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 2nt1_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.045 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 R N 1.435 121.873 120.500 -0.104 0.000 2.393 2 R HA 0.549 4.885 4.340 -0.007 0.000 0.310 2 R C -2.839 173.430 176.300 -0.051 0.000 0.968 2 R CA -1.871 54.164 56.100 -0.108 0.000 0.867 2 R CB 1.637 31.732 30.300 -0.341 0.000 1.124 2 R HN 0.331 nan 8.270 nan 0.000 0.450 3 P HA 0.003 nan 4.420 nan 0.000 0.274 3 P C 0.040 177.408 177.300 0.114 0.000 1.246 3 P CA -0.607 62.523 63.100 0.050 0.000 0.795 3 P CB 0.702 32.432 31.700 0.050 0.000 1.006 4 c N 3.249 121.874 118.600 0.042 0.000 2.596 4 c HA 0.128 4.694 4.570 -0.007 0.000 0.414 4 c C 0.618 174.729 174.090 0.035 0.000 1.396 4 c CA -0.445 55.913 56.329 0.048 0.000 1.698 4 c CB -1.969 40.523 42.510 -0.030 0.000 2.572 4 c HN 0.259 nan 8.230 nan 0.000 0.604 5 I N 9.628 130.215 120.570 0.027 0.000 2.291 5 I HA 0.294 4.460 4.170 -0.007 0.000 0.292 5 I C -1.615 174.492 176.117 -0.018 0.000 1.064 5 I CA -2.226 59.036 61.300 -0.064 0.000 1.269 5 I CB 0.540 38.437 38.000 -0.173 0.000 1.418 5 I HN 0.581 nan 8.210 nan 0.000 0.485 6 P HA 0.369 nan 4.420 nan 0.000 0.281 6 P C -0.802 176.489 177.300 -0.014 0.000 1.249 6 P CA -0.653 62.447 63.100 -0.002 0.000 0.810 6 P CB 1.889 33.577 31.700 -0.020 0.000 1.008 7 K N 0.666 121.070 120.400 0.006 0.000 2.525 7 K HA 0.438 4.754 4.320 -0.007 0.000 0.254 7 K C -0.907 175.636 176.600 -0.095 0.000 0.934 7 K CA -0.577 55.660 56.287 -0.083 0.000 0.802 7 K CB 1.830 34.269 32.500 -0.101 0.000 1.295 7 K HN 0.387 nan 8.250 nan 0.000 0.433 8 S N 2.667 118.249 115.700 -0.198 0.000 2.585 8 S HA 0.491 4.956 4.470 -0.007 0.000 0.277 8 S C -0.449 173.903 174.600 -0.414 0.000 1.241 8 S CA -0.447 57.657 58.200 -0.159 0.000 1.041 8 S CB 0.341 63.461 63.200 -0.133 0.000 0.987 8 S HN 0.539 nan 8.310 nan 0.000 0.512 9 F N 1.961 121.829 119.950 -0.136 0.000 2.764 9 F HA 0.390 4.914 4.527 -0.005 0.000 0.310 9 F C 1.554 177.093 175.800 -0.435 0.000 1.124 9 F CA 0.126 58.000 58.000 -0.211 0.000 1.252 9 F CB 0.682 39.609 39.000 -0.123 0.000 1.010 9 F HN 0.915 nan 8.300 nan 0.000 0.518 10 G N -0.517 108.123 108.800 -0.267 0.000 2.157 10 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.248 10 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.248 10 G C 0.080 174.740 174.900 -0.401 0.000 0.979 10 G CA -0.119 44.770 45.100 -0.351 0.000 0.650 10 G HN 0.405 nan 8.290 nan 0.000 0.529 11 Y N 0.245 120.585 120.300 0.066 0.000 2.518 11 Y HA 0.457 5.003 4.550 -0.006 0.000 0.332 11 Y C 2.184 178.111 175.900 0.046 0.000 1.276 11 Y CA -0.085 58.050 58.100 0.058 0.000 1.418 11 Y CB 0.749 39.250 38.460 0.069 0.000 1.527 11 Y HN 0.216 nan 8.280 nan 0.000 0.549 12 S N -1.113 114.740 115.700 0.256 0.000 2.447 12 S HA -0.036 4.430 4.470 -0.007 0.000 0.233 12 S C 0.656 175.313 174.600 0.095 0.000 1.006 12 S CA 1.029 59.305 58.200 0.127 0.000 0.957 12 S CB -0.135 63.126 63.200 0.101 0.000 0.773 12 S HN 0.487 nan 8.310 nan 0.000 0.507 13 S N -0.800 115.002 115.700 0.170 0.000 2.903 13 S HA 0.715 5.181 4.470 -0.007 0.000 0.314 13 S C -1.004 173.694 174.600 0.163 0.000 1.177 13 S CA -0.205 58.081 58.200 0.144 0.000 0.859 13 S CB 1.125 64.470 63.200 0.242 0.000 1.265 13 S HN 0.838 nan 8.310 nan 0.000 0.584 14 V N 0.633 120.637 119.914 0.150 0.000 2.919 14 V HA 0.959 5.075 4.120 -0.007 0.000 0.316 14 V C 0.011 176.220 176.094 0.192 0.000 1.077 14 V CA -0.585 61.798 62.300 0.138 0.000 0.977 14 V CB 1.005 32.865 31.823 0.062 0.000 1.039 14 V HN 0.931 nan 8.190 nan 0.000 0.441 15 V N -0.735 119.298 119.914 0.199 0.000 2.966 15 V HA 0.676 4.792 4.120 -0.007 0.000 0.317 15 V C 0.070 176.286 176.094 0.204 0.000 1.070 15 V CA -0.532 61.904 62.300 0.228 0.000 1.008 15 V CB 1.272 33.224 31.823 0.214 0.000 1.070 15 V HN 1.083 nan 8.190 nan 0.000 0.457 16 c N 2.899 121.638 118.600 0.231 0.000 2.255 16 c HA 0.596 5.161 4.570 -0.007 0.000 0.326 16 c C 0.380 174.555 174.090 0.141 0.000 1.258 16 c CA -0.656 55.772 56.329 0.166 0.000 1.676 16 c CB -0.041 42.585 42.510 0.194 0.000 2.314 16 c HN 0.740 nan 8.230 nan 0.000 0.509 17 V N 3.728 123.709 119.914 0.112 0.000 2.455 17 V HA 0.240 4.355 4.120 -0.007 0.000 0.273 17 V C 0.379 176.368 176.094 -0.175 0.000 1.045 17 V CA 0.100 62.423 62.300 0.038 0.000 0.976 17 V CB 0.150 32.032 31.823 0.097 0.000 0.993 17 V HN 1.060 nan 8.190 nan 0.000 0.475 18 c N 5.521 123.813 118.600 -0.513 0.000 2.667 18 c HA 0.855 5.421 4.570 -0.007 0.000 0.323 18 c C 0.244 173.913 174.090 -0.702 0.000 1.214 18 c CA -0.651 55.253 56.329 -0.709 0.000 1.721 18 c CB 1.585 43.292 42.510 -1.339 0.000 2.275 18 c HN 1.084 nan 8.230 nan 0.000 0.491 19 N N -0.102 118.373 118.700 -0.375 0.000 3.439 19 N HA 0.469 5.205 4.740 -0.007 0.000 0.313 19 N C 0.160 175.656 175.510 -0.023 0.000 1.598 19 N CA -0.073 52.875 53.050 -0.170 0.000 0.830 19 N CB 0.270 38.693 38.487 -0.107 0.000 1.849 19 N HN 0.497 nan 8.380 nan 0.000 0.598 20 A N -1.103 121.727 122.820 0.018 0.000 2.015 20 A HA 0.008 4.324 4.320 -0.007 0.000 0.219 20 A C 1.487 179.096 177.584 0.042 0.000 1.163 20 A CA 2.519 54.583 52.037 0.045 0.000 0.646 20 A CB -1.189 17.832 19.000 0.035 0.000 0.806 20 A HN 0.930 nan 8.150 nan 0.000 0.448 21 T N -6.366 108.214 114.554 0.044 0.000 3.043 21 T HA 0.367 4.713 4.350 -0.007 0.000 0.272 21 T C -0.160 174.590 174.700 0.084 0.000 0.990 21 T CA -0.189 61.943 62.100 0.053 0.000 0.897 21 T CB -0.130 68.772 68.868 0.057 0.000 1.111 21 T HN 0.263 nan 8.240 nan 0.000 0.529 22 Y N 0.204 120.469 120.300 -0.058 0.000 2.433 22 Y HA 0.593 5.140 4.550 -0.005 0.000 0.337 22 Y C -1.513 174.315 175.900 -0.120 0.000 1.026 22 Y CA -1.375 56.680 58.100 -0.075 0.000 1.037 22 Y CB 1.950 40.361 38.460 -0.082 0.000 1.245 22 Y HN 0.312 nan 8.280 nan 0.000 0.443 23 c N 6.919 125.254 118.600 -0.441 0.000 3.006 23 c HA 0.325 4.891 4.570 -0.007 0.000 0.359 23 c C -1.375 172.491 174.090 -0.373 0.000 1.103 23 c CA -0.896 55.280 56.329 -0.256 0.000 1.286 23 c CB 0.509 42.952 42.510 -0.111 0.000 1.694 23 c HN 0.928 nan 8.230 nan 0.000 0.511 24 D N 3.496 123.801 120.400 -0.159 0.000 2.455 24 D HA 0.371 5.007 4.640 -0.007 0.000 0.241 24 D C -0.072 176.119 176.300 -0.182 0.000 1.138 24 D CA 0.390 54.306 54.000 -0.139 0.000 0.877 24 D CB 1.112 41.908 40.800 -0.007 0.000 1.187 24 D HN 0.756 nan 8.370 nan 0.000 0.451 25 S N 0.334 115.890 115.700 -0.240 0.000 2.671 25 S HA 0.691 5.157 4.470 -0.007 0.000 0.277 25 S C -0.937 173.468 174.600 -0.326 0.000 1.165 25 S CA -1.049 57.032 58.200 -0.199 0.000 0.822 25 S CB 1.006 64.151 63.200 -0.093 0.000 1.150 25 S HN 0.396 nan 8.310 nan 0.000 0.479 26 F N 0.895 120.883 119.950 0.064 0.000 2.470 26 F HA 0.480 5.003 4.527 -0.006 0.000 0.329 26 F C 0.772 176.613 175.800 0.067 0.000 1.072 26 F CA -0.722 57.331 58.000 0.089 0.000 0.989 26 F CB 1.000 40.061 39.000 0.102 0.000 1.193 26 F HN 0.509 nan 8.300 nan 0.000 0.481 27 D N 1.869 122.436 120.400 0.278 0.000 2.357 27 D HA 0.175 4.811 4.640 -0.007 0.000 0.242 27 D C -2.293 174.124 176.300 0.196 0.000 1.153 27 D CA -0.879 53.231 54.000 0.182 0.000 0.918 27 D CB 0.672 41.561 40.800 0.148 0.000 1.181 27 D HN 0.118 nan 8.370 nan 0.000 0.435 28 P HA 0.122 nan 4.420 nan 0.000 0.265 28 P C -2.345 175.030 177.300 0.126 0.000 1.193 28 P CA -0.793 62.376 63.100 0.115 0.000 0.765 28 P CB -0.177 31.576 31.700 0.088 0.000 0.823 29 P HA 0.091 nan 4.420 nan 0.000 0.276 29 P C -0.627 176.773 177.300 0.166 0.000 1.253 29 P CA 0.066 63.258 63.100 0.153 0.000 0.766 29 P CB 0.368 32.133 31.700 0.109 0.000 0.845 30 T N 0.516 115.172 114.554 0.170 0.000 2.885 30 T HA 0.612 4.958 4.350 -0.007 0.000 0.285 30 T C 0.044 174.840 174.700 0.159 0.000 1.019 30 T CA -0.972 61.211 62.100 0.139 0.000 1.010 30 T CB 0.940 69.832 68.868 0.040 0.000 1.022 30 T HN 0.287 nan 8.240 nan 0.000 0.466 31 F N 2.265 122.237 119.950 0.036 0.000 2.471 31 F HA 0.616 5.139 4.527 -0.007 0.000 0.353 31 F C -2.279 173.475 175.800 -0.077 0.000 1.113 31 F CA -2.221 55.763 58.000 -0.027 0.000 1.262 31 F CB -0.133 38.758 39.000 -0.180 0.000 1.146 31 F HN 0.364 nan 8.300 nan 0.000 0.578 32 P HA 0.229 nan 4.420 nan 0.000 0.280 32 P C -0.801 176.370 177.300 -0.214 0.000 1.244 32 P CA -0.321 62.721 63.100 -0.096 0.000 0.784 32 P CB 1.067 32.830 31.700 0.104 0.000 0.913 33 A N 3.907 126.542 122.820 -0.308 0.000 2.565 33 A HA 0.044 4.360 4.320 -0.007 0.000 0.237 33 A C 0.426 178.040 177.584 0.051 0.000 1.053 33 A CA -0.277 51.645 52.037 -0.191 0.000 0.755 33 A CB -0.438 18.465 19.000 -0.163 0.000 0.980 33 A HN 0.618 nan 8.150 nan 0.000 0.506 34 L N 2.541 123.865 121.223 0.167 0.000 2.678 34 L HA 0.284 4.619 4.340 -0.007 0.000 0.285 34 L C 1.469 178.417 176.870 0.130 0.000 1.233 34 L CA 2.118 57.083 54.840 0.208 0.000 0.920 34 L CB -0.434 41.749 42.059 0.206 0.000 1.176 34 L HN 1.602 nan 8.230 nan 0.000 0.495 35 G N 2.149 111.033 108.800 0.141 0.000 2.213 35 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.236 35 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.236 35 G C 0.330 175.275 174.900 0.074 0.000 0.991 35 G CA 0.402 45.556 45.100 0.090 0.000 0.629 35 G HN 1.087 nan 8.290 nan 0.000 0.517 36 T N -0.772 113.835 114.554 0.087 0.000 2.908 36 T HA 0.773 5.119 4.350 -0.007 0.000 0.290 36 T C -0.216 174.583 174.700 0.165 0.000 1.034 36 T CA -0.376 61.741 62.100 0.029 0.000 1.010 36 T CB 2.260 71.087 68.868 -0.069 0.000 1.068 36 T HN 1.404 nan 8.240 nan 0.000 0.481 37 F N -0.024 119.968 119.950 0.070 0.000 2.470 37 F HA 0.845 5.368 4.527 -0.007 0.000 0.329 37 F C -0.238 175.635 175.800 0.121 0.000 1.072 37 F CA -1.116 56.981 58.000 0.162 0.000 0.989 37 F CB 1.227 40.314 39.000 0.144 0.000 1.193 37 F HN 0.547 nan 8.300 nan 0.000 0.481 38 S N 2.465 118.383 115.700 0.363 0.000 2.541 38 S HA 0.556 5.021 4.470 -0.007 0.000 0.283 38 S C -0.679 174.051 174.600 0.217 0.000 1.196 38 S CA -0.840 57.448 58.200 0.147 0.000 1.062 38 S CB 1.114 64.375 63.200 0.103 0.000 1.009 38 S HN 0.706 nan 8.310 nan 0.000 0.502 39 R N 2.150 122.615 120.500 -0.059 0.000 2.538 39 R HA 0.310 4.646 4.340 -0.007 0.000 0.292 39 R C -2.161 173.887 176.300 -0.420 0.000 1.008 39 R CA -0.426 55.558 56.100 -0.193 0.000 0.896 39 R CB 0.895 31.152 30.300 -0.071 0.000 1.187 39 R HN 0.670 nan 8.270 nan 0.000 0.440 40 Y N 1.845 121.978 120.300 -0.279 0.000 2.331 40 Y HA 0.306 4.852 4.550 -0.007 0.000 0.338 40 Y C 0.248 176.158 175.900 0.017 0.000 0.992 40 Y CA -0.433 57.606 58.100 -0.101 0.000 1.121 40 Y CB 1.736 40.124 38.460 -0.120 0.000 1.184 40 Y HN 0.496 nan 8.280 nan 0.000 0.469 41 E N 1.957 122.260 120.200 0.172 0.000 2.187 41 E HA 0.615 4.960 4.350 -0.007 0.000 0.268 41 E C -1.268 175.549 176.600 0.362 0.000 0.896 41 E CA -0.514 56.027 56.400 0.236 0.000 0.766 41 E CB 1.015 30.731 29.700 0.027 0.000 1.142 41 E HN 0.592 nan 8.360 nan 0.000 0.408 42 S N 2.132 118.098 115.700 0.443 0.000 2.513 42 S HA 0.581 5.047 4.470 -0.007 0.000 0.299 42 S C -0.758 174.029 174.600 0.311 0.000 1.087 42 S CA -0.796 57.646 58.200 0.403 0.000 1.012 42 S CB 1.778 65.341 63.200 0.605 0.000 1.044 42 S HN 0.661 nan 8.310 nan 0.000 0.485 43 T N -1.073 113.483 114.554 0.003 0.000 2.906 43 T HA 0.496 4.842 4.350 -0.007 0.000 0.295 43 T C 0.813 174.843 174.700 -1.117 0.000 1.075 43 T CA -0.971 60.882 62.100 -0.412 0.000 1.005 43 T CB 1.694 70.444 68.868 -0.198 0.000 1.136 43 T HN 0.450 nan 8.240 nan 0.000 0.498 44 R N 0.802 120.315 120.500 -1.645 0.000 2.091 44 R HA -0.119 4.216 4.340 -0.007 0.000 0.238 44 R C 2.286 178.240 176.300 -0.577 0.000 1.136 44 R CA 2.254 57.478 56.100 -1.461 0.000 0.959 44 R CB -0.815 28.736 30.300 -1.249 0.000 0.856 44 R HN 0.834 nan 8.270 nan 0.000 0.437 45 S N -1.571 113.899 115.700 -0.382 0.000 2.500 45 S HA 0.001 4.467 4.470 -0.007 0.000 0.239 45 S C 1.272 175.779 174.600 -0.155 0.000 0.989 45 S CA 1.142 59.223 58.200 -0.199 0.000 0.951 45 S CB 0.315 63.438 63.200 -0.128 0.000 0.759 45 S HN 0.622 nan 8.310 nan 0.000 0.523 46 G N 0.116 108.807 108.800 -0.182 0.000 2.613 46 G HA2 -0.078 3.878 3.960 -0.007 0.000 0.199 46 G HA3 -0.078 3.878 3.960 -0.007 0.000 0.199 46 G C 0.034 174.886 174.900 -0.081 0.000 0.991 46 G CA -0.667 44.368 45.100 -0.107 0.000 0.756 46 G HN 0.457 nan 8.290 nan 0.000 0.515 47 R N 0.597 121.055 120.500 -0.069 0.000 2.490 47 R HA 0.597 4.933 4.340 -0.007 0.000 0.280 47 R C -0.286 176.012 176.300 -0.004 0.000 1.077 47 R CA -0.126 55.961 56.100 -0.022 0.000 1.065 47 R CB 0.473 30.784 30.300 0.018 0.000 1.003 47 R HN -0.023 nan 8.270 nan 0.000 0.470 48 R N 3.583 124.066 120.500 -0.027 0.000 2.467 48 R HA 0.181 4.517 4.340 -0.007 0.000 0.299 48 R C -0.157 176.197 176.300 0.089 0.000 1.120 48 R CA -0.556 55.477 56.100 -0.112 0.000 0.940 48 R CB 1.200 31.240 30.300 -0.433 0.000 1.161 48 R HN 0.797 nan 8.270 nan 0.000 0.506 49 M N 0.600 120.364 119.600 0.273 0.000 2.175 49 M HA -0.260 4.216 4.480 -0.007 0.000 0.192 49 M C -0.010 176.577 176.300 0.478 0.000 0.473 49 M CA 1.180 56.746 55.300 0.443 0.000 0.414 49 M CB -0.998 31.984 32.600 0.636 0.000 1.069 49 M HN 0.485 nan 8.290 nan 0.000 0.933 50 E N 1.321 121.676 120.200 0.258 0.000 2.229 50 E HA 0.423 4.769 4.350 -0.007 0.000 0.283 50 E C -0.716 175.858 176.600 -0.042 0.000 1.030 50 E CA -0.708 55.763 56.400 0.118 0.000 0.836 50 E CB 0.941 30.672 29.700 0.051 0.000 1.068 50 E HN 0.369 nan 8.360 nan 0.000 0.401 51 L N 4.724 125.858 121.223 -0.149 0.000 2.290 51 L HA 0.317 4.653 4.340 -0.007 0.000 0.284 51 L C -0.664 176.038 176.870 -0.281 0.000 1.078 51 L CA 0.332 54.892 54.840 -0.466 0.000 0.815 51 L CB 0.921 42.729 42.059 -0.419 0.000 1.162 51 L HN 0.583 nan 8.230 nan 0.000 0.435 52 S N 5.635 121.153 115.700 -0.304 0.000 2.704 52 S HA 0.824 5.290 4.470 -0.007 0.000 0.296 52 S C -0.681 173.776 174.600 -0.239 0.000 1.138 52 S CA -0.963 57.109 58.200 -0.213 0.000 0.875 52 S CB 1.722 64.831 63.200 -0.152 0.000 1.151 52 S HN 0.813 nan 8.310 nan 0.000 0.500 53 M N 0.777 120.217 119.600 -0.267 0.000 2.484 53 M HA 0.700 5.175 4.480 -0.007 0.000 0.289 53 M C -0.979 174.966 176.300 -0.592 0.000 1.206 53 M CA -0.063 54.986 55.300 -0.418 0.000 0.892 53 M CB 1.644 34.069 32.600 -0.292 0.000 1.712 53 M HN 1.175 nan 8.290 nan 0.000 0.462 54 G N 2.983 111.104 108.800 -1.132 0.000 2.708 54 G HA2 0.824 4.780 3.960 -0.007 0.000 0.289 54 G HA3 0.824 4.780 3.960 -0.007 0.000 0.289 54 G C -3.356 171.113 174.900 -0.718 0.000 1.416 54 G CA -0.847 43.660 45.100 -0.990 0.000 0.829 54 G HN 0.465 nan 8.290 nan 0.000 0.480 55 P HA 0.462 nan 4.420 nan 0.000 0.292 55 P C -0.534 176.873 177.300 0.180 0.000 1.283 55 P CA -0.533 62.552 63.100 -0.026 0.000 0.835 55 P CB 2.067 33.767 31.700 -0.001 0.000 1.017 56 I N 3.370 124.027 120.570 0.144 0.000 2.347 56 I HA 0.045 4.211 4.170 -0.007 0.000 0.294 56 I C 1.435 177.598 176.117 0.076 0.000 1.090 56 I CA -0.163 61.193 61.300 0.093 0.000 1.314 56 I CB 0.123 38.120 38.000 -0.006 0.000 1.423 56 I HN 0.163 nan 8.210 nan 0.000 0.503 57 Q N 5.254 125.116 119.800 0.103 0.000 2.471 57 Q HA 0.277 4.613 4.340 -0.007 0.000 0.223 57 Q C 0.823 176.920 176.000 0.163 0.000 1.045 57 Q CA -0.229 55.640 55.803 0.109 0.000 0.956 57 Q CB 0.853 29.648 28.738 0.095 0.000 1.249 57 Q HN 0.764 nan 8.270 nan 0.000 0.549 58 A N 0.992 123.889 122.820 0.128 0.000 2.115 58 A HA 0.073 4.389 4.320 -0.007 0.000 0.211 58 A C 0.261 177.949 177.584 0.173 0.000 1.169 58 A CA 0.374 52.508 52.037 0.162 0.000 0.787 58 A CB 0.258 19.312 19.000 0.090 0.000 0.858 58 A HN 0.608 nan 8.150 nan 0.000 0.474 59 N N -0.771 117.930 118.700 0.002 0.000 2.381 59 N HA 0.467 5.203 4.740 -0.007 0.000 0.294 59 N C -1.202 173.991 175.510 -0.528 0.000 1.216 59 N CA -0.413 52.500 53.050 -0.229 0.000 0.803 59 N CB 1.186 39.587 38.487 -0.142 0.000 1.372 59 N HN 0.396 nan 8.380 nan 0.000 0.500 60 H N -0.885 117.646 119.070 -0.897 0.000 3.029 60 H HA 0.485 5.037 4.556 -0.007 0.000 0.358 60 H C -1.489 173.574 175.328 -0.442 0.000 1.129 60 H CA -0.528 55.058 56.048 -0.771 0.000 1.230 60 H CB 1.488 30.508 29.762 -1.236 0.000 1.827 60 H HN 0.687 nan 8.280 nan 0.000 0.530 61 T N 1.499 115.570 114.554 -0.804 0.000 2.906 61 T HA 0.756 5.102 4.350 -0.007 0.000 0.295 61 T C 0.190 174.434 174.700 -0.759 0.000 1.075 61 T CA -0.248 61.460 62.100 -0.654 0.000 1.005 61 T CB 2.231 70.911 68.868 -0.314 0.000 1.136 61 T HN 1.075 nan 8.240 nan 0.000 0.498 62 G N -0.122 108.409 108.800 -0.448 0.000 2.357 62 G HA2 0.288 4.244 3.960 -0.007 0.000 0.643 62 G HA3 0.288 4.244 3.960 -0.007 0.000 0.643 62 G C 0.140 174.975 174.900 -0.109 0.000 1.358 62 G CA 0.333 45.291 45.100 -0.236 0.000 0.986 62 G HN 1.628 nan 8.290 nan 0.000 0.620 63 T N -1.127 113.409 114.554 -0.030 0.000 3.134 63 T HA 0.554 4.900 4.350 -0.007 0.000 0.260 63 T C 1.234 175.958 174.700 0.040 0.000 1.027 63 T CA 1.333 63.437 62.100 0.007 0.000 0.913 63 T CB -0.360 68.504 68.868 -0.006 0.000 1.046 63 T HN 1.836 nan 8.240 nan 0.000 0.553 64 G N 1.477 110.319 108.800 0.070 0.000 2.580 64 G HA2 0.518 4.474 3.960 -0.007 0.000 0.278 64 G HA3 0.518 4.474 3.960 -0.007 0.000 0.278 64 G C -0.353 174.589 174.900 0.069 0.000 1.212 64 G CA -0.871 44.269 45.100 0.066 0.000 0.939 64 G HN 0.459 nan 8.290 nan 0.000 0.513 65 L N -0.438 120.806 121.223 0.035 0.000 2.578 65 L HA 0.272 4.607 4.340 -0.007 0.000 0.279 65 L C -0.185 176.682 176.870 -0.006 0.000 1.227 65 L CA 0.255 55.105 54.840 0.016 0.000 0.900 65 L CB 0.457 42.517 42.059 0.001 0.000 1.144 65 L HN 0.356 nan 8.230 nan 0.000 0.496 66 L N 5.922 127.145 121.223 0.000 0.000 2.385 66 L HA 0.599 4.935 4.340 -0.007 0.000 0.273 66 L C -1.388 175.465 176.870 -0.029 0.000 0.990 66 L CA -0.257 54.566 54.840 -0.029 0.000 0.821 66 L CB 1.656 43.732 42.059 0.028 0.000 1.279 66 L HN 0.503 nan 8.230 nan 0.000 0.412 67 L N 4.491 125.675 121.223 -0.065 0.000 2.319 67 L HA 0.558 4.894 4.340 -0.007 0.000 0.281 67 L C -0.497 176.337 176.870 -0.061 0.000 1.005 67 L CA -0.450 54.362 54.840 -0.047 0.000 0.828 67 L CB 1.742 43.775 42.059 -0.043 0.000 1.227 67 L HN 0.552 nan 8.230 nan 0.000 0.415 68 T N 3.862 118.397 114.554 -0.032 0.000 2.756 68 T HA 0.368 4.714 4.350 -0.007 0.000 0.290 68 T C -0.132 174.562 174.700 -0.009 0.000 0.985 68 T CA -0.461 61.612 62.100 -0.044 0.000 0.955 68 T CB 1.458 70.306 68.868 -0.033 0.000 0.930 68 T HN 0.227 nan 8.240 nan 0.000 0.451 69 L N 3.893 125.115 121.223 -0.001 0.000 2.490 69 L HA 0.147 4.483 4.340 -0.007 0.000 0.274 69 L C 0.216 177.093 176.870 0.012 0.000 1.201 69 L CA 0.740 55.601 54.840 0.036 0.000 0.869 69 L CB 0.344 42.458 42.059 0.091 0.000 1.123 69 L HN 0.638 nan 8.230 nan 0.000 0.484 70 Q N 6.727 126.535 119.800 0.014 0.000 2.700 70 Q HA 0.274 4.610 4.340 -0.007 0.000 0.249 70 Q C -1.731 174.247 176.000 -0.036 0.000 1.033 70 Q CA -1.477 54.321 55.803 -0.008 0.000 0.804 70 Q CB 1.013 29.752 28.738 0.002 0.000 1.164 70 Q HN 0.508 nan 8.270 nan 0.000 0.500 71 P HA -0.166 nan 4.420 nan 0.000 0.228 71 P C 0.279 177.531 177.300 -0.081 0.000 1.151 71 P CA 1.072 64.140 63.100 -0.052 0.000 0.770 71 P CB 0.579 32.258 31.700 -0.035 0.000 0.786 72 E N -0.637 119.514 120.200 -0.082 0.000 2.476 72 E HA 0.072 4.418 4.350 -0.007 0.000 0.199 72 E C 0.700 177.208 176.600 -0.153 0.000 1.021 72 E CA 0.301 56.644 56.400 -0.095 0.000 0.907 72 E CB 0.085 29.749 29.700 -0.060 0.000 0.974 72 E HN 0.495 nan 8.360 nan 0.000 0.489 73 Q N 1.473 121.151 119.800 -0.204 0.000 2.456 73 Q HA 0.248 4.584 4.340 -0.007 0.000 0.234 73 Q C -0.368 175.180 176.000 -0.753 0.000 1.061 73 Q CA 0.052 55.622 55.803 -0.387 0.000 0.896 73 Q CB 0.899 29.502 28.738 -0.226 0.000 1.233 73 Q HN -0.127 nan 8.270 nan 0.000 0.506 74 K N 2.791 122.762 120.400 -0.714 0.000 2.213 74 K HA 0.441 4.757 4.320 -0.007 0.000 0.270 74 K C -0.572 175.594 176.600 -0.724 0.000 1.002 74 K CA -0.132 55.802 56.287 -0.589 0.000 0.868 74 K CB 1.068 33.415 32.500 -0.254 0.000 1.093 74 K HN 0.293 nan 8.250 nan 0.000 0.454 75 F N 0.403 120.362 119.950 0.015 0.000 3.114 75 F HA 0.140 4.663 4.527 -0.007 0.000 0.195 75 F C 0.977 176.802 175.800 0.040 0.000 1.540 75 F CA -0.949 57.066 58.000 0.026 0.000 0.910 75 F CB -0.118 38.868 39.000 -0.022 0.000 1.972 75 F HN 0.363 nan 8.300 nan 0.000 0.385 76 Q N 2.408 122.369 119.800 0.269 0.000 2.373 76 Q HA 0.177 4.512 4.340 -0.007 0.000 0.255 76 Q C -1.153 174.920 176.000 0.122 0.000 0.980 76 Q CA -0.058 55.847 55.803 0.170 0.000 0.882 76 Q CB 0.899 29.720 28.738 0.139 0.000 1.249 76 Q HN 0.429 nan 8.270 nan 0.000 0.438 77 K N 1.584 122.044 120.400 0.100 0.000 2.174 77 K HA 0.331 4.647 4.320 -0.007 0.000 0.275 77 K C -0.580 176.057 176.600 0.063 0.000 1.015 77 K CA -0.703 55.628 56.287 0.074 0.000 0.933 77 K CB 1.572 34.110 32.500 0.063 0.000 1.025 77 K HN 0.440 nan 8.250 nan 0.000 0.463 78 V N 3.900 123.842 119.914 0.046 0.000 2.488 78 V HA -0.009 4.107 4.120 -0.007 0.000 0.277 78 V C 1.350 177.426 176.094 -0.031 0.000 1.046 78 V CA 0.046 62.355 62.300 0.014 0.000 0.986 78 V CB 1.156 33.009 31.823 0.050 0.000 0.989 78 V HN 0.739 nan 8.190 nan 0.000 0.475 79 K N 4.139 124.502 120.400 -0.062 0.000 1.991 79 K HA 0.279 4.595 4.320 -0.007 0.000 0.207 79 K C 0.743 177.217 176.600 -0.209 0.000 1.045 79 K CA 1.556 57.752 56.287 -0.151 0.000 0.937 79 K CB -0.254 32.154 32.500 -0.152 0.000 0.720 79 K HN 0.953 nan 8.250 nan 0.000 0.438 80 G N -2.434 106.199 108.800 -0.278 0.000 2.333 80 G HA2 0.346 4.301 3.960 -0.007 0.000 0.288 80 G HA3 0.346 4.301 3.960 -0.007 0.000 0.288 80 G C -1.574 172.946 174.900 -0.634 0.000 1.286 80 G CA -0.887 44.039 45.100 -0.289 0.000 0.865 80 G HN 0.039 nan 8.290 nan 0.000 0.506 81 F N -0.406 119.499 119.950 -0.074 0.000 2.608 81 F HA 0.790 5.313 4.527 -0.007 0.000 0.309 81 F C 0.705 176.224 175.800 -0.468 0.000 1.103 81 F CA 0.585 58.482 58.000 -0.171 0.000 0.954 81 F CB 2.571 41.503 39.000 -0.113 0.000 1.267 81 F HN 1.244 nan 8.300 nan 0.000 0.444 82 G N 0.341 108.818 108.800 -0.538 0.000 2.393 82 G HA2 0.563 4.519 3.960 -0.007 0.000 0.264 82 G HA3 0.563 4.519 3.960 -0.007 0.000 0.264 82 G C -1.329 173.203 174.900 -0.613 0.000 1.221 82 G CA 0.012 44.469 45.100 -1.071 0.000 0.912 82 G HN 1.098 nan 8.290 nan 0.000 0.483 83 G N -1.595 107.070 108.800 -0.225 0.000 2.663 83 G HA2 0.781 4.737 3.960 -0.007 0.000 0.299 83 G HA3 0.781 4.737 3.960 -0.007 0.000 0.299 83 G C -1.020 173.942 174.900 0.104 0.000 1.372 83 G CA 0.499 45.596 45.100 -0.005 0.000 0.781 83 G HN 1.781 nan 8.290 nan 0.000 0.491 84 A N -0.169 122.730 122.820 0.131 0.000 2.274 84 A HA 0.614 4.930 4.320 -0.007 0.000 0.309 84 A C -0.011 177.608 177.584 0.057 0.000 1.226 84 A CA -0.541 51.594 52.037 0.162 0.000 0.853 84 A CB 1.062 20.251 19.000 0.315 0.000 1.146 84 A HN 0.655 nan 8.150 nan 0.000 0.518 85 M N 4.073 123.737 119.600 0.108 0.000 3.422 85 M HA 0.170 4.646 4.480 -0.007 0.000 0.248 85 M C 0.792 177.120 176.300 0.047 0.000 1.433 85 M CA -0.201 55.144 55.300 0.076 0.000 1.592 85 M CB -1.026 31.646 32.600 0.119 0.000 1.078 85 M HN 0.773 nan 8.290 nan 0.000 0.578 86 T N -1.508 113.003 114.554 -0.071 0.000 2.813 86 T HA 0.186 4.532 4.350 -0.007 0.000 0.297 86 T C 0.905 175.590 174.700 -0.026 0.000 1.036 86 T CA -0.620 61.413 62.100 -0.111 0.000 1.044 86 T CB 0.678 69.332 68.868 -0.357 0.000 0.993 86 T HN 0.481 nan 8.240 nan 0.000 0.535 87 D N 1.057 121.467 120.400 0.018 0.000 2.133 87 D HA -0.110 4.526 4.640 -0.007 0.000 0.195 87 D C 2.339 178.668 176.300 0.048 0.000 0.997 87 D CA 1.822 55.861 54.000 0.065 0.000 0.840 87 D CB -0.830 40.036 40.800 0.110 0.000 0.947 87 D HN 0.750 nan 8.370 nan 0.000 0.452 88 A N 1.012 123.861 122.820 0.049 0.000 1.902 88 A HA -0.020 4.296 4.320 -0.007 0.000 0.217 88 A C 2.340 179.928 177.584 0.006 0.000 1.181 88 A CA 2.268 54.346 52.037 0.068 0.000 0.623 88 A CB -0.771 18.341 19.000 0.187 0.000 0.818 88 A HN 0.239 nan 8.150 nan 0.000 0.443 89 A N -0.090 122.694 122.820 -0.060 0.000 1.883 89 A HA 0.120 4.436 4.320 -0.007 0.000 0.217 89 A C 2.508 180.089 177.584 -0.006 0.000 1.186 89 A CA 2.276 54.279 52.037 -0.055 0.000 0.624 89 A CB -1.040 17.904 19.000 -0.094 0.000 0.822 89 A HN 1.082 nan 8.150 nan 0.000 0.444 90 A N -0.555 122.270 122.820 0.008 0.000 1.930 90 A HA 0.061 4.377 4.320 -0.007 0.000 0.217 90 A C 2.146 179.740 177.584 0.018 0.000 1.175 90 A CA 1.639 53.689 52.037 0.021 0.000 0.627 90 A CB -0.552 18.469 19.000 0.034 0.000 0.815 90 A HN 0.922 nan 8.150 nan 0.000 0.443 91 L N -0.071 121.165 121.223 0.023 0.000 2.072 91 L HA -0.063 4.273 4.340 -0.007 0.000 0.205 91 L C 1.742 178.623 176.870 0.018 0.000 1.079 91 L CA 2.183 57.037 54.840 0.024 0.000 0.752 91 L CB -0.730 41.350 42.059 0.035 0.000 0.906 91 L HN 0.258 nan 8.230 nan 0.000 0.436 92 N N 0.537 119.246 118.700 0.016 0.000 2.084 92 N HA -0.205 4.531 4.740 -0.007 0.000 0.190 92 N C 2.034 177.542 175.510 -0.004 0.000 1.030 92 N CA 2.116 55.171 53.050 0.009 0.000 0.849 92 N CB -0.411 38.080 38.487 0.006 0.000 1.012 92 N HN 0.715 nan 8.380 nan 0.000 0.423 93 I N -0.205 120.358 120.570 -0.013 0.000 2.252 93 I HA -0.130 4.036 4.170 -0.007 0.000 0.245 93 I C 1.705 177.811 176.117 -0.017 0.000 1.102 93 I CA 1.173 62.452 61.300 -0.034 0.000 1.385 93 I CB -0.185 37.788 38.000 -0.045 0.000 1.064 93 I HN -0.050 nan 8.210 nan 0.000 0.414 94 L N 1.178 122.400 121.223 -0.002 0.000 2.551 94 L HA 0.041 4.377 4.340 -0.007 0.000 0.228 94 L C 2.566 179.440 176.870 0.007 0.000 1.153 94 L CA 0.721 55.563 54.840 0.004 0.000 0.851 94 L CB -0.507 41.556 42.059 0.007 0.000 0.959 94 L HN 0.405 nan 8.230 nan 0.000 0.451 95 A N -0.575 122.250 122.820 0.009 0.000 2.178 95 A HA 0.202 4.518 4.320 -0.007 0.000 0.211 95 A C 1.061 178.655 177.584 0.017 0.000 1.157 95 A CA 0.047 52.092 52.037 0.013 0.000 0.780 95 A CB -0.106 18.904 19.000 0.015 0.000 0.828 95 A HN 0.231 nan 8.150 nan 0.000 0.476 96 L N 0.507 121.741 121.223 0.018 0.000 2.468 96 L HA 0.267 4.603 4.340 -0.007 0.000 0.254 96 L C 1.071 177.959 176.870 0.029 0.000 1.171 96 L CA -0.472 54.387 54.840 0.032 0.000 0.809 96 L CB 0.860 42.948 42.059 0.049 0.000 1.155 96 L HN 0.326 nan 8.230 nan 0.000 0.473 97 S N -0.256 115.466 115.700 0.037 0.000 2.585 97 S HA 0.187 4.653 4.470 -0.007 0.000 0.273 97 S C -1.931 172.688 174.600 0.032 0.000 1.339 97 S CA -1.077 57.141 58.200 0.030 0.000 1.028 97 S CB 0.953 64.171 63.200 0.030 0.000 0.906 97 S HN 0.383 nan 8.310 nan 0.000 0.528 98 P HA -0.128 nan 4.420 nan 0.000 0.219 98 P C -1.534 175.785 177.300 0.032 0.000 1.158 98 P CA 1.783 64.897 63.100 0.023 0.000 0.895 98 P CB -1.242 30.469 31.700 0.018 0.000 0.792 99 P HA -0.064 nan 4.420 nan 0.000 0.221 99 P C 1.328 178.672 177.300 0.074 0.000 1.150 99 P CA 1.687 64.814 63.100 0.045 0.000 0.800 99 P CB -0.568 31.155 31.700 0.038 0.000 0.787 100 A N -0.167 122.709 122.820 0.094 0.000 1.897 100 A HA -0.225 4.091 4.320 -0.007 0.000 0.215 100 A C 2.236 179.898 177.584 0.130 0.000 1.181 100 A CA 1.368 53.515 52.037 0.184 0.000 0.620 100 A CB -1.284 17.828 19.000 0.187 0.000 0.821 100 A HN 0.135 nan 8.150 nan 0.000 0.443 101 Q N 0.137 119.959 119.800 0.037 0.000 2.062 101 Q HA -0.219 4.117 4.340 -0.007 0.000 0.209 101 Q C 1.886 177.876 176.000 -0.016 0.000 0.996 101 Q CA 1.762 57.550 55.803 -0.025 0.000 0.859 101 Q CB -0.343 28.393 28.738 -0.004 0.000 0.920 101 Q HN 0.668 nan 8.270 nan 0.000 0.415 102 N N 0.450 119.165 118.700 0.025 0.000 2.166 102 N HA -0.122 4.614 4.740 -0.007 0.000 0.186 102 N C 1.917 177.460 175.510 0.055 0.000 1.019 102 N CA 1.014 54.088 53.050 0.040 0.000 0.856 102 N CB -0.157 38.354 38.487 0.040 0.000 0.993 102 N HN 0.255 nan 8.380 nan 0.000 0.426 103 L N 0.872 122.146 121.223 0.085 0.000 2.093 103 L HA -0.106 4.230 4.340 -0.007 0.000 0.208 103 L C 2.498 179.438 176.870 0.117 0.000 1.085 103 L CA 0.596 55.519 54.840 0.138 0.000 0.755 103 L CB -0.450 41.736 42.059 0.212 0.000 0.904 103 L HN 0.126 nan 8.230 nan 0.000 0.435 104 L N -0.054 121.096 121.223 -0.121 0.000 1.970 104 L HA -0.262 4.073 4.340 -0.007 0.000 0.212 104 L C 2.541 179.322 176.870 -0.149 0.000 1.071 104 L CA 1.586 56.099 54.840 -0.545 0.000 0.751 104 L CB -0.180 41.320 42.059 -0.931 0.000 0.889 104 L HN 0.150 nan 8.230 nan 0.000 0.432 105 L N -0.529 120.715 121.223 0.034 0.000 2.079 105 L HA -0.274 4.062 4.340 -0.007 0.000 0.210 105 L C 2.609 179.662 176.870 0.305 0.000 1.081 105 L CA 1.415 56.422 54.840 0.279 0.000 0.752 105 L CB -0.599 41.577 42.059 0.196 0.000 0.896 105 L HN 0.257 nan 8.230 nan 0.000 0.433 106 K N -0.250 120.243 120.400 0.156 0.000 2.063 106 K HA -0.142 4.174 4.320 -0.007 0.000 0.208 106 K C 2.326 178.996 176.600 0.117 0.000 1.048 106 K CA 1.612 57.984 56.287 0.141 0.000 0.928 106 K CB -0.142 32.415 32.500 0.095 0.000 0.713 106 K HN 0.151 nan 8.250 nan 0.000 0.442 107 S N 0.044 115.774 115.700 0.051 0.000 2.374 107 S HA -0.180 4.286 4.470 -0.007 0.000 0.227 107 S C 1.756 176.391 174.600 0.057 0.000 1.037 107 S CA 1.392 59.609 58.200 0.029 0.000 1.024 107 S CB -0.290 62.783 63.200 -0.211 0.000 0.861 107 S HN 0.349 nan 8.310 nan 0.000 0.456 108 Y N -1.326 118.890 120.300 -0.141 0.000 2.347 108 Y HA 0.129 4.675 4.550 -0.006 0.000 0.294 108 Y C 1.514 176.956 175.900 -0.764 0.000 1.117 108 Y CA 0.520 58.179 58.100 -0.736 0.000 1.184 108 Y CB 0.168 37.952 38.460 -1.126 0.000 1.047 108 Y HN 0.215 nan 8.280 nan 0.000 0.546 109 F N -1.989 118.032 119.950 0.119 0.000 2.752 109 F HA 0.152 4.674 4.527 -0.007 0.000 0.310 109 F C 1.188 177.032 175.800 0.074 0.000 1.097 109 F CA -0.321 57.745 58.000 0.110 0.000 1.238 109 F CB 0.247 39.317 39.000 0.116 0.000 1.061 109 F HN -0.287 nan 8.300 nan 0.000 0.591 110 S N 0.855 116.683 115.700 0.213 0.000 2.617 110 S HA 0.093 4.558 4.470 -0.007 0.000 0.269 110 S C 1.285 175.935 174.600 0.083 0.000 1.292 110 S CA -0.251 58.035 58.200 0.144 0.000 1.010 110 S CB 1.216 64.495 63.200 0.132 0.000 0.944 110 S HN 0.441 nan 8.310 nan 0.000 0.536 111 E N 1.537 121.774 120.200 0.063 0.000 2.265 111 E HA -0.170 4.176 4.350 -0.007 0.000 0.196 111 E C 1.043 177.668 176.600 0.042 0.000 0.996 111 E CA 1.633 58.045 56.400 0.019 0.000 0.832 111 E CB -0.422 29.293 29.700 0.025 0.000 0.756 111 E HN 0.881 nan 8.360 nan 0.000 0.491 112 E N 0.785 121.050 120.200 0.108 0.000 2.511 112 E HA 0.142 4.488 4.350 -0.007 0.000 0.196 112 E C 0.980 177.769 176.600 0.314 0.000 1.066 112 E CA 0.359 56.880 56.400 0.202 0.000 0.871 112 E CB 0.443 30.235 29.700 0.154 0.000 0.863 112 E HN 0.391 nan 8.360 nan 0.000 0.520 113 G N 1.611 110.533 108.800 0.202 0.000 3.247 113 G HA2 0.367 4.323 3.960 -0.007 0.000 0.163 113 G HA3 0.367 4.323 3.960 -0.007 0.000 0.163 113 G C 0.532 175.451 174.900 0.032 0.000 1.206 113 G CA -0.600 44.632 45.100 0.221 0.000 0.918 113 G HN 0.226 nan 8.290 nan 0.000 0.625 114 I N -2.046 118.458 120.570 -0.109 0.000 3.914 114 I HA 0.494 4.660 4.170 -0.007 0.000 0.333 114 I C 1.115 177.091 176.117 -0.236 0.000 1.449 114 I CA 0.220 61.333 61.300 -0.312 0.000 1.135 114 I CB 0.265 37.961 38.000 -0.506 0.000 1.073 114 I HN 0.754 nan 8.210 nan 0.000 0.401 115 G N 1.464 110.183 108.800 -0.135 0.000 2.323 115 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.292 115 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.292 115 G C -0.071 174.905 174.900 0.126 0.000 1.040 115 G CA -0.059 45.024 45.100 -0.029 0.000 0.942 115 G HN 0.675 nan 8.290 nan 0.000 0.506 116 Y N 0.316 120.558 120.300 -0.097 0.000 2.610 116 Y HA 0.101 4.647 4.550 -0.007 0.000 0.332 116 Y C 1.666 177.637 175.900 0.119 0.000 1.201 116 Y CA 0.181 58.243 58.100 -0.064 0.000 1.465 116 Y CB 0.642 38.865 38.460 -0.395 0.000 1.283 116 Y HN 0.475 nan 8.280 nan 0.000 0.563 117 N N 2.764 121.581 118.700 0.195 0.000 2.160 117 N HA 0.104 4.840 4.740 -0.007 0.000 0.226 117 N C -0.870 174.675 175.510 0.059 0.000 1.256 117 N CA 0.221 53.352 53.050 0.135 0.000 0.890 117 N CB 0.639 39.161 38.487 0.057 0.000 1.116 117 N HN 0.271 nan 8.380 nan 0.000 0.517 118 I N 1.264 121.869 120.570 0.057 0.000 2.569 118 I HA 0.516 4.682 4.170 -0.007 0.000 0.296 118 I C -0.447 175.761 176.117 0.151 0.000 1.028 118 I CA -0.842 60.496 61.300 0.064 0.000 1.082 118 I CB 2.117 40.150 38.000 0.056 0.000 1.264 118 I HN -0.133 nan 8.210 nan 0.000 0.429 119 I N 4.467 125.146 120.570 0.182 0.000 2.500 119 I HA 0.352 4.518 4.170 -0.007 0.000 0.286 119 I C -0.069 176.187 176.117 0.232 0.000 1.063 119 I CA -0.594 60.831 61.300 0.208 0.000 1.062 119 I CB 2.272 40.378 38.000 0.176 0.000 1.223 119 I HN 0.545 nan 8.210 nan 0.000 0.435 120 R N 5.668 126.319 120.500 0.252 0.000 2.308 120 R HA 0.603 4.939 4.340 -0.007 0.000 0.305 120 R C -1.420 175.069 176.300 0.315 0.000 1.053 120 R CA -0.274 56.011 56.100 0.308 0.000 0.957 120 R CB 1.123 31.613 30.300 0.317 0.000 1.022 120 R HN 0.444 nan 8.270 nan 0.000 0.461 121 V N 7.702 127.828 119.914 0.354 0.000 2.376 121 V HA 0.332 4.448 4.120 -0.007 0.000 0.287 121 V C -2.196 174.059 176.094 0.269 0.000 1.015 121 V CA -2.226 60.277 62.300 0.338 0.000 0.834 121 V CB 1.552 33.657 31.823 0.470 0.000 1.001 121 V HN 0.852 nan 8.190 nan 0.000 0.428 122 P HA 0.205 nan 4.420 nan 0.000 0.268 122 P C -0.322 176.997 177.300 0.032 0.000 1.204 122 P CA 0.040 63.227 63.100 0.145 0.000 0.768 122 P CB 0.387 32.026 31.700 -0.102 0.000 0.842 123 M N 3.280 122.800 119.600 -0.132 0.000 2.201 123 M HA 0.437 4.913 4.480 -0.007 0.000 0.345 123 M C 0.728 176.835 176.300 -0.323 0.000 1.352 123 M CA 0.191 55.299 55.300 -0.320 0.000 1.218 123 M CB -0.405 31.790 32.600 -0.676 0.000 1.512 123 M HN 0.575 nan 8.290 nan 0.000 0.447 124 A N 1.870 124.413 122.820 -0.462 0.000 6.088 124 A HA -0.164 4.152 4.320 -0.007 0.000 0.261 124 A C 0.373 177.611 177.584 -0.577 0.000 2.138 124 A CA 0.397 52.034 52.037 -0.667 0.000 0.708 124 A CB -1.767 16.594 19.000 -1.065 0.000 1.068 124 A HN 0.954 nan 8.150 nan 0.000 0.364 125 S N -0.335 114.756 115.700 -1.016 0.000 2.585 125 S HA 0.558 5.024 4.470 -0.007 0.000 0.273 125 S C 0.564 174.879 174.600 -0.475 0.000 1.339 125 S CA 0.296 58.001 58.200 -0.825 0.000 1.028 125 S CB 0.449 63.001 63.200 -1.080 0.000 0.906 125 S HN 2.553 nan 8.310 nan 0.000 0.528 126 C N 0.710 119.754 119.300 -0.426 0.000 3.308 126 C HA 0.652 5.108 4.460 -0.007 0.000 0.360 126 C C 1.373 176.326 174.990 -0.063 0.000 1.695 126 C CA -0.007 58.706 59.018 -0.509 0.000 1.366 126 C CB 0.646 27.554 27.740 -1.387 0.000 2.121 126 C HN 0.887 nan 8.230 nan 0.000 0.442 127 D N 0.574 120.927 120.400 -0.078 0.000 2.218 127 D HA -0.141 4.495 4.640 -0.007 0.000 0.204 127 D C 0.647 176.735 176.300 -0.353 0.000 0.976 127 D CA 1.227 55.064 54.000 -0.271 0.000 0.853 127 D CB -0.465 39.645 40.800 -1.149 0.000 0.939 127 D HN 0.604 nan 8.370 nan 0.000 0.481 128 F N 1.105 120.999 119.950 -0.093 0.000 2.871 128 F HA 0.312 4.835 4.527 -0.007 0.000 0.317 128 F C 0.341 176.099 175.800 -0.069 0.000 1.193 128 F CA -0.108 57.826 58.000 -0.109 0.000 1.311 128 F CB 0.193 39.021 39.000 -0.286 0.000 1.380 128 F HN -0.255 nan 8.300 nan 0.000 0.557 129 S N 0.207 115.972 115.700 0.108 0.000 2.588 129 S HA 0.485 4.951 4.470 -0.007 0.000 0.275 129 S C 0.517 175.212 174.600 0.160 0.000 1.130 129 S CA -0.652 57.611 58.200 0.106 0.000 0.855 129 S CB 1.739 64.939 63.200 0.000 0.000 1.116 129 S HN 0.358 nan 8.310 nan 0.000 0.472 130 I N -0.531 120.111 120.570 0.120 0.000 3.976 130 I HA 0.491 4.657 4.170 -0.007 0.000 0.337 130 I C 0.245 176.394 176.117 0.054 0.000 1.359 130 I CA -0.359 61.017 61.300 0.126 0.000 1.098 130 I CB -0.074 37.986 38.000 0.101 0.000 1.027 130 I HN 0.510 nan 8.210 nan 0.000 0.394 131 R N 0.133 120.611 120.500 -0.037 0.000 2.690 131 R HA 0.536 4.872 4.340 -0.007 0.000 0.269 131 R C -1.019 175.113 176.300 -0.279 0.000 1.037 131 R CA -0.430 55.587 56.100 -0.140 0.000 0.877 131 R CB 0.666 30.965 30.300 -0.002 0.000 1.255 131 R HN 0.100 nan 8.270 nan 0.000 0.467 132 T N -0.331 113.958 114.554 -0.441 0.000 2.907 132 T HA 0.693 5.039 4.350 -0.007 0.000 0.284 132 T C -0.608 174.006 174.700 -0.144 0.000 1.004 132 T CA -0.566 61.243 62.100 -0.485 0.000 1.063 132 T CB 0.807 69.270 68.868 -0.675 0.000 0.992 132 T HN 0.801 nan 8.240 nan 0.000 0.483 133 Y N -1.676 118.501 120.300 -0.205 0.000 2.554 133 Y HA 0.522 5.068 4.550 -0.007 0.000 0.338 133 Y C -0.743 175.077 175.900 -0.133 0.000 1.247 133 Y CA -1.083 56.940 58.100 -0.128 0.000 1.255 133 Y CB 0.176 38.578 38.460 -0.097 0.000 1.346 133 Y HN 1.043 nan 8.280 nan 0.000 0.481 134 T N -1.091 113.485 114.554 0.037 0.000 2.927 134 T HA 0.439 4.785 4.350 -0.007 0.000 0.286 134 T C 0.000 174.809 174.700 0.182 0.000 1.040 134 T CA -0.642 61.456 62.100 -0.003 0.000 1.010 134 T CB 1.171 70.066 68.868 0.044 0.000 1.177 134 T HN 0.793 nan 8.240 nan 0.000 0.546 135 Y N -0.010 120.375 120.300 0.141 0.000 2.571 135 Y HA 0.347 4.892 4.550 -0.007 0.000 0.294 135 Y C 1.669 177.410 175.900 -0.265 0.000 1.141 135 Y CA -0.104 57.804 58.100 -0.319 0.000 1.308 135 Y CB 0.244 38.072 38.460 -1.053 0.000 1.002 135 Y HN 0.772 nan 8.280 nan 0.000 0.551 136 A N -0.181 122.814 122.820 0.291 0.000 3.216 136 A HA 0.243 4.559 4.320 -0.007 0.000 0.321 136 A C -0.332 177.546 177.584 0.490 0.000 1.042 136 A CA -0.517 51.764 52.037 0.406 0.000 0.838 136 A CB -0.151 19.245 19.000 0.659 0.000 1.136 136 A HN 0.130 nan 8.150 nan 0.000 0.483 137 D N 0.577 121.169 120.400 0.320 0.000 2.349 137 D HA 0.008 4.644 4.640 -0.007 0.000 0.224 137 D C 0.250 176.687 176.300 0.229 0.000 1.029 137 D CA 0.807 54.986 54.000 0.297 0.000 0.879 137 D CB 0.316 41.219 40.800 0.171 0.000 0.906 137 D HN 0.411 nan 8.370 nan 0.000 0.528 138 T N 3.592 118.233 114.554 0.147 0.000 2.784 138 T HA 0.147 4.493 4.350 -0.007 0.000 0.291 138 T C -2.374 172.089 174.700 -0.394 0.000 0.942 138 T CA -1.088 60.979 62.100 -0.056 0.000 1.161 138 T CB 1.050 69.888 68.868 -0.051 0.000 0.885 138 T HN -0.043 nan 8.240 nan 0.000 0.534 139 P HA 0.101 nan 4.420 nan 0.000 0.265 139 P C 0.184 176.863 177.300 -1.034 0.000 1.193 139 P CA 0.163 62.819 63.100 -0.740 0.000 0.765 139 P CB 0.269 31.822 31.700 -0.245 0.000 0.823 140 D N -0.051 119.362 120.400 -1.645 0.000 2.870 140 D HA -0.191 4.445 4.640 -0.007 0.000 0.228 140 D C -0.082 175.389 176.300 -1.381 0.000 1.147 140 D CA 1.033 54.223 54.000 -1.349 0.000 0.757 140 D CB -1.652 38.920 40.800 -0.381 0.000 1.091 140 D HN 0.470 nan 8.370 nan 0.000 0.429 141 D N -0.581 118.758 120.400 -1.768 0.000 2.801 141 D HA 0.108 4.744 4.640 -0.007 0.000 0.232 141 D C 1.082 177.195 176.300 -0.311 0.000 1.128 141 D CA -0.303 53.273 54.000 -0.706 0.000 1.003 141 D CB -0.779 39.820 40.800 -0.336 0.000 1.110 141 D HN 0.144 nan 8.370 nan 0.000 0.477 142 F N 0.105 120.077 119.950 0.036 0.000 2.333 142 F HA -0.114 4.409 4.527 -0.007 0.000 0.300 142 F C 2.357 178.310 175.800 0.254 0.000 1.083 142 F CA 0.650 58.815 58.000 0.276 0.000 1.395 142 F CB -0.012 39.085 39.000 0.162 0.000 1.056 142 F HN 0.258 nan 8.300 nan 0.000 0.529 143 Q N -0.030 119.957 119.800 0.312 0.000 2.451 143 Q HA 0.098 4.434 4.340 -0.007 0.000 0.206 143 Q C 1.175 177.334 176.000 0.266 0.000 0.947 143 Q CA 0.316 56.274 55.803 0.258 0.000 0.937 143 Q CB 0.118 28.976 28.738 0.200 0.000 1.025 143 Q HN 0.526 nan 8.270 nan 0.000 0.511 144 L N 0.290 121.703 121.223 0.315 0.000 3.865 144 L HA -0.306 4.030 4.340 -0.007 0.000 0.408 144 L C 1.145 178.182 176.870 0.279 0.000 1.209 144 L CA 0.429 55.482 54.840 0.354 0.000 0.940 144 L CB -1.897 40.380 42.059 0.362 0.000 1.971 144 L HN 0.336 nan 8.230 nan 0.000 0.899 145 H N 0.765 119.933 119.070 0.164 0.000 2.421 145 H HA -0.027 4.524 4.556 -0.007 0.000 0.298 145 H C 1.612 177.021 175.328 0.135 0.000 1.087 145 H CA 2.133 58.255 56.048 0.122 0.000 1.330 145 H CB 0.257 30.065 29.762 0.077 0.000 1.388 145 H HN 0.477 nan 8.280 nan 0.000 0.526 146 N N 0.099 118.894 118.700 0.158 0.000 2.295 146 N HA -0.035 4.701 4.740 -0.007 0.000 0.221 146 N C -0.708 174.897 175.510 0.159 0.000 1.129 146 N CA -0.159 52.955 53.050 0.107 0.000 0.836 146 N CB 0.067 38.632 38.487 0.131 0.000 1.040 146 N HN 0.212 nan 8.380 nan 0.000 0.494 147 F N 2.968 122.951 119.950 0.053 0.000 2.543 147 F HA 0.006 4.529 4.527 -0.007 0.000 0.375 147 F C 0.490 176.287 175.800 -0.005 0.000 1.075 147 F CA -0.008 58.023 58.000 0.052 0.000 1.225 147 F CB 0.397 39.402 39.000 0.009 0.000 1.099 147 F HN -0.061 nan 8.300 nan 0.000 0.561 148 S N 5.696 121.229 115.700 -0.279 0.000 2.547 148 S HA 0.531 4.997 4.470 -0.007 0.000 0.270 148 S C -1.216 173.218 174.600 -0.277 0.000 1.150 148 S CA -1.261 56.840 58.200 -0.165 0.000 0.850 148 S CB 1.116 64.296 63.200 -0.034 0.000 1.118 148 S HN 0.648 nan 8.310 nan 0.000 0.461 149 L N 2.593 123.691 121.223 -0.207 0.000 2.360 149 L HA 0.425 4.761 4.340 -0.007 0.000 0.276 149 L C -1.770 175.060 176.870 -0.068 0.000 1.121 149 L CA -1.497 53.243 54.840 -0.167 0.000 0.845 149 L CB 0.094 42.046 42.059 -0.179 0.000 1.143 149 L HN 0.547 nan 8.230 nan 0.000 0.452 150 P HA 0.126 nan 4.420 nan 0.000 0.279 150 P C 0.170 177.398 177.300 -0.119 0.000 1.282 150 P CA -0.483 62.538 63.100 -0.131 0.000 0.788 150 P CB 0.907 32.406 31.700 -0.334 0.000 1.139 151 E N -0.250 119.870 120.200 -0.133 0.000 2.204 151 E HA -0.198 4.148 4.350 -0.007 0.000 0.195 151 E C 1.645 178.200 176.600 -0.076 0.000 0.990 151 E CA 1.156 57.502 56.400 -0.090 0.000 0.821 151 E CB -0.103 29.550 29.700 -0.079 0.000 0.750 151 E HN 0.478 nan 8.360 nan 0.000 0.477 152 E N 0.930 121.069 120.200 -0.102 0.000 2.114 152 E HA -0.225 4.120 4.350 -0.007 0.000 0.199 152 E C 1.414 178.040 176.600 0.043 0.000 1.008 152 E CA 1.944 58.330 56.400 -0.023 0.000 0.810 152 E CB -0.046 29.647 29.700 -0.011 0.000 0.739 152 E HN 0.304 nan 8.360 nan 0.000 0.456 153 D N -1.499 118.929 120.400 0.046 0.000 2.149 153 D HA -0.073 4.562 4.640 -0.007 0.000 0.206 153 D C 2.001 178.206 176.300 -0.158 0.000 0.967 153 D CA 1.776 55.788 54.000 0.020 0.000 0.848 153 D CB -0.184 40.662 40.800 0.077 0.000 0.998 153 D HN 0.270 nan 8.370 nan 0.000 0.474 154 T N -1.774 112.677 114.554 -0.172 0.000 2.985 154 T HA 0.041 4.387 4.350 -0.007 0.000 0.266 154 T C 1.649 176.292 174.700 -0.095 0.000 1.076 154 T CA 0.632 62.607 62.100 -0.208 0.000 1.135 154 T CB 0.160 68.966 68.868 -0.105 0.000 0.890 154 T HN -0.142 nan 8.240 nan 0.000 0.480 155 K N -0.039 120.325 120.400 -0.061 0.000 2.399 155 K HA 0.460 4.776 4.320 -0.007 0.000 0.196 155 K C 1.807 178.396 176.600 -0.018 0.000 1.117 155 K CA 0.190 56.460 56.287 -0.028 0.000 0.965 155 K CB 0.273 32.758 32.500 -0.024 0.000 0.983 155 K HN 0.367 nan 8.250 nan 0.000 0.531 156 L N 0.032 121.246 121.223 -0.016 0.000 2.630 156 L HA 0.121 4.457 4.340 -0.007 0.000 0.180 156 L C 2.085 178.960 176.870 0.008 0.000 1.221 156 L CA 0.290 55.132 54.840 0.003 0.000 0.853 156 L CB -0.321 41.748 42.059 0.017 0.000 1.172 156 L HN -0.132 nan 8.230 nan 0.000 0.508 157 K N 0.696 121.113 120.400 0.030 0.000 1.991 157 K HA -0.126 4.189 4.320 -0.007 0.000 0.212 157 K C 2.000 178.595 176.600 -0.008 0.000 1.049 157 K CA 1.641 57.961 56.287 0.056 0.000 0.932 157 K CB -0.256 32.340 32.500 0.160 0.000 0.717 157 K HN 0.144 nan 8.250 nan 0.000 0.441 158 I N 0.785 121.297 120.570 -0.098 0.000 2.179 158 I HA -0.200 3.966 4.170 -0.007 0.000 0.242 158 I C -1.025 174.981 176.117 -0.184 0.000 1.088 158 I CA 1.084 62.237 61.300 -0.245 0.000 1.357 158 I CB -0.916 36.803 38.000 -0.469 0.000 1.051 158 I HN 0.102 nan 8.210 nan 0.000 0.409 159 P HA -0.165 nan 4.420 nan 0.000 0.216 159 P C 1.958 179.268 177.300 0.018 0.000 1.150 159 P CA 1.455 64.587 63.100 0.053 0.000 0.837 159 P CB 0.008 31.731 31.700 0.038 0.000 0.786 160 L N -1.514 119.696 121.223 -0.021 0.000 2.141 160 L HA -0.130 4.205 4.340 -0.007 0.000 0.209 160 L C 2.328 179.141 176.870 -0.095 0.000 1.094 160 L CA 1.230 56.050 54.840 -0.033 0.000 0.763 160 L CB -0.583 41.470 42.059 -0.011 0.000 0.908 160 L HN -0.049 nan 8.230 nan 0.000 0.437 161 I N -1.440 119.055 120.570 -0.125 0.000 2.202 161 I HA -0.287 3.879 4.170 -0.007 0.000 0.242 161 I C 2.589 178.597 176.117 -0.182 0.000 1.091 161 I CA 0.823 62.007 61.300 -0.192 0.000 1.368 161 I CB -0.548 37.349 38.000 -0.171 0.000 1.058 161 I HN 0.264 nan 8.210 nan 0.000 0.410 162 H N 1.366 120.385 119.070 -0.086 0.000 2.289 162 H HA -0.168 4.384 4.556 -0.007 0.000 0.296 162 H C 2.500 177.774 175.328 -0.091 0.000 1.091 162 H CA 1.693 57.696 56.048 -0.075 0.000 1.274 162 H CB -0.404 29.329 29.762 -0.048 0.000 1.364 162 H HN 0.280 nan 8.280 nan 0.000 0.490 163 R N 0.175 120.701 120.500 0.044 0.000 2.105 163 R HA -0.072 4.264 4.340 -0.007 0.000 0.239 163 R C 2.570 178.813 176.300 -0.094 0.000 1.135 163 R CA 1.108 57.199 56.100 -0.015 0.000 0.967 163 R CB -0.213 30.082 30.300 -0.009 0.000 0.861 163 R HN 0.267 nan 8.270 nan 0.000 0.442 164 A N 1.214 123.887 122.820 -0.245 0.000 1.873 164 A HA -0.092 4.224 4.320 -0.007 0.000 0.215 164 A C 2.146 179.512 177.584 -0.362 0.000 1.186 164 A CA 1.037 52.731 52.037 -0.572 0.000 0.616 164 A CB -0.510 17.712 19.000 -1.298 0.000 0.823 164 A HN 0.164 nan 8.150 nan 0.000 0.442 165 L N -0.708 120.383 121.223 -0.221 0.000 2.131 165 L HA -0.224 4.112 4.340 -0.007 0.000 0.210 165 L C 2.786 179.642 176.870 -0.023 0.000 1.092 165 L CA 1.744 56.535 54.840 -0.082 0.000 0.759 165 L CB -0.638 41.399 42.059 -0.037 0.000 0.903 165 L HN 0.533 nan 8.230 nan 0.000 0.435 166 Q N 0.946 120.733 119.800 -0.022 0.000 2.119 166 Q HA -0.136 4.199 4.340 -0.007 0.000 0.201 166 Q C 2.093 178.107 176.000 0.022 0.000 0.972 166 Q CA 1.616 57.421 55.803 0.004 0.000 0.847 166 Q CB -0.181 28.560 28.738 0.004 0.000 0.903 166 Q HN 0.486 nan 8.270 nan 0.000 0.433 167 L N 0.047 121.288 121.223 0.030 0.000 2.209 167 L HA 0.234 4.569 4.340 -0.007 0.000 0.207 167 L C 0.784 177.722 176.870 0.113 0.000 1.094 167 L CA 0.165 55.053 54.840 0.080 0.000 0.790 167 L CB -0.424 41.706 42.059 0.118 0.000 0.932 167 L HN 0.141 nan 8.230 nan 0.000 0.447 168 A N 0.656 123.552 122.820 0.127 0.000 2.492 168 A HA 0.096 4.412 4.320 -0.007 0.000 0.254 168 A C 1.109 178.745 177.584 0.086 0.000 1.091 168 A CA -0.409 51.716 52.037 0.145 0.000 0.768 168 A CB 0.331 19.443 19.000 0.186 0.000 1.028 168 A HN 0.358 nan 8.150 nan 0.000 0.498 169 Q N 2.842 122.688 119.800 0.077 0.000 2.269 169 Q HA -0.025 4.311 4.340 -0.007 0.000 0.201 169 Q C 0.227 176.254 176.000 0.046 0.000 0.946 169 Q CA 0.670 56.505 55.803 0.054 0.000 0.877 169 Q CB -0.149 28.618 28.738 0.048 0.000 0.963 169 Q HN 0.772 nan 8.270 nan 0.000 0.472 170 R N 2.363 122.895 120.500 0.053 0.000 2.594 170 R HA 0.242 4.578 4.340 -0.007 0.000 0.272 170 R C -2.235 174.090 176.300 0.041 0.000 1.074 170 R CA -1.616 54.508 56.100 0.041 0.000 1.105 170 R CB -0.305 30.021 30.300 0.044 0.000 1.008 170 R HN 0.030 nan 8.270 nan 0.000 0.472 171 P HA -0.006 nan 4.420 nan 0.000 0.267 171 P C -0.845 176.460 177.300 0.008 0.000 1.205 171 P CA 0.016 63.121 63.100 0.009 0.000 0.765 171 P CB 0.590 32.285 31.700 -0.008 0.000 0.828 172 V N 3.468 123.392 119.914 0.016 0.000 2.439 172 V HA 0.240 4.356 4.120 -0.007 0.000 0.282 172 V C 0.493 176.580 176.094 -0.012 0.000 1.039 172 V CA -0.194 62.121 62.300 0.026 0.000 0.913 172 V CB 1.487 33.343 31.823 0.055 0.000 0.983 172 V HN 0.456 nan 8.190 nan 0.000 0.460 173 S N 5.699 121.375 115.700 -0.039 0.000 2.457 173 S HA 0.616 5.082 4.470 -0.007 0.000 0.289 173 S C -0.323 174.337 174.600 0.100 0.000 1.163 173 S CA -0.482 57.709 58.200 -0.015 0.000 1.078 173 S CB 0.577 63.602 63.200 -0.292 0.000 0.987 173 S HN 0.488 nan 8.310 nan 0.000 0.482 174 L N 3.769 125.051 121.223 0.099 0.000 2.307 174 L HA 0.578 4.914 4.340 -0.007 0.000 0.282 174 L C -0.606 176.507 176.870 0.404 0.000 1.051 174 L CA -0.852 54.025 54.840 0.061 0.000 0.804 174 L CB 0.847 42.591 42.059 -0.525 0.000 1.197 174 L HN 0.405 nan 8.230 nan 0.000 0.431 175 L N 3.402 124.916 121.223 0.485 0.000 2.349 175 L HA 0.770 5.106 4.340 -0.007 0.000 0.278 175 L C -0.314 176.811 176.870 0.425 0.000 0.996 175 L CA -0.151 54.958 54.840 0.449 0.000 0.825 175 L CB 1.492 43.775 42.059 0.374 0.000 1.243 175 L HN 0.667 nan 8.230 nan 0.000 0.412 176 A N 3.341 126.306 122.820 0.241 0.000 2.312 176 A HA 0.903 5.219 4.320 -0.007 0.000 0.326 176 A C -0.647 176.907 177.584 -0.051 0.000 1.172 176 A CA -0.414 51.613 52.037 -0.017 0.000 0.821 176 A CB 0.905 19.603 19.000 -0.504 0.000 1.166 176 A HN 0.722 nan 8.150 nan 0.000 0.493 177 S N 2.953 118.651 115.700 -0.002 0.000 2.575 177 S HA 0.679 5.145 4.470 -0.007 0.000 0.278 177 S C -3.077 171.590 174.600 0.112 0.000 1.139 177 S CA -0.926 57.296 58.200 0.037 0.000 0.954 177 S CB 2.153 65.399 63.200 0.078 0.000 1.054 177 S HN 0.650 nan 8.310 nan 0.000 0.483 178 P HA 0.286 nan 4.420 nan 0.000 0.286 178 P C 0.018 177.484 177.300 0.277 0.000 1.261 178 P CA -0.664 62.526 63.100 0.150 0.000 0.821 178 P CB 1.189 32.925 31.700 0.060 0.000 1.013 179 W N 0.640 121.946 121.300 0.011 0.000 2.678 179 W HA 0.046 4.702 4.660 -0.007 0.000 0.282 179 W C 0.763 177.266 176.519 -0.027 0.000 1.137 179 W CA 0.641 58.014 57.345 0.046 0.000 1.515 179 W CB 0.279 29.800 29.460 0.103 0.000 1.101 179 W HN 0.239 nan 8.180 nan 0.000 0.564 180 T N 0.236 114.863 114.554 0.121 0.000 2.907 180 T HA 0.333 4.679 4.350 -0.007 0.000 0.292 180 T C -0.039 174.412 174.700 -0.416 0.000 1.043 180 T CA -0.422 61.586 62.100 -0.153 0.000 1.003 180 T CB 1.543 70.337 68.868 -0.122 0.000 1.084 180 T HN -0.045 nan 8.240 nan 0.000 0.483 181 S N 3.782 118.957 115.700 -0.874 0.000 2.645 181 S HA 0.615 5.081 4.470 -0.007 0.000 0.266 181 S C -2.694 171.480 174.600 -0.710 0.000 1.258 181 S CA -1.188 56.233 58.200 -1.298 0.000 0.990 181 S CB 0.200 62.192 63.200 -2.013 0.000 0.967 181 S HN 0.536 nan 8.310 nan 0.000 0.556 182 P HA 0.006 nan 4.420 nan 0.000 0.264 182 P C 1.111 178.018 177.300 -0.656 0.000 1.173 182 P CA 0.392 63.152 63.100 -0.567 0.000 0.761 182 P CB 0.210 31.362 31.700 -0.913 0.000 0.794 183 T N -0.824 113.528 114.554 -0.338 0.000 2.995 183 T HA -0.117 4.228 4.350 -0.007 0.000 0.269 183 T C 1.237 175.849 174.700 -0.146 0.000 1.091 183 T CA 0.526 62.497 62.100 -0.214 0.000 1.128 183 T CB -0.642 68.190 68.868 -0.060 0.000 0.891 183 T HN 0.568 nan 8.240 nan 0.000 0.492 184 W N 1.002 122.260 121.300 -0.071 0.000 3.077 184 W HA 0.351 5.007 4.660 -0.007 0.000 0.245 184 W C 0.741 177.283 176.519 0.037 0.000 1.316 184 W CA -0.478 56.853 57.345 -0.024 0.000 1.537 184 W CB -0.843 28.593 29.460 -0.040 0.000 1.131 184 W HN 0.260 nan 8.180 nan 0.000 0.695 185 L N 0.794 121.766 121.223 -0.418 0.000 2.607 185 L HA 0.197 4.533 4.340 -0.007 0.000 0.228 185 L C 0.672 177.339 176.870 -0.339 0.000 1.123 185 L CA 0.609 55.279 54.840 -0.285 0.000 0.890 185 L CB -0.195 41.524 42.059 -0.567 0.000 1.103 185 L HN -0.270 nan 8.230 nan 0.000 0.468 186 K N -0.512 119.693 120.400 -0.325 0.000 2.207 186 K HA 0.242 4.557 4.320 -0.007 0.000 0.255 186 K C 1.132 177.585 176.600 -0.246 0.000 0.941 186 K CA -0.084 56.001 56.287 -0.337 0.000 0.825 186 K CB 1.919 34.223 32.500 -0.327 0.000 1.119 186 K HN -0.079 nan 8.250 nan 0.000 0.430 187 T N -1.507 112.899 114.554 -0.245 0.000 2.803 187 T HA -0.176 4.169 4.350 -0.007 0.000 0.269 187 T C 1.201 175.822 174.700 -0.131 0.000 1.052 187 T CA 1.513 63.502 62.100 -0.187 0.000 1.136 187 T CB -0.236 68.531 68.868 -0.169 0.000 0.864 187 T HN 0.655 nan 8.240 nan 0.000 0.467 188 N N 1.367 119.989 118.700 -0.130 0.000 2.280 188 N HA 0.173 4.909 4.740 -0.007 0.000 0.192 188 N C 1.509 176.976 175.510 -0.071 0.000 1.109 188 N CA 0.592 53.588 53.050 -0.090 0.000 0.855 188 N CB -0.491 37.944 38.487 -0.087 0.000 0.974 188 N HN 0.637 nan 8.380 nan 0.000 0.482 189 G N -0.273 108.479 108.800 -0.081 0.000 2.225 189 G HA2 -0.075 3.881 3.960 -0.007 0.000 0.267 189 G HA3 -0.075 3.881 3.960 -0.007 0.000 0.267 189 G C 0.056 174.929 174.900 -0.045 0.000 1.024 189 G CA 0.563 45.636 45.100 -0.045 0.000 0.784 189 G HN 0.904 nan 8.290 nan 0.000 0.507 190 A N -1.821 120.956 122.820 -0.073 0.000 2.566 190 A HA 0.891 5.207 4.320 -0.007 0.000 0.292 190 A C 1.192 178.732 177.584 -0.074 0.000 1.112 190 A CA 0.323 52.329 52.037 -0.052 0.000 0.707 190 A CB 1.026 20.012 19.000 -0.024 0.000 1.302 190 A HN 1.479 nan 8.150 nan 0.000 0.409 191 V N -1.051 118.836 119.914 -0.046 0.000 2.719 191 V HA 0.079 4.195 4.120 -0.007 0.000 0.252 191 V C 0.672 176.784 176.094 0.030 0.000 1.065 191 V CA 1.770 64.042 62.300 -0.045 0.000 1.086 191 V CB -1.461 30.327 31.823 -0.058 0.000 0.700 191 V HN 0.945 nan 8.190 nan 0.000 0.467 192 N N 0.361 119.104 118.700 0.071 0.000 3.184 192 N HA 0.671 5.407 4.740 -0.007 0.000 0.353 192 N C 0.458 175.992 175.510 0.042 0.000 1.441 192 N CA 0.197 53.313 53.050 0.110 0.000 0.723 192 N CB 0.614 39.210 38.487 0.183 0.000 1.547 192 N HN 0.915 nan 8.380 nan 0.000 0.624 193 G N -0.619 108.212 108.800 0.052 0.000 2.782 193 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.228 193 G HA3 -0.181 3.775 3.960 -0.007 0.000 0.228 193 G C -0.989 173.900 174.900 -0.018 0.000 1.372 193 G CA -0.133 44.974 45.100 0.013 0.000 0.862 193 G HN 0.856 nan 8.290 nan 0.000 0.547 194 K N 0.519 120.892 120.400 -0.044 0.000 2.258 194 K HA 0.587 4.903 4.320 -0.007 0.000 0.284 194 K C 0.349 176.884 176.600 -0.108 0.000 1.051 194 K CA 0.289 56.528 56.287 -0.079 0.000 0.923 194 K CB 0.377 32.838 32.500 -0.065 0.000 1.046 194 K HN 1.924 nan 8.250 nan 0.000 0.474 195 G N 1.753 110.462 108.800 -0.152 0.000 2.443 195 G HA2 0.227 4.183 3.960 -0.007 0.000 0.303 195 G HA3 0.227 4.183 3.960 -0.007 0.000 0.303 195 G C -1.344 173.389 174.900 -0.278 0.000 1.613 195 G CA -0.593 44.394 45.100 -0.189 0.000 0.879 195 G HN 0.659 nan 8.290 nan 0.000 0.632 196 S N 0.307 115.824 115.700 -0.304 0.000 2.806 196 S HA 0.827 5.292 4.470 -0.007 0.000 0.315 196 S C 0.023 174.342 174.600 -0.469 0.000 1.127 196 S CA -1.006 56.924 58.200 -0.451 0.000 0.918 196 S CB 1.113 64.109 63.200 -0.340 0.000 1.240 196 S HN 0.757 nan 8.310 nan 0.000 0.552 197 L N 1.423 122.292 121.223 -0.591 0.000 2.456 197 L HA 0.276 4.612 4.340 -0.007 0.000 0.272 197 L C 0.683 177.390 176.870 -0.271 0.000 1.189 197 L CA -0.247 54.282 54.840 -0.519 0.000 0.846 197 L CB 0.195 41.795 42.059 -0.765 0.000 1.111 197 L HN 0.660 nan 8.230 nan 0.000 0.475 198 K N 1.514 121.694 120.400 -0.367 0.000 2.230 198 K HA 0.350 4.666 4.320 -0.007 0.000 0.253 198 K C 0.831 177.344 176.600 -0.145 0.000 1.008 198 K CA 0.591 56.606 56.287 -0.454 0.000 0.910 198 K CB 0.361 32.181 32.500 -1.134 0.000 0.994 198 K HN 0.806 nan 8.250 nan 0.000 0.495 199 G N 0.467 109.215 108.800 -0.087 0.000 2.566 199 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.280 199 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.280 199 G C -0.911 174.047 174.900 0.098 0.000 1.225 199 G CA -0.251 44.919 45.100 0.117 0.000 0.966 199 G HN 0.457 nan 8.290 nan 0.000 0.560 200 Q N 0.256 120.075 119.800 0.032 0.000 2.389 200 Q HA 0.544 4.880 4.340 -0.007 0.000 0.277 200 Q C -2.602 173.057 176.000 -0.568 0.000 1.082 200 Q CA -1.625 54.047 55.803 -0.218 0.000 0.810 200 Q CB 1.913 30.580 28.738 -0.118 0.000 1.374 200 Q HN 0.353 nan 8.270 nan 0.000 0.422 201 P HA 0.076 nan 4.420 nan 0.000 0.265 201 P C 0.675 177.862 177.300 -0.188 0.000 1.187 201 P CA 1.438 64.197 63.100 -0.568 0.000 0.766 201 P CB 0.465 32.083 31.700 -0.137 0.000 0.820 202 G N 1.736 110.527 108.800 -0.016 0.000 2.308 202 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.221 202 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.221 202 G C 0.186 175.135 174.900 0.080 0.000 1.032 202 G CA 0.313 45.436 45.100 0.037 0.000 0.623 202 G HN 0.706 nan 8.290 nan 0.000 0.506 203 D N 0.371 120.832 120.400 0.102 0.000 2.447 203 D HA 0.460 5.096 4.640 -0.007 0.000 0.265 203 D C 1.848 178.256 176.300 0.180 0.000 1.250 203 D CA -0.308 53.772 54.000 0.132 0.000 1.046 203 D CB 0.197 41.088 40.800 0.152 0.000 1.095 203 D HN 0.269 nan 8.370 nan 0.000 0.555 204 I N -0.723 119.867 120.570 0.032 0.000 2.264 204 I HA -0.313 3.853 4.170 -0.007 0.000 0.248 204 I C 1.638 177.797 176.117 0.071 0.000 1.111 204 I CA 1.221 62.469 61.300 -0.087 0.000 1.382 204 I CB -0.084 37.651 38.000 -0.441 0.000 1.060 204 I HN 0.344 nan 8.210 nan 0.000 0.418 205 Y N 0.017 120.483 120.300 0.276 0.000 2.145 205 Y HA -0.300 4.245 4.550 -0.007 0.000 0.286 205 Y C 2.578 178.633 175.900 0.257 0.000 1.145 205 Y CA 2.022 60.309 58.100 0.313 0.000 1.148 205 Y CB -0.737 37.849 38.460 0.210 0.000 0.981 205 Y HN 0.256 nan 8.280 nan 0.000 0.507 206 H N -0.832 118.483 119.070 0.408 0.000 2.326 206 H HA -0.142 4.410 4.556 -0.007 0.000 0.301 206 H C 2.173 177.778 175.328 0.462 0.000 1.081 206 H CA 1.574 57.887 56.048 0.442 0.000 1.334 206 H CB -0.127 29.883 29.762 0.412 0.000 1.385 206 H HN 0.182 nan 8.280 nan 0.000 0.504 207 Q N -0.035 120.028 119.800 0.438 0.000 2.096 207 Q HA -0.112 4.224 4.340 -0.007 0.000 0.204 207 Q C 2.328 178.528 176.000 0.334 0.000 0.982 207 Q CA 1.769 57.758 55.803 0.310 0.000 0.850 207 Q CB -0.651 28.210 28.738 0.205 0.000 0.901 207 Q HN 0.490 nan 8.270 nan 0.000 0.422 208 T N 0.601 115.392 114.554 0.395 0.000 2.708 208 T HA -0.170 4.176 4.350 -0.007 0.000 0.266 208 T C 1.265 176.271 174.700 0.509 0.000 1.037 208 T CA 1.106 63.481 62.100 0.458 0.000 1.146 208 T CB -0.427 68.790 68.868 0.581 0.000 0.865 208 T HN 0.517 nan 8.240 nan 0.000 0.435 209 W N 1.687 123.154 121.300 0.278 0.000 2.358 209 W HA -0.129 4.527 4.660 -0.007 0.000 0.303 209 W C 2.535 179.355 176.519 0.502 0.000 1.208 209 W CA 0.899 58.400 57.345 0.260 0.000 1.274 209 W CB -0.236 29.252 29.460 0.047 0.000 1.138 209 W HN 0.298 nan 8.180 nan 0.000 0.515 210 A N 1.035 124.093 122.820 0.397 0.000 1.902 210 A HA -0.207 4.108 4.320 -0.007 0.000 0.217 210 A C 1.966 179.646 177.584 0.160 0.000 1.181 210 A CA 1.662 53.791 52.037 0.152 0.000 0.623 210 A CB -0.924 18.104 19.000 0.047 0.000 0.818 210 A HN 0.350 nan 8.150 nan 0.000 0.443 211 R N -2.306 118.323 120.500 0.214 0.000 2.120 211 R HA -0.140 4.196 4.340 -0.007 0.000 0.234 211 R C 2.054 178.451 176.300 0.162 0.000 1.123 211 R CA 1.514 57.713 56.100 0.165 0.000 0.975 211 R CB -0.434 29.973 30.300 0.177 0.000 0.866 211 R HN 0.767 nan 8.270 nan 0.000 0.446 212 Y N 0.286 120.655 120.300 0.114 0.000 2.181 212 Y HA -0.258 4.287 4.550 -0.007 0.000 0.288 212 Y C 1.691 177.579 175.900 -0.020 0.000 1.146 212 Y CA 1.430 59.592 58.100 0.102 0.000 1.164 212 Y CB -0.178 38.417 38.460 0.225 0.000 0.982 212 Y HN -0.106 nan 8.280 nan 0.000 0.515 213 F N -0.553 119.397 119.950 0.001 0.000 2.091 213 F HA -0.310 4.213 4.527 -0.007 0.000 0.299 213 F C 2.349 178.104 175.800 -0.075 0.000 1.103 213 F CA 1.862 59.818 58.000 -0.074 0.000 1.228 213 F CB -1.076 37.806 39.000 -0.198 0.000 0.984 213 F HN -0.097 nan 8.300 nan 0.000 0.477 214 V N -0.336 119.633 119.914 0.092 0.000 2.358 214 V HA -0.242 3.874 4.120 -0.007 0.000 0.246 214 V C 2.428 178.432 176.094 -0.149 0.000 1.047 214 V CA 1.519 63.812 62.300 -0.012 0.000 1.035 214 V CB -0.526 31.316 31.823 0.033 0.000 0.658 214 V HN 0.202 nan 8.190 nan 0.000 0.452 215 K N -0.316 119.891 120.400 -0.321 0.000 2.057 215 K HA -0.149 4.167 4.320 -0.007 0.000 0.207 215 K C 2.056 178.284 176.600 -0.619 0.000 1.049 215 K CA 1.564 57.425 56.287 -0.711 0.000 0.931 215 K CB -0.699 30.885 32.500 -1.525 0.000 0.714 215 K HN 0.514 nan 8.250 nan 0.000 0.440 216 F N 2.092 121.768 119.950 -0.458 0.000 2.069 216 F HA -0.200 4.323 4.527 -0.007 0.000 0.298 216 F C 2.009 177.721 175.800 -0.147 0.000 1.113 216 F CA 1.361 59.286 58.000 -0.124 0.000 1.214 216 F CB -0.485 38.456 39.000 -0.099 0.000 0.978 216 F HN -0.121 nan 8.300 nan 0.000 0.474 217 L N 0.143 121.122 121.223 -0.406 0.000 2.012 217 L HA -0.266 4.070 4.340 -0.007 0.000 0.210 217 L C 2.249 178.863 176.870 -0.428 0.000 1.073 217 L CA 1.662 56.158 54.840 -0.573 0.000 0.748 217 L CB -0.973 40.641 42.059 -0.741 0.000 0.891 217 L HN 0.129 nan 8.230 nan 0.000 0.431 218 D N 0.060 120.310 120.400 -0.251 0.000 2.123 218 D HA -0.164 4.472 4.640 -0.007 0.000 0.196 218 D C 2.188 178.481 176.300 -0.013 0.000 0.992 218 D CA 1.603 55.604 54.000 0.001 0.000 0.833 218 D CB -0.044 40.744 40.800 -0.021 0.000 0.954 218 D HN 0.354 nan 8.370 nan 0.000 0.455 219 A N -0.410 122.374 122.820 -0.059 0.000 1.930 219 A HA -0.121 4.195 4.320 -0.007 0.000 0.215 219 A C 1.967 179.584 177.584 0.055 0.000 1.176 219 A CA 0.672 52.722 52.037 0.022 0.000 0.632 219 A CB -0.776 18.268 19.000 0.073 0.000 0.819 219 A HN 0.165 nan 8.150 nan 0.000 0.445 220 Y N 0.219 120.389 120.300 -0.216 0.000 2.181 220 Y HA -0.128 4.418 4.550 -0.007 0.000 0.288 220 Y C 2.903 178.817 175.900 0.025 0.000 1.146 220 Y CA 0.775 58.806 58.100 -0.115 0.000 1.164 220 Y CB -0.621 37.739 38.460 -0.168 0.000 0.982 220 Y HN 0.331 nan 8.280 nan 0.000 0.515 221 A N 0.026 122.934 122.820 0.146 0.000 1.948 221 A HA -0.266 4.050 4.320 -0.007 0.000 0.220 221 A C 2.066 179.699 177.584 0.082 0.000 1.177 221 A CA 2.027 54.148 52.037 0.139 0.000 0.636 221 A CB -0.690 18.436 19.000 0.210 0.000 0.815 221 A HN 0.548 nan 8.150 nan 0.000 0.449 222 E N -1.161 119.067 120.200 0.047 0.000 2.204 222 E HA -0.149 4.197 4.350 -0.007 0.000 0.195 222 E C 0.863 177.386 176.600 -0.127 0.000 0.990 222 E CA 0.901 57.273 56.400 -0.045 0.000 0.821 222 E CB -0.132 29.522 29.700 -0.076 0.000 0.750 222 E HN 0.733 nan 8.360 nan 0.000 0.477 223 H N 0.130 119.175 119.070 -0.042 0.000 2.507 223 H HA 0.181 4.733 4.556 -0.007 0.000 0.294 223 H C -0.246 175.140 175.328 0.098 0.000 1.064 223 H CA 0.063 56.105 56.048 -0.011 0.000 1.138 223 H CB 0.241 29.926 29.762 -0.128 0.000 1.515 223 H HN 0.032 nan 8.280 nan 0.000 0.547 224 K N 0.815 121.297 120.400 0.137 0.000 3.077 224 K HA -0.180 4.136 4.320 -0.007 0.000 0.264 224 K C -0.728 175.978 176.600 0.178 0.000 1.008 224 K CA 0.318 56.688 56.287 0.139 0.000 0.740 224 K CB -1.420 31.132 32.500 0.087 0.000 1.273 224 K HN 0.305 nan 8.250 nan 0.000 0.477 225 L N 1.124 122.423 121.223 0.126 0.000 2.362 225 L HA 0.339 4.675 4.340 -0.007 0.000 0.275 225 L C 0.018 176.924 176.870 0.061 0.000 0.998 225 L CA -0.988 53.879 54.840 0.046 0.000 0.820 225 L CB 1.772 43.833 42.059 0.002 0.000 1.270 225 L HN 0.001 nan 8.230 nan 0.000 0.415 226 Q N 2.459 122.245 119.800 -0.023 0.000 2.342 226 Q HA 0.549 4.885 4.340 -0.007 0.000 0.267 226 Q C -1.102 174.847 176.000 -0.085 0.000 1.038 226 Q CA -0.563 55.271 55.803 0.053 0.000 0.832 226 Q CB 2.690 31.472 28.738 0.074 0.000 1.323 226 Q HN 0.294 nan 8.270 nan 0.000 0.448 227 F N 0.312 120.297 119.950 0.059 0.000 2.397 227 F HA 0.204 4.727 4.527 -0.007 0.000 0.331 227 F C 1.065 176.936 175.800 0.119 0.000 1.090 227 F CA -0.683 57.367 58.000 0.083 0.000 1.065 227 F CB 0.839 39.865 39.000 0.043 0.000 1.184 227 F HN 0.724 nan 8.300 nan 0.000 0.499 228 W N 2.981 124.348 121.300 0.112 0.000 2.481 228 W HA 0.485 5.141 4.660 -0.007 0.000 0.293 228 W C -0.274 176.274 176.519 0.048 0.000 1.201 228 W CA 0.933 58.303 57.345 0.040 0.000 1.328 228 W CB -0.057 29.396 29.460 -0.013 0.000 1.112 228 W HN 0.446 nan 8.180 nan 0.000 0.546 229 A N 0.346 122.930 122.820 -0.393 0.000 2.610 229 A HA 0.590 4.906 4.320 -0.007 0.000 0.291 229 A C -1.278 176.167 177.584 -0.232 0.000 1.086 229 A CA -0.228 51.418 52.037 -0.653 0.000 0.677 229 A CB 0.853 18.931 19.000 -1.538 0.000 1.278 229 A HN 0.568 nan 8.150 nan 0.000 0.414 230 V N -1.060 118.722 119.914 -0.220 0.000 2.864 230 V HA 0.935 5.051 4.120 -0.007 0.000 0.314 230 V C 0.104 176.140 176.094 -0.097 0.000 1.073 230 V CA 0.084 62.327 62.300 -0.095 0.000 0.956 230 V CB 1.326 33.164 31.823 0.024 0.000 1.023 230 V HN 1.643 nan 8.190 nan 0.000 0.435 231 T N 0.571 115.110 114.554 -0.025 0.000 2.918 231 T HA 0.679 5.025 4.350 -0.007 0.000 0.283 231 T C 1.115 175.843 174.700 0.047 0.000 1.001 231 T CA -0.010 62.072 62.100 -0.030 0.000 1.041 231 T CB 1.585 70.426 68.868 -0.046 0.000 1.028 231 T HN 1.615 nan 8.240 nan 0.000 0.511 232 A N 0.643 123.439 122.820 -0.039 0.000 2.168 232 A HA 0.333 4.649 4.320 -0.007 0.000 0.215 232 A C 0.748 178.380 177.584 0.080 0.000 1.152 232 A CA 0.941 52.958 52.037 -0.033 0.000 0.716 232 A CB -0.827 18.087 19.000 -0.144 0.000 0.794 232 A HN 1.018 nan 8.150 nan 0.000 0.465 233 E N -1.650 118.564 120.200 0.023 0.000 3.930 233 E HA 0.035 4.381 4.350 -0.007 0.000 0.349 233 E C -1.261 175.219 176.600 -0.199 0.000 1.115 233 E CA -0.216 56.180 56.400 -0.007 0.000 0.875 233 E CB -0.637 29.050 29.700 -0.020 0.000 1.159 233 E HN 0.237 nan 8.360 nan 0.000 0.540 234 N N 3.258 121.746 118.700 -0.353 0.000 2.468 234 N HA 0.114 4.850 4.740 -0.007 0.000 0.265 234 N C -0.651 174.535 175.510 -0.539 0.000 1.199 234 N CA 0.848 53.516 53.050 -0.637 0.000 0.928 234 N CB 0.406 38.005 38.487 -1.480 0.000 1.059 234 N HN 0.550 nan 8.380 nan 0.000 0.467 235 E N 1.591 121.461 120.200 -0.551 0.000 2.160 235 E HA -0.198 4.147 4.350 -0.007 0.000 0.180 235 E C -1.652 174.732 176.600 -0.360 0.000 1.452 235 E CA 0.135 56.247 56.400 -0.479 0.000 0.683 235 E CB -0.646 28.830 29.700 -0.373 0.000 1.072 235 E HN 0.695 nan 8.360 nan 0.000 0.332 236 P HA -0.253 nan 4.420 nan 0.000 0.219 236 P C 1.500 178.767 177.300 -0.057 0.000 1.146 236 P CA 1.871 64.954 63.100 -0.029 0.000 0.808 236 P CB 0.049 31.844 31.700 0.158 0.000 0.779 237 S N -0.150 115.450 115.700 -0.167 0.000 2.447 237 S HA -0.030 4.436 4.470 -0.007 0.000 0.233 237 S C 2.198 176.651 174.600 -0.246 0.000 1.006 237 S CA 0.909 59.043 58.200 -0.110 0.000 0.957 237 S CB -1.199 61.921 63.200 -0.134 0.000 0.773 237 S HN 0.144 nan 8.310 nan 0.000 0.507 238 A N 1.938 124.501 122.820 -0.429 0.000 1.902 238 A HA 0.201 4.517 4.320 -0.007 0.000 0.217 238 A C 2.332 179.492 177.584 -0.707 0.000 1.181 238 A CA 1.390 52.931 52.037 -0.827 0.000 0.623 238 A CB -1.685 16.540 19.000 -1.291 0.000 0.818 238 A HN 0.697 nan 8.150 nan 0.000 0.443 239 G N -0.813 107.725 108.800 -0.436 0.000 2.708 239 G HA2 0.082 4.038 3.960 -0.007 0.000 0.210 239 G HA3 0.082 4.038 3.960 -0.007 0.000 0.210 239 G C 1.125 175.899 174.900 -0.209 0.000 1.141 239 G CA 0.574 45.498 45.100 -0.292 0.000 0.788 239 G HN 0.458 nan 8.290 nan 0.000 0.531 240 L N -0.296 120.817 121.223 -0.183 0.000 2.607 240 L HA 0.363 4.699 4.340 -0.007 0.000 0.228 240 L C 0.323 177.135 176.870 -0.096 0.000 1.123 240 L CA -0.011 54.763 54.840 -0.110 0.000 0.890 240 L CB 0.133 42.158 42.059 -0.057 0.000 1.103 240 L HN 0.083 nan 8.230 nan 0.000 0.468 241 L N 0.527 121.680 121.223 -0.116 0.000 2.280 241 L HA 0.298 4.634 4.340 -0.007 0.000 0.287 241 L C 0.552 177.409 176.870 -0.022 0.000 1.023 241 L CA -0.488 54.316 54.840 -0.061 0.000 0.819 241 L CB 1.625 43.656 42.059 -0.048 0.000 1.212 241 L HN 0.082 nan 8.230 nan 0.000 0.420 242 S N 1.261 116.946 115.700 -0.025 0.000 2.560 242 S HA 0.343 4.809 4.470 -0.007 0.000 0.284 242 S C 1.232 175.824 174.600 -0.012 0.000 1.327 242 S CA 0.080 58.267 58.200 -0.021 0.000 1.055 242 S CB 1.198 64.381 63.200 -0.029 0.000 0.868 242 S HN 1.056 nan 8.310 nan 0.000 0.506 243 G N 0.505 109.295 108.800 -0.017 0.000 2.155 243 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.257 243 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.257 243 G C -0.114 174.745 174.900 -0.069 0.000 0.983 243 G CA 0.372 45.449 45.100 -0.040 0.000 0.676 243 G HN 1.069 nan 8.290 nan 0.000 0.528 244 Y N 1.545 121.751 120.300 -0.156 0.000 2.804 244 Y HA 0.273 4.819 4.550 -0.007 0.000 0.338 244 Y C -0.487 175.261 175.900 -0.253 0.000 1.252 244 Y CA -0.433 57.522 58.100 -0.241 0.000 1.576 244 Y CB 0.975 39.278 38.460 -0.262 0.000 1.223 244 Y HN 0.104 nan 8.280 nan 0.000 0.536 245 P HA -0.039 nan 4.420 nan 0.000 0.221 245 P C -0.710 176.431 177.300 -0.265 0.000 1.155 245 P CA 1.089 63.908 63.100 -0.467 0.000 0.812 245 P CB 0.129 31.554 31.700 -0.458 0.000 0.801 246 F N -2.633 117.168 119.950 -0.248 0.000 2.671 246 F HA 0.682 5.205 4.527 -0.007 0.000 0.373 246 F C 0.047 176.066 175.800 0.366 0.000 1.122 246 F CA -2.056 56.022 58.000 0.130 0.000 1.082 246 F CB -0.529 38.516 39.000 0.076 0.000 1.399 246 F HN -0.482 nan 8.300 nan 0.000 0.509 247 Q N 0.769 121.008 119.800 0.733 0.000 2.283 247 Q HA 0.382 4.718 4.340 -0.007 0.000 0.301 247 Q C -0.402 175.886 176.000 0.481 0.000 1.063 247 Q CA 0.450 56.541 55.803 0.480 0.000 0.952 247 Q CB 0.259 29.214 28.738 0.361 0.000 1.166 247 Q HN 0.862 nan 8.270 nan 0.000 0.381 248 C N 0.408 119.827 119.300 0.199 0.000 3.292 248 C HA 0.820 5.276 4.460 -0.007 0.000 0.338 248 C C -1.775 173.149 174.990 -0.110 0.000 1.323 248 C CA -1.265 57.770 59.018 0.027 0.000 1.232 248 C CB 0.672 28.350 27.740 -0.103 0.000 1.517 248 C HN 0.804 nan 8.230 nan 0.000 0.470 249 L N 2.114 123.230 121.223 -0.179 0.000 2.611 249 L HA 0.710 5.046 4.340 -0.007 0.000 0.263 249 L C 0.276 176.964 176.870 -0.303 0.000 0.969 249 L CA 0.464 55.120 54.840 -0.306 0.000 0.894 249 L CB 1.140 42.997 42.059 -0.336 0.000 1.229 249 L HN 1.414 nan 8.230 nan 0.000 0.416 250 G N 3.370 111.942 108.800 -0.380 0.000 2.365 250 G HA2 0.416 4.372 3.960 -0.007 0.000 0.249 250 G HA3 0.416 4.372 3.960 -0.007 0.000 0.249 250 G C -1.052 173.562 174.900 -0.477 0.000 1.288 250 G CA 0.074 44.995 45.100 -0.298 0.000 0.887 250 G HN 0.398 nan 8.290 nan 0.000 0.524 251 F N 0.572 120.478 119.950 -0.073 0.000 2.557 251 F HA 0.351 4.873 4.527 -0.007 0.000 0.316 251 F C 0.970 176.841 175.800 0.119 0.000 1.141 251 F CA -0.828 57.153 58.000 -0.031 0.000 0.922 251 F CB 2.040 41.023 39.000 -0.030 0.000 1.194 251 F HN 0.636 nan 8.300 nan 0.000 0.443 252 T N 0.356 115.039 114.554 0.216 0.000 2.856 252 T HA 0.131 4.477 4.350 -0.007 0.000 0.306 252 T C -1.795 172.730 174.700 -0.292 0.000 1.062 252 T CA -1.279 60.838 62.100 0.029 0.000 1.083 252 T CB 0.923 69.790 68.868 -0.001 0.000 0.984 252 T HN 0.350 nan 8.240 nan 0.000 0.542 253 P HA -0.091 nan 4.420 nan 0.000 0.216 253 P C 1.134 178.093 177.300 -0.568 0.000 1.150 253 P CA 1.156 63.401 63.100 -1.424 0.000 0.837 253 P CB 0.075 30.767 31.700 -1.680 0.000 0.786 254 E N -1.163 118.837 120.200 -0.333 0.000 2.085 254 E HA -0.218 4.128 4.350 -0.007 0.000 0.194 254 E C 2.233 178.850 176.600 0.029 0.000 0.994 254 E CA 1.196 57.514 56.400 -0.138 0.000 0.801 254 E CB -1.030 28.611 29.700 -0.098 0.000 0.743 254 E HN 0.519 nan 8.360 nan 0.000 0.453 255 H N -0.279 118.786 119.070 -0.009 0.000 2.363 255 H HA -0.078 4.474 4.556 -0.007 0.000 0.301 255 H C 2.281 177.789 175.328 0.301 0.000 1.074 255 H CA 1.190 57.343 56.048 0.174 0.000 1.354 255 H CB 0.273 30.163 29.762 0.215 0.000 1.397 255 H HN 0.134 nan 8.280 nan 0.000 0.516 256 Q N 0.893 120.851 119.800 0.264 0.000 2.077 256 Q HA -0.237 4.099 4.340 -0.007 0.000 0.206 256 Q C 2.561 178.603 176.000 0.071 0.000 0.989 256 Q CA 1.964 57.801 55.803 0.057 0.000 0.853 256 Q CB -0.111 28.638 28.738 0.018 0.000 0.907 256 Q HN 0.350 nan 8.270 nan 0.000 0.418 257 R N -0.067 120.433 120.500 0.001 0.000 2.080 257 R HA -0.194 4.142 4.340 -0.007 0.000 0.236 257 R C 1.481 177.802 176.300 0.036 0.000 1.137 257 R CA 2.074 58.160 56.100 -0.022 0.000 0.943 257 R CB -0.293 29.961 30.300 -0.077 0.000 0.846 257 R HN 0.417 nan 8.270 nan 0.000 0.431 258 D N -0.109 120.351 120.400 0.100 0.000 2.117 258 D HA -0.166 4.470 4.640 -0.007 0.000 0.198 258 D C 1.636 178.058 176.300 0.204 0.000 0.982 258 D CA 0.918 54.989 54.000 0.119 0.000 0.828 258 D CB -0.416 40.442 40.800 0.096 0.000 0.967 258 D HN 0.204 nan 8.370 nan 0.000 0.464 259 F N 1.692 121.754 119.950 0.185 0.000 2.126 259 F HA -0.146 4.377 4.527 -0.007 0.000 0.299 259 F C 2.090 177.899 175.800 0.015 0.000 1.096 259 F CA 1.010 59.133 58.000 0.205 0.000 1.255 259 F CB -0.447 38.732 39.000 0.299 0.000 0.997 259 F HN -0.135 nan 8.300 nan 0.000 0.479 260 I N 0.073 120.480 120.570 -0.272 0.000 2.202 260 I HA -0.246 3.920 4.170 -0.007 0.000 0.242 260 I C 2.700 178.633 176.117 -0.306 0.000 1.091 260 I CA 1.184 62.224 61.300 -0.434 0.000 1.368 260 I CB -0.971 36.884 38.000 -0.242 0.000 1.058 260 I HN 0.209 nan 8.210 nan 0.000 0.410 261 A N 0.638 123.412 122.820 -0.077 0.000 1.858 261 A HA -0.153 4.163 4.320 -0.007 0.000 0.216 261 A C 2.418 179.988 177.584 -0.023 0.000 1.190 261 A CA 1.389 53.458 52.037 0.053 0.000 0.617 261 A CB -0.404 18.634 19.000 0.063 0.000 0.827 261 A HN 0.236 nan 8.150 nan 0.000 0.443 262 R N -0.942 119.534 120.500 -0.040 0.000 2.161 262 R HA 0.017 4.353 4.340 -0.007 0.000 0.213 262 R C 0.561 176.821 176.300 -0.066 0.000 1.055 262 R CA 1.413 57.501 56.100 -0.019 0.000 0.996 262 R CB -0.073 30.242 30.300 0.025 0.000 0.901 262 R HN 0.617 nan 8.270 nan 0.000 0.456 263 D N -0.962 119.337 120.400 -0.169 0.000 3.081 263 D HA -0.043 4.592 4.640 -0.007 0.000 0.243 263 D C 1.672 177.722 176.300 -0.418 0.000 1.388 263 D CA -0.191 53.711 54.000 -0.163 0.000 1.245 263 D CB -0.395 40.480 40.800 0.126 0.000 1.319 263 D HN -0.079 nan 8.370 nan 0.000 0.377 264 L N 2.210 122.940 121.223 -0.821 0.000 1.994 264 L HA 0.071 4.407 4.340 -0.007 0.000 0.208 264 L C 2.229 178.645 176.870 -0.756 0.000 1.071 264 L CA 2.374 56.658 54.840 -0.927 0.000 0.745 264 L CB -1.085 40.143 42.059 -1.386 0.000 0.892 264 L HN 0.137 nan 8.230 nan 0.000 0.431 265 G N -0.436 107.801 108.800 -0.939 0.000 2.459 265 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.217 265 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.217 265 G C -0.673 173.562 174.900 -1.109 0.000 1.183 265 G CA 0.960 45.187 45.100 -1.454 0.000 0.776 265 G HN 0.381 nan 8.290 nan 0.000 0.552 266 P HA -0.008 nan 4.420 nan 0.000 0.216 266 P C 2.065 179.240 177.300 -0.207 0.000 1.153 266 P CA 1.688 64.600 63.100 -0.312 0.000 0.848 266 P CB -0.227 31.366 31.700 -0.178 0.000 0.787 267 T N 0.044 114.457 114.554 -0.235 0.000 2.684 267 T HA -0.126 4.220 4.350 -0.007 0.000 0.267 267 T C 1.791 176.423 174.700 -0.113 0.000 1.036 267 T CA 1.125 63.142 62.100 -0.138 0.000 1.148 267 T CB -1.031 67.765 68.868 -0.120 0.000 0.863 267 T HN 0.043 nan 8.240 nan 0.000 0.436 268 L N 0.594 121.709 121.223 -0.181 0.000 2.042 268 L HA -0.136 4.200 4.340 -0.007 0.000 0.210 268 L C 3.020 179.883 176.870 -0.012 0.000 1.076 268 L CA 1.281 56.058 54.840 -0.105 0.000 0.749 268 L CB -0.644 41.307 42.059 -0.179 0.000 0.893 268 L HN 0.278 nan 8.230 nan 0.000 0.432 269 A N 0.097 122.900 122.820 -0.029 0.000 1.933 269 A HA -0.195 4.120 4.320 -0.007 0.000 0.218 269 A C 1.769 179.380 177.584 0.045 0.000 1.175 269 A CA 1.857 53.925 52.037 0.052 0.000 0.628 269 A CB -0.556 18.492 19.000 0.080 0.000 0.814 269 A HN 0.441 nan 8.150 nan 0.000 0.444 270 N N 0.241 118.948 118.700 0.013 0.000 2.521 270 N HA 0.019 4.755 4.740 -0.007 0.000 0.188 270 N C 0.443 175.976 175.510 0.038 0.000 1.146 270 N CA 0.764 53.822 53.050 0.014 0.000 0.893 270 N CB -0.062 38.425 38.487 -0.000 0.000 0.975 270 N HN 0.583 nan 8.380 nan 0.000 0.451 271 S N -1.777 113.965 115.700 0.071 0.000 2.681 271 S HA 0.275 4.741 4.470 -0.007 0.000 0.299 271 S C 1.343 175.994 174.600 0.085 0.000 1.113 271 S CA -0.501 57.742 58.200 0.071 0.000 1.013 271 S CB 1.383 64.642 63.200 0.098 0.000 1.076 271 S HN 0.217 nan 8.310 nan 0.000 0.534 272 T N -1.676 112.843 114.554 -0.058 0.000 3.098 272 T HA -0.029 4.317 4.350 -0.007 0.000 0.266 272 T C 0.608 175.049 174.700 -0.431 0.000 1.145 272 T CA 0.786 62.775 62.100 -0.184 0.000 1.092 272 T CB -0.716 67.981 68.868 -0.286 0.000 0.908 272 T HN 0.767 nan 8.240 nan 0.000 0.526 273 H N 0.992 120.002 119.070 -0.101 0.000 2.524 273 H HA 0.180 4.731 4.556 -0.007 0.000 0.299 273 H C 1.437 176.649 175.328 -0.194 0.000 1.074 273 H CA 0.347 56.299 56.048 -0.159 0.000 1.115 273 H CB -0.292 29.434 29.762 -0.061 0.000 1.522 273 H HN 0.819 nan 8.280 nan 0.000 0.543 274 H N -0.641 118.451 119.070 0.037 0.000 2.492 274 H HA -0.092 4.460 4.556 -0.007 0.000 0.296 274 H C 1.327 176.658 175.328 0.005 0.000 1.095 274 H CA 1.163 57.219 56.048 0.012 0.000 1.281 274 H CB -0.020 29.740 29.762 -0.004 0.000 1.374 274 H HN 0.100 nan 8.280 nan 0.000 0.545 275 N N 0.808 119.391 118.700 -0.195 0.000 2.494 275 N HA -0.001 4.735 4.740 -0.007 0.000 0.182 275 N C -0.211 175.263 175.510 -0.060 0.000 1.076 275 N CA 0.340 53.351 53.050 -0.066 0.000 0.908 275 N CB 0.346 38.784 38.487 -0.083 0.000 0.967 275 N HN 0.194 nan 8.380 nan 0.000 0.449 276 V N 3.835 123.718 119.914 -0.051 0.000 2.479 276 V HA 0.029 4.145 4.120 -0.007 0.000 0.281 276 V C 0.829 176.826 176.094 -0.162 0.000 1.031 276 V CA -0.233 62.023 62.300 -0.073 0.000 1.038 276 V CB 0.356 32.170 31.823 -0.015 0.000 0.981 276 V HN 0.098 nan 8.190 nan 0.000 0.478 277 R N 3.728 124.044 120.500 -0.306 0.000 2.637 277 R HA 0.533 4.869 4.340 -0.007 0.000 0.269 277 R C -0.520 175.600 176.300 -0.299 0.000 1.089 277 R CA -0.774 55.117 56.100 -0.348 0.000 1.177 277 R CB 0.673 30.634 30.300 -0.565 0.000 1.091 277 R HN 0.519 nan 8.270 nan 0.000 0.540 278 L N 1.597 122.707 121.223 -0.190 0.000 2.356 278 L HA 0.442 4.778 4.340 -0.007 0.000 0.277 278 L C -1.291 175.499 176.870 -0.133 0.000 0.996 278 L CA -0.336 54.398 54.840 -0.177 0.000 0.822 278 L CB 1.392 43.352 42.059 -0.165 0.000 1.256 278 L HN 0.428 nan 8.230 nan 0.000 0.413 279 L N 5.648 126.776 121.223 -0.158 0.000 2.322 279 L HA 0.604 4.940 4.340 -0.007 0.000 0.281 279 L C 0.249 177.059 176.870 -0.101 0.000 1.014 279 L CA -0.767 54.004 54.840 -0.115 0.000 0.815 279 L CB 1.681 43.671 42.059 -0.115 0.000 1.247 279 L HN 0.750 nan 8.230 nan 0.000 0.421 280 M N 1.803 121.354 119.600 -0.081 0.000 2.363 280 M HA 0.540 5.016 4.480 -0.007 0.000 0.280 280 M C 0.657 176.905 176.300 -0.088 0.000 1.182 280 M CA -0.328 54.930 55.300 -0.070 0.000 0.974 280 M CB 1.243 33.822 32.600 -0.034 0.000 1.452 280 M HN 0.542 nan 8.290 nan 0.000 0.507 281 L N 0.086 121.243 121.223 -0.110 0.000 3.838 281 L HA -0.346 3.990 4.340 -0.007 0.000 0.053 281 L C 0.345 176.967 176.870 -0.414 0.000 4.244 281 L CA 2.971 57.623 54.840 -0.313 0.000 0.724 281 L CB -1.799 40.106 42.059 -0.256 0.000 3.466 281 L HN 1.169 nan 8.230 nan 0.000 0.932 282 D N 0.351 120.559 120.400 -0.321 0.000 2.699 282 D HA -0.092 4.544 4.640 -0.007 0.000 0.239 282 D C -0.435 175.344 176.300 -0.867 0.000 1.136 282 D CA 1.420 55.182 54.000 -0.396 0.000 0.668 282 D CB -0.762 39.876 40.800 -0.269 0.000 1.060 282 D HN 0.728 nan 8.370 nan 0.000 0.429 283 D N -0.885 119.055 120.400 -0.765 0.000 2.643 283 D HA 0.175 4.810 4.640 -0.007 0.000 0.283 283 D C -0.469 175.607 176.300 -0.373 0.000 1.242 283 D CA -0.456 53.093 54.000 -0.752 0.000 0.863 283 D CB 0.802 41.184 40.800 -0.698 0.000 1.382 283 D HN -0.121 nan 8.370 nan 0.000 0.444 284 Q N 0.852 120.540 119.800 -0.187 0.000 2.310 284 Q HA -0.053 4.283 4.340 -0.007 0.000 0.315 284 Q C 1.199 177.233 176.000 0.056 0.000 1.081 284 Q CA 0.506 56.366 55.803 0.096 0.000 0.981 284 Q CB 0.259 29.021 28.738 0.040 0.000 1.184 284 Q HN 0.501 nan 8.270 nan 0.000 0.389 285 R N 2.415 123.007 120.500 0.153 0.000 2.285 285 R HA -0.109 4.227 4.340 -0.007 0.000 0.213 285 R C 1.330 177.623 176.300 -0.012 0.000 1.068 285 R CA 0.905 56.985 56.100 -0.034 0.000 1.004 285 R CB -0.522 29.666 30.300 -0.186 0.000 0.873 285 R HN 0.519 nan 8.270 nan 0.000 0.467 286 L N 0.535 121.814 121.223 0.093 0.000 2.261 286 L HA -0.114 4.222 4.340 -0.007 0.000 0.216 286 L C 2.057 178.953 176.870 0.044 0.000 1.114 286 L CA 1.038 55.921 54.840 0.072 0.000 0.777 286 L CB -0.581 41.538 42.059 0.099 0.000 0.910 286 L HN 0.137 nan 8.230 nan 0.000 0.440 287 L N -0.184 121.041 121.223 0.004 0.000 2.552 287 L HA 0.094 4.430 4.340 -0.007 0.000 0.227 287 L C 0.727 177.697 176.870 0.168 0.000 1.146 287 L CA 0.110 54.977 54.840 0.045 0.000 0.858 287 L CB -0.047 41.845 42.059 -0.279 0.000 0.969 287 L HN 0.210 nan 8.230 nan 0.000 0.451 288 L N 0.551 121.827 121.223 0.090 0.000 2.343 288 L HA 0.269 4.605 4.340 -0.007 0.000 0.275 288 L C -1.310 175.625 176.870 0.108 0.000 1.056 288 L CA -1.491 53.419 54.840 0.116 0.000 0.804 288 L CB 1.068 43.160 42.059 0.053 0.000 1.203 288 L HN -0.195 nan 8.230 nan 0.000 0.440 289 P HA -0.042 nan 4.420 nan 0.000 0.255 289 P C 0.985 178.428 177.300 0.238 0.000 1.248 289 P CA 0.524 63.729 63.100 0.175 0.000 0.807 289 P CB 0.132 31.919 31.700 0.146 0.000 1.150 290 H N -0.278 118.882 119.070 0.149 0.000 2.289 290 H HA -0.190 4.362 4.556 -0.007 0.000 0.294 290 H C 1.497 176.911 175.328 0.143 0.000 1.095 290 H CA 2.276 58.404 56.048 0.132 0.000 1.256 290 H CB -0.908 28.922 29.762 0.113 0.000 1.359 290 H HN 0.033 nan 8.280 nan 0.000 0.487 291 W N 0.490 121.751 121.300 -0.066 0.000 2.338 291 W HA -0.158 4.498 4.660 -0.007 0.000 0.304 291 W C 2.958 179.379 176.519 -0.163 0.000 1.212 291 W CA 2.316 59.573 57.345 -0.147 0.000 1.264 291 W CB -0.919 28.497 29.460 -0.072 0.000 1.142 291 W HN 0.384 nan 8.180 nan 0.000 0.512 292 A N 0.064 122.970 122.820 0.144 0.000 1.883 292 A HA -0.247 4.069 4.320 -0.007 0.000 0.217 292 A C 1.931 179.417 177.584 -0.163 0.000 1.186 292 A CA 2.153 54.171 52.037 -0.031 0.000 0.624 292 A CB -0.735 18.321 19.000 0.093 0.000 0.822 292 A HN 0.315 nan 8.150 nan 0.000 0.444 293 K N -0.578 119.857 120.400 0.058 0.000 2.009 293 K HA -0.095 4.221 4.320 -0.007 0.000 0.210 293 K C 1.900 178.448 176.600 -0.087 0.000 1.049 293 K CA 1.537 57.892 56.287 0.113 0.000 0.929 293 K CB -0.517 32.059 32.500 0.126 0.000 0.714 293 K HN 0.264 nan 8.250 nan 0.000 0.440 294 V N 1.066 120.832 119.914 -0.247 0.000 2.324 294 V HA -0.252 3.864 4.120 -0.007 0.000 0.250 294 V C 2.242 178.200 176.094 -0.226 0.000 1.060 294 V CA 1.710 63.827 62.300 -0.305 0.000 1.042 294 V CB -0.345 31.157 31.823 -0.534 0.000 0.650 294 V HN 0.128 nan 8.190 nan 0.000 0.450 295 V N -0.802 118.974 119.914 -0.228 0.000 2.346 295 V HA -0.108 4.008 4.120 -0.007 0.000 0.244 295 V C 2.051 178.020 176.094 -0.209 0.000 1.037 295 V CA 1.616 63.803 62.300 -0.189 0.000 1.029 295 V CB -0.359 31.379 31.823 -0.142 0.000 0.663 295 V HN 0.425 nan 8.190 nan 0.000 0.454 296 L N 0.521 121.542 121.223 -0.337 0.000 2.509 296 L HA 0.014 4.350 4.340 -0.007 0.000 0.222 296 L C 2.124 178.866 176.870 -0.214 0.000 1.123 296 L CA 1.187 55.758 54.840 -0.449 0.000 0.856 296 L CB -0.410 40.983 42.059 -1.110 0.000 0.985 296 L HN 0.509 nan 8.230 nan 0.000 0.456 297 T N -4.692 109.810 114.554 -0.087 0.000 3.235 297 T HA 0.029 4.375 4.350 -0.007 0.000 0.251 297 T C 0.295 174.981 174.700 -0.022 0.000 1.060 297 T CA -0.349 61.764 62.100 0.022 0.000 0.949 297 T CB -0.268 68.650 68.868 0.083 0.000 1.020 297 T HN -0.017 nan 8.240 nan 0.000 0.564 298 D N 2.232 122.596 120.400 -0.059 0.000 2.460 298 D HA 0.278 4.913 4.640 -0.007 0.000 0.232 298 D C -1.589 174.673 176.300 -0.062 0.000 1.079 298 D CA -2.609 51.359 54.000 -0.053 0.000 0.864 298 D CB 2.207 42.973 40.800 -0.056 0.000 1.048 298 D HN -0.016 nan 8.370 nan 0.000 0.523 299 P HA -0.151 nan 4.420 nan 0.000 0.221 299 P C 1.001 178.235 177.300 -0.109 0.000 1.145 299 P CA 0.721 63.776 63.100 -0.076 0.000 0.795 299 P CB 0.727 32.391 31.700 -0.060 0.000 0.775 300 E N 0.435 120.588 120.200 -0.078 0.000 2.107 300 E HA -0.069 4.277 4.350 -0.007 0.000 0.191 300 E C 2.122 178.706 176.600 -0.027 0.000 0.982 300 E CA 1.333 57.693 56.400 -0.067 0.000 0.809 300 E CB -0.888 28.805 29.700 -0.012 0.000 0.756 300 E HN 0.132 nan 8.360 nan 0.000 0.459 301 A N 0.560 123.375 122.820 -0.008 0.000 1.874 301 A HA 0.117 4.433 4.320 -0.007 0.000 0.214 301 A C 2.416 179.984 177.584 -0.026 0.000 1.189 301 A CA 1.494 53.552 52.037 0.035 0.000 0.615 301 A CB -0.966 18.024 19.000 -0.016 0.000 0.830 301 A HN 0.322 nan 8.150 nan 0.000 0.443 302 A N 1.275 124.035 122.820 -0.100 0.000 1.958 302 A HA -0.266 4.050 4.320 -0.007 0.000 0.221 302 A C 2.096 179.592 177.584 -0.148 0.000 1.178 302 A CA 2.273 54.234 52.037 -0.126 0.000 0.642 302 A CB -0.633 18.293 19.000 -0.124 0.000 0.816 302 A HN 0.699 nan 8.150 nan 0.000 0.453 303 K N -1.618 118.622 120.400 -0.265 0.000 2.362 303 K HA -0.115 4.201 4.320 -0.007 0.000 0.200 303 K C 1.384 177.770 176.600 -0.358 0.000 1.046 303 K CA 1.529 57.608 56.287 -0.347 0.000 0.952 303 K CB -0.374 31.845 32.500 -0.468 0.000 0.753 303 K HN 0.638 nan 8.250 nan 0.000 0.466 304 Y N 1.273 121.522 120.300 -0.085 0.000 2.476 304 Y HA 0.101 4.647 4.550 -0.007 0.000 0.283 304 Y C 0.802 176.641 175.900 -0.103 0.000 1.109 304 Y CA -0.658 57.379 58.100 -0.105 0.000 1.246 304 Y CB 0.788 39.161 38.460 -0.145 0.000 1.068 304 Y HN -0.224 nan 8.280 nan 0.000 0.552 305 V N 1.337 121.278 119.914 0.044 0.000 2.427 305 V HA -0.053 4.062 4.120 -0.007 0.000 0.268 305 V C 0.742 176.854 176.094 0.030 0.000 1.046 305 V CA 0.031 62.329 62.300 -0.003 0.000 0.970 305 V CB 0.757 32.547 31.823 -0.057 0.000 1.001 305 V HN 0.332 nan 8.190 nan 0.000 0.476 306 H N 3.816 122.842 119.070 -0.072 0.000 2.482 306 H HA 0.364 4.916 4.556 -0.007 0.000 0.286 306 H C 0.771 176.083 175.328 -0.027 0.000 1.017 306 H CA 0.937 56.953 56.048 -0.053 0.000 1.322 306 H CB 0.530 30.241 29.762 -0.084 0.000 1.426 306 H HN 0.767 nan 8.280 nan 0.000 0.546 307 G N -0.790 107.942 108.800 -0.113 0.000 2.576 307 G HA2 0.432 4.387 3.960 -0.007 0.000 0.290 307 G HA3 0.432 4.387 3.960 -0.007 0.000 0.290 307 G C -1.636 173.232 174.900 -0.054 0.000 1.442 307 G CA -0.734 44.284 45.100 -0.136 0.000 0.792 307 G HN 0.128 nan 8.290 nan 0.000 0.491 308 I N 1.348 121.917 120.570 -0.002 0.000 2.355 308 I HA 0.556 4.722 4.170 -0.007 0.000 0.288 308 I C 0.642 176.799 176.117 0.066 0.000 0.999 308 I CA -0.633 60.672 61.300 0.009 0.000 1.163 308 I CB 1.846 39.853 38.000 0.013 0.000 1.316 308 I HN 0.631 nan 8.210 nan 0.000 0.454 309 A N 6.743 129.591 122.820 0.048 0.000 2.331 309 A HA 0.763 5.079 4.320 -0.007 0.000 0.283 309 A C -0.261 177.328 177.584 0.008 0.000 1.142 309 A CA -0.430 51.677 52.037 0.117 0.000 0.812 309 A CB 0.821 19.901 19.000 0.133 0.000 1.074 309 A HN 0.634 nan 8.150 nan 0.000 0.497 310 V N 0.482 120.408 119.914 0.021 0.000 2.823 310 V HA 0.765 4.881 4.120 -0.007 0.000 0.312 310 V C -0.807 175.348 176.094 0.101 0.000 1.072 310 V CA -0.856 61.438 62.300 -0.011 0.000 0.937 310 V CB 1.511 33.307 31.823 -0.045 0.000 1.013 310 V HN 0.880 nan 8.190 nan 0.000 0.430 311 H N 1.756 120.768 119.070 -0.096 0.000 2.616 311 H HA 0.809 5.361 4.556 -0.007 0.000 0.353 311 H C -1.481 173.934 175.328 0.146 0.000 1.170 311 H CA -1.067 54.919 56.048 -0.104 0.000 1.212 311 H CB 1.826 31.540 29.762 -0.081 0.000 1.653 311 H HN 0.905 nan 8.280 nan 0.000 0.537 312 W N 0.899 122.115 121.300 -0.139 0.000 3.167 312 W HA 0.347 5.003 4.660 -0.007 0.000 0.324 312 W C -1.530 174.943 176.519 -0.076 0.000 1.230 312 W CA -0.723 56.626 57.345 0.006 0.000 1.184 312 W CB 1.136 30.610 29.460 0.023 0.000 1.414 312 W HN 0.382 nan 8.180 nan 0.000 0.551 313 Y N 4.502 124.582 120.300 -0.368 0.000 2.404 313 Y HA 0.246 4.792 4.550 -0.007 0.000 0.344 313 Y C 1.230 177.110 175.900 -0.033 0.000 0.970 313 Y CA -0.411 57.598 58.100 -0.151 0.000 1.180 313 Y CB 0.596 39.021 38.460 -0.058 0.000 1.138 313 Y HN 0.232 nan 8.280 nan 0.000 0.510 314 L N 1.704 123.038 121.223 0.185 0.000 2.362 314 L HA -0.137 4.199 4.340 -0.007 0.000 0.219 314 L C 1.254 178.238 176.870 0.190 0.000 1.134 314 L CA 0.824 55.829 54.840 0.274 0.000 0.807 314 L CB -0.025 42.191 42.059 0.262 0.000 0.927 314 L HN 0.665 nan 8.230 nan 0.000 0.447 315 D N 0.222 120.652 120.400 0.050 0.000 2.309 315 D HA -0.081 4.554 4.640 -0.007 0.000 0.212 315 D C 0.292 176.406 176.300 -0.310 0.000 0.968 315 D CA 0.977 54.873 54.000 -0.173 0.000 0.882 315 D CB 0.055 40.658 40.800 -0.328 0.000 0.918 315 D HN 0.175 nan 8.370 nan 0.000 0.503 316 F N 0.757 120.708 119.950 0.001 0.000 2.410 316 F HA 0.243 4.766 4.527 -0.007 0.000 0.349 316 F C 1.298 177.291 175.800 0.322 0.000 1.117 316 F CA -0.857 57.164 58.000 0.035 0.000 1.104 316 F CB 0.907 39.757 39.000 -0.250 0.000 1.122 316 F HN -0.313 nan 8.300 nan 0.000 0.483 317 L N 2.545 124.037 121.223 0.448 0.000 2.132 317 L HA 0.208 4.544 4.340 -0.007 0.000 0.165 317 L C 0.542 177.734 176.870 0.537 0.000 0.732 317 L CA 0.489 55.580 54.840 0.418 0.000 1.319 317 L CB -0.284 41.942 42.059 0.278 0.000 1.395 317 L HN 0.842 nan 8.230 nan 0.000 0.421 318 A N -1.144 121.866 122.820 0.317 0.000 2.428 318 A HA 0.009 4.325 4.320 -0.007 0.000 0.683 318 A C -2.066 175.503 177.584 -0.026 0.000 0.154 318 A CA -1.177 50.989 52.037 0.214 0.000 0.065 318 A CB -2.436 16.814 19.000 0.417 0.000 3.954 318 A HN 0.393 nan 8.150 nan 0.000 0.545 319 P HA 0.420 nan 4.420 nan 0.000 0.270 319 P C 1.018 178.171 177.300 -0.244 0.000 1.216 319 P CA 0.738 63.770 63.100 -0.113 0.000 0.788 319 P CB 0.599 32.268 31.700 -0.052 0.000 0.883 320 A N 0.695 123.310 122.820 -0.343 0.000 2.474 320 A HA 0.078 4.394 4.320 -0.007 0.000 0.221 320 A C 1.765 178.912 177.584 -0.729 0.000 1.298 320 A CA -0.007 51.721 52.037 -0.515 0.000 1.008 320 A CB -0.355 18.310 19.000 -0.558 0.000 1.217 320 A HN 0.504 nan 8.150 nan 0.000 0.553 321 K N 0.693 120.652 120.400 -0.734 0.000 2.063 321 K HA -0.140 4.176 4.320 -0.007 0.000 0.208 321 K C 1.911 178.374 176.600 -0.229 0.000 1.048 321 K CA 1.463 57.425 56.287 -0.542 0.000 0.928 321 K CB -0.211 32.206 32.500 -0.138 0.000 0.713 321 K HN 0.400 nan 8.250 nan 0.000 0.442 322 A N 0.360 123.080 122.820 -0.167 0.000 2.121 322 A HA -0.106 4.210 4.320 -0.007 0.000 0.218 322 A C 1.855 179.397 177.584 -0.070 0.000 1.154 322 A CA 1.953 53.941 52.037 -0.082 0.000 0.679 322 A CB -0.447 18.518 19.000 -0.059 0.000 0.795 322 A HN 0.649 nan 8.150 nan 0.000 0.458 323 T N -2.779 111.702 114.554 -0.123 0.000 3.480 323 T HA 0.205 4.551 4.350 -0.007 0.000 0.229 323 T C 1.777 176.439 174.700 -0.064 0.000 0.944 323 T CA 0.525 62.574 62.100 -0.085 0.000 1.388 323 T CB -0.708 68.077 68.868 -0.139 0.000 1.180 323 T HN 0.107 nan 8.240 nan 0.000 0.414 324 L N 1.503 122.649 121.223 -0.128 0.000 2.042 324 L HA 0.081 4.417 4.340 -0.007 0.000 0.210 324 L C 3.089 180.014 176.870 0.091 0.000 1.076 324 L CA 1.690 56.512 54.840 -0.030 0.000 0.749 324 L CB -1.092 40.924 42.059 -0.073 0.000 0.893 324 L HN 0.604 nan 8.230 nan 0.000 0.432 325 G N -0.430 108.383 108.800 0.022 0.000 2.414 325 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.215 325 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.215 325 G C 1.452 176.424 174.900 0.120 0.000 1.188 325 G CA 0.730 45.956 45.100 0.210 0.000 0.783 325 G HN 0.297 nan 8.290 nan 0.000 0.537 326 E N 0.490 120.718 120.200 0.046 0.000 2.118 326 E HA -0.087 4.259 4.350 -0.007 0.000 0.195 326 E C 2.577 179.187 176.600 0.016 0.000 0.992 326 E CA 1.697 58.109 56.400 0.021 0.000 0.804 326 E CB -0.615 29.091 29.700 0.010 0.000 0.741 326 E HN 0.335 nan 8.360 nan 0.000 0.458 327 T N -0.052 114.542 114.554 0.067 0.000 2.737 327 T HA -0.172 4.174 4.350 -0.007 0.000 0.265 327 T C 1.638 176.401 174.700 0.105 0.000 1.038 327 T CA 1.347 63.524 62.100 0.129 0.000 1.144 327 T CB -0.533 68.430 68.868 0.159 0.000 0.866 327 T HN 0.394 nan 8.240 nan 0.000 0.434 328 H N 1.583 120.636 119.070 -0.029 0.000 2.319 328 H HA -0.104 4.448 4.556 -0.007 0.000 0.299 328 H C 2.641 177.861 175.328 -0.179 0.000 1.092 328 H CA 2.116 58.075 56.048 -0.149 0.000 1.302 328 H CB -0.036 29.428 29.762 -0.497 0.000 1.373 328 H HN 0.184 nan 8.280 nan 0.000 0.497 329 R N 0.717 121.120 120.500 -0.161 0.000 2.112 329 R HA -0.149 4.187 4.340 -0.007 0.000 0.242 329 R C 2.772 178.885 176.300 -0.313 0.000 1.137 329 R CA 1.981 57.965 56.100 -0.193 0.000 0.944 329 R CB -0.785 29.469 30.300 -0.075 0.000 0.857 329 R HN 0.375 nan 8.270 nan 0.000 0.435 330 L N -1.030 119.961 121.223 -0.387 0.000 2.046 330 L HA -0.022 4.314 4.340 -0.007 0.000 0.208 330 L C 0.338 176.519 176.870 -1.148 0.000 1.077 330 L CA 0.957 55.304 54.840 -0.822 0.000 0.747 330 L CB -0.066 41.368 42.059 -1.041 0.000 0.896 330 L HN 0.141 nan 8.230 nan 0.000 0.432 331 F N -1.061 118.812 119.950 -0.128 0.000 2.769 331 F HA 0.306 4.829 4.527 -0.007 0.000 0.358 331 F C -1.782 173.899 175.800 -0.199 0.000 1.285 331 F CA -1.652 56.272 58.000 -0.126 0.000 1.199 331 F CB 0.345 39.303 39.000 -0.070 0.000 1.558 331 F HN -0.191 nan 8.300 nan 0.000 0.583 332 P HA -0.048 nan 4.420 nan 0.000 0.237 332 P C 0.272 177.500 177.300 -0.120 0.000 1.178 332 P CA 1.006 63.817 63.100 -0.482 0.000 0.766 332 P CB 0.456 31.849 31.700 -0.512 0.000 0.876 333 N N -0.644 118.045 118.700 -0.018 0.000 2.236 333 N HA 0.046 4.782 4.740 -0.007 0.000 0.196 333 N C -0.080 175.452 175.510 0.036 0.000 1.114 333 N CA 0.410 53.479 53.050 0.031 0.000 0.859 333 N CB 0.349 38.855 38.487 0.030 0.000 0.982 333 N HN 0.047 nan 8.380 nan 0.000 0.493 334 T N 2.910 117.493 114.554 0.050 0.000 2.832 334 T HA 0.256 4.602 4.350 -0.007 0.000 0.313 334 T C 0.615 175.332 174.700 0.029 0.000 1.035 334 T CA -0.709 61.398 62.100 0.012 0.000 0.950 334 T CB 0.311 69.185 68.868 0.010 0.000 0.984 334 T HN 0.124 nan 8.240 nan 0.000 0.486 335 M N 3.230 122.808 119.600 -0.036 0.000 2.245 335 M HA 0.218 4.694 4.480 -0.007 0.000 0.335 335 M C -0.793 175.559 176.300 0.087 0.000 1.155 335 M CA 0.440 55.760 55.300 0.033 0.000 1.055 335 M CB -0.407 32.184 32.600 -0.014 0.000 1.670 335 M HN 0.329 nan 8.290 nan 0.000 0.447 336 L N 4.280 125.593 121.223 0.150 0.000 2.289 336 L HA 0.647 4.983 4.340 -0.007 0.000 0.285 336 L C -0.935 176.061 176.870 0.209 0.000 1.049 336 L CA -0.176 54.756 54.840 0.154 0.000 0.804 336 L CB 0.904 43.047 42.059 0.140 0.000 1.195 336 L HN 0.820 nan 8.230 nan 0.000 0.428 337 F N 2.964 122.928 119.950 0.023 0.000 2.585 337 F HA 0.646 5.169 4.527 -0.007 0.000 0.319 337 F C -0.288 175.498 175.800 -0.024 0.000 1.165 337 F CA -0.783 57.231 58.000 0.023 0.000 0.949 337 F CB 1.330 40.386 39.000 0.092 0.000 1.218 337 F HN 0.425 nan 8.300 nan 0.000 0.453 338 A N 3.743 126.075 122.820 -0.813 0.000 2.310 338 A HA 0.453 4.769 4.320 -0.007 0.000 0.300 338 A C 0.652 177.668 177.584 -0.946 0.000 1.269 338 A CA 0.327 51.932 52.037 -0.720 0.000 0.909 338 A CB 0.044 18.630 19.000 -0.691 0.000 1.144 338 A HN 1.015 nan 8.150 nan 0.000 0.540 339 S N 1.416 116.861 115.700 -0.426 0.000 2.492 339 S HA 0.193 4.659 4.470 -0.007 0.000 0.218 339 S C 0.390 174.782 174.600 -0.346 0.000 1.016 339 S CA 0.483 58.617 58.200 -0.109 0.000 0.916 339 S CB 0.063 63.390 63.200 0.212 0.000 0.791 339 S HN 0.806 nan 8.310 nan 0.000 0.513 340 E N -0.292 119.519 120.200 -0.648 0.000 2.347 340 E HA 0.617 4.963 4.350 -0.007 0.000 0.285 340 E C -1.821 174.264 176.600 -0.859 0.000 0.925 340 E CA -0.610 55.288 56.400 -0.836 0.000 0.779 340 E CB 1.840 30.731 29.700 -1.348 0.000 1.233 340 E HN 0.362 nan 8.360 nan 0.000 0.414 341 A N 2.285 124.611 122.820 -0.823 0.000 2.435 341 A HA 0.910 5.226 4.320 -0.007 0.000 0.304 341 A C -0.819 176.526 177.584 -0.398 0.000 1.064 341 A CA -0.342 51.256 52.037 -0.732 0.000 0.727 341 A CB 1.014 19.291 19.000 -1.203 0.000 1.284 341 A HN 0.979 nan 8.150 nan 0.000 0.415 342 C N -0.149 118.976 119.300 -0.292 0.000 3.306 342 C HA 0.907 5.363 4.460 -0.007 0.000 0.335 342 C C -0.651 174.403 174.990 0.107 0.000 1.382 342 C CA -0.018 59.011 59.018 0.018 0.000 1.254 342 C CB 0.699 28.493 27.740 0.090 0.000 1.555 342 C HN 2.089 nan 8.230 nan 0.000 0.463 343 V N -0.658 119.383 119.914 0.212 0.000 3.156 343 V HA 1.077 5.193 4.120 -0.007 0.000 0.310 343 V C 0.484 176.639 176.094 0.103 0.000 1.234 343 V CA 0.425 62.815 62.300 0.149 0.000 1.065 343 V CB 0.896 32.807 31.823 0.147 0.000 1.088 343 V HN 2.855 nan 8.190 nan 0.000 0.451 344 G N 0.191 109.005 108.800 0.023 0.000 1.929 344 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.219 344 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.219 344 G C 1.149 176.022 174.900 -0.045 0.000 2.200 344 G CA 0.893 45.992 45.100 -0.001 0.000 1.552 344 G HN 2.247 nan 8.290 nan 0.000 0.498 345 S N 0.717 116.439 115.700 0.038 0.000 2.912 345 S HA -0.426 4.040 4.470 -0.007 0.000 0.377 345 S C 1.138 175.681 174.600 -0.095 0.000 1.589 345 S CA 2.949 61.163 58.200 0.023 0.000 1.063 345 S CB -1.003 62.255 63.200 0.096 0.000 1.058 345 S HN 1.484 nan 8.310 nan 0.000 0.468 346 K N 2.712 122.950 120.400 -0.270 0.000 2.404 346 K HA 0.030 4.346 4.320 -0.007 0.000 0.271 346 K C 1.056 177.376 176.600 -0.467 0.000 1.130 346 K CA 0.506 56.462 56.287 -0.551 0.000 1.181 346 K CB -0.373 31.587 32.500 -0.899 0.000 0.840 346 K HN 0.489 nan 8.250 nan 0.000 0.483 347 F N 3.649 123.460 119.950 -0.231 0.000 2.161 347 F HA -0.149 4.374 4.527 -0.007 0.000 0.300 347 F C 1.155 176.995 175.800 0.068 0.000 1.089 347 F CA 0.803 58.801 58.000 -0.003 0.000 1.282 347 F CB -0.339 38.734 39.000 0.121 0.000 1.010 347 F HN 0.686 nan 8.300 nan 0.000 0.485 348 W N 1.517 122.375 121.300 -0.737 0.000 3.345 348 W HA 0.461 5.116 4.660 -0.007 0.000 0.282 348 W C -0.418 175.977 176.519 -0.207 0.000 1.302 348 W CA -0.616 56.409 57.345 -0.534 0.000 1.724 348 W CB -0.733 28.275 29.460 -0.753 0.000 1.104 348 W HN -0.032 nan 8.180 nan 0.000 0.694 349 E N 1.659 121.592 120.200 -0.445 0.000 2.266 349 E HA 0.113 4.459 4.350 -0.007 0.000 0.268 349 E C -0.112 176.389 176.600 -0.166 0.000 0.879 349 E CA -0.949 55.250 56.400 -0.335 0.000 0.762 349 E CB 1.755 31.125 29.700 -0.550 0.000 1.199 349 E HN 0.171 nan 8.360 nan 0.000 0.422 350 Q N 0.845 120.590 119.800 -0.092 0.000 2.492 350 Q HA 0.204 4.540 4.340 -0.007 0.000 0.238 350 Q C 0.379 176.342 176.000 -0.062 0.000 1.045 350 Q CA -0.229 55.550 55.803 -0.039 0.000 0.934 350 Q CB 0.718 29.456 28.738 0.000 0.000 1.276 350 Q HN 0.375 nan 8.270 nan 0.000 0.521 351 S N 0.266 115.970 115.700 0.008 0.000 2.356 351 S HA -0.057 4.409 4.470 -0.007 0.000 0.223 351 S C 0.784 175.377 174.600 -0.012 0.000 1.032 351 S CA 0.885 59.113 58.200 0.046 0.000 1.005 351 S CB 0.087 63.381 63.200 0.156 0.000 0.867 351 S HN 0.489 nan 8.310 nan 0.000 0.449 352 V N 2.368 122.251 119.914 -0.051 0.000 2.370 352 V HA 0.414 4.530 4.120 -0.007 0.000 0.283 352 V C 0.001 176.005 176.094 -0.150 0.000 1.023 352 V CA -0.469 61.776 62.300 -0.092 0.000 0.857 352 V CB 1.239 33.009 31.823 -0.088 0.000 0.985 352 V HN 0.195 nan 8.190 nan 0.000 0.443 353 R N 4.725 125.081 120.500 -0.239 0.000 2.358 353 R HA 0.498 4.834 4.340 -0.007 0.000 0.309 353 R C -1.083 175.057 176.300 -0.266 0.000 1.026 353 R CA -0.619 55.191 56.100 -0.484 0.000 0.909 353 R CB 1.386 31.216 30.300 -0.783 0.000 1.153 353 R HN 0.631 nan 8.270 nan 0.000 0.515 354 L N 2.552 123.741 121.223 -0.056 0.000 2.369 354 L HA 0.206 4.541 4.340 -0.007 0.000 0.279 354 L C 1.229 178.219 176.870 0.200 0.000 1.108 354 L CA 0.550 55.342 54.840 -0.079 0.000 0.852 354 L CB 1.060 42.747 42.059 -0.620 0.000 1.169 354 L HN 1.015 nan 8.230 nan 0.000 0.452 355 G N 1.957 110.848 108.800 0.152 0.000 2.159 355 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.227 355 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.227 355 G C 0.377 175.418 174.900 0.234 0.000 0.986 355 G CA 0.113 45.358 45.100 0.240 0.000 0.651 355 G HN 0.599 nan 8.290 nan 0.000 0.523 356 S N 0.264 116.027 115.700 0.104 0.000 2.457 356 S HA 0.231 4.697 4.470 -0.007 0.000 0.294 356 S C 1.271 175.929 174.600 0.096 0.000 1.201 356 S CA 0.436 58.660 58.200 0.040 0.000 1.112 356 S CB -0.250 62.865 63.200 -0.140 0.000 1.018 356 S HN 0.432 nan 8.310 nan 0.000 0.511 357 W N 4.580 125.879 121.300 -0.002 0.000 2.418 357 W HA -0.131 4.525 4.660 -0.007 0.000 0.292 357 W C 1.418 177.904 176.519 -0.056 0.000 1.213 357 W CA 1.554 58.900 57.345 0.002 0.000 1.283 357 W CB -0.418 29.046 29.460 0.008 0.000 1.119 357 W HN 0.843 nan 8.180 nan 0.000 0.542 358 D N 0.136 120.542 120.400 0.010 0.000 2.116 358 D HA -0.237 4.399 4.640 -0.007 0.000 0.193 358 D C 2.227 178.433 176.300 -0.157 0.000 0.998 358 D CA 2.086 56.048 54.000 -0.064 0.000 0.836 358 D CB -0.186 40.609 40.800 -0.008 0.000 0.951 358 D HN 0.008 nan 8.370 nan 0.000 0.449 359 R N -0.536 119.872 120.500 -0.154 0.000 2.091 359 R HA -0.037 4.298 4.340 -0.007 0.000 0.238 359 R C 2.499 178.639 176.300 -0.267 0.000 1.136 359 R CA 1.264 57.272 56.100 -0.154 0.000 0.959 359 R CB -0.606 29.603 30.300 -0.153 0.000 0.856 359 R HN 0.278 nan 8.270 nan 0.000 0.437 360 G N 0.887 109.410 108.800 -0.461 0.000 2.476 360 G HA2 -0.304 3.651 3.960 -0.007 0.000 0.218 360 G HA3 -0.304 3.651 3.960 -0.007 0.000 0.218 360 G C 1.394 175.590 174.900 -1.174 0.000 1.164 360 G CA 1.084 45.660 45.100 -0.873 0.000 0.768 360 G HN 0.211 nan 8.290 nan 0.000 0.560 361 M N -0.157 118.882 119.600 -0.934 0.000 2.229 361 M HA -0.054 4.422 4.480 -0.007 0.000 0.264 361 M C 2.696 178.954 176.300 -0.069 0.000 1.063 361 M CA 1.104 56.151 55.300 -0.421 0.000 1.114 361 M CB -0.342 32.154 32.600 -0.173 0.000 1.387 361 M HN 0.292 nan 8.290 nan 0.000 0.420 362 Q N -0.569 119.219 119.800 -0.019 0.000 2.119 362 Q HA -0.168 4.167 4.340 -0.007 0.000 0.201 362 Q C 1.838 177.973 176.000 0.224 0.000 0.972 362 Q CA 1.383 57.282 55.803 0.160 0.000 0.847 362 Q CB -0.091 28.752 28.738 0.176 0.000 0.903 362 Q HN 0.464 nan 8.270 nan 0.000 0.433 363 Y N 0.615 120.885 120.300 -0.051 0.000 2.133 363 Y HA -0.230 4.317 4.550 -0.006 0.000 0.287 363 Y C 2.858 178.597 175.900 -0.268 0.000 1.134 363 Y CA 1.516 59.556 58.100 -0.100 0.000 1.133 363 Y CB -0.636 37.791 38.460 -0.055 0.000 0.987 363 Y HN 0.166 nan 8.280 nan 0.000 0.502 364 S N -1.335 114.423 115.700 0.096 0.000 2.406 364 S HA -0.209 4.257 4.470 -0.007 0.000 0.228 364 S C 1.989 176.629 174.600 0.067 0.000 1.020 364 S CA 1.239 59.541 58.200 0.170 0.000 0.965 364 S CB -0.931 62.617 63.200 0.581 0.000 0.798 364 S HN 0.611 nan 8.310 nan 0.000 0.488 365 H N 1.109 120.193 119.070 0.024 0.000 2.319 365 H HA -0.056 4.496 4.556 -0.007 0.000 0.299 365 H C 2.393 177.694 175.328 -0.045 0.000 1.092 365 H CA 1.672 57.731 56.048 0.019 0.000 1.302 365 H CB -0.364 29.432 29.762 0.057 0.000 1.373 365 H HN 0.515 nan 8.280 nan 0.000 0.497 366 S N -0.002 115.575 115.700 -0.205 0.000 2.370 366 S HA -0.114 4.351 4.470 -0.007 0.000 0.226 366 S C 2.342 176.699 174.600 -0.405 0.000 1.033 366 S CA 1.285 59.358 58.200 -0.210 0.000 1.011 366 S CB -0.271 62.974 63.200 0.075 0.000 0.852 366 S HN 0.389 nan 8.310 nan 0.000 0.457 367 I N 0.891 120.942 120.570 -0.865 0.000 2.226 367 I HA -0.192 3.974 4.170 -0.007 0.000 0.245 367 I C 2.090 177.834 176.117 -0.622 0.000 1.100 367 I CA 1.181 61.787 61.300 -1.156 0.000 1.374 367 I CB -0.418 36.528 38.000 -1.756 0.000 1.057 367 I HN 0.302 nan 8.210 nan 0.000 0.413 368 I N 0.382 120.703 120.570 -0.415 0.000 2.127 368 I HA -0.302 3.864 4.170 -0.007 0.000 0.241 368 I C 2.596 178.626 176.117 -0.145 0.000 1.075 368 I CA 1.749 62.972 61.300 -0.128 0.000 1.334 368 I CB -0.639 37.398 38.000 0.060 0.000 1.040 368 I HN 0.208 nan 8.210 nan 0.000 0.405 369 T N 0.491 114.920 114.554 -0.209 0.000 2.665 369 T HA -0.205 4.141 4.350 -0.007 0.000 0.268 369 T C 1.750 176.436 174.700 -0.023 0.000 1.035 369 T CA 1.693 63.719 62.100 -0.123 0.000 1.151 369 T CB -0.487 68.250 68.868 -0.218 0.000 0.862 369 T HN 0.372 nan 8.240 nan 0.000 0.438 370 N N 0.901 119.559 118.700 -0.070 0.000 2.069 370 N HA -0.038 4.698 4.740 -0.007 0.000 0.191 370 N C 1.926 177.413 175.510 -0.037 0.000 1.031 370 N CA 1.112 54.157 53.050 -0.008 0.000 0.852 370 N CB -0.300 38.228 38.487 0.069 0.000 1.018 370 N HN 0.337 nan 8.380 nan 0.000 0.423 371 L N 1.102 122.271 121.223 -0.090 0.000 2.131 371 L HA -0.097 4.239 4.340 -0.007 0.000 0.210 371 L C 2.143 178.895 176.870 -0.197 0.000 1.092 371 L CA 0.620 55.406 54.840 -0.090 0.000 0.759 371 L CB -0.264 41.777 42.059 -0.031 0.000 0.903 371 L HN 0.168 nan 8.230 nan 0.000 0.435 372 L N -1.741 119.327 121.223 -0.258 0.000 2.395 372 L HA -0.128 4.208 4.340 -0.007 0.000 0.218 372 L C 0.639 176.958 176.870 -0.919 0.000 1.130 372 L CA 0.729 55.263 54.840 -0.510 0.000 0.826 372 L CB -0.062 41.726 42.059 -0.452 0.000 0.941 372 L HN 0.245 nan 8.230 nan 0.000 0.451 373 Y N -0.810 119.243 120.300 -0.411 0.000 2.722 373 Y HA 0.221 4.767 4.550 -0.007 0.000 0.314 373 Y C 0.427 176.088 175.900 -0.398 0.000 1.008 373 Y CA -0.582 57.222 58.100 -0.494 0.000 1.294 373 Y CB -0.251 38.101 38.460 -0.180 0.000 1.231 373 Y HN 0.161 nan 8.280 nan 0.000 0.558 374 H N -3.212 115.778 119.070 -0.133 0.000 3.636 374 H HA -0.157 4.395 4.556 -0.007 0.000 0.179 374 H C 0.190 175.501 175.328 -0.029 0.000 0.968 374 H CA 0.596 56.555 56.048 -0.148 0.000 1.220 374 H CB -1.566 28.012 29.762 -0.307 0.000 1.023 374 H HN 0.105 nan 8.280 nan 0.000 0.366 375 V N 3.143 123.091 119.914 0.056 0.000 2.585 375 V HA 0.036 4.152 4.120 -0.007 0.000 0.296 375 V C 2.040 178.154 176.094 0.033 0.000 1.035 375 V CA 0.779 63.112 62.300 0.054 0.000 1.084 375 V CB 1.499 33.335 31.823 0.021 0.000 0.953 375 V HN 0.360 nan 8.190 nan 0.000 0.483 376 V N 1.832 121.787 119.914 0.069 0.000 3.608 376 V HA 0.590 4.706 4.120 -0.007 0.000 0.269 376 V C 0.723 176.804 176.094 -0.022 0.000 1.245 376 V CA 0.954 63.295 62.300 0.069 0.000 1.138 376 V CB -0.152 31.763 31.823 0.154 0.000 0.841 376 V HN 0.931 nan 8.190 nan 0.000 0.451 377 G N -1.369 107.348 108.800 -0.138 0.000 2.703 377 G HA2 0.482 4.438 3.960 -0.007 0.000 0.294 377 G HA3 0.482 4.438 3.960 -0.007 0.000 0.294 377 G C -2.577 171.920 174.900 -0.672 0.000 1.451 377 G CA -0.666 44.211 45.100 -0.372 0.000 0.869 377 G HN 0.268 nan 8.290 nan 0.000 0.516 378 W N 1.314 122.101 121.300 -0.855 0.000 2.968 378 W HA 0.614 5.270 4.660 -0.007 0.000 0.337 378 W C -0.697 175.582 176.519 -0.399 0.000 1.060 378 W CA -0.391 56.603 57.345 -0.585 0.000 1.240 378 W CB 2.417 31.693 29.460 -0.306 0.000 1.370 378 W HN 0.554 nan 8.180 nan 0.000 0.459 379 T N 4.096 118.318 114.554 -0.553 0.000 2.809 379 T HA 0.139 4.485 4.350 -0.007 0.000 0.284 379 T C -0.638 173.801 174.700 -0.434 0.000 0.992 379 T CA -0.554 61.363 62.100 -0.306 0.000 0.957 379 T CB 1.467 70.249 68.868 -0.143 0.000 0.942 379 T HN 0.322 nan 8.240 nan 0.000 0.439 380 D N 1.086 121.396 120.400 -0.150 0.000 2.363 380 D HA 0.123 4.759 4.640 -0.007 0.000 0.240 380 D C 0.343 176.693 176.300 0.084 0.000 1.236 380 D CA -0.455 53.528 54.000 -0.029 0.000 0.927 380 D CB 0.822 41.795 40.800 0.289 0.000 1.150 380 D HN 0.548 nan 8.370 nan 0.000 0.458 381 W N 1.101 122.315 121.300 -0.144 0.000 1.671 381 W HA 0.095 4.751 4.660 -0.007 0.000 0.623 381 W C 0.370 176.826 176.519 -0.105 0.000 1.691 381 W CA -0.776 56.479 57.345 -0.150 0.000 1.837 381 W CB 0.079 29.419 29.460 -0.201 0.000 3.103 381 W HN 0.233 nan 8.180 nan 0.000 0.789 382 N N 2.589 120.891 118.700 -0.663 0.000 2.294 382 N HA -0.133 4.602 4.740 -0.007 0.000 0.263 382 N C 0.906 176.301 175.510 -0.192 0.000 1.281 382 N CA 0.610 53.270 53.050 -0.650 0.000 0.846 382 N CB 0.765 38.701 38.487 -0.919 0.000 1.061 382 N HN 0.351 nan 8.380 nan 0.000 0.478 383 L N 1.138 122.305 121.223 -0.093 0.000 2.131 383 L HA -0.115 4.221 4.340 -0.007 0.000 0.210 383 L C 1.038 178.012 176.870 0.173 0.000 1.092 383 L CA 1.023 55.892 54.840 0.048 0.000 0.759 383 L CB -0.130 41.947 42.059 0.030 0.000 0.903 383 L HN 0.605 nan 8.230 nan 0.000 0.435 384 A N -0.775 122.066 122.820 0.035 0.000 2.547 384 A HA 0.745 5.061 4.320 -0.007 0.000 0.297 384 A C -1.148 176.410 177.584 -0.044 0.000 1.056 384 A CA -0.475 51.578 52.037 0.028 0.000 0.688 384 A CB 1.451 20.464 19.000 0.022 0.000 1.282 384 A HN 0.003 nan 8.150 nan 0.000 0.400 385 L N 1.105 122.315 121.223 -0.022 0.000 2.341 385 L HA 0.508 4.844 4.340 -0.007 0.000 0.254 385 L C -0.118 176.755 176.870 0.006 0.000 1.040 385 L CA -1.260 53.570 54.840 -0.017 0.000 0.837 385 L CB 2.263 44.304 42.059 -0.030 0.000 1.425 385 L HN 0.974 nan 8.230 nan 0.000 0.414 386 N N -0.194 118.507 118.700 0.002 0.000 2.379 386 N HA 0.292 5.027 4.740 -0.007 0.000 0.260 386 N C -2.352 173.133 175.510 -0.042 0.000 1.254 386 N CA -1.723 51.320 53.050 -0.011 0.000 0.958 386 N CB -0.115 38.361 38.487 -0.018 0.000 1.208 386 N HN 0.179 nan 8.380 nan 0.000 0.532 387 P HA -0.116 nan 4.420 nan 0.000 0.226 387 P C 0.554 177.771 177.300 -0.139 0.000 1.146 387 P CA 1.210 64.265 63.100 -0.075 0.000 0.773 387 P CB 0.142 31.813 31.700 -0.049 0.000 0.772 388 E N -0.579 119.487 120.200 -0.224 0.000 2.400 388 E HA 0.124 4.470 4.350 -0.007 0.000 0.195 388 E C 0.822 177.064 176.600 -0.596 0.000 1.012 388 E CA 0.591 56.734 56.400 -0.427 0.000 0.875 388 E CB -0.268 29.101 29.700 -0.552 0.000 0.859 388 E HN 0.113 nan 8.360 nan 0.000 0.498 389 G N -0.073 108.542 108.800 -0.307 0.000 2.167 389 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.194 389 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.194 389 G C 0.128 175.140 174.900 0.187 0.000 1.027 389 G CA -0.085 44.992 45.100 -0.039 0.000 0.717 389 G HN 0.596 nan 8.290 nan 0.000 0.501 390 G N -0.982 107.845 108.800 0.045 0.000 3.166 390 G HA2 0.843 4.798 3.960 -0.007 0.000 0.267 390 G HA3 0.843 4.798 3.960 -0.007 0.000 0.267 390 G C -3.102 171.899 174.900 0.169 0.000 1.256 390 G CA -0.862 44.391 45.100 0.255 0.000 0.859 390 G HN 0.145 nan 8.290 nan 0.000 0.590 391 P HA 0.157 nan 4.420 nan 0.000 0.268 391 P C -0.858 176.548 177.300 0.177 0.000 1.204 391 P CA -0.057 63.156 63.100 0.189 0.000 0.768 391 P CB 0.610 32.390 31.700 0.133 0.000 0.842 392 N N 3.207 121.987 118.700 0.132 0.000 2.549 392 N HA 0.050 4.785 4.740 -0.007 0.000 0.281 392 N C 0.970 176.353 175.510 -0.212 0.000 1.084 392 N CA -0.670 52.210 53.050 -0.283 0.000 0.862 392 N CB 0.828 38.898 38.487 -0.695 0.000 1.333 392 N HN 0.517 nan 8.380 nan 0.000 0.523 393 W N 3.855 125.032 121.300 -0.205 0.000 2.359 393 W HA -0.040 4.615 4.660 -0.007 0.000 0.275 393 W C -0.297 176.124 176.519 -0.164 0.000 1.217 393 W CA 0.405 57.671 57.345 -0.132 0.000 1.196 393 W CB -0.505 28.901 29.460 -0.089 0.000 1.129 393 W HN 0.266 nan 8.180 nan 0.000 0.566 394 V N 2.196 121.520 119.914 -0.983 0.000 3.427 394 V HA 0.192 4.308 4.120 -0.007 0.000 0.305 394 V C 1.287 176.956 176.094 -0.708 0.000 1.412 394 V CA 0.049 61.750 62.300 -0.999 0.000 1.086 394 V CB -0.650 30.360 31.823 -1.355 0.000 0.964 394 V HN 0.142 nan 8.190 nan 0.000 0.439 395 R N 0.439 120.465 120.500 -0.791 0.000 3.770 395 R HA -0.198 4.138 4.340 -0.007 0.000 0.305 395 R C 0.481 176.022 176.300 -1.266 0.000 1.184 395 R CA 0.901 56.269 56.100 -1.220 0.000 0.823 395 R CB -1.985 27.914 30.300 -0.669 0.000 1.285 395 R HN 0.498 nan 8.270 nan 0.000 0.499 396 N N 1.156 119.281 118.700 -0.959 0.000 3.250 396 N HA 0.123 4.859 4.740 -0.007 0.000 0.307 396 N C -0.375 174.965 175.510 -0.284 0.000 1.355 396 N CA -0.140 52.587 53.050 -0.538 0.000 1.192 396 N CB -0.101 38.113 38.487 -0.454 0.000 1.478 396 N HN 0.147 nan 8.380 nan 0.000 0.543 397 F N -0.018 119.921 119.950 -0.018 0.000 2.563 397 F HA 0.123 4.646 4.527 -0.006 0.000 0.363 397 F C 1.253 177.183 175.800 0.216 0.000 1.123 397 F CA -0.490 57.583 58.000 0.121 0.000 1.307 397 F CB 0.427 39.463 39.000 0.061 0.000 1.115 397 F HN -0.057 nan 8.300 nan 0.000 0.592 398 V N -1.398 118.812 119.914 0.494 0.000 3.105 398 V HA 0.560 4.676 4.120 -0.007 0.000 0.311 398 V C -0.956 175.243 176.094 0.175 0.000 1.287 398 V CA -1.031 61.454 62.300 0.308 0.000 1.066 398 V CB 1.818 33.844 31.823 0.337 0.000 1.105 398 V HN 0.567 nan 8.190 nan 0.000 0.462 399 D N -0.021 120.442 120.400 0.104 0.000 2.387 399 D HA 0.718 5.354 4.640 -0.007 0.000 0.255 399 D C -0.636 175.680 176.300 0.028 0.000 1.081 399 D CA 0.198 54.218 54.000 0.035 0.000 0.994 399 D CB 2.029 42.824 40.800 -0.008 0.000 1.127 399 D HN 0.925 nan 8.370 nan 0.000 0.513 400 S N -0.085 115.619 115.700 0.007 0.000 2.541 400 S HA 0.464 4.930 4.470 -0.007 0.000 0.271 400 S C -2.337 172.295 174.600 0.053 0.000 1.133 400 S CA -1.220 56.998 58.200 0.031 0.000 0.876 400 S CB 1.785 64.981 63.200 -0.007 0.000 1.105 400 S HN 0.095 nan 8.310 nan 0.000 0.470 401 P HA 0.161 nan 4.420 nan 0.000 0.222 401 P C -0.366 177.032 177.300 0.164 0.000 1.147 401 P CA 1.011 64.206 63.100 0.158 0.000 0.790 401 P CB 0.055 31.942 31.700 0.311 0.000 0.780 402 I N -0.089 120.571 120.570 0.150 0.000 2.436 402 I HA 0.250 4.415 4.170 -0.007 0.000 0.289 402 I C -0.547 175.623 176.117 0.088 0.000 1.010 402 I CA -0.921 60.430 61.300 0.085 0.000 1.098 402 I CB 2.158 40.145 38.000 -0.022 0.000 1.266 402 I HN -0.287 nan 8.210 nan 0.000 0.434 403 I N 7.044 127.692 120.570 0.130 0.000 2.406 403 I HA 0.350 4.516 4.170 -0.007 0.000 0.290 403 I C -0.081 176.118 176.117 0.136 0.000 0.999 403 I CA -0.799 60.578 61.300 0.128 0.000 1.124 403 I CB 1.861 39.952 38.000 0.151 0.000 1.289 403 I HN 0.117 nan 8.210 nan 0.000 0.441 404 V N 5.406 125.366 119.914 0.076 0.000 2.370 404 V HA 0.249 4.365 4.120 -0.007 0.000 0.279 404 V C -0.057 176.060 176.094 0.039 0.000 1.029 404 V CA -0.490 61.842 62.300 0.052 0.000 0.870 404 V CB 1.688 33.526 31.823 0.024 0.000 0.984 404 V HN 0.591 nan 8.190 nan 0.000 0.451 405 D N 4.561 124.959 120.400 -0.003 0.000 2.467 405 D HA 0.355 4.991 4.640 -0.007 0.000 0.220 405 D C 0.995 177.303 176.300 0.013 0.000 1.103 405 D CA -0.198 53.819 54.000 0.027 0.000 0.886 405 D CB 1.070 41.912 40.800 0.071 0.000 1.025 405 D HN 0.450 nan 8.370 nan 0.000 0.514 406 I N 1.566 122.150 120.570 0.024 0.000 2.394 406 I HA -0.234 3.932 4.170 -0.007 0.000 0.251 406 I C 2.394 178.524 176.117 0.021 0.000 1.136 406 I CA 1.165 62.478 61.300 0.022 0.000 1.425 406 I CB -0.155 37.858 38.000 0.022 0.000 1.079 406 I HN 0.414 nan 8.210 nan 0.000 0.425 407 T N -1.409 113.161 114.554 0.026 0.000 2.867 407 T HA -0.143 4.203 4.350 -0.007 0.000 0.268 407 T C 1.647 176.361 174.700 0.024 0.000 1.057 407 T CA 0.953 63.069 62.100 0.026 0.000 1.136 407 T CB -0.245 68.643 68.868 0.032 0.000 0.874 407 T HN 0.311 nan 8.240 nan 0.000 0.466 408 K N 0.705 121.119 120.400 0.023 0.000 2.404 408 K HA 0.123 4.438 4.320 -0.007 0.000 0.194 408 K C 0.431 177.026 176.600 -0.009 0.000 1.023 408 K CA 0.325 56.619 56.287 0.012 0.000 1.094 408 K CB 0.053 32.567 32.500 0.024 0.000 0.841 408 K HN 0.205 nan 8.250 nan 0.000 0.523 409 D N 2.107 122.507 120.400 0.000 0.000 2.733 409 D HA -0.163 4.473 4.640 -0.007 0.000 0.232 409 D C -0.732 175.559 176.300 -0.015 0.000 1.161 409 D CA 1.298 55.302 54.000 0.007 0.000 0.653 409 D CB -0.747 40.061 40.800 0.013 0.000 1.052 409 D HN 0.433 nan 8.370 nan 0.000 0.424 410 T N -1.866 112.646 114.554 -0.071 0.000 2.916 410 T HA 0.733 5.079 4.350 -0.007 0.000 0.292 410 T C -0.157 174.407 174.700 -0.226 0.000 1.055 410 T CA -0.959 61.009 62.100 -0.219 0.000 1.009 410 T CB 1.582 70.253 68.868 -0.329 0.000 1.118 410 T HN 0.259 nan 8.240 nan 0.000 0.497 411 F N -0.374 119.341 119.950 -0.392 0.000 2.577 411 F HA 0.807 5.331 4.527 -0.006 0.000 0.318 411 F C -1.701 173.804 175.800 -0.492 0.000 1.065 411 F CA -1.819 55.928 58.000 -0.420 0.000 0.929 411 F CB 1.190 40.062 39.000 -0.214 0.000 1.237 411 F HN 0.577 nan 8.300 nan 0.000 0.468 412 Y N 0.820 121.184 120.300 0.108 0.000 2.335 412 Y HA 0.503 5.048 4.550 -0.008 0.000 0.338 412 Y C -0.498 175.433 175.900 0.051 0.000 0.977 412 Y CA -1.086 57.037 58.100 0.038 0.000 1.114 412 Y CB 1.895 40.377 38.460 0.036 0.000 1.182 412 Y HN 0.444 nan 8.280 nan 0.000 0.463 413 K N 3.923 124.409 120.400 0.144 0.000 2.268 413 K HA 0.217 4.533 4.320 -0.007 0.000 0.276 413 K C -0.296 176.446 176.600 0.236 0.000 1.080 413 K CA -0.690 55.593 56.287 -0.007 0.000 0.910 413 K CB 0.728 32.980 32.500 -0.413 0.000 1.163 413 K HN 0.514 nan 8.250 nan 0.000 0.465 414 Q N 2.348 122.277 119.800 0.215 0.000 2.417 414 Q HA 0.053 4.389 4.340 -0.007 0.000 0.241 414 Q C -1.625 174.609 176.000 0.389 0.000 1.008 414 Q CA -1.656 54.290 55.803 0.238 0.000 0.901 414 Q CB 0.351 29.160 28.738 0.120 0.000 1.259 414 Q HN 0.289 nan 8.270 nan 0.000 0.489 415 P HA -0.188 nan 4.420 nan 0.000 0.217 415 P C 1.250 178.738 177.300 0.314 0.000 1.148 415 P CA 1.671 65.041 63.100 0.450 0.000 0.834 415 P CB 0.072 31.964 31.700 0.319 0.000 0.783 416 M N -2.751 116.877 119.600 0.047 0.000 2.106 416 M HA -0.206 4.270 4.480 -0.007 0.000 0.259 416 M C 2.008 178.361 176.300 0.088 0.000 1.068 416 M CA 1.853 57.067 55.300 -0.143 0.000 1.100 416 M CB -0.918 31.375 32.600 -0.511 0.000 1.351 416 M HN -0.088 nan 8.290 nan 0.000 0.404 417 F N 0.212 120.165 119.950 0.004 0.000 2.065 417 F HA -0.307 4.217 4.527 -0.006 0.000 0.298 417 F C 1.925 177.644 175.800 -0.135 0.000 1.112 417 F CA 1.821 59.761 58.000 -0.099 0.000 1.212 417 F CB -0.475 38.315 39.000 -0.350 0.000 0.975 417 F HN 0.030 nan 8.300 nan 0.000 0.476 418 Y N -0.745 119.776 120.300 0.368 0.000 2.200 418 Y HA -0.221 4.324 4.550 -0.007 0.000 0.290 418 Y C 2.813 178.860 175.900 0.245 0.000 1.137 418 Y CA 1.830 60.098 58.100 0.279 0.000 1.163 418 Y CB -1.096 37.594 38.460 0.383 0.000 0.988 418 Y HN 0.164 nan 8.280 nan 0.000 0.518 419 H N -0.382 118.876 119.070 0.314 0.000 2.387 419 H HA -0.155 4.397 4.556 -0.007 0.000 0.299 419 H C 2.253 177.761 175.328 0.298 0.000 1.099 419 H CA 1.740 57.940 56.048 0.253 0.000 1.315 419 H CB -0.219 29.584 29.762 0.068 0.000 1.380 419 H HN 0.352 nan 8.280 nan 0.000 0.513 420 L N -0.306 121.107 121.223 0.316 0.000 2.027 420 L HA -0.075 4.261 4.340 -0.007 0.000 0.206 420 L C 2.904 179.820 176.870 0.076 0.000 1.074 420 L CA 1.043 56.020 54.840 0.229 0.000 0.745 420 L CB -0.597 41.601 42.059 0.232 0.000 0.898 420 L HN 0.274 nan 8.230 nan 0.000 0.433 421 G N -1.408 107.309 108.800 -0.138 0.000 2.503 421 G HA2 -0.309 3.646 3.960 -0.007 0.000 0.221 421 G HA3 -0.309 3.646 3.960 -0.007 0.000 0.221 421 G C 1.365 176.101 174.900 -0.273 0.000 1.131 421 G CA 0.752 45.672 45.100 -0.301 0.000 0.756 421 G HN 0.436 nan 8.290 nan 0.000 0.572 422 H N -0.576 118.428 119.070 -0.110 0.000 2.457 422 H HA -0.052 4.499 4.556 -0.007 0.000 0.297 422 H C 2.145 177.240 175.328 -0.388 0.000 1.092 422 H CA 1.392 57.335 56.048 -0.175 0.000 1.309 422 H CB -0.046 29.508 29.762 -0.348 0.000 1.382 422 H HN 0.518 nan 8.280 nan 0.000 0.535 423 F N 0.156 120.011 119.950 -0.158 0.000 2.289 423 F HA -0.087 4.436 4.527 -0.007 0.000 0.280 423 F C 2.913 178.290 175.800 -0.705 0.000 1.045 423 F CA 0.709 58.432 58.000 -0.463 0.000 1.236 423 F CB -0.667 37.859 39.000 -0.792 0.000 1.116 423 F HN 0.023 nan 8.300 nan 0.000 0.550 424 S N 0.519 115.864 115.700 -0.591 0.000 2.383 424 S HA -0.283 4.182 4.470 -0.007 0.000 0.229 424 S C 1.980 176.383 174.600 -0.329 0.000 1.030 424 S CA 1.623 59.568 58.200 -0.425 0.000 1.002 424 S CB -0.691 62.480 63.200 -0.049 0.000 0.829 424 S HN 0.383 nan 8.310 nan 0.000 0.467 425 K N 0.162 120.218 120.400 -0.574 0.000 2.155 425 K HA 0.084 4.400 4.320 -0.007 0.000 0.203 425 K C 0.633 176.649 176.600 -0.973 0.000 1.052 425 K CA 1.092 56.826 56.287 -0.921 0.000 0.948 425 K CB -0.114 31.507 32.500 -1.464 0.000 0.728 425 K HN 0.565 nan 8.250 nan 0.000 0.448 426 F N 0.009 119.822 119.950 -0.229 0.000 2.661 426 F HA 0.321 4.843 4.527 -0.007 0.000 0.306 426 F C -0.011 175.737 175.800 -0.086 0.000 1.094 426 F CA -0.473 57.446 58.000 -0.136 0.000 1.254 426 F CB 0.850 39.771 39.000 -0.132 0.000 1.040 426 F HN -0.187 nan 8.300 nan 0.000 0.562 427 I N 2.066 122.615 120.570 -0.034 0.000 2.623 427 I HA 0.280 4.446 4.170 -0.007 0.000 0.275 427 I C -2.610 173.504 176.117 -0.005 0.000 1.108 427 I CA -2.001 59.308 61.300 0.014 0.000 1.120 427 I CB 0.950 39.089 38.000 0.232 0.000 1.249 427 I HN -0.208 nan 8.210 nan 0.000 0.500 428 P HA 0.085 nan 4.420 nan 0.000 0.274 428 P C -0.143 177.136 177.300 -0.035 0.000 1.256 428 P CA -0.384 62.655 63.100 -0.102 0.000 0.795 428 P CB 0.632 32.229 31.700 -0.172 0.000 1.038 429 E N -0.077 120.107 120.200 -0.027 0.000 2.465 429 E HA 0.188 4.534 4.350 -0.007 0.000 0.260 429 E C 0.981 177.562 176.600 -0.031 0.000 0.980 429 E CA 1.087 57.464 56.400 -0.039 0.000 0.927 429 E CB -0.553 29.108 29.700 -0.065 0.000 0.934 429 E HN 0.744 nan 8.360 nan 0.000 0.459 430 G N 2.998 111.789 108.800 -0.015 0.000 2.284 430 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.216 430 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.216 430 G C 0.216 175.126 174.900 0.016 0.000 1.009 430 G CA 0.037 45.137 45.100 0.000 0.000 0.625 430 G HN 0.606 nan 8.290 nan 0.000 0.501 431 S N 0.666 116.375 115.700 0.016 0.000 2.558 431 S HA 0.380 4.846 4.470 -0.007 0.000 0.287 431 S C 0.199 174.837 174.600 0.064 0.000 1.321 431 S CA 0.811 59.042 58.200 0.051 0.000 1.048 431 S CB 1.428 64.668 63.200 0.067 0.000 0.844 431 S HN 0.783 nan 8.310 nan 0.000 0.512 432 Q N 1.509 121.347 119.800 0.063 0.000 2.337 432 Q HA 0.377 4.713 4.340 -0.007 0.000 0.266 432 Q C -0.372 175.674 176.000 0.076 0.000 1.023 432 Q CA -0.835 55.005 55.803 0.060 0.000 0.829 432 Q CB 1.085 29.840 28.738 0.028 0.000 1.306 432 Q HN 0.634 nan 8.270 nan 0.000 0.449 433 R N 2.355 122.924 120.500 0.115 0.000 2.594 433 R HA 0.398 4.734 4.340 -0.007 0.000 0.272 433 R C -0.656 175.740 176.300 0.160 0.000 1.074 433 R CA 0.006 56.199 56.100 0.155 0.000 1.105 433 R CB 0.629 31.040 30.300 0.185 0.000 1.008 433 R HN 0.543 nan 8.270 nan 0.000 0.472 434 V N 0.184 120.186 119.914 0.147 0.000 3.141 434 V HA 0.718 4.834 4.120 -0.007 0.000 0.312 434 V C 0.223 176.442 176.094 0.209 0.000 1.157 434 V CA -0.826 61.504 62.300 0.049 0.000 1.041 434 V CB 1.391 33.190 31.823 -0.040 0.000 1.071 434 V HN 0.858 nan 8.190 nan 0.000 0.441 435 G N 0.174 109.079 108.800 0.175 0.000 2.594 435 G HA2 0.527 4.483 3.960 -0.007 0.000 0.243 435 G HA3 0.527 4.483 3.960 -0.007 0.000 0.243 435 G C -1.024 173.947 174.900 0.118 0.000 1.229 435 G CA -0.105 45.143 45.100 0.247 0.000 0.843 435 G HN 1.362 nan 8.290 nan 0.000 0.578 436 L N 1.904 123.184 121.223 0.095 0.000 2.680 436 L HA 0.336 4.672 4.340 -0.007 0.000 0.260 436 L C -0.572 176.321 176.870 0.038 0.000 0.975 436 L CA -0.410 54.464 54.840 0.057 0.000 0.920 436 L CB 1.815 43.909 42.059 0.058 0.000 1.234 436 L HN 0.355 nan 8.230 nan 0.000 0.429 437 V N 3.486 123.419 119.914 0.030 0.000 2.465 437 V HA 0.802 4.917 4.120 -0.007 0.000 0.279 437 V C 0.870 176.973 176.094 0.015 0.000 1.045 437 V CA -0.129 62.184 62.300 0.023 0.000 0.938 437 V CB 1.201 33.039 31.823 0.026 0.000 0.986 437 V HN 0.850 nan 8.190 nan 0.000 0.467 438 A N 3.406 126.234 122.820 0.014 0.000 2.327 438 A HA 0.530 4.845 4.320 -0.007 0.000 0.283 438 A C 1.274 178.870 177.584 0.019 0.000 1.127 438 A CA 0.210 52.254 52.037 0.013 0.000 0.810 438 A CB 0.858 19.866 19.000 0.013 0.000 1.066 438 A HN 1.149 nan 8.150 nan 0.000 0.492 439 S N 0.898 116.611 115.700 0.022 0.000 2.461 439 S HA 0.062 4.528 4.470 -0.007 0.000 0.228 439 S C 0.547 175.163 174.600 0.028 0.000 1.005 439 S CA 0.875 59.093 58.200 0.031 0.000 0.942 439 S CB -0.358 62.869 63.200 0.045 0.000 0.776 439 S HN 0.984 nan 8.310 nan 0.000 0.514 440 Q N -0.648 119.166 119.800 0.023 0.000 2.522 440 Q HA 0.450 4.785 4.340 -0.007 0.000 0.285 440 Q C -1.631 174.380 176.000 0.019 0.000 0.982 440 Q CA -1.186 54.630 55.803 0.022 0.000 0.805 440 Q CB 0.844 29.595 28.738 0.022 0.000 1.457 440 Q HN -0.063 nan 8.270 nan 0.000 0.394 441 K N 1.361 121.773 120.400 0.019 0.000 2.527 441 K HA 0.083 4.399 4.320 -0.007 0.000 0.278 441 K C -0.602 176.008 176.600 0.017 0.000 0.981 441 K CA 0.959 57.257 56.287 0.019 0.000 1.009 441 K CB 0.077 32.589 32.500 0.020 0.000 0.895 441 K HN 0.836 nan 8.250 nan 0.000 0.493 442 N N -0.178 118.532 118.700 0.017 0.000 2.636 442 N HA 0.079 4.815 4.740 -0.007 0.000 0.261 442 N C -1.295 174.224 175.510 0.015 0.000 1.195 442 N CA -0.764 52.294 53.050 0.014 0.000 0.902 442 N CB 1.071 39.565 38.487 0.012 0.000 1.627 442 N HN 0.247 nan 8.380 nan 0.000 0.491 443 D N 0.940 121.345 120.400 0.008 0.000 2.413 443 D HA 0.147 4.783 4.640 -0.007 0.000 0.237 443 D C -0.130 176.174 176.300 0.008 0.000 1.171 443 D CA 0.226 54.229 54.000 0.005 0.000 0.839 443 D CB 0.173 40.968 40.800 -0.008 0.000 0.950 443 D HN 0.375 nan 8.370 nan 0.000 0.499 444 L N 0.689 121.923 121.223 0.019 0.000 2.334 444 L HA 0.303 4.638 4.340 -0.007 0.000 0.275 444 L C 0.302 177.206 176.870 0.058 0.000 1.036 444 L CA -0.665 54.192 54.840 0.030 0.000 0.807 444 L CB 1.577 43.649 42.059 0.022 0.000 1.231 444 L HN -0.239 nan 8.230 nan 0.000 0.438 445 D N 2.325 122.777 120.400 0.088 0.000 2.256 445 D HA 0.624 5.260 4.640 -0.007 0.000 0.240 445 D C -0.640 175.731 176.300 0.118 0.000 1.062 445 D CA -0.028 54.051 54.000 0.132 0.000 0.832 445 D CB 2.362 43.303 40.800 0.236 0.000 1.135 445 D HN 0.577 nan 8.370 nan 0.000 0.484 446 A N 1.590 124.469 122.820 0.099 0.000 2.572 446 A HA 0.715 5.031 4.320 -0.007 0.000 0.295 446 A C -1.438 176.200 177.584 0.090 0.000 1.072 446 A CA -0.727 51.368 52.037 0.097 0.000 0.691 446 A CB 2.211 21.254 19.000 0.072 0.000 1.291 446 A HN 0.351 nan 8.150 nan 0.000 0.404 447 V N 0.043 120.025 119.914 0.114 0.000 3.048 447 V HA 0.817 4.933 4.120 -0.007 0.000 0.303 447 V C -0.786 175.378 176.094 0.117 0.000 1.214 447 V CA 0.263 62.627 62.300 0.106 0.000 0.984 447 V CB 2.023 33.924 31.823 0.130 0.000 1.054 447 V HN 2.164 nan 8.190 nan 0.000 0.430 448 A N 5.713 128.593 122.820 0.101 0.000 2.365 448 A HA 1.026 5.342 4.320 -0.007 0.000 0.318 448 A C -1.667 175.965 177.584 0.079 0.000 1.091 448 A CA -0.542 51.545 52.037 0.083 0.000 0.763 448 A CB 1.638 20.682 19.000 0.074 0.000 1.248 448 A HN 0.926 nan 8.150 nan 0.000 0.442 449 L N 0.704 121.954 121.223 0.045 0.000 2.469 449 L HA 0.651 4.987 4.340 -0.007 0.000 0.256 449 L C -0.465 176.403 176.870 -0.003 0.000 1.006 449 L CA -0.165 54.711 54.840 0.060 0.000 0.832 449 L CB 2.131 44.268 42.059 0.130 0.000 1.421 449 L HN 0.755 nan 8.230 nan 0.000 0.410 450 M N 0.332 119.939 119.600 0.012 0.000 2.383 450 M HA 0.465 4.941 4.480 -0.007 0.000 0.325 450 M C -0.663 175.698 176.300 0.101 0.000 1.092 450 M CA -0.443 54.837 55.300 -0.033 0.000 0.961 450 M CB 1.771 34.322 32.600 -0.082 0.000 1.672 450 M HN 0.530 nan 8.290 nan 0.000 0.438 451 H N 1.902 120.913 119.070 -0.098 0.000 2.679 451 H HA 0.077 4.629 4.556 -0.007 0.000 0.369 451 H C -1.607 173.679 175.328 -0.069 0.000 1.178 451 H CA -1.739 54.270 56.048 -0.065 0.000 1.419 451 H CB 0.300 30.020 29.762 -0.071 0.000 1.458 451 H HN 0.436 nan 8.280 nan 0.000 0.605 452 P HA -0.202 nan 4.420 nan 0.000 0.218 452 P C 0.890 178.188 177.300 -0.002 0.000 1.146 452 P CA 1.540 64.654 63.100 0.022 0.000 0.813 452 P CB 0.065 31.772 31.700 0.011 0.000 0.778 453 D N -2.112 118.285 120.400 -0.004 0.000 2.355 453 D HA 0.050 4.686 4.640 -0.007 0.000 0.218 453 D C 1.493 177.708 176.300 -0.142 0.000 1.004 453 D CA 0.907 54.864 54.000 -0.071 0.000 0.880 453 D CB -0.688 40.062 40.800 -0.083 0.000 0.911 453 D HN 0.255 nan 8.370 nan 0.000 0.528 454 G N -0.100 108.619 108.800 -0.136 0.000 2.238 454 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.217 454 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.217 454 G C 0.407 175.139 174.900 -0.280 0.000 0.996 454 G CA 0.274 45.268 45.100 -0.177 0.000 0.632 454 G HN 0.837 nan 8.290 nan 0.000 0.503 455 S N 0.462 115.916 115.700 -0.411 0.000 2.603 455 S HA 0.798 5.264 4.470 -0.007 0.000 0.268 455 S C 0.453 174.658 174.600 -0.659 0.000 1.317 455 S CA 0.723 58.574 58.200 -0.583 0.000 1.012 455 S CB 1.871 64.635 63.200 -0.727 0.000 0.926 455 S HN 1.926 nan 8.310 nan 0.000 0.539 456 A N 0.951 123.251 122.820 -0.867 0.000 2.306 456 A HA 0.772 5.088 4.320 -0.007 0.000 0.330 456 A C -0.378 176.694 177.584 -0.853 0.000 1.146 456 A CA -0.768 50.670 52.037 -0.998 0.000 0.827 456 A CB 1.155 19.160 19.000 -1.659 0.000 1.178 456 A HN 1.675 nan 8.150 nan 0.000 0.490 457 V N 2.378 121.996 119.914 -0.493 0.000 2.733 457 V HA 0.679 4.794 4.120 -0.007 0.000 0.306 457 V C -1.493 174.571 176.094 -0.051 0.000 1.084 457 V CA -0.359 61.836 62.300 -0.175 0.000 0.905 457 V CB 1.825 33.711 31.823 0.106 0.000 1.010 457 V HN 0.820 nan 8.190 nan 0.000 0.424 458 V N 6.792 126.765 119.914 0.098 0.000 2.577 458 V HA 0.562 4.678 4.120 -0.007 0.000 0.303 458 V C -0.399 175.811 176.094 0.193 0.000 1.042 458 V CA -0.531 61.877 62.300 0.181 0.000 0.872 458 V CB 2.150 34.135 31.823 0.270 0.000 0.998 458 V HN 0.773 nan 8.190 nan 0.000 0.423 459 V N 5.489 125.465 119.914 0.103 0.000 2.472 459 V HA 0.620 4.735 4.120 -0.007 0.000 0.290 459 V C -0.266 175.879 176.094 0.085 0.000 1.037 459 V CA -0.573 61.724 62.300 -0.005 0.000 0.908 459 V CB 1.811 33.461 31.823 -0.289 0.000 0.985 459 V HN 0.581 nan 8.190 nan 0.000 0.454 460 V N 5.623 125.589 119.914 0.086 0.000 2.588 460 V HA 0.540 4.656 4.120 -0.007 0.000 0.304 460 V C -0.653 175.449 176.094 0.013 0.000 1.042 460 V CA -0.568 61.788 62.300 0.093 0.000 0.877 460 V CB 1.817 33.739 31.823 0.164 0.000 0.996 460 V HN 0.720 nan 8.190 nan 0.000 0.425 461 L N 4.289 125.541 121.223 0.049 0.000 2.346 461 L HA 0.729 5.065 4.340 -0.007 0.000 0.276 461 L C -0.608 176.295 176.870 0.056 0.000 1.006 461 L CA -0.011 54.864 54.840 0.057 0.000 0.817 461 L CB 1.900 44.047 42.059 0.147 0.000 1.272 461 L HN 0.641 nan 8.230 nan 0.000 0.421 462 N N 3.572 122.307 118.700 0.057 0.000 2.518 462 N HA 0.391 5.127 4.740 -0.007 0.000 0.254 462 N C -0.278 175.282 175.510 0.082 0.000 0.979 462 N CA -0.350 52.717 53.050 0.028 0.000 0.930 462 N CB 1.126 39.588 38.487 -0.041 0.000 1.152 462 N HN 0.722 nan 8.380 nan 0.000 0.505 463 R N 0.713 121.248 120.500 0.058 0.000 2.427 463 R HA 0.155 4.491 4.340 -0.007 0.000 0.262 463 R C 0.408 176.718 176.300 0.016 0.000 0.943 463 R CA -0.187 55.992 56.100 0.133 0.000 1.081 463 R CB 0.233 30.586 30.300 0.088 0.000 1.166 463 R HN 0.571 nan 8.270 nan 0.000 0.534 464 S N -0.662 114.935 115.700 -0.171 0.000 2.713 464 S HA 0.148 4.614 4.470 -0.007 0.000 0.283 464 S C 1.257 175.434 174.600 -0.704 0.000 1.161 464 S CA -0.459 57.581 58.200 -0.267 0.000 0.999 464 S CB 1.831 64.944 63.200 -0.145 0.000 1.039 464 S HN 0.114 nan 8.310 nan 0.000 0.548 465 S N 0.044 115.417 115.700 -0.546 0.000 2.461 465 S HA 0.048 4.514 4.470 -0.007 0.000 0.228 465 S C 0.389 174.830 174.600 -0.265 0.000 1.005 465 S CA -0.073 57.815 58.200 -0.519 0.000 0.942 465 S CB -0.802 62.351 63.200 -0.079 0.000 0.776 465 S HN 0.850 nan 8.310 nan 0.000 0.514 466 K N 1.554 121.842 120.400 -0.186 0.000 2.143 466 K HA 0.503 4.819 4.320 -0.007 0.000 0.272 466 K C -1.365 175.179 176.600 -0.093 0.000 1.001 466 K CA -0.831 55.395 56.287 -0.100 0.000 0.915 466 K CB 0.404 32.870 32.500 -0.058 0.000 1.047 466 K HN -0.133 nan 8.250 nan 0.000 0.458 467 D N 1.430 121.798 120.400 -0.054 0.000 2.414 467 D HA 0.136 4.771 4.640 -0.007 0.000 0.242 467 D C -0.721 175.567 176.300 -0.021 0.000 1.129 467 D CA -0.098 53.883 54.000 -0.031 0.000 0.885 467 D CB 0.988 41.785 40.800 -0.006 0.000 1.198 467 D HN 0.227 nan 8.370 nan 0.000 0.437 468 V N 4.029 123.935 119.914 -0.013 0.000 2.462 468 V HA 0.291 4.407 4.120 -0.007 0.000 0.288 468 V C -2.371 173.727 176.094 0.007 0.000 1.020 468 V CA -1.616 60.679 62.300 -0.007 0.000 0.857 468 V CB 1.848 33.661 31.823 -0.016 0.000 1.013 468 V HN 0.414 nan 8.190 nan 0.000 0.431 469 P HA 0.536 nan 4.420 nan 0.000 0.275 469 P C -0.973 176.329 177.300 0.002 0.000 1.227 469 P CA -0.226 62.884 63.100 0.018 0.000 0.781 469 P CB 0.977 32.691 31.700 0.022 0.000 0.906 470 L N -0.064 121.147 121.223 -0.019 0.000 2.582 470 L HA 0.797 5.133 4.340 -0.007 0.000 0.257 470 L C -1.289 175.505 176.870 -0.126 0.000 0.974 470 L CA -0.312 54.493 54.840 -0.059 0.000 0.851 470 L CB 1.939 43.965 42.059 -0.056 0.000 1.424 470 L HN 0.140 nan 8.230 nan 0.000 0.412 471 T N 2.565 117.009 114.554 -0.184 0.000 2.876 471 T HA 0.731 5.077 4.350 -0.007 0.000 0.289 471 T C -0.484 174.057 174.700 -0.264 0.000 1.014 471 T CA -0.210 61.727 62.100 -0.271 0.000 0.986 471 T CB 1.503 70.087 68.868 -0.473 0.000 1.021 471 T HN 0.574 nan 8.240 nan 0.000 0.458 472 I N 2.315 122.678 120.570 -0.344 0.000 2.362 472 I HA 0.418 4.584 4.170 -0.007 0.000 0.289 472 I C 0.115 175.985 176.117 -0.411 0.000 0.994 472 I CA -0.807 60.284 61.300 -0.348 0.000 1.158 472 I CB 1.636 39.367 38.000 -0.448 0.000 1.315 472 I HN 0.323 nan 8.210 nan 0.000 0.451 473 K N 5.046 125.225 120.400 -0.368 0.000 2.211 473 K HA 0.244 4.560 4.320 -0.007 0.000 0.275 473 K C -1.134 175.235 176.600 -0.384 0.000 1.024 473 K CA -0.435 55.490 56.287 -0.602 0.000 0.887 473 K CB 0.994 33.160 32.500 -0.556 0.000 1.084 473 K HN 0.479 nan 8.250 nan 0.000 0.463 474 D N 6.353 126.507 120.400 -0.410 0.000 2.440 474 D HA 0.225 4.861 4.640 -0.007 0.000 0.239 474 D C -1.725 174.466 176.300 -0.182 0.000 1.084 474 D CA -2.493 51.421 54.000 -0.143 0.000 0.843 474 D CB 1.849 42.707 40.800 0.096 0.000 1.097 474 D HN 0.288 nan 8.370 nan 0.000 0.531 475 P HA -0.128 nan 4.420 nan 0.000 0.218 475 P C 1.141 178.418 177.300 -0.040 0.000 1.148 475 P CA 0.843 63.885 63.100 -0.097 0.000 0.822 475 P CB 0.184 31.852 31.700 -0.054 0.000 0.784 476 A N -0.136 122.684 122.820 0.000 0.000 1.978 476 A HA -0.135 4.181 4.320 -0.007 0.000 0.220 476 A C 2.128 179.732 177.584 0.033 0.000 1.170 476 A CA 2.785 54.840 52.037 0.030 0.000 0.636 476 A CB -1.172 17.864 19.000 0.061 0.000 0.810 476 A HN 0.250 nan 8.150 nan 0.000 0.448 477 V N -6.214 113.705 119.914 0.008 0.000 3.368 477 V HA 0.626 4.742 4.120 -0.007 0.000 0.255 477 V C 1.099 177.159 176.094 -0.056 0.000 1.466 477 V CA 0.587 62.890 62.300 0.005 0.000 1.095 477 V CB -0.593 31.267 31.823 0.061 0.000 0.899 477 V HN 1.566 nan 8.190 nan 0.000 0.440 478 G N 0.771 109.469 108.800 -0.170 0.000 2.255 478 G HA2 0.122 4.078 3.960 -0.007 0.000 0.216 478 G HA3 0.122 4.078 3.960 -0.007 0.000 0.216 478 G C -1.444 173.191 174.900 -0.443 0.000 1.307 478 G CA -0.335 44.670 45.100 -0.158 0.000 1.162 478 G HN 0.280 nan 8.290 nan 0.000 0.494 479 F N 1.276 121.129 119.950 -0.162 0.000 2.482 479 F HA 0.712 5.235 4.527 -0.007 0.000 0.331 479 F C 0.560 176.191 175.800 -0.281 0.000 1.115 479 F CA -0.832 57.030 58.000 -0.229 0.000 0.955 479 F CB 1.901 40.807 39.000 -0.156 0.000 1.136 479 F HN 0.383 nan 8.300 nan 0.000 0.452 480 L N 2.503 123.529 121.223 -0.327 0.000 2.272 480 L HA 0.588 4.924 4.340 -0.007 0.000 0.289 480 L C -0.511 176.141 176.870 -0.362 0.000 1.032 480 L CA -0.601 53.952 54.840 -0.477 0.000 0.810 480 L CB 1.336 42.755 42.059 -1.068 0.000 1.205 480 L HN 0.598 nan 8.230 nan 0.000 0.422 481 E N 1.571 121.671 120.200 -0.167 0.000 2.183 481 E HA 0.672 5.018 4.350 -0.007 0.000 0.271 481 E C -0.644 175.932 176.600 -0.041 0.000 0.919 481 E CA -0.221 56.120 56.400 -0.098 0.000 0.781 481 E CB 2.454 32.155 29.700 0.003 0.000 1.140 481 E HN 0.616 nan 8.360 nan 0.000 0.402 482 T N 1.847 116.376 114.554 -0.041 0.000 2.700 482 T HA 0.507 4.853 4.350 -0.007 0.000 0.307 482 T C -1.705 173.038 174.700 0.072 0.000 1.580 482 T CA -0.530 61.599 62.100 0.049 0.000 0.992 482 T CB 0.627 69.507 68.868 0.020 0.000 1.577 482 T HN 0.349 nan 8.240 nan 0.000 0.496 483 I N 1.501 122.160 120.570 0.148 0.000 2.740 483 I HA 0.559 4.725 4.170 -0.007 0.000 0.303 483 I C -0.117 176.113 176.117 0.187 0.000 1.044 483 I CA -1.007 60.367 61.300 0.124 0.000 1.064 483 I CB 2.214 40.277 38.000 0.104 0.000 1.249 483 I HN 0.487 nan 8.210 nan 0.000 0.433 484 S N 5.457 121.201 115.700 0.072 0.000 2.474 484 S HA 0.454 4.920 4.470 -0.007 0.000 0.320 484 S C -2.452 172.119 174.600 -0.048 0.000 1.067 484 S CA -1.573 56.598 58.200 -0.049 0.000 1.127 484 S CB 0.373 63.530 63.200 -0.072 0.000 0.971 484 S HN 0.214 nan 8.310 nan 0.000 0.472 485 P HA 0.129 nan 4.420 nan 0.000 0.267 485 P C 0.378 177.645 177.300 -0.054 0.000 1.200 485 P CA 0.041 63.134 63.100 -0.011 0.000 0.772 485 P CB 0.314 32.035 31.700 0.035 0.000 0.855 486 G N 2.094 110.842 108.800 -0.087 0.000 2.391 486 G HA2 -0.043 3.912 3.960 -0.007 0.000 0.234 486 G HA3 -0.043 3.912 3.960 -0.007 0.000 0.234 486 G C -0.608 174.228 174.900 -0.107 0.000 1.284 486 G CA -0.138 44.824 45.100 -0.229 0.000 0.873 486 G HN 0.615 nan 8.290 nan 0.000 0.549 487 Y N -0.346 120.019 120.300 0.108 0.000 3.027 487 Y HA -0.247 4.299 4.550 -0.007 0.000 0.195 487 Y C 1.213 177.219 175.900 0.177 0.000 1.381 487 Y CA 0.473 58.707 58.100 0.223 0.000 1.015 487 Y CB -1.925 36.544 38.460 0.015 0.000 1.329 487 Y HN 0.935 nan 8.280 nan 0.000 0.462 488 S N -0.135 115.751 115.700 0.309 0.000 2.627 488 S HA 0.900 5.366 4.470 -0.007 0.000 0.283 488 S C -0.778 173.923 174.600 0.167 0.000 1.127 488 S CA -0.929 57.408 58.200 0.227 0.000 0.863 488 S CB 3.364 66.541 63.200 -0.038 0.000 1.121 488 S HN 0.448 nan 8.310 nan 0.000 0.479 489 I N 0.721 121.317 120.570 0.044 0.000 2.619 489 I HA 0.550 4.715 4.170 -0.007 0.000 0.292 489 I C -1.614 174.342 176.117 -0.269 0.000 1.100 489 I CA -0.581 60.580 61.300 -0.232 0.000 1.043 489 I CB 1.839 39.573 38.000 -0.443 0.000 1.239 489 I HN 0.939 nan 8.210 nan 0.000 0.420 490 H N 3.928 122.813 119.070 -0.308 0.000 2.690 490 H HA 0.506 5.057 4.556 -0.007 0.000 0.368 490 H C -1.085 174.074 175.328 -0.281 0.000 1.150 490 H CA -0.983 54.893 56.048 -0.287 0.000 1.174 490 H CB 2.402 31.956 29.762 -0.347 0.000 1.684 490 H HN 0.401 nan 8.280 nan 0.000 0.538 491 T N 2.517 117.022 114.554 -0.082 0.000 2.812 491 T HA 0.267 4.613 4.350 -0.007 0.000 0.282 491 T C -1.115 173.411 174.700 -0.291 0.000 0.990 491 T CA -0.697 61.321 62.100 -0.136 0.000 0.960 491 T CB 0.394 69.159 68.868 -0.172 0.000 0.948 491 T HN 0.302 nan 8.240 nan 0.000 0.438 492 Y N 2.530 122.880 120.300 0.082 0.000 2.341 492 Y HA 0.644 5.190 4.550 -0.007 0.000 0.337 492 Y C -0.083 175.936 175.900 0.199 0.000 1.014 492 Y CA -1.169 57.042 58.100 0.185 0.000 1.111 492 Y CB 0.973 39.567 38.460 0.223 0.000 1.194 492 Y HN 0.407 nan 8.280 nan 0.000 0.462 493 L N 3.692 125.147 121.223 0.387 0.000 2.346 493 L HA 0.634 4.970 4.340 -0.007 0.000 0.276 493 L C -1.153 176.031 176.870 0.524 0.000 1.006 493 L CA -0.707 54.276 54.840 0.239 0.000 0.817 493 L CB 1.460 43.607 42.059 0.146 0.000 1.272 493 L HN 0.782 nan 8.230 nan 0.000 0.421 494 W N 0.413 121.804 121.300 0.152 0.000 3.296 494 W HA 0.566 5.222 4.660 -0.007 0.000 0.314 494 W C -1.052 175.592 176.519 0.208 0.000 1.238 494 W CA -0.868 56.603 57.345 0.212 0.000 1.193 494 W CB 0.330 29.904 29.460 0.191 0.000 1.383 494 W HN 0.277 nan 8.180 nan 0.000 0.545 495 H N 1.850 121.089 119.070 0.281 0.000 2.707 495 H HA 0.374 4.925 4.556 -0.007 0.000 0.359 495 H C 1.022 176.487 175.328 0.228 0.000 1.113 495 H CA 0.031 56.163 56.048 0.140 0.000 1.422 495 H CB 1.444 31.304 29.762 0.162 0.000 1.443 495 H HN 0.524 nan 8.280 nan 0.000 0.591 496 R N 0.691 121.263 120.500 0.120 0.000 2.250 496 R HA 0.077 4.412 4.340 -0.007 0.000 0.194 496 R C -0.151 176.221 176.300 0.121 0.000 0.927 496 R CA 0.217 56.410 56.100 0.156 0.000 1.052 496 R CB 0.619 30.935 30.300 0.027 0.000 1.055 496 R HN 0.714 nan 8.270 nan 0.000 0.537 497 Q N 0.000 119.850 119.800 0.084 0.000 2.315 497 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 497 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 497 Q CB 0.000 28.752 28.738 0.022 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481