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 3bhg_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTALNAISPI DGRYVNKTRA LSPYFSEFAL TYYRLXVEIK WFESLAANDT DATA SEQUENCE IPEVPALDNK ARKFLSDLIS NFNESEAEKI KEFEKQTNHD VKAVEYYLQD DATA SEQUENCE KFQENEQLKS CVAFIHFACT SEDINNLAYA LXIKQAIAQV IQPTIAEIXG DATA SEQUENCE SITLLGKQHA DVAXLSRTHG QPATPTTXGK ELVNFVARLK RPQQQLAEVL DATA SEQUENCE IPAKFNGAVG NYNAHVAAYP EVDWRKHCAN FVTSLGLSFN AYTTQIEPHD DATA SEQUENCE GIAEVSQIXV RINNILLDYT QDIWSYISLG YFKQKTXXXX XXSSTXPHKV DATA SEQUENCE NPIDFENAEG NLGLSNALFI HFANKLTQSR XQRDLSDSTV LRNLGVAFSY DATA SEQUENCE SLIAYHSVAK GNDKLQINKS ALQKDLSENW EVLAEAIQTV XRRYNEPNAY DATA SEQUENCE EQLKELTRGQ XIDAENLKKF IKTLSIPEEA KAELXKLTPE TYTGLATQLV DATA SEQUENCE KAFS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.863 176.870 -0.011 0.000 1.165 3 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 3 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 4 T N -0.719 113.828 114.554 -0.012 0.000 2.926 4 T HA 0.830 5.172 4.350 -0.013 0.000 0.289 4 T C 1.287 175.977 174.700 -0.017 0.000 1.054 4 T CA 0.420 62.511 62.100 -0.015 0.000 1.015 4 T CB 1.797 70.655 68.868 -0.016 0.000 1.167 4 T HN 2.319 nan 8.240 nan 0.000 0.526 5 A N 0.348 123.157 122.820 -0.019 0.000 1.972 5 A HA 0.111 4.423 4.320 -0.013 0.000 0.219 5 A C 2.234 179.798 177.584 -0.032 0.000 1.169 5 A CA 0.946 52.969 52.037 -0.024 0.000 0.635 5 A CB -1.093 17.893 19.000 -0.024 0.000 0.810 5 A HN 0.833 nan 8.150 nan 0.000 0.446 6 L N -0.783 120.422 121.223 -0.029 0.000 2.083 6 L HA -0.213 4.120 4.340 -0.013 0.000 0.209 6 L C 1.681 178.534 176.870 -0.028 0.000 1.083 6 L CA 1.823 56.645 54.840 -0.031 0.000 0.752 6 L CB -0.357 41.688 42.059 -0.024 0.000 0.899 6 L HN 0.521 nan 8.230 nan 0.000 0.433 7 N N -0.754 117.933 118.700 -0.021 0.000 2.280 7 N HA 0.142 4.874 4.740 -0.013 0.000 0.192 7 N C 0.347 175.848 175.510 -0.014 0.000 1.109 7 N CA -0.070 52.970 53.050 -0.017 0.000 0.855 7 N CB 0.331 38.810 38.487 -0.012 0.000 0.974 7 N HN 0.180 nan 8.380 nan 0.000 0.482 8 A N 0.495 123.305 122.820 -0.017 0.000 2.498 8 A HA 0.131 4.444 4.320 -0.013 0.000 0.239 8 A C 1.134 178.710 177.584 -0.013 0.000 1.068 8 A CA -0.073 51.957 52.037 -0.012 0.000 0.766 8 A CB 0.093 19.085 19.000 -0.013 0.000 1.003 8 A HN 0.204 nan 8.150 nan 0.000 0.497 9 I N 1.512 122.080 120.570 -0.003 0.000 2.333 9 I HA -0.072 4.090 4.170 -0.013 0.000 0.246 9 I C 1.570 177.691 176.117 0.007 0.000 1.106 9 I CA 1.072 62.373 61.300 0.001 0.000 1.411 9 I CB -0.073 37.931 38.000 0.006 0.000 1.082 9 I HN 0.613 nan 8.210 nan 0.000 0.420 10 S N 1.922 117.629 115.700 0.013 0.000 2.523 10 S HA 0.192 4.654 4.470 -0.013 0.000 0.275 10 S C -1.376 173.233 174.600 0.015 0.000 1.281 10 S CA -1.554 56.662 58.200 0.028 0.000 1.050 10 S CB 0.828 64.039 63.200 0.018 0.000 0.937 10 S HN -0.012 nan 8.310 nan 0.000 0.492 11 P HA -0.024 nan 4.420 nan 0.000 0.226 11 P C 1.343 178.693 177.300 0.084 0.000 1.153 11 P CA 0.763 63.858 63.100 -0.009 0.000 0.777 11 P CB -0.006 31.715 31.700 0.034 0.000 0.794 12 I N 0.565 121.180 120.570 0.074 0.000 2.226 12 I HA -0.165 3.998 4.170 -0.013 0.000 0.245 12 I C 1.456 177.600 176.117 0.045 0.000 1.100 12 I CA 1.536 62.858 61.300 0.037 0.000 1.374 12 I CB -0.416 37.505 38.000 -0.131 0.000 1.057 12 I HN -0.110 nan 8.210 nan 0.000 0.413 13 D N 0.055 120.466 120.400 0.019 0.000 2.363 13 D HA 0.141 4.773 4.640 -0.013 0.000 0.214 13 D C 1.090 177.390 176.300 -0.001 0.000 1.093 13 D CA 0.364 54.374 54.000 0.017 0.000 0.837 13 D CB 0.796 41.605 40.800 0.015 0.000 0.948 13 D HN 0.377 nan 8.370 nan 0.000 0.507 14 G N 0.725 109.512 108.800 -0.022 0.000 2.694 14 G HA2 -0.006 3.946 3.960 -0.013 0.000 0.212 14 G HA3 -0.006 3.946 3.960 -0.013 0.000 0.212 14 G C 1.248 176.082 174.900 -0.110 0.000 2.030 14 G CA -0.146 44.917 45.100 -0.061 0.000 0.731 14 G HN 0.019 nan 8.290 nan 0.000 0.795 15 R N -0.801 119.555 120.500 -0.240 0.000 2.117 15 R HA -0.108 4.224 4.340 -0.013 0.000 0.243 15 R C 1.294 177.408 176.300 -0.310 0.000 1.143 15 R CA 1.717 57.584 56.100 -0.388 0.000 0.968 15 R CB -0.380 29.491 30.300 -0.715 0.000 0.863 15 R HN 0.458 nan 8.270 nan 0.000 0.444 16 Y N -0.823 119.490 120.300 0.021 0.000 2.658 16 Y HA 0.183 4.725 4.550 -0.014 0.000 0.276 16 Y C 1.375 177.290 175.900 0.025 0.000 1.167 16 Y CA -0.721 57.396 58.100 0.028 0.000 1.230 16 Y CB 0.016 38.498 38.460 0.037 0.000 1.144 16 Y HN -0.108 nan 8.280 nan 0.000 0.529 17 V N 1.031 121.007 119.914 0.103 0.000 2.324 17 V HA -0.337 3.775 4.120 -0.013 0.000 0.250 17 V C 1.742 177.883 176.094 0.079 0.000 1.060 17 V CA 2.441 64.785 62.300 0.072 0.000 1.042 17 V CB -0.047 31.792 31.823 0.028 0.000 0.650 17 V HN 0.518 nan 8.190 nan 0.000 0.450 18 N N -0.217 118.530 118.700 0.077 0.000 2.396 18 N HA -0.079 4.654 4.740 -0.013 0.000 0.180 18 N C 1.641 177.200 175.510 0.082 0.000 1.028 18 N CA 0.821 53.908 53.050 0.062 0.000 0.893 18 N CB -0.243 38.269 38.487 0.042 0.000 0.967 18 N HN 0.445 nan 8.380 nan 0.000 0.440 19 K N 0.281 120.760 120.400 0.131 0.000 2.418 19 K HA 0.077 4.390 4.320 -0.013 0.000 0.195 19 K C 1.382 178.109 176.600 0.212 0.000 1.035 19 K CA 0.719 57.109 56.287 0.172 0.000 1.003 19 K CB 0.197 32.816 32.500 0.199 0.000 0.793 19 K HN 0.378 nan 8.250 nan 0.000 0.494 20 T N -3.196 111.453 114.554 0.157 0.000 3.043 20 T HA 0.199 4.542 4.350 -0.013 0.000 0.272 20 T C 1.445 176.228 174.700 0.138 0.000 0.990 20 T CA -0.466 61.721 62.100 0.144 0.000 0.897 20 T CB 0.340 69.270 68.868 0.103 0.000 1.111 20 T HN -0.172 nan 8.240 nan 0.000 0.529 21 R N 2.063 122.631 120.500 0.114 0.000 2.127 21 R HA 0.188 4.520 4.340 -0.013 0.000 0.238 21 R C 2.602 178.966 176.300 0.106 0.000 1.134 21 R CA 1.446 57.598 56.100 0.088 0.000 0.975 21 R CB -1.374 28.957 30.300 0.052 0.000 0.865 21 R HN 0.601 nan 8.270 nan 0.000 0.447 22 A N 0.668 123.574 122.820 0.143 0.000 2.032 22 A HA -0.117 4.196 4.320 -0.013 0.000 0.221 22 A C 2.205 179.938 177.584 0.248 0.000 1.165 22 A CA 1.164 53.307 52.037 0.178 0.000 0.645 22 A CB -0.427 18.698 19.000 0.209 0.000 0.807 22 A HN 0.247 nan 8.150 nan 0.000 0.453 23 L N -1.395 119.982 121.223 0.257 0.000 2.446 23 L HA -0.015 4.317 4.340 -0.013 0.000 0.219 23 L C 2.671 179.718 176.870 0.294 0.000 1.116 23 L CA 0.803 55.862 54.840 0.366 0.000 0.844 23 L CB -0.251 42.038 42.059 0.384 0.000 0.970 23 L HN 0.459 nan 8.230 nan 0.000 0.457 24 S N 0.998 116.801 115.700 0.171 0.000 2.374 24 S HA -0.106 4.356 4.470 -0.013 0.000 0.227 24 S C -0.511 174.123 174.600 0.057 0.000 1.037 24 S CA 1.529 59.802 58.200 0.122 0.000 1.024 24 S CB -0.705 62.534 63.200 0.064 0.000 0.861 24 S HN 0.212 nan 8.310 nan 0.000 0.456 25 P HA 0.009 nan 4.420 nan 0.000 0.230 25 P C 0.014 177.057 177.300 -0.429 0.000 1.158 25 P CA 0.928 63.844 63.100 -0.306 0.000 0.769 25 P CB -0.079 31.279 31.700 -0.570 0.000 0.807 26 Y N -2.981 117.326 120.300 0.012 0.000 2.558 26 Y HA 0.310 4.852 4.550 -0.013 0.000 0.273 26 Y C 0.631 176.242 175.900 -0.483 0.000 1.100 26 Y CA -0.035 57.894 58.100 -0.285 0.000 1.276 26 Y CB 0.092 38.197 38.460 -0.592 0.000 1.196 26 Y HN -0.264 nan 8.280 nan 0.000 0.527 27 F N 0.928 121.030 119.950 0.253 0.000 2.716 27 F HA 0.566 5.090 4.527 -0.006 0.000 0.354 27 F C -0.242 175.663 175.800 0.175 0.000 1.168 27 F CA -1.222 56.902 58.000 0.207 0.000 1.045 27 F CB 1.618 40.748 39.000 0.216 0.000 1.311 27 F HN -0.133 nan 8.300 nan 0.000 0.477 28 S N 0.530 116.424 115.700 0.324 0.000 2.686 28 S HA 0.246 4.708 4.470 -0.013 0.000 0.273 28 S C 0.133 174.871 174.600 0.229 0.000 1.060 28 S CA -0.843 57.508 58.200 0.251 0.000 0.845 28 S CB 1.435 64.776 63.200 0.235 0.000 1.086 28 S HN 0.339 nan 8.310 nan 0.000 0.461 29 E N 0.781 121.103 120.200 0.203 0.000 2.110 29 E HA -0.036 4.306 4.350 -0.013 0.000 0.193 29 E C 1.395 178.121 176.600 0.211 0.000 0.988 29 E CA 1.984 58.491 56.400 0.179 0.000 0.804 29 E CB -0.359 29.433 29.700 0.153 0.000 0.745 29 E HN 0.616 nan 8.360 nan 0.000 0.458 30 F N 0.550 120.568 119.950 0.112 0.000 2.102 30 F HA -0.147 4.372 4.527 -0.014 0.000 0.298 30 F C 2.073 177.992 175.800 0.198 0.000 1.105 30 F CA 1.874 59.963 58.000 0.148 0.000 1.239 30 F CB -0.763 38.285 39.000 0.079 0.000 0.991 30 F HN 0.106 nan 8.300 nan 0.000 0.474 31 A N 0.441 123.389 122.820 0.212 0.000 1.883 31 A HA -0.201 4.111 4.320 -0.013 0.000 0.217 31 A C 2.124 179.804 177.584 0.160 0.000 1.186 31 A CA 1.828 53.959 52.037 0.157 0.000 0.624 31 A CB -1.383 17.750 19.000 0.220 0.000 0.822 31 A HN 0.523 nan 8.150 nan 0.000 0.444 32 L N -0.020 121.254 121.223 0.086 0.000 2.042 32 L HA -0.138 4.195 4.340 -0.013 0.000 0.210 32 L C 2.433 179.269 176.870 -0.057 0.000 1.076 32 L CA 2.908 57.733 54.840 -0.026 0.000 0.749 32 L CB -1.166 40.861 42.059 -0.054 0.000 0.893 32 L HN 0.399 nan 8.230 nan 0.000 0.432 33 T N -1.395 113.122 114.554 -0.062 0.000 2.708 33 T HA -0.259 4.083 4.350 -0.013 0.000 0.266 33 T C 1.673 176.129 174.700 -0.406 0.000 1.037 33 T CA 1.856 63.870 62.100 -0.143 0.000 1.146 33 T CB -0.667 68.199 68.868 -0.003 0.000 0.865 33 T HN 0.523 nan 8.240 nan 0.000 0.435 34 Y N 0.866 120.760 120.300 -0.677 0.000 2.128 34 Y HA -0.220 4.322 4.550 -0.014 0.000 0.284 34 Y C 2.031 177.525 175.900 -0.676 0.000 1.154 34 Y CA 1.040 58.530 58.100 -1.017 0.000 1.149 34 Y CB -0.628 37.312 38.460 -0.866 0.000 0.976 34 Y HN 0.271 nan 8.280 nan 0.000 0.505 35 Y N -0.155 119.913 120.300 -0.386 0.000 2.263 35 Y HA -0.113 4.431 4.550 -0.011 0.000 0.292 35 Y C 2.627 178.357 175.900 -0.284 0.000 1.130 35 Y CA 1.529 59.414 58.100 -0.359 0.000 1.179 35 Y CB -0.290 38.056 38.460 -0.188 0.000 0.998 35 Y HN -0.026 nan 8.280 nan 0.000 0.532 36 R N -0.247 120.186 120.500 -0.110 0.000 2.081 36 R HA -0.136 4.196 4.340 -0.013 0.000 0.235 36 R C 0.988 177.226 176.300 -0.105 0.000 1.131 36 R CA 0.695 56.752 56.100 -0.073 0.000 0.960 36 R CB -0.745 29.512 30.300 -0.072 0.000 0.856 36 R HN 0.166 nan 8.270 nan 0.000 0.436 40 E N 0.732 121.084 120.200 0.253 0.000 2.077 40 E HA -0.104 4.238 4.350 -0.013 0.000 0.193 40 E C 2.034 178.856 176.600 0.371 0.000 0.989 40 E CA 1.900 58.495 56.400 0.326 0.000 0.800 40 E CB 0.065 29.892 29.700 0.213 0.000 0.746 40 E HN 0.641 nan 8.360 nan 0.000 0.452 41 I N 1.028 121.761 120.570 0.273 0.000 2.252 41 I HA -0.225 3.937 4.170 -0.013 0.000 0.245 41 I C 2.322 178.647 176.117 0.346 0.000 1.102 41 I CA 0.905 62.388 61.300 0.305 0.000 1.385 41 I CB -0.145 37.975 38.000 0.199 0.000 1.064 41 I HN -0.058 nan 8.210 nan 0.000 0.414 42 K N 0.256 120.846 120.400 0.316 0.000 2.148 42 K HA -0.209 4.104 4.320 -0.013 0.000 0.204 42 K C 1.810 178.637 176.600 0.379 0.000 1.050 42 K CA 1.221 57.724 56.287 0.359 0.000 0.942 42 K CB -0.481 32.248 32.500 0.381 0.000 0.724 42 K HN 0.568 nan 8.250 nan 0.000 0.446 43 W N 0.792 122.147 121.300 0.092 0.000 2.354 43 W HA -0.253 4.401 4.660 -0.011 0.000 0.315 43 W C 1.835 178.330 176.519 -0.039 0.000 1.206 43 W CA 0.917 58.056 57.345 -0.343 0.000 1.290 43 W CB -0.546 28.833 29.460 -0.135 0.000 1.152 43 W HN -0.005 nan 8.180 nan 0.000 0.489 44 F N 2.158 122.120 119.950 0.021 0.000 2.120 44 F HA -0.265 4.254 4.527 -0.013 0.000 0.300 44 F C 2.334 178.069 175.800 -0.109 0.000 1.095 44 F CA 2.687 60.667 58.000 -0.034 0.000 1.249 44 F CB -0.592 38.546 39.000 0.229 0.000 0.995 44 F HN -0.075 nan 8.300 nan 0.000 0.480 45 E N -0.236 119.982 120.200 0.031 0.000 2.110 45 E HA -0.217 4.126 4.350 -0.013 0.000 0.193 45 E C 2.381 178.846 176.600 -0.225 0.000 0.988 45 E CA 1.457 57.809 56.400 -0.080 0.000 0.804 45 E CB -0.317 29.429 29.700 0.077 0.000 0.745 45 E HN 0.548 nan 8.360 nan 0.000 0.458 46 S N 0.968 116.516 115.700 -0.254 0.000 2.399 46 S HA -0.127 4.336 4.470 -0.013 0.000 0.231 46 S C 2.074 176.481 174.600 -0.322 0.000 1.022 46 S CA 0.730 58.748 58.200 -0.303 0.000 0.983 46 S CB -0.451 62.506 63.200 -0.404 0.000 0.803 46 S HN 0.172 nan 8.310 nan 0.000 0.480 47 L N 1.275 122.177 121.223 -0.534 0.000 2.072 47 L HA 0.076 4.409 4.340 -0.013 0.000 0.205 47 L C 3.243 179.770 176.870 -0.571 0.000 1.079 47 L CA 1.050 55.531 54.840 -0.598 0.000 0.752 47 L CB -0.948 40.642 42.059 -0.781 0.000 0.906 47 L HN 0.449 nan 8.230 nan 0.000 0.436 48 A N 0.415 122.867 122.820 -0.614 0.000 1.933 48 A HA -0.140 4.172 4.320 -0.013 0.000 0.218 48 A C 2.451 179.837 177.584 -0.331 0.000 1.175 48 A CA 1.713 53.452 52.037 -0.496 0.000 0.628 48 A CB -0.647 18.069 19.000 -0.474 0.000 0.814 48 A HN 0.390 nan 8.150 nan 0.000 0.444 49 A N -0.647 122.006 122.820 -0.279 0.000 2.168 49 A HA -0.001 4.311 4.320 -0.013 0.000 0.215 49 A C 1.095 178.557 177.584 -0.203 0.000 1.152 49 A CA 0.542 52.456 52.037 -0.206 0.000 0.716 49 A CB -0.417 18.481 19.000 -0.170 0.000 0.794 49 A HN 0.453 nan 8.150 nan 0.000 0.465 50 N N 0.485 119.041 118.700 -0.239 0.000 2.414 50 N HA 0.132 4.864 4.740 -0.013 0.000 0.256 50 N C -0.459 174.899 175.510 -0.252 0.000 1.029 50 N CA -0.232 52.682 53.050 -0.227 0.000 0.948 50 N CB 1.029 39.386 38.487 -0.216 0.000 1.102 50 N HN 0.048 nan 8.380 nan 0.000 0.496 51 D N 1.102 121.381 120.400 -0.202 0.000 2.182 51 D HA -0.135 4.497 4.640 -0.013 0.000 0.201 51 D C 1.342 177.530 176.300 -0.188 0.000 0.986 51 D CA 1.522 55.416 54.000 -0.177 0.000 0.847 51 D CB 0.084 40.802 40.800 -0.136 0.000 0.942 51 D HN 0.720 nan 8.370 nan 0.000 0.467 52 T N -1.960 112.458 114.554 -0.227 0.000 3.148 52 T HA 0.132 4.474 4.350 -0.013 0.000 0.253 52 T C 0.990 175.517 174.700 -0.289 0.000 1.134 52 T CA -0.032 61.935 62.100 -0.222 0.000 1.051 52 T CB -0.191 68.533 68.868 -0.240 0.000 0.959 52 T HN 0.069 nan 8.240 nan 0.000 0.525 53 I N 2.466 122.811 120.570 -0.375 0.000 2.859 53 I HA 0.272 4.435 4.170 -0.013 0.000 0.296 53 I C -1.818 174.082 176.117 -0.362 0.000 1.300 53 I CA -2.384 58.618 61.300 -0.497 0.000 1.020 53 I CB 1.560 39.108 38.000 -0.753 0.000 1.823 53 I HN -0.075 nan 8.210 nan 0.000 0.599 54 P HA -0.060 nan 4.420 nan 0.000 0.229 54 P C 0.940 178.131 177.300 -0.181 0.000 1.160 54 P CA 1.022 64.020 63.100 -0.170 0.000 0.777 54 P CB 0.411 32.057 31.700 -0.090 0.000 0.814 55 E N -0.260 119.831 120.200 -0.181 0.000 2.338 55 E HA -0.027 4.316 4.350 -0.013 0.000 0.197 55 E C 0.412 176.734 176.600 -0.463 0.000 1.007 55 E CA 0.556 56.849 56.400 -0.177 0.000 0.849 55 E CB -0.392 29.352 29.700 0.073 0.000 0.774 55 E HN 0.146 nan 8.360 nan 0.000 0.506 56 V N 2.985 122.495 119.914 -0.673 0.000 2.311 56 V HA 0.262 4.374 4.120 -0.013 0.000 0.275 56 V C -2.182 173.672 176.094 -0.400 0.000 1.022 56 V CA -2.052 59.860 62.300 -0.646 0.000 0.830 56 V CB 0.807 32.067 31.823 -0.938 0.000 1.012 56 V HN -0.004 nan 8.190 nan 0.000 0.452 57 P HA 0.251 nan 4.420 nan 0.000 0.272 57 P C -0.033 177.151 177.300 -0.193 0.000 1.223 57 P CA -0.092 62.896 63.100 -0.186 0.000 0.784 57 P CB 0.963 32.593 31.700 -0.117 0.000 0.923 58 A N 3.274 125.997 122.820 -0.163 0.000 2.565 58 A HA 0.113 4.426 4.320 -0.013 0.000 0.237 58 A C 0.561 178.079 177.584 -0.111 0.000 1.053 58 A CA -0.032 51.919 52.037 -0.144 0.000 0.755 58 A CB -0.784 18.147 19.000 -0.116 0.000 0.980 58 A HN 0.520 nan 8.150 nan 0.000 0.506 59 L N 2.777 123.940 121.223 -0.100 0.000 2.367 59 L HA 0.249 4.581 4.340 -0.013 0.000 0.275 59 L C 0.160 177.003 176.870 -0.046 0.000 1.129 59 L CA -0.696 54.108 54.840 -0.060 0.000 0.839 59 L CB 0.621 42.661 42.059 -0.031 0.000 1.133 59 L HN 0.870 nan 8.230 nan 0.000 0.453 60 D N 1.263 121.639 120.400 -0.040 0.000 2.348 60 D HA 0.040 4.673 4.640 -0.013 0.000 0.249 60 D C 0.776 177.066 176.300 -0.017 0.000 1.110 60 D CA -0.682 53.299 54.000 -0.032 0.000 0.967 60 D CB 0.517 41.296 40.800 -0.035 0.000 1.139 60 D HN 0.382 nan 8.370 nan 0.000 0.466 61 N N 0.947 119.639 118.700 -0.012 0.000 2.161 61 N HA -0.363 4.369 4.740 -0.013 0.000 0.199 61 N C 1.368 176.885 175.510 0.013 0.000 0.990 61 N CA 2.446 55.496 53.050 0.000 0.000 0.902 61 N CB -0.177 38.309 38.487 -0.001 0.000 1.074 61 N HN 0.596 nan 8.380 nan 0.000 0.556 62 K N -0.720 119.684 120.400 0.007 0.000 2.097 62 K HA -0.022 4.290 4.320 -0.013 0.000 0.206 62 K C 1.907 178.530 176.600 0.038 0.000 1.049 62 K CA 1.321 57.620 56.287 0.020 0.000 0.933 62 K CB -0.312 32.185 32.500 -0.004 0.000 0.717 62 K HN 0.312 nan 8.250 nan 0.000 0.442 63 A N 1.185 124.005 122.820 0.001 0.000 1.873 63 A HA -0.143 4.169 4.320 -0.013 0.000 0.215 63 A C 2.028 179.652 177.584 0.067 0.000 1.186 63 A CA 1.355 53.390 52.037 -0.004 0.000 0.616 63 A CB -0.430 18.538 19.000 -0.054 0.000 0.823 63 A HN 0.290 nan 8.150 nan 0.000 0.442 64 R N -0.265 120.264 120.500 0.049 0.000 2.094 64 R HA -0.158 4.174 4.340 -0.013 0.000 0.239 64 R C 2.623 178.969 176.300 0.077 0.000 1.137 64 R CA 2.283 58.419 56.100 0.060 0.000 0.943 64 R CB -0.554 29.766 30.300 0.033 0.000 0.850 64 R HN 0.529 nan 8.270 nan 0.000 0.433 65 K N 0.807 121.252 120.400 0.075 0.000 2.057 65 K HA -0.179 4.134 4.320 -0.013 0.000 0.207 65 K C 1.767 178.424 176.600 0.095 0.000 1.049 65 K CA 1.793 58.124 56.287 0.073 0.000 0.931 65 K CB -1.203 31.335 32.500 0.064 0.000 0.714 65 K HN 0.226 nan 8.250 nan 0.000 0.440 66 F N 1.196 121.137 119.950 -0.014 0.000 2.069 66 F HA -0.115 4.404 4.527 -0.013 0.000 0.298 66 F C 2.109 177.908 175.800 -0.001 0.000 1.113 66 F CA 1.815 59.803 58.000 -0.019 0.000 1.214 66 F CB -0.111 38.850 39.000 -0.065 0.000 0.978 66 F HN 0.112 nan 8.300 nan 0.000 0.474 67 L N -1.027 120.288 121.223 0.154 0.000 2.017 67 L HA -0.238 4.095 4.340 -0.013 0.000 0.208 67 L C 2.738 179.625 176.870 0.029 0.000 1.073 67 L CA 1.509 56.406 54.840 0.095 0.000 0.745 67 L CB -1.131 41.020 42.059 0.153 0.000 0.894 67 L HN 0.177 nan 8.230 nan 0.000 0.432 68 S N -0.149 115.573 115.700 0.037 0.000 2.359 68 S HA -0.227 4.235 4.470 -0.013 0.000 0.224 68 S C 1.620 176.222 174.600 0.004 0.000 1.035 68 S CA 1.836 60.053 58.200 0.028 0.000 1.018 68 S CB -0.239 62.982 63.200 0.034 0.000 0.876 68 S HN 0.411 nan 8.310 nan 0.000 0.448 69 D N 1.208 121.586 120.400 -0.037 0.000 2.178 69 D HA -0.052 4.580 4.640 -0.013 0.000 0.201 69 D C 1.904 178.166 176.300 -0.063 0.000 0.980 69 D CA 0.705 54.669 54.000 -0.060 0.000 0.842 69 D CB -0.436 40.298 40.800 -0.110 0.000 0.948 69 D HN 0.391 nan 8.370 nan 0.000 0.472 70 L N 0.205 121.356 121.223 -0.121 0.000 2.127 70 L HA -0.170 4.162 4.340 -0.013 0.000 0.211 70 L C 2.338 179.276 176.870 0.113 0.000 1.089 70 L CA 0.831 55.663 54.840 -0.014 0.000 0.757 70 L CB -0.294 41.757 42.059 -0.012 0.000 0.899 70 L HN 0.078 nan 8.230 nan 0.000 0.434 71 I N -0.836 119.776 120.570 0.068 0.000 2.339 71 I HA -0.190 3.972 4.170 -0.013 0.000 0.245 71 I C 2.698 178.951 176.117 0.228 0.000 1.096 71 I CA 1.266 62.622 61.300 0.094 0.000 1.408 71 I CB -0.244 37.750 38.000 -0.010 0.000 1.092 71 I HN 0.251 nan 8.210 nan 0.000 0.423 72 S N 0.569 116.353 115.700 0.140 0.000 2.428 72 S HA -0.041 4.421 4.470 -0.013 0.000 0.230 72 S C 1.532 176.207 174.600 0.124 0.000 1.014 72 S CA 0.810 59.085 58.200 0.127 0.000 0.957 72 S CB -0.381 62.864 63.200 0.074 0.000 0.784 72 S HN 0.387 nan 8.310 nan 0.000 0.499 73 N N 0.610 119.386 118.700 0.127 0.000 2.336 73 N HA 0.246 4.978 4.740 -0.013 0.000 0.189 73 N C -0.278 175.336 175.510 0.173 0.000 1.113 73 N CA -0.171 52.945 53.050 0.110 0.000 0.858 73 N CB -0.292 38.232 38.487 0.061 0.000 0.970 73 N HN 0.435 nan 8.380 nan 0.000 0.471 74 F N 3.248 123.258 119.950 0.100 0.000 2.608 74 F HA -0.005 4.514 4.527 -0.013 0.000 0.380 74 F C 0.634 176.538 175.800 0.174 0.000 1.083 74 F CA -0.257 57.819 58.000 0.127 0.000 1.266 74 F CB 0.183 39.272 39.000 0.149 0.000 1.076 74 F HN 0.176 nan 8.300 nan 0.000 0.574 75 N N 2.117 120.519 118.700 -0.497 0.000 3.243 75 N HA 0.371 5.104 4.740 -0.013 0.000 0.280 75 N C 0.312 175.658 175.510 -0.273 0.000 1.545 75 N CA -0.136 52.777 53.050 -0.228 0.000 0.854 75 N CB 0.140 38.553 38.487 -0.124 0.000 1.612 75 N HN 0.313 nan 8.380 nan 0.000 0.577 76 E N 0.062 120.145 120.200 -0.194 0.000 2.038 76 E HA -0.226 4.117 4.350 -0.013 0.000 0.195 76 E C 1.757 178.289 176.600 -0.114 0.000 1.000 76 E CA 2.361 58.669 56.400 -0.154 0.000 0.803 76 E CB -1.291 28.289 29.700 -0.200 0.000 0.750 76 E HN 0.622 nan 8.360 nan 0.000 0.448 77 S N 0.331 115.966 115.700 -0.108 0.000 2.378 77 S HA -0.284 4.178 4.470 -0.013 0.000 0.229 77 S C 2.066 176.636 174.600 -0.051 0.000 1.052 77 S CA 2.009 60.172 58.200 -0.060 0.000 1.084 77 S CB -0.296 62.881 63.200 -0.038 0.000 0.950 77 S HN 0.612 nan 8.310 nan 0.000 0.440 78 E N 1.119 121.247 120.200 -0.121 0.000 2.072 78 E HA -0.002 4.340 4.350 -0.013 0.000 0.191 78 E C 2.459 178.975 176.600 -0.139 0.000 0.985 78 E CA 1.084 57.441 56.400 -0.072 0.000 0.801 78 E CB -0.890 28.784 29.700 -0.044 0.000 0.750 78 E HN 0.623 nan 8.360 nan 0.000 0.452 79 A N 1.655 124.306 122.820 -0.283 0.000 1.908 79 A HA -0.238 4.074 4.320 -0.013 0.000 0.218 79 A C 2.075 179.686 177.584 0.044 0.000 1.181 79 A CA 1.685 53.722 52.037 -0.000 0.000 0.627 79 A CB -0.498 18.581 19.000 0.131 0.000 0.818 79 A HN 0.228 nan 8.150 nan 0.000 0.445 80 E N -0.285 119.923 120.200 0.013 0.000 2.077 80 E HA -0.197 4.146 4.350 -0.013 0.000 0.193 80 E C 2.067 178.681 176.600 0.023 0.000 0.989 80 E CA 1.349 57.761 56.400 0.020 0.000 0.800 80 E CB -0.157 29.543 29.700 -0.000 0.000 0.746 80 E HN 0.599 nan 8.360 nan 0.000 0.452 81 K N 0.481 120.907 120.400 0.043 0.000 2.063 81 K HA -0.153 4.159 4.320 -0.013 0.000 0.208 81 K C 2.124 178.822 176.600 0.163 0.000 1.048 81 K CA 1.160 57.502 56.287 0.092 0.000 0.928 81 K CB -0.126 32.530 32.500 0.259 0.000 0.713 81 K HN 0.138 nan 8.250 nan 0.000 0.442 82 I N 1.135 121.792 120.570 0.145 0.000 2.252 82 I HA -0.265 3.898 4.170 -0.013 0.000 0.245 82 I C 2.112 178.356 176.117 0.212 0.000 1.102 82 I CA 0.981 62.420 61.300 0.232 0.000 1.385 82 I CB -0.196 37.809 38.000 0.008 0.000 1.064 82 I HN 0.047 nan 8.210 nan 0.000 0.414 83 K N 1.079 121.547 120.400 0.113 0.000 2.113 83 K HA -0.232 4.080 4.320 -0.013 0.000 0.208 83 K C 1.846 178.479 176.600 0.056 0.000 1.047 83 K CA 1.580 57.918 56.287 0.085 0.000 0.928 83 K CB -0.499 32.037 32.500 0.060 0.000 0.716 83 K HN 0.493 nan 8.250 nan 0.000 0.446 84 E N -0.272 119.919 120.200 -0.014 0.000 2.070 84 E HA -0.173 4.169 4.350 -0.013 0.000 0.197 84 E C 1.933 178.459 176.600 -0.124 0.000 1.004 84 E CA 1.310 57.627 56.400 -0.138 0.000 0.805 84 E CB -0.282 29.234 29.700 -0.306 0.000 0.744 84 E HN 0.247 nan 8.360 nan 0.000 0.451 85 F N 1.387 121.408 119.950 0.118 0.000 2.365 85 F HA -0.066 4.453 4.527 -0.013 0.000 0.300 85 F C 2.002 177.900 175.800 0.163 0.000 1.090 85 F CA 0.817 58.919 58.000 0.169 0.000 1.408 85 F CB -0.205 38.961 39.000 0.276 0.000 1.060 85 F HN -0.013 nan 8.300 nan 0.000 0.534 86 E N 0.346 120.698 120.200 0.254 0.000 2.333 86 E HA -0.198 4.144 4.350 -0.013 0.000 0.198 86 E C 1.892 178.568 176.600 0.127 0.000 1.007 86 E CA 0.678 57.179 56.400 0.168 0.000 0.845 86 E CB -0.192 29.576 29.700 0.114 0.000 0.766 86 E HN 0.457 nan 8.360 nan 0.000 0.507 87 K N 0.577 121.041 120.400 0.106 0.000 2.211 87 K HA -0.227 4.086 4.320 -0.013 0.000 0.204 87 K C 2.130 178.781 176.600 0.085 0.000 1.047 87 K CA 1.197 57.525 56.287 0.069 0.000 0.935 87 K CB -0.048 32.471 32.500 0.032 0.000 0.728 87 K HN 0.116 nan 8.250 nan 0.000 0.452 88 Q N 0.816 120.703 119.800 0.145 0.000 2.396 88 Q HA -0.028 4.304 4.340 -0.013 0.000 0.209 88 Q C -0.063 176.035 176.000 0.163 0.000 0.906 88 Q CA 0.446 56.339 55.803 0.150 0.000 0.927 88 Q CB 0.676 29.520 28.738 0.177 0.000 1.069 88 Q HN 0.240 nan 8.270 nan 0.000 0.523 89 T N -4.145 110.507 114.554 0.163 0.000 2.918 89 T HA 0.454 4.796 4.350 -0.013 0.000 0.286 89 T C 0.735 175.443 174.700 0.014 0.000 1.026 89 T CA -0.046 62.124 62.100 0.116 0.000 1.031 89 T CB 1.374 70.307 68.868 0.108 0.000 1.046 89 T HN 0.207 nan 8.240 nan 0.000 0.479 90 N N 0.453 119.112 118.700 -0.067 0.000 2.171 90 N HA -0.043 4.689 4.740 -0.013 0.000 0.184 90 N C 0.789 176.120 175.510 -0.299 0.000 1.021 90 N CA 0.922 53.837 53.050 -0.225 0.000 0.854 90 N CB -0.801 37.466 38.487 -0.366 0.000 0.994 90 N HN 0.827 nan 8.380 nan 0.000 0.426 91 H N 0.118 119.173 119.070 -0.025 0.000 2.476 91 H HA 0.259 4.807 4.556 -0.013 0.000 0.328 91 H C -0.051 175.250 175.328 -0.046 0.000 1.073 91 H CA -0.739 55.285 56.048 -0.041 0.000 1.229 91 H CB 1.918 31.634 29.762 -0.077 0.000 1.432 91 H HN 0.277 nan 8.280 nan 0.000 0.477 92 D N 2.505 122.965 120.400 0.100 0.000 2.133 92 D HA -0.148 4.485 4.640 -0.013 0.000 0.195 92 D C 2.065 178.374 176.300 0.015 0.000 0.997 92 D CA 0.823 54.860 54.000 0.061 0.000 0.840 92 D CB 0.148 40.989 40.800 0.068 0.000 0.947 92 D HN 0.284 nan 8.370 nan 0.000 0.452 93 V N 0.580 120.493 119.914 -0.002 0.000 2.490 93 V HA -0.251 3.861 4.120 -0.013 0.000 0.250 93 V C 2.316 178.288 176.094 -0.204 0.000 1.061 93 V CA 1.400 63.654 62.300 -0.075 0.000 1.064 93 V CB -0.351 31.433 31.823 -0.066 0.000 0.670 93 V HN 0.090 nan 8.190 nan 0.000 0.461 94 K N 1.073 121.325 120.400 -0.247 0.000 2.152 94 K HA -0.123 4.189 4.320 -0.013 0.000 0.206 94 K C 2.036 178.313 176.600 -0.539 0.000 1.048 94 K CA 1.666 57.669 56.287 -0.473 0.000 0.933 94 K CB -0.695 31.572 32.500 -0.389 0.000 0.721 94 K HN 0.424 nan 8.250 nan 0.000 0.447 95 A N -0.115 122.582 122.820 -0.205 0.000 1.972 95 A HA -0.108 4.204 4.320 -0.013 0.000 0.219 95 A C 2.227 179.801 177.584 -0.017 0.000 1.169 95 A CA 1.794 53.841 52.037 0.016 0.000 0.635 95 A CB -0.634 18.473 19.000 0.179 0.000 0.810 95 A HN 0.120 nan 8.150 nan 0.000 0.446 96 V N -0.018 119.853 119.914 -0.071 0.000 2.358 96 V HA -0.266 3.847 4.120 -0.013 0.000 0.246 96 V C 2.481 178.536 176.094 -0.065 0.000 1.047 96 V CA 2.203 64.485 62.300 -0.030 0.000 1.035 96 V CB -0.802 30.991 31.823 -0.049 0.000 0.658 96 V HN 0.796 nan 8.190 nan 0.000 0.452 97 E N -0.369 119.699 120.200 -0.221 0.000 2.058 97 E HA -0.262 4.080 4.350 -0.013 0.000 0.194 97 E C 2.277 178.740 176.600 -0.228 0.000 0.997 97 E CA 1.824 58.069 56.400 -0.258 0.000 0.801 97 E CB -0.229 29.238 29.700 -0.389 0.000 0.746 97 E HN 0.630 nan 8.360 nan 0.000 0.450 98 Y N -0.457 119.645 120.300 -0.331 0.000 2.165 98 Y HA -0.250 4.293 4.550 -0.012 0.000 0.286 98 Y C 2.266 177.678 175.900 -0.813 0.000 1.155 98 Y CA 1.260 58.998 58.100 -0.604 0.000 1.164 98 Y CB -1.406 36.564 38.460 -0.817 0.000 0.978 98 Y HN 0.303 nan 8.280 nan 0.000 0.513 99 Y N 0.125 120.054 120.300 -0.619 0.000 2.128 99 Y HA -0.248 4.295 4.550 -0.012 0.000 0.284 99 Y C 2.212 178.046 175.900 -0.110 0.000 1.154 99 Y CA 1.586 59.524 58.100 -0.269 0.000 1.149 99 Y CB -0.716 37.766 38.460 0.037 0.000 0.976 99 Y HN 0.052 nan 8.280 nan 0.000 0.505 100 L N -0.059 121.080 121.223 -0.140 0.000 2.056 100 L HA -0.263 4.070 4.340 -0.013 0.000 0.207 100 L C 2.592 179.211 176.870 -0.419 0.000 1.078 100 L CA 1.590 56.264 54.840 -0.278 0.000 0.749 100 L CB -0.650 41.212 42.059 -0.329 0.000 0.901 100 L HN 0.307 nan 8.230 nan 0.000 0.433 101 Q N -0.218 119.364 119.800 -0.363 0.000 2.112 101 Q HA -0.294 4.038 4.340 -0.013 0.000 0.206 101 Q C 1.788 177.725 176.000 -0.104 0.000 0.987 101 Q CA 2.187 57.840 55.803 -0.249 0.000 0.858 101 Q CB -0.182 28.474 28.738 -0.137 0.000 0.905 101 Q HN 0.467 nan 8.270 nan 0.000 0.420 102 D N -0.097 120.234 120.400 -0.114 0.000 2.097 102 D HA -0.136 4.496 4.640 -0.013 0.000 0.195 102 D C 1.765 178.078 176.300 0.022 0.000 0.989 102 D CA 0.995 54.980 54.000 -0.025 0.000 0.827 102 D CB 0.211 41.016 40.800 0.008 0.000 0.966 102 D HN -0.027 nan 8.370 nan 0.000 0.456 103 K N -0.166 120.229 120.400 -0.009 0.000 2.097 103 K HA -0.085 4.228 4.320 -0.013 0.000 0.205 103 K C 1.960 178.772 176.600 0.353 0.000 1.050 103 K CA 0.498 56.892 56.287 0.179 0.000 0.938 103 K CB -0.579 31.977 32.500 0.094 0.000 0.718 103 K HN 0.247 nan 8.250 nan 0.000 0.442 104 F N 2.535 122.469 119.950 -0.027 0.000 2.269 104 F HA -0.128 4.392 4.527 -0.013 0.000 0.301 104 F C 2.238 177.944 175.800 -0.157 0.000 1.082 104 F CA 0.918 58.847 58.000 -0.120 0.000 1.360 104 F CB -0.426 38.497 39.000 -0.128 0.000 1.041 104 F HN 0.059 nan 8.300 nan 0.000 0.512 105 Q N 0.357 120.210 119.800 0.087 0.000 2.234 105 Q HA -0.192 4.140 4.340 -0.013 0.000 0.206 105 Q C 1.655 177.622 176.000 -0.056 0.000 0.980 105 Q CA 1.228 57.040 55.803 0.015 0.000 0.869 105 Q CB -0.628 28.132 28.738 0.036 0.000 0.912 105 Q HN 0.540 nan 8.270 nan 0.000 0.436 106 E N 0.506 120.651 120.200 -0.092 0.000 2.502 106 E HA 0.020 4.363 4.350 -0.013 0.000 0.194 106 E C 0.422 176.800 176.600 -0.370 0.000 1.062 106 E CA -0.161 56.161 56.400 -0.131 0.000 0.867 106 E CB 0.181 29.928 29.700 0.078 0.000 0.888 106 E HN 0.164 nan 8.360 nan 0.000 0.510 107 N N -0.009 118.378 118.700 -0.521 0.000 2.399 107 N HA 0.044 4.776 4.740 -0.013 0.000 0.284 107 N C 0.710 176.040 175.510 -0.299 0.000 1.025 107 N CA 0.427 53.152 53.050 -0.541 0.000 0.885 107 N CB 1.279 39.207 38.487 -0.931 0.000 1.339 107 N HN 0.024 nan 8.380 nan 0.000 0.487 108 E N 2.486 122.569 120.200 -0.194 0.000 2.086 108 E HA -0.292 4.050 4.350 -0.013 0.000 0.200 108 E C 1.450 177.988 176.600 -0.103 0.000 1.012 108 E CA 2.031 58.361 56.400 -0.116 0.000 0.812 108 E CB -0.634 29.016 29.700 -0.083 0.000 0.743 108 E HN 0.844 nan 8.360 nan 0.000 0.453 109 Q N -0.808 118.916 119.800 -0.128 0.000 2.049 109 Q HA 0.016 4.349 4.340 -0.013 0.000 0.198 109 Q C 2.512 178.454 176.000 -0.097 0.000 0.971 109 Q CA 1.096 56.842 55.803 -0.096 0.000 0.833 109 Q CB -0.096 28.585 28.738 -0.096 0.000 0.896 109 Q HN 0.625 nan 8.270 nan 0.000 0.434 110 L N 0.659 121.746 121.223 -0.226 0.000 2.141 110 L HA -0.156 4.176 4.340 -0.013 0.000 0.209 110 L C 2.924 179.759 176.870 -0.058 0.000 1.094 110 L CA 1.323 55.966 54.840 -0.327 0.000 0.763 110 L CB -0.892 40.603 42.059 -0.940 0.000 0.908 110 L HN 0.204 nan 8.230 nan 0.000 0.437 111 K N -0.252 120.110 120.400 -0.064 0.000 2.144 111 K HA -0.279 4.033 4.320 -0.013 0.000 0.209 111 K C 2.206 178.863 176.600 0.095 0.000 1.047 111 K CA 2.311 58.617 56.287 0.031 0.000 0.927 111 K CB -1.325 31.166 32.500 -0.015 0.000 0.716 111 K HN 0.300 nan 8.250 nan 0.000 0.454 112 S N -1.549 114.205 115.700 0.091 0.000 2.501 112 S HA 0.015 4.477 4.470 -0.013 0.000 0.220 112 S C 1.333 176.057 174.600 0.207 0.000 0.997 112 S CA 0.669 58.940 58.200 0.118 0.000 0.919 112 S CB -0.415 62.833 63.200 0.079 0.000 0.778 112 S HN 0.711 nan 8.310 nan 0.000 0.523 113 C N 1.480 120.959 119.300 0.299 0.000 2.884 113 C HA 0.316 4.768 4.460 -0.013 0.000 0.287 113 C C 2.236 177.542 174.990 0.527 0.000 1.310 113 C CA -0.306 58.998 59.018 0.478 0.000 1.725 113 C CB -1.109 26.998 27.740 0.612 0.000 2.060 113 C HN 0.627 nan 8.230 nan 0.000 0.618 114 V N 0.254 120.366 119.914 0.330 0.000 2.469 114 V HA -0.176 3.937 4.120 -0.013 0.000 0.251 114 V C 2.457 178.626 176.094 0.126 0.000 1.064 114 V CA 2.445 64.825 62.300 0.134 0.000 1.066 114 V CB -1.291 30.565 31.823 0.055 0.000 0.667 114 V HN 0.437 nan 8.190 nan 0.000 0.461 115 A N -0.527 122.391 122.820 0.163 0.000 2.125 115 A HA 0.029 4.342 4.320 -0.013 0.000 0.219 115 A C 1.830 179.434 177.584 0.033 0.000 1.156 115 A CA 1.714 53.781 52.037 0.050 0.000 0.671 115 A CB -0.875 18.099 19.000 -0.043 0.000 0.794 115 A HN 0.625 nan 8.150 nan 0.000 0.459 116 F N -0.461 119.683 119.950 0.323 0.000 2.765 116 F HA 0.318 4.837 4.527 -0.013 0.000 0.302 116 F C 0.538 176.648 175.800 0.517 0.000 1.111 116 F CA -0.323 57.925 58.000 0.412 0.000 1.359 116 F CB 0.005 39.165 39.000 0.267 0.000 1.097 116 F HN -0.012 nan 8.300 nan 0.000 0.577 117 I N 0.491 121.325 120.570 0.440 0.000 2.598 117 I HA -0.070 4.092 4.170 -0.013 0.000 0.284 117 I C 0.867 177.221 176.117 0.394 0.000 1.140 117 I CA 0.449 61.917 61.300 0.281 0.000 1.420 117 I CB -0.093 37.813 38.000 -0.156 0.000 1.387 117 I HN 0.286 nan 8.210 nan 0.000 0.553 118 H N 4.174 123.474 119.070 0.384 0.000 2.936 118 H HA -0.265 4.283 4.556 -0.013 0.000 0.276 118 H C -0.202 175.295 175.328 0.283 0.000 1.216 118 H CA 0.058 56.263 56.048 0.262 0.000 1.132 118 H CB -1.512 28.272 29.762 0.036 0.000 1.303 118 H HN 0.495 nan 8.280 nan 0.000 0.370 119 F N 0.949 121.148 119.950 0.415 0.000 2.590 119 F HA 0.301 4.821 4.527 -0.013 0.000 0.389 119 F C 1.438 177.293 175.800 0.091 0.000 1.049 119 F CA 1.191 59.352 58.000 0.268 0.000 1.199 119 F CB -0.183 39.050 39.000 0.389 0.000 1.058 119 F HN 0.466 nan 8.300 nan 0.000 0.556 120 A N 2.879 125.183 122.820 -0.859 0.000 3.100 120 A HA -0.305 4.008 4.320 -0.013 0.000 0.268 120 A C 0.673 177.792 177.584 -0.775 0.000 1.227 120 A CA 1.008 52.448 52.037 -0.995 0.000 0.967 120 A CB -2.779 15.287 19.000 -1.558 0.000 1.066 120 A HN 0.728 nan 8.150 nan 0.000 0.787 121 C N -0.421 118.462 119.300 -0.695 0.000 2.534 121 C HA 0.669 5.122 4.460 -0.013 0.000 0.385 121 C C 1.179 175.766 174.990 -0.672 0.000 1.264 121 C CA 0.477 58.966 59.018 -0.882 0.000 2.342 121 C CB 0.951 27.895 27.740 -1.328 0.000 2.564 121 C HN 0.698 nan 8.230 nan 0.000 0.603 122 T N 0.275 114.500 114.554 -0.548 0.000 2.945 122 T HA 0.198 4.541 4.350 -0.013 0.000 0.286 122 T C 1.189 175.734 174.700 -0.259 0.000 1.025 122 T CA -0.306 61.598 62.100 -0.328 0.000 1.039 122 T CB 1.237 69.929 68.868 -0.293 0.000 1.068 122 T HN 0.729 nan 8.240 nan 0.000 0.497 123 S N 1.409 116.996 115.700 -0.189 0.000 2.374 123 S HA -0.137 4.325 4.470 -0.013 0.000 0.227 123 S C 1.782 176.314 174.600 -0.113 0.000 1.037 123 S CA 1.609 59.724 58.200 -0.142 0.000 1.024 123 S CB -0.330 62.684 63.200 -0.311 0.000 0.861 123 S HN 0.792 nan 8.310 nan 0.000 0.456 124 E N 1.268 121.378 120.200 -0.150 0.000 2.268 124 E HA -0.105 4.238 4.350 -0.013 0.000 0.195 124 E C 1.396 177.909 176.600 -0.145 0.000 0.995 124 E CA 0.819 57.158 56.400 -0.101 0.000 0.836 124 E CB -0.253 29.389 29.700 -0.098 0.000 0.763 124 E HN 0.318 nan 8.360 nan 0.000 0.491 125 D N -0.048 120.158 120.400 -0.323 0.000 2.104 125 D HA -0.170 4.462 4.640 -0.013 0.000 0.194 125 D C 1.739 177.927 176.300 -0.186 0.000 0.994 125 D CA 1.043 54.702 54.000 -0.569 0.000 0.830 125 D CB -0.055 39.944 40.800 -1.336 0.000 0.959 125 D HN 0.253 nan 8.370 nan 0.000 0.452 126 I N 1.199 121.721 120.570 -0.080 0.000 2.233 126 I HA -0.157 4.005 4.170 -0.013 0.000 0.243 126 I C 1.933 178.125 176.117 0.125 0.000 1.093 126 I CA 0.843 62.227 61.300 0.140 0.000 1.380 126 I CB -1.222 36.856 38.000 0.130 0.000 1.067 126 I HN -0.013 nan 8.210 nan 0.000 0.413 127 N N 1.927 120.678 118.700 0.085 0.000 2.084 127 N HA -0.192 4.540 4.740 -0.013 0.000 0.190 127 N C 1.611 177.255 175.510 0.223 0.000 1.030 127 N CA 1.630 54.763 53.050 0.138 0.000 0.849 127 N CB -0.700 37.891 38.487 0.175 0.000 1.012 127 N HN 0.565 nan 8.380 nan 0.000 0.423 128 N N 1.229 120.039 118.700 0.183 0.000 2.188 128 N HA -0.133 4.599 4.740 -0.013 0.000 0.184 128 N C 1.733 177.359 175.510 0.193 0.000 1.018 128 N CA 0.787 53.960 53.050 0.206 0.000 0.858 128 N CB -0.536 38.023 38.487 0.121 0.000 0.989 128 N HN 0.090 nan 8.380 nan 0.000 0.426 129 L N 1.465 122.800 121.223 0.186 0.000 2.046 129 L HA -0.009 4.323 4.340 -0.013 0.000 0.208 129 L C 2.896 179.816 176.870 0.083 0.000 1.077 129 L CA 1.712 56.644 54.840 0.153 0.000 0.747 129 L CB -0.884 41.308 42.059 0.223 0.000 0.896 129 L HN 0.305 nan 8.230 nan 0.000 0.432 130 A N -1.495 121.368 122.820 0.071 0.000 1.883 130 A HA -0.273 4.040 4.320 -0.013 0.000 0.217 130 A C 2.197 179.682 177.584 -0.165 0.000 1.186 130 A CA 1.884 53.899 52.037 -0.037 0.000 0.624 130 A CB -1.053 17.900 19.000 -0.078 0.000 0.822 130 A HN 0.420 nan 8.150 nan 0.000 0.444 131 Y N -0.126 120.174 120.300 0.000 0.000 2.200 131 Y HA -0.067 4.478 4.550 -0.009 0.000 0.290 131 Y C 2.939 178.827 175.900 -0.022 0.000 1.137 131 Y CA 0.781 58.883 58.100 0.004 0.000 1.163 131 Y CB -0.656 37.838 38.460 0.057 0.000 0.988 131 Y HN 0.338 nan 8.280 nan 0.000 0.518 132 A N 0.388 123.296 122.820 0.145 0.000 1.883 132 A HA -0.121 4.191 4.320 -0.013 0.000 0.217 132 A C 1.446 179.011 177.584 -0.031 0.000 1.186 132 A CA 0.895 52.977 52.037 0.075 0.000 0.624 132 A CB -1.224 17.820 19.000 0.073 0.000 0.822 132 A HN 0.308 nan 8.150 nan 0.000 0.444 136 K N 1.511 121.849 120.400 -0.103 0.000 2.044 136 K HA -0.242 4.070 4.320 -0.013 0.000 0.210 136 K C 1.812 178.306 176.600 -0.175 0.000 1.049 136 K CA 2.111 58.339 56.287 -0.099 0.000 0.927 136 K CB 0.051 32.514 32.500 -0.063 0.000 0.713 136 K HN 0.294 nan 8.250 nan 0.000 0.443 137 Q N -0.400 119.250 119.800 -0.250 0.000 2.137 137 Q HA -0.014 4.318 4.340 -0.013 0.000 0.198 137 Q C 2.142 177.695 176.000 -0.746 0.000 0.960 137 Q CA 1.148 56.757 55.803 -0.323 0.000 0.847 137 Q CB -0.118 28.578 28.738 -0.070 0.000 0.915 137 Q HN 0.433 nan 8.270 nan 0.000 0.448 138 A N 1.198 123.455 122.820 -0.937 0.000 1.902 138 A HA -0.148 4.165 4.320 -0.013 0.000 0.217 138 A C 2.172 179.433 177.584 -0.539 0.000 1.181 138 A CA 1.082 52.520 52.037 -0.999 0.000 0.623 138 A CB -0.630 17.948 19.000 -0.703 0.000 0.818 138 A HN 0.274 nan 8.150 nan 0.000 0.443 139 I N -0.423 119.910 120.570 -0.395 0.000 2.202 139 I HA -0.249 3.913 4.170 -0.013 0.000 0.242 139 I C 2.989 179.019 176.117 -0.145 0.000 1.091 139 I CA 1.075 62.249 61.300 -0.210 0.000 1.368 139 I CB -0.350 37.587 38.000 -0.105 0.000 1.058 139 I HN 0.348 nan 8.210 nan 0.000 0.410 140 A N 0.088 122.815 122.820 -0.156 0.000 1.902 140 A HA -0.195 4.117 4.320 -0.013 0.000 0.217 140 A C 2.235 179.767 177.584 -0.086 0.000 1.181 140 A CA 1.399 53.380 52.037 -0.095 0.000 0.623 140 A CB -0.311 18.645 19.000 -0.073 0.000 0.818 140 A HN 0.424 nan 8.150 nan 0.000 0.443 141 Q N -1.127 118.584 119.800 -0.148 0.000 2.297 141 Q HA 0.119 4.451 4.340 -0.013 0.000 0.203 141 Q C 1.909 177.894 176.000 -0.025 0.000 0.931 141 Q CA 1.350 57.115 55.803 -0.063 0.000 0.885 141 Q CB -0.005 28.730 28.738 -0.006 0.000 0.991 141 Q HN 0.511 nan 8.270 nan 0.000 0.498 142 V N -0.160 119.707 119.914 -0.078 0.000 2.950 142 V HA 0.017 4.129 4.120 -0.013 0.000 0.231 142 V C 2.009 178.130 176.094 0.045 0.000 1.205 142 V CA 0.207 62.518 62.300 0.019 0.000 1.239 142 V CB 0.018 31.872 31.823 0.051 0.000 1.050 142 V HN 0.070 nan 8.190 nan 0.000 0.498 143 I N 0.577 121.155 120.570 0.012 0.000 2.162 143 I HA -0.145 4.018 4.170 -0.013 0.000 0.238 143 I C 2.585 178.747 176.117 0.075 0.000 1.076 143 I CA 1.616 62.986 61.300 0.117 0.000 1.353 143 I CB -1.189 36.904 38.000 0.155 0.000 1.063 143 I HN 0.379 nan 8.210 nan 0.000 0.408 144 Q N 1.305 121.118 119.800 0.022 0.000 2.061 144 Q HA -0.175 4.157 4.340 -0.013 0.000 0.204 144 Q C -0.479 175.514 176.000 -0.011 0.000 0.984 144 Q CA 2.097 57.900 55.803 0.000 0.000 0.846 144 Q CB -1.301 27.433 28.738 -0.007 0.000 0.902 144 Q HN 0.274 nan 8.270 nan 0.000 0.421 145 P HA -0.062 nan 4.420 nan 0.000 0.218 145 P C 1.141 178.449 177.300 0.013 0.000 1.149 145 P CA 1.679 64.786 63.100 0.010 0.000 0.817 145 P CB -0.203 31.513 31.700 0.027 0.000 0.785 146 T N -0.574 113.998 114.554 0.031 0.000 2.777 146 T HA -0.075 4.268 4.350 -0.013 0.000 0.266 146 T C 1.749 176.382 174.700 -0.111 0.000 1.040 146 T CA 1.028 63.148 62.100 0.034 0.000 1.141 146 T CB -0.876 68.072 68.868 0.134 0.000 0.868 146 T HN 0.067 nan 8.240 nan 0.000 0.444 147 I N 1.536 121.967 120.570 -0.231 0.000 2.208 147 I HA -0.202 3.960 4.170 -0.013 0.000 0.245 147 I C 2.905 178.917 176.117 -0.176 0.000 1.097 147 I CA 1.100 62.184 61.300 -0.360 0.000 1.363 147 I CB -0.486 37.323 38.000 -0.320 0.000 1.051 147 I HN 0.188 nan 8.210 nan 0.000 0.413 148 A N 0.488 123.253 122.820 -0.092 0.000 1.908 148 A HA -0.256 4.056 4.320 -0.013 0.000 0.218 148 A C 2.205 179.769 177.584 -0.034 0.000 1.181 148 A CA 1.933 53.942 52.037 -0.046 0.000 0.627 148 A CB -0.608 18.379 19.000 -0.022 0.000 0.818 148 A HN 0.470 nan 8.150 nan 0.000 0.445 149 E N -0.562 119.622 120.200 -0.027 0.000 2.077 149 E HA -0.090 4.252 4.350 -0.013 0.000 0.193 149 E C 0.539 177.129 176.600 -0.017 0.000 0.989 149 E CA 0.433 56.831 56.400 -0.003 0.000 0.800 149 E CB -0.193 29.526 29.700 0.031 0.000 0.746 149 E HN 0.476 nan 8.360 nan 0.000 0.452 153 S N 0.540 116.250 115.700 0.017 0.000 2.359 153 S HA -0.023 4.439 4.470 -0.013 0.000 0.224 153 S C 2.397 177.017 174.600 0.034 0.000 1.035 153 S CA 1.713 59.929 58.200 0.028 0.000 1.018 153 S CB -0.348 62.868 63.200 0.028 0.000 0.876 153 S HN 0.357 nan 8.310 nan 0.000 0.448 154 I N 0.944 121.508 120.570 -0.010 0.000 2.252 154 I HA -0.130 4.033 4.170 -0.013 0.000 0.245 154 I C 2.601 178.742 176.117 0.040 0.000 1.102 154 I CA 1.396 62.689 61.300 -0.012 0.000 1.385 154 I CB -0.888 36.994 38.000 -0.196 0.000 1.064 154 I HN 0.309 nan 8.210 nan 0.000 0.414 155 T N 1.601 116.183 114.554 0.046 0.000 2.720 155 T HA -0.156 4.186 4.350 -0.013 0.000 0.268 155 T C 1.977 176.721 174.700 0.073 0.000 1.037 155 T CA 1.354 63.508 62.100 0.090 0.000 1.144 155 T CB -0.354 68.621 68.868 0.177 0.000 0.864 155 T HN 0.244 nan 8.240 nan 0.000 0.444 156 L N 0.296 121.553 121.223 0.056 0.000 2.017 156 L HA -0.080 4.252 4.340 -0.013 0.000 0.208 156 L C 2.533 179.406 176.870 0.004 0.000 1.073 156 L CA 1.222 56.080 54.840 0.030 0.000 0.745 156 L CB -0.654 41.422 42.059 0.027 0.000 0.894 156 L HN 0.270 nan 8.230 nan 0.000 0.432 157 L N -0.516 120.733 121.223 0.043 0.000 2.012 157 L HA -0.167 4.166 4.340 -0.013 0.000 0.210 157 L C 2.713 179.629 176.870 0.078 0.000 1.073 157 L CA 1.503 56.389 54.840 0.076 0.000 0.748 157 L CB -1.283 40.897 42.059 0.201 0.000 0.891 157 L HN 0.328 nan 8.230 nan 0.000 0.431 158 G N -0.073 108.784 108.800 0.096 0.000 2.446 158 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.217 158 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.217 158 G C 1.695 176.613 174.900 0.030 0.000 1.168 158 G CA 0.526 45.671 45.100 0.076 0.000 0.771 158 G HN 0.157 nan 8.290 nan 0.000 0.551 159 K N 0.213 120.622 120.400 0.015 0.000 2.057 159 K HA -0.097 4.215 4.320 -0.013 0.000 0.207 159 K C 2.465 179.030 176.600 -0.059 0.000 1.049 159 K CA 1.275 57.565 56.287 0.004 0.000 0.931 159 K CB -0.502 32.011 32.500 0.022 0.000 0.714 159 K HN 0.507 nan 8.250 nan 0.000 0.440 160 Q N 0.145 119.847 119.800 -0.164 0.000 2.119 160 Q HA -0.139 4.193 4.340 -0.013 0.000 0.201 160 Q C 0.628 176.433 176.000 -0.326 0.000 0.972 160 Q CA 1.193 56.811 55.803 -0.308 0.000 0.847 160 Q CB 0.186 28.615 28.738 -0.515 0.000 0.903 160 Q HN 0.431 nan 8.270 nan 0.000 0.433 161 H N -1.285 117.809 119.070 0.039 0.000 2.488 161 H HA 0.303 4.852 4.556 -0.013 0.000 0.294 161 H C 1.126 176.447 175.328 -0.013 0.000 1.088 161 H CA 0.441 56.496 56.048 0.011 0.000 1.086 161 H CB 0.322 30.099 29.762 0.025 0.000 1.569 161 H HN 0.307 nan 8.280 nan 0.000 0.548 162 A N 1.444 124.295 122.820 0.050 0.000 1.948 162 A HA -0.203 4.109 4.320 -0.013 0.000 0.220 162 A C 1.812 179.402 177.584 0.010 0.000 1.177 162 A CA 2.068 54.121 52.037 0.026 0.000 0.636 162 A CB -0.084 18.926 19.000 0.017 0.000 0.815 162 A HN 0.428 nan 8.150 nan 0.000 0.449 163 D N -1.187 119.219 120.400 0.010 0.000 2.395 163 D HA 0.144 4.777 4.640 -0.013 0.000 0.213 163 D C -0.199 176.085 176.300 -0.027 0.000 1.110 163 D CA -0.149 53.846 54.000 -0.009 0.000 0.835 163 D CB -0.496 40.301 40.800 -0.005 0.000 0.965 163 D HN 0.090 nan 8.370 nan 0.000 0.505 164 V N 1.669 121.567 119.914 -0.028 0.000 2.352 164 V HA 0.481 4.593 4.120 -0.013 0.000 0.253 164 V C 1.253 177.265 176.094 -0.137 0.000 1.083 164 V CA -0.682 61.570 62.300 -0.081 0.000 0.993 164 V CB -0.264 31.502 31.823 -0.094 0.000 1.111 164 V HN 0.384 nan 8.190 nan 0.000 0.490 168 S N 3.321 119.026 115.700 0.008 0.000 2.603 168 S HA 0.672 5.134 4.470 -0.013 0.000 0.268 168 S C -0.348 174.268 174.600 0.026 0.000 1.317 168 S CA -0.561 57.654 58.200 0.025 0.000 1.012 168 S CB 0.784 63.976 63.200 -0.014 0.000 0.926 168 S HN 0.520 nan 8.310 nan 0.000 0.539 169 R N 1.303 121.819 120.500 0.028 0.000 2.483 169 R HA 0.405 4.737 4.340 -0.013 0.000 0.303 169 R C -0.927 175.325 176.300 -0.080 0.000 0.987 169 R CA -0.459 55.625 56.100 -0.026 0.000 0.881 169 R CB 1.751 32.056 30.300 0.007 0.000 1.177 169 R HN 0.735 nan 8.270 nan 0.000 0.451 170 T N -0.786 113.641 114.554 -0.211 0.000 2.829 170 T HA 0.224 4.567 4.350 -0.013 0.000 0.280 170 T C 0.165 174.493 174.700 -0.619 0.000 0.999 170 T CA -0.881 61.044 62.100 -0.291 0.000 0.983 170 T CB 0.914 69.630 68.868 -0.254 0.000 0.968 170 T HN 0.926 nan 8.240 nan 0.000 0.446 171 H N 0.268 119.349 119.070 0.017 0.000 2.636 171 H HA -0.169 4.379 4.556 -0.014 0.000 0.312 171 H C 1.249 176.586 175.328 0.014 0.000 1.106 171 H CA 0.931 56.987 56.048 0.013 0.000 1.139 171 H CB -2.281 27.489 29.762 0.013 0.000 1.423 171 H HN 1.965 nan 8.280 nan 0.000 0.407 172 G N -1.599 107.191 108.800 -0.017 0.000 2.179 172 G HA2 -0.328 3.625 3.960 -0.013 0.000 0.260 172 G HA3 -0.328 3.625 3.960 -0.013 0.000 0.260 172 G C 0.055 174.948 174.900 -0.013 0.000 0.977 172 G CA 0.398 45.499 45.100 0.002 0.000 0.641 172 G HN 0.877 nan 8.290 nan 0.000 0.533 173 Q N 0.005 119.756 119.800 -0.082 0.000 2.387 173 Q HA 0.505 4.838 4.340 -0.013 0.000 0.273 173 Q C -2.704 173.252 176.000 -0.072 0.000 1.089 173 Q CA -2.374 53.404 55.803 -0.041 0.000 0.824 173 Q CB 2.366 31.136 28.738 0.053 0.000 1.367 173 Q HN 0.043 nan 8.270 nan 0.000 0.443 174 P HA -0.068 nan 4.420 nan 0.000 0.261 174 P C -1.437 175.853 177.300 -0.016 0.000 1.165 174 P CA 0.690 63.792 63.100 0.002 0.000 0.759 174 P CB 0.440 32.157 31.700 0.029 0.000 0.772 175 A N 2.658 125.468 122.820 -0.016 0.000 2.569 175 A HA 0.627 4.940 4.320 -0.013 0.000 0.290 175 A C -0.455 177.128 177.584 -0.001 0.000 1.136 175 A CA -0.540 51.488 52.037 -0.015 0.000 0.710 175 A CB 0.382 19.348 19.000 -0.057 0.000 1.303 175 A HN 0.366 nan 8.150 nan 0.000 0.413 176 T N 3.463 118.023 114.554 0.011 0.000 2.723 176 T HA 0.185 4.527 4.350 -0.013 0.000 0.260 176 T C -2.244 172.399 174.700 -0.094 0.000 1.019 176 T CA 0.706 62.793 62.100 -0.022 0.000 1.155 176 T CB -0.542 68.285 68.868 -0.068 0.000 1.024 176 T HN 0.429 nan 8.240 nan 0.000 0.491 177 P HA 0.318 nan 4.420 nan 0.000 0.272 177 P C 0.167 177.369 177.300 -0.162 0.000 1.240 177 P CA -0.356 62.667 63.100 -0.128 0.000 0.791 177 P CB 0.722 32.353 31.700 -0.115 0.000 0.978 178 T N -1.336 113.142 114.554 -0.127 0.000 2.590 178 T HA 0.671 5.013 4.350 -0.013 0.000 0.282 178 T C -0.725 173.906 174.700 -0.115 0.000 0.989 178 T CA -0.253 61.778 62.100 -0.116 0.000 1.091 178 T CB 0.611 69.428 68.868 -0.084 0.000 1.460 178 T HN 0.525 nan 8.240 nan 0.000 0.499 182 K N 1.368 121.765 120.400 -0.005 0.000 2.057 182 K HA 0.016 4.328 4.320 -0.013 0.000 0.207 182 K C 2.090 178.679 176.600 -0.019 0.000 1.049 182 K CA 1.888 58.155 56.287 -0.032 0.000 0.931 182 K CB -0.096 32.378 32.500 -0.044 0.000 0.714 182 K HN 0.199 nan 8.250 nan 0.000 0.440 183 E N 0.500 120.713 120.200 0.021 0.000 2.153 183 E HA -0.137 4.205 4.350 -0.013 0.000 0.194 183 E C 2.062 178.815 176.600 0.255 0.000 0.988 183 E CA 1.057 57.516 56.400 0.098 0.000 0.811 183 E CB -0.196 29.575 29.700 0.119 0.000 0.746 183 E HN 0.373 nan 8.360 nan 0.000 0.466 184 L N -0.105 121.274 121.223 0.260 0.000 2.044 184 L HA -0.098 4.234 4.340 -0.013 0.000 0.205 184 L C 2.511 179.506 176.870 0.208 0.000 1.075 184 L CA 0.537 55.606 54.840 0.382 0.000 0.747 184 L CB -0.476 41.763 42.059 0.300 0.000 0.903 184 L HN -0.039 nan 8.230 nan 0.000 0.435 185 V N 0.551 120.448 119.914 -0.028 0.000 2.392 185 V HA -0.291 3.822 4.120 -0.013 0.000 0.249 185 V C 2.260 178.138 176.094 -0.360 0.000 1.059 185 V CA 1.692 63.783 62.300 -0.348 0.000 1.051 185 V CB -0.713 30.818 31.823 -0.487 0.000 0.658 185 V HN 0.495 nan 8.190 nan 0.000 0.455 186 N N 0.083 118.665 118.700 -0.198 0.000 2.091 186 N HA -0.201 4.531 4.740 -0.013 0.000 0.193 186 N C 1.610 176.976 175.510 -0.240 0.000 1.021 186 N CA 1.776 54.681 53.050 -0.242 0.000 0.862 186 N CB -0.542 37.761 38.487 -0.307 0.000 1.018 186 N HN 0.514 nan 8.380 nan 0.000 0.429 187 F N 0.564 120.496 119.950 -0.030 0.000 2.146 187 F HA -0.076 4.442 4.527 -0.016 0.000 0.298 187 F C 2.381 178.144 175.800 -0.061 0.000 1.096 187 F CA 0.538 58.533 58.000 -0.008 0.000 1.275 187 F CB -0.681 38.346 39.000 0.045 0.000 1.008 187 F HN -0.158 nan 8.300 nan 0.000 0.480 188 V N 0.004 119.950 119.914 0.053 0.000 2.358 188 V HA -0.283 3.829 4.120 -0.013 0.000 0.246 188 V C 2.601 178.772 176.094 0.128 0.000 1.047 188 V CA 1.612 63.940 62.300 0.046 0.000 1.035 188 V CB -1.468 30.365 31.823 0.015 0.000 0.658 188 V HN 0.358 nan 8.190 nan 0.000 0.452 189 A N 0.370 123.206 122.820 0.027 0.000 1.908 189 A HA -0.263 4.050 4.320 -0.013 0.000 0.218 189 A C 2.392 180.038 177.584 0.104 0.000 1.181 189 A CA 2.084 54.228 52.037 0.178 0.000 0.627 189 A CB -0.498 18.555 19.000 0.088 0.000 0.818 189 A HN 0.547 nan 8.150 nan 0.000 0.445 190 R N -0.701 119.826 120.500 0.045 0.000 2.092 190 R HA 0.045 4.377 4.340 -0.013 0.000 0.231 190 R C 1.930 178.265 176.300 0.058 0.000 1.119 190 R CA 1.254 57.378 56.100 0.040 0.000 0.970 190 R CB -0.431 29.885 30.300 0.027 0.000 0.864 190 R HN 0.495 nan 8.270 nan 0.000 0.440 191 L N 0.735 122.000 121.223 0.071 0.000 2.217 191 L HA -0.123 4.209 4.340 -0.013 0.000 0.211 191 L C 2.148 179.045 176.870 0.045 0.000 1.107 191 L CA 1.155 56.025 54.840 0.050 0.000 0.783 191 L CB -0.256 41.822 42.059 0.033 0.000 0.919 191 L HN 0.128 nan 8.230 nan 0.000 0.442 192 K N 0.032 120.475 120.400 0.072 0.000 2.020 192 K HA -0.267 4.045 4.320 -0.013 0.000 0.212 192 K C 2.236 178.852 176.600 0.028 0.000 1.050 192 K CA 1.767 58.087 56.287 0.055 0.000 0.929 192 K CB -0.228 32.315 32.500 0.072 0.000 0.714 192 K HN 0.191 nan 8.250 nan 0.000 0.443 193 R N 0.683 121.200 120.500 0.029 0.000 2.070 193 R HA -0.095 4.238 4.340 -0.013 0.000 0.232 193 R C -0.859 175.448 176.300 0.012 0.000 1.138 193 R CA 1.709 57.820 56.100 0.017 0.000 0.936 193 R CB -0.979 29.331 30.300 0.017 0.000 0.839 193 R HN 0.137 nan 8.270 nan 0.000 0.429 194 P HA -0.149 nan 4.420 nan 0.000 0.219 194 P C 0.840 178.142 177.300 0.003 0.000 1.150 194 P CA 1.217 64.320 63.100 0.006 0.000 0.814 194 P CB -0.012 31.692 31.700 0.006 0.000 0.787 195 Q N 1.027 120.828 119.800 0.001 0.000 2.061 195 Q HA -0.218 4.114 4.340 -0.013 0.000 0.204 195 Q C 2.530 178.529 176.000 -0.002 0.000 0.984 195 Q CA 1.990 57.789 55.803 -0.006 0.000 0.846 195 Q CB -1.038 27.693 28.738 -0.012 0.000 0.902 195 Q HN 0.227 nan 8.270 nan 0.000 0.421 196 Q N -0.597 119.203 119.800 0.001 0.000 2.084 196 Q HA -0.231 4.102 4.340 -0.013 0.000 0.202 196 Q C 2.148 178.150 176.000 0.003 0.000 0.978 196 Q CA 1.674 57.477 55.803 0.000 0.000 0.844 196 Q CB -0.042 28.696 28.738 -0.000 0.000 0.898 196 Q HN 0.588 nan 8.270 nan 0.000 0.426 197 Q N 0.028 119.831 119.800 0.005 0.000 2.096 197 Q HA -0.199 4.134 4.340 -0.013 0.000 0.204 197 Q C 2.173 178.179 176.000 0.010 0.000 0.982 197 Q CA 1.407 57.214 55.803 0.007 0.000 0.850 197 Q CB -0.171 28.570 28.738 0.005 0.000 0.901 197 Q HN 0.337 nan 8.270 nan 0.000 0.422 198 L N 0.659 121.889 121.223 0.011 0.000 2.012 198 L HA -0.169 4.164 4.340 -0.013 0.000 0.210 198 L C 2.184 179.065 176.870 0.018 0.000 1.073 198 L CA 2.142 56.994 54.840 0.021 0.000 0.748 198 L CB -0.795 41.280 42.059 0.026 0.000 0.891 198 L HN 0.145 nan 8.230 nan 0.000 0.431 199 A N -0.937 121.888 122.820 0.009 0.000 1.902 199 A HA -0.225 4.087 4.320 -0.013 0.000 0.217 199 A C 2.164 179.751 177.584 0.005 0.000 1.181 199 A CA 1.930 53.969 52.037 0.003 0.000 0.623 199 A CB -0.600 18.399 19.000 -0.001 0.000 0.818 199 A HN 0.631 nan 8.150 nan 0.000 0.443 200 E N -0.254 119.951 120.200 0.008 0.000 2.299 200 E HA 0.066 4.408 4.350 -0.013 0.000 0.193 200 E C -0.177 176.432 176.600 0.015 0.000 0.998 200 E CA -0.001 56.404 56.400 0.010 0.000 0.851 200 E CB -0.006 29.699 29.700 0.008 0.000 0.795 200 E HN 0.367 nan 8.360 nan 0.000 0.492 201 V N 2.966 122.892 119.914 0.019 0.000 2.493 201 V HA -0.055 4.057 4.120 -0.013 0.000 0.292 201 V C 0.326 176.437 176.094 0.028 0.000 1.016 201 V CA 0.417 62.733 62.300 0.026 0.000 1.097 201 V CB 0.015 31.859 31.823 0.035 0.000 0.947 201 V HN 0.176 nan 8.190 nan 0.000 0.479 202 L N 6.137 127.378 121.223 0.030 0.000 2.281 202 L HA 0.358 4.691 4.340 -0.013 0.000 0.285 202 L C 0.058 176.952 176.870 0.041 0.000 1.074 202 L CA -0.501 54.359 54.840 0.032 0.000 0.817 202 L CB 0.866 42.947 42.059 0.036 0.000 1.168 202 L HN 0.453 nan 8.230 nan 0.000 0.434 203 I N 5.231 125.825 120.570 0.040 0.000 2.452 203 I HA 0.171 4.333 4.170 -0.013 0.000 0.287 203 I C -1.971 174.180 176.117 0.057 0.000 1.079 203 I CA -2.300 59.032 61.300 0.053 0.000 1.387 203 I CB 0.326 38.358 38.000 0.053 0.000 1.404 203 I HN 0.242 nan 8.210 nan 0.000 0.522 204 P HA 0.271 nan 4.420 nan 0.000 0.268 204 P C -0.701 176.633 177.300 0.056 0.000 1.205 204 P CA -0.009 63.121 63.100 0.050 0.000 0.771 204 P CB 0.862 32.582 31.700 0.035 0.000 0.858 205 A N 2.299 125.151 122.820 0.053 0.000 2.594 205 A HA 0.714 5.027 4.320 -0.013 0.000 0.295 205 A C -1.135 176.480 177.584 0.053 0.000 1.071 205 A CA -0.633 51.449 52.037 0.075 0.000 0.685 205 A CB 1.483 20.547 19.000 0.107 0.000 1.285 205 A HN 0.497 nan 8.150 nan 0.000 0.405 206 K N -0.626 119.809 120.400 0.060 0.000 2.400 206 K HA 0.887 5.199 4.320 -0.013 0.000 0.246 206 K C -1.470 175.272 176.600 0.237 0.000 0.995 206 K CA -0.599 55.691 56.287 0.004 0.000 0.840 206 K CB 1.569 33.974 32.500 -0.159 0.000 1.293 206 K HN 0.684 nan 8.250 nan 0.000 0.445 207 F N 2.395 122.394 119.950 0.083 0.000 3.483 207 F HA 0.273 4.792 4.527 -0.013 0.000 0.393 207 F C -1.292 174.492 175.800 -0.027 0.000 1.240 207 F CA -0.254 57.797 58.000 0.085 0.000 1.320 207 F CB 1.184 40.370 39.000 0.310 0.000 1.965 207 F HN 0.889 nan 8.300 nan 0.000 0.715 208 N N 2.028 120.472 118.700 -0.426 0.000 2.127 208 N HA 0.423 5.155 4.740 -0.013 0.000 0.229 208 N C 0.174 175.227 175.510 -0.763 0.000 1.374 208 N CA 0.121 52.617 53.050 -0.923 0.000 0.763 208 N CB 0.405 38.184 38.487 -1.182 0.000 1.269 208 N HN 0.869 nan 8.380 nan 0.000 0.516 209 G N 0.358 108.883 108.800 -0.458 0.000 2.698 209 G HA2 0.105 4.058 3.960 -0.013 0.000 0.225 209 G HA3 0.105 4.058 3.960 -0.013 0.000 0.225 209 G C 0.882 175.604 174.900 -0.296 0.000 1.345 209 G CA 0.254 45.191 45.100 -0.271 0.000 0.871 209 G HN 0.932 nan 8.290 nan 0.000 0.540 210 A N -1.170 121.516 122.820 -0.223 0.000 1.917 210 A HA 0.184 4.497 4.320 -0.013 0.000 0.219 210 A C 2.425 179.908 177.584 -0.167 0.000 1.182 210 A CA 4.567 56.493 52.037 -0.186 0.000 0.633 210 A CB -0.570 18.345 19.000 -0.141 0.000 0.819 210 A HN 2.419 nan 8.150 nan 0.000 0.448 211 V N -6.414 113.400 119.914 -0.168 0.000 3.329 211 V HA 0.637 4.749 4.120 -0.013 0.000 0.317 211 V C 0.955 176.951 176.094 -0.164 0.000 1.495 211 V CA 0.591 62.808 62.300 -0.139 0.000 1.105 211 V CB -0.434 31.334 31.823 -0.093 0.000 0.985 211 V HN 1.661 nan 8.190 nan 0.000 0.475 212 G N 1.593 110.243 108.800 -0.249 0.000 2.179 212 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.220 212 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.220 212 G C 0.266 174.951 174.900 -0.357 0.000 0.990 212 G CA 0.307 45.219 45.100 -0.313 0.000 0.646 212 G HN 0.510 nan 8.290 nan 0.000 0.517 213 N N 0.034 118.576 118.700 -0.264 0.000 2.204 213 N HA 0.279 5.011 4.740 -0.013 0.000 0.219 213 N C 0.419 175.967 175.510 0.064 0.000 1.151 213 N CA 0.061 53.070 53.050 -0.069 0.000 0.867 213 N CB -0.062 38.422 38.487 -0.006 0.000 1.043 213 N HN 0.557 nan 8.380 nan 0.000 0.516 214 Y N -0.285 119.903 120.300 -0.187 0.000 3.721 214 Y HA -0.323 4.220 4.550 -0.012 0.000 0.218 214 Y C 1.088 176.951 175.900 -0.062 0.000 1.188 214 Y CA 0.185 58.093 58.100 -0.320 0.000 1.607 214 Y CB -2.788 35.472 38.460 -0.333 0.000 1.496 214 Y HN 0.145 nan 8.280 nan 0.000 0.626 215 N N 0.500 119.241 118.700 0.068 0.000 2.043 215 N HA -0.162 4.570 4.740 -0.013 0.000 0.193 215 N C 2.063 177.601 175.510 0.047 0.000 1.037 215 N CA 1.710 54.793 53.050 0.055 0.000 0.851 215 N CB -0.406 38.081 38.487 0.000 0.000 1.027 215 N HN 0.579 nan 8.380 nan 0.000 0.422 216 A N 0.529 123.352 122.820 0.005 0.000 1.930 216 A HA -0.121 4.191 4.320 -0.013 0.000 0.217 216 A C 1.671 179.152 177.584 -0.171 0.000 1.175 216 A CA 1.335 53.294 52.037 -0.131 0.000 0.627 216 A CB -0.854 17.979 19.000 -0.279 0.000 0.815 216 A HN 0.356 nan 8.150 nan 0.000 0.443 217 H N -0.335 118.540 119.070 -0.325 0.000 2.289 217 H HA -0.112 4.436 4.556 -0.013 0.000 0.296 217 H C 2.012 177.301 175.328 -0.064 0.000 1.091 217 H CA 1.777 57.497 56.048 -0.547 0.000 1.274 217 H CB -0.761 28.230 29.762 -1.286 0.000 1.364 217 H HN 0.229 nan 8.280 nan 0.000 0.490 218 V N 0.718 120.743 119.914 0.186 0.000 2.515 218 V HA -0.212 3.900 4.120 -0.013 0.000 0.250 218 V C 2.561 178.784 176.094 0.215 0.000 1.058 218 V CA 1.398 63.876 62.300 0.296 0.000 1.064 218 V CB -1.064 30.895 31.823 0.227 0.000 0.675 218 V HN 0.601 nan 8.190 nan 0.000 0.461 219 A N 0.111 123.005 122.820 0.123 0.000 1.902 219 A HA -0.109 4.203 4.320 -0.013 0.000 0.217 219 A C 2.366 179.997 177.584 0.079 0.000 1.181 219 A CA 2.230 54.310 52.037 0.071 0.000 0.623 219 A CB -0.619 18.389 19.000 0.012 0.000 0.818 219 A HN 0.562 nan 8.150 nan 0.000 0.443 220 A N -2.702 120.190 122.820 0.120 0.000 1.943 220 A HA 0.296 4.608 4.320 -0.013 0.000 0.213 220 A C 0.616 178.200 177.584 -0.001 0.000 1.181 220 A CA 0.681 52.770 52.037 0.086 0.000 0.653 220 A CB -0.096 19.046 19.000 0.236 0.000 0.833 220 A HN 0.480 nan 8.150 nan 0.000 0.451 221 Y N -1.045 119.509 120.300 0.424 0.000 2.584 221 Y HA 0.327 4.869 4.550 -0.013 0.000 0.358 221 Y C -2.129 174.023 175.900 0.420 0.000 1.028 221 Y CA -2.059 56.307 58.100 0.444 0.000 1.148 221 Y CB 1.120 39.956 38.460 0.627 0.000 1.126 221 Y HN 0.190 nan 8.280 nan 0.000 0.658 222 P HA -0.202 nan 4.420 nan 0.000 0.221 222 P C 1.313 178.732 177.300 0.199 0.000 1.145 222 P CA 1.482 64.736 63.100 0.256 0.000 0.795 222 P CB 0.426 32.216 31.700 0.151 0.000 0.775 223 E N -0.601 119.706 120.200 0.179 0.000 2.442 223 E HA 0.015 4.357 4.350 -0.013 0.000 0.195 223 E C 0.270 176.856 176.600 -0.023 0.000 1.030 223 E CA 0.336 56.783 56.400 0.078 0.000 0.869 223 E CB -0.424 29.321 29.700 0.074 0.000 0.857 223 E HN 0.025 nan 8.360 nan 0.000 0.505 224 V N 2.906 122.762 119.914 -0.097 0.000 2.546 224 V HA 0.034 4.146 4.120 -0.013 0.000 0.284 224 V C 0.157 175.948 176.094 -0.506 0.000 1.050 224 V CA -0.487 61.525 62.300 -0.479 0.000 0.981 224 V CB 1.356 32.531 31.823 -1.079 0.000 0.990 224 V HN 0.082 nan 8.190 nan 0.000 0.474 225 D N 3.804 123.970 120.400 -0.391 0.000 2.455 225 D HA 0.046 4.678 4.640 -0.013 0.000 0.234 225 D C 0.636 176.790 176.300 -0.245 0.000 1.224 225 D CA 0.023 53.881 54.000 -0.236 0.000 0.999 225 D CB 0.181 40.890 40.800 -0.150 0.000 1.072 225 D HN 0.577 nan 8.370 nan 0.000 0.514 226 W N 2.382 123.632 121.300 -0.083 0.000 2.388 226 W HA -0.074 4.578 4.660 -0.013 0.000 0.294 226 W C 2.374 178.769 176.519 -0.206 0.000 1.212 226 W CA 0.101 57.389 57.345 -0.095 0.000 1.271 226 W CB 0.044 29.426 29.460 -0.130 0.000 1.126 226 W HN 0.299 nan 8.180 nan 0.000 0.535 227 R N 0.502 120.881 120.500 -0.202 0.000 2.081 227 R HA -0.163 4.169 4.340 -0.013 0.000 0.235 227 R C 2.097 178.379 176.300 -0.029 0.000 1.131 227 R CA 1.634 57.637 56.100 -0.162 0.000 0.960 227 R CB -0.476 29.734 30.300 -0.150 0.000 0.856 227 R HN 0.145 nan 8.270 nan 0.000 0.436 228 K N -0.028 120.348 120.400 -0.041 0.000 2.025 228 K HA -0.216 4.096 4.320 -0.013 0.000 0.207 228 K C 2.033 178.605 176.600 -0.047 0.000 1.049 228 K CA 1.713 57.961 56.287 -0.065 0.000 0.933 228 K CB -0.131 32.327 32.500 -0.070 0.000 0.714 228 K HN 0.235 nan 8.250 nan 0.000 0.438 229 H N -0.156 118.879 119.070 -0.060 0.000 2.319 229 H HA -0.151 4.397 4.556 -0.013 0.000 0.299 229 H C 1.936 177.357 175.328 0.156 0.000 1.092 229 H CA 2.523 58.574 56.048 0.006 0.000 1.302 229 H CB -0.196 29.556 29.762 -0.017 0.000 1.373 229 H HN 0.297 nan 8.280 nan 0.000 0.497 230 C N 0.476 120.042 119.300 0.443 0.000 2.457 230 C HA 0.123 4.576 4.460 -0.013 0.000 0.278 230 C C 3.098 178.007 174.990 -0.135 0.000 1.309 230 C CA 0.626 59.950 59.018 0.511 0.000 1.735 230 C CB -1.168 27.093 27.740 0.868 0.000 1.992 230 C HN 0.797 nan 8.230 nan 0.000 0.493 231 A N 1.972 124.308 122.820 -0.806 0.000 1.873 231 A HA -0.228 4.085 4.320 -0.013 0.000 0.218 231 A C 1.870 179.149 177.584 -0.508 0.000 1.193 231 A CA 2.300 53.505 52.037 -1.385 0.000 0.629 231 A CB -0.700 17.744 19.000 -0.928 0.000 0.826 231 A HN 0.632 nan 8.150 nan 0.000 0.447 232 N N -1.030 117.506 118.700 -0.273 0.000 2.166 232 N HA -0.129 4.604 4.740 -0.013 0.000 0.186 232 N C 1.375 176.834 175.510 -0.085 0.000 1.019 232 N CA 1.449 54.403 53.050 -0.160 0.000 0.856 232 N CB -0.658 37.735 38.487 -0.157 0.000 0.993 232 N HN 0.527 nan 8.380 nan 0.000 0.426 233 F N 1.733 121.558 119.950 -0.209 0.000 2.069 233 F HA -0.148 4.371 4.527 -0.012 0.000 0.298 233 F C 2.110 177.868 175.800 -0.071 0.000 1.113 233 F CA 1.073 58.994 58.000 -0.130 0.000 1.214 233 F CB -0.621 38.360 39.000 -0.033 0.000 0.978 233 F HN -0.192 nan 8.300 nan 0.000 0.474 234 V N 0.413 120.203 119.914 -0.206 0.000 2.358 234 V HA -0.276 3.836 4.120 -0.013 0.000 0.246 234 V C 2.615 178.631 176.094 -0.129 0.000 1.047 234 V CA 2.323 64.498 62.300 -0.210 0.000 1.035 234 V CB -1.284 30.671 31.823 0.219 0.000 0.658 234 V HN 0.639 nan 8.190 nan 0.000 0.452 235 T N -1.188 113.318 114.554 -0.080 0.000 2.867 235 T HA -0.180 4.162 4.350 -0.013 0.000 0.268 235 T C 2.018 176.677 174.700 -0.068 0.000 1.057 235 T CA 1.565 63.639 62.100 -0.043 0.000 1.136 235 T CB -0.610 68.238 68.868 -0.033 0.000 0.874 235 T HN 0.595 nan 8.240 nan 0.000 0.466 236 S N 1.865 117.506 115.700 -0.099 0.000 2.419 236 S HA -0.002 4.461 4.470 -0.013 0.000 0.235 236 S C 1.845 176.389 174.600 -0.094 0.000 1.019 236 S CA 0.863 59.012 58.200 -0.085 0.000 0.982 236 S CB -0.953 62.206 63.200 -0.068 0.000 0.789 236 S HN 0.608 nan 8.310 nan 0.000 0.490 237 L N 0.799 121.933 121.223 -0.147 0.000 2.591 237 L HA 0.332 4.664 4.340 -0.013 0.000 0.228 237 L C 1.735 178.568 176.870 -0.061 0.000 1.133 237 L CA 0.302 55.068 54.840 -0.123 0.000 0.880 237 L CB -0.551 41.381 42.059 -0.211 0.000 1.033 237 L HN 0.592 nan 8.230 nan 0.000 0.450 238 G N 0.513 109.286 108.800 -0.045 0.000 2.137 238 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.237 238 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.237 238 G C -0.051 174.846 174.900 -0.006 0.000 1.002 238 G CA -0.054 45.035 45.100 -0.018 0.000 0.702 238 G HN 0.223 nan 8.290 nan 0.000 0.515 239 L N -0.354 120.866 121.223 -0.004 0.000 2.298 239 L HA 0.796 5.129 4.340 -0.013 0.000 0.268 239 L C 0.775 177.682 176.870 0.061 0.000 1.010 239 L CA -0.971 53.883 54.840 0.023 0.000 0.812 239 L CB 1.943 44.013 42.059 0.018 0.000 1.331 239 L HN 0.127 nan 8.230 nan 0.000 0.450 240 S N 0.583 116.331 115.700 0.079 0.000 2.404 240 S HA 0.323 4.786 4.470 -0.013 0.000 0.309 240 S C -0.598 174.097 174.600 0.159 0.000 1.076 240 S CA -0.584 57.681 58.200 0.107 0.000 1.095 240 S CB -0.161 63.084 63.200 0.074 0.000 0.972 240 S HN 0.326 nan 8.310 nan 0.000 0.484 241 F N 6.175 126.153 119.950 0.046 0.000 2.541 241 F HA 0.319 4.839 4.527 -0.011 0.000 0.378 241 F C 0.424 176.274 175.800 0.083 0.000 1.068 241 F CA -0.257 57.785 58.000 0.071 0.000 1.199 241 F CB 0.349 39.398 39.000 0.083 0.000 1.091 241 F HN 0.507 nan 8.300 nan 0.000 0.555 242 N N 4.888 123.287 118.700 -0.502 0.000 2.439 242 N HA 0.314 5.047 4.740 -0.013 0.000 0.249 242 N C 0.359 175.370 175.510 -0.831 0.000 1.003 242 N CA 0.256 53.037 53.050 -0.449 0.000 0.942 242 N CB 1.544 39.891 38.487 -0.234 0.000 1.115 242 N HN 0.773 nan 8.380 nan 0.000 0.505 243 A N 3.780 126.285 122.820 -0.526 0.000 2.119 243 A HA 0.003 4.315 4.320 -0.013 0.000 0.216 243 A C -0.196 177.073 177.584 -0.524 0.000 1.152 243 A CA 0.908 52.676 52.037 -0.449 0.000 0.708 243 A CB -0.110 18.828 19.000 -0.103 0.000 0.805 243 A HN 0.655 nan 8.150 nan 0.000 0.460 244 Y N 0.485 120.700 120.300 -0.142 0.000 2.555 244 Y HA 0.469 5.011 4.550 -0.013 0.000 0.326 244 Y C 0.451 176.280 175.900 -0.118 0.000 0.984 244 Y CA -0.110 57.939 58.100 -0.085 0.000 1.298 244 Y CB 1.388 39.819 38.460 -0.048 0.000 1.094 244 Y HN 0.203 nan 8.280 nan 0.000 0.500 245 T N -2.174 112.338 114.554 -0.069 0.000 2.816 245 T HA 0.640 4.983 4.350 -0.013 0.000 0.299 245 T C 0.264 174.900 174.700 -0.107 0.000 1.230 245 T CA -0.448 61.593 62.100 -0.099 0.000 1.007 245 T CB 1.726 70.496 68.868 -0.163 0.000 1.289 245 T HN 0.373 nan 8.240 nan 0.000 0.508 246 T N -1.048 113.440 114.554 -0.110 0.000 3.204 246 T HA 0.266 4.608 4.350 -0.013 0.000 0.312 246 T C 1.501 176.115 174.700 -0.144 0.000 1.254 246 T CA 0.248 62.283 62.100 -0.108 0.000 0.913 246 T CB -0.357 68.460 68.868 -0.085 0.000 2.143 246 T HN 0.789 nan 8.240 nan 0.000 0.569 247 Q N 0.175 119.898 119.800 -0.128 0.000 2.152 247 Q HA -0.065 4.267 4.340 -0.013 0.000 0.206 247 Q C 0.883 176.794 176.000 -0.148 0.000 0.985 247 Q CA 1.242 56.960 55.803 -0.142 0.000 0.863 247 Q CB -0.627 28.046 28.738 -0.108 0.000 0.904 247 Q HN 0.741 nan 8.270 nan 0.000 0.422 248 I N -1.990 118.494 120.570 -0.144 0.000 2.676 248 I HA 0.368 4.530 4.170 -0.013 0.000 0.309 248 I C -0.085 175.895 176.117 -0.227 0.000 0.990 248 I CA -1.105 60.090 61.300 -0.175 0.000 1.168 248 I CB 1.279 39.154 38.000 -0.207 0.000 1.343 248 I HN -0.158 nan 8.210 nan 0.000 0.482 249 E N 5.362 125.418 120.200 -0.240 0.000 2.344 249 E HA 0.147 4.490 4.350 -0.013 0.000 0.270 249 E C -1.865 174.437 176.600 -0.496 0.000 1.021 249 E CA -1.810 54.438 56.400 -0.252 0.000 0.887 249 E CB 1.226 30.851 29.700 -0.124 0.000 0.997 249 E HN 0.451 nan 8.360 nan 0.000 0.429 250 P HA -0.073 nan 4.420 nan 0.000 0.242 250 P C -0.471 176.683 177.300 -0.243 0.000 1.197 250 P CA 0.592 63.504 63.100 -0.314 0.000 0.765 250 P CB 0.121 31.739 31.700 -0.136 0.000 0.936 251 H N -1.831 117.222 119.070 -0.027 0.000 3.109 251 H HA -0.117 4.431 4.556 -0.012 0.000 0.245 251 H C 0.679 176.001 175.328 -0.009 0.000 1.187 251 H CA 0.752 56.784 56.048 -0.026 0.000 1.136 251 H CB -2.768 26.965 29.762 -0.048 0.000 1.243 251 H HN 0.311 nan 8.280 nan 0.000 0.328 252 D N 0.378 120.822 120.400 0.073 0.000 2.219 252 D HA -0.033 4.599 4.640 -0.013 0.000 0.205 252 D C 2.272 178.606 176.300 0.056 0.000 0.970 252 D CA 1.206 55.238 54.000 0.052 0.000 0.851 252 D CB -0.345 40.468 40.800 0.022 0.000 0.943 252 D HN 0.616 nan 8.370 nan 0.000 0.488 253 G N 1.301 110.138 108.800 0.062 0.000 2.402 253 G HA2 -0.186 3.766 3.960 -0.013 0.000 0.216 253 G HA3 -0.186 3.766 3.960 -0.013 0.000 0.216 253 G C 1.802 176.751 174.900 0.082 0.000 1.162 253 G CA 0.126 45.265 45.100 0.065 0.000 0.777 253 G HN 0.238 nan 8.290 nan 0.000 0.539 254 I N 1.371 122.001 120.570 0.100 0.000 2.226 254 I HA -0.201 3.961 4.170 -0.013 0.000 0.245 254 I C 3.295 179.472 176.117 0.100 0.000 1.100 254 I CA 0.965 62.325 61.300 0.098 0.000 1.374 254 I CB -0.250 37.772 38.000 0.037 0.000 1.057 254 I HN 0.254 nan 8.210 nan 0.000 0.413 255 A N 0.375 123.248 122.820 0.088 0.000 1.877 255 A HA -0.276 4.036 4.320 -0.013 0.000 0.216 255 A C 2.317 179.929 177.584 0.046 0.000 1.186 255 A CA 1.993 54.076 52.037 0.076 0.000 0.620 255 A CB -0.674 18.361 19.000 0.059 0.000 0.822 255 A HN 0.492 nan 8.150 nan 0.000 0.443 256 E N -0.260 119.963 120.200 0.039 0.000 2.058 256 E HA -0.156 4.186 4.350 -0.013 0.000 0.194 256 E C 1.919 178.521 176.600 0.003 0.000 0.997 256 E CA 1.630 58.041 56.400 0.020 0.000 0.801 256 E CB -0.167 29.548 29.700 0.026 0.000 0.746 256 E HN 0.307 nan 8.360 nan 0.000 0.450 257 V N 0.691 120.619 119.914 0.024 0.000 2.332 257 V HA -0.271 3.842 4.120 -0.013 0.000 0.248 257 V C 2.414 178.427 176.094 -0.134 0.000 1.055 257 V CA 1.978 64.284 62.300 0.010 0.000 1.038 257 V CB -0.529 31.361 31.823 0.113 0.000 0.651 257 V HN 0.262 nan 8.190 nan 0.000 0.450 258 S N -0.701 114.929 115.700 -0.116 0.000 2.370 258 S HA -0.291 4.171 4.470 -0.013 0.000 0.226 258 S C 1.990 176.413 174.600 -0.296 0.000 1.033 258 S CA 1.711 59.740 58.200 -0.284 0.000 1.011 258 S CB -0.309 62.992 63.200 0.168 0.000 0.852 258 S HN 0.679 nan 8.310 nan 0.000 0.457 259 Q N 0.142 119.871 119.800 -0.120 0.000 2.123 259 Q HA 0.098 4.431 4.340 -0.013 0.000 0.199 259 Q C 0.792 176.733 176.000 -0.098 0.000 0.966 259 Q CA 0.493 56.246 55.803 -0.082 0.000 0.845 259 Q CB -0.203 28.517 28.738 -0.030 0.000 0.907 259 Q HN 0.493 nan 8.270 nan 0.000 0.439 263 R N 0.451 120.939 120.500 -0.020 0.000 2.073 263 R HA -0.033 4.299 4.340 -0.013 0.000 0.234 263 R C 2.111 178.430 176.300 0.031 0.000 1.134 263 R CA 2.159 58.264 56.100 0.007 0.000 0.952 263 R CB -0.296 30.004 30.300 -0.000 0.000 0.850 263 R HN 0.504 nan 8.270 nan 0.000 0.433 264 I N 1.332 121.918 120.570 0.027 0.000 2.163 264 I HA -0.314 3.848 4.170 -0.013 0.000 0.243 264 I C 1.769 177.949 176.117 0.104 0.000 1.085 264 I CA 1.246 62.579 61.300 0.055 0.000 1.347 264 I CB -0.429 37.598 38.000 0.045 0.000 1.044 264 I HN 0.168 nan 8.210 nan 0.000 0.408 265 N N 1.039 119.812 118.700 0.122 0.000 2.166 265 N HA -0.162 4.571 4.740 -0.013 0.000 0.186 265 N C 1.557 177.137 175.510 0.116 0.000 1.019 265 N CA 1.170 54.311 53.050 0.152 0.000 0.856 265 N CB -0.594 37.972 38.487 0.132 0.000 0.993 265 N HN 0.351 nan 8.380 nan 0.000 0.426 266 N N 0.837 119.589 118.700 0.087 0.000 2.188 266 N HA 0.003 4.736 4.740 -0.013 0.000 0.184 266 N C 1.847 177.430 175.510 0.121 0.000 1.018 266 N CA 0.437 53.536 53.050 0.082 0.000 0.858 266 N CB -0.161 38.359 38.487 0.055 0.000 0.989 266 N HN 0.317 nan 8.380 nan 0.000 0.426 267 I N 0.882 121.533 120.570 0.135 0.000 2.179 267 I HA -0.227 3.935 4.170 -0.013 0.000 0.242 267 I C 2.014 178.282 176.117 0.251 0.000 1.088 267 I CA 0.882 62.306 61.300 0.207 0.000 1.357 267 I CB -0.213 37.891 38.000 0.175 0.000 1.051 267 I HN 0.042 nan 8.210 nan 0.000 0.409 268 L N -0.195 121.137 121.223 0.181 0.000 2.141 268 L HA -0.195 4.138 4.340 -0.013 0.000 0.209 268 L C 2.516 179.502 176.870 0.193 0.000 1.094 268 L CA 0.655 55.606 54.840 0.184 0.000 0.763 268 L CB -0.456 41.714 42.059 0.185 0.000 0.908 268 L HN 0.289 nan 8.230 nan 0.000 0.437 269 L N 0.312 121.624 121.223 0.149 0.000 2.017 269 L HA -0.256 4.076 4.340 -0.013 0.000 0.208 269 L C 2.075 179.001 176.870 0.094 0.000 1.073 269 L CA 2.000 56.901 54.840 0.100 0.000 0.745 269 L CB -0.627 41.469 42.059 0.062 0.000 0.894 269 L HN 0.189 nan 8.230 nan 0.000 0.432 270 D N -1.794 118.698 120.400 0.152 0.000 2.104 270 D HA -0.309 4.323 4.640 -0.013 0.000 0.194 270 D C 2.125 178.517 176.300 0.153 0.000 0.994 270 D CA 1.617 55.744 54.000 0.212 0.000 0.830 270 D CB -0.318 40.701 40.800 0.364 0.000 0.959 270 D HN 0.526 nan 8.370 nan 0.000 0.452 271 Y N 0.900 121.107 120.300 -0.155 0.000 2.128 271 Y HA -0.253 4.288 4.550 -0.015 0.000 0.284 271 Y C 2.541 178.257 175.900 -0.306 0.000 1.154 271 Y CA 2.907 60.579 58.100 -0.715 0.000 1.149 271 Y CB -0.947 37.078 38.460 -0.724 0.000 0.976 271 Y HN 0.135 nan 8.280 nan 0.000 0.505 272 T N -1.836 112.678 114.554 -0.065 0.000 2.788 272 T HA -0.233 4.109 4.350 -0.013 0.000 0.268 272 T C 1.663 176.294 174.700 -0.115 0.000 1.044 272 T CA 1.757 63.849 62.100 -0.013 0.000 1.139 272 T CB -0.542 68.444 68.868 0.197 0.000 0.867 272 T HN 0.551 nan 8.240 nan 0.000 0.454 273 Q N 0.684 120.416 119.800 -0.114 0.000 2.119 273 Q HA -0.080 4.252 4.340 -0.013 0.000 0.201 273 Q C 2.109 178.020 176.000 -0.148 0.000 0.972 273 Q CA 1.503 57.222 55.803 -0.140 0.000 0.847 273 Q CB -0.161 28.496 28.738 -0.134 0.000 0.903 273 Q HN 0.508 nan 8.270 nan 0.000 0.433 274 D N 0.443 120.713 120.400 -0.217 0.000 2.117 274 D HA -0.104 4.528 4.640 -0.013 0.000 0.198 274 D C 1.814 177.805 176.300 -0.514 0.000 0.982 274 D CA 0.729 54.512 54.000 -0.361 0.000 0.828 274 D CB -0.010 40.709 40.800 -0.135 0.000 0.967 274 D HN 0.110 nan 8.370 nan 0.000 0.464 275 I N -0.195 120.067 120.570 -0.514 0.000 2.163 275 I HA -0.235 3.927 4.170 -0.013 0.000 0.243 275 I C 2.323 178.249 176.117 -0.318 0.000 1.085 275 I CA 0.799 61.790 61.300 -0.516 0.000 1.347 275 I CB -1.233 35.999 38.000 -1.281 0.000 1.044 275 I HN 0.233 nan 8.210 nan 0.000 0.408 276 W N 1.960 122.986 121.300 -0.455 0.000 2.318 276 W HA -0.288 4.369 4.660 -0.005 0.000 0.313 276 W C 2.865 179.253 176.519 -0.217 0.000 1.221 276 W CA 2.421 59.615 57.345 -0.252 0.000 1.266 276 W CB -0.104 29.255 29.460 -0.168 0.000 1.150 276 W HN -0.006 nan 8.180 nan 0.000 0.496 277 S N -0.680 115.090 115.700 0.115 0.000 2.368 277 S HA -0.239 4.223 4.470 -0.013 0.000 0.225 277 S C 1.414 175.876 174.600 -0.231 0.000 1.030 277 S CA 1.588 59.745 58.200 -0.072 0.000 0.999 277 S CB -0.849 62.235 63.200 -0.192 0.000 0.844 277 S HN 0.304 nan 8.310 nan 0.000 0.459 278 Y N 1.510 121.765 120.300 -0.075 0.000 2.242 278 Y HA 0.029 4.572 4.550 -0.011 0.000 0.291 278 Y C 2.080 177.917 175.900 -0.106 0.000 1.137 278 Y CA -0.187 57.847 58.100 -0.110 0.000 1.181 278 Y CB -0.868 37.645 38.460 0.088 0.000 0.989 278 Y HN 0.208 nan 8.280 nan 0.000 0.527 279 I N -1.164 119.451 120.570 0.076 0.000 2.179 279 I HA -0.339 3.824 4.170 -0.013 0.000 0.242 279 I C 2.696 178.704 176.117 -0.181 0.000 1.088 279 I CA 1.709 62.995 61.300 -0.023 0.000 1.357 279 I CB -0.586 37.350 38.000 -0.106 0.000 1.051 279 I HN 0.127 nan 8.210 nan 0.000 0.409 280 S N 0.921 116.422 115.700 -0.332 0.000 2.374 280 S HA -0.171 4.292 4.470 -0.013 0.000 0.227 280 S C 1.930 176.379 174.600 -0.252 0.000 1.037 280 S CA 1.466 59.448 58.200 -0.363 0.000 1.024 280 S CB -0.360 62.574 63.200 -0.442 0.000 0.861 280 S HN 0.356 nan 8.310 nan 0.000 0.456 281 L N 0.626 121.673 121.223 -0.293 0.000 2.552 281 L HA 0.180 4.512 4.340 -0.013 0.000 0.227 281 L C 1.735 178.437 176.870 -0.280 0.000 1.146 281 L CA 0.486 55.089 54.840 -0.395 0.000 0.858 281 L CB -0.549 41.010 42.059 -0.834 0.000 0.969 281 L HN 0.572 nan 8.230 nan 0.000 0.451 282 G N -1.487 107.226 108.800 -0.145 0.000 2.143 282 G HA2 -0.331 3.621 3.960 -0.013 0.000 0.248 282 G HA3 -0.331 3.621 3.960 -0.013 0.000 0.248 282 G C 0.531 175.499 174.900 0.114 0.000 0.991 282 G CA 0.169 45.264 45.100 -0.009 0.000 0.689 282 G HN 0.223 nan 8.290 nan 0.000 0.522 283 Y N -1.033 119.181 120.300 -0.144 0.000 2.439 283 Y HA 0.371 4.913 4.550 -0.012 0.000 0.292 283 Y C 1.264 176.844 175.900 -0.532 0.000 1.130 283 Y CA -0.179 57.706 58.100 -0.359 0.000 1.254 283 Y CB -0.116 38.061 38.460 -0.472 0.000 1.000 283 Y HN 0.292 nan 8.280 nan 0.000 0.554 284 F N 0.296 120.297 119.950 0.086 0.000 2.546 284 F HA 0.449 4.968 4.527 -0.013 0.000 0.320 284 F C 0.108 175.917 175.800 0.016 0.000 1.076 284 F CA -1.537 56.472 58.000 0.016 0.000 0.928 284 F CB 1.737 40.741 39.000 0.007 0.000 1.189 284 F HN -0.328 nan 8.300 nan 0.000 0.465 285 K N 0.338 120.877 120.400 0.231 0.000 2.409 285 K HA 0.640 4.952 4.320 -0.013 0.000 0.252 285 K C -1.295 175.391 176.600 0.144 0.000 1.036 285 K CA -1.293 55.079 56.287 0.142 0.000 0.871 285 K CB 1.526 34.078 32.500 0.086 0.000 1.374 285 K HN 0.487 nan 8.250 nan 0.000 0.459 286 Q N 1.302 121.178 119.800 0.127 0.000 2.313 286 Q HA 0.021 4.354 4.340 -0.013 0.000 0.266 286 Q C 0.793 176.863 176.000 0.117 0.000 0.989 286 Q CA 0.218 56.094 55.803 0.122 0.000 0.890 286 Q CB 1.365 30.183 28.738 0.133 0.000 1.200 286 Q HN 0.720 nan 8.270 nan 0.000 0.396 287 K N 1.957 122.419 120.400 0.103 0.000 2.021 287 K HA 0.038 4.350 4.320 -0.013 0.000 0.205 287 K C 0.068 176.721 176.600 0.087 0.000 1.047 287 K CA 0.884 57.228 56.287 0.095 0.000 0.943 287 K CB -0.427 32.130 32.500 0.094 0.000 0.725 287 K HN 0.703 nan 8.250 nan 0.000 0.439 296 S N 1.405 117.178 115.700 0.122 0.000 2.383 296 S HA 0.243 4.705 4.470 -0.013 0.000 0.229 296 S C 1.561 176.209 174.600 0.080 0.000 1.030 296 S CA 2.302 60.563 58.200 0.102 0.000 1.002 296 S CB -0.947 62.289 63.200 0.061 0.000 0.829 296 S HN 1.436 nan 8.310 nan 0.000 0.467 300 H N 0.184 119.269 119.070 0.025 0.000 2.768 300 H HA 0.383 4.931 4.556 -0.013 0.000 0.371 300 H C -0.045 175.299 175.328 0.025 0.000 1.151 300 H CA -0.587 55.474 56.048 0.021 0.000 1.165 300 H CB 2.676 32.451 29.762 0.022 0.000 1.722 300 H HN 0.262 nan 8.280 nan 0.000 0.543 301 K N 0.968 121.455 120.400 0.144 0.000 2.382 301 K HA 0.199 4.511 4.320 -0.013 0.000 0.275 301 K C -0.014 176.635 176.600 0.082 0.000 1.009 301 K CA -0.285 56.050 56.287 0.079 0.000 0.970 301 K CB 1.262 33.784 32.500 0.037 0.000 0.934 301 K HN 0.144 nan 8.250 nan 0.000 0.479 302 V N 3.682 123.638 119.914 0.071 0.000 2.465 302 V HA 0.090 4.202 4.120 -0.013 0.000 0.279 302 V C -0.324 175.796 176.094 0.045 0.000 1.045 302 V CA -0.718 61.626 62.300 0.073 0.000 0.938 302 V CB 1.227 33.109 31.823 0.099 0.000 0.986 302 V HN 0.720 nan 8.190 nan 0.000 0.467 303 N N 8.222 126.951 118.700 0.048 0.000 2.430 303 N HA 0.320 5.053 4.740 -0.013 0.000 0.265 303 N C -1.848 173.715 175.510 0.090 0.000 1.100 303 N CA -1.526 51.548 53.050 0.040 0.000 0.961 303 N CB 1.804 40.314 38.487 0.038 0.000 1.075 303 N HN 0.544 nan 8.380 nan 0.000 0.478 304 P HA 0.026 nan 4.420 nan 0.000 0.255 304 P C 1.423 178.900 177.300 0.295 0.000 1.357 304 P CA -0.159 63.093 63.100 0.252 0.000 0.839 304 P CB 0.157 31.919 31.700 0.103 0.000 1.356 305 I N 1.646 122.317 120.570 0.167 0.000 2.236 305 I HA -0.266 3.897 4.170 -0.013 0.000 0.249 305 I C 1.511 177.674 176.117 0.078 0.000 1.102 305 I CA 1.861 63.238 61.300 0.129 0.000 1.365 305 I CB -0.475 37.574 38.000 0.082 0.000 1.051 305 I HN -0.098 nan 8.210 nan 0.000 0.420 306 D N -0.227 120.160 120.400 -0.022 0.000 2.144 306 D HA -0.187 4.446 4.640 -0.013 0.000 0.200 306 D C 2.128 178.288 176.300 -0.232 0.000 0.978 306 D CA 1.468 55.355 54.000 -0.188 0.000 0.833 306 D CB -0.314 40.271 40.800 -0.358 0.000 0.961 306 D HN 0.395 nan 8.370 nan 0.000 0.470 307 F N 1.643 121.637 119.950 0.072 0.000 2.206 307 F HA -0.021 4.497 4.527 -0.015 0.000 0.298 307 F C 2.460 178.304 175.800 0.073 0.000 1.090 307 F CA 0.698 58.742 58.000 0.073 0.000 1.323 307 F CB -0.373 38.669 39.000 0.069 0.000 1.028 307 F HN -0.107 nan 8.300 nan 0.000 0.492 308 E N 0.083 120.446 120.200 0.271 0.000 2.072 308 E HA -0.166 4.176 4.350 -0.013 0.000 0.191 308 E C 1.908 178.553 176.600 0.075 0.000 0.985 308 E CA 1.028 57.525 56.400 0.162 0.000 0.801 308 E CB -0.206 29.614 29.700 0.200 0.000 0.750 308 E HN 0.304 nan 8.360 nan 0.000 0.452 309 N N 0.925 119.658 118.700 0.055 0.000 2.084 309 N HA -0.153 4.579 4.740 -0.013 0.000 0.190 309 N C 1.759 177.253 175.510 -0.026 0.000 1.030 309 N CA 1.376 54.430 53.050 0.007 0.000 0.849 309 N CB -0.411 38.068 38.487 -0.013 0.000 1.012 309 N HN 0.139 nan 8.380 nan 0.000 0.423 310 A N 1.226 124.038 122.820 -0.013 0.000 1.883 310 A HA -0.206 4.106 4.320 -0.013 0.000 0.217 310 A C 2.162 179.756 177.584 0.016 0.000 1.186 310 A CA 1.803 53.840 52.037 0.000 0.000 0.624 310 A CB -0.708 18.322 19.000 0.050 0.000 0.822 310 A HN 0.482 nan 8.150 nan 0.000 0.444 311 E N -0.513 119.709 120.200 0.036 0.000 2.070 311 E HA -0.162 4.180 4.350 -0.013 0.000 0.197 311 E C 2.045 178.625 176.600 -0.034 0.000 1.004 311 E CA 1.364 57.768 56.400 0.007 0.000 0.805 311 E CB -0.504 29.188 29.700 -0.013 0.000 0.744 311 E HN 0.495 nan 8.360 nan 0.000 0.451 312 G N 0.131 108.907 108.800 -0.040 0.000 2.402 312 G HA2 -0.281 3.671 3.960 -0.013 0.000 0.216 312 G HA3 -0.281 3.671 3.960 -0.013 0.000 0.216 312 G C 1.299 176.136 174.900 -0.105 0.000 1.162 312 G CA 1.002 46.063 45.100 -0.065 0.000 0.777 312 G HN 0.286 nan 8.290 nan 0.000 0.539 313 N N -0.065 118.580 118.700 -0.091 0.000 2.270 313 N HA 0.065 4.797 4.740 -0.013 0.000 0.181 313 N C 2.151 177.594 175.510 -0.111 0.000 1.016 313 N CA 0.343 53.326 53.050 -0.111 0.000 0.870 313 N CB -0.107 38.336 38.487 -0.074 0.000 0.979 313 N HN 0.242 nan 8.380 nan 0.000 0.431 314 L N -0.074 121.109 121.223 -0.067 0.000 2.046 314 L HA -0.063 4.269 4.340 -0.013 0.000 0.208 314 L C 2.468 179.305 176.870 -0.055 0.000 1.077 314 L CA 1.210 56.032 54.840 -0.030 0.000 0.747 314 L CB -0.734 41.340 42.059 0.025 0.000 0.896 314 L HN 0.281 nan 8.230 nan 0.000 0.432 315 G N -0.058 108.689 108.800 -0.089 0.000 2.418 315 G HA2 -0.194 3.758 3.960 -0.013 0.000 0.217 315 G HA3 -0.194 3.758 3.960 -0.013 0.000 0.217 315 G C 1.635 176.422 174.900 -0.188 0.000 1.158 315 G CA 0.492 45.525 45.100 -0.112 0.000 0.771 315 G HN 0.211 nan 8.290 nan 0.000 0.545 316 L N 0.539 121.579 121.223 -0.305 0.000 2.046 316 L HA -0.087 4.245 4.340 -0.013 0.000 0.208 316 L C 3.115 179.710 176.870 -0.459 0.000 1.077 316 L CA 1.329 55.851 54.840 -0.530 0.000 0.747 316 L CB -0.460 40.984 42.059 -1.025 0.000 0.896 316 L HN 0.340 nan 8.230 nan 0.000 0.432 317 S N 0.094 115.626 115.700 -0.280 0.000 2.359 317 S HA -0.191 4.271 4.470 -0.013 0.000 0.224 317 S C 1.863 176.410 174.600 -0.089 0.000 1.035 317 S CA 1.729 59.863 58.200 -0.110 0.000 1.018 317 S CB -0.225 63.009 63.200 0.056 0.000 0.876 317 S HN 0.429 nan 8.310 nan 0.000 0.448 318 N N 1.759 120.451 118.700 -0.013 0.000 2.166 318 N HA 0.026 4.759 4.740 -0.013 0.000 0.186 318 N C 1.876 177.344 175.510 -0.070 0.000 1.019 318 N CA 1.262 54.330 53.050 0.031 0.000 0.856 318 N CB -0.943 37.552 38.487 0.013 0.000 0.993 318 N HN 0.503 nan 8.380 nan 0.000 0.426 319 A N 1.173 123.903 122.820 -0.151 0.000 1.892 319 A HA -0.119 4.194 4.320 -0.013 0.000 0.218 319 A C 2.343 179.776 177.584 -0.252 0.000 1.188 319 A CA 1.138 53.068 52.037 -0.178 0.000 0.631 319 A CB -0.748 18.130 19.000 -0.204 0.000 0.822 319 A HN 0.239 nan 8.150 nan 0.000 0.447 320 L N -2.480 118.501 121.223 -0.403 0.000 2.095 320 L HA -0.080 4.252 4.340 -0.013 0.000 0.204 320 L C 2.492 178.724 176.870 -1.064 0.000 1.080 320 L CA 0.957 55.347 54.840 -0.749 0.000 0.759 320 L CB -0.531 41.045 42.059 -0.804 0.000 0.914 320 L HN 0.333 nan 8.230 nan 0.000 0.439 321 F N 0.404 119.990 119.950 -0.607 0.000 2.134 321 F HA -0.202 4.309 4.527 -0.026 0.000 0.299 321 F C 2.373 178.037 175.800 -0.227 0.000 1.097 321 F CA 1.258 59.022 58.000 -0.393 0.000 1.264 321 F CB -0.583 38.293 39.000 -0.207 0.000 1.001 321 F HN -0.062 nan 8.300 nan 0.000 0.479 322 I N -1.022 119.552 120.570 0.007 0.000 2.179 322 I HA -0.346 3.817 4.170 -0.013 0.000 0.242 322 I C 2.490 178.603 176.117 -0.006 0.000 1.088 322 I CA 1.704 63.008 61.300 0.006 0.000 1.357 322 I CB -0.554 37.443 38.000 -0.005 0.000 1.051 322 I HN 0.122 nan 8.210 nan 0.000 0.409 323 H N 0.866 119.837 119.070 -0.166 0.000 2.319 323 H HA -0.211 4.320 4.556 -0.041 0.000 0.299 323 H C 1.971 177.311 175.328 0.020 0.000 1.092 323 H CA 1.950 57.926 56.048 -0.120 0.000 1.302 323 H CB -0.150 29.492 29.762 -0.200 0.000 1.373 323 H HN 0.130 nan 8.280 nan 0.000 0.497 324 F N 0.604 120.517 119.950 -0.061 0.000 2.095 324 F HA -0.132 4.402 4.527 0.011 0.000 0.298 324 F C 2.868 178.601 175.800 -0.111 0.000 1.104 324 F CA 1.153 59.084 58.000 -0.115 0.000 1.232 324 F CB -1.507 37.481 39.000 -0.021 0.000 0.987 324 F HN 0.354 nan 8.300 nan 0.000 0.475 325 A N 0.053 122.966 122.820 0.154 0.000 1.972 325 A HA -0.192 4.120 4.320 -0.013 0.000 0.219 325 A C 2.132 179.725 177.584 0.015 0.000 1.169 325 A CA 1.949 54.033 52.037 0.080 0.000 0.635 325 A CB -0.688 18.352 19.000 0.066 0.000 0.810 325 A HN 0.365 nan 8.150 nan 0.000 0.446 326 N N -0.687 117.992 118.700 -0.034 0.000 2.251 326 N HA -0.062 4.670 4.740 -0.013 0.000 0.181 326 N C 1.732 177.187 175.510 -0.093 0.000 1.019 326 N CA 1.245 54.261 53.050 -0.056 0.000 0.862 326 N CB -0.220 38.234 38.487 -0.055 0.000 0.992 326 N HN 0.463 nan 8.380 nan 0.000 0.429 327 K N 1.237 121.513 120.400 -0.207 0.000 2.128 327 K HA 0.135 4.448 4.320 -0.013 0.000 0.202 327 K C 1.843 178.390 176.600 -0.088 0.000 1.050 327 K CA 0.294 56.457 56.287 -0.207 0.000 0.966 327 K CB -0.111 32.098 32.500 -0.485 0.000 0.759 327 K HN 0.106 nan 8.250 nan 0.000 0.454 328 L N 1.581 122.763 121.223 -0.068 0.000 2.362 328 L HA -0.084 4.249 4.340 -0.013 0.000 0.219 328 L C 1.869 178.804 176.870 0.107 0.000 1.134 328 L CA 1.496 56.331 54.840 -0.008 0.000 0.807 328 L CB -0.445 41.540 42.059 -0.125 0.000 0.927 328 L HN 0.250 nan 8.230 nan 0.000 0.447 329 T N -4.214 110.371 114.554 0.052 0.000 3.144 329 T HA 0.139 4.482 4.350 -0.013 0.000 0.249 329 T C 0.504 175.217 174.700 0.021 0.000 1.089 329 T CA -0.169 61.960 62.100 0.048 0.000 0.989 329 T CB 0.080 68.967 68.868 0.032 0.000 0.992 329 T HN 0.148 nan 8.240 nan 0.000 0.540 330 Q N 0.864 120.675 119.800 0.018 0.000 2.365 330 Q HA 0.764 5.096 4.340 -0.013 0.000 0.269 330 Q C -1.020 174.990 176.000 0.016 0.000 1.061 330 Q CA -0.442 55.366 55.803 0.009 0.000 0.816 330 Q CB 2.391 31.130 28.738 0.003 0.000 1.325 330 Q HN 0.190 nan 8.270 nan 0.000 0.446 331 S N 0.775 116.478 115.700 0.005 0.000 2.562 331 S HA 0.500 4.962 4.470 -0.013 0.000 0.274 331 S C -1.043 173.554 174.600 -0.005 0.000 1.160 331 S CA -0.744 57.460 58.200 0.006 0.000 0.933 331 S CB 0.800 64.001 63.200 0.001 0.000 1.100 331 S HN 0.591 nan 8.310 nan 0.000 0.468 335 R N -1.003 119.479 120.500 -0.031 0.000 4.787 335 R HA 0.353 4.686 4.340 -0.013 0.000 0.249 335 R C -2.153 174.142 176.300 -0.008 0.000 0.937 335 R CA -0.236 55.850 56.100 -0.024 0.000 1.104 335 R CB -1.058 29.223 30.300 -0.033 0.000 1.316 335 R HN -0.005 nan 8.270 nan 0.000 0.620 336 D N 1.054 121.456 120.400 0.003 0.000 2.326 336 D HA 0.457 5.090 4.640 -0.013 0.000 0.248 336 D C 0.174 176.486 176.300 0.021 0.000 1.001 336 D CA -1.024 52.983 54.000 0.012 0.000 0.961 336 D CB 1.157 41.964 40.800 0.013 0.000 1.183 336 D HN 0.430 nan 8.370 nan 0.000 0.502 337 L N 0.878 122.116 121.223 0.025 0.000 2.591 337 L HA 0.070 4.402 4.340 -0.013 0.000 0.228 337 L C 1.983 178.871 176.870 0.030 0.000 1.133 337 L CA 0.400 55.259 54.840 0.033 0.000 0.880 337 L CB -0.366 41.716 42.059 0.038 0.000 1.033 337 L HN 0.634 nan 8.230 nan 0.000 0.450 338 S N -1.032 114.685 115.700 0.027 0.000 2.507 338 S HA -0.162 4.300 4.470 -0.013 0.000 0.235 338 S C 1.613 176.223 174.600 0.016 0.000 0.988 338 S CA 0.918 59.134 58.200 0.027 0.000 0.944 338 S CB -0.398 62.821 63.200 0.031 0.000 0.762 338 S HN 0.616 nan 8.310 nan 0.000 0.526 339 D N 1.440 121.846 120.400 0.009 0.000 2.269 339 D HA -0.043 4.590 4.640 -0.013 0.000 0.208 339 D C 1.869 178.116 176.300 -0.089 0.000 0.963 339 D CA 1.017 54.990 54.000 -0.045 0.000 0.864 339 D CB -0.741 40.051 40.800 -0.014 0.000 0.936 339 D HN 0.471 nan 8.370 nan 0.000 0.505 340 S N -0.233 115.451 115.700 -0.027 0.000 2.356 340 S HA -0.192 4.270 4.470 -0.013 0.000 0.223 340 S C 2.023 176.614 174.600 -0.016 0.000 1.032 340 S CA 2.086 60.278 58.200 -0.013 0.000 1.005 340 S CB -0.719 62.508 63.200 0.045 0.000 0.867 340 S HN 0.399 nan 8.310 nan 0.000 0.449 341 T N 0.670 115.226 114.554 0.003 0.000 2.904 341 T HA 0.000 4.342 4.350 -0.013 0.000 0.267 341 T C 1.671 176.367 174.700 -0.007 0.000 1.059 341 T CA 1.325 63.437 62.100 0.019 0.000 1.137 341 T CB -0.329 68.559 68.868 0.033 0.000 0.879 341 T HN 0.248 nan 8.240 nan 0.000 0.467 342 V N 1.681 121.572 119.914 -0.039 0.000 2.358 342 V HA -0.078 4.034 4.120 -0.013 0.000 0.246 342 V C 2.590 178.537 176.094 -0.244 0.000 1.047 342 V CA 1.470 63.739 62.300 -0.053 0.000 1.035 342 V CB -0.660 31.159 31.823 -0.008 0.000 0.658 342 V HN 0.479 nan 8.190 nan 0.000 0.452 343 L N -0.237 120.764 121.223 -0.370 0.000 2.189 343 L HA -0.194 4.139 4.340 -0.013 0.000 0.214 343 L C 2.589 179.261 176.870 -0.330 0.000 1.097 343 L CA 1.476 55.955 54.840 -0.602 0.000 0.764 343 L CB -0.656 40.808 42.059 -0.992 0.000 0.900 343 L HN 0.281 nan 8.230 nan 0.000 0.436 344 R N 0.097 120.556 120.500 -0.068 0.000 2.328 344 R HA -0.049 4.284 4.340 -0.013 0.000 0.207 344 R C 0.997 177.329 176.300 0.054 0.000 1.056 344 R CA 0.564 56.735 56.100 0.118 0.000 1.016 344 R CB -0.289 30.085 30.300 0.124 0.000 0.872 344 R HN 0.522 nan 8.270 nan 0.000 0.471 345 N N 0.193 118.861 118.700 -0.053 0.000 2.184 345 N HA 0.087 4.820 4.740 -0.013 0.000 0.206 345 N C 1.346 176.815 175.510 -0.068 0.000 1.151 345 N CA 0.011 53.060 53.050 -0.001 0.000 0.878 345 N CB 0.600 39.168 38.487 0.136 0.000 1.014 345 N HN 0.163 nan 8.380 nan 0.000 0.512 346 L N 0.547 121.568 121.223 -0.337 0.000 2.042 346 L HA -0.115 4.218 4.340 -0.013 0.000 0.210 346 L C 2.533 179.109 176.870 -0.491 0.000 1.076 346 L CA 1.624 56.196 54.840 -0.448 0.000 0.749 346 L CB -0.802 41.020 42.059 -0.395 0.000 0.893 346 L HN 0.194 nan 8.230 nan 0.000 0.432 347 G N -0.465 107.839 108.800 -0.827 0.000 2.442 347 G HA2 -0.194 3.759 3.960 -0.013 0.000 0.219 347 G HA3 -0.194 3.759 3.960 -0.013 0.000 0.219 347 G C 1.591 176.386 174.900 -0.174 0.000 1.141 347 G CA 0.910 45.616 45.100 -0.656 0.000 0.763 347 G HN 0.212 nan 8.290 nan 0.000 0.554 348 V N 1.518 121.332 119.914 -0.168 0.000 2.295 348 V HA -0.156 3.956 4.120 -0.013 0.000 0.246 348 V C 3.324 179.238 176.094 -0.300 0.000 1.049 348 V CA 2.073 64.234 62.300 -0.232 0.000 1.024 348 V CB -0.962 30.780 31.823 -0.136 0.000 0.648 348 V HN 0.479 nan 8.190 nan 0.000 0.447 349 A N -0.399 122.243 122.820 -0.295 0.000 1.877 349 A HA -0.195 4.117 4.320 -0.013 0.000 0.216 349 A C 2.032 179.374 177.584 -0.403 0.000 1.186 349 A CA 1.913 53.592 52.037 -0.597 0.000 0.620 349 A CB -0.770 17.337 19.000 -1.487 0.000 0.822 349 A HN 0.458 nan 8.150 nan 0.000 0.443 350 F N 0.793 120.666 119.950 -0.128 0.000 2.216 350 F HA -0.125 4.402 4.527 -0.001 0.000 0.300 350 F C 2.803 178.604 175.800 0.002 0.000 1.085 350 F CA 1.484 59.556 58.000 0.119 0.000 1.326 350 F CB -0.467 38.635 39.000 0.170 0.000 1.027 350 F HN 0.137 nan 8.300 nan 0.000 0.497 351 S N -1.144 114.596 115.700 0.068 0.000 2.368 351 S HA -0.191 4.272 4.470 -0.013 0.000 0.224 351 S C 1.819 176.344 174.600 -0.124 0.000 1.029 351 S CA 1.047 59.218 58.200 -0.049 0.000 0.988 351 S CB -0.549 62.565 63.200 -0.145 0.000 0.838 351 S HN 0.298 nan 8.310 nan 0.000 0.462 352 Y N 2.220 122.465 120.300 -0.092 0.000 2.181 352 Y HA -0.106 4.440 4.550 -0.006 0.000 0.288 352 Y C 2.912 178.676 175.900 -0.226 0.000 1.146 352 Y CA 0.750 58.762 58.100 -0.147 0.000 1.164 352 Y CB -1.011 37.359 38.460 -0.150 0.000 0.982 352 Y HN 0.160 nan 8.280 nan 0.000 0.515 353 S N 0.012 115.665 115.700 -0.079 0.000 2.353 353 S HA -0.201 4.261 4.470 -0.013 0.000 0.222 353 S C 2.065 176.110 174.600 -0.924 0.000 1.035 353 S CA 1.441 59.377 58.200 -0.439 0.000 1.025 353 S CB -0.800 62.288 63.200 -0.187 0.000 0.902 353 S HN 0.327 nan 8.310 nan 0.000 0.440 354 L N 1.844 122.771 121.223 -0.494 0.000 2.042 354 L HA -0.038 4.294 4.340 -0.013 0.000 0.210 354 L C 1.939 178.542 176.870 -0.444 0.000 1.076 354 L CA 1.558 56.140 54.840 -0.429 0.000 0.749 354 L CB -0.667 41.311 42.059 -0.135 0.000 0.893 354 L HN 0.311 nan 8.230 nan 0.000 0.432 355 I N -0.682 119.733 120.570 -0.258 0.000 2.208 355 I HA -0.332 3.830 4.170 -0.013 0.000 0.245 355 I C 2.571 178.575 176.117 -0.187 0.000 1.097 355 I CA 1.271 62.459 61.300 -0.187 0.000 1.363 355 I CB -0.656 37.186 38.000 -0.264 0.000 1.051 355 I HN 0.355 nan 8.210 nan 0.000 0.413 356 A N 0.409 123.088 122.820 -0.236 0.000 1.877 356 A HA -0.225 4.087 4.320 -0.013 0.000 0.216 356 A C 2.165 179.738 177.584 -0.018 0.000 1.186 356 A CA 1.591 53.542 52.037 -0.144 0.000 0.620 356 A CB -0.950 17.961 19.000 -0.148 0.000 0.822 356 A HN 0.385 nan 8.150 nan 0.000 0.443 357 Y N 0.041 120.298 120.300 -0.072 0.000 2.128 357 Y HA -0.212 4.330 4.550 -0.013 0.000 0.284 357 Y C 2.606 178.493 175.900 -0.022 0.000 1.154 357 Y CA 1.075 59.133 58.100 -0.070 0.000 1.149 357 Y CB -1.373 37.019 38.460 -0.115 0.000 0.976 357 Y HN 0.454 nan 8.280 nan 0.000 0.505 358 H N -0.817 118.327 119.070 0.123 0.000 2.352 358 H HA -0.111 4.438 4.556 -0.011 0.000 0.299 358 H C 2.432 177.753 175.328 -0.012 0.000 1.097 358 H CA 1.377 57.454 56.048 0.048 0.000 1.311 358 H CB -0.632 29.144 29.762 0.022 0.000 1.377 358 H HN 0.219 nan 8.280 nan 0.000 0.504 359 S N -0.087 115.653 115.700 0.066 0.000 2.368 359 S HA -0.098 4.364 4.470 -0.013 0.000 0.225 359 S C 2.570 177.077 174.600 -0.154 0.000 1.030 359 S CA 1.029 59.194 58.200 -0.059 0.000 0.999 359 S CB -0.271 62.876 63.200 -0.088 0.000 0.844 359 S HN 0.126 nan 8.310 nan 0.000 0.459 360 V N 2.002 121.883 119.914 -0.056 0.000 2.287 360 V HA -0.232 3.880 4.120 -0.013 0.000 0.248 360 V C 2.638 178.711 176.094 -0.035 0.000 1.053 360 V CA 1.798 64.074 62.300 -0.040 0.000 1.027 360 V CB -1.234 30.684 31.823 0.158 0.000 0.646 360 V HN 0.543 nan 8.190 nan 0.000 0.447 361 A N -0.235 122.603 122.820 0.031 0.000 1.908 361 A HA -0.293 4.020 4.320 -0.013 0.000 0.218 361 A C 2.362 179.943 177.584 -0.005 0.000 1.181 361 A CA 2.335 54.398 52.037 0.043 0.000 0.627 361 A CB -0.513 18.540 19.000 0.089 0.000 0.818 361 A HN 0.549 nan 8.150 nan 0.000 0.445 362 K N -0.734 119.639 120.400 -0.045 0.000 2.057 362 K HA -0.080 4.232 4.320 -0.013 0.000 0.206 362 K C 2.039 178.561 176.600 -0.130 0.000 1.050 362 K CA 1.353 57.599 56.287 -0.068 0.000 0.935 362 K CB -0.517 31.944 32.500 -0.064 0.000 0.715 362 K HN 0.373 nan 8.250 nan 0.000 0.439 363 G N 0.932 109.532 108.800 -0.332 0.000 2.402 363 G HA2 -0.251 3.701 3.960 -0.013 0.000 0.216 363 G HA3 -0.251 3.701 3.960 -0.013 0.000 0.216 363 G C 1.289 176.172 174.900 -0.029 0.000 1.162 363 G CA 0.663 45.451 45.100 -0.519 0.000 0.777 363 G HN 0.288 nan 8.290 nan 0.000 0.539 364 N N 1.259 120.005 118.700 0.076 0.000 2.149 364 N HA -0.084 4.648 4.740 -0.013 0.000 0.188 364 N C 1.553 177.126 175.510 0.105 0.000 1.019 364 N CA 1.165 54.345 53.050 0.217 0.000 0.857 364 N CB -0.275 38.330 38.487 0.196 0.000 0.997 364 N HN 0.178 nan 8.380 nan 0.000 0.426 365 D N 0.150 120.585 120.400 0.059 0.000 2.348 365 D HA -0.032 4.601 4.640 -0.013 0.000 0.216 365 D C 1.207 177.537 176.300 0.051 0.000 0.970 365 D CA 0.668 54.697 54.000 0.049 0.000 0.889 365 D CB 0.085 40.903 40.800 0.031 0.000 0.912 365 D HN 0.360 nan 8.370 nan 0.000 0.524 366 K N -0.311 120.123 120.400 0.056 0.000 2.379 366 K HA 0.159 4.471 4.320 -0.013 0.000 0.194 366 K C 0.526 177.167 176.600 0.069 0.000 1.031 366 K CA -0.010 56.316 56.287 0.064 0.000 1.037 366 K CB 0.646 33.187 32.500 0.069 0.000 0.824 366 K HN 0.068 nan 8.250 nan 0.000 0.516 367 L N 2.209 123.451 121.223 0.032 0.000 2.360 367 L HA 0.169 4.501 4.340 -0.013 0.000 0.276 367 L C -0.064 176.871 176.870 0.107 0.000 1.121 367 L CA -0.152 54.660 54.840 -0.047 0.000 0.845 367 L CB 0.570 42.365 42.059 -0.440 0.000 1.143 367 L HN 0.123 nan 8.230 nan 0.000 0.452 368 Q N 2.846 122.766 119.800 0.201 0.000 2.353 368 Q HA 0.417 4.750 4.340 -0.013 0.000 0.268 368 Q C -0.829 175.348 176.000 0.296 0.000 1.045 368 Q CA -1.003 54.940 55.803 0.233 0.000 0.811 368 Q CB 2.458 31.287 28.738 0.151 0.000 1.305 368 Q HN 0.552 nan 8.270 nan 0.000 0.447 369 I N 3.322 123.997 120.570 0.175 0.000 2.692 369 I HA 0.037 4.199 4.170 -0.013 0.000 0.284 369 I C -0.549 175.526 176.117 -0.069 0.000 1.159 369 I CA 0.536 61.782 61.300 -0.091 0.000 1.423 369 I CB 0.579 38.337 38.000 -0.403 0.000 1.380 369 I HN 0.641 nan 8.210 nan 0.000 0.580 370 N N 6.084 124.696 118.700 -0.146 0.000 2.816 370 N HA 0.239 4.971 4.740 -0.013 0.000 0.236 370 N C 0.434 175.855 175.510 -0.148 0.000 1.076 370 N CA -0.248 52.747 53.050 -0.091 0.000 0.902 370 N CB 0.458 38.928 38.487 -0.030 0.000 1.149 370 N HN 0.532 nan 8.380 nan 0.000 0.506 371 K N 0.114 120.435 120.400 -0.132 0.000 2.063 371 K HA -0.158 4.155 4.320 -0.013 0.000 0.208 371 K C 1.754 178.276 176.600 -0.130 0.000 1.048 371 K CA 1.756 57.952 56.287 -0.152 0.000 0.928 371 K CB 0.072 32.513 32.500 -0.099 0.000 0.713 371 K HN 0.604 nan 8.250 nan 0.000 0.442 372 S N 0.859 116.512 115.700 -0.080 0.000 2.382 372 S HA -0.128 4.334 4.470 -0.013 0.000 0.228 372 S C 2.266 176.839 174.600 -0.045 0.000 1.027 372 S CA 0.970 59.138 58.200 -0.053 0.000 0.991 372 S CB -0.306 62.876 63.200 -0.029 0.000 0.823 372 S HN 0.296 nan 8.310 nan 0.000 0.469 373 A N 1.921 124.721 122.820 -0.033 0.000 1.883 373 A HA 0.068 4.380 4.320 -0.013 0.000 0.217 373 A C 2.262 179.839 177.584 -0.011 0.000 1.186 373 A CA 1.656 53.716 52.037 0.038 0.000 0.624 373 A CB -0.928 18.154 19.000 0.136 0.000 0.822 373 A HN 0.502 nan 8.150 nan 0.000 0.444 374 L N -0.506 120.553 121.223 -0.273 0.000 2.093 374 L HA -0.190 4.142 4.340 -0.013 0.000 0.208 374 L C 2.781 179.500 176.870 -0.252 0.000 1.085 374 L CA 1.485 56.011 54.840 -0.522 0.000 0.755 374 L CB -0.410 41.229 42.059 -0.700 0.000 0.904 374 L HN 0.362 nan 8.230 nan 0.000 0.435 375 Q N -0.390 119.314 119.800 -0.160 0.000 2.123 375 Q HA -0.206 4.126 4.340 -0.013 0.000 0.199 375 Q C 2.245 178.221 176.000 -0.040 0.000 0.966 375 Q CA 1.115 56.860 55.803 -0.096 0.000 0.845 375 Q CB -0.141 28.554 28.738 -0.072 0.000 0.907 375 Q HN 0.477 nan 8.270 nan 0.000 0.439 376 K N 0.889 121.280 120.400 -0.015 0.000 2.020 376 K HA -0.202 4.110 4.320 -0.013 0.000 0.212 376 K C 1.483 178.106 176.600 0.038 0.000 1.050 376 K CA 1.820 58.120 56.287 0.023 0.000 0.929 376 K CB 0.065 32.584 32.500 0.032 0.000 0.714 376 K HN 0.018 nan 8.250 nan 0.000 0.443 377 D N 0.697 121.125 120.400 0.046 0.000 2.123 377 D HA -0.163 4.469 4.640 -0.013 0.000 0.196 377 D C 1.989 178.304 176.300 0.026 0.000 0.992 377 D CA 1.052 55.091 54.000 0.065 0.000 0.833 377 D CB -0.180 40.704 40.800 0.139 0.000 0.954 377 D HN 0.221 nan 8.370 nan 0.000 0.455 378 L N 0.818 122.024 121.223 -0.029 0.000 2.046 378 L HA -0.174 4.159 4.340 -0.013 0.000 0.208 378 L C 2.414 179.232 176.870 -0.087 0.000 1.077 378 L CA 1.455 56.244 54.840 -0.085 0.000 0.747 378 L CB -0.442 41.536 42.059 -0.135 0.000 0.896 378 L HN 0.074 nan 8.230 nan 0.000 0.432 379 S N -1.477 114.226 115.700 0.004 0.000 2.522 379 S HA -0.100 4.363 4.470 -0.013 0.000 0.227 379 S C 1.533 176.305 174.600 0.288 0.000 0.986 379 S CA 0.547 58.833 58.200 0.143 0.000 0.929 379 S CB -0.173 63.119 63.200 0.153 0.000 0.769 379 S HN 0.474 nan 8.310 nan 0.000 0.529 380 E N 1.049 121.352 120.200 0.171 0.000 2.479 380 E HA 0.189 4.532 4.350 -0.013 0.000 0.193 380 E C -0.188 176.523 176.600 0.184 0.000 1.049 380 E CA -0.081 56.422 56.400 0.172 0.000 0.870 380 E CB 0.171 29.932 29.700 0.101 0.000 0.944 380 E HN 0.460 nan 8.360 nan 0.000 0.492 381 N N -0.223 118.575 118.700 0.165 0.000 2.696 381 N HA 0.034 4.766 4.740 -0.013 0.000 0.308 381 N C -0.401 175.175 175.510 0.111 0.000 1.915 381 N CA -0.116 53.006 53.050 0.120 0.000 0.906 381 N CB 0.239 38.758 38.487 0.054 0.000 1.284 381 N HN 0.160 nan 8.380 nan 0.000 0.488 382 W N 1.066 122.371 121.300 0.008 0.000 2.465 382 W HA -0.026 4.627 4.660 -0.012 0.000 0.268 382 W C 2.137 178.652 176.519 -0.006 0.000 1.242 382 W CA 0.375 57.721 57.345 0.001 0.000 1.248 382 W CB 0.026 29.482 29.460 -0.008 0.000 1.118 382 W HN 0.431 nan 8.180 nan 0.000 0.587 383 E N 0.751 121.061 120.200 0.182 0.000 2.273 383 E HA -0.231 4.111 4.350 -0.013 0.000 0.198 383 E C 1.932 178.573 176.600 0.068 0.000 1.002 383 E CA 1.770 58.225 56.400 0.092 0.000 0.828 383 E CB -0.090 29.648 29.700 0.063 0.000 0.747 383 E HN 0.217 nan 8.360 nan 0.000 0.491 384 V N -1.385 118.569 119.914 0.067 0.000 3.305 384 V HA -0.061 4.051 4.120 -0.013 0.000 0.269 384 V C 1.744 177.904 176.094 0.110 0.000 1.157 384 V CA 0.925 63.278 62.300 0.087 0.000 1.157 384 V CB -0.471 31.400 31.823 0.079 0.000 0.772 384 V HN 0.233 nan 8.190 nan 0.000 0.498 385 L N 0.407 121.631 121.223 0.001 0.000 2.554 385 L HA 0.237 4.569 4.340 -0.013 0.000 0.226 385 L C 2.847 179.639 176.870 -0.130 0.000 1.137 385 L CA 0.709 55.435 54.840 -0.189 0.000 0.863 385 L CB -0.773 41.174 42.059 -0.186 0.000 0.985 385 L HN 0.386 nan 8.230 nan 0.000 0.451 386 A N 0.623 123.434 122.820 -0.016 0.000 1.917 386 A HA -0.280 4.032 4.320 -0.013 0.000 0.219 386 A C 2.276 179.877 177.584 0.029 0.000 1.182 386 A CA 2.052 54.086 52.037 -0.006 0.000 0.633 386 A CB -0.418 18.576 19.000 -0.011 0.000 0.819 386 A HN 0.470 nan 8.150 nan 0.000 0.448 387 E N -0.460 119.786 120.200 0.078 0.000 2.153 387 E HA -0.096 4.246 4.350 -0.013 0.000 0.194 387 E C 2.151 178.811 176.600 0.099 0.000 0.988 387 E CA 0.842 57.319 56.400 0.128 0.000 0.811 387 E CB -0.236 29.575 29.700 0.185 0.000 0.746 387 E HN 0.589 nan 8.360 nan 0.000 0.466 388 A N 1.092 123.902 122.820 -0.017 0.000 1.883 388 A HA -0.199 4.114 4.320 -0.013 0.000 0.217 388 A C 1.991 179.569 177.584 -0.010 0.000 1.186 388 A CA 1.388 53.368 52.037 -0.095 0.000 0.624 388 A CB -0.503 18.177 19.000 -0.534 0.000 0.822 388 A HN 0.260 nan 8.150 nan 0.000 0.444 389 I N 0.239 120.810 120.570 0.001 0.000 2.163 389 I HA -0.268 3.895 4.170 -0.013 0.000 0.243 389 I C 2.590 178.783 176.117 0.127 0.000 1.085 389 I CA 1.783 63.136 61.300 0.088 0.000 1.347 389 I CB -1.612 36.481 38.000 0.155 0.000 1.044 389 I HN 0.579 nan 8.210 nan 0.000 0.408 390 Q N 0.505 120.379 119.800 0.122 0.000 2.050 390 Q HA -0.197 4.135 4.340 -0.013 0.000 0.202 390 Q C 2.046 178.118 176.000 0.119 0.000 0.980 390 Q CA 2.548 58.435 55.803 0.140 0.000 0.840 390 Q CB 0.009 28.839 28.738 0.154 0.000 0.898 390 Q HN 0.496 nan 8.270 nan 0.000 0.424 391 T N 0.540 115.154 114.554 0.101 0.000 2.867 391 T HA -0.003 4.340 4.350 -0.013 0.000 0.268 391 T C 1.075 175.812 174.700 0.061 0.000 1.057 391 T CA 0.535 62.681 62.100 0.076 0.000 1.136 391 T CB -0.055 68.861 68.868 0.079 0.000 0.874 391 T HN 0.027 nan 8.240 nan 0.000 0.466 395 R N 0.889 121.316 120.500 -0.121 0.000 2.117 395 R HA -0.113 4.219 4.340 -0.013 0.000 0.243 395 R C 0.433 176.463 176.300 -0.450 0.000 1.143 395 R CA 1.827 57.723 56.100 -0.341 0.000 0.968 395 R CB -0.074 29.896 30.300 -0.551 0.000 0.863 395 R HN 0.201 nan 8.270 nan 0.000 0.444 396 Y N 0.564 120.875 120.300 0.018 0.000 2.645 396 Y HA 0.273 4.816 4.550 -0.013 0.000 0.307 396 Y C -0.132 175.776 175.900 0.012 0.000 1.151 396 Y CA -0.212 57.895 58.100 0.012 0.000 1.291 396 Y CB -0.484 37.980 38.460 0.007 0.000 1.135 396 Y HN 0.205 nan 8.280 nan 0.000 0.523 397 N N 0.201 118.945 118.700 0.073 0.000 2.725 397 N HA -0.193 4.539 4.740 -0.013 0.000 0.249 397 N C -1.043 174.507 175.510 0.068 0.000 1.103 397 N CA 0.320 53.404 53.050 0.056 0.000 0.707 397 N CB -0.434 38.082 38.487 0.048 0.000 1.043 397 N HN 0.261 nan 8.380 nan 0.000 0.553 398 E N -0.009 120.242 120.200 0.085 0.000 2.290 398 E HA 0.091 4.433 4.350 -0.013 0.000 0.277 398 E C -1.179 175.463 176.600 0.069 0.000 1.035 398 E CA -1.403 55.041 56.400 0.075 0.000 0.873 398 E CB 0.718 30.468 29.700 0.083 0.000 1.029 398 E HN 0.210 nan 8.360 nan 0.000 0.419 399 P HA -0.041 nan 4.420 nan 0.000 0.213 399 P C 0.066 177.408 177.300 0.072 0.000 1.170 399 P CA 0.978 64.112 63.100 0.057 0.000 0.889 399 P CB 0.316 32.043 31.700 0.046 0.000 0.782 400 N N -0.846 117.901 118.700 0.079 0.000 2.558 400 N HA 0.308 5.040 4.740 -0.013 0.000 0.281 400 N C 1.056 176.638 175.510 0.121 0.000 1.219 400 N CA -0.081 53.026 53.050 0.096 0.000 0.942 400 N CB -0.043 38.491 38.487 0.079 0.000 1.241 400 N HN 0.007 nan 8.380 nan 0.000 0.511 401 A N -0.001 122.899 122.820 0.133 0.000 1.917 401 A HA -0.266 4.046 4.320 -0.013 0.000 0.219 401 A C 1.907 179.596 177.584 0.174 0.000 1.182 401 A CA 1.338 53.468 52.037 0.155 0.000 0.633 401 A CB -0.715 18.372 19.000 0.145 0.000 0.819 401 A HN 0.605 nan 8.150 nan 0.000 0.448 402 Y N 0.486 120.822 120.300 0.060 0.000 2.163 402 Y HA -0.033 4.510 4.550 -0.013 0.000 0.288 402 Y C 2.744 178.666 175.900 0.037 0.000 1.136 402 Y CA 2.593 60.720 58.100 0.045 0.000 1.147 402 Y CB -0.812 37.669 38.460 0.036 0.000 0.987 402 Y HN 0.427 nan 8.280 nan 0.000 0.509 403 E N 0.684 120.879 120.200 -0.009 0.000 2.085 403 E HA -0.275 4.068 4.350 -0.013 0.000 0.194 403 E C 1.936 178.470 176.600 -0.109 0.000 0.994 403 E CA 1.861 58.199 56.400 -0.104 0.000 0.801 403 E CB -0.911 28.809 29.700 0.032 0.000 0.743 403 E HN 0.807 nan 8.360 nan 0.000 0.453 404 Q N -0.706 119.088 119.800 -0.009 0.000 2.096 404 Q HA -0.060 4.272 4.340 -0.013 0.000 0.204 404 Q C 2.510 178.465 176.000 -0.076 0.000 0.982 404 Q CA 1.540 57.374 55.803 0.052 0.000 0.850 404 Q CB -0.187 28.679 28.738 0.214 0.000 0.901 404 Q HN 0.524 nan 8.270 nan 0.000 0.422 405 L N 0.336 121.478 121.223 -0.134 0.000 2.156 405 L HA -0.152 4.180 4.340 -0.013 0.000 0.208 405 L C 2.275 178.971 176.870 -0.291 0.000 1.095 405 L CA 0.858 55.532 54.840 -0.278 0.000 0.770 405 L CB -0.143 41.819 42.059 -0.162 0.000 0.914 405 L HN -0.004 nan 8.230 nan 0.000 0.439 406 K N 0.257 120.455 120.400 -0.337 0.000 2.057 406 K HA -0.152 4.160 4.320 -0.013 0.000 0.207 406 K C 2.355 178.836 176.600 -0.198 0.000 1.049 406 K CA 1.664 57.764 56.287 -0.311 0.000 0.931 406 K CB -0.572 31.663 32.500 -0.442 0.000 0.714 406 K HN 0.419 nan 8.250 nan 0.000 0.440 407 E N 1.276 121.375 120.200 -0.168 0.000 2.110 407 E HA -0.130 4.212 4.350 -0.013 0.000 0.193 407 E C 1.987 178.512 176.600 -0.126 0.000 0.988 407 E CA 1.418 57.753 56.400 -0.108 0.000 0.804 407 E CB -0.685 28.980 29.700 -0.059 0.000 0.745 407 E HN 0.199 nan 8.360 nan 0.000 0.458 408 L N 1.308 122.406 121.223 -0.209 0.000 1.988 408 L HA -0.105 4.227 4.340 -0.013 0.000 0.207 408 L C 2.927 179.683 176.870 -0.190 0.000 1.071 408 L CA 3.276 57.957 54.840 -0.265 0.000 0.744 408 L CB -0.820 40.885 42.059 -0.590 0.000 0.893 408 L HN 0.483 nan 8.230 nan 0.000 0.433 409 T N -2.620 111.820 114.554 -0.191 0.000 2.881 409 T HA -0.151 4.192 4.350 -0.013 0.000 0.270 409 T C 2.012 176.664 174.700 -0.079 0.000 1.068 409 T CA 1.509 63.536 62.100 -0.121 0.000 1.131 409 T CB -0.865 67.940 68.868 -0.106 0.000 0.871 409 T HN 0.446 nan 8.240 nan 0.000 0.479 410 R N 0.913 121.363 120.500 -0.083 0.000 2.297 410 R HA 0.553 4.885 4.340 -0.013 0.000 0.197 410 R C 2.397 178.671 176.300 -0.044 0.000 0.943 410 R CA 0.804 56.871 56.100 -0.054 0.000 1.038 410 R CB -1.082 29.185 30.300 -0.054 0.000 0.957 410 R HN 0.619 nan 8.270 nan 0.000 0.484 411 G N -2.551 106.217 108.800 -0.052 0.000 2.850 411 G HA2 0.421 4.373 3.960 -0.013 0.000 0.211 411 G HA3 0.421 4.373 3.960 -0.013 0.000 0.211 411 G C 0.566 175.445 174.900 -0.034 0.000 1.124 411 G CA 1.213 46.289 45.100 -0.039 0.000 0.769 411 G HN 0.928 nan 8.290 nan 0.000 0.535 415 D N 4.598 124.916 120.400 -0.136 0.000 2.781 415 D HA 0.641 5.274 4.640 -0.013 0.000 0.295 415 D C 0.812 176.766 176.300 -0.576 0.000 1.143 415 D CA -0.150 53.599 54.000 -0.419 0.000 1.076 415 D CB 0.728 41.290 40.800 -0.397 0.000 1.444 415 D HN 0.394 nan 8.370 nan 0.000 0.567 416 A N -0.362 121.774 122.820 -1.139 0.000 1.883 416 A HA -0.072 4.241 4.320 -0.013 0.000 0.217 416 A C 2.209 179.582 177.584 -0.351 0.000 1.186 416 A CA 3.332 54.826 52.037 -0.905 0.000 0.624 416 A CB -1.797 16.588 19.000 -1.026 0.000 0.822 416 A HN 0.753 nan 8.150 nan 0.000 0.444 417 E N 0.520 120.544 120.200 -0.293 0.000 2.023 417 E HA -0.307 4.036 4.350 -0.013 0.000 0.196 417 E C 1.662 178.210 176.600 -0.086 0.000 1.003 417 E CA 1.836 58.144 56.400 -0.153 0.000 0.809 417 E CB -1.481 28.138 29.700 -0.134 0.000 0.755 417 E HN 0.910 nan 8.360 nan 0.000 0.449 418 N N -0.101 118.549 118.700 -0.084 0.000 2.205 418 N HA -0.084 4.648 4.740 -0.013 0.000 0.186 418 N C 1.820 177.348 175.510 0.030 0.000 1.015 418 N CA 1.096 54.131 53.050 -0.025 0.000 0.862 418 N CB -0.094 38.370 38.487 -0.039 0.000 0.986 418 N HN 0.239 nan 8.380 nan 0.000 0.429 419 L N 1.744 122.975 121.223 0.012 0.000 2.005 419 L HA -0.160 4.172 4.340 -0.013 0.000 0.207 419 L C 2.771 179.713 176.870 0.119 0.000 1.072 419 L CA 1.871 56.766 54.840 0.090 0.000 0.744 419 L CB -1.024 41.098 42.059 0.106 0.000 0.895 419 L HN 0.173 nan 8.230 nan 0.000 0.433 420 K N -0.003 120.428 120.400 0.052 0.000 2.034 420 K HA -0.278 4.035 4.320 -0.013 0.000 0.214 420 K C 2.349 178.974 176.600 0.041 0.000 1.051 420 K CA 2.795 59.105 56.287 0.038 0.000 0.931 420 K CB -1.750 30.751 32.500 0.000 0.000 0.715 420 K HN 0.463 nan 8.250 nan 0.000 0.446 421 K N 0.043 120.467 120.400 0.040 0.000 2.074 421 K HA -0.068 4.244 4.320 -0.013 0.000 0.209 421 K C 2.136 178.781 176.600 0.074 0.000 1.048 421 K CA 1.904 58.216 56.287 0.041 0.000 0.926 421 K CB -1.048 31.474 32.500 0.036 0.000 0.713 421 K HN 0.596 nan 8.250 nan 0.000 0.444 422 F N 0.729 120.668 119.950 -0.018 0.000 2.113 422 F HA 0.007 4.526 4.527 -0.012 0.000 0.297 422 F C 2.116 177.912 175.800 -0.008 0.000 1.103 422 F CA 1.330 59.322 58.000 -0.012 0.000 1.248 422 F CB -0.080 38.914 39.000 -0.009 0.000 0.999 422 F HN 0.135 nan 8.300 nan 0.000 0.475 423 I N 0.975 121.562 120.570 0.030 0.000 2.163 423 I HA -0.365 3.797 4.170 -0.013 0.000 0.243 423 I C 2.744 178.777 176.117 -0.140 0.000 1.085 423 I CA 1.988 63.252 61.300 -0.060 0.000 1.347 423 I CB -0.973 37.052 38.000 0.042 0.000 1.044 423 I HN 0.227 nan 8.210 nan 0.000 0.408 424 K N 0.153 120.496 120.400 -0.094 0.000 2.209 424 K HA -0.150 4.163 4.320 -0.013 0.000 0.204 424 K C 1.836 178.356 176.600 -0.133 0.000 1.048 424 K CA 2.061 58.293 56.287 -0.092 0.000 0.940 424 K CB -1.676 30.791 32.500 -0.055 0.000 0.729 424 K HN 0.434 nan 8.250 nan 0.000 0.451 425 T N 0.964 115.400 114.554 -0.197 0.000 3.148 425 T HA 0.262 4.604 4.350 -0.013 0.000 0.253 425 T C 0.545 175.085 174.700 -0.267 0.000 1.134 425 T CA -0.123 61.850 62.100 -0.213 0.000 1.051 425 T CB -0.435 68.308 68.868 -0.209 0.000 0.959 425 T HN 0.342 nan 8.240 nan 0.000 0.525 426 L N 1.872 122.918 121.223 -0.295 0.000 2.399 426 L HA 0.367 4.700 4.340 -0.013 0.000 0.266 426 L C 0.462 177.240 176.870 -0.153 0.000 1.114 426 L CA -0.762 53.927 54.840 -0.252 0.000 0.804 426 L CB 0.813 42.721 42.059 -0.252 0.000 1.146 426 L HN 0.052 nan 8.230 nan 0.000 0.451 427 S N 1.043 116.675 115.700 -0.113 0.000 2.695 427 S HA 0.731 5.194 4.470 -0.013 0.000 0.275 427 S C -0.208 174.334 174.600 -0.098 0.000 1.203 427 S CA -0.637 57.508 58.200 -0.091 0.000 1.061 427 S CB 0.146 63.309 63.200 -0.061 0.000 1.152 427 S HN 0.532 nan 8.310 nan 0.000 0.495 428 I N 0.364 120.840 120.570 -0.157 0.000 2.994 428 I HA 0.884 5.046 4.170 -0.013 0.000 0.306 428 I C -3.093 172.822 176.117 -0.337 0.000 1.195 428 I CA -3.046 58.075 61.300 -0.299 0.000 1.001 428 I CB 0.569 38.430 38.000 -0.232 0.000 1.244 428 I HN 0.407 nan 8.210 nan 0.000 0.437 429 P HA 0.222 nan 4.420 nan 0.000 0.267 429 P C 0.406 177.584 177.300 -0.203 0.000 1.200 429 P CA -0.000 62.906 63.100 -0.323 0.000 0.772 429 P CB 0.711 32.188 31.700 -0.371 0.000 0.855 430 E N 2.300 122.423 120.200 -0.127 0.000 2.097 430 E HA -0.235 4.107 4.350 -0.013 0.000 0.196 430 E C 2.188 178.749 176.600 -0.064 0.000 1.000 430 E CA 2.139 58.489 56.400 -0.084 0.000 0.804 430 E CB -0.616 29.048 29.700 -0.060 0.000 0.740 430 E HN 0.701 nan 8.360 nan 0.000 0.454 431 E N 0.978 121.143 120.200 -0.058 0.000 2.077 431 E HA -0.096 4.246 4.350 -0.013 0.000 0.193 431 E C 2.131 178.720 176.600 -0.019 0.000 0.989 431 E CA 1.631 58.014 56.400 -0.027 0.000 0.800 431 E CB -0.772 28.922 29.700 -0.011 0.000 0.746 431 E HN 0.319 nan 8.360 nan 0.000 0.452 432 A N 0.968 123.757 122.820 -0.051 0.000 1.908 432 A HA -0.218 4.094 4.320 -0.013 0.000 0.218 432 A C 2.325 179.903 177.584 -0.011 0.000 1.181 432 A CA 2.033 54.061 52.037 -0.016 0.000 0.627 432 A CB -0.313 18.626 19.000 -0.101 0.000 0.818 432 A HN 0.464 nan 8.150 nan 0.000 0.445 433 K N -0.417 119.954 120.400 -0.047 0.000 2.009 433 K HA -0.124 4.188 4.320 -0.013 0.000 0.210 433 K C 2.380 178.977 176.600 -0.004 0.000 1.049 433 K CA 1.269 57.538 56.287 -0.029 0.000 0.929 433 K CB -0.426 32.044 32.500 -0.050 0.000 0.714 433 K HN 0.436 nan 8.250 nan 0.000 0.440 434 A N 1.831 124.646 122.820 -0.007 0.000 1.917 434 A HA -0.235 4.078 4.320 -0.013 0.000 0.219 434 A C 1.982 179.578 177.584 0.020 0.000 1.182 434 A CA 1.774 53.814 52.037 0.005 0.000 0.633 434 A CB -0.405 18.596 19.000 0.001 0.000 0.819 434 A HN 0.225 nan 8.150 nan 0.000 0.448 435 E N -0.108 120.106 120.200 0.024 0.000 2.106 435 E HA -0.013 4.329 4.350 -0.013 0.000 0.192 435 E C 1.088 177.709 176.600 0.035 0.000 0.984 435 E CA 0.209 56.629 56.400 0.033 0.000 0.806 435 E CB -0.462 29.263 29.700 0.042 0.000 0.750 435 E HN 0.648 nan 8.360 nan 0.000 0.458 439 L N 3.257 124.515 121.223 0.059 0.000 2.456 439 L HA 0.199 4.531 4.340 -0.013 0.000 0.272 439 L C 0.067 176.938 176.870 0.002 0.000 1.189 439 L CA 1.257 56.104 54.840 0.011 0.000 0.846 439 L CB 0.803 42.830 42.059 -0.054 0.000 1.111 439 L HN 0.324 nan 8.230 nan 0.000 0.475 440 T N 1.132 115.599 114.554 -0.145 0.000 2.896 440 T HA 0.548 4.890 4.350 -0.013 0.000 0.297 440 T C -2.280 172.129 174.700 -0.485 0.000 1.108 440 T CA -1.565 60.244 62.100 -0.484 0.000 1.004 440 T CB 1.667 70.367 68.868 -0.281 0.000 1.159 440 T HN 0.353 nan 8.240 nan 0.000 0.499 441 P HA -0.110 nan 4.420 nan 0.000 0.215 441 P C 1.300 178.473 177.300 -0.211 0.000 1.153 441 P CA 1.409 64.269 63.100 -0.401 0.000 0.853 441 P CB -0.021 31.375 31.700 -0.506 0.000 0.788 442 E N -0.405 119.658 120.200 -0.229 0.000 2.338 442 E HA -0.106 4.237 4.350 -0.013 0.000 0.197 442 E C 0.914 177.463 176.600 -0.086 0.000 1.007 442 E CA 1.452 57.769 56.400 -0.138 0.000 0.849 442 E CB -1.116 28.511 29.700 -0.120 0.000 0.774 442 E HN 0.241 nan 8.360 nan 0.000 0.506 443 T N -2.653 111.859 114.554 -0.070 0.000 3.145 443 T HA 0.040 4.382 4.350 -0.013 0.000 0.255 443 T C -0.145 174.594 174.700 0.065 0.000 1.039 443 T CA -0.548 61.544 62.100 -0.013 0.000 0.928 443 T CB -0.200 68.663 68.868 -0.009 0.000 1.029 443 T HN 0.244 nan 8.240 nan 0.000 0.554 444 Y N 2.958 123.192 120.300 -0.109 0.000 2.696 444 Y HA 0.402 4.944 4.550 -0.012 0.000 0.378 444 Y C 1.191 177.049 175.900 -0.071 0.000 1.012 444 Y CA -1.380 56.670 58.100 -0.083 0.000 1.396 444 Y CB -0.010 38.392 38.460 -0.096 0.000 1.415 444 Y HN 0.315 nan 8.280 nan 0.000 0.569 445 T N -1.984 112.494 114.554 -0.125 0.000 3.069 445 T HA 0.447 4.789 4.350 -0.013 0.000 0.252 445 T C 1.388 175.978 174.700 -0.183 0.000 1.053 445 T CA 0.307 62.300 62.100 -0.179 0.000 0.964 445 T CB -0.229 68.574 68.868 -0.109 0.000 1.005 445 T HN 0.666 nan 8.240 nan 0.000 0.532 446 G N 2.729 111.422 108.800 -0.178 0.000 2.622 446 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.307 446 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.307 446 G C 0.407 175.267 174.900 -0.066 0.000 1.226 446 G CA 0.400 45.426 45.100 -0.123 0.000 0.997 446 G HN 0.597 nan 8.290 nan 0.000 0.551 447 L N 1.886 123.073 121.223 -0.061 0.000 2.741 447 L HA 0.453 4.785 4.340 -0.013 0.000 0.237 447 L C 2.843 179.692 176.870 -0.034 0.000 1.178 447 L CA 0.691 55.511 54.840 -0.034 0.000 0.973 447 L CB -0.235 41.811 42.059 -0.021 0.000 1.255 447 L HN 0.745 nan 8.230 nan 0.000 0.498 448 A N 1.190 123.978 122.820 -0.053 0.000 1.881 448 A HA -0.321 3.991 4.320 -0.013 0.000 0.219 448 A C 2.506 180.075 177.584 -0.027 0.000 1.215 448 A CA 2.959 54.967 52.037 -0.049 0.000 0.648 448 A CB -0.973 17.986 19.000 -0.069 0.000 0.832 448 A HN 0.509 nan 8.150 nan 0.000 0.455 449 T N -3.053 111.488 114.554 -0.023 0.000 2.821 449 T HA -0.146 4.196 4.350 -0.013 0.000 0.267 449 T C 1.854 176.558 174.700 0.006 0.000 1.046 449 T CA 1.680 63.776 62.100 -0.007 0.000 1.139 449 T CB -0.373 68.490 68.868 -0.008 0.000 0.871 449 T HN 0.460 nan 8.240 nan 0.000 0.454 450 Q N 1.005 120.807 119.800 0.004 0.000 2.084 450 Q HA 0.158 4.490 4.340 -0.013 0.000 0.202 450 Q C 2.351 178.367 176.000 0.027 0.000 0.978 450 Q CA 1.437 57.248 55.803 0.013 0.000 0.844 450 Q CB -0.656 28.087 28.738 0.007 0.000 0.898 450 Q HN 0.508 nan 8.270 nan 0.000 0.426 451 L N -0.696 120.542 121.223 0.023 0.000 2.093 451 L HA -0.163 4.169 4.340 -0.013 0.000 0.208 451 L C 2.116 179.034 176.870 0.079 0.000 1.085 451 L CA 0.620 55.487 54.840 0.045 0.000 0.755 451 L CB -0.379 41.693 42.059 0.021 0.000 0.904 451 L HN 0.116 nan 8.230 nan 0.000 0.435 452 V N 0.157 120.102 119.914 0.052 0.000 2.295 452 V HA -0.321 3.791 4.120 -0.013 0.000 0.246 452 V C 2.548 178.712 176.094 0.116 0.000 1.049 452 V CA 2.065 64.408 62.300 0.071 0.000 1.024 452 V CB -0.577 31.265 31.823 0.031 0.000 0.648 452 V HN 0.480 nan 8.190 nan 0.000 0.447 453 K N 0.693 121.137 120.400 0.074 0.000 2.097 453 K HA -0.171 4.142 4.320 -0.013 0.000 0.206 453 K C 2.053 178.697 176.600 0.074 0.000 1.049 453 K CA 1.674 58.000 56.287 0.065 0.000 0.933 453 K CB -0.320 32.202 32.500 0.037 0.000 0.717 453 K HN 0.418 nan 8.250 nan 0.000 0.442 454 A N 0.774 123.642 122.820 0.079 0.000 2.066 454 A HA -0.030 4.283 4.320 -0.013 0.000 0.218 454 A C 0.764 178.393 177.584 0.075 0.000 1.157 454 A CA 0.134 52.208 52.037 0.061 0.000 0.670 454 A CB -0.483 18.549 19.000 0.054 0.000 0.804 454 A HN 0.428 nan 8.150 nan 0.000 0.453 455 F N 1.220 121.170 119.950 0.001 0.000 2.538 455 F HA 0.424 4.943 4.527 -0.013 0.000 0.371 455 F C 0.620 176.421 175.800 0.003 0.000 1.087 455 F CA 0.564 58.565 58.000 0.003 0.000 1.250 455 F CB 0.588 39.593 39.000 0.008 0.000 1.110 455 F HN 0.121 nan 8.300 nan 0.000 0.570 456 S N 0.000 115.116 115.700 -0.973 0.000 2.498 456 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 456 S CA 0.000 57.739 58.200 -0.769 0.000 1.107 456 S CB 0.000 63.006 63.200 -0.324 0.000 0.593 456 S HN 0.000 nan 8.310 nan 0.000 0.517