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 3nig_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNLDPVQLTF YAGPNGSQFG FSLDFHKDSH GRVAIVVGAP RTLGPSQEET DATA SEQUENCE GGVFLcPWRA EGGQcPSLLF DLRDETRNVG SQTLQTFKAR QGLGASVVSW DATA SEQUENCE SDVIVAcAPW QHWNVLEKTE EAEKTPVGSc FLAQPESGRR AEYSPcRGNT DATA SEQUENCE LSRIYVENDF SWDKRYcEAG FSSVVTQAGE LVLGAPGGYY FLGLLAQAPV DATA SEQUENCE ADIFSSYRPG ILLWHVSSQS LSFDSSNPEY FDGYWGYSVA VGEFDGDLNT DATA SEQUENCE TEYVVGAPTW SWTLGAVEIL DSYYQRLHRL RGEQMASYFG HSVAVTDVNG DATA SEQUENCE DGRHDLLVGA PLYMESRADR KLAEVGRVYL FLQPRGPHAL GAPSLLLTGT DATA SEQUENCE QLYGRFGSAI APLGDLDRDG YNDIAVAAPY GGPSGRGQVL VFLGQSEGLR DATA SEQUENCE SRPSQVLDSP FPTGSAFGFS LRGAVDIDDN GYPDLIVGAY GANQVAVYRA DATA SEQUENCE QPVVKAS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.865 176.870 -0.009 0.000 1.165 1 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 1 L CB 0.000 42.063 42.059 0.007 0.000 0.961 2 N N 0.795 119.494 118.700 -0.001 0.000 2.275 2 N HA 0.209 4.949 4.740 -0.000 0.000 0.236 2 N C -0.293 175.204 175.510 -0.022 0.000 1.154 2 N CA -0.209 52.829 53.050 -0.020 0.000 0.866 2 N CB 0.359 38.825 38.487 -0.035 0.000 1.093 2 N HN 0.353 nan 8.380 nan 0.000 0.515 3 L N 1.015 122.243 121.223 0.009 0.000 2.426 3 L HA 0.109 4.449 4.340 -0.000 0.000 0.271 3 L C 0.221 177.134 176.870 0.073 0.000 1.169 3 L CA -0.208 54.662 54.840 0.049 0.000 0.836 3 L CB 0.514 42.603 42.059 0.050 0.000 1.112 3 L HN 0.043 nan 8.230 nan 0.000 0.465 4 D N 4.582 125.045 120.400 0.104 0.000 2.396 4 D HA 0.199 4.839 4.640 -0.000 0.000 0.225 4 D C -1.841 174.554 176.300 0.158 0.000 1.121 4 D CA -1.970 52.081 54.000 0.085 0.000 0.853 4 D CB 1.258 42.078 40.800 0.034 0.000 1.043 4 D HN 0.164 nan 8.370 nan 0.000 0.500 5 P HA 0.046 nan 4.420 nan 0.000 0.262 5 P C 0.711 178.058 177.300 0.080 0.000 1.304 5 P CA -0.049 63.175 63.100 0.206 0.000 0.859 5 P CB 0.694 32.501 31.700 0.178 0.000 1.310 6 V N -0.017 119.919 119.914 0.037 0.000 2.436 6 V HA 0.023 4.143 4.120 -0.000 0.000 0.240 6 V C 1.223 177.308 176.094 -0.015 0.000 1.040 6 V CA 1.224 63.530 62.300 0.010 0.000 1.052 6 V CB -0.659 31.169 31.823 0.008 0.000 0.707 6 V HN 0.124 nan 8.190 nan 0.000 0.469 7 Q N 1.317 121.101 119.800 -0.026 0.000 2.509 7 Q HA 0.488 4.828 4.340 -0.000 0.000 0.236 7 Q C -0.975 174.958 176.000 -0.112 0.000 1.073 7 Q CA -0.087 55.689 55.803 -0.046 0.000 0.867 7 Q CB 1.025 29.753 28.738 -0.018 0.000 1.181 7 Q HN 0.464 nan 8.270 nan 0.000 0.526 8 L N 0.617 121.706 121.223 -0.222 0.000 2.448 8 L HA 0.570 4.910 4.340 -0.000 0.000 0.258 8 L C 0.345 176.929 176.870 -0.476 0.000 1.104 8 L CA -0.639 53.914 54.840 -0.479 0.000 0.800 8 L CB 1.166 42.715 42.059 -0.850 0.000 1.241 8 L HN 0.319 nan 8.230 nan 0.000 0.472 9 T N 0.556 114.764 114.554 -0.577 0.000 2.841 9 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 9 T C -0.826 173.503 174.700 -0.618 0.000 0.991 9 T CA -0.291 61.552 62.100 -0.429 0.000 0.966 9 T CB 0.843 69.640 68.868 -0.119 0.000 0.962 9 T HN 0.117 nan 8.240 nan 0.000 0.438 10 F N 2.322 122.172 119.950 -0.168 0.000 2.458 10 F HA 0.595 5.122 4.527 -0.000 0.000 0.336 10 F C -0.339 175.340 175.800 -0.202 0.000 1.114 10 F CA -0.973 57.000 58.000 -0.045 0.000 0.987 10 F CB 1.184 40.204 39.000 0.033 0.000 1.130 10 F HN 0.487 nan 8.300 nan 0.000 0.458 11 Y N 1.441 121.950 120.300 0.348 0.000 2.487 11 Y HA 0.762 5.312 4.550 -0.000 0.000 0.337 11 Y C -0.035 175.956 175.900 0.152 0.000 1.076 11 Y CA -1.161 57.090 58.100 0.253 0.000 1.115 11 Y CB 1.975 40.650 38.460 0.358 0.000 1.235 11 Y HN 0.642 nan 8.280 nan 0.000 0.468 12 A N 0.946 123.699 122.820 -0.111 0.000 2.486 12 A HA 0.818 5.138 4.320 -0.000 0.000 0.300 12 A C -0.379 176.462 177.584 -1.238 0.000 1.048 12 A CA -0.178 51.538 52.037 -0.534 0.000 0.696 12 A CB 1.063 19.925 19.000 -0.230 0.000 1.278 12 A HN 0.887 nan 8.150 nan 0.000 0.405 13 G N 0.474 108.327 108.800 -1.579 0.000 2.887 13 G HA2 0.733 4.693 3.960 -0.000 0.000 0.277 13 G HA3 0.733 4.693 3.960 -0.000 0.000 0.277 13 G C -2.984 171.617 174.900 -0.498 0.000 1.346 13 G CA -1.795 42.529 45.100 -1.294 0.000 1.058 13 G HN 0.512 nan 8.290 nan 0.000 0.535 14 P HA 0.103 nan 4.420 nan 0.000 0.269 14 P C -0.214 177.056 177.300 -0.051 0.000 1.209 14 P CA -0.479 62.563 63.100 -0.096 0.000 0.776 14 P CB 0.510 32.219 31.700 0.016 0.000 0.876 15 N N 1.531 120.208 118.700 -0.037 0.000 2.412 15 N HA 0.150 4.890 4.740 -0.000 0.000 0.254 15 N C 1.463 176.983 175.510 0.016 0.000 1.232 15 N CA 1.920 54.962 53.050 -0.014 0.000 0.880 15 N CB -0.332 38.145 38.487 -0.016 0.000 1.076 15 N HN 0.682 nan 8.380 nan 0.000 0.458 16 G N 1.296 110.115 108.800 0.031 0.000 2.205 16 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.261 16 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.261 16 G C 0.960 175.902 174.900 0.070 0.000 0.980 16 G CA 1.033 46.160 45.100 0.046 0.000 0.632 16 G HN 0.910 nan 8.290 nan 0.000 0.533 17 S N -0.225 115.531 115.700 0.094 0.000 2.522 17 S HA 0.152 4.622 4.470 -0.000 0.000 0.227 17 S C 1.317 176.018 174.600 0.167 0.000 0.986 17 S CA 1.366 59.649 58.200 0.138 0.000 0.929 17 S CB -0.200 63.117 63.200 0.196 0.000 0.769 17 S HN 1.116 nan 8.310 nan 0.000 0.529 18 Q N -0.507 119.410 119.800 0.196 0.000 2.480 18 Q HA -0.208 4.132 4.340 -0.000 0.000 0.265 18 Q C -0.369 175.833 176.000 0.337 0.000 1.072 18 Q CA 0.551 56.522 55.803 0.280 0.000 1.018 18 Q CB -2.457 26.370 28.738 0.148 0.000 1.433 18 Q HN 0.742 nan 8.270 nan 0.000 0.513 19 F N 0.794 120.830 119.950 0.143 0.000 2.580 19 F HA 0.144 4.671 4.527 -0.000 0.000 0.398 19 F C 1.475 177.369 175.800 0.156 0.000 1.023 19 F CA 2.238 60.312 58.000 0.123 0.000 1.188 19 F CB 0.279 39.268 39.000 -0.018 0.000 1.005 19 F HN 0.301 nan 8.300 nan 0.000 0.546 20 G N 4.897 113.618 108.800 -0.131 0.000 2.201 20 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.212 20 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.212 20 G C 0.721 175.731 174.900 0.183 0.000 0.994 20 G CA 0.127 45.224 45.100 -0.005 0.000 0.644 20 G HN 0.758 nan 8.290 nan 0.000 0.508 21 F N 2.715 122.731 119.950 0.110 0.000 2.161 21 F HA 0.221 4.748 4.527 -0.000 0.000 0.300 21 F C 1.525 177.424 175.800 0.165 0.000 1.089 21 F CA 2.332 60.416 58.000 0.140 0.000 1.282 21 F CB 0.159 39.121 39.000 -0.063 0.000 1.010 21 F HN 0.599 nan 8.300 nan 0.000 0.485 22 S N -0.251 115.564 115.700 0.192 0.000 2.588 22 S HA 0.738 5.208 4.470 -0.000 0.000 0.275 22 S C -1.276 173.309 174.600 -0.026 0.000 1.130 22 S CA -0.524 57.705 58.200 0.048 0.000 0.855 22 S CB 2.426 65.681 63.200 0.092 0.000 1.116 22 S HN 0.289 nan 8.310 nan 0.000 0.472 23 L N -1.395 119.786 121.223 -0.070 0.000 2.775 23 L HA 0.986 5.326 4.340 -0.000 0.000 0.263 23 L C -1.508 175.292 176.870 -0.118 0.000 1.017 23 L CA -0.571 54.199 54.840 -0.116 0.000 0.891 23 L CB 0.681 42.641 42.059 -0.165 0.000 1.482 23 L HN 0.844 nan 8.230 nan 0.000 0.410 24 D N -0.766 119.551 120.400 -0.139 0.000 2.648 24 D HA 0.600 5.240 4.640 -0.000 0.000 0.244 24 D C -1.579 174.636 176.300 -0.143 0.000 1.244 24 D CA -0.265 53.672 54.000 -0.105 0.000 0.772 24 D CB 1.557 42.373 40.800 0.027 0.000 1.379 24 D HN 0.376 nan 8.370 nan 0.000 0.428 25 F N 1.154 121.135 119.950 0.051 0.000 2.418 25 F HA 0.378 4.905 4.527 -0.000 0.000 0.341 25 F C 0.549 176.416 175.800 0.111 0.000 1.120 25 F CA -0.007 58.029 58.000 0.060 0.000 1.232 25 F CB 0.778 39.789 39.000 0.019 0.000 1.175 25 F HN 0.246 nan 8.300 nan 0.000 0.569 26 H N 2.112 121.306 119.070 0.207 0.000 2.744 26 H HA 0.410 4.966 4.556 -0.000 0.000 0.339 26 H C -1.364 174.017 175.328 0.089 0.000 1.004 26 H CA -0.950 55.168 56.048 0.117 0.000 1.257 26 H CB 0.974 30.789 29.762 0.087 0.000 1.552 26 H HN 0.500 nan 8.280 nan 0.000 0.522 27 K N 4.245 124.344 120.400 -0.501 0.000 2.213 27 K HA 0.197 4.517 4.320 -0.000 0.000 0.270 27 K C -0.457 175.795 176.600 -0.582 0.000 1.002 27 K CA -0.987 55.066 56.287 -0.389 0.000 0.868 27 K CB 1.151 33.504 32.500 -0.245 0.000 1.093 27 K HN 0.753 nan 8.250 nan 0.000 0.454 28 D N 0.832 121.047 120.400 -0.309 0.000 2.414 28 D HA -0.072 4.568 4.640 -0.000 0.000 0.251 28 D C 1.049 177.220 176.300 -0.215 0.000 1.252 28 D CA -0.482 53.399 54.000 -0.199 0.000 0.999 28 D CB 0.484 41.286 40.800 0.002 0.000 1.093 28 D HN 0.372 nan 8.370 nan 0.000 0.515 29 S N -1.198 114.341 115.700 -0.267 0.000 2.469 29 S HA -0.223 4.247 4.470 -0.000 0.000 0.238 29 S C 0.912 175.273 174.600 -0.399 0.000 0.998 29 S CA 0.905 58.890 58.200 -0.359 0.000 0.957 29 S CB -0.931 62.021 63.200 -0.413 0.000 0.764 29 S HN 0.602 nan 8.310 nan 0.000 0.514 30 H N 0.448 119.484 119.070 -0.058 0.000 2.517 30 H HA 0.476 5.032 4.556 -0.000 0.000 0.282 30 H C 1.628 176.924 175.328 -0.053 0.000 1.023 30 H CA -0.004 56.016 56.048 -0.045 0.000 1.169 30 H CB -0.013 29.736 29.762 -0.022 0.000 1.454 30 H HN 0.486 nan 8.280 nan 0.000 0.556 31 G N 1.528 110.318 108.800 -0.017 0.000 2.175 31 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.265 31 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.265 31 G C 0.552 175.444 174.900 -0.014 0.000 0.979 31 G CA 0.271 45.345 45.100 -0.042 0.000 0.663 31 G HN 0.446 nan 8.290 nan 0.000 0.533 32 R N 0.304 120.825 120.500 0.035 0.000 2.421 32 R HA 0.459 4.799 4.340 -0.000 0.000 0.305 32 R C 0.427 176.755 176.300 0.046 0.000 1.039 32 R CA -0.070 56.067 56.100 0.061 0.000 1.003 32 R CB 0.533 30.898 30.300 0.108 0.000 0.959 32 R HN 0.144 nan 8.270 nan 0.000 0.427 33 V N 4.799 124.746 119.914 0.056 0.000 2.498 33 V HA 0.605 4.725 4.120 -0.000 0.000 0.279 33 V C 0.450 176.658 176.094 0.191 0.000 1.048 33 V CA 0.073 62.420 62.300 0.078 0.000 0.967 33 V CB 0.904 32.736 31.823 0.015 0.000 0.988 33 V HN 0.986 nan 8.190 nan 0.000 0.473 34 A N 5.506 128.461 122.820 0.225 0.000 2.437 34 A HA 0.935 5.255 4.320 -0.000 0.000 0.288 34 A C -0.892 176.828 177.584 0.227 0.000 1.201 34 A CA -0.773 51.414 52.037 0.249 0.000 0.795 34 A CB 1.342 20.488 19.000 0.243 0.000 1.359 34 A HN 0.691 nan 8.150 nan 0.000 0.435 35 I N 0.737 121.368 120.570 0.101 0.000 2.382 35 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 35 I C -0.452 175.641 176.117 -0.041 0.000 1.002 35 I CA -0.804 60.481 61.300 -0.025 0.000 1.135 35 I CB 1.712 39.615 38.000 -0.162 0.000 1.288 35 I HN 0.369 nan 8.210 nan 0.000 0.448 36 V N 8.350 128.253 119.914 -0.018 0.000 2.498 36 V HA 0.482 4.602 4.120 -0.000 0.000 0.279 36 V C -0.414 175.634 176.094 -0.076 0.000 1.048 36 V CA -0.025 62.260 62.300 -0.025 0.000 0.967 36 V CB 1.655 33.471 31.823 -0.011 0.000 0.988 36 V HN 0.465 nan 8.190 nan 0.000 0.473 37 V N 6.462 126.335 119.914 -0.070 0.000 2.525 37 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 37 V C 0.609 176.662 176.094 -0.068 0.000 1.034 37 V CA -0.116 62.069 62.300 -0.191 0.000 0.863 37 V CB 1.553 33.048 31.823 -0.546 0.000 0.999 37 V HN 1.041 nan 8.190 nan 0.000 0.423 38 G N 2.863 111.635 108.800 -0.047 0.000 2.420 38 G HA2 0.621 4.581 3.960 -0.000 0.000 0.284 38 G HA3 0.621 4.581 3.960 -0.000 0.000 0.284 38 G C -0.180 174.772 174.900 0.087 0.000 1.177 38 G CA 0.002 45.126 45.100 0.039 0.000 0.841 38 G HN 1.242 nan 8.290 nan 0.000 0.527 39 A N 3.552 126.465 122.820 0.155 0.000 3.127 39 A HA 0.638 4.958 4.320 -0.000 0.000 0.319 39 A C -1.730 175.919 177.584 0.109 0.000 1.104 39 A CA -1.008 51.163 52.037 0.223 0.000 0.802 39 A CB 1.562 20.858 19.000 0.494 0.000 1.193 39 A HN 0.425 nan 8.150 nan 0.000 0.479 40 P HA -0.055 nan 4.420 nan 0.000 0.239 40 P C 0.675 177.941 177.300 -0.057 0.000 1.184 40 P CA 0.792 63.831 63.100 -0.102 0.000 0.760 40 P CB 0.168 31.672 31.700 -0.327 0.000 0.884 41 R N -1.271 119.221 120.500 -0.014 0.000 2.543 41 R HA 0.184 4.524 4.340 -0.000 0.000 0.323 41 R C 0.176 176.506 176.300 0.049 0.000 1.002 41 R CA -0.043 56.058 56.100 0.002 0.000 1.106 41 R CB 0.193 30.482 30.300 -0.018 0.000 1.280 41 R HN 0.033 nan 8.270 nan 0.000 0.549 42 T N 2.288 116.897 114.554 0.091 0.000 2.933 42 T HA 0.019 4.369 4.350 -0.000 0.000 0.306 42 T C 0.603 175.346 174.700 0.070 0.000 1.045 42 T CA 0.388 62.562 62.100 0.123 0.000 1.143 42 T CB 0.612 69.589 68.868 0.182 0.000 1.003 42 T HN 0.109 nan 8.240 nan 0.000 0.540 43 L N 2.745 124.008 121.223 0.068 0.000 2.456 43 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 43 L C 1.353 178.245 176.870 0.037 0.000 1.189 43 L CA -0.229 54.638 54.840 0.045 0.000 0.846 43 L CB 0.187 42.271 42.059 0.041 0.000 1.111 43 L HN 0.815 nan 8.230 nan 0.000 0.475 44 G N 2.355 111.171 108.800 0.027 0.000 2.849 44 G HA2 0.386 4.346 3.960 -0.000 0.000 0.174 44 G HA3 0.386 4.346 3.960 -0.000 0.000 0.174 44 G C -1.983 172.930 174.900 0.022 0.000 1.370 44 G CA -0.403 44.709 45.100 0.020 0.000 1.040 44 G HN 0.459 nan 8.290 nan 0.000 0.582 45 P HA 0.059 nan 4.420 nan 0.000 0.215 45 P C 1.419 178.733 177.300 0.023 0.000 1.157 45 P CA 1.029 64.142 63.100 0.022 0.000 0.859 45 P CB 0.114 31.828 31.700 0.024 0.000 0.786 46 S N 0.757 116.473 115.700 0.026 0.000 2.859 46 S HA 0.034 4.504 4.470 -0.000 0.000 0.245 46 S C 0.282 174.895 174.600 0.022 0.000 1.008 46 S CA -0.011 58.204 58.200 0.025 0.000 1.089 46 S CB -0.970 62.247 63.200 0.030 0.000 0.798 46 S HN 0.110 nan 8.310 nan 0.000 0.477 47 Q N 0.257 120.069 119.800 0.021 0.000 2.436 47 Q HA -0.233 4.107 4.340 -0.000 0.000 0.264 47 Q C -0.071 175.940 176.000 0.019 0.000 1.093 47 Q CA 1.071 56.886 55.803 0.020 0.000 0.994 47 Q CB -1.653 27.095 28.738 0.016 0.000 1.434 47 Q HN 0.844 nan 8.270 nan 0.000 0.520 48 E N 0.164 120.377 120.200 0.022 0.000 2.195 48 E HA 0.299 4.649 4.350 -0.000 0.000 0.271 48 E C -0.684 175.930 176.600 0.023 0.000 0.923 48 E CA -0.500 55.913 56.400 0.021 0.000 0.790 48 E CB 0.995 30.711 29.700 0.027 0.000 1.155 48 E HN 0.089 nan 8.360 nan 0.000 0.402 49 E N 1.503 121.714 120.200 0.018 0.000 2.417 49 E HA -0.013 4.337 4.350 -0.000 0.000 0.261 49 E C 0.222 176.839 176.600 0.027 0.000 1.000 49 E CA 0.755 57.166 56.400 0.018 0.000 0.919 49 E CB 0.683 30.385 29.700 0.003 0.000 0.955 49 E HN 0.644 nan 8.360 nan 0.000 0.455 50 T N -0.188 114.382 114.554 0.026 0.000 3.046 50 T HA 0.372 4.721 4.350 -0.000 0.000 0.270 50 T C 0.699 175.400 174.700 0.002 0.000 0.920 50 T CA 0.024 62.140 62.100 0.027 0.000 0.874 50 T CB 0.691 69.571 68.868 0.019 0.000 1.214 50 T HN 0.750 nan 8.240 nan 0.000 0.536 51 G N -0.456 108.345 108.800 0.002 0.000 2.707 51 G HA2 0.433 4.393 3.960 -0.000 0.000 0.686 51 G HA3 0.433 4.393 3.960 -0.000 0.000 0.686 51 G C -0.191 174.688 174.900 -0.035 0.000 1.315 51 G CA -0.473 44.620 45.100 -0.012 0.000 0.832 51 G HN 1.586 nan 8.290 nan 0.000 0.573 52 G N -2.163 106.621 108.800 -0.028 0.000 2.506 52 G HA2 0.815 4.775 3.960 -0.000 0.000 0.292 52 G HA3 0.815 4.775 3.960 -0.000 0.000 0.292 52 G C -1.457 173.387 174.900 -0.092 0.000 1.425 52 G CA 0.432 45.474 45.100 -0.096 0.000 0.788 52 G HN 1.781 nan 8.290 nan 0.000 0.490 53 V N -0.177 119.594 119.914 -0.239 0.000 2.841 53 V HA 0.758 4.878 4.120 -0.000 0.000 0.310 53 V C -1.285 174.580 176.094 -0.382 0.000 1.090 53 V CA -0.670 61.560 62.300 -0.117 0.000 0.930 53 V CB 1.788 33.664 31.823 0.090 0.000 1.014 53 V HN 0.641 nan 8.190 nan 0.000 0.425 54 F N 3.550 123.538 119.950 0.064 0.000 2.551 54 F HA 0.737 5.264 4.527 -0.000 0.000 0.316 54 F C -0.489 175.327 175.800 0.027 0.000 1.089 54 F CA -0.790 57.264 58.000 0.089 0.000 0.915 54 F CB 2.080 41.228 39.000 0.248 0.000 1.186 54 F HN 0.308 nan 8.300 nan 0.000 0.456 55 L N 3.779 125.111 121.223 0.182 0.000 2.353 55 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 55 L C -1.245 175.686 176.870 0.102 0.000 1.003 55 L CA -0.559 54.333 54.840 0.086 0.000 0.862 55 L CB 0.511 42.580 42.059 0.017 0.000 1.221 55 L HN 0.674 nan 8.230 nan 0.000 0.430 56 c N 6.749 125.370 118.600 0.034 0.000 2.281 56 c HA 0.469 5.039 4.570 -0.000 0.000 0.336 56 c C -1.983 172.116 174.090 0.015 0.000 1.217 56 c CA -1.254 55.041 56.329 -0.056 0.000 1.730 56 c CB -0.174 42.041 42.510 -0.491 0.000 2.338 56 c HN 0.622 nan 8.230 nan 0.000 0.521 57 P HA -0.050 nan 4.420 nan 0.000 0.269 57 P C -0.064 177.418 177.300 0.303 0.000 1.209 57 P CA -0.208 63.009 63.100 0.195 0.000 0.776 57 P CB 0.476 32.272 31.700 0.160 0.000 0.876 58 W N 5.308 126.715 121.300 0.179 0.000 2.303 58 W HA 0.189 4.849 4.660 -0.000 0.000 0.318 58 W C -0.833 175.818 176.519 0.220 0.000 1.362 58 W CA -0.249 57.243 57.345 0.244 0.000 1.234 58 W CB 0.360 29.931 29.460 0.184 0.000 1.248 58 W HN 0.402 nan 8.180 nan 0.000 0.546 59 R N 4.636 124.592 120.500 -0.905 0.000 2.535 59 R HA 0.311 4.651 4.340 -0.000 0.000 0.274 59 R C 0.598 176.103 176.300 -1.326 0.000 1.090 59 R CA -0.273 55.220 56.100 -1.012 0.000 0.930 59 R CB 1.423 31.495 30.300 -0.380 0.000 1.223 59 R HN 0.515 nan 8.270 nan 0.000 0.441 60 A N 2.225 124.379 122.820 -1.110 0.000 1.986 60 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 60 A C 1.639 178.974 177.584 -0.415 0.000 1.171 60 A CA 1.878 53.528 52.037 -0.644 0.000 0.640 60 A CB -0.293 18.569 19.000 -0.230 0.000 0.811 60 A HN 0.825 nan 8.150 nan 0.000 0.451 61 E N -0.179 119.803 120.200 -0.363 0.000 2.478 61 E HA 0.273 4.623 4.350 -0.000 0.000 0.194 61 E C 1.189 177.607 176.600 -0.302 0.000 1.045 61 E CA 0.856 57.110 56.400 -0.244 0.000 0.868 61 E CB -1.044 28.558 29.700 -0.163 0.000 0.885 61 E HN 0.864 nan 8.360 nan 0.000 0.505 62 G N 0.940 109.442 108.800 -0.498 0.000 2.566 62 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.280 62 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.280 62 G C 0.655 175.330 174.900 -0.375 0.000 1.225 62 G CA 0.972 45.582 45.100 -0.817 0.000 0.966 62 G HN 1.278 nan 8.290 nan 0.000 0.560 63 G N -2.772 105.877 108.800 -0.252 0.000 2.358 63 G HA2 0.386 4.346 3.960 -0.000 0.000 0.198 63 G HA3 0.386 4.346 3.960 -0.000 0.000 0.198 63 G C -0.402 174.544 174.900 0.077 0.000 1.220 63 G CA 0.615 45.690 45.100 -0.042 0.000 1.187 63 G HN 1.372 nan 8.290 nan 0.000 0.544 64 Q N -0.456 119.378 119.800 0.057 0.000 2.221 64 Q HA 0.627 4.967 4.340 -0.000 0.000 0.242 64 Q C -0.419 175.658 176.000 0.128 0.000 0.940 64 Q CA -0.101 55.719 55.803 0.029 0.000 0.896 64 Q CB 1.744 30.473 28.738 -0.014 0.000 1.226 64 Q HN 0.774 nan 8.270 nan 0.000 0.463 65 c N 1.851 120.521 118.600 0.116 0.000 2.634 65 c HA 0.615 5.185 4.570 -0.000 0.000 0.313 65 c C -2.132 172.135 174.090 0.295 0.000 1.198 65 c CA -1.325 55.136 56.329 0.219 0.000 1.605 65 c CB 1.723 44.402 42.510 0.282 0.000 2.196 65 c HN 0.696 nan 8.230 nan 0.000 0.486 66 P HA 0.224 nan 4.420 nan 0.000 0.274 66 P C -0.400 177.047 177.300 0.246 0.000 1.231 66 P CA 0.178 63.407 63.100 0.215 0.000 0.790 66 P CB 0.606 32.373 31.700 0.113 0.000 0.951 67 S N 0.899 116.657 115.700 0.097 0.000 2.579 67 S HA 0.159 4.629 4.470 -0.000 0.000 0.275 67 S C 0.216 174.702 174.600 -0.189 0.000 1.345 67 S CA -0.269 57.797 58.200 -0.223 0.000 1.031 67 S CB -0.065 62.978 63.200 -0.261 0.000 0.892 67 S HN 0.437 nan 8.310 nan 0.000 0.529 68 L N 4.109 125.166 121.223 -0.277 0.000 2.277 68 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 68 L C -0.993 175.575 176.870 -0.503 0.000 1.028 68 L CA -0.111 54.539 54.840 -0.316 0.000 0.835 68 L CB 0.173 42.090 42.059 -0.236 0.000 1.215 68 L HN 0.545 nan 8.230 nan 0.000 0.425 69 L N 5.330 126.262 121.223 -0.486 0.000 2.349 69 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 69 L C -0.751 175.731 176.870 -0.647 0.000 1.115 69 L CA 0.112 54.707 54.840 -0.408 0.000 0.820 69 L CB 0.493 42.415 42.059 -0.229 0.000 1.135 69 L HN 0.467 nan 8.230 nan 0.000 0.445 70 F N 0.080 119.947 119.950 -0.138 0.000 2.588 70 F HA 0.252 4.779 4.527 -0.000 0.000 0.314 70 F C 0.237 175.983 175.800 -0.091 0.000 1.069 70 F CA -1.094 56.834 58.000 -0.121 0.000 0.931 70 F CB 1.275 40.080 39.000 -0.326 0.000 1.260 70 F HN 0.351 nan 8.300 nan 0.000 0.465 71 D N 2.237 122.771 120.400 0.223 0.000 2.382 71 D HA 0.108 4.748 4.640 -0.000 0.000 0.259 71 D C 0.347 176.726 176.300 0.132 0.000 1.224 71 D CA 0.540 54.637 54.000 0.162 0.000 0.894 71 D CB 0.712 41.636 40.800 0.207 0.000 1.127 71 D HN 0.529 nan 8.370 nan 0.000 0.487 72 L N 3.655 124.919 121.223 0.068 0.000 2.700 72 L HA 0.213 4.553 4.340 -0.000 0.000 0.234 72 L C 0.914 177.825 176.870 0.070 0.000 1.156 72 L CA -0.167 54.701 54.840 0.046 0.000 0.946 72 L CB 0.063 42.128 42.059 0.010 0.000 1.216 72 L HN 0.059 nan 8.230 nan 0.000 0.493 73 R N 0.399 120.948 120.500 0.081 0.000 2.349 73 R HA 0.233 4.573 4.340 -0.000 0.000 0.299 73 R C -0.558 175.780 176.300 0.063 0.000 1.027 73 R CA -0.875 55.263 56.100 0.063 0.000 0.958 73 R CB 0.924 31.253 30.300 0.049 0.000 1.047 73 R HN -0.070 nan 8.270 nan 0.000 0.468 74 D N 2.424 122.844 120.400 0.034 0.000 2.449 74 D HA 0.002 4.642 4.640 -0.000 0.000 0.236 74 D C -0.173 176.103 176.300 -0.039 0.000 1.149 74 D CA 0.685 54.670 54.000 -0.024 0.000 0.878 74 D CB 0.651 41.404 40.800 -0.079 0.000 1.198 74 D HN 0.373 nan 8.370 nan 0.000 0.446 75 E N -0.125 120.032 120.200 -0.070 0.000 2.288 75 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 75 E C -0.833 175.707 176.600 -0.099 0.000 0.885 75 E CA -0.861 55.516 56.400 -0.039 0.000 0.767 75 E CB 2.048 31.768 29.700 0.034 0.000 1.220 75 E HN 0.145 nan 8.360 nan 0.000 0.427 76 T N 1.640 116.153 114.554 -0.068 0.000 2.916 76 T HA 0.503 4.853 4.350 -0.000 0.000 0.298 76 T C -1.037 173.640 174.700 -0.038 0.000 1.031 76 T CA -0.771 61.278 62.100 -0.085 0.000 0.993 76 T CB 1.274 70.091 68.868 -0.084 0.000 1.045 76 T HN 0.300 nan 8.240 nan 0.000 0.454 77 R N 2.804 123.284 120.500 -0.033 0.000 2.502 77 R HA 0.329 4.669 4.340 -0.000 0.000 0.298 77 R C -1.206 175.086 176.300 -0.013 0.000 1.018 77 R CA -0.653 55.443 56.100 -0.006 0.000 0.899 77 R CB 0.689 31.007 30.300 0.029 0.000 1.181 77 R HN 0.562 nan 8.270 nan 0.000 0.444 78 N N 3.637 122.330 118.700 -0.011 0.000 2.420 78 N HA 0.286 5.026 4.740 -0.000 0.000 0.249 78 N C -1.144 174.367 175.510 0.002 0.000 1.033 78 N CA -0.151 52.894 53.050 -0.009 0.000 0.944 78 N CB 2.133 40.614 38.487 -0.010 0.000 1.113 78 N HN 0.291 nan 8.380 nan 0.000 0.502 79 V N 0.233 120.151 119.914 0.007 0.000 3.167 79 V HA 0.523 4.643 4.120 -0.000 0.000 0.293 79 V C 0.539 176.645 176.094 0.019 0.000 1.379 79 V CA -0.110 62.199 62.300 0.016 0.000 1.019 79 V CB 1.562 33.400 31.823 0.026 0.000 1.115 79 V HN 0.839 nan 8.190 nan 0.000 0.442 80 G N 3.720 112.532 108.800 0.020 0.000 2.379 80 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.297 80 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.297 80 G C 0.704 175.613 174.900 0.015 0.000 1.004 80 G CA 1.363 46.475 45.100 0.020 0.000 0.921 80 G HN 2.143 nan 8.290 nan 0.000 0.511 81 S N -2.324 113.382 115.700 0.010 0.000 3.476 81 S HA -0.208 4.262 4.470 -0.000 0.000 0.309 81 S C 0.615 175.217 174.600 0.004 0.000 1.222 81 S CA 2.123 60.327 58.200 0.006 0.000 0.922 81 S CB -0.956 62.248 63.200 0.006 0.000 1.023 81 S HN 1.111 nan 8.310 nan 0.000 0.591 82 Q N -0.575 119.227 119.800 0.003 0.000 2.496 82 Q HA 0.618 4.958 4.340 -0.000 0.000 0.286 82 Q C -0.724 175.264 176.000 -0.019 0.000 1.103 82 Q CA -0.764 55.035 55.803 -0.006 0.000 0.813 82 Q CB 1.883 30.623 28.738 0.003 0.000 1.444 82 Q HN 0.195 nan 8.270 nan 0.000 0.443 83 T N 1.654 116.182 114.554 -0.043 0.000 2.815 83 T HA 0.470 4.820 4.350 -0.000 0.000 0.289 83 T C -0.605 174.010 174.700 -0.141 0.000 1.000 83 T CA -0.526 61.533 62.100 -0.068 0.000 0.958 83 T CB 0.235 69.070 68.868 -0.056 0.000 0.944 83 T HN 0.257 nan 8.240 nan 0.000 0.442 84 L N 3.655 124.786 121.223 -0.154 0.000 2.312 84 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 84 L C 0.246 176.910 176.870 -0.343 0.000 1.070 84 L CA -0.742 53.905 54.840 -0.321 0.000 0.805 84 L CB 0.794 42.806 42.059 -0.078 0.000 1.174 84 L HN 0.477 nan 8.230 nan 0.000 0.434 85 Q N 1.832 121.279 119.800 -0.589 0.000 2.285 85 Q HA 0.431 4.771 4.340 -0.000 0.000 0.269 85 Q C -0.835 174.931 176.000 -0.391 0.000 1.030 85 Q CA -0.731 54.784 55.803 -0.481 0.000 0.788 85 Q CB 2.842 31.297 28.738 -0.472 0.000 1.266 85 Q HN 0.732 nan 8.270 nan 0.000 0.438 86 T N -1.159 113.234 114.554 -0.269 0.000 2.859 86 T HA 0.754 5.104 4.350 -0.000 0.000 0.281 86 T C -0.658 173.844 174.700 -0.330 0.000 1.005 86 T CA -0.503 61.596 62.100 -0.002 0.000 1.025 86 T CB 0.578 69.551 68.868 0.175 0.000 0.977 86 T HN 0.323 nan 8.240 nan 0.000 0.458 87 F N 1.330 121.401 119.950 0.202 0.000 2.496 87 F HA 0.491 5.018 4.527 -0.000 0.000 0.341 87 F C 1.142 177.048 175.800 0.177 0.000 1.134 87 F CA -0.984 57.109 58.000 0.155 0.000 0.968 87 F CB 2.221 41.298 39.000 0.128 0.000 1.205 87 F HN 0.586 nan 8.300 nan 0.000 0.436 88 K N 1.811 122.374 120.400 0.273 0.000 2.367 88 K HA 0.335 4.655 4.320 -0.000 0.000 0.194 88 K C 0.723 177.431 176.600 0.180 0.000 1.027 88 K CA -0.087 56.331 56.287 0.219 0.000 1.075 88 K CB 0.516 33.114 32.500 0.164 0.000 0.845 88 K HN 0.610 nan 8.250 nan 0.000 0.529 89 A N 1.881 124.806 122.820 0.174 0.000 2.548 89 A HA 0.036 4.356 4.320 -0.000 0.000 0.247 89 A C 0.024 177.674 177.584 0.111 0.000 1.067 89 A CA 0.230 52.334 52.037 0.112 0.000 0.757 89 A CB -0.215 18.834 19.000 0.083 0.000 0.996 89 A HN 0.515 nan 8.150 nan 0.000 0.504 90 R N 0.344 120.893 120.500 0.082 0.000 3.758 90 R HA -0.277 4.063 4.340 -0.000 0.000 0.299 90 R C 1.237 177.650 176.300 0.187 0.000 1.182 90 R CA 1.284 57.430 56.100 0.077 0.000 0.809 90 R CB -1.936 28.373 30.300 0.015 0.000 1.249 90 R HN 1.040 nan 8.270 nan 0.000 0.497 91 Q N 0.176 120.106 119.800 0.215 0.000 2.364 91 Q HA -0.005 4.335 4.340 -0.000 0.000 0.207 91 Q C 1.158 177.343 176.000 0.307 0.000 0.970 91 Q CA 1.039 57.015 55.803 0.288 0.000 0.888 91 Q CB 0.239 29.103 28.738 0.211 0.000 0.951 91 Q HN 0.450 nan 8.270 nan 0.000 0.469 92 G N 1.831 110.773 108.800 0.238 0.000 2.272 92 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 92 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 92 G C -0.251 174.634 174.900 -0.025 0.000 1.067 92 G CA 0.129 45.344 45.100 0.192 0.000 0.902 92 G HN 0.442 nan 8.290 nan 0.000 0.500 93 L N -0.043 121.142 121.223 -0.062 0.000 2.540 93 L HA 0.487 4.827 4.340 -0.000 0.000 0.276 93 L C 1.541 178.329 176.870 -0.136 0.000 1.212 93 L CA 1.898 56.640 54.840 -0.163 0.000 0.893 93 L CB 0.528 42.413 42.059 -0.290 0.000 1.138 93 L HN 1.734 nan 8.230 nan 0.000 0.491 94 G N 2.770 111.485 108.800 -0.142 0.000 2.175 94 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 94 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 94 G C 0.875 175.749 174.900 -0.043 0.000 0.982 94 G CA 0.390 45.447 45.100 -0.072 0.000 0.641 94 G HN 1.365 nan 8.290 nan 0.000 0.527 95 A N -0.403 122.335 122.820 -0.136 0.000 2.067 95 A HA 0.520 4.840 4.320 -0.000 0.000 0.219 95 A C 1.566 179.172 177.584 0.036 0.000 1.158 95 A CA 2.218 54.177 52.037 -0.131 0.000 0.661 95 A CB -0.210 18.535 19.000 -0.425 0.000 0.801 95 A HN 2.117 nan 8.150 nan 0.000 0.452 96 S N -1.431 114.229 115.700 -0.067 0.000 2.546 96 S HA 0.637 5.107 4.470 -0.000 0.000 0.274 96 S C -0.853 173.719 174.600 -0.046 0.000 1.121 96 S CA -0.066 58.105 58.200 -0.050 0.000 0.887 96 S CB 1.576 64.710 63.200 -0.109 0.000 1.094 96 S HN 1.368 nan 8.310 nan 0.000 0.474 97 V N -0.711 119.187 119.914 -0.026 0.000 2.971 97 V HA 1.005 5.125 4.120 -0.000 0.000 0.309 97 V C -0.869 175.226 176.094 0.002 0.000 1.130 97 V CA -0.682 61.610 62.300 -0.013 0.000 0.964 97 V CB 1.054 32.874 31.823 -0.005 0.000 1.029 97 V HN 1.437 nan 8.190 nan 0.000 0.427 98 V N 2.219 122.152 119.914 0.031 0.000 3.087 98 V HA 0.855 4.975 4.120 -0.000 0.000 0.306 98 V C -0.667 175.503 176.094 0.127 0.000 1.187 98 V CA 0.424 62.764 62.300 0.067 0.000 0.999 98 V CB 2.504 34.358 31.823 0.051 0.000 1.049 98 V HN 1.528 nan 8.190 nan 0.000 0.431 99 S N 4.784 120.592 115.700 0.180 0.000 2.482 99 S HA 0.784 5.254 4.470 -0.000 0.000 0.303 99 S C -1.697 173.090 174.600 0.312 0.000 1.091 99 S CA -0.437 57.924 58.200 0.269 0.000 1.057 99 S CB 1.270 64.670 63.200 0.333 0.000 1.031 99 S HN 1.007 nan 8.310 nan 0.000 0.485 100 W N 4.480 125.855 121.300 0.125 0.000 2.957 100 W HA 0.549 5.209 4.660 0.000 0.000 0.336 100 W C 0.253 176.810 176.519 0.064 0.000 1.087 100 W CA 0.407 57.797 57.345 0.074 0.000 1.235 100 W CB 1.172 30.663 29.460 0.053 0.000 1.399 100 W HN 0.944 nan 8.180 nan 0.000 0.480 101 S N 2.597 117.796 115.700 -0.836 0.000 4.054 101 S HA -0.362 4.108 4.470 -0.000 0.000 0.618 101 S C 0.591 174.974 174.600 -0.363 0.000 2.026 101 S CA 2.125 59.830 58.200 -0.825 0.000 4.205 101 S CB -1.226 61.139 63.200 -1.392 0.000 0.233 101 S HN 0.993 nan 8.310 nan 0.000 0.612 102 D N 1.665 121.916 120.400 -0.248 0.000 2.525 102 D HA 0.445 5.085 4.640 -0.000 0.000 0.229 102 D C 0.032 176.445 176.300 0.188 0.000 1.202 102 D CA -0.039 53.941 54.000 -0.034 0.000 0.828 102 D CB -0.146 40.594 40.800 -0.100 0.000 1.008 102 D HN 0.378 nan 8.370 nan 0.000 0.493 103 V N 0.619 120.668 119.914 0.225 0.000 2.628 103 V HA 0.441 4.561 4.120 -0.000 0.000 0.306 103 V C 0.093 176.365 176.094 0.298 0.000 1.045 103 V CA -0.879 61.591 62.300 0.283 0.000 0.905 103 V CB 2.312 34.351 31.823 0.361 0.000 0.997 103 V HN 0.092 nan 8.190 nan 0.000 0.436 104 I N 3.659 124.359 120.570 0.217 0.000 2.433 104 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 104 I C -0.903 175.330 176.117 0.194 0.000 1.001 104 I CA -0.782 60.609 61.300 0.153 0.000 1.119 104 I CB 2.155 40.164 38.000 0.015 0.000 1.289 104 I HN 0.264 nan 8.210 nan 0.000 0.438 105 V N 5.469 125.466 119.914 0.138 0.000 2.409 105 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 105 V C -0.024 176.077 176.094 0.011 0.000 1.020 105 V CA -0.501 61.842 62.300 0.072 0.000 0.848 105 V CB 1.422 33.276 31.823 0.052 0.000 0.990 105 V HN 0.807 nan 8.190 nan 0.000 0.430 106 A N 4.010 126.790 122.820 -0.067 0.000 2.356 106 A HA 0.786 5.105 4.320 -0.000 0.000 0.310 106 A C -0.601 176.905 177.584 -0.131 0.000 1.075 106 A CA -0.360 51.603 52.037 -0.123 0.000 0.746 106 A CB 1.281 20.164 19.000 -0.194 0.000 1.221 106 A HN 0.814 nan 8.150 nan 0.000 0.443 107 c N 1.191 119.723 118.600 -0.113 0.000 2.470 107 c HA 0.877 5.447 4.570 -0.000 0.000 0.341 107 c C 0.774 174.782 174.090 -0.136 0.000 1.190 107 c CA -0.106 56.163 56.329 -0.100 0.000 1.904 107 c CB 1.454 43.877 42.510 -0.145 0.000 2.354 107 c HN 1.085 nan 8.230 nan 0.000 0.509 108 A N 2.607 125.372 122.820 -0.091 0.000 2.842 108 A HA 0.572 4.892 4.320 -0.000 0.000 0.339 108 A C -1.965 175.477 177.584 -0.236 0.000 1.177 108 A CA -0.877 51.094 52.037 -0.111 0.000 0.797 108 A CB 0.220 19.280 19.000 0.100 0.000 1.094 108 A HN 0.655 nan 8.150 nan 0.000 0.474 109 P HA -0.082 nan 4.420 nan 0.000 0.222 109 P C 0.491 177.402 177.300 -0.649 0.000 1.147 109 P CA 0.998 63.676 63.100 -0.703 0.000 0.790 109 P CB 0.117 31.138 31.700 -1.132 0.000 0.780 110 W N -0.023 121.272 121.300 -0.009 0.000 3.102 110 W HA 0.326 4.986 4.660 -0.000 0.000 0.401 110 W C 0.477 177.047 176.519 0.084 0.000 1.070 110 W CA -0.524 56.830 57.345 0.014 0.000 1.921 110 W CB -0.893 28.606 29.460 0.065 0.000 1.118 110 W HN 0.096 nan 8.180 nan 0.000 0.647 111 Q N 1.376 121.276 119.800 0.167 0.000 2.300 111 Q HA -0.029 4.311 4.340 -0.000 0.000 0.280 111 Q C -0.555 175.575 176.000 0.216 0.000 1.033 111 Q CA 0.827 56.774 55.803 0.240 0.000 0.903 111 Q CB 0.582 29.425 28.738 0.175 0.000 1.195 111 Q HN 0.148 nan 8.270 nan 0.000 0.386 112 H N 2.655 121.898 119.070 0.287 0.000 2.517 112 H HA 0.508 5.064 4.556 -0.000 0.000 0.346 112 H C -1.101 174.546 175.328 0.531 0.000 1.222 112 H CA -0.245 56.004 56.048 0.335 0.000 1.314 112 H CB 0.978 30.882 29.762 0.237 0.000 1.609 112 H HN 0.676 nan 8.280 nan 0.000 0.571 113 W N 1.615 123.137 121.300 0.371 0.000 3.296 113 W HA 0.375 5.035 4.660 -0.000 0.000 0.314 113 W C -1.949 174.746 176.519 0.293 0.000 1.238 113 W CA -0.388 57.129 57.345 0.287 0.000 1.193 113 W CB 2.223 31.736 29.460 0.089 0.000 1.383 113 W HN 0.554 nan 8.180 nan 0.000 0.545 114 N N 2.068 120.508 118.700 -0.433 0.000 2.591 114 N HA 0.598 5.338 4.740 -0.000 0.000 0.263 114 N C -2.285 172.778 175.510 -0.744 0.000 1.308 114 N CA -0.383 52.427 53.050 -0.399 0.000 0.837 114 N CB 2.572 41.072 38.487 0.021 0.000 1.548 114 N HN 0.140 nan 8.380 nan 0.000 0.493 115 V N 2.399 122.071 119.914 -0.404 0.000 2.525 115 V HA 0.509 4.629 4.120 -0.000 0.000 0.299 115 V C -0.374 175.653 176.094 -0.113 0.000 1.034 115 V CA -0.674 61.452 62.300 -0.290 0.000 0.863 115 V CB 1.511 33.236 31.823 -0.164 0.000 0.999 115 V HN 0.485 nan 8.190 nan 0.000 0.423 116 L N 3.938 125.108 121.223 -0.089 0.000 2.322 116 L HA 0.716 5.056 4.340 -0.000 0.000 0.279 116 L C -0.033 176.824 176.870 -0.021 0.000 1.036 116 L CA -0.330 54.489 54.840 -0.035 0.000 0.807 116 L CB 1.615 43.659 42.059 -0.025 0.000 1.226 116 L HN 0.691 nan 8.230 nan 0.000 0.433 117 E N 3.796 123.993 120.200 -0.004 0.000 2.432 117 E HA 0.249 4.599 4.350 -0.000 0.000 0.272 117 E C -0.718 175.885 176.600 0.005 0.000 0.937 117 E CA -0.336 56.065 56.400 0.001 0.000 0.812 117 E CB 0.941 30.645 29.700 0.006 0.000 1.377 117 E HN 0.635 nan 8.360 nan 0.000 0.399 118 K N 0.023 120.425 120.400 0.004 0.000 1.795 118 K HA -0.287 4.033 4.320 -0.000 0.000 0.138 118 K C 0.978 177.583 176.600 0.008 0.000 1.027 118 K CA 2.275 58.566 56.287 0.006 0.000 0.303 118 K CB -1.535 30.969 32.500 0.007 0.000 0.699 118 K HN 0.628 nan 8.250 nan 0.000 0.789 119 T N -0.017 114.544 114.554 0.011 0.000 3.086 119 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 119 T C 0.316 175.027 174.700 0.019 0.000 1.074 119 T CA 0.206 62.314 62.100 0.014 0.000 0.988 119 T CB 0.038 68.915 68.868 0.014 0.000 0.988 119 T HN 0.324 nan 8.240 nan 0.000 0.530 120 E N 1.150 121.362 120.200 0.020 0.000 2.259 120 E HA 0.610 4.960 4.350 -0.000 0.000 0.257 120 E C -0.450 176.167 176.600 0.028 0.000 0.998 120 E CA -0.992 55.425 56.400 0.028 0.000 0.866 120 E CB 1.210 30.928 29.700 0.030 0.000 1.220 120 E HN 0.692 nan 8.360 nan 0.000 0.415 121 E N -1.078 119.148 120.200 0.043 0.000 2.407 121 E HA 0.505 4.855 4.350 -0.000 0.000 0.279 121 E C -0.560 176.088 176.600 0.080 0.000 1.012 121 E CA -0.764 55.661 56.400 0.042 0.000 0.800 121 E CB 1.038 30.757 29.700 0.032 0.000 1.276 121 E HN 0.404 nan 8.360 nan 0.000 0.452 122 A N 1.520 124.387 122.820 0.079 0.000 2.015 122 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 122 A C 0.141 177.806 177.584 0.136 0.000 1.163 122 A CA 1.642 53.769 52.037 0.151 0.000 0.646 122 A CB -0.810 18.279 19.000 0.148 0.000 0.806 122 A HN 0.686 nan 8.150 nan 0.000 0.448 123 E N -2.143 118.113 120.200 0.094 0.000 7.649 123 E HA -0.094 4.256 4.350 -0.000 0.000 0.450 123 E C -0.668 175.990 176.600 0.097 0.000 0.513 123 E CA 0.235 56.693 56.400 0.098 0.000 1.039 123 E CB -0.376 29.407 29.700 0.138 0.000 0.963 123 E HN 0.505 nan 8.360 nan 0.000 0.262 124 K N 2.565 123.012 120.400 0.079 0.000 2.310 124 K HA 0.343 4.663 4.320 -0.000 0.000 0.290 124 K C -0.617 176.125 176.600 0.237 0.000 1.077 124 K CA 0.475 56.819 56.287 0.095 0.000 0.922 124 K CB 0.558 33.006 32.500 -0.086 0.000 1.057 124 K HN 0.491 nan 8.250 nan 0.000 0.479 125 T N 1.122 115.851 114.554 0.292 0.000 2.883 125 T HA 0.468 4.818 4.350 -0.000 0.000 0.301 125 T C -2.922 171.722 174.700 -0.095 0.000 1.158 125 T CA -2.043 60.186 62.100 0.216 0.000 1.007 125 T CB 1.886 70.840 68.868 0.144 0.000 1.186 125 T HN 0.351 nan 8.240 nan 0.000 0.499 126 P HA 0.254 nan 4.420 nan 0.000 0.251 126 P C 1.207 178.376 177.300 -0.219 0.000 1.718 126 P CA -0.551 62.237 63.100 -0.521 0.000 1.119 126 P CB 0.485 31.962 31.700 -0.371 0.000 1.762 127 V N 0.393 120.200 119.914 -0.178 0.000 3.306 127 V HA 0.295 4.415 4.120 -0.000 0.000 0.264 127 V C 0.943 176.883 176.094 -0.257 0.000 1.149 127 V CA 0.711 62.866 62.300 -0.241 0.000 1.143 127 V CB -1.683 29.954 31.823 -0.310 0.000 0.767 127 V HN 0.668 nan 8.190 nan 0.000 0.476 128 G N -0.232 108.447 108.800 -0.202 0.000 2.819 128 G HA2 0.070 4.030 3.960 -0.000 0.000 0.682 128 G HA3 0.070 4.030 3.960 -0.000 0.000 0.682 128 G C -0.386 174.374 174.900 -0.233 0.000 1.481 128 G CA 0.059 45.030 45.100 -0.215 0.000 0.904 128 G HN 1.488 nan 8.290 nan 0.000 0.563 129 S N -1.399 114.175 115.700 -0.209 0.000 2.547 129 S HA 0.657 5.127 4.470 -0.000 0.000 0.270 129 S C -0.587 173.861 174.600 -0.253 0.000 1.150 129 S CA 0.128 58.158 58.200 -0.282 0.000 0.850 129 S CB 1.399 64.425 63.200 -0.289 0.000 1.118 129 S HN 1.497 nan 8.310 nan 0.000 0.461 130 c N 2.978 121.375 118.600 -0.338 0.000 2.456 130 c HA 0.771 5.341 4.570 -0.000 0.000 0.325 130 c C -1.173 172.648 174.090 -0.447 0.000 1.217 130 c CA -0.578 55.610 56.329 -0.235 0.000 1.687 130 c CB 0.159 42.601 42.510 -0.113 0.000 2.270 130 c HN 0.740 nan 8.230 nan 0.000 0.499 131 F N 3.111 122.846 119.950 -0.359 0.000 2.444 131 F HA 0.690 5.217 4.527 -0.000 0.000 0.342 131 F C -0.127 175.469 175.800 -0.339 0.000 1.121 131 F CA -0.680 57.032 58.000 -0.480 0.000 0.997 131 F CB 0.881 39.263 39.000 -1.030 0.000 1.130 131 F HN 0.160 nan 8.300 nan 0.000 0.454 132 L N 3.264 124.465 121.223 -0.038 0.000 2.329 132 L HA 0.870 5.210 4.340 -0.000 0.000 0.279 132 L C -0.307 176.766 176.870 0.338 0.000 1.014 132 L CA -0.571 54.312 54.840 0.072 0.000 0.814 132 L CB 1.842 43.765 42.059 -0.227 0.000 1.257 132 L HN 0.732 nan 8.230 nan 0.000 0.424 133 A N 2.384 125.478 122.820 0.456 0.000 2.393 133 A HA 0.681 5.001 4.320 -0.000 0.000 0.306 133 A C -1.012 176.761 177.584 0.314 0.000 1.050 133 A CA -0.522 51.741 52.037 0.377 0.000 0.724 133 A CB 1.539 20.664 19.000 0.208 0.000 1.248 133 A HN 0.651 nan 8.150 nan 0.000 0.424 134 Q N 3.079 123.014 119.800 0.225 0.000 2.506 134 Q HA 0.350 4.690 4.340 -0.000 0.000 0.242 134 Q C -2.062 173.966 176.000 0.047 0.000 1.060 134 Q CA -2.055 53.799 55.803 0.086 0.000 0.826 134 Q CB 1.119 29.828 28.738 -0.048 0.000 1.169 134 Q HN 0.454 nan 8.270 nan 0.000 0.521 135 P HA -0.198 nan 4.420 nan 0.000 0.216 135 P C 0.238 177.548 177.300 0.016 0.000 1.150 135 P CA 1.345 64.444 63.100 -0.001 0.000 0.843 135 P CB 0.354 32.045 31.700 -0.015 0.000 0.787 136 E N -0.582 119.638 120.200 0.033 0.000 2.153 136 E HA -0.125 4.224 4.350 -0.000 0.000 0.194 136 E C 1.924 178.530 176.600 0.010 0.000 0.988 136 E CA 1.684 58.099 56.400 0.024 0.000 0.811 136 E CB -0.274 29.432 29.700 0.010 0.000 0.746 136 E HN 0.356 nan 8.360 nan 0.000 0.466 137 S N -1.620 114.081 115.700 0.001 0.000 2.502 137 S HA 0.222 4.692 4.470 -0.000 0.000 0.215 137 S C 1.681 176.288 174.600 0.010 0.000 1.009 137 S CA 0.359 58.559 58.200 -0.001 0.000 0.908 137 S CB 0.890 64.079 63.200 -0.018 0.000 0.801 137 S HN 0.345 nan 8.310 nan 0.000 0.505 138 G N 1.695 110.503 108.800 0.013 0.000 2.179 138 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 138 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 138 G C 0.167 175.101 174.900 0.057 0.000 0.977 138 G CA -0.083 45.026 45.100 0.015 0.000 0.641 138 G HN 0.477 nan 8.290 nan 0.000 0.533 139 R N 0.357 120.909 120.500 0.088 0.000 2.640 139 R HA 0.372 4.712 4.340 -0.000 0.000 0.270 139 R C 0.510 176.989 176.300 0.298 0.000 1.024 139 R CA 0.385 56.597 56.100 0.187 0.000 1.085 139 R CB 0.255 30.651 30.300 0.160 0.000 0.963 139 R HN 0.297 nan 8.270 nan 0.000 0.426 140 R N 0.242 120.918 120.500 0.294 0.000 2.744 140 R HA 0.740 5.080 4.340 -0.000 0.000 0.279 140 R C -0.774 175.503 176.300 -0.038 0.000 0.977 140 R CA -0.842 55.376 56.100 0.197 0.000 0.906 140 R CB 2.330 32.721 30.300 0.152 0.000 1.197 140 R HN 0.754 nan 8.270 nan 0.000 0.463 141 A N 1.225 123.778 122.820 -0.445 0.000 2.588 141 A HA 0.751 5.071 4.320 -0.000 0.000 0.290 141 A C -1.388 175.595 177.584 -1.002 0.000 1.136 141 A CA -0.670 50.752 52.037 -1.025 0.000 0.681 141 A CB 1.973 20.271 19.000 -1.170 0.000 1.282 141 A HN 0.616 nan 8.150 nan 0.000 0.421 142 E N -1.137 118.335 120.200 -1.213 0.000 2.416 142 E HA 0.555 4.905 4.350 -0.000 0.000 0.273 142 E C -2.238 174.345 176.600 -0.029 0.000 0.935 142 E CA -0.560 55.464 56.400 -0.626 0.000 0.784 142 E CB 2.672 32.005 29.700 -0.611 0.000 1.301 142 E HN 0.552 nan 8.360 nan 0.000 0.454 143 Y N 0.589 120.770 120.300 -0.199 0.000 2.330 143 Y HA 0.371 4.921 4.550 -0.000 0.000 0.324 143 Y C -1.393 174.338 175.900 -0.281 0.000 1.093 143 Y CA -0.771 57.246 58.100 -0.137 0.000 1.103 143 Y CB 1.980 40.340 38.460 -0.167 0.000 1.183 143 Y HN 0.400 nan 8.280 nan 0.000 0.433 144 S N 8.514 123.782 115.700 -0.720 0.000 2.293 144 S HA 0.356 4.826 4.470 -0.000 0.000 0.154 144 S C -2.353 171.709 174.600 -0.898 0.000 1.602 144 S CA -1.098 56.652 58.200 -0.750 0.000 1.260 144 S CB 0.640 63.508 63.200 -0.554 0.000 1.270 144 S HN 0.579 nan 8.310 nan 0.000 0.416 145 P HA 0.161 nan 4.420 nan 0.000 0.237 145 P C 0.767 177.748 177.300 -0.531 0.000 1.178 145 P CA 0.382 63.008 63.100 -0.790 0.000 0.766 145 P CB -0.160 31.081 31.700 -0.765 0.000 0.876 146 c N -0.963 117.318 118.600 -0.532 0.000 2.926 146 c HA 0.264 4.834 4.570 -0.000 0.000 0.272 146 c C 1.320 175.125 174.090 -0.475 0.000 1.249 146 c CA -0.474 55.600 56.329 -0.425 0.000 1.691 146 c CB -1.014 41.258 42.510 -0.396 0.000 1.983 146 c HN 0.175 nan 8.230 nan 0.000 0.615 147 R N 1.459 121.542 120.500 -0.696 0.000 2.537 147 R HA 0.358 4.698 4.340 -0.000 0.000 0.281 147 R C 0.549 176.556 176.300 -0.489 0.000 0.988 147 R CA 0.721 56.215 56.100 -1.009 0.000 1.077 147 R CB 0.125 29.535 30.300 -1.484 0.000 0.932 147 R HN 0.572 nan 8.270 nan 0.000 0.409 148 G N 0.672 109.405 108.800 -0.112 0.000 2.730 148 G HA2 0.209 4.169 3.960 -0.000 0.000 0.289 148 G HA3 0.209 4.169 3.960 -0.000 0.000 0.289 148 G C -0.487 174.640 174.900 0.379 0.000 1.341 148 G CA -0.699 44.477 45.100 0.128 0.000 0.932 148 G HN 0.692 nan 8.290 nan 0.000 0.481 149 N N -1.077 117.764 118.700 0.236 0.000 2.299 149 N HA 0.139 4.879 4.740 -0.000 0.000 0.246 149 N C -0.132 175.455 175.510 0.128 0.000 1.254 149 N CA -0.296 52.879 53.050 0.208 0.000 0.879 149 N CB 0.638 39.218 38.487 0.154 0.000 1.214 149 N HN 0.239 nan 8.380 nan 0.000 0.510 150 T N 1.430 116.065 114.554 0.134 0.000 2.889 150 T HA 0.367 4.717 4.350 -0.000 0.000 0.291 150 T C 0.546 175.323 174.700 0.128 0.000 0.995 150 T CA -0.416 61.699 62.100 0.026 0.000 1.092 150 T CB 1.228 69.966 68.868 -0.217 0.000 0.954 150 T HN 0.098 nan 8.240 nan 0.000 0.506 151 L N 1.749 123.001 121.223 0.048 0.000 2.439 151 L HA 0.247 4.587 4.340 -0.000 0.000 0.261 151 L C 2.040 179.023 176.870 0.189 0.000 1.153 151 L CA -0.406 54.498 54.840 0.107 0.000 0.808 151 L CB 0.692 42.780 42.059 0.048 0.000 1.126 151 L HN 0.701 nan 8.230 nan 0.000 0.460 152 S N 1.040 116.878 115.700 0.229 0.000 2.374 152 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 152 S C 2.011 176.730 174.600 0.200 0.000 1.037 152 S CA 1.872 60.245 58.200 0.287 0.000 1.024 152 S CB -0.185 63.131 63.200 0.193 0.000 0.861 152 S HN 0.695 nan 8.310 nan 0.000 0.456 153 R N 0.209 120.766 120.500 0.096 0.000 2.120 153 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 153 R C 1.975 178.258 176.300 -0.029 0.000 1.123 153 R CA 1.582 57.701 56.100 0.032 0.000 0.975 153 R CB -0.315 29.997 30.300 0.021 0.000 0.866 153 R HN 0.409 nan 8.270 nan 0.000 0.446 154 I N 0.560 121.094 120.570 -0.061 0.000 2.226 154 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 154 I C 1.867 177.849 176.117 -0.224 0.000 1.100 154 I CA 1.383 62.585 61.300 -0.163 0.000 1.374 154 I CB -1.423 36.433 38.000 -0.240 0.000 1.057 154 I HN 0.156 nan 8.210 nan 0.000 0.413 155 Y N 0.863 121.082 120.300 -0.135 0.000 2.181 155 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 155 Y C 2.739 178.247 175.900 -0.653 0.000 1.146 155 Y CA 1.143 59.077 58.100 -0.277 0.000 1.164 155 Y CB -1.102 37.256 38.460 -0.171 0.000 0.982 155 Y HN -0.107 nan 8.280 nan 0.000 0.515 156 V N 0.148 119.804 119.914 -0.431 0.000 2.295 156 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 156 V C 1.962 177.896 176.094 -0.266 0.000 1.049 156 V CA 2.142 64.140 62.300 -0.504 0.000 1.024 156 V CB -0.561 31.178 31.823 -0.140 0.000 0.648 156 V HN 0.426 nan 8.190 nan 0.000 0.447 157 E N 0.113 120.219 120.200 -0.158 0.000 2.204 157 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 157 E C 1.350 177.897 176.600 -0.088 0.000 0.989 157 E CA 0.827 57.171 56.400 -0.092 0.000 0.824 157 E CB -0.123 29.535 29.700 -0.070 0.000 0.756 157 E HN 0.603 nan 8.360 nan 0.000 0.477 158 N N 1.080 119.708 118.700 -0.120 0.000 2.251 158 N HA -0.025 4.715 4.740 -0.000 0.000 0.217 158 N C -0.779 174.707 175.510 -0.040 0.000 1.124 158 N CA 0.214 53.226 53.050 -0.063 0.000 0.843 158 N CB 0.675 39.132 38.487 -0.051 0.000 1.024 158 N HN 0.047 nan 8.380 nan 0.000 0.501 159 D N 0.237 120.578 120.400 -0.097 0.000 2.945 159 D HA -0.222 4.418 4.640 -0.000 0.000 0.225 159 D C -0.256 176.142 176.300 0.163 0.000 1.158 159 D CA 0.559 54.573 54.000 0.023 0.000 0.805 159 D CB -1.730 39.105 40.800 0.058 0.000 1.098 159 D HN 0.356 nan 8.370 nan 0.000 0.426 160 F N -1.601 118.425 119.950 0.126 0.000 3.043 160 F HA -0.274 4.253 4.527 -0.000 0.000 0.290 160 F C 1.094 176.983 175.800 0.147 0.000 0.844 160 F CA 0.788 58.897 58.000 0.181 0.000 1.184 160 F CB -2.330 36.674 39.000 0.005 0.000 1.246 160 F HN 0.129 nan 8.300 nan 0.000 0.536 161 S N -1.834 114.015 115.700 0.248 0.000 2.586 161 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 161 S C 0.080 174.871 174.600 0.317 0.000 1.281 161 S CA -0.108 58.185 58.200 0.155 0.000 1.035 161 S CB 0.622 63.948 63.200 0.211 0.000 0.962 161 S HN 0.478 nan 8.310 nan 0.000 0.512 162 W N -0.179 121.162 121.300 0.068 0.000 5.770 162 W HA -0.159 4.501 4.660 -0.000 0.000 0.389 162 W C -0.286 176.455 176.519 0.370 0.000 1.469 162 W CA 0.666 58.103 57.345 0.153 0.000 0.975 162 W CB -1.835 27.670 29.460 0.075 0.000 2.622 162 W HN 0.830 nan 8.180 nan 0.000 1.500 163 D N 1.038 121.718 120.400 0.467 0.000 2.411 163 D HA 0.201 4.841 4.640 -0.000 0.000 0.225 163 D C 0.776 177.077 176.300 0.002 0.000 1.156 163 D CA -0.090 54.072 54.000 0.270 0.000 0.874 163 D CB 0.575 41.553 40.800 0.297 0.000 1.034 163 D HN 0.257 nan 8.370 nan 0.000 0.502 164 K N 2.703 123.054 120.400 -0.081 0.000 2.437 164 K HA 0.191 4.511 4.320 -0.000 0.000 0.205 164 K C 1.554 177.868 176.600 -0.477 0.000 1.026 164 K CA -0.246 55.870 56.287 -0.285 0.000 1.153 164 K CB 0.870 33.254 32.500 -0.194 0.000 0.863 164 K HN 0.201 nan 8.250 nan 0.000 0.502 165 R N 0.078 120.124 120.500 -0.757 0.000 2.148 165 R HA -0.106 4.234 4.340 -0.000 0.000 0.227 165 R C 0.546 176.316 176.300 -0.884 0.000 1.103 165 R CA 1.294 56.885 56.100 -0.848 0.000 0.983 165 R CB -0.018 29.683 30.300 -0.999 0.000 0.874 165 R HN 0.292 nan 8.270 nan 0.000 0.451 166 Y N -2.286 117.798 120.300 -0.359 0.000 2.708 166 Y HA 0.215 4.765 4.550 -0.000 0.000 0.287 166 Y C 1.567 177.259 175.900 -0.348 0.000 1.145 166 Y CA -1.222 56.651 58.100 -0.378 0.000 1.249 166 Y CB -0.808 37.285 38.460 -0.612 0.000 1.152 166 Y HN -0.058 nan 8.280 nan 0.000 0.532 167 c N 0.673 119.086 118.600 -0.312 0.000 2.398 167 c HA -0.259 4.311 4.570 -0.000 0.000 0.276 167 c C 1.405 175.370 174.090 -0.209 0.000 1.222 167 c CA 1.737 57.896 56.329 -0.284 0.000 1.746 167 c CB -0.778 41.538 42.510 -0.324 0.000 2.039 167 c HN 0.742 nan 8.230 nan 0.000 0.470 168 E N -0.722 119.364 120.200 -0.189 0.000 2.320 168 E HA -0.217 4.133 4.350 -0.000 0.000 0.234 168 E C 0.148 176.633 176.600 -0.192 0.000 1.183 168 E CA 0.027 56.320 56.400 -0.179 0.000 0.713 168 E CB -1.391 28.266 29.700 -0.071 0.000 1.226 168 E HN 0.774 nan 8.360 nan 0.000 0.382 169 A N 0.107 122.785 122.820 -0.236 0.000 2.546 169 A HA 0.390 4.710 4.320 -0.000 0.000 0.243 169 A C 1.650 179.107 177.584 -0.213 0.000 1.063 169 A CA 1.118 53.015 52.037 -0.234 0.000 0.757 169 A CB 0.188 19.003 19.000 -0.309 0.000 0.991 169 A HN 1.068 nan 8.150 nan 0.000 0.503 170 G N 1.121 109.824 108.800 -0.160 0.000 2.194 170 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 170 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 170 G C 0.792 175.594 174.900 -0.164 0.000 0.987 170 G CA 0.741 45.746 45.100 -0.158 0.000 0.635 170 G HN 1.175 nan 8.290 nan 0.000 0.520 171 F N 2.785 122.539 119.950 -0.327 0.000 2.087 171 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 171 F C 1.752 177.400 175.800 -0.254 0.000 1.100 171 F CA 2.561 60.351 58.000 -0.350 0.000 1.226 171 F CB -0.010 38.791 39.000 -0.333 0.000 0.983 171 F HN 0.593 nan 8.300 nan 0.000 0.479 172 S N -1.290 114.448 115.700 0.063 0.000 2.632 172 S HA 0.737 5.207 4.470 -0.000 0.000 0.289 172 S C -0.572 173.987 174.600 -0.069 0.000 1.115 172 S CA -0.114 58.070 58.200 -0.026 0.000 0.889 172 S CB 1.954 65.157 63.200 0.004 0.000 1.116 172 S HN 0.454 nan 8.310 nan 0.000 0.486 173 S N -0.558 115.093 115.700 -0.082 0.000 2.567 173 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 173 S C -1.310 173.240 174.600 -0.083 0.000 1.152 173 S CA -0.647 57.501 58.200 -0.087 0.000 0.835 173 S CB 1.181 64.337 63.200 -0.072 0.000 1.115 173 S HN 1.961 nan 8.310 nan 0.000 0.459 174 V N 0.617 120.473 119.914 -0.097 0.000 3.225 174 V HA 0.743 4.863 4.120 -0.000 0.000 0.293 174 V C -1.909 174.121 176.094 -0.108 0.000 1.405 174 V CA -0.476 61.775 62.300 -0.083 0.000 1.038 174 V CB 2.051 33.815 31.823 -0.099 0.000 1.123 174 V HN 1.192 nan 8.190 nan 0.000 0.447 175 V N 3.493 123.361 119.914 -0.076 0.000 2.531 175 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 175 V C 0.341 176.355 176.094 -0.133 0.000 1.034 175 V CA -0.051 62.154 62.300 -0.157 0.000 0.865 175 V CB 2.035 33.764 31.823 -0.157 0.000 0.995 175 V HN 1.123 nan 8.190 nan 0.000 0.424 176 T N 1.321 115.767 114.554 -0.181 0.000 2.802 176 T HA 0.096 4.446 4.350 -0.000 0.000 0.305 176 T C 1.002 175.667 174.700 -0.057 0.000 1.053 176 T CA -0.192 61.864 62.100 -0.073 0.000 1.058 176 T CB 0.879 69.722 68.868 -0.040 0.000 0.988 176 T HN 0.539 nan 8.240 nan 0.000 0.539 177 Q N 0.958 120.813 119.800 0.091 0.000 2.096 177 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 177 Q C 2.570 178.743 176.000 0.289 0.000 0.982 177 Q CA 2.076 58.022 55.803 0.238 0.000 0.850 177 Q CB -1.151 27.688 28.738 0.168 0.000 0.901 177 Q HN 0.963 nan 8.270 nan 0.000 0.422 178 A N -0.499 122.377 122.820 0.093 0.000 2.216 178 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 178 A C 1.372 178.868 177.584 -0.147 0.000 1.160 178 A CA 1.210 53.282 52.037 0.058 0.000 0.725 178 A CB -0.360 18.642 19.000 0.004 0.000 0.784 178 A HN 0.464 nan 8.150 nan 0.000 0.472 179 G N -0.756 107.675 108.800 -0.614 0.000 2.140 179 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.211 179 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.211 179 G C -0.387 174.037 174.900 -0.794 0.000 1.013 179 G CA 0.132 44.318 45.100 -1.522 0.000 0.705 179 G HN 0.557 nan 8.290 nan 0.000 0.508 180 E N -0.161 119.753 120.200 -0.476 0.000 2.130 180 E HA 0.526 4.876 4.350 -0.000 0.000 0.284 180 E C 0.434 176.846 176.600 -0.312 0.000 1.018 180 E CA -0.724 55.488 56.400 -0.313 0.000 0.817 180 E CB 1.455 31.052 29.700 -0.172 0.000 1.078 180 E HN 0.363 nan 8.360 nan 0.000 0.396 181 L N 4.405 125.453 121.223 -0.292 0.000 2.410 181 L HA 0.206 4.546 4.340 -0.000 0.000 0.273 181 L C -1.081 175.675 176.870 -0.189 0.000 1.152 181 L CA -0.054 54.650 54.840 -0.226 0.000 0.855 181 L CB 0.706 42.648 42.059 -0.194 0.000 1.129 181 L HN 0.306 nan 8.230 nan 0.000 0.463 182 V N 7.024 126.819 119.914 -0.198 0.000 2.407 182 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 182 V C -0.050 175.947 176.094 -0.162 0.000 1.018 182 V CA -0.578 61.583 62.300 -0.232 0.000 0.842 182 V CB 1.393 32.940 31.823 -0.460 0.000 0.996 182 V HN 0.610 nan 8.190 nan 0.000 0.426 183 L N 4.186 125.347 121.223 -0.103 0.000 2.307 183 L HA 0.719 5.059 4.340 -0.000 0.000 0.284 183 L C 0.849 177.646 176.870 -0.122 0.000 1.023 183 L CA -0.413 54.369 54.840 -0.097 0.000 0.810 183 L CB 1.740 43.756 42.059 -0.071 0.000 1.231 183 L HN 0.742 nan 8.230 nan 0.000 0.423 184 G N 1.812 110.540 108.800 -0.118 0.000 2.395 184 G HA2 0.578 4.538 3.960 -0.000 0.000 0.283 184 G HA3 0.578 4.538 3.960 -0.000 0.000 0.283 184 G C -0.459 174.378 174.900 -0.106 0.000 1.178 184 G CA -0.253 44.775 45.100 -0.121 0.000 0.837 184 G HN 0.732 nan 8.290 nan 0.000 0.518 185 A N 4.096 126.843 122.820 -0.123 0.000 3.127 185 A HA 0.642 4.962 4.320 -0.000 0.000 0.319 185 A C -1.611 175.882 177.584 -0.151 0.000 1.104 185 A CA -1.020 50.920 52.037 -0.162 0.000 0.802 185 A CB 1.563 20.439 19.000 -0.205 0.000 1.193 185 A HN 0.436 nan 8.150 nan 0.000 0.479 186 P HA -0.057 nan 4.420 nan 0.000 0.226 186 P C 1.310 178.630 177.300 0.033 0.000 1.153 186 P CA 1.533 64.568 63.100 -0.108 0.000 0.777 186 P CB 0.185 31.631 31.700 -0.424 0.000 0.794 187 G N -0.074 108.677 108.800 -0.083 0.000 2.920 187 G HA2 0.126 4.086 3.960 -0.000 0.000 0.208 187 G HA3 0.126 4.086 3.960 -0.000 0.000 0.208 187 G C 0.879 175.646 174.900 -0.222 0.000 1.159 187 G CA 0.057 45.117 45.100 -0.067 0.000 0.784 187 G HN 0.393 nan 8.290 nan 0.000 0.535 188 G N -0.638 108.045 108.800 -0.196 0.000 2.484 188 G HA2 0.275 4.235 3.960 -0.000 0.000 0.235 188 G HA3 0.275 4.235 3.960 -0.000 0.000 0.235 188 G C 0.011 174.761 174.900 -0.250 0.000 1.282 188 G CA -0.339 44.542 45.100 -0.365 0.000 0.857 188 G HN 0.393 nan 8.290 nan 0.000 0.571 189 Y N -0.464 119.764 120.300 -0.120 0.000 3.027 189 Y HA -0.227 4.323 4.550 -0.000 0.000 0.195 189 Y C 0.742 176.654 175.900 0.019 0.000 1.381 189 Y CA 0.718 58.768 58.100 -0.084 0.000 1.015 189 Y CB -2.830 35.525 38.460 -0.175 0.000 1.329 189 Y HN 0.889 nan 8.280 nan 0.000 0.462 190 Y N -1.166 119.124 120.300 -0.016 0.000 3.234 190 Y HA -0.225 4.325 4.550 -0.000 0.000 0.207 190 Y C 0.739 176.651 175.900 0.021 0.000 1.316 190 Y CA 1.031 59.096 58.100 -0.058 0.000 1.309 190 Y CB -1.808 36.668 38.460 0.027 0.000 1.408 190 Y HN 0.478 nan 8.280 nan 0.000 0.544 191 F N -4.225 115.842 119.950 0.195 0.000 2.746 191 F HA -0.393 4.134 4.527 -0.000 0.000 0.315 191 F C 1.144 177.081 175.800 0.229 0.000 0.666 191 F CA 0.628 58.763 58.000 0.225 0.000 1.381 191 F CB -1.981 37.148 39.000 0.216 0.000 1.739 191 F HN 0.180 nan 8.300 nan 0.000 0.322 192 L N 0.120 121.516 121.223 0.288 0.000 2.056 192 L HA 0.372 4.712 4.340 -0.000 0.000 0.207 192 L C 1.645 178.706 176.870 0.318 0.000 1.078 192 L CA 1.865 56.871 54.840 0.277 0.000 0.749 192 L CB -0.927 41.264 42.059 0.220 0.000 0.901 192 L HN 0.568 nan 8.230 nan 0.000 0.433 193 G N -0.591 108.352 108.800 0.238 0.000 2.697 193 G HA2 0.233 4.193 3.960 -0.000 0.000 0.686 193 G HA3 0.233 4.193 3.960 -0.000 0.000 0.686 193 G C -1.312 173.731 174.900 0.238 0.000 1.179 193 G CA -0.451 44.805 45.100 0.260 0.000 0.765 193 G HN 0.438 nan 8.290 nan 0.000 0.649 194 L N -0.942 120.376 121.223 0.158 0.000 2.600 194 L HA 1.007 5.347 4.340 -0.000 0.000 0.257 194 L C -1.018 175.924 176.870 0.119 0.000 1.048 194 L CA -1.489 53.430 54.840 0.131 0.000 0.869 194 L CB 1.487 43.312 42.059 -0.390 0.000 1.482 194 L HN 0.775 nan 8.230 nan 0.000 0.408 195 L N 1.426 122.701 121.223 0.088 0.000 2.334 195 L HA 0.967 5.307 4.340 -0.000 0.000 0.276 195 L C -0.206 176.594 176.870 -0.117 0.000 1.014 195 L CA -0.222 54.584 54.840 -0.058 0.000 0.815 195 L CB 1.800 43.859 42.059 -0.000 0.000 1.268 195 L HN 1.032 nan 8.230 nan 0.000 0.428 196 A N 3.178 125.964 122.820 -0.056 0.000 2.356 196 A HA 0.743 5.063 4.320 -0.000 0.000 0.310 196 A C -1.192 176.451 177.584 0.097 0.000 1.075 196 A CA -0.490 51.558 52.037 0.018 0.000 0.746 196 A CB 1.564 20.534 19.000 -0.050 0.000 1.221 196 A HN 0.545 nan 8.150 nan 0.000 0.443 197 Q N 1.304 121.195 119.800 0.151 0.000 2.365 197 Q HA 0.766 5.106 4.340 -0.000 0.000 0.269 197 Q C -1.381 174.619 176.000 0.001 0.000 1.061 197 Q CA -0.482 55.352 55.803 0.052 0.000 0.816 197 Q CB 2.156 30.934 28.738 0.068 0.000 1.325 197 Q HN 1.400 nan 8.270 nan 0.000 0.446 198 A N 4.221 126.943 122.820 -0.162 0.000 2.589 198 A HA 0.669 4.989 4.320 -0.000 0.000 0.296 198 A C -2.804 174.624 177.584 -0.260 0.000 1.062 198 A CA -1.251 50.645 52.037 -0.236 0.000 0.686 198 A CB 1.630 20.367 19.000 -0.438 0.000 1.282 198 A HN 0.549 nan 8.150 nan 0.000 0.404 199 P HA 0.168 nan 4.420 nan 0.000 0.265 199 P C 1.150 178.347 177.300 -0.173 0.000 1.193 199 P CA -0.036 62.957 63.100 -0.178 0.000 0.765 199 P CB 0.693 32.332 31.700 -0.101 0.000 0.823 200 V N 3.386 123.187 119.914 -0.188 0.000 2.332 200 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 200 V C 2.326 178.516 176.094 0.161 0.000 1.055 200 V CA 2.730 65.012 62.300 -0.030 0.000 1.038 200 V CB -1.535 30.283 31.823 -0.008 0.000 0.651 200 V HN 0.667 nan 8.190 nan 0.000 0.450 201 A N -0.079 122.801 122.820 0.100 0.000 1.902 201 A HA -0.247 4.072 4.320 -0.000 0.000 0.217 201 A C 1.966 179.638 177.584 0.146 0.000 1.181 201 A CA 2.082 54.203 52.037 0.141 0.000 0.623 201 A CB -0.579 18.470 19.000 0.082 0.000 0.818 201 A HN 0.548 nan 8.150 nan 0.000 0.443 202 D N -0.211 120.232 120.400 0.072 0.000 2.183 202 D HA -0.039 4.600 4.640 -0.000 0.000 0.203 202 D C 1.796 178.149 176.300 0.087 0.000 0.969 202 D CA 0.754 54.795 54.000 0.068 0.000 0.842 202 D CB -0.285 40.528 40.800 0.021 0.000 0.957 202 D HN 0.523 nan 8.370 nan 0.000 0.484 203 I N -0.058 120.528 120.570 0.025 0.000 2.179 203 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 203 I C 1.993 178.142 176.117 0.053 0.000 1.088 203 I CA 0.835 62.132 61.300 -0.006 0.000 1.357 203 I CB -0.185 37.686 38.000 -0.214 0.000 1.051 203 I HN -0.106 nan 8.210 nan 0.000 0.409 204 F N 1.098 121.080 119.950 0.054 0.000 2.095 204 F HA -0.267 4.260 4.527 0.000 0.000 0.298 204 F C 2.934 178.789 175.800 0.092 0.000 1.104 204 F CA 1.934 59.979 58.000 0.075 0.000 1.232 204 F CB -0.640 38.396 39.000 0.060 0.000 0.987 204 F HN 0.133 nan 8.300 nan 0.000 0.475 205 S N -1.380 114.473 115.700 0.254 0.000 2.489 205 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 205 S C 1.742 176.418 174.600 0.126 0.000 0.995 205 S CA 0.745 59.044 58.200 0.166 0.000 0.934 205 S CB -0.654 62.621 63.200 0.125 0.000 0.771 205 S HN 0.345 nan 8.310 nan 0.000 0.522 206 S N -0.669 115.123 115.700 0.154 0.000 2.540 206 S HA 0.251 4.721 4.470 -0.000 0.000 0.218 206 S C 0.067 174.657 174.600 -0.017 0.000 0.977 206 S CA -0.829 57.462 58.200 0.152 0.000 0.918 206 S CB -0.600 62.775 63.200 0.291 0.000 0.806 206 S HN 0.603 nan 8.310 nan 0.000 0.496 207 Y N 2.859 123.031 120.300 -0.213 0.000 2.308 207 Y HA 0.680 5.230 4.550 -0.000 0.000 0.329 207 Y C -0.106 175.521 175.900 -0.455 0.000 1.111 207 Y CA -0.844 56.898 58.100 -0.597 0.000 1.179 207 Y CB 0.631 38.821 38.460 -0.451 0.000 1.201 207 Y HN 0.017 nan 8.280 nan 0.000 0.483 208 R N 5.844 125.455 120.500 -1.481 0.000 2.725 208 R HA 0.392 4.732 4.340 -0.000 0.000 0.277 208 R C -2.991 172.502 176.300 -1.345 0.000 0.987 208 R CA -2.537 52.914 56.100 -1.082 0.000 0.901 208 R CB 1.345 31.326 30.300 -0.531 0.000 1.207 208 R HN 0.543 nan 8.270 nan 0.000 0.463 209 P HA 0.116 nan 4.420 nan 0.000 0.269 209 P C 0.788 177.915 177.300 -0.288 0.000 1.209 209 P CA 0.607 63.463 63.100 -0.406 0.000 0.776 209 P CB 0.555 32.186 31.700 -0.116 0.000 0.876 210 G N 1.903 110.606 108.800 -0.162 0.000 2.225 210 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 210 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 210 G C 0.923 175.785 174.900 -0.063 0.000 0.988 210 G CA 0.189 45.242 45.100 -0.077 0.000 0.625 210 G HN 0.441 nan 8.290 nan 0.000 0.527 211 I N 0.586 121.070 120.570 -0.144 0.000 2.233 211 I HA 0.045 4.215 4.170 -0.000 0.000 0.243 211 I C 2.736 178.932 176.117 0.131 0.000 1.093 211 I CA 2.131 63.402 61.300 -0.049 0.000 1.380 211 I CB -1.110 36.802 38.000 -0.147 0.000 1.067 211 I HN 0.541 nan 8.210 nan 0.000 0.413 212 L N -1.671 119.687 121.223 0.226 0.000 3.737 212 L HA -0.288 4.052 4.340 -0.000 0.000 0.370 212 L C 0.526 177.639 176.870 0.405 0.000 0.709 212 L CA 1.068 56.146 54.840 0.395 0.000 2.983 212 L CB -1.264 41.010 42.059 0.358 0.000 0.704 212 L HN 0.156 nan 8.230 nan 0.000 0.728 213 L N 0.140 121.559 121.223 0.326 0.000 2.345 213 L HA 0.478 4.818 4.340 -0.000 0.000 0.274 213 L C -0.805 176.134 176.870 0.116 0.000 0.999 213 L CA -0.432 54.459 54.840 0.086 0.000 0.849 213 L CB 1.321 43.423 42.059 0.071 0.000 1.220 213 L HN 0.334 nan 8.230 nan 0.000 0.422 214 W N 2.964 124.138 121.300 -0.211 0.000 3.075 214 W HA 0.507 5.167 4.660 -0.000 0.000 0.334 214 W C -1.336 175.039 176.519 -0.239 0.000 1.243 214 W CA -0.846 56.367 57.345 -0.220 0.000 1.170 214 W CB 0.708 30.113 29.460 -0.092 0.000 1.452 214 W HN 0.194 nan 8.180 nan 0.000 0.572 215 H N 1.251 120.400 119.070 0.132 0.000 2.489 215 H HA 0.494 5.050 4.556 -0.000 0.000 0.322 215 H C -0.700 174.695 175.328 0.112 0.000 1.091 215 H CA -0.615 55.447 56.048 0.024 0.000 1.291 215 H CB 2.059 31.855 29.762 0.056 0.000 1.436 215 H HN 0.326 nan 8.280 nan 0.000 0.480 216 V N 3.538 123.543 119.914 0.152 0.000 2.275 216 V HA 0.002 4.122 4.120 -0.000 0.000 0.272 216 V C 1.367 177.531 176.094 0.116 0.000 1.028 216 V CA -0.295 62.101 62.300 0.161 0.000 0.810 216 V CB 0.989 32.901 31.823 0.148 0.000 1.043 216 V HN 0.879 nan 8.190 nan 0.000 0.453 217 S N 2.722 118.484 115.700 0.104 0.000 2.428 217 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 217 S C 1.796 176.426 174.600 0.051 0.000 1.014 217 S CA 1.073 59.312 58.200 0.065 0.000 0.957 217 S CB -0.181 63.044 63.200 0.041 0.000 0.784 217 S HN 0.819 nan 8.310 nan 0.000 0.499 218 S N 1.329 117.056 115.700 0.044 0.000 2.607 218 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 218 S C 0.787 175.403 174.600 0.027 0.000 0.969 218 S CA -0.300 57.917 58.200 0.029 0.000 0.927 218 S CB -0.776 62.430 63.200 0.010 0.000 0.772 218 S HN 0.869 nan 8.310 nan 0.000 0.533 219 Q N 1.121 120.949 119.800 0.047 0.000 2.417 219 Q HA 0.517 4.857 4.340 -0.000 0.000 0.241 219 Q C -0.607 175.453 176.000 0.100 0.000 1.008 219 Q CA -0.364 55.480 55.803 0.068 0.000 0.901 219 Q CB 0.692 29.502 28.738 0.120 0.000 1.259 219 Q HN 0.124 nan 8.270 nan 0.000 0.489 220 S N 2.052 117.835 115.700 0.138 0.000 2.619 220 S HA 0.563 5.033 4.470 -0.000 0.000 0.280 220 S C -1.668 173.095 174.600 0.273 0.000 1.150 220 S CA -0.722 57.603 58.200 0.210 0.000 0.978 220 S CB 0.994 64.312 63.200 0.197 0.000 1.041 220 S HN 0.543 nan 8.310 nan 0.000 0.485 221 L N 3.638 124.967 121.223 0.177 0.000 2.342 221 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 221 L C 0.814 177.439 176.870 -0.410 0.000 1.008 221 L CA -0.119 54.700 54.840 -0.036 0.000 0.818 221 L CB 2.102 44.181 42.059 0.032 0.000 1.296 221 L HN 0.845 nan 8.230 nan 0.000 0.427 222 S N 0.822 115.999 115.700 -0.873 0.000 2.596 222 S HA 0.588 5.058 4.470 -0.000 0.000 0.262 222 S C -0.263 174.000 174.600 -0.562 0.000 1.218 222 S CA -0.367 57.064 58.200 -1.282 0.000 0.998 222 S CB 0.272 62.885 63.200 -0.979 0.000 1.060 222 S HN 0.224 nan 8.310 nan 0.000 0.552 223 F N -0.314 119.629 119.950 -0.013 0.000 2.561 223 F HA 0.477 5.004 4.527 -0.000 0.000 0.321 223 F C 0.585 176.040 175.800 -0.576 0.000 1.065 223 F CA -1.193 56.733 58.000 -0.123 0.000 0.934 223 F CB 1.158 40.115 39.000 -0.071 0.000 1.215 223 F HN 0.491 nan 8.300 nan 0.000 0.471 224 D N 0.533 120.192 120.400 -1.236 0.000 2.377 224 D HA 0.363 5.003 4.640 -0.000 0.000 0.245 224 D C -0.795 175.117 176.300 -0.647 0.000 1.196 224 D CA 0.303 53.504 54.000 -1.332 0.000 0.962 224 D CB 1.608 41.102 40.800 -2.177 0.000 1.127 224 D HN 0.462 nan 8.370 nan 0.000 0.471 225 S N -1.021 114.426 115.700 -0.423 0.000 2.541 225 S HA 0.349 4.819 4.470 -0.000 0.000 0.271 225 S C 0.292 174.873 174.600 -0.032 0.000 1.133 225 S CA -0.173 57.883 58.200 -0.240 0.000 0.876 225 S CB 1.091 64.099 63.200 -0.321 0.000 1.105 225 S HN 0.373 nan 8.310 nan 0.000 0.470 226 S N 2.456 118.163 115.700 0.011 0.000 2.556 226 S HA 0.162 4.632 4.470 -0.000 0.000 0.216 226 S C 0.421 175.090 174.600 0.115 0.000 0.970 226 S CA -0.157 58.125 58.200 0.136 0.000 0.912 226 S CB -0.445 62.790 63.200 0.058 0.000 0.790 226 S HN 0.632 nan 8.310 nan 0.000 0.504 227 N N 3.559 122.263 118.700 0.007 0.000 2.405 227 N HA 0.264 5.004 4.740 -0.000 0.000 0.260 227 N C -2.028 173.149 175.510 -0.555 0.000 1.152 227 N CA -2.125 50.851 53.050 -0.124 0.000 0.948 227 N CB 1.274 39.798 38.487 0.062 0.000 1.111 227 N HN 0.016 nan 8.380 nan 0.000 0.485 228 P HA -0.093 nan 4.420 nan 0.000 0.225 228 P C 0.517 177.008 177.300 -1.347 0.000 1.148 228 P CA 1.052 63.083 63.100 -1.783 0.000 0.779 228 P CB 0.309 31.493 31.700 -0.860 0.000 0.780 229 E N -1.491 118.185 120.200 -0.872 0.000 2.209 229 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 229 E C 1.273 177.154 176.600 -1.198 0.000 0.993 229 E CA 1.041 56.781 56.400 -1.100 0.000 0.819 229 E CB -0.461 28.706 29.700 -0.888 0.000 0.745 229 E HN 0.420 nan 8.360 nan 0.000 0.477 230 Y N -0.571 119.386 120.300 -0.572 0.000 2.517 230 Y HA 0.069 4.619 4.550 -0.000 0.000 0.281 230 Y C 0.566 176.429 175.900 -0.062 0.000 1.125 230 Y CA -0.085 57.912 58.100 -0.171 0.000 1.283 230 Y CB 0.215 38.689 38.460 0.024 0.000 1.042 230 Y HN -0.106 nan 8.280 nan 0.000 0.547 231 F N 2.267 122.057 119.950 -0.266 0.000 2.578 231 F HA -0.078 4.449 4.527 -0.000 0.000 0.376 231 F C 0.610 176.246 175.800 -0.272 0.000 1.085 231 F CA -0.157 57.717 58.000 -0.211 0.000 1.260 231 F CB 0.323 39.169 39.000 -0.257 0.000 1.095 231 F HN 0.274 nan 8.300 nan 0.000 0.573 232 D N 1.894 122.320 120.400 0.043 0.000 2.837 232 D HA -0.176 4.464 4.640 -0.000 0.000 0.230 232 D C 1.215 177.195 176.300 -0.532 0.000 1.152 232 D CA 0.844 54.716 54.000 -0.214 0.000 0.736 232 D CB -1.455 39.208 40.800 -0.229 0.000 1.084 232 D HN 0.873 nan 8.370 nan 0.000 0.429 233 G N -0.475 108.211 108.800 -0.190 0.000 2.712 233 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 233 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 233 G C 0.476 175.401 174.900 0.041 0.000 1.142 233 G CA -0.097 44.960 45.100 -0.072 0.000 0.789 233 G HN 0.334 nan 8.290 nan 0.000 0.535 234 Y N -2.224 118.221 120.300 0.242 0.000 3.108 234 Y HA -0.169 4.380 4.550 -0.000 0.000 0.208 234 Y C 0.541 176.592 175.900 0.251 0.000 1.245 234 Y CA -0.562 57.671 58.100 0.221 0.000 1.171 234 Y CB -2.508 36.094 38.460 0.236 0.000 1.331 234 Y HN 0.474 nan 8.280 nan 0.000 0.534 235 W N 1.701 123.135 121.300 0.223 0.000 2.565 235 W HA 0.428 5.088 4.660 -0.000 0.000 0.325 235 W C 1.122 177.693 176.519 0.087 0.000 1.408 235 W CA 1.527 58.969 57.345 0.161 0.000 1.350 235 W CB 0.310 29.897 29.460 0.212 0.000 1.426 235 W HN 0.657 nan 8.180 nan 0.000 0.538 236 G N 4.157 112.876 108.800 -0.136 0.000 2.168 236 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.197 236 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.197 236 G C 0.437 175.306 174.900 -0.052 0.000 0.997 236 G CA 0.075 45.068 45.100 -0.178 0.000 0.658 236 G HN 0.655 nan 8.290 nan 0.000 0.513 237 Y N 2.236 122.468 120.300 -0.112 0.000 2.274 237 Y HA 0.209 4.759 4.550 -0.000 0.000 0.290 237 Y C 1.615 177.557 175.900 0.070 0.000 1.145 237 Y CA 2.266 60.329 58.100 -0.063 0.000 1.203 237 Y CB 0.223 38.710 38.460 0.045 0.000 0.984 237 Y HN 0.731 nan 8.280 nan 0.000 0.533 238 S N -0.655 115.140 115.700 0.159 0.000 2.564 238 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 238 S C -1.077 173.471 174.600 -0.085 0.000 1.124 238 S CA -0.225 57.997 58.200 0.037 0.000 0.869 238 S CB 2.000 65.219 63.200 0.032 0.000 1.105 238 S HN 0.425 nan 8.310 nan 0.000 0.472 239 V N -2.024 117.829 119.914 -0.102 0.000 3.087 239 V HA 1.071 5.191 4.120 -0.000 0.000 0.306 239 V C -0.314 175.715 176.094 -0.108 0.000 1.187 239 V CA -0.402 61.810 62.300 -0.146 0.000 0.999 239 V CB 0.838 32.552 31.823 -0.181 0.000 1.049 239 V HN 1.961 nan 8.190 nan 0.000 0.431 240 A N 1.752 124.516 122.820 -0.094 0.000 2.581 240 A HA 1.036 5.356 4.320 -0.000 0.000 0.290 240 A C -0.772 176.814 177.584 0.003 0.000 1.119 240 A CA -0.136 51.872 52.037 -0.047 0.000 0.670 240 A CB 1.697 20.679 19.000 -0.030 0.000 1.280 240 A HN 2.555 nan 8.150 nan 0.000 0.425 241 V N -2.664 117.278 119.914 0.047 0.000 3.130 241 V HA 1.072 5.192 4.120 -0.000 0.000 0.310 241 V C 0.028 176.210 176.094 0.147 0.000 1.158 241 V CA 0.193 62.580 62.300 0.145 0.000 1.029 241 V CB 1.266 33.171 31.823 0.136 0.000 1.057 241 V HN 2.567 nan 8.190 nan 0.000 0.436 242 G N 1.181 110.129 108.800 0.247 0.000 2.341 242 G HA2 0.527 4.487 3.960 -0.000 0.000 0.299 242 G HA3 0.527 4.487 3.960 -0.000 0.000 0.299 242 G C -1.889 173.184 174.900 0.287 0.000 1.274 242 G CA -0.156 45.065 45.100 0.203 0.000 0.853 242 G HN 1.168 nan 8.290 nan 0.000 0.493 243 E N -0.297 120.033 120.200 0.217 0.000 2.141 243 E HA 0.707 5.057 4.350 -0.000 0.000 0.259 243 E C -1.022 175.418 176.600 -0.267 0.000 0.883 243 E CA -0.722 55.673 56.400 -0.008 0.000 0.744 243 E CB 0.679 30.305 29.700 -0.123 0.000 1.150 243 E HN 0.273 nan 8.360 nan 0.000 0.420 244 F N 1.877 121.900 119.950 0.121 0.000 2.856 244 F HA 0.181 4.708 4.527 0.000 0.000 0.338 244 F C 0.765 176.641 175.800 0.126 0.000 1.100 244 F CA -0.255 57.825 58.000 0.133 0.000 1.150 244 F CB 0.972 40.068 39.000 0.160 0.000 1.101 244 F HN 0.425 nan 8.300 nan 0.000 0.548 245 D N -1.145 119.382 120.400 0.212 0.000 2.501 245 D HA 0.249 4.889 4.640 -0.000 0.000 0.224 245 D C 1.699 178.048 176.300 0.082 0.000 1.202 245 D CA 0.501 54.584 54.000 0.139 0.000 0.829 245 D CB 0.167 41.022 40.800 0.092 0.000 1.023 245 D HN 0.224 nan 8.370 nan 0.000 0.499 246 G N 0.817 109.652 108.800 0.059 0.000 2.212 246 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.266 246 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.266 246 G C -0.108 174.800 174.900 0.015 0.000 0.978 246 G CA 0.366 45.484 45.100 0.029 0.000 0.632 246 G HN 0.611 nan 8.290 nan 0.000 0.537 247 D N 0.587 120.999 120.400 0.020 0.000 2.412 247 D HA 0.485 5.125 4.640 -0.000 0.000 0.224 247 D C 1.702 178.006 176.300 0.006 0.000 1.093 247 D CA -0.722 53.285 54.000 0.013 0.000 0.850 247 D CB 0.390 41.201 40.800 0.018 0.000 1.046 247 D HN 0.157 nan 8.370 nan 0.000 0.507 248 L N 3.071 124.292 121.223 -0.003 0.000 2.465 248 L HA -0.001 4.339 4.340 -0.000 0.000 0.224 248 L C 1.764 178.635 176.870 0.002 0.000 1.145 248 L CA 0.220 55.056 54.840 -0.008 0.000 0.834 248 L CB -0.281 41.768 42.059 -0.016 0.000 0.944 248 L HN 0.350 nan 8.230 nan 0.000 0.451 249 N N -0.111 118.593 118.700 0.005 0.000 2.409 249 N HA -0.036 4.704 4.740 -0.000 0.000 0.179 249 N C 0.832 176.344 175.510 0.004 0.000 1.032 249 N CA 0.937 53.992 53.050 0.008 0.000 0.898 249 N CB 0.093 38.586 38.487 0.010 0.000 0.971 249 N HN 0.400 nan 8.380 nan 0.000 0.441 250 T N -1.284 113.272 114.554 0.003 0.000 2.867 250 T HA 0.433 4.783 4.350 -0.000 0.000 0.282 250 T C 0.001 174.693 174.700 -0.013 0.000 1.000 250 T CA -0.648 61.443 62.100 -0.016 0.000 1.042 250 T CB 2.091 70.953 68.868 -0.011 0.000 0.973 250 T HN -0.227 nan 8.240 nan 0.000 0.465 251 T N 3.181 117.709 114.554 -0.044 0.000 2.795 251 T HA 0.455 4.805 4.350 -0.000 0.000 0.282 251 T C -0.226 174.411 174.700 -0.104 0.000 0.980 251 T CA -0.569 61.529 62.100 -0.004 0.000 1.012 251 T CB 1.099 70.003 68.868 0.061 0.000 0.936 251 T HN 0.649 nan 8.240 nan 0.000 0.457 252 E N 1.596 121.815 120.200 0.032 0.000 2.242 252 E HA 0.471 4.821 4.350 -0.000 0.000 0.275 252 E C -0.996 175.716 176.600 0.187 0.000 1.002 252 E CA -0.519 55.889 56.400 0.013 0.000 0.841 252 E CB 0.675 30.504 29.700 0.216 0.000 1.109 252 E HN 0.429 nan 8.360 nan 0.000 0.394 253 Y N 0.242 120.564 120.300 0.036 0.000 2.387 253 Y HA 0.499 5.049 4.550 -0.000 0.000 0.336 253 Y C -0.201 175.669 175.900 -0.051 0.000 1.067 253 Y CA -1.383 56.714 58.100 -0.005 0.000 1.114 253 Y CB 1.129 39.580 38.460 -0.015 0.000 1.208 253 Y HN 0.143 nan 8.280 nan 0.000 0.458 254 V N 3.917 123.874 119.914 0.072 0.000 2.448 254 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 254 V C -0.656 175.345 176.094 -0.155 0.000 1.025 254 V CA -0.856 61.396 62.300 -0.080 0.000 0.859 254 V CB 1.732 33.499 31.823 -0.094 0.000 0.988 254 V HN 0.503 nan 8.190 nan 0.000 0.431 255 V N 3.499 123.268 119.914 -0.243 0.000 2.525 255 V HA 0.693 4.813 4.120 -0.000 0.000 0.299 255 V C 0.569 176.446 176.094 -0.360 0.000 1.034 255 V CA -0.493 61.556 62.300 -0.418 0.000 0.863 255 V CB 1.911 33.224 31.823 -0.851 0.000 0.999 255 V HN 0.937 nan 8.190 nan 0.000 0.423 256 G N 2.897 111.537 108.800 -0.266 0.000 2.372 256 G HA2 0.615 4.575 3.960 -0.000 0.000 0.283 256 G HA3 0.615 4.575 3.960 -0.000 0.000 0.283 256 G C -0.145 174.689 174.900 -0.109 0.000 1.177 256 G CA -0.024 44.977 45.100 -0.166 0.000 0.842 256 G HN 1.223 nan 8.290 nan 0.000 0.503 257 A N 4.385 127.186 122.820 -0.031 0.000 2.943 257 A HA 0.657 4.977 4.320 -0.000 0.000 0.327 257 A C -1.687 175.922 177.584 0.041 0.000 1.141 257 A CA -1.114 50.989 52.037 0.111 0.000 0.773 257 A CB 1.668 20.847 19.000 0.299 0.000 1.143 257 A HN 0.447 nan 8.150 nan 0.000 0.463 258 P HA -0.031 nan 4.420 nan 0.000 0.236 258 P C 0.898 177.938 177.300 -0.434 0.000 1.177 258 P CA 1.289 64.145 63.100 -0.407 0.000 0.773 258 P CB 0.117 31.222 31.700 -0.993 0.000 0.878 259 T N -6.705 107.690 114.554 -0.266 0.000 3.132 259 T HA 0.124 4.474 4.350 -0.000 0.000 0.274 259 T C 0.041 174.676 174.700 -0.108 0.000 1.011 259 T CA -0.741 61.234 62.100 -0.208 0.000 0.899 259 T CB -0.897 67.796 68.868 -0.291 0.000 1.089 259 T HN -0.052 nan 8.240 nan 0.000 0.543 260 W N 2.598 123.787 121.300 -0.185 0.000 2.293 260 W HA 0.332 4.992 4.660 0.000 0.000 0.342 260 W C 0.722 177.122 176.519 -0.198 0.000 1.274 260 W CA 1.340 58.560 57.345 -0.208 0.000 1.290 260 W CB 0.129 29.489 29.460 -0.166 0.000 1.176 260 W HN 0.334 nan 8.180 nan 0.000 0.570 261 S N 6.440 121.503 115.700 -1.061 0.000 3.667 261 S HA -0.230 4.240 4.470 -0.000 0.000 0.405 261 S C 0.010 174.516 174.600 -0.157 0.000 0.913 261 S CA 0.675 58.340 58.200 -0.891 0.000 1.288 261 S CB -1.642 60.894 63.200 -1.107 0.000 0.905 261 S HN 0.995 nan 8.310 nan 0.000 0.550 262 W N -0.316 120.794 121.300 -0.317 0.000 5.563 262 W HA -0.337 4.323 4.660 -0.000 0.000 0.396 262 W C 1.233 177.680 176.519 -0.120 0.000 1.519 262 W CA 1.423 58.658 57.345 -0.184 0.000 0.953 262 W CB -3.008 26.349 29.460 -0.172 0.000 2.691 262 W HN 1.749 nan 8.180 nan 0.000 1.444 263 T N -4.734 109.820 114.554 0.000 0.000 5.334 263 T HA -0.376 3.974 4.350 -0.000 0.000 0.288 263 T C 0.794 175.535 174.700 0.067 0.000 1.733 263 T CA 1.350 63.466 62.100 0.028 0.000 2.925 263 T CB -1.662 67.252 68.868 0.076 0.000 1.649 263 T HN 0.330 nan 8.240 nan 0.000 1.007 264 L N 1.670 122.939 121.223 0.076 0.000 2.083 264 L HA 0.460 4.800 4.340 -0.000 0.000 0.209 264 L C 1.608 178.544 176.870 0.111 0.000 1.083 264 L CA 2.926 57.821 54.840 0.093 0.000 0.752 264 L CB -1.030 41.091 42.059 0.104 0.000 0.899 264 L HN 1.695 nan 8.230 nan 0.000 0.433 265 G N -1.680 107.222 108.800 0.169 0.000 2.690 265 G HA2 0.388 4.348 3.960 -0.000 0.000 0.686 265 G HA3 0.388 4.348 3.960 -0.000 0.000 0.686 265 G C -0.676 174.393 174.900 0.282 0.000 1.277 265 G CA -0.312 44.916 45.100 0.212 0.000 0.799 265 G HN 1.143 nan 8.290 nan 0.000 0.613 266 A N -0.520 122.458 122.820 0.263 0.000 2.601 266 A HA 0.970 5.290 4.320 -0.000 0.000 0.291 266 A C -0.857 176.766 177.584 0.065 0.000 1.075 266 A CA 0.104 52.177 52.037 0.060 0.000 0.671 266 A CB 1.819 20.477 19.000 -0.570 0.000 1.277 266 A HN 2.171 nan 8.150 nan 0.000 0.417 267 V N 0.901 120.816 119.914 0.000 0.000 2.709 267 V HA 0.570 4.690 4.120 -0.000 0.000 0.308 267 V C -0.487 175.506 176.094 -0.169 0.000 1.062 267 V CA -0.442 61.783 62.300 -0.126 0.000 0.901 267 V CB 1.833 33.544 31.823 -0.188 0.000 1.003 267 V HN 0.934 nan 8.190 nan 0.000 0.425 268 E N 3.706 123.821 120.200 -0.141 0.000 2.256 268 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 268 E C -1.329 175.227 176.600 -0.075 0.000 0.892 268 E CA -0.739 55.625 56.400 -0.061 0.000 0.775 268 E CB 2.990 32.771 29.700 0.135 0.000 1.207 268 E HN 0.514 nan 8.360 nan 0.000 0.420 269 I N 3.671 124.209 120.570 -0.054 0.000 2.378 269 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 269 I C -0.665 175.467 176.117 0.026 0.000 0.992 269 I CA -0.573 60.684 61.300 -0.071 0.000 1.154 269 I CB 0.761 38.667 38.000 -0.156 0.000 1.315 269 I HN 0.248 nan 8.210 nan 0.000 0.448 270 L N 4.482 125.739 121.223 0.057 0.000 2.350 270 L HA 0.514 4.854 4.340 -0.000 0.000 0.260 270 L C -0.583 176.251 176.870 -0.061 0.000 1.015 270 L CA -1.067 53.818 54.840 0.075 0.000 0.821 270 L CB 1.780 43.975 42.059 0.228 0.000 1.370 270 L HN 0.539 nan 8.230 nan 0.000 0.416 271 D N -0.724 119.630 120.400 -0.077 0.000 2.414 271 D HA 0.070 4.710 4.640 -0.000 0.000 0.251 271 D C 0.967 176.978 176.300 -0.482 0.000 1.252 271 D CA -0.171 53.717 54.000 -0.187 0.000 0.999 271 D CB 0.654 41.438 40.800 -0.028 0.000 1.093 271 D HN 0.529 nan 8.370 nan 0.000 0.515 272 S N -1.776 113.551 115.700 -0.621 0.000 2.561 272 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 272 S C 1.001 175.031 174.600 -0.951 0.000 0.977 272 S CA 0.050 57.641 58.200 -1.016 0.000 0.926 272 S CB -0.786 61.943 63.200 -0.785 0.000 0.769 272 S HN 0.515 nan 8.310 nan 0.000 0.533 273 Y N 0.336 120.412 120.300 -0.373 0.000 2.493 273 Y HA 0.322 4.872 4.550 -0.000 0.000 0.275 273 Y C -0.180 175.710 175.900 -0.015 0.000 1.183 273 Y CA -0.902 57.087 58.100 -0.184 0.000 1.258 273 Y CB -0.721 37.746 38.460 0.012 0.000 1.108 273 Y HN 0.184 nan 8.280 nan 0.000 0.521 274 Y N -1.635 118.766 120.300 0.169 0.000 4.490 274 Y HA -0.286 4.264 4.550 -0.000 0.000 0.233 274 Y C 0.115 176.182 175.900 0.277 0.000 1.101 274 Y CA -0.404 57.826 58.100 0.217 0.000 2.010 274 Y CB -2.440 36.068 38.460 0.080 0.000 1.622 274 Y HN 0.167 nan 8.280 nan 0.000 0.675 275 Q N 1.082 121.069 119.800 0.312 0.000 2.286 275 Q HA 0.295 4.635 4.340 -0.000 0.000 0.257 275 Q C 0.645 176.743 176.000 0.164 0.000 0.941 275 Q CA -0.456 55.485 55.803 0.229 0.000 0.912 275 Q CB 1.123 29.952 28.738 0.152 0.000 1.192 275 Q HN 0.462 nan 8.270 nan 0.000 0.410 276 R N 3.121 123.710 120.500 0.148 0.000 2.347 276 R HA 0.142 4.482 4.340 -0.000 0.000 0.304 276 R C 0.385 176.696 176.300 0.018 0.000 1.072 276 R CA 0.071 56.238 56.100 0.112 0.000 0.980 276 R CB 0.206 30.583 30.300 0.127 0.000 0.986 276 R HN 0.662 nan 8.270 nan 0.000 0.448 277 L N 3.165 124.363 121.223 -0.042 0.000 2.316 277 L HA 0.225 4.565 4.340 -0.000 0.000 0.207 277 L C 0.471 177.108 176.870 -0.387 0.000 1.070 277 L CA 0.166 54.877 54.840 -0.214 0.000 0.820 277 L CB 0.021 41.937 42.059 -0.239 0.000 0.992 277 L HN 0.618 nan 8.230 nan 0.000 0.466 278 H N -0.450 118.594 119.070 -0.045 0.000 2.996 278 H HA 0.478 5.034 4.556 -0.000 0.000 0.368 278 H C -1.199 174.059 175.328 -0.117 0.000 1.185 278 H CA -0.653 55.343 56.048 -0.087 0.000 1.160 278 H CB 2.617 32.291 29.762 -0.147 0.000 1.820 278 H HN -0.090 nan 8.280 nan 0.000 0.547 279 R N 2.372 122.867 120.500 -0.008 0.000 2.532 279 R HA 0.446 4.786 4.340 -0.000 0.000 0.297 279 R C -1.462 174.733 176.300 -0.175 0.000 0.984 279 R CA -0.747 55.272 56.100 -0.135 0.000 0.884 279 R CB 1.125 31.305 30.300 -0.201 0.000 1.182 279 R HN 0.420 nan 8.270 nan 0.000 0.442 280 L N 4.572 125.660 121.223 -0.225 0.000 2.296 280 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 280 L C 0.181 176.943 176.870 -0.180 0.000 1.023 280 L CA -0.661 54.047 54.840 -0.220 0.000 0.812 280 L CB 1.656 43.511 42.059 -0.341 0.000 1.223 280 L HN 0.467 nan 8.230 nan 0.000 0.421 281 R N 1.195 121.531 120.500 -0.273 0.000 2.486 281 R HA 0.559 4.899 4.340 -0.000 0.000 0.286 281 R C 0.379 176.161 176.300 -0.864 0.000 0.999 281 R CA -0.625 55.271 56.100 -0.340 0.000 0.993 281 R CB 1.280 31.504 30.300 -0.127 0.000 1.084 281 R HN 0.792 nan 8.270 nan 0.000 0.487 282 G N 0.148 108.404 108.800 -0.907 0.000 2.634 282 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.255 282 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.255 282 G C 0.183 174.767 174.900 -0.526 0.000 1.205 282 G CA -0.272 44.094 45.100 -1.224 0.000 0.884 282 G HN 0.802 nan 8.290 nan 0.000 0.549 283 E N -1.206 118.813 120.200 -0.301 0.000 2.251 283 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 283 E C 0.771 177.441 176.600 0.117 0.000 0.964 283 E CA 0.225 56.617 56.400 -0.013 0.000 0.868 283 E CB 0.173 29.970 29.700 0.160 0.000 0.828 283 E HN 0.487 nan 8.360 nan 0.000 0.481 284 Q N 0.749 120.654 119.800 0.175 0.000 2.271 284 Q HA 0.265 4.605 4.340 -0.000 0.000 0.268 284 Q C -1.183 174.907 176.000 0.150 0.000 1.021 284 Q CA -0.526 55.385 55.803 0.179 0.000 0.802 284 Q CB 1.527 30.410 28.738 0.242 0.000 1.282 284 Q HN 0.086 nan 8.270 nan 0.000 0.431 285 M N 2.572 122.234 119.600 0.103 0.000 2.251 285 M HA 0.054 4.534 4.480 -0.000 0.000 0.343 285 M C 0.968 177.348 176.300 0.132 0.000 1.245 285 M CA 1.678 57.040 55.300 0.104 0.000 1.061 285 M CB 0.423 33.069 32.600 0.077 0.000 1.723 285 M HN 1.020 nan 8.290 nan 0.000 0.449 286 A N 0.950 123.866 122.820 0.160 0.000 3.396 286 A HA -0.212 4.108 4.320 -0.000 0.000 0.267 286 A C 1.529 179.284 177.584 0.284 0.000 1.139 286 A CA 1.386 53.554 52.037 0.218 0.000 1.115 286 A CB -2.534 16.568 19.000 0.170 0.000 1.133 286 A HN 1.030 nan 8.150 nan 0.000 0.920 287 S N -2.455 113.413 115.700 0.281 0.000 2.515 287 S HA 0.116 4.586 4.470 -0.000 0.000 0.231 287 S C 0.750 175.613 174.600 0.439 0.000 0.987 287 S CA 1.274 59.686 58.200 0.353 0.000 0.936 287 S CB -0.449 63.019 63.200 0.446 0.000 0.766 287 S HN 1.695 nan 8.310 nan 0.000 0.528 288 Y N -0.400 120.032 120.300 0.220 0.000 3.790 288 Y HA -0.220 4.330 4.550 -0.000 0.000 0.226 288 Y C 0.048 176.084 175.900 0.227 0.000 1.257 288 Y CA -0.033 58.178 58.100 0.184 0.000 1.765 288 Y CB -2.509 36.033 38.460 0.138 0.000 1.552 288 Y HN 0.554 nan 8.280 nan 0.000 0.650 289 F N 1.255 121.274 119.950 0.115 0.000 2.571 289 F HA 0.338 4.865 4.527 -0.000 0.000 0.390 289 F C 1.312 177.111 175.800 -0.003 0.000 1.043 289 F CA 1.866 59.909 58.000 0.072 0.000 1.164 289 F CB 0.316 39.316 39.000 0.001 0.000 1.049 289 F HN 0.393 nan 8.300 nan 0.000 0.552 290 G N 4.249 112.866 108.800 -0.305 0.000 2.179 290 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 290 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 290 G C 1.307 176.179 174.900 -0.047 0.000 0.990 290 G CA 0.219 45.185 45.100 -0.222 0.000 0.646 290 G HN 0.835 nan 8.290 nan 0.000 0.517 291 H N 1.434 120.486 119.070 -0.030 0.000 2.390 291 H HA 0.020 4.576 4.556 -0.000 0.000 0.298 291 H C 1.191 176.592 175.328 0.122 0.000 1.106 291 H CA 2.435 58.552 56.048 0.114 0.000 1.297 291 H CB 0.111 30.021 29.762 0.247 0.000 1.375 291 H HN 0.867 nan 8.280 nan 0.000 0.509 292 S N 0.018 115.802 115.700 0.140 0.000 2.540 292 S HA 0.550 5.020 4.470 -0.000 0.000 0.275 292 S C -0.653 173.922 174.600 -0.042 0.000 1.123 292 S CA -0.337 57.886 58.200 0.039 0.000 0.907 292 S CB 2.440 65.696 63.200 0.092 0.000 1.081 292 S HN 0.268 nan 8.310 nan 0.000 0.476 293 V N -1.228 118.649 119.914 -0.061 0.000 2.962 293 V HA 1.060 5.180 4.120 -0.000 0.000 0.313 293 V C -0.344 175.721 176.094 -0.048 0.000 1.099 293 V CA -0.726 61.529 62.300 -0.075 0.000 0.971 293 V CB 1.029 32.790 31.823 -0.103 0.000 1.028 293 V HN 1.759 nan 8.190 nan 0.000 0.430 294 A N 2.531 125.336 122.820 -0.025 0.000 2.486 294 A HA 0.883 5.203 4.320 -0.000 0.000 0.300 294 A C -1.265 176.330 177.584 0.019 0.000 1.048 294 A CA -0.640 51.390 52.037 -0.011 0.000 0.696 294 A CB 2.179 21.171 19.000 -0.013 0.000 1.278 294 A HN 1.479 nan 8.150 nan 0.000 0.405 295 V N 1.534 121.445 119.914 -0.004 0.000 2.407 295 V HA 0.839 4.959 4.120 -0.000 0.000 0.291 295 V C -0.085 175.933 176.094 -0.127 0.000 1.018 295 V CA 0.004 62.290 62.300 -0.023 0.000 0.842 295 V CB 1.452 33.246 31.823 -0.048 0.000 0.996 295 V HN 1.151 nan 8.190 nan 0.000 0.426 296 T N 2.550 117.072 114.554 -0.054 0.000 2.957 296 T HA 0.258 4.608 4.350 -0.000 0.000 0.336 296 T C -1.826 172.943 174.700 0.115 0.000 1.462 296 T CA -0.603 61.500 62.100 0.005 0.000 1.073 296 T CB 1.674 70.560 68.868 0.030 0.000 1.319 296 T HN 0.762 nan 8.240 nan 0.000 0.485 297 D N 2.608 123.123 120.400 0.193 0.000 2.336 297 D HA 0.305 4.945 4.640 -0.000 0.000 0.249 297 D C 1.447 177.822 176.300 0.124 0.000 1.213 297 D CA -0.092 53.996 54.000 0.146 0.000 0.870 297 D CB 0.878 41.741 40.800 0.105 0.000 1.076 297 D HN 0.399 nan 8.370 nan 0.000 0.483 298 V N 1.777 121.764 119.914 0.122 0.000 3.644 298 V HA 0.155 4.275 4.120 -0.000 0.000 0.267 298 V C 0.985 177.185 176.094 0.178 0.000 1.277 298 V CA 0.406 62.785 62.300 0.131 0.000 1.096 298 V CB -0.433 31.445 31.823 0.091 0.000 0.828 298 V HN 0.596 nan 8.190 nan 0.000 0.446 299 N N 0.867 119.672 118.700 0.175 0.000 2.275 299 N HA 0.228 4.968 4.740 -0.000 0.000 0.236 299 N C 1.291 177.015 175.510 0.356 0.000 1.154 299 N CA 0.336 53.517 53.050 0.218 0.000 0.866 299 N CB 0.405 38.944 38.487 0.086 0.000 1.093 299 N HN 0.751 nan 8.380 nan 0.000 0.515 300 G N 1.920 110.889 108.800 0.282 0.000 2.203 300 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 300 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 300 G C 0.097 175.026 174.900 0.050 0.000 1.012 300 G CA 0.742 45.898 45.100 0.094 0.000 0.749 300 G HN 0.659 nan 8.290 nan 0.000 0.512 301 D N -1.350 119.086 120.400 0.061 0.000 2.363 301 D HA 0.398 5.038 4.640 -0.000 0.000 0.214 301 D C 1.770 178.063 176.300 -0.012 0.000 1.093 301 D CA 0.377 54.392 54.000 0.025 0.000 0.837 301 D CB -0.382 40.439 40.800 0.035 0.000 0.948 301 D HN 1.409 nan 8.370 nan 0.000 0.507 302 G N 0.470 109.254 108.800 -0.028 0.000 2.205 302 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.261 302 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.261 302 G C 0.194 175.018 174.900 -0.127 0.000 0.980 302 G CA -0.131 44.924 45.100 -0.075 0.000 0.632 302 G HN 0.453 nan 8.290 nan 0.000 0.533 303 R N 0.423 120.870 120.500 -0.087 0.000 2.294 303 R HA 0.449 4.789 4.340 -0.000 0.000 0.319 303 R C -0.112 176.137 176.300 -0.086 0.000 0.984 303 R CA -0.777 55.249 56.100 -0.125 0.000 0.861 303 R CB 0.757 31.026 30.300 -0.051 0.000 1.104 303 R HN 0.532 nan 8.270 nan 0.000 0.451 304 H N 1.734 120.665 119.070 -0.231 0.000 3.034 304 H HA -0.035 4.521 4.556 -0.000 0.000 0.324 304 H C -0.216 175.017 175.328 -0.159 0.000 1.015 304 H CA 0.165 56.044 56.048 -0.283 0.000 1.429 304 H CB 0.636 30.026 29.762 -0.621 0.000 1.429 304 H HN 0.411 nan 8.280 nan 0.000 0.585 305 D N 2.354 122.853 120.400 0.164 0.000 2.326 305 D HA 0.236 4.876 4.640 -0.000 0.000 0.248 305 D C -0.518 175.969 176.300 0.312 0.000 1.001 305 D CA -0.710 53.435 54.000 0.242 0.000 0.961 305 D CB 2.389 43.290 40.800 0.168 0.000 1.183 305 D HN 0.161 nan 8.370 nan 0.000 0.502 306 L N 0.852 122.281 121.223 0.343 0.000 2.341 306 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 306 L C -1.649 175.374 176.870 0.255 0.000 1.005 306 L CA -0.450 54.555 54.840 0.275 0.000 0.818 306 L CB 1.206 43.355 42.059 0.150 0.000 1.259 306 L HN 0.244 nan 8.230 nan 0.000 0.418 307 L N 5.578 126.891 121.223 0.149 0.000 2.329 307 L HA 0.739 5.079 4.340 -0.000 0.000 0.279 307 L C -0.819 176.089 176.870 0.063 0.000 1.014 307 L CA -0.631 54.278 54.840 0.115 0.000 0.814 307 L CB 2.052 44.132 42.059 0.034 0.000 1.257 307 L HN 0.367 nan 8.230 nan 0.000 0.424 308 V N 1.363 121.330 119.914 0.088 0.000 2.604 308 V HA 0.708 4.828 4.120 -0.000 0.000 0.305 308 V C 0.307 176.392 176.094 -0.015 0.000 1.043 308 V CA -0.660 61.588 62.300 -0.087 0.000 0.888 308 V CB 1.807 33.407 31.823 -0.372 0.000 0.995 308 V HN 0.821 nan 8.190 nan 0.000 0.429 309 G N 2.385 111.151 108.800 -0.058 0.000 2.343 309 G HA2 0.628 4.588 3.960 -0.000 0.000 0.319 309 G HA3 0.628 4.588 3.960 -0.000 0.000 0.319 309 G C -0.290 174.674 174.900 0.106 0.000 1.126 309 G CA -0.240 44.882 45.100 0.037 0.000 0.889 309 G HN 1.149 nan 8.290 nan 0.000 0.457 310 A N 4.686 127.662 122.820 0.259 0.000 2.802 310 A HA 0.648 4.968 4.320 -0.000 0.000 0.344 310 A C -1.252 176.527 177.584 0.323 0.000 1.215 310 A CA -1.298 50.959 52.037 0.366 0.000 0.821 310 A CB 1.314 20.688 19.000 0.624 0.000 1.099 310 A HN 0.458 nan 8.150 nan 0.000 0.479 311 P HA -0.117 nan 4.420 nan 0.000 0.223 311 P C 0.685 178.111 177.300 0.210 0.000 1.144 311 P CA 0.979 64.164 63.100 0.141 0.000 0.783 311 P CB 0.237 31.890 31.700 -0.079 0.000 0.771 312 L N -2.330 119.043 121.223 0.250 0.000 2.818 312 L HA 0.237 4.577 4.340 -0.000 0.000 0.243 312 L C 0.839 177.859 176.870 0.251 0.000 1.185 312 L CA -0.920 54.060 54.840 0.233 0.000 0.988 312 L CB -0.590 41.591 42.059 0.202 0.000 1.292 312 L HN -0.107 nan 8.230 nan 0.000 0.519 313 Y N 2.234 122.659 120.300 0.207 0.000 2.712 313 Y HA 0.047 4.597 4.550 -0.000 0.000 0.333 313 Y C 0.341 176.320 175.900 0.133 0.000 1.225 313 Y CA 0.466 58.681 58.100 0.192 0.000 1.499 313 Y CB 0.430 39.020 38.460 0.217 0.000 1.288 313 Y HN 0.047 nan 8.280 nan 0.000 0.575 314 M N 6.855 126.038 119.600 -0.695 0.000 2.066 314 M HA 0.200 4.680 4.480 -0.000 0.000 0.340 314 M C -0.481 175.423 176.300 -0.660 0.000 1.053 314 M CA -0.366 54.661 55.300 -0.454 0.000 0.983 314 M CB 1.318 33.762 32.600 -0.261 0.000 1.520 314 M HN 0.686 nan 8.290 nan 0.000 0.428 315 E N 2.508 122.577 120.200 -0.219 0.000 2.343 315 E HA 0.250 4.600 4.350 -0.000 0.000 0.269 315 E C -0.369 176.214 176.600 -0.028 0.000 1.047 315 E CA -0.393 56.017 56.400 0.017 0.000 0.874 315 E CB 1.106 30.881 29.700 0.125 0.000 1.033 315 E HN 0.682 nan 8.360 nan 0.000 0.409 316 S N 4.190 119.903 115.700 0.021 0.000 2.548 316 S HA 0.376 4.846 4.470 -0.000 0.000 0.277 316 S C -0.036 174.566 174.600 0.005 0.000 1.315 316 S CA -0.554 57.648 58.200 0.004 0.000 1.050 316 S CB 1.249 64.464 63.200 0.025 0.000 0.918 316 S HN 0.556 nan 8.310 nan 0.000 0.497 317 R N 0.863 121.359 120.500 -0.008 0.000 2.987 317 R HA 0.726 5.066 4.340 -0.000 0.000 0.248 317 R C -0.374 175.922 176.300 -0.007 0.000 1.264 317 R CA -0.933 55.162 56.100 -0.008 0.000 1.026 317 R CB 1.339 31.628 30.300 -0.018 0.000 1.286 317 R HN 0.859 nan 8.270 nan 0.000 0.483 318 A N 1.184 124.000 122.820 -0.007 0.000 2.567 318 A HA 0.097 4.417 4.320 -0.000 0.000 0.240 318 A C -0.070 177.510 177.584 -0.006 0.000 1.053 318 A CA 1.103 53.137 52.037 -0.005 0.000 0.755 318 A CB -0.267 18.729 19.000 -0.006 0.000 0.978 318 A HN 0.827 nan 8.150 nan 0.000 0.507 319 D N 0.455 120.853 120.400 -0.004 0.000 2.914 319 D HA -0.180 4.460 4.640 -0.000 0.000 0.226 319 D C 0.293 176.591 176.300 -0.004 0.000 1.112 319 D CA 1.245 55.243 54.000 -0.003 0.000 0.778 319 D CB -1.460 39.338 40.800 -0.003 0.000 1.095 319 D HN 0.888 nan 8.370 nan 0.000 0.436 320 R N -1.939 118.559 120.500 -0.004 0.000 3.641 320 R HA -0.221 4.119 4.340 -0.000 0.000 0.286 320 R C -0.195 176.101 176.300 -0.008 0.000 1.153 320 R CA 1.206 57.303 56.100 -0.004 0.000 0.775 320 R CB -0.913 29.386 30.300 -0.003 0.000 1.215 320 R HN 0.228 nan 8.270 nan 0.000 0.474 321 K N 0.754 121.147 120.400 -0.011 0.000 2.123 321 K HA 0.561 4.881 4.320 -0.000 0.000 0.248 321 K C 0.255 176.840 176.600 -0.026 0.000 0.969 321 K CA -0.624 55.653 56.287 -0.016 0.000 0.882 321 K CB 1.222 33.712 32.500 -0.016 0.000 1.080 321 K HN 0.023 nan 8.250 nan 0.000 0.441 322 L N 0.650 121.853 121.223 -0.035 0.000 2.381 322 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 322 L C -0.660 176.172 176.870 -0.064 0.000 0.997 322 L CA -1.033 53.773 54.840 -0.057 0.000 0.818 322 L CB 2.172 44.192 42.059 -0.065 0.000 1.310 322 L HN 0.650 nan 8.230 nan 0.000 0.416 323 A N 1.943 124.714 122.820 -0.082 0.000 2.375 323 A HA 0.364 4.684 4.320 -0.000 0.000 0.291 323 A C -0.585 176.941 177.584 -0.097 0.000 1.160 323 A CA -0.492 51.484 52.037 -0.101 0.000 0.747 323 A CB 1.042 19.987 19.000 -0.092 0.000 1.170 323 A HN 0.726 nan 8.150 nan 0.000 0.458 324 E N 2.179 122.318 120.200 -0.102 0.000 2.292 324 E HA 0.249 4.599 4.350 -0.000 0.000 0.265 324 E C 0.508 177.108 176.600 -0.000 0.000 1.093 324 E CA 0.442 56.832 56.400 -0.017 0.000 0.922 324 E CB 0.453 30.209 29.700 0.093 0.000 1.001 324 E HN 0.756 nan 8.360 nan 0.000 0.444 325 V N 1.223 121.189 119.914 0.085 0.000 3.408 325 V HA 0.438 4.558 4.120 -0.000 0.000 0.263 325 V C 0.609 176.838 176.094 0.226 0.000 1.503 325 V CA 0.338 62.707 62.300 0.116 0.000 1.046 325 V CB -0.015 31.841 31.823 0.056 0.000 0.851 325 V HN 0.813 nan 8.190 nan 0.000 0.435 326 G N 0.950 109.930 108.800 0.299 0.000 2.692 326 G HA2 0.059 4.019 3.960 -0.000 0.000 0.686 326 G HA3 0.059 4.019 3.960 -0.000 0.000 0.686 326 G C -0.690 174.448 174.900 0.396 0.000 1.243 326 G CA -0.108 45.217 45.100 0.375 0.000 0.782 326 G HN 1.001 nan 8.290 nan 0.000 0.625 327 R N -0.328 120.379 120.500 0.344 0.000 2.668 327 R HA 0.711 5.051 4.340 -0.000 0.000 0.272 327 R C -1.219 175.116 176.300 0.058 0.000 1.019 327 R CA -0.835 55.324 56.100 0.097 0.000 0.894 327 R CB 2.127 32.196 30.300 -0.385 0.000 1.228 327 R HN 0.861 nan 8.270 nan 0.000 0.460 328 V N 3.870 123.758 119.914 -0.043 0.000 2.555 328 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 328 V C -1.281 174.634 176.094 -0.297 0.000 1.038 328 V CA -0.634 61.609 62.300 -0.095 0.000 0.887 328 V CB 1.653 33.395 31.823 -0.135 0.000 0.991 328 V HN 0.635 nan 8.190 nan 0.000 0.434 329 Y N 4.261 124.522 120.300 -0.065 0.000 2.364 329 Y HA 0.689 5.239 4.550 -0.000 0.000 0.340 329 Y C -0.260 175.511 175.900 -0.215 0.000 0.975 329 Y CA -0.858 57.148 58.100 -0.157 0.000 1.089 329 Y CB 1.825 40.278 38.460 -0.012 0.000 1.192 329 Y HN 0.519 nan 8.280 nan 0.000 0.454 330 L N 4.508 125.595 121.223 -0.226 0.000 2.313 330 L HA 0.659 4.999 4.340 -0.000 0.000 0.283 330 L C -1.880 174.794 176.870 -0.327 0.000 1.013 330 L CA -0.659 54.090 54.840 -0.152 0.000 0.816 330 L CB 0.250 42.244 42.059 -0.109 0.000 1.236 330 L HN 0.399 nan 8.230 nan 0.000 0.419 331 F N 5.775 125.769 119.950 0.073 0.000 2.403 331 F HA 0.482 5.008 4.527 -0.000 0.000 0.355 331 F C -0.275 175.569 175.800 0.074 0.000 1.119 331 F CA -0.620 57.418 58.000 0.064 0.000 1.007 331 F CB 1.200 40.225 39.000 0.042 0.000 1.194 331 F HN 0.232 nan 8.300 nan 0.000 0.443 332 L N 3.330 124.666 121.223 0.188 0.000 2.331 332 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 332 L C 0.357 177.325 176.870 0.164 0.000 1.106 332 L CA -0.456 54.473 54.840 0.149 0.000 0.824 332 L CB 0.997 43.107 42.059 0.085 0.000 1.142 332 L HN 0.626 nan 8.230 nan 0.000 0.443 333 Q N 5.904 125.805 119.800 0.169 0.000 2.293 333 Q HA 0.242 4.582 4.340 -0.000 0.000 0.263 333 Q C -2.234 173.830 176.000 0.106 0.000 1.002 333 Q CA -1.562 54.340 55.803 0.165 0.000 0.910 333 Q CB 1.113 29.958 28.738 0.177 0.000 1.185 333 Q HN 0.298 nan 8.270 nan 0.000 0.401 334 P HA 0.103 nan 4.420 nan 0.000 0.276 334 P C -1.023 176.308 177.300 0.051 0.000 1.261 334 P CA -0.342 62.789 63.100 0.052 0.000 0.800 334 P CB 0.658 32.380 31.700 0.036 0.000 1.066 335 R N 0.339 120.839 120.500 -0.001 0.000 2.449 335 R HA 0.389 4.729 4.340 -0.000 0.000 0.296 335 R C 0.747 177.089 176.300 0.070 0.000 1.047 335 R CA 1.216 57.324 56.100 0.014 0.000 1.018 335 R CB -0.820 29.469 30.300 -0.018 0.000 0.962 335 R HN 0.865 nan 8.270 nan 0.000 0.428 336 G N 4.884 113.755 108.800 0.118 0.000 2.915 336 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.337 336 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.337 336 G C -2.351 172.735 174.900 0.310 0.000 1.477 336 G CA -1.061 44.151 45.100 0.185 0.000 0.916 336 G HN 0.541 nan 8.290 nan 0.000 0.550 337 P HA 0.146 nan 4.420 nan 0.000 0.254 337 P C -0.112 177.185 177.300 -0.005 0.000 1.186 337 P CA 0.998 64.162 63.100 0.106 0.000 0.868 337 P CB -0.191 31.508 31.700 -0.002 0.000 0.856 338 H N 0.870 120.015 119.070 0.125 0.000 3.064 338 H HA 0.403 4.959 4.556 -0.000 0.000 0.352 338 H C -0.432 175.017 175.328 0.202 0.000 1.260 338 H CA -0.968 55.156 56.048 0.126 0.000 1.160 338 H CB 1.981 31.801 29.762 0.096 0.000 1.879 338 H HN 0.267 nan 8.280 nan 0.000 0.544 339 A N 2.360 125.351 122.820 0.286 0.000 2.477 339 A HA 0.225 4.545 4.320 -0.000 0.000 0.246 339 A C 0.086 177.768 177.584 0.163 0.000 1.078 339 A CA -0.372 51.833 52.037 0.281 0.000 0.770 339 A CB -0.085 19.030 19.000 0.192 0.000 1.011 339 A HN 0.359 nan 8.150 nan 0.000 0.494 340 L N 2.591 123.792 121.223 -0.038 0.000 2.514 340 L HA 0.279 4.619 4.340 -0.000 0.000 0.280 340 L C 1.327 178.238 176.870 0.068 0.000 1.223 340 L CA 1.532 56.337 54.840 -0.059 0.000 0.864 340 L CB 0.094 41.978 42.059 -0.292 0.000 1.118 340 L HN 0.889 nan 8.230 nan 0.000 0.494 341 G N 1.601 110.493 108.800 0.153 0.000 2.695 341 G HA2 0.619 4.579 3.960 -0.000 0.000 0.213 341 G HA3 0.619 4.579 3.960 -0.000 0.000 0.213 341 G C -0.384 174.659 174.900 0.237 0.000 1.406 341 G CA -0.111 45.084 45.100 0.159 0.000 1.049 341 G HN 0.918 nan 8.290 nan 0.000 0.573 342 A N 0.019 122.942 122.820 0.171 0.000 2.429 342 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 342 A C -2.035 175.616 177.584 0.112 0.000 1.088 342 A CA -0.503 51.631 52.037 0.163 0.000 0.784 342 A CB -0.536 18.513 19.000 0.082 0.000 1.038 342 A HN 0.409 nan 8.150 nan 0.000 0.501 343 P HA 0.167 nan 4.420 nan 0.000 0.268 343 P C 0.355 177.538 177.300 -0.196 0.000 1.205 343 P CA 0.048 62.880 63.100 -0.446 0.000 0.771 343 P CB 0.734 32.165 31.700 -0.449 0.000 0.858 344 S N 1.019 116.605 115.700 -0.191 0.000 2.470 344 S HA 0.101 4.571 4.470 -0.000 0.000 0.225 344 S C 0.475 175.007 174.600 -0.112 0.000 1.006 344 S CA 0.476 58.617 58.200 -0.098 0.000 0.934 344 S CB -0.326 62.840 63.200 -0.057 0.000 0.778 344 S HN 0.409 nan 8.310 nan 0.000 0.517 345 L N 0.705 121.828 121.223 -0.166 0.000 2.611 345 L HA 0.464 4.804 4.340 -0.000 0.000 0.260 345 L C -2.135 174.601 176.870 -0.222 0.000 0.924 345 L CA -0.414 54.330 54.840 -0.160 0.000 0.901 345 L CB 1.305 43.283 42.059 -0.136 0.000 1.369 345 L HN -0.001 nan 8.230 nan 0.000 0.415 346 L N 5.674 126.759 121.223 -0.229 0.000 2.305 346 L HA 0.581 4.921 4.340 -0.000 0.000 0.284 346 L C -0.871 175.832 176.870 -0.279 0.000 1.013 346 L CA -0.625 54.014 54.840 -0.335 0.000 0.819 346 L CB 1.541 43.396 42.059 -0.340 0.000 1.227 346 L HN 0.497 nan 8.230 nan 0.000 0.417 347 L N 3.177 124.228 121.223 -0.286 0.000 2.295 347 L HA 0.601 4.941 4.340 -0.000 0.000 0.285 347 L C -0.161 176.603 176.870 -0.178 0.000 1.035 347 L CA -0.221 54.494 54.840 -0.209 0.000 0.806 347 L CB 1.834 43.757 42.059 -0.227 0.000 1.214 347 L HN 0.563 nan 8.230 nan 0.000 0.426 348 T N 1.241 115.600 114.554 -0.325 0.000 2.861 348 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 348 T C 0.360 174.683 174.700 -0.628 0.000 1.003 348 T CA -0.577 61.317 62.100 -0.343 0.000 0.977 348 T CB 1.892 70.652 68.868 -0.180 0.000 0.996 348 T HN 0.725 nan 8.240 nan 0.000 0.448 349 G N 0.769 109.238 108.800 -0.553 0.000 2.636 349 G HA2 0.381 4.341 3.960 -0.000 0.000 0.246 349 G HA3 0.381 4.341 3.960 -0.000 0.000 0.246 349 G C 0.978 175.748 174.900 -0.217 0.000 1.216 349 G CA 0.189 44.999 45.100 -0.484 0.000 0.854 349 G HN 0.825 nan 8.290 nan 0.000 0.572 350 T N -2.801 111.672 114.554 -0.136 0.000 2.987 350 T HA 0.168 4.518 4.350 -0.000 0.000 0.248 350 T C 0.925 175.611 174.700 -0.024 0.000 0.997 350 T CA 0.037 62.096 62.100 -0.069 0.000 1.013 350 T CB 0.095 68.927 68.868 -0.060 0.000 1.077 350 T HN 0.408 nan 8.240 nan 0.000 0.483 351 Q N 1.824 121.633 119.800 0.015 0.000 2.288 351 Q HA 0.503 4.843 4.340 -0.000 0.000 0.258 351 Q C -0.617 175.395 176.000 0.019 0.000 0.957 351 Q CA -0.780 55.045 55.803 0.036 0.000 0.919 351 Q CB 0.816 29.609 28.738 0.091 0.000 1.185 351 Q HN 0.449 nan 8.270 nan 0.000 0.408 352 L N 5.827 127.015 121.223 -0.059 0.000 2.559 352 L HA -0.034 4.306 4.340 -0.000 0.000 0.274 352 L C -0.645 176.144 176.870 -0.135 0.000 1.205 352 L CA 1.065 55.765 54.840 -0.233 0.000 0.907 352 L CB -0.419 41.418 42.059 -0.370 0.000 1.153 352 L HN 0.819 nan 8.230 nan 0.000 0.490 353 Y N 1.517 121.868 120.300 0.086 0.000 4.604 353 Y HA -0.247 4.303 4.550 -0.000 0.000 0.230 353 Y C 1.704 177.704 175.900 0.168 0.000 1.066 353 Y CA 0.920 59.075 58.100 0.091 0.000 1.990 353 Y CB -2.272 36.210 38.460 0.037 0.000 1.619 353 Y HN 0.681 nan 8.280 nan 0.000 0.649 354 G N -0.041 108.933 108.800 0.289 0.000 2.484 354 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 354 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 354 G C 0.947 176.065 174.900 0.363 0.000 1.130 354 G CA 0.471 45.767 45.100 0.326 0.000 0.784 354 G HN 0.475 nan 8.290 nan 0.000 0.543 355 R N -1.590 119.105 120.500 0.324 0.000 3.423 355 R HA -0.188 4.152 4.340 -0.000 0.000 0.271 355 R C -0.151 176.303 176.300 0.257 0.000 1.093 355 R CA 0.256 56.524 56.100 0.280 0.000 0.730 355 R CB -2.494 27.990 30.300 0.306 0.000 1.190 355 R HN 0.397 nan 8.270 nan 0.000 0.437 356 F N 1.058 121.088 119.950 0.133 0.000 2.612 356 F HA 0.178 4.705 4.527 -0.000 0.000 0.389 356 F C 1.528 177.375 175.800 0.079 0.000 1.055 356 F CA 2.016 60.078 58.000 0.104 0.000 1.232 356 F CB 0.546 39.606 39.000 0.102 0.000 1.044 356 F HN 0.399 nan 8.300 nan 0.000 0.560 357 G N 3.092 111.649 108.800 -0.404 0.000 2.179 357 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 357 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 357 G C 1.060 175.895 174.900 -0.107 0.000 0.990 357 G CA 0.460 45.389 45.100 -0.286 0.000 0.646 357 G HN 1.009 nan 8.290 nan 0.000 0.517 358 S N -0.432 115.213 115.700 -0.090 0.000 2.423 358 S HA 0.537 5.007 4.470 -0.000 0.000 0.231 358 S C 1.173 175.789 174.600 0.027 0.000 1.014 358 S CA 1.946 60.100 58.200 -0.078 0.000 0.965 358 S CB -0.098 63.086 63.200 -0.028 0.000 0.785 358 S HN 2.036 nan 8.310 nan 0.000 0.495 359 A N 0.017 122.791 122.820 -0.076 0.000 2.549 359 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 359 A C -1.356 176.155 177.584 -0.122 0.000 1.061 359 A CA -0.731 51.244 52.037 -0.104 0.000 0.690 359 A CB 1.166 20.065 19.000 -0.169 0.000 1.287 359 A HN 0.378 nan 8.150 nan 0.000 0.402 360 I N 1.174 121.685 120.570 -0.098 0.000 2.534 360 I HA 0.574 4.744 4.170 -0.000 0.000 0.286 360 I C 0.034 176.118 176.117 -0.054 0.000 1.094 360 I CA -0.440 60.808 61.300 -0.086 0.000 1.055 360 I CB 2.105 40.057 38.000 -0.081 0.000 1.225 360 I HN 0.779 nan 8.210 nan 0.000 0.435 361 A N 7.526 130.325 122.820 -0.035 0.000 2.304 361 A HA 0.833 5.153 4.320 -0.000 0.000 0.314 361 A C -2.743 174.851 177.584 0.017 0.000 1.187 361 A CA -1.743 50.288 52.037 -0.009 0.000 0.810 361 A CB 0.799 19.796 19.000 -0.004 0.000 1.183 361 A HN 0.335 nan 8.150 nan 0.000 0.487 362 P HA 0.116 nan 4.420 nan 0.000 0.264 362 P C 0.229 177.557 177.300 0.048 0.000 1.193 362 P CA 0.250 63.371 63.100 0.035 0.000 0.763 362 P CB 0.470 32.186 31.700 0.025 0.000 0.810 363 L N 2.042 123.296 121.223 0.052 0.000 2.640 363 L HA 0.247 4.587 4.340 -0.000 0.000 0.230 363 L C 1.522 178.415 176.870 0.038 0.000 1.123 363 L CA 0.206 55.078 54.840 0.053 0.000 0.900 363 L CB -0.752 41.342 42.059 0.057 0.000 1.146 363 L HN 0.660 nan 8.230 nan 0.000 0.484 364 G N 1.269 110.089 108.800 0.034 0.000 2.578 364 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.275 364 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.275 364 G C -0.275 174.647 174.900 0.036 0.000 1.271 364 G CA 0.223 45.337 45.100 0.022 0.000 0.941 364 G HN 0.346 nan 8.290 nan 0.000 0.564 365 D N 0.324 120.737 120.400 0.021 0.000 2.485 365 D HA 0.452 5.092 4.640 -0.000 0.000 0.229 365 D C 1.430 177.760 176.300 0.049 0.000 1.101 365 D CA -0.428 53.595 54.000 0.037 0.000 0.906 365 D CB 0.775 41.580 40.800 0.009 0.000 1.019 365 D HN 0.426 nan 8.370 nan 0.000 0.516 366 L N 3.567 124.836 121.223 0.076 0.000 1.989 366 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 366 L C 1.502 178.468 176.870 0.160 0.000 1.071 366 L CA 2.038 56.942 54.840 0.107 0.000 0.749 366 L CB -0.222 41.888 42.059 0.085 0.000 0.890 366 L HN 0.431 nan 8.230 nan 0.000 0.431 367 D N -1.610 118.867 120.400 0.128 0.000 2.339 367 D HA -0.081 4.559 4.640 -0.000 0.000 0.217 367 D C 0.082 176.460 176.300 0.129 0.000 1.050 367 D CA -0.048 54.040 54.000 0.146 0.000 0.856 367 D CB -0.053 40.809 40.800 0.102 0.000 0.922 367 D HN 0.285 nan 8.370 nan 0.000 0.518 368 R N 0.961 121.506 120.500 0.075 0.000 3.418 368 R HA -0.133 4.207 4.340 -0.000 0.000 0.274 368 R C -0.277 176.031 176.300 0.013 0.000 1.108 368 R CA 1.022 57.123 56.100 0.002 0.000 0.741 368 R CB -3.169 27.094 30.300 -0.061 0.000 1.223 368 R HN 0.538 nan 8.270 nan 0.000 0.434 369 D N -1.094 119.333 120.400 0.045 0.000 2.395 369 D HA 0.229 4.869 4.640 -0.000 0.000 0.213 369 D C 1.182 177.473 176.300 -0.015 0.000 1.110 369 D CA 0.431 54.465 54.000 0.057 0.000 0.835 369 D CB 0.190 41.073 40.800 0.138 0.000 0.965 369 D HN 0.460 nan 8.370 nan 0.000 0.505 370 G N -0.306 108.441 108.800 -0.088 0.000 2.157 370 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 370 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 370 G C -0.480 174.156 174.900 -0.439 0.000 0.979 370 G CA 0.012 44.955 45.100 -0.263 0.000 0.650 370 G HN 0.389 nan 8.290 nan 0.000 0.529 371 Y N 0.437 120.744 120.300 0.011 0.000 2.391 371 Y HA 0.559 5.109 4.550 0.000 0.000 0.341 371 Y C 0.361 176.275 175.900 0.025 0.000 0.965 371 Y CA -1.295 56.816 58.100 0.019 0.000 1.067 371 Y CB 1.334 39.809 38.460 0.025 0.000 1.199 371 Y HN 0.019 nan 8.280 nan 0.000 0.450 372 N N 3.029 121.832 118.700 0.172 0.000 2.482 372 N HA 0.135 4.875 4.740 -0.000 0.000 0.260 372 N C -0.884 174.702 175.510 0.127 0.000 1.236 372 N CA 0.111 53.231 53.050 0.117 0.000 0.938 372 N CB 0.659 39.201 38.487 0.091 0.000 1.128 372 N HN 0.625 nan 8.380 nan 0.000 0.448 373 D N 0.275 120.737 120.400 0.103 0.000 2.493 373 D HA 0.571 5.211 4.640 -0.000 0.000 0.239 373 D C 0.262 176.620 176.300 0.096 0.000 1.049 373 D CA -0.364 53.700 54.000 0.106 0.000 1.008 373 D CB 1.927 42.786 40.800 0.098 0.000 1.398 373 D HN 0.469 nan 8.370 nan 0.000 0.513 374 I N -3.374 117.268 120.570 0.119 0.000 2.969 374 I HA 0.820 4.990 4.170 -0.000 0.000 0.307 374 I C -1.473 174.723 176.117 0.132 0.000 1.149 374 I CA -1.185 60.178 61.300 0.104 0.000 1.008 374 I CB 2.364 40.415 38.000 0.085 0.000 1.232 374 I HN 0.351 nan 8.210 nan 0.000 0.435 375 A N 3.728 126.596 122.820 0.079 0.000 2.343 375 A HA 0.801 5.121 4.320 -0.000 0.000 0.316 375 A C -0.991 176.609 177.584 0.026 0.000 1.104 375 A CA -0.626 51.447 52.037 0.060 0.000 0.768 375 A CB 1.590 20.587 19.000 -0.006 0.000 1.213 375 A HN 0.551 nan 8.150 nan 0.000 0.456 376 V N 1.910 121.854 119.914 0.050 0.000 2.495 376 V HA 0.664 4.784 4.120 -0.000 0.000 0.298 376 V C 0.574 176.593 176.094 -0.126 0.000 1.031 376 V CA -0.389 61.841 62.300 -0.118 0.000 0.871 376 V CB 1.475 33.122 31.823 -0.294 0.000 0.988 376 V HN 1.180 nan 8.190 nan 0.000 0.432 377 A N 3.782 126.501 122.820 -0.168 0.000 2.309 377 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 377 A C 0.258 177.807 177.584 -0.058 0.000 1.165 377 A CA -0.143 51.832 52.037 -0.104 0.000 0.821 377 A CB 0.972 19.897 19.000 -0.125 0.000 1.102 377 A HN 1.399 nan 8.150 nan 0.000 0.500 378 A N 4.117 126.985 122.820 0.080 0.000 2.664 378 A HA 0.657 4.977 4.320 -0.000 0.000 0.338 378 A C -2.178 175.486 177.584 0.134 0.000 1.280 378 A CA -1.362 50.781 52.037 0.175 0.000 0.809 378 A CB 0.560 19.752 19.000 0.321 0.000 1.114 378 A HN 0.473 nan 8.150 nan 0.000 0.479 379 P HA -0.108 nan 4.420 nan 0.000 0.222 379 P C -0.037 176.955 177.300 -0.514 0.000 1.147 379 P CA 1.563 64.545 63.100 -0.197 0.000 0.790 379 P CB -0.028 31.523 31.700 -0.249 0.000 0.780 380 Y N -1.988 118.430 120.300 0.197 0.000 2.706 380 Y HA 0.448 4.998 4.550 -0.000 0.000 0.255 380 Y C 1.560 177.563 175.900 0.173 0.000 1.163 380 Y CA -0.668 57.536 58.100 0.174 0.000 1.174 380 Y CB -0.045 38.512 38.460 0.162 0.000 1.200 380 Y HN -0.166 nan 8.280 nan 0.000 0.544 381 G N -0.272 108.673 108.800 0.242 0.000 2.531 381 G HA2 0.545 4.505 3.960 -0.000 0.000 0.281 381 G HA3 0.545 4.505 3.960 -0.000 0.000 0.281 381 G C 0.259 175.259 174.900 0.167 0.000 1.382 381 G CA -0.056 45.172 45.100 0.214 0.000 1.045 381 G HN 0.544 nan 8.290 nan 0.000 0.533 382 G N -1.658 107.223 108.800 0.136 0.000 2.712 382 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.686 382 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.686 382 G C -1.590 173.358 174.900 0.080 0.000 1.321 382 G CA -0.001 45.157 45.100 0.097 0.000 0.813 382 G HN 0.566 nan 8.290 nan 0.000 0.599 383 P HA -0.001 nan 4.420 nan 0.000 0.222 383 P C 1.672 179.003 177.300 0.051 0.000 1.147 383 P CA 1.956 65.084 63.100 0.045 0.000 0.790 383 P CB 0.066 31.784 31.700 0.029 0.000 0.780 384 S N -2.451 113.281 115.700 0.055 0.000 2.540 384 S HA 0.375 4.845 4.470 -0.000 0.000 0.218 384 S C 1.611 176.262 174.600 0.084 0.000 0.977 384 S CA 0.293 58.526 58.200 0.056 0.000 0.918 384 S CB -1.029 62.194 63.200 0.037 0.000 0.806 384 S HN 0.257 nan 8.310 nan 0.000 0.496 385 G N 2.188 111.054 108.800 0.110 0.000 2.166 385 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 385 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 385 G C 0.853 175.858 174.900 0.176 0.000 0.986 385 G CA 0.505 45.704 45.100 0.165 0.000 0.683 385 G HN 0.571 nan 8.290 nan 0.000 0.527 386 R N 0.243 120.813 120.500 0.116 0.000 2.297 386 R HA 0.417 4.757 4.340 -0.000 0.000 0.197 386 R C 1.320 177.674 176.300 0.091 0.000 0.943 386 R CA 0.691 56.846 56.100 0.093 0.000 1.038 386 R CB 0.252 30.575 30.300 0.038 0.000 0.957 386 R HN 1.457 nan 8.270 nan 0.000 0.484 387 G N 0.955 109.831 108.800 0.127 0.000 2.742 387 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 387 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 387 G C -1.251 173.836 174.900 0.313 0.000 1.220 387 G CA -0.931 44.302 45.100 0.221 0.000 0.783 387 G HN 0.098 nan 8.290 nan 0.000 0.646 388 Q N -0.749 119.263 119.800 0.354 0.000 2.416 388 Q HA 0.689 5.029 4.340 -0.000 0.000 0.281 388 Q C -0.869 175.307 176.000 0.294 0.000 1.067 388 Q CA -1.049 54.961 55.803 0.343 0.000 0.809 388 Q CB 3.326 32.190 28.738 0.209 0.000 1.418 388 Q HN 0.658 nan 8.270 nan 0.000 0.411 389 V N 2.628 122.690 119.914 0.247 0.000 2.495 389 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 389 V C -1.040 175.083 176.094 0.048 0.000 1.031 389 V CA -0.676 61.661 62.300 0.062 0.000 0.871 389 V CB 1.564 33.328 31.823 -0.098 0.000 0.988 389 V HN 0.533 nan 8.190 nan 0.000 0.432 390 L N 5.191 126.456 121.223 0.070 0.000 2.341 390 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 390 L C -0.240 176.579 176.870 -0.085 0.000 1.005 390 L CA -0.328 54.507 54.840 -0.008 0.000 0.818 390 L CB 1.942 44.082 42.059 0.135 0.000 1.259 390 L HN 0.354 nan 8.230 nan 0.000 0.418 391 V N 3.543 123.318 119.914 -0.232 0.000 2.439 391 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 391 V C -0.563 175.323 176.094 -0.347 0.000 1.039 391 V CA -0.265 61.941 62.300 -0.157 0.000 0.913 391 V CB 0.971 32.735 31.823 -0.098 0.000 0.983 391 V HN 0.395 nan 8.190 nan 0.000 0.460 392 F N 4.621 124.588 119.950 0.028 0.000 2.493 392 F HA 0.585 5.112 4.527 -0.000 0.000 0.329 392 F C 0.028 175.842 175.800 0.024 0.000 1.126 392 F CA -0.666 57.351 58.000 0.029 0.000 0.937 392 F CB 1.497 40.519 39.000 0.037 0.000 1.146 392 F HN 0.190 nan 8.300 nan 0.000 0.442 393 L N 2.882 124.198 121.223 0.155 0.000 2.350 393 L HA 0.581 4.921 4.340 -0.000 0.000 0.275 393 L C 0.898 177.820 176.870 0.087 0.000 1.099 393 L CA -0.700 54.203 54.840 0.104 0.000 0.808 393 L CB 0.886 42.984 42.059 0.065 0.000 1.149 393 L HN 0.780 nan 8.230 nan 0.000 0.442 394 G N 1.824 110.678 108.800 0.090 0.000 2.634 394 G HA2 0.484 4.444 3.960 -0.000 0.000 0.255 394 G HA3 0.484 4.444 3.960 -0.000 0.000 0.255 394 G C -0.667 174.140 174.900 -0.155 0.000 1.205 394 G CA -0.128 44.996 45.100 0.041 0.000 0.884 394 G HN 0.744 nan 8.290 nan 0.000 0.549 395 Q N -2.315 117.236 119.800 -0.416 0.000 2.782 395 Q HA 0.427 4.767 4.340 -0.000 0.000 0.308 395 Q C 0.785 176.294 176.000 -0.819 0.000 0.883 395 Q CA -0.175 55.068 55.803 -0.932 0.000 0.755 395 Q CB 0.622 29.101 28.738 -0.431 0.000 1.454 395 Q HN 0.575 nan 8.270 nan 0.000 0.452 396 S N -0.398 114.871 115.700 -0.719 0.000 2.400 396 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 396 S C 0.798 175.342 174.600 -0.093 0.000 1.025 396 S CA 1.543 59.617 58.200 -0.209 0.000 0.993 396 S CB -0.299 62.886 63.200 -0.026 0.000 0.808 396 S HN 0.580 nan 8.310 nan 0.000 0.478 397 E N 1.273 121.403 120.200 -0.117 0.000 2.465 397 E HA 0.393 4.743 4.350 -0.000 0.000 0.191 397 E C 1.249 177.818 176.600 -0.052 0.000 1.053 397 E CA 0.548 56.912 56.400 -0.060 0.000 0.869 397 E CB 0.356 30.024 29.700 -0.053 0.000 0.977 397 E HN 0.659 nan 8.360 nan 0.000 0.483 398 G N 0.448 109.208 108.800 -0.067 0.000 1.844 398 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.177 398 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.177 398 G C -0.900 173.975 174.900 -0.042 0.000 1.010 398 G CA -0.594 44.485 45.100 -0.035 0.000 1.257 398 G HN 0.102 nan 8.290 nan 0.000 0.428 399 L N 1.035 122.238 121.223 -0.033 0.000 2.354 399 L HA 0.667 5.007 4.340 -0.000 0.000 0.264 399 L C 0.360 177.237 176.870 0.013 0.000 1.008 399 L CA -1.275 53.565 54.840 -0.001 0.000 0.819 399 L CB 1.990 44.053 42.059 0.007 0.000 1.339 399 L HN 0.387 nan 8.230 nan 0.000 0.420 400 R N 0.497 121.034 120.500 0.062 0.000 2.679 400 R HA 0.062 4.402 4.340 -0.000 0.000 0.268 400 R C 0.909 177.309 176.300 0.167 0.000 1.044 400 R CA 0.167 56.319 56.100 0.086 0.000 1.105 400 R CB 0.653 31.006 30.300 0.089 0.000 0.989 400 R HN 0.789 nan 8.270 nan 0.000 0.447 401 S N 1.623 117.393 115.700 0.118 0.000 2.548 401 S HA 0.114 4.584 4.470 -0.000 0.000 0.215 401 S C 0.527 175.275 174.600 0.246 0.000 0.976 401 S CA -0.120 58.158 58.200 0.130 0.000 0.908 401 S CB 0.425 63.646 63.200 0.036 0.000 0.781 401 S HN 0.438 nan 8.310 nan 0.000 0.519 402 R N 1.965 122.591 120.500 0.210 0.000 2.670 402 R HA 0.540 4.880 4.340 -0.000 0.000 0.289 402 R C -3.009 173.273 176.300 -0.029 0.000 0.965 402 R CA -2.338 53.841 56.100 0.131 0.000 0.899 402 R CB 1.235 31.557 30.300 0.037 0.000 1.173 402 R HN 0.184 nan 8.270 nan 0.000 0.456 403 P HA 0.001 nan 4.420 nan 0.000 0.271 403 P C 0.134 177.251 177.300 -0.306 0.000 1.218 403 P CA -0.154 62.527 63.100 -0.698 0.000 0.780 403 P CB 1.245 32.500 31.700 -0.743 0.000 0.901 404 S N 0.856 116.404 115.700 -0.253 0.000 2.496 404 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 404 S C 0.637 175.170 174.600 -0.111 0.000 0.996 404 S CA 0.155 58.281 58.200 -0.123 0.000 0.927 404 S CB -0.172 62.984 63.200 -0.072 0.000 0.774 404 S HN 0.706 nan 8.310 nan 0.000 0.524 405 Q N -0.520 119.189 119.800 -0.152 0.000 2.545 405 Q HA 0.549 4.889 4.340 -0.000 0.000 0.273 405 Q C -2.515 173.413 176.000 -0.120 0.000 0.975 405 Q CA -0.702 55.038 55.803 -0.104 0.000 0.876 405 Q CB 1.860 30.553 28.738 -0.074 0.000 1.472 405 Q HN 0.117 nan 8.270 nan 0.000 0.389 406 V N 3.730 123.602 119.914 -0.071 0.000 2.577 406 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 406 V C -0.760 175.327 176.094 -0.011 0.000 1.042 406 V CA -0.631 61.645 62.300 -0.040 0.000 0.872 406 V CB 1.783 33.593 31.823 -0.021 0.000 0.998 406 V HN 0.718 nan 8.190 nan 0.000 0.423 407 L N 4.305 125.533 121.223 0.007 0.000 2.277 407 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 407 L C -0.334 176.617 176.870 0.135 0.000 1.028 407 L CA -0.474 54.387 54.840 0.035 0.000 0.835 407 L CB 1.045 43.025 42.059 -0.132 0.000 1.215 407 L HN 0.535 nan 8.230 nan 0.000 0.425 408 D N 1.766 122.194 120.400 0.046 0.000 2.304 408 D HA 0.030 4.670 4.640 -0.000 0.000 0.250 408 D C 0.296 176.417 176.300 -0.297 0.000 1.107 408 D CA 0.085 54.060 54.000 -0.041 0.000 0.885 408 D CB 1.909 42.687 40.800 -0.036 0.000 1.192 408 D HN 0.375 nan 8.370 nan 0.000 0.436 409 S N 2.509 117.850 115.700 -0.597 0.000 2.546 409 S HA 0.036 4.506 4.470 -0.000 0.000 0.290 409 S C -1.407 172.832 174.600 -0.601 0.000 1.290 409 S CA -0.978 56.495 58.200 -1.212 0.000 1.069 409 S CB 0.639 63.413 63.200 -0.709 0.000 0.846 409 S HN 0.282 nan 8.310 nan 0.000 0.495 410 P HA 0.170 nan 4.420 nan 0.000 0.249 410 P C -0.362 176.582 177.300 -0.593 0.000 1.229 410 P CA 0.160 62.948 63.100 -0.519 0.000 0.788 410 P CB -0.053 31.370 31.700 -0.462 0.000 1.072 411 F N 1.214 121.078 119.950 -0.144 0.000 2.457 411 F HA 0.521 5.048 4.527 -0.000 0.000 0.330 411 F C -1.738 174.015 175.800 -0.080 0.000 1.069 411 F CA -2.815 55.130 58.000 -0.091 0.000 1.009 411 F CB -0.822 38.165 39.000 -0.022 0.000 1.276 411 F HN -0.288 nan 8.300 nan 0.000 0.492 412 P HA 0.172 nan 4.420 nan 0.000 0.274 412 P C -0.617 176.731 177.300 0.079 0.000 1.256 412 P CA -0.479 62.665 63.100 0.073 0.000 0.795 412 P CB 0.249 31.980 31.700 0.051 0.000 1.038 413 T N 0.670 115.262 114.554 0.062 0.000 2.939 413 T HA 0.264 4.614 4.350 -0.000 0.000 0.312 413 T C 1.366 176.115 174.700 0.083 0.000 1.064 413 T CA 1.862 64.010 62.100 0.080 0.000 1.136 413 T CB -0.699 68.212 68.868 0.070 0.000 1.035 413 T HN 0.851 nan 8.240 nan 0.000 0.538 414 G N 1.772 110.645 108.800 0.121 0.000 2.179 414 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 414 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 414 G C 1.183 176.086 174.900 0.004 0.000 0.977 414 G CA 0.928 46.096 45.100 0.113 0.000 0.641 414 G HN 1.078 nan 8.290 nan 0.000 0.533 415 S N -0.235 115.453 115.700 -0.020 0.000 2.481 415 S HA 0.413 4.883 4.470 -0.000 0.000 0.231 415 S C 2.054 176.480 174.600 -0.289 0.000 0.996 415 S CA 1.629 59.753 58.200 -0.127 0.000 0.942 415 S CB -0.166 63.028 63.200 -0.011 0.000 0.768 415 S HN 2.378 nan 8.310 nan 0.000 0.520 416 A N -0.019 122.637 122.820 -0.274 0.000 2.860 416 A HA -0.216 4.104 4.320 -0.000 0.000 0.267 416 A C 0.235 177.741 177.584 -0.130 0.000 1.421 416 A CA 0.645 52.430 52.037 -0.420 0.000 0.831 416 A CB -3.032 15.562 19.000 -0.677 0.000 1.041 416 A HN 1.127 nan 8.150 nan 0.000 0.623 417 F N 0.236 120.115 119.950 -0.117 0.000 2.500 417 F HA 0.284 4.811 4.527 -0.000 0.000 0.409 417 F C 1.478 177.314 175.800 0.059 0.000 0.982 417 F CA 1.916 59.958 58.000 0.070 0.000 1.163 417 F CB -0.144 38.980 39.000 0.208 0.000 0.942 417 F HN 1.616 nan 8.300 nan 0.000 0.535 418 G N 4.997 113.558 108.800 -0.399 0.000 2.213 418 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.226 418 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.226 418 G C 0.772 175.610 174.900 -0.104 0.000 0.992 418 G CA 0.185 45.072 45.100 -0.355 0.000 0.632 418 G HN 0.810 nan 8.290 nan 0.000 0.511 419 F N 3.003 122.875 119.950 -0.129 0.000 2.202 419 F HA 0.206 4.733 4.527 -0.000 0.000 0.301 419 F C 1.514 177.254 175.800 -0.099 0.000 1.082 419 F CA 2.093 60.063 58.000 -0.050 0.000 1.313 419 F CB 0.092 39.136 39.000 0.073 0.000 1.024 419 F HN 0.500 nan 8.300 nan 0.000 0.495 420 S N 0.236 115.918 115.700 -0.029 0.000 2.542 420 S HA 0.748 5.218 4.470 -0.000 0.000 0.293 420 S C -1.082 173.445 174.600 -0.121 0.000 1.089 420 S CA -0.840 57.271 58.200 -0.147 0.000 0.961 420 S CB 2.453 65.603 63.200 -0.084 0.000 1.062 420 S HN 0.133 nan 8.310 nan 0.000 0.483 421 L N 0.998 122.145 121.223 -0.127 0.000 2.506 421 L HA 0.729 5.069 4.340 -0.000 0.000 0.257 421 L C -0.817 176.011 176.870 -0.070 0.000 0.964 421 L CA -0.743 54.037 54.840 -0.100 0.000 0.836 421 L CB 2.617 44.614 42.059 -0.103 0.000 1.384 421 L HN 0.777 nan 8.230 nan 0.000 0.410 422 R N 0.382 120.859 120.500 -0.039 0.000 2.584 422 R HA 0.792 5.132 4.340 -0.000 0.000 0.276 422 R C -0.836 175.590 176.300 0.209 0.000 1.046 422 R CA -0.172 55.951 56.100 0.038 0.000 0.906 422 R CB 2.278 32.542 30.300 -0.060 0.000 1.215 422 R HN 0.773 nan 8.270 nan 0.000 0.449 423 G N 0.404 109.367 108.800 0.272 0.000 3.135 423 G HA2 0.558 4.518 3.960 -0.000 0.000 0.278 423 G HA3 0.558 4.518 3.960 -0.000 0.000 0.278 423 G C -0.420 174.582 174.900 0.170 0.000 1.302 423 G CA -0.213 45.049 45.100 0.269 0.000 0.880 423 G HN 1.259 nan 8.290 nan 0.000 0.574 424 A N -2.520 120.318 122.820 0.031 0.000 3.021 424 A HA -0.043 4.277 4.320 -0.000 0.000 0.257 424 A C 0.216 177.679 177.584 -0.201 0.000 1.277 424 A CA 1.195 53.200 52.037 -0.052 0.000 1.012 424 A CB -2.084 16.911 19.000 -0.007 0.000 1.147 424 A HN 1.692 nan 8.150 nan 0.000 0.861 425 V N 0.467 120.114 119.914 -0.444 0.000 2.656 425 V HA 0.554 4.674 4.120 -0.000 0.000 0.307 425 V C -0.357 175.380 176.094 -0.595 0.000 1.051 425 V CA -0.211 61.674 62.300 -0.691 0.000 0.893 425 V CB 1.962 32.968 31.823 -1.362 0.000 0.999 425 V HN 0.458 nan 8.190 nan 0.000 0.426 426 D N 3.331 123.500 120.400 -0.385 0.000 2.411 426 D HA 0.241 4.881 4.640 -0.000 0.000 0.225 426 D C 0.632 176.743 176.300 -0.314 0.000 1.156 426 D CA 0.010 53.851 54.000 -0.265 0.000 0.874 426 D CB 1.081 41.782 40.800 -0.165 0.000 1.034 426 D HN 0.546 nan 8.370 nan 0.000 0.502 427 I N 2.502 122.843 120.570 -0.381 0.000 2.716 427 I HA -0.085 4.085 4.170 -0.000 0.000 0.259 427 I C 0.809 176.535 176.117 -0.652 0.000 1.172 427 I CA 0.667 61.684 61.300 -0.471 0.000 1.478 427 I CB 0.404 38.122 38.000 -0.471 0.000 1.104 427 I HN 0.309 nan 8.210 nan 0.000 0.439 428 D N -1.307 118.769 120.400 -0.541 0.000 2.398 428 D HA -0.028 4.612 4.640 -0.000 0.000 0.210 428 D C 0.416 176.675 176.300 -0.069 0.000 1.094 428 D CA -0.026 53.793 54.000 -0.301 0.000 0.839 428 D CB -0.310 40.413 40.800 -0.129 0.000 0.963 428 D HN 0.181 nan 8.370 nan 0.000 0.506 429 D N 0.977 121.318 120.400 -0.098 0.000 2.699 429 D HA -0.201 4.439 4.640 -0.000 0.000 0.239 429 D C -0.044 176.260 176.300 0.007 0.000 1.136 429 D CA 0.982 54.958 54.000 -0.040 0.000 0.668 429 D CB -1.378 39.414 40.800 -0.014 0.000 1.060 429 D HN 0.459 nan 8.370 nan 0.000 0.429 430 N N -0.121 118.599 118.700 0.033 0.000 2.251 430 N HA 0.252 4.992 4.740 -0.000 0.000 0.217 430 N C 1.443 177.040 175.510 0.145 0.000 1.124 430 N CA 0.625 53.736 53.050 0.101 0.000 0.843 430 N CB 0.286 38.851 38.487 0.129 0.000 1.024 430 N HN 0.448 nan 8.380 nan 0.000 0.501 431 G N -0.578 108.238 108.800 0.028 0.000 2.162 431 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 431 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 431 G C -0.831 173.913 174.900 -0.261 0.000 0.976 431 G CA 0.498 45.530 45.100 -0.114 0.000 0.655 431 G HN 0.444 nan 8.290 nan 0.000 0.533 432 Y N 0.572 120.840 120.300 -0.053 0.000 2.391 432 Y HA 0.564 5.114 4.550 -0.000 0.000 0.341 432 Y C -2.091 173.766 175.900 -0.071 0.000 0.965 432 Y CA -2.508 55.564 58.100 -0.047 0.000 1.067 432 Y CB 2.451 40.896 38.460 -0.025 0.000 1.199 432 Y HN -0.021 nan 8.280 nan 0.000 0.450 433 P HA 0.165 nan 4.420 nan 0.000 0.278 433 P C -0.949 176.360 177.300 0.015 0.000 1.238 433 P CA -0.117 62.967 63.100 -0.026 0.000 0.794 433 P CB 1.773 33.446 31.700 -0.044 0.000 0.955 434 D N 1.090 121.476 120.400 -0.023 0.000 2.467 434 D HA 0.523 5.163 4.640 -0.000 0.000 0.245 434 D C -0.622 175.794 176.300 0.193 0.000 1.038 434 D CA -0.268 53.776 54.000 0.072 0.000 1.038 434 D CB 1.449 42.266 40.800 0.030 0.000 1.278 434 D HN 0.183 nan 8.370 nan 0.000 0.564 435 L N 0.955 122.327 121.223 0.249 0.000 2.410 435 L HA 0.480 4.820 4.340 -0.000 0.000 0.270 435 L C -1.057 175.982 176.870 0.281 0.000 0.983 435 L CA -0.640 54.353 54.840 0.255 0.000 0.822 435 L CB 1.412 43.555 42.059 0.141 0.000 1.285 435 L HN 0.376 nan 8.230 nan 0.000 0.409 436 I N 3.065 123.736 120.570 0.167 0.000 2.441 436 I HA 0.783 4.953 4.170 -0.000 0.000 0.295 436 I C -1.240 174.911 176.117 0.058 0.000 0.994 436 I CA -0.914 60.437 61.300 0.085 0.000 1.144 436 I CB 1.960 39.867 38.000 -0.155 0.000 1.314 436 I HN 0.305 nan 8.210 nan 0.000 0.445 437 V N 4.905 124.903 119.914 0.140 0.000 2.483 437 V HA 0.601 4.721 4.120 -0.000 0.000 0.297 437 V C 0.686 176.847 176.094 0.111 0.000 1.027 437 V CA -0.430 61.896 62.300 0.043 0.000 0.855 437 V CB 1.447 33.257 31.823 -0.022 0.000 0.995 437 V HN 0.989 nan 8.190 nan 0.000 0.424 438 G N 2.983 111.806 108.800 0.039 0.000 2.415 438 G HA2 0.586 4.546 3.960 -0.000 0.000 0.269 438 G HA3 0.586 4.546 3.960 -0.000 0.000 0.269 438 G C -0.076 174.889 174.900 0.109 0.000 1.209 438 G CA 0.009 45.166 45.100 0.095 0.000 0.835 438 G HN 1.184 nan 8.290 nan 0.000 0.534 439 A N 2.224 125.087 122.820 0.072 0.000 3.030 439 A HA 0.471 4.791 4.320 -0.000 0.000 0.335 439 A C 0.445 177.949 177.584 -0.133 0.000 1.089 439 A CA -0.671 51.322 52.037 -0.074 0.000 0.807 439 A CB -0.021 18.779 19.000 -0.334 0.000 1.099 439 A HN 1.006 nan 8.150 nan 0.000 0.474 440 Y N -0.235 120.070 120.300 0.008 0.000 2.333 440 Y HA 0.061 4.611 4.550 -0.000 0.000 0.290 440 Y C 1.667 177.583 175.900 0.027 0.000 1.144 440 Y CA 1.424 59.560 58.100 0.060 0.000 1.228 440 Y CB -0.645 37.903 38.460 0.147 0.000 0.985 440 Y HN 0.360 nan 8.280 nan 0.000 0.542 441 G N 0.312 108.786 108.800 -0.544 0.000 2.471 441 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.219 441 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.219 441 G C 1.448 176.268 174.900 -0.133 0.000 1.125 441 G CA 0.604 45.525 45.100 -0.298 0.000 0.775 441 G HN 0.663 nan 8.290 nan 0.000 0.548 442 A N 0.223 122.930 122.820 -0.189 0.000 2.430 442 A HA 0.296 4.616 4.320 -0.000 0.000 0.243 442 A C 1.025 178.533 177.584 -0.127 0.000 1.254 442 A CA 0.164 52.093 52.037 -0.179 0.000 0.914 442 A CB -0.108 18.686 19.000 -0.344 0.000 0.998 442 A HN 0.252 nan 8.150 nan 0.000 0.515 443 N N 0.241 118.931 118.700 -0.016 0.000 2.727 443 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 443 N C -0.433 175.160 175.510 0.138 0.000 1.048 443 N CA 1.397 54.514 53.050 0.112 0.000 0.714 443 N CB -1.230 37.274 38.487 0.028 0.000 0.959 443 N HN 0.803 nan 8.380 nan 0.000 0.544 444 Q N -0.884 118.985 119.800 0.114 0.000 2.501 444 Q HA 0.712 5.052 4.340 -0.000 0.000 0.288 444 Q C -0.896 175.296 176.000 0.319 0.000 1.051 444 Q CA -0.838 55.099 55.803 0.222 0.000 0.788 444 Q CB 2.712 31.460 28.738 0.017 0.000 1.469 444 Q HN 0.020 nan 8.270 nan 0.000 0.416 445 V N 0.630 120.872 119.914 0.546 0.000 2.588 445 V HA 0.756 4.876 4.120 -0.000 0.000 0.304 445 V C -1.032 175.411 176.094 0.582 0.000 1.042 445 V CA -0.670 61.918 62.300 0.481 0.000 0.877 445 V CB 1.713 33.761 31.823 0.376 0.000 0.996 445 V HN 0.834 nan 8.190 nan 0.000 0.425 446 A N 4.375 127.510 122.820 0.525 0.000 2.304 446 A HA 0.849 5.169 4.320 -0.000 0.000 0.323 446 A C -0.749 176.922 177.584 0.145 0.000 1.195 446 A CA -0.515 51.668 52.037 0.243 0.000 0.826 446 A CB 1.344 20.548 19.000 0.339 0.000 1.184 446 A HN 0.697 nan 8.150 nan 0.000 0.496 447 V N 2.823 122.720 119.914 -0.029 0.000 2.398 447 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 447 V C -1.161 174.878 176.094 -0.092 0.000 1.026 447 V CA -0.331 62.030 62.300 0.103 0.000 0.868 447 V CB 0.640 32.642 31.823 0.298 0.000 0.982 447 V HN 0.744 nan 8.190 nan 0.000 0.443 448 Y N 3.720 124.069 120.300 0.082 0.000 2.331 448 Y HA 0.558 5.108 4.550 -0.000 0.000 0.338 448 Y C 0.667 176.596 175.900 0.048 0.000 0.976 448 Y CA -0.580 57.552 58.100 0.054 0.000 1.137 448 Y CB 1.321 39.819 38.460 0.064 0.000 1.172 448 Y HN 0.475 nan 8.280 nan 0.000 0.478 449 R N 2.087 122.670 120.500 0.138 0.000 2.297 449 R HA 0.663 5.003 4.340 -0.000 0.000 0.308 449 R C -0.260 176.074 176.300 0.057 0.000 1.029 449 R CA -0.650 55.493 56.100 0.072 0.000 0.929 449 R CB 0.984 31.318 30.300 0.057 0.000 1.046 449 R HN 0.784 nan 8.270 nan 0.000 0.461 450 A N 3.124 125.965 122.820 0.036 0.000 2.388 450 A HA 0.212 4.532 4.320 -0.000 0.000 0.257 450 A C -0.326 177.159 177.584 -0.166 0.000 1.095 450 A CA -0.229 51.800 52.037 -0.013 0.000 0.791 450 A CB 0.638 19.678 19.000 0.068 0.000 1.029 450 A HN 0.531 nan 8.150 nan 0.000 0.489 451 Q N 0.346 119.963 119.800 -0.305 0.000 2.528 451 Q HA 0.478 4.818 4.340 -0.000 0.000 0.289 451 Q C -2.732 172.823 176.000 -0.743 0.000 1.091 451 Q CA -2.115 53.412 55.803 -0.460 0.000 0.797 451 Q CB 0.842 29.456 28.738 -0.206 0.000 1.466 451 Q HN 0.412 nan 8.270 nan 0.000 0.436 452 P HA -0.014 nan 4.420 nan 0.000 0.264 452 P C -0.420 176.776 177.300 -0.173 0.000 1.183 452 P CA 0.063 62.918 63.100 -0.409 0.000 0.763 452 P CB 0.381 32.002 31.700 -0.130 0.000 0.807 453 V N 4.496 124.386 119.914 -0.041 0.000 2.694 453 V HA -0.095 4.025 4.120 -0.000 0.000 0.306 453 V C 1.837 177.927 176.094 -0.007 0.000 1.054 453 V CA 0.498 62.796 62.300 -0.003 0.000 1.161 453 V CB 0.692 32.547 31.823 0.052 0.000 0.916 453 V HN 0.407 nan 8.190 nan 0.000 0.490 454 V N 3.502 123.409 119.914 -0.012 0.000 2.273 454 V HA 0.015 4.135 4.120 -0.000 0.000 0.242 454 V C 0.928 177.025 176.094 0.004 0.000 1.035 454 V CA 1.454 63.750 62.300 -0.007 0.000 1.013 454 V CB -0.194 31.623 31.823 -0.010 0.000 0.652 454 V HN 0.849 nan 8.190 nan 0.000 0.452 455 K N -0.337 120.068 120.400 0.007 0.000 2.535 455 K HA 0.602 4.922 4.320 -0.000 0.000 0.250 455 K C -0.842 175.768 176.600 0.017 0.000 0.948 455 K CA -0.424 55.870 56.287 0.012 0.000 0.796 455 K CB 2.004 34.508 32.500 0.008 0.000 1.216 455 K HN 0.281 nan 8.250 nan 0.000 0.432 456 A N 2.215 125.049 122.820 0.023 0.000 2.425 456 A HA 0.550 4.870 4.320 -0.000 0.000 0.249 456 A C -0.382 177.218 177.584 0.027 0.000 1.084 456 A CA 0.330 52.385 52.037 0.031 0.000 0.781 456 A CB 0.121 19.145 19.000 0.039 0.000 1.019 456 A HN 0.872 nan 8.150 nan 0.000 0.490 457 S N 0.000 115.718 115.700 0.030 0.000 2.498 457 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 457 S CA 0.000 58.214 58.200 0.024 0.000 1.107 457 S CB 0.000 63.207 63.200 0.012 0.000 0.593 457 S HN 0.000 nan 8.310 nan 0.000 0.517