0.002 0.000 0.291 72 V C 0.577 176.649 176.094 -0.038 0.000 1.049 72 V CA -0.779 61.563 62.300 0.070 0.000 1.038 72 V CB 1.385 33.245 31.823 0.062 0.000 0.980 72 V HN 0.220 nan 8.190 nan 0.000 0.481 73 V N 4.722 124.549 119.914 -0.144 0.000 2.353 73 V HA 0.473 4.592 4.120 -0.002 0.000 0.264 73 V C -0.336 175.707 176.094 -0.085 0.000 1.049 73 V CA -0.626 61.524 62.300 -0.249 0.000 0.896 73 V CB 0.913 32.405 31.823 -0.552 0.000 1.025 73 V HN 0.629 nan 8.190 nan 0.000 0.475 74 L N 4.946 126.137 121.223 -0.054 0.000 2.281 74 L HA 0.578 4.917 4.340 -0.002 0.000 0.285 74 L C 0.439 177.294 176.870 -0.025 0.000 1.074 74 L CA 0.373 55.201 54.840 -0.020 0.000 0.817 74 L CB 1.166 43.216 42.059 -0.016 0.000 1.168 74 L HN 0.855 nan 8.230 nan 0.000 0.434 75 S N 6.620 122.288 115.700 -0.053 0.000 2.410 75 S HA 0.504 4.972 4.470 -0.002 0.000 0.304 75 S C -1.753 172.766 174.600 -0.135 0.000 1.095 75 S CA -1.301 56.828 58.200 -0.118 0.000 1.089 75 S CB 0.978 63.976 63.200 -0.336 0.000 0.968 75 S HN 0.641 nan 8.310 nan 0.000 0.480 76 P HA -0.080 nan 4.420 nan 0.000 0.215 76 P C 1.365 178.613 177.300 -0.088 0.000 1.153 76 P CA 1.413 64.470 63.100 -0.071 0.000 0.853 76 P CB 0.105 31.776 31.700 -0.048 0.000 0.788 77 A N 0.059 122.817 122.820 -0.104 0.000 1.858 77 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 77 A C 2.352 179.851 177.584 -0.141 0.000 1.190 77 A CA 2.271 54.246 52.037 -0.104 0.000 0.617 77 A CB -1.697 17.245 19.000 -0.097 0.000 0.827 77 A HN 0.179 nan 8.150 nan 0.000 0.443 78 A N -0.460 122.206 122.820 -0.256 0.000 1.873 78 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 78 A C 2.171 179.664 177.584 -0.152 0.000 1.193 78 A CA 1.978 53.829 52.037 -0.310 0.000 0.629 78 A CB -0.830 17.743 19.000 -0.712 0.000 0.826 78 A HN 0.730 nan 8.150 nan 0.000 0.447 79 L N -0.933 120.215 121.223 -0.125 0.000 1.990 79 L HA -0.210 4.128 4.340 -0.002 0.000 0.213 79 L C 2.452 179.300 176.870 -0.038 0.000 1.072 79 L CA 2.306 57.112 54.840 -0.056 0.000 0.755 79 L CB -0.531 41.501 42.059 -0.045 0.000 0.889 79 L HN 0.335 nan 8.230 nan 0.000 0.432 80 M N -0.515 119.057 119.600 -0.047 0.000 2.108 80 M HA -0.249 4.230 4.480 -0.002 0.000 0.261 80 M C 2.301 178.587 176.300 -0.024 0.000 1.066 80 M CA 1.694 56.975 55.300 -0.032 0.000 1.107 80 M CB -1.334 31.245 32.600 -0.035 0.000 1.356 80 M HN 0.332 nan 8.290 nan 0.000 0.406 81 K N 0.136 120.515 120.400 -0.034 0.000 2.147 81 K HA -0.175 4.144 4.320 -0.002 0.000 0.205 81 K C 1.869 178.471 176.600 0.004 0.000 1.049 81 K CA 1.418 57.694 56.287 -0.019 0.000 0.936 81 K CB 0.097 32.578 32.500 -0.031 0.000 0.722 81 K HN 0.369 nan 8.250 nan 0.000 0.446 82 E N -0.021 120.184 120.200 0.009 0.000 2.051 82 E HA -0.085 4.264 4.350 -0.002 0.000 0.189 82 E C 2.066 178.679 176.600 0.023 0.000 0.979 82 E CA 0.989 57.409 56.400 0.033 0.000 0.803 82 E CB 0.058 29.789 29.700 0.052 0.000 0.761 82 E HN 0.280 nan 8.360 nan 0.000 0.451 83 M N 0.564 120.171 119.600 0.012 0.000 2.082 83 M HA -0.230 4.249 4.480 -0.002 0.000 0.258 83 M C 2.336 178.642 176.300 0.009 0.000 1.069 83 M CA 1.501 56.807 55.300 0.010 0.000 1.102 83 M CB -0.233 32.369 32.600 0.004 0.000 1.336 83 M HN -0.117 nan 8.290 nan 0.000 0.404 84 K N 0.824 121.227 120.400 0.005 0.000 2.026 84 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 84 K C 1.585 178.191 176.600 0.009 0.000 1.048 84 K CA 1.701 57.991 56.287 0.005 0.000 0.929 84 K CB -0.162 32.339 32.500 0.001 0.000 0.713 84 K HN 0.359 nan 8.250 nan 0.000 0.439 85 E N 0.092 120.301 120.200 0.014 0.000 2.085 85 E HA -0.195 4.153 4.350 -0.002 0.000 0.194 85 E C 1.988 178.599 176.600 0.018 0.000 0.994 85 E CA 1.623 58.034 56.400 0.019 0.000 0.801 85 E CB -0.174 29.544 29.700 0.029 0.000 0.743 85 E HN 0.297 nan 8.360 nan 0.000 0.453 86 L N 0.631 121.865 121.223 0.018 0.000 2.072 86 L HA -0.128 4.210 4.340 -0.002 0.000 0.205 86 L C 2.312 179.189 176.870 0.011 0.000 1.079 86 L CA 1.018 55.868 54.840 0.016 0.000 0.752 86 L CB -0.452 41.618 42.059 0.018 0.000 0.906 86 L HN 0.089 nan 8.230 nan 0.000 0.436 87 E N 0.484 120.689 120.200 0.010 0.000 2.085 87 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 87 E C 1.416 178.019 176.600 0.006 0.000 0.994 87 E CA 1.385 57.789 56.400 0.006 0.000 0.801 87 E CB -0.137 29.566 29.700 0.005 0.000 0.743 87 E HN 0.440 nan 8.360 nan 0.000 0.453 88 D N -0.002 120.402 120.400 0.006 0.000 2.403 88 D HA -0.084 4.555 4.640 -0.002 0.000 0.227 88 D C 1.060 177.364 176.300 0.007 0.000 0.995 88 D CA 0.718 54.721 54.000 0.006 0.000 0.928 88 D CB -0.010 40.794 40.800 0.006 0.000 0.887 88 D HN 0.115 nan 8.370 nan 0.000 0.529 89 R N -1.113 119.392 120.500 0.008 0.000 2.472 89 R HA 0.291 4.630 4.340 -0.002 0.000 0.279 89 R C 1.010 177.314 176.300 0.006 0.000 0.953 89 R CA 0.344 56.448 56.100 0.008 0.000 1.088 89 R CB 1.076 31.383 30.300 0.010 0.000 1.197 89 R HN 0.074 nan 8.270 nan 0.000 0.536 90 G N 1.449 110.252 108.800 0.005 0.000 2.159 90 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.227 90 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.227 90 G C -0.114 174.787 174.900 0.003 0.000 0.986 90 G CA -0.434 44.668 45.100 0.003 0.000 0.651 90 G HN 0.135 nan 8.290 nan 0.000 0.523 91 I N 2.635 123.208 120.570 0.004 0.000 2.306 91 I HA 0.349 4.517 4.170 -0.002 0.000 0.288 91 I C -1.714 174.406 176.117 0.004 0.000 1.036 91 I CA -2.617 58.685 61.300 0.004 0.000 1.221 91 I CB 1.562 39.566 38.000 0.007 0.000 1.385 91 I HN -0.111 nan 8.210 nan 0.000 0.472 92 P HA 0.059 nan 4.420 nan 0.000 0.230 92 P C 1.237 178.540 177.300 0.004 0.000 1.791 92 P CA 0.003 63.104 63.100 0.002 0.000 1.020 92 P CB 0.322 32.022 31.700 -0.001 0.000 1.977 93 V N 2.875 122.793 119.914 0.007 0.000 2.252 93 V HA -0.340 3.779 4.120 -0.002 0.000 0.255 93 V C 2.711 178.812 176.094 0.012 0.000 1.071 93 V CA 2.122 64.428 62.300 0.011 0.000 1.050 93 V CB -1.141 30.690 31.823 0.013 0.000 0.654 93 V HN 0.421 nan 8.190 nan 0.000 0.448 94 R N 0.359 120.864 120.500 0.009 0.000 2.154 94 R HA -0.237 4.102 4.340 -0.002 0.000 0.248 94 R C 2.145 178.452 176.300 0.011 0.000 1.155 94 R CA 1.926 58.032 56.100 0.010 0.000 0.979 94 R CB -0.390 29.913 30.300 0.006 0.000 0.869 94 R HN 0.880 nan 8.270 nan 0.000 0.452 95 E N 0.542 120.746 120.200 0.008 0.000 2.474 95 E HA -0.083 4.266 4.350 -0.002 0.000 0.194 95 E C 1.316 177.921 176.600 0.009 0.000 1.041 95 E CA 0.265 56.669 56.400 0.007 0.000 0.874 95 E CB 0.183 29.884 29.700 0.001 0.000 0.914 95 E HN 0.432 nan 8.360 nan 0.000 0.498 96 R N 0.287 120.794 120.500 0.011 0.000 2.469 96 R HA 0.279 4.618 4.340 -0.002 0.000 0.250 96 R C 0.229 176.546 176.300 0.028 0.000 0.909 96 R CA -0.448 55.660 56.100 0.013 0.000 1.050 96 R CB 0.058 30.359 30.300 0.002 0.000 1.256 96 R HN 0.050 nan 8.270 nan 0.000 0.550 97 L N 2.308 123.549 121.223 0.031 0.000 2.276 97 L HA 0.480 4.819 4.340 -0.002 0.000 0.286 97 L C -1.093 175.803 176.870 0.044 0.000 1.024 97 L CA -0.654 54.209 54.840 0.039 0.000 0.826 97 L CB 1.254 43.333 42.059 0.032 0.000 1.211 97 L HN 0.057 nan 8.230 nan 0.000 0.422 98 L N 5.416 126.674 121.223 0.057 0.000 2.332 98 L HA 0.706 5.045 4.340 -0.002 0.000 0.269 98 L C -0.811 176.091 176.870 0.054 0.000 1.016 98 L CA -1.062 53.812 54.840 0.057 0.000 0.809 98 L CB 1.797 43.896 42.059 0.067 0.000 1.280 98 L HN 0.621 nan 8.230 nan 0.000 0.447 99 L N -1.324 119.931 121.223 0.054 0.000 2.469 99 L HA 0.630 4.969 4.340 -0.002 0.000 0.256 99 L C -0.442 176.466 176.870 0.062 0.000 1.006 99 L CA -0.610 54.263 54.840 0.054 0.000 0.832 99 L CB 1.693 43.779 42.059 0.044 0.000 1.421 99 L HN 0.370 nan 8.230 nan 0.000 0.410 100 S N -0.247 115.490 115.700 0.061 0.000 2.513 100 S HA 0.272 4.740 4.470 -0.002 0.000 0.276 100 S C 0.961 175.596 174.600 0.058 0.000 1.254 100 S CA 0.191 58.431 58.200 0.067 0.000 1.053 100 S CB 0.554 63.795 63.200 0.069 0.000 0.958 100 S HN 0.905 nan 8.310 nan 0.000 0.491 101 E N 4.119 124.367 120.200 0.081 0.000 2.333 101 E HA -0.077 4.272 4.350 -0.002 0.000 0.198 101 E C 1.566 178.153 176.600 -0.021 0.000 1.007 101 E CA 1.081 57.504 56.400 0.038 0.000 0.845 101 E CB -0.210 29.588 29.700 0.164 0.000 0.766 101 E HN 0.644 nan 8.360 nan 0.000 0.507 102 A N 1.051 123.885 122.820 0.023 0.000 2.123 102 A HA 0.056 4.375 4.320 -0.002 0.000 0.214 102 A C 1.113 178.705 177.584 0.014 0.000 1.152 102 A CA -0.055 51.994 52.037 0.020 0.000 0.728 102 A CB -0.355 18.672 19.000 0.046 0.000 0.814 102 A HN 0.405 nan 8.150 nan 0.000 0.464 103 C N 1.604 120.912 119.300 0.013 0.000 2.538 103 C HA 0.239 4.698 4.460 -0.002 0.000 0.408 103 C C -2.124 172.855 174.990 -0.018 0.000 1.421 103 C CA -0.664 58.355 59.018 0.002 0.000 1.642 103 C CB -0.466 27.276 27.740 0.004 0.000 2.553 103 C HN 0.365 nan 8.230 nan 0.000 0.604 104 P HA 0.319 nan 4.420 nan 0.000 0.275 104 P C -0.676 176.601 177.300 -0.039 0.000 1.228 104 P CA -0.048 63.025 63.100 -0.045 0.000 0.786 104 P CB 0.444 32.070 31.700 -0.124 0.000 0.927 105 L N 3.244 124.484 121.223 0.028 0.000 2.307 105 L HA 0.439 4.778 4.340 -0.002 0.000 0.282 105 L C 0.301 177.216 176.870 0.074 0.000 1.051 105 L CA -0.497 54.374 54.840 0.052 0.000 0.804 105 L CB 0.637 42.769 42.059 0.122 0.000 1.197 105 L HN 0.208 nan 8.230 nan 0.000 0.431 106 I N 4.759 125.352 120.570 0.038 0.000 2.306 106 I HA 0.305 4.474 4.170 -0.002 0.000 0.288 106 I C -0.187 175.961 176.117 0.052 0.000 1.036 106 I CA -0.167 61.189 61.300 0.093 0.000 1.221 106 I CB 0.671 38.701 38.000 0.049 0.000 1.385 106 I HN 0.404 nan 8.210 nan 0.000 0.472 107 L N 4.618 125.796 121.223 -0.074 0.000 2.331 107 L HA 0.408 4.746 4.340 -0.002 0.000 0.268 107 L C 1.155 177.759 176.870 -0.443 0.000 1.015 107 L CA -0.804 53.844 54.840 -0.320 0.000 0.807 107 L CB 0.974 42.793 42.059 -0.399 0.000 1.293 107 L HN 0.414 nan 8.230 nan 0.000 0.451 108 D N 0.193 120.453 120.400 -0.234 0.000 2.200 108 D HA -0.271 4.368 4.640 -0.002 0.000 0.192 108 D C 1.824 178.051 176.300 -0.122 0.000 1.008 108 D CA 2.188 56.120 54.000 -0.114 0.000 0.872 108 D CB -0.176 40.623 40.800 -0.003 0.000 0.923 108 D HN 0.655 nan 8.370 nan 0.000 0.447 109 Y N -1.152 119.100 120.300 -0.080 0.000 2.333 109 Y HA -0.076 4.473 4.550 -0.002 0.000 0.290 109 Y C 2.192 177.998 175.900 -0.155 0.000 1.144 109 Y CA 1.273 59.305 58.100 -0.114 0.000 1.228 109 Y CB -1.283 37.120 38.460 -0.095 0.000 0.985 109 Y HN 0.208 nan 8.280 nan 0.000 0.542 110 H N -0.202 118.686 119.070 -0.303 0.000 2.423 110 H HA -0.073 4.482 4.556 -0.002 0.000 0.297 110 H C 2.103 177.357 175.328 -0.123 0.000 1.075 110 H CA 1.318 57.245 56.048 -0.202 0.000 1.342 110 H CB 0.103 29.716 29.762 -0.248 0.000 1.395 110 H HN 0.291 nan 8.280 nan 0.000 0.530 111 V N 0.673 120.588 119.914 0.002 0.000 2.453 111 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 111 V C 2.574 178.652 176.094 -0.026 0.000 1.048 111 V CA 1.425 63.718 62.300 -0.012 0.000 1.049 111 V CB -0.802 31.016 31.823 -0.009 0.000 0.672 111 V HN 0.532 nan 8.190 nan 0.000 0.457 112 A N 0.287 123.096 122.820 -0.018 0.000 1.858 112 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 112 A C 2.231 179.763 177.584 -0.086 0.000 1.190 112 A CA 1.838 53.858 52.037 -0.030 0.000 0.617 112 A CB -0.605 18.402 19.000 0.013 0.000 0.827 112 A HN 0.475 nan 8.150 nan 0.000 0.443 113 L N -0.478 120.700 121.223 -0.073 0.000 1.990 113 L HA -0.250 4.088 4.340 -0.002 0.000 0.213 113 L C 2.532 179.313 176.870 -0.147 0.000 1.072 113 L CA 1.810 56.570 54.840 -0.133 0.000 0.755 113 L CB -0.772 41.255 42.059 -0.052 0.000 0.889 113 L HN 0.415 nan 8.230 nan 0.000 0.432 114 D N 0.258 120.613 120.400 -0.074 0.000 2.106 114 D HA -0.206 4.433 4.640 -0.002 0.000 0.191 114 D C 1.871 178.119 176.300 -0.087 0.000 0.997 114 D CA 1.629 55.590 54.000 -0.064 0.000 0.834 114 D CB -0.106 40.667 40.800 -0.045 0.000 0.956 114 D HN 0.234 nan 8.370 nan 0.000 0.448 115 N N 0.481 119.128 118.700 -0.089 0.000 2.058 115 N HA -0.105 4.633 4.740 -0.002 0.000 0.191 115 N C 1.808 177.244 175.510 -0.122 0.000 1.037 115 N CA 1.694 54.694 53.050 -0.083 0.000 0.848 115 N CB -0.907 37.542 38.487 -0.064 0.000 1.021 115 N HN 0.260 nan 8.380 nan 0.000 0.422 116 A N 1.907 124.598 122.820 -0.215 0.000 1.892 116 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 116 A C 2.231 179.616 177.584 -0.331 0.000 1.188 116 A CA 1.448 53.277 52.037 -0.346 0.000 0.631 116 A CB -0.428 18.155 19.000 -0.695 0.000 0.822 116 A HN 0.254 nan 8.150 nan 0.000 0.447 117 R N -1.018 119.282 120.500 -0.333 0.000 2.066 117 R HA -0.123 4.216 4.340 -0.002 0.000 0.232 117 R C 2.172 178.474 176.300 0.004 0.000 1.131 117 R CA 1.437 57.492 56.100 -0.075 0.000 0.955 117 R CB -0.438 29.843 30.300 -0.032 0.000 0.851 117 R HN 0.589 nan 8.270 nan 0.000 0.432 118 E N 1.334 121.515 120.200 -0.033 0.000 2.160 118 E HA -0.185 4.163 4.350 -0.002 0.000 0.195 118 E C 1.854 178.458 176.600 0.006 0.000 0.991 118 E CA 1.428 57.821 56.400 -0.011 0.000 0.810 118 E CB 0.031 29.717 29.700 -0.023 0.000 0.742 118 E HN 0.166 nan 8.360 nan 0.000 0.466 119 K N -0.780 119.620 120.400 0.000 0.000 2.116 119 K HA 0.009 4.328 4.320 -0.002 0.000 0.203 119 K C 2.012 178.640 176.600 0.045 0.000 1.052 119 K CA 0.869 57.165 56.287 0.015 0.000 0.952 119 K CB -0.135 32.368 32.500 0.005 0.000 0.729 119 K HN 0.157 nan 8.250 nan 0.000 0.446 120 A N 1.675 124.547 122.820 0.085 0.000 1.940 120 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 120 A C 1.978 179.616 177.584 0.090 0.000 1.176 120 A CA 1.285 53.402 52.037 0.132 0.000 0.631 120 A CB -0.472 18.702 19.000 0.290 0.000 0.814 120 A HN 0.309 nan 8.150 nan 0.000 0.446 121 R N -0.994 119.550 120.500 0.074 0.000 2.241 121 R HA 0.016 4.355 4.340 -0.002 0.000 0.224 121 R C 1.778 178.106 176.300 0.046 0.000 1.101 121 R CA 0.520 56.653 56.100 0.054 0.000 0.995 121 R CB -0.551 29.770 30.300 0.036 0.000 0.870 121 R HN 0.689 nan 8.270 nan 0.000 0.463 122 G N 0.341 109.165 108.800 0.040 0.000 2.646 122 G HA2 -0.478 3.481 3.960 -0.002 0.000 0.324 122 G HA3 -0.478 3.481 3.960 -0.002 0.000 0.324 122 G C 0.933 175.852 174.900 0.032 0.000 1.195 122 G CA 0.743 45.862 45.100 0.031 0.000 0.976 122 G HN 0.447 nan 8.290 nan 0.000 0.546 123 A N 0.598 123.438 122.820 0.033 0.000 2.016 123 A HA 0.275 4.593 4.320 -0.002 0.000 0.217 123 A C 1.973 179.589 177.584 0.054 0.000 1.162 123 A CA 2.208 54.266 52.037 0.034 0.000 0.662 123 A CB -0.339 18.677 19.000 0.027 0.000 0.812 123 A HN 1.239 nan 8.150 nan 0.000 0.450 124 K N 0.238 120.680 120.400 0.071 0.000 2.504 124 K HA 0.554 4.873 4.320 -0.002 0.000 0.199 124 K C 0.475 177.155 176.600 0.133 0.000 1.028 124 K CA 0.315 56.675 56.287 0.121 0.000 1.164 124 K CB -0.323 32.242 32.500 0.110 0.000 0.877 124 K HN 0.232 nan 8.250 nan 0.000 0.508 125 A N 1.164 124.039 122.820 0.092 0.000 2.555 125 A HA 0.057 4.376 4.320 -0.002 0.000 0.233 125 A C 1.019 178.684 177.584 0.134 0.000 1.060 125 A CA -0.150 51.930 52.037 0.073 0.000 0.759 125 A CB -0.133 18.894 19.000 0.044 0.000 0.995 125 A HN 0.478 nan 8.150 nan 0.000 0.506 126 I N 1.142 121.758 120.570 0.077 0.000 2.617 126 I HA 0.025 4.193 4.170 -0.002 0.000 0.256 126 I C 1.746 177.918 176.117 0.093 0.000 1.167 126 I CA 1.193 62.556 61.300 0.105 0.000 1.469 126 I CB -0.426 37.558 38.000 -0.027 0.000 1.098 126 I HN 1.009 nan 8.210 nan 0.000 0.436 127 G N 2.600 111.425 108.800 0.042 0.000 2.212 127 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.255 127 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.255 127 G C 0.384 175.283 174.900 -0.001 0.000 1.062 127 G CA 0.323 45.431 45.100 0.015 0.000 0.815 127 G HN 0.445 nan 8.290 nan 0.000 0.497 128 T N -2.525 112.024 114.554 -0.009 0.000 2.802 128 T HA 0.459 4.808 4.350 -0.002 0.000 0.305 128 T C 1.792 176.471 174.700 -0.034 0.000 1.053 128 T CA 0.852 62.938 62.100 -0.024 0.000 1.058 128 T CB 1.140 69.989 68.868 -0.032 0.000 0.988 128 T HN 1.150 nan 8.240 nan 0.000 0.539 129 T N -2.644 111.880 114.554 -0.050 0.000 3.215 129 T HA 0.297 4.646 4.350 -0.002 0.000 0.254 129 T C 1.697 176.348 174.700 -0.082 0.000 1.149 129 T CA 0.112 62.174 62.100 -0.064 0.000 1.042 129 T CB -1.078 67.739 68.868 -0.084 0.000 0.966 129 T HN 1.673 nan 8.240 nan 0.000 0.534 130 G N 2.168 110.924 108.800 -0.073 0.000 2.258 130 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.274 130 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.274 130 G C 0.951 175.793 174.900 -0.096 0.000 1.021 130 G CA 0.198 45.256 45.100 -0.070 0.000 0.798 130 G HN 0.487 nan 8.290 nan 0.000 0.507 131 R N -0.199 120.203 120.500 -0.165 0.000 2.334 131 R HA 0.301 4.640 4.340 -0.002 0.000 0.216 131 R C 1.924 178.123 176.300 -0.169 0.000 0.905 131 R CA 0.764 56.694 56.100 -0.284 0.000 1.064 131 R CB -0.186 29.699 30.300 -0.692 0.000 1.046 131 R HN 1.431 nan 8.270 nan 0.000 0.508 132 G N 1.685 110.425 108.800 -0.099 0.000 2.147 132 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.244 132 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.244 132 G C 0.847 175.691 174.900 -0.094 0.000 1.005 132 G CA 0.236 45.304 45.100 -0.054 0.000 0.713 132 G HN 0.209 nan 8.290 nan 0.000 0.515 133 I N 0.778 121.295 120.570 -0.088 0.000 2.226 133 I HA -0.062 4.106 4.170 -0.002 0.000 0.245 133 I C 2.926 179.075 176.117 0.053 0.000 1.100 133 I CA 1.988 63.266 61.300 -0.036 0.000 1.374 133 I CB -1.749 36.270 38.000 0.032 0.000 1.057 133 I HN 0.269 nan 8.210 nan 0.000 0.413 134 G N 2.461 111.287 108.800 0.043 0.000 2.511 134 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.216 134 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.216 134 G C -0.428 174.498 174.900 0.044 0.000 1.218 134 G CA 0.759 45.901 45.100 0.069 0.000 0.788 134 G HN 0.299 nan 8.290 nan 0.000 0.560 135 P HA -0.033 nan 4.420 nan 0.000 0.219 135 P C 2.045 179.207 177.300 -0.231 0.000 1.146 135 P CA 1.805 64.898 63.100 -0.012 0.000 0.808 135 P CB -0.083 31.661 31.700 0.072 0.000 0.779 136 A N -1.533 120.981 122.820 -0.509 0.000 1.855 136 A HA -0.202 4.117 4.320 -0.002 0.000 0.215 136 A C 1.989 179.400 177.584 -0.288 0.000 1.191 136 A CA 1.342 52.955 52.037 -0.707 0.000 0.613 136 A CB -1.873 16.746 19.000 -0.636 0.000 0.829 136 A HN 0.103 nan 8.150 nan 0.000 0.442 137 Y N 0.058 120.285 120.300 -0.120 0.000 2.274 137 Y HA -0.151 4.397 4.550 -0.002 0.000 0.290 137 Y C 2.454 178.353 175.900 -0.002 0.000 1.145 137 Y CA 1.519 59.596 58.100 -0.038 0.000 1.203 137 Y CB -0.255 38.194 38.460 -0.018 0.000 0.984 137 Y HN 0.481 nan 8.280 nan 0.000 0.533 138 E N 0.164 120.455 120.200 0.152 0.000 2.017 138 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 138 E C 1.581 178.264 176.600 0.139 0.000 0.997 138 E CA 1.561 58.044 56.400 0.139 0.000 0.804 138 E CB -0.052 29.733 29.700 0.141 0.000 0.757 138 E HN 0.378 nan 8.360 nan 0.000 0.448 139 D N 0.380 120.875 120.400 0.157 0.000 2.133 139 D HA -0.207 4.432 4.640 -0.002 0.000 0.195 139 D C 1.800 178.167 176.300 0.112 0.000 0.997 139 D CA 1.195 55.310 54.000 0.191 0.000 0.840 139 D CB -0.221 40.776 40.800 0.329 0.000 0.947 139 D HN 0.148 nan 8.370 nan 0.000 0.452 140 K N 0.676 121.125 120.400 0.080 0.000 1.987 140 K HA -0.159 4.160 4.320 -0.002 0.000 0.216 140 K C 2.057 178.704 176.600 0.077 0.000 1.051 140 K CA 1.303 57.631 56.287 0.068 0.000 0.942 140 K CB -0.645 31.895 32.500 0.065 0.000 0.722 140 K HN -0.021 nan 8.250 nan 0.000 0.444 141 V N 1.411 121.384 119.914 0.099 0.000 2.469 141 V HA -0.242 3.877 4.120 -0.002 0.000 0.251 141 V C 2.345 178.472 176.094 0.056 0.000 1.064 141 V CA 2.088 64.436 62.300 0.080 0.000 1.066 141 V CB -0.573 31.303 31.823 0.089 0.000 0.667 141 V HN 0.593 nan 8.190 nan 0.000 0.461 142 A N -1.117 121.737 122.820 0.057 0.000 2.168 142 A HA -0.066 4.253 4.320 -0.002 0.000 0.215 142 A C 1.458 179.045 177.584 0.005 0.000 1.152 142 A CA 0.911 52.965 52.037 0.028 0.000 0.716 142 A CB -0.344 18.673 19.000 0.029 0.000 0.794 142 A HN 0.640 nan 8.150 nan 0.000 0.465 143 R N -2.529 117.981 120.500 0.018 0.000 3.872 143 R HA -0.215 4.123 4.340 -0.002 0.000 0.341 143 R C 0.968 177.260 176.300 -0.014 0.000 1.172 143 R CA 1.317 57.421 56.100 0.007 0.000 0.901 143 R CB -1.918 28.382 30.300 -0.000 0.000 1.422 143 R HN 0.834 nan 8.270 nan 0.000 0.523 144 R N -1.095 119.394 120.500 -0.017 0.000 2.446 144 R HA 0.220 4.559 4.340 -0.002 0.000 0.254 144 R C 0.896 177.200 176.300 0.006 0.000 0.918 144 R CA 0.329 56.397 56.100 -0.053 0.000 1.069 144 R CB 0.570 30.781 30.300 -0.149 0.000 1.194 144 R HN 0.089 nan 8.270 nan 0.000 0.534 145 G N 1.473 110.314 108.800 0.069 0.000 2.606 145 G HA2 0.384 4.343 3.960 -0.002 0.000 0.252 145 G HA3 0.384 4.343 3.960 -0.002 0.000 0.252 145 G C -0.602 174.361 174.900 0.106 0.000 1.206 145 G CA -0.681 44.501 45.100 0.137 0.000 0.861 145 G HN 0.052 nan 8.290 nan 0.000 0.561 146 L N 0.588 121.904 121.223 0.156 0.000 2.307 146 L HA 0.514 4.853 4.340 -0.002 0.000 0.282 146 L C 0.772 177.721 176.870 0.132 0.000 1.051 146 L CA -0.546 54.387 54.840 0.155 0.000 0.804 146 L CB 1.302 43.494 42.059 0.222 0.000 1.197 146 L HN 0.481 nan 8.230 nan 0.000 0.431 147 R N 1.640 122.194 120.500 0.090 0.000 2.902 147 R HA 0.403 4.742 4.340 -0.002 0.000 0.258 147 R C 0.786 177.060 176.300 -0.044 0.000 1.071 147 R CA -0.976 55.134 56.100 0.017 0.000 1.024 147 R CB 1.566 31.858 30.300 -0.013 0.000 1.184 147 R HN 0.300 nan 8.270 nan 0.000 0.492 148 V N 1.090 120.945 119.914 -0.098 0.000 2.252 148 V HA -0.242 3.877 4.120 -0.002 0.000 0.249 148 V C 2.240 178.054 176.094 -0.466 0.000 1.056 148 V CA 2.566 64.754 62.300 -0.186 0.000 1.022 148 V CB -0.861 30.896 31.823 -0.109 0.000 0.641 148 V HN 1.127 nan 8.190 nan 0.000 0.445 149 G N -0.818 107.600 108.800 -0.637 0.000 2.537 149 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.220 149 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.220 149 G C 1.189 175.472 174.900 -1.028 0.000 1.111 149 G CA 0.910 45.118 45.100 -1.487 0.000 0.748 149 G HN 0.526 nan 8.290 nan 0.000 0.564 150 D N 0.337 120.503 120.400 -0.390 0.000 2.224 150 D HA -0.017 4.621 4.640 -0.002 0.000 0.205 150 D C 2.461 178.735 176.300 -0.043 0.000 0.965 150 D CA 0.295 54.269 54.000 -0.043 0.000 0.852 150 D CB 0.040 40.999 40.800 0.264 0.000 0.947 150 D HN 0.335 nan 8.370 nan 0.000 0.494 151 L N 0.253 121.286 121.223 -0.318 0.000 2.549 151 L HA -0.088 4.250 4.340 -0.002 0.000 0.229 151 L C 1.889 178.765 176.870 0.011 0.000 1.158 151 L CA 0.034 54.668 54.840 -0.343 0.000 0.842 151 L CB -0.342 41.489 42.059 -0.380 0.000 0.952 151 L HN -0.068 nan 8.230 nan 0.000 0.452 152 F N -0.241 119.692 119.950 -0.028 0.000 2.269 152 F HA -0.122 4.403 4.527 -0.002 0.000 0.301 152 F C 1.333 177.140 175.800 0.012 0.000 1.082 152 F CA 0.621 58.618 58.000 -0.005 0.000 1.360 152 F CB -0.420 38.589 39.000 0.014 0.000 1.041 152 F HN 0.075 nan 8.300 nan 0.000 0.512 153 D N -0.143 120.387 120.400 0.217 0.000 2.420 153 D HA 0.109 4.748 4.640 -0.002 0.000 0.255 153 D C 0.790 177.184 176.300 0.156 0.000 1.185 153 D CA -0.087 54.008 54.000 0.158 0.000 0.904 153 D CB 0.988 41.878 40.800 0.150 0.000 1.102 153 D HN 0.060 nan 8.370 nan 0.000 0.534 154 K N 1.705 122.175 120.400 0.117 0.000 2.074 154 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 154 K C 1.448 178.160 176.600 0.186 0.000 1.048 154 K CA 1.140 57.504 56.287 0.129 0.000 0.926 154 K CB 0.413 32.958 32.500 0.074 0.000 0.713 154 K HN 0.512 nan 8.250 nan 0.000 0.444 155 E N 0.096 120.379 120.200 0.138 0.000 2.031 155 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 155 E C 2.227 178.906 176.600 0.132 0.000 0.994 155 E CA 1.899 58.373 56.400 0.124 0.000 0.800 155 E CB -0.203 29.549 29.700 0.086 0.000 0.752 155 E HN 0.480 nan 8.360 nan 0.000 0.447 156 T N -0.757 113.876 114.554 0.131 0.000 2.951 156 T HA -0.142 4.206 4.350 -0.002 0.000 0.268 156 T C 1.753 176.531 174.700 0.130 0.000 1.073 156 T CA 0.590 62.755 62.100 0.107 0.000 1.134 156 T CB -0.410 68.512 68.868 0.090 0.000 0.884 156 T HN 0.118 nan 8.240 nan 0.000 0.479 157 F N 2.882 122.863 119.950 0.052 0.000 2.075 157 F HA 0.115 4.641 4.527 -0.002 0.000 0.297 157 F C 2.666 178.519 175.800 0.088 0.000 1.113 157 F CA 1.126 59.159 58.000 0.054 0.000 1.218 157 F CB -0.954 38.073 39.000 0.044 0.000 0.984 157 F HN 0.253 nan 8.300 nan 0.000 0.472 158 A N 0.189 123.129 122.820 0.201 0.000 1.917 158 A HA -0.264 4.054 4.320 -0.002 0.000 0.219 158 A C 2.079 179.728 177.584 0.108 0.000 1.182 158 A CA 2.160 54.309 52.037 0.186 0.000 0.633 158 A CB -0.987 18.166 19.000 0.256 0.000 0.819 158 A HN 0.636 nan 8.150 nan 0.000 0.448 159 E N -0.242 119.978 120.200 0.032 0.000 2.047 159 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 159 E C 2.087 178.625 176.600 -0.104 0.000 0.987 159 E CA 1.422 57.800 56.400 -0.037 0.000 0.799 159 E CB -0.200 29.489 29.700 -0.019 0.000 0.752 159 E HN 0.616 nan 8.360 nan 0.000 0.449 160 K N 0.586 120.911 120.400 -0.126 0.000 2.103 160 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 160 K C 2.216 178.686 176.600 -0.217 0.000 1.048 160 K CA 0.888 57.075 56.287 -0.167 0.000 0.930 160 K CB -0.168 32.230 32.500 -0.168 0.000 0.716 160 K HN 0.025 nan 8.250 nan 0.000 0.444 161 L N 1.652 122.702 121.223 -0.287 0.000 2.093 161 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 161 L C 2.173 179.031 176.870 -0.021 0.000 1.085 161 L CA 1.775 56.505 54.840 -0.184 0.000 0.755 161 L CB -0.344 41.568 42.059 -0.246 0.000 0.904 161 L HN -0.063 nan 8.230 nan 0.000 0.435 162 K N 0.594 120.922 120.400 -0.121 0.000 1.978 162 K HA -0.243 4.075 4.320 -0.002 0.000 0.214 162 K C 2.034 178.441 176.600 -0.322 0.000 1.049 162 K CA 2.251 58.193 56.287 -0.574 0.000 0.939 162 K CB -0.503 31.548 32.500 -0.749 0.000 0.721 162 K HN 0.675 nan 8.250 nan 0.000 0.441 163 E N -0.090 119.968 120.200 -0.235 0.000 2.110 163 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 163 E C 2.027 178.526 176.600 -0.169 0.000 0.988 163 E CA 1.426 57.720 56.400 -0.176 0.000 0.804 163 E CB -0.588 29.024 29.700 -0.146 0.000 0.745 163 E HN 0.145 nan 8.360 nan 0.000 0.458 164 V N 0.938 120.728 119.914 -0.206 0.000 2.358 164 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 164 V C 2.298 178.184 176.094 -0.347 0.000 1.047 164 V CA 1.826 63.959 62.300 -0.277 0.000 1.035 164 V CB -0.237 31.440 31.823 -0.243 0.000 0.658 164 V HN 0.356 nan 8.190 nan 0.000 0.452 165 M N -0.754 118.646 119.600 -0.333 0.000 2.159 165 M HA -0.207 4.271 4.480 -0.002 0.000 0.263 165 M C 2.100 178.309 176.300 -0.152 0.000 1.063 165 M CA 2.115 57.206 55.300 -0.349 0.000 1.110 165 M CB -0.595 31.906 32.600 -0.165 0.000 1.374 165 M HN 0.444 nan 8.290 nan 0.000 0.411 166 E N -0.255 119.872 120.200 -0.121 0.000 2.049 166 E HA -0.266 4.083 4.350 -0.002 0.000 0.198 166 E C 1.829 178.431 176.600 0.003 0.000 1.007 166 E CA 1.836 58.204 56.400 -0.054 0.000 0.809 166 E CB -0.321 29.332 29.700 -0.078 0.000 0.749 166 E HN 0.480 nan 8.360 nan 0.000 0.450 167 Y N 0.913 121.109 120.300 -0.174 0.000 2.053 167 Y HA -0.315 4.234 4.550 -0.002 0.000 0.277 167 Y C 2.094 177.959 175.900 -0.058 0.000 1.159 167 Y CA 2.427 60.421 58.100 -0.175 0.000 1.125 167 Y CB -0.478 37.787 38.460 -0.325 0.000 0.969 167 Y HN 0.179 nan 8.280 nan 0.000 0.492 168 H N -0.901 118.191 119.070 0.037 0.000 2.389 168 H HA -0.139 4.415 4.556 -0.002 0.000 0.299 168 H C 1.983 177.314 175.328 0.006 0.000 1.081 168 H CA 0.952 56.996 56.048 -0.008 0.000 1.345 168 H CB -0.056 29.712 29.762 0.011 0.000 1.393 168 H HN 0.340 nan 8.280 nan 0.000 0.520 169 N N 0.491 119.262 118.700 0.119 0.000 2.188 169 N HA -0.155 4.584 4.740 -0.002 0.000 0.184 169 N C 1.651 177.217 175.510 0.093 0.000 1.018 169 N CA 0.748 53.856 53.050 0.097 0.000 0.858 169 N CB -0.369 38.156 38.487 0.062 0.000 0.989 169 N HN 0.253 nan 8.380 nan 0.000 0.426 170 F N 2.169 122.091 119.950 -0.046 0.000 2.095 170 F HA -0.240 4.285 4.527 -0.002 0.000 0.298 170 F C 2.669 178.456 175.800 -0.021 0.000 1.104 170 F CA 1.738 59.704 58.000 -0.056 0.000 1.232 170 F CB -0.253 38.675 39.000 -0.120 0.000 0.987 170 F HN 0.105 nan 8.300 nan 0.000 0.475 171 Q N 0.261 120.175 119.800 0.189 0.000 2.079 171 Q HA -0.184 4.155 4.340 -0.002 0.000 0.200 171 Q C 2.268 178.446 176.000 0.296 0.000 0.974 171 Q CA 1.888 57.808 55.803 0.195 0.000 0.840 171 Q CB -0.266 28.579 28.738 0.179 0.000 0.898 171 Q HN 0.567 nan 8.270 nan 0.000 0.430 172 L N 0.317 121.694 121.223 0.258 0.000 2.046 172 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 172 L C 2.542 179.501 176.870 0.148 0.000 1.077 172 L CA 1.286 56.276 54.840 0.250 0.000 0.747 172 L CB -0.514 41.627 42.059 0.137 0.000 0.896 172 L HN 0.300 nan 8.230 nan 0.000 0.432 173 V N -3.173 116.760 119.914 0.032 0.000 2.300 173 V HA -0.043 4.076 4.120 -0.002 0.000 0.241 173 V C 2.097 178.128 176.094 -0.105 0.000 1.034 173 V CA 1.334 63.608 62.300 -0.043 0.000 1.021 173 V CB -0.758 31.013 31.823 -0.086 0.000 0.662 173 V HN 0.335 nan 8.190 nan 0.000 0.458 174 N N -0.438 118.116 118.700 -0.243 0.000 2.106 174 N HA -0.111 4.627 4.740 -0.002 0.000 0.188 174 N C 1.832 177.268 175.510 -0.125 0.000 1.029 174 N CA 2.263 55.136 53.050 -0.294 0.000 0.848 174 N CB -0.434 37.638 38.487 -0.692 0.000 1.007 174 N HN 0.718 nan 8.380 nan 0.000 0.423 175 Y N 0.246 120.420 120.300 -0.209 0.000 2.205 175 Y HA -0.023 4.526 4.550 -0.002 0.000 0.292 175 Y C 1.674 177.414 175.900 -0.265 0.000 1.119 175 Y CA 1.142 59.088 58.100 -0.257 0.000 1.117 175 Y CB -0.531 37.712 38.460 -0.362 0.000 1.037 175 Y HN -0.080 nan 8.280 nan 0.000 0.510 176 Y N 0.766 121.070 120.300 0.007 0.000 2.561 176 Y HA 0.056 4.605 4.550 -0.002 0.000 0.291 176 Y C 0.651 176.496 175.900 -0.092 0.000 1.141 176 Y CA 0.605 58.658 58.100 -0.078 0.000 1.303 176 Y CB -0.054 38.430 38.460 0.041 0.000 1.015 176 Y HN -0.070 nan 8.280 nan 0.000 0.547 177 K N -0.792 119.629 120.400 0.035 0.000 3.096 177 K HA -0.175 4.144 4.320 -0.002 0.000 0.266 177 K C -0.180 176.437 176.600 0.029 0.000 1.043 177 K CA 0.832 57.116 56.287 -0.004 0.000 0.758 177 K CB -1.921 30.554 32.500 -0.042 0.000 1.260 177 K HN 0.336 nan 8.250 nan 0.000 0.481 178 A N 0.095 122.954 122.820 0.065 0.000 2.309 178 A HA 0.618 4.937 4.320 -0.002 0.000 0.317 178 A C 0.092 177.695 177.584 0.032 0.000 1.134 178 A CA -0.656 51.409 52.037 0.047 0.000 0.866 178 A CB 0.802 19.835 19.000 0.056 0.000 1.329 178 A HN 0.127 nan 8.150 nan 0.000 0.477 179 E N 0.462 120.675 120.200 0.022 0.000 2.392 179 E HA 0.352 4.701 4.350 -0.002 0.000 0.264 179 E C 0.360 176.980 176.600 0.034 0.000 1.024 179 E CA 0.317 56.730 56.400 0.022 0.000 0.903 179 E CB 1.060 30.771 29.700 0.018 0.000 0.963 179 E HN 0.696 nan 8.360 nan 0.000 0.432 180 A N 2.755 125.595 122.820 0.034 0.000 2.322 180 A HA 0.337 4.656 4.320 -0.002 0.000 0.269 180 A C -0.114 177.506 177.584 0.059 0.000 1.094 180 A CA -0.588 51.477 52.037 0.048 0.000 0.807 180 A CB 0.697 19.719 19.000 0.038 0.000 1.047 180 A HN 0.348 nan 8.150 nan 0.000 0.487 181 V N 2.161 122.124 119.914 0.082 0.000 2.407 181 V HA 0.171 4.290 4.120 -0.002 0.000 0.278 181 V C -0.055 176.102 176.094 0.105 0.000 1.037 181 V CA -0.472 61.889 62.300 0.102 0.000 0.900 181 V CB 1.303 33.223 31.823 0.161 0.000 0.983 181 V HN 0.950 nan 8.190 nan 0.000 0.459 182 D N 2.694 123.149 120.400 0.092 0.000 2.358 182 D HA 0.023 4.661 4.640 -0.002 0.000 0.258 182 D C 0.688 177.060 176.300 0.119 0.000 1.223 182 D CA 0.168 54.226 54.000 0.097 0.000 0.886 182 D CB 0.500 41.339 40.800 0.064 0.000 1.120 182 D HN 0.560 nan 8.370 nan 0.000 0.482 183 Y N 3.863 124.181 120.300 0.031 0.000 2.070 183 Y HA -0.319 4.229 4.550 -0.002 0.000 0.280 183 Y C 2.079 178.005 175.900 0.044 0.000 1.148 183 Y CA 2.026 60.143 58.100 0.027 0.000 1.125 183 Y CB -0.155 38.304 38.460 -0.001 0.000 0.975 183 Y HN 0.477 nan 8.280 nan 0.000 0.492 184 Q N 1.195 120.919 119.800 -0.126 0.000 2.152 184 Q HA -0.265 4.074 4.340 -0.002 0.000 0.206 184 Q C 2.257 178.154 176.000 -0.170 0.000 0.985 184 Q CA 2.425 58.104 55.803 -0.206 0.000 0.863 184 Q CB -0.403 28.336 28.738 0.000 0.000 0.904 184 Q HN 0.610 nan 8.270 nan 0.000 0.422 185 K N -1.180 119.172 120.400 -0.081 0.000 2.031 185 K HA -0.069 4.250 4.320 -0.002 0.000 0.205 185 K C 1.844 178.414 176.600 -0.049 0.000 1.049 185 K CA 1.281 57.541 56.287 -0.045 0.000 0.939 185 K CB -0.024 32.472 32.500 -0.006 0.000 0.717 185 K HN 0.137 nan 8.250 nan 0.000 0.438 186 V N 1.964 121.852 119.914 -0.043 0.000 2.407 186 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 186 V C 2.315 178.398 176.094 -0.019 0.000 1.055 186 V CA 1.529 63.832 62.300 0.004 0.000 1.049 186 V CB -0.477 31.402 31.823 0.092 0.000 0.662 186 V HN 0.375 nan 8.190 nan 0.000 0.455 187 L N 0.486 121.614 121.223 -0.158 0.000 1.994 187 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 187 L C 2.146 178.987 176.870 -0.049 0.000 1.071 187 L CA 2.130 56.890 54.840 -0.133 0.000 0.745 187 L CB -1.027 40.775 42.059 -0.428 0.000 0.892 187 L HN 0.291 nan 8.230 nan 0.000 0.431 188 D N -0.025 120.329 120.400 -0.076 0.000 2.087 188 D HA -0.204 4.435 4.640 -0.002 0.000 0.192 188 D C 1.800 178.088 176.300 -0.021 0.000 0.993 188 D CA 1.729 55.707 54.000 -0.038 0.000 0.828 188 D CB -0.466 40.312 40.800 -0.036 0.000 0.968 188 D HN 0.391 nan 8.370 nan 0.000 0.448 189 D N 0.070 120.459 120.400 -0.019 0.000 2.133 189 D HA -0.142 4.496 4.640 -0.002 0.000 0.192 189 D C 2.068 178.361 176.300 -0.012 0.000 1.001 189 D CA 1.684 55.677 54.000 -0.013 0.000 0.844 189 D CB -0.735 40.060 40.800 -0.009 0.000 0.944 189 D HN 0.195 nan 8.370 nan 0.000 0.447 190 T N 0.665 115.221 114.554 0.004 0.000 2.674 190 T HA -0.110 4.239 4.350 -0.002 0.000 0.265 190 T C 1.889 176.560 174.700 -0.048 0.000 1.039 190 T CA 0.980 63.076 62.100 -0.006 0.000 1.150 190 T CB -0.140 68.770 68.868 0.069 0.000 0.864 190 T HN 0.063 nan 8.240 nan 0.000 0.427 191 M N 1.296 120.878 119.600 -0.030 0.000 2.267 191 M HA 0.004 4.483 4.480 -0.002 0.000 0.263 191 M C 2.679 178.958 176.300 -0.035 0.000 1.063 191 M CA 0.981 56.256 55.300 -0.041 0.000 1.090 191 M CB -1.469 31.126 32.600 -0.008 0.000 1.392 191 M HN 0.330 nan 8.290 nan 0.000 0.422 192 A N -0.114 122.690 122.820 -0.027 0.000 2.019 192 A HA -0.028 4.291 4.320 -0.002 0.000 0.219 192 A C 1.990 179.558 177.584 -0.026 0.000 1.164 192 A CA 1.923 53.947 52.037 -0.022 0.000 0.644 192 A CB -0.562 18.427 19.000 -0.018 0.000 0.805 192 A HN 0.449 nan 8.150 nan 0.000 0.449 193 V N -5.143 114.748 119.914 -0.037 0.000 3.432 193 V HA 0.562 4.681 4.120 -0.002 0.000 0.298 193 V C 1.932 177.997 176.094 -0.049 0.000 1.464 193 V CA 0.547 62.824 62.300 -0.038 0.000 1.046 193 V CB -0.681 31.120 31.823 -0.037 0.000 0.887 193 V HN 0.421 nan 8.190 nan 0.000 0.441 194 A N 1.568 124.345 122.820 -0.072 0.000 1.915 194 A HA -0.319 4.000 4.320 -0.002 0.000 0.220 194 A C 1.907 179.464 177.584 -0.045 0.000 1.198 194 A CA 2.803 54.783 52.037 -0.095 0.000 0.647 194 A CB -0.877 18.051 19.000 -0.121 0.000 0.825 194 A HN 0.636 nan 8.150 nan 0.000 0.456 195 D N -0.511 119.873 120.400 -0.026 0.000 2.178 195 D HA -0.068 4.571 4.640 -0.002 0.000 0.202 195 D C 1.964 178.263 176.300 -0.002 0.000 0.974 195 D CA 1.285 55.281 54.000 -0.007 0.000 0.841 195 D CB -0.210 40.586 40.800 -0.006 0.000 0.953 195 D HN 0.581 nan 8.370 nan 0.000 0.478 196 I N 0.989 121.554 120.570 -0.009 0.000 2.202 196 I HA -0.218 3.950 4.170 -0.002 0.000 0.242 196 I C 2.446 178.564 176.117 0.001 0.000 1.091 196 I CA 0.459 61.757 61.300 -0.004 0.000 1.368 196 I CB -0.172 37.822 38.000 -0.010 0.000 1.058 196 I HN 0.010 nan 8.210 nan 0.000 0.410 197 L N 0.934 122.153 121.223 -0.008 0.000 1.971 197 L HA -0.238 4.101 4.340 -0.002 0.000 0.215 197 L C 2.992 179.880 176.870 0.032 0.000 1.072 197 L CA 2.935 57.773 54.840 -0.002 0.000 0.758 197 L CB -1.962 40.078 42.059 -0.033 0.000 0.889 197 L HN 0.453 nan 8.230 nan 0.000 0.433 198 T N -2.932 111.653 114.554 0.052 0.000 2.803 198 T HA -0.168 4.180 4.350 -0.002 0.000 0.269 198 T C 2.044 176.791 174.700 0.079 0.000 1.052 198 T CA 1.451 63.625 62.100 0.123 0.000 1.136 198 T CB -0.650 68.314 68.868 0.159 0.000 0.864 198 T HN 0.439 nan 8.240 nan 0.000 0.467 199 S N 2.346 118.071 115.700 0.040 0.000 2.399 199 S HA -0.051 4.418 4.470 -0.002 0.000 0.231 199 S C 1.974 176.591 174.600 0.029 0.000 1.022 199 S CA 1.080 59.294 58.200 0.024 0.000 0.983 199 S CB -0.858 62.350 63.200 0.013 0.000 0.803 199 S HN 0.644 nan 8.310 nan 0.000 0.480 200 M N 1.645 121.267 119.600 0.038 0.000 2.563 200 M HA 0.262 4.741 4.480 -0.002 0.000 0.231 200 M C -0.196 176.137 176.300 0.055 0.000 1.136 200 M CA -0.089 55.235 55.300 0.040 0.000 1.026 200 M CB -0.078 32.543 32.600 0.035 0.000 1.597 200 M HN 0.037 nan 8.290 nan 0.000 0.495 201 V N 1.580 121.538 119.914 0.073 0.000 2.572 201 V HA 0.188 4.306 4.120 -0.002 0.000 0.291 201 V C 0.056 176.192 176.094 0.070 0.000 1.039 201 V CA -0.156 62.203 62.300 0.098 0.000 1.055 201 V CB 1.438 33.373 31.823 0.188 0.000 0.969 201 V HN 0.168 nan 8.190 nan 0.000 0.482 202 V N 3.867 123.822 119.914 0.069 0.000 3.114 202 V HA 0.472 4.591 4.120 -0.002 0.000 0.308 202 V C -0.835 175.291 176.094 0.053 0.000 1.168 202 V CA -0.762 61.567 62.300 0.048 0.000 1.015 202 V CB 2.484 34.329 31.823 0.037 0.000 1.050 202 V HN 0.911 nan 8.190 nan 0.000 0.433 203 D N 3.346 123.770 120.400 0.039 0.000 2.517 203 D HA 0.084 4.722 4.640 -0.002 0.000 0.220 203 D C 1.108 177.422 176.300 0.023 0.000 1.158 203 D CA 0.678 54.703 54.000 0.041 0.000 0.992 203 D CB 1.090 41.910 40.800 0.033 0.000 1.058 203 D HN 0.554 nan 8.370 nan 0.000 0.516 204 V N 2.760 122.691 119.914 0.028 0.000 2.490 204 V HA -0.210 3.909 4.120 -0.002 0.000 0.250 204 V C 1.958 178.058 176.094 0.009 0.000 1.061 204 V CA 2.525 64.828 62.300 0.006 0.000 1.064 204 V CB -0.567 31.270 31.823 0.023 0.000 0.670 204 V HN 0.508 nan 8.190 nan 0.000 0.461 205 S N 0.198 115.921 115.700 0.038 0.000 2.368 205 S HA -0.274 4.195 4.470 -0.002 0.000 0.224 205 S C 1.908 176.526 174.600 0.030 0.000 1.029 205 S CA 1.786 60.016 58.200 0.049 0.000 0.988 205 S CB -0.894 62.341 63.200 0.059 0.000 0.838 205 S HN 0.735 nan 8.310 nan 0.000 0.462 206 D N 1.069 121.481 120.400 0.019 0.000 2.144 206 D HA -0.014 4.625 4.640 -0.002 0.000 0.200 206 D C 1.933 178.222 176.300 -0.019 0.000 0.978 206 D CA 0.902 54.908 54.000 0.009 0.000 0.833 206 D CB -0.439 40.369 40.800 0.013 0.000 0.961 206 D HN 0.421 nan 8.370 nan 0.000 0.470 207 L N 0.095 121.292 121.223 -0.044 0.000 1.970 207 L HA -0.188 4.150 4.340 -0.002 0.000 0.212 207 L C 2.414 179.187 176.870 -0.161 0.000 1.071 207 L CA 1.223 55.997 54.840 -0.110 0.000 0.751 207 L CB -0.388 41.574 42.059 -0.161 0.000 0.889 207 L HN 0.172 nan 8.230 nan 0.000 0.432 208 L N -0.181 120.955 121.223 -0.144 0.000 2.129 208 L HA -0.286 4.053 4.340 -0.002 0.000 0.212 208 L C 2.269 179.117 176.870 -0.036 0.000 1.087 208 L CA 1.607 56.387 54.840 -0.099 0.000 0.757 208 L CB -0.705 41.374 42.059 0.033 0.000 0.896 208 L HN 0.450 nan 8.230 nan 0.000 0.434 209 D N -0.200 120.188 120.400 -0.020 0.000 2.097 209 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 209 D C 2.226 178.498 176.300 -0.047 0.000 0.984 209 D CA 1.399 55.385 54.000 -0.024 0.000 0.826 209 D CB 0.064 40.869 40.800 0.009 0.000 0.973 209 D HN 0.297 nan 8.370 nan 0.000 0.460 210 Q N -0.021 119.758 119.800 -0.035 0.000 2.050 210 Q HA -0.091 4.248 4.340 -0.002 0.000 0.202 210 Q C 2.315 178.308 176.000 -0.012 0.000 0.980 210 Q CA 1.604 57.393 55.803 -0.022 0.000 0.840 210 Q CB -0.259 28.472 28.738 -0.013 0.000 0.898 210 Q HN 0.343 nan 8.270 nan 0.000 0.424 211 A N 1.533 124.342 122.820 -0.019 0.000 1.883 211 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 211 A C 2.076 179.686 177.584 0.043 0.000 1.186 211 A CA 1.703 53.771 52.037 0.050 0.000 0.624 211 A CB -0.635 18.367 19.000 0.003 0.000 0.822 211 A HN 0.293 nan 8.150 nan 0.000 0.444 212 R N -0.315 120.177 120.500 -0.013 0.000 2.083 212 R HA -0.209 4.130 4.340 -0.002 0.000 0.237 212 R C 2.297 178.550 176.300 -0.079 0.000 1.137 212 R CA 1.986 58.049 56.100 -0.063 0.000 0.951 212 R CB -0.421 29.747 30.300 -0.219 0.000 0.851 212 R HN 0.701 nan 8.270 nan 0.000 0.434 213 Q N -0.195 119.553 119.800 -0.085 0.000 2.181 213 Q HA -0.152 4.186 4.340 -0.002 0.000 0.205 213 Q C 2.116 178.102 176.000 -0.023 0.000 0.980 213 Q CA 1.474 57.239 55.803 -0.063 0.000 0.862 213 Q CB -0.063 28.645 28.738 -0.051 0.000 0.905 213 Q HN 0.408 nan 8.270 nan 0.000 0.429 214 R N -0.647 119.851 120.500 -0.003 0.000 2.236 214 R HA 0.011 4.350 4.340 -0.002 0.000 0.208 214 R C 1.098 177.408 176.300 0.016 0.000 1.036 214 R CA 0.663 56.767 56.100 0.008 0.000 1.001 214 R CB 0.216 30.527 30.300 0.017 0.000 0.896 214 R HN 0.398 nan 8.270 nan 0.000 0.464 215 G N 1.886 110.708 108.800 0.036 0.000 2.132 215 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.228 215 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.228 215 G C -0.482 174.490 174.900 0.121 0.000 1.000 215 G CA -0.106 45.039 45.100 0.077 0.000 0.693 215 G HN 0.264 nan 8.290 nan 0.000 0.515 216 D N -0.009 120.457 120.400 0.110 0.000 2.372 216 D HA 0.344 4.982 4.640 -0.002 0.000 0.243 216 D C 0.596 177.071 176.300 0.291 0.000 1.121 216 D CA 0.123 54.186 54.000 0.106 0.000 0.898 216 D CB 0.432 41.318 40.800 0.142 0.000 1.202 216 D HN -0.041 nan 8.370 nan 0.000 0.428 217 F N 0.948 120.832 119.950 -0.110 0.000 2.467 217 F HA 0.163 4.689 4.527 -0.002 0.000 0.362 217 F C 0.623 176.457 175.800 0.057 0.000 1.090 217 F CA -0.743 57.154 58.000 -0.171 0.000 1.202 217 F CB 0.479 38.947 39.000 -0.886 0.000 1.113 217 F HN -0.131 nan 8.300 nan 0.000 0.541 218 V N 5.760 125.929 119.914 0.426 0.000 2.540 218 V HA 0.434 4.553 4.120 -0.002 0.000 0.302 218 V C -0.244 176.008 176.094 0.263 0.000 1.035 218 V CA -0.882 61.576 62.300 0.264 0.000 0.873 218 V CB 2.050 33.944 31.823 0.119 0.000 0.992 218 V HN 0.746 nan 8.190 nan 0.000 0.428 219 M N 5.227 124.889 119.600 0.104 0.000 2.181 219 M HA 0.637 5.115 4.480 -0.002 0.000 0.323 219 M C -1.821 174.435 176.300 -0.072 0.000 1.004 219 M CA -0.251 55.110 55.300 0.101 0.000 0.941 219 M CB 1.029 33.719 32.600 0.150 0.000 1.579 219 M HN 0.501 nan 8.290 nan 0.000 0.427 220 F N 2.932 122.979 119.950 0.162 0.000 2.408 220 F HA 0.407 4.933 4.527 -0.002 0.000 0.344 220 F C 0.327 176.280 175.800 0.256 0.000 1.112 220 F CA -0.352 57.794 58.000 0.243 0.000 1.096 220 F CB 1.046 40.176 39.000 0.216 0.000 1.129 220 F HN 0.504 nan 8.300 nan 0.000 0.486 221 E N 2.265 122.678 120.200 0.356 0.000 2.145 221 E HA 0.509 4.857 4.350 -0.002 0.000 0.270 221 E C -0.326 176.255 176.600 -0.032 0.000 0.906 221 E CA -0.588 55.903 56.400 0.153 0.000 0.761 221 E CB 1.337 31.051 29.700 0.024 0.000 1.116 221 E HN 0.828 nan 8.360 nan 0.000 0.408 222 G N 2.416 111.234 108.800 0.030 0.000 2.425 222 G HA2 0.602 4.561 3.960 -0.002 0.000 0.302 222 G HA3 0.602 4.561 3.960 -0.002 0.000 0.302 222 G C -0.712 174.160 174.900 -0.048 0.000 1.159 222 G CA -0.191 44.832 45.100 -0.129 0.000 0.865 222 G HN 0.581 nan 8.290 nan 0.000 0.515 223 A N 0.379 123.164 122.820 -0.058 0.000 2.282 223 A HA 0.804 5.123 4.320 -0.002 0.000 0.324 223 A C 0.478 178.099 177.584 0.060 0.000 1.119 223 A CA -0.137 51.936 52.037 0.059 0.000 0.880 223 A CB 0.762 19.788 19.000 0.044 0.000 1.294 223 A HN 0.858 nan 8.150 nan 0.000 0.493 224 Q N -1.672 118.171 119.800 0.072 0.000 1.473 224 Q HA -0.066 4.273 4.340 -0.002 0.000 0.398 224 Q C 0.360 176.401 176.000 0.068 0.000 0.949 224 Q CA 2.481 58.323 55.803 0.065 0.000 0.671 224 Q CB -1.498 27.273 28.738 0.056 0.000 4.486 224 Q HN 2.057 nan 8.270 nan 0.000 0.628 225 G N -3.454 105.382 108.800 0.060 0.000 2.623 225 G HA2 0.476 4.434 3.960 -0.002 0.000 0.290 225 G HA3 0.476 4.434 3.960 -0.002 0.000 0.290 225 G C 0.103 175.004 174.900 0.003 0.000 1.437 225 G CA 0.031 45.149 45.100 0.030 0.000 0.798 225 G HN 0.407 nan 8.290 nan 0.000 0.488 226 T N 0.848 115.380 114.554 -0.036 0.000 2.653 226 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 226 T C 2.197 176.864 174.700 -0.054 0.000 1.035 226 T CA 1.363 63.440 62.100 -0.039 0.000 1.154 226 T CB -0.310 68.520 68.868 -0.062 0.000 0.862 226 T HN 0.262 nan 8.240 nan 0.000 0.441 227 L N 0.424 121.524 121.223 -0.204 0.000 2.622 227 L HA 0.158 4.497 4.340 -0.002 0.000 0.233 227 L C 1.592 178.490 176.870 0.048 0.000 1.156 227 L CA 0.538 55.278 54.840 -0.167 0.000 0.866 227 L CB -0.378 41.335 42.059 -0.576 0.000 0.980 227 L HN 0.294 nan 8.230 nan 0.000 0.448 228 L N -1.404 119.859 121.223 0.068 0.000 2.693 228 L HA 0.144 4.483 4.340 -0.002 0.000 0.235 228 L C 0.839 177.756 176.870 0.078 0.000 1.127 228 L CA -0.165 54.741 54.840 0.109 0.000 0.914 228 L CB 0.220 42.347 42.059 0.113 0.000 1.193 228 L HN 0.149 nan 8.230 nan 0.000 0.502 229 D N 0.947 121.394 120.400 0.080 0.000 2.488 229 D HA -0.092 4.547 4.640 -0.002 0.000 0.238 229 D C 1.144 177.486 176.300 0.070 0.000 1.138 229 D CA 0.105 54.153 54.000 0.080 0.000 0.873 229 D CB 1.576 42.453 40.800 0.130 0.000 1.183 229 D HN 0.007 nan 8.370 nan 0.000 0.458 230 I N 3.667 124.252 120.570 0.025 0.000 2.286 230 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 230 I C 1.514 177.635 176.117 0.005 0.000 1.115 230 I CA 1.541 62.859 61.300 0.031 0.000 1.392 230 I CB 0.020 37.994 38.000 -0.043 0.000 1.065 230 I HN 0.424 nan 8.210 nan 0.000 0.418 231 D N -1.147 119.191 120.400 -0.103 0.000 2.290 231 D HA -0.026 4.612 4.640 -0.002 0.000 0.224 231 D C 1.545 177.623 176.300 -0.371 0.000 0.967 231 D CA 0.894 54.708 54.000 -0.310 0.000 0.893 231 D CB -0.093 40.407 40.800 -0.499 0.000 1.037 231 D HN 0.473 nan 8.370 nan 0.000 0.477 232 H N 0.103 119.196 119.070 0.038 0.000 2.539 232 H HA 0.271 4.826 4.556 -0.002 0.000 0.269 232 H C 1.178 176.569 175.328 0.106 0.000 0.980 232 H CA 0.057 56.141 56.048 0.060 0.000 1.152 232 H CB 0.652 30.436 29.762 0.036 0.000 1.407 232 H HN -0.001 nan 8.280 nan 0.000 0.564 233 G N 0.604 109.512 108.800 0.180 0.000 2.532 233 G HA2 0.134 4.093 3.960 -0.002 0.000 0.291 233 G HA3 0.134 4.093 3.960 -0.002 0.000 0.291 233 G C 0.350 175.388 174.900 0.231 0.000 1.349 233 G CA -0.340 44.873 45.100 0.187 0.000 1.038 233 G HN 0.228 nan 8.290 nan 0.000 0.518 234 T N -1.712 112.949 114.554 0.178 0.000 4.508 234 T HA 0.119 4.467 4.350 -0.002 0.000 0.232 234 T C 0.144 174.962 174.700 0.197 0.000 1.027 234 T CA -0.487 61.693 62.100 0.132 0.000 0.999 234 T CB -1.054 67.731 68.868 -0.138 0.000 1.402 234 T HN 0.317 nan 8.240 nan 0.000 1.003 235 Y N 3.838 124.193 120.300 0.091 0.000 2.811 235 Y HA 0.156 4.704 4.550 -0.002 0.000 0.334 235 Y C -1.341 174.553 175.900 -0.010 0.000 1.247 235 Y CA -1.562 56.549 58.100 0.018 0.000 1.526 235 Y CB 0.972 39.441 38.460 0.016 0.000 1.284 235 Y HN 0.307 nan 8.280 nan 0.000 0.586 236 P HA -0.006 nan 4.420 nan 0.000 0.261 236 P C -0.957 175.915 177.300 -0.714 0.000 1.352 236 P CA 0.477 62.915 63.100 -1.104 0.000 0.891 236 P CB -0.145 30.868 31.700 -1.145 0.000 1.383 237 Y N 1.332 121.531 120.300 -0.168 0.000 2.830 237 Y HA 0.209 4.757 4.550 -0.002 0.000 0.371 237 Y C 1.290 177.152 175.900 -0.063 0.000 1.246 237 Y CA -0.417 57.615 58.100 -0.113 0.000 1.890 237 Y CB -0.506 37.887 38.460 -0.111 0.000 1.995 237 Y HN -0.100 nan 8.280 nan 0.000 0.430 238 V N -3.588 116.317 119.914 -0.016 0.000 3.105 238 V HA 0.682 4.800 4.120 -0.002 0.000 0.311 238 V C -0.155 175.938 176.094 -0.003 0.000 1.287 238 V CA -1.016 61.303 62.300 0.032 0.000 1.066 238 V CB 1.769 33.632 31.823 0.066 0.000 1.105 238 V HN 0.086 nan 8.190 nan 0.000 0.462 239 T N -0.830 113.730 114.554 0.010 0.000 2.923 239 T HA 0.420 4.769 4.350 -0.002 0.000 0.281 239 T C 0.810 175.479 174.700 -0.051 0.000 0.995 239 T CA 0.295 62.389 62.100 -0.011 0.000 0.985 239 T CB 1.529 70.401 68.868 0.007 0.000 1.114 239 T HN 0.883 nan 8.240 nan 0.000 0.548 240 S N 1.192 116.834 115.700 -0.096 0.000 2.671 240 S HA 0.211 4.680 4.470 -0.002 0.000 0.220 240 S C 0.463 174.716 174.600 -0.578 0.000 0.951 240 S CA -0.356 57.705 58.200 -0.232 0.000 0.932 240 S CB -0.333 62.800 63.200 -0.112 0.000 0.777 240 S HN 0.760 nan 8.310 nan 0.000 0.508 241 S N 0.733 116.171 115.700 -0.437 0.000 2.704 241 S HA 0.474 4.942 4.470 -0.002 0.000 0.296 241 S C -1.016 173.507 174.600 -0.129 0.000 1.138 241 S CA -1.173 56.766 58.200 -0.434 0.000 0.875 241 S CB 0.629 63.590 63.200 -0.398 0.000 1.151 241 S HN 0.183 nan 8.310 nan 0.000 0.500 242 N N 1.458 120.133 118.700 -0.041 0.000 2.415 242 N HA 0.238 4.977 4.740 -0.002 0.000 0.250 242 N C 1.017 176.603 175.510 0.126 0.000 1.127 242 N CA -0.004 53.079 53.050 0.054 0.000 0.945 242 N CB 0.949 39.479 38.487 0.071 0.000 1.196 242 N HN 0.794 nan 8.380 nan 0.000 0.499 243 T N -2.009 112.610 114.554 0.109 0.000 3.085 243 T HA -0.077 4.271 4.350 -0.002 0.000 0.263 243 T C 1.098 175.897 174.700 0.165 0.000 1.127 243 T CA 0.162 62.343 62.100 0.135 0.000 1.103 243 T CB -0.324 68.595 68.868 0.084 0.000 0.921 243 T HN 0.459 nan 8.240 nan 0.000 0.510 244 T N -1.331 113.299 114.554 0.128 0.000 2.847 244 T HA 0.702 5.050 4.350 -0.002 0.000 0.279 244 T C 1.808 176.533 174.700 0.041 0.000 0.984 244 T CA -0.310 61.834 62.100 0.073 0.000 0.988 244 T CB 1.104 69.985 68.868 0.021 0.000 1.040 244 T HN 0.141 nan 8.240 nan 0.000 0.528 245 A N 0.870 123.670 122.820 -0.034 0.000 2.009 245 A HA -0.040 4.279 4.320 -0.002 0.000 0.222 245 A C 2.411 179.877 177.584 -0.197 0.000 1.175 245 A CA 2.251 54.210 52.037 -0.130 0.000 0.651 245 A CB -1.787 17.133 19.000 -0.133 0.000 0.815 245 A HN 1.162 nan 8.150 nan 0.000 0.459 246 G N -1.142 107.585 108.800 -0.122 0.000 2.471 246 G HA2 0.120 4.079 3.960 -0.002 0.000 0.219 246 G HA3 0.120 4.079 3.960 -0.002 0.000 0.219 246 G C 1.369 176.197 174.900 -0.119 0.000 1.125 246 G CA 1.057 46.086 45.100 -0.117 0.000 0.775 246 G HN 0.766 nan 8.290 nan 0.000 0.548 247 G N 0.445 109.198 108.800 -0.079 0.000 2.498 247 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.219 247 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.219 247 G C 1.653 176.428 174.900 -0.209 0.000 1.119 247 G CA 0.943 46.050 45.100 0.012 0.000 0.766 247 G HN 0.307 nan 8.290 nan 0.000 0.552 248 V N 1.492 120.991 119.914 -0.692 0.000 2.233 248 V HA -0.180 3.939 4.120 -0.002 0.000 0.247 248 V C 3.299 179.162 176.094 -0.385 0.000 1.050 248 V CA 2.240 63.971 62.300 -0.949 0.000 1.010 248 V CB -0.932 30.318 31.823 -0.954 0.000 0.637 248 V HN 0.448 nan 8.190 nan 0.000 0.444 249 A N 0.382 123.027 122.820 -0.292 0.000 1.969 249 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 249 A C 2.471 180.027 177.584 -0.047 0.000 1.169 249 A CA 2.456 54.404 52.037 -0.149 0.000 0.635 249 A CB -0.917 17.997 19.000 -0.144 0.000 0.810 249 A HN 0.678 nan 8.150 nan 0.000 0.445 250 T N -2.960 111.577 114.554 -0.029 0.000 2.812 250 T HA 0.079 4.428 4.350 -0.002 0.000 0.264 250 T C 1.528 176.278 174.700 0.084 0.000 1.042 250 T CA 1.397 63.516 62.100 0.030 0.000 1.140 250 T CB -0.613 68.279 68.868 0.041 0.000 0.870 250 T HN 0.450 nan 8.240 nan 0.000 0.445 251 G N 0.427 109.305 108.800 0.131 0.000 3.518 251 G HA2 0.432 4.390 3.960 -0.002 0.000 0.273 251 G HA3 0.432 4.390 3.960 -0.002 0.000 0.273 251 G C 0.984 176.025 174.900 0.234 0.000 1.199 251 G CA 0.328 45.552 45.100 0.207 0.000 0.899 251 G HN 0.709 nan 8.290 nan 0.000 0.533 252 S N -2.823 112.984 115.700 0.179 0.000 2.917 252 S HA 0.389 4.858 4.470 -0.002 0.000 0.269 252 S C 1.610 176.296 174.600 0.144 0.000 1.072 252 S CA 1.024 59.350 58.200 0.209 0.000 0.967 252 S CB 0.290 63.684 63.200 0.323 0.000 0.906 252 S HN 1.451 nan 8.310 nan 0.000 0.463 253 G N 1.252 110.113 108.800 0.102 0.000 2.176 253 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.232 253 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.232 253 G C -0.229 174.721 174.900 0.084 0.000 0.986 253 G CA 0.126 45.274 45.100 0.080 0.000 0.643 253 G HN 0.787 nan 8.290 nan 0.000 0.522 254 L N 2.029 123.310 121.223 0.097 0.000 2.395 254 L HA 0.735 5.074 4.340 -0.002 0.000 0.269 254 L C 1.102 178.010 176.870 0.063 0.000 1.133 254 L CA 0.236 55.150 54.840 0.122 0.000 0.812 254 L CB 0.976 43.130 42.059 0.159 0.000 1.125 254 L HN 0.408 nan 8.230 nan 0.000 0.452 255 G N 4.238 113.112 108.800 0.123 0.000 2.403 255 G HA2 0.324 4.283 3.960 -0.002 0.000 0.259 255 G HA3 0.324 4.283 3.960 -0.002 0.000 0.259 255 G C -1.727 173.066 174.900 -0.177 0.000 1.244 255 G CA -0.667 44.404 45.100 -0.048 0.000 0.849 255 G HN 0.712 nan 8.290 nan 0.000 0.532 256 P HA -0.209 nan 4.420 nan 0.000 0.217 256 P C 1.426 178.577 177.300 -0.248 0.000 1.151 256 P CA 0.997 63.973 63.100 -0.207 0.000 0.849 256 P CB 0.229 31.828 31.700 -0.168 0.000 0.787 257 R N -1.621 118.646 120.500 -0.387 0.000 2.328 257 R HA -0.077 4.262 4.340 -0.002 0.000 0.207 257 R C 0.985 177.102 176.300 -0.305 0.000 1.056 257 R CA 0.737 56.600 56.100 -0.395 0.000 1.016 257 R CB -0.430 29.565 30.300 -0.507 0.000 0.872 257 R HN 0.335 nan 8.270 nan 0.000 0.471 258 Y N -0.402 119.867 120.300 -0.052 0.000 2.625 258 Y HA 0.181 4.730 4.550 -0.002 0.000 0.285 258 Y C 0.224 176.095 175.900 -0.047 0.000 1.168 258 Y CA -0.873 57.211 58.100 -0.027 0.000 1.250 258 Y CB 0.280 38.740 38.460 0.001 0.000 1.130 258 Y HN -0.295 nan 8.280 nan 0.000 0.526 259 V N 1.430 121.352 119.914 0.013 0.000 2.370 259 V HA 0.162 4.281 4.120 -0.002 0.000 0.279 259 V C 0.373 176.471 176.094 0.006 0.000 1.029 259 V CA -0.457 61.816 62.300 -0.045 0.000 0.870 259 V CB 1.601 33.333 31.823 -0.152 0.000 0.984 259 V HN 0.270 nan 8.190 nan 0.000 0.451 260 D N 2.645 123.079 120.400 0.058 0.000 2.323 260 D HA 0.063 4.701 4.640 -0.002 0.000 0.218 260 D C -0.184 176.169 176.300 0.088 0.000 0.973 260 D CA 1.152 55.195 54.000 0.073 0.000 0.890 260 D CB 0.755 41.616 40.800 0.100 0.000 1.011 260 D HN 0.504 nan 8.370 nan 0.000 0.499 261 Y N 0.805 121.065 120.300 -0.066 0.000 2.441 261 Y HA 0.359 4.908 4.550 -0.002 0.000 0.334 261 Y C -1.678 174.160 175.900 -0.103 0.000 1.061 261 Y CA -1.000 57.043 58.100 -0.095 0.000 1.032 261 Y CB 1.590 39.981 38.460 -0.114 0.000 1.266 261 Y HN -0.383 nan 8.280 nan 0.000 0.441 262 V N 7.098 126.917 119.914 -0.159 0.000 2.409 262 V HA 0.438 4.556 4.120 -0.002 0.000 0.291 262 V C -0.945 175.094 176.094 -0.092 0.000 1.020 262 V CA -0.887 61.375 62.300 -0.062 0.000 0.848 262 V CB 1.580 33.315 31.823 -0.146 0.000 0.990 262 V HN 0.693 nan 8.190 nan 0.000 0.430 263 L N 4.439 125.741 121.223 0.132 0.000 2.322 263 L HA 0.853 5.191 4.340 -0.002 0.000 0.281 263 L C 0.276 177.188 176.870 0.070 0.000 1.014 263 L CA 0.158 55.097 54.840 0.166 0.000 0.815 263 L CB 1.414 43.620 42.059 0.246 0.000 1.247 263 L HN 0.781 nan 8.230 nan 0.000 0.421 264 G N 5.783 114.615 108.800 0.054 0.000 2.372 264 G HA2 0.514 4.473 3.960 -0.002 0.000 0.323 264 G HA3 0.514 4.473 3.960 -0.002 0.000 0.323 264 G C -0.491 174.548 174.900 0.231 0.000 1.152 264 G CA -0.541 44.636 45.100 0.129 0.000 0.906 264 G HN 0.461 nan 8.290 nan 0.000 0.460 265 I N 2.601 123.264 120.570 0.155 0.000 2.312 265 I HA 0.237 4.406 4.170 -0.002 0.000 0.291 265 I C -0.443 175.734 176.117 0.101 0.000 1.031 265 I CA -0.780 60.592 61.300 0.121 0.000 1.293 265 I CB 1.024 39.068 38.000 0.073 0.000 1.403 265 I HN 0.189 nan 8.210 nan 0.000 0.484 266 L N 7.729 128.994 121.223 0.070 0.000 2.319 266 L HA 0.422 4.761 4.340 -0.002 0.000 0.281 266 L C -0.075 176.775 176.870 -0.033 0.000 1.005 266 L CA -0.440 54.378 54.840 -0.038 0.000 0.828 266 L CB 1.080 42.980 42.059 -0.266 0.000 1.227 266 L HN 0.530 nan 8.230 nan 0.000 0.415 267 K N 3.948 124.324 120.400 -0.039 0.000 2.234 267 K HA 0.498 4.817 4.320 -0.002 0.000 0.282 267 K C 1.148 177.751 176.600 0.005 0.000 1.039 267 K CA 0.382 56.628 56.287 -0.068 0.000 0.928 267 K CB 1.614 33.990 32.500 -0.207 0.000 1.039 267 K HN 0.794 nan 8.250 nan 0.000 0.470 268 A N 4.275 127.178 122.820 0.138 0.000 2.159 268 A HA -0.141 4.178 4.320 -0.002 0.000 0.222 268 A C 0.145 178.043 177.584 0.524 0.000 1.163 268 A CA 1.441 53.712 52.037 0.390 0.000 0.664 268 A CB -0.870 18.432 19.000 0.502 0.000 0.803 268 A HN 0.793 nan 8.150 nan 0.000 0.470 269 Y N -4.517 115.941 120.300 0.263 0.000 2.805 269 Y HA 0.772 5.321 4.550 -0.002 0.000 0.323 269 Y C -0.102 175.959 175.900 0.268 0.000 1.279 269 Y CA -1.101 57.165 58.100 0.277 0.000 1.103 269 Y CB 0.555 39.122 38.460 0.179 0.000 1.324 269 Y HN -0.168 nan 8.280 nan 0.000 0.498 270 S N 0.272 116.237 115.700 0.441 0.000 2.568 270 S HA 0.793 5.261 4.470 -0.002 0.000 0.302 270 S C -0.852 173.979 174.600 0.385 0.000 1.082 270 S CA -0.518 57.939 58.200 0.429 0.000 1.009 270 S CB 1.704 65.377 63.200 0.787 0.000 1.069 270 S HN 0.870 nan 8.310 nan 0.000 0.500 271 T N -0.355 114.278 114.554 0.132 0.000 2.883 271 T HA 0.790 5.139 4.350 -0.002 0.000 0.301 271 T C -0.969 173.494 174.700 -0.395 0.000 1.158 271 T CA -1.045 61.022 62.100 -0.055 0.000 1.007 271 T CB 1.871 70.720 68.868 -0.032 0.000 1.186 271 T HN 0.684 nan 8.240 nan 0.000 0.499 272 R N 0.748 120.933 120.500 -0.526 0.000 2.535 272 R HA 0.631 4.970 4.340 -0.002 0.000 0.274 272 R C -2.254 173.836 176.300 -0.351 0.000 1.090 272 R CA -0.717 54.978 56.100 -0.676 0.000 0.930 272 R CB 1.969 31.378 30.300 -1.485 0.000 1.223 272 R HN 0.642 nan 8.270 nan 0.000 0.441 273 V N 3.465 123.243 119.914 -0.227 0.000 2.448 273 V HA 0.912 5.031 4.120 -0.002 0.000 0.295 273 V C 0.456 176.479 176.094 -0.119 0.000 1.025 273 V CA 0.174 62.392 62.300 -0.136 0.000 0.859 273 V CB 1.055 32.834 31.823 -0.074 0.000 0.988 273 V HN 1.128 nan 8.190 nan 0.000 0.431 274 G N 3.236 111.976 108.800 -0.101 0.000 2.497 274 G HA2 0.441 4.400 3.960 -0.002 0.000 0.686 274 G HA3 0.441 4.400 3.960 -0.002 0.000 0.686 274 G C -0.290 174.546 174.900 -0.108 0.000 1.288 274 G CA -0.185 44.874 45.100 -0.068 0.000 0.899 274 G HN 1.465 nan 8.290 nan 0.000 0.608 275 A N -0.648 122.129 122.820 -0.070 0.000 2.327 275 A HA 1.106 5.425 4.320 -0.002 0.000 0.255 275 A C 1.385 178.749 177.584 -0.368 0.000 1.099 275 A CA 1.523 53.439 52.037 -0.202 0.000 0.801 275 A CB 0.432 19.330 19.000 -0.169 0.000 1.062 275 A HN 2.985 nan 8.150 nan 0.000 0.496 276 G N -1.007 107.407 108.800 -0.643 0.000 2.362 276 G HA2 0.309 4.268 3.960 -0.002 0.000 0.656 276 G HA3 0.309 4.268 3.960 -0.002 0.000 0.656 276 G C -3.426 171.233 174.900 -0.401 0.000 1.376 276 G CA -0.662 44.066 45.100 -0.621 0.000 0.971 276 G HN 0.691 nan 8.290 nan 0.000 0.636 277 P HA 0.446 nan 4.420 nan 0.000 0.264 277 P C -0.715 176.466 177.300 -0.199 0.000 1.193 277 P CA 0.197 63.139 63.100 -0.264 0.000 0.763 277 P CB 0.240 31.577 31.700 -0.604 0.000 0.810 278 F N 6.249 126.080 119.950 -0.198 0.000 3.167 278 F HA 0.310 4.835 4.527 -0.002 0.000 0.389 278 F C -2.252 173.555 175.800 0.011 0.000 1.233 278 F CA -2.884 54.992 58.000 -0.206 0.000 1.238 278 F CB 0.587 39.344 39.000 -0.404 0.000 1.971 278 F HN 0.187 nan 8.300 nan 0.000 0.651 279 P HA -0.190 nan 4.420 nan 0.000 0.214 279 P C 1.479 178.845 177.300 0.109 0.000 1.172 279 P CA 2.735 65.973 63.100 0.231 0.000 0.925 279 P CB 0.057 31.937 31.700 0.299 0.000 0.793 280 T N -3.216 111.442 114.554 0.172 0.000 3.317 280 T HA 0.043 4.391 4.350 -0.002 0.000 0.250 280 T C 0.493 174.953 174.700 -0.401 0.000 1.106 280 T CA -0.258 61.934 62.100 0.153 0.000 0.986 280 T CB -1.000 68.165 68.868 0.496 0.000 1.010 280 T HN 0.156 nan 8.240 nan 0.000 0.560 281 E N 0.952 120.564 120.200 -0.980 0.000 2.413 281 E HA 0.263 4.612 4.350 -0.002 0.000 0.263 281 E C -0.709 175.305 176.600 -0.975 0.000 1.015 281 E CA -0.221 55.306 56.400 -1.454 0.000 0.916 281 E CB 0.386 29.284 29.700 -1.336 0.000 0.947 281 E HN 0.481 nan 8.360 nan 0.000 0.440 282 L N 4.458 125.086 121.223 -0.992 0.000 2.334 282 L HA 0.330 4.669 4.340 -0.002 0.000 0.276 282 L C -0.272 176.114 176.870 -0.808 0.000 1.014 282 L CA -0.582 53.831 54.840 -0.712 0.000 0.815 282 L CB 1.050 42.751 42.059 -0.598 0.000 1.268 282 L HN 0.712 nan 8.230 nan 0.000 0.428 283 F N -1.400 118.462 119.950 -0.147 0.000 2.817 283 F HA 0.091 4.616 4.527 -0.002 0.000 0.333 283 F C 1.105 176.854 175.800 -0.085 0.000 1.085 283 F CA -0.843 57.093 58.000 -0.106 0.000 1.170 283 F CB 0.207 39.159 39.000 -0.081 0.000 1.066 283 F HN 0.483 nan 8.300 nan 0.000 0.564 284 D N 0.802 121.239 120.400 0.063 0.000 2.315 284 D HA -0.019 4.620 4.640 -0.002 0.000 0.275 284 D C 1.329 177.614 176.300 -0.025 0.000 1.218 284 D CA 0.092 54.105 54.000 0.021 0.000 1.040 284 D CB 0.122 40.927 40.800 0.009 0.000 1.123 284 D HN 0.062 nan 8.370 nan 0.000 0.541 285 E N -0.460 119.722 120.200 -0.030 0.000 2.072 285 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 285 E C 2.093 178.664 176.600 -0.047 0.000 0.985 285 E CA 1.253 57.635 56.400 -0.030 0.000 0.801 285 E CB -1.265 28.416 29.700 -0.033 0.000 0.750 285 E HN 0.530 nan 8.360 nan 0.000 0.452 286 T N 1.108 115.597 114.554 -0.110 0.000 2.833 286 T HA -0.082 4.267 4.350 -0.002 0.000 0.269 286 T C 1.920 176.491 174.700 -0.215 0.000 1.054 286 T CA 1.384 63.377 62.100 -0.178 0.000 1.135 286 T CB -0.490 68.199 68.868 -0.298 0.000 0.869 286 T HN 0.450 nan 8.240 nan 0.000 0.466 287 G N 1.365 110.025 108.800 -0.235 0.000 2.404 287 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.215 287 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.215 287 G C 1.450 176.253 174.900 -0.161 0.000 1.174 287 G CA 1.066 46.011 45.100 -0.259 0.000 0.780 287 G HN 0.545 nan 8.290 nan 0.000 0.537 288 E N 0.208 120.356 120.200 -0.086 0.000 2.077 288 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 288 E C 1.992 178.567 176.600 -0.042 0.000 0.989 288 E CA 1.003 57.375 56.400 -0.047 0.000 0.800 288 E CB -0.627 29.070 29.700 -0.006 0.000 0.746 288 E HN 0.323 nan 8.360 nan 0.000 0.452 289 F N 0.905 120.757 119.950 -0.165 0.000 2.065 289 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 289 F C 1.914 177.582 175.800 -0.220 0.000 1.112 289 F CA 1.942 59.839 58.000 -0.172 0.000 1.212 289 F CB -0.454 38.432 39.000 -0.190 0.000 0.975 289 F HN 0.080 nan 8.300 nan 0.000 0.476 290 L N -0.501 120.562 121.223 -0.265 0.000 1.989 290 L HA -0.330 4.009 4.340 -0.002 0.000 0.211 290 L C 2.919 179.555 176.870 -0.390 0.000 1.071 290 L CA 1.738 56.263 54.840 -0.525 0.000 0.749 290 L CB -1.198 40.487 42.059 -0.623 0.000 0.890 290 L HN 0.488 nan 8.230 nan 0.000 0.431 291 C N 0.436 119.589 119.300 -0.246 0.000 2.398 291 C HA -0.245 4.214 4.460 -0.002 0.000 0.276 291 C C 3.049 177.943 174.990 -0.159 0.000 1.222 291 C CA 1.692 60.592 59.018 -0.197 0.000 1.746 291 C CB -0.707 26.902 27.740 -0.217 0.000 2.039 291 C HN 0.511 nan 8.230 nan 0.000 0.470 292 K N -0.393 119.915 120.400 -0.154 0.000 1.991 292 K HA -0.211 4.108 4.320 -0.002 0.000 0.212 292 K C 2.235 178.735 176.600 -0.168 0.000 1.049 292 K CA 1.959 58.184 56.287 -0.103 0.000 0.932 292 K CB -0.414 32.013 32.500 -0.122 0.000 0.717 292 K HN 0.469 nan 8.250 nan 0.000 0.441 293 Q N -0.411 119.159 119.800 -0.383 0.000 2.124 293 Q HA -0.067 4.272 4.340 -0.002 0.000 0.202 293 Q C 1.868 177.766 176.000 -0.170 0.000 0.977 293 Q CA 1.738 57.304 55.803 -0.394 0.000 0.850 293 Q CB -0.219 28.036 28.738 -0.805 0.000 0.901 293 Q HN 0.549 nan 8.270 nan 0.000 0.429 294 G N 0.791 109.527 108.800 -0.107 0.000 3.523 294 G HA2 -0.009 3.949 3.960 -0.002 0.000 0.270 294 G HA3 -0.009 3.949 3.960 -0.002 0.000 0.270 294 G C 0.162 175.116 174.900 0.090 0.000 1.134 294 G CA -0.319 44.835 45.100 0.089 0.000 0.825 294 G HN 0.359 nan 8.290 nan 0.000 0.534 295 N N 1.415 120.152 118.700 0.061 0.000 2.700 295 N HA -0.179 4.559 4.740 -0.002 0.000 0.265 295 N C -0.135 175.456 175.510 0.134 0.000 0.975 295 N CA 0.388 53.536 53.050 0.162 0.000 0.800 295 N CB -0.480 38.111 38.487 0.174 0.000 0.908 295 N HN 0.324 nan 8.380 nan 0.000 0.551 296 E N 1.216 121.354 120.200 -0.105 0.000 1.791 296 E HA 0.105 4.454 4.350 -0.002 0.000 0.263 296 E C -0.483 175.697 176.600 -0.700 0.000 1.213 296 E CA 0.358 56.606 56.400 -0.253 0.000 0.991 296 E CB -0.327 29.271 29.700 -0.170 0.000 1.068 296 E HN 0.337 nan 8.360 nan 0.000 0.417 297 F N -0.365 119.598 119.950 0.022 0.000 2.561 297 F HA 0.322 4.847 4.527 -0.002 0.000 0.313 297 F C 1.099 176.907 175.800 0.015 0.000 1.126 297 F CA -1.115 56.893 58.000 0.013 0.000 0.918 297 F CB 1.707 40.713 39.000 0.010 0.000 1.199 297 F HN 0.260 nan 8.300 nan 0.000 0.444 298 G N 1.182 110.066 108.800 0.140 0.000 2.178 298 G HA2 0.263 4.222 3.960 -0.002 0.000 0.244 298 G HA3 0.263 4.222 3.960 -0.002 0.000 0.244 298 G C 0.748 175.715 174.900 0.112 0.000 1.213 298 G CA 0.254 45.408 45.100 0.091 0.000 0.912 298 G HN 0.992 nan 8.290 nan 0.000 0.474 299 A N 2.458 125.329 122.820 0.085 0.000 2.206 299 A HA 0.137 4.455 4.320 -0.002 0.000 0.211 299 A C 2.162 179.856 177.584 0.183 0.000 1.158 299 A CA 1.818 53.908 52.037 0.089 0.000 0.761 299 A CB 0.092 19.100 19.000 0.012 0.000 0.801 299 A HN 0.582 nan 8.150 nan 0.000 0.473 300 T N -1.556 113.099 114.554 0.169 0.000 3.056 300 T HA 0.012 4.361 4.350 -0.002 0.000 0.241 300 T C 1.986 176.719 174.700 0.054 0.000 1.006 300 T CA 1.473 63.680 62.100 0.178 0.000 1.115 300 T CB 0.093 69.025 68.868 0.106 0.000 0.939 300 T HN 0.676 nan 8.240 nan 0.000 0.462 301 T N -1.614 112.969 114.554 0.047 0.000 2.978 301 T HA 0.445 4.794 4.350 -0.002 0.000 0.248 301 T C 1.827 176.559 174.700 0.053 0.000 1.018 301 T CA 0.886 63.004 62.100 0.029 0.000 1.026 301 T CB 0.230 69.106 68.868 0.014 0.000 1.032 301 T HN 0.481 nan 8.240 nan 0.000 0.485 302 G N 2.048 110.900 108.800 0.087 0.000 2.157 302 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.248 302 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.248 302 G C 0.123 175.132 174.900 0.182 0.000 0.979 302 G CA -0.193 44.981 45.100 0.122 0.000 0.650 302 G HN 0.683 nan 8.290 nan 0.000 0.529 303 R N 0.273 120.852 120.500 0.132 0.000 2.590 303 R HA 0.346 4.685 4.340 -0.002 0.000 0.274 303 R C 1.020 177.403 176.300 0.139 0.000 1.061 303 R CA -0.449 55.724 56.100 0.122 0.000 1.081 303 R CB 0.545 30.873 30.300 0.048 0.000 0.984 303 R HN 0.355 nan 8.270 nan 0.000 0.448 304 R N 2.919 123.498 120.500 0.133 0.000 2.449 304 R HA -0.006 4.333 4.340 -0.002 0.000 0.296 304 R C -0.499 175.689 176.300 -0.188 0.000 1.047 304 R CA 0.124 56.152 56.100 -0.121 0.000 1.018 304 R CB 0.493 30.798 30.300 0.009 0.000 0.962 304 R HN 0.474 nan 8.270 nan 0.000 0.428 305 R N 3.969 124.283 120.500 -0.310 0.000 2.340 305 R HA 0.140 4.479 4.340 -0.002 0.000 0.300 305 R C -0.098 176.117 176.300 -0.142 0.000 1.069 305 R CA -0.389 55.599 56.100 -0.186 0.000 0.984 305 R CB 0.891 31.093 30.300 -0.163 0.000 1.003 305 R HN 0.513 nan 8.270 nan 0.000 0.459 306 R N 1.318 121.764 120.500 -0.091 0.000 2.449 306 R HA 0.025 4.364 4.340 -0.002 0.000 0.296 306 R C 0.402 176.764 176.300 0.103 0.000 1.047 306 R CA 0.318 56.407 56.100 -0.019 0.000 1.018 306 R CB 0.370 30.691 30.300 0.035 0.000 0.962 306 R HN 0.645 nan 8.270 nan 0.000 0.428 307 T N -0.723 113.843 114.554 0.020 0.000 2.950 307 T HA 0.838 5.187 4.350 -0.002 0.000 0.288 307 T C 0.283 174.894 174.700 -0.148 0.000 1.035 307 T CA -0.597 61.551 62.100 0.080 0.000 1.028 307 T CB 2.321 71.172 68.868 -0.028 0.000 1.109 307 T HN 0.666 nan 8.240 nan 0.000 0.514 308 G N -0.525 108.251 108.800 -0.041 0.000 2.495 308 G HA2 0.485 4.444 3.960 -0.002 0.000 0.294 308 G HA3 0.485 4.444 3.960 -0.002 0.000 0.294 308 G C -1.744 173.142 174.900 -0.025 0.000 1.397 308 G CA -1.280 43.610 45.100 -0.351 0.000 0.790 308 G HN 0.773 nan 8.290 nan 0.000 0.486 309 W N -0.792 120.600 121.300 0.152 0.000 2.049 309 W HA 0.525 5.184 4.660 -0.002 0.000 0.356 309 W C 0.615 177.362 176.519 0.379 0.000 1.323 309 W CA -0.528 56.968 57.345 0.251 0.000 1.336 309 W CB 0.630 30.207 29.460 0.196 0.000 1.176 309 W HN 0.388 nan 8.180 nan 0.000 0.623 310 L N 2.767 124.387 121.223 0.662 0.000 2.360 310 L HA 0.126 4.464 4.340 -0.002 0.000 0.276 310 L C -0.264 176.857 176.870 0.418 0.000 1.121 310 L CA 0.187 55.307 54.840 0.466 0.000 0.845 310 L CB 0.002 42.272 42.059 0.352 0.000 1.143 310 L HN 0.244 nan 8.230 nan 0.000 0.452 311 D N 3.248 123.874 120.400 0.376 0.000 2.456 311 D HA 0.146 4.785 4.640 -0.002 0.000 0.219 311 D C 0.601 176.996 176.300 0.158 0.000 1.126 311 D CA -0.054 54.143 54.000 0.328 0.000 0.890 311 D CB 1.098 42.173 40.800 0.458 0.000 1.025 311 D HN 0.736 nan 8.370 nan 0.000 0.511 312 T N 1.812 116.422 114.554 0.093 0.000 3.007 312 T HA -0.058 4.291 4.350 -0.002 0.000 0.270 312 T C 2.032 176.715 174.700 -0.030 0.000 1.107 312 T CA 0.422 62.529 62.100 0.012 0.000 1.118 312 T CB 0.381 69.243 68.868 -0.011 0.000 0.889 312 T HN 0.265 nan 8.240 nan 0.000 0.506 313 V N 1.570 121.437 119.914 -0.078 0.000 2.379 313 V HA -0.096 4.023 4.120 -0.002 0.000 0.245 313 V C 2.884 178.901 176.094 -0.129 0.000 1.044 313 V CA 1.613 63.773 62.300 -0.233 0.000 1.036 313 V CB -1.134 30.291 31.823 -0.663 0.000 0.664 313 V HN 0.509 nan 8.190 nan 0.000 0.453 314 A N -0.094 122.734 122.820 0.013 0.000 1.898 314 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 314 A C 2.373 179.954 177.584 -0.006 0.000 1.181 314 A CA 1.825 53.913 52.037 0.085 0.000 0.620 314 A CB -0.671 18.421 19.000 0.153 0.000 0.819 314 A HN 0.316 nan 8.150 nan 0.000 0.442 315 V N 0.104 120.014 119.914 -0.006 0.000 2.392 315 V HA -0.262 3.857 4.120 -0.002 0.000 0.249 315 V C 2.520 178.641 176.094 0.045 0.000 1.059 315 V CA 2.186 64.492 62.300 0.010 0.000 1.051 315 V CB -0.838 30.985 31.823 -0.001 0.000 0.658 315 V HN 0.513 nan 8.190 nan 0.000 0.455 316 R N -0.596 119.912 120.500 0.014 0.000 2.237 316 R HA -0.120 4.219 4.340 -0.002 0.000 0.219 316 R C 2.403 178.691 176.300 -0.020 0.000 1.080 316 R CA 0.798 56.899 56.100 0.002 0.000 0.995 316 R CB -0.189 30.093 30.300 -0.029 0.000 0.875 316 R HN 0.296 nan 8.270 nan 0.000 0.462 317 R N 0.672 121.160 120.500 -0.019 0.000 2.080 317 R HA 0.078 4.417 4.340 -0.002 0.000 0.222 317 R C 1.931 178.209 176.300 -0.036 0.000 1.107 317 R CA 1.469 57.556 56.100 -0.021 0.000 0.980 317 R CB -0.507 29.805 30.300 0.019 0.000 0.879 317 R HN 0.155 nan 8.270 nan 0.000 0.439 318 A N 0.007 122.811 122.820 -0.026 0.000 1.883 318 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 318 A C 2.261 179.818 177.584 -0.045 0.000 1.186 318 A CA 1.931 53.949 52.037 -0.031 0.000 0.624 318 A CB -0.933 18.064 19.000 -0.005 0.000 0.822 318 A HN 0.156 nan 8.150 nan 0.000 0.444 319 V N 1.186 121.083 119.914 -0.028 0.000 2.252 319 V HA -0.413 3.706 4.120 -0.002 0.000 0.249 319 V C 2.871 178.897 176.094 -0.113 0.000 1.056 319 V CA 2.623 64.872 62.300 -0.085 0.000 1.022 319 V CB -1.218 30.573 31.823 -0.054 0.000 0.641 319 V HN 0.919 nan 8.190 nan 0.000 0.445 320 Q N -0.198 119.547 119.800 -0.092 0.000 2.083 320 Q HA -0.118 4.220 4.340 -0.002 0.000 0.198 320 Q C 2.205 178.128 176.000 -0.128 0.000 0.969 320 Q CA 1.654 57.394 55.803 -0.105 0.000 0.838 320 Q CB -0.526 28.159 28.738 -0.088 0.000 0.900 320 Q HN 0.532 nan 8.270 nan 0.000 0.436 321 L N 0.995 122.136 121.223 -0.137 0.000 2.079 321 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 321 L C 1.587 178.360 176.870 -0.161 0.000 1.081 321 L CA 1.067 55.795 54.840 -0.188 0.000 0.752 321 L CB -0.373 41.569 42.059 -0.195 0.000 0.896 321 L HN 0.390 nan 8.230 nan 0.000 0.433 322 N N -0.708 117.913 118.700 -0.131 0.000 2.236 322 N HA -0.007 4.732 4.740 -0.002 0.000 0.196 322 N C 0.551 175.970 175.510 -0.152 0.000 1.114 322 N CA 0.896 53.870 53.050 -0.127 0.000 0.859 322 N CB 0.515 38.944 38.487 -0.097 0.000 0.982 322 N HN 0.280 nan 8.380 nan 0.000 0.493 323 S N 0.096 115.701 115.700 -0.159 0.000 3.631 323 S HA -0.210 4.259 4.470 -0.002 0.000 0.366 323 S C 0.264 174.727 174.600 -0.228 0.000 0.993 323 S CA 0.134 58.228 58.200 -0.176 0.000 1.167 323 S CB -2.642 60.463 63.200 -0.159 0.000 0.909 323 S HN 0.334 nan 8.310 nan 0.000 0.478 324 L N 0.716 121.784 121.223 -0.258 0.000 2.573 324 L HA 0.045 4.383 4.340 -0.002 0.000 0.290 324 L C 1.631 178.239 176.870 -0.435 0.000 1.247 324 L CA 0.562 55.187 54.840 -0.359 0.000 0.876 324 L CB 0.137 41.914 42.059 -0.468 0.000 1.123 324 L HN 0.561 nan 8.230 nan 0.000 0.505 325 S N 0.523 115.871 115.700 -0.587 0.000 2.499 325 S HA 0.276 4.745 4.470 -0.002 0.000 0.225 325 S C 0.498 174.709 174.600 -0.648 0.000 1.050 325 S CA 0.353 58.100 58.200 -0.755 0.000 0.928 325 S CB 0.989 63.328 63.200 -1.434 0.000 0.803 325 S HN 0.893 nan 8.310 nan 0.000 0.506 326 G N 0.187 108.654 108.800 -0.556 0.000 2.608 326 G HA2 0.602 4.561 3.960 -0.002 0.000 0.291 326 G HA3 0.602 4.561 3.960 -0.002 0.000 0.291 326 G C -1.910 172.849 174.900 -0.236 0.000 1.425 326 G CA -0.650 44.297 45.100 -0.255 0.000 0.787 326 G HN 0.064 nan 8.290 nan 0.000 0.484 327 F N -0.784 119.187 119.950 0.035 0.000 2.575 327 F HA 0.710 5.236 4.527 -0.002 0.000 0.330 327 F C 0.249 176.074 175.800 0.042 0.000 1.056 327 F CA -1.179 56.837 58.000 0.028 0.000 0.964 327 F CB 2.380 41.385 39.000 0.007 0.000 1.258 327 F HN 0.545 nan 8.300 nan 0.000 0.484 328 C N 4.162 123.635 119.300 0.289 0.000 2.356 328 C HA 0.689 5.147 4.460 -0.002 0.000 0.324 328 C C -1.041 174.015 174.990 0.111 0.000 1.167 328 C CA -0.819 58.290 59.018 0.152 0.000 1.420 328 C CB -0.651 27.150 27.740 0.103 0.000 2.036 328 C HN 0.694 nan 8.230 nan 0.000 0.435 329 L N 7.400 128.671 121.223 0.080 0.000 2.281 329 L HA 0.620 4.958 4.340 -0.002 0.000 0.285 329 L C 0.674 177.585 176.870 0.068 0.000 1.074 329 L CA 0.965 55.833 54.840 0.047 0.000 0.817 329 L CB 1.210 43.298 42.059 0.048 0.000 1.168 329 L HN 0.880 nan 8.230 nan 0.000 0.434 330 T N 0.931 115.524 114.554 0.064 0.000 2.940 330 T HA 0.494 4.843 4.350 -0.002 0.000 0.288 330 T C 0.019 174.784 174.700 0.107 0.000 1.033 330 T CA -0.793 61.348 62.100 0.069 0.000 1.033 330 T CB 1.261 70.152 68.868 0.039 0.000 1.079 330 T HN 0.611 nan 8.240 nan 0.000 0.496 331 K N 0.155 120.630 120.400 0.125 0.000 3.096 331 K HA -0.166 4.153 4.320 -0.002 0.000 0.266 331 K C 0.649 177.416 176.600 0.278 0.000 1.043 331 K CA 0.395 56.801 56.287 0.198 0.000 0.758 331 K CB -1.646 30.983 32.500 0.215 0.000 1.260 331 K HN 0.510 nan 8.250 nan 0.000 0.481 332 L N 1.931 123.303 121.223 0.248 0.000 2.083 332 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 332 L C 2.291 179.381 176.870 0.367 0.000 1.083 332 L CA 2.466 57.497 54.840 0.319 0.000 0.752 332 L CB -0.273 41.930 42.059 0.241 0.000 0.899 332 L HN 0.435 nan 8.230 nan 0.000 0.433 333 D N -1.266 119.312 120.400 0.297 0.000 2.221 333 D HA -0.184 4.455 4.640 -0.002 0.000 0.204 333 D C 1.907 178.371 176.300 0.273 0.000 0.982 333 D CA 1.475 55.667 54.000 0.319 0.000 0.857 333 D CB -0.630 40.367 40.800 0.329 0.000 0.934 333 D HN 0.347 nan 8.370 nan 0.000 0.475 334 V N 0.989 121.046 119.914 0.238 0.000 2.759 334 V HA -0.163 3.955 4.120 -0.002 0.000 0.256 334 V C 2.484 178.622 176.094 0.073 0.000 1.080 334 V CA 0.933 63.303 62.300 0.117 0.000 1.101 334 V CB -0.481 31.431 31.823 0.148 0.000 0.698 334 V HN 0.231 nan 8.190 nan 0.000 0.477 335 L N -0.900 120.398 121.223 0.124 0.000 2.591 335 L HA 0.122 4.461 4.340 -0.002 0.000 0.228 335 L C 0.285 177.013 176.870 -0.236 0.000 1.133 335 L CA -0.064 54.759 54.840 -0.029 0.000 0.880 335 L CB -0.428 41.548 42.059 -0.137 0.000 1.033 335 L HN 0.230 nan 8.230 nan 0.000 0.450 336 D N 1.668 122.052 120.400 -0.027 0.000 2.520 336 D HA 0.200 4.839 4.640 -0.002 0.000 0.243 336 D C 1.266 177.508 176.300 -0.098 0.000 1.160 336 D CA 1.447 55.403 54.000 -0.073 0.000 0.877 336 D CB 0.976 41.876 40.800 0.167 0.000 1.150 336 D HN 0.328 nan 8.370 nan 0.000 0.494 337 G N 2.056 110.692 108.800 -0.274 0.000 2.213 337 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.226 337 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.226 337 G C 0.415 175.114 174.900 -0.335 0.000 0.992 337 G CA -0.427 44.549 45.100 -0.206 0.000 0.632 337 G HN 0.479 nan 8.290 nan 0.000 0.511 338 L N 0.999 121.945 121.223 -0.461 0.000 2.453 338 L HA 0.242 4.581 4.340 -0.002 0.000 0.272 338 L C 1.990 178.658 176.870 -0.336 0.000 1.182 338 L CA -0.371 54.199 54.840 -0.450 0.000 0.858 338 L CB 0.850 42.668 42.059 -0.401 0.000 1.120 338 L HN -0.007 nan 8.230 nan 0.000 0.474 339 K N 2.536 122.787 120.400 -0.248 0.000 2.147 339 K HA -0.080 4.238 4.320 -0.002 0.000 0.205 339 K C 0.157 176.667 176.600 -0.151 0.000 1.049 339 K CA 1.219 57.406 56.287 -0.167 0.000 0.936 339 K CB 0.272 32.694 32.500 -0.130 0.000 0.722 339 K HN 0.814 nan 8.250 nan 0.000 0.446 340 E N -0.963 119.135 120.200 -0.170 0.000 2.375 340 E HA 0.310 4.659 4.350 -0.002 0.000 0.280 340 E C -0.875 175.584 176.600 -0.234 0.000 0.972 340 E CA -0.950 55.347 56.400 -0.173 0.000 0.782 340 E CB 1.641 31.251 29.700 -0.150 0.000 1.229 340 E HN -0.131 nan 8.360 nan 0.000 0.439 341 V N -0.887 118.860 119.914 -0.279 0.000 2.815 341 V HA 0.740 4.859 4.120 -0.002 0.000 0.314 341 V C -0.695 175.060 176.094 -0.564 0.000 1.064 341 V CA -0.898 61.171 62.300 -0.385 0.000 0.952 341 V CB 1.588 33.270 31.823 -0.235 0.000 1.020 341 V HN 0.723 nan 8.190 nan 0.000 0.439 342 K N 2.665 122.452 120.400 -1.021 0.000 2.422 342 K HA 0.756 5.075 4.320 -0.002 0.000 0.251 342 K C -1.886 174.567 176.600 -0.245 0.000 0.933 342 K CA -0.790 54.989 56.287 -0.847 0.000 0.798 342 K CB 2.318 33.792 32.500 -1.711 0.000 1.238 342 K HN 0.455 nan 8.250 nan 0.000 0.428 343 L N 1.448 122.687 121.223 0.026 0.000 2.346 343 L HA 0.350 4.689 4.340 -0.002 0.000 0.276 343 L C -0.723 176.331 176.870 0.307 0.000 1.006 343 L CA -0.793 54.161 54.840 0.191 0.000 0.817 343 L CB 1.620 43.729 42.059 0.084 0.000 1.272 343 L HN 0.779 nan 8.230 nan 0.000 0.421 344 C N 4.306 123.800 119.300 0.324 0.000 2.373 344 C HA 0.437 4.896 4.460 -0.002 0.000 0.354 344 C C 1.643 176.673 174.990 0.067 0.000 1.249 344 C CA -0.337 58.785 59.018 0.173 0.000 1.784 344 C CB -0.655 27.191 27.740 0.177 0.000 2.408 344 C HN 0.704 nan 8.230 nan 0.000 0.542 345 V N 3.828 123.755 119.914 0.021 0.000 3.471 345 V HA 0.562 4.681 4.120 -0.002 0.000 0.258 345 V C 0.804 176.858 176.094 -0.066 0.000 1.192 345 V CA 0.991 63.281 62.300 -0.017 0.000 1.116 345 V CB -1.009 30.814 31.823 0.001 0.000 0.792 345 V HN 1.177 nan 8.190 nan 0.000 0.459 346 A N -1.272 121.507 122.820 -0.068 0.000 2.564 346 A HA 0.785 5.103 4.320 -0.002 0.000 0.291 346 A C -2.062 175.549 177.584 0.045 0.000 1.102 346 A CA -0.538 51.444 52.037 -0.092 0.000 0.660 346 A CB 0.990 19.965 19.000 -0.041 0.000 1.283 346 A HN 0.131 nan 8.150 nan 0.000 0.430 347 Y N 0.027 120.295 120.300 -0.054 0.000 2.393 347 Y HA 0.717 5.266 4.550 -0.002 0.000 0.341 347 Y C 0.358 176.229 175.900 -0.049 0.000 0.988 347 Y CA -1.204 56.862 58.100 -0.057 0.000 1.078 347 Y CB 1.812 40.228 38.460 -0.075 0.000 1.203 347 Y HN 0.737 nan 8.280 nan 0.000 0.453 348 R N 3.483 124.050 120.500 0.112 0.000 2.198 348 R HA 0.404 4.743 4.340 -0.002 0.000 0.339 348 R C -0.829 175.486 176.300 0.025 0.000 1.020 348 R CA -0.382 55.748 56.100 0.049 0.000 0.864 348 R CB 0.151 30.466 30.300 0.026 0.000 1.105 348 R HN 0.455 nan 8.270 nan 0.000 0.463 349 M N 6.710 126.325 119.600 0.024 0.000 2.242 349 M HA 0.249 4.728 4.480 -0.002 0.000 0.344 349 M C -1.456 174.845 176.300 0.001 0.000 1.140 349 M CA -2.751 52.551 55.300 0.003 0.000 1.160 349 M CB 0.612 33.215 32.600 0.004 0.000 1.491 349 M HN 0.399 nan 8.290 nan 0.000 0.459 350 P HA -0.181 nan 4.420 nan 0.000 0.220 350 P C 0.267 177.571 177.300 0.006 0.000 1.144 350 P CA 1.321 64.423 63.100 0.004 0.000 0.800 350 P CB 0.057 31.761 31.700 0.007 0.000 0.772 351 D N -3.187 117.216 120.400 0.005 0.000 2.350 351 D HA 0.143 4.782 4.640 -0.002 0.000 0.213 351 D C 1.490 177.794 176.300 0.006 0.000 1.031 351 D CA 0.757 54.761 54.000 0.006 0.000 0.861 351 D CB -0.457 40.346 40.800 0.005 0.000 0.926 351 D HN 0.214 nan 8.370 nan 0.000 0.520 352 G N -0.155 108.649 108.800 0.007 0.000 2.428 352 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.199 352 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.199 352 G C 0.262 175.167 174.900 0.009 0.000 1.005 352 G CA -0.412 44.693 45.100 0.008 0.000 0.671 352 G HN 0.346 nan 8.290 nan 0.000 0.485 353 R N 1.405 121.910 120.500 0.007 0.000 2.643 353 R HA 0.464 4.803 4.340 -0.002 0.000 0.270 353 R C 0.112 176.420 176.300 0.013 0.000 1.061 353 R CA 0.149 56.253 56.100 0.007 0.000 1.107 353 R CB 0.769 31.071 30.300 0.003 0.000 0.999 353 R HN 0.433 nan 8.270 nan 0.000 0.460 354 E N 2.440 122.647 120.200 0.012 0.000 2.175 354 E HA 0.323 4.671 4.350 -0.002 0.000 0.278 354 E C -1.355 175.250 176.600 0.007 0.000 0.969 354 E CA -0.588 55.822 56.400 0.018 0.000 0.796 354 E CB 1.611 31.318 29.700 0.011 0.000 1.104 354 E HN 0.232 nan 8.360 nan 0.000 0.395 355 V N 2.955 122.877 119.914 0.014 0.000 3.102 355 V HA 0.425 4.544 4.120 -0.002 0.000 0.312 355 V C 0.090 176.136 176.094 -0.081 0.000 1.135 355 V CA -0.095 62.192 62.300 -0.022 0.000 1.022 355 V CB 2.441 34.258 31.823 -0.011 0.000 1.056 355 V HN 0.911 nan 8.190 nan 0.000 0.436 356 T N -1.305 113.179 114.554 -0.116 0.000 3.296 356 T HA 0.377 4.726 4.350 -0.002 0.000 0.285 356 T C 0.092 174.669 174.700 -0.204 0.000 1.014 356 T CA -0.173 61.819 62.100 -0.181 0.000 0.920 356 T CB -0.132 68.664 68.868 -0.119 0.000 1.143 356 T HN 0.576 nan 8.240 nan 0.000 0.522 357 T N 2.798 117.236 114.554 -0.194 0.000 2.887 357 T HA 0.641 4.989 4.350 -0.002 0.000 0.288 357 T C 0.017 174.604 174.700 -0.189 0.000 1.021 357 T CA -0.599 61.407 62.100 -0.157 0.000 1.000 357 T CB 1.934 70.749 68.868 -0.090 0.000 1.034 357 T HN 0.498 nan 8.240 nan 0.000 0.467 358 T N 1.142 115.607 114.554 -0.149 0.000 2.922 358 T HA 0.633 4.981 4.350 -0.002 0.000 0.285 358 T C -2.673 171.889 174.700 -0.230 0.000 1.005 358 T CA -1.815 60.184 62.100 -0.167 0.000 1.061 358 T CB 0.706 69.578 68.868 0.006 0.000 1.007 358 T HN 0.176 nan 8.240 nan 0.000 0.502 359 P HA 0.347 nan 4.420 nan 0.000 0.276 359 P C 0.595 177.825 177.300 -0.118 0.000 1.261 359 P CA -0.785 62.060 63.100 -0.424 0.000 0.800 359 P CB 0.709 31.941 31.700 -0.781 0.000 1.066 360 L N 0.059 121.340 121.223 0.096 0.000 2.255 360 L HA 0.235 4.574 4.340 -0.002 0.000 0.196 360 L C 1.248 178.418 176.870 0.500 0.000 1.202 360 L CA 0.324 55.336 54.840 0.286 0.000 0.819 360 L CB -1.231 40.928 42.059 0.166 0.000 1.006 360 L HN 0.346 nan 8.230 nan 0.000 0.480 361 A N -0.215 122.823 122.820 0.362 0.000 2.448 361 A HA 0.349 4.668 4.320 -0.002 0.000 0.239 361 A C 1.330 179.236 177.584 0.537 0.000 1.080 361 A CA 0.528 52.801 52.037 0.392 0.000 0.779 361 A CB 0.416 19.586 19.000 0.285 0.000 1.026 361 A HN 0.475 nan 8.150 nan 0.000 0.499 362 A N 0.778 123.843 122.820 0.407 0.000 1.917 362 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 362 A C 1.630 179.454 177.584 0.399 0.000 1.182 362 A CA 2.321 54.561 52.037 0.338 0.000 0.633 362 A CB -0.747 18.480 19.000 0.377 0.000 0.819 362 A HN 0.829 nan 8.150 nan 0.000 0.448 363 D N 0.250 120.845 120.400 0.325 0.000 2.123 363 D HA -0.135 4.504 4.640 -0.002 0.000 0.196 363 D C 1.091 177.540 176.300 0.248 0.000 0.992 363 D CA 1.654 55.803 54.000 0.248 0.000 0.833 363 D CB -0.624 40.289 40.800 0.190 0.000 0.954 363 D HN 0.552 nan 8.370 nan 0.000 0.455 364 D N -1.079 119.484 120.400 0.272 0.000 2.392 364 D HA -0.103 4.535 4.640 -0.002 0.000 0.228 364 D C 1.037 177.415 176.300 0.130 0.000 1.003 364 D CA 0.330 54.429 54.000 0.165 0.000 0.917 364 D CB -0.308 40.551 40.800 0.098 0.000 0.890 364 D HN 0.398 nan 8.370 nan 0.000 0.532 365 W N 1.009 122.354 121.300 0.075 0.000 3.290 365 W HA 0.262 4.921 4.660 -0.002 0.000 0.287 365 W C 1.672 178.198 176.519 0.011 0.000 1.288 365 W CA -0.515 56.855 57.345 0.041 0.000 1.725 365 W CB 0.050 29.554 29.460 0.072 0.000 1.103 365 W HN -0.155 nan 8.180 nan 0.000 0.670 366 K N 0.167 120.700 120.400 0.223 0.000 1.988 366 K HA -0.232 4.086 4.320 -0.002 0.000 0.231 366 K C 2.035 178.685 176.600 0.084 0.000 1.044 366 K CA 2.040 58.407 56.287 0.132 0.000 1.013 366 K CB -1.074 31.487 32.500 0.102 0.000 0.736 366 K HN 0.215 nan 8.250 nan 0.000 0.446 367 G N 0.279 109.109 108.800 0.050 0.000 3.233 367 G HA2 0.130 4.089 3.960 -0.002 0.000 0.227 367 G HA3 0.130 4.089 3.960 -0.002 0.000 0.227 367 G C -0.042 174.856 174.900 -0.003 0.000 1.175 367 G CA -0.328 44.787 45.100 0.025 0.000 0.781 367 G HN 0.047 nan 8.290 nan 0.000 0.542 368 V N 1.877 121.775 119.914 -0.028 0.000 2.509 368 V HA 0.058 4.177 4.120 -0.002 0.000 0.297 368 V C -0.041 175.972 176.094 -0.135 0.000 1.014 368 V CA 0.301 62.521 62.300 -0.133 0.000 1.127 368 V CB 0.697 32.347 31.823 -0.287 0.000 0.925 368 V HN 0.260 nan 8.190 nan 0.000 0.480 369 E N 7.558 127.693 120.200 -0.109 0.000 2.179 369 E HA 0.418 4.767 4.350 -0.002 0.000 0.275 369 E C -2.476 174.080 176.600 -0.074 0.000 0.945 369 E CA -2.022 54.341 56.400 -0.063 0.000 0.792 369 E CB 2.153 31.846 29.700 -0.012 0.000 1.125 369 E HN 0.408 nan 8.360 nan 0.000 0.397 370 P HA 0.336 nan 4.420 nan 0.000 0.286 370 P C -0.313 176.804 177.300 -0.306 0.000 1.269 370 P CA -0.220 62.770 63.100 -0.183 0.000 0.787 370 P CB 0.920 32.402 31.700 -0.362 0.000 0.920 371 I N 4.391 124.831 120.570 -0.215 0.000 2.362 371 I HA 0.308 4.477 4.170 -0.002 0.000 0.289 371 I C -0.089 175.933 176.117 -0.159 0.000 0.994 371 I CA -0.817 60.407 61.300 -0.127 0.000 1.158 371 I CB 0.723 38.713 38.000 -0.017 0.000 1.315 371 I HN 0.296 nan 8.210 nan 0.000 0.451 372 Y N 3.845 124.167 120.300 0.036 0.000 2.567 372 Y HA 0.477 5.026 4.550 -0.002 0.000 0.333 372 Y C 0.175 176.053 175.900 -0.037 0.000 1.106 372 Y CA -0.893 57.200 58.100 -0.012 0.000 1.157 372 Y CB 1.179 39.586 38.460 -0.088 0.000 1.277 372 Y HN 0.420 nan 8.280 nan 0.000 0.490 373 E N 0.607 120.893 120.200 0.143 0.000 2.158 373 E HA 0.366 4.715 4.350 -0.002 0.000 0.271 373 E C -1.206 175.384 176.600 -0.016 0.000 0.911 373 E CA -0.636 55.794 56.400 0.050 0.000 0.767 373 E CB 1.574 31.297 29.700 0.040 0.000 1.120 373 E HN 0.539 nan 8.360 nan 0.000 0.405 374 T N 4.126 118.653 114.554 -0.046 0.000 2.767 374 T HA 0.463 4.811 4.350 -0.002 0.000 0.284 374 T C -0.045 174.620 174.700 -0.058 0.000 0.973 374 T CA -0.383 61.647 62.100 -0.118 0.000 0.996 374 T CB 0.559 69.347 68.868 -0.134 0.000 0.927 374 T HN 0.275 nan 8.240 nan 0.000 0.456 375 M N 4.374 123.942 119.600 -0.053 0.000 2.602 375 M HA 0.459 4.938 4.480 -0.002 0.000 0.312 375 M C -2.423 173.882 176.300 0.008 0.000 1.181 375 M CA -2.543 52.770 55.300 0.023 0.000 0.910 375 M CB 2.439 35.113 32.600 0.122 0.000 1.723 375 M HN 0.271 nan 8.290 nan 0.000 0.459 376 P HA 0.176 nan 4.420 nan 0.000 0.279 376 P C -0.383 176.975 177.300 0.096 0.000 1.239 376 P CA -0.039 63.085 63.100 0.039 0.000 0.789 376 P CB 0.804 32.537 31.700 0.055 0.000 0.933 377 G N 1.880 110.670 108.800 -0.016 0.000 2.504 377 G HA2 0.493 4.452 3.960 -0.002 0.000 0.257 377 G HA3 0.493 4.452 3.960 -0.002 0.000 0.257 377 G C -1.282 173.714 174.900 0.161 0.000 1.451 377 G CA -0.722 44.295 45.100 -0.138 0.000 1.059 377 G HN 0.698 nan 8.290 nan 0.000 0.550 378 W N -2.293 118.985 121.300 -0.037 0.000 3.425 378 W HA 0.538 5.197 4.660 -0.002 0.000 0.318 378 W C 0.465 176.982 176.519 -0.004 0.000 1.201 378 W CA -0.300 57.037 57.345 -0.014 0.000 1.212 378 W CB 0.898 30.356 29.460 -0.003 0.000 1.355 378 W HN 0.563 nan 8.180 nan 0.000 0.515 379 S N -0.296 115.487 115.700 0.137 0.000 2.478 379 S HA 0.078 4.547 4.470 -0.002 0.000 0.222 379 S C 0.195 174.877 174.600 0.136 0.000 1.008 379 S CA 0.185 58.424 58.200 0.065 0.000 0.928 379 S CB -0.233 62.991 63.200 0.039 0.000 0.781 379 S HN 0.565 nan 8.310 nan 0.000 0.518 380 E N 2.401 122.734 120.200 0.221 0.000 2.418 380 E HA 0.336 4.685 4.350 -0.002 0.000 0.261 380 E C -0.223 176.529 176.600 0.254 0.000 1.070 380 E CA 0.008 56.529 56.400 0.201 0.000 0.931 380 E CB 0.421 30.225 29.700 0.172 0.000 0.954 380 E HN 0.226 nan 8.360 nan 0.000 0.439 381 S N 0.529 116.342 115.700 0.188 0.000 2.489 381 S HA 0.159 4.628 4.470 -0.002 0.000 0.277 381 S C 0.674 175.402 174.600 0.214 0.000 1.230 381 S CA -0.181 58.144 58.200 0.207 0.000 1.053 381 S CB 0.323 63.620 63.200 0.162 0.000 0.955 381 S HN 0.613 nan 8.310 nan 0.000 0.488 382 T N 2.807 117.516 114.554 0.259 0.000 3.022 382 T HA 0.220 4.568 4.350 -0.002 0.000 0.250 382 T C 0.473 175.285 174.700 0.185 0.000 1.060 382 T CA -0.372 61.839 62.100 0.186 0.000 1.013 382 T CB -0.448 68.526 68.868 0.176 0.000 0.982 382 T HN 0.554 nan 8.240 nan 0.000 0.508 383 F N 3.244 123.258 119.950 0.106 0.000 2.604 383 F HA 0.352 4.878 4.527 -0.002 0.000 0.393 383 F C 1.528 177.366 175.800 0.062 0.000 1.043 383 F CA 1.307 59.356 58.000 0.083 0.000 1.227 383 F CB -0.177 38.867 39.000 0.074 0.000 1.016 383 F HN 0.433 nan 8.300 nan 0.000 0.556 384 G N 3.472 111.921 108.800 -0.584 0.000 2.225 384 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.254 384 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.254 384 G C 0.073 174.897 174.900 -0.128 0.000 0.988 384 G CA -0.029 44.853 45.100 -0.363 0.000 0.625 384 G HN 0.800 nan 8.290 nan 0.000 0.527 385 V N 1.173 121.051 119.914 -0.060 0.000 2.557 385 V HA 0.192 4.311 4.120 -0.002 0.000 0.301 385 V C 1.340 177.410 176.094 -0.040 0.000 1.026 385 V CA 1.605 63.891 62.300 -0.022 0.000 1.137 385 V CB 1.188 33.012 31.823 0.003 0.000 0.917 385 V HN 0.447 nan 8.190 nan 0.000 0.484 386 K N 2.719 123.102 120.400 -0.028 0.000 2.399 386 K HA 0.312 4.631 4.320 -0.002 0.000 0.204 386 K C -0.301 176.291 176.600 -0.014 0.000 1.023 386 K CA -0.050 56.222 56.287 -0.025 0.000 1.127 386 K CB 0.495 32.982 32.500 -0.022 0.000 0.856 386 K HN 0.796 nan 8.250 nan 0.000 0.514 387 D N -0.753 119.640 120.400 -0.012 0.000 2.886 387 D HA 0.178 4.816 4.640 -0.002 0.000 0.216 387 D C 0.303 176.595 176.300 -0.014 0.000 1.256 387 D CA -0.555 53.440 54.000 -0.009 0.000 0.844 387 D CB 1.235 42.032 40.800 -0.005 0.000 1.669 387 D HN -0.201 nan 8.370 nan 0.000 0.513 388 R N 0.727 121.218 120.500 -0.015 0.000 2.170 388 R HA -0.103 4.236 4.340 -0.002 0.000 0.242 388 R C 1.537 177.820 176.300 -0.028 0.000 1.145 388 R CA 1.372 57.456 56.100 -0.025 0.000 0.984 388 R CB -0.096 30.191 30.300 -0.021 0.000 0.869 388 R HN 0.316 nan 8.270 nan 0.000 0.455 389 S N -0.411 115.278 115.700 -0.017 0.000 2.419 389 S HA -0.093 4.375 4.470 -0.002 0.000 0.233 389 S C 1.784 176.376 174.600 -0.014 0.000 1.016 389 S CA 1.217 59.408 58.200 -0.014 0.000 0.974 389 S CB 0.003 63.199 63.200 -0.006 0.000 0.786 389 S HN 0.617 nan 8.310 nan 0.000 0.492 390 G N 0.509 109.301 108.800 -0.013 0.000 2.880 390 G HA2 0.249 4.208 3.960 -0.002 0.000 0.209 390 G HA3 0.249 4.208 3.960 -0.002 0.000 0.209 390 G C 0.265 175.152 174.900 -0.023 0.000 1.157 390 G CA -0.216 44.881 45.100 -0.006 0.000 0.779 390 G HN 0.346 nan 8.290 nan 0.000 0.539 391 L N 2.460 123.651 121.223 -0.053 0.000 2.305 391 L HA 0.310 4.649 4.340 -0.002 0.000 0.281 391 L C -1.721 175.067 176.870 -0.136 0.000 1.085 391 L CA -1.929 52.843 54.840 -0.114 0.000 0.813 391 L CB 1.326 43.305 42.059 -0.133 0.000 1.157 391 L HN -0.022 nan 8.230 nan 0.000 0.436 392 P HA 0.005 nan 4.420 nan 0.000 0.272 392 P C -0.124 177.067 177.300 -0.181 0.000 1.230 392 P CA -0.415 62.596 63.100 -0.147 0.000 0.788 392 P CB 1.034 32.668 31.700 -0.110 0.000 0.949 393 Q N 1.902 121.651 119.800 -0.085 0.000 2.181 393 Q HA -0.173 4.166 4.340 -0.002 0.000 0.205 393 Q C 2.056 178.014 176.000 -0.069 0.000 0.980 393 Q CA 2.469 58.234 55.803 -0.062 0.000 0.862 393 Q CB -1.247 27.482 28.738 -0.014 0.000 0.905 393 Q HN 0.563 nan 8.270 nan 0.000 0.429 394 A N 0.218 123.011 122.820 -0.045 0.000 1.858 394 A HA -0.061 4.258 4.320 -0.002 0.000 0.216 394 A C 2.319 179.780 177.584 -0.204 0.000 1.190 394 A CA 2.049 54.113 52.037 0.046 0.000 0.617 394 A CB -1.370 17.838 19.000 0.347 0.000 0.827 394 A HN 0.515 nan 8.150 nan 0.000 0.443 395 A N -0.214 122.111 122.820 -0.825 0.000 1.892 395 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 395 A C 2.201 179.548 177.584 -0.395 0.000 1.188 395 A CA 1.750 53.065 52.037 -1.204 0.000 0.631 395 A CB -0.775 17.396 19.000 -1.382 0.000 0.822 395 A HN 0.496 nan 8.150 nan 0.000 0.447 396 L N -0.696 120.372 121.223 -0.258 0.000 2.083 396 L HA -0.239 4.100 4.340 -0.002 0.000 0.209 396 L C 2.362 179.209 176.870 -0.037 0.000 1.083 396 L CA 1.726 56.499 54.840 -0.110 0.000 0.752 396 L CB -0.710 41.297 42.059 -0.085 0.000 0.899 396 L HN 0.548 nan 8.230 nan 0.000 0.433 397 N N -1.098 117.593 118.700 -0.016 0.000 2.106 397 N HA -0.250 4.489 4.740 -0.002 0.000 0.188 397 N C 1.880 177.452 175.510 0.103 0.000 1.029 397 N CA 1.076 54.151 53.050 0.043 0.000 0.848 397 N CB -0.219 38.306 38.487 0.064 0.000 1.007 397 N HN 0.185 nan 8.380 nan 0.000 0.423 398 Y N 2.198 122.497 120.300 -0.002 0.000 2.081 398 Y HA -0.232 4.317 4.550 -0.002 0.000 0.280 398 Y C 2.078 177.993 175.900 0.024 0.000 1.163 398 Y CA 1.447 59.582 58.100 0.058 0.000 1.135 398 Y CB -0.480 38.068 38.460 0.146 0.000 0.970 398 Y HN 0.024 nan 8.280 nan 0.000 0.498 399 I N 0.047 120.675 120.570 0.097 0.000 2.091 399 I HA -0.382 3.787 4.170 -0.002 0.000 0.239 399 I C 2.479 178.572 176.117 -0.040 0.000 1.061 399 I CA 2.003 63.300 61.300 -0.006 0.000 1.317 399 I CB -0.525 37.485 38.000 0.017 0.000 1.031 399 I HN 0.138 nan 8.210 nan 0.000 0.401 400 K N 1.310 121.703 120.400 -0.012 0.000 2.063 400 K HA -0.242 4.077 4.320 -0.002 0.000 0.208 400 K C 2.121 178.708 176.600 -0.022 0.000 1.048 400 K CA 1.637 57.919 56.287 -0.009 0.000 0.928 400 K CB -0.341 32.159 32.500 0.001 0.000 0.713 400 K HN -0.029 nan 8.250 nan 0.000 0.442 401 R N 0.596 121.077 120.500 -0.031 0.000 2.096 401 R HA 0.076 4.414 4.340 -0.002 0.000 0.235 401 R C 2.138 178.389 176.300 -0.081 0.000 1.127 401 R CA 1.574 57.649 56.100 -0.042 0.000 0.968 401 R CB -0.586 29.700 30.300 -0.024 0.000 0.861 401 R HN 0.390 nan 8.270 nan 0.000 0.440 402 I N 0.334 120.812 120.570 -0.153 0.000 2.226 402 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 402 I C 1.960 178.039 176.117 -0.064 0.000 1.100 402 I CA 1.621 62.816 61.300 -0.176 0.000 1.374 402 I CB -0.342 37.479 38.000 -0.299 0.000 1.057 402 I HN 0.296 nan 8.210 nan 0.000 0.413 403 E N 0.819 121.007 120.200 -0.021 0.000 2.051 403 E HA -0.249 4.100 4.350 -0.002 0.000 0.192 403 E C 2.086 178.703 176.600 0.029 0.000 0.991 403 E CA 1.349 57.778 56.400 0.047 0.000 0.799 403 E CB -0.149 29.576 29.700 0.042 0.000 0.748 403 E HN 0.524 nan 8.360 nan 0.000 0.449 404 E N 0.839 121.040 120.200 0.002 0.000 2.058 404 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 404 E C 2.202 178.800 176.600 -0.003 0.000 0.997 404 E CA 0.940 57.339 56.400 -0.001 0.000 0.801 404 E CB -0.102 29.594 29.700 -0.007 0.000 0.746 404 E HN 0.210 nan 8.360 nan 0.000 0.450 405 L N 0.505 121.721 121.223 -0.011 0.000 2.093 405 L HA -0.149 4.189 4.340 -0.002 0.000 0.208 405 L C 2.731 179.603 176.870 0.004 0.000 1.085 405 L CA 1.594 56.426 54.840 -0.013 0.000 0.755 405 L CB -0.604 41.437 42.059 -0.030 0.000 0.904 405 L HN 0.347 nan 8.230 nan 0.000 0.435 406 T N -4.548 110.029 114.554 0.039 0.000 3.031 406 T HA 0.182 4.530 4.350 -0.002 0.000 0.254 406 T C 1.558 176.295 174.700 0.062 0.000 1.060 406 T CA 0.587 62.743 62.100 0.094 0.000 1.135 406 T CB 0.365 69.399 68.868 0.276 0.000 0.896 406 T HN 0.406 nan 8.240 nan 0.000 0.472 407 G N 0.676 109.505 108.800 0.050 0.000 2.159 407 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.256 407 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.256 407 G C -0.006 174.889 174.900 -0.009 0.000 0.977 407 G CA 0.024 45.129 45.100 0.009 0.000 0.652 407 G HN 0.782 nan 8.290 nan 0.000 0.531 408 V N 2.535 122.471 119.914 0.035 0.000 2.540 408 V HA 0.609 4.727 4.120 -0.002 0.000 0.302 408 V C -1.683 174.464 176.094 0.087 0.000 1.035 408 V CA -1.567 60.691 62.300 -0.070 0.000 0.873 408 V CB 2.332 33.912 31.823 -0.404 0.000 0.992 408 V HN 0.193 nan 8.190 nan 0.000 0.428 409 P HA 0.334 nan 4.420 nan 0.000 0.277 409 P C -0.625 176.786 177.300 0.185 0.000 1.240 409 P CA -0.236 62.922 63.100 0.096 0.000 0.798 409 P CB 1.387 33.110 31.700 0.039 0.000 0.979 410 I N 2.841 123.522 120.570 0.185 0.000 2.276 410 I HA 0.071 4.240 4.170 -0.002 0.000 0.290 410 I C 0.755 176.945 176.117 0.122 0.000 1.109 410 I CA -0.066 61.349 61.300 0.193 0.000 1.229 410 I CB 0.282 38.357 38.000 0.125 0.000 1.452 410 I HN 0.164 nan 8.210 nan 0.000 0.497 411 D N 5.424 125.902 120.400 0.129 0.000 2.277 411 D HA 0.171 4.809 4.640 -0.002 0.000 0.208 411 D C 0.487 176.824 176.300 0.061 0.000 0.962 411 D CA 1.283 55.337 54.000 0.091 0.000 0.865 411 D CB 0.520 41.389 40.800 0.114 0.000 0.939 411 D HN 0.355 nan 8.370 nan 0.000 0.510 412 I N 0.705 121.318 120.570 0.073 0.000 2.619 412 I HA 0.327 4.495 4.170 -0.002 0.000 0.292 412 I C -0.789 175.360 176.117 0.053 0.000 1.100 412 I CA -0.696 60.632 61.300 0.047 0.000 1.043 412 I CB 2.773 40.794 38.000 0.034 0.000 1.239 412 I HN -0.355 nan 8.210 nan 0.000 0.420 413 I N 4.028 124.619 120.570 0.036 0.000 2.436 413 I HA 0.307 4.476 4.170 -0.002 0.000 0.289 413 I C -0.173 175.958 176.117 0.024 0.000 1.010 413 I CA -0.430 60.892 61.300 0.037 0.000 1.098 413 I CB 2.108 40.125 38.000 0.029 0.000 1.266 413 I HN 0.451 nan 8.210 nan 0.000 0.434 414 S N 2.983 118.703 115.700 0.033 0.000 2.433 414 S HA 0.397 4.866 4.470 -0.002 0.000 0.310 414 S C 0.549 175.159 174.600 0.018 0.000 1.097 414 S CA -0.445 57.764 58.200 0.015 0.000 1.103 414 S CB 0.706 63.919 63.200 0.022 0.000 0.992 414 S HN 0.761 nan 8.310 nan 0.000 0.469 415 T N 1.169 115.701 114.554 -0.038 0.000 3.174 415 T HA 0.591 4.939 4.350 -0.002 0.000 0.269 415 T C 0.591 175.157 174.700 -0.224 0.000 1.017 415 T CA 0.043 62.105 62.100 -0.062 0.000 0.899 415 T CB 0.078 68.901 68.868 -0.074 0.000 1.077 415 T HN 0.934 nan 8.240 nan 0.000 0.552 416 G N 1.614 110.297 108.800 -0.195 0.000 2.387 416 G HA2 0.484 4.443 3.960 -0.002 0.000 0.294 416 G HA3 0.484 4.443 3.960 -0.002 0.000 0.294 416 G C -2.696 172.160 174.900 -0.072 0.000 1.509 416 G CA -0.847 44.092 45.100 -0.268 0.000 0.806 416 G HN -0.213 nan 8.290 nan 0.000 0.546 417 P HA -0.006 nan 4.420 nan 0.000 0.217 417 P C 0.341 177.656 177.300 0.024 0.000 1.151 417 P CA 0.664 63.796 63.100 0.054 0.000 0.828 417 P CB 0.157 31.920 31.700 0.105 0.000 0.788 418 D N 0.229 120.637 120.400 0.013 0.000 2.449 418 D HA -0.073 4.566 4.640 -0.002 0.000 0.236 418 D C 1.529 177.821 176.300 -0.013 0.000 1.149 418 D CA 0.022 54.026 54.000 0.007 0.000 0.878 418 D CB 0.899 41.705 40.800 0.011 0.000 1.198 418 D HN -0.116 nan 8.370 nan 0.000 0.446 419 R N 1.324 121.823 120.500 -0.002 0.000 2.119 419 R HA -0.212 4.127 4.340 -0.002 0.000 0.246 419 R C 1.745 178.036 176.300 -0.014 0.000 1.146 419 R CA 2.309 58.407 56.100 -0.005 0.000 0.962 419 R CB -0.360 29.942 30.300 0.002 0.000 0.863 419 R HN 0.573 nan 8.270 nan 0.000 0.442 420 T N -2.648 111.894 114.554 -0.019 0.000 3.081 420 T HA 0.097 4.445 4.350 -0.002 0.000 0.250 420 T C 0.419 175.089 174.700 -0.050 0.000 1.100 420 T CA 0.048 62.133 62.100 -0.025 0.000 1.038 420 T CB 0.185 69.044 68.868 -0.015 0.000 0.962 420 T HN 0.310 nan 8.240 nan 0.000 0.516 421 E N 2.180 122.330 120.200 -0.083 0.000 2.346 421 E HA 0.234 4.583 4.350 -0.002 0.000 0.317 421 E C -0.631 175.905 176.600 -0.107 0.000 1.404 421 E CA -0.196 56.115 56.400 -0.148 0.000 1.534 421 E CB -0.157 29.374 29.700 -0.282 0.000 1.309 421 E HN 0.411 nan 8.360 nan 0.000 0.499 422 T N 0.571 115.087 114.554 -0.063 0.000 2.868 422 T HA 0.405 4.754 4.350 -0.002 0.000 0.306 422 T C -0.681 174.005 174.700 -0.023 0.000 1.224 422 T CA -0.722 61.357 62.100 -0.036 0.000 1.012 422 T CB 1.720 70.575 68.868 -0.021 0.000 1.221 422 T HN 0.125 nan 8.240 nan 0.000 0.499 423 M N 2.612 122.205 119.600 -0.011 0.000 2.134 423 M HA 0.554 5.033 4.480 -0.002 0.000 0.310 423 M C -1.551 174.751 176.300 0.003 0.000 0.966 423 M CA -0.636 54.662 55.300 -0.005 0.000 0.922 423 M CB 0.688 33.287 32.600 -0.003 0.000 1.537 423 M HN 0.515 nan 8.290 nan 0.000 0.424 424 I N 6.115 126.686 120.570 0.002 0.000 2.330 424 I HA 0.150 4.319 4.170 -0.002 0.000 0.286 424 I C 0.431 176.552 176.117 0.006 0.000 1.025 424 I CA -0.206 61.095 61.300 0.003 0.000 1.197 424 I CB 1.231 39.230 38.000 -0.001 0.000 1.358 424 I HN 0.824 nan 8.210 nan 0.000 0.467 425 L N 5.220 126.450 121.223 0.011 0.000 2.202 425 L HA 0.229 4.568 4.340 -0.002 0.000 0.205 425 L C 1.129 178.007 176.870 0.013 0.000 1.083 425 L CA 0.556 55.405 54.840 0.014 0.000 0.790 425 L CB -0.086 41.986 42.059 0.022 0.000 0.942 425 L HN 0.503 nan 8.230 nan 0.000 0.452 426 R N 0.517 121.023 120.500 0.009 0.000 2.515 426 R HA 0.151 4.490 4.340 -0.002 0.000 0.291 426 R C -1.489 174.780 176.300 -0.052 0.000 1.046 426 R CA -0.508 55.591 56.100 -0.002 0.000 0.914 426 R CB 1.478 31.794 30.300 0.028 0.000 1.191 426 R HN -0.119 nan 8.270 nan 0.000 0.435 427 D N 5.641 126.003 120.400 -0.064 0.000 2.295 427 D HA 0.144 4.783 4.640 -0.002 0.000 0.248 427 D C -1.727 174.423 176.300 -0.251 0.000 1.154 427 D CA -2.018 51.914 54.000 -0.113 0.000 0.857 427 D CB 2.005 42.794 40.800 -0.019 0.000 1.117 427 D HN 0.295 nan 8.370 nan 0.000 0.468 428 P HA -0.151 nan 4.420 nan 0.000 0.217 428 P C 1.210 178.118 177.300 -0.653 0.000 1.151 428 P CA 0.972 63.465 63.100 -1.011 0.000 0.849 428 P CB 0.060 31.062 31.700 -1.163 0.000 0.787 429 F N 0.518 120.222 119.950 -0.410 0.000 2.134 429 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 429 F C 1.631 177.205 175.800 -0.376 0.000 1.097 429 F CA 1.868 59.561 58.000 -0.512 0.000 1.264 429 F CB -1.338 37.331 39.000 -0.552 0.000 1.001 429 F HN 0.102 nan 8.300 nan 0.000 0.479 430 D N -1.469 118.933 120.400 0.002 0.000 2.369 430 D HA 0.327 4.966 4.640 -0.002 0.000 0.211 430 D C 0.702 177.004 176.300 0.004 0.000 1.077 430 D CA 0.234 54.252 54.000 0.031 0.000 0.842 430 D CB -0.060 40.788 40.800 0.080 0.000 0.947 430 D HN 0.108 nan 8.370 nan 0.000 0.509 431 A N 0.000 122.791 122.820 -0.048 0.000 2.254 431 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 431 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 431 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486