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 3ehn_1_B DATA FIRST_RESID 34 DATA SEQUENCE LGPLKYGARF MNMQQRVIPI GSPSLTTGPG NDLQNTDLIS SGNYIGYFGN DATA SEQUENCE NNNWGFNNEA NWNFTDSRMN YAYQNFYSQI FLPWNEIYEI AKDSDSPSEQ DATA SEQUENCE AILEIANIVR NIAWLRATDV FGPIAYNSAG DGSIAPKFDS QEVVYRSMLA DATA SEQUENCE DLSKSVELLN TISYSVMAQY DLIYNGNVQN WVKLANSLML RIVVRVHFID DATA SEQUENCE ETLAKEYITK ALDPKNGGVI EDISSEAKIK SSDKMPLLNS MLASVNEYNE DATA SEQUENCE TRMGATIWGY LDGYKDPRLS AYFTEGTYGS GSWAQTGYFP VAPTNSKSKS DATA SEQUENCE ETSYSAKFAS RPKVDSNSPL YWFRASETYF LKAEAALYNL IGGDPKTFYE DATA SEQUENCE QGINISFQEQ GVSGVATYLS GTGKPTGLTG SNYKYGTYNH DLSIGNTSPK DATA SEQUENCE WDDYTGNLSK QEEQLQKIIT QKYLALYPNA VEAWTEYRRT GFPYLMKPMD DATA SEQUENCE EAAPGRIGAS IEDCRVPERF RFAPTAYNSN PNMAEIPTLL GGGDIGATKL DATA SEQUENCE WWVRSNRPKQ PN 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.918 176.870 0.081 0.000 1.165 34 L CA 0.000 54.882 54.840 0.070 0.000 0.813 34 L CB 0.000 42.118 42.059 0.098 0.000 0.961 35 G N 1.095 109.982 108.800 0.145 0.000 2.404 35 G HA2 -0.079 3.883 3.960 0.003 0.000 0.215 35 G HA3 -0.079 3.883 3.960 0.003 0.000 0.215 35 G C -1.199 173.660 174.900 -0.069 0.000 1.174 35 G CA 1.237 46.392 45.100 0.092 0.000 0.780 35 G HN 0.405 nan 8.290 nan 0.000 0.537 36 P HA 0.107 nan 4.420 nan 0.000 0.242 36 P C 0.605 177.895 177.300 -0.016 0.000 1.198 36 P CA 0.674 63.832 63.100 0.097 0.000 0.756 36 P CB 0.156 31.949 31.700 0.154 0.000 0.911 37 L N -2.979 118.195 121.223 -0.082 0.000 3.316 37 L HA 0.233 4.575 4.340 0.003 0.000 0.300 37 L C 1.542 178.279 176.870 -0.221 0.000 1.128 37 L CA 1.110 55.879 54.840 -0.119 0.000 1.111 37 L CB 0.299 42.306 42.059 -0.087 0.000 1.687 37 L HN -0.287 nan 8.230 nan 0.000 0.594 38 K N -2.037 118.166 120.400 -0.329 0.000 2.410 38 K HA 0.249 4.571 4.320 0.003 0.000 0.204 38 K C 0.790 176.964 176.600 -0.709 0.000 1.268 38 K CA 0.672 56.569 56.287 -0.651 0.000 0.896 38 K CB 0.639 32.486 32.500 -1.087 0.000 1.401 38 K HN 0.065 nan 8.250 nan 0.000 0.479 39 Y N -0.566 119.616 120.300 -0.196 0.000 2.432 39 Y HA 0.273 4.824 4.550 0.003 0.000 0.252 39 Y C 1.925 177.660 175.900 -0.274 0.000 1.097 39 Y CA -0.205 57.774 58.100 -0.202 0.000 1.250 39 Y CB -0.224 38.113 38.460 -0.204 0.000 1.245 39 Y HN 0.071 nan 8.280 nan 0.000 0.522 40 G N 1.395 109.938 108.800 -0.428 0.000 2.631 40 G HA2 -0.378 3.584 3.960 0.003 0.000 0.219 40 G HA3 -0.378 3.584 3.960 0.003 0.000 0.219 40 G C 1.884 176.492 174.900 -0.486 0.000 1.214 40 G CA 1.874 46.252 45.100 -1.202 0.000 0.785 40 G HN 0.460 nan 8.290 nan 0.000 0.596 41 A N 0.467 123.132 122.820 -0.258 0.000 1.898 41 A HA 0.031 4.353 4.320 0.003 0.000 0.216 41 A C 2.458 180.042 177.584 -0.001 0.000 1.181 41 A CA 1.625 53.626 52.037 -0.060 0.000 0.620 41 A CB -0.366 18.605 19.000 -0.047 0.000 0.819 41 A HN 0.398 nan 8.150 nan 0.000 0.442 42 R N -1.934 118.566 120.500 0.001 0.000 2.152 42 R HA -0.110 4.232 4.340 0.003 0.000 0.232 42 R C 1.884 178.264 176.300 0.133 0.000 1.117 42 R CA 1.457 57.585 56.100 0.047 0.000 0.981 42 R CB -0.426 29.893 30.300 0.033 0.000 0.870 42 R HN 0.573 nan 8.270 nan 0.000 0.451 43 F N 1.252 121.194 119.950 -0.014 0.000 2.187 43 F HA 0.005 4.534 4.527 0.004 0.000 0.295 43 F C 2.116 177.962 175.800 0.077 0.000 1.091 43 F CA 1.132 59.145 58.000 0.022 0.000 1.308 43 F CB -0.117 38.888 39.000 0.008 0.000 1.030 43 F HN -0.151 nan 8.300 nan 0.000 0.487 44 M N -0.076 119.494 119.600 -0.050 0.000 2.132 44 M HA -0.205 4.277 4.480 0.003 0.000 0.263 44 M C 1.959 178.216 176.300 -0.070 0.000 1.065 44 M CA 1.889 57.124 55.300 -0.107 0.000 1.122 44 M CB -0.993 31.633 32.600 0.044 0.000 1.365 44 M HN 0.213 nan 8.290 nan 0.000 0.411 45 N N 0.662 119.354 118.700 -0.013 0.000 2.348 45 N HA -0.117 4.624 4.740 0.003 0.000 0.185 45 N C 1.454 176.962 175.510 -0.005 0.000 1.019 45 N CA 1.401 54.452 53.050 0.001 0.000 0.880 45 N CB -0.028 38.468 38.487 0.016 0.000 0.965 45 N HN 0.315 nan 8.380 nan 0.000 0.437 46 M N -0.382 119.207 119.600 -0.019 0.000 2.160 46 M HA -0.058 4.424 4.480 0.003 0.000 0.264 46 M C 1.962 178.251 176.300 -0.017 0.000 1.073 46 M CA 1.090 56.384 55.300 -0.009 0.000 1.142 46 M CB -0.183 32.449 32.600 0.054 0.000 1.358 46 M HN 0.224 nan 8.290 nan 0.000 0.422 47 Q N 0.151 119.918 119.800 -0.054 0.000 2.181 47 Q HA -0.220 4.122 4.340 0.003 0.000 0.205 47 Q C 1.836 177.969 176.000 0.222 0.000 0.980 47 Q CA 1.267 57.163 55.803 0.154 0.000 0.862 47 Q CB -0.209 28.515 28.738 -0.024 0.000 0.905 47 Q HN 0.629 nan 8.270 nan 0.000 0.429 48 Q N -0.288 119.556 119.800 0.073 0.000 2.245 48 Q HA 0.001 4.343 4.340 0.003 0.000 0.201 48 Q C 1.815 177.837 176.000 0.036 0.000 0.955 48 Q CA 0.364 56.206 55.803 0.065 0.000 0.870 48 Q CB 0.270 29.021 28.738 0.022 0.000 0.945 48 Q HN 0.185 nan 8.270 nan 0.000 0.461 49 R N 0.219 120.720 120.500 0.001 0.000 2.236 49 R HA -0.002 4.340 4.340 0.003 0.000 0.208 49 R C 2.116 178.363 176.300 -0.088 0.000 1.036 49 R CA 0.399 56.477 56.100 -0.036 0.000 1.001 49 R CB -0.535 29.749 30.300 -0.026 0.000 0.896 49 R HN 0.142 nan 8.270 nan 0.000 0.464 50 V N 1.363 121.187 119.914 -0.150 0.000 2.219 50 V HA -0.171 3.951 4.120 0.003 0.000 0.248 50 V C 1.479 177.443 176.094 -0.218 0.000 1.053 50 V CA 1.543 63.643 62.300 -0.332 0.000 1.009 50 V CB -0.202 31.076 31.823 -0.909 0.000 0.636 50 V HN 0.148 nan 8.190 nan 0.000 0.445 51 I N 1.011 121.514 120.570 -0.111 0.000 2.466 51 I HA 0.335 4.507 4.170 0.003 0.000 0.279 51 I C -2.627 173.486 176.117 -0.006 0.000 1.033 51 I CA -1.977 59.301 61.300 -0.037 0.000 1.123 51 I CB 1.661 39.701 38.000 0.067 0.000 1.237 51 I HN 0.134 nan 8.210 nan 0.000 0.460 52 P HA -0.104 nan 4.420 nan 0.000 0.255 52 P C -0.803 176.487 177.300 -0.017 0.000 1.123 52 P CA 0.869 63.938 63.100 -0.051 0.000 0.766 52 P CB 0.195 31.842 31.700 -0.089 0.000 0.705 53 I N 2.784 123.351 120.570 -0.005 0.000 2.882 53 I HA 0.762 4.933 4.170 0.003 0.000 0.298 53 I C -0.537 175.579 176.117 -0.002 0.000 1.462 53 I CA -0.215 61.082 61.300 -0.005 0.000 1.000 53 I CB 2.135 40.135 38.000 0.000 0.000 1.340 53 I HN 0.439 nan 8.210 nan 0.000 0.462 54 G N 2.320 111.116 108.800 -0.007 0.000 2.645 54 G HA2 0.542 4.504 3.960 0.003 0.000 0.292 54 G HA3 0.542 4.504 3.960 0.003 0.000 0.292 54 G C -1.705 173.192 174.900 -0.005 0.000 1.415 54 G CA -0.492 44.608 45.100 -0.000 0.000 0.785 54 G HN 0.653 nan 8.290 nan 0.000 0.483 55 S N -0.302 115.399 115.700 0.001 0.000 2.580 55 S HA 0.410 4.882 4.470 0.003 0.000 0.274 55 S C -1.045 173.554 174.600 -0.001 0.000 1.329 55 S CA -1.088 57.112 58.200 -0.001 0.000 1.036 55 S CB 1.325 64.529 63.200 0.006 0.000 0.919 55 S HN 0.223 nan 8.310 nan 0.000 0.515 56 P HA -0.153 nan 4.420 nan 0.000 0.217 56 P C 1.415 178.716 177.300 0.003 0.000 1.151 56 P CA 1.598 64.695 63.100 -0.005 0.000 0.849 56 P CB -0.101 31.594 31.700 -0.008 0.000 0.787 57 S N -1.708 113.995 115.700 0.006 0.000 2.584 57 S HA -0.074 4.398 4.470 0.003 0.000 0.240 57 S C 1.507 176.117 174.600 0.016 0.000 0.975 57 S CA 0.837 59.044 58.200 0.011 0.000 0.949 57 S CB -1.257 61.950 63.200 0.012 0.000 0.761 57 S HN 0.149 nan 8.310 nan 0.000 0.536 58 L N 0.621 121.854 121.223 0.016 0.000 2.640 58 L HA 0.151 4.492 4.340 0.003 0.000 0.230 58 L C 1.151 178.038 176.870 0.028 0.000 1.123 58 L CA 0.132 54.986 54.840 0.024 0.000 0.900 58 L CB -0.732 41.342 42.059 0.025 0.000 1.146 58 L HN 0.311 nan 8.230 nan 0.000 0.484 59 T N -0.485 114.081 114.554 0.020 0.000 14.059 59 T HA -0.385 3.967 4.350 0.003 0.000 0.419 59 T C 1.183 175.895 174.700 0.020 0.000 1.441 59 T CA 2.160 64.272 62.100 0.020 0.000 2.333 59 T CB -1.027 67.863 68.868 0.036 0.000 2.762 59 T HN 0.493 nan 8.240 nan 0.000 0.312 60 T N 0.255 114.837 114.554 0.046 0.000 3.129 60 T HA 0.381 4.733 4.350 0.003 0.000 0.251 60 T C 1.981 176.736 174.700 0.092 0.000 1.117 60 T CA 1.123 63.259 62.100 0.061 0.000 1.034 60 T CB -0.504 68.450 68.868 0.145 0.000 0.968 60 T HN 0.941 nan 8.240 nan 0.000 0.526 61 G N 2.992 111.838 108.800 0.078 0.000 2.586 61 G HA2 -0.181 3.780 3.960 0.003 0.000 0.218 61 G HA3 -0.181 3.780 3.960 0.003 0.000 0.218 61 G C -0.607 174.346 174.900 0.089 0.000 1.216 61 G CA 0.951 46.102 45.100 0.087 0.000 0.786 61 G HN 0.471 nan 8.290 nan 0.000 0.583 62 P HA 0.028 nan 4.420 nan 0.000 0.219 62 P C 2.094 179.413 177.300 0.032 0.000 1.150 62 P CA 1.521 64.642 63.100 0.035 0.000 0.814 62 P CB -0.429 31.278 31.700 0.011 0.000 0.787 63 G N -0.376 108.441 108.800 0.029 0.000 2.450 63 G HA2 -0.288 3.673 3.960 0.003 0.000 0.220 63 G HA3 -0.288 3.673 3.960 0.003 0.000 0.220 63 G C 1.404 176.353 174.900 0.082 0.000 1.130 63 G CA 0.932 46.040 45.100 0.013 0.000 0.760 63 G HN 0.341 nan 8.290 nan 0.000 0.557 64 N N 0.310 119.104 118.700 0.156 0.000 2.216 64 N HA -0.067 4.675 4.740 0.003 0.000 0.183 64 N C 1.564 177.204 175.510 0.217 0.000 1.017 64 N CA 0.797 53.982 53.050 0.226 0.000 0.861 64 N CB -0.052 38.581 38.487 0.243 0.000 0.986 64 N HN 0.123 nan 8.380 nan 0.000 0.428 65 D N 1.257 121.745 120.400 0.146 0.000 2.092 65 D HA -0.138 4.503 4.640 0.003 0.000 0.193 65 D C 1.896 178.135 176.300 -0.102 0.000 0.994 65 D CA 0.654 54.631 54.000 -0.039 0.000 0.828 65 D CB -0.459 40.302 40.800 -0.067 0.000 0.963 65 D HN 0.077 nan 8.370 nan 0.000 0.450 66 L N 0.703 121.895 121.223 -0.052 0.000 2.127 66 L HA -0.183 4.158 4.340 0.003 0.000 0.211 66 L C 2.126 178.981 176.870 -0.026 0.000 1.089 66 L CA 1.662 56.468 54.840 -0.057 0.000 0.757 66 L CB -0.442 41.595 42.059 -0.036 0.000 0.899 66 L HN 0.039 nan 8.230 nan 0.000 0.434 67 Q N -0.645 119.163 119.800 0.013 0.000 2.046 67 Q HA -0.242 4.100 4.340 0.003 0.000 0.200 67 Q C 2.094 178.103 176.000 0.014 0.000 0.975 67 Q CA 1.709 57.529 55.803 0.030 0.000 0.836 67 Q CB -0.276 28.510 28.738 0.081 0.000 0.896 67 Q HN 0.677 nan 8.270 nan 0.000 0.428 68 N N -0.613 118.102 118.700 0.025 0.000 2.453 68 N HA -0.122 4.620 4.740 0.003 0.000 0.183 68 N C 1.435 176.985 175.510 0.067 0.000 1.041 68 N CA 1.704 54.780 53.050 0.043 0.000 0.900 68 N CB 0.189 38.688 38.487 0.021 0.000 0.961 68 N HN 0.401 nan 8.380 nan 0.000 0.443 69 T N -3.800 110.727 114.554 -0.045 0.000 3.045 69 T HA 0.160 4.512 4.350 0.003 0.000 0.239 69 T C 0.913 175.660 174.700 0.077 0.000 1.008 69 T CA 0.456 62.519 62.100 -0.062 0.000 1.143 69 T CB 0.216 68.789 68.868 -0.491 0.000 0.894 69 T HN -0.078 nan 8.240 nan 0.000 0.451 70 D N 0.839 121.267 120.400 0.046 0.000 3.154 70 D HA 0.377 5.019 4.640 0.003 0.000 0.278 70 D C 2.154 178.566 176.300 0.186 0.000 1.460 70 D CA 0.069 54.142 54.000 0.122 0.000 1.114 70 D CB -0.295 40.597 40.800 0.155 0.000 1.151 70 D HN 0.134 nan 8.370 nan 0.000 0.376 71 L N 1.138 122.465 121.223 0.173 0.000 2.010 71 L HA -0.187 4.155 4.340 0.003 0.000 0.219 71 L C 2.334 179.314 176.870 0.184 0.000 1.077 71 L CA 1.557 56.476 54.840 0.131 0.000 0.773 71 L CB -0.815 41.189 42.059 -0.093 0.000 0.892 71 L HN 0.243 nan 8.230 nan 0.000 0.436 72 I N -4.176 116.438 120.570 0.073 0.000 3.968 72 I HA 0.083 4.254 4.170 0.003 0.000 0.328 72 I C 1.929 178.005 176.117 -0.070 0.000 1.290 72 I CA 0.364 61.701 61.300 0.061 0.000 1.163 72 I CB 0.253 38.226 38.000 -0.045 0.000 1.024 72 I HN 0.223 nan 8.210 nan 0.000 0.413 73 S N 1.453 117.027 115.700 -0.210 0.000 2.967 73 S HA 0.095 4.567 4.470 0.003 0.000 0.167 73 S C 1.948 175.671 174.600 -1.461 0.000 0.696 73 S CA 0.572 58.389 58.200 -0.638 0.000 0.874 73 S CB -0.751 62.383 63.200 -0.110 0.000 0.718 73 S HN 0.483 nan 8.310 nan 0.000 0.634 74 S N 2.178 117.256 115.700 -1.038 0.000 2.359 74 S HA -0.045 4.427 4.470 0.003 0.000 0.223 74 S C 2.163 176.421 174.600 -0.569 0.000 1.039 74 S CA 1.492 59.094 58.200 -0.997 0.000 1.042 74 S CB -1.915 61.066 63.200 -0.365 0.000 0.915 74 S HN 0.918 nan 8.310 nan 0.000 0.439 75 G N 2.030 110.687 108.800 -0.239 0.000 2.470 75 G HA2 -0.249 3.712 3.960 0.003 0.000 0.220 75 G HA3 -0.249 3.712 3.960 0.003 0.000 0.220 75 G C 1.384 176.245 174.900 -0.065 0.000 1.121 75 G CA 1.016 46.042 45.100 -0.123 0.000 0.766 75 G HN 0.686 nan 8.290 nan 0.000 0.553 76 N N -0.779 117.860 118.700 -0.101 0.000 2.368 76 N HA 0.012 4.753 4.740 0.003 0.000 0.176 76 N C 1.769 177.348 175.510 0.116 0.000 1.021 76 N CA 0.598 53.677 53.050 0.048 0.000 0.888 76 N CB -0.250 38.281 38.487 0.072 0.000 0.995 76 N HN 0.549 nan 8.380 nan 0.000 0.437 77 Y N 0.883 121.152 120.300 -0.051 0.000 2.130 77 Y HA -0.036 4.516 4.550 0.003 0.000 0.287 77 Y C 2.174 178.034 175.900 -0.066 0.000 1.124 77 Y CA 0.853 58.914 58.100 -0.066 0.000 1.118 77 Y CB -0.340 37.889 38.460 -0.385 0.000 0.994 77 Y HN 0.086 nan 8.280 nan 0.000 0.497 78 I N -1.532 119.046 120.570 0.013 0.000 3.176 78 I HA 0.210 4.382 4.170 0.003 0.000 0.275 78 I C 1.381 177.544 176.117 0.076 0.000 1.298 78 I CA 1.094 62.376 61.300 -0.030 0.000 1.445 78 I CB -0.616 37.355 38.000 -0.047 0.000 1.075 78 I HN 0.332 nan 8.210 nan 0.000 0.482 79 G N 0.677 109.535 108.800 0.097 0.000 2.142 79 G HA2 -0.304 3.658 3.960 0.003 0.000 0.225 79 G HA3 -0.304 3.658 3.960 0.003 0.000 0.225 79 G C 0.417 175.481 174.900 0.273 0.000 1.015 79 G CA 0.363 45.580 45.100 0.195 0.000 0.716 79 G HN 0.627 nan 8.290 nan 0.000 0.508 80 Y N -1.182 119.090 120.300 -0.047 0.000 2.314 80 Y HA 0.284 4.836 4.550 0.003 0.000 0.293 80 Y C 1.494 177.272 175.900 -0.204 0.000 1.129 80 Y CA 0.636 58.581 58.100 -0.258 0.000 1.201 80 Y CB 0.178 38.210 38.460 -0.714 0.000 0.999 80 Y HN 0.359 nan 8.280 nan 0.000 0.541 81 F N -1.384 118.798 119.950 0.386 0.000 2.679 81 F HA 0.675 5.205 4.527 0.005 0.000 0.341 81 F C 0.311 176.225 175.800 0.189 0.000 1.095 81 F CA -1.211 56.953 58.000 0.274 0.000 1.004 81 F CB 1.698 40.847 39.000 0.248 0.000 1.388 81 F HN -0.358 nan 8.300 nan 0.000 0.505 82 G N 0.517 109.550 108.800 0.388 0.000 2.731 82 G HA2 0.366 4.328 3.960 0.003 0.000 0.298 82 G HA3 0.366 4.328 3.960 0.003 0.000 0.298 82 G C -2.039 172.988 174.900 0.212 0.000 1.424 82 G CA -0.839 44.408 45.100 0.245 0.000 1.029 82 G HN 0.409 nan 8.290 nan 0.000 0.518 83 N N 0.958 119.782 118.700 0.206 0.000 2.472 83 N HA 0.127 4.869 4.740 0.003 0.000 0.277 83 N C -0.354 175.170 175.510 0.023 0.000 1.081 83 N CA -0.422 52.737 53.050 0.182 0.000 0.973 83 N CB 1.930 40.629 38.487 0.353 0.000 1.105 83 N HN 0.591 nan 8.380 nan 0.000 0.470 84 N N 2.207 120.868 118.700 -0.065 0.000 3.301 84 N HA 0.143 4.885 4.740 0.003 0.000 0.289 84 N C -1.253 174.072 175.510 -0.308 0.000 1.343 84 N CA -0.284 52.669 53.050 -0.162 0.000 1.136 84 N CB -0.507 37.884 38.487 -0.161 0.000 1.402 84 N HN 0.723 nan 8.380 nan 0.000 0.516 85 N N 0.326 118.778 118.700 -0.414 0.000 5.138 85 N HA -0.058 4.684 4.740 0.003 0.000 0.189 85 N C -1.252 173.832 175.510 -0.709 0.000 1.111 85 N CA -0.350 52.267 53.050 -0.721 0.000 0.891 85 N CB 0.097 37.848 38.487 -1.227 0.000 1.562 85 N HN 0.271 nan 8.380 nan 0.000 0.570 86 N N 1.605 119.951 118.700 -0.591 0.000 2.159 86 N HA 0.080 4.822 4.740 0.003 0.000 0.217 86 N C -0.376 175.057 175.510 -0.128 0.000 1.223 86 N CA -0.066 52.790 53.050 -0.323 0.000 0.896 86 N CB -0.036 38.087 38.487 -0.607 0.000 1.064 86 N HN 0.702 nan 8.380 nan 0.000 0.518 87 W N 1.650 122.844 121.300 -0.176 0.000 6.349 87 W HA -0.199 4.464 4.660 0.006 0.000 0.388 87 W C 1.116 177.552 176.519 -0.139 0.000 1.429 87 W CA 0.915 58.190 57.345 -0.117 0.000 1.047 87 W CB -2.125 27.311 29.460 -0.040 0.000 2.567 87 W HN 0.546 nan 8.180 nan 0.000 1.594 88 G N -0.565 108.148 108.800 -0.145 0.000 2.233 88 G HA2 -0.247 3.715 3.960 0.003 0.000 0.270 88 G HA3 -0.247 3.715 3.960 0.003 0.000 0.270 88 G C 0.289 175.209 174.900 0.033 0.000 1.011 88 G CA 0.164 45.198 45.100 -0.109 0.000 0.762 88 G HN 0.661 nan 8.290 nan 0.000 0.511 89 F N -2.031 118.007 119.950 0.147 0.000 3.093 89 F HA -0.204 4.326 4.527 0.006 0.000 0.287 89 F C 1.225 177.096 175.800 0.118 0.000 0.882 89 F CA 1.196 59.273 58.000 0.128 0.000 1.063 89 F CB -2.141 36.898 39.000 0.065 0.000 1.097 89 F HN 0.460 nan 8.300 nan 0.000 0.604 90 N N -0.217 118.635 118.700 0.253 0.000 2.236 90 N HA 0.083 4.825 4.740 0.003 0.000 0.196 90 N C 0.391 175.982 175.510 0.136 0.000 1.114 90 N CA 0.346 53.502 53.050 0.177 0.000 0.859 90 N CB 0.254 38.826 38.487 0.141 0.000 0.982 90 N HN 0.594 nan 8.380 nan 0.000 0.493 91 N N -1.254 117.535 118.700 0.147 0.000 3.157 91 N HA 0.042 4.784 4.740 0.003 0.000 0.291 91 N C 0.582 176.188 175.510 0.159 0.000 1.515 91 N CA -0.691 52.411 53.050 0.086 0.000 0.807 91 N CB 0.312 38.755 38.487 -0.072 0.000 1.672 91 N HN -0.189 nan 8.380 nan 0.000 0.592 92 E N -0.557 119.749 120.200 0.176 0.000 2.233 92 E HA -0.290 4.062 4.350 0.003 0.000 0.199 92 E C 1.411 178.275 176.600 0.441 0.000 1.004 92 E CA 1.772 58.398 56.400 0.376 0.000 0.819 92 E CB -0.784 29.005 29.700 0.147 0.000 0.738 92 E HN 0.616 nan 8.360 nan 0.000 0.478 93 A N 2.097 125.071 122.820 0.255 0.000 1.892 93 A HA -0.176 4.146 4.320 0.003 0.000 0.218 93 A C 1.855 179.785 177.584 0.576 0.000 1.188 93 A CA 1.572 53.830 52.037 0.369 0.000 0.631 93 A CB -0.424 18.755 19.000 0.299 0.000 0.822 93 A HN 0.242 nan 8.150 nan 0.000 0.447 94 N N -1.875 117.117 118.700 0.486 0.000 2.376 94 N HA 0.097 4.839 4.740 0.003 0.000 0.249 94 N C -0.926 174.816 175.510 0.386 0.000 1.140 94 N CA -0.029 53.277 53.050 0.426 0.000 0.870 94 N CB 0.154 38.931 38.487 0.482 0.000 1.124 94 N HN 0.561 nan 8.380 nan 0.000 0.505 95 W N -0.142 121.151 121.300 -0.011 0.000 3.520 95 W HA -0.218 4.443 4.660 0.002 0.000 0.305 95 W C 0.300 176.417 176.519 -0.669 0.000 1.150 95 W CA -0.111 56.981 57.345 -0.422 0.000 0.656 95 W CB -2.745 26.514 29.460 -0.336 0.000 2.198 95 W HN 0.248 nan 8.180 nan 0.000 1.417 96 N N 1.026 119.664 118.700 -0.103 0.000 2.801 96 N HA 0.255 4.997 4.740 0.003 0.000 0.235 96 N C -0.360 175.152 175.510 0.003 0.000 1.069 96 N CA -0.578 52.419 53.050 -0.088 0.000 0.946 96 N CB -0.082 38.444 38.487 0.066 0.000 1.212 96 N HN -0.203 nan 8.380 nan 0.000 0.509 97 F N 2.385 122.327 119.950 -0.013 0.000 2.651 97 F HA 0.093 4.622 4.527 0.002 0.000 0.347 97 F C 1.557 177.333 175.800 -0.041 0.000 1.284 97 F CA -0.910 57.030 58.000 -0.100 0.000 1.175 97 F CB -1.056 37.832 39.000 -0.186 0.000 1.542 97 F HN 0.196 nan 8.300 nan 0.000 0.661 98 T N -2.644 112.001 114.554 0.151 0.000 2.748 98 T HA 0.032 4.384 4.350 0.003 0.000 0.304 98 T C 1.226 175.989 174.700 0.105 0.000 1.041 98 T CA -0.314 61.847 62.100 0.103 0.000 1.033 98 T CB 0.999 69.915 68.868 0.080 0.000 0.995 98 T HN 0.426 nan 8.240 nan 0.000 0.536 99 D N 0.712 121.165 120.400 0.089 0.000 2.108 99 D HA -0.210 4.432 4.640 0.003 0.000 0.190 99 D C 2.401 178.770 176.300 0.114 0.000 0.995 99 D CA 2.631 56.690 54.000 0.098 0.000 0.834 99 D CB -0.461 40.384 40.800 0.075 0.000 0.967 99 D HN 0.705 nan 8.370 nan 0.000 0.446 100 S N -0.577 115.178 115.700 0.091 0.000 2.387 100 S HA -0.199 4.273 4.470 0.003 0.000 0.230 100 S C 2.032 176.710 174.600 0.130 0.000 1.035 100 S CA 0.741 58.997 58.200 0.093 0.000 1.014 100 S CB -0.430 62.796 63.200 0.042 0.000 0.836 100 S HN 0.166 nan 8.310 nan 0.000 0.466 101 R N 0.464 121.032 120.500 0.112 0.000 2.189 101 R HA 0.232 4.574 4.340 0.003 0.000 0.223 101 R C 2.070 178.469 176.300 0.166 0.000 1.092 101 R CA 0.871 57.053 56.100 0.138 0.000 0.989 101 R CB -0.734 29.610 30.300 0.074 0.000 0.876 101 R HN 0.496 nan 8.270 nan 0.000 0.457 102 M N -0.066 119.627 119.600 0.155 0.000 2.394 102 M HA 0.024 4.505 4.480 0.003 0.000 0.266 102 M C 1.488 178.017 176.300 0.382 0.000 1.098 102 M CA 0.669 56.095 55.300 0.210 0.000 1.149 102 M CB -0.700 31.998 32.600 0.165 0.000 1.369 102 M HN 0.014 nan 8.290 nan 0.000 0.450 103 N N 0.250 119.139 118.700 0.316 0.000 2.120 103 N HA -0.194 4.548 4.740 0.003 0.000 0.188 103 N C 1.703 177.467 175.510 0.423 0.000 1.024 103 N CA 1.285 54.534 53.050 0.332 0.000 0.852 103 N CB -0.300 38.331 38.487 0.240 0.000 1.003 103 N HN 0.274 nan 8.380 nan 0.000 0.424 104 Y N 1.752 122.187 120.300 0.225 0.000 2.097 104 Y HA -0.147 4.405 4.550 0.004 0.000 0.282 104 Y C 2.349 178.414 175.900 0.275 0.000 1.152 104 Y CA 1.534 59.752 58.100 0.198 0.000 1.136 104 Y CB -0.907 37.626 38.460 0.123 0.000 0.975 104 Y HN 0.075 nan 8.280 nan 0.000 0.498 105 A N -0.786 122.247 122.820 0.355 0.000 1.908 105 A HA -0.287 4.035 4.320 0.003 0.000 0.218 105 A C 2.199 180.207 177.584 0.707 0.000 1.181 105 A CA 1.791 54.122 52.037 0.489 0.000 0.627 105 A CB -1.678 17.699 19.000 0.629 0.000 0.818 105 A HN 0.667 nan 8.150 nan 0.000 0.445 106 Y N 0.770 121.397 120.300 0.546 0.000 2.256 106 Y HA -0.251 4.300 4.550 0.003 0.000 0.288 106 Y C 2.458 178.512 175.900 0.257 0.000 1.155 106 Y CA 2.269 60.535 58.100 0.276 0.000 1.203 106 Y CB -0.227 38.332 38.460 0.164 0.000 0.980 106 Y HN 0.511 nan 8.280 nan 0.000 0.530 107 Q N -0.843 119.112 119.800 0.258 0.000 2.163 107 Q HA -0.098 4.244 4.340 0.003 0.000 0.198 107 Q C 1.687 177.710 176.000 0.038 0.000 0.954 107 Q CA 1.021 56.909 55.803 0.143 0.000 0.851 107 Q CB -0.084 28.772 28.738 0.197 0.000 0.928 107 Q HN 0.444 nan 8.270 nan 0.000 0.459 108 N N -0.132 118.532 118.700 -0.061 0.000 2.459 108 N HA -0.051 4.691 4.740 0.003 0.000 0.181 108 N C 0.904 176.262 175.510 -0.253 0.000 1.046 108 N CA 1.034 53.944 53.050 -0.235 0.000 0.904 108 N CB 0.126 38.329 38.487 -0.473 0.000 0.964 108 N HN 0.229 nan 8.380 nan 0.000 0.444 109 F N -1.982 118.003 119.950 0.059 0.000 2.553 109 F HA 0.125 4.654 4.527 0.003 0.000 0.282 109 F C 1.770 177.633 175.800 0.104 0.000 1.089 109 F CA -0.080 57.979 58.000 0.098 0.000 1.411 109 F CB 0.266 39.390 39.000 0.206 0.000 1.125 109 F HN -0.098 nan 8.300 nan 0.000 0.610 110 Y N -0.909 119.362 120.300 -0.048 0.000 3.154 110 Y HA 0.083 4.635 4.550 0.003 0.000 0.179 110 Y C 2.466 178.356 175.900 -0.017 0.000 0.900 110 Y CA 0.856 58.817 58.100 -0.231 0.000 1.743 110 Y CB -0.715 37.178 38.460 -0.945 0.000 1.362 110 Y HN -0.139 nan 8.280 nan 0.000 0.414 111 S N 0.541 116.151 115.700 -0.150 0.000 2.425 111 S HA -0.377 4.095 4.470 0.003 0.000 0.256 111 S C 1.932 176.628 174.600 0.160 0.000 1.101 111 S CA 2.455 60.688 58.200 0.056 0.000 1.188 111 S CB -0.663 62.666 63.200 0.214 0.000 1.085 111 S HN 0.658 nan 8.310 nan 0.000 0.439 112 Q N 0.472 120.346 119.800 0.123 0.000 1.975 112 Q HA -0.071 4.270 4.340 0.003 0.000 0.205 112 Q C 2.326 178.394 176.000 0.113 0.000 0.990 112 Q CA 1.907 57.780 55.803 0.116 0.000 0.845 112 Q CB -0.890 27.890 28.738 0.070 0.000 0.913 112 Q HN 0.778 nan 8.270 nan 0.000 0.420 113 I N 0.680 121.306 120.570 0.093 0.000 2.657 113 I HA -0.256 3.916 4.170 0.003 0.000 0.261 113 I C 1.994 178.157 176.117 0.077 0.000 1.212 113 I CA 0.454 61.783 61.300 0.048 0.000 1.453 113 I CB -0.075 37.911 38.000 -0.024 0.000 1.092 113 I HN 0.074 nan 8.210 nan 0.000 0.452 114 F N 1.110 121.062 119.950 0.004 0.000 2.000 114 F HA -0.263 4.266 4.527 0.003 0.000 0.295 114 F C 2.101 177.998 175.800 0.162 0.000 1.159 114 F CA 1.671 59.712 58.000 0.067 0.000 1.171 114 F CB -0.724 38.287 39.000 0.018 0.000 0.971 114 F HN -0.109 nan 8.300 nan 0.000 0.479 115 L N 1.262 122.453 121.223 -0.053 0.000 2.119 115 L HA -0.265 4.077 4.340 0.003 0.000 0.226 115 L C -0.141 176.639 176.870 -0.149 0.000 1.093 115 L CA 2.992 57.742 54.840 -0.151 0.000 0.806 115 L CB -3.265 38.813 42.059 0.031 0.000 0.902 115 L HN 0.249 nan 8.230 nan 0.000 0.444 116 P HA -0.220 nan 4.420 nan 0.000 0.215 116 P C 1.760 179.051 177.300 -0.015 0.000 1.157 116 P CA 1.412 64.499 63.100 -0.021 0.000 0.856 116 P CB -0.333 31.381 31.700 0.025 0.000 0.786 117 W N 2.076 123.253 121.300 -0.205 0.000 2.338 117 W HA -0.208 4.454 4.660 0.003 0.000 0.304 117 W C 2.141 178.531 176.519 -0.214 0.000 1.212 117 W CA 2.031 59.251 57.345 -0.209 0.000 1.264 117 W CB -1.165 28.107 29.460 -0.313 0.000 1.142 117 W HN -0.101 nan 8.180 nan 0.000 0.512 118 N N 0.540 119.140 118.700 -0.167 0.000 2.094 118 N HA -0.253 4.489 4.740 0.003 0.000 0.191 118 N C 1.634 176.934 175.510 -0.351 0.000 1.023 118 N CA 2.364 55.160 53.050 -0.424 0.000 0.857 118 N CB -0.448 37.601 38.487 -0.730 0.000 1.013 118 N HN 0.420 nan 8.380 nan 0.000 0.426 119 E N -0.245 119.797 120.200 -0.262 0.000 2.047 119 E HA -0.091 4.261 4.350 0.003 0.000 0.191 119 E C 2.034 178.519 176.600 -0.191 0.000 0.987 119 E CA 0.971 57.255 56.400 -0.193 0.000 0.799 119 E CB -0.117 29.498 29.700 -0.141 0.000 0.752 119 E HN 0.450 nan 8.360 nan 0.000 0.449 120 I N 0.625 121.093 120.570 -0.170 0.000 2.423 120 I HA -0.287 3.884 4.170 0.003 0.000 0.254 120 I C 2.328 178.351 176.117 -0.157 0.000 1.151 120 I CA 0.990 62.264 61.300 -0.044 0.000 1.421 120 I CB -0.249 37.713 38.000 -0.063 0.000 1.079 120 I HN 0.178 nan 8.210 nan 0.000 0.431 121 Y N 1.976 121.928 120.300 -0.580 0.000 2.138 121 Y HA -0.199 4.352 4.550 0.003 0.000 0.286 121 Y C 2.371 178.064 175.900 -0.345 0.000 1.115 121 Y CA 1.430 59.152 58.100 -0.631 0.000 1.105 121 Y CB -0.583 37.207 38.460 -1.116 0.000 1.004 121 Y HN 0.090 nan 8.280 nan 0.000 0.494 122 E N 0.205 120.129 120.200 -0.459 0.000 2.253 122 E HA -0.265 4.087 4.350 0.003 0.000 0.202 122 E C 2.053 178.447 176.600 -0.344 0.000 1.014 122 E CA 1.835 57.985 56.400 -0.416 0.000 0.823 122 E CB -0.306 29.262 29.700 -0.220 0.000 0.736 122 E HN 0.569 nan 8.360 nan 0.000 0.478 123 I N 0.205 120.619 120.570 -0.260 0.000 2.272 123 I HA -0.117 4.055 4.170 0.003 0.000 0.235 123 I C 2.432 178.484 176.117 -0.109 0.000 1.071 123 I CA 0.783 61.981 61.300 -0.169 0.000 1.374 123 I CB -0.307 37.593 38.000 -0.167 0.000 1.121 123 I HN 0.035 nan 8.210 nan 0.000 0.420 124 A N 1.570 124.383 122.820 -0.011 0.000 2.066 124 A HA -0.173 4.149 4.320 0.003 0.000 0.218 124 A C 2.170 179.658 177.584 -0.160 0.000 1.157 124 A CA 1.393 53.404 52.037 -0.042 0.000 0.670 124 A CB -0.672 18.264 19.000 -0.106 0.000 0.804 124 A HN 0.522 nan 8.150 nan 0.000 0.453 125 K N 0.471 120.677 120.400 -0.325 0.000 2.008 125 K HA -0.251 4.071 4.320 0.003 0.000 0.231 125 K C -0.516 175.971 176.600 -0.188 0.000 1.031 125 K CA 1.978 58.025 56.287 -0.399 0.000 0.995 125 K CB -1.001 31.024 32.500 -0.792 0.000 0.747 125 K HN 0.382 nan 8.250 nan 0.000 0.447 126 D N 1.389 121.684 120.400 -0.176 0.000 2.638 126 D HA 0.163 4.805 4.640 0.003 0.000 0.245 126 D C -0.854 175.400 176.300 -0.078 0.000 1.176 126 D CA 0.024 53.962 54.000 -0.103 0.000 0.996 126 D CB 1.013 41.755 40.800 -0.097 0.000 1.012 126 D HN 0.208 nan 8.370 nan 0.000 0.515 127 S N 0.622 116.284 115.700 -0.064 0.000 2.571 127 S HA 0.152 4.624 4.470 0.003 0.000 0.284 127 S C 0.534 175.113 174.600 -0.035 0.000 1.128 127 S CA -0.701 57.472 58.200 -0.046 0.000 0.970 127 S CB 1.572 64.747 63.200 -0.041 0.000 1.039 127 S HN 0.062 nan 8.310 nan 0.000 0.485 128 D N 1.994 122.378 120.400 -0.026 0.000 2.277 128 D HA -0.011 4.630 4.640 0.003 0.000 0.208 128 D C 0.672 176.963 176.300 -0.014 0.000 0.962 128 D CA 0.494 54.482 54.000 -0.019 0.000 0.865 128 D CB 0.011 40.801 40.800 -0.016 0.000 0.939 128 D HN 0.466 nan 8.370 nan 0.000 0.510 129 S N 2.243 117.935 115.700 -0.014 0.000 2.546 129 S HA 0.006 4.478 4.470 0.003 0.000 0.290 129 S C -1.225 173.373 174.600 -0.003 0.000 1.262 129 S CA -1.143 57.054 58.200 -0.004 0.000 1.083 129 S CB 1.149 64.349 63.200 -0.000 0.000 0.859 129 S HN -0.004 nan 8.310 nan 0.000 0.495 130 P HA -0.016 nan 4.420 nan 0.000 0.222 130 P C 1.269 178.593 177.300 0.040 0.000 1.153 130 P CA 0.686 63.804 63.100 0.031 0.000 0.798 130 P CB 0.030 31.770 31.700 0.067 0.000 0.796 131 S N 0.610 116.366 115.700 0.093 0.000 2.382 131 S HA -0.121 4.351 4.470 0.003 0.000 0.228 131 S C 1.747 176.304 174.600 -0.071 0.000 1.027 131 S CA 1.239 59.497 58.200 0.096 0.000 0.991 131 S CB -0.609 62.691 63.200 0.167 0.000 0.823 131 S HN 0.394 nan 8.310 nan 0.000 0.469 132 E N 0.438 120.590 120.200 -0.080 0.000 2.435 132 E HA 0.013 4.364 4.350 0.003 0.000 0.195 132 E C 1.916 178.394 176.600 -0.203 0.000 1.029 132 E CA 0.222 56.513 56.400 -0.181 0.000 0.865 132 E CB 0.038 29.687 29.700 -0.085 0.000 0.833 132 E HN 0.344 nan 8.360 nan 0.000 0.510 133 Q N 0.270 119.992 119.800 -0.131 0.000 2.172 133 Q HA -0.023 4.319 4.340 0.003 0.000 0.200 133 Q C 2.063 177.968 176.000 -0.159 0.000 0.964 133 Q CA 1.075 56.809 55.803 -0.116 0.000 0.855 133 Q CB -0.045 28.654 28.738 -0.065 0.000 0.918 133 Q HN 0.257 nan 8.270 nan 0.000 0.444 134 A N 0.948 123.651 122.820 -0.196 0.000 1.840 134 A HA -0.104 4.218 4.320 0.003 0.000 0.214 134 A C 2.173 179.546 177.584 -0.352 0.000 1.198 134 A CA 0.811 52.697 52.037 -0.252 0.000 0.608 134 A CB -0.741 18.087 19.000 -0.286 0.000 0.839 134 A HN 0.263 nan 8.150 nan 0.000 0.443 135 I N -0.653 119.657 120.570 -0.434 0.000 2.074 135 I HA -0.314 3.858 4.170 0.003 0.000 0.238 135 I C 2.431 178.220 176.117 -0.546 0.000 1.037 135 I CA 1.893 62.826 61.300 -0.612 0.000 1.301 135 I CB -0.370 37.144 38.000 -0.809 0.000 1.016 135 I HN 0.401 nan 8.210 nan 0.000 0.400 136 L N 0.439 121.390 121.223 -0.453 0.000 2.265 136 L HA -0.166 4.176 4.340 0.003 0.000 0.215 136 L C 2.282 179.046 176.870 -0.177 0.000 1.117 136 L CA 1.805 56.465 54.840 -0.300 0.000 0.782 136 L CB -0.763 41.170 42.059 -0.210 0.000 0.914 136 L HN 0.184 nan 8.230 nan 0.000 0.441 137 E N -0.309 119.777 120.200 -0.190 0.000 2.076 137 E HA -0.072 4.280 4.350 0.003 0.000 0.190 137 E C 2.317 178.833 176.600 -0.140 0.000 0.979 137 E CA 1.280 57.609 56.400 -0.118 0.000 0.807 137 E CB -0.124 29.509 29.700 -0.111 0.000 0.761 137 E HN 0.547 nan 8.360 nan 0.000 0.454 138 I N 0.942 121.340 120.570 -0.288 0.000 2.315 138 I HA -0.199 3.973 4.170 0.003 0.000 0.248 138 I C 2.204 178.172 176.117 -0.249 0.000 1.117 138 I CA 0.913 61.965 61.300 -0.414 0.000 1.404 138 I CB -0.286 37.205 38.000 -0.848 0.000 1.071 138 I HN -0.035 nan 8.210 nan 0.000 0.419 139 A N 0.570 123.270 122.820 -0.201 0.000 2.172 139 A HA -0.135 4.187 4.320 0.003 0.000 0.216 139 A C 1.899 179.577 177.584 0.156 0.000 1.154 139 A CA 1.250 53.305 52.037 0.030 0.000 0.701 139 A CB -0.483 18.496 19.000 -0.037 0.000 0.789 139 A HN 0.420 nan 8.150 nan 0.000 0.465 140 N N -0.188 118.564 118.700 0.087 0.000 2.336 140 N HA 0.072 4.814 4.740 0.003 0.000 0.177 140 N C 1.618 177.141 175.510 0.022 0.000 1.018 140 N CA 0.850 53.956 53.050 0.093 0.000 0.878 140 N CB -0.178 38.369 38.487 0.100 0.000 0.997 140 N HN 0.508 nan 8.380 nan 0.000 0.433 141 I N 0.784 121.396 120.570 0.071 0.000 2.179 141 I HA -0.217 3.955 4.170 0.003 0.000 0.242 141 I C 2.097 178.305 176.117 0.152 0.000 1.088 141 I CA 0.893 62.282 61.300 0.149 0.000 1.357 141 I CB -0.291 37.884 38.000 0.291 0.000 1.051 141 I HN -0.119 nan 8.210 nan 0.000 0.409 142 V N 1.245 121.277 119.914 0.197 0.000 2.295 142 V HA -0.279 3.842 4.120 0.003 0.000 0.246 142 V C 2.662 178.686 176.094 -0.117 0.000 1.049 142 V CA 1.944 64.321 62.300 0.128 0.000 1.024 142 V CB -0.905 31.067 31.823 0.248 0.000 0.648 142 V HN 0.484 nan 8.190 nan 0.000 0.447 143 R N 0.567 120.957 120.500 -0.183 0.000 2.152 143 R HA -0.152 4.190 4.340 0.003 0.000 0.232 143 R C 1.725 177.707 176.300 -0.530 0.000 1.117 143 R CA 1.659 57.432 56.100 -0.544 0.000 0.981 143 R CB -0.447 29.352 30.300 -0.834 0.000 0.870 143 R HN 0.555 nan 8.270 nan 0.000 0.451 144 N N 0.533 119.103 118.700 -0.215 0.000 2.368 144 N HA 0.005 4.747 4.740 0.003 0.000 0.176 144 N C 1.931 177.433 175.510 -0.013 0.000 1.021 144 N CA 0.715 53.742 53.050 -0.038 0.000 0.888 144 N CB 0.008 38.517 38.487 0.035 0.000 0.995 144 N HN 0.250 nan 8.380 nan 0.000 0.437 145 I N 1.132 121.669 120.570 -0.054 0.000 2.394 145 I HA -0.177 3.994 4.170 0.003 0.000 0.251 145 I C 2.189 178.243 176.117 -0.104 0.000 1.136 145 I CA 0.751 62.007 61.300 -0.073 0.000 1.425 145 I CB -0.102 37.802 38.000 -0.159 0.000 1.079 145 I HN 0.051 nan 8.210 nan 0.000 0.425 146 A N -0.287 122.454 122.820 -0.133 0.000 1.935 146 A HA -0.138 4.184 4.320 0.003 0.000 0.214 146 A C 1.764 179.499 177.584 0.252 0.000 1.178 146 A CA 0.614 52.635 52.037 -0.026 0.000 0.640 146 A CB -0.627 18.305 19.000 -0.114 0.000 0.825 146 A HN 0.491 nan 8.150 nan 0.000 0.447 147 W N -0.608 120.675 121.300 -0.029 0.000 3.180 147 W HA 0.173 4.835 4.660 0.003 0.000 0.254 147 W C 1.552 178.057 176.519 -0.023 0.000 1.318 147 W CA -0.061 57.303 57.345 0.031 0.000 1.608 147 W CB -0.352 29.147 29.460 0.065 0.000 1.124 147 W HN 0.370 nan 8.180 nan 0.000 0.694 148 L N 0.671 121.978 121.223 0.140 0.000 2.162 148 L HA 0.043 4.385 4.340 0.003 0.000 0.205 148 L C 2.281 179.178 176.870 0.044 0.000 1.086 148 L CA 1.738 56.578 54.840 0.000 0.000 0.778 148 L CB -0.643 41.402 42.059 -0.023 0.000 0.928 148 L HN -0.211 nan 8.230 nan 0.000 0.446 149 R N -0.391 120.173 120.500 0.107 0.000 2.081 149 R HA -0.074 4.268 4.340 0.003 0.000 0.235 149 R C 2.312 178.594 176.300 -0.030 0.000 1.131 149 R CA 1.374 57.541 56.100 0.111 0.000 0.960 149 R CB -0.609 29.887 30.300 0.326 0.000 0.856 149 R HN 0.516 nan 8.270 nan 0.000 0.436 150 A N -0.143 122.727 122.820 0.082 0.000 1.883 150 A HA -0.230 4.092 4.320 0.003 0.000 0.217 150 A C 2.236 179.833 177.584 0.023 0.000 1.186 150 A CA 2.234 54.284 52.037 0.021 0.000 0.624 150 A CB -1.113 17.915 19.000 0.046 0.000 0.822 150 A HN 0.387 nan 8.150 nan 0.000 0.444 151 T N -0.883 113.682 114.554 0.019 0.000 2.867 151 T HA -0.113 4.239 4.350 0.003 0.000 0.268 151 T C 1.199 175.984 174.700 0.140 0.000 1.057 151 T CA 1.631 63.765 62.100 0.057 0.000 1.136 151 T CB -0.537 68.323 68.868 -0.013 0.000 0.874 151 T HN 0.430 nan 8.240 nan 0.000 0.466 152 D N 0.281 120.764 120.400 0.139 0.000 2.363 152 D HA 0.090 4.732 4.640 0.003 0.000 0.226 152 D C 1.684 177.927 176.300 -0.095 0.000 1.020 152 D CA 0.300 54.447 54.000 0.244 0.000 0.892 152 D CB 0.523 41.417 40.800 0.156 0.000 0.900 152 D HN 0.347 nan 8.370 nan 0.000 0.531 153 V N -0.553 119.206 119.914 -0.257 0.000 2.735 153 V HA -0.001 4.121 4.120 0.003 0.000 0.234 153 V C 1.581 177.371 176.094 -0.506 0.000 1.121 153 V CA 0.512 62.468 62.300 -0.572 0.000 1.160 153 V CB -0.222 31.025 31.823 -0.960 0.000 0.908 153 V HN -0.031 nan 8.190 nan 0.000 0.495 154 F N 0.625 120.363 119.950 -0.353 0.000 2.473 154 F HA 0.471 4.999 4.527 0.003 0.000 0.294 154 F C 1.868 177.539 175.800 -0.216 0.000 1.103 154 F CA 1.088 58.870 58.000 -0.362 0.000 1.442 154 F CB -0.292 38.439 39.000 -0.449 0.000 1.097 154 F HN 0.340 nan 8.300 nan 0.000 0.547 155 G N -0.057 108.779 108.800 0.061 0.000 4.257 155 G HA2 -0.225 3.737 3.960 0.003 0.000 0.270 155 G HA3 -0.225 3.737 3.960 0.003 0.000 0.270 155 G C -2.334 172.625 174.900 0.098 0.000 1.717 155 G CA -0.269 44.847 45.100 0.027 0.000 1.170 155 G HN 0.093 nan 8.290 nan 0.000 0.642 156 P HA 0.544 nan 4.420 nan 0.000 0.281 156 P C -0.279 177.189 177.300 0.280 0.000 1.286 156 P CA 0.213 63.400 63.100 0.146 0.000 0.772 156 P CB 0.623 32.383 31.700 0.100 0.000 0.862 157 I N -0.275 120.378 120.570 0.139 0.000 2.828 157 I HA 0.747 4.919 4.170 0.003 0.000 0.302 157 I C -0.262 175.643 176.117 -0.353 0.000 1.101 157 I CA -1.826 59.442 61.300 -0.054 0.000 1.031 157 I CB 2.498 40.272 38.000 -0.377 0.000 1.231 157 I HN 0.141 nan 8.210 nan 0.000 0.427 158 A N 3.324 125.545 122.820 -0.998 0.000 2.899 158 A HA 0.134 4.456 4.320 0.003 0.000 0.287 158 A C 0.214 177.515 177.584 -0.471 0.000 1.715 158 A CA -0.040 51.468 52.037 -0.881 0.000 1.393 158 A CB -1.023 17.268 19.000 -1.181 0.000 1.070 158 A HN 0.842 nan 8.150 nan 0.000 0.587 159 Y N 2.454 122.549 120.300 -0.343 0.000 2.262 159 Y HA -0.068 4.484 4.550 0.003 0.000 0.295 159 Y C 1.893 177.770 175.900 -0.039 0.000 1.121 159 Y CA 1.895 59.909 58.100 -0.144 0.000 1.144 159 Y CB 0.153 38.565 38.460 -0.081 0.000 1.043 159 Y HN 0.633 nan 8.280 nan 0.000 0.528 160 N N -0.252 118.423 118.700 -0.042 0.000 2.207 160 N HA -0.117 4.625 4.740 0.003 0.000 0.182 160 N C 1.781 177.237 175.510 -0.089 0.000 1.020 160 N CA 1.493 54.491 53.050 -0.087 0.000 0.858 160 N CB -0.628 37.862 38.487 0.005 0.000 0.991 160 N HN 0.393 nan 8.380 nan 0.000 0.427 161 S N 0.410 116.049 115.700 -0.102 0.000 2.653 161 S HA 0.168 4.640 4.470 0.003 0.000 0.233 161 S C 0.824 175.397 174.600 -0.045 0.000 0.970 161 S CA -0.248 57.902 58.200 -0.083 0.000 0.947 161 S CB -0.471 62.645 63.200 -0.139 0.000 0.771 161 S HN 0.310 nan 8.310 nan 0.000 0.538 162 A N 1.154 123.952 122.820 -0.036 0.000 2.505 162 A HA 0.507 4.829 4.320 0.003 0.000 0.271 162 A C 1.502 179.302 177.584 0.360 0.000 1.112 162 A CA 0.135 52.245 52.037 0.122 0.000 0.781 162 A CB -1.241 17.826 19.000 0.112 0.000 1.059 162 A HN 1.600 nan 8.150 nan 0.000 0.508 163 G N 2.757 111.882 108.800 0.542 0.000 2.132 163 G HA2 -0.250 3.712 3.960 0.003 0.000 0.234 163 G HA3 -0.250 3.712 3.960 0.003 0.000 0.234 163 G C 0.417 175.512 174.900 0.325 0.000 0.989 163 G CA 0.634 46.062 45.100 0.547 0.000 0.676 163 G HN 1.155 nan 8.290 nan 0.000 0.522 164 D N 0.508 121.039 120.400 0.219 0.000 2.352 164 D HA 0.265 4.907 4.640 0.003 0.000 0.232 164 D C 1.958 178.333 176.300 0.126 0.000 1.055 164 D CA 0.779 54.865 54.000 0.142 0.000 0.891 164 D CB -0.722 40.124 40.800 0.076 0.000 0.897 164 D HN 1.507 nan 8.370 nan 0.000 0.529 165 G N 0.620 109.518 108.800 0.163 0.000 2.413 165 G HA2 -0.387 3.575 3.960 0.003 0.000 0.259 165 G HA3 -0.387 3.575 3.960 0.003 0.000 0.259 165 G C 0.498 175.452 174.900 0.091 0.000 1.003 165 G CA 0.885 46.062 45.100 0.127 0.000 0.629 165 G HN 0.732 nan 8.290 nan 0.000 0.548 166 S N 0.765 116.506 115.700 0.068 0.000 2.573 166 S HA 0.177 4.648 4.470 0.003 0.000 0.297 166 S C 1.858 176.480 174.600 0.037 0.000 1.280 166 S CA 0.212 58.435 58.200 0.039 0.000 1.061 166 S CB 0.218 63.427 63.200 0.016 0.000 0.812 166 S HN 0.869 nan 8.310 nan 0.000 0.500 167 I N 3.936 124.524 120.570 0.030 0.000 2.335 167 I HA -0.043 4.129 4.170 0.003 0.000 0.251 167 I C 0.772 176.896 176.117 0.013 0.000 1.129 167 I CA 1.804 63.122 61.300 0.029 0.000 1.402 167 I CB -1.106 36.908 38.000 0.023 0.000 1.069 167 I HN 0.735 nan 8.210 nan 0.000 0.424 168 A N 2.420 125.236 122.820 -0.006 0.000 2.466 168 A HA 0.663 4.985 4.320 0.003 0.000 0.291 168 A C -2.627 174.922 177.584 -0.058 0.000 1.234 168 A CA -1.202 50.816 52.037 -0.031 0.000 0.752 168 A CB 0.471 19.453 19.000 -0.029 0.000 1.153 168 A HN 0.075 nan 8.150 nan 0.000 0.458 169 P HA 0.251 nan 4.420 nan 0.000 0.271 169 P C -0.336 176.840 177.300 -0.207 0.000 1.233 169 P CA -0.090 62.901 63.100 -0.181 0.000 0.789 169 P CB 0.573 32.097 31.700 -0.294 0.000 0.951 170 K N 1.257 121.532 120.400 -0.208 0.000 2.159 170 K HA 0.472 4.793 4.320 0.003 0.000 0.266 170 K C -1.122 175.333 176.600 -0.241 0.000 0.975 170 K CA -0.328 55.880 56.287 -0.133 0.000 0.865 170 K CB 0.126 32.582 32.500 -0.074 0.000 1.087 170 K HN 0.176 nan 8.250 nan 0.000 0.446 171 F N 2.200 122.033 119.950 -0.195 0.000 2.394 171 F HA 0.241 4.770 4.527 0.003 0.000 0.340 171 F C 0.485 176.198 175.800 -0.144 0.000 1.105 171 F CA -0.140 57.734 58.000 -0.209 0.000 1.124 171 F CB 1.030 39.867 39.000 -0.272 0.000 1.145 171 F HN 0.381 nan 8.300 nan 0.000 0.505 172 D N 1.990 122.402 120.400 0.019 0.000 2.274 172 D HA 0.123 4.765 4.640 0.003 0.000 0.239 172 D C -0.043 176.250 176.300 -0.012 0.000 1.104 172 D CA -0.053 53.943 54.000 -0.006 0.000 0.840 172 D CB 1.486 42.281 40.800 -0.008 0.000 1.100 172 D HN 0.550 nan 8.370 nan 0.000 0.477 173 S N 1.818 117.489 115.700 -0.048 0.000 2.559 173 S HA -0.146 4.326 4.470 0.003 0.000 0.282 173 S C 1.309 175.826 174.600 -0.139 0.000 1.336 173 S CA -0.111 58.037 58.200 -0.087 0.000 1.037 173 S CB 1.379 64.501 63.200 -0.130 0.000 0.853 173 S HN 0.560 nan 8.310 nan 0.000 0.523 174 Q N 0.705 120.424 119.800 -0.135 0.000 2.217 174 Q HA -0.268 4.074 4.340 0.003 0.000 0.209 174 Q C 2.058 177.852 176.000 -0.343 0.000 0.988 174 Q CA 2.231 57.977 55.803 -0.095 0.000 0.878 174 Q CB -0.266 28.487 28.738 0.025 0.000 0.909 174 Q HN 0.964 nan 8.270 nan 0.000 0.424 175 E N -0.923 118.773 120.200 -0.840 0.000 2.031 175 E HA -0.185 4.167 4.350 0.003 0.000 0.193 175 E C 1.860 178.142 176.600 -0.530 0.000 0.994 175 E CA 1.661 57.291 56.400 -1.283 0.000 0.800 175 E CB -0.053 28.964 29.700 -1.139 0.000 0.752 175 E HN 0.280 nan 8.360 nan 0.000 0.447 176 V N 0.744 120.469 119.914 -0.314 0.000 2.231 176 V HA -0.318 3.804 4.120 0.003 0.000 0.248 176 V C 2.511 178.536 176.094 -0.115 0.000 1.054 176 V CA 1.844 64.054 62.300 -0.150 0.000 1.015 176 V CB -0.694 31.075 31.823 -0.091 0.000 0.638 176 V HN 0.258 nan 8.190 nan 0.000 0.444 177 V N -1.232 118.599 119.914 -0.138 0.000 2.278 177 V HA -0.358 3.764 4.120 0.003 0.000 0.251 177 V C 2.131 177.991 176.094 -0.391 0.000 1.062 177 V CA 2.494 64.640 62.300 -0.256 0.000 1.038 177 V CB -0.922 30.753 31.823 -0.246 0.000 0.646 177 V HN 0.505 nan 8.190 nan 0.000 0.447 178 Y N 0.565 120.710 120.300 -0.258 0.000 2.070 178 Y HA -0.227 4.325 4.550 0.003 0.000 0.279 178 Y C 2.785 178.595 175.900 -0.149 0.000 1.134 178 Y CA 2.160 60.171 58.100 -0.149 0.000 1.113 178 Y CB -0.430 38.051 38.460 0.036 0.000 0.981 178 Y HN 0.084 nan 8.280 nan 0.000 0.487 179 R N -0.348 120.174 120.500 0.036 0.000 2.115 179 R HA -0.216 4.126 4.340 0.003 0.000 0.239 179 R C 2.353 178.638 176.300 -0.025 0.000 1.133 179 R CA 1.991 58.098 56.100 0.011 0.000 0.935 179 R CB -0.913 29.405 30.300 0.029 0.000 0.853 179 R HN 0.233 nan 8.270 nan 0.000 0.433 180 S N 1.049 116.752 115.700 0.005 0.000 2.372 180 S HA -0.268 4.203 4.470 0.003 0.000 0.227 180 S C 1.895 176.570 174.600 0.125 0.000 1.044 180 S CA 1.778 60.048 58.200 0.116 0.000 1.050 180 S CB -0.282 63.082 63.200 0.273 0.000 0.901 180 S HN 0.316 nan 8.310 nan 0.000 0.447 181 M N 0.876 120.418 119.600 -0.097 0.000 2.086 181 M HA -0.097 4.385 4.480 0.003 0.000 0.261 181 M C 1.810 178.055 176.300 -0.093 0.000 1.067 181 M CA 1.449 56.681 55.300 -0.114 0.000 1.116 181 M CB -0.338 32.008 32.600 -0.423 0.000 1.348 181 M HN 0.258 nan 8.290 nan 0.000 0.407 182 L N -0.078 121.011 121.223 -0.223 0.000 2.042 182 L HA -0.206 4.136 4.340 0.003 0.000 0.210 182 L C 2.732 179.392 176.870 -0.350 0.000 1.076 182 L CA 1.391 55.949 54.840 -0.471 0.000 0.749 182 L CB -1.202 40.275 42.059 -0.970 0.000 0.893 182 L HN 0.377 nan 8.230 nan 0.000 0.432 183 A N 0.316 123.057 122.820 -0.132 0.000 1.865 183 A HA -0.271 4.051 4.320 0.003 0.000 0.217 183 A C 1.930 179.589 177.584 0.126 0.000 1.191 183 A CA 2.302 54.418 52.037 0.131 0.000 0.623 183 A CB -0.814 18.274 19.000 0.147 0.000 0.826 183 A HN 0.390 nan 8.150 nan 0.000 0.444 184 D N -0.111 120.351 120.400 0.103 0.000 2.123 184 D HA -0.137 4.505 4.640 0.003 0.000 0.196 184 D C 1.847 178.201 176.300 0.091 0.000 0.992 184 D CA 1.111 55.175 54.000 0.107 0.000 0.833 184 D CB -0.285 40.601 40.800 0.144 0.000 0.954 184 D HN 0.441 nan 8.370 nan 0.000 0.455 185 L N -0.023 121.243 121.223 0.072 0.000 2.017 185 L HA -0.173 4.168 4.340 0.003 0.000 0.208 185 L C 2.491 179.419 176.870 0.097 0.000 1.073 185 L CA 1.046 55.929 54.840 0.072 0.000 0.745 185 L CB -0.470 41.613 42.059 0.041 0.000 0.894 185 L HN 0.047 nan 8.230 nan 0.000 0.432 186 S N -0.002 115.784 115.700 0.144 0.000 2.353 186 S HA -0.298 4.174 4.470 0.003 0.000 0.222 186 S C 2.114 176.784 174.600 0.117 0.000 1.035 186 S CA 2.016 60.325 58.200 0.181 0.000 1.025 186 S CB -0.174 63.217 63.200 0.319 0.000 0.902 186 S HN 0.316 nan 8.310 nan 0.000 0.440 187 K N 0.319 120.787 120.400 0.113 0.000 2.044 187 K HA -0.106 4.215 4.320 0.003 0.000 0.210 187 K C 2.171 178.804 176.600 0.056 0.000 1.049 187 K CA 1.937 58.272 56.287 0.079 0.000 0.927 187 K CB -0.464 32.083 32.500 0.079 0.000 0.713 187 K HN 0.401 nan 8.250 nan 0.000 0.443 188 S N 0.342 116.076 115.700 0.057 0.000 2.399 188 S HA -0.094 4.378 4.470 0.003 0.000 0.231 188 S C 1.920 176.541 174.600 0.034 0.000 1.022 188 S CA 1.216 59.439 58.200 0.037 0.000 0.983 188 S CB -0.089 63.139 63.200 0.046 0.000 0.803 188 S HN 0.155 nan 8.310 nan 0.000 0.480 189 V N 2.020 121.965 119.914 0.051 0.000 2.427 189 V HA -0.184 3.938 4.120 0.003 0.000 0.248 189 V C 2.296 178.406 176.094 0.027 0.000 1.051 189 V CA 1.584 63.910 62.300 0.043 0.000 1.048 189 V CB -0.685 31.169 31.823 0.053 0.000 0.666 189 V HN 0.499 nan 8.190 nan 0.000 0.456 190 E N 0.174 120.392 120.200 0.030 0.000 2.007 190 E HA -0.231 4.121 4.350 0.003 0.000 0.194 190 E C 2.251 178.856 176.600 0.007 0.000 0.999 190 E CA 1.511 57.923 56.400 0.020 0.000 0.811 190 E CB -0.335 29.381 29.700 0.026 0.000 0.762 190 E HN 0.464 nan 8.360 nan 0.000 0.450 191 L N 1.003 122.228 121.223 0.003 0.000 2.129 191 L HA -0.213 4.129 4.340 0.003 0.000 0.212 191 L C 2.191 179.045 176.870 -0.028 0.000 1.087 191 L CA 1.088 55.922 54.840 -0.012 0.000 0.757 191 L CB -0.024 42.024 42.059 -0.019 0.000 0.896 191 L HN 0.169 nan 8.230 nan 0.000 0.434 192 L N -0.627 120.579 121.223 -0.028 0.000 2.341 192 L HA -0.089 4.253 4.340 0.003 0.000 0.214 192 L C 1.968 178.819 176.870 -0.032 0.000 1.115 192 L CA 0.272 55.085 54.840 -0.044 0.000 0.820 192 L CB -0.429 41.612 42.059 -0.030 0.000 0.944 192 L HN 0.309 nan 8.230 nan 0.000 0.452 193 N N -0.639 118.052 118.700 -0.014 0.000 2.457 193 N HA -0.106 4.636 4.740 0.003 0.000 0.180 193 N C 1.949 177.454 175.510 -0.007 0.000 1.050 193 N CA 1.564 54.608 53.050 -0.009 0.000 0.906 193 N CB 0.095 38.581 38.487 -0.002 0.000 0.968 193 N HN 0.423 nan 8.380 nan 0.000 0.445 194 T N -1.028 113.521 114.554 -0.008 0.000 2.851 194 T HA 0.038 4.390 4.350 0.003 0.000 0.262 194 T C 1.311 176.019 174.700 0.013 0.000 1.043 194 T CA 0.194 62.297 62.100 0.005 0.000 1.140 194 T CB 0.039 68.912 68.868 0.008 0.000 0.872 194 T HN -0.158 nan 8.240 nan 0.000 0.446 195 I N 2.764 123.321 120.570 -0.022 0.000 3.246 195 I HA 0.164 4.336 4.170 0.003 0.000 0.280 195 I C 1.416 177.515 176.117 -0.030 0.000 1.239 195 I CA 0.645 61.911 61.300 -0.057 0.000 1.336 195 I CB 0.765 38.613 38.000 -0.252 0.000 1.383 195 I HN 0.650 nan 8.210 nan 0.000 0.617 196 S N 0.809 116.514 115.700 0.007 0.000 2.702 196 S HA 0.117 4.589 4.470 0.003 0.000 0.257 196 S C -0.467 174.208 174.600 0.124 0.000 0.981 196 S CA -0.623 57.616 58.200 0.066 0.000 1.414 196 S CB -0.382 62.884 63.200 0.109 0.000 1.239 196 S HN 0.497 nan 8.310 nan 0.000 0.676 197 Y N 0.562 120.862 120.300 -0.001 0.000 2.528 197 Y HA 0.854 5.406 4.550 0.003 0.000 0.335 197 Y C 0.252 176.159 175.900 0.011 0.000 1.093 197 Y CA -1.716 56.386 58.100 0.003 0.000 1.134 197 Y CB 0.609 39.068 38.460 -0.002 0.000 1.253 197 Y HN 0.017 nan 8.280 nan 0.000 0.478 198 S N 1.087 116.845 115.700 0.096 0.000 2.537 198 S HA 0.355 4.827 4.470 0.003 0.000 0.286 198 S C -0.650 173.962 174.600 0.019 0.000 1.299 198 S CA -0.482 57.744 58.200 0.043 0.000 1.067 198 S CB -0.355 62.894 63.200 0.081 0.000 0.864 198 S HN 0.551 nan 8.310 nan 0.000 0.494 199 V N 7.883 127.769 119.914 -0.046 0.000 2.459 199 V HA 0.319 4.441 4.120 0.003 0.000 0.295 199 V C 0.712 176.810 176.094 0.008 0.000 1.029 199 V CA -0.749 61.507 62.300 -0.073 0.000 0.874 199 V CB 1.320 33.007 31.823 -0.228 0.000 0.985 199 V HN 1.102 nan 8.190 nan 0.000 0.438 200 M N 2.312 121.946 119.600 0.056 0.000 2.076 200 M HA -0.308 4.174 4.480 0.003 0.000 0.192 200 M C 1.507 177.917 176.300 0.184 0.000 0.303 200 M CA 0.895 56.295 55.300 0.167 0.000 0.368 200 M CB -1.214 31.501 32.600 0.192 0.000 0.992 200 M HN 0.899 nan 8.290 nan 0.000 0.948 201 A N 0.092 122.983 122.820 0.118 0.000 2.024 201 A HA -0.210 4.112 4.320 0.003 0.000 0.220 201 A C 2.015 179.626 177.584 0.045 0.000 1.164 201 A CA 1.974 54.078 52.037 0.112 0.000 0.643 201 A CB -0.420 18.627 19.000 0.078 0.000 0.806 201 A HN 0.800 nan 8.150 nan 0.000 0.451 202 Q N -1.834 117.920 119.800 -0.076 0.000 2.369 202 Q HA -0.124 4.218 4.340 0.003 0.000 0.206 202 Q C 0.668 176.433 176.000 -0.392 0.000 0.963 202 Q CA 1.248 56.877 55.803 -0.291 0.000 0.894 202 Q CB -0.032 28.406 28.738 -0.500 0.000 0.965 202 Q HN 0.858 nan 8.270 nan 0.000 0.475 203 Y N -0.860 119.539 120.300 0.165 0.000 2.481 203 Y HA 0.206 4.758 4.550 0.003 0.000 0.247 203 Y C -0.284 175.795 175.900 0.300 0.000 1.151 203 Y CA -0.722 57.513 58.100 0.225 0.000 1.238 203 Y CB 0.810 39.453 38.460 0.305 0.000 1.179 203 Y HN 0.019 nan 8.280 nan 0.000 0.524 204 D N 0.765 121.404 120.400 0.398 0.000 2.359 204 D HA 0.231 4.873 4.640 0.003 0.000 0.230 204 D C 0.579 176.986 176.300 0.179 0.000 1.118 204 D CA 0.074 54.334 54.000 0.434 0.000 0.844 204 D CB 0.937 42.065 40.800 0.547 0.000 1.059 204 D HN 0.171 nan 8.370 nan 0.000 0.493 205 L N 3.718 124.971 121.223 0.050 0.000 2.375 205 L HA 0.044 4.386 4.340 0.003 0.000 0.215 205 L C 1.530 178.283 176.870 -0.195 0.000 1.108 205 L CA 0.074 54.870 54.840 -0.073 0.000 0.830 205 L CB -0.125 41.865 42.059 -0.114 0.000 0.959 205 L HN 0.536 nan 8.230 nan 0.000 0.457 206 I N -1.053 119.363 120.570 -0.256 0.000 2.385 206 I HA -0.147 4.025 4.170 0.003 0.000 0.244 206 I C 1.411 177.124 176.117 -0.673 0.000 1.089 206 I CA 1.698 62.606 61.300 -0.652 0.000 1.410 206 I CB -0.702 36.676 38.000 -1.037 0.000 1.117 206 I HN 0.207 nan 8.210 nan 0.000 0.429 207 Y N 0.367 120.551 120.300 -0.193 0.000 2.641 207 Y HA 0.277 4.829 4.550 0.003 0.000 0.248 207 Y C 0.520 176.432 175.900 0.019 0.000 1.170 207 Y CA -0.406 57.586 58.100 -0.180 0.000 1.201 207 Y CB 0.170 38.355 38.460 -0.460 0.000 1.232 207 Y HN 0.264 nan 8.280 nan 0.000 0.537 208 N N 1.177 119.995 118.700 0.196 0.000 2.688 208 N HA -0.264 4.478 4.740 0.003 0.000 0.258 208 N C 1.180 176.808 175.510 0.196 0.000 1.016 208 N CA 0.362 53.509 53.050 0.161 0.000 0.747 208 N CB -0.806 37.732 38.487 0.085 0.000 0.895 208 N HN 0.819 nan 8.380 nan 0.000 0.543 209 G N 0.560 109.534 108.800 0.290 0.000 2.412 209 G HA2 -0.427 3.535 3.960 0.003 0.000 0.252 209 G HA3 -0.427 3.535 3.960 0.003 0.000 0.252 209 G C 0.139 175.169 174.900 0.216 0.000 1.038 209 G CA 0.473 45.709 45.100 0.227 0.000 0.628 209 G HN 0.720 nan 8.290 nan 0.000 0.531 210 N N 1.300 120.120 118.700 0.201 0.000 2.396 210 N HA 0.164 4.906 4.740 0.003 0.000 0.287 210 N C 1.716 177.338 175.510 0.187 0.000 1.316 210 N CA 0.855 53.977 53.050 0.120 0.000 0.972 210 N CB 0.736 39.248 38.487 0.041 0.000 1.341 210 N HN 0.228 nan 8.380 nan 0.000 0.487 211 V N 3.560 123.556 119.914 0.136 0.000 2.626 211 V HA -0.209 3.912 4.120 0.003 0.000 0.252 211 V C 2.291 178.433 176.094 0.081 0.000 1.067 211 V CA 1.276 63.668 62.300 0.153 0.000 1.081 211 V CB -0.436 31.367 31.823 -0.034 0.000 0.686 211 V HN 0.557 nan 8.190 nan 0.000 0.468 212 Q N 0.814 120.604 119.800 -0.017 0.000 2.030 212 Q HA -0.198 4.143 4.340 0.003 0.000 0.204 212 Q C 2.054 177.950 176.000 -0.173 0.000 0.986 212 Q CA 2.324 58.083 55.803 -0.073 0.000 0.843 212 Q CB -0.668 28.023 28.738 -0.078 0.000 0.904 212 Q HN 0.770 nan 8.270 nan 0.000 0.420 213 N N -1.263 117.227 118.700 -0.351 0.000 2.061 213 N HA -0.203 4.539 4.740 0.003 0.000 0.193 213 N C 1.373 176.406 175.510 -0.796 0.000 1.030 213 N CA 1.199 53.764 53.050 -0.807 0.000 0.856 213 N CB -0.322 37.267 38.487 -1.497 0.000 1.023 213 N HN 0.311 nan 8.380 nan 0.000 0.424 214 W N 0.990 122.015 121.300 -0.459 0.000 2.341 214 W HA -0.146 4.516 4.660 0.003 0.000 0.283 214 W C 2.052 178.527 176.519 -0.073 0.000 1.215 214 W CA 0.468 57.760 57.345 -0.088 0.000 1.211 214 W CB -0.420 29.064 29.460 0.040 0.000 1.131 214 W HN -0.087 nan 8.180 nan 0.000 0.552 215 V N 0.273 120.232 119.914 0.075 0.000 2.307 215 V HA -0.278 3.844 4.120 0.003 0.000 0.245 215 V C 2.110 178.190 176.094 -0.023 0.000 1.045 215 V CA 1.872 64.193 62.300 0.034 0.000 1.024 215 V CB -0.916 30.904 31.823 -0.006 0.000 0.651 215 V HN 0.127 nan 8.190 nan 0.000 0.449 216 K N -0.057 120.280 120.400 -0.105 0.000 2.063 216 K HA -0.209 4.113 4.320 0.003 0.000 0.208 216 K C 2.139 178.648 176.600 -0.152 0.000 1.048 216 K CA 1.625 57.827 56.287 -0.141 0.000 0.928 216 K CB -0.466 31.919 32.500 -0.192 0.000 0.713 216 K HN 0.272 nan 8.250 nan 0.000 0.442 217 L N 1.082 122.235 121.223 -0.116 0.000 2.083 217 L HA -0.103 4.238 4.340 0.003 0.000 0.209 217 L C 2.176 179.039 176.870 -0.012 0.000 1.083 217 L CA 1.714 56.511 54.840 -0.072 0.000 0.752 217 L CB -0.669 41.461 42.059 0.117 0.000 0.899 217 L HN 0.131 nan 8.230 nan 0.000 0.433 218 A N -0.545 122.319 122.820 0.074 0.000 1.972 218 A HA -0.197 4.125 4.320 0.003 0.000 0.219 218 A C 2.052 179.652 177.584 0.027 0.000 1.169 218 A CA 1.923 54.014 52.037 0.091 0.000 0.635 218 A CB -0.616 18.453 19.000 0.115 0.000 0.810 218 A HN 0.635 nan 8.150 nan 0.000 0.446 219 N N -0.368 118.319 118.700 -0.022 0.000 2.305 219 N HA -0.028 4.714 4.740 0.003 0.000 0.179 219 N C 1.861 177.314 175.510 -0.095 0.000 1.019 219 N CA 1.252 54.282 53.050 -0.034 0.000 0.869 219 N CB -0.341 38.122 38.487 -0.039 0.000 1.000 219 N HN 0.372 nan 8.380 nan 0.000 0.431 220 S N 1.516 117.083 115.700 -0.222 0.000 2.400 220 S HA -0.097 4.374 4.470 0.003 0.000 0.232 220 S C 1.878 176.286 174.600 -0.320 0.000 1.025 220 S CA 0.660 58.594 58.200 -0.442 0.000 0.993 220 S CB -0.169 62.464 63.200 -0.945 0.000 0.808 220 S HN 0.187 nan 8.310 nan 0.000 0.478 221 L N 1.087 122.210 121.223 -0.166 0.000 2.131 221 L HA 0.214 4.556 4.340 0.003 0.000 0.206 221 L C 2.101 179.011 176.870 0.067 0.000 1.087 221 L CA 1.425 56.294 54.840 0.049 0.000 0.767 221 L CB -0.572 41.534 42.059 0.077 0.000 0.917 221 L HN 0.277 nan 8.230 nan 0.000 0.441 222 M N -1.313 118.305 119.600 0.030 0.000 2.080 222 M HA -0.227 4.255 4.480 0.003 0.000 0.260 222 M C 2.139 178.477 176.300 0.063 0.000 1.068 222 M CA 2.004 57.329 55.300 0.042 0.000 1.109 222 M CB -0.228 32.405 32.600 0.055 0.000 1.342 222 M HN 0.441 nan 8.290 nan 0.000 0.405 223 L N 0.511 121.765 121.223 0.052 0.000 1.989 223 L HA -0.237 4.105 4.340 0.003 0.000 0.211 223 L C 2.338 179.264 176.870 0.094 0.000 1.071 223 L CA 2.108 56.986 54.840 0.062 0.000 0.749 223 L CB -1.009 41.070 42.059 0.034 0.000 0.890 223 L HN 0.293 nan 8.230 nan 0.000 0.431 224 R N -0.076 120.513 120.500 0.148 0.000 2.103 224 R HA -0.204 4.138 4.340 0.003 0.000 0.234 224 R C 2.335 178.687 176.300 0.086 0.000 1.132 224 R CA 2.758 58.946 56.100 0.147 0.000 0.925 224 R CB -0.593 29.841 30.300 0.224 0.000 0.842 224 R HN 0.548 nan 8.270 nan 0.000 0.430 225 I N 0.426 121.063 120.570 0.110 0.000 2.185 225 I HA -0.344 3.828 4.170 0.003 0.000 0.246 225 I C 2.278 178.466 176.117 0.119 0.000 1.088 225 I CA 1.399 62.795 61.300 0.160 0.000 1.347 225 I CB -0.618 37.472 38.000 0.151 0.000 1.041 225 I HN 0.127 nan 8.210 nan 0.000 0.415 226 V N 0.992 120.960 119.914 0.090 0.000 2.215 226 V HA -0.296 3.826 4.120 0.003 0.000 0.246 226 V C 2.529 178.640 176.094 0.028 0.000 1.047 226 V CA 2.294 64.642 62.300 0.081 0.000 0.999 226 V CB -0.668 31.208 31.823 0.087 0.000 0.635 226 V HN 0.255 nan 8.190 nan 0.000 0.450 227 V N 0.388 120.311 119.914 0.015 0.000 2.370 227 V HA -0.334 3.788 4.120 0.003 0.000 0.252 227 V C 2.540 178.502 176.094 -0.221 0.000 1.068 227 V CA 2.477 64.756 62.300 -0.035 0.000 1.061 227 V CB -1.067 30.754 31.823 -0.004 0.000 0.656 227 V HN 0.571 nan 8.190 nan 0.000 0.455 228 R N 1.155 121.545 120.500 -0.183 0.000 2.159 228 R HA -0.140 4.202 4.340 0.003 0.000 0.237 228 R C 1.705 177.792 176.300 -0.356 0.000 1.131 228 R CA 2.050 57.962 56.100 -0.313 0.000 0.982 228 R CB -0.406 29.737 30.300 -0.262 0.000 0.868 228 R HN 0.588 nan 8.270 nan 0.000 0.453 229 V N -2.072 117.687 119.914 -0.259 0.000 3.578 229 V HA 0.196 4.318 4.120 0.003 0.000 0.290 229 V C 1.355 177.330 176.094 -0.199 0.000 1.376 229 V CA 0.439 62.567 62.300 -0.287 0.000 1.083 229 V CB -0.302 31.436 31.823 -0.141 0.000 0.911 229 V HN 0.456 nan 8.190 nan 0.000 0.433 230 H N -0.501 118.420 119.070 -0.247 0.000 2.570 230 H HA 0.108 4.665 4.556 0.003 0.000 0.280 230 H C 1.105 176.212 175.328 -0.369 0.000 1.038 230 H CA 0.503 56.369 56.048 -0.304 0.000 1.186 230 H CB -0.895 28.634 29.762 -0.389 0.000 1.339 230 H HN 0.521 nan 8.280 nan 0.000 0.615 231 F N -0.642 119.228 119.950 -0.132 0.000 2.724 231 F HA 0.258 4.787 4.527 0.003 0.000 0.306 231 F C 1.098 176.814 175.800 -0.140 0.000 1.100 231 F CA -0.338 57.603 58.000 -0.099 0.000 1.255 231 F CB 0.786 39.636 39.000 -0.251 0.000 1.072 231 F HN 0.175 nan 8.300 nan 0.000 0.589 232 I N -0.916 119.616 120.570 -0.062 0.000 4.240 232 I HA 0.155 4.327 4.170 0.003 0.000 0.331 232 I C -0.491 175.609 176.117 -0.028 0.000 1.381 232 I CA 0.808 62.017 61.300 -0.152 0.000 1.136 232 I CB 0.271 37.936 38.000 -0.557 0.000 1.137 232 I HN -0.033 nan 8.210 nan 0.000 0.411 233 D N 1.341 121.749 120.400 0.013 0.000 2.369 233 D HA -0.022 4.620 4.640 0.003 0.000 0.185 233 D C 0.442 176.790 176.300 0.079 0.000 1.253 233 D CA 0.104 54.154 54.000 0.082 0.000 1.107 233 D CB 0.980 41.873 40.800 0.155 0.000 1.588 233 D HN 0.101 nan 8.370 nan 0.000 0.561 234 E N 1.014 121.259 120.200 0.076 0.000 2.285 234 E HA -0.061 4.290 4.350 0.003 0.000 0.194 234 E C 1.010 177.651 176.600 0.068 0.000 0.997 234 E CA 0.789 57.226 56.400 0.061 0.000 0.845 234 E CB 0.617 30.343 29.700 0.043 0.000 0.782 234 E HN 0.412 nan 8.360 nan 0.000 0.491 235 T N 1.751 116.353 114.554 0.080 0.000 2.564 235 T HA -0.185 4.166 4.350 0.003 0.000 0.259 235 T C 1.790 176.554 174.700 0.107 0.000 1.087 235 T CA 1.243 63.392 62.100 0.081 0.000 1.184 235 T CB -0.493 68.424 68.868 0.083 0.000 0.864 235 T HN 0.158 nan 8.240 nan 0.000 0.403 236 L N 1.690 123.000 121.223 0.145 0.000 2.051 236 L HA -0.145 4.196 4.340 0.003 0.000 0.214 236 L C 2.457 179.464 176.870 0.228 0.000 1.076 236 L CA 2.171 57.138 54.840 0.213 0.000 0.758 236 L CB -1.245 40.956 42.059 0.235 0.000 0.890 236 L HN 0.275 nan 8.230 nan 0.000 0.433 237 A N -0.481 122.435 122.820 0.160 0.000 1.845 237 A HA -0.268 4.054 4.320 0.003 0.000 0.215 237 A C 2.450 180.105 177.584 0.119 0.000 1.195 237 A CA 1.920 54.038 52.037 0.136 0.000 0.616 237 A CB -0.771 18.285 19.000 0.092 0.000 0.832 237 A HN 0.505 nan 8.150 nan 0.000 0.443 238 K N -0.101 120.347 120.400 0.080 0.000 2.442 238 K HA -0.171 4.151 4.320 0.003 0.000 0.198 238 K C 1.799 178.429 176.600 0.050 0.000 1.044 238 K CA 1.317 57.635 56.287 0.052 0.000 0.948 238 K CB -0.065 32.454 32.500 0.033 0.000 0.762 238 K HN 0.716 nan 8.250 nan 0.000 0.472 239 E N -0.411 119.835 120.200 0.077 0.000 2.004 239 E HA -0.177 4.175 4.350 0.003 0.000 0.194 239 E C 1.347 177.930 176.600 -0.028 0.000 0.981 239 E CA 1.210 57.617 56.400 0.011 0.000 0.842 239 E CB -0.186 29.545 29.700 0.052 0.000 0.796 239 E HN 0.330 nan 8.360 nan 0.000 0.477 240 Y N 0.573 120.901 120.300 0.046 0.000 2.571 240 Y HA -0.054 4.498 4.550 0.003 0.000 0.294 240 Y C 2.065 177.982 175.900 0.029 0.000 1.141 240 Y CA 0.564 58.689 58.100 0.041 0.000 1.308 240 Y CB -0.175 38.319 38.460 0.056 0.000 1.002 240 Y HN 0.258 nan 8.280 nan 0.000 0.551 241 I N -0.173 120.494 120.570 0.161 0.000 2.179 241 I HA -0.335 3.837 4.170 0.003 0.000 0.242 241 I C 2.045 178.188 176.117 0.044 0.000 1.088 241 I CA 2.011 63.364 61.300 0.089 0.000 1.357 241 I CB -0.185 37.853 38.000 0.063 0.000 1.051 241 I HN 0.257 nan 8.210 nan 0.000 0.409 242 T N 0.131 114.702 114.554 0.028 0.000 2.777 242 T HA -0.166 4.185 4.350 0.003 0.000 0.266 242 T C 1.792 176.495 174.700 0.005 0.000 1.040 242 T CA 1.330 63.434 62.100 0.006 0.000 1.141 242 T CB -0.399 68.467 68.868 -0.004 0.000 0.868 242 T HN 0.360 nan 8.240 nan 0.000 0.444 243 K N 1.921 122.325 120.400 0.007 0.000 2.020 243 K HA -0.093 4.228 4.320 0.003 0.000 0.212 243 K C 2.824 179.440 176.600 0.026 0.000 1.050 243 K CA 1.461 57.753 56.287 0.009 0.000 0.929 243 K CB -0.647 31.860 32.500 0.011 0.000 0.714 243 K HN 0.365 nan 8.250 nan 0.000 0.443 244 A N 1.689 124.538 122.820 0.048 0.000 1.859 244 A HA -0.186 4.136 4.320 0.003 0.000 0.217 244 A C 2.244 179.821 177.584 -0.012 0.000 1.198 244 A CA 1.646 53.699 52.037 0.026 0.000 0.629 244 A CB -0.907 18.113 19.000 0.033 0.000 0.830 244 A HN 0.212 nan 8.150 nan 0.000 0.446 245 L N -0.158 121.053 121.223 -0.019 0.000 2.141 245 L HA -0.089 4.253 4.340 0.003 0.000 0.209 245 L C 0.840 177.694 176.870 -0.027 0.000 1.094 245 L CA 0.330 55.146 54.840 -0.040 0.000 0.763 245 L CB -0.618 41.413 42.059 -0.047 0.000 0.908 245 L HN 0.386 nan 8.230 nan 0.000 0.437 246 D N 0.668 121.060 120.400 -0.014 0.000 2.570 246 D HA -0.069 4.573 4.640 0.003 0.000 0.243 246 D C -1.549 174.743 176.300 -0.013 0.000 1.171 246 D CA -0.940 53.054 54.000 -0.010 0.000 0.879 246 D CB 1.391 42.187 40.800 -0.007 0.000 1.143 246 D HN -0.046 nan 8.370 nan 0.000 0.511 247 P HA -0.239 nan 4.420 nan 0.000 0.216 247 P C 1.396 178.688 177.300 -0.012 0.000 1.154 247 P CA 2.117 65.209 63.100 -0.014 0.000 0.865 247 P CB 0.022 31.718 31.700 -0.007 0.000 0.789 248 K N -0.076 120.319 120.400 -0.008 0.000 2.044 248 K HA -0.186 4.136 4.320 0.003 0.000 0.210 248 K C 0.906 177.502 176.600 -0.008 0.000 1.049 248 K CA 1.911 58.194 56.287 -0.007 0.000 0.927 248 K CB -1.350 31.147 32.500 -0.004 0.000 0.713 248 K HN 0.186 nan 8.250 nan 0.000 0.443 249 N N 1.342 120.038 118.700 -0.007 0.000 2.715 249 N HA 0.049 4.791 4.740 0.003 0.000 0.254 249 N C 0.575 176.077 175.510 -0.013 0.000 1.306 249 N CA -0.031 53.016 53.050 -0.004 0.000 0.956 249 N CB 0.225 38.713 38.487 0.003 0.000 1.296 249 N HN 0.582 nan 8.380 nan 0.000 0.512 250 G N 0.276 109.064 108.800 -0.019 0.000 3.246 250 G HA2 -0.363 3.598 3.960 0.003 0.000 0.227 250 G HA3 -0.363 3.598 3.960 0.003 0.000 0.227 250 G C 0.656 175.529 174.900 -0.045 0.000 1.291 250 G CA 0.263 45.344 45.100 -0.032 0.000 0.900 250 G HN 0.927 nan 8.290 nan 0.000 0.538 251 G N -1.910 106.862 108.800 -0.046 0.000 2.428 251 G HA2 0.448 4.410 3.960 0.003 0.000 0.202 251 G HA3 0.448 4.410 3.960 0.003 0.000 0.202 251 G C 0.124 174.970 174.900 -0.090 0.000 1.247 251 G CA 1.503 46.566 45.100 -0.062 0.000 1.020 251 G HN 2.297 nan 8.290 nan 0.000 0.529 252 V N -2.375 117.469 119.914 -0.117 0.000 3.130 252 V HA 0.811 4.933 4.120 0.003 0.000 0.310 252 V C 0.699 176.692 176.094 -0.169 0.000 1.158 252 V CA -1.284 60.917 62.300 -0.165 0.000 1.029 252 V CB 1.645 33.359 31.823 -0.181 0.000 1.057 252 V HN 1.184 nan 8.190 nan 0.000 0.436 253 I N 1.912 122.359 120.570 -0.205 0.000 2.668 253 I HA 0.179 4.351 4.170 0.003 0.000 0.285 253 I C 0.967 177.024 176.117 -0.100 0.000 1.168 253 I CA 0.768 61.992 61.300 -0.127 0.000 1.424 253 I CB 0.242 38.189 38.000 -0.089 0.000 1.377 253 I HN 0.887 nan 8.210 nan 0.000 0.560 254 E N 3.160 123.324 120.200 -0.061 0.000 2.576 254 E HA 0.117 4.469 4.350 0.003 0.000 0.214 254 E C -0.528 176.129 176.600 0.095 0.000 0.859 254 E CA -0.247 56.123 56.400 -0.051 0.000 1.399 254 E CB 0.733 30.391 29.700 -0.070 0.000 1.374 254 E HN 0.613 nan 8.360 nan 0.000 0.718 255 D N 0.992 121.426 120.400 0.057 0.000 2.193 255 D HA 0.229 4.871 4.640 0.003 0.000 0.249 255 D C 1.116 177.461 176.300 0.074 0.000 1.034 255 D CA -0.318 53.722 54.000 0.068 0.000 0.902 255 D CB 2.279 43.100 40.800 0.035 0.000 1.182 255 D HN -0.070 nan 8.370 nan 0.000 0.436 256 I N 0.798 121.412 120.570 0.074 0.000 2.315 256 I HA -0.265 3.906 4.170 0.003 0.000 0.248 256 I C 2.395 178.551 176.117 0.066 0.000 1.117 256 I CA 0.979 62.324 61.300 0.074 0.000 1.404 256 I CB -0.195 37.841 38.000 0.060 0.000 1.071 256 I HN 0.315 nan 8.210 nan 0.000 0.419 257 S N -0.732 114.997 115.700 0.048 0.000 2.547 257 S HA -0.038 4.434 4.470 0.003 0.000 0.235 257 S C 1.508 176.134 174.600 0.043 0.000 0.980 257 S CA 0.818 59.040 58.200 0.038 0.000 0.941 257 S CB -0.222 62.992 63.200 0.023 0.000 0.763 257 S HN 0.303 nan 8.310 nan 0.000 0.532 258 S N 1.328 117.057 115.700 0.049 0.000 2.593 258 S HA 0.163 4.634 4.470 0.003 0.000 0.236 258 S C 0.366 175.039 174.600 0.123 0.000 0.991 258 S CA -0.675 57.551 58.200 0.043 0.000 0.963 258 S CB 0.040 63.221 63.200 -0.032 0.000 0.865 258 S HN 0.848 nan 8.310 nan 0.000 0.488 259 E N 1.312 121.591 120.200 0.132 0.000 2.410 259 E HA 0.508 4.860 4.350 0.003 0.000 0.255 259 E C -0.303 176.351 176.600 0.089 0.000 1.194 259 E CA -0.601 55.894 56.400 0.157 0.000 0.955 259 E CB 0.515 30.310 29.700 0.158 0.000 0.988 259 E HN 0.103 nan 8.360 nan 0.000 0.461 260 A N 2.091 124.932 122.820 0.035 0.000 2.394 260 A HA 0.340 4.662 4.320 0.003 0.000 0.333 260 A C -0.522 176.813 177.584 -0.414 0.000 1.397 260 A CA -0.811 51.035 52.037 -0.319 0.000 0.884 260 A CB 0.022 18.927 19.000 -0.160 0.000 1.147 260 A HN 0.602 nan 8.150 nan 0.000 0.505 261 K N 1.575 121.628 120.400 -0.579 0.000 2.395 261 K HA 0.869 5.191 4.320 0.003 0.000 0.245 261 K C -1.213 174.925 176.600 -0.769 0.000 1.017 261 K CA -0.793 55.102 56.287 -0.652 0.000 0.852 261 K CB 2.127 34.290 32.500 -0.561 0.000 1.311 261 K HN 0.453 nan 8.250 nan 0.000 0.452 262 I N 0.777 120.943 120.570 -0.672 0.000 2.647 262 I HA 0.489 4.660 4.170 0.003 0.000 0.295 262 I C -1.872 174.041 176.117 -0.341 0.000 1.078 262 I CA -0.488 60.515 61.300 -0.496 0.000 1.048 262 I CB 1.798 39.547 38.000 -0.417 0.000 1.239 262 I HN 0.940 nan 8.210 nan 0.000 0.421 263 K N 3.643 123.892 120.400 -0.252 0.000 2.642 263 K HA 0.318 4.640 4.320 0.003 0.000 0.290 263 K C -1.225 175.297 176.600 -0.131 0.000 1.006 263 K CA -0.768 55.407 56.287 -0.186 0.000 0.869 263 K CB 1.313 33.694 32.500 -0.199 0.000 1.499 263 K HN 0.448 nan 8.250 nan 0.000 0.403 264 S N 0.571 116.211 115.700 -0.100 0.000 2.554 264 S HA 0.249 4.721 4.470 0.003 0.000 0.290 264 S C -0.325 174.233 174.600 -0.069 0.000 1.309 264 S CA 0.823 58.980 58.200 -0.072 0.000 1.047 264 S CB -0.353 62.812 63.200 -0.058 0.000 0.828 264 S HN 0.905 nan 8.310 nan 0.000 0.509 265 S N 2.539 118.206 115.700 -0.054 0.000 2.615 265 S HA 0.338 4.810 4.470 0.003 0.000 0.268 265 S C 0.040 174.618 174.600 -0.035 0.000 1.146 265 S CA -0.839 57.332 58.200 -0.048 0.000 0.818 265 S CB 0.660 63.827 63.200 -0.056 0.000 1.111 265 S HN 0.597 nan 8.310 nan 0.000 0.465 266 D N 0.699 121.081 120.400 -0.031 0.000 2.182 266 D HA -0.125 4.517 4.640 0.003 0.000 0.201 266 D C 1.516 177.802 176.300 -0.025 0.000 0.986 266 D CA 1.274 55.259 54.000 -0.025 0.000 0.847 266 D CB 0.021 40.807 40.800 -0.024 0.000 0.942 266 D HN 0.545 nan 8.370 nan 0.000 0.467 267 K N -0.434 119.948 120.400 -0.030 0.000 2.002 267 K HA -0.119 4.203 4.320 0.003 0.000 0.209 267 K C 0.735 177.328 176.600 -0.013 0.000 1.048 267 K CA 0.773 57.043 56.287 -0.029 0.000 0.930 267 K CB 0.146 32.627 32.500 -0.032 0.000 0.714 267 K HN -0.035 nan 8.250 nan 0.000 0.438 268 M N 0.962 120.553 119.600 -0.016 0.000 2.073 268 M HA 0.313 4.795 4.480 0.003 0.000 0.261 268 M C -2.771 173.517 176.300 -0.020 0.000 0.928 268 M CA -2.483 52.813 55.300 -0.008 0.000 1.006 268 M CB 2.029 34.627 32.600 -0.002 0.000 1.893 268 M HN -0.234 nan 8.290 nan 0.000 0.440 269 P HA 0.193 nan 4.420 nan 0.000 0.262 269 P C -1.175 176.111 177.300 -0.023 0.000 1.199 269 P CA 0.389 63.476 63.100 -0.022 0.000 0.763 269 P CB 0.298 31.989 31.700 -0.015 0.000 0.790 270 L N 3.406 124.608 121.223 -0.035 0.000 2.333 270 L HA 0.587 4.929 4.340 0.003 0.000 0.269 270 L C -0.256 176.590 176.870 -0.040 0.000 1.010 270 L CA -1.118 53.700 54.840 -0.037 0.000 0.818 270 L CB 1.778 43.806 42.059 -0.051 0.000 1.306 270 L HN 0.163 nan 8.230 nan 0.000 0.430 271 L N 2.931 124.132 121.223 -0.037 0.000 2.366 271 L HA 0.357 4.699 4.340 0.003 0.000 0.266 271 L C -0.010 176.831 176.870 -0.048 0.000 1.010 271 L CA -0.179 54.637 54.840 -0.040 0.000 0.879 271 L CB 0.725 42.765 42.059 -0.032 0.000 1.228 271 L HN 0.520 nan 8.230 nan 0.000 0.439 272 N N 1.926 120.591 118.700 -0.059 0.000 2.030 272 N HA -0.169 4.572 4.740 0.003 0.000 0.292 272 N C 0.868 176.339 175.510 -0.066 0.000 1.315 272 N CA 1.060 54.070 53.050 -0.067 0.000 0.810 272 N CB 0.860 39.302 38.487 -0.074 0.000 1.048 272 N HN 0.780 nan 8.380 nan 0.000 0.492 273 S N 3.513 119.177 115.700 -0.059 0.000 2.660 273 S HA -0.024 4.448 4.470 0.003 0.000 0.228 273 S C 1.733 176.283 174.600 -0.085 0.000 0.966 273 S CA 0.163 58.326 58.200 -0.061 0.000 0.940 273 S CB -0.006 63.170 63.200 -0.040 0.000 0.773 273 S HN 0.666 nan 8.310 nan 0.000 0.535 274 M N 0.446 119.989 119.600 -0.095 0.000 2.435 274 M HA 0.226 4.708 4.480 0.003 0.000 0.265 274 M C 1.603 177.818 176.300 -0.141 0.000 1.104 274 M CA 0.678 55.904 55.300 -0.123 0.000 1.140 274 M CB -0.302 32.227 32.600 -0.118 0.000 1.372 274 M HN 0.370 nan 8.290 nan 0.000 0.456 275 L N -0.288 120.860 121.223 -0.126 0.000 2.131 275 L HA -0.161 4.181 4.340 0.003 0.000 0.210 275 L C 2.773 179.517 176.870 -0.209 0.000 1.092 275 L CA 0.960 55.719 54.840 -0.135 0.000 0.759 275 L CB -1.004 40.993 42.059 -0.103 0.000 0.903 275 L HN 0.278 nan 8.230 nan 0.000 0.435 276 A N -0.443 122.222 122.820 -0.259 0.000 1.849 276 A HA -0.291 4.031 4.320 0.003 0.000 0.217 276 A C 2.560 179.713 177.584 -0.717 0.000 1.202 276 A CA 2.475 54.216 52.037 -0.493 0.000 0.629 276 A CB -0.976 17.777 19.000 -0.411 0.000 0.834 276 A HN 0.327 nan 8.150 nan 0.000 0.447 277 S N -1.384 114.056 115.700 -0.432 0.000 2.428 277 S HA -0.054 4.418 4.470 0.003 0.000 0.230 277 S C 1.839 176.354 174.600 -0.141 0.000 1.014 277 S CA 1.258 59.328 58.200 -0.216 0.000 0.957 277 S CB -0.400 62.778 63.200 -0.036 0.000 0.784 277 S HN 0.269 nan 8.310 nan 0.000 0.499 278 V N 2.236 122.050 119.914 -0.166 0.000 2.302 278 V HA -0.026 4.096 4.120 0.003 0.000 0.243 278 V C 2.026 178.056 176.094 -0.106 0.000 1.036 278 V CA 1.630 63.861 62.300 -0.115 0.000 1.020 278 V CB -0.434 31.329 31.823 -0.099 0.000 0.657 278 V HN 0.503 nan 8.190 nan 0.000 0.453 279 N N -1.044 117.581 118.700 -0.126 0.000 2.454 279 N HA 0.003 4.745 4.740 0.003 0.000 0.177 279 N C 1.732 177.180 175.510 -0.103 0.000 1.049 279 N CA 0.386 53.374 53.050 -0.103 0.000 0.887 279 N CB 0.181 38.619 38.487 -0.082 0.000 1.095 279 N HN 0.415 nan 8.380 nan 0.000 0.446 280 E N 0.639 120.737 120.200 -0.170 0.000 2.033 280 E HA -0.041 4.311 4.350 0.003 0.000 0.189 280 E C 1.113 177.758 176.600 0.074 0.000 0.979 280 E CA 1.090 57.419 56.400 -0.120 0.000 0.802 280 E CB -0.275 29.250 29.700 -0.292 0.000 0.763 280 E HN 0.412 nan 8.360 nan 0.000 0.449 281 Y N 0.177 120.467 120.300 -0.017 0.000 2.482 281 Y HA 0.221 4.772 4.550 0.002 0.000 0.270 281 Y C 0.312 176.181 175.900 -0.053 0.000 1.152 281 Y CA -0.626 57.465 58.100 -0.015 0.000 1.292 281 Y CB -0.950 37.531 38.460 0.034 0.000 1.070 281 Y HN 0.039 nan 8.280 nan 0.000 0.528 282 N N 0.895 119.618 118.700 0.037 0.000 2.716 282 N HA -0.243 4.499 4.740 0.003 0.000 0.250 282 N C 0.491 175.978 175.510 -0.037 0.000 1.033 282 N CA 0.870 53.889 53.050 -0.052 0.000 0.727 282 N CB -0.709 37.710 38.487 -0.115 0.000 0.950 282 N HN 0.561 nan 8.380 nan 0.000 0.541 283 E N -1.425 118.798 120.200 0.038 0.000 2.372 283 E HA 0.051 4.403 4.350 0.003 0.000 0.201 283 E C -0.130 176.508 176.600 0.064 0.000 0.938 283 E CA 0.499 56.928 56.400 0.048 0.000 0.944 283 E CB 0.556 30.375 29.700 0.198 0.000 0.937 283 E HN 0.179 nan 8.360 nan 0.000 0.495 284 T N 2.489 117.062 114.554 0.032 0.000 2.733 284 T HA 0.365 4.716 4.350 0.003 0.000 0.294 284 T C -0.097 174.605 174.700 0.003 0.000 0.956 284 T CA -0.521 61.575 62.100 -0.008 0.000 0.987 284 T CB 0.967 69.736 68.868 -0.165 0.000 0.920 284 T HN -0.094 nan 8.240 nan 0.000 0.470 285 R N 1.947 122.498 120.500 0.084 0.000 2.912 285 R HA 0.442 4.784 4.340 0.003 0.000 0.262 285 R C -0.074 176.368 176.300 0.237 0.000 1.057 285 R CA -1.278 54.896 56.100 0.123 0.000 0.981 285 R CB 1.491 31.822 30.300 0.052 0.000 1.201 285 R HN 0.628 nan 8.270 nan 0.000 0.484 286 M N 1.288 120.983 119.600 0.158 0.000 2.261 286 M HA 0.075 4.556 4.480 0.003 0.000 0.350 286 M C 0.373 176.689 176.300 0.025 0.000 1.343 286 M CA 0.719 55.967 55.300 -0.087 0.000 1.003 286 M CB 0.438 32.700 32.600 -0.563 0.000 1.848 286 M HN 0.680 nan 8.290 nan 0.000 0.456 287 G N 3.053 111.919 108.800 0.109 0.000 2.539 287 G HA2 0.465 4.427 3.960 0.003 0.000 0.258 287 G HA3 0.465 4.427 3.960 0.003 0.000 0.258 287 G C 0.554 175.562 174.900 0.180 0.000 1.202 287 G CA -0.088 45.123 45.100 0.186 0.000 0.851 287 G HN 1.048 nan 8.290 nan 0.000 0.556 288 A N 0.981 123.922 122.820 0.201 0.000 1.898 288 A HA 0.039 4.361 4.320 0.003 0.000 0.214 288 A C 2.464 180.272 177.584 0.374 0.000 1.183 288 A CA 2.184 54.388 52.037 0.278 0.000 0.622 288 A CB -0.799 18.306 19.000 0.175 0.000 0.824 288 A HN 0.593 nan 8.150 nan 0.000 0.444 289 T N 0.275 115.010 114.554 0.301 0.000 2.595 289 T HA -0.169 4.183 4.350 0.003 0.000 0.264 289 T C 1.851 176.832 174.700 0.469 0.000 1.058 289 T CA 1.552 63.855 62.100 0.338 0.000 1.166 289 T CB -0.475 68.581 68.868 0.313 0.000 0.863 289 T HN 0.432 nan 8.240 nan 0.000 0.415 290 I N -0.296 120.597 120.570 0.539 0.000 2.399 290 I HA -0.230 3.942 4.170 0.003 0.000 0.254 290 I C 2.170 178.496 176.117 0.349 0.000 1.146 290 I CA 1.571 63.203 61.300 0.552 0.000 1.412 290 I CB -0.077 38.170 38.000 0.412 0.000 1.076 290 I HN 0.490 nan 8.210 nan 0.000 0.432 291 W N 1.355 122.724 121.300 0.116 0.000 2.418 291 W HA 0.024 4.687 4.660 0.005 0.000 0.292 291 W C 2.257 178.782 176.519 0.010 0.000 1.213 291 W CA 1.505 58.859 57.345 0.016 0.000 1.283 291 W CB -0.855 28.591 29.460 -0.023 0.000 1.119 291 W HN 0.087 nan 8.180 nan 0.000 0.542 292 G N -0.061 108.611 108.800 -0.213 0.000 2.491 292 G HA2 -0.370 3.591 3.960 0.003 0.000 0.218 292 G HA3 -0.370 3.591 3.960 0.003 0.000 0.218 292 G C 1.234 175.697 174.900 -0.728 0.000 1.180 292 G CA 1.503 46.239 45.100 -0.605 0.000 0.774 292 G HN 0.387 nan 8.290 nan 0.000 0.562 293 Y N 0.449 120.514 120.300 -0.393 0.000 2.163 293 Y HA 0.044 4.596 4.550 0.003 0.000 0.288 293 Y C 2.873 178.464 175.900 -0.515 0.000 1.136 293 Y CA 0.843 58.575 58.100 -0.614 0.000 1.147 293 Y CB -0.554 37.714 38.460 -0.320 0.000 0.987 293 Y HN 0.049 nan 8.280 nan 0.000 0.509 294 L N -0.179 120.963 121.223 -0.134 0.000 2.013 294 L HA -0.286 4.056 4.340 0.003 0.000 0.212 294 L C 2.092 178.810 176.870 -0.253 0.000 1.073 294 L CA 2.061 56.821 54.840 -0.133 0.000 0.753 294 L CB -0.481 41.513 42.059 -0.109 0.000 0.890 294 L HN 0.252 nan 8.230 nan 0.000 0.432 295 D N -0.581 119.494 120.400 -0.543 0.000 2.162 295 D HA -0.100 4.542 4.640 0.003 0.000 0.203 295 D C 2.107 178.208 176.300 -0.332 0.000 0.967 295 D CA 1.110 54.805 54.000 -0.508 0.000 0.840 295 D CB 0.024 40.271 40.800 -0.921 0.000 0.972 295 D HN 0.185 nan 8.370 nan 0.000 0.482 296 G N -1.187 107.365 108.800 -0.414 0.000 2.448 296 G HA2 -0.189 3.773 3.960 0.003 0.000 0.218 296 G HA3 -0.189 3.773 3.960 0.003 0.000 0.218 296 G C 1.063 175.977 174.900 0.024 0.000 1.135 296 G CA 0.258 45.211 45.100 -0.247 0.000 0.784 296 G HN 0.415 nan 8.290 nan 0.000 0.543 297 Y N -0.036 120.238 120.300 -0.044 0.000 2.470 297 Y HA 0.209 4.761 4.550 0.003 0.000 0.284 297 Y C 0.998 176.936 175.900 0.064 0.000 1.188 297 Y CA -0.539 57.569 58.100 0.013 0.000 1.269 297 Y CB 0.256 38.808 38.460 0.152 0.000 1.094 297 Y HN 0.044 nan 8.280 nan 0.000 0.518 298 K N 1.402 121.894 120.400 0.153 0.000 2.948 298 K HA -0.253 4.069 4.320 0.003 0.000 0.253 298 K C -0.382 176.331 176.600 0.187 0.000 0.970 298 K CA 0.735 57.088 56.287 0.110 0.000 0.716 298 K CB -0.938 31.617 32.500 0.093 0.000 1.249 298 K HN 0.350 nan 8.250 nan 0.000 0.483 299 D N 0.830 121.369 120.400 0.232 0.000 2.488 299 D HA -0.020 4.621 4.640 0.003 0.000 0.238 299 D C -1.139 175.119 176.300 -0.069 0.000 1.138 299 D CA -1.215 52.889 54.000 0.173 0.000 0.873 299 D CB 0.933 41.786 40.800 0.088 0.000 1.183 299 D HN 0.092 nan 8.370 nan 0.000 0.458 300 P HA 0.140 nan 4.420 nan 0.000 0.262 300 P C 0.747 177.827 177.300 -0.367 0.000 1.304 300 P CA 0.103 63.082 63.100 -0.202 0.000 0.859 300 P CB 0.468 32.105 31.700 -0.105 0.000 1.310 301 R N -0.734 119.434 120.500 -0.552 0.000 2.280 301 R HA 0.109 4.451 4.340 0.003 0.000 0.195 301 R C 2.085 178.023 176.300 -0.603 0.000 0.935 301 R CA -0.035 55.620 56.100 -0.741 0.000 1.033 301 R CB -0.518 29.094 30.300 -1.146 0.000 0.964 301 R HN 0.098 nan 8.270 nan 0.000 0.489 302 L N 0.395 121.392 121.223 -0.378 0.000 1.990 302 L HA -0.198 4.143 4.340 0.003 0.000 0.213 302 L C 2.142 178.954 176.870 -0.096 0.000 1.072 302 L CA 1.960 56.669 54.840 -0.218 0.000 0.755 302 L CB -0.644 41.198 42.059 -0.362 0.000 0.889 302 L HN -0.002 nan 8.230 nan 0.000 0.432 303 S N -1.338 114.300 115.700 -0.102 0.000 2.447 303 S HA -0.039 4.433 4.470 0.003 0.000 0.233 303 S C 1.947 176.582 174.600 0.058 0.000 1.006 303 S CA 0.916 59.176 58.200 0.100 0.000 0.957 303 S CB -0.329 62.931 63.200 0.100 0.000 0.773 303 S HN 0.667 nan 8.310 nan 0.000 0.507 304 A N 0.380 123.160 122.820 -0.068 0.000 1.855 304 A HA 0.105 4.426 4.320 0.003 0.000 0.213 304 A C 1.884 179.507 177.584 0.065 0.000 1.195 304 A CA 0.964 52.977 52.037 -0.040 0.000 0.610 304 A CB -0.901 18.005 19.000 -0.156 0.000 0.837 304 A HN 0.594 nan 8.150 nan 0.000 0.444 305 Y N -1.304 118.824 120.300 -0.285 0.000 2.242 305 Y HA 0.133 4.685 4.550 0.003 0.000 0.291 305 Y C 0.660 176.041 175.900 -0.864 0.000 1.137 305 Y CA -0.236 57.484 58.100 -0.634 0.000 1.181 305 Y CB -0.676 37.115 38.460 -1.116 0.000 0.989 305 Y HN 0.244 nan 8.280 nan 0.000 0.527 306 F N -1.498 118.589 119.950 0.229 0.000 2.740 306 F HA 0.528 5.056 4.527 0.002 0.000 0.357 306 F C 0.422 176.369 175.800 0.246 0.000 1.141 306 F CA -1.084 57.059 58.000 0.237 0.000 1.044 306 F CB 1.049 40.212 39.000 0.272 0.000 1.430 306 F HN -0.396 nan 8.300 nan 0.000 0.518 307 T N -2.792 112.019 114.554 0.428 0.000 2.926 307 T HA 0.503 4.855 4.350 0.003 0.000 0.289 307 T C -0.954 173.759 174.700 0.021 0.000 1.054 307 T CA -1.022 61.199 62.100 0.202 0.000 1.015 307 T CB 1.748 70.691 68.868 0.125 0.000 1.167 307 T HN 0.491 nan 8.240 nan 0.000 0.526 308 E N 0.202 120.270 120.200 -0.220 0.000 2.259 308 E HA 0.487 4.839 4.350 0.003 0.000 0.281 308 E C 0.504 176.946 176.600 -0.264 0.000 1.027 308 E CA -0.754 55.329 56.400 -0.528 0.000 0.838 308 E CB 1.215 30.574 29.700 -0.569 0.000 1.066 308 E HN 0.805 nan 8.360 nan 0.000 0.401 309 G N 1.390 109.993 108.800 -0.328 0.000 2.543 309 G HA2 0.419 4.381 3.960 0.003 0.000 0.290 309 G HA3 0.419 4.381 3.960 0.003 0.000 0.290 309 G C -0.448 174.575 174.900 0.204 0.000 1.310 309 G CA -0.315 44.804 45.100 0.031 0.000 1.025 309 G HN 0.483 nan 8.290 nan 0.000 0.502 310 T N -3.248 111.593 114.554 0.479 0.000 2.916 310 T HA 0.545 4.897 4.350 0.003 0.000 0.298 310 T C -1.659 173.304 174.700 0.440 0.000 1.031 310 T CA -0.640 61.717 62.100 0.427 0.000 0.993 310 T CB 1.828 70.785 68.868 0.149 0.000 1.045 310 T HN 0.565 nan 8.240 nan 0.000 0.454 311 Y N 1.943 122.331 120.300 0.148 0.000 2.329 311 Y HA 0.618 5.170 4.550 0.004 0.000 0.328 311 Y C 0.437 176.295 175.900 -0.070 0.000 0.992 311 Y CA 0.736 58.806 58.100 -0.050 0.000 1.151 311 Y CB 1.025 39.282 38.460 -0.338 0.000 1.150 311 Y HN 1.501 nan 8.280 nan 0.000 0.450 312 G N 2.848 111.240 108.800 -0.680 0.000 2.472 312 G HA2 0.346 4.307 3.960 0.003 0.000 0.205 312 G HA3 0.346 4.307 3.960 0.003 0.000 0.205 312 G C -0.957 173.636 174.900 -0.511 0.000 1.270 312 G CA -0.342 44.350 45.100 -0.680 0.000 0.974 312 G HN 1.700 nan 8.290 nan 0.000 0.542 313 S N -1.794 113.693 115.700 -0.355 0.000 2.595 313 S HA 0.834 5.306 4.470 0.003 0.000 0.270 313 S C 1.235 175.502 174.600 -0.555 0.000 1.145 313 S CA 0.655 58.610 58.200 -0.408 0.000 0.825 313 S CB 1.161 64.129 63.200 -0.386 0.000 1.107 313 S HN 3.093 nan 8.310 nan 0.000 0.461 314 G N 2.483 111.019 108.800 -0.440 0.000 2.651 314 G HA2 -0.377 3.585 3.960 0.003 0.000 0.315 314 G HA3 -0.377 3.585 3.960 0.003 0.000 0.315 314 G C 1.285 175.913 174.900 -0.453 0.000 1.258 314 G CA 2.139 46.958 45.100 -0.467 0.000 1.002 314 G HN 2.253 nan 8.290 nan 0.000 0.551 315 S N -0.070 115.279 115.700 -0.585 0.000 2.338 315 S HA -0.078 4.394 4.470 0.003 0.000 0.218 315 S C 1.940 176.429 174.600 -0.185 0.000 1.032 315 S CA 2.324 60.321 58.200 -0.340 0.000 0.999 315 S CB -0.768 62.274 63.200 -0.263 0.000 0.905 315 S HN 1.611 nan 8.310 nan 0.000 0.439 316 W N 2.745 124.034 121.300 -0.018 0.000 3.446 316 W HA 0.724 5.384 4.660 -0.000 0.000 0.298 316 W C 0.380 176.895 176.519 -0.006 0.000 1.299 316 W CA -1.207 56.138 57.345 0.000 0.000 1.686 316 W CB -1.194 28.274 29.460 0.013 0.000 1.046 316 W HN 0.363 nan 8.180 nan 0.000 0.746 317 A N 1.569 124.384 122.820 -0.008 0.000 2.388 317 A HA 0.460 4.782 4.320 0.003 0.000 0.257 317 A C -0.013 177.632 177.584 0.103 0.000 1.095 317 A CA -0.363 51.674 52.037 -0.000 0.000 0.791 317 A CB 0.334 19.265 19.000 -0.114 0.000 1.029 317 A HN 0.493 nan 8.150 nan 0.000 0.489 318 Q N 0.809 120.718 119.800 0.181 0.000 2.330 318 Q HA 0.470 4.812 4.340 0.003 0.000 0.269 318 Q C -0.956 175.274 176.000 0.384 0.000 1.022 318 Q CA -0.385 55.579 55.803 0.267 0.000 0.796 318 Q CB 2.227 31.153 28.738 0.314 0.000 1.271 318 Q HN 0.701 nan 8.270 nan 0.000 0.450 319 T N 1.214 115.925 114.554 0.262 0.000 2.824 319 T HA 0.829 5.181 4.350 0.003 0.000 0.280 319 T C -0.092 174.584 174.700 -0.039 0.000 0.995 319 T CA -0.350 61.829 62.100 0.132 0.000 1.009 319 T CB 1.408 70.285 68.868 0.015 0.000 0.955 319 T HN 0.818 nan 8.240 nan 0.000 0.452 320 G N 1.089 109.535 108.800 -0.590 0.000 2.321 320 G HA2 0.372 4.334 3.960 0.003 0.000 0.296 320 G HA3 0.372 4.334 3.960 0.003 0.000 0.296 320 G C -2.140 171.957 174.900 -1.339 0.000 1.287 320 G CA -0.858 43.756 45.100 -0.809 0.000 0.846 320 G HN 0.514 nan 8.290 nan 0.000 0.508 321 Y N 1.014 120.957 120.300 -0.594 0.000 2.650 321 Y HA 0.508 5.061 4.550 0.004 0.000 0.343 321 Y C 0.001 175.612 175.900 -0.481 0.000 1.078 321 Y CA -0.272 57.595 58.100 -0.389 0.000 1.356 321 Y CB 0.124 38.618 38.460 0.057 0.000 1.204 321 Y HN 0.260 nan 8.280 nan 0.000 0.508 322 F N 5.811 125.717 119.950 -0.073 0.000 2.391 322 F HA 0.427 4.955 4.527 0.002 0.000 0.359 322 F C -2.141 173.600 175.800 -0.099 0.000 1.122 322 F CA -2.472 55.439 58.000 -0.147 0.000 1.120 322 F CB 1.048 40.056 39.000 0.014 0.000 1.142 322 F HN 0.260 nan 8.300 nan 0.000 0.483 323 P HA 0.359 nan 4.420 nan 0.000 0.283 323 P C -1.114 176.373 177.300 0.312 0.000 1.271 323 P CA -0.538 62.578 63.100 0.027 0.000 0.841 323 P CB 2.744 34.351 31.700 -0.156 0.000 1.122 324 V N 0.893 120.968 119.914 0.268 0.000 2.448 324 V HA 0.453 4.574 4.120 0.003 0.000 0.295 324 V C 0.672 176.860 176.094 0.156 0.000 1.025 324 V CA -0.979 61.528 62.300 0.345 0.000 0.859 324 V CB 1.018 32.948 31.823 0.179 0.000 0.988 324 V HN 0.797 nan 8.190 nan 0.000 0.431 325 A N 8.232 131.022 122.820 -0.051 0.000 2.586 325 A HA 0.356 4.677 4.320 0.003 0.000 0.231 325 A C -2.004 175.450 177.584 -0.217 0.000 1.055 325 A CA -0.379 51.349 52.037 -0.514 0.000 0.756 325 A CB -0.320 17.927 19.000 -1.255 0.000 0.988 325 A HN 0.642 nan 8.150 nan 0.000 0.509 326 P HA 0.192 nan 4.420 nan 0.000 0.275 326 P C -0.372 176.962 177.300 0.056 0.000 1.227 326 P CA 0.469 63.590 63.100 0.035 0.000 0.781 326 P CB 0.302 32.055 31.700 0.088 0.000 0.906 327 T N 0.025 114.703 114.554 0.205 0.000 3.580 327 T HA -0.228 4.124 4.350 0.003 0.000 0.402 327 T C 0.371 175.131 174.700 0.101 0.000 0.765 327 T CA 0.621 62.854 62.100 0.222 0.000 2.064 327 T CB -2.342 66.614 68.868 0.147 0.000 1.724 327 T HN 0.739 nan 8.240 nan 0.000 0.719 328 N N 0.537 119.307 118.700 0.117 0.000 2.454 328 N HA 0.188 4.930 4.740 0.003 0.000 0.254 328 N C 1.301 176.892 175.510 0.136 0.000 1.228 328 N CA 0.261 53.359 53.050 0.081 0.000 0.900 328 N CB 0.473 39.008 38.487 0.080 0.000 1.089 328 N HN 0.530 nan 8.380 nan 0.000 0.449 329 S N 1.461 117.249 115.700 0.147 0.000 2.512 329 S HA 0.135 4.607 4.470 0.003 0.000 0.216 329 S C 0.062 174.745 174.600 0.139 0.000 1.006 329 S CA -0.228 58.136 58.200 0.273 0.000 0.915 329 S CB 0.288 63.656 63.200 0.280 0.000 0.824 329 S HN 0.425 nan 8.310 nan 0.000 0.497 330 K N 2.244 122.677 120.400 0.054 0.000 2.118 330 K HA 0.514 4.836 4.320 0.003 0.000 0.264 330 K C -0.107 176.418 176.600 -0.126 0.000 1.000 330 K CA -0.285 56.000 56.287 -0.004 0.000 0.929 330 K CB 0.833 33.357 32.500 0.040 0.000 1.021 330 K HN 0.067 nan 8.250 nan 0.000 0.463 331 S N 1.071 116.689 115.700 -0.136 0.000 2.592 331 S HA 0.061 4.533 4.470 0.003 0.000 0.271 331 S C 0.299 174.788 174.600 -0.184 0.000 1.326 331 S CA -0.495 57.584 58.200 -0.202 0.000 1.024 331 S CB 0.683 63.789 63.200 -0.156 0.000 0.921 331 S HN 0.419 nan 8.310 nan 0.000 0.527 332 K N 1.394 121.642 120.400 -0.253 0.000 2.527 332 K HA 0.081 4.403 4.320 0.003 0.000 0.278 332 K C -0.243 176.274 176.600 -0.137 0.000 0.981 332 K CA 0.351 56.502 56.287 -0.225 0.000 1.009 332 K CB 0.243 32.577 32.500 -0.277 0.000 0.895 332 K HN 0.470 nan 8.250 nan 0.000 0.493 333 S N 2.596 118.232 115.700 -0.108 0.000 2.564 333 S HA 0.271 4.743 4.470 0.003 0.000 0.274 333 S C -0.927 173.653 174.600 -0.033 0.000 1.124 333 S CA -0.722 57.449 58.200 -0.048 0.000 0.869 333 S CB 1.497 64.692 63.200 -0.009 0.000 1.105 333 S HN 0.734 nan 8.310 nan 0.000 0.472 334 E N 1.450 121.660 120.200 0.017 0.000 2.812 334 E HA 0.142 4.494 4.350 0.003 0.000 0.211 334 E C 0.018 176.741 176.600 0.205 0.000 0.986 334 E CA -0.184 56.254 56.400 0.063 0.000 1.119 334 E CB 1.023 30.733 29.700 0.018 0.000 1.046 334 E HN 0.757 nan 8.360 nan 0.000 0.474 335 T N -1.531 113.124 114.554 0.168 0.000 2.788 335 T HA 0.048 4.400 4.350 0.003 0.000 0.287 335 T C 1.652 176.424 174.700 0.121 0.000 1.007 335 T CA -0.036 62.146 62.100 0.137 0.000 1.005 335 T CB 1.486 70.424 68.868 0.117 0.000 1.012 335 T HN 0.009 nan 8.240 nan 0.000 0.530 336 S N -0.324 115.286 115.700 -0.150 0.000 2.465 336 S HA -0.117 4.354 4.470 0.003 0.000 0.241 336 S C 1.076 175.393 174.600 -0.472 0.000 1.000 336 S CA 0.660 58.556 58.200 -0.507 0.000 0.964 336 S CB -0.944 61.867 63.200 -0.647 0.000 0.763 336 S HN 0.800 nan 8.310 nan 0.000 0.512 337 Y N 2.675 122.936 120.300 -0.065 0.000 2.524 337 Y HA 0.361 4.912 4.550 0.002 0.000 0.266 337 Y C 1.263 177.348 175.900 0.308 0.000 1.180 337 Y CA -0.385 57.677 58.100 -0.064 0.000 1.244 337 Y CB 0.082 38.420 38.460 -0.203 0.000 1.125 337 Y HN 0.363 nan 8.280 nan 0.000 0.524 338 S N -0.720 115.203 115.700 0.372 0.000 2.745 338 S HA 0.625 5.097 4.470 0.003 0.000 0.292 338 S C 1.440 175.995 174.600 -0.075 0.000 1.133 338 S CA -0.328 58.005 58.200 0.221 0.000 0.998 338 S CB 1.598 64.870 63.200 0.119 0.000 1.087 338 S HN 0.183 nan 8.310 nan 0.000 0.551 339 A N 0.599 123.085 122.820 -0.557 0.000 2.076 339 A HA -0.102 4.220 4.320 0.003 0.000 0.220 339 A C 2.019 179.403 177.584 -0.333 0.000 1.160 339 A CA 1.806 53.374 52.037 -0.781 0.000 0.653 339 A CB -1.000 17.629 19.000 -0.619 0.000 0.801 339 A HN 0.946 nan 8.150 nan 0.000 0.455 340 K N -1.344 118.905 120.400 -0.251 0.000 2.286 340 K HA -0.143 4.178 4.320 0.003 0.000 0.203 340 K C 0.240 176.479 176.600 -0.602 0.000 1.045 340 K CA 1.491 57.534 56.287 -0.406 0.000 0.935 340 K CB -0.252 31.950 32.500 -0.498 0.000 0.737 340 K HN 0.477 nan 8.250 nan 0.000 0.460 341 F N 0.168 120.106 119.950 -0.019 0.000 2.668 341 F HA 0.363 4.888 4.527 -0.003 0.000 0.301 341 F C 0.594 176.490 175.800 0.160 0.000 1.106 341 F CA -0.667 57.373 58.000 0.065 0.000 1.289 341 F CB 0.509 39.558 39.000 0.083 0.000 1.006 341 F HN -0.036 nan 8.300 nan 0.000 0.535 342 A N -0.161 122.768 122.820 0.183 0.000 2.296 342 A HA 0.468 4.790 4.320 0.003 0.000 0.264 342 A C 0.753 178.443 177.584 0.177 0.000 1.097 342 A CA -0.383 51.823 52.037 0.281 0.000 0.811 342 A CB 0.052 19.113 19.000 0.102 0.000 1.072 342 A HN 0.131 nan 8.150 nan 0.000 0.495 343 S N 0.443 116.233 115.700 0.149 0.000 2.593 343 S HA 0.137 4.609 4.470 0.003 0.000 0.300 343 S C 0.332 175.025 174.600 0.156 0.000 1.267 343 S CA 0.403 58.665 58.200 0.103 0.000 1.065 343 S CB -0.109 63.141 63.200 0.082 0.000 0.807 343 S HN 0.575 nan 8.310 nan 0.000 0.499 344 R N 3.133 123.757 120.500 0.206 0.000 2.732 344 R HA 0.468 4.809 4.340 0.003 0.000 0.278 344 R C -2.810 173.730 176.300 0.400 0.000 0.976 344 R CA -2.381 53.858 56.100 0.232 0.000 0.963 344 R CB 0.834 31.202 30.300 0.114 0.000 1.150 344 R HN 0.353 nan 8.270 nan 0.000 0.478 345 P HA 0.069 nan 4.420 nan 0.000 0.282 345 P C -0.946 176.442 177.300 0.147 0.000 1.274 345 P CA -0.212 63.101 63.100 0.356 0.000 0.770 345 P CB 0.687 32.628 31.700 0.401 0.000 0.867 346 K N 2.206 122.661 120.400 0.092 0.000 2.453 346 K HA 0.274 4.596 4.320 0.003 0.000 0.280 346 K C 0.093 176.710 176.600 0.028 0.000 1.045 346 K CA 0.293 56.616 56.287 0.060 0.000 1.059 346 K CB 0.281 32.814 32.500 0.055 0.000 0.901 346 K HN 0.307 nan 8.250 nan 0.000 0.475 347 V N 2.555 122.478 119.914 0.014 0.000 3.225 347 V HA 0.302 4.424 4.120 0.003 0.000 0.293 347 V C -2.010 174.072 176.094 -0.019 0.000 1.405 347 V CA -0.669 61.625 62.300 -0.010 0.000 1.038 347 V CB 2.660 34.466 31.823 -0.028 0.000 1.123 347 V HN 0.990 nan 8.190 nan 0.000 0.447 348 D N 0.847 121.229 120.400 -0.029 0.000 2.643 348 D HA 0.375 5.017 4.640 0.003 0.000 0.283 348 D C 0.596 176.869 176.300 -0.044 0.000 1.242 348 D CA 0.155 54.136 54.000 -0.033 0.000 0.863 348 D CB 1.441 42.228 40.800 -0.022 0.000 1.382 348 D HN 0.605 nan 8.370 nan 0.000 0.444 349 S N -0.568 115.106 115.700 -0.042 0.000 2.493 349 S HA -0.181 4.291 4.470 0.003 0.000 0.243 349 S C 0.821 175.390 174.600 -0.051 0.000 0.991 349 S CA 0.987 59.159 58.200 -0.047 0.000 0.957 349 S CB -0.609 62.568 63.200 -0.039 0.000 0.756 349 S HN 0.441 nan 8.310 nan 0.000 0.521 350 N N 1.015 119.686 118.700 -0.050 0.000 2.388 350 N HA 0.233 4.974 4.740 0.003 0.000 0.176 350 N C -0.065 175.399 175.510 -0.076 0.000 1.062 350 N CA 0.203 53.218 53.050 -0.058 0.000 0.895 350 N CB -0.001 38.459 38.487 -0.044 0.000 1.018 350 N HN 0.204 nan 8.380 nan 0.000 0.456 351 S N 2.430 118.089 115.700 -0.068 0.000 2.561 351 S HA 0.045 4.517 4.470 0.003 0.000 0.294 351 S C -2.275 172.238 174.600 -0.144 0.000 1.294 351 S CA -0.351 57.802 58.200 -0.080 0.000 1.055 351 S CB 0.488 63.655 63.200 -0.055 0.000 0.819 351 S HN 0.220 nan 8.310 nan 0.000 0.503 352 P HA 0.464 nan 4.420 nan 0.000 0.285 352 P C -1.197 175.802 177.300 -0.502 0.000 1.280 352 P CA -0.752 62.097 63.100 -0.419 0.000 0.862 352 P CB 0.860 32.195 31.700 -0.608 0.000 1.153 353 L N 1.673 122.626 121.223 -0.450 0.000 2.313 353 L HA 0.415 4.756 4.340 0.003 0.000 0.283 353 L C -0.299 176.368 176.870 -0.338 0.000 1.013 353 L CA -0.918 53.773 54.840 -0.247 0.000 0.816 353 L CB 0.777 42.812 42.059 -0.040 0.000 1.236 353 L HN 0.340 nan 8.230 nan 0.000 0.419 354 Y N 1.481 121.775 120.300 -0.010 0.000 2.326 354 Y HA 0.149 4.701 4.550 0.003 0.000 0.337 354 Y C 0.180 176.214 175.900 0.224 0.000 1.023 354 Y CA -0.351 57.754 58.100 0.008 0.000 1.143 354 Y CB 1.164 39.604 38.460 -0.033 0.000 1.183 354 Y HN 0.569 nan 8.280 nan 0.000 0.485 355 W N 1.686 123.051 121.300 0.108 0.000 2.580 355 W HA 0.158 4.819 4.660 0.002 0.000 0.287 355 W C -0.303 176.330 176.519 0.190 0.000 1.175 355 W CA -0.137 57.277 57.345 0.114 0.000 1.409 355 W CB 0.033 29.541 29.460 0.080 0.000 1.101 355 W HN 0.301 nan 8.180 nan 0.000 0.558 356 F N 0.551 120.676 119.950 0.291 0.000 2.605 356 F HA 0.463 4.992 4.527 0.003 0.000 0.320 356 F C -0.356 175.523 175.800 0.130 0.000 1.159 356 F CA -1.548 56.562 58.000 0.184 0.000 0.999 356 F CB 0.696 39.796 39.000 0.168 0.000 1.258 356 F HN -0.370 nan 8.300 nan 0.000 0.464 357 R N 3.189 123.825 120.500 0.228 0.000 2.832 357 R HA 0.759 5.101 4.340 0.003 0.000 0.271 357 R C 0.642 177.107 176.300 0.275 0.000 0.996 357 R CA -0.394 55.842 56.100 0.227 0.000 0.977 357 R CB 1.622 31.934 30.300 0.020 0.000 1.168 357 R HN 0.719 nan 8.270 nan 0.000 0.482 358 A N 0.964 123.913 122.820 0.215 0.000 1.917 358 A HA -0.238 4.084 4.320 0.003 0.000 0.219 358 A C 2.058 179.746 177.584 0.173 0.000 1.182 358 A CA 2.374 54.529 52.037 0.196 0.000 0.633 358 A CB -0.855 18.245 19.000 0.167 0.000 0.819 358 A HN 0.842 nan 8.150 nan 0.000 0.448 359 S N -0.091 115.666 115.700 0.095 0.000 2.400 359 S HA -0.261 4.210 4.470 0.003 0.000 0.232 359 S C 1.829 176.317 174.600 -0.187 0.000 1.025 359 S CA 1.569 59.763 58.200 -0.010 0.000 0.993 359 S CB -0.477 62.732 63.200 0.014 0.000 0.808 359 S HN 0.767 nan 8.310 nan 0.000 0.478 360 E N 1.168 121.311 120.200 -0.095 0.000 2.150 360 E HA -0.121 4.231 4.350 0.003 0.000 0.193 360 E C 1.746 178.310 176.600 -0.061 0.000 0.985 360 E CA 1.408 57.743 56.400 -0.109 0.000 0.814 360 E CB -0.495 28.952 29.700 -0.421 0.000 0.752 360 E HN 0.593 nan 8.360 nan 0.000 0.466 361 T N 0.347 114.918 114.554 0.030 0.000 2.607 361 T HA -0.234 4.118 4.350 0.003 0.000 0.267 361 T C 1.372 175.933 174.700 -0.231 0.000 1.049 361 T CA 2.002 64.085 62.100 -0.030 0.000 1.162 361 T CB -0.681 68.062 68.868 -0.208 0.000 0.863 361 T HN 0.346 nan 8.240 nan 0.000 0.424 362 Y N 0.427 120.585 120.300 -0.236 0.000 2.193 362 Y HA -0.115 4.437 4.550 0.003 0.000 0.285 362 Y C 2.163 177.980 175.900 -0.138 0.000 1.166 362 Y CA 1.026 58.970 58.100 -0.261 0.000 1.181 362 Y CB -0.727 37.538 38.460 -0.324 0.000 0.976 362 Y HN 0.209 nan 8.280 nan 0.000 0.520 363 F N -1.199 118.876 119.950 0.209 0.000 2.325 363 F HA -0.085 4.444 4.527 0.003 0.000 0.299 363 F C 2.061 177.938 175.800 0.128 0.000 1.090 363 F CA 0.486 58.599 58.000 0.190 0.000 1.392 363 F CB -1.150 37.955 39.000 0.175 0.000 1.053 363 F HN 0.031 nan 8.300 nan 0.000 0.521 364 L N -0.295 121.043 121.223 0.192 0.000 2.056 364 L HA -0.185 4.157 4.340 0.003 0.000 0.207 364 L C 2.512 179.408 176.870 0.044 0.000 1.078 364 L CA 1.345 56.255 54.840 0.115 0.000 0.749 364 L CB -0.442 41.675 42.059 0.096 0.000 0.901 364 L HN 0.041 nan 8.230 nan 0.000 0.433 365 K N -0.167 120.191 120.400 -0.069 0.000 1.985 365 K HA -0.175 4.147 4.320 0.003 0.000 0.210 365 K C 2.159 178.711 176.600 -0.080 0.000 1.047 365 K CA 1.466 57.614 56.287 -0.231 0.000 0.932 365 K CB -0.305 31.807 32.500 -0.646 0.000 0.716 365 K HN 0.267 nan 8.250 nan 0.000 0.439 366 A N 1.411 124.278 122.820 0.078 0.000 1.986 366 A HA -0.256 4.066 4.320 0.003 0.000 0.220 366 A C 1.955 179.692 177.584 0.255 0.000 1.171 366 A CA 1.828 54.022 52.037 0.261 0.000 0.640 366 A CB -0.484 18.756 19.000 0.400 0.000 0.811 366 A HN 0.450 nan 8.150 nan 0.000 0.451 367 E N -0.694 119.647 120.200 0.235 0.000 2.274 367 E HA 0.005 4.357 4.350 0.003 0.000 0.194 367 E C 1.938 178.640 176.600 0.169 0.000 0.996 367 E CA 0.696 57.238 56.400 0.237 0.000 0.840 367 E CB -0.121 29.695 29.700 0.194 0.000 0.772 367 E HN 0.604 nan 8.360 nan 0.000 0.491 368 A N 0.805 123.686 122.820 0.102 0.000 1.911 368 A HA 0.217 4.538 4.320 0.003 0.000 0.212 368 A C 2.253 179.884 177.584 0.079 0.000 1.189 368 A CA 0.822 52.881 52.037 0.035 0.000 0.639 368 A CB -0.312 18.691 19.000 0.005 0.000 0.839 368 A HN 0.286 nan 8.150 nan 0.000 0.449 369 A N -0.825 122.064 122.820 0.114 0.000 2.225 369 A HA 0.140 4.462 4.320 0.003 0.000 0.215 369 A C 1.938 179.622 177.584 0.167 0.000 1.164 369 A CA 1.351 53.484 52.037 0.161 0.000 0.710 369 A CB -0.439 18.733 19.000 0.288 0.000 0.780 369 A HN 0.545 nan 8.150 nan 0.000 0.473 370 L N -3.002 118.340 121.223 0.199 0.000 2.356 370 L HA 0.202 4.544 4.340 0.003 0.000 0.193 370 L C 1.758 178.703 176.870 0.125 0.000 1.087 370 L CA 0.622 55.593 54.840 0.218 0.000 0.817 370 L CB 0.060 42.335 42.059 0.360 0.000 1.035 370 L HN 0.379 nan 8.230 nan 0.000 0.482 371 Y N 1.105 121.381 120.300 -0.040 0.000 2.519 371 Y HA 0.082 4.634 4.550 0.003 0.000 0.311 371 Y C 0.202 176.023 175.900 -0.132 0.000 1.207 371 Y CA -0.392 57.622 58.100 -0.142 0.000 1.289 371 Y CB -0.316 37.884 38.460 -0.434 0.000 1.059 371 Y HN 0.248 nan 8.280 nan 0.000 0.507 372 N N 1.262 119.990 118.700 0.046 0.000 2.473 372 N HA -0.212 4.530 4.740 0.003 0.000 0.298 372 N C -0.244 175.269 175.510 0.006 0.000 1.390 372 N CA 1.016 54.083 53.050 0.028 0.000 0.659 372 N CB -0.743 37.754 38.487 0.016 0.000 0.968 372 N HN 0.484 nan 8.380 nan 0.000 0.508 373 L N 1.165 122.394 121.223 0.010 0.000 3.467 373 L HA 0.375 4.717 4.340 0.003 0.000 0.315 373 L C 0.810 177.688 176.870 0.013 0.000 1.184 373 L CA 0.008 54.847 54.840 -0.000 0.000 1.124 373 L CB 0.284 42.330 42.059 -0.021 0.000 1.585 373 L HN 0.543 nan 8.230 nan 0.000 0.617 374 I N -3.414 117.173 120.570 0.029 0.000 3.352 374 I HA 0.885 5.057 4.170 0.003 0.000 0.316 374 I C -0.545 175.622 176.117 0.082 0.000 1.214 374 I CA -0.916 60.407 61.300 0.039 0.000 0.934 374 I CB 1.898 39.901 38.000 0.006 0.000 1.310 374 I HN -0.145 nan 8.210 nan 0.000 0.475 375 G N -0.076 108.790 108.800 0.110 0.000 2.400 375 G HA2 0.758 4.720 3.960 0.003 0.000 0.333 375 G HA3 0.758 4.720 3.960 0.003 0.000 0.333 375 G C -0.385 174.669 174.900 0.256 0.000 1.143 375 G CA -0.583 44.600 45.100 0.139 0.000 0.914 375 G HN 1.558 nan 8.290 nan 0.000 0.480 376 G N 0.335 109.243 108.800 0.180 0.000 2.334 376 G HA2 0.277 4.239 3.960 0.003 0.000 0.566 376 G HA3 0.277 4.239 3.960 0.003 0.000 0.566 376 G C -1.361 173.545 174.900 0.010 0.000 1.413 376 G CA -0.626 44.524 45.100 0.085 0.000 0.993 376 G HN 0.808 nan 8.290 nan 0.000 0.642 377 D N 1.124 121.408 120.400 -0.193 0.000 2.358 377 D HA 0.460 5.102 4.640 0.003 0.000 0.258 377 D C -0.698 175.525 176.300 -0.129 0.000 1.223 377 D CA -1.820 52.093 54.000 -0.144 0.000 0.886 377 D CB 1.550 42.236 40.800 -0.189 0.000 1.120 377 D HN 0.013 nan 8.370 nan 0.000 0.482 378 P HA -0.201 nan 4.420 nan 0.000 0.215 378 P C 1.223 178.317 177.300 -0.343 0.000 1.157 378 P CA 1.485 64.583 63.100 -0.003 0.000 0.874 378 P CB 0.141 31.877 31.700 0.061 0.000 0.790 379 K N -0.412 119.557 120.400 -0.719 0.000 2.089 379 K HA -0.198 4.124 4.320 0.003 0.000 0.210 379 K C 1.784 178.116 176.600 -0.447 0.000 1.048 379 K CA 2.525 58.117 56.287 -1.159 0.000 0.926 379 K CB -0.628 31.282 32.500 -0.982 0.000 0.714 379 K HN 0.244 nan 8.250 nan 0.000 0.448 380 T N -1.310 113.065 114.554 -0.299 0.000 2.809 380 T HA -0.066 4.286 4.350 0.003 0.000 0.260 380 T C 1.788 176.429 174.700 -0.098 0.000 1.039 380 T CA 0.787 62.758 62.100 -0.214 0.000 1.141 380 T CB -0.540 68.152 68.868 -0.294 0.000 0.869 380 T HN 0.066 nan 8.240 nan 0.000 0.437 381 F N 1.324 121.268 119.950 -0.009 0.000 2.091 381 F HA -0.005 4.524 4.527 0.003 0.000 0.299 381 F C 2.399 178.270 175.800 0.119 0.000 1.103 381 F CA 0.504 58.561 58.000 0.095 0.000 1.228 381 F CB -1.283 37.795 39.000 0.129 0.000 0.984 381 F HN 0.190 nan 8.300 nan 0.000 0.477 382 Y N 1.302 121.708 120.300 0.176 0.000 2.053 382 Y HA -0.262 4.290 4.550 0.003 0.000 0.277 382 Y C 2.310 178.331 175.900 0.203 0.000 1.159 382 Y CA 2.165 60.398 58.100 0.220 0.000 1.125 382 Y CB -0.701 37.715 38.460 -0.073 0.000 0.969 382 Y HN 0.130 nan 8.280 nan 0.000 0.492 383 E N -0.344 119.891 120.200 0.058 0.000 2.267 383 E HA -0.279 4.073 4.350 0.003 0.000 0.197 383 E C 2.012 178.518 176.600 -0.157 0.000 0.998 383 E CA 1.252 57.604 56.400 -0.079 0.000 0.830 383 E CB -0.122 29.566 29.700 -0.020 0.000 0.751 383 E HN 0.537 nan 8.360 nan 0.000 0.491 384 Q N 0.467 120.162 119.800 -0.176 0.000 2.033 384 Q HA -0.052 4.290 4.340 0.003 0.000 0.196 384 Q C 2.174 177.812 176.000 -0.603 0.000 0.970 384 Q CA 1.820 57.376 55.803 -0.413 0.000 0.828 384 Q CB -0.768 27.676 28.738 -0.491 0.000 0.895 384 Q HN 0.239 nan 8.270 nan 0.000 0.440 385 G N 0.991 109.456 108.800 -0.558 0.000 2.505 385 G HA2 -0.279 3.683 3.960 0.003 0.000 0.220 385 G HA3 -0.279 3.683 3.960 0.003 0.000 0.220 385 G C 1.473 176.224 174.900 -0.249 0.000 1.145 385 G CA 1.180 45.857 45.100 -0.706 0.000 0.761 385 G HN 0.426 nan 8.290 nan 0.000 0.571 386 I N 0.753 121.351 120.570 0.046 0.000 2.179 386 I HA -0.217 3.955 4.170 0.003 0.000 0.242 386 I C 2.701 178.802 176.117 -0.027 0.000 1.088 386 I CA 1.223 62.598 61.300 0.124 0.000 1.357 386 I CB -0.277 37.698 38.000 -0.043 0.000 1.051 386 I HN 0.203 nan 8.210 nan 0.000 0.409 387 N N 1.356 119.934 118.700 -0.203 0.000 2.166 387 N HA -0.183 4.559 4.740 0.003 0.000 0.186 387 N C 1.860 177.312 175.510 -0.097 0.000 1.019 387 N CA 1.328 54.242 53.050 -0.227 0.000 0.856 387 N CB 0.074 38.414 38.487 -0.245 0.000 0.993 387 N HN 0.202 nan 8.380 nan 0.000 0.426 388 I N 0.679 121.167 120.570 -0.137 0.000 2.202 388 I HA -0.159 4.013 4.170 0.003 0.000 0.242 388 I C 2.489 178.629 176.117 0.039 0.000 1.091 388 I CA 0.751 62.015 61.300 -0.061 0.000 1.368 388 I CB -1.393 36.561 38.000 -0.077 0.000 1.058 388 I HN 0.126 nan 8.210 nan 0.000 0.410 389 S N 0.545 116.296 115.700 0.085 0.000 2.374 389 S HA -0.218 4.254 4.470 0.003 0.000 0.227 389 S C 2.046 176.725 174.600 0.132 0.000 1.037 389 S CA 1.552 59.833 58.200 0.134 0.000 1.024 389 S CB -0.268 63.068 63.200 0.226 0.000 0.861 389 S HN 0.270 nan 8.310 nan 0.000 0.456 390 F N 1.651 121.547 119.950 -0.090 0.000 2.113 390 F HA 0.014 4.543 4.527 0.004 0.000 0.297 390 F C 2.695 178.454 175.800 -0.069 0.000 1.103 390 F CA 1.253 59.189 58.000 -0.108 0.000 1.248 390 F CB -0.949 37.977 39.000 -0.124 0.000 0.999 390 F HN 0.269 nan 8.300 nan 0.000 0.475 391 Q N 0.068 119.956 119.800 0.147 0.000 2.061 391 Q HA -0.239 4.103 4.340 0.003 0.000 0.204 391 Q C 2.142 178.168 176.000 0.043 0.000 0.984 391 Q CA 2.027 57.872 55.803 0.070 0.000 0.846 391 Q CB -0.317 28.445 28.738 0.039 0.000 0.902 391 Q HN 0.514 nan 8.270 nan 0.000 0.421 392 E N 0.156 120.377 120.200 0.035 0.000 2.058 392 E HA -0.215 4.137 4.350 0.003 0.000 0.194 392 E C 2.082 178.685 176.600 0.005 0.000 0.997 392 E CA 0.939 57.347 56.400 0.013 0.000 0.801 392 E CB -0.024 29.665 29.700 -0.017 0.000 0.746 392 E HN 0.321 nan 8.360 nan 0.000 0.450 393 Q N -0.767 119.028 119.800 -0.008 0.000 2.297 393 Q HA -0.028 4.313 4.340 0.003 0.000 0.204 393 Q C 1.526 177.513 176.000 -0.022 0.000 0.962 393 Q CA 1.138 56.933 55.803 -0.013 0.000 0.879 393 Q CB 0.300 28.986 28.738 -0.086 0.000 0.947 393 Q HN 0.501 nan 8.270 nan 0.000 0.462 394 G N 0.559 109.351 108.800 -0.012 0.000 2.132 394 G HA2 -0.239 3.723 3.960 0.003 0.000 0.234 394 G HA3 -0.239 3.723 3.960 0.003 0.000 0.234 394 G C 0.281 175.176 174.900 -0.009 0.000 0.989 394 G CA 0.312 45.413 45.100 0.002 0.000 0.676 394 G HN 0.360 nan 8.290 nan 0.000 0.522 395 V N -1.364 118.524 119.914 -0.043 0.000 2.966 395 V HA 0.988 5.109 4.120 0.003 0.000 0.317 395 V C 0.434 176.594 176.094 0.109 0.000 1.070 395 V CA 0.225 62.495 62.300 -0.050 0.000 1.008 395 V CB 1.722 33.392 31.823 -0.253 0.000 1.070 395 V HN 1.363 nan 8.190 nan 0.000 0.457 396 S N -0.022 115.766 115.700 0.147 0.000 2.810 396 S HA 0.890 5.362 4.470 0.003 0.000 0.315 396 S C 0.693 175.445 174.600 0.254 0.000 1.138 396 S CA -0.233 58.095 58.200 0.212 0.000 0.889 396 S CB 1.121 64.379 63.200 0.098 0.000 1.236 396 S HN 2.744 nan 8.310 nan 0.000 0.548 397 G N -0.596 108.285 108.800 0.136 0.000 2.142 397 G HA2 -0.225 3.737 3.960 0.003 0.000 0.225 397 G HA3 -0.225 3.737 3.960 0.003 0.000 0.225 397 G C 0.529 175.458 174.900 0.048 0.000 1.015 397 G CA 0.188 45.352 45.100 0.107 0.000 0.716 397 G HN 1.482 nan 8.290 nan 0.000 0.508 398 V N -0.198 119.580 119.914 -0.226 0.000 2.594 398 V HA 0.109 4.231 4.120 0.003 0.000 0.253 398 V C 2.829 178.808 176.094 -0.191 0.000 1.069 398 V CA 2.929 64.876 62.300 -0.589 0.000 1.082 398 V CB -0.469 30.807 31.823 -0.912 0.000 0.680 398 V HN 1.358 nan 8.190 nan 0.000 0.469 399 A N -0.001 122.756 122.820 -0.105 0.000 1.841 399 A HA -0.224 4.098 4.320 0.003 0.000 0.216 399 A C 2.380 179.958 177.584 -0.009 0.000 1.199 399 A CA 2.867 54.874 52.037 -0.050 0.000 0.621 399 A CB -1.427 17.554 19.000 -0.033 0.000 0.835 399 A HN 0.554 nan 8.150 nan 0.000 0.445 400 T N -1.575 112.993 114.554 0.023 0.000 2.746 400 T HA -0.199 4.152 4.350 0.003 0.000 0.267 400 T C 1.791 176.520 174.700 0.048 0.000 1.039 400 T CA 1.665 63.788 62.100 0.038 0.000 1.142 400 T CB -0.523 68.384 68.868 0.064 0.000 0.866 400 T HN 0.523 nan 8.240 nan 0.000 0.444 401 Y N 1.808 122.102 120.300 -0.010 0.000 2.165 401 Y HA -0.094 4.458 4.550 0.003 0.000 0.286 401 Y C 1.868 177.750 175.900 -0.029 0.000 1.155 401 Y CA 1.186 59.297 58.100 0.018 0.000 1.164 401 Y CB -0.467 38.047 38.460 0.091 0.000 0.978 401 Y HN 0.130 nan 8.280 nan 0.000 0.513 402 L N -0.611 120.597 121.223 -0.024 0.000 2.551 402 L HA -0.106 4.236 4.340 0.003 0.000 0.228 402 L C 1.757 178.580 176.870 -0.078 0.000 1.153 402 L CA 0.913 55.721 54.840 -0.054 0.000 0.851 402 L CB -0.290 41.772 42.059 0.005 0.000 0.959 402 L HN 0.139 nan 8.230 nan 0.000 0.451 403 S N -0.801 114.845 115.700 -0.090 0.000 2.511 403 S HA 0.146 4.617 4.470 0.003 0.000 0.214 403 S C 1.177 175.714 174.600 -0.106 0.000 0.997 403 S CA -0.015 58.144 58.200 -0.068 0.000 0.908 403 S CB 0.328 63.508 63.200 -0.033 0.000 0.803 403 S HN 0.421 nan 8.310 nan 0.000 0.504 404 G N 2.044 110.732 108.800 -0.188 0.000 2.380 404 G HA2 0.327 4.289 3.960 0.003 0.000 0.242 404 G HA3 0.327 4.289 3.960 0.003 0.000 0.242 404 G C 0.660 175.439 174.900 -0.201 0.000 1.298 404 G CA 0.194 45.175 45.100 -0.199 0.000 0.878 404 G HN 0.354 nan 8.290 nan 0.000 0.542 405 T N -0.430 114.051 114.554 -0.122 0.000 3.043 405 T HA 0.323 4.675 4.350 0.003 0.000 0.272 405 T C 1.190 175.858 174.700 -0.053 0.000 0.990 405 T CA 0.300 62.339 62.100 -0.101 0.000 0.897 405 T CB 0.511 69.341 68.868 -0.062 0.000 1.111 405 T HN 0.746 nan 8.240 nan 0.000 0.529 406 G N 1.735 110.523 108.800 -0.020 0.000 2.441 406 G HA2 0.470 4.431 3.960 0.003 0.000 0.243 406 G HA3 0.470 4.431 3.960 0.003 0.000 0.243 406 G C -0.414 174.577 174.900 0.151 0.000 1.281 406 G CA -0.424 44.704 45.100 0.047 0.000 0.854 406 G HN 0.216 nan 8.290 nan 0.000 0.560 407 K N 1.504 121.971 120.400 0.113 0.000 2.109 407 K HA 0.412 4.734 4.320 0.003 0.000 0.243 407 K C -2.041 174.550 176.600 -0.015 0.000 1.006 407 K CA -1.816 54.560 56.287 0.149 0.000 0.917 407 K CB 0.817 33.351 32.500 0.057 0.000 1.081 407 K HN 0.262 nan 8.250 nan 0.000 0.468 408 P HA 0.005 nan 4.420 nan 0.000 0.271 408 P C -0.747 176.317 177.300 -0.392 0.000 1.220 408 P CA -0.082 62.668 63.100 -0.584 0.000 0.768 408 P CB 0.353 31.414 31.700 -1.066 0.000 0.848 409 T N 2.849 117.151 114.554 -0.420 0.000 2.916 409 T HA 0.312 4.664 4.350 0.003 0.000 0.303 409 T C 1.108 175.712 174.700 -0.160 0.000 1.025 409 T CA 0.402 62.337 62.100 -0.276 0.000 1.142 409 T CB 0.418 69.058 68.868 -0.380 0.000 0.947 409 T HN 0.515 nan 8.240 nan 0.000 0.544 410 G N 1.106 109.898 108.800 -0.014 0.000 2.535 410 G HA2 0.535 4.496 3.960 0.003 0.000 0.303 410 G HA3 0.535 4.496 3.960 0.003 0.000 0.303 410 G C -0.970 174.062 174.900 0.219 0.000 1.237 410 G CA -0.641 44.508 45.100 0.081 0.000 0.986 410 G HN 0.573 nan 8.290 nan 0.000 0.494 411 L N 1.109 122.461 121.223 0.215 0.000 2.371 411 L HA 0.413 4.754 4.340 0.003 0.000 0.262 411 L C 0.836 177.763 176.870 0.095 0.000 1.054 411 L CA -0.389 54.586 54.840 0.226 0.000 0.924 411 L CB 0.549 42.766 42.059 0.264 0.000 1.295 411 L HN 0.600 nan 8.230 nan 0.000 0.441 412 T N 1.606 116.212 114.554 0.087 0.000 2.934 412 T HA 0.695 5.047 4.350 0.003 0.000 0.283 412 T C 1.052 175.767 174.700 0.026 0.000 1.005 412 T CA 0.382 62.499 62.100 0.029 0.000 1.041 412 T CB 1.200 70.082 68.868 0.023 0.000 1.042 412 T HN 0.957 nan 8.240 nan 0.000 0.505 413 G N 2.428 111.227 108.800 -0.001 0.000 2.627 413 G HA2 -0.299 3.663 3.960 0.003 0.000 0.312 413 G HA3 -0.299 3.663 3.960 0.003 0.000 0.312 413 G C 0.702 175.609 174.900 0.012 0.000 1.299 413 G CA 0.804 45.904 45.100 -0.001 0.000 0.989 413 G HN 1.959 nan 8.290 nan 0.000 0.547 414 S N 0.513 116.214 115.700 0.002 0.000 2.526 414 S HA 0.308 4.779 4.470 0.003 0.000 0.247 414 S C 1.158 175.736 174.600 -0.036 0.000 1.076 414 S CA 0.452 58.650 58.200 -0.004 0.000 1.105 414 S CB 0.439 63.624 63.200 -0.025 0.000 0.793 414 S HN 0.537 nan 8.310 nan 0.000 0.458 415 N N 1.204 119.901 118.700 -0.006 0.000 2.409 415 N HA -0.006 4.736 4.740 0.003 0.000 0.179 415 N C -0.218 175.237 175.510 -0.093 0.000 1.032 415 N CA 0.480 53.504 53.050 -0.043 0.000 0.898 415 N CB -0.197 38.305 38.487 0.026 0.000 0.971 415 N HN 0.663 nan 8.380 nan 0.000 0.441 416 Y N 3.652 123.868 120.300 -0.140 0.000 2.584 416 Y HA 0.043 4.595 4.550 0.004 0.000 0.351 416 Y C 1.450 177.152 175.900 -0.330 0.000 1.030 416 Y CA -0.579 57.412 58.100 -0.181 0.000 1.332 416 Y CB 0.274 38.750 38.460 0.026 0.000 1.148 416 Y HN -0.019 nan 8.280 nan 0.000 0.528 417 K N 3.586 123.350 120.400 -1.060 0.000 2.365 417 K HA -0.129 4.193 4.320 0.003 0.000 0.199 417 K C -0.230 175.714 176.600 -1.094 0.000 1.045 417 K CA 1.289 56.855 56.287 -1.203 0.000 0.962 417 K CB -0.155 31.291 32.500 -1.756 0.000 0.759 417 K HN 0.693 nan 8.250 nan 0.000 0.469 418 Y N 1.256 120.985 120.300 -0.950 0.000 2.756 418 Y HA 0.371 4.923 4.550 0.004 0.000 0.300 418 Y C 0.778 176.549 175.900 -0.214 0.000 1.113 418 Y CA -0.483 57.298 58.100 -0.532 0.000 1.291 418 Y CB 0.917 39.111 38.460 -0.444 0.000 1.175 418 Y HN 0.250 nan 8.280 nan 0.000 0.534 419 G N -0.740 108.058 108.800 -0.004 0.000 2.359 419 G HA2 -0.015 3.946 3.960 0.003 0.000 0.314 419 G HA3 -0.015 3.946 3.960 0.003 0.000 0.314 419 G C -1.128 173.973 174.900 0.335 0.000 1.364 419 G CA -1.244 44.000 45.100 0.240 0.000 0.978 419 G HN -0.146 nan 8.290 nan 0.000 0.615 420 T N 1.317 116.020 114.554 0.248 0.000 2.776 420 T HA 0.523 4.874 4.350 0.003 0.000 0.292 420 T C -0.891 173.967 174.700 0.263 0.000 0.921 420 T CA 0.745 62.965 62.100 0.201 0.000 1.038 420 T CB -0.365 68.572 68.868 0.114 0.000 0.910 420 T HN 0.898 nan 8.240 nan 0.000 0.536 421 Y N 3.991 124.351 120.300 0.099 0.000 2.521 421 Y HA 0.464 5.017 4.550 0.004 0.000 0.328 421 Y C -1.611 174.268 175.900 -0.036 0.000 1.151 421 Y CA -1.207 56.876 58.100 -0.029 0.000 1.054 421 Y CB 1.421 39.743 38.460 -0.229 0.000 1.338 421 Y HN 0.728 nan 8.280 nan 0.000 0.453 422 N N 2.908 121.113 118.700 -0.825 0.000 2.636 422 N HA 0.402 5.144 4.740 0.003 0.000 0.261 422 N C -2.421 172.763 175.510 -0.543 0.000 1.195 422 N CA -0.772 51.967 53.050 -0.518 0.000 0.902 422 N CB 1.991 40.360 38.487 -0.195 0.000 1.627 422 N HN 0.778 nan 8.380 nan 0.000 0.491 423 H N 0.143 118.985 119.070 -0.380 0.000 3.087 423 H HA 0.245 4.802 4.556 0.003 0.000 0.348 423 H C -1.812 173.457 175.328 -0.097 0.000 1.092 423 H CA -0.389 55.519 56.048 -0.233 0.000 1.285 423 H CB 1.990 31.633 29.762 -0.198 0.000 1.875 423 H HN 0.752 nan 8.280 nan 0.000 0.512 424 D N 4.818 124.971 120.400 -0.411 0.000 2.422 424 D HA 0.023 4.665 4.640 0.003 0.000 0.227 424 D C 0.837 177.089 176.300 -0.081 0.000 1.190 424 D CA -0.357 53.528 54.000 -0.191 0.000 0.905 424 D CB 0.495 41.169 40.800 -0.210 0.000 1.034 424 D HN 0.427 nan 8.370 nan 0.000 0.507 425 L N 3.518 124.789 121.223 0.081 0.000 2.599 425 L HA 0.022 4.364 4.340 0.003 0.000 0.230 425 L C 1.640 178.479 176.870 -0.052 0.000 1.141 425 L CA 0.748 55.624 54.840 0.059 0.000 0.877 425 L CB -0.276 41.749 42.059 -0.056 0.000 1.009 425 L HN 0.350 nan 8.230 nan 0.000 0.447 426 S N -2.197 113.472 115.700 -0.052 0.000 2.539 426 S HA 0.266 4.738 4.470 0.003 0.000 0.221 426 S C 0.750 175.348 174.600 -0.004 0.000 0.987 426 S CA -0.423 57.755 58.200 -0.037 0.000 0.929 426 S CB -0.426 62.744 63.200 -0.050 0.000 0.832 426 S HN 0.225 nan 8.310 nan 0.000 0.492 427 I N 3.107 123.659 120.570 -0.031 0.000 2.505 427 I HA 0.295 4.467 4.170 0.003 0.000 0.287 427 I C 1.364 177.487 176.117 0.009 0.000 1.104 427 I CA 0.670 61.946 61.300 -0.039 0.000 1.387 427 I CB -0.059 37.880 38.000 -0.103 0.000 1.404 427 I HN 0.487 nan 8.210 nan 0.000 0.528 428 G N 4.306 113.136 108.800 0.050 0.000 2.305 428 G HA2 -0.329 3.632 3.960 0.003 0.000 0.287 428 G HA3 -0.329 3.632 3.960 0.003 0.000 0.287 428 G C -0.138 174.911 174.900 0.247 0.000 1.036 428 G CA 0.047 45.222 45.100 0.124 0.000 0.887 428 G HN 0.714 nan 8.290 nan 0.000 0.505 429 N N -0.959 117.854 118.700 0.188 0.000 2.362 429 N HA 0.659 5.400 4.740 0.003 0.000 0.298 429 N C 0.586 176.163 175.510 0.112 0.000 1.048 429 N CA 0.205 53.392 53.050 0.228 0.000 0.858 429 N CB 1.496 40.127 38.487 0.241 0.000 1.218 429 N HN 0.157 nan 8.380 nan 0.000 0.488 430 T N 0.180 114.766 114.554 0.054 0.000 2.833 430 T HA 0.553 4.904 4.350 0.003 0.000 0.312 430 T C 0.034 174.757 174.700 0.038 0.000 1.085 430 T CA -0.252 61.823 62.100 -0.041 0.000 0.955 430 T CB 0.066 68.810 68.868 -0.206 0.000 1.353 430 T HN 0.636 nan 8.240 nan 0.000 0.544 431 S N -0.604 115.020 115.700 -0.126 0.000 2.740 431 S HA 0.550 5.021 4.470 0.003 0.000 0.300 431 S C -2.336 171.995 174.600 -0.449 0.000 1.147 431 S CA -1.172 56.868 58.200 -0.266 0.000 0.871 431 S CB 1.128 64.206 63.200 -0.203 0.000 1.173 431 S HN 0.416 nan 8.310 nan 0.000 0.510 432 P HA -0.004 nan 4.420 nan 0.000 0.217 432 P C 0.085 177.296 177.300 -0.148 0.000 1.150 432 P CA 0.944 63.741 63.100 -0.504 0.000 0.832 432 P CB -0.006 31.114 31.700 -0.966 0.000 0.787 433 K N -0.186 120.102 120.400 -0.186 0.000 2.448 433 K HA -0.105 4.216 4.320 0.003 0.000 0.278 433 K C 0.671 177.251 176.600 -0.033 0.000 1.009 433 K CA -0.144 56.109 56.287 -0.057 0.000 0.995 433 K CB -0.029 32.416 32.500 -0.093 0.000 0.917 433 K HN 0.133 nan 8.250 nan 0.000 0.481 434 W N 5.147 126.399 121.300 -0.081 0.000 3.047 434 W HA -0.052 4.609 4.660 0.003 0.000 0.250 434 W C -0.180 176.310 176.519 -0.049 0.000 1.314 434 W CA 0.578 57.837 57.345 -0.144 0.000 1.540 434 W CB 0.483 29.913 29.460 -0.051 0.000 1.127 434 W HN 0.747 nan 8.180 nan 0.000 0.679 435 D N -0.334 120.087 120.400 0.035 0.000 2.417 435 D HA -0.040 4.602 4.640 0.003 0.000 0.207 435 D C -0.332 176.059 176.300 0.151 0.000 1.075 435 D CA 0.398 54.508 54.000 0.185 0.000 0.851 435 D CB 0.052 40.949 40.800 0.161 0.000 0.976 435 D HN 0.081 nan 8.370 nan 0.000 0.505 436 D N 0.532 120.867 120.400 -0.108 0.000 2.374 436 D HA -0.022 4.619 4.640 0.003 0.000 0.240 436 D C -1.061 175.076 176.300 -0.272 0.000 1.229 436 D CA -0.112 53.825 54.000 -0.105 0.000 0.895 436 D CB -0.104 40.618 40.800 -0.130 0.000 1.046 436 D HN -0.130 nan 8.370 nan 0.000 0.498 437 Y N 2.452 122.669 120.300 -0.137 0.000 2.385 437 Y HA 0.159 4.711 4.550 0.003 0.000 0.341 437 Y C 1.993 177.840 175.900 -0.089 0.000 0.965 437 Y CA -0.747 57.268 58.100 -0.142 0.000 1.180 437 Y CB 1.292 39.657 38.460 -0.158 0.000 1.139 437 Y HN 0.399 nan 8.280 nan 0.000 0.502 438 T N -0.758 113.789 114.554 -0.012 0.000 2.652 438 T HA -0.004 4.347 4.350 0.003 0.000 0.267 438 T C 1.765 176.489 174.700 0.039 0.000 1.039 438 T CA 1.726 63.831 62.100 0.009 0.000 1.153 438 T CB -0.517 68.352 68.868 0.001 0.000 0.863 438 T HN 1.012 nan 8.240 nan 0.000 0.428 439 G N 1.030 109.863 108.800 0.055 0.000 2.541 439 G HA2 -0.273 3.689 3.960 0.003 0.000 0.201 439 G HA3 -0.273 3.689 3.960 0.003 0.000 0.201 439 G C 0.938 175.869 174.900 0.051 0.000 1.026 439 G CA 0.440 45.571 45.100 0.053 0.000 0.687 439 G HN 0.486 nan 8.290 nan 0.000 0.492 440 N N 0.305 119.040 118.700 0.058 0.000 2.184 440 N HA -0.004 4.738 4.740 0.003 0.000 0.190 440 N C 0.937 176.497 175.510 0.084 0.000 1.011 440 N CA 1.412 54.504 53.050 0.071 0.000 0.867 440 N CB -0.122 38.421 38.487 0.093 0.000 0.993 440 N HN 0.601 nan 8.380 nan 0.000 0.433 441 L N -0.602 120.675 121.223 0.090 0.000 2.322 441 L HA 0.378 4.719 4.340 0.003 0.000 0.269 441 L C 0.221 177.137 176.870 0.078 0.000 1.012 441 L CA -1.103 53.797 54.840 0.101 0.000 0.815 441 L CB 1.660 43.801 42.059 0.136 0.000 1.295 441 L HN -0.015 nan 8.230 nan 0.000 0.438 442 S N -0.166 115.578 115.700 0.074 0.000 2.552 442 S HA -0.034 4.438 4.470 0.003 0.000 0.289 442 S C 0.918 175.549 174.600 0.051 0.000 1.304 442 S CA -0.381 57.847 58.200 0.047 0.000 1.063 442 S CB 0.705 63.930 63.200 0.042 0.000 0.848 442 S HN 0.776 nan 8.310 nan 0.000 0.499 443 K N 1.563 121.968 120.400 0.009 0.000 2.228 443 K HA -0.288 4.034 4.320 0.003 0.000 0.205 443 K C 2.120 178.746 176.600 0.044 0.000 1.045 443 K CA 1.902 58.193 56.287 0.008 0.000 0.931 443 K CB -0.159 32.198 32.500 -0.238 0.000 0.727 443 K HN 0.838 nan 8.250 nan 0.000 0.458 444 Q N 0.027 119.841 119.800 0.023 0.000 2.033 444 Q HA -0.139 4.202 4.340 0.003 0.000 0.196 444 Q C 1.781 177.863 176.000 0.138 0.000 0.970 444 Q CA 1.018 56.844 55.803 0.039 0.000 0.828 444 Q CB 0.111 28.820 28.738 -0.050 0.000 0.895 444 Q HN 0.297 nan 8.270 nan 0.000 0.440 445 E N 0.822 121.119 120.200 0.162 0.000 2.097 445 E HA -0.254 4.098 4.350 0.003 0.000 0.196 445 E C 1.713 178.408 176.600 0.157 0.000 1.000 445 E CA 1.424 57.977 56.400 0.254 0.000 0.804 445 E CB -0.084 29.754 29.700 0.230 0.000 0.740 445 E HN 0.479 nan 8.360 nan 0.000 0.454 446 E N 0.414 120.630 120.200 0.027 0.000 2.152 446 E HA -0.152 4.199 4.350 0.003 0.000 0.192 446 E C 1.934 178.370 176.600 -0.273 0.000 0.983 446 E CA 0.566 56.868 56.400 -0.163 0.000 0.818 446 E CB 0.113 29.732 29.700 -0.134 0.000 0.758 446 E HN 0.259 nan 8.360 nan 0.000 0.467 447 Q N -0.069 119.626 119.800 -0.176 0.000 2.291 447 Q HA -0.129 4.212 4.340 0.003 0.000 0.205 447 Q C 2.014 178.034 176.000 0.033 0.000 0.970 447 Q CA 0.514 56.120 55.803 -0.329 0.000 0.876 447 Q CB 0.128 28.775 28.738 -0.152 0.000 0.935 447 Q HN 0.265 nan 8.270 nan 0.000 0.455 448 L N 0.428 121.739 121.223 0.146 0.000 2.084 448 L HA -0.130 4.212 4.340 0.003 0.000 0.202 448 L C 2.348 179.277 176.870 0.099 0.000 1.074 448 L CA 1.762 56.775 54.840 0.288 0.000 0.757 448 L CB -0.660 41.693 42.059 0.491 0.000 0.918 448 L HN 0.120 nan 8.230 nan 0.000 0.444 449 Q N -0.227 119.423 119.800 -0.249 0.000 2.173 449 Q HA -0.297 4.045 4.340 0.003 0.000 0.208 449 Q C 2.098 177.857 176.000 -0.401 0.000 0.989 449 Q CA 2.222 57.470 55.803 -0.924 0.000 0.872 449 Q CB -0.049 27.717 28.738 -1.619 0.000 0.909 449 Q HN 0.537 nan 8.270 nan 0.000 0.420 450 K N -0.150 120.089 120.400 -0.268 0.000 2.097 450 K HA -0.114 4.208 4.320 0.003 0.000 0.206 450 K C 2.082 178.784 176.600 0.171 0.000 1.049 450 K CA 1.423 57.639 56.287 -0.118 0.000 0.933 450 K CB -0.044 32.267 32.500 -0.315 0.000 0.717 450 K HN 0.324 nan 8.250 nan 0.000 0.442 451 I N 0.799 121.490 120.570 0.202 0.000 2.235 451 I HA -0.223 3.949 4.170 0.003 0.000 0.241 451 I C 2.082 178.259 176.117 0.100 0.000 1.085 451 I CA 0.654 62.149 61.300 0.324 0.000 1.378 451 I CB -0.284 37.951 38.000 0.391 0.000 1.076 451 I HN 0.030 nan 8.210 nan 0.000 0.415 452 I N 1.056 121.700 120.570 0.122 0.000 2.194 452 I HA -0.263 3.908 4.170 0.003 0.000 0.246 452 I C 2.597 178.745 176.117 0.051 0.000 1.093 452 I CA 1.819 63.187 61.300 0.113 0.000 1.355 452 I CB -1.761 36.363 38.000 0.207 0.000 1.046 452 I HN 0.279 nan 8.210 nan 0.000 0.413 453 T N 0.763 115.305 114.554 -0.020 0.000 2.614 453 T HA -0.173 4.178 4.350 0.003 0.000 0.263 453 T C 1.828 176.533 174.700 0.009 0.000 1.055 453 T CA 1.158 63.206 62.100 -0.087 0.000 1.162 453 T CB -0.201 68.587 68.868 -0.133 0.000 0.863 453 T HN 0.277 nan 8.240 nan 0.000 0.414 454 Q N 0.814 120.600 119.800 -0.024 0.000 2.297 454 Q HA -0.072 4.270 4.340 0.003 0.000 0.208 454 Q C 2.162 177.908 176.000 -0.423 0.000 0.981 454 Q CA 1.110 56.826 55.803 -0.144 0.000 0.876 454 Q CB -0.299 28.291 28.738 -0.245 0.000 0.921 454 Q HN 0.512 nan 8.270 nan 0.000 0.446 455 K N -0.175 119.941 120.400 -0.473 0.000 2.062 455 K HA -0.162 4.160 4.320 0.003 0.000 0.205 455 K C 2.034 178.708 176.600 0.123 0.000 1.051 455 K CA 0.737 56.863 56.287 -0.268 0.000 0.941 455 K CB -0.158 32.331 32.500 -0.018 0.000 0.719 455 K HN 0.153 nan 8.250 nan 0.000 0.440 456 Y N 1.334 121.647 120.300 0.022 0.000 2.165 456 Y HA -0.251 4.301 4.550 0.003 0.000 0.286 456 Y C 1.646 177.697 175.900 0.252 0.000 1.155 456 Y CA 1.263 59.452 58.100 0.149 0.000 1.164 456 Y CB -0.066 38.428 38.460 0.056 0.000 0.978 456 Y HN 0.004 nan 8.280 nan 0.000 0.513 457 L N 0.172 121.555 121.223 0.266 0.000 2.093 457 L HA -0.132 4.210 4.340 0.003 0.000 0.208 457 L C 2.668 179.653 176.870 0.191 0.000 1.085 457 L CA 1.870 56.821 54.840 0.185 0.000 0.755 457 L CB -2.236 39.930 42.059 0.178 0.000 0.904 457 L HN 0.456 nan 8.230 nan 0.000 0.435 458 A N -0.810 122.127 122.820 0.196 0.000 1.930 458 A HA -0.052 4.269 4.320 0.003 0.000 0.215 458 A C 2.325 179.975 177.584 0.111 0.000 1.176 458 A CA 0.538 52.706 52.037 0.218 0.000 0.632 458 A CB -0.514 18.719 19.000 0.388 0.000 0.819 458 A HN 0.328 nan 8.150 nan 0.000 0.445 459 L N -1.241 120.058 121.223 0.126 0.000 2.261 459 L HA -0.141 4.201 4.340 0.003 0.000 0.216 459 L C 1.181 178.030 176.870 -0.035 0.000 1.114 459 L CA 0.311 55.196 54.840 0.074 0.000 0.777 459 L CB -0.516 41.647 42.059 0.173 0.000 0.910 459 L HN 0.567 nan 8.230 nan 0.000 0.440 460 Y N 3.012 123.094 120.300 -0.362 0.000 2.712 460 Y HA -0.012 4.539 4.550 0.002 0.000 0.333 460 Y C -1.521 173.997 175.900 -0.636 0.000 1.225 460 Y CA -1.567 56.018 58.100 -0.858 0.000 1.499 460 Y CB 0.535 38.252 38.460 -1.238 0.000 1.288 460 Y HN -0.069 nan 8.280 nan 0.000 0.575 461 P HA 0.015 nan 4.420 nan 0.000 0.241 461 P C -0.787 176.361 177.300 -0.253 0.000 1.783 461 P CA -0.044 62.322 63.100 -1.223 0.000 1.052 461 P CB -0.052 30.885 31.700 -1.272 0.000 1.594 462 N N 1.319 119.996 118.700 -0.038 0.000 2.605 462 N HA 0.102 4.844 4.740 0.003 0.000 0.282 462 N C 1.327 176.989 175.510 0.252 0.000 1.206 462 N CA 0.113 53.239 53.050 0.127 0.000 1.074 462 N CB 0.499 39.047 38.487 0.100 0.000 1.434 462 N HN 0.063 nan 8.380 nan 0.000 0.506 463 A N 3.197 126.158 122.820 0.235 0.000 1.851 463 A HA -0.158 4.164 4.320 0.003 0.000 0.216 463 A C 2.171 179.834 177.584 0.132 0.000 1.195 463 A CA 1.645 53.762 52.037 0.134 0.000 0.622 463 A CB -0.739 18.341 19.000 0.132 0.000 0.831 463 A HN 0.421 nan 8.150 nan 0.000 0.444 464 V N 0.193 120.227 119.914 0.201 0.000 2.324 464 V HA -0.298 3.823 4.120 0.003 0.000 0.250 464 V C 2.622 178.834 176.094 0.198 0.000 1.060 464 V CA 2.630 65.093 62.300 0.273 0.000 1.042 464 V CB -0.908 31.083 31.823 0.280 0.000 0.650 464 V HN 0.726 nan 8.190 nan 0.000 0.450 465 E N 0.718 120.998 120.200 0.133 0.000 2.047 465 E HA -0.150 4.202 4.350 0.003 0.000 0.191 465 E C 2.165 178.812 176.600 0.079 0.000 0.987 465 E CA 1.647 58.090 56.400 0.071 0.000 0.799 465 E CB -0.584 29.150 29.700 0.056 0.000 0.752 465 E HN 0.505 nan 8.360 nan 0.000 0.449 466 A N -0.111 122.771 122.820 0.102 0.000 1.933 466 A HA -0.164 4.158 4.320 0.003 0.000 0.218 466 A C 2.076 179.779 177.584 0.198 0.000 1.175 466 A CA 1.534 53.634 52.037 0.105 0.000 0.628 466 A CB -1.197 17.702 19.000 -0.168 0.000 0.814 466 A HN 0.614 nan 8.150 nan 0.000 0.444 467 W N 1.330 122.616 121.300 -0.023 0.000 2.418 467 W HA -0.074 4.588 4.660 0.005 0.000 0.292 467 W C 2.070 178.652 176.519 0.106 0.000 1.213 467 W CA 1.900 59.279 57.345 0.056 0.000 1.283 467 W CB -0.841 28.640 29.460 0.035 0.000 1.119 467 W HN 0.273 nan 8.180 nan 0.000 0.542 468 T N 0.922 115.471 114.554 -0.007 0.000 2.639 468 T HA -0.190 4.161 4.350 0.003 0.000 0.261 468 T C 1.478 175.990 174.700 -0.314 0.000 1.053 468 T CA 1.731 63.648 62.100 -0.304 0.000 1.158 468 T CB -0.504 68.157 68.868 -0.344 0.000 0.863 468 T HN -0.010 nan 8.240 nan 0.000 0.413 469 E N 0.385 120.483 120.200 -0.171 0.000 2.333 469 E HA -0.141 4.211 4.350 0.003 0.000 0.200 469 E C 1.674 178.260 176.600 -0.024 0.000 1.010 469 E CA 0.921 57.249 56.400 -0.119 0.000 0.841 469 E CB -0.276 29.423 29.700 -0.002 0.000 0.757 469 E HN 0.683 nan 8.360 nan 0.000 0.508 470 Y N 1.061 121.336 120.300 -0.041 0.000 2.201 470 Y HA 0.015 4.567 4.550 0.004 0.000 0.292 470 Y C 2.164 178.048 175.900 -0.027 0.000 1.119 470 Y CA 1.161 59.265 58.100 0.007 0.000 1.127 470 Y CB -0.094 38.431 38.460 0.110 0.000 1.019 470 Y HN -0.181 nan 8.280 nan 0.000 0.514 471 R N 0.188 120.656 120.500 -0.053 0.000 2.303 471 R HA -0.145 4.197 4.340 0.003 0.000 0.225 471 R C 2.221 178.496 176.300 -0.042 0.000 1.114 471 R CA 1.308 57.362 56.100 -0.077 0.000 1.007 471 R CB -0.135 30.195 30.300 0.049 0.000 0.861 471 R HN 0.370 nan 8.270 nan 0.000 0.471 472 R N -0.114 120.309 120.500 -0.130 0.000 2.005 472 R HA -0.048 4.294 4.340 0.003 0.000 0.213 472 R C 2.184 178.314 176.300 -0.284 0.000 1.308 472 R CA 1.671 57.696 56.100 -0.126 0.000 1.022 472 R CB -0.304 29.836 30.300 -0.267 0.000 0.883 472 R HN 0.206 nan 8.270 nan 0.000 0.470 473 T N -2.434 111.939 114.554 -0.302 0.000 3.035 473 T HA 0.102 4.454 4.350 0.003 0.000 0.268 473 T C 1.357 175.596 174.700 -0.768 0.000 1.109 473 T CA 0.927 62.781 62.100 -0.411 0.000 1.119 473 T CB 0.040 68.821 68.868 -0.145 0.000 0.900 473 T HN 0.618 nan 8.240 nan 0.000 0.503 474 G N 0.658 109.012 108.800 -0.744 0.000 2.162 474 G HA2 -0.189 3.773 3.960 0.003 0.000 0.260 474 G HA3 -0.189 3.773 3.960 0.003 0.000 0.260 474 G C -0.169 174.368 174.900 -0.604 0.000 0.976 474 G CA 0.278 44.842 45.100 -0.895 0.000 0.655 474 G HN 0.559 nan 8.290 nan 0.000 0.533 475 F N 1.277 121.115 119.950 -0.188 0.000 2.579 475 F HA 0.684 5.212 4.527 0.003 0.000 0.324 475 F C -1.546 174.322 175.800 0.113 0.000 1.058 475 F CA -2.855 55.111 58.000 -0.057 0.000 0.944 475 F CB 1.703 40.611 39.000 -0.152 0.000 1.245 475 F HN -0.142 nan 8.300 nan 0.000 0.477 476 P HA 0.084 nan 4.420 nan 0.000 0.279 476 P C -1.085 176.350 177.300 0.225 0.000 1.282 476 P CA -0.175 62.906 63.100 -0.031 0.000 0.788 476 P CB 0.689 32.031 31.700 -0.596 0.000 1.139 477 Y N -0.560 119.915 120.300 0.292 0.000 2.377 477 Y HA 0.200 4.752 4.550 0.003 0.000 0.330 477 Y C 0.946 176.986 175.900 0.232 0.000 1.108 477 Y CA 0.173 58.483 58.100 0.351 0.000 1.308 477 Y CB -0.343 38.325 38.460 0.347 0.000 1.216 477 Y HN 0.070 nan 8.280 nan 0.000 0.518 478 L N 3.954 125.365 121.223 0.313 0.000 2.332 478 L HA 0.538 4.880 4.340 0.003 0.000 0.269 478 L C -0.157 176.664 176.870 -0.082 0.000 1.016 478 L CA -1.007 53.870 54.840 0.061 0.000 0.809 478 L CB 1.294 43.270 42.059 -0.137 0.000 1.280 478 L HN 0.436 nan 8.230 nan 0.000 0.447 479 M N 1.772 121.265 119.600 -0.178 0.000 2.233 479 M HA 0.263 4.745 4.480 0.003 0.000 0.355 479 M C -0.093 176.031 176.300 -0.294 0.000 1.191 479 M CA -0.628 54.323 55.300 -0.581 0.000 1.101 479 M CB 1.424 33.937 32.600 -0.145 0.000 1.592 479 M HN 0.475 nan 8.290 nan 0.000 0.461 480 K N 3.695 123.880 120.400 -0.357 0.000 2.527 480 K HA 0.129 4.451 4.320 0.003 0.000 0.278 480 K C -2.517 174.188 176.600 0.175 0.000 0.981 480 K CA -0.963 55.364 56.287 0.066 0.000 1.009 480 K CB -0.290 32.329 32.500 0.199 0.000 0.895 480 K HN 0.289 nan 8.250 nan 0.000 0.493 481 P HA -0.088 nan 4.420 nan 0.000 0.271 481 P C 0.422 177.732 177.300 0.016 0.000 1.226 481 P CA -0.069 63.044 63.100 0.022 0.000 0.765 481 P CB 1.113 32.724 31.700 -0.150 0.000 0.835 482 M N 2.575 122.168 119.600 -0.012 0.000 2.080 482 M HA -0.152 4.330 4.480 0.003 0.000 0.260 482 M C 0.481 176.788 176.300 0.011 0.000 1.068 482 M CA 1.665 56.995 55.300 0.050 0.000 1.109 482 M CB -0.446 32.070 32.600 -0.140 0.000 1.342 482 M HN 0.227 nan 8.290 nan 0.000 0.405 483 D N 1.625 121.994 120.400 -0.052 0.000 2.349 483 D HA -0.034 4.608 4.640 0.003 0.000 0.266 483 D C 0.427 176.599 176.300 -0.213 0.000 1.293 483 D CA 0.546 54.493 54.000 -0.088 0.000 0.926 483 D CB 0.550 41.324 40.800 -0.045 0.000 1.090 483 D HN 0.354 nan 8.370 nan 0.000 0.502 484 E N 2.370 122.475 120.200 -0.158 0.000 2.478 484 E HA -0.063 4.289 4.350 0.003 0.000 0.198 484 E C 1.155 177.625 176.600 -0.217 0.000 1.046 484 E CA 0.349 56.647 56.400 -0.169 0.000 0.870 484 E CB 0.207 29.848 29.700 -0.098 0.000 0.818 484 E HN 0.582 nan 8.360 nan 0.000 0.527 485 A N 0.314 122.973 122.820 -0.269 0.000 2.275 485 A HA 0.322 4.644 4.320 0.003 0.000 0.212 485 A C 1.991 179.402 177.584 -0.287 0.000 1.201 485 A CA 0.649 52.528 52.037 -0.264 0.000 0.843 485 A CB 0.098 18.911 19.000 -0.313 0.000 0.873 485 A HN 0.247 nan 8.150 nan 0.000 0.492 486 A N 1.327 123.891 122.820 -0.425 0.000 1.854 486 A HA 0.061 4.382 4.320 0.003 0.000 0.214 486 A C 0.097 177.471 177.584 -0.351 0.000 1.192 486 A CA 1.534 53.226 52.037 -0.574 0.000 0.611 486 A CB -1.469 16.699 19.000 -1.386 0.000 0.832 486 A HN 0.379 nan 8.150 nan 0.000 0.442 487 P HA -0.149 nan 4.420 nan 0.000 0.217 487 P C 1.535 178.880 177.300 0.075 0.000 1.151 487 P CA 1.901 65.013 63.100 0.020 0.000 0.849 487 P CB -0.300 31.375 31.700 -0.041 0.000 0.787 488 G N -0.840 107.941 108.800 -0.033 0.000 2.598 488 G HA2 -0.175 3.786 3.960 0.003 0.000 0.215 488 G HA3 -0.175 3.786 3.960 0.003 0.000 0.215 488 G C 1.501 176.389 174.900 -0.020 0.000 1.131 488 G CA 0.094 45.180 45.100 -0.024 0.000 0.785 488 G HN 0.256 nan 8.290 nan 0.000 0.539 489 R N 0.061 120.549 120.500 -0.019 0.000 2.161 489 R HA 0.114 4.456 4.340 0.003 0.000 0.213 489 R C 2.292 178.562 176.300 -0.049 0.000 1.055 489 R CA 1.001 57.076 56.100 -0.041 0.000 0.996 489 R CB -0.196 30.068 30.300 -0.060 0.000 0.901 489 R HN 0.652 nan 8.270 nan 0.000 0.456 490 I N -3.533 117.039 120.570 0.003 0.000 3.860 490 I HA 0.364 4.536 4.170 0.003 0.000 0.319 490 I C 0.648 176.786 176.117 0.034 0.000 1.279 490 I CA 0.506 61.800 61.300 -0.010 0.000 1.220 490 I CB 0.596 38.595 38.000 -0.002 0.000 1.027 490 I HN 0.136 nan 8.210 nan 0.000 0.428 491 G N 1.693 110.516 108.800 0.038 0.000 2.164 491 G HA2 0.001 3.963 3.960 0.003 0.000 0.212 491 G HA3 0.001 3.963 3.960 0.003 0.000 0.212 491 G C -0.015 174.911 174.900 0.044 0.000 1.031 491 G CA -0.016 45.103 45.100 0.031 0.000 0.730 491 G HN 0.953 nan 8.290 nan 0.000 0.501 492 A N -0.718 122.145 122.820 0.072 0.000 2.437 492 A HA 1.007 5.329 4.320 0.003 0.000 0.288 492 A C 0.415 178.039 177.584 0.067 0.000 1.201 492 A CA 0.424 52.509 52.037 0.080 0.000 0.795 492 A CB 1.244 20.321 19.000 0.128 0.000 1.359 492 A HN 1.917 nan 8.150 nan 0.000 0.435 493 S N -0.642 115.095 115.700 0.061 0.000 2.565 493 S HA 0.491 4.963 4.470 0.003 0.000 0.290 493 S C 0.527 175.157 174.600 0.050 0.000 1.150 493 S CA -0.501 57.722 58.200 0.038 0.000 1.058 493 S CB 0.625 63.841 63.200 0.026 0.000 1.032 493 S HN 0.470 nan 8.310 nan 0.000 0.510 494 I N 1.584 122.162 120.570 0.013 0.000 2.208 494 I HA -0.117 4.055 4.170 0.003 0.000 0.245 494 I C 2.647 178.788 176.117 0.040 0.000 1.097 494 I CA 1.194 62.497 61.300 0.005 0.000 1.363 494 I CB -0.926 37.056 38.000 -0.031 0.000 1.051 494 I HN 0.721 nan 8.210 nan 0.000 0.413 495 E N 0.946 121.163 120.200 0.029 0.000 2.217 495 E HA -0.283 4.069 4.350 0.003 0.000 0.219 495 E C 1.342 177.974 176.600 0.053 0.000 1.070 495 E CA 2.248 58.667 56.400 0.032 0.000 0.889 495 E CB -0.194 29.519 29.700 0.022 0.000 0.768 495 E HN 0.633 nan 8.360 nan 0.000 0.465 496 D N -1.272 119.172 120.400 0.073 0.000 3.206 496 D HA 0.014 4.656 4.640 0.003 0.000 0.267 496 D C 0.610 177.000 176.300 0.150 0.000 1.506 496 D CA -0.232 53.825 54.000 0.096 0.000 1.173 496 D CB -0.846 39.999 40.800 0.075 0.000 1.141 496 D HN 0.026 nan 8.370 nan 0.000 0.350 497 C N 3.627 123.029 119.300 0.169 0.000 1.764 497 C HA -0.066 4.396 4.460 0.003 0.000 0.445 497 C C 1.918 177.124 174.990 0.361 0.000 1.474 497 C CA 0.211 59.385 59.018 0.260 0.000 1.548 497 C CB -1.043 26.873 27.740 0.292 0.000 2.877 497 C HN 0.190 nan 8.230 nan 0.000 0.612 498 R N 2.546 123.269 120.500 0.372 0.000 2.105 498 R HA 0.122 4.464 4.340 0.003 0.000 0.214 498 R C 0.663 177.291 176.300 0.548 0.000 1.091 498 R CA 1.007 57.333 56.100 0.377 0.000 1.007 498 R CB -0.449 30.020 30.300 0.282 0.000 0.912 498 R HN 0.696 nan 8.270 nan 0.000 0.450 499 V N -1.567 118.572 119.914 0.375 0.000 3.040 499 V HA 0.616 4.738 4.120 0.003 0.000 0.312 499 V C -2.849 173.068 176.094 -0.295 0.000 1.115 499 V CA -3.075 59.233 62.300 0.014 0.000 0.998 499 V CB 2.513 34.471 31.823 0.226 0.000 1.042 499 V HN -0.137 nan 8.190 nan 0.000 0.433 500 P HA 0.311 nan 4.420 nan 0.000 0.271 500 P C 0.269 177.624 177.300 0.092 0.000 1.218 500 P CA -0.059 62.773 63.100 -0.446 0.000 0.780 500 P CB 0.653 32.033 31.700 -0.533 0.000 0.901 501 E N 2.046 122.263 120.200 0.027 0.000 2.158 501 E HA -0.054 4.298 4.350 0.003 0.000 0.191 501 E C 0.834 177.345 176.600 -0.149 0.000 0.982 501 E CA 1.156 57.524 56.400 -0.052 0.000 0.823 501 E CB 0.122 29.777 29.700 -0.074 0.000 0.766 501 E HN 0.566 nan 8.360 nan 0.000 0.468 502 R N -1.960 118.533 120.500 -0.011 0.000 2.826 502 R HA 0.378 4.719 4.340 0.003 0.000 0.269 502 R C -1.124 175.235 176.300 0.099 0.000 1.031 502 R CA -0.755 55.286 56.100 -0.098 0.000 0.900 502 R CB 0.386 30.568 30.300 -0.197 0.000 1.318 502 R HN -0.245 nan 8.270 nan 0.000 0.447 503 F N 1.612 121.254 119.950 -0.514 0.000 2.421 503 F HA 0.508 5.037 4.527 0.003 0.000 0.337 503 F C 0.622 176.019 175.800 -0.671 0.000 1.105 503 F CA -1.400 56.064 58.000 -0.893 0.000 1.049 503 F CB 1.740 39.947 39.000 -1.321 0.000 1.139 503 F HN 0.515 nan 8.300 nan 0.000 0.479 504 R N 1.444 121.807 120.500 -0.229 0.000 2.549 504 R HA 0.610 4.952 4.340 0.003 0.000 0.267 504 R C -1.380 174.900 176.300 -0.033 0.000 1.045 504 R CA -0.508 55.547 56.100 -0.075 0.000 1.115 504 R CB 0.535 30.904 30.300 0.115 0.000 1.121 504 R HN 0.248 nan 8.270 nan 0.000 0.543 505 F N 0.608 120.706 119.950 0.246 0.000 2.384 505 F HA 0.326 4.855 4.527 0.003 0.000 0.338 505 F C 0.766 176.679 175.800 0.188 0.000 1.103 505 F CA -0.494 57.662 58.000 0.260 0.000 1.157 505 F CB 1.293 40.392 39.000 0.165 0.000 1.167 505 F HN 0.760 nan 8.300 nan 0.000 0.529 506 A N 5.851 128.889 122.820 0.364 0.000 2.526 506 A HA 0.160 4.481 4.320 0.003 0.000 0.267 506 A C -1.590 176.122 177.584 0.213 0.000 1.095 506 A CA -0.960 51.213 52.037 0.227 0.000 0.775 506 A CB -0.484 18.631 19.000 0.193 0.000 1.036 506 A HN 0.628 nan 8.150 nan 0.000 0.510 507 P HA -0.276 nan 4.420 nan 0.000 0.218 507 P C 1.818 179.161 177.300 0.073 0.000 1.152 507 P CA 2.382 65.435 63.100 -0.078 0.000 0.857 507 P CB -0.124 31.496 31.700 -0.133 0.000 0.787 508 T N -2.948 111.661 114.554 0.092 0.000 2.803 508 T HA -0.155 4.196 4.350 0.003 0.000 0.269 508 T C 1.887 176.657 174.700 0.116 0.000 1.052 508 T CA 1.292 63.448 62.100 0.092 0.000 1.136 508 T CB -1.274 67.638 68.868 0.074 0.000 0.864 508 T HN 0.061 nan 8.240 nan 0.000 0.467 509 A N 0.301 123.199 122.820 0.130 0.000 2.076 509 A HA -0.002 4.320 4.320 0.003 0.000 0.220 509 A C 2.042 179.630 177.584 0.007 0.000 1.160 509 A CA 1.121 53.176 52.037 0.029 0.000 0.653 509 A CB -1.149 17.804 19.000 -0.080 0.000 0.801 509 A HN 0.597 nan 8.150 nan 0.000 0.455 510 Y N 0.599 120.842 120.300 -0.094 0.000 2.274 510 Y HA -0.186 4.366 4.550 0.003 0.000 0.290 510 Y C 2.126 177.989 175.900 -0.061 0.000 1.145 510 Y CA 1.565 59.607 58.100 -0.097 0.000 1.203 510 Y CB -0.697 37.718 38.460 -0.074 0.000 0.984 510 Y HN 0.533 nan 8.280 nan 0.000 0.533 511 N N -1.201 117.568 118.700 0.114 0.000 2.459 511 N HA -0.107 4.635 4.740 0.003 0.000 0.181 511 N C 1.624 177.149 175.510 0.025 0.000 1.046 511 N CA 0.897 53.983 53.050 0.060 0.000 0.904 511 N CB -0.044 38.476 38.487 0.054 0.000 0.964 511 N HN 0.144 nan 8.380 nan 0.000 0.444 512 S N 0.384 116.088 115.700 0.006 0.000 2.370 512 S HA -0.008 4.464 4.470 0.003 0.000 0.214 512 S C 0.706 175.288 174.600 -0.030 0.000 1.033 512 S CA 0.141 58.336 58.200 -0.007 0.000 0.941 512 S CB -0.065 63.130 63.200 -0.007 0.000 0.886 512 S HN 0.257 nan 8.310 nan 0.000 0.521 513 N N 2.737 121.394 118.700 -0.071 0.000 2.558 513 N HA 0.214 4.956 4.740 0.003 0.000 0.233 513 N C -2.199 173.239 175.510 -0.120 0.000 1.038 513 N CA -2.035 50.965 53.050 -0.083 0.000 0.934 513 N CB 1.312 39.749 38.487 -0.083 0.000 1.175 513 N HN 0.078 nan 8.380 nan 0.000 0.512 514 P HA -0.109 nan 4.420 nan 0.000 0.224 514 P C 0.291 177.527 177.300 -0.107 0.000 1.142 514 P CA 0.871 63.925 63.100 -0.076 0.000 0.778 514 P CB 0.430 32.108 31.700 -0.037 0.000 0.764 515 N N -0.637 117.999 118.700 -0.105 0.000 2.521 515 N HA 0.082 4.824 4.740 0.003 0.000 0.188 515 N C 1.467 176.861 175.510 -0.193 0.000 1.146 515 N CA 0.530 53.524 53.050 -0.092 0.000 0.893 515 N CB -0.196 38.276 38.487 -0.025 0.000 0.975 515 N HN 0.348 nan 8.380 nan 0.000 0.451 516 M N -0.334 119.034 119.600 -0.386 0.000 2.541 516 M HA 0.117 4.599 4.480 0.003 0.000 0.252 516 M C 1.871 177.761 176.300 -0.684 0.000 1.125 516 M CA 0.149 54.975 55.300 -0.790 0.000 1.091 516 M CB 0.149 32.006 32.600 -1.238 0.000 1.420 516 M HN 0.021 nan 8.290 nan 0.000 0.486 517 A N 0.873 123.496 122.820 -0.329 0.000 2.172 517 A HA -0.144 4.178 4.320 0.003 0.000 0.216 517 A C 1.932 179.475 177.584 -0.067 0.000 1.154 517 A CA 1.363 53.354 52.037 -0.077 0.000 0.701 517 A CB -0.645 18.350 19.000 -0.009 0.000 0.789 517 A HN 0.640 nan 8.150 nan 0.000 0.465 518 E N 0.138 120.254 120.200 -0.140 0.000 2.474 518 E HA -0.035 4.317 4.350 0.003 0.000 0.194 518 E C 1.229 177.762 176.600 -0.113 0.000 1.041 518 E CA 0.098 56.440 56.400 -0.096 0.000 0.874 518 E CB -0.115 29.536 29.700 -0.081 0.000 0.914 518 E HN 0.451 nan 8.360 nan 0.000 0.498 519 I N 1.795 122.247 120.570 -0.198 0.000 2.118 519 I HA -0.182 3.989 4.170 0.003 0.000 0.241 519 I C -0.497 175.600 176.117 -0.033 0.000 1.070 519 I CA 1.257 62.451 61.300 -0.177 0.000 1.327 519 I CB -2.363 35.482 38.000 -0.258 0.000 1.034 519 I HN 0.151 nan 8.210 nan 0.000 0.405 520 P HA -0.118 nan 4.420 nan 0.000 0.216 520 P C 1.757 179.060 177.300 0.006 0.000 1.150 520 P CA 1.787 64.906 63.100 0.031 0.000 0.843 520 P CB -0.158 31.569 31.700 0.045 0.000 0.787 521 T N -0.357 114.192 114.554 -0.008 0.000 2.674 521 T HA -0.108 4.244 4.350 0.003 0.000 0.265 521 T C 1.771 176.460 174.700 -0.020 0.000 1.039 521 T CA 1.145 63.236 62.100 -0.013 0.000 1.150 521 T CB -1.031 67.825 68.868 -0.019 0.000 0.864 521 T HN 0.073 nan 8.240 nan 0.000 0.427 522 L N 0.288 121.493 121.223 -0.030 0.000 2.083 522 L HA -0.026 4.316 4.340 0.003 0.000 0.209 522 L C 2.524 179.377 176.870 -0.028 0.000 1.083 522 L CA 0.985 55.804 54.840 -0.035 0.000 0.752 522 L CB -0.622 41.413 42.059 -0.039 0.000 0.899 522 L HN 0.237 nan 8.230 nan 0.000 0.433 523 L N -0.479 120.736 121.223 -0.013 0.000 2.005 523 L HA -0.054 4.288 4.340 0.003 0.000 0.207 523 L C 1.470 178.329 176.870 -0.017 0.000 1.072 523 L CA 1.229 56.062 54.840 -0.011 0.000 0.744 523 L CB -0.627 41.437 42.059 0.009 0.000 0.895 523 L HN 0.519 nan 8.230 nan 0.000 0.433 524 G N -0.735 108.059 108.800 -0.010 0.000 2.145 524 G HA2 0.062 4.023 3.960 0.003 0.000 0.176 524 G HA3 0.062 4.023 3.960 0.003 0.000 0.176 524 G C 0.178 175.072 174.900 -0.009 0.000 1.013 524 G CA -0.182 44.913 45.100 -0.008 0.000 0.689 524 G HN 0.793 nan 8.290 nan 0.000 0.506 525 G N -1.822 106.976 108.800 -0.004 0.000 2.317 525 G HA2 0.700 4.662 3.960 0.003 0.000 0.293 525 G HA3 0.700 4.662 3.960 0.003 0.000 0.293 525 G C 0.295 175.201 174.900 0.011 0.000 1.287 525 G CA 0.558 45.658 45.100 -0.001 0.000 0.850 525 G HN 1.653 nan 8.290 nan 0.000 0.515 526 G N -1.464 107.344 108.800 0.013 0.000 2.606 526 G HA2 0.527 4.489 3.960 0.003 0.000 0.252 526 G HA3 0.527 4.489 3.960 0.003 0.000 0.252 526 G C 0.327 175.252 174.900 0.042 0.000 1.206 526 G CA 0.814 45.929 45.100 0.025 0.000 0.861 526 G HN 1.405 nan 8.290 nan 0.000 0.561 527 D N 0.507 120.947 120.400 0.067 0.000 2.608 527 D HA 0.450 5.091 4.640 0.003 0.000 0.224 527 D C 0.593 176.941 176.300 0.081 0.000 1.123 527 D CA 0.111 54.174 54.000 0.106 0.000 1.030 527 D CB -0.742 nan 40.800 nan 0.000 1.093 527 D HN 0.693 nan 8.370 nan 0.000 0.497 528 I N -4.234 116.375 120.570 0.064 0.000 3.074 528 I HA 0.754 4.926 4.170 0.003 0.000 0.310 528 I C 1.476 177.653 176.117 0.099 0.000 1.153 528 I CA -1.278 60.072 61.300 0.082 0.000 0.993 528 I CB 2.048 40.080 38.000 0.053 0.000 1.237 528 I HN 0.010 nan 8.210 nan 0.000 0.443 529 G N 1.469 110.374 108.800 0.175 0.000 2.498 529 G HA2 -0.049 3.913 3.960 0.003 0.000 0.219 529 G HA3 -0.049 3.913 3.960 0.003 0.000 0.219 529 G C 1.243 176.193 174.900 0.084 0.000 1.119 529 G CA 0.933 46.167 45.100 0.224 0.000 0.766 529 G HN 0.886 nan 8.290 nan 0.000 0.552 530 A N 0.106 122.958 122.820 0.054 0.000 1.898 530 A HA 0.174 4.496 4.320 0.003 0.000 0.214 530 A C 1.608 179.192 177.584 -0.000 0.000 1.183 530 A CA 1.031 53.087 52.037 0.031 0.000 0.622 530 A CB -0.552 18.470 19.000 0.037 0.000 0.824 530 A HN 0.205 nan 8.150 nan 0.000 0.444 531 T N 2.644 117.194 114.554 -0.008 0.000 2.792 531 T HA 0.154 4.506 4.350 0.003 0.000 0.286 531 T C 0.245 174.894 174.700 -0.085 0.000 0.970 531 T CA 0.398 62.476 62.100 -0.037 0.000 1.187 531 T CB -0.021 68.832 68.868 -0.027 0.000 0.915 531 T HN 0.354 nan 8.240 nan 0.000 0.529 532 K N 2.741 123.078 120.400 -0.106 0.000 2.230 532 K HA 0.323 4.645 4.320 0.003 0.000 0.253 532 K C 0.509 176.956 176.600 -0.255 0.000 1.008 532 K CA -0.448 55.733 56.287 -0.177 0.000 0.910 532 K CB 0.541 32.948 32.500 -0.156 0.000 0.994 532 K HN 0.451 nan 8.250 nan 0.000 0.495 533 L N 0.158 121.115 121.223 -0.443 0.000 2.472 533 L HA 0.152 4.494 4.340 0.003 0.000 0.256 533 L C 1.345 177.908 176.870 -0.512 0.000 1.111 533 L CA -0.491 53.984 54.840 -0.607 0.000 0.800 533 L CB 0.106 41.436 42.059 -1.214 0.000 1.286 533 L HN 0.795 nan 8.230 nan 0.000 0.479 534 W N 0.756 121.645 121.300 -0.685 0.000 2.402 534 W HA -0.118 4.543 4.660 0.003 0.000 0.286 534 W C 1.752 178.059 176.519 -0.353 0.000 1.221 534 W CA 0.547 57.626 57.345 -0.443 0.000 1.257 534 W CB -0.028 29.235 29.460 -0.328 0.000 1.120 534 W HN 0.502 nan 8.180 nan 0.000 0.551 535 W N 0.398 121.431 121.300 -0.445 0.000 3.330 535 W HA 0.427 5.089 4.660 0.003 0.000 0.348 535 W C -0.253 176.015 176.519 -0.419 0.000 1.205 535 W CA -0.487 56.468 57.345 -0.650 0.000 1.841 535 W CB -1.268 27.831 29.460 -0.601 0.000 1.084 535 W HN -0.402 nan 8.180 nan 0.000 0.665 536 V N 4.931 124.766 119.914 -0.131 0.000 2.324 536 V HA -0.057 4.065 4.120 0.003 0.000 0.244 536 V C 1.305 177.289 176.094 -0.184 0.000 1.144 536 V CA -0.173 62.068 62.300 -0.098 0.000 1.158 536 V CB -1.249 30.455 31.823 -0.199 0.000 1.254 536 V HN 0.212 nan 8.190 nan 0.000 0.492 537 R N 3.545 123.912 120.500 -0.221 0.000 2.538 537 R HA 0.039 4.381 4.340 0.003 0.000 0.273 537 R C 0.560 176.674 176.300 -0.312 0.000 0.967 537 R CA 0.421 56.315 56.100 -0.344 0.000 1.101 537 R CB 0.148 29.998 30.300 -0.750 0.000 0.908 537 R HN 0.666 nan 8.270 nan 0.000 0.411 538 S N 3.013 118.567 115.700 -0.243 0.000 2.568 538 S HA -0.001 4.470 4.470 0.003 0.000 0.282 538 S C -0.128 174.355 174.600 -0.195 0.000 1.338 538 S CA -0.336 57.759 58.200 -0.176 0.000 1.045 538 S CB 0.390 63.523 63.200 -0.110 0.000 0.873 538 S HN 0.888 nan 8.310 nan 0.000 0.516 539 N N 0.787 119.400 118.700 -0.145 0.000 2.648 539 N HA -0.168 4.573 4.740 0.003 0.000 0.265 539 N C -0.426 174.973 175.510 -0.184 0.000 1.100 539 N CA 0.616 53.590 53.050 -0.128 0.000 0.715 539 N CB -0.828 37.602 38.487 -0.095 0.000 0.881 539 N HN 0.820 nan 8.380 nan 0.000 0.548 540 R N 1.437 121.819 120.500 -0.196 0.000 2.248 540 R HA 0.232 4.574 4.340 0.003 0.000 0.328 540 R C -2.107 174.070 176.300 -0.205 0.000 1.067 540 R CA -1.067 54.874 56.100 -0.265 0.000 0.924 540 R CB 0.503 30.646 30.300 -0.262 0.000 1.013 540 R HN -0.018 nan 8.270 nan 0.000 0.454 541 P HA -0.045 nan 4.420 nan 0.000 0.261 541 P C -1.238 176.093 177.300 0.051 0.000 1.183 541 P CA 0.527 63.562 63.100 -0.107 0.000 0.761 541 P CB 0.504 32.053 31.700 -0.250 0.000 0.785 542 K N 2.343 122.841 120.400 0.164 0.000 2.376 542 K HA 0.234 4.556 4.320 0.003 0.000 0.257 542 K C -0.212 176.486 176.600 0.164 0.000 0.939 542 K CA -0.834 55.570 56.287 0.195 0.000 0.809 542 K CB 1.781 34.334 32.500 0.088 0.000 1.121 542 K HN 0.412 nan 8.250 nan 0.000 0.425 543 Q N 3.478 123.220 119.800 -0.096 0.000 2.315 543 Q HA 0.061 4.403 4.340 0.003 0.000 0.289 543 Q C -2.100 173.778 176.000 -0.203 0.000 1.044 543 Q CA -0.982 54.453 55.803 -0.613 0.000 0.920 543 Q CB 0.402 28.385 28.738 -1.258 0.000 1.214 543 Q HN 0.240 nan 8.270 nan 0.000 0.392 544 P HA 0.032 nan 4.420 nan 0.000 0.272 544 P C -0.801 176.443 177.300 -0.094 0.000 1.254 544 P CA -0.279 62.782 63.100 -0.066 0.000 0.795 544 P CB 0.577 32.259 31.700 -0.030 0.000 1.022 545 N N 0.000 118.659 118.700 -0.068 0.000 1.763 545 N HA 0.000 4.742 4.740 0.003 0.000 0.220 545 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 545 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 545 N HN 0.000 nan 8.380 nan 0.000 0.667