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 2aaf_1_D DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVMVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKMRER GIDVLEMHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKMYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPMYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVMPIGNGV VLIGMGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKSRA AMALDTVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGX XXXXXXREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE XMTCPIVRDP IDY 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.691 174.700 -0.015 0.000 1.109 6 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 6 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 7 K N 2.408 122.820 120.400 0.020 0.000 2.127 7 K HA 0.776 5.095 4.320 -0.002 0.000 0.240 7 K C 0.270 176.904 176.600 0.058 0.000 1.024 7 K CA -1.057 55.259 56.287 0.047 0.000 0.918 7 K CB 0.330 32.883 32.500 0.090 0.000 1.108 7 K HN 0.681 nan 8.250 nan 0.000 0.485 8 L N 0.544 121.807 121.223 0.066 0.000 2.426 8 L HA 0.542 4.881 4.340 -0.002 0.000 0.271 8 L C 0.539 177.511 176.870 0.169 0.000 1.169 8 L CA -0.036 54.797 54.840 -0.011 0.000 0.836 8 L CB 0.418 42.368 42.059 -0.182 0.000 1.112 8 L HN 0.818 nan 8.230 nan 0.000 0.465 9 G N 1.641 110.533 108.800 0.154 0.000 2.238 9 G HA2 0.308 4.267 3.960 -0.002 0.000 0.276 9 G HA3 0.308 4.267 3.960 -0.002 0.000 0.276 9 G C -1.660 173.381 174.900 0.235 0.000 1.744 9 G CA -0.797 44.477 45.100 0.289 0.000 0.912 9 G HN 0.314 nan 8.290 nan 0.000 0.744 10 V N 3.295 123.288 119.914 0.132 0.000 2.370 10 V HA 0.460 4.579 4.120 -0.002 0.000 0.279 10 V C 0.460 176.518 176.094 -0.060 0.000 1.029 10 V CA -0.615 61.752 62.300 0.111 0.000 0.870 10 V CB 1.295 33.185 31.823 0.112 0.000 0.984 10 V HN 0.861 nan 8.190 nan 0.000 0.451 11 H N 2.848 121.992 119.070 0.124 0.000 2.592 11 H HA 0.380 4.935 4.556 -0.002 0.000 0.279 11 H C 0.581 175.998 175.328 0.148 0.000 1.089 11 H CA 0.475 56.662 56.048 0.232 0.000 1.150 11 H CB 1.051 30.961 29.762 0.248 0.000 1.575 11 H HN 0.740 nan 8.280 nan 0.000 0.547 12 S N -0.644 115.124 115.700 0.114 0.000 2.656 12 S HA 0.109 4.577 4.470 -0.002 0.000 0.265 12 S C -0.042 174.533 174.600 -0.042 0.000 1.110 12 S CA -0.824 57.383 58.200 0.011 0.000 0.821 12 S CB 2.240 65.446 63.200 0.011 0.000 1.099 12 S HN 0.010 nan 8.310 nan 0.000 0.471 13 E N 0.066 120.179 120.200 -0.145 0.000 2.290 13 E HA 0.299 4.648 4.350 -0.002 0.000 0.197 13 E C 1.754 178.339 176.600 -0.025 0.000 0.948 13 E CA 1.078 57.440 56.400 -0.065 0.000 0.895 13 E CB 0.363 30.001 29.700 -0.103 0.000 0.865 13 E HN 0.719 nan 8.360 nan 0.000 0.486 14 A N 1.058 123.818 122.820 -0.100 0.000 2.115 14 A HA 0.311 4.630 4.320 -0.002 0.000 0.211 14 A C 1.467 179.036 177.584 -0.024 0.000 1.169 14 A CA 0.640 52.660 52.037 -0.028 0.000 0.787 14 A CB -0.208 18.779 19.000 -0.022 0.000 0.858 14 A HN 0.163 nan 8.150 nan 0.000 0.474 15 G N -0.124 108.649 108.800 -0.043 0.000 2.712 15 G HA2 0.260 4.218 3.960 -0.002 0.000 0.258 15 G HA3 0.260 4.218 3.960 -0.002 0.000 0.258 15 G C 0.070 174.931 174.900 -0.065 0.000 1.241 15 G CA -0.522 44.541 45.100 -0.062 0.000 0.923 15 G HN 0.247 nan 8.290 nan 0.000 0.548 16 K N -0.413 119.922 120.400 -0.109 0.000 2.484 16 K HA 0.023 4.342 4.320 -0.002 0.000 0.280 16 K C -0.474 176.080 176.600 -0.077 0.000 1.013 16 K CA -0.283 55.945 56.287 -0.099 0.000 1.029 16 K CB 0.632 33.045 32.500 -0.146 0.000 0.902 16 K HN 0.209 nan 8.250 nan 0.000 0.481 17 L N 5.429 126.615 121.223 -0.061 0.000 2.260 17 L HA 0.200 4.538 4.340 -0.002 0.000 0.289 17 L C 1.050 177.875 176.870 -0.074 0.000 1.057 17 L CA 0.507 55.312 54.840 -0.058 0.000 0.811 17 L CB 0.851 42.882 42.059 -0.048 0.000 1.184 17 L HN 0.620 nan 8.230 nan 0.000 0.429 18 R N 2.794 123.247 120.500 -0.080 0.000 2.221 18 R HA 0.244 4.583 4.340 -0.002 0.000 0.195 18 R C -0.162 176.074 176.300 -0.107 0.000 0.956 18 R CA 0.170 56.215 56.100 -0.091 0.000 1.064 18 R CB 0.505 30.751 30.300 -0.089 0.000 1.049 18 R HN 0.516 nan 8.270 nan 0.000 0.534 19 K N 1.126 121.453 120.400 -0.121 0.000 2.535 19 K HA 0.295 4.613 4.320 -0.002 0.000 0.250 19 K C -1.432 175.085 176.600 -0.138 0.000 0.948 19 K CA -0.579 55.622 56.287 -0.144 0.000 0.796 19 K CB 2.019 34.406 32.500 -0.189 0.000 1.216 19 K HN -0.065 nan 8.250 nan 0.000 0.432 20 V N 0.628 120.475 119.914 -0.112 0.000 3.078 20 V HA 0.667 4.785 4.120 -0.002 0.000 0.311 20 V C -0.904 175.166 176.094 -0.039 0.000 1.138 20 V CA -1.142 61.111 62.300 -0.079 0.000 1.007 20 V CB 1.961 33.739 31.823 -0.075 0.000 1.045 20 V HN 0.943 nan 8.190 nan 0.000 0.432 21 M N 3.688 123.298 119.600 0.015 0.000 2.383 21 M HA 0.820 5.299 4.480 -0.002 0.000 0.325 21 M C -0.957 175.392 176.300 0.081 0.000 1.092 21 M CA -0.598 54.739 55.300 0.061 0.000 0.961 21 M CB 1.763 34.433 32.600 0.116 0.000 1.672 21 M HN 1.076 nan 8.290 nan 0.000 0.438 22 V N 1.330 121.304 119.914 0.100 0.000 3.156 22 V HA 0.842 4.961 4.120 -0.002 0.000 0.310 22 V C -1.566 174.636 176.094 0.180 0.000 1.234 22 V CA -0.891 61.515 62.300 0.178 0.000 1.065 22 V CB 1.741 33.696 31.823 0.221 0.000 1.088 22 V HN 1.028 nan 8.190 nan 0.000 0.451 23 C N 1.946 121.343 119.300 0.163 0.000 2.607 23 C HA 0.802 5.261 4.460 -0.002 0.000 0.350 23 C C 0.211 175.023 174.990 -0.296 0.000 1.101 23 C CA 0.438 59.483 59.018 0.045 0.000 1.282 23 C CB 0.654 28.416 27.740 0.037 0.000 1.825 23 C HN 1.501 nan 8.230 nan 0.000 0.460 24 S N 5.819 121.314 115.700 -0.342 0.000 2.672 24 S HA 0.736 5.205 4.470 -0.002 0.000 0.276 24 S C -2.788 171.562 174.600 -0.418 0.000 1.207 24 S CA -0.936 56.809 58.200 -0.758 0.000 1.002 24 S CB 0.941 63.942 63.200 -0.331 0.000 0.998 24 S HN 0.644 nan 8.310 nan 0.000 0.542 25 P HA 0.434 nan 4.420 nan 0.000 0.270 25 P C 0.461 177.535 177.300 -0.377 0.000 1.221 25 P CA 0.380 63.018 63.100 -0.769 0.000 0.788 25 P CB 0.210 31.502 31.700 -0.680 0.000 0.904 26 G N -0.361 108.327 108.800 -0.187 0.000 2.529 26 G HA2 0.145 4.104 3.960 -0.002 0.000 0.238 26 G HA3 0.145 4.104 3.960 -0.002 0.000 0.238 26 G C -0.037 174.903 174.900 0.067 0.000 1.207 26 G CA -0.420 44.650 45.100 -0.051 0.000 0.928 26 G HN 0.488 nan 8.290 nan 0.000 0.495 27 L N 1.055 122.300 121.223 0.037 0.000 2.189 27 L HA 0.105 4.444 4.340 -0.002 0.000 0.214 27 L C 2.793 179.668 176.870 0.010 0.000 1.097 27 L CA 3.311 58.151 54.840 -0.000 0.000 0.764 27 L CB -0.693 41.321 42.059 -0.075 0.000 0.900 27 L HN 0.774 nan 8.230 nan 0.000 0.436 28 A N -1.536 121.310 122.820 0.043 0.000 1.929 28 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 28 A C 1.908 179.369 177.584 -0.206 0.000 1.176 28 A CA 1.438 53.410 52.037 -0.108 0.000 0.628 28 A CB -0.816 18.087 19.000 -0.162 0.000 0.816 28 A HN 0.653 nan 8.150 nan 0.000 0.444 29 H N -0.364 118.607 119.070 -0.165 0.000 2.535 29 H HA 0.082 4.637 4.556 -0.002 0.000 0.273 29 H C 1.926 177.186 175.328 -0.114 0.000 0.983 29 H CA 1.162 57.083 56.048 -0.210 0.000 1.238 29 H CB -0.120 29.521 29.762 -0.202 0.000 1.412 29 H HN 0.605 nan 8.280 nan 0.000 0.562 30 Q N 0.263 120.097 119.800 0.057 0.000 2.230 30 Q HA 0.006 4.345 4.340 -0.002 0.000 0.202 30 Q C 1.655 177.676 176.000 0.035 0.000 0.963 30 Q CA 0.647 56.476 55.803 0.044 0.000 0.866 30 Q CB 0.185 28.946 28.738 0.037 0.000 0.931 30 Q HN 0.425 nan 8.270 nan 0.000 0.452 31 R N 0.106 120.610 120.500 0.007 0.000 2.276 31 R HA 0.085 4.424 4.340 -0.002 0.000 0.203 31 R C 0.196 176.534 176.300 0.063 0.000 1.017 31 R CA 0.050 56.184 56.100 0.056 0.000 1.010 31 R CB -0.015 30.274 30.300 -0.018 0.000 0.900 31 R HN 0.171 nan 8.270 nan 0.000 0.469 32 L N 1.894 123.100 121.223 -0.028 0.000 2.453 32 L HA 0.056 4.395 4.340 -0.002 0.000 0.272 32 L C 0.491 177.375 176.870 0.024 0.000 1.182 32 L CA 0.327 55.148 54.840 -0.033 0.000 0.858 32 L CB 0.647 42.634 42.059 -0.121 0.000 1.120 32 L HN 0.124 nan 8.230 nan 0.000 0.474 33 T N -0.667 113.913 114.554 0.042 0.000 2.909 33 T HA 0.370 4.719 4.350 -0.002 0.000 0.299 33 T C -2.217 172.504 174.700 0.036 0.000 1.073 33 T CA -1.928 60.195 62.100 0.039 0.000 0.999 33 T CB 2.095 70.987 68.868 0.041 0.000 1.098 33 T HN 0.179 nan 8.240 nan 0.000 0.477 34 P HA -0.121 nan 4.420 nan 0.000 0.217 34 P C 1.436 178.751 177.300 0.026 0.000 1.148 34 P CA 1.121 64.239 63.100 0.030 0.000 0.834 34 P CB -0.054 31.659 31.700 0.021 0.000 0.783 35 S N -0.975 114.738 115.700 0.021 0.000 2.522 35 S HA -0.070 4.399 4.470 -0.002 0.000 0.227 35 S C 1.292 175.905 174.600 0.022 0.000 0.986 35 S CA 1.238 59.447 58.200 0.015 0.000 0.929 35 S CB -0.728 62.475 63.200 0.006 0.000 0.769 35 S HN 0.433 nan 8.310 nan 0.000 0.529 36 N N 0.063 118.786 118.700 0.038 0.000 2.211 36 N HA 0.006 4.745 4.740 -0.002 0.000 0.216 36 N C 1.361 176.902 175.510 0.052 0.000 1.240 36 N CA 0.440 53.520 53.050 0.051 0.000 0.895 36 N CB -1.101 37.443 38.487 0.094 0.000 1.102 36 N HN 0.454 nan 8.380 nan 0.000 0.498 37 C N -0.503 118.831 119.300 0.057 0.000 2.409 37 C HA 0.008 4.467 4.460 -0.002 0.000 0.305 37 C C 1.249 176.298 174.990 0.098 0.000 1.488 37 C CA 0.085 59.157 59.018 0.090 0.000 1.765 37 C CB -1.043 26.768 27.740 0.119 0.000 1.649 37 C HN 0.310 nan 8.230 nan 0.000 0.581 38 D N 1.316 121.741 120.400 0.042 0.000 2.149 38 D HA -0.082 4.557 4.640 -0.002 0.000 0.206 38 D C 2.122 178.391 176.300 -0.051 0.000 0.967 38 D CA 1.362 55.362 54.000 -0.001 0.000 0.848 38 D CB -0.246 40.544 40.800 -0.017 0.000 0.998 38 D HN 0.729 nan 8.370 nan 0.000 0.474 39 E N 1.163 121.335 120.200 -0.047 0.000 2.007 39 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 39 E C 1.579 178.130 176.600 -0.082 0.000 0.999 39 E CA 0.560 56.902 56.400 -0.096 0.000 0.811 39 E CB -0.193 29.483 29.700 -0.040 0.000 0.762 39 E HN 0.092 nan 8.360 nan 0.000 0.450 40 L N 1.196 122.425 121.223 0.010 0.000 2.879 40 L HA -0.027 4.312 4.340 -0.002 0.000 0.254 40 L C 0.458 177.448 176.870 0.200 0.000 1.157 40 L CA 0.850 55.735 54.840 0.075 0.000 0.886 40 L CB -1.675 40.412 42.059 0.046 0.000 1.076 40 L HN 0.237 nan 8.230 nan 0.000 0.446 41 L N -0.967 120.294 121.223 0.064 0.000 3.746 41 L HA -0.273 4.065 4.340 -0.002 0.000 0.542 41 L C -0.683 176.230 176.870 0.071 0.000 1.268 41 L CA 0.343 55.200 54.840 0.029 0.000 0.818 41 L CB -1.698 40.344 42.059 -0.028 0.000 1.472 41 L HN 0.116 nan 8.230 nan 0.000 0.843 42 F N -0.744 119.210 119.950 0.006 0.000 2.617 42 F HA 0.245 4.771 4.527 -0.002 0.000 0.325 42 F C 1.234 177.057 175.800 0.038 0.000 1.179 42 F CA -0.834 57.195 58.000 0.049 0.000 0.965 42 F CB 1.358 40.392 39.000 0.057 0.000 1.232 42 F HN -0.076 nan 8.300 nan 0.000 0.461 43 D N 1.237 121.694 120.400 0.095 0.000 2.292 43 D HA -0.163 4.476 4.640 -0.002 0.000 0.205 43 D C 0.276 176.641 176.300 0.109 0.000 0.994 43 D CA 1.883 55.928 54.000 0.076 0.000 0.897 43 D CB 0.203 41.031 40.800 0.046 0.000 0.907 43 D HN 0.536 nan 8.370 nan 0.000 0.467 44 D N -2.700 117.807 120.400 0.177 0.000 2.913 44 D HA 0.013 4.652 4.640 -0.002 0.000 0.293 44 D C -1.132 175.280 176.300 0.186 0.000 1.238 44 D CA -0.561 53.525 54.000 0.143 0.000 0.738 44 D CB 0.700 41.565 40.800 0.108 0.000 1.254 44 D HN -0.281 nan 8.370 nan 0.000 0.429 45 V N 1.463 121.451 119.914 0.123 0.000 2.775 45 V HA 0.428 4.547 4.120 -0.002 0.000 0.299 45 V C 0.785 176.963 176.094 0.140 0.000 1.062 45 V CA -0.249 62.112 62.300 0.103 0.000 1.063 45 V CB 0.594 32.455 31.823 0.063 0.000 0.994 45 V HN 0.451 nan 8.190 nan 0.000 0.483 46 I N -0.429 120.235 120.570 0.158 0.000 2.910 46 I HA 0.520 4.688 4.170 -0.002 0.000 0.310 46 I C -0.767 175.491 176.117 0.235 0.000 1.043 46 I CA -0.945 60.477 61.300 0.203 0.000 1.053 46 I CB 1.681 39.817 38.000 0.228 0.000 1.242 46 I HN 0.683 nan 8.210 nan 0.000 0.452 47 W N 5.016 126.342 121.300 0.042 0.000 2.659 47 W HA 0.360 5.018 4.660 -0.002 0.000 0.342 47 W C 0.406 176.932 176.519 0.012 0.000 1.287 47 W CA -0.923 56.436 57.345 0.024 0.000 1.460 47 W CB -0.016 29.458 29.460 0.023 0.000 1.503 47 W HN 0.471 nan 8.180 nan 0.000 0.483 48 V N 5.492 125.583 119.914 0.294 0.000 2.255 48 V HA -0.397 3.722 4.120 -0.002 0.000 0.247 48 V C 2.273 178.355 176.094 -0.020 0.000 1.051 48 V CA 2.360 64.716 62.300 0.093 0.000 1.018 48 V CB -0.674 31.192 31.823 0.073 0.000 0.641 48 V HN 0.534 nan 8.190 nan 0.000 0.445 49 N N 0.046 118.754 118.700 0.014 0.000 2.166 49 N HA -0.196 4.543 4.740 -0.002 0.000 0.186 49 N C 1.934 177.207 175.510 -0.395 0.000 1.019 49 N CA 1.579 54.547 53.050 -0.136 0.000 0.856 49 N CB -0.386 38.092 38.487 -0.015 0.000 0.993 49 N HN 0.589 nan 8.380 nan 0.000 0.426 50 Q N 0.947 120.211 119.800 -0.893 0.000 2.167 50 Q HA 0.111 4.450 4.340 -0.002 0.000 0.202 50 Q C 1.823 177.595 176.000 -0.379 0.000 0.970 50 Q CA 1.415 56.690 55.803 -0.879 0.000 0.855 50 Q CB -0.324 27.570 28.738 -1.408 0.000 0.911 50 Q HN 0.323 nan 8.270 nan 0.000 0.438 51 A N 0.809 123.485 122.820 -0.239 0.000 1.908 51 A HA -0.225 4.093 4.320 -0.002 0.000 0.218 51 A C 1.948 179.501 177.584 -0.051 0.000 1.181 51 A CA 1.770 53.754 52.037 -0.089 0.000 0.627 51 A CB -0.481 18.483 19.000 -0.059 0.000 0.818 51 A HN 0.399 nan 8.150 nan 0.000 0.445 52 K N -0.631 119.712 120.400 -0.094 0.000 2.147 52 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 52 K C 2.217 178.829 176.600 0.019 0.000 1.049 52 K CA 1.429 57.688 56.287 -0.046 0.000 0.936 52 K CB -0.182 32.255 32.500 -0.106 0.000 0.722 52 K HN 0.442 nan 8.250 nan 0.000 0.446 53 R N 0.694 121.163 120.500 -0.052 0.000 2.093 53 R HA -0.060 4.279 4.340 -0.002 0.000 0.224 53 R C 1.702 178.048 176.300 0.077 0.000 1.101 53 R CA 1.042 57.142 56.100 0.000 0.000 0.979 53 R CB -0.087 30.160 30.300 -0.089 0.000 0.877 53 R HN 0.197 nan 8.270 nan 0.000 0.441 54 D N -0.224 120.199 120.400 0.038 0.000 2.178 54 D HA -0.157 4.482 4.640 -0.002 0.000 0.202 54 D C 1.731 178.122 176.300 0.153 0.000 0.974 54 D CA 1.064 55.110 54.000 0.077 0.000 0.841 54 D CB -0.161 40.669 40.800 0.050 0.000 0.953 54 D HN 0.341 nan 8.370 nan 0.000 0.478 55 H N -0.056 119.079 119.070 0.108 0.000 2.261 55 H HA -0.142 4.413 4.556 -0.002 0.000 0.301 55 H C 2.153 177.614 175.328 0.221 0.000 1.067 55 H CA 1.248 57.401 56.048 0.175 0.000 1.297 55 H CB -0.495 29.326 29.762 0.100 0.000 1.377 55 H HN 0.093 nan 8.280 nan 0.000 0.492 56 F N 1.745 121.724 119.950 0.047 0.000 2.087 56 F HA -0.326 4.199 4.527 -0.002 0.000 0.299 56 F C 2.537 178.312 175.800 -0.042 0.000 1.100 56 F CA 2.227 60.217 58.000 -0.018 0.000 1.226 56 F CB -0.406 38.591 39.000 -0.005 0.000 0.983 56 F HN 0.274 nan 8.300 nan 0.000 0.479 57 D N -0.215 120.216 120.400 0.052 0.000 2.133 57 D HA -0.316 4.323 4.640 -0.002 0.000 0.195 57 D C 2.050 178.298 176.300 -0.086 0.000 0.997 57 D CA 1.814 55.794 54.000 -0.033 0.000 0.840 57 D CB -0.652 40.190 40.800 0.069 0.000 0.947 57 D HN 0.357 nan 8.370 nan 0.000 0.452 58 F N 0.471 120.299 119.950 -0.203 0.000 2.186 58 F HA -0.069 4.456 4.527 -0.002 0.000 0.299 58 F C 2.093 177.723 175.800 -0.282 0.000 1.090 58 F CA 0.878 58.746 58.000 -0.220 0.000 1.307 58 F CB -0.669 38.195 39.000 -0.227 0.000 1.019 58 F HN -0.082 nan 8.300 nan 0.000 0.489 59 V N 0.141 119.723 119.914 -0.554 0.000 2.343 59 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 59 V C 2.394 178.162 176.094 -0.543 0.000 1.051 59 V CA 2.474 64.394 62.300 -0.635 0.000 1.036 59 V CB -1.077 30.461 31.823 -0.475 0.000 0.654 59 V HN 0.432 nan 8.190 nan 0.000 0.451 60 T N -0.372 113.820 114.554 -0.604 0.000 2.788 60 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 60 T C 1.799 176.326 174.700 -0.287 0.000 1.044 60 T CA 1.313 63.115 62.100 -0.497 0.000 1.139 60 T CB -0.212 68.320 68.868 -0.559 0.000 0.867 60 T HN 0.502 nan 8.240 nan 0.000 0.454 61 K N 0.424 120.685 120.400 -0.232 0.000 2.365 61 K HA 0.148 4.467 4.320 -0.002 0.000 0.199 61 K C 2.061 178.567 176.600 -0.157 0.000 1.045 61 K CA 0.796 57.001 56.287 -0.137 0.000 0.962 61 K CB -0.080 32.394 32.500 -0.044 0.000 0.759 61 K HN 0.407 nan 8.250 nan 0.000 0.469 62 M N -0.488 118.962 119.600 -0.249 0.000 2.447 62 M HA 0.017 4.496 4.480 -0.002 0.000 0.266 62 M C 2.121 178.304 176.300 -0.195 0.000 1.120 62 M CA 0.686 55.849 55.300 -0.228 0.000 1.166 62 M CB 0.067 32.469 32.600 -0.330 0.000 1.349 62 M HN -0.100 nan 8.290 nan 0.000 0.463 63 R N 1.763 122.127 120.500 -0.227 0.000 2.091 63 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 63 R C 1.878 178.098 176.300 -0.134 0.000 1.136 63 R CA 1.980 57.971 56.100 -0.181 0.000 0.959 63 R CB -0.442 29.731 30.300 -0.211 0.000 0.856 63 R HN 0.584 nan 8.270 nan 0.000 0.437 64 E N -0.418 119.702 120.200 -0.132 0.000 2.418 64 E HA -0.144 4.205 4.350 -0.002 0.000 0.197 64 E C 0.977 177.532 176.600 -0.076 0.000 1.026 64 E CA 0.689 57.033 56.400 -0.093 0.000 0.862 64 E CB -0.023 29.626 29.700 -0.085 0.000 0.799 64 E HN 0.277 nan 8.360 nan 0.000 0.518 65 R N -0.103 120.346 120.500 -0.084 0.000 2.388 65 R HA 0.185 4.524 4.340 -0.002 0.000 0.247 65 R C 0.858 177.118 176.300 -0.067 0.000 0.931 65 R CA 0.418 56.478 56.100 -0.067 0.000 1.082 65 R CB 0.830 31.091 30.300 -0.066 0.000 1.135 65 R HN 0.398 nan 8.270 nan 0.000 0.525 66 G N 1.350 110.106 108.800 -0.074 0.000 2.234 66 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.235 66 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.235 66 G C 0.306 175.157 174.900 -0.082 0.000 0.997 66 G CA -0.434 44.624 45.100 -0.070 0.000 0.623 66 G HN 0.221 nan 8.290 nan 0.000 0.514 67 I N 2.191 122.703 120.570 -0.098 0.000 2.683 67 I HA 0.208 4.377 4.170 -0.002 0.000 0.286 67 I C 0.420 176.468 176.117 -0.115 0.000 1.175 67 I CA -0.021 61.213 61.300 -0.109 0.000 1.429 67 I CB 0.648 38.571 38.000 -0.128 0.000 1.371 67 I HN 0.162 nan 8.210 nan 0.000 0.569 68 D N 7.398 127.734 120.400 -0.107 0.000 2.374 68 D HA 0.179 4.818 4.640 -0.002 0.000 0.240 68 D C -0.696 175.538 176.300 -0.109 0.000 1.229 68 D CA -0.172 53.767 54.000 -0.102 0.000 0.895 68 D CB 0.661 41.400 40.800 -0.101 0.000 1.046 68 D HN 0.122 nan 8.370 nan 0.000 0.498 69 V N 5.564 125.411 119.914 -0.112 0.000 2.333 69 V HA 0.259 4.378 4.120 -0.002 0.000 0.274 69 V C 0.534 176.590 176.094 -0.063 0.000 1.028 69 V CA -0.798 61.434 62.300 -0.113 0.000 0.851 69 V CB 0.847 32.566 31.823 -0.173 0.000 1.000 69 V HN 0.432 nan 8.190 nan 0.000 0.456 70 L N 4.317 125.518 121.223 -0.036 0.000 2.326 70 L HA 0.519 4.858 4.340 -0.002 0.000 0.278 70 L C 0.432 177.324 176.870 0.038 0.000 1.092 70 L CA 0.079 54.922 54.840 0.003 0.000 0.810 70 L CB 0.836 42.910 42.059 0.024 0.000 1.153 70 L HN 0.530 nan 8.230 nan 0.000 0.439 71 E N 2.994 123.228 120.200 0.058 0.000 2.187 71 E HA 0.139 4.488 4.350 -0.002 0.000 0.268 71 E C 0.355 177.014 176.600 0.097 0.000 0.896 71 E CA -0.460 56.000 56.400 0.100 0.000 0.766 71 E CB 1.955 31.727 29.700 0.120 0.000 1.142 71 E HN 0.648 nan 8.360 nan 0.000 0.408 72 M N 4.224 123.884 119.600 0.100 0.000 2.108 72 M HA -0.241 4.238 4.480 -0.002 0.000 0.261 72 M C 0.986 177.304 176.300 0.031 0.000 1.066 72 M CA 1.862 57.186 55.300 0.040 0.000 1.107 72 M CB -0.122 32.475 32.600 -0.004 0.000 1.356 72 M HN 0.614 nan 8.290 nan 0.000 0.406 73 H N -0.292 118.782 119.070 0.007 0.000 2.353 73 H HA -0.107 4.448 4.556 -0.002 0.000 0.300 73 H C 1.836 177.175 175.328 0.019 0.000 1.090 73 H CA 2.138 58.190 56.048 0.006 0.000 1.327 73 H CB -0.408 29.350 29.762 -0.007 0.000 1.383 73 H HN 0.488 nan 8.280 nan 0.000 0.508 74 N N -0.159 118.638 118.700 0.161 0.000 2.058 74 N HA -0.111 4.628 4.740 -0.002 0.000 0.191 74 N C 1.624 177.190 175.510 0.095 0.000 1.037 74 N CA 1.019 54.134 53.050 0.109 0.000 0.848 74 N CB -0.127 38.413 38.487 0.089 0.000 1.021 74 N HN 0.190 nan 8.380 nan 0.000 0.422 75 L N 0.114 121.367 121.223 0.049 0.000 2.017 75 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 75 L C 2.314 179.237 176.870 0.088 0.000 1.073 75 L CA 0.786 55.619 54.840 -0.012 0.000 0.745 75 L CB -0.566 41.432 42.059 -0.103 0.000 0.894 75 L HN 0.270 nan 8.230 nan 0.000 0.432 76 L N -0.471 120.781 121.223 0.047 0.000 1.989 76 L HA -0.272 4.067 4.340 -0.002 0.000 0.211 76 L C 2.677 179.592 176.870 0.075 0.000 1.071 76 L CA 1.933 56.800 54.840 0.046 0.000 0.749 76 L CB -0.417 41.635 42.059 -0.012 0.000 0.890 76 L HN 0.323 nan 8.230 nan 0.000 0.431 77 T N -0.523 114.077 114.554 0.075 0.000 2.653 77 T HA -0.282 4.066 4.350 -0.002 0.000 0.268 77 T C 1.642 176.394 174.700 0.086 0.000 1.035 77 T CA 1.976 64.119 62.100 0.073 0.000 1.154 77 T CB -0.242 68.672 68.868 0.076 0.000 0.862 77 T HN 0.440 nan 8.240 nan 0.000 0.441 78 E N 0.122 120.407 120.200 0.141 0.000 2.072 78 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 78 E C 2.515 179.191 176.600 0.127 0.000 0.985 78 E CA 1.346 57.836 56.400 0.150 0.000 0.801 78 E CB -0.181 29.684 29.700 0.275 0.000 0.750 78 E HN 0.403 nan 8.360 nan 0.000 0.452 79 T N 1.518 116.198 114.554 0.210 0.000 2.720 79 T HA -0.145 4.204 4.350 -0.002 0.000 0.268 79 T C 1.926 176.645 174.700 0.031 0.000 1.037 79 T CA 0.950 63.148 62.100 0.162 0.000 1.144 79 T CB -0.212 68.783 68.868 0.211 0.000 0.864 79 T HN 0.147 nan 8.240 nan 0.000 0.444 80 I N 1.431 122.015 120.570 0.023 0.000 2.264 80 I HA -0.249 3.919 4.170 -0.002 0.000 0.248 80 I C 2.607 178.698 176.117 -0.042 0.000 1.111 80 I CA 1.369 62.656 61.300 -0.021 0.000 1.382 80 I CB -0.624 37.373 38.000 -0.004 0.000 1.060 80 I HN 0.363 nan 8.210 nan 0.000 0.418 81 Q N 0.453 120.240 119.800 -0.021 0.000 2.364 81 Q HA -0.153 4.186 4.340 -0.002 0.000 0.209 81 Q C 0.816 176.788 176.000 -0.047 0.000 0.977 81 Q CA 0.519 56.305 55.803 -0.028 0.000 0.885 81 Q CB -0.512 28.218 28.738 -0.012 0.000 0.941 81 Q HN 0.392 nan 8.270 nan 0.000 0.464 82 N N 1.288 119.944 118.700 -0.073 0.000 2.439 82 N HA 0.062 4.801 4.740 -0.002 0.000 0.243 82 N C -2.159 173.259 175.510 -0.154 0.000 1.088 82 N CA -2.077 50.914 53.050 -0.098 0.000 0.940 82 N CB 1.282 39.705 38.487 -0.105 0.000 1.180 82 N HN -0.201 nan 8.380 nan 0.000 0.505 83 P HA -0.226 nan 4.420 nan 0.000 0.219 83 P C 0.813 178.030 177.300 -0.137 0.000 1.161 83 P CA 1.657 64.702 63.100 -0.093 0.000 0.909 83 P CB 0.328 31.999 31.700 -0.049 0.000 0.793 84 E N -0.869 119.241 120.200 -0.151 0.000 2.086 84 E HA -0.241 4.108 4.350 -0.002 0.000 0.200 84 E C 2.100 178.441 176.600 -0.431 0.000 1.012 84 E CA 1.451 57.752 56.400 -0.165 0.000 0.812 84 E CB -0.618 29.054 29.700 -0.047 0.000 0.743 84 E HN 0.183 nan 8.360 nan 0.000 0.453 85 A N 1.064 123.318 122.820 -0.943 0.000 1.972 85 A HA -0.135 4.183 4.320 -0.002 0.000 0.219 85 A C 2.116 179.476 177.584 -0.373 0.000 1.169 85 A CA 0.767 52.019 52.037 -1.308 0.000 0.635 85 A CB -0.409 17.810 19.000 -1.302 0.000 0.810 85 A HN 0.242 nan 8.150 nan 0.000 0.446 86 L N -0.858 120.233 121.223 -0.220 0.000 2.217 86 L HA -0.099 4.240 4.340 -0.002 0.000 0.211 86 L C 2.397 179.264 176.870 -0.005 0.000 1.107 86 L CA 1.869 56.665 54.840 -0.073 0.000 0.783 86 L CB -0.411 41.610 42.059 -0.063 0.000 0.919 86 L HN 0.522 nan 8.230 nan 0.000 0.442 87 K N -0.792 119.604 120.400 -0.006 0.000 2.031 87 K HA -0.251 4.068 4.320 -0.002 0.000 0.205 87 K C 2.008 178.690 176.600 0.137 0.000 1.049 87 K CA 1.506 57.825 56.287 0.053 0.000 0.939 87 K CB -0.369 32.161 32.500 0.050 0.000 0.717 87 K HN 0.258 nan 8.250 nan 0.000 0.438 88 W N 1.882 123.159 121.300 -0.038 0.000 2.301 88 W HA -0.286 4.373 4.660 -0.002 0.000 0.325 88 W C 1.615 178.158 176.519 0.039 0.000 1.250 88 W CA 2.233 59.606 57.345 0.047 0.000 1.261 88 W CB -0.355 29.198 29.460 0.155 0.000 1.157 88 W HN 0.040 nan 8.180 nan 0.000 0.473 89 I N -0.053 120.780 120.570 0.439 0.000 2.058 89 I HA -0.410 3.759 4.170 -0.002 0.000 0.235 89 I C 2.536 178.702 176.117 0.082 0.000 1.053 89 I CA 1.868 63.325 61.300 0.261 0.000 1.313 89 I CB -1.285 36.846 38.000 0.218 0.000 1.039 89 I HN -0.001 nan 8.210 nan 0.000 0.396 90 L N 0.454 121.719 121.223 0.070 0.000 2.034 90 L HA -0.316 4.023 4.340 -0.002 0.000 0.217 90 L C 2.111 178.984 176.870 0.005 0.000 1.077 90 L CA 1.531 56.391 54.840 0.034 0.000 0.769 90 L CB -0.964 41.113 42.059 0.029 0.000 0.890 90 L HN 0.349 nan 8.230 nan 0.000 0.435 91 D N -0.420 119.974 120.400 -0.010 0.000 2.311 91 D HA -0.143 4.496 4.640 -0.002 0.000 0.212 91 D C 2.187 178.432 176.300 -0.092 0.000 0.972 91 D CA 1.064 55.037 54.000 -0.046 0.000 0.887 91 D CB 0.028 40.794 40.800 -0.056 0.000 0.915 91 D HN 0.368 nan 8.370 nan 0.000 0.497 92 R N -0.932 119.500 120.500 -0.113 0.000 2.369 92 R HA 0.198 4.537 4.340 -0.002 0.000 0.210 92 R C 1.854 178.113 176.300 -0.069 0.000 0.881 92 R CA 0.003 56.020 56.100 -0.139 0.000 1.031 92 R CB 0.513 30.652 30.300 -0.267 0.000 1.184 92 R HN -0.056 nan 8.270 nan 0.000 0.581 93 K N 0.964 121.346 120.400 -0.030 0.000 2.323 93 K HA 0.185 4.503 4.320 -0.002 0.000 0.197 93 K C 0.034 176.641 176.600 0.012 0.000 1.043 93 K CA 0.556 56.844 56.287 0.002 0.000 0.997 93 K CB 0.599 33.116 32.500 0.027 0.000 0.807 93 K HN 0.020 nan 8.250 nan 0.000 0.497 94 I N 2.577 123.151 120.570 0.007 0.000 2.502 94 I HA 0.132 4.301 4.170 -0.002 0.000 0.276 94 I C -0.302 175.819 176.117 0.006 0.000 1.057 94 I CA -0.679 60.631 61.300 0.018 0.000 1.163 94 I CB 1.315 39.333 38.000 0.030 0.000 1.288 94 I HN 0.057 nan 8.210 nan 0.000 0.479 95 T N 0.779 115.336 114.554 0.005 0.000 2.883 95 T HA 0.645 4.994 4.350 -0.002 0.000 0.284 95 T C 0.959 175.664 174.700 0.008 0.000 1.041 95 T CA -0.196 61.904 62.100 -0.001 0.000 1.007 95 T CB 2.237 71.097 68.868 -0.012 0.000 1.220 95 T HN 0.328 nan 8.240 nan 0.000 0.552 96 A N 0.008 122.831 122.820 0.006 0.000 2.016 96 A HA 0.080 4.399 4.320 -0.002 0.000 0.217 96 A C 1.832 179.424 177.584 0.013 0.000 1.162 96 A CA 1.103 53.147 52.037 0.012 0.000 0.662 96 A CB -0.887 18.118 19.000 0.008 0.000 0.812 96 A HN 0.843 nan 8.150 nan 0.000 0.450 97 D N 0.279 120.683 120.400 0.006 0.000 2.123 97 D HA -0.111 4.528 4.640 -0.002 0.000 0.200 97 D C 2.494 178.801 176.300 0.012 0.000 0.976 97 D CA 1.811 55.815 54.000 0.006 0.000 0.831 97 D CB -0.233 40.566 40.800 -0.002 0.000 0.974 97 D HN 0.575 nan 8.370 nan 0.000 0.469 98 S N -0.167 115.542 115.700 0.014 0.000 2.362 98 S HA -0.045 4.424 4.470 -0.002 0.000 0.221 98 S C 2.130 176.752 174.600 0.037 0.000 1.032 98 S CA 0.745 58.959 58.200 0.023 0.000 0.973 98 S CB -0.388 62.825 63.200 0.021 0.000 0.849 98 S HN 0.087 nan 8.310 nan 0.000 0.465 99 V N 1.016 120.953 119.914 0.038 0.000 2.922 99 V HA 0.491 4.610 4.120 -0.002 0.000 0.242 99 V C 1.255 177.378 176.094 0.049 0.000 1.094 99 V CA 0.639 62.968 62.300 0.048 0.000 1.106 99 V CB -0.718 31.133 31.823 0.046 0.000 0.799 99 V HN 0.950 nan 8.190 nan 0.000 0.474 100 G N -0.662 108.161 108.800 0.039 0.000 2.640 100 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.686 100 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.686 100 G C -0.002 174.919 174.900 0.034 0.000 1.229 100 G CA -0.246 44.879 45.100 0.041 0.000 0.796 100 G HN 0.052 nan 8.290 nan 0.000 0.654 101 L N 0.897 122.138 121.223 0.031 0.000 2.010 101 L HA -0.119 4.220 4.340 -0.002 0.000 0.219 101 L C 2.678 179.560 176.870 0.021 0.000 1.077 101 L CA 2.369 57.223 54.840 0.024 0.000 0.773 101 L CB -0.399 41.673 42.059 0.022 0.000 0.892 101 L HN 0.895 nan 8.230 nan 0.000 0.436 102 G N -1.399 107.416 108.800 0.024 0.000 3.496 102 G HA2 0.367 4.325 3.960 -0.002 0.000 0.273 102 G HA3 0.367 4.325 3.960 -0.002 0.000 0.273 102 G C 0.937 175.843 174.900 0.010 0.000 1.279 102 G CA -0.203 44.905 45.100 0.013 0.000 1.041 102 G HN 0.285 nan 8.290 nan 0.000 0.539 103 L N -1.023 120.211 121.223 0.017 0.000 3.617 103 L HA 0.034 4.373 4.340 -0.002 0.000 0.336 103 L C 2.710 179.595 176.870 0.026 0.000 1.141 103 L CA 0.784 55.634 54.840 0.016 0.000 1.225 103 L CB -0.194 41.878 42.059 0.021 0.000 1.725 103 L HN 0.267 nan 8.230 nan 0.000 0.621 104 T N -1.334 113.236 114.554 0.026 0.000 2.597 104 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 104 T C 1.883 176.603 174.700 0.033 0.000 1.053 104 T CA 2.105 64.223 62.100 0.029 0.000 1.165 104 T CB -0.725 68.156 68.868 0.022 0.000 0.863 104 T HN 0.287 nan 8.240 nan 0.000 0.427 105 S N 1.906 117.622 115.700 0.027 0.000 2.368 105 S HA -0.119 4.349 4.470 -0.002 0.000 0.225 105 S C 2.054 176.682 174.600 0.046 0.000 1.030 105 S CA 1.265 59.484 58.200 0.032 0.000 0.999 105 S CB -0.489 62.725 63.200 0.023 0.000 0.844 105 S HN 0.643 nan 8.310 nan 0.000 0.459 106 E N 1.150 121.374 120.200 0.039 0.000 2.023 106 E HA -0.106 4.242 4.350 -0.002 0.000 0.196 106 E C 2.120 178.779 176.600 0.099 0.000 1.003 106 E CA 1.035 57.463 56.400 0.047 0.000 0.809 106 E CB -0.304 29.398 29.700 0.004 0.000 0.755 106 E HN 0.315 nan 8.360 nan 0.000 0.449 107 L N 0.770 122.046 121.223 0.089 0.000 2.042 107 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 107 L C 2.683 179.671 176.870 0.197 0.000 1.076 107 L CA 1.512 56.445 54.840 0.155 0.000 0.749 107 L CB -0.210 41.911 42.059 0.103 0.000 0.893 107 L HN 0.110 nan 8.230 nan 0.000 0.432 108 R N -0.779 119.790 120.500 0.115 0.000 2.064 108 R HA -0.141 4.198 4.340 -0.002 0.000 0.228 108 R C 2.411 178.758 176.300 0.078 0.000 1.144 108 R CA 1.760 57.909 56.100 0.080 0.000 0.932 108 R CB -0.212 30.117 30.300 0.049 0.000 0.833 108 R HN 0.242 nan 8.270 nan 0.000 0.429 109 S N 0.081 115.830 115.700 0.082 0.000 2.399 109 S HA -0.252 4.217 4.470 -0.002 0.000 0.235 109 S C 1.224 175.886 174.600 0.104 0.000 1.063 109 S CA 1.786 60.032 58.200 0.076 0.000 1.070 109 S CB -0.498 62.749 63.200 0.079 0.000 0.904 109 S HN 0.532 nan 8.310 nan 0.000 0.456 110 W N 1.903 123.186 121.300 -0.028 0.000 2.381 110 W HA 0.002 4.661 4.660 -0.002 0.000 0.321 110 W C 1.839 178.331 176.519 -0.045 0.000 1.196 110 W CA 0.939 58.259 57.345 -0.042 0.000 1.304 110 W CB -0.883 28.539 29.460 -0.065 0.000 1.166 110 W HN 0.184 nan 8.180 nan 0.000 0.473 111 L N 0.707 121.850 121.223 -0.133 0.000 2.034 111 L HA -0.312 4.027 4.340 -0.002 0.000 0.217 111 L C 2.260 178.947 176.870 -0.305 0.000 1.077 111 L CA 2.152 56.769 54.840 -0.372 0.000 0.769 111 L CB -0.981 41.028 42.059 -0.084 0.000 0.890 111 L HN 0.084 nan 8.230 nan 0.000 0.435 112 E N -0.783 119.327 120.200 -0.151 0.000 2.472 112 E HA -0.115 4.234 4.350 -0.002 0.000 0.200 112 E C 1.995 178.515 176.600 -0.133 0.000 1.046 112 E CA 0.728 57.062 56.400 -0.110 0.000 0.871 112 E CB 0.071 29.742 29.700 -0.048 0.000 0.806 112 E HN 0.435 nan 8.360 nan 0.000 0.533 113 S N 0.350 115.926 115.700 -0.207 0.000 2.478 113 S HA 0.056 4.525 4.470 -0.002 0.000 0.222 113 S C 0.914 175.393 174.600 -0.202 0.000 1.008 113 S CA 0.099 58.197 58.200 -0.171 0.000 0.928 113 S CB 0.124 63.234 63.200 -0.150 0.000 0.781 113 S HN 0.130 nan 8.310 nan 0.000 0.518 114 L N 1.758 122.791 121.223 -0.315 0.000 2.472 114 L HA 0.246 4.585 4.340 -0.002 0.000 0.260 114 L C 0.858 177.652 176.870 -0.126 0.000 1.209 114 L CA -0.161 54.535 54.840 -0.240 0.000 0.817 114 L CB 0.271 42.141 42.059 -0.315 0.000 1.106 114 L HN 0.121 nan 8.230 nan 0.000 0.479 115 E N 1.285 121.441 120.200 -0.073 0.000 2.313 115 E HA 0.133 4.482 4.350 -0.002 0.000 0.272 115 E C -1.652 174.932 176.600 -0.028 0.000 1.038 115 E CA -1.628 54.748 56.400 -0.039 0.000 0.863 115 E CB 1.568 31.256 29.700 -0.020 0.000 1.060 115 E HN 0.324 nan 8.360 nan 0.000 0.402 116 P HA -0.274 nan 4.420 nan 0.000 0.219 116 P C 1.161 178.469 177.300 0.012 0.000 1.161 116 P CA 2.003 65.101 63.100 -0.003 0.000 0.909 116 P CB 0.007 31.709 31.700 0.004 0.000 0.793 117 R N -0.571 119.938 120.500 0.015 0.000 2.189 117 R HA -0.061 4.278 4.340 -0.002 0.000 0.218 117 R C 1.966 178.278 176.300 0.020 0.000 1.074 117 R CA 1.360 57.475 56.100 0.024 0.000 0.991 117 R CB -0.467 29.842 30.300 0.015 0.000 0.883 117 R HN 0.058 nan 8.270 nan 0.000 0.457 118 K N 0.935 121.343 120.400 0.014 0.000 2.044 118 K HA -0.020 4.298 4.320 -0.002 0.000 0.204 118 K C 1.926 178.571 176.600 0.074 0.000 1.045 118 K CA 0.652 56.957 56.287 0.029 0.000 0.951 118 K CB -0.371 32.150 32.500 0.035 0.000 0.738 118 K HN 0.134 nan 8.250 nan 0.000 0.443 119 L N 1.051 122.292 121.223 0.030 0.000 2.013 119 L HA -0.108 4.230 4.340 -0.002 0.000 0.212 119 L C 2.129 179.039 176.870 0.066 0.000 1.073 119 L CA 2.372 57.230 54.840 0.030 0.000 0.753 119 L CB -1.223 40.817 42.059 -0.032 0.000 0.890 119 L HN 0.289 nan 8.230 nan 0.000 0.432 120 A N -1.170 121.675 122.820 0.042 0.000 1.908 120 A HA -0.236 4.082 4.320 -0.002 0.000 0.218 120 A C 2.185 179.792 177.584 0.039 0.000 1.181 120 A CA 1.785 53.841 52.037 0.031 0.000 0.627 120 A CB -0.641 18.381 19.000 0.038 0.000 0.818 120 A HN 0.568 nan 8.150 nan 0.000 0.445 121 E N -1.016 119.217 120.200 0.055 0.000 2.070 121 E HA -0.233 4.116 4.350 -0.002 0.000 0.197 121 E C 1.850 178.425 176.600 -0.042 0.000 1.004 121 E CA 1.732 58.139 56.400 0.012 0.000 0.805 121 E CB -0.363 29.242 29.700 -0.158 0.000 0.744 121 E HN 0.802 nan 8.360 nan 0.000 0.451 122 Y N 0.623 120.952 120.300 0.048 0.000 2.314 122 Y HA -0.070 4.479 4.550 -0.002 0.000 0.293 122 Y C 2.388 178.310 175.900 0.036 0.000 1.129 122 Y CA 0.569 58.707 58.100 0.062 0.000 1.201 122 Y CB -0.332 38.179 38.460 0.085 0.000 0.999 122 Y HN 0.003 nan 8.280 nan 0.000 0.541 123 L N -0.745 120.574 121.223 0.161 0.000 2.079 123 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 123 L C 1.952 178.840 176.870 0.031 0.000 1.081 123 L CA 1.626 56.516 54.840 0.083 0.000 0.752 123 L CB -0.494 41.591 42.059 0.043 0.000 0.896 123 L HN 0.272 nan 8.230 nan 0.000 0.433 124 I N -1.141 119.421 120.570 -0.013 0.000 2.731 124 I HA -0.033 4.136 4.170 -0.002 0.000 0.260 124 I C 2.312 178.410 176.117 -0.031 0.000 1.138 124 I CA 0.904 62.169 61.300 -0.057 0.000 1.461 124 I CB -0.370 37.521 38.000 -0.182 0.000 1.128 124 I HN 0.158 nan 8.210 nan 0.000 0.438 125 G N 0.561 109.360 108.800 -0.002 0.000 2.920 125 G HA2 0.345 4.304 3.960 -0.002 0.000 0.208 125 G HA3 0.345 4.304 3.960 -0.002 0.000 0.208 125 G C 0.850 175.724 174.900 -0.044 0.000 1.159 125 G CA 0.448 45.533 45.100 -0.025 0.000 0.784 125 G HN 0.540 nan 8.290 nan 0.000 0.535 126 G N -1.360 107.447 108.800 0.012 0.000 2.750 126 G HA2 -0.009 3.949 3.960 -0.002 0.000 0.686 126 G HA3 -0.009 3.949 3.960 -0.002 0.000 0.686 126 G C -0.586 174.414 174.900 0.166 0.000 1.395 126 G CA -0.405 44.694 45.100 -0.003 0.000 0.918 126 G HN 0.770 nan 8.290 nan 0.000 0.594 127 V N 2.010 122.033 119.914 0.182 0.000 2.483 127 V HA 0.827 4.946 4.120 -0.002 0.000 0.295 127 V C 1.013 177.243 176.094 0.226 0.000 1.035 127 V CA 0.172 62.608 62.300 0.228 0.000 0.896 127 V CB 1.266 33.195 31.823 0.177 0.000 0.986 127 V HN 1.930 nan 8.190 nan 0.000 0.447 128 A N 3.245 126.197 122.820 0.219 0.000 2.284 128 A HA 0.877 5.195 4.320 -0.002 0.000 0.317 128 A C 1.243 178.844 177.584 0.029 0.000 1.120 128 A CA 0.162 52.337 52.037 0.230 0.000 0.900 128 A CB 1.052 20.208 19.000 0.259 0.000 1.319 128 A HN 1.103 nan 8.150 nan 0.000 0.494 129 A N -0.447 122.374 122.820 0.002 0.000 1.872 129 A HA -0.072 4.247 4.320 -0.002 0.000 0.214 129 A C 1.399 178.912 177.584 -0.118 0.000 1.187 129 A CA 1.834 53.831 52.037 -0.067 0.000 0.614 129 A CB -0.712 18.258 19.000 -0.050 0.000 0.826 129 A HN 0.789 nan 8.150 nan 0.000 0.442 130 D N 0.658 121.012 120.400 -0.076 0.000 2.221 130 D HA -0.147 4.492 4.640 -0.002 0.000 0.204 130 D C 0.657 176.874 176.300 -0.138 0.000 0.982 130 D CA 1.388 55.338 54.000 -0.082 0.000 0.857 130 D CB -0.379 40.405 40.800 -0.027 0.000 0.934 130 D HN 0.439 nan 8.370 nan 0.000 0.475 131 D N 0.542 120.828 120.400 -0.190 0.000 2.312 131 D HA -0.003 4.635 4.640 -0.002 0.000 0.211 131 D C 1.178 176.994 176.300 -0.807 0.000 0.964 131 D CA 0.258 54.050 54.000 -0.346 0.000 0.877 131 D CB 0.245 40.848 40.800 -0.330 0.000 0.924 131 D HN 0.265 nan 8.370 nan 0.000 0.515 132 L N 0.923 121.710 121.223 -0.728 0.000 2.439 132 L HA 0.275 4.613 4.340 -0.002 0.000 0.261 132 L C -1.951 174.620 176.870 -0.497 0.000 1.153 132 L CA -1.825 52.508 54.840 -0.846 0.000 0.808 132 L CB 0.124 41.863 42.059 -0.534 0.000 1.126 132 L HN -0.310 nan 8.230 nan 0.000 0.460 133 P HA 0.091 nan 4.420 nan 0.000 0.271 133 P C -0.772 176.438 177.300 -0.150 0.000 1.218 133 P CA -0.323 62.661 63.100 -0.194 0.000 0.780 133 P CB 0.694 32.331 31.700 -0.106 0.000 0.901 134 A N 2.748 125.508 122.820 -0.100 0.000 2.584 134 A HA 0.414 4.733 4.320 -0.002 0.000 0.239 134 A C 0.501 178.043 177.584 -0.071 0.000 1.043 134 A CA 0.998 52.987 52.037 -0.080 0.000 0.756 134 A CB -0.819 18.149 19.000 -0.054 0.000 0.963 134 A HN 0.631 nan 8.150 nan 0.000 0.511 135 S N 0.550 116.206 115.700 -0.074 0.000 2.595 135 S HA 0.324 4.793 4.470 -0.002 0.000 0.270 135 S C 0.360 174.920 174.600 -0.066 0.000 1.145 135 S CA 0.074 58.237 58.200 -0.062 0.000 0.825 135 S CB 0.817 63.979 63.200 -0.064 0.000 1.107 135 S HN 0.745 nan 8.310 nan 0.000 0.461 136 E N 1.039 121.205 120.200 -0.057 0.000 2.077 136 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 136 E C 1.955 178.509 176.600 -0.077 0.000 0.989 136 E CA 1.726 58.086 56.400 -0.065 0.000 0.800 136 E CB -0.936 28.732 29.700 -0.054 0.000 0.746 136 E HN 0.824 nan 8.360 nan 0.000 0.452 137 G N 0.574 109.337 108.800 -0.063 0.000 2.440 137 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.218 137 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.218 137 G C 1.592 176.448 174.900 -0.073 0.000 1.154 137 G CA 0.955 46.020 45.100 -0.059 0.000 0.767 137 G HN 0.406 nan 8.290 nan 0.000 0.552 138 A N 0.656 123.426 122.820 -0.083 0.000 2.067 138 A HA 0.043 4.362 4.320 -0.002 0.000 0.217 138 A C 2.212 179.737 177.584 -0.100 0.000 1.156 138 A CA 1.417 53.398 52.037 -0.094 0.000 0.683 138 A CB -0.217 18.710 19.000 -0.121 0.000 0.808 138 A HN 0.336 nan 8.150 nan 0.000 0.455 139 N N 0.667 119.304 118.700 -0.104 0.000 2.250 139 N HA -0.089 4.650 4.740 -0.002 0.000 0.181 139 N C 1.766 177.174 175.510 -0.169 0.000 1.017 139 N CA 1.629 54.612 53.050 -0.112 0.000 0.866 139 N CB -0.452 37.979 38.487 -0.093 0.000 0.985 139 N HN 0.777 nan 8.380 nan 0.000 0.429 140 I N -1.528 118.916 120.570 -0.210 0.000 2.493 140 I HA -0.089 4.079 4.170 -0.002 0.000 0.254 140 I C 1.931 177.734 176.117 -0.524 0.000 1.160 140 I CA 0.946 62.017 61.300 -0.381 0.000 1.445 140 I CB -0.205 37.594 38.000 -0.334 0.000 1.086 140 I HN -0.083 nan 8.210 nan 0.000 0.433 141 L N 1.249 122.322 121.223 -0.249 0.000 2.270 141 L HA 0.047 4.386 4.340 -0.002 0.000 0.210 141 L C 2.203 179.035 176.870 -0.064 0.000 1.104 141 L CA 1.507 56.285 54.840 -0.103 0.000 0.804 141 L CB -0.713 41.336 42.059 -0.017 0.000 0.937 141 L HN 0.130 nan 8.230 nan 0.000 0.450 142 K N -1.286 119.054 120.400 -0.099 0.000 2.361 142 K HA -0.015 4.303 4.320 -0.002 0.000 0.196 142 K C 1.863 178.432 176.600 -0.052 0.000 1.039 142 K CA 0.688 56.937 56.287 -0.064 0.000 1.001 142 K CB 0.123 32.582 32.500 -0.068 0.000 0.795 142 K HN 0.354 nan 8.250 nan 0.000 0.495 143 M N -0.175 119.362 119.600 -0.106 0.000 2.193 143 M HA -0.103 4.376 4.480 -0.002 0.000 0.265 143 M C 1.299 177.632 176.300 0.054 0.000 1.071 143 M CA 1.488 56.766 55.300 -0.035 0.000 1.140 143 M CB 0.097 32.590 32.600 -0.179 0.000 1.369 143 M HN 0.021 nan 8.290 nan 0.000 0.423 144 Y N 0.325 120.587 120.300 -0.062 0.000 2.224 144 Y HA -0.158 4.391 4.550 -0.002 0.000 0.289 144 Y C 2.619 178.410 175.900 -0.182 0.000 1.146 144 Y CA 1.335 59.299 58.100 -0.226 0.000 1.182 144 Y CB -1.032 37.240 38.460 -0.312 0.000 0.983 144 Y HN 0.316 nan 8.280 nan 0.000 0.524 145 R N 0.327 120.878 120.500 0.084 0.000 2.073 145 R HA -0.175 4.164 4.340 -0.002 0.000 0.229 145 R C 2.145 178.447 176.300 0.004 0.000 1.120 145 R CA 1.574 57.703 56.100 0.048 0.000 0.967 145 R CB -0.079 30.227 30.300 0.009 0.000 0.862 145 R HN 0.210 nan 8.270 nan 0.000 0.436 146 E N -0.348 119.847 120.200 -0.009 0.000 2.051 146 E HA -0.193 4.156 4.350 -0.002 0.000 0.192 146 E C 1.395 177.886 176.600 -0.181 0.000 0.991 146 E CA 1.742 58.084 56.400 -0.097 0.000 0.799 146 E CB -0.229 29.414 29.700 -0.095 0.000 0.748 146 E HN 0.452 nan 8.360 nan 0.000 0.449 147 Y N -0.877 119.406 120.300 -0.030 0.000 2.436 147 Y HA 0.215 4.763 4.550 -0.002 0.000 0.288 147 Y C 1.812 177.696 175.900 -0.026 0.000 1.112 147 Y CA 0.634 58.720 58.100 -0.024 0.000 1.220 147 Y CB 0.408 38.858 38.460 -0.017 0.000 1.073 147 Y HN 0.002 nan 8.280 nan 0.000 0.552 148 L N -2.321 118.953 121.223 0.085 0.000 2.515 148 L HA 0.366 4.705 4.340 -0.002 0.000 0.223 148 L C 1.574 178.503 176.870 0.098 0.000 1.079 148 L CA 0.686 55.546 54.840 0.033 0.000 0.857 148 L CB 0.087 42.030 42.059 -0.193 0.000 1.050 148 L HN 0.272 nan 8.230 nan 0.000 0.476 149 G N -0.473 108.374 108.800 0.080 0.000 2.141 149 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.231 149 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.231 149 G C 0.102 175.099 174.900 0.163 0.000 0.984 149 G CA -0.203 44.950 45.100 0.088 0.000 0.660 149 G HN 0.323 nan 8.290 nan 0.000 0.525 150 H N 0.697 119.771 119.070 0.006 0.000 2.830 150 H HA 0.487 5.042 4.556 -0.002 0.000 0.382 150 H C 1.288 176.588 175.328 -0.048 0.000 1.423 150 H CA 0.659 56.702 56.048 -0.010 0.000 1.464 150 H CB 0.348 30.127 29.762 0.029 0.000 1.495 150 H HN 0.358 nan 8.280 nan 0.000 0.617 151 S N -0.721 115.003 115.700 0.040 0.000 2.614 151 S HA 0.082 4.551 4.470 -0.002 0.000 0.265 151 S C 1.392 175.913 174.600 -0.133 0.000 1.303 151 S CA 0.067 58.200 58.200 -0.112 0.000 1.000 151 S CB 0.704 63.844 63.200 -0.100 0.000 0.935 151 S HN 0.587 nan 8.310 nan 0.000 0.551 152 S N 1.503 116.980 115.700 -0.371 0.000 2.524 152 S HA 0.315 4.784 4.470 -0.002 0.000 0.215 152 S C -0.389 174.131 174.600 -0.134 0.000 0.986 152 S CA -0.450 57.600 58.200 -0.249 0.000 0.911 152 S CB -0.396 62.632 63.200 -0.287 0.000 0.805 152 S HN 0.581 nan 8.310 nan 0.000 0.501 153 F N 2.278 122.252 119.950 0.040 0.000 2.471 153 F HA 0.345 4.871 4.527 -0.002 0.000 0.365 153 F C 1.055 176.879 175.800 0.039 0.000 1.095 153 F CA -0.824 57.199 58.000 0.038 0.000 1.174 153 F CB 0.196 39.217 39.000 0.036 0.000 1.105 153 F HN 0.058 nan 8.300 nan 0.000 0.535 154 L N 1.933 123.298 121.223 0.235 0.000 2.049 154 L HA 0.004 4.343 4.340 -0.002 0.000 0.203 154 L C 0.350 177.304 176.870 0.141 0.000 1.074 154 L CA 0.875 55.800 54.840 0.141 0.000 0.749 154 L CB -0.018 42.097 42.059 0.093 0.000 0.907 154 L HN 0.326 nan 8.230 nan 0.000 0.439 155 L N 0.124 121.433 121.223 0.143 0.000 2.325 155 L HA 0.434 4.773 4.340 -0.002 0.000 0.278 155 L C -2.344 174.551 176.870 0.042 0.000 1.023 155 L CA -1.865 53.030 54.840 0.092 0.000 0.811 155 L CB 1.397 43.511 42.059 0.091 0.000 1.249 155 L HN -0.172 nan 8.230 nan 0.000 0.431 156 P HA 0.375 nan 4.420 nan 0.000 0.293 156 P C -2.887 174.273 177.300 -0.233 0.000 1.291 156 P CA -2.178 60.834 63.100 -0.147 0.000 0.867 156 P CB 1.110 32.800 31.700 -0.018 0.000 1.074 157 P HA 0.093 nan 4.420 nan 0.000 0.267 157 P C -0.218 176.973 177.300 -0.182 0.000 1.200 157 P CA 0.371 63.276 63.100 -0.326 0.000 0.772 157 P CB 0.752 32.177 31.700 -0.458 0.000 0.855 158 L N 4.130 125.278 121.223 -0.125 0.000 2.892 158 L HA 0.212 4.551 4.340 -0.002 0.000 0.251 158 L C -1.096 175.744 176.870 -0.049 0.000 1.339 158 L CA -1.496 53.313 54.840 -0.051 0.000 0.900 158 L CB 0.970 43.018 42.059 -0.017 0.000 1.246 158 L HN 0.241 nan 8.230 nan 0.000 0.524 159 P HA -0.171 nan 4.420 nan 0.000 0.221 159 P C 0.761 178.169 177.300 0.179 0.000 1.145 159 P CA 1.210 64.077 63.100 -0.388 0.000 0.795 159 P CB 0.259 31.354 31.700 -1.009 0.000 0.775 160 N N -0.296 118.594 118.700 0.317 0.000 2.512 160 N HA -0.059 4.680 4.740 -0.002 0.000 0.183 160 N C 1.653 177.349 175.510 0.311 0.000 1.073 160 N CA 1.466 54.790 53.050 0.456 0.000 0.911 160 N CB -0.679 38.041 38.487 0.389 0.000 0.964 160 N HN 0.331 nan 8.380 nan 0.000 0.447 161 T N -0.170 114.493 114.554 0.182 0.000 2.685 161 T HA -0.314 4.035 4.350 -0.002 0.000 0.268 161 T C 1.774 176.528 174.700 0.091 0.000 1.034 161 T CA 1.478 63.645 62.100 0.112 0.000 1.149 161 T CB -0.548 68.347 68.868 0.044 0.000 0.860 161 T HN 0.358 nan 8.240 nan 0.000 0.449 162 Q N 0.718 120.546 119.800 0.046 0.000 2.268 162 Q HA -0.149 4.190 4.340 -0.002 0.000 0.210 162 Q C -0.115 175.736 176.000 -0.248 0.000 0.988 162 Q CA 1.092 56.797 55.803 -0.163 0.000 0.883 162 Q CB -0.425 28.149 28.738 -0.273 0.000 0.911 162 Q HN 0.633 nan 8.270 nan 0.000 0.430 163 F N 1.587 121.645 119.950 0.180 0.000 2.395 163 F HA 0.191 4.717 4.527 -0.002 0.000 0.347 163 F C 1.177 177.050 175.800 0.123 0.000 1.157 163 F CA -0.072 58.017 58.000 0.148 0.000 1.272 163 F CB 0.680 39.754 39.000 0.124 0.000 1.607 163 F HN 0.026 nan 8.300 nan 0.000 0.571 164 T N -2.724 111.972 114.554 0.237 0.000 3.098 164 T HA -0.167 4.182 4.350 -0.002 0.000 0.266 164 T C 2.134 176.936 174.700 0.169 0.000 1.145 164 T CA 0.736 62.941 62.100 0.175 0.000 1.092 164 T CB -0.177 68.778 68.868 0.144 0.000 0.908 164 T HN 0.357 nan 8.240 nan 0.000 0.526 165 R N 1.453 122.065 120.500 0.187 0.000 2.115 165 R HA -0.057 4.282 4.340 -0.002 0.000 0.230 165 R C 1.698 178.073 176.300 0.125 0.000 1.111 165 R CA 1.588 57.765 56.100 0.129 0.000 0.976 165 R CB -0.391 29.979 30.300 0.117 0.000 0.870 165 R HN 0.374 nan 8.270 nan 0.000 0.445 166 D N -0.932 119.555 120.400 0.146 0.000 2.091 166 D HA -0.108 4.531 4.640 -0.002 0.000 0.199 166 D C 1.772 178.128 176.300 0.094 0.000 0.980 166 D CA 2.156 56.227 54.000 0.118 0.000 0.831 166 D CB -0.525 40.359 40.800 0.140 0.000 0.987 166 D HN 0.415 nan 8.370 nan 0.000 0.460 167 T N -1.695 112.913 114.554 0.090 0.000 2.995 167 T HA -0.002 4.347 4.350 -0.002 0.000 0.269 167 T C 0.989 175.704 174.700 0.025 0.000 1.091 167 T CA 0.750 62.881 62.100 0.051 0.000 1.128 167 T CB -0.217 68.670 68.868 0.032 0.000 0.891 167 T HN 0.197 nan 8.240 nan 0.000 0.492 168 T N -1.083 113.501 114.554 0.050 0.000 2.932 168 T HA 0.614 4.963 4.350 -0.002 0.000 0.318 168 T C -1.147 173.593 174.700 0.068 0.000 1.265 168 T CA -1.053 61.074 62.100 0.045 0.000 1.036 168 T CB 1.404 70.320 68.868 0.079 0.000 1.209 168 T HN 0.301 nan 8.240 nan 0.000 0.484 169 C N 1.301 120.574 119.300 -0.044 0.000 2.609 169 C HA 0.728 5.187 4.460 -0.002 0.000 0.313 169 C C -1.147 173.684 174.990 -0.264 0.000 1.175 169 C CA -1.071 57.930 59.018 -0.029 0.000 1.434 169 C CB 0.364 28.107 27.740 0.004 0.000 2.005 169 C HN 0.970 nan 8.230 nan 0.000 0.471 170 W N 2.472 123.783 121.300 0.019 0.000 2.391 170 W HA 0.741 5.400 4.660 -0.002 0.000 0.311 170 W C -0.251 176.254 176.519 -0.022 0.000 1.087 170 W CA -0.704 56.641 57.345 -0.001 0.000 1.209 170 W CB 0.592 30.020 29.460 -0.055 0.000 1.273 170 W HN 0.407 nan 8.180 nan 0.000 0.482 171 I N 5.657 126.287 120.570 0.100 0.000 2.448 171 I HA 0.257 4.426 4.170 -0.002 0.000 0.281 171 I C -0.374 175.748 176.117 0.008 0.000 1.027 171 I CA -0.961 60.273 61.300 -0.110 0.000 1.111 171 I CB 0.230 38.146 38.000 -0.141 0.000 1.236 171 I HN 0.599 nan 8.210 nan 0.000 0.452 172 Y N 3.547 123.830 120.300 -0.027 0.000 2.892 172 Y HA -0.346 4.202 4.550 -0.002 0.000 0.465 172 Y C 1.931 177.867 175.900 0.060 0.000 1.195 172 Y CA 0.778 58.749 58.100 -0.216 0.000 2.512 172 Y CB -1.079 37.345 38.460 -0.060 0.000 1.230 172 Y HN 0.677 nan 8.280 nan 0.000 0.633 173 G N 1.239 110.318 108.800 0.464 0.000 3.337 173 G HA2 0.406 4.365 3.960 -0.002 0.000 0.226 173 G HA3 0.406 4.365 3.960 -0.002 0.000 0.226 173 G C 0.245 175.328 174.900 0.305 0.000 1.295 173 G CA 0.941 46.300 45.100 0.432 0.000 1.427 173 G HN 1.120 nan 8.290 nan 0.000 0.535 174 G N -2.221 106.744 108.800 0.275 0.000 2.430 174 G HA2 0.503 4.462 3.960 -0.002 0.000 0.300 174 G HA3 0.503 4.462 3.960 -0.002 0.000 0.300 174 G C -1.889 172.703 174.900 -0.512 0.000 1.330 174 G CA -0.003 44.876 45.100 -0.368 0.000 0.813 174 G HN 0.670 nan 8.290 nan 0.000 0.487 175 V N -0.519 118.868 119.914 -0.878 0.000 3.130 175 V HA 0.904 5.023 4.120 -0.002 0.000 0.310 175 V C -0.193 175.696 176.094 -0.341 0.000 1.158 175 V CA 0.182 61.942 62.300 -0.900 0.000 1.029 175 V CB 2.406 33.096 31.823 -1.889 0.000 1.057 175 V HN 1.665 nan 8.190 nan 0.000 0.436 176 T N 2.991 117.431 114.554 -0.189 0.000 2.823 176 T HA 0.668 5.017 4.350 -0.002 0.000 0.279 176 T C -0.729 173.955 174.700 -0.027 0.000 0.998 176 T CA -0.611 61.492 62.100 0.007 0.000 0.994 176 T CB 1.165 70.115 68.868 0.138 0.000 0.960 176 T HN 0.585 nan 8.240 nan 0.000 0.448 177 L N 3.568 124.783 121.223 -0.013 0.000 2.287 177 L HA 0.406 4.745 4.340 -0.002 0.000 0.280 177 L C -0.099 176.743 176.870 -0.047 0.000 1.055 177 L CA -1.033 53.786 54.840 -0.035 0.000 0.863 177 L CB 0.034 42.074 42.059 -0.033 0.000 1.245 177 L HN 0.596 nan 8.230 nan 0.000 0.432 178 N N 4.339 123.033 118.700 -0.010 0.000 2.452 178 N HA 0.175 4.914 4.740 -0.002 0.000 0.266 178 N C -2.391 173.100 175.510 -0.030 0.000 1.175 178 N CA -1.538 51.518 53.050 0.009 0.000 0.945 178 N CB 0.660 39.170 38.487 0.039 0.000 1.063 178 N HN 0.245 nan 8.380 nan 0.000 0.472 179 P HA 0.144 nan 4.420 nan 0.000 0.273 179 P C -0.001 177.299 177.300 -0.001 0.000 1.428 179 P CA -0.293 62.750 63.100 -0.095 0.000 0.995 179 P CB 0.249 31.804 31.700 -0.241 0.000 1.286 180 M N 2.661 122.278 119.600 0.028 0.000 2.252 180 M HA -0.030 4.449 4.480 -0.002 0.000 0.329 180 M C 1.369 177.701 176.300 0.053 0.000 1.101 180 M CA 0.144 55.485 55.300 0.068 0.000 1.117 180 M CB -0.493 32.168 32.600 0.102 0.000 1.563 180 M HN 0.358 nan 8.290 nan 0.000 0.445 181 Y N 2.292 122.543 120.300 -0.081 0.000 2.079 181 Y HA -0.144 4.405 4.550 -0.002 0.000 0.267 181 Y C 0.649 176.437 175.900 -0.188 0.000 1.104 181 Y CA 1.339 59.301 58.100 -0.231 0.000 1.086 181 Y CB -0.382 37.804 38.460 -0.457 0.000 0.989 181 Y HN 0.633 nan 8.280 nan 0.000 0.477 182 W N 0.638 121.996 121.300 0.096 0.000 1.731 182 W HA -0.031 4.628 4.660 -0.002 0.000 0.334 182 W C -1.303 175.202 176.519 -0.023 0.000 1.377 182 W CA -0.851 56.507 57.345 0.022 0.000 1.549 182 W CB -0.617 28.922 29.460 0.132 0.000 1.420 182 W HN 0.077 nan 8.180 nan 0.000 0.729 183 P HA 0.051 nan 4.420 nan 0.000 0.215 183 P C 0.351 177.735 177.300 0.140 0.000 1.134 183 P CA 1.081 64.287 63.100 0.176 0.000 0.894 183 P CB 0.053 31.839 31.700 0.143 0.000 0.805 184 A N 0.292 123.194 122.820 0.137 0.000 2.604 184 A HA 0.113 4.432 4.320 -0.002 0.000 0.248 184 A C 1.187 178.847 177.584 0.125 0.000 1.466 184 A CA 0.494 52.587 52.037 0.093 0.000 1.222 184 A CB -1.192 17.836 19.000 0.047 0.000 0.945 184 A HN 0.043 nan 8.150 nan 0.000 0.600 185 R N -1.690 118.898 120.500 0.146 0.000 2.467 185 R HA 0.048 4.387 4.340 -0.002 0.000 0.253 185 R C 1.438 177.804 176.300 0.110 0.000 0.910 185 R CA 0.058 56.246 56.100 0.147 0.000 1.167 185 R CB 0.051 30.479 30.300 0.212 0.000 1.748 185 R HN 0.539 nan 8.270 nan 0.000 0.465 186 R N 1.068 121.625 120.500 0.096 0.000 2.073 186 R HA -0.051 4.287 4.340 -0.002 0.000 0.234 186 R C 1.633 177.964 176.300 0.052 0.000 1.134 186 R CA 1.012 57.151 56.100 0.066 0.000 0.952 186 R CB -0.168 30.164 30.300 0.054 0.000 0.850 186 R HN 0.049 nan 8.270 nan 0.000 0.433 187 Q N 1.122 120.951 119.800 0.049 0.000 2.297 187 Q HA -0.176 4.163 4.340 -0.002 0.000 0.208 187 Q C 1.722 177.745 176.000 0.038 0.000 0.981 187 Q CA 1.391 57.218 55.803 0.040 0.000 0.876 187 Q CB -0.025 28.733 28.738 0.035 0.000 0.921 187 Q HN 0.576 nan 8.270 nan 0.000 0.446 188 E N -0.244 119.980 120.200 0.041 0.000 2.028 188 E HA -0.109 4.239 4.350 -0.002 0.000 0.191 188 E C 1.953 178.560 176.600 0.012 0.000 0.988 188 E CA 1.466 57.883 56.400 0.028 0.000 0.799 188 E CB -0.068 29.662 29.700 0.049 0.000 0.755 188 E HN 0.277 nan 8.360 nan 0.000 0.447 189 T N 1.982 116.547 114.554 0.017 0.000 2.822 189 T HA -0.183 4.166 4.350 -0.002 0.000 0.270 189 T C 1.811 176.521 174.700 0.017 0.000 1.064 189 T CA 0.849 62.946 62.100 -0.004 0.000 1.131 189 T CB -0.234 68.636 68.868 0.005 0.000 0.858 189 T HN 0.026 nan 8.240 nan 0.000 0.483 190 L N 1.032 122.293 121.223 0.063 0.000 1.970 190 L HA -0.039 4.300 4.340 -0.002 0.000 0.212 190 L C 2.194 179.169 176.870 0.174 0.000 1.071 190 L CA 1.672 56.603 54.840 0.151 0.000 0.751 190 L CB -0.743 41.383 42.059 0.112 0.000 0.889 190 L HN 0.247 nan 8.230 nan 0.000 0.432 191 L N -1.244 120.027 121.223 0.080 0.000 1.971 191 L HA -0.270 4.069 4.340 -0.002 0.000 0.215 191 L C 2.359 179.197 176.870 -0.054 0.000 1.072 191 L CA 2.138 56.998 54.840 0.034 0.000 0.758 191 L CB -1.490 40.564 42.059 -0.009 0.000 0.889 191 L HN 0.287 nan 8.230 nan 0.000 0.433 192 T N -1.285 113.182 114.554 -0.145 0.000 2.881 192 T HA -0.146 4.202 4.350 -0.002 0.000 0.270 192 T C 1.847 176.255 174.700 -0.486 0.000 1.068 192 T CA 1.666 63.544 62.100 -0.371 0.000 1.131 192 T CB -0.252 68.355 68.868 -0.435 0.000 0.871 192 T HN 0.378 nan 8.240 nan 0.000 0.479 193 T N 1.662 116.088 114.554 -0.214 0.000 2.904 193 T HA 0.103 4.452 4.350 -0.002 0.000 0.267 193 T C 2.410 177.014 174.700 -0.159 0.000 1.059 193 T CA 0.889 62.907 62.100 -0.138 0.000 1.137 193 T CB -0.336 68.595 68.868 0.105 0.000 0.879 193 T HN 0.430 nan 8.240 nan 0.000 0.467 194 A N 1.064 123.824 122.820 -0.099 0.000 1.969 194 A HA 0.060 4.378 4.320 -0.002 0.000 0.218 194 A C 2.223 179.821 177.584 0.022 0.000 1.169 194 A CA 0.906 52.867 52.037 -0.126 0.000 0.635 194 A CB -0.657 18.385 19.000 0.071 0.000 0.810 194 A HN 0.501 nan 8.150 nan 0.000 0.445 195 I N -1.520 119.032 120.570 -0.031 0.000 2.202 195 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 195 I C 2.259 178.442 176.117 0.111 0.000 1.091 195 I CA 1.166 62.492 61.300 0.043 0.000 1.368 195 I CB -0.391 37.547 38.000 -0.103 0.000 1.058 195 I HN 0.336 nan 8.210 nan 0.000 0.410 196 Y N 1.030 121.189 120.300 -0.236 0.000 2.274 196 Y HA -0.221 4.328 4.550 -0.002 0.000 0.290 196 Y C 2.534 178.466 175.900 0.053 0.000 1.145 196 Y CA 0.993 58.963 58.100 -0.218 0.000 1.203 196 Y CB -0.922 37.419 38.460 -0.199 0.000 0.984 196 Y HN 0.186 nan 8.280 nan 0.000 0.533 197 K N -0.691 119.729 120.400 0.033 0.000 2.005 197 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 197 K C 1.750 178.145 176.600 -0.341 0.000 1.044 197 K CA 1.361 57.493 56.287 -0.259 0.000 0.942 197 K CB -0.293 31.805 32.500 -0.670 0.000 0.727 197 K HN 0.056 nan 8.250 nan 0.000 0.439 198 F N -0.050 119.880 119.950 -0.033 0.000 2.262 198 F HA 0.093 4.619 4.527 -0.002 0.000 0.292 198 F C 1.106 176.968 175.800 0.104 0.000 1.081 198 F CA 0.237 58.237 58.000 -0.000 0.000 1.355 198 F CB -0.719 38.239 39.000 -0.070 0.000 1.069 198 F HN 0.104 nan 8.300 nan 0.000 0.506 199 H N 2.300 121.550 119.070 0.300 0.000 3.064 199 H HA -0.019 4.536 4.556 -0.002 0.000 0.329 199 H C -1.761 173.713 175.328 0.243 0.000 1.020 199 H CA -0.888 55.326 56.048 0.278 0.000 1.402 199 H CB 0.680 30.659 29.762 0.361 0.000 1.379 199 H HN -0.152 nan 8.280 nan 0.000 0.594 200 P HA -0.230 nan 4.420 nan 0.000 0.216 200 P C 0.761 178.086 177.300 0.042 0.000 1.157 200 P CA 2.003 65.042 63.100 -0.102 0.000 0.880 200 P CB 0.205 31.749 31.700 -0.261 0.000 0.791 201 E N -2.655 117.653 120.200 0.180 0.000 2.274 201 E HA -0.101 4.247 4.350 -0.002 0.000 0.194 201 E C 1.354 177.789 176.600 -0.274 0.000 0.996 201 E CA 0.771 57.119 56.400 -0.086 0.000 0.840 201 E CB -0.280 29.288 29.700 -0.220 0.000 0.772 201 E HN 0.324 nan 8.360 nan 0.000 0.491 202 F N -0.333 119.752 119.950 0.225 0.000 2.500 202 F HA 0.234 4.760 4.527 -0.002 0.000 0.285 202 F C 2.223 178.181 175.800 0.264 0.000 1.088 202 F CA 0.429 58.577 58.000 0.246 0.000 1.432 202 F CB -0.440 38.710 39.000 0.251 0.000 1.131 202 F HN -0.070 nan 8.300 nan 0.000 0.582 203 A N 0.696 123.712 122.820 0.328 0.000 1.892 203 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 203 A C 1.791 179.414 177.584 0.064 0.000 1.188 203 A CA 2.160 54.287 52.037 0.150 0.000 0.631 203 A CB -0.775 18.278 19.000 0.088 0.000 0.822 203 A HN 0.369 nan 8.150 nan 0.000 0.447 204 N N -0.048 118.687 118.700 0.058 0.000 2.398 204 N HA 0.225 4.964 4.740 -0.002 0.000 0.188 204 N C 0.345 175.854 175.510 -0.001 0.000 1.122 204 N CA 0.797 53.850 53.050 0.006 0.000 0.866 204 N CB -0.142 38.343 38.487 -0.004 0.000 0.970 204 N HN 0.495 nan 8.380 nan 0.000 0.462 205 A N 0.685 123.538 122.820 0.054 0.000 2.295 205 A HA 0.347 4.666 4.320 -0.002 0.000 0.318 205 A C 0.089 177.657 177.584 -0.027 0.000 1.134 205 A CA -0.514 51.568 52.037 0.074 0.000 0.827 205 A CB 1.058 20.164 19.000 0.175 0.000 1.136 205 A HN 0.096 nan 8.150 nan 0.000 0.493 206 E N 0.357 120.553 120.200 -0.007 0.000 2.259 206 E HA 0.520 4.869 4.350 -0.002 0.000 0.281 206 E C -1.217 175.414 176.600 0.053 0.000 1.027 206 E CA 0.234 56.577 56.400 -0.095 0.000 0.838 206 E CB 0.797 30.475 29.700 -0.036 0.000 1.066 206 E HN 0.535 nan 8.360 nan 0.000 0.401 207 F N -0.367 119.582 119.950 -0.002 0.000 2.793 207 F HA 0.383 4.909 4.527 -0.002 0.000 0.316 207 F C -1.181 174.505 175.800 -0.191 0.000 1.147 207 F CA -1.329 56.655 58.000 -0.027 0.000 0.930 207 F CB 0.833 39.921 39.000 0.148 0.000 1.277 207 F HN 0.192 nan 8.300 nan 0.000 0.443 208 E N 1.218 121.323 120.200 -0.158 0.000 2.222 208 E HA 0.653 5.002 4.350 -0.002 0.000 0.272 208 E C -1.138 175.121 176.600 -0.568 0.000 0.982 208 E CA -0.754 55.329 56.400 -0.528 0.000 0.842 208 E CB 1.195 30.227 29.700 -1.112 0.000 1.144 208 E HN 0.578 nan 8.360 nan 0.000 0.397 209 I N 4.761 125.113 120.570 -0.363 0.000 2.307 209 I HA 0.100 4.269 4.170 -0.002 0.000 0.287 209 I C 0.129 176.170 176.117 -0.127 0.000 1.054 209 I CA -0.271 60.894 61.300 -0.225 0.000 1.218 209 I CB -0.132 37.832 38.000 -0.060 0.000 1.398 209 I HN 0.803 nan 8.210 nan 0.000 0.475 210 W N 4.907 126.220 121.300 0.022 0.000 2.409 210 W HA -0.085 4.573 4.660 -0.002 0.000 0.299 210 W C 0.631 177.231 176.519 0.135 0.000 1.203 210 W CA 0.406 57.785 57.345 0.056 0.000 1.298 210 W CB 0.062 29.535 29.460 0.021 0.000 1.127 210 W HN 0.432 nan 8.180 nan 0.000 0.528 211 Y N -0.835 119.572 120.300 0.178 0.000 2.670 211 Y HA 0.567 5.116 4.550 -0.002 0.000 0.334 211 Y C 0.300 176.228 175.900 0.047 0.000 1.185 211 Y CA -0.842 57.319 58.100 0.101 0.000 1.053 211 Y CB 1.015 39.516 38.460 0.068 0.000 1.298 211 Y HN 0.060 nan 8.280 nan 0.000 0.459 212 G N 2.821 111.061 108.800 -0.933 0.000 2.699 212 G HA2 0.334 4.293 3.960 -0.002 0.000 0.686 212 G HA3 0.334 4.293 3.960 -0.002 0.000 0.686 212 G C -1.730 173.039 174.900 -0.218 0.000 1.301 212 G CA -0.189 44.540 45.100 -0.617 0.000 0.816 212 G HN 1.345 nan 8.290 nan 0.000 0.595 213 D N 0.764 121.134 120.400 -0.051 0.000 2.266 213 D HA 0.280 4.919 4.640 -0.002 0.000 0.174 213 D C -1.976 174.414 176.300 0.149 0.000 1.096 213 D CA -0.534 53.518 54.000 0.087 0.000 0.853 213 D CB 0.930 41.779 40.800 0.081 0.000 3.128 213 D HN 0.095 nan 8.370 nan 0.000 0.484 214 P HA -0.026 nan 4.420 nan 0.000 0.217 214 P C 0.647 177.960 177.300 0.023 0.000 1.150 214 P CA 0.859 64.001 63.100 0.071 0.000 0.832 214 P CB 0.356 32.105 31.700 0.082 0.000 0.787 215 D N -1.170 119.234 120.400 0.005 0.000 2.317 215 D HA -0.046 4.593 4.640 -0.002 0.000 0.211 215 D C 0.947 177.209 176.300 -0.063 0.000 0.966 215 D CA 0.857 54.823 54.000 -0.058 0.000 0.876 215 D CB -0.023 40.740 40.800 -0.062 0.000 0.927 215 D HN 0.235 nan 8.370 nan 0.000 0.519 216 K N 0.657 121.015 120.400 -0.070 0.000 2.095 216 K HA 0.048 4.366 4.320 -0.002 0.000 0.252 216 K C 0.637 177.111 176.600 -0.210 0.000 0.977 216 K CA -0.553 55.614 56.287 -0.201 0.000 0.900 216 K CB 1.874 34.156 32.500 -0.363 0.000 1.060 216 K HN -0.346 nan 8.250 nan 0.000 0.449 217 D N 0.690 120.948 120.400 -0.237 0.000 2.137 217 D HA -0.115 4.524 4.640 -0.002 0.000 0.202 217 D C 0.163 176.426 176.300 -0.063 0.000 0.970 217 D CA 1.478 55.408 54.000 -0.116 0.000 0.837 217 D CB 0.220 40.969 40.800 -0.085 0.000 0.981 217 D HN 0.701 nan 8.370 nan 0.000 0.475 218 H N -1.649 117.408 119.070 -0.021 0.000 4.392 218 H HA -0.212 4.342 4.556 -0.002 0.000 0.131 218 H C 1.454 176.787 175.328 0.008 0.000 0.736 218 H CA 1.318 57.366 56.048 0.001 0.000 1.251 218 H CB -1.559 28.206 29.762 0.005 0.000 0.781 218 H HN 0.409 nan 8.280 nan 0.000 0.503 219 G N 0.259 109.098 108.800 0.065 0.000 2.651 219 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.315 219 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.315 219 G C 0.962 175.881 174.900 0.032 0.000 1.258 219 G CA 2.381 47.498 45.100 0.029 0.000 1.002 219 G HN 1.009 nan 8.290 nan 0.000 0.551 220 S N -0.343 115.369 115.700 0.021 0.000 2.803 220 S HA 0.517 4.986 4.470 -0.002 0.000 0.228 220 S C 0.559 175.182 174.600 0.039 0.000 0.953 220 S CA 0.808 59.015 58.200 0.011 0.000 0.983 220 S CB 0.432 63.632 63.200 -0.000 0.000 0.784 220 S HN 0.792 nan 8.310 nan 0.000 0.498 221 S N 3.306 119.055 115.700 0.082 0.000 2.404 221 S HA 0.523 4.992 4.470 -0.002 0.000 0.309 221 S C 0.216 174.876 174.600 0.100 0.000 1.076 221 S CA -0.623 57.643 58.200 0.110 0.000 1.095 221 S CB 0.735 64.069 63.200 0.224 0.000 0.972 221 S HN 0.693 nan 8.310 nan 0.000 0.484 222 T N 1.861 116.453 114.554 0.063 0.000 2.900 222 T HA 0.772 5.120 4.350 -0.002 0.000 0.295 222 T C -0.801 173.919 174.700 0.033 0.000 1.044 222 T CA -0.836 61.300 62.100 0.060 0.000 0.995 222 T CB 1.330 70.257 68.868 0.098 0.000 1.072 222 T HN 0.454 nan 8.240 nan 0.000 0.473 223 L N 1.052 122.298 121.223 0.039 0.000 2.455 223 L HA 0.667 5.005 4.340 -0.002 0.000 0.264 223 L C -1.357 175.531 176.870 0.029 0.000 0.968 223 L CA -0.557 54.290 54.840 0.012 0.000 0.827 223 L CB 2.041 44.105 42.059 0.007 0.000 1.317 223 L HN 0.838 nan 8.230 nan 0.000 0.407 224 E N 2.537 122.747 120.200 0.018 0.000 2.246 224 E HA 0.250 4.599 4.350 -0.002 0.000 0.266 224 E C 0.354 176.978 176.600 0.040 0.000 0.880 224 E CA -0.174 56.247 56.400 0.036 0.000 0.762 224 E CB 2.139 31.856 29.700 0.029 0.000 1.180 224 E HN 0.882 nan 8.360 nan 0.000 0.416 225 G N 2.903 111.738 108.800 0.059 0.000 2.556 225 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.220 225 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.220 225 G C 1.331 176.286 174.900 0.091 0.000 1.156 225 G CA 1.156 46.298 45.100 0.071 0.000 0.766 225 G HN 0.673 nan 8.290 nan 0.000 0.583 226 G N 0.362 109.220 108.800 0.096 0.000 2.517 226 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.222 226 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.222 226 G C 1.390 176.367 174.900 0.127 0.000 1.109 226 G CA 1.347 46.526 45.100 0.131 0.000 0.746 226 G HN 0.430 nan 8.290 nan 0.000 0.576 227 D N -0.490 119.956 120.400 0.077 0.000 2.347 227 D HA 0.071 4.710 4.640 -0.002 0.000 0.213 227 D C 0.646 176.990 176.300 0.075 0.000 0.985 227 D CA 0.227 54.262 54.000 0.058 0.000 0.879 227 D CB 0.632 41.437 40.800 0.009 0.000 0.919 227 D HN 0.133 nan 8.370 nan 0.000 0.526 228 V N 1.710 121.676 119.914 0.085 0.000 2.394 228 V HA 0.391 4.510 4.120 -0.002 0.000 0.282 228 V C 0.129 176.290 176.094 0.112 0.000 1.031 228 V CA -0.255 62.086 62.300 0.068 0.000 0.881 228 V CB 1.751 33.586 31.823 0.020 0.000 0.982 228 V HN -0.066 nan 8.190 nan 0.000 0.451 229 M N 7.385 127.047 119.600 0.103 0.000 2.122 229 M HA 0.344 4.823 4.480 -0.002 0.000 0.269 229 M C -2.957 173.356 176.300 0.022 0.000 0.954 229 M CA -1.300 54.077 55.300 0.128 0.000 0.998 229 M CB 3.060 35.825 32.600 0.275 0.000 1.755 229 M HN 0.322 nan 8.290 nan 0.000 0.459 230 P HA 0.196 nan 4.420 nan 0.000 0.266 230 P C 0.351 177.566 177.300 -0.141 0.000 1.586 230 P CA -0.135 62.787 63.100 -0.296 0.000 1.088 230 P CB -0.311 31.000 31.700 -0.650 0.000 1.584 231 I N -0.237 120.313 120.570 -0.034 0.000 3.686 231 I HA 0.335 4.503 4.170 -0.002 0.000 0.308 231 I C 0.632 176.747 176.117 -0.002 0.000 1.254 231 I CA -0.119 61.129 61.300 -0.087 0.000 1.175 231 I CB -0.893 37.041 38.000 -0.110 0.000 1.009 231 I HN 0.368 nan 8.210 nan 0.000 0.459 232 G N 2.188 111.094 108.800 0.177 0.000 2.795 232 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.664 232 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.664 232 G C 0.083 175.104 174.900 0.202 0.000 1.381 232 G CA -0.079 45.182 45.100 0.268 0.000 0.853 232 G HN 0.710 nan 8.290 nan 0.000 0.545 233 N N -1.179 117.597 118.700 0.127 0.000 2.782 233 N HA 0.074 4.813 4.740 -0.002 0.000 0.251 233 N C 1.936 177.477 175.510 0.051 0.000 1.101 233 N CA 3.073 56.163 53.050 0.065 0.000 0.764 233 N CB -1.076 37.450 38.487 0.065 0.000 1.122 233 N HN 2.719 nan 8.380 nan 0.000 0.561 234 G N -2.694 106.111 108.800 0.009 0.000 2.175 234 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.265 234 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.265 234 G C 0.106 175.114 174.900 0.179 0.000 0.979 234 G CA 0.556 45.637 45.100 -0.031 0.000 0.663 234 G HN 0.727 nan 8.290 nan 0.000 0.533 235 V N 0.525 120.573 119.914 0.223 0.000 2.509 235 V HA 0.624 4.743 4.120 -0.002 0.000 0.284 235 V C 0.550 176.759 176.094 0.191 0.000 1.047 235 V CA -0.608 61.802 62.300 0.184 0.000 0.952 235 V CB 1.818 33.721 31.823 0.132 0.000 0.988 235 V HN 0.244 nan 8.190 nan 0.000 0.469 236 V N 6.006 125.990 119.914 0.118 0.000 2.680 236 V HA 0.524 4.643 4.120 -0.002 0.000 0.309 236 V C -0.369 175.759 176.094 0.056 0.000 1.052 236 V CA -0.650 61.666 62.300 0.027 0.000 0.908 236 V CB 1.969 33.749 31.823 -0.072 0.000 1.001 236 V HN 0.621 nan 8.190 nan 0.000 0.431 237 L N 5.500 126.771 121.223 0.079 0.000 2.313 237 L HA 0.662 5.001 4.340 -0.002 0.000 0.283 237 L C -0.841 176.084 176.870 0.092 0.000 1.013 237 L CA -0.380 54.537 54.840 0.129 0.000 0.816 237 L CB 1.552 43.749 42.059 0.230 0.000 1.236 237 L HN 0.460 nan 8.230 nan 0.000 0.419 238 I N 2.262 122.873 120.570 0.068 0.000 2.478 238 I HA 0.369 4.538 4.170 -0.002 0.000 0.287 238 I C 0.523 176.651 176.117 0.019 0.000 1.042 238 I CA -0.541 60.774 61.300 0.025 0.000 1.067 238 I CB 2.021 40.004 38.000 -0.027 0.000 1.233 238 I HN 0.631 nan 8.210 nan 0.000 0.431 239 G N 5.757 114.557 108.800 0.000 0.000 2.403 239 G HA2 0.469 4.428 3.960 -0.002 0.000 0.259 239 G HA3 0.469 4.428 3.960 -0.002 0.000 0.259 239 G C -0.593 174.279 174.900 -0.047 0.000 1.244 239 G CA -0.425 44.649 45.100 -0.044 0.000 0.849 239 G HN 0.652 nan 8.290 nan 0.000 0.532 240 M N 4.065 123.634 119.600 -0.053 0.000 2.044 240 M HA 0.596 5.074 4.480 -0.002 0.000 0.333 240 M C 0.311 176.570 176.300 -0.068 0.000 1.004 240 M CA -0.155 55.110 55.300 -0.058 0.000 0.954 240 M CB 0.980 33.550 32.600 -0.050 0.000 1.468 240 M HN 0.637 nan 8.290 nan 0.000 0.414 241 G N 2.815 111.564 108.800 -0.085 0.000 3.265 241 G HA2 0.185 4.144 3.960 -0.002 0.000 0.171 241 G HA3 0.185 4.144 3.960 -0.002 0.000 0.171 241 G C -0.029 174.789 174.900 -0.136 0.000 1.110 241 G CA 0.257 45.298 45.100 -0.099 0.000 0.855 241 G HN 0.690 nan 8.290 nan 0.000 0.658 242 E N -0.110 119.973 120.200 -0.196 0.000 2.230 242 E HA 0.091 4.440 4.350 -0.002 0.000 0.192 242 E C 1.989 178.270 176.600 -0.533 0.000 0.987 242 E CA 0.961 57.161 56.400 -0.333 0.000 0.841 242 E CB 0.061 29.549 29.700 -0.354 0.000 0.783 242 E HN 0.360 nan 8.360 nan 0.000 0.481 243 R N -0.013 120.253 120.500 -0.390 0.000 2.307 243 R HA 0.306 4.644 4.340 -0.002 0.000 0.200 243 R C 0.107 176.353 176.300 -0.090 0.000 0.893 243 R CA 0.164 56.075 56.100 -0.316 0.000 1.042 243 R CB 0.663 30.815 30.300 -0.246 0.000 1.059 243 R HN -0.065 nan 8.270 nan 0.000 0.530 244 S N 2.143 117.786 115.700 -0.095 0.000 2.474 244 S HA 0.193 4.662 4.470 -0.002 0.000 0.320 244 S C 0.078 174.638 174.600 -0.066 0.000 1.067 244 S CA -0.596 57.567 58.200 -0.061 0.000 1.127 244 S CB 1.420 64.584 63.200 -0.061 0.000 0.971 244 S HN 0.274 nan 8.310 nan 0.000 0.472 245 S N 2.864 118.536 115.700 -0.046 0.000 2.669 245 S HA 0.312 4.781 4.470 -0.002 0.000 0.270 245 S C 1.289 175.845 174.600 -0.072 0.000 1.225 245 S CA -0.889 57.283 58.200 -0.047 0.000 0.991 245 S CB 0.712 63.904 63.200 -0.013 0.000 0.987 245 S HN 0.805 nan 8.310 nan 0.000 0.552 246 R N 0.383 120.837 120.500 -0.077 0.000 2.148 246 R HA -0.034 4.304 4.340 -0.002 0.000 0.223 246 R C 1.642 177.886 176.300 -0.093 0.000 1.088 246 R CA 1.079 57.120 56.100 -0.098 0.000 0.985 246 R CB -0.601 29.632 30.300 -0.112 0.000 0.880 246 R HN 0.646 nan 8.270 nan 0.000 0.451 247 Q N 1.181 120.941 119.800 -0.067 0.000 2.119 247 Q HA 0.039 4.377 4.340 -0.002 0.000 0.201 247 Q C 2.236 178.197 176.000 -0.066 0.000 0.972 247 Q CA 2.009 57.782 55.803 -0.049 0.000 0.847 247 Q CB -0.111 28.623 28.738 -0.007 0.000 0.903 247 Q HN 0.521 nan 8.270 nan 0.000 0.433 248 A N 0.357 123.119 122.820 -0.096 0.000 1.872 248 A HA -0.104 4.215 4.320 -0.002 0.000 0.214 248 A C 2.071 179.410 177.584 -0.409 0.000 1.187 248 A CA 0.946 52.819 52.037 -0.273 0.000 0.614 248 A CB -0.615 18.278 19.000 -0.178 0.000 0.826 248 A HN 0.313 nan 8.150 nan 0.000 0.442 249 I N 0.034 120.455 120.570 -0.249 0.000 2.151 249 I HA -0.271 3.898 4.170 -0.002 0.000 0.243 249 I C 2.667 178.658 176.117 -0.209 0.000 1.080 249 I CA 1.408 62.574 61.300 -0.224 0.000 1.339 249 I CB -0.603 37.312 38.000 -0.142 0.000 1.039 249 I HN 0.399 nan 8.210 nan 0.000 0.409 250 G N -0.486 108.225 108.800 -0.149 0.000 2.422 250 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.218 250 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.218 250 G C 1.588 176.430 174.900 -0.097 0.000 1.140 250 G CA 0.356 45.403 45.100 -0.089 0.000 0.775 250 G HN 0.407 nan 8.290 nan 0.000 0.545 251 Q N -0.375 119.336 119.800 -0.148 0.000 2.123 251 Q HA 0.003 4.341 4.340 -0.002 0.000 0.199 251 Q C 2.837 178.749 176.000 -0.146 0.000 0.966 251 Q CA 0.942 56.696 55.803 -0.081 0.000 0.845 251 Q CB -0.098 28.661 28.738 0.036 0.000 0.907 251 Q HN 0.362 nan 8.270 nan 0.000 0.439 252 V N 0.877 120.564 119.914 -0.379 0.000 2.287 252 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 252 V C 2.199 178.104 176.094 -0.315 0.000 1.053 252 V CA 1.953 64.058 62.300 -0.325 0.000 1.027 252 V CB -0.885 30.698 31.823 -0.400 0.000 0.646 252 V HN 0.415 nan 8.190 nan 0.000 0.447 253 A N -1.192 121.406 122.820 -0.371 0.000 2.015 253 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 253 A C 2.235 179.481 177.584 -0.564 0.000 1.163 253 A CA 1.801 53.428 52.037 -0.683 0.000 0.646 253 A CB -0.449 18.205 19.000 -0.577 0.000 0.806 253 A HN 0.605 nan 8.150 nan 0.000 0.448 254 Q N -0.772 118.949 119.800 -0.132 0.000 2.123 254 Q HA -0.112 4.227 4.340 -0.002 0.000 0.199 254 Q C 2.241 178.284 176.000 0.071 0.000 0.966 254 Q CA 1.547 57.401 55.803 0.085 0.000 0.845 254 Q CB -0.125 28.687 28.738 0.123 0.000 0.907 254 Q HN 0.598 nan 8.270 nan 0.000 0.439 255 S N -0.294 115.420 115.700 0.023 0.000 2.395 255 S HA 0.008 4.477 4.470 -0.002 0.000 0.225 255 S C 1.880 176.468 174.600 -0.021 0.000 1.027 255 S CA 0.361 58.621 58.200 0.100 0.000 0.965 255 S CB -0.076 63.252 63.200 0.213 0.000 0.812 255 S HN 0.389 nan 8.310 nan 0.000 0.482 256 L N 0.105 121.151 121.223 -0.294 0.000 1.994 256 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 256 L C 2.200 178.935 176.870 -0.225 0.000 1.071 256 L CA 1.333 55.829 54.840 -0.573 0.000 0.745 256 L CB -0.684 40.947 42.059 -0.713 0.000 0.892 256 L HN 0.316 nan 8.230 nan 0.000 0.431 257 F N 0.237 120.118 119.950 -0.114 0.000 2.216 257 F HA -0.158 4.368 4.527 -0.002 0.000 0.300 257 F C 2.560 178.348 175.800 -0.020 0.000 1.085 257 F CA 0.829 58.795 58.000 -0.057 0.000 1.326 257 F CB -1.226 37.758 39.000 -0.027 0.000 1.027 257 F HN 0.025 nan 8.300 nan 0.000 0.497 258 A N -0.222 122.711 122.820 0.190 0.000 1.929 258 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 258 A C 2.003 179.669 177.584 0.137 0.000 1.176 258 A CA 1.096 53.222 52.037 0.148 0.000 0.628 258 A CB -0.331 18.757 19.000 0.146 0.000 0.816 258 A HN 0.166 nan 8.150 nan 0.000 0.444 259 K N -0.411 120.082 120.400 0.155 0.000 2.446 259 K HA 0.191 4.510 4.320 -0.002 0.000 0.203 259 K C 0.678 177.366 176.600 0.147 0.000 1.027 259 K CA 0.485 56.893 56.287 0.202 0.000 1.166 259 K CB -0.224 32.524 32.500 0.413 0.000 0.869 259 K HN 0.566 nan 8.250 nan 0.000 0.504 260 G N 1.945 110.802 108.800 0.095 0.000 2.395 260 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.292 260 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.292 260 G C 0.728 175.646 174.900 0.029 0.000 0.953 260 G CA 0.575 45.716 45.100 0.068 0.000 1.207 260 G HN 0.435 nan 8.290 nan 0.000 0.503 261 A N -0.895 121.892 122.820 -0.054 0.000 2.085 261 A HA 0.825 5.144 4.320 -0.002 0.000 0.208 261 A C 1.396 178.903 177.584 -0.128 0.000 1.191 261 A CA 1.727 53.700 52.037 -0.107 0.000 0.799 261 A CB 0.434 19.202 19.000 -0.388 0.000 0.877 261 A HN 2.177 nan 8.150 nan 0.000 0.473 262 A N -0.848 121.944 122.820 -0.046 0.000 2.515 262 A HA 0.682 5.001 4.320 -0.002 0.000 0.296 262 A C -0.016 177.694 177.584 0.210 0.000 1.094 262 A CA -0.278 51.802 52.037 0.072 0.000 0.718 262 A CB 0.865 19.912 19.000 0.078 0.000 1.307 262 A HN 0.128 nan 8.150 nan 0.000 0.408 263 E N -0.373 119.949 120.200 0.203 0.000 2.372 263 E HA 0.113 4.462 4.350 -0.002 0.000 0.201 263 E C 0.414 177.162 176.600 0.247 0.000 0.938 263 E CA 0.246 56.748 56.400 0.169 0.000 0.944 263 E CB 0.684 30.415 29.700 0.052 0.000 0.937 263 E HN 0.549 nan 8.360 nan 0.000 0.495 264 R N 0.582 121.293 120.500 0.352 0.000 2.566 264 R HA 0.354 4.693 4.340 -0.002 0.000 0.271 264 R C -1.931 174.560 176.300 0.318 0.000 1.071 264 R CA -0.380 55.935 56.100 0.359 0.000 0.915 264 R CB 1.840 32.235 30.300 0.158 0.000 1.228 264 R HN -0.168 nan 8.270 nan 0.000 0.449 265 V N 6.176 126.295 119.914 0.342 0.000 2.357 265 V HA 0.409 4.528 4.120 -0.002 0.000 0.284 265 V C 0.027 176.213 176.094 0.153 0.000 1.018 265 V CA -0.587 61.790 62.300 0.128 0.000 0.841 265 V CB 1.477 33.263 31.823 -0.062 0.000 0.991 265 V HN 0.678 nan 8.190 nan 0.000 0.437 266 I N 5.577 126.225 120.570 0.129 0.000 2.297 266 I HA 0.262 4.431 4.170 -0.002 0.000 0.291 266 I C -0.068 176.147 176.117 0.164 0.000 1.033 266 I CA -0.391 60.997 61.300 0.147 0.000 1.253 266 I CB 1.586 39.656 38.000 0.117 0.000 1.396 266 I HN 0.290 nan 8.210 nan 0.000 0.476 267 V N 6.825 126.854 119.914 0.192 0.000 2.455 267 V HA 0.263 4.382 4.120 -0.002 0.000 0.273 267 V C 0.707 176.930 176.094 0.213 0.000 1.045 267 V CA -0.401 62.002 62.300 0.172 0.000 0.976 267 V CB 1.114 33.036 31.823 0.166 0.000 0.993 267 V HN 0.808 nan 8.190 nan 0.000 0.475 268 A N 4.691 127.579 122.820 0.112 0.000 2.366 268 A HA 0.664 4.983 4.320 -0.002 0.000 0.322 268 A C 0.646 178.207 177.584 -0.038 0.000 1.397 268 A CA -0.099 51.926 52.037 -0.021 0.000 0.984 268 A CB 0.158 18.942 19.000 -0.361 0.000 1.149 268 A HN 0.968 nan 8.150 nan 0.000 0.540 269 G N 2.138 110.982 108.800 0.074 0.000 2.333 269 G HA2 0.502 4.461 3.960 -0.002 0.000 0.290 269 G HA3 0.502 4.461 3.960 -0.002 0.000 0.290 269 G C -0.316 174.578 174.900 -0.010 0.000 1.150 269 G CA -0.263 44.878 45.100 0.068 0.000 0.895 269 G HN 0.531 nan 8.290 nan 0.000 0.444 270 L N 3.774 124.967 121.223 -0.049 0.000 2.421 270 L HA 0.428 4.767 4.340 -0.002 0.000 0.263 270 L C -1.353 175.501 176.870 -0.027 0.000 1.122 270 L CA -1.405 53.399 54.840 -0.061 0.000 0.804 270 L CB 0.829 42.845 42.059 -0.072 0.000 1.150 270 L HN 0.373 nan 8.230 nan 0.000 0.457 271 P HA 0.162 nan 4.420 nan 0.000 0.276 271 P C -0.736 176.555 177.300 -0.015 0.000 1.252 271 P CA -0.666 62.427 63.100 -0.011 0.000 0.802 271 P CB 0.667 32.361 31.700 -0.009 0.000 1.035 272 K N 0.571 120.964 120.400 -0.012 0.000 2.230 272 K HA 0.388 4.707 4.320 -0.002 0.000 0.253 272 K C 0.256 176.849 176.600 -0.011 0.000 1.008 272 K CA 0.435 56.712 56.287 -0.016 0.000 0.910 272 K CB 0.347 32.840 32.500 -0.012 0.000 0.994 272 K HN 0.887 nan 8.250 nan 0.000 0.495 273 S N -0.176 115.515 115.700 -0.016 0.000 2.787 273 S HA 0.052 4.521 4.470 -0.002 0.000 0.280 273 S C -0.248 174.341 174.600 -0.019 0.000 0.889 273 S CA -0.756 57.438 58.200 -0.009 0.000 0.926 273 S CB 0.405 63.604 63.200 -0.001 0.000 1.167 273 S HN 0.790 nan 8.310 nan 0.000 0.471 274 R N 0.846 121.344 120.500 -0.004 0.000 2.362 274 R HA 0.502 4.841 4.340 -0.002 0.000 0.227 274 R C 1.566 177.875 176.300 0.015 0.000 0.905 274 R CA 0.560 56.660 56.100 0.000 0.000 1.067 274 R CB -0.408 29.914 30.300 0.037 0.000 1.078 274 R HN 0.939 nan 8.270 nan 0.000 0.516 275 A N 1.174 123.998 122.820 0.008 0.000 2.215 275 A HA 0.334 4.652 4.320 -0.002 0.000 0.208 275 A C 0.967 178.549 177.584 -0.003 0.000 1.296 275 A CA 0.698 52.741 52.037 0.010 0.000 0.918 275 A CB -0.933 18.066 19.000 -0.002 0.000 0.806 275 A HN 0.638 nan 8.150 nan 0.000 0.490 276 A N -1.954 120.851 122.820 -0.025 0.000 5.821 276 A HA -0.034 4.285 4.320 -0.002 0.000 0.282 276 A C 0.639 178.191 177.584 -0.053 0.000 2.032 276 A CA 1.606 53.607 52.037 -0.060 0.000 0.715 276 A CB -1.222 17.770 19.000 -0.014 0.000 1.178 276 A HN 2.198 nan 8.150 nan 0.000 0.370 277 M N -3.839 115.730 119.600 -0.051 0.000 3.868 277 M HA 0.322 4.801 4.480 -0.002 0.000 0.162 277 M C -0.034 176.241 176.300 -0.042 0.000 1.486 277 M CA 1.561 56.838 55.300 -0.038 0.000 1.040 277 M CB -1.508 31.080 32.600 -0.019 0.000 1.353 277 M HN 2.634 nan 8.290 nan 0.000 0.368 278 A N 2.362 125.158 122.820 -0.040 0.000 2.567 278 A HA 0.295 4.614 4.320 -0.002 0.000 0.240 278 A C 0.981 178.565 177.584 -0.000 0.000 1.053 278 A CA 0.422 52.445 52.037 -0.024 0.000 0.755 278 A CB 0.239 19.230 19.000 -0.015 0.000 0.978 278 A HN 1.276 nan 8.150 nan 0.000 0.507 279 L N 2.068 123.298 121.223 0.011 0.000 2.042 279 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 279 L C 2.066 178.997 176.870 0.101 0.000 1.076 279 L CA 2.837 57.697 54.840 0.033 0.000 0.749 279 L CB -0.559 41.519 42.059 0.033 0.000 0.893 279 L HN 0.882 nan 8.230 nan 0.000 0.432 280 D N -2.307 118.155 120.400 0.103 0.000 2.348 280 D HA -0.154 4.485 4.640 -0.002 0.000 0.216 280 D C 1.741 178.050 176.300 0.015 0.000 0.970 280 D CA 1.153 55.186 54.000 0.056 0.000 0.889 280 D CB -0.959 39.876 40.800 0.059 0.000 0.912 280 D HN 0.528 nan 8.370 nan 0.000 0.524 281 T N -2.081 112.488 114.554 0.025 0.000 3.148 281 T HA 0.059 4.408 4.350 -0.002 0.000 0.253 281 T C 1.543 176.246 174.700 0.005 0.000 1.134 281 T CA 0.702 62.800 62.100 -0.003 0.000 1.051 281 T CB -0.178 68.674 68.868 -0.027 0.000 0.959 281 T HN 0.175 nan 8.240 nan 0.000 0.525 282 V N -3.611 116.341 119.914 0.063 0.000 3.451 282 V HA 0.602 4.721 4.120 -0.002 0.000 0.288 282 V C -0.210 176.015 176.094 0.218 0.000 1.502 282 V CA -0.827 61.560 62.300 0.145 0.000 1.026 282 V CB -0.326 31.607 31.823 0.184 0.000 0.840 282 V HN 0.344 nan 8.190 nan 0.000 0.437 283 F N 1.246 121.186 119.950 -0.017 0.000 2.653 283 F HA 0.806 5.331 4.527 -0.002 0.000 0.327 283 F C -0.886 174.860 175.800 -0.090 0.000 1.195 283 F CA -0.260 57.721 58.000 -0.031 0.000 0.993 283 F CB 1.919 40.926 39.000 0.012 0.000 1.259 283 F HN -0.032 nan 8.300 nan 0.000 0.478 284 S N 5.314 120.600 115.700 -0.689 0.000 2.541 284 S HA 0.581 5.050 4.470 -0.002 0.000 0.280 284 S C -1.275 172.930 174.600 -0.658 0.000 1.112 284 S CA -0.513 57.336 58.200 -0.586 0.000 0.925 284 S CB 1.417 64.413 63.200 -0.340 0.000 1.067 284 S HN 0.442 nan 8.310 nan 0.000 0.479 285 F N 0.840 120.550 119.950 -0.399 0.000 2.396 285 F HA 0.306 4.832 4.527 -0.002 0.000 0.343 285 F C 1.081 176.791 175.800 -0.150 0.000 1.104 285 F CA -0.244 57.608 58.000 -0.247 0.000 1.161 285 F CB 0.768 39.696 39.000 -0.121 0.000 1.146 285 F HN 0.644 nan 8.300 nan 0.000 0.522 286 C N 0.664 120.002 119.300 0.062 0.000 3.270 286 C HA 0.293 4.752 4.460 -0.002 0.000 0.369 286 C C -0.256 174.774 174.990 0.066 0.000 1.326 286 C CA 0.085 59.121 59.018 0.029 0.000 1.846 286 C CB -0.223 27.498 27.740 -0.031 0.000 2.534 286 C HN 0.795 nan 8.230 nan 0.000 0.649 287 D N -0.847 119.628 120.400 0.124 0.000 2.683 287 D HA 0.126 4.765 4.640 -0.002 0.000 0.246 287 D C 0.530 176.935 176.300 0.175 0.000 1.238 287 D CA -0.437 53.628 54.000 0.107 0.000 0.759 287 D CB 0.875 41.711 40.800 0.059 0.000 1.349 287 D HN 0.172 nan 8.370 nan 0.000 0.426 288 R N 0.765 121.332 120.500 0.111 0.000 2.244 288 R HA -0.187 4.151 4.340 -0.002 0.000 0.252 288 R C 0.314 176.714 176.300 0.166 0.000 1.177 288 R CA 2.227 58.391 56.100 0.106 0.000 1.004 288 R CB -0.233 30.105 30.300 0.064 0.000 0.873 288 R HN 0.290 nan 8.270 nan 0.000 0.469 289 D N -0.933 119.554 120.400 0.146 0.000 2.556 289 D HA 0.141 4.780 4.640 -0.002 0.000 0.237 289 D C 0.162 176.511 176.300 0.082 0.000 1.296 289 D CA -0.352 53.724 54.000 0.126 0.000 0.807 289 D CB -0.008 40.837 40.800 0.075 0.000 1.084 289 D HN 0.194 nan 8.370 nan 0.000 0.510 290 L N 0.836 122.110 121.223 0.084 0.000 2.334 290 L HA 0.734 5.073 4.340 -0.002 0.000 0.270 290 L C -0.651 176.145 176.870 -0.123 0.000 1.018 290 L CA -1.070 53.766 54.840 -0.007 0.000 0.811 290 L CB 2.071 44.129 42.059 -0.003 0.000 1.271 290 L HN 0.027 nan 8.230 nan 0.000 0.443 291 V N -1.651 118.131 119.914 -0.220 0.000 3.036 291 V HA 0.376 4.495 4.120 -0.002 0.000 0.280 291 V C -0.524 175.395 176.094 -0.291 0.000 1.497 291 V CA -0.886 61.150 62.300 -0.439 0.000 0.982 291 V CB 1.191 32.558 31.823 -0.761 0.000 1.171 291 V HN 0.803 nan 8.190 nan 0.000 0.444 292 T N 0.503 114.872 114.554 -0.308 0.000 2.907 292 T HA 0.882 5.231 4.350 -0.002 0.000 0.284 292 T C -0.415 174.219 174.700 -0.110 0.000 1.004 292 T CA -0.715 61.287 62.100 -0.164 0.000 1.063 292 T CB 1.738 70.523 68.868 -0.137 0.000 0.992 292 T HN 1.298 nan 8.240 nan 0.000 0.483 293 V N 2.345 122.268 119.914 0.016 0.000 2.971 293 V HA 0.526 4.645 4.120 -0.002 0.000 0.309 293 V C -1.381 174.834 176.094 0.202 0.000 1.130 293 V CA -1.095 61.281 62.300 0.127 0.000 0.964 293 V CB 2.222 34.125 31.823 0.133 0.000 1.029 293 V HN 0.943 nan 8.190 nan 0.000 0.427 294 F N 6.828 126.819 119.950 0.069 0.000 2.293 294 F HA 0.554 5.079 4.527 -0.002 0.000 0.370 294 F C -1.843 173.998 175.800 0.069 0.000 1.090 294 F CA -2.583 55.461 58.000 0.073 0.000 1.133 294 F CB 1.748 40.798 39.000 0.083 0.000 1.360 294 F HN 0.318 nan 8.300 nan 0.000 0.489 295 P HA -0.308 nan 4.420 nan 0.000 0.216 295 P C 1.573 178.641 177.300 -0.386 0.000 1.167 295 P CA 2.358 65.316 63.100 -0.236 0.000 0.933 295 P CB 0.086 31.684 31.700 -0.170 0.000 0.793 296 E N -0.662 119.110 120.200 -0.713 0.000 2.136 296 E HA -0.247 4.101 4.350 -0.002 0.000 0.208 296 E C 1.644 178.054 176.600 -0.317 0.000 1.035 296 E CA 2.139 58.210 56.400 -0.549 0.000 0.838 296 E CB -0.388 28.895 29.700 -0.695 0.000 0.748 296 E HN 0.009 nan 8.360 nan 0.000 0.459 297 V N -0.041 119.698 119.914 -0.291 0.000 2.426 297 V HA -0.145 3.974 4.120 -0.002 0.000 0.242 297 V C 2.401 178.475 176.094 -0.034 0.000 1.036 297 V CA 1.145 63.437 62.300 -0.014 0.000 1.044 297 V CB 0.073 32.036 31.823 0.234 0.000 0.688 297 V HN 0.196 nan 8.190 nan 0.000 0.462 298 V N 1.887 121.789 119.914 -0.019 0.000 2.392 298 V HA -0.288 3.831 4.120 -0.002 0.000 0.249 298 V C 2.471 178.550 176.094 -0.025 0.000 1.059 298 V CA 2.357 64.641 62.300 -0.027 0.000 1.051 298 V CB -1.176 30.690 31.823 0.071 0.000 0.658 298 V HN 0.778 nan 8.190 nan 0.000 0.455 299 K N 0.354 120.736 120.400 -0.030 0.000 2.283 299 K HA -0.139 4.180 4.320 -0.002 0.000 0.202 299 K C 1.597 178.179 176.600 -0.029 0.000 1.048 299 K CA 1.441 57.716 56.287 -0.020 0.000 0.948 299 K CB -0.207 32.271 32.500 -0.036 0.000 0.742 299 K HN 0.406 nan 8.250 nan 0.000 0.458 300 E N 1.038 121.212 120.200 -0.044 0.000 2.435 300 E HA 0.093 4.441 4.350 -0.002 0.000 0.195 300 E C 0.719 177.291 176.600 -0.047 0.000 1.029 300 E CA 0.108 56.484 56.400 -0.039 0.000 0.865 300 E CB 0.008 29.687 29.700 -0.036 0.000 0.833 300 E HN 0.399 nan 8.360 nan 0.000 0.510 301 I N 1.585 122.107 120.570 -0.080 0.000 2.754 301 I HA -0.066 4.103 4.170 -0.002 0.000 0.285 301 I C 0.122 176.208 176.117 -0.052 0.000 1.166 301 I CA -0.020 61.207 61.300 -0.121 0.000 1.417 301 I CB 0.798 38.594 38.000 -0.340 0.000 1.382 301 I HN -0.286 nan 8.210 nan 0.000 0.588 302 V N 7.511 127.407 119.914 -0.028 0.000 2.326 302 V HA 0.266 4.385 4.120 -0.002 0.000 0.281 302 V C -2.113 173.933 176.094 -0.081 0.000 1.015 302 V CA -1.699 60.567 62.300 -0.057 0.000 0.823 302 V CB 1.017 32.836 31.823 -0.008 0.000 1.009 302 V HN 0.593 nan 8.190 nan 0.000 0.436 303 P HA 0.317 nan 4.420 nan 0.000 0.271 303 P C -1.120 175.981 177.300 -0.331 0.000 1.216 303 P CA 0.074 63.147 63.100 -0.046 0.000 0.771 303 P CB 0.641 32.343 31.700 0.005 0.000 0.864 304 F N 0.390 120.381 119.950 0.067 0.000 2.569 304 F HA 0.283 4.809 4.527 -0.002 0.000 0.312 304 F C 0.443 176.280 175.800 0.061 0.000 1.109 304 F CA -0.358 57.673 58.000 0.052 0.000 0.919 304 F CB 2.144 41.169 39.000 0.043 0.000 1.211 304 F HN 0.110 nan 8.300 nan 0.000 0.446 305 S N 3.211 119.049 115.700 0.230 0.000 2.475 305 S HA 0.720 5.189 4.470 -0.002 0.000 0.298 305 S C -1.240 173.475 174.600 0.191 0.000 1.119 305 S CA -0.449 57.853 58.200 0.169 0.000 1.085 305 S CB 1.115 64.372 63.200 0.096 0.000 1.028 305 S HN 0.330 nan 8.310 nan 0.000 0.489 306 L N 4.117 125.468 121.223 0.215 0.000 2.342 306 L HA 0.546 4.885 4.340 -0.002 0.000 0.276 306 L C -0.113 176.913 176.870 0.260 0.000 0.997 306 L CA 0.021 55.017 54.840 0.261 0.000 0.838 306 L CB 1.170 43.430 42.059 0.336 0.000 1.224 306 L HN 0.585 nan 8.230 nan 0.000 0.416 307 R N 4.197 124.674 120.500 -0.039 0.000 2.892 307 R HA 0.685 5.024 4.340 -0.002 0.000 0.265 307 R C -2.507 173.375 176.300 -0.696 0.000 1.025 307 R CA -1.771 54.083 56.100 -0.411 0.000 0.982 307 R CB 1.375 31.542 30.300 -0.221 0.000 1.185 307 R HN 0.330 nan 8.270 nan 0.000 0.484 308 P HA 0.058 nan 4.420 nan 0.000 0.274 308 P C -1.044 176.059 177.300 -0.328 0.000 1.231 308 P CA 0.164 62.867 63.100 -0.660 0.000 0.790 308 P CB 0.725 32.071 31.700 -0.589 0.000 0.951 309 D N 1.994 122.257 120.400 -0.228 0.000 2.318 309 D HA 0.198 4.836 4.640 -0.002 0.000 0.233 309 D C -2.108 174.111 176.300 -0.135 0.000 1.348 309 D CA -1.718 52.179 54.000 -0.172 0.000 0.983 309 D CB 0.935 41.623 40.800 -0.187 0.000 1.416 309 D HN -0.041 nan 8.370 nan 0.000 0.558 310 P HA -0.168 nan 4.420 nan 0.000 0.216 310 P C 1.448 178.710 177.300 -0.065 0.000 1.150 310 P CA 1.291 64.352 63.100 -0.066 0.000 0.843 310 P CB 0.287 31.959 31.700 -0.048 0.000 0.787 311 S N -0.983 114.674 115.700 -0.073 0.000 2.344 311 S HA -0.120 4.349 4.470 -0.002 0.000 0.217 311 S C 1.429 175.978 174.600 -0.084 0.000 1.033 311 S CA 0.767 58.928 58.200 -0.065 0.000 1.017 311 S CB -1.611 61.552 63.200 -0.061 0.000 0.941 311 S HN 0.177 nan 8.310 nan 0.000 0.430 312 S N 3.128 118.747 115.700 -0.134 0.000 2.536 312 S HA 0.046 4.515 4.470 -0.002 0.000 0.290 312 S C -1.430 173.065 174.600 -0.176 0.000 1.302 312 S CA -0.611 57.464 58.200 -0.209 0.000 1.037 312 S CB 0.189 63.165 63.200 -0.373 0.000 0.804 312 S HN 0.214 nan 8.310 nan 0.000 0.506 313 P HA -0.078 nan 4.420 nan 0.000 0.214 313 P C 0.257 177.609 177.300 0.086 0.000 1.163 313 P CA 1.527 64.644 63.100 0.028 0.000 0.883 313 P CB -0.100 31.707 31.700 0.177 0.000 0.788 314 Y N -3.093 117.220 120.300 0.022 0.000 2.718 314 Y HA 0.631 5.179 4.550 -0.002 0.000 0.322 314 Y C 1.171 177.097 175.900 0.042 0.000 1.122 314 Y CA -0.730 57.390 58.100 0.034 0.000 1.348 314 Y CB -1.164 37.318 38.460 0.036 0.000 1.174 314 Y HN -0.069 nan 8.280 nan 0.000 0.523 315 G N 2.173 110.934 108.800 -0.065 0.000 2.422 315 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.301 315 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.301 315 G C -0.221 174.632 174.900 -0.078 0.000 0.981 315 G CA 1.057 46.119 45.100 -0.063 0.000 0.994 315 G HN 0.716 nan 8.290 nan 0.000 0.514 316 M N -1.802 117.686 119.600 -0.187 0.000 2.694 316 M HA 0.474 4.953 4.480 -0.002 0.000 0.276 316 M C -1.293 174.891 176.300 -0.193 0.000 1.167 316 M CA -1.120 54.099 55.300 -0.135 0.000 0.849 316 M CB 1.728 34.408 32.600 0.133 0.000 1.705 316 M HN 0.299 nan 8.290 nan 0.000 0.504 317 N N 1.690 120.328 118.700 -0.104 0.000 2.397 317 N HA 0.516 5.254 4.740 -0.002 0.000 0.291 317 N C -2.046 173.490 175.510 0.043 0.000 1.065 317 N CA -0.597 52.423 53.050 -0.051 0.000 0.884 317 N CB 3.075 41.509 38.487 -0.089 0.000 1.551 317 N HN 0.968 nan 8.380 nan 0.000 0.487 318 I N 1.866 122.498 120.570 0.104 0.000 2.304 318 I HA 0.351 4.520 4.170 -0.002 0.000 0.291 318 I C -0.798 175.413 176.117 0.158 0.000 1.018 318 I CA -0.559 60.830 61.300 0.148 0.000 1.260 318 I CB 0.280 38.369 38.000 0.149 0.000 1.390 318 I HN 0.349 nan 8.210 nan 0.000 0.475 319 R N 7.435 128.033 120.500 0.163 0.000 2.409 319 R HA 0.347 4.686 4.340 -0.002 0.000 0.313 319 R C -0.550 175.833 176.300 0.138 0.000 0.953 319 R CA -0.809 55.369 56.100 0.130 0.000 0.849 319 R CB 1.623 31.959 30.300 0.060 0.000 1.171 319 R HN 0.735 nan 8.270 nan 0.000 0.458 320 R N 1.675 122.253 120.500 0.131 0.000 2.679 320 R HA 0.005 4.344 4.340 -0.002 0.000 0.268 320 R C -0.308 175.891 176.300 -0.169 0.000 1.044 320 R CA 0.216 56.222 56.100 -0.155 0.000 1.105 320 R CB 0.701 30.907 30.300 -0.158 0.000 0.989 320 R HN 0.344 nan 8.270 nan 0.000 0.447 321 E N 2.426 122.461 120.200 -0.275 0.000 2.248 321 E HA 0.064 4.413 4.350 -0.002 0.000 0.272 321 E C 0.049 176.559 176.600 -0.150 0.000 1.008 321 E CA -0.358 55.946 56.400 -0.160 0.000 0.856 321 E CB 1.610 31.229 29.700 -0.135 0.000 1.120 321 E HN 0.606 nan 8.360 nan 0.000 0.397 322 E N 0.996 121.141 120.200 -0.092 0.000 2.340 322 E HA 0.057 4.406 4.350 -0.002 0.000 0.198 322 E C -0.034 176.530 176.600 -0.059 0.000 0.961 322 E CA 0.447 56.803 56.400 -0.072 0.000 0.905 322 E CB 0.443 30.113 29.700 -0.049 0.000 0.884 322 E HN 0.262 nan 8.360 nan 0.000 0.491 323 K N 0.959 121.326 120.400 -0.055 0.000 2.148 323 K HA 0.183 4.502 4.320 -0.002 0.000 0.239 323 K C 0.580 177.154 176.600 -0.044 0.000 1.018 323 K CA -0.264 55.997 56.287 -0.043 0.000 0.923 323 K CB 0.604 33.079 32.500 -0.040 0.000 1.117 323 K HN -0.031 nan 8.250 nan 0.000 0.477 324 T N -1.888 112.649 114.554 -0.028 0.000 2.726 324 T HA 0.020 4.369 4.350 -0.002 0.000 0.294 324 T C 0.990 175.687 174.700 -0.005 0.000 1.013 324 T CA -0.273 61.825 62.100 -0.003 0.000 0.996 324 T CB 0.157 69.033 68.868 0.013 0.000 1.016 324 T HN 0.442 nan 8.240 nan 0.000 0.529 325 F N 0.463 120.359 119.950 -0.090 0.000 2.134 325 F HA 0.088 4.614 4.527 -0.002 0.000 0.299 325 F C 1.963 177.695 175.800 -0.115 0.000 1.097 325 F CA 1.149 59.074 58.000 -0.125 0.000 1.264 325 F CB -0.599 38.299 39.000 -0.171 0.000 1.001 325 F HN 0.470 nan 8.300 nan 0.000 0.479 326 L N -0.020 121.114 121.223 -0.147 0.000 2.093 326 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 326 L C 2.284 179.067 176.870 -0.144 0.000 1.085 326 L CA 1.620 56.367 54.840 -0.154 0.000 0.755 326 L CB -0.640 41.433 42.059 0.023 0.000 0.904 326 L HN 0.180 nan 8.230 nan 0.000 0.435 327 E N -0.738 119.400 120.200 -0.102 0.000 2.152 327 E HA -0.134 4.214 4.350 -0.002 0.000 0.192 327 E C 2.217 178.761 176.600 -0.093 0.000 0.983 327 E CA 0.800 57.156 56.400 -0.073 0.000 0.818 327 E CB 0.095 29.768 29.700 -0.046 0.000 0.758 327 E HN 0.269 nan 8.360 nan 0.000 0.467 328 V N 0.736 120.563 119.914 -0.145 0.000 2.407 328 V HA -0.178 3.941 4.120 -0.002 0.000 0.245 328 V C 2.249 178.247 176.094 -0.161 0.000 1.041 328 V CA 0.962 63.180 62.300 -0.137 0.000 1.040 328 V CB -0.125 31.611 31.823 -0.146 0.000 0.671 328 V HN 0.110 nan 8.190 nan 0.000 0.455 329 V N 0.469 120.208 119.914 -0.292 0.000 2.223 329 V HA -0.276 3.843 4.120 -0.002 0.000 0.244 329 V C 2.774 178.845 176.094 -0.039 0.000 1.045 329 V CA 2.239 64.406 62.300 -0.222 0.000 1.000 329 V CB -1.194 30.415 31.823 -0.357 0.000 0.635 329 V HN 0.542 nan 8.190 nan 0.000 0.445 330 A N -0.228 122.574 122.820 -0.030 0.000 1.884 330 A HA -0.328 3.991 4.320 -0.002 0.000 0.219 330 A C 2.329 179.922 177.584 0.016 0.000 1.197 330 A CA 2.235 54.288 52.037 0.027 0.000 0.637 330 A CB -0.728 18.280 19.000 0.012 0.000 0.827 330 A HN 0.589 nan 8.150 nan 0.000 0.450 331 E N 0.759 120.951 120.200 -0.012 0.000 2.160 331 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 331 E C 2.080 178.683 176.600 0.004 0.000 0.991 331 E CA 1.787 58.183 56.400 -0.007 0.000 0.810 331 E CB -0.262 29.425 29.700 -0.021 0.000 0.742 331 E HN 0.698 nan 8.360 nan 0.000 0.466 332 S N -0.389 115.315 115.700 0.005 0.000 2.489 332 S HA 0.013 4.482 4.470 -0.002 0.000 0.228 332 S C 1.953 176.578 174.600 0.042 0.000 0.995 332 S CA 0.233 58.447 58.200 0.023 0.000 0.934 332 S CB -0.161 63.054 63.200 0.026 0.000 0.771 332 S HN 0.285 nan 8.310 nan 0.000 0.522 333 L N 1.061 122.314 121.223 0.049 0.000 2.607 333 L HA 0.364 4.703 4.340 -0.002 0.000 0.228 333 L C 1.343 178.240 176.870 0.045 0.000 1.123 333 L CA 0.174 55.049 54.840 0.059 0.000 0.890 333 L CB -0.395 41.718 42.059 0.089 0.000 1.103 333 L HN 0.524 nan 8.230 nan 0.000 0.468 334 G N 1.471 110.291 108.800 0.033 0.000 2.353 334 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.294 334 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.294 334 G C -0.715 174.203 174.900 0.029 0.000 1.077 334 G CA -0.090 45.026 45.100 0.026 0.000 1.098 334 G HN 0.127 nan 8.290 nan 0.000 0.511 335 L N -1.200 120.041 121.223 0.030 0.000 2.409 335 L HA 0.716 5.055 4.340 -0.002 0.000 0.262 335 L C 1.105 177.988 176.870 0.021 0.000 0.992 335 L CA -0.807 54.052 54.840 0.032 0.000 0.817 335 L CB 1.692 43.781 42.059 0.050 0.000 1.350 335 L HN 0.093 nan 8.230 nan 0.000 0.411 336 K N 1.958 122.369 120.400 0.019 0.000 2.001 336 K HA 0.036 4.354 4.320 -0.002 0.000 0.208 336 K C -0.255 176.352 176.600 0.010 0.000 1.048 336 K CA 1.690 57.984 56.287 0.011 0.000 0.932 336 K CB 0.208 32.715 32.500 0.010 0.000 0.715 336 K HN 0.625 nan 8.250 nan 0.000 0.437 337 K N -1.201 119.209 120.400 0.016 0.000 2.597 337 K HA 0.280 4.599 4.320 -0.002 0.000 0.282 337 K C -1.262 175.354 176.600 0.025 0.000 0.975 337 K CA -0.828 55.468 56.287 0.015 0.000 0.867 337 K CB 0.769 33.274 32.500 0.009 0.000 1.465 337 K HN -0.052 nan 8.250 nan 0.000 0.417 338 L N 2.165 123.403 121.223 0.024 0.000 2.307 338 L HA 0.479 4.817 4.340 -0.002 0.000 0.282 338 L C 0.104 176.980 176.870 0.011 0.000 1.051 338 L CA -1.023 53.834 54.840 0.028 0.000 0.804 338 L CB 1.320 43.396 42.059 0.028 0.000 1.197 338 L HN 0.516 nan 8.230 nan 0.000 0.431 339 R N 2.156 122.659 120.500 0.005 0.000 2.390 339 R HA 0.496 4.835 4.340 -0.002 0.000 0.291 339 R C -0.666 175.618 176.300 -0.026 0.000 1.070 339 R CA -0.473 55.623 56.100 -0.006 0.000 1.014 339 R CB 1.471 31.768 30.300 -0.005 0.000 1.007 339 R HN 0.485 nan 8.270 nan 0.000 0.466 340 V N -0.438 119.463 119.914 -0.022 0.000 2.789 340 V HA 0.592 4.710 4.120 -0.002 0.000 0.311 340 V C -0.561 175.512 176.094 -0.034 0.000 1.073 340 V CA -0.888 61.392 62.300 -0.033 0.000 0.921 340 V CB 2.240 34.059 31.823 -0.008 0.000 1.009 340 V HN 0.406 nan 8.190 nan 0.000 0.426 341 V N 3.984 123.868 119.914 -0.050 0.000 2.398 341 V HA 0.502 4.620 4.120 -0.002 0.000 0.286 341 V C 0.109 176.190 176.094 -0.022 0.000 1.026 341 V CA -0.345 61.924 62.300 -0.053 0.000 0.868 341 V CB 1.371 33.145 31.823 -0.083 0.000 0.982 341 V HN 1.033 nan 8.190 nan 0.000 0.443 342 E N 2.661 122.866 120.200 0.009 0.000 2.216 342 E HA 0.540 4.889 4.350 -0.002 0.000 0.279 342 E C -0.777 175.880 176.600 0.095 0.000 0.997 342 E CA -0.431 56.004 56.400 0.058 0.000 0.817 342 E CB 1.676 31.414 29.700 0.063 0.000 1.096 342 E HN 0.653 nan 8.360 nan 0.000 0.393 343 T N 1.697 116.336 114.554 0.142 0.000 2.840 343 T HA 0.551 4.900 4.350 -0.002 0.000 0.287 343 T C 0.181 175.035 174.700 0.256 0.000 0.991 343 T CA -0.323 61.857 62.100 0.134 0.000 0.964 343 T CB 1.460 70.349 68.868 0.035 0.000 0.954 343 T HN 0.817 nan 8.240 nan 0.000 0.438 353 E N 1.746 121.767 120.200 -0.298 0.000 2.140 353 E HA -0.012 4.337 4.350 -0.002 0.000 0.191 353 E C 0.325 176.876 176.600 -0.082 0.000 0.973 353 E CA 1.287 57.611 56.400 -0.127 0.000 0.829 353 E CB 0.463 30.123 29.700 -0.067 0.000 0.781 353 E HN 0.509 nan 8.360 nan 0.000 0.466 354 Q N -1.737 118.004 119.800 -0.099 0.000 2.707 354 Q HA 0.176 4.515 4.340 -0.002 0.000 0.307 354 Q C -1.452 174.552 176.000 0.008 0.000 0.934 354 Q CA -1.066 54.734 55.803 -0.006 0.000 0.753 354 Q CB 0.491 29.245 28.738 0.027 0.000 1.478 354 Q HN 0.081 nan 8.270 nan 0.000 0.458 355 W N 1.957 123.234 121.300 -0.038 0.000 2.202 355 W HA 0.493 5.151 4.660 -0.002 0.000 0.332 355 W C -0.828 175.695 176.519 0.008 0.000 1.263 355 W CA 0.538 57.875 57.345 -0.013 0.000 1.223 355 W CB 1.091 30.552 29.460 0.002 0.000 1.128 355 W HN 0.672 nan 8.180 nan 0.000 0.573 356 D N 2.979 122.652 120.400 -1.212 0.000 2.596 356 D HA 0.170 4.809 4.640 -0.002 0.000 0.234 356 D C -1.960 173.509 176.300 -1.387 0.000 1.181 356 D CA -0.432 52.968 54.000 -1.001 0.000 0.856 356 D CB 2.154 42.746 40.800 -0.347 0.000 1.498 356 D HN 0.363 nan 8.370 nan 0.000 0.446 357 D N 0.685 120.564 120.400 -0.868 0.000 2.328 357 D HA 0.357 4.996 4.640 -0.002 0.000 0.243 357 D C -0.066 176.104 176.300 -0.216 0.000 1.324 357 D CA -0.485 53.206 54.000 -0.515 0.000 0.966 357 D CB 0.784 41.337 40.800 -0.412 0.000 1.324 357 D HN 0.373 nan 8.370 nan 0.000 0.549 358 G N 2.524 111.241 108.800 -0.139 0.000 3.371 358 G HA2 0.085 4.044 3.960 -0.002 0.000 0.248 358 G HA3 0.085 4.044 3.960 -0.002 0.000 0.248 358 G C 0.410 175.272 174.900 -0.064 0.000 1.161 358 G CA -0.464 44.592 45.100 -0.074 0.000 0.796 358 G HN 0.391 nan 8.290 nan 0.000 0.539 359 N N 0.288 118.953 118.700 -0.058 0.000 2.294 359 N HA 0.148 4.887 4.740 -0.002 0.000 0.248 359 N C 1.029 176.499 175.510 -0.067 0.000 1.300 359 N CA 0.023 53.034 53.050 -0.065 0.000 0.925 359 N CB 0.206 38.671 38.487 -0.036 0.000 1.188 359 N HN 0.154 nan 8.380 nan 0.000 0.512 360 N N -1.591 117.050 118.700 -0.098 0.000 2.878 360 N HA -0.193 4.546 4.740 -0.002 0.000 0.247 360 N C -0.497 174.975 175.510 -0.064 0.000 1.021 360 N CA 0.264 53.266 53.050 -0.079 0.000 0.873 360 N CB -0.863 37.617 38.487 -0.011 0.000 1.128 360 N HN 0.323 nan 8.380 nan 0.000 0.571 361 V N -1.494 118.365 119.914 -0.091 0.000 3.432 361 V HA 0.475 4.594 4.120 -0.002 0.000 0.304 361 V C 0.871 176.985 176.094 0.033 0.000 1.107 361 V CA -0.153 62.106 62.300 -0.069 0.000 1.153 361 V CB 1.622 33.406 31.823 -0.065 0.000 1.072 361 V HN 0.006 nan 8.190 nan 0.000 0.485 362 V N 2.169 122.130 119.914 0.078 0.000 2.531 362 V HA 0.461 4.580 4.120 -0.002 0.000 0.301 362 V C 0.028 176.195 176.094 0.121 0.000 1.034 362 V CA -0.518 61.895 62.300 0.188 0.000 0.865 362 V CB 1.110 33.058 31.823 0.210 0.000 0.995 362 V HN 1.273 nan 8.190 nan 0.000 0.424 363 C N 6.768 126.142 119.300 0.124 0.000 2.637 363 C HA 0.280 4.739 4.460 -0.002 0.000 0.418 363 C C 1.793 176.814 174.990 0.051 0.000 1.319 363 C CA -0.321 58.740 59.018 0.072 0.000 1.949 363 C CB -0.014 27.768 27.740 0.069 0.000 2.639 363 C HN 0.917 nan 8.230 nan 0.000 0.594 364 L N 1.620 122.858 121.223 0.025 0.000 2.316 364 L HA 0.189 4.528 4.340 -0.002 0.000 0.207 364 L C 1.054 177.915 176.870 -0.014 0.000 1.070 364 L CA 0.896 55.735 54.840 -0.001 0.000 0.820 364 L CB -0.250 41.802 42.059 -0.011 0.000 0.992 364 L HN 0.861 nan 8.230 nan 0.000 0.466 365 E N -1.171 119.025 120.200 -0.007 0.000 2.429 365 E HA 0.306 4.655 4.350 -0.002 0.000 0.280 365 E C -2.824 173.776 176.600 -0.000 0.000 1.068 365 E CA -2.232 54.158 56.400 -0.015 0.000 0.837 365 E CB 1.105 30.790 29.700 -0.024 0.000 1.357 365 E HN -0.287 nan 8.360 nan 0.000 0.455 366 P HA 0.039 nan 4.420 nan 0.000 0.255 366 P C 0.541 177.852 177.300 0.019 0.000 1.173 366 P CA 2.166 65.276 63.100 0.016 0.000 0.780 366 P CB 0.046 31.760 31.700 0.022 0.000 0.758 367 G N 1.855 110.669 108.800 0.023 0.000 2.157 367 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.239 367 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.239 367 G C -0.097 174.808 174.900 0.008 0.000 0.982 367 G CA -0.182 44.927 45.100 0.016 0.000 0.650 367 G HN 0.512 nan 8.290 nan 0.000 0.527 368 V N 1.255 121.175 119.914 0.010 0.000 2.419 368 V HA 0.665 4.784 4.120 -0.002 0.000 0.287 368 V C 0.524 176.625 176.094 0.012 0.000 1.017 368 V CA -0.312 61.991 62.300 0.006 0.000 0.844 368 V CB 1.348 33.171 31.823 0.001 0.000 1.011 368 V HN 1.146 nan 8.190 nan 0.000 0.429 369 V N 3.368 123.287 119.914 0.009 0.000 3.177 369 V HA 0.905 5.023 4.120 -0.002 0.000 0.319 369 V C -0.579 175.523 176.094 0.013 0.000 1.125 369 V CA -0.772 61.537 62.300 0.015 0.000 1.029 369 V CB 2.408 34.231 31.823 -0.000 0.000 1.119 369 V HN 0.415 nan 8.190 nan 0.000 0.452 370 V N 1.523 121.446 119.914 0.016 0.000 2.577 370 V HA 0.891 5.009 4.120 -0.002 0.000 0.303 370 V C 0.578 176.612 176.094 -0.100 0.000 1.042 370 V CA 0.632 62.932 62.300 0.000 0.000 0.872 370 V CB 0.915 32.804 31.823 0.110 0.000 0.998 370 V HN 1.441 nan 8.190 nan 0.000 0.423 371 G N 2.790 111.509 108.800 -0.136 0.000 3.243 371 G HA2 0.625 4.583 3.960 -0.002 0.000 0.248 371 G HA3 0.625 4.583 3.960 -0.002 0.000 0.248 371 G C -1.726 173.044 174.900 -0.216 0.000 1.267 371 G CA -0.615 44.353 45.100 -0.219 0.000 0.906 371 G HN 0.430 nan 8.290 nan 0.000 0.592 372 Y N 0.521 120.782 120.300 -0.064 0.000 2.387 372 Y HA 0.233 4.782 4.550 -0.002 0.000 0.336 372 Y C 1.357 177.233 175.900 -0.040 0.000 1.067 372 Y CA -0.703 57.363 58.100 -0.057 0.000 1.114 372 Y CB 2.141 40.571 38.460 -0.050 0.000 1.208 372 Y HN 0.674 nan 8.280 nan 0.000 0.458 373 D N 1.031 121.528 120.400 0.162 0.000 2.218 373 D HA -0.221 4.418 4.640 -0.002 0.000 0.204 373 D C 1.639 177.969 176.300 0.050 0.000 0.976 373 D CA 1.178 55.223 54.000 0.076 0.000 0.853 373 D CB -0.211 40.623 40.800 0.057 0.000 0.939 373 D HN 0.653 nan 8.370 nan 0.000 0.481 374 R N 0.449 120.973 120.500 0.041 0.000 2.189 374 R HA -0.005 4.334 4.340 -0.002 0.000 0.218 374 R C 0.145 176.447 176.300 0.003 0.000 1.074 374 R CA 0.608 56.713 56.100 0.007 0.000 0.991 374 R CB -0.620 29.661 30.300 -0.032 0.000 0.883 374 R HN 0.015 nan 8.270 nan 0.000 0.457 375 N N 2.537 121.246 118.700 0.014 0.000 3.331 375 N HA -0.013 4.725 4.740 -0.002 0.000 0.303 375 N C 0.594 176.111 175.510 0.011 0.000 1.326 375 N CA 0.534 53.577 53.050 -0.012 0.000 1.207 375 N CB 1.310 39.782 38.487 -0.025 0.000 1.477 375 N HN 0.374 nan 8.380 nan 0.000 0.541 376 T N -2.358 112.215 114.554 0.031 0.000 2.788 376 T HA -0.212 4.137 4.350 -0.002 0.000 0.268 376 T C 1.784 176.520 174.700 0.059 0.000 1.044 376 T CA 0.827 62.950 62.100 0.039 0.000 1.139 376 T CB -0.394 68.502 68.868 0.047 0.000 0.867 376 T HN 0.327 nan 8.240 nan 0.000 0.454 377 Y N 2.353 122.624 120.300 -0.049 0.000 2.070 377 Y HA -0.085 4.463 4.550 -0.002 0.000 0.279 377 Y C 2.816 178.685 175.900 -0.052 0.000 1.134 377 Y CA 2.061 60.132 58.100 -0.049 0.000 1.113 377 Y CB -0.930 37.492 38.460 -0.063 0.000 0.981 377 Y HN 0.206 nan 8.280 nan 0.000 0.487 378 T N 1.051 115.562 114.554 -0.071 0.000 2.881 378 T HA -0.158 4.191 4.350 -0.002 0.000 0.270 378 T C 1.544 176.148 174.700 -0.160 0.000 1.068 378 T CA 1.433 63.430 62.100 -0.172 0.000 1.131 378 T CB -0.271 68.550 68.868 -0.078 0.000 0.871 378 T HN 0.368 nan 8.240 nan 0.000 0.479 379 N N 0.567 119.207 118.700 -0.101 0.000 2.270 379 N HA -0.021 4.718 4.740 -0.002 0.000 0.181 379 N C 2.041 177.495 175.510 -0.093 0.000 1.016 379 N CA 1.015 54.018 53.050 -0.078 0.000 0.870 379 N CB -0.572 37.892 38.487 -0.038 0.000 0.979 379 N HN 0.330 nan 8.380 nan 0.000 0.431 380 T N 1.976 116.460 114.554 -0.117 0.000 2.777 380 T HA 0.044 4.393 4.350 -0.002 0.000 0.266 380 T C 2.091 176.702 174.700 -0.148 0.000 1.040 380 T CA 0.517 62.550 62.100 -0.111 0.000 1.141 380 T CB -0.181 68.625 68.868 -0.103 0.000 0.868 380 T HN 0.124 nan 8.240 nan 0.000 0.444 381 L N 0.522 121.600 121.223 -0.243 0.000 2.012 381 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 381 L C 2.538 179.324 176.870 -0.139 0.000 1.073 381 L CA 1.332 56.034 54.840 -0.229 0.000 0.748 381 L CB -0.690 41.173 42.059 -0.326 0.000 0.891 381 L HN 0.275 nan 8.230 nan 0.000 0.431 382 L N -0.657 120.491 121.223 -0.124 0.000 2.083 382 L HA -0.211 4.127 4.340 -0.002 0.000 0.209 382 L C 2.810 179.643 176.870 -0.063 0.000 1.083 382 L CA 1.275 56.064 54.840 -0.085 0.000 0.752 382 L CB -0.379 41.633 42.059 -0.077 0.000 0.899 382 L HN 0.233 nan 8.230 nan 0.000 0.433 383 R N -0.198 120.265 120.500 -0.062 0.000 2.115 383 R HA -0.152 4.186 4.340 -0.002 0.000 0.226 383 R C 2.278 178.553 176.300 -0.041 0.000 1.100 383 R CA 0.947 57.021 56.100 -0.043 0.000 0.980 383 R CB -0.114 30.164 30.300 -0.037 0.000 0.875 383 R HN 0.204 nan 8.270 nan 0.000 0.445 384 K N 0.694 121.062 120.400 -0.053 0.000 2.148 384 K HA -0.048 4.271 4.320 -0.002 0.000 0.204 384 K C 1.385 177.962 176.600 -0.039 0.000 1.050 384 K CA 1.301 57.561 56.287 -0.046 0.000 0.942 384 K CB 0.058 32.523 32.500 -0.058 0.000 0.724 384 K HN 0.134 nan 8.250 nan 0.000 0.446 385 A N 0.077 122.871 122.820 -0.045 0.000 2.291 385 A HA 0.242 4.561 4.320 -0.002 0.000 0.220 385 A C 1.050 178.621 177.584 -0.022 0.000 1.262 385 A CA 0.591 52.607 52.037 -0.033 0.000 0.867 385 A CB -0.531 18.445 19.000 -0.040 0.000 0.888 385 A HN 0.538 nan 8.150 nan 0.000 0.487 386 G N -1.858 106.930 108.800 -0.020 0.000 2.141 386 G HA2 -0.173 3.785 3.960 -0.002 0.000 0.231 386 G HA3 -0.173 3.785 3.960 -0.002 0.000 0.231 386 G C 0.035 174.929 174.900 -0.010 0.000 0.984 386 G CA 0.095 45.188 45.100 -0.012 0.000 0.660 386 G HN 0.844 nan 8.290 nan 0.000 0.525 387 V N 0.440 120.344 119.914 -0.016 0.000 2.547 387 V HA 0.558 4.677 4.120 -0.002 0.000 0.299 387 V C 0.487 176.572 176.094 -0.016 0.000 1.040 387 V CA -0.851 61.441 62.300 -0.014 0.000 0.913 387 V CB 1.986 33.798 31.823 -0.018 0.000 0.992 387 V HN 0.363 nan 8.190 nan 0.000 0.449 388 E N 2.850 123.044 120.200 -0.010 0.000 2.152 388 E HA 0.369 4.718 4.350 -0.002 0.000 0.285 388 E C -1.301 175.292 176.600 -0.011 0.000 1.043 388 E CA -0.333 56.061 56.400 -0.010 0.000 0.839 388 E CB 1.360 31.056 29.700 -0.006 0.000 1.069 388 E HN 0.506 nan 8.360 nan 0.000 0.399 389 V N 6.945 126.850 119.914 -0.014 0.000 2.333 389 V HA 0.201 4.320 4.120 -0.002 0.000 0.274 389 V C 0.238 176.327 176.094 -0.008 0.000 1.028 389 V CA -0.671 61.620 62.300 -0.015 0.000 0.851 389 V CB 0.914 32.722 31.823 -0.024 0.000 1.000 389 V HN 0.676 nan 8.190 nan 0.000 0.456 390 I N 5.097 125.666 120.570 -0.003 0.000 2.428 390 I HA 0.395 4.564 4.170 -0.002 0.000 0.289 390 I C 0.684 176.804 176.117 0.005 0.000 1.019 390 I CA 0.328 61.632 61.300 0.006 0.000 1.351 390 I CB 1.856 39.866 38.000 0.017 0.000 1.412 390 I HN 0.725 nan 8.210 nan 0.000 0.513 391 T N 5.243 119.805 114.554 0.013 0.000 2.887 391 T HA 0.827 5.176 4.350 -0.002 0.000 0.288 391 T C -0.277 174.442 174.700 0.032 0.000 1.021 391 T CA -0.753 61.358 62.100 0.017 0.000 1.000 391 T CB 2.266 71.153 68.868 0.031 0.000 1.034 391 T HN 0.481 nan 8.240 nan 0.000 0.467 392 I N -1.327 119.265 120.570 0.036 0.000 3.067 392 I HA 0.790 4.959 4.170 -0.002 0.000 0.312 392 I C -0.106 176.116 176.117 0.175 0.000 1.073 392 I CA -1.155 60.184 61.300 0.064 0.000 1.016 392 I CB 2.149 40.126 38.000 -0.038 0.000 1.227 392 I HN 0.632 nan 8.210 nan 0.000 0.456 393 S N 1.124 116.907 115.700 0.137 0.000 2.565 393 S HA 0.615 5.084 4.470 -0.002 0.000 0.274 393 S C 0.661 175.291 174.600 0.050 0.000 1.309 393 S CA 0.110 58.362 58.200 0.087 0.000 1.043 393 S CB 1.339 64.560 63.200 0.035 0.000 0.939 393 S HN 0.811 nan 8.310 nan 0.000 0.504 394 A N 3.338 126.033 122.820 -0.208 0.000 2.229 394 A HA 0.222 4.541 4.320 -0.002 0.000 0.211 394 A C 2.032 179.481 177.584 -0.225 0.000 1.193 394 A CA 0.564 52.250 52.037 -0.586 0.000 0.879 394 A CB -0.645 17.703 19.000 -1.086 0.000 0.911 394 A HN 0.763 nan 8.150 nan 0.000 0.492 395 S N 0.748 116.390 115.700 -0.096 0.000 2.406 395 S HA -0.261 4.208 4.470 -0.002 0.000 0.242 395 S C 1.701 176.324 174.600 0.038 0.000 1.079 395 S CA 2.145 60.342 58.200 -0.006 0.000 1.133 395 S CB -0.175 63.046 63.200 0.036 0.000 1.005 395 S HN 0.711 nan 8.310 nan 0.000 0.443 396 E N -0.403 119.824 120.200 0.046 0.000 2.306 396 E HA 0.215 4.564 4.350 -0.002 0.000 0.201 396 E C 2.024 178.698 176.600 0.123 0.000 0.874 396 E CA 0.021 56.481 56.400 0.102 0.000 0.972 396 E CB -0.618 29.142 29.700 0.101 0.000 0.957 396 E HN 0.279 nan 8.360 nan 0.000 0.492 397 L N 1.070 122.357 121.223 0.107 0.000 2.131 397 L HA -0.006 4.333 4.340 -0.002 0.000 0.210 397 L C 2.115 179.114 176.870 0.216 0.000 1.092 397 L CA 1.907 56.857 54.840 0.183 0.000 0.759 397 L CB -1.189 41.009 42.059 0.232 0.000 0.903 397 L HN 0.212 nan 8.230 nan 0.000 0.435 398 G N -2.222 106.576 108.800 -0.002 0.000 3.141 398 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.218 398 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.218 398 G C 1.708 176.616 174.900 0.013 0.000 1.170 398 G CA -0.280 44.776 45.100 -0.073 0.000 0.769 398 G HN 0.209 nan 8.290 nan 0.000 0.546 399 R N 0.072 120.621 120.500 0.082 0.000 2.276 399 R HA 0.012 4.351 4.340 -0.002 0.000 0.203 399 R C 2.149 178.535 176.300 0.144 0.000 1.017 399 R CA 0.647 56.818 56.100 0.118 0.000 1.010 399 R CB 0.102 30.503 30.300 0.170 0.000 0.900 399 R HN 0.283 nan 8.270 nan 0.000 0.469 400 G N 0.380 109.295 108.800 0.191 0.000 3.284 400 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.236 400 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.236 400 G C -0.508 174.339 174.900 -0.088 0.000 1.158 400 G CA -0.487 44.618 45.100 0.008 0.000 0.774 400 G HN 0.275 nan 8.290 nan 0.000 0.545 401 R N -1.406 119.071 120.500 -0.038 0.000 3.084 401 R HA -0.075 4.264 4.340 -0.002 0.000 0.258 401 R C 0.210 176.355 176.300 -0.260 0.000 0.914 401 R CA 0.394 56.419 56.100 -0.125 0.000 0.646 401 R CB -2.456 27.726 30.300 -0.197 0.000 1.330 401 R HN 0.923 nan 8.270 nan 0.000 0.465 402 G N -0.822 107.977 108.800 -0.002 0.000 2.473 402 G HA2 0.574 4.533 3.960 -0.002 0.000 0.298 402 G HA3 0.574 4.533 3.960 -0.002 0.000 0.298 402 G C -0.484 174.636 174.900 0.367 0.000 1.575 402 G CA -0.193 44.937 45.100 0.050 0.000 0.846 402 G HN 0.543 nan 8.290 nan 0.000 0.585 403 G N -0.780 108.142 108.800 0.203 0.000 3.251 403 G HA2 0.674 4.633 3.960 -0.002 0.000 0.248 403 G HA3 0.674 4.633 3.960 -0.002 0.000 0.248 403 G C 1.282 176.078 174.900 -0.173 0.000 1.320 403 G CA 0.332 45.374 45.100 -0.096 0.000 0.982 403 G HN 1.565 nan 8.290 nan 0.000 0.575 404 G N -0.983 107.553 108.800 -0.441 0.000 2.649 404 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.220 404 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.220 404 G C 1.037 175.977 174.900 0.066 0.000 1.189 404 G CA 1.247 46.175 45.100 -0.287 0.000 0.777 404 G HN 0.658 nan 8.290 nan 0.000 0.602 408 T N -1.835 112.838 114.554 0.199 0.000 2.916 408 T HA 0.534 4.882 4.350 -0.002 0.000 0.298 408 T C -0.934 173.802 174.700 0.060 0.000 1.031 408 T CA -0.756 61.416 62.100 0.121 0.000 0.993 408 T CB 2.468 71.389 68.868 0.088 0.000 1.045 408 T HN 0.259 nan 8.240 nan 0.000 0.454 409 C N 4.906 124.256 119.300 0.084 0.000 2.409 409 C HA 0.574 5.033 4.460 -0.002 0.000 0.297 409 C C -2.734 172.308 174.990 0.086 0.000 1.083 409 C CA -1.863 57.231 59.018 0.126 0.000 1.515 409 C CB -0.856 27.004 27.740 0.200 0.000 1.869 409 C HN 0.714 nan 8.230 nan 0.000 0.413 410 P HA 0.208 nan 4.420 nan 0.000 0.266 410 P C 0.487 177.736 177.300 -0.085 0.000 1.195 410 P CA 0.538 63.635 63.100 -0.004 0.000 0.768 410 P CB 0.562 32.274 31.700 0.020 0.000 0.838 411 I N 1.109 121.525 120.570 -0.256 0.000 4.244 411 I HA 0.090 4.258 4.170 -0.002 0.000 0.318 411 I C -0.140 175.740 176.117 -0.394 0.000 1.282 411 I CA 0.350 61.261 61.300 -0.649 0.000 1.276 411 I CB 0.648 38.214 38.000 -0.723 0.000 1.183 411 I HN 0.011 nan 8.210 nan 0.000 0.431 412 V N 2.381 122.178 119.914 -0.196 0.000 2.559 412 V HA 0.429 4.548 4.120 -0.002 0.000 0.289 412 V C -0.636 175.435 176.094 -0.039 0.000 1.036 412 V CA -0.576 61.670 62.300 -0.091 0.000 0.887 412 V CB 2.067 33.818 31.823 -0.120 0.000 1.022 412 V HN 0.218 nan 8.190 nan 0.000 0.442 413 R N 2.373 122.896 120.500 0.038 0.000 2.533 413 R HA 0.496 4.835 4.340 -0.002 0.000 0.288 413 R C -1.163 175.167 176.300 0.051 0.000 1.039 413 R CA -0.566 55.546 56.100 0.020 0.000 0.909 413 R CB 1.943 32.259 30.300 0.027 0.000 1.195 413 R HN 0.690 nan 8.270 nan 0.000 0.438 414 D N 4.277 124.647 120.400 -0.050 0.000 2.354 414 D HA 0.141 4.780 4.640 -0.002 0.000 0.238 414 D C -2.289 173.968 176.300 -0.072 0.000 1.250 414 D CA -0.871 53.054 54.000 -0.124 0.000 0.911 414 D CB 0.515 41.164 40.800 -0.252 0.000 1.163 414 D HN 0.279 nan 8.370 nan 0.000 0.456 415 P HA 0.163 nan 4.420 nan 0.000 0.278 415 P C -0.014 177.270 177.300 -0.028 0.000 1.238 415 P CA -0.476 62.630 63.100 0.009 0.000 0.794 415 P CB 0.781 32.483 31.700 0.002 0.000 0.955 416 I N 1.543 122.129 120.570 0.026 0.000 3.639 416 I HA 0.080 4.249 4.170 -0.002 0.000 0.181 416 I C 0.567 176.753 176.117 0.116 0.000 1.523 416 I CA 0.553 61.875 61.300 0.037 0.000 0.713 416 I CB -0.465 37.542 38.000 0.011 0.000 1.888 416 I HN 0.486 nan 8.210 nan 0.000 0.943 417 D N -0.650 119.812 120.400 0.104 0.000 3.039 417 D HA -0.284 4.355 4.640 -0.002 0.000 0.222 417 D C -0.432 175.963 176.300 0.159 0.000 1.179 417 D CA 0.827 54.891 54.000 0.107 0.000 0.880 417 D CB -1.254 39.598 40.800 0.085 0.000 1.115 417 D HN 0.305 nan 8.370 nan 0.000 0.416 418 Y N 0.000 120.300 120.300 0.001 0.000 2.660 418 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 418 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 418 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 418 Y HN 0.000 nan 8.280 nan 0.000 0.758