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 3gxi_1_A 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 0.000 177.548 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 R N 1.090 121.520 120.500 -0.117 0.000 2.480 2 R HA 0.524 4.861 4.340 -0.005 0.000 0.306 2 R C -3.010 173.250 176.300 -0.068 0.000 0.958 2 R CA -1.846 54.178 56.100 -0.126 0.000 0.861 2 R CB 2.186 32.262 30.300 -0.373 0.000 1.171 2 R HN 0.371 nan 8.270 nan 0.000 0.445 3 P HA 0.080 nan 4.420 nan 0.000 0.276 3 P C 0.098 177.463 177.300 0.108 0.000 1.252 3 P CA -0.562 62.565 63.100 0.044 0.000 0.802 3 P CB 0.804 32.533 31.700 0.047 0.000 1.035 4 c N 3.101 121.723 118.600 0.036 0.000 2.634 4 c HA 0.160 4.726 4.570 -0.005 0.000 0.418 4 c C 0.618 174.729 174.090 0.034 0.000 1.373 4 c CA -0.457 55.897 56.329 0.041 0.000 1.756 4 c CB -1.874 40.611 42.510 -0.042 0.000 2.589 4 c HN 0.275 nan 8.230 nan 0.000 0.602 5 I N 9.370 129.956 120.570 0.026 0.000 2.281 5 I HA 0.294 4.461 4.170 -0.005 0.000 0.293 5 I C -1.650 174.456 176.117 -0.018 0.000 1.085 5 I CA -2.283 58.976 61.300 -0.068 0.000 1.257 5 I CB 0.566 38.446 38.000 -0.201 0.000 1.430 5 I HN 0.582 nan 8.210 nan 0.000 0.489 6 P HA 0.324 nan 4.420 nan 0.000 0.278 6 P C -0.719 176.579 177.300 -0.003 0.000 1.238 6 P CA -0.594 62.510 63.100 0.006 0.000 0.794 6 P CB 1.784 33.477 31.700 -0.012 0.000 0.955 7 K N 0.849 121.265 120.400 0.027 0.000 2.501 7 K HA 0.439 4.756 4.320 -0.005 0.000 0.252 7 K C -1.074 175.491 176.600 -0.060 0.000 0.934 7 K CA -0.562 55.687 56.287 -0.064 0.000 0.797 7 K CB 1.869 34.333 32.500 -0.060 0.000 1.270 7 K HN 0.366 nan 8.250 nan 0.000 0.431 8 S N 2.713 118.301 115.700 -0.187 0.000 2.565 8 S HA 0.548 5.015 4.470 -0.005 0.000 0.290 8 S C -0.572 173.814 174.600 -0.357 0.000 1.150 8 S CA -0.510 57.621 58.200 -0.116 0.000 1.058 8 S CB 0.369 63.512 63.200 -0.094 0.000 1.032 8 S HN 0.526 nan 8.310 nan 0.000 0.510 9 F N 2.147 122.074 119.950 -0.038 0.000 2.764 9 F HA 0.393 4.917 4.527 -0.005 0.000 0.310 9 F C 1.526 177.202 175.800 -0.207 0.000 1.124 9 F CA 0.094 58.053 58.000 -0.068 0.000 1.252 9 F CB 0.761 39.766 39.000 0.008 0.000 1.010 9 F HN 0.895 nan 8.300 nan 0.000 0.518 10 G N -0.670 108.067 108.800 -0.105 0.000 2.157 10 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.248 10 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.248 10 G C 0.001 174.684 174.900 -0.361 0.000 0.979 10 G CA -0.205 44.738 45.100 -0.261 0.000 0.650 10 G HN 0.374 nan 8.290 nan 0.000 0.529 11 Y N 0.322 120.671 120.300 0.081 0.000 2.612 11 Y HA 0.486 5.033 4.550 -0.005 0.000 0.334 11 Y C 2.161 178.095 175.900 0.057 0.000 1.227 11 Y CA 0.061 58.204 58.100 0.072 0.000 1.356 11 Y CB 0.697 39.209 38.460 0.085 0.000 1.534 11 Y HN 0.204 nan 8.280 nan 0.000 0.576 12 S N -1.353 114.496 115.700 0.249 0.000 2.453 12 S HA -0.001 4.466 4.470 -0.005 0.000 0.231 12 S C 0.706 175.359 174.600 0.088 0.000 1.005 12 S CA 0.919 59.187 58.200 0.113 0.000 0.949 12 S CB -0.116 63.133 63.200 0.082 0.000 0.774 12 S HN 0.440 nan 8.310 nan 0.000 0.510 13 S N -0.548 115.259 115.700 0.178 0.000 2.911 13 S HA 0.725 5.192 4.470 -0.005 0.000 0.319 13 S C -0.830 173.877 174.600 0.179 0.000 1.154 13 S CA -0.239 58.053 58.200 0.154 0.000 0.857 13 S CB 1.252 64.621 63.200 0.282 0.000 1.279 13 S HN 0.730 nan 8.310 nan 0.000 0.593 14 V N 0.778 120.792 119.914 0.166 0.000 2.850 14 V HA 0.939 5.056 4.120 -0.005 0.000 0.315 14 V C 0.111 176.334 176.094 0.215 0.000 1.064 14 V CA -0.595 61.801 62.300 0.160 0.000 0.979 14 V CB 1.022 32.894 31.823 0.082 0.000 1.039 14 V HN 0.822 nan 8.190 nan 0.000 0.452 15 V N -0.272 119.779 119.914 0.228 0.000 2.973 15 V HA 0.688 4.805 4.120 -0.005 0.000 0.314 15 V C 0.097 176.323 176.094 0.221 0.000 1.066 15 V CA -0.520 61.931 62.300 0.250 0.000 1.021 15 V CB 1.226 33.194 31.823 0.241 0.000 1.076 15 V HN 1.099 nan 8.190 nan 0.000 0.462 16 c N 2.288 121.030 118.600 0.236 0.000 2.303 16 c HA 0.683 5.250 4.570 -0.005 0.000 0.326 16 c C 0.248 174.413 174.090 0.126 0.000 1.285 16 c CA -0.649 55.774 56.329 0.158 0.000 1.675 16 c CB 0.220 42.828 42.510 0.163 0.000 2.289 16 c HN 0.754 nan 8.230 nan 0.000 0.512 17 V N 3.065 123.032 119.914 0.089 0.000 2.432 17 V HA 0.374 4.491 4.120 -0.005 0.000 0.275 17 V C 0.219 176.199 176.094 -0.189 0.000 1.043 17 V CA -0.069 62.243 62.300 0.019 0.000 0.925 17 V CB 0.612 32.488 31.823 0.088 0.000 0.985 17 V HN 1.078 nan 8.190 nan 0.000 0.466 18 c N 5.270 123.553 118.600 -0.528 0.000 2.667 18 c HA 0.856 5.423 4.570 -0.005 0.000 0.323 18 c C 0.187 173.877 174.090 -0.667 0.000 1.214 18 c CA -0.639 55.263 56.329 -0.711 0.000 1.721 18 c CB 1.629 43.205 42.510 -1.556 0.000 2.275 18 c HN 1.097 nan 8.230 nan 0.000 0.491 19 N N 0.103 118.606 118.700 -0.328 0.000 3.587 19 N HA 0.469 5.205 4.740 -0.005 0.000 0.339 19 N C 0.249 175.764 175.510 0.009 0.000 1.636 19 N CA -0.055 52.915 53.050 -0.134 0.000 0.788 19 N CB 0.084 38.517 38.487 -0.090 0.000 2.205 19 N HN 0.493 nan 8.380 nan 0.000 0.600 20 A N -1.049 121.792 122.820 0.036 0.000 2.015 20 A HA 0.010 4.327 4.320 -0.005 0.000 0.219 20 A C 1.460 179.074 177.584 0.051 0.000 1.163 20 A CA 2.468 54.540 52.037 0.058 0.000 0.646 20 A CB -1.227 17.799 19.000 0.042 0.000 0.806 20 A HN 0.885 nan 8.150 nan 0.000 0.448 21 T N -6.216 108.368 114.554 0.051 0.000 3.003 21 T HA 0.366 4.713 4.350 -0.005 0.000 0.261 21 T C -0.120 174.632 174.700 0.086 0.000 1.003 21 T CA -0.122 62.011 62.100 0.056 0.000 0.917 21 T CB -0.138 68.763 68.868 0.056 0.000 1.084 21 T HN 0.289 nan 8.240 nan 0.000 0.522 22 Y N 0.226 120.492 120.300 -0.057 0.000 2.433 22 Y HA 0.580 5.127 4.550 -0.005 0.000 0.337 22 Y C -1.501 174.325 175.900 -0.124 0.000 1.026 22 Y CA -1.406 56.647 58.100 -0.077 0.000 1.037 22 Y CB 1.848 40.258 38.460 -0.084 0.000 1.245 22 Y HN 0.309 nan 8.280 nan 0.000 0.443 23 c N 6.780 125.126 118.600 -0.423 0.000 2.985 23 c HA 0.359 4.926 4.570 -0.005 0.000 0.332 23 c C -1.307 172.546 174.090 -0.395 0.000 1.164 23 c CA -0.837 55.338 56.329 -0.257 0.000 1.347 23 c CB 0.777 43.209 42.510 -0.128 0.000 1.764 23 c HN 0.943 nan 8.230 nan 0.000 0.489 24 D N 3.142 123.436 120.400 -0.177 0.000 2.443 24 D HA 0.378 5.015 4.640 -0.005 0.000 0.239 24 D C -0.132 176.032 176.300 -0.227 0.000 1.136 24 D CA 0.474 54.373 54.000 -0.169 0.000 0.879 24 D CB 0.993 41.771 40.800 -0.037 0.000 1.195 24 D HN 0.839 nan 8.370 nan 0.000 0.443 25 S N 0.058 115.577 115.700 -0.302 0.000 2.643 25 S HA 0.650 5.116 4.470 -0.005 0.000 0.270 25 S C -1.076 173.290 174.600 -0.391 0.000 1.166 25 S CA -1.078 56.950 58.200 -0.288 0.000 0.815 25 S CB 0.859 63.981 63.200 -0.130 0.000 1.139 25 S HN 0.394 nan 8.310 nan 0.000 0.472 26 F N 0.934 120.908 119.950 0.039 0.000 2.470 26 F HA 0.526 5.050 4.527 -0.005 0.000 0.329 26 F C 0.584 176.401 175.800 0.027 0.000 1.072 26 F CA -0.701 57.332 58.000 0.054 0.000 0.989 26 F CB 0.926 39.961 39.000 0.059 0.000 1.193 26 F HN 0.489 nan 8.300 nan 0.000 0.481 27 D N 1.792 122.338 120.400 0.242 0.000 2.357 27 D HA 0.198 4.835 4.640 -0.005 0.000 0.242 27 D C -2.271 174.096 176.300 0.112 0.000 1.153 27 D CA -1.160 52.915 54.000 0.124 0.000 0.918 27 D CB 0.372 41.218 40.800 0.078 0.000 1.181 27 D HN 0.081 nan 8.370 nan 0.000 0.435 28 P HA 0.064 nan 4.420 nan 0.000 0.266 28 P C -2.433 174.863 177.300 -0.006 0.000 1.186 28 P CA -0.557 62.564 63.100 0.036 0.000 0.767 28 P CB -0.301 31.417 31.700 0.029 0.000 0.820 29 P HA 0.128 nan 4.420 nan 0.000 0.267 29 P C -0.781 176.383 177.300 -0.226 0.000 1.205 29 P CA 0.626 63.638 63.100 -0.146 0.000 0.765 29 P CB 0.382 32.118 31.700 0.060 0.000 0.828 30 T N 3.309 117.543 114.554 -0.534 0.000 3.237 30 T HA 0.513 4.860 4.350 -0.005 0.000 0.319 30 T C -1.064 173.310 174.700 -0.544 0.000 1.037 30 T CA -0.219 61.685 62.100 -0.328 0.000 1.048 30 T CB 0.280 69.058 68.868 -0.150 0.000 1.081 30 T HN 0.001 nan 8.240 nan 0.000 0.455 31 F N 3.626 123.626 119.950 0.084 0.000 2.532 31 F HA 0.634 5.158 4.527 -0.005 0.000 0.321 31 F C -1.749 173.985 175.800 -0.110 0.000 1.089 31 F CA -2.071 55.941 58.000 0.021 0.000 0.926 31 F CB 1.188 40.242 39.000 0.089 0.000 1.168 31 F HN 0.314 nan 8.300 nan 0.000 0.459 32 P HA 0.395 nan 4.420 nan 0.000 0.277 32 P C -0.846 176.323 177.300 -0.217 0.000 1.271 32 P CA -0.505 62.544 63.100 -0.084 0.000 0.795 32 P CB 0.616 32.280 31.700 -0.059 0.000 1.101 33 A N 0.598 123.368 122.820 -0.083 0.000 2.466 33 A HA 0.158 4.475 4.320 -0.005 0.000 0.238 33 A C 0.315 177.907 177.584 0.013 0.000 1.074 33 A CA -0.414 51.616 52.037 -0.012 0.000 0.774 33 A CB -0.577 18.438 19.000 0.025 0.000 1.015 33 A HN 0.639 nan 8.150 nan 0.000 0.498 34 L N 1.710 122.999 121.223 0.111 0.000 2.678 34 L HA 0.302 4.639 4.340 -0.005 0.000 0.285 34 L C 1.335 178.254 176.870 0.080 0.000 1.233 34 L CA 2.340 57.263 54.840 0.139 0.000 0.920 34 L CB -0.302 41.841 42.059 0.140 0.000 1.176 34 L HN 1.709 nan 8.230 nan 0.000 0.495 35 G N 1.970 110.815 108.800 0.076 0.000 2.194 35 G HA2 -0.219 3.737 3.960 -0.005 0.000 0.236 35 G HA3 -0.219 3.737 3.960 -0.005 0.000 0.236 35 G C 0.363 175.281 174.900 0.028 0.000 0.987 35 G CA 0.117 45.239 45.100 0.036 0.000 0.635 35 G HN 0.889 nan 8.290 nan 0.000 0.520 36 T N 0.957 115.532 114.554 0.034 0.000 2.887 36 T HA 0.675 5.022 4.350 -0.005 0.000 0.288 36 T C -0.480 174.277 174.700 0.095 0.000 1.021 36 T CA -0.043 62.050 62.100 -0.012 0.000 1.000 36 T CB 1.857 70.680 68.868 -0.075 0.000 1.034 36 T HN 0.953 nan 8.240 nan 0.000 0.467 37 F N -0.389 119.588 119.950 0.044 0.000 2.556 37 F HA 0.889 5.413 4.527 -0.005 0.000 0.327 37 F C -0.316 175.558 175.800 0.123 0.000 1.059 37 F CA -1.073 57.010 58.000 0.139 0.000 0.953 37 F CB 1.239 40.316 39.000 0.128 0.000 1.227 37 F HN 0.360 nan 8.300 nan 0.000 0.478 38 S N 1.903 117.823 115.700 0.367 0.000 2.472 38 S HA 0.578 5.044 4.470 -0.005 0.000 0.303 38 S C -0.960 173.827 174.600 0.312 0.000 1.099 38 S CA -0.841 57.472 58.200 0.188 0.000 1.077 38 S CB 1.307 64.687 63.200 0.300 0.000 1.031 38 S HN 0.748 nan 8.310 nan 0.000 0.487 39 R N 2.404 122.929 120.500 0.041 0.000 2.513 39 R HA 0.401 4.737 4.340 -0.005 0.000 0.301 39 R C -1.987 174.079 176.300 -0.390 0.000 0.968 39 R CA -0.431 55.565 56.100 -0.172 0.000 0.872 39 R CB 0.857 31.090 30.300 -0.112 0.000 1.177 39 R HN 0.640 nan 8.270 nan 0.000 0.444 40 Y N 1.792 121.916 120.300 -0.293 0.000 2.341 40 Y HA 0.306 4.853 4.550 -0.005 0.000 0.337 40 Y C 0.021 175.893 175.900 -0.046 0.000 1.014 40 Y CA -0.470 57.535 58.100 -0.158 0.000 1.111 40 Y CB 1.881 40.203 38.460 -0.230 0.000 1.194 40 Y HN 0.541 nan 8.280 nan 0.000 0.462 41 E N 1.952 122.247 120.200 0.159 0.000 2.256 41 E HA 0.625 4.971 4.350 -0.005 0.000 0.268 41 E C -1.493 175.315 176.600 0.347 0.000 0.877 41 E CA -0.547 55.972 56.400 0.198 0.000 0.757 41 E CB 1.228 30.885 29.700 -0.071 0.000 1.183 41 E HN 0.595 nan 8.360 nan 0.000 0.418 42 S N 2.037 117.995 115.700 0.431 0.000 2.513 42 S HA 0.620 5.086 4.470 -0.005 0.000 0.299 42 S C -0.835 173.977 174.600 0.354 0.000 1.087 42 S CA -0.748 57.694 58.200 0.403 0.000 1.012 42 S CB 1.792 65.317 63.200 0.540 0.000 1.044 42 S HN 0.644 nan 8.310 nan 0.000 0.485 43 T N -1.124 113.502 114.554 0.121 0.000 2.900 43 T HA 0.494 4.841 4.350 -0.005 0.000 0.295 43 T C 0.687 174.829 174.700 -0.929 0.000 1.044 43 T CA -0.972 60.977 62.100 -0.252 0.000 0.995 43 T CB 1.727 70.530 68.868 -0.109 0.000 1.072 43 T HN 0.473 nan 8.240 nan 0.000 0.473 44 R N 1.263 120.802 120.500 -1.601 0.000 2.117 44 R HA -0.141 4.195 4.340 -0.005 0.000 0.243 44 R C 2.323 178.296 176.300 -0.546 0.000 1.143 44 R CA 2.304 57.542 56.100 -1.437 0.000 0.968 44 R CB -0.640 28.896 30.300 -1.273 0.000 0.863 44 R HN 0.818 nan 8.270 nan 0.000 0.444 45 S N -1.887 113.599 115.700 -0.356 0.000 2.507 45 S HA 0.043 4.510 4.470 -0.005 0.000 0.235 45 S C 1.310 175.833 174.600 -0.127 0.000 0.988 45 S CA 0.825 58.918 58.200 -0.178 0.000 0.944 45 S CB 0.447 63.580 63.200 -0.112 0.000 0.762 45 S HN 0.634 nan 8.310 nan 0.000 0.526 46 G N 0.396 109.113 108.800 -0.138 0.000 2.425 46 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.177 46 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.177 46 G C 0.020 174.893 174.900 -0.044 0.000 0.999 46 G CA -0.667 44.393 45.100 -0.067 0.000 0.723 46 G HN 0.483 nan 8.290 nan 0.000 0.491 47 R N 0.719 121.199 120.500 -0.032 0.000 2.491 47 R HA 0.558 4.895 4.340 -0.005 0.000 0.283 47 R C -0.203 176.113 176.300 0.027 0.000 1.072 47 R CA 0.003 56.107 56.100 0.006 0.000 1.048 47 R CB 0.436 30.757 30.300 0.035 0.000 0.983 47 R HN -0.010 nan 8.270 nan 0.000 0.450 48 R N 3.815 124.308 120.500 -0.011 0.000 2.467 48 R HA 0.183 4.519 4.340 -0.005 0.000 0.299 48 R C -0.108 176.253 176.300 0.101 0.000 1.120 48 R CA -0.532 55.508 56.100 -0.100 0.000 0.940 48 R CB 1.262 31.257 30.300 -0.508 0.000 1.161 48 R HN 0.801 nan 8.270 nan 0.000 0.506 49 M N 0.937 120.721 119.600 0.306 0.000 2.206 49 M HA -0.250 4.227 4.480 -0.005 0.000 0.197 49 M C -0.526 176.039 176.300 0.441 0.000 0.375 49 M CA 1.309 56.874 55.300 0.443 0.000 0.410 49 M CB -1.219 31.768 32.600 0.646 0.000 1.204 49 M HN 0.425 nan 8.290 nan 0.000 0.932 50 E N 0.940 121.278 120.200 0.230 0.000 2.316 50 E HA 0.387 4.733 4.350 -0.005 0.000 0.275 50 E C -0.313 176.269 176.600 -0.030 0.000 1.029 50 E CA -0.590 55.873 56.400 0.104 0.000 0.871 50 E CB 1.261 30.985 29.700 0.040 0.000 1.022 50 E HN 0.270 nan 8.360 nan 0.000 0.418 51 L N 2.628 123.768 121.223 -0.137 0.000 2.307 51 L HA 0.348 4.684 4.340 -0.005 0.000 0.282 51 L C -0.504 176.209 176.870 -0.263 0.000 1.051 51 L CA 0.148 54.740 54.840 -0.414 0.000 0.804 51 L CB 1.269 43.028 42.059 -0.499 0.000 1.197 51 L HN 0.612 nan 8.230 nan 0.000 0.431 52 S N 4.248 119.777 115.700 -0.285 0.000 2.638 52 S HA 0.823 5.289 4.470 -0.005 0.000 0.274 52 S C -0.769 173.679 174.600 -0.254 0.000 1.157 52 S CA -1.024 57.053 58.200 -0.205 0.000 0.826 52 S CB 1.420 64.541 63.200 -0.132 0.000 1.139 52 S HN 0.627 nan 8.310 nan 0.000 0.474 53 M N 0.479 119.899 119.600 -0.299 0.000 2.644 53 M HA 0.784 5.261 4.480 -0.005 0.000 0.304 53 M C 0.064 175.969 176.300 -0.660 0.000 1.215 53 M CA -0.416 54.586 55.300 -0.497 0.000 0.871 53 M CB 2.624 35.029 32.600 -0.326 0.000 1.740 53 M HN 1.134 nan 8.290 nan 0.000 0.464 54 G N 0.894 108.966 108.800 -1.213 0.000 2.663 54 G HA2 0.762 4.719 3.960 -0.005 0.000 0.299 54 G HA3 0.762 4.719 3.960 -0.005 0.000 0.299 54 G C -3.377 171.204 174.900 -0.531 0.000 1.372 54 G CA -0.818 43.813 45.100 -0.782 0.000 0.781 54 G HN 0.357 nan 8.290 nan 0.000 0.491 55 P HA 0.515 nan 4.420 nan 0.000 0.286 55 P C -0.650 176.776 177.300 0.211 0.000 1.261 55 P CA -0.446 62.690 63.100 0.060 0.000 0.821 55 P CB 1.855 33.580 31.700 0.042 0.000 1.013 56 I N 2.727 123.362 120.570 0.108 0.000 2.312 56 I HA 0.258 4.425 4.170 -0.005 0.000 0.290 56 I C 0.607 176.729 176.117 0.010 0.000 1.008 56 I CA -0.417 60.883 61.300 0.001 0.000 1.226 56 I CB 0.806 38.709 38.000 -0.161 0.000 1.371 56 I HN 0.214 nan 8.210 nan 0.000 0.468 57 Q N 3.654 123.482 119.800 0.048 0.000 2.226 57 Q HA 0.538 4.875 4.340 -0.005 0.000 0.256 57 Q C 0.809 176.894 176.000 0.140 0.000 0.962 57 Q CA -0.616 55.234 55.803 0.079 0.000 0.887 57 Q CB 2.186 30.971 28.738 0.079 0.000 1.282 57 Q HN 0.783 nan 8.270 nan 0.000 0.449 58 A N 2.194 125.084 122.820 0.116 0.000 2.014 58 A HA -0.052 4.265 4.320 -0.005 0.000 0.218 58 A C 0.227 177.935 177.584 0.206 0.000 1.163 58 A CA 0.992 53.124 52.037 0.159 0.000 0.652 58 A CB -0.183 18.871 19.000 0.090 0.000 0.808 58 A HN 0.763 nan 8.150 nan 0.000 0.449 59 N N -1.415 117.341 118.700 0.094 0.000 2.430 59 N HA 0.394 5.131 4.740 -0.005 0.000 0.298 59 N C -0.776 174.625 175.510 -0.182 0.000 1.130 59 N CA -0.413 52.614 53.050 -0.038 0.000 0.894 59 N CB 0.901 39.369 38.487 -0.032 0.000 1.209 59 N HN 0.441 nan 8.380 nan 0.000 0.503 60 H N 0.262 118.987 119.070 -0.576 0.000 2.641 60 H HA 0.131 4.684 4.556 -0.005 0.000 0.295 60 H C 0.571 175.683 175.328 -0.359 0.000 1.070 60 H CA -0.431 55.152 56.048 -0.774 0.000 1.257 60 H CB 0.734 29.782 29.762 -1.191 0.000 1.393 60 H HN 0.737 nan 8.280 nan 0.000 0.464 61 T N 0.741 115.277 114.554 -0.030 0.000 3.037 61 T HA 0.172 4.518 4.350 -0.005 0.000 0.251 61 T C 1.144 175.793 174.700 -0.084 0.000 1.079 61 T CA 0.099 62.156 62.100 -0.072 0.000 1.067 61 T CB 0.235 69.082 68.868 -0.035 0.000 0.948 61 T HN 0.516 nan 8.240 nan 0.000 0.496 62 G N 1.001 109.798 108.800 -0.005 0.000 2.527 62 G HA2 0.419 4.376 3.960 -0.005 0.000 0.248 62 G HA3 0.419 4.376 3.960 -0.005 0.000 0.248 62 G C 0.689 175.466 174.900 -0.206 0.000 1.231 62 G CA 0.186 45.266 45.100 -0.033 0.000 0.838 62 G HN 0.422 nan 8.290 nan 0.000 0.570 63 T N -1.190 113.290 114.554 -0.124 0.000 3.043 63 T HA 0.399 4.746 4.350 -0.005 0.000 0.272 63 T C 1.153 175.814 174.700 -0.065 0.000 0.990 63 T CA 0.492 62.508 62.100 -0.140 0.000 0.897 63 T CB 0.562 69.362 68.868 -0.114 0.000 1.111 63 T HN 0.727 nan 8.240 nan 0.000 0.529 64 G N 1.817 110.603 108.800 -0.024 0.000 2.714 64 G HA2 0.554 4.511 3.960 -0.005 0.000 0.197 64 G HA3 0.554 4.511 3.960 -0.005 0.000 0.197 64 G C -0.378 174.536 174.900 0.025 0.000 1.449 64 G CA -0.952 44.148 45.100 -0.001 0.000 1.065 64 G HN 0.421 nan 8.290 nan 0.000 0.575 65 L N -0.109 121.129 121.223 0.025 0.000 2.540 65 L HA 0.407 4.744 4.340 -0.005 0.000 0.276 65 L C -0.346 176.556 176.870 0.054 0.000 1.212 65 L CA -0.081 54.779 54.840 0.033 0.000 0.893 65 L CB 0.547 42.617 42.059 0.018 0.000 1.138 65 L HN 0.314 nan 8.230 nan 0.000 0.491 66 L N 6.281 127.546 121.223 0.069 0.000 2.341 66 L HA 0.583 4.919 4.340 -0.005 0.000 0.278 66 L C -1.338 175.552 176.870 0.033 0.000 1.005 66 L CA -0.246 54.638 54.840 0.073 0.000 0.818 66 L CB 1.489 43.638 42.059 0.149 0.000 1.259 66 L HN 0.565 nan 8.230 nan 0.000 0.418 67 L N 4.887 126.108 121.223 -0.003 0.000 2.319 67 L HA 0.519 4.856 4.340 -0.005 0.000 0.281 67 L C -0.475 176.382 176.870 -0.021 0.000 1.005 67 L CA -0.424 54.413 54.840 -0.005 0.000 0.828 67 L CB 1.783 43.833 42.059 -0.015 0.000 1.227 67 L HN 0.605 nan 8.230 nan 0.000 0.415 68 T N 3.973 118.526 114.554 -0.001 0.000 2.758 68 T HA 0.355 4.702 4.350 -0.005 0.000 0.285 68 T C -0.174 174.535 174.700 0.015 0.000 0.981 68 T CA -0.445 61.644 62.100 -0.018 0.000 0.965 68 T CB 1.584 70.443 68.868 -0.015 0.000 0.927 68 T HN 0.231 nan 8.240 nan 0.000 0.448 69 L N 3.846 125.086 121.223 0.028 0.000 2.453 69 L HA 0.201 4.538 4.340 -0.005 0.000 0.272 69 L C 0.070 176.962 176.870 0.035 0.000 1.182 69 L CA 0.713 55.593 54.840 0.066 0.000 0.858 69 L CB 0.359 42.501 42.059 0.139 0.000 1.120 69 L HN 0.521 nan 8.230 nan 0.000 0.474 70 Q N 6.837 126.660 119.800 0.038 0.000 2.932 70 Q HA 0.271 4.607 4.340 -0.005 0.000 0.248 70 Q C -1.976 174.023 176.000 -0.001 0.000 0.982 70 Q CA -1.531 54.284 55.803 0.019 0.000 0.730 70 Q CB 1.327 30.084 28.738 0.031 0.000 1.249 70 Q HN 0.531 nan 8.270 nan 0.000 0.476 71 P HA -0.142 nan 4.420 nan 0.000 0.220 71 P C 0.698 177.964 177.300 -0.057 0.000 1.148 71 P CA 1.054 64.136 63.100 -0.030 0.000 0.803 71 P CB 0.601 32.288 31.700 -0.021 0.000 0.782 72 E N -0.126 120.041 120.200 -0.054 0.000 2.347 72 E HA -0.056 4.291 4.350 -0.005 0.000 0.196 72 E C 0.770 177.293 176.600 -0.127 0.000 1.008 72 E CA 0.756 57.113 56.400 -0.072 0.000 0.852 72 E CB -0.315 29.357 29.700 -0.046 0.000 0.783 72 E HN 0.509 nan 8.360 nan 0.000 0.505 73 Q N 1.326 121.026 119.800 -0.167 0.000 2.360 73 Q HA 0.345 4.682 4.340 -0.005 0.000 0.254 73 Q C -0.245 175.381 176.000 -0.623 0.000 0.975 73 Q CA -0.011 55.585 55.803 -0.344 0.000 0.912 73 Q CB 1.250 29.859 28.738 -0.215 0.000 1.212 73 Q HN -0.052 nan 8.270 nan 0.000 0.452 74 K N 2.829 122.801 120.400 -0.714 0.000 2.292 74 K HA 0.579 4.896 4.320 -0.005 0.000 0.257 74 K C -0.599 175.601 176.600 -0.667 0.000 0.940 74 K CA -0.327 55.642 56.287 -0.530 0.000 0.811 74 K CB 1.392 33.760 32.500 -0.220 0.000 1.120 74 K HN 0.314 nan 8.250 nan 0.000 0.428 75 F N 0.389 120.364 119.950 0.042 0.000 3.114 75 F HA 0.169 4.693 4.527 -0.005 0.000 0.195 75 F C 0.806 176.647 175.800 0.069 0.000 1.540 75 F CA -0.812 57.220 58.000 0.055 0.000 0.910 75 F CB 0.025 39.039 39.000 0.024 0.000 1.972 75 F HN 0.366 nan 8.300 nan 0.000 0.385 76 Q N 2.230 122.216 119.800 0.309 0.000 2.354 76 Q HA 0.232 4.569 4.340 -0.005 0.000 0.244 76 Q C -1.224 174.875 176.000 0.165 0.000 0.969 76 Q CA -0.268 55.656 55.803 0.201 0.000 0.885 76 Q CB 1.155 29.996 28.738 0.171 0.000 1.241 76 Q HN 0.350 nan 8.270 nan 0.000 0.461 77 K N 1.467 121.946 120.400 0.132 0.000 2.143 77 K HA 0.384 4.700 4.320 -0.005 0.000 0.272 77 K C -0.512 176.156 176.600 0.112 0.000 1.001 77 K CA -0.778 55.577 56.287 0.114 0.000 0.915 77 K CB 1.588 34.142 32.500 0.090 0.000 1.047 77 K HN 0.472 nan 8.250 nan 0.000 0.458 78 V N 3.398 123.382 119.914 0.118 0.000 2.498 78 V HA 0.039 4.156 4.120 -0.005 0.000 0.279 78 V C 1.384 177.507 176.094 0.047 0.000 1.048 78 V CA -0.191 62.178 62.300 0.115 0.000 0.967 78 V CB 1.286 33.230 31.823 0.202 0.000 0.988 78 V HN 0.731 nan 8.190 nan 0.000 0.473 79 K N 3.497 123.893 120.400 -0.006 0.000 2.067 79 K HA 0.367 4.684 4.320 -0.005 0.000 0.203 79 K C 0.726 177.257 176.600 -0.116 0.000 1.048 79 K CA 1.461 57.690 56.287 -0.096 0.000 0.954 79 K CB -0.054 32.366 32.500 -0.133 0.000 0.737 79 K HN 1.012 nan 8.250 nan 0.000 0.444 80 G N -2.032 106.698 108.800 -0.117 0.000 2.332 80 G HA2 0.222 4.178 3.960 -0.005 0.000 0.265 80 G HA3 0.222 4.178 3.960 -0.005 0.000 0.265 80 G C -1.546 173.164 174.900 -0.317 0.000 1.329 80 G CA -0.786 44.261 45.100 -0.089 0.000 0.949 80 G HN 0.015 nan 8.290 nan 0.000 0.476 81 F N 0.023 120.003 119.950 0.050 0.000 2.591 81 F HA 0.804 5.328 4.527 -0.005 0.000 0.309 81 F C 0.769 176.331 175.800 -0.396 0.000 1.098 81 F CA 0.508 58.468 58.000 -0.067 0.000 0.937 81 F CB 2.357 41.320 39.000 -0.062 0.000 1.250 81 F HN 1.191 nan 8.300 nan 0.000 0.447 82 G N 0.191 108.704 108.800 -0.477 0.000 2.604 82 G HA2 0.659 4.616 3.960 -0.005 0.000 0.242 82 G HA3 0.659 4.616 3.960 -0.005 0.000 0.242 82 G C -1.149 173.320 174.900 -0.719 0.000 1.208 82 G CA -0.087 44.401 45.100 -1.019 0.000 0.912 82 G HN 1.068 nan 8.290 nan 0.000 0.502 83 G N -1.683 106.953 108.800 -0.274 0.000 2.600 83 G HA2 0.730 4.687 3.960 -0.005 0.000 0.293 83 G HA3 0.730 4.687 3.960 -0.005 0.000 0.293 83 G C -1.254 173.701 174.900 0.091 0.000 1.408 83 G CA 0.455 45.534 45.100 -0.035 0.000 0.782 83 G HN 1.667 nan 8.290 nan 0.000 0.482 84 A N -0.122 122.776 122.820 0.131 0.000 2.276 84 A HA 0.628 4.944 4.320 -0.005 0.000 0.316 84 A C -0.012 177.604 177.584 0.054 0.000 1.229 84 A CA -0.572 51.569 52.037 0.174 0.000 0.851 84 A CB 1.127 20.345 19.000 0.363 0.000 1.165 84 A HN 0.713 nan 8.150 nan 0.000 0.513 85 M N 4.078 123.741 119.600 0.105 0.000 3.436 85 M HA 0.169 4.646 4.480 -0.005 0.000 0.240 85 M C 0.794 177.115 176.300 0.036 0.000 1.469 85 M CA -0.085 55.256 55.300 0.069 0.000 1.622 85 M CB -1.000 31.668 32.600 0.113 0.000 1.098 85 M HN 0.775 nan 8.290 nan 0.000 0.568 86 T N -1.541 112.957 114.554 -0.092 0.000 2.766 86 T HA 0.195 4.542 4.350 -0.005 0.000 0.295 86 T C 0.862 175.530 174.700 -0.054 0.000 1.024 86 T CA -0.637 61.377 62.100 -0.144 0.000 1.018 86 T CB 0.664 69.287 68.868 -0.408 0.000 1.002 86 T HN 0.478 nan 8.240 nan 0.000 0.532 87 D N 0.803 121.195 120.400 -0.013 0.000 2.144 87 D HA -0.063 4.574 4.640 -0.005 0.000 0.199 87 D C 2.367 178.675 176.300 0.012 0.000 0.984 87 D CA 1.625 55.647 54.000 0.036 0.000 0.834 87 D CB -0.842 40.010 40.800 0.086 0.000 0.955 87 D HN 0.732 nan 8.370 nan 0.000 0.465 88 A N 1.172 123.993 122.820 0.001 0.000 1.908 88 A HA -0.084 4.233 4.320 -0.005 0.000 0.218 88 A C 2.341 179.903 177.584 -0.037 0.000 1.181 88 A CA 2.381 54.426 52.037 0.014 0.000 0.627 88 A CB -0.744 18.314 19.000 0.097 0.000 0.818 88 A HN 0.250 nan 8.150 nan 0.000 0.445 89 A N -0.253 122.508 122.820 -0.097 0.000 1.873 89 A HA 0.188 4.505 4.320 -0.005 0.000 0.215 89 A C 2.526 180.094 177.584 -0.027 0.000 1.186 89 A CA 2.099 54.088 52.037 -0.079 0.000 0.616 89 A CB -1.056 17.883 19.000 -0.101 0.000 0.823 89 A HN 1.059 nan 8.150 nan 0.000 0.442 90 A N -0.241 122.571 122.820 -0.013 0.000 1.877 90 A HA -0.056 4.261 4.320 -0.005 0.000 0.216 90 A C 2.180 179.764 177.584 -0.001 0.000 1.186 90 A CA 1.508 53.547 52.037 0.003 0.000 0.620 90 A CB -0.671 18.338 19.000 0.015 0.000 0.822 90 A HN 0.465 nan 8.150 nan 0.000 0.443 91 L N -0.158 121.066 121.223 0.002 0.000 2.042 91 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 91 L C 2.405 179.275 176.870 0.001 0.000 1.076 91 L CA 1.335 56.177 54.840 0.004 0.000 0.749 91 L CB -0.585 41.481 42.059 0.013 0.000 0.893 91 L HN 0.438 nan 8.230 nan 0.000 0.432 92 N N 0.118 118.816 118.700 -0.003 0.000 2.142 92 N HA -0.112 4.625 4.740 -0.005 0.000 0.186 92 N C 1.934 177.432 175.510 -0.020 0.000 1.023 92 N CA 1.341 54.388 53.050 -0.005 0.000 0.852 92 N CB -0.112 38.372 38.487 -0.005 0.000 0.998 92 N HN 0.318 nan 8.380 nan 0.000 0.424 93 I N 1.276 121.827 120.570 -0.031 0.000 2.179 93 I HA -0.226 3.941 4.170 -0.005 0.000 0.242 93 I C 1.901 177.997 176.117 -0.035 0.000 1.088 93 I CA 0.953 62.220 61.300 -0.055 0.000 1.357 93 I CB -0.217 37.761 38.000 -0.038 0.000 1.051 93 I HN 0.029 nan 8.210 nan 0.000 0.409 94 L N 0.467 121.680 121.223 -0.017 0.000 2.549 94 L HA -0.075 4.262 4.340 -0.005 0.000 0.229 94 L C 2.406 179.274 176.870 -0.003 0.000 1.158 94 L CA 0.445 55.280 54.840 -0.009 0.000 0.842 94 L CB -0.482 41.574 42.059 -0.005 0.000 0.952 94 L HN 0.220 nan 8.230 nan 0.000 0.452 95 A N -0.443 122.376 122.820 -0.002 0.000 2.208 95 A HA 0.183 4.500 4.320 -0.005 0.000 0.209 95 A C 1.021 178.611 177.584 0.011 0.000 1.161 95 A CA 0.128 52.169 52.037 0.006 0.000 0.782 95 A CB -0.172 18.835 19.000 0.011 0.000 0.816 95 A HN 0.248 nan 8.150 nan 0.000 0.477 96 L N 0.705 121.932 121.223 0.007 0.000 2.421 96 L HA 0.288 4.624 4.340 -0.005 0.000 0.263 96 L C 0.995 177.877 176.870 0.020 0.000 1.122 96 L CA -0.569 54.284 54.840 0.022 0.000 0.804 96 L CB 1.269 43.341 42.059 0.023 0.000 1.150 96 L HN 0.322 nan 8.230 nan 0.000 0.457 97 S N 0.499 116.217 115.700 0.030 0.000 2.579 97 S HA 0.174 4.641 4.470 -0.005 0.000 0.275 97 S C -1.943 172.672 174.600 0.025 0.000 1.345 97 S CA -1.039 57.175 58.200 0.025 0.000 1.031 97 S CB 0.881 64.097 63.200 0.027 0.000 0.892 97 S HN 0.403 nan 8.310 nan 0.000 0.529 98 P HA -0.069 nan 4.420 nan 0.000 0.216 98 P C -1.556 175.758 177.300 0.024 0.000 1.154 98 P CA 1.461 64.570 63.100 0.016 0.000 0.865 98 P CB -1.161 30.547 31.700 0.013 0.000 0.789 99 P HA -0.109 nan 4.420 nan 0.000 0.217 99 P C 1.419 178.757 177.300 0.062 0.000 1.150 99 P CA 1.830 64.953 63.100 0.038 0.000 0.832 99 P CB -0.593 31.128 31.700 0.035 0.000 0.787 100 A N -0.345 122.523 122.820 0.080 0.000 1.929 100 A HA -0.224 4.093 4.320 -0.005 0.000 0.216 100 A C 2.228 179.861 177.584 0.083 0.000 1.176 100 A CA 1.331 53.463 52.037 0.158 0.000 0.628 100 A CB -1.261 17.847 19.000 0.180 0.000 0.816 100 A HN 0.155 nan 8.150 nan 0.000 0.444 101 Q N -0.140 119.665 119.800 0.009 0.000 2.112 101 Q HA -0.203 4.133 4.340 -0.005 0.000 0.206 101 Q C 1.751 177.726 176.000 -0.042 0.000 0.987 101 Q CA 1.601 57.373 55.803 -0.052 0.000 0.858 101 Q CB -0.246 28.480 28.738 -0.021 0.000 0.905 101 Q HN 0.622 nan 8.270 nan 0.000 0.420 102 N N 0.408 119.113 118.700 0.008 0.000 2.216 102 N HA -0.078 4.659 4.740 -0.005 0.000 0.183 102 N C 1.826 177.359 175.510 0.038 0.000 1.017 102 N CA 0.888 53.953 53.050 0.026 0.000 0.861 102 N CB -0.143 38.363 38.487 0.031 0.000 0.986 102 N HN 0.225 nan 8.380 nan 0.000 0.428 103 L N 0.643 121.906 121.223 0.068 0.000 2.131 103 L HA -0.086 4.251 4.340 -0.005 0.000 0.210 103 L C 2.362 179.285 176.870 0.088 0.000 1.092 103 L CA 0.597 55.512 54.840 0.124 0.000 0.759 103 L CB -0.351 41.840 42.059 0.220 0.000 0.903 103 L HN 0.143 nan 8.230 nan 0.000 0.435 104 L N -0.323 120.796 121.223 -0.174 0.000 2.005 104 L HA -0.198 4.138 4.340 -0.005 0.000 0.207 104 L C 2.473 179.240 176.870 -0.173 0.000 1.072 104 L CA 1.316 55.798 54.840 -0.597 0.000 0.744 104 L CB -0.052 41.380 42.059 -1.044 0.000 0.895 104 L HN 0.166 nan 8.230 nan 0.000 0.433 105 L N -0.377 120.847 121.223 0.002 0.000 2.083 105 L HA -0.228 4.109 4.340 -0.005 0.000 0.209 105 L C 2.625 179.654 176.870 0.265 0.000 1.083 105 L CA 1.282 56.267 54.840 0.240 0.000 0.752 105 L CB -0.534 41.646 42.059 0.203 0.000 0.899 105 L HN 0.232 nan 8.230 nan 0.000 0.433 106 K N -0.351 120.133 120.400 0.139 0.000 2.097 106 K HA -0.113 4.203 4.320 -0.005 0.000 0.206 106 K C 2.323 178.982 176.600 0.098 0.000 1.049 106 K CA 1.383 57.748 56.287 0.128 0.000 0.933 106 K CB -0.126 32.425 32.500 0.085 0.000 0.717 106 K HN 0.155 nan 8.250 nan 0.000 0.442 107 S N 0.375 116.097 115.700 0.037 0.000 2.374 107 S HA -0.179 4.288 4.470 -0.005 0.000 0.227 107 S C 1.797 176.415 174.600 0.030 0.000 1.037 107 S CA 1.437 59.643 58.200 0.010 0.000 1.024 107 S CB -0.297 62.771 63.200 -0.220 0.000 0.861 107 S HN 0.348 nan 8.310 nan 0.000 0.456 108 Y N -1.163 119.046 120.300 -0.151 0.000 2.269 108 Y HA 0.096 4.643 4.550 -0.005 0.000 0.294 108 Y C 1.715 177.194 175.900 -0.700 0.000 1.120 108 Y CA 0.716 58.406 58.100 -0.683 0.000 1.159 108 Y CB 0.050 37.884 38.460 -1.043 0.000 1.024 108 Y HN 0.212 nan 8.280 nan 0.000 0.532 109 F N -2.013 118.013 119.950 0.128 0.000 2.694 109 F HA 0.141 4.664 4.527 -0.006 0.000 0.292 109 F C 1.399 177.245 175.800 0.076 0.000 1.121 109 F CA -0.195 57.874 58.000 0.115 0.000 1.352 109 F CB 0.093 39.163 39.000 0.117 0.000 1.107 109 F HN -0.279 nan 8.300 nan 0.000 0.597 110 S N 0.248 116.072 115.700 0.207 0.000 2.614 110 S HA 0.039 4.506 4.470 -0.005 0.000 0.265 110 S C 1.216 175.864 174.600 0.080 0.000 1.303 110 S CA -0.294 57.987 58.200 0.135 0.000 1.000 110 S CB 1.276 64.548 63.200 0.120 0.000 0.935 110 S HN 0.254 nan 8.310 nan 0.000 0.551 111 E N 0.453 120.690 120.200 0.062 0.000 2.274 111 E HA -0.021 4.326 4.350 -0.005 0.000 0.194 111 E C 1.094 177.721 176.600 0.046 0.000 0.996 111 E CA 0.822 57.234 56.400 0.021 0.000 0.840 111 E CB 0.071 29.789 29.700 0.029 0.000 0.772 111 E HN 0.557 nan 8.360 nan 0.000 0.491 112 E N -0.640 119.626 120.200 0.109 0.000 2.502 112 E HA 0.117 4.463 4.350 -0.005 0.000 0.194 112 E C 0.843 177.626 176.600 0.306 0.000 1.062 112 E CA 0.505 57.023 56.400 0.196 0.000 0.867 112 E CB 0.245 30.017 29.700 0.119 0.000 0.888 112 E HN 0.255 nan 8.360 nan 0.000 0.510 113 G N 1.035 109.970 108.800 0.225 0.000 3.286 113 G HA2 0.428 4.385 3.960 -0.005 0.000 0.166 113 G HA3 0.428 4.385 3.960 -0.005 0.000 0.166 113 G C 0.583 175.535 174.900 0.086 0.000 1.155 113 G CA -0.296 44.954 45.100 0.249 0.000 0.871 113 G HN 0.180 nan 8.290 nan 0.000 0.637 114 I N -2.381 118.129 120.570 -0.099 0.000 3.974 114 I HA 0.514 4.681 4.170 -0.005 0.000 0.334 114 I C 1.140 177.098 176.117 -0.264 0.000 1.437 114 I CA 0.313 61.414 61.300 -0.331 0.000 1.113 114 I CB 0.607 38.282 38.000 -0.541 0.000 1.063 114 I HN 0.829 nan 8.210 nan 0.000 0.400 115 G N 1.423 110.140 108.800 -0.137 0.000 2.273 115 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.280 115 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.280 115 G C 0.025 175.011 174.900 0.144 0.000 1.047 115 G CA -0.045 45.047 45.100 -0.015 0.000 0.869 115 G HN 0.651 nan 8.290 nan 0.000 0.502 116 Y N 0.254 120.507 120.300 -0.078 0.000 2.805 116 Y HA 0.014 4.561 4.550 -0.005 0.000 0.337 116 Y C 1.675 177.672 175.900 0.162 0.000 1.252 116 Y CA 0.539 58.627 58.100 -0.020 0.000 1.515 116 Y CB 0.514 38.777 38.460 -0.328 0.000 1.305 116 Y HN 0.483 nan 8.280 nan 0.000 0.600 117 N N 3.280 122.138 118.700 0.262 0.000 2.240 117 N HA 0.195 4.932 4.740 -0.005 0.000 0.240 117 N C -0.971 174.607 175.510 0.114 0.000 1.277 117 N CA 0.173 53.337 53.050 0.189 0.000 0.873 117 N CB 0.358 38.910 38.487 0.108 0.000 1.222 117 N HN 0.494 nan 8.380 nan 0.000 0.507 118 I N 0.975 121.629 120.570 0.139 0.000 2.656 118 I HA 0.457 4.623 4.170 -0.005 0.000 0.292 118 I C -1.106 175.114 176.117 0.172 0.000 1.144 118 I CA -0.784 60.580 61.300 0.106 0.000 1.038 118 I CB 2.426 40.473 38.000 0.079 0.000 1.244 118 I HN -0.163 nan 8.210 nan 0.000 0.420 119 I N 4.941 125.626 120.570 0.192 0.000 2.499 119 I HA 0.436 4.603 4.170 -0.005 0.000 0.288 119 I C -0.267 175.991 176.117 0.235 0.000 1.048 119 I CA -0.566 60.861 61.300 0.211 0.000 1.062 119 I CB 2.202 40.309 38.000 0.179 0.000 1.238 119 I HN 0.508 nan 8.210 nan 0.000 0.426 120 R N 5.292 125.943 120.500 0.252 0.000 2.297 120 R HA 0.661 4.998 4.340 -0.005 0.000 0.308 120 R C -1.444 175.045 176.300 0.314 0.000 1.029 120 R CA -0.374 55.907 56.100 0.300 0.000 0.929 120 R CB 1.230 31.716 30.300 0.310 0.000 1.046 120 R HN 0.469 nan 8.270 nan 0.000 0.461 121 V N 7.370 127.493 119.914 0.348 0.000 2.376 121 V HA 0.338 4.455 4.120 -0.005 0.000 0.287 121 V C -2.202 174.068 176.094 0.292 0.000 1.015 121 V CA -2.257 60.246 62.300 0.338 0.000 0.834 121 V CB 1.556 33.649 31.823 0.451 0.000 1.001 121 V HN 0.839 nan 8.190 nan 0.000 0.428 122 P HA 0.180 nan 4.420 nan 0.000 0.266 122 P C -0.292 177.097 177.300 0.150 0.000 1.195 122 P CA 0.126 63.377 63.100 0.253 0.000 0.768 122 P CB 0.373 32.039 31.700 -0.057 0.000 0.838 123 M N 3.248 122.865 119.600 0.028 0.000 2.201 123 M HA 0.430 4.907 4.480 -0.005 0.000 0.345 123 M C 0.678 176.956 176.300 -0.037 0.000 1.352 123 M CA 0.234 55.496 55.300 -0.063 0.000 1.218 123 M CB -0.484 31.855 32.600 -0.435 0.000 1.512 123 M HN 0.580 nan 8.290 nan 0.000 0.447 124 A N 1.764 124.497 122.820 -0.144 0.000 6.086 124 A HA -0.158 4.159 4.320 -0.005 0.000 0.252 124 A C 0.336 177.613 177.584 -0.512 0.000 2.197 124 A CA 0.276 51.995 52.037 -0.530 0.000 0.706 124 A CB -1.729 16.716 19.000 -0.925 0.000 1.023 124 A HN 0.947 nan 8.150 nan 0.000 0.358 125 S N -0.188 114.890 115.700 -1.036 0.000 2.572 125 S HA 0.527 4.994 4.470 -0.005 0.000 0.279 125 S C 0.613 174.940 174.600 -0.455 0.000 1.341 125 S CA 0.348 58.059 58.200 -0.814 0.000 1.043 125 S CB 0.203 62.774 63.200 -1.048 0.000 0.887 125 S HN 2.519 nan 8.310 nan 0.000 0.516 126 C N 1.152 120.194 119.300 -0.430 0.000 3.327 126 C HA 0.655 5.112 4.460 -0.005 0.000 0.366 126 C C 1.367 176.302 174.990 -0.093 0.000 2.438 126 C CA 0.026 58.732 59.018 -0.521 0.000 1.438 126 C CB 0.470 27.315 27.740 -1.490 0.000 2.876 126 C HN 0.842 nan 8.230 nan 0.000 0.483 127 D N 0.637 120.928 120.400 -0.181 0.000 2.178 127 D HA -0.099 4.538 4.640 -0.005 0.000 0.202 127 D C 0.631 176.691 176.300 -0.400 0.000 0.974 127 D CA 1.091 54.852 54.000 -0.398 0.000 0.841 127 D CB -0.503 39.608 40.800 -1.149 0.000 0.953 127 D HN 0.585 nan 8.370 nan 0.000 0.478 128 F N 1.320 121.151 119.950 -0.197 0.000 2.733 128 F HA 0.295 4.819 4.527 -0.005 0.000 0.344 128 F C 0.362 176.087 175.800 -0.126 0.000 1.179 128 F CA -0.044 57.832 58.000 -0.206 0.000 1.316 128 F CB 0.085 38.844 39.000 -0.401 0.000 1.577 128 F HN -0.263 nan 8.300 nan 0.000 0.591 129 S N 0.217 115.964 115.700 0.077 0.000 2.588 129 S HA 0.408 4.874 4.470 -0.005 0.000 0.275 129 S C 0.577 175.253 174.600 0.127 0.000 1.130 129 S CA -0.664 57.592 58.200 0.092 0.000 0.855 129 S CB 1.647 64.866 63.200 0.031 0.000 1.116 129 S HN 0.353 nan 8.310 nan 0.000 0.472 130 I N -0.436 120.186 120.570 0.087 0.000 3.883 130 I HA 0.431 4.597 4.170 -0.005 0.000 0.326 130 I C 0.505 176.623 176.117 0.002 0.000 1.283 130 I CA 0.058 61.399 61.300 0.067 0.000 1.161 130 I CB -0.266 37.761 38.000 0.045 0.000 1.012 130 I HN 0.552 nan 8.210 nan 0.000 0.421 131 R N -0.252 120.202 120.500 -0.077 0.000 2.741 131 R HA 0.544 4.880 4.340 -0.005 0.000 0.274 131 R C -1.162 174.921 176.300 -0.361 0.000 1.029 131 R CA -0.315 55.656 56.100 -0.214 0.000 0.880 131 R CB 0.388 30.652 30.300 -0.060 0.000 1.264 131 R HN 0.089 nan 8.270 nan 0.000 0.465 132 T N -0.668 113.624 114.554 -0.436 0.000 2.829 132 T HA 0.696 5.042 4.350 -0.005 0.000 0.282 132 T C -0.596 174.018 174.700 -0.143 0.000 0.990 132 T CA -0.548 61.276 62.100 -0.461 0.000 1.028 132 T CB 0.689 69.225 68.868 -0.554 0.000 0.951 132 T HN 0.636 nan 8.240 nan 0.000 0.460 133 Y N -1.074 119.099 120.300 -0.212 0.000 2.662 133 Y HA 0.718 5.265 4.550 -0.005 0.000 0.334 133 Y C -0.512 175.288 175.900 -0.168 0.000 1.185 133 Y CA -1.112 56.895 58.100 -0.154 0.000 1.074 133 Y CB 0.757 39.140 38.460 -0.129 0.000 1.330 133 Y HN 0.972 nan 8.280 nan 0.000 0.458 134 T N -2.707 111.844 114.554 -0.006 0.000 2.742 134 T HA 0.421 4.768 4.350 -0.005 0.000 0.282 134 T C -0.379 174.351 174.700 0.050 0.000 1.025 134 T CA -0.670 61.375 62.100 -0.092 0.000 1.020 134 T CB 1.027 69.880 68.868 -0.025 0.000 1.317 134 T HN 0.771 nan 8.240 nan 0.000 0.538 135 Y N -0.061 120.333 120.300 0.157 0.000 2.544 135 Y HA 0.466 5.013 4.550 -0.005 0.000 0.286 135 Y C 1.695 177.432 175.900 -0.271 0.000 1.141 135 Y CA -0.059 57.854 58.100 -0.313 0.000 1.299 135 Y CB 0.365 38.134 38.460 -1.153 0.000 1.030 135 Y HN 0.772 nan 8.280 nan 0.000 0.543 136 A N -0.297 122.685 122.820 0.270 0.000 3.317 136 A HA 0.251 4.568 4.320 -0.005 0.000 0.307 136 A C -0.140 177.723 177.584 0.466 0.000 1.003 136 A CA -0.460 51.805 52.037 0.381 0.000 0.882 136 A CB -0.164 19.195 19.000 0.599 0.000 1.136 136 A HN 0.138 nan 8.150 nan 0.000 0.488 137 D N 0.390 120.979 120.400 0.315 0.000 2.323 137 D HA -0.011 4.625 4.640 -0.005 0.000 0.209 137 D C 0.305 176.782 176.300 0.294 0.000 0.973 137 D CA 0.965 55.158 54.000 0.321 0.000 0.874 137 D CB 0.295 41.196 40.800 0.167 0.000 0.930 137 D HN 0.407 nan 8.370 nan 0.000 0.521 138 T N 3.817 118.481 114.554 0.183 0.000 2.784 138 T HA 0.136 4.483 4.350 -0.005 0.000 0.291 138 T C -2.277 172.211 174.700 -0.353 0.000 0.942 138 T CA -1.023 61.066 62.100 -0.017 0.000 1.161 138 T CB 1.173 70.035 68.868 -0.009 0.000 0.885 138 T HN -0.008 nan 8.240 nan 0.000 0.534 139 P HA 0.130 nan 4.420 nan 0.000 0.271 139 P C 0.518 177.039 177.300 -1.298 0.000 1.233 139 P CA -0.077 62.197 63.100 -1.378 0.000 0.789 139 P CB 0.319 31.687 31.700 -0.552 0.000 0.951 140 D N -1.070 118.385 120.400 -1.575 0.000 2.983 140 D HA -0.196 4.441 4.640 -0.005 0.000 0.225 140 D C -0.294 175.615 176.300 -0.653 0.000 1.174 140 D CA 0.992 54.515 54.000 -0.795 0.000 0.831 140 D CB -1.415 39.235 40.800 -0.251 0.000 1.104 140 D HN 0.392 nan 8.370 nan 0.000 0.421 141 D N -0.774 119.017 120.400 -1.014 0.000 2.973 141 D HA 0.155 4.792 4.640 -0.005 0.000 0.263 141 D C 1.101 177.430 176.300 0.047 0.000 1.266 141 D CA -0.417 53.426 54.000 -0.261 0.000 0.975 141 D CB -0.873 39.870 40.800 -0.095 0.000 1.032 141 D HN 0.148 nan 8.370 nan 0.000 0.510 142 F N 0.222 120.263 119.950 0.152 0.000 2.451 142 F HA -0.062 4.462 4.527 -0.006 0.000 0.299 142 F C 2.172 178.067 175.800 0.159 0.000 1.101 142 F CA 0.685 58.838 58.000 0.254 0.000 1.436 142 F CB 0.317 39.402 39.000 0.141 0.000 1.074 142 F HN 0.236 nan 8.300 nan 0.000 0.553 143 Q N -0.047 119.851 119.800 0.162 0.000 2.360 143 Q HA 0.182 4.519 4.340 -0.005 0.000 0.202 143 Q C 0.913 176.809 176.000 -0.173 0.000 0.915 143 Q CA 0.133 55.889 55.803 -0.078 0.000 0.943 143 Q CB 0.144 28.697 28.738 -0.308 0.000 1.064 143 Q HN 0.474 nan 8.270 nan 0.000 0.511 144 L N 0.620 121.869 121.223 0.043 0.000 3.634 144 L HA -0.305 4.032 4.340 -0.005 0.000 0.423 144 L C 0.687 177.626 176.870 0.116 0.000 1.253 144 L CA 0.126 55.080 54.840 0.189 0.000 0.885 144 L CB -2.109 40.120 42.059 0.283 0.000 1.789 144 L HN 0.387 nan 8.230 nan 0.000 0.904 145 H N -0.970 118.215 119.070 0.191 0.000 2.457 145 H HA -0.057 4.496 4.556 -0.005 0.000 0.294 145 H C 1.696 177.122 175.328 0.162 0.000 1.064 145 H CA 1.608 57.744 56.048 0.146 0.000 1.330 145 H CB 0.120 29.944 29.762 0.103 0.000 1.395 145 H HN 0.437 nan 8.280 nan 0.000 0.541 146 N N 0.133 119.002 118.700 0.281 0.000 2.314 146 N HA 0.013 4.750 4.740 -0.005 0.000 0.200 146 N C -0.640 175.024 175.510 0.256 0.000 1.135 146 N CA -0.140 53.046 53.050 0.225 0.000 0.835 146 N CB -0.072 38.515 38.487 0.167 0.000 0.989 146 N HN 0.194 nan 8.380 nan 0.000 0.478 147 F N 2.047 122.089 119.950 0.153 0.000 2.543 147 F HA 0.166 4.690 4.527 -0.006 0.000 0.375 147 F C 0.548 176.400 175.800 0.087 0.000 1.075 147 F CA -0.184 57.893 58.000 0.130 0.000 1.225 147 F CB 0.358 39.394 39.000 0.060 0.000 1.099 147 F HN -0.027 nan 8.300 nan 0.000 0.561 148 S N 5.977 121.569 115.700 -0.179 0.000 2.550 148 S HA 0.587 5.054 4.470 -0.005 0.000 0.270 148 S C -1.254 173.252 174.600 -0.158 0.000 1.145 148 S CA -1.236 56.940 58.200 -0.040 0.000 0.852 148 S CB 1.276 64.501 63.200 0.041 0.000 1.119 148 S HN 0.657 nan 8.310 nan 0.000 0.465 149 L N 2.700 123.884 121.223 -0.065 0.000 2.331 149 L HA 0.476 4.813 4.340 -0.005 0.000 0.278 149 L C -1.645 175.238 176.870 0.022 0.000 1.106 149 L CA -1.644 53.183 54.840 -0.022 0.000 0.824 149 L CB 0.487 42.496 42.059 -0.083 0.000 1.142 149 L HN 0.595 nan 8.230 nan 0.000 0.443 150 P HA 0.127 nan 4.420 nan 0.000 0.297 150 P C 0.169 177.411 177.300 -0.097 0.000 1.303 150 P CA -0.439 62.608 63.100 -0.089 0.000 0.753 150 P CB 0.933 32.461 31.700 -0.288 0.000 1.281 151 E N -0.319 119.805 120.200 -0.127 0.000 2.153 151 E HA -0.204 4.142 4.350 -0.005 0.000 0.194 151 E C 1.748 178.294 176.600 -0.090 0.000 0.988 151 E CA 1.289 57.631 56.400 -0.097 0.000 0.811 151 E CB -0.112 29.534 29.700 -0.090 0.000 0.746 151 E HN 0.465 nan 8.360 nan 0.000 0.466 152 E N 0.867 120.989 120.200 -0.130 0.000 2.097 152 E HA -0.210 4.136 4.350 -0.005 0.000 0.196 152 E C 1.450 178.066 176.600 0.026 0.000 1.000 152 E CA 1.834 58.202 56.400 -0.053 0.000 0.804 152 E CB -0.020 29.643 29.700 -0.062 0.000 0.740 152 E HN 0.285 nan 8.360 nan 0.000 0.454 153 D N -1.302 119.127 120.400 0.047 0.000 2.146 153 D HA -0.092 4.545 4.640 -0.005 0.000 0.209 153 D C 2.054 178.262 176.300 -0.153 0.000 0.973 153 D CA 1.936 55.958 54.000 0.037 0.000 0.860 153 D CB -0.372 40.503 40.800 0.125 0.000 1.015 153 D HN 0.269 nan 8.370 nan 0.000 0.465 154 T N -1.567 112.880 114.554 -0.178 0.000 2.951 154 T HA -0.060 4.287 4.350 -0.005 0.000 0.268 154 T C 1.701 176.331 174.700 -0.117 0.000 1.073 154 T CA 0.876 62.839 62.100 -0.229 0.000 1.134 154 T CB 0.047 68.838 68.868 -0.128 0.000 0.884 154 T HN -0.010 nan 8.240 nan 0.000 0.479 155 K N 0.016 120.371 120.400 -0.074 0.000 2.313 155 K HA 0.293 4.609 4.320 -0.005 0.000 0.197 155 K C 1.881 178.461 176.600 -0.034 0.000 1.061 155 K CA 0.154 56.415 56.287 -0.042 0.000 0.980 155 K CB 0.171 32.649 32.500 -0.036 0.000 0.888 155 K HN 0.359 nan 8.250 nan 0.000 0.502 156 L N -0.014 121.190 121.223 -0.033 0.000 2.471 156 L HA 0.114 4.451 4.340 -0.005 0.000 0.186 156 L C 2.168 179.032 176.870 -0.009 0.000 1.191 156 L CA 0.269 55.101 54.840 -0.013 0.000 0.835 156 L CB -0.536 41.523 42.059 -0.001 0.000 1.092 156 L HN -0.113 nan 8.230 nan 0.000 0.495 157 K N 0.851 121.258 120.400 0.012 0.000 1.985 157 K HA -0.099 4.218 4.320 -0.005 0.000 0.210 157 K C 2.026 178.609 176.600 -0.029 0.000 1.047 157 K CA 1.537 57.848 56.287 0.040 0.000 0.932 157 K CB -0.274 32.316 32.500 0.150 0.000 0.716 157 K HN 0.141 nan 8.250 nan 0.000 0.439 158 I N 0.892 121.384 120.570 -0.130 0.000 2.127 158 I HA -0.226 3.941 4.170 -0.005 0.000 0.241 158 I C -0.951 175.027 176.117 -0.231 0.000 1.075 158 I CA 1.305 62.426 61.300 -0.297 0.000 1.334 158 I CB -0.987 36.685 38.000 -0.545 0.000 1.040 158 I HN 0.094 nan 8.210 nan 0.000 0.405 159 P HA -0.153 nan 4.420 nan 0.000 0.215 159 P C 1.934 179.241 177.300 0.012 0.000 1.153 159 P CA 1.424 64.547 63.100 0.038 0.000 0.853 159 P CB 0.030 31.745 31.700 0.025 0.000 0.788 160 L N -1.426 119.781 121.223 -0.027 0.000 2.056 160 L HA -0.154 4.182 4.340 -0.005 0.000 0.207 160 L C 2.383 179.200 176.870 -0.088 0.000 1.078 160 L CA 1.329 56.150 54.840 -0.032 0.000 0.749 160 L CB -0.799 41.253 42.059 -0.012 0.000 0.901 160 L HN -0.066 nan 8.230 nan 0.000 0.433 161 I N -1.051 119.446 120.570 -0.121 0.000 2.163 161 I HA -0.343 3.824 4.170 -0.005 0.000 0.243 161 I C 2.646 178.652 176.117 -0.185 0.000 1.085 161 I CA 1.142 62.329 61.300 -0.189 0.000 1.347 161 I CB -0.609 37.290 38.000 -0.169 0.000 1.044 161 I HN 0.316 nan 8.210 nan 0.000 0.408 162 H N 1.066 120.079 119.070 -0.095 0.000 2.352 162 H HA -0.116 4.437 4.556 -0.005 0.000 0.299 162 H C 2.498 177.769 175.328 -0.095 0.000 1.097 162 H CA 1.512 57.510 56.048 -0.084 0.000 1.311 162 H CB -0.265 29.463 29.762 -0.057 0.000 1.377 162 H HN 0.315 nan 8.280 nan 0.000 0.504 163 R N 0.168 120.691 120.500 0.038 0.000 2.092 163 R HA -0.004 4.333 4.340 -0.005 0.000 0.231 163 R C 2.579 178.829 176.300 -0.083 0.000 1.119 163 R CA 0.886 56.981 56.100 -0.009 0.000 0.970 163 R CB -0.170 30.131 30.300 0.001 0.000 0.864 163 R HN 0.225 nan 8.270 nan 0.000 0.440 164 A N 1.426 124.110 122.820 -0.227 0.000 1.883 164 A HA -0.162 4.155 4.320 -0.005 0.000 0.217 164 A C 2.133 179.499 177.584 -0.362 0.000 1.186 164 A CA 1.308 53.012 52.037 -0.555 0.000 0.624 164 A CB -0.604 17.662 19.000 -1.225 0.000 0.822 164 A HN 0.177 nan 8.150 nan 0.000 0.444 165 L N -0.497 120.591 121.223 -0.226 0.000 2.141 165 L HA -0.188 4.148 4.340 -0.005 0.000 0.209 165 L C 2.905 179.756 176.870 -0.032 0.000 1.094 165 L CA 1.561 56.340 54.840 -0.101 0.000 0.763 165 L CB -0.738 41.288 42.059 -0.055 0.000 0.908 165 L HN 0.646 nan 8.230 nan 0.000 0.437 166 Q N 1.185 120.971 119.800 -0.022 0.000 2.124 166 Q HA -0.197 4.140 4.340 -0.005 0.000 0.202 166 Q C 2.156 178.167 176.000 0.018 0.000 0.977 166 Q CA 1.624 57.427 55.803 0.000 0.000 0.850 166 Q CB -0.090 28.648 28.738 -0.000 0.000 0.901 166 Q HN 0.538 nan 8.270 nan 0.000 0.429 167 L N 0.829 122.067 121.223 0.026 0.000 2.240 167 L HA 0.101 4.438 4.340 -0.005 0.000 0.211 167 L C 1.274 178.206 176.870 0.104 0.000 1.106 167 L CA 0.291 55.175 54.840 0.074 0.000 0.793 167 L CB -0.302 41.827 42.059 0.117 0.000 0.927 167 L HN 0.077 nan 8.230 nan 0.000 0.446 168 A N -0.328 122.556 122.820 0.106 0.000 2.450 168 A HA 0.067 4.384 4.320 -0.005 0.000 0.255 168 A C 1.022 178.655 177.584 0.082 0.000 1.096 168 A CA -0.149 51.968 52.037 0.134 0.000 0.778 168 A CB 0.759 19.854 19.000 0.158 0.000 1.031 168 A HN 0.294 nan 8.150 nan 0.000 0.494 169 Q N 1.362 121.208 119.800 0.077 0.000 2.062 169 Q HA -0.043 4.294 4.340 -0.005 0.000 0.196 169 Q C 0.432 176.461 176.000 0.048 0.000 0.967 169 Q CA 0.859 56.695 55.803 0.054 0.000 0.832 169 Q CB 0.038 28.805 28.738 0.050 0.000 0.899 169 Q HN 0.817 nan 8.270 nan 0.000 0.442 170 R N 1.629 122.162 120.500 0.056 0.000 2.643 170 R HA 0.138 4.475 4.340 -0.005 0.000 0.270 170 R C -2.338 173.990 176.300 0.046 0.000 1.061 170 R CA -1.462 54.666 56.100 0.046 0.000 1.107 170 R CB -0.193 30.140 30.300 0.054 0.000 0.999 170 R HN 0.107 nan 8.270 nan 0.000 0.460 171 P HA 0.035 nan 4.420 nan 0.000 0.271 171 P C -0.788 176.520 177.300 0.014 0.000 1.216 171 P CA -0.190 62.918 63.100 0.014 0.000 0.771 171 P CB 0.688 32.388 31.700 -0.001 0.000 0.864 172 V N 2.895 122.818 119.914 0.014 0.000 2.427 172 V HA 0.259 4.376 4.120 -0.005 0.000 0.286 172 V C 0.444 176.530 176.094 -0.013 0.000 1.034 172 V CA -0.214 62.102 62.300 0.025 0.000 0.893 172 V CB 1.453 33.297 31.823 0.036 0.000 0.982 172 V HN 0.483 nan 8.190 nan 0.000 0.452 173 S N 5.495 121.175 115.700 -0.033 0.000 2.480 173 S HA 0.628 5.094 4.470 -0.005 0.000 0.286 173 S C -0.362 174.296 174.600 0.098 0.000 1.180 173 S CA -0.473 57.717 58.200 -0.017 0.000 1.075 173 S CB 0.671 63.700 63.200 -0.286 0.000 0.996 173 S HN 0.480 nan 8.310 nan 0.000 0.487 174 L N 3.707 124.994 121.223 0.108 0.000 2.309 174 L HA 0.602 4.939 4.340 -0.005 0.000 0.282 174 L C -0.725 176.388 176.870 0.405 0.000 1.036 174 L CA -0.855 54.021 54.840 0.059 0.000 0.806 174 L CB 1.182 42.908 42.059 -0.556 0.000 1.220 174 L HN 0.418 nan 8.230 nan 0.000 0.429 175 L N 3.439 124.945 121.223 0.472 0.000 2.381 175 L HA 0.819 5.156 4.340 -0.005 0.000 0.274 175 L C -0.517 176.558 176.870 0.343 0.000 0.988 175 L CA -0.107 54.967 54.840 0.389 0.000 0.824 175 L CB 1.598 43.840 42.059 0.304 0.000 1.263 175 L HN 0.648 nan 8.230 nan 0.000 0.410 176 A N 3.099 125.995 122.820 0.126 0.000 2.337 176 A HA 0.948 5.265 4.320 -0.005 0.000 0.331 176 A C -0.737 176.773 177.584 -0.123 0.000 1.137 176 A CA -0.472 51.509 52.037 -0.092 0.000 0.807 176 A CB 1.296 19.925 19.000 -0.618 0.000 1.250 176 A HN 0.714 nan 8.150 nan 0.000 0.468 177 S N 2.012 117.666 115.700 -0.075 0.000 2.603 177 S HA 0.645 5.111 4.470 -0.005 0.000 0.274 177 S C -3.109 171.512 174.600 0.034 0.000 1.168 177 S CA -0.725 57.439 58.200 -0.060 0.000 0.963 177 S CB 2.201 65.360 63.200 -0.068 0.000 1.078 177 S HN 0.616 nan 8.310 nan 0.000 0.477 178 P HA 0.343 nan 4.420 nan 0.000 0.287 178 P C 0.068 177.508 177.300 0.233 0.000 1.270 178 P CA -0.654 62.522 63.100 0.127 0.000 0.844 178 P CB 1.126 32.851 31.700 0.041 0.000 1.068 179 W N 0.249 121.561 121.300 0.020 0.000 2.678 179 W HA 0.062 4.719 4.660 -0.005 0.000 0.282 179 W C 0.676 177.193 176.519 -0.004 0.000 1.137 179 W CA 0.654 58.023 57.345 0.040 0.000 1.515 179 W CB 0.319 29.820 29.460 0.069 0.000 1.101 179 W HN 0.229 nan 8.180 nan 0.000 0.564 180 T N 0.255 114.902 114.554 0.155 0.000 2.907 180 T HA 0.339 4.685 4.350 -0.005 0.000 0.292 180 T C -0.055 174.427 174.700 -0.363 0.000 1.043 180 T CA -0.406 61.625 62.100 -0.115 0.000 1.003 180 T CB 1.551 70.359 68.868 -0.100 0.000 1.084 180 T HN -0.051 nan 8.240 nan 0.000 0.483 181 S N 3.520 118.718 115.700 -0.837 0.000 2.669 181 S HA 0.642 5.109 4.470 -0.005 0.000 0.270 181 S C -2.727 171.433 174.600 -0.734 0.000 1.225 181 S CA -1.255 56.170 58.200 -1.292 0.000 0.991 181 S CB 0.288 62.320 63.200 -1.946 0.000 0.987 181 S HN 0.531 nan 8.310 nan 0.000 0.552 182 P HA 0.042 nan 4.420 nan 0.000 0.264 182 P C 1.088 178.001 177.300 -0.646 0.000 1.179 182 P CA 0.223 62.960 63.100 -0.605 0.000 0.763 182 P CB 0.179 31.298 31.700 -0.968 0.000 0.806 183 T N -1.128 113.226 114.554 -0.333 0.000 3.055 183 T HA -0.087 4.260 4.350 -0.005 0.000 0.265 183 T C 1.268 175.895 174.700 -0.121 0.000 1.111 183 T CA 0.289 62.262 62.100 -0.212 0.000 1.118 183 T CB -0.665 68.155 68.868 -0.080 0.000 0.909 183 T HN 0.570 nan 8.240 nan 0.000 0.501 184 W N 1.223 122.467 121.300 -0.093 0.000 2.825 184 W HA 0.292 4.948 4.660 -0.006 0.000 0.243 184 W C 0.712 177.228 176.519 -0.005 0.000 1.293 184 W CA -0.365 56.952 57.345 -0.046 0.000 1.403 184 W CB -0.830 28.604 29.460 -0.044 0.000 1.134 184 W HN 0.262 nan 8.180 nan 0.000 0.666 185 L N 0.826 121.834 121.223 -0.358 0.000 2.592 185 L HA 0.186 4.522 4.340 -0.005 0.000 0.227 185 L C 0.709 177.372 176.870 -0.346 0.000 1.127 185 L CA 0.579 55.261 54.840 -0.263 0.000 0.884 185 L CB -0.332 41.414 42.059 -0.522 0.000 1.065 185 L HN -0.253 nan 8.230 nan 0.000 0.457 186 K N -0.354 119.856 120.400 -0.317 0.000 2.118 186 K HA 0.228 4.544 4.320 -0.005 0.000 0.254 186 K C 1.262 177.722 176.600 -0.233 0.000 0.961 186 K CA -0.003 56.092 56.287 -0.321 0.000 0.876 186 K CB 1.700 34.015 32.500 -0.307 0.000 1.077 186 K HN -0.077 nan 8.250 nan 0.000 0.440 187 T N -1.575 112.841 114.554 -0.231 0.000 2.759 187 T HA -0.183 4.164 4.350 -0.005 0.000 0.269 187 T C 1.188 175.817 174.700 -0.117 0.000 1.042 187 T CA 1.642 63.640 62.100 -0.170 0.000 1.140 187 T CB -0.268 68.508 68.868 -0.153 0.000 0.864 187 T HN 0.684 nan 8.240 nan 0.000 0.455 188 N N 1.125 119.755 118.700 -0.116 0.000 2.236 188 N HA 0.210 4.947 4.740 -0.005 0.000 0.196 188 N C 1.487 176.962 175.510 -0.059 0.000 1.114 188 N CA 0.440 53.445 53.050 -0.075 0.000 0.859 188 N CB -0.530 37.916 38.487 -0.068 0.000 0.982 188 N HN 0.621 nan 8.380 nan 0.000 0.493 189 G N -0.430 108.328 108.800 -0.070 0.000 2.296 189 G HA2 -0.132 3.824 3.960 -0.005 0.000 0.282 189 G HA3 -0.132 3.824 3.960 -0.005 0.000 0.282 189 G C 0.129 175.009 174.900 -0.033 0.000 1.014 189 G CA 0.697 45.776 45.100 -0.036 0.000 0.812 189 G HN 0.895 nan 8.290 nan 0.000 0.508 190 A N -1.567 121.221 122.820 -0.054 0.000 2.423 190 A HA 0.866 5.183 4.320 -0.005 0.000 0.304 190 A C 1.320 178.872 177.584 -0.053 0.000 1.104 190 A CA 0.271 52.287 52.037 -0.034 0.000 0.757 190 A CB 1.364 20.359 19.000 -0.008 0.000 1.313 190 A HN 1.416 nan 8.150 nan 0.000 0.423 191 V N -0.955 118.943 119.914 -0.028 0.000 2.809 191 V HA 0.064 4.181 4.120 -0.005 0.000 0.256 191 V C 0.626 176.753 176.094 0.055 0.000 1.080 191 V CA 1.737 64.022 62.300 -0.024 0.000 1.102 191 V CB -1.605 30.197 31.823 -0.035 0.000 0.705 191 V HN 0.951 nan 8.190 nan 0.000 0.475 192 N N -0.039 118.720 118.700 0.099 0.000 3.379 192 N HA 0.624 5.361 4.740 -0.005 0.000 0.350 192 N C 0.482 176.053 175.510 0.101 0.000 1.553 192 N CA 0.186 53.335 53.050 0.165 0.000 0.712 192 N CB 0.568 39.203 38.487 0.246 0.000 1.880 192 N HN 0.890 nan 8.380 nan 0.000 0.648 193 G N -0.085 108.788 108.800 0.122 0.000 2.806 193 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.236 193 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.236 193 G C -0.790 174.134 174.900 0.040 0.000 1.387 193 G CA 0.105 45.250 45.100 0.075 0.000 0.884 193 G HN 0.899 nan 8.290 nan 0.000 0.560 194 K N 0.625 121.030 120.400 0.008 0.000 2.338 194 K HA 0.542 4.858 4.320 -0.005 0.000 0.290 194 K C 0.554 177.115 176.600 -0.065 0.000 1.069 194 K CA 0.661 56.929 56.287 -0.030 0.000 0.941 194 K CB -0.261 32.225 32.500 -0.024 0.000 1.023 194 K HN 1.599 nan 8.250 nan 0.000 0.477 195 G N 1.725 110.462 108.800 -0.106 0.000 2.633 195 G HA2 0.335 4.292 3.960 -0.005 0.000 0.299 195 G HA3 0.335 4.292 3.960 -0.005 0.000 0.299 195 G C -1.423 173.336 174.900 -0.234 0.000 1.501 195 G CA -0.673 44.335 45.100 -0.152 0.000 0.887 195 G HN 0.513 nan 8.290 nan 0.000 0.561 196 S N -0.378 115.157 115.700 -0.276 0.000 2.810 196 S HA 0.704 5.171 4.470 -0.005 0.000 0.315 196 S C 0.089 174.423 174.600 -0.443 0.000 1.138 196 S CA -0.828 57.124 58.200 -0.413 0.000 0.889 196 S CB 1.137 64.173 63.200 -0.274 0.000 1.236 196 S HN 0.640 nan 8.310 nan 0.000 0.548 197 L N 1.425 122.312 121.223 -0.559 0.000 2.461 197 L HA 0.230 4.567 4.340 -0.005 0.000 0.272 197 L C 0.382 177.091 176.870 -0.268 0.000 1.197 197 L CA 0.060 54.592 54.840 -0.513 0.000 0.836 197 L CB 0.200 41.786 42.059 -0.789 0.000 1.105 197 L HN 0.498 nan 8.230 nan 0.000 0.477 198 K N 1.297 121.482 120.400 -0.358 0.000 2.237 198 K HA 0.433 4.750 4.320 -0.005 0.000 0.270 198 K C 0.589 177.091 176.600 -0.163 0.000 1.015 198 K CA 0.581 56.612 56.287 -0.426 0.000 0.949 198 K CB 0.967 32.884 32.500 -0.972 0.000 0.976 198 K HN 0.808 nan 8.250 nan 0.000 0.472 199 G N 1.456 110.210 108.800 -0.078 0.000 2.498 199 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.245 199 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.245 199 G C -1.165 173.751 174.900 0.027 0.000 1.204 199 G CA 0.017 45.157 45.100 0.067 0.000 0.933 199 G HN 0.665 nan 8.290 nan 0.000 0.574 200 Q N -1.156 118.589 119.800 -0.091 0.000 2.482 200 Q HA 0.623 4.960 4.340 -0.005 0.000 0.286 200 Q C -3.202 172.359 176.000 -0.732 0.000 1.007 200 Q CA -2.140 53.422 55.803 -0.402 0.000 0.801 200 Q CB 2.228 30.838 28.738 -0.212 0.000 1.455 200 Q HN 0.439 nan 8.270 nan 0.000 0.398 201 P HA -0.118 nan 4.420 nan 0.000 0.261 201 P C 0.732 177.974 177.300 -0.098 0.000 1.158 201 P CA 2.643 65.563 63.100 -0.300 0.000 0.758 201 P CB 0.173 31.873 31.700 -0.000 0.000 0.763 202 G N 2.009 110.844 108.800 0.059 0.000 2.284 202 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.230 202 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.230 202 G C 0.207 175.161 174.900 0.089 0.000 1.021 202 G CA 0.324 45.465 45.100 0.069 0.000 0.619 202 G HN 0.731 nan 8.290 nan 0.000 0.510 203 D N 0.505 120.960 120.400 0.091 0.000 2.393 203 D HA 0.327 4.964 4.640 -0.005 0.000 0.246 203 D C 1.814 178.223 176.300 0.181 0.000 1.275 203 D CA -0.194 53.883 54.000 0.128 0.000 0.979 203 D CB 0.204 41.102 40.800 0.162 0.000 1.101 203 D HN 0.296 nan 8.370 nan 0.000 0.505 204 I N -0.499 120.098 120.570 0.045 0.000 2.361 204 I HA -0.301 3.865 4.170 -0.005 0.000 0.251 204 I C 1.411 177.579 176.117 0.085 0.000 1.133 204 I CA 1.141 62.389 61.300 -0.087 0.000 1.413 204 I CB -0.048 37.670 38.000 -0.471 0.000 1.073 204 I HN 0.344 nan 8.210 nan 0.000 0.424 205 Y N -0.159 120.331 120.300 0.316 0.000 2.153 205 Y HA -0.240 4.307 4.550 -0.005 0.000 0.289 205 Y C 2.589 178.683 175.900 0.324 0.000 1.127 205 Y CA 1.766 60.100 58.100 0.390 0.000 1.131 205 Y CB -0.829 37.801 38.460 0.284 0.000 0.995 205 Y HN 0.186 nan 8.280 nan 0.000 0.505 206 H N -0.302 119.023 119.070 0.425 0.000 2.352 206 H HA -0.157 4.396 4.556 -0.006 0.000 0.299 206 H C 2.073 177.686 175.328 0.475 0.000 1.097 206 H CA 1.739 58.046 56.048 0.432 0.000 1.311 206 H CB -0.137 29.878 29.762 0.421 0.000 1.377 206 H HN 0.257 nan 8.280 nan 0.000 0.504 207 Q N -0.380 119.696 119.800 0.461 0.000 2.167 207 Q HA -0.081 4.256 4.340 -0.005 0.000 0.202 207 Q C 2.193 178.398 176.000 0.341 0.000 0.970 207 Q CA 1.451 57.452 55.803 0.330 0.000 0.855 207 Q CB -0.320 28.549 28.738 0.217 0.000 0.911 207 Q HN 0.474 nan 8.270 nan 0.000 0.438 208 T N 0.438 115.231 114.554 0.398 0.000 2.777 208 T HA -0.131 4.216 4.350 -0.005 0.000 0.266 208 T C 1.208 176.194 174.700 0.477 0.000 1.040 208 T CA 0.705 63.056 62.100 0.420 0.000 1.141 208 T CB -0.295 68.873 68.868 0.500 0.000 0.868 208 T HN 0.500 nan 8.240 nan 0.000 0.444 209 W N 1.621 123.050 121.300 0.214 0.000 2.355 209 W HA -0.155 4.503 4.660 -0.005 0.000 0.309 209 W C 2.549 179.366 176.519 0.497 0.000 1.206 209 W CA 0.847 58.306 57.345 0.190 0.000 1.284 209 W CB -0.206 29.224 29.460 -0.051 0.000 1.145 209 W HN 0.274 nan 8.180 nan 0.000 0.502 210 A N 0.875 123.996 122.820 0.501 0.000 1.908 210 A HA -0.271 4.045 4.320 -0.005 0.000 0.218 210 A C 1.959 179.661 177.584 0.198 0.000 1.181 210 A CA 1.994 54.169 52.037 0.231 0.000 0.627 210 A CB -1.062 17.997 19.000 0.098 0.000 0.818 210 A HN 0.435 nan 8.150 nan 0.000 0.445 211 R N -2.219 118.422 120.500 0.235 0.000 2.115 211 R HA -0.157 4.179 4.340 -0.005 0.000 0.230 211 R C 1.977 178.376 176.300 0.166 0.000 1.111 211 R CA 1.519 57.719 56.100 0.168 0.000 0.976 211 R CB -0.442 29.958 30.300 0.167 0.000 0.870 211 R HN 0.656 nan 8.270 nan 0.000 0.445 212 Y N 0.256 120.625 120.300 0.115 0.000 2.128 212 Y HA -0.296 4.251 4.550 -0.005 0.000 0.284 212 Y C 1.561 177.421 175.900 -0.067 0.000 1.154 212 Y CA 2.000 60.149 58.100 0.082 0.000 1.149 212 Y CB -0.326 38.236 38.460 0.170 0.000 0.976 212 Y HN -0.004 nan 8.280 nan 0.000 0.505 213 F N -0.819 119.105 119.950 -0.043 0.000 2.087 213 F HA -0.321 4.202 4.527 -0.006 0.000 0.299 213 F C 2.403 178.128 175.800 -0.125 0.000 1.100 213 F CA 1.873 59.790 58.000 -0.137 0.000 1.226 213 F CB -1.255 37.604 39.000 -0.235 0.000 0.983 213 F HN -0.108 nan 8.300 nan 0.000 0.479 214 V N -0.300 119.656 119.914 0.070 0.000 2.358 214 V HA -0.243 3.874 4.120 -0.005 0.000 0.246 214 V C 2.436 178.437 176.094 -0.154 0.000 1.047 214 V CA 1.514 63.815 62.300 0.001 0.000 1.035 214 V CB -0.523 31.328 31.823 0.048 0.000 0.658 214 V HN 0.183 nan 8.190 nan 0.000 0.452 215 K N -0.182 120.014 120.400 -0.340 0.000 2.063 215 K HA -0.189 4.128 4.320 -0.005 0.000 0.208 215 K C 2.002 178.055 176.600 -0.913 0.000 1.048 215 K CA 1.731 57.539 56.287 -0.799 0.000 0.928 215 K CB -0.896 30.747 32.500 -1.429 0.000 0.713 215 K HN 0.526 nan 8.250 nan 0.000 0.442 216 F N 1.640 121.121 119.950 -0.781 0.000 2.102 216 F HA -0.157 4.367 4.527 -0.005 0.000 0.298 216 F C 1.938 177.569 175.800 -0.283 0.000 1.105 216 F CA 1.294 59.064 58.000 -0.384 0.000 1.239 216 F CB -0.287 38.526 39.000 -0.311 0.000 0.991 216 F HN -0.112 nan 8.300 nan 0.000 0.474 217 L N 0.008 121.014 121.223 -0.363 0.000 2.046 217 L HA -0.211 4.126 4.340 -0.005 0.000 0.208 217 L C 2.239 178.840 176.870 -0.447 0.000 1.077 217 L CA 1.304 55.830 54.840 -0.523 0.000 0.747 217 L CB -0.967 40.666 42.059 -0.710 0.000 0.896 217 L HN 0.102 nan 8.230 nan 0.000 0.432 218 D N 0.555 120.803 120.400 -0.253 0.000 2.106 218 D HA -0.213 4.424 4.640 -0.005 0.000 0.191 218 D C 2.252 178.522 176.300 -0.050 0.000 0.997 218 D CA 1.755 55.745 54.000 -0.018 0.000 0.834 218 D CB -0.152 40.633 40.800 -0.026 0.000 0.956 218 D HN 0.330 nan 8.370 nan 0.000 0.448 219 A N 0.113 122.866 122.820 -0.111 0.000 1.883 219 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 219 A C 2.181 179.788 177.584 0.039 0.000 1.186 219 A CA 1.300 53.331 52.037 -0.011 0.000 0.624 219 A CB -1.094 17.928 19.000 0.037 0.000 0.822 219 A HN 0.234 nan 8.150 nan 0.000 0.444 220 Y N -0.196 119.953 120.300 -0.252 0.000 2.242 220 Y HA -0.033 4.514 4.550 -0.005 0.000 0.291 220 Y C 2.889 178.789 175.900 0.000 0.000 1.137 220 Y CA 0.676 58.694 58.100 -0.136 0.000 1.181 220 Y CB -0.536 37.808 38.460 -0.193 0.000 0.989 220 Y HN 0.334 nan 8.280 nan 0.000 0.527 221 A N 0.007 122.894 122.820 0.111 0.000 1.940 221 A HA -0.231 4.086 4.320 -0.005 0.000 0.219 221 A C 2.003 179.621 177.584 0.057 0.000 1.176 221 A CA 1.888 53.986 52.037 0.103 0.000 0.631 221 A CB -0.616 18.477 19.000 0.155 0.000 0.814 221 A HN 0.521 nan 8.150 nan 0.000 0.446 222 E N -0.945 119.266 120.200 0.018 0.000 2.265 222 E HA -0.141 4.206 4.350 -0.005 0.000 0.196 222 E C 0.995 177.483 176.600 -0.185 0.000 0.996 222 E CA 0.898 57.247 56.400 -0.085 0.000 0.832 222 E CB -0.134 29.491 29.700 -0.126 0.000 0.756 222 E HN 0.724 nan 8.360 nan 0.000 0.491 223 H N 0.138 119.176 119.070 -0.053 0.000 2.519 223 H HA 0.187 4.739 4.556 -0.005 0.000 0.289 223 H C -0.128 175.254 175.328 0.090 0.000 1.040 223 H CA 0.200 56.235 56.048 -0.021 0.000 1.165 223 H CB 0.314 29.983 29.762 -0.155 0.000 1.462 223 H HN 0.044 nan 8.280 nan 0.000 0.555 224 K N 0.535 121.010 120.400 0.125 0.000 3.117 224 K HA -0.159 4.158 4.320 -0.005 0.000 0.269 224 K C -0.670 176.023 176.600 0.155 0.000 1.098 224 K CA 0.296 56.655 56.287 0.120 0.000 0.785 224 K CB -1.645 30.898 32.500 0.071 0.000 1.242 224 K HN 0.271 nan 8.250 nan 0.000 0.491 225 L N 1.386 122.673 121.223 0.107 0.000 2.362 225 L HA 0.352 4.689 4.340 -0.005 0.000 0.275 225 L C 0.097 176.980 176.870 0.022 0.000 0.998 225 L CA -0.907 53.947 54.840 0.023 0.000 0.820 225 L CB 1.727 43.780 42.059 -0.010 0.000 1.270 225 L HN 0.014 nan 8.230 nan 0.000 0.415 226 Q N 2.514 122.273 119.800 -0.070 0.000 2.387 226 Q HA 0.553 4.890 4.340 -0.005 0.000 0.273 226 Q C -1.235 174.661 176.000 -0.174 0.000 1.089 226 Q CA -0.624 55.178 55.803 -0.001 0.000 0.824 226 Q CB 2.904 31.669 28.738 0.047 0.000 1.367 226 Q HN 0.304 nan 8.270 nan 0.000 0.443 227 F N 0.304 120.275 119.950 0.034 0.000 2.422 227 F HA 0.209 4.733 4.527 -0.005 0.000 0.333 227 F C 0.979 176.831 175.800 0.086 0.000 1.095 227 F CA -0.687 57.346 58.000 0.056 0.000 1.038 227 F CB 0.976 39.983 39.000 0.011 0.000 1.156 227 F HN 0.727 nan 8.300 nan 0.000 0.483 228 W N 3.525 124.867 121.300 0.071 0.000 2.443 228 W HA 0.429 5.086 4.660 -0.005 0.000 0.296 228 W C -0.224 176.291 176.519 -0.006 0.000 1.202 228 W CA 1.011 58.356 57.345 -0.000 0.000 1.312 228 W CB -0.065 29.369 29.460 -0.044 0.000 1.120 228 W HN 0.441 nan 8.180 nan 0.000 0.536 229 A N 0.162 122.761 122.820 -0.369 0.000 2.610 229 A HA 0.594 4.911 4.320 -0.005 0.000 0.291 229 A C -1.338 176.058 177.584 -0.313 0.000 1.086 229 A CA -0.223 51.387 52.037 -0.712 0.000 0.677 229 A CB 0.881 18.845 19.000 -1.726 0.000 1.278 229 A HN 0.575 nan 8.150 nan 0.000 0.414 230 V N -1.214 118.514 119.914 -0.310 0.000 2.914 230 V HA 0.938 5.055 4.120 -0.005 0.000 0.314 230 V C -0.009 175.965 176.094 -0.200 0.000 1.084 230 V CA 0.035 62.217 62.300 -0.197 0.000 0.963 230 V CB 1.321 33.090 31.823 -0.090 0.000 1.025 230 V HN 1.660 nan 8.190 nan 0.000 0.432 231 T N 0.514 114.987 114.554 -0.134 0.000 2.928 231 T HA 0.701 5.048 4.350 -0.005 0.000 0.284 231 T C 1.142 175.812 174.700 -0.051 0.000 1.008 231 T CA -0.003 62.019 62.100 -0.131 0.000 1.057 231 T CB 1.652 70.437 68.868 -0.139 0.000 1.018 231 T HN 1.629 nan 8.240 nan 0.000 0.493 232 A N 0.718 123.467 122.820 -0.119 0.000 2.121 232 A HA 0.309 4.625 4.320 -0.005 0.000 0.218 232 A C 0.803 178.387 177.584 -0.000 0.000 1.154 232 A CA 1.135 53.101 52.037 -0.118 0.000 0.679 232 A CB -0.798 18.077 19.000 -0.208 0.000 0.795 232 A HN 1.024 nan 8.150 nan 0.000 0.458 233 E N -1.773 118.390 120.200 -0.061 0.000 2.972 233 E HA 0.098 4.445 4.350 -0.005 0.000 0.311 233 E C -1.326 175.123 176.600 -0.252 0.000 1.132 233 E CA -0.314 56.045 56.400 -0.068 0.000 0.912 233 E CB -0.390 29.254 29.700 -0.093 0.000 1.174 233 E HN 0.201 nan 8.360 nan 0.000 0.462 234 N N 2.982 121.433 118.700 -0.415 0.000 2.475 234 N HA 0.158 4.895 4.740 -0.005 0.000 0.267 234 N C -0.755 174.413 175.510 -0.569 0.000 1.169 234 N CA 0.632 53.263 53.050 -0.698 0.000 0.947 234 N CB 0.396 37.932 38.487 -1.585 0.000 1.061 234 N HN 0.581 nan 8.380 nan 0.000 0.466 235 E N 1.725 121.578 120.200 -0.579 0.000 2.160 235 E HA -0.196 4.151 4.350 -0.005 0.000 0.180 235 E C -1.676 174.703 176.600 -0.368 0.000 1.452 235 E CA 0.055 56.142 56.400 -0.522 0.000 0.683 235 E CB -0.480 28.960 29.700 -0.432 0.000 1.072 235 E HN 0.686 nan 8.360 nan 0.000 0.332 236 P HA -0.233 nan 4.420 nan 0.000 0.219 236 P C 1.377 178.670 177.300 -0.011 0.000 1.146 236 P CA 1.742 64.832 63.100 -0.015 0.000 0.808 236 P CB 0.113 31.915 31.700 0.170 0.000 0.779 237 S N -0.426 115.189 115.700 -0.141 0.000 2.481 237 S HA 0.039 4.505 4.470 -0.005 0.000 0.231 237 S C 2.133 176.617 174.600 -0.194 0.000 0.996 237 S CA 0.747 58.904 58.200 -0.071 0.000 0.942 237 S CB -1.066 62.079 63.200 -0.091 0.000 0.768 237 S HN 0.123 nan 8.310 nan 0.000 0.520 238 A N 1.823 124.417 122.820 -0.377 0.000 1.930 238 A HA 0.271 4.588 4.320 -0.005 0.000 0.217 238 A C 2.231 179.460 177.584 -0.591 0.000 1.175 238 A CA 1.185 52.770 52.037 -0.753 0.000 0.627 238 A CB -1.522 16.695 19.000 -1.304 0.000 0.815 238 A HN 0.675 nan 8.150 nan 0.000 0.443 239 G N -0.846 107.756 108.800 -0.331 0.000 2.882 239 G HA2 0.210 4.167 3.960 -0.005 0.000 0.206 239 G HA3 0.210 4.167 3.960 -0.005 0.000 0.206 239 G C 0.986 175.811 174.900 -0.125 0.000 1.155 239 G CA 0.456 45.443 45.100 -0.188 0.000 0.800 239 G HN 0.449 nan 8.290 nan 0.000 0.524 240 L N -0.613 120.544 121.223 -0.110 0.000 2.664 240 L HA 0.396 4.733 4.340 -0.005 0.000 0.233 240 L C 0.312 177.159 176.870 -0.038 0.000 1.113 240 L CA -0.083 54.725 54.840 -0.053 0.000 0.896 240 L CB 0.262 42.315 42.059 -0.011 0.000 1.163 240 L HN 0.039 nan 8.230 nan 0.000 0.497 241 L N 0.863 122.059 121.223 -0.046 0.000 2.275 241 L HA 0.291 4.628 4.340 -0.005 0.000 0.288 241 L C 0.560 177.452 176.870 0.037 0.000 1.046 241 L CA -0.454 54.389 54.840 0.005 0.000 0.805 241 L CB 1.489 43.569 42.059 0.035 0.000 1.193 241 L HN 0.087 nan 8.230 nan 0.000 0.426 242 S N 1.372 117.085 115.700 0.022 0.000 2.549 242 S HA 0.298 4.765 4.470 -0.005 0.000 0.286 242 S C 1.255 175.873 174.600 0.030 0.000 1.314 242 S CA -0.082 58.130 58.200 0.019 0.000 1.062 242 S CB 0.964 64.167 63.200 0.005 0.000 0.865 242 S HN 1.070 nan 8.310 nan 0.000 0.498 243 G N 0.813 109.629 108.800 0.027 0.000 2.166 243 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.260 243 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.260 243 G C -0.107 174.794 174.900 0.001 0.000 0.986 243 G CA 0.344 45.450 45.100 0.010 0.000 0.683 243 G HN 1.055 nan 8.290 nan 0.000 0.527 244 Y N 1.930 122.181 120.300 -0.081 0.000 2.881 244 Y HA 0.224 4.770 4.550 -0.006 0.000 0.335 244 Y C -0.119 175.692 175.900 -0.148 0.000 1.263 244 Y CA -0.273 57.746 58.100 -0.135 0.000 1.572 244 Y CB 0.941 39.337 38.460 -0.106 0.000 1.237 244 Y HN 0.115 nan 8.280 nan 0.000 0.568 245 P HA -0.066 nan 4.420 nan 0.000 0.224 245 P C -0.359 176.732 177.300 -0.348 0.000 1.157 245 P CA 0.957 63.729 63.100 -0.546 0.000 0.799 245 P CB 0.210 31.482 31.700 -0.713 0.000 0.809 246 F N -0.064 119.671 119.950 -0.358 0.000 2.408 246 F HA 0.367 4.891 4.527 -0.005 0.000 0.325 246 F C 1.021 177.018 175.800 0.327 0.000 1.082 246 F CA -1.724 56.273 58.000 -0.005 0.000 1.032 246 F CB 0.202 39.271 39.000 0.114 0.000 1.259 246 F HN -0.347 nan 8.300 nan 0.000 0.503 247 Q N 1.170 121.344 119.800 0.623 0.000 2.304 247 Q HA 0.173 4.510 4.340 -0.005 0.000 0.315 247 Q C -0.507 175.794 176.000 0.500 0.000 1.075 247 Q CA 0.347 56.429 55.803 0.464 0.000 0.988 247 Q CB 0.288 29.234 28.738 0.346 0.000 1.146 247 Q HN 0.694 nan 8.270 nan 0.000 0.383 248 C N 0.598 120.059 119.300 0.269 0.000 3.311 248 C HA 0.856 5.312 4.460 -0.005 0.000 0.325 248 C C -1.755 173.214 174.990 -0.034 0.000 1.352 248 C CA -1.254 57.839 59.018 0.125 0.000 1.308 248 C CB 0.840 28.634 27.740 0.090 0.000 1.619 248 C HN 0.772 nan 8.230 nan 0.000 0.469 249 L N 2.162 123.331 121.223 -0.090 0.000 2.555 249 L HA 0.721 5.058 4.340 -0.005 0.000 0.264 249 L C 0.274 177.042 176.870 -0.170 0.000 0.972 249 L CA 0.347 55.063 54.840 -0.206 0.000 0.876 249 L CB 1.170 43.080 42.059 -0.249 0.000 1.216 249 L HN 1.365 nan 8.230 nan 0.000 0.415 250 G N 3.341 111.984 108.800 -0.262 0.000 2.406 250 G HA2 0.459 4.416 3.960 -0.005 0.000 0.251 250 G HA3 0.459 4.416 3.960 -0.005 0.000 0.251 250 G C -1.148 173.560 174.900 -0.320 0.000 1.271 250 G CA 0.039 45.032 45.100 -0.178 0.000 0.859 250 G HN 0.398 nan 8.290 nan 0.000 0.540 251 F N 0.349 120.298 119.950 -0.000 0.000 2.573 251 F HA 0.339 4.863 4.527 -0.004 0.000 0.316 251 F C 0.866 176.757 175.800 0.152 0.000 1.148 251 F CA -0.802 57.221 58.000 0.038 0.000 0.940 251 F CB 2.083 41.094 39.000 0.019 0.000 1.214 251 F HN 0.669 nan 8.300 nan 0.000 0.448 252 T N 0.113 114.805 114.554 0.230 0.000 2.813 252 T HA 0.190 4.537 4.350 -0.005 0.000 0.297 252 T C -1.845 172.648 174.700 -0.344 0.000 1.036 252 T CA -1.431 60.690 62.100 0.034 0.000 1.044 252 T CB 0.962 69.830 68.868 -0.000 0.000 0.993 252 T HN 0.325 nan 8.240 nan 0.000 0.535 253 P HA -0.088 nan 4.420 nan 0.000 0.218 253 P C 1.049 178.008 177.300 -0.569 0.000 1.148 253 P CA 1.152 63.388 63.100 -1.440 0.000 0.822 253 P CB 0.068 30.832 31.700 -1.561 0.000 0.784 254 E N -1.484 118.537 120.200 -0.298 0.000 2.106 254 E HA -0.173 4.173 4.350 -0.005 0.000 0.192 254 E C 2.186 178.808 176.600 0.036 0.000 0.984 254 E CA 0.906 57.233 56.400 -0.122 0.000 0.806 254 E CB -1.078 28.572 29.700 -0.084 0.000 0.750 254 E HN 0.504 nan 8.360 nan 0.000 0.458 255 H N -0.050 119.016 119.070 -0.007 0.000 2.357 255 H HA -0.106 4.447 4.556 -0.004 0.000 0.301 255 H C 2.221 177.738 175.328 0.315 0.000 1.082 255 H CA 1.290 57.442 56.048 0.173 0.000 1.342 255 H CB 0.324 30.210 29.762 0.206 0.000 1.389 255 H HN 0.147 nan 8.280 nan 0.000 0.511 256 Q N 0.858 120.818 119.800 0.266 0.000 2.030 256 Q HA -0.223 4.113 4.340 -0.005 0.000 0.204 256 Q C 2.563 178.601 176.000 0.063 0.000 0.986 256 Q CA 1.731 57.584 55.803 0.083 0.000 0.843 256 Q CB -0.105 28.629 28.738 -0.006 0.000 0.904 256 Q HN 0.349 nan 8.270 nan 0.000 0.420 257 R N 0.044 120.535 120.500 -0.014 0.000 2.133 257 R HA -0.231 4.106 4.340 -0.005 0.000 0.245 257 R C 1.485 177.804 176.300 0.033 0.000 1.137 257 R CA 2.303 58.385 56.100 -0.030 0.000 0.947 257 R CB -0.359 29.894 30.300 -0.078 0.000 0.865 257 R HN 0.444 nan 8.270 nan 0.000 0.437 258 D N -0.413 120.054 120.400 0.113 0.000 2.149 258 D HA -0.149 4.487 4.640 -0.005 0.000 0.201 258 D C 1.660 178.084 176.300 0.206 0.000 0.972 258 D CA 0.886 54.967 54.000 0.135 0.000 0.835 258 D CB -0.438 40.436 40.800 0.123 0.000 0.966 258 D HN 0.223 nan 8.370 nan 0.000 0.476 259 F N 1.947 122.021 119.950 0.207 0.000 2.095 259 F HA -0.158 4.365 4.527 -0.005 0.000 0.298 259 F C 2.121 177.926 175.800 0.009 0.000 1.104 259 F CA 1.024 59.154 58.000 0.218 0.000 1.232 259 F CB -0.511 38.692 39.000 0.338 0.000 0.987 259 F HN -0.158 nan 8.300 nan 0.000 0.475 260 I N 0.329 120.720 120.570 -0.299 0.000 2.127 260 I HA -0.334 3.833 4.170 -0.005 0.000 0.241 260 I C 2.752 178.680 176.117 -0.316 0.000 1.075 260 I CA 1.445 62.478 61.300 -0.444 0.000 1.334 260 I CB -1.057 36.796 38.000 -0.246 0.000 1.040 260 I HN 0.249 nan 8.210 nan 0.000 0.405 261 A N 0.568 123.331 122.820 -0.094 0.000 1.883 261 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 261 A C 2.354 179.924 177.584 -0.024 0.000 1.186 261 A CA 1.596 53.650 52.037 0.028 0.000 0.624 261 A CB -0.393 18.632 19.000 0.042 0.000 0.822 261 A HN 0.272 nan 8.150 nan 0.000 0.444 262 R N -0.776 119.697 120.500 -0.047 0.000 2.140 262 R HA 0.080 4.416 4.340 -0.005 0.000 0.213 262 R C 0.648 176.908 176.300 -0.065 0.000 1.059 262 R CA 1.304 57.392 56.100 -0.020 0.000 1.000 262 R CB -0.275 30.048 30.300 0.039 0.000 0.910 262 R HN 0.633 nan 8.270 nan 0.000 0.455 263 D N -0.700 119.600 120.400 -0.167 0.000 3.165 263 D HA -0.019 4.618 4.640 -0.005 0.000 0.264 263 D C 1.751 177.788 176.300 -0.439 0.000 1.363 263 D CA -0.178 53.721 54.000 -0.167 0.000 1.166 263 D CB -0.266 40.621 40.800 0.146 0.000 1.291 263 D HN -0.086 nan 8.370 nan 0.000 0.390 264 L N 2.180 122.870 121.223 -0.888 0.000 2.027 264 L HA 0.060 4.396 4.340 -0.005 0.000 0.206 264 L C 2.213 178.613 176.870 -0.784 0.000 1.074 264 L CA 2.300 56.553 54.840 -0.978 0.000 0.745 264 L CB -1.031 40.146 42.059 -1.471 0.000 0.898 264 L HN 0.114 nan 8.230 nan 0.000 0.433 265 G N -0.354 107.880 108.800 -0.943 0.000 2.511 265 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.216 265 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.216 265 G C -0.604 173.590 174.900 -1.176 0.000 1.218 265 G CA 0.992 45.203 45.100 -1.481 0.000 0.788 265 G HN 0.366 nan 8.290 nan 0.000 0.560 266 P HA -0.084 nan 4.420 nan 0.000 0.215 266 P C 2.073 179.240 177.300 -0.221 0.000 1.157 266 P CA 2.078 64.978 63.100 -0.333 0.000 0.874 266 P CB -0.362 31.225 31.700 -0.189 0.000 0.790 267 T N -0.274 114.132 114.554 -0.247 0.000 2.708 267 T HA -0.099 4.248 4.350 -0.005 0.000 0.266 267 T C 1.833 176.460 174.700 -0.122 0.000 1.037 267 T CA 1.076 63.089 62.100 -0.145 0.000 1.146 267 T CB -0.973 67.816 68.868 -0.131 0.000 0.865 267 T HN 0.050 nan 8.240 nan 0.000 0.435 268 L N 0.709 121.814 121.223 -0.196 0.000 2.046 268 L HA -0.103 4.234 4.340 -0.005 0.000 0.208 268 L C 3.034 179.888 176.870 -0.027 0.000 1.077 268 L CA 1.255 56.025 54.840 -0.117 0.000 0.747 268 L CB -0.628 41.315 42.059 -0.193 0.000 0.896 268 L HN 0.261 nan 8.230 nan 0.000 0.432 269 A N -0.209 122.584 122.820 -0.046 0.000 1.933 269 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 269 A C 1.991 179.590 177.584 0.026 0.000 1.175 269 A CA 1.913 53.977 52.037 0.046 0.000 0.628 269 A CB -0.588 18.471 19.000 0.099 0.000 0.814 269 A HN 0.423 nan 8.150 nan 0.000 0.444 270 N N 0.050 118.745 118.700 -0.007 0.000 2.521 270 N HA -0.027 4.710 4.740 -0.005 0.000 0.188 270 N C 0.644 176.156 175.510 0.003 0.000 1.146 270 N CA 0.789 53.833 53.050 -0.011 0.000 0.893 270 N CB -0.260 38.215 38.487 -0.019 0.000 0.975 270 N HN 0.566 nan 8.380 nan 0.000 0.451 271 S N -2.138 113.579 115.700 0.028 0.000 2.713 271 S HA 0.202 4.668 4.470 -0.005 0.000 0.283 271 S C 1.403 176.014 174.600 0.019 0.000 1.161 271 S CA -0.109 58.100 58.200 0.015 0.000 0.999 271 S CB 0.947 64.176 63.200 0.048 0.000 1.039 271 S HN 0.241 nan 8.310 nan 0.000 0.548 272 T N -1.741 112.724 114.554 -0.149 0.000 3.113 272 T HA -0.013 4.334 4.350 -0.005 0.000 0.263 272 T C 0.612 175.074 174.700 -0.396 0.000 1.143 272 T CA 0.726 62.695 62.100 -0.218 0.000 1.090 272 T CB -0.728 67.939 68.868 -0.336 0.000 0.922 272 T HN 0.754 nan 8.240 nan 0.000 0.521 273 H N 1.017 120.071 119.070 -0.026 0.000 2.524 273 H HA 0.187 4.740 4.556 -0.005 0.000 0.299 273 H C 1.419 176.663 175.328 -0.140 0.000 1.074 273 H CA 0.330 56.318 56.048 -0.100 0.000 1.115 273 H CB -0.439 29.299 29.762 -0.040 0.000 1.522 273 H HN 0.837 nan 8.280 nan 0.000 0.543 274 H N -0.962 118.121 119.070 0.021 0.000 2.518 274 H HA -0.027 4.526 4.556 -0.005 0.000 0.289 274 H C 1.282 176.609 175.328 -0.001 0.000 1.051 274 H CA 0.866 56.914 56.048 0.001 0.000 1.280 274 H CB 0.098 29.852 29.762 -0.013 0.000 1.380 274 H HN 0.051 nan 8.280 nan 0.000 0.566 275 N N 0.834 119.319 118.700 -0.359 0.000 2.457 275 N HA -0.014 4.723 4.740 -0.005 0.000 0.180 275 N C -0.082 175.366 175.510 -0.104 0.000 1.050 275 N CA 0.386 53.335 53.050 -0.169 0.000 0.906 275 N CB 0.196 38.563 38.487 -0.200 0.000 0.968 275 N HN 0.189 nan 8.380 nan 0.000 0.445 276 V N 3.722 123.585 119.914 -0.085 0.000 2.540 276 V HA -0.037 4.079 4.120 -0.005 0.000 0.297 276 V C 0.943 176.919 176.094 -0.196 0.000 1.024 276 V CA 0.000 62.238 62.300 -0.104 0.000 1.105 276 V CB 0.279 32.082 31.823 -0.034 0.000 0.938 276 V HN 0.131 nan 8.190 nan 0.000 0.482 277 R N 3.499 123.784 120.500 -0.357 0.000 2.637 277 R HA 0.517 4.854 4.340 -0.005 0.000 0.269 277 R C -0.515 175.576 176.300 -0.348 0.000 1.089 277 R CA -0.789 55.068 56.100 -0.405 0.000 1.177 277 R CB 0.670 30.556 30.300 -0.691 0.000 1.091 277 R HN 0.512 nan 8.270 nan 0.000 0.540 278 L N 1.761 122.841 121.223 -0.238 0.000 2.349 278 L HA 0.408 4.745 4.340 -0.005 0.000 0.278 278 L C -1.215 175.540 176.870 -0.191 0.000 0.996 278 L CA -0.223 54.480 54.840 -0.228 0.000 0.825 278 L CB 1.214 43.150 42.059 -0.206 0.000 1.243 278 L HN 0.394 nan 8.230 nan 0.000 0.412 279 L N 5.755 126.839 121.223 -0.232 0.000 2.317 279 L HA 0.589 4.926 4.340 -0.005 0.000 0.281 279 L C 0.310 177.082 176.870 -0.163 0.000 1.024 279 L CA -0.721 54.006 54.840 -0.188 0.000 0.810 279 L CB 1.663 43.588 42.059 -0.224 0.000 1.240 279 L HN 0.751 nan 8.230 nan 0.000 0.427 280 M N 1.895 121.416 119.600 -0.133 0.000 2.513 280 M HA 0.537 5.014 4.480 -0.005 0.000 0.291 280 M C 0.588 176.810 176.300 -0.130 0.000 1.190 280 M CA -0.363 54.870 55.300 -0.111 0.000 0.960 280 M CB 1.494 34.054 32.600 -0.066 0.000 1.517 280 M HN 0.522 nan 8.290 nan 0.000 0.499 281 L N 0.206 121.343 121.223 -0.142 0.000 3.982 281 L HA -0.351 3.986 4.340 -0.005 0.000 0.053 281 L C 0.201 176.804 176.870 -0.445 0.000 4.145 281 L CA 2.953 57.569 54.840 -0.374 0.000 0.834 281 L CB -1.731 40.133 42.059 -0.325 0.000 3.418 281 L HN 1.191 nan 8.230 nan 0.000 0.928 282 D N 0.520 120.711 120.400 -0.348 0.000 2.718 282 D HA -0.075 4.562 4.640 -0.005 0.000 0.242 282 D C -0.488 175.346 176.300 -0.777 0.000 1.123 282 D CA 1.375 55.159 54.000 -0.359 0.000 0.690 282 D CB -0.894 39.731 40.800 -0.291 0.000 1.059 282 D HN 0.758 nan 8.370 nan 0.000 0.429 283 D N -0.772 119.188 120.400 -0.732 0.000 2.768 283 D HA 0.168 4.805 4.640 -0.005 0.000 0.327 283 D C -0.399 175.623 176.300 -0.464 0.000 1.302 283 D CA -0.409 53.103 54.000 -0.813 0.000 0.897 283 D CB 0.705 41.046 40.800 -0.766 0.000 1.420 283 D HN -0.093 nan 8.370 nan 0.000 0.494 284 Q N 0.597 120.201 119.800 -0.326 0.000 2.386 284 Q HA 0.065 4.402 4.340 -0.005 0.000 0.282 284 Q C 1.082 177.000 176.000 -0.137 0.000 1.050 284 Q CA 0.405 56.125 55.803 -0.138 0.000 0.918 284 Q CB 0.392 29.065 28.738 -0.107 0.000 1.266 284 Q HN 0.500 nan 8.270 nan 0.000 0.423 285 R N 0.982 121.447 120.500 -0.057 0.000 2.189 285 R HA -0.123 4.214 4.340 -0.005 0.000 0.218 285 R C 1.825 178.091 176.300 -0.057 0.000 1.074 285 R CA 1.190 57.261 56.100 -0.050 0.000 0.991 285 R CB -0.749 29.543 30.300 -0.014 0.000 0.883 285 R HN 0.490 nan 8.270 nan 0.000 0.457 286 L N -0.523 120.655 121.223 -0.075 0.000 2.261 286 L HA -0.019 4.317 4.340 -0.005 0.000 0.216 286 L C 1.655 178.512 176.870 -0.022 0.000 1.114 286 L CA 1.538 56.340 54.840 -0.063 0.000 0.777 286 L CB -0.482 41.522 42.059 -0.091 0.000 0.910 286 L HN 0.135 nan 8.230 nan 0.000 0.440 287 L N -0.502 120.696 121.223 -0.042 0.000 2.552 287 L HA 0.156 4.492 4.340 -0.005 0.000 0.227 287 L C 0.757 177.717 176.870 0.150 0.000 1.146 287 L CA 0.022 54.884 54.840 0.037 0.000 0.858 287 L CB -0.194 41.725 42.059 -0.234 0.000 0.969 287 L HN 0.249 nan 8.230 nan 0.000 0.451 288 L N 0.509 121.778 121.223 0.075 0.000 2.344 288 L HA 0.282 4.618 4.340 -0.005 0.000 0.272 288 L C -1.311 175.627 176.870 0.113 0.000 1.035 288 L CA -1.544 53.362 54.840 0.110 0.000 0.807 288 L CB 1.306 43.400 42.059 0.059 0.000 1.237 288 L HN -0.212 nan 8.230 nan 0.000 0.442 289 P HA -0.070 nan 4.420 nan 0.000 0.249 289 P C 0.977 178.403 177.300 0.210 0.000 1.229 289 P CA 0.616 63.824 63.100 0.179 0.000 0.788 289 P CB 0.128 31.939 31.700 0.185 0.000 1.072 290 H N -0.311 118.841 119.070 0.137 0.000 2.265 290 H HA -0.192 4.361 4.556 -0.006 0.000 0.293 290 H C 1.577 176.982 175.328 0.129 0.000 1.089 290 H CA 2.288 58.410 56.048 0.123 0.000 1.244 290 H CB -0.936 28.894 29.762 0.112 0.000 1.355 290 H HN 0.031 nan 8.280 nan 0.000 0.485 291 W N 0.468 121.702 121.300 -0.109 0.000 2.338 291 W HA -0.126 4.531 4.660 -0.005 0.000 0.304 291 W C 2.914 179.294 176.519 -0.231 0.000 1.212 291 W CA 2.300 59.531 57.345 -0.190 0.000 1.264 291 W CB -0.795 28.608 29.460 -0.095 0.000 1.142 291 W HN 0.397 nan 8.180 nan 0.000 0.512 292 A N 0.095 122.936 122.820 0.036 0.000 1.877 292 A HA -0.222 4.095 4.320 -0.005 0.000 0.216 292 A C 1.965 179.317 177.584 -0.386 0.000 1.186 292 A CA 1.946 53.858 52.037 -0.207 0.000 0.620 292 A CB -0.664 18.247 19.000 -0.148 0.000 0.822 292 A HN 0.295 nan 8.150 nan 0.000 0.443 293 K N -0.386 119.960 120.400 -0.091 0.000 2.026 293 K HA -0.092 4.225 4.320 -0.005 0.000 0.208 293 K C 1.923 178.451 176.600 -0.121 0.000 1.048 293 K CA 1.467 57.785 56.287 0.052 0.000 0.929 293 K CB -0.504 32.072 32.500 0.127 0.000 0.713 293 K HN 0.310 nan 8.250 nan 0.000 0.439 294 V N 1.233 120.976 119.914 -0.285 0.000 2.255 294 V HA -0.237 3.879 4.120 -0.005 0.000 0.247 294 V C 2.342 178.300 176.094 -0.226 0.000 1.051 294 V CA 1.675 63.794 62.300 -0.302 0.000 1.018 294 V CB -0.358 31.172 31.823 -0.489 0.000 0.641 294 V HN 0.089 nan 8.190 nan 0.000 0.445 295 V N -0.538 119.229 119.914 -0.245 0.000 2.323 295 V HA -0.136 3.980 4.120 -0.005 0.000 0.244 295 V C 2.071 178.046 176.094 -0.198 0.000 1.041 295 V CA 1.710 63.892 62.300 -0.196 0.000 1.025 295 V CB -0.430 31.295 31.823 -0.164 0.000 0.656 295 V HN 0.435 nan 8.190 nan 0.000 0.451 296 L N -0.495 120.538 121.223 -0.317 0.000 2.509 296 L HA 0.022 4.358 4.340 -0.005 0.000 0.222 296 L C 2.112 178.924 176.870 -0.098 0.000 1.123 296 L CA 0.656 55.290 54.840 -0.343 0.000 0.856 296 L CB -0.488 41.075 42.059 -0.827 0.000 0.985 296 L HN 0.271 nan 8.230 nan 0.000 0.456 297 T N -1.347 113.193 114.554 -0.024 0.000 3.160 297 T HA -0.053 4.294 4.350 -0.005 0.000 0.257 297 T C 0.312 175.015 174.700 0.005 0.000 1.147 297 T CA 0.520 62.659 62.100 0.065 0.000 1.064 297 T CB -0.290 68.624 68.868 0.078 0.000 0.949 297 T HN 0.123 nan 8.240 nan 0.000 0.526 298 D N 0.901 121.281 120.400 -0.034 0.000 2.460 298 D HA 0.277 4.914 4.640 -0.005 0.000 0.232 298 D C -2.062 174.212 176.300 -0.043 0.000 1.079 298 D CA -2.700 51.278 54.000 -0.036 0.000 0.864 298 D CB 1.877 42.650 40.800 -0.045 0.000 1.048 298 D HN -0.107 nan 8.370 nan 0.000 0.523 299 P HA -0.123 nan 4.420 nan 0.000 0.217 299 P C 0.959 178.206 177.300 -0.088 0.000 1.148 299 P CA 0.869 63.934 63.100 -0.059 0.000 0.828 299 P CB 0.420 32.090 31.700 -0.050 0.000 0.783 300 E N -0.964 119.200 120.200 -0.060 0.000 2.208 300 E HA -0.034 4.313 4.350 -0.005 0.000 0.193 300 E C 1.911 178.518 176.600 0.012 0.000 0.988 300 E CA 1.002 57.375 56.400 -0.045 0.000 0.828 300 E CB -0.415 29.282 29.700 -0.005 0.000 0.763 300 E HN 0.197 nan 8.360 nan 0.000 0.478 301 A N 1.350 124.171 122.820 0.002 0.000 1.861 301 A HA 0.135 4.452 4.320 -0.005 0.000 0.212 301 A C 2.400 179.978 177.584 -0.010 0.000 1.199 301 A CA 1.307 53.361 52.037 0.028 0.000 0.613 301 A CB -0.538 18.446 19.000 -0.028 0.000 0.846 301 A HN 0.227 nan 8.150 nan 0.000 0.446 302 A N 1.258 124.035 122.820 -0.072 0.000 1.978 302 A HA -0.197 4.120 4.320 -0.005 0.000 0.220 302 A C 2.046 179.562 177.584 -0.114 0.000 1.170 302 A CA 1.948 53.930 52.037 -0.092 0.000 0.636 302 A CB -0.637 18.311 19.000 -0.086 0.000 0.810 302 A HN 0.694 nan 8.150 nan 0.000 0.448 303 K N -1.586 118.693 120.400 -0.203 0.000 2.360 303 K HA -0.149 4.168 4.320 -0.005 0.000 0.201 303 K C 1.100 177.507 176.600 -0.321 0.000 1.046 303 K CA 1.644 57.749 56.287 -0.304 0.000 0.945 303 K CB -0.428 31.797 32.500 -0.459 0.000 0.750 303 K HN 0.631 nan 8.250 nan 0.000 0.464 304 Y N 0.962 121.209 120.300 -0.089 0.000 2.449 304 Y HA 0.173 4.720 4.550 -0.006 0.000 0.254 304 Y C 0.406 176.236 175.900 -0.116 0.000 1.140 304 Y CA -0.800 57.233 58.100 -0.111 0.000 1.272 304 Y CB 1.201 39.569 38.460 -0.153 0.000 1.114 304 Y HN -0.208 nan 8.280 nan 0.000 0.525 305 V N 0.442 120.371 119.914 0.025 0.000 2.370 305 V HA 0.054 4.171 4.120 -0.005 0.000 0.283 305 V C 0.417 176.508 176.094 -0.004 0.000 1.023 305 V CA -0.421 61.863 62.300 -0.027 0.000 0.857 305 V CB 1.197 32.973 31.823 -0.078 0.000 0.985 305 V HN 0.283 nan 8.190 nan 0.000 0.443 306 H N 3.790 122.799 119.070 -0.103 0.000 2.465 306 H HA 0.447 5.000 4.556 -0.005 0.000 0.289 306 H C 0.718 176.007 175.328 -0.066 0.000 1.022 306 H CA 1.002 56.999 56.048 -0.084 0.000 1.340 306 H CB 0.677 30.369 29.762 -0.118 0.000 1.437 306 H HN 0.757 nan 8.280 nan 0.000 0.539 307 G N -0.706 107.993 108.800 -0.169 0.000 2.600 307 G HA2 0.440 4.397 3.960 -0.005 0.000 0.293 307 G HA3 0.440 4.397 3.960 -0.005 0.000 0.293 307 G C -1.655 173.180 174.900 -0.108 0.000 1.408 307 G CA -0.737 44.257 45.100 -0.176 0.000 0.782 307 G HN 0.124 nan 8.290 nan 0.000 0.482 308 I N 1.173 121.705 120.570 -0.064 0.000 2.389 308 I HA 0.564 4.731 4.170 -0.005 0.000 0.288 308 I C 0.518 176.628 176.117 -0.011 0.000 0.999 308 I CA -0.696 60.571 61.300 -0.055 0.000 1.129 308 I CB 1.964 39.938 38.000 -0.044 0.000 1.288 308 I HN 0.630 nan 8.210 nan 0.000 0.444 309 A N 6.824 129.625 122.820 -0.031 0.000 2.301 309 A HA 0.744 5.061 4.320 -0.005 0.000 0.298 309 A C -0.219 177.351 177.584 -0.023 0.000 1.185 309 A CA -0.441 51.617 52.037 0.035 0.000 0.830 309 A CB 0.741 19.761 19.000 0.033 0.000 1.112 309 A HN 0.610 nan 8.150 nan 0.000 0.508 310 V N 0.761 120.683 119.914 0.012 0.000 2.919 310 V HA 0.648 4.765 4.120 -0.005 0.000 0.316 310 V C -0.359 175.812 176.094 0.128 0.000 1.077 310 V CA -0.801 61.507 62.300 0.012 0.000 0.977 310 V CB 1.378 33.213 31.823 0.020 0.000 1.039 310 V HN 0.913 nan 8.190 nan 0.000 0.441 311 H N 1.571 120.580 119.070 -0.102 0.000 2.573 311 H HA 0.343 4.896 4.556 -0.005 0.000 0.351 311 H C -0.691 174.712 175.328 0.125 0.000 1.163 311 H CA -0.554 55.443 56.048 -0.086 0.000 1.205 311 H CB 2.035 31.730 29.762 -0.113 0.000 1.605 311 H HN 0.786 nan 8.280 nan 0.000 0.525 312 W N 0.719 122.059 121.300 0.067 0.000 2.812 312 W HA -0.033 4.623 4.660 -0.006 0.000 0.263 312 W C 1.799 178.380 176.519 0.103 0.000 1.284 312 W CA -0.236 57.133 57.345 0.039 0.000 1.430 312 W CB -0.879 28.561 29.460 -0.032 0.000 1.088 312 W HN 0.740 nan 8.180 nan 0.000 0.623 313 Y N 1.115 121.572 120.300 0.262 0.000 2.038 313 Y HA -0.307 4.239 4.550 -0.005 0.000 0.266 313 Y C 1.894 177.946 175.900 0.253 0.000 1.220 313 Y CA 2.267 60.503 58.100 0.226 0.000 1.107 313 Y CB -0.555 38.016 38.460 0.185 0.000 0.932 313 Y HN -0.263 nan 8.280 nan 0.000 0.500 314 L N 0.424 121.811 121.223 0.273 0.000 2.728 314 L HA 0.022 4.359 4.340 -0.005 0.000 0.235 314 L C 0.918 177.659 176.870 -0.215 0.000 1.197 314 L CA -0.112 54.706 54.840 -0.038 0.000 0.992 314 L CB -0.287 41.726 42.059 -0.076 0.000 1.263 314 L HN 0.189 nan 8.230 nan 0.000 0.484 315 D N 1.081 121.486 120.400 0.008 0.000 2.221 315 D HA -0.229 4.408 4.640 -0.005 0.000 0.204 315 D C 1.957 178.216 176.300 -0.069 0.000 0.982 315 D CA 1.379 55.361 54.000 -0.030 0.000 0.857 315 D CB -0.001 40.788 40.800 -0.019 0.000 0.934 315 D HN 0.502 nan 8.370 nan 0.000 0.475 316 F N -0.322 119.606 119.950 -0.036 0.000 2.293 316 F HA 0.019 4.543 4.527 -0.005 0.000 0.300 316 F C 1.805 177.597 175.800 -0.015 0.000 1.086 316 F CA 0.555 58.537 58.000 -0.030 0.000 1.375 316 F CB -0.898 38.083 39.000 -0.031 0.000 1.045 316 F HN -0.093 nan 8.300 nan 0.000 0.516 317 L N 0.377 121.159 121.223 -0.735 0.000 2.291 317 L HA 0.205 4.542 4.340 -0.005 0.000 0.214 317 L C 0.906 177.651 176.870 -0.208 0.000 1.120 317 L CA 0.502 55.063 54.840 -0.464 0.000 0.799 317 L CB -0.668 41.061 42.059 -0.550 0.000 0.925 317 L HN 0.326 nan 8.230 nan 0.000 0.446 318 A N 0.200 122.917 122.820 -0.171 0.000 2.429 318 A HA 0.610 4.927 4.320 -0.005 0.000 0.289 318 A C -2.603 174.923 177.584 -0.097 0.000 1.043 318 A CA -1.127 50.845 52.037 -0.109 0.000 0.722 318 A CB 0.939 19.878 19.000 -0.101 0.000 1.243 318 A HN -0.209 nan 8.150 nan 0.000 0.415 319 P HA 0.281 nan 4.420 nan 0.000 0.272 319 P C 0.977 178.162 177.300 -0.191 0.000 1.223 319 P CA 0.335 63.366 63.100 -0.114 0.000 0.784 319 P CB 1.275 32.923 31.700 -0.088 0.000 0.923 320 A N 2.876 125.518 122.820 -0.296 0.000 1.908 320 A HA -0.212 4.104 4.320 -0.005 0.000 0.218 320 A C 2.247 179.440 177.584 -0.653 0.000 1.181 320 A CA 1.866 53.610 52.037 -0.488 0.000 0.627 320 A CB -1.114 17.483 19.000 -0.671 0.000 0.818 320 A HN 0.638 nan 8.150 nan 0.000 0.445 321 K N -0.407 119.587 120.400 -0.676 0.000 2.057 321 K HA -0.043 4.274 4.320 -0.005 0.000 0.206 321 K C 2.031 178.545 176.600 -0.144 0.000 1.050 321 K CA 1.155 57.176 56.287 -0.442 0.000 0.935 321 K CB -0.300 32.092 32.500 -0.180 0.000 0.715 321 K HN 0.361 nan 8.250 nan 0.000 0.439 322 A N 0.420 123.172 122.820 -0.113 0.000 2.121 322 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 322 A C 1.831 179.402 177.584 -0.022 0.000 1.154 322 A CA 1.877 53.889 52.037 -0.042 0.000 0.679 322 A CB -0.422 18.555 19.000 -0.038 0.000 0.795 322 A HN 0.657 nan 8.150 nan 0.000 0.458 323 T N -3.332 111.191 114.554 -0.053 0.000 3.391 323 T HA 0.215 4.562 4.350 -0.005 0.000 0.233 323 T C 1.799 176.515 174.700 0.026 0.000 0.960 323 T CA 0.519 62.611 62.100 -0.013 0.000 1.342 323 T CB -0.641 68.203 68.868 -0.040 0.000 1.124 323 T HN 0.103 nan 8.240 nan 0.000 0.396 324 L N 1.458 122.681 121.223 -0.000 0.000 2.017 324 L HA 0.126 4.463 4.340 -0.005 0.000 0.208 324 L C 3.151 180.154 176.870 0.220 0.000 1.073 324 L CA 1.772 56.669 54.840 0.095 0.000 0.745 324 L CB -1.156 40.947 42.059 0.075 0.000 0.894 324 L HN 0.586 nan 8.230 nan 0.000 0.432 325 G N -0.355 108.556 108.800 0.185 0.000 2.421 325 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.216 325 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.216 325 G C 1.474 176.521 174.900 0.246 0.000 1.171 325 G CA 0.908 46.234 45.100 0.377 0.000 0.775 325 G HN 0.328 nan 8.290 nan 0.000 0.543 326 E N 0.334 120.616 120.200 0.137 0.000 2.106 326 E HA -0.063 4.284 4.350 -0.005 0.000 0.192 326 E C 2.612 179.276 176.600 0.105 0.000 0.984 326 E CA 1.629 58.089 56.400 0.099 0.000 0.806 326 E CB -0.530 29.210 29.700 0.066 0.000 0.750 326 E HN 0.318 nan 8.360 nan 0.000 0.458 327 T N 0.100 114.743 114.554 0.150 0.000 2.708 327 T HA -0.198 4.149 4.350 -0.005 0.000 0.266 327 T C 1.636 176.451 174.700 0.191 0.000 1.037 327 T CA 1.418 63.646 62.100 0.212 0.000 1.146 327 T CB -0.554 68.428 68.868 0.191 0.000 0.865 327 T HN 0.384 nan 8.240 nan 0.000 0.435 328 H N 1.274 120.372 119.070 0.047 0.000 2.352 328 H HA -0.035 4.517 4.556 -0.005 0.000 0.299 328 H C 2.634 177.893 175.328 -0.115 0.000 1.097 328 H CA 1.663 57.654 56.048 -0.095 0.000 1.311 328 H CB -0.052 29.449 29.762 -0.435 0.000 1.377 328 H HN 0.225 nan 8.280 nan 0.000 0.504 329 R N 0.214 120.654 120.500 -0.099 0.000 2.096 329 R HA -0.075 4.262 4.340 -0.005 0.000 0.235 329 R C 2.526 178.680 176.300 -0.244 0.000 1.127 329 R CA 1.162 57.178 56.100 -0.141 0.000 0.968 329 R CB 0.019 30.306 30.300 -0.021 0.000 0.861 329 R HN 0.323 nan 8.270 nan 0.000 0.440 330 L N -0.965 120.089 121.223 -0.282 0.000 2.270 330 L HA 0.080 4.416 4.340 -0.005 0.000 0.210 330 L C 0.153 176.391 176.870 -1.053 0.000 1.104 330 L CA 0.535 55.005 54.840 -0.616 0.000 0.804 330 L CB 0.322 42.011 42.059 -0.616 0.000 0.937 330 L HN 0.062 nan 8.230 nan 0.000 0.450 331 F N -0.595 119.273 119.950 -0.136 0.000 2.708 331 F HA 0.292 4.816 4.527 -0.006 0.000 0.344 331 F C -1.791 173.875 175.800 -0.223 0.000 1.447 331 F CA -1.327 56.592 58.000 -0.136 0.000 1.140 331 F CB 0.594 39.543 39.000 -0.085 0.000 1.657 331 F HN -0.185 nan 8.300 nan 0.000 0.598 332 P HA -0.064 nan 4.420 nan 0.000 0.233 332 P C 0.389 177.567 177.300 -0.203 0.000 1.167 332 P CA 1.102 63.879 63.100 -0.540 0.000 0.770 332 P CB 0.387 31.797 31.700 -0.483 0.000 0.837 333 N N -0.604 118.056 118.700 -0.066 0.000 2.268 333 N HA 0.048 4.785 4.740 -0.005 0.000 0.204 333 N C -0.088 175.418 175.510 -0.006 0.000 1.124 333 N CA 0.444 53.488 53.050 -0.011 0.000 0.838 333 N CB 0.267 38.752 38.487 -0.003 0.000 0.994 333 N HN 0.056 nan 8.380 nan 0.000 0.489 334 T N 2.410 116.970 114.554 0.010 0.000 2.788 334 T HA 0.313 4.660 4.350 -0.005 0.000 0.296 334 T C 0.490 175.182 174.700 -0.014 0.000 1.009 334 T CA -0.747 61.332 62.100 -0.035 0.000 0.949 334 T CB 0.926 69.771 68.868 -0.039 0.000 0.946 334 T HN 0.096 nan 8.240 nan 0.000 0.453 335 M N 3.576 123.126 119.600 -0.084 0.000 2.252 335 M HA 0.416 4.893 4.480 -0.005 0.000 0.333 335 M C -0.969 175.341 176.300 0.018 0.000 1.111 335 M CA 0.274 55.564 55.300 -0.015 0.000 1.140 335 M CB -0.267 32.304 32.600 -0.049 0.000 1.538 335 M HN 0.350 nan 8.290 nan 0.000 0.448 336 L N 3.590 124.852 121.223 0.065 0.000 2.309 336 L HA 0.714 5.051 4.340 -0.005 0.000 0.282 336 L C -1.046 175.843 176.870 0.032 0.000 1.036 336 L CA -0.323 54.549 54.840 0.054 0.000 0.806 336 L CB 1.250 43.349 42.059 0.067 0.000 1.220 336 L HN 0.836 nan 8.230 nan 0.000 0.429 337 F N 2.117 121.964 119.950 -0.171 0.000 2.581 337 F HA 0.676 5.199 4.527 -0.006 0.000 0.311 337 F C -0.502 175.118 175.800 -0.301 0.000 1.113 337 F CA -0.699 57.131 58.000 -0.283 0.000 0.935 337 F CB 1.578 40.513 39.000 -0.109 0.000 1.232 337 F HN 0.419 nan 8.300 nan 0.000 0.445 338 A N 3.465 125.687 122.820 -0.996 0.000 2.391 338 A HA 0.442 4.759 4.320 -0.005 0.000 0.316 338 A C 0.525 177.688 177.584 -0.702 0.000 1.381 338 A CA 0.248 51.859 52.037 -0.710 0.000 0.998 338 A CB -0.178 18.382 19.000 -0.733 0.000 1.147 338 A HN 0.951 nan 8.150 nan 0.000 0.545 339 S N 1.390 116.954 115.700 -0.226 0.000 2.503 339 S HA 0.122 4.589 4.470 -0.005 0.000 0.217 339 S C 0.452 174.887 174.600 -0.275 0.000 0.999 339 S CA 0.465 58.658 58.200 -0.011 0.000 0.914 339 S CB 0.116 63.426 63.200 0.184 0.000 0.782 339 S HN 0.727 nan 8.310 nan 0.000 0.520 340 E N 0.888 120.745 120.200 -0.573 0.000 2.731 340 E HA 0.535 4.882 4.350 -0.005 0.000 0.248 340 E C -1.313 174.831 176.600 -0.760 0.000 1.084 340 E CA -0.333 55.617 56.400 -0.750 0.000 0.776 340 E CB 1.203 30.071 29.700 -1.386 0.000 1.404 340 E HN 0.396 nan 8.360 nan 0.000 0.395 341 A N 3.261 125.558 122.820 -0.873 0.000 3.015 341 A HA 0.316 4.633 4.320 -0.005 0.000 0.293 341 A C -0.523 176.516 177.584 -0.907 0.000 1.572 341 A CA -0.386 50.614 52.037 -1.729 0.000 1.274 341 A CB -0.240 17.710 19.000 -1.749 0.000 1.156 341 A HN 0.505 nan 8.150 nan 0.000 0.562 342 C N 2.449 121.546 119.300 -0.338 0.000 2.505 342 C HA 0.638 5.095 4.460 -0.005 0.000 0.342 342 C C -0.261 174.889 174.990 0.266 0.000 1.121 342 C CA -0.398 58.658 59.018 0.064 0.000 1.306 342 C CB 0.244 28.115 27.740 0.219 0.000 1.897 342 C HN 0.739 nan 8.230 nan 0.000 0.446 343 V N 5.026 125.091 119.914 0.251 0.000 3.302 343 V HA 0.874 4.991 4.120 -0.005 0.000 0.316 343 V C 0.849 176.954 176.094 0.017 0.000 1.111 343 V CA 0.409 62.822 62.300 0.188 0.000 1.029 343 V CB 1.931 33.834 31.823 0.134 0.000 1.170 343 V HN 1.159 nan 8.190 nan 0.000 0.452 344 G N 1.527 110.209 108.800 -0.196 0.000 2.351 344 G HA2 0.336 4.293 3.960 -0.005 0.000 0.287 344 G HA3 0.336 4.293 3.960 -0.005 0.000 0.287 344 G C 0.070 174.791 174.900 -0.299 0.000 1.159 344 G CA 0.338 45.154 45.100 -0.474 0.000 0.929 344 G HN 0.934 nan 8.290 nan 0.000 0.435 345 S N 2.300 117.880 115.700 -0.200 0.000 2.515 345 S HA 0.112 4.579 4.470 -0.005 0.000 0.285 345 S C 0.808 175.218 174.600 -0.317 0.000 1.265 345 S CA -0.334 57.761 58.200 -0.175 0.000 1.079 345 S CB 0.065 63.254 63.200 -0.019 0.000 0.877 345 S HN 0.486 nan 8.310 nan 0.000 0.493 346 K N 4.239 124.337 120.400 -0.504 0.000 2.484 346 K HA 0.037 4.354 4.320 -0.005 0.000 0.280 346 K C 1.004 177.139 176.600 -0.775 0.000 1.013 346 K CA 0.254 56.017 56.287 -0.875 0.000 1.029 346 K CB 0.017 31.553 32.500 -1.606 0.000 0.902 346 K HN 0.734 nan 8.250 nan 0.000 0.481 347 F N 1.390 121.077 119.950 -0.438 0.000 2.287 347 F HA -0.149 4.375 4.527 -0.005 0.000 0.301 347 F C 0.940 176.771 175.800 0.052 0.000 1.069 347 F CA 0.553 58.495 58.000 -0.097 0.000 1.372 347 F CB -0.390 38.643 39.000 0.056 0.000 1.056 347 F HN 0.696 nan 8.300 nan 0.000 0.523 348 W N 0.908 121.914 121.300 -0.489 0.000 3.132 348 W HA 0.515 5.171 4.660 -0.006 0.000 0.364 348 W C -0.322 176.119 176.519 -0.129 0.000 1.129 348 W CA -0.897 56.251 57.345 -0.328 0.000 1.815 348 W CB -0.835 28.282 29.460 -0.573 0.000 1.099 348 W HN -0.101 nan 8.180 nan 0.000 0.605 349 E N 1.426 121.377 120.200 -0.414 0.000 2.222 349 E HA 0.206 4.553 4.350 -0.005 0.000 0.267 349 E C -0.030 176.531 176.600 -0.066 0.000 0.963 349 E CA -0.947 55.311 56.400 -0.236 0.000 0.837 349 E CB 1.474 30.927 29.700 -0.412 0.000 1.183 349 E HN 0.024 nan 8.360 nan 0.000 0.403 350 Q N 0.478 120.277 119.800 -0.001 0.000 2.454 350 Q HA 0.052 4.389 4.340 -0.005 0.000 0.247 350 Q C 0.913 176.923 176.000 0.017 0.000 1.028 350 Q CA 0.014 55.839 55.803 0.036 0.000 0.910 350 Q CB 0.847 29.618 28.738 0.054 0.000 1.276 350 Q HN 0.515 nan 8.270 nan 0.000 0.489 351 S N 0.120 115.863 115.700 0.072 0.000 2.359 351 S HA -0.089 4.378 4.470 -0.005 0.000 0.224 351 S C 0.665 175.291 174.600 0.043 0.000 1.035 351 S CA 0.778 59.039 58.200 0.102 0.000 1.018 351 S CB 0.243 63.522 63.200 0.131 0.000 0.876 351 S HN 0.402 nan 8.310 nan 0.000 0.448 352 V N 2.034 121.949 119.914 0.002 0.000 2.384 352 V HA 0.434 4.551 4.120 -0.005 0.000 0.287 352 V C -0.197 175.805 176.094 -0.154 0.000 1.020 352 V CA -0.580 61.688 62.300 -0.053 0.000 0.850 352 V CB 1.487 33.294 31.823 -0.027 0.000 0.987 352 V HN 0.176 nan 8.190 nan 0.000 0.436 353 R N 4.725 125.052 120.500 -0.290 0.000 2.352 353 R HA 0.475 4.811 4.340 -0.005 0.000 0.304 353 R C -1.001 175.038 176.300 -0.435 0.000 1.104 353 R CA -0.633 55.057 56.100 -0.683 0.000 0.991 353 R CB 1.285 30.994 30.300 -0.985 0.000 1.140 353 R HN 0.624 nan 8.270 nan 0.000 0.540 354 L N 2.417 123.512 121.223 -0.214 0.000 2.597 354 L HA 0.069 4.406 4.340 -0.005 0.000 0.271 354 L C 1.277 178.231 176.870 0.140 0.000 1.157 354 L CA 0.845 55.603 54.840 -0.136 0.000 0.928 354 L CB 0.476 42.167 42.059 -0.613 0.000 1.216 354 L HN 1.005 nan 8.230 nan 0.000 0.481 355 G N 1.924 110.797 108.800 0.120 0.000 2.144 355 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.218 355 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.218 355 G C 0.350 175.387 174.900 0.227 0.000 0.988 355 G CA 0.088 45.325 45.100 0.228 0.000 0.659 355 G HN 0.625 nan 8.290 nan 0.000 0.522 356 S N 0.215 115.970 115.700 0.093 0.000 2.457 356 S HA 0.214 4.681 4.470 -0.005 0.000 0.294 356 S C 1.318 176.000 174.600 0.138 0.000 1.201 356 S CA 0.459 58.700 58.200 0.069 0.000 1.112 356 S CB -0.228 62.913 63.200 -0.097 0.000 1.018 356 S HN 0.450 nan 8.310 nan 0.000 0.511 357 W N 4.629 125.946 121.300 0.028 0.000 2.363 357 W HA -0.167 4.490 4.660 -0.005 0.000 0.296 357 W C 1.372 177.870 176.519 -0.036 0.000 1.212 357 W CA 1.746 59.108 57.345 0.028 0.000 1.260 357 W CB -0.401 29.072 29.460 0.022 0.000 1.131 357 W HN 0.873 nan 8.180 nan 0.000 0.530 358 D N -0.037 120.395 120.400 0.053 0.000 2.123 358 D HA -0.221 4.416 4.640 -0.005 0.000 0.196 358 D C 2.238 178.461 176.300 -0.128 0.000 0.992 358 D CA 1.974 55.953 54.000 -0.035 0.000 0.833 358 D CB -0.124 40.686 40.800 0.016 0.000 0.954 358 D HN 0.060 nan 8.370 nan 0.000 0.455 359 R N -0.538 119.897 120.500 -0.109 0.000 2.115 359 R HA 0.047 4.384 4.340 -0.005 0.000 0.230 359 R C 2.466 178.693 176.300 -0.121 0.000 1.111 359 R CA 1.057 57.121 56.100 -0.060 0.000 0.976 359 R CB -0.379 29.901 30.300 -0.033 0.000 0.870 359 R HN 0.224 nan 8.270 nan 0.000 0.445 360 G N 1.065 109.639 108.800 -0.375 0.000 2.433 360 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.216 360 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.216 360 G C 1.453 175.718 174.900 -1.058 0.000 1.186 360 G CA 0.608 45.263 45.100 -0.741 0.000 0.779 360 G HN 0.125 nan 8.290 nan 0.000 0.543 361 M N 0.084 119.023 119.600 -1.102 0.000 2.108 361 M HA -0.154 4.323 4.480 -0.005 0.000 0.261 361 M C 2.785 179.008 176.300 -0.128 0.000 1.066 361 M CA 1.483 56.477 55.300 -0.509 0.000 1.107 361 M CB -0.460 31.994 32.600 -0.245 0.000 1.356 361 M HN 0.305 nan 8.290 nan 0.000 0.406 362 Q N -0.749 119.002 119.800 -0.082 0.000 2.135 362 Q HA -0.203 4.134 4.340 -0.005 0.000 0.204 362 Q C 1.885 177.905 176.000 0.035 0.000 0.981 362 Q CA 1.618 57.428 55.803 0.012 0.000 0.856 362 Q CB -0.229 28.526 28.738 0.028 0.000 0.902 362 Q HN 0.498 nan 8.270 nan 0.000 0.425 363 Y N 0.769 121.042 120.300 -0.046 0.000 2.114 363 Y HA -0.262 4.285 4.550 -0.005 0.000 0.284 363 Y C 2.914 178.805 175.900 -0.016 0.000 1.143 363 Y CA 1.656 59.800 58.100 0.075 0.000 1.135 363 Y CB -0.540 38.026 38.460 0.175 0.000 0.980 363 Y HN 0.182 nan 8.280 nan 0.000 0.499 364 S N -1.153 114.697 115.700 0.250 0.000 2.368 364 S HA -0.273 4.194 4.470 -0.005 0.000 0.224 364 S C 2.017 176.684 174.600 0.111 0.000 1.029 364 S CA 1.484 59.864 58.200 0.299 0.000 0.988 364 S CB -1.081 62.502 63.200 0.638 0.000 0.838 364 S HN 0.626 nan 8.310 nan 0.000 0.462 365 H N 1.469 120.540 119.070 0.002 0.000 2.319 365 H HA -0.120 4.432 4.556 -0.005 0.000 0.297 365 H C 2.498 177.700 175.328 -0.210 0.000 1.097 365 H CA 1.944 57.954 56.048 -0.063 0.000 1.285 365 H CB -0.410 29.315 29.762 -0.063 0.000 1.368 365 H HN 0.587 nan 8.280 nan 0.000 0.495 366 S N 0.052 115.473 115.700 -0.465 0.000 2.383 366 S HA -0.090 4.377 4.470 -0.005 0.000 0.227 366 S C 2.362 176.544 174.600 -0.697 0.000 1.026 366 S CA 1.120 58.814 58.200 -0.844 0.000 0.981 366 S CB -0.424 61.930 63.200 -1.410 0.000 0.818 366 S HN 0.447 nan 8.310 nan 0.000 0.472 367 I N 1.127 121.353 120.570 -0.574 0.000 2.179 367 I HA -0.168 3.999 4.170 -0.005 0.000 0.242 367 I C 2.327 178.173 176.117 -0.452 0.000 1.088 367 I CA 1.457 62.391 61.300 -0.610 0.000 1.357 367 I CB -0.430 36.826 38.000 -1.240 0.000 1.051 367 I HN 0.326 nan 8.210 nan 0.000 0.409 368 I N 0.295 120.660 120.570 -0.342 0.000 2.163 368 I HA -0.312 3.855 4.170 -0.005 0.000 0.243 368 I C 2.565 178.615 176.117 -0.111 0.000 1.085 368 I CA 1.722 62.957 61.300 -0.109 0.000 1.347 368 I CB -0.618 37.410 38.000 0.047 0.000 1.044 368 I HN 0.245 nan 8.210 nan 0.000 0.408 369 T N 0.210 114.637 114.554 -0.212 0.000 2.746 369 T HA -0.173 4.173 4.350 -0.005 0.000 0.267 369 T C 1.659 176.385 174.700 0.044 0.000 1.039 369 T CA 1.688 63.717 62.100 -0.118 0.000 1.142 369 T CB -0.529 68.166 68.868 -0.289 0.000 0.866 369 T HN 0.411 nan 8.240 nan 0.000 0.444 370 N N 0.707 119.439 118.700 0.053 0.000 2.069 370 N HA -0.039 4.698 4.740 -0.005 0.000 0.191 370 N C 1.872 177.531 175.510 0.249 0.000 1.031 370 N CA 0.956 54.152 53.050 0.243 0.000 0.852 370 N CB -0.275 38.562 38.487 0.583 0.000 1.018 370 N HN 0.267 nan 8.380 nan 0.000 0.423 371 L N 1.011 122.386 121.223 0.253 0.000 2.079 371 L HA -0.160 4.177 4.340 -0.005 0.000 0.210 371 L C 1.994 178.826 176.870 -0.064 0.000 1.081 371 L CA 0.890 55.836 54.840 0.176 0.000 0.752 371 L CB -0.261 41.884 42.059 0.144 0.000 0.896 371 L HN 0.243 nan 8.230 nan 0.000 0.433 372 L N -1.912 119.216 121.223 -0.159 0.000 2.478 372 L HA -0.140 4.197 4.340 -0.005 0.000 0.223 372 L C 0.558 176.915 176.870 -0.855 0.000 1.140 372 L CA 0.605 55.171 54.840 -0.456 0.000 0.842 372 L CB -0.059 41.766 42.059 -0.390 0.000 0.953 372 L HN 0.226 nan 8.230 nan 0.000 0.452 373 Y N -1.011 119.082 120.300 -0.344 0.000 2.669 373 Y HA 0.234 4.781 4.550 -0.005 0.000 0.302 373 Y C 0.398 176.088 175.900 -0.349 0.000 1.000 373 Y CA -0.664 57.167 58.100 -0.448 0.000 1.222 373 Y CB -0.285 38.086 38.460 -0.149 0.000 1.209 373 Y HN 0.161 nan 8.280 nan 0.000 0.571 374 H N -3.117 115.891 119.070 -0.103 0.000 3.636 374 H HA -0.150 4.403 4.556 -0.005 0.000 0.179 374 H C 0.108 175.411 175.328 -0.042 0.000 0.968 374 H CA 0.569 56.529 56.048 -0.145 0.000 1.220 374 H CB -1.613 27.936 29.762 -0.355 0.000 1.023 374 H HN 0.108 nan 8.280 nan 0.000 0.366 375 V N 2.840 122.794 119.914 0.068 0.000 2.637 375 V HA 0.072 4.189 4.120 -0.005 0.000 0.296 375 V C 1.983 177.952 176.094 -0.209 0.000 1.046 375 V CA 0.714 62.958 62.300 -0.093 0.000 1.066 375 V CB 1.580 33.305 31.823 -0.163 0.000 0.968 375 V HN 0.345 nan 8.190 nan 0.000 0.483 376 V N 1.601 121.318 119.914 -0.329 0.000 3.644 376 V HA 0.679 4.796 4.120 -0.005 0.000 0.267 376 V C 0.683 176.512 176.094 -0.442 0.000 1.277 376 V CA 0.951 63.135 62.300 -0.193 0.000 1.096 376 V CB -0.022 31.814 31.823 0.022 0.000 0.828 376 V HN 0.981 nan 8.190 nan 0.000 0.446 377 G N -1.654 106.417 108.800 -1.214 0.000 2.576 377 G HA2 0.489 4.445 3.960 -0.005 0.000 0.290 377 G HA3 0.489 4.445 3.960 -0.005 0.000 0.290 377 G C -2.227 171.325 174.900 -2.246 0.000 1.442 377 G CA -0.705 43.622 45.100 -1.289 0.000 0.792 377 G HN 0.173 nan 8.290 nan 0.000 0.491 378 W N 1.399 122.060 121.300 -1.065 0.000 3.042 378 W HA 0.452 5.109 4.660 -0.005 0.000 0.337 378 W C -0.418 175.766 176.519 -0.558 0.000 1.086 378 W CA -0.742 56.109 57.345 -0.823 0.000 1.236 378 W CB 2.367 31.552 29.460 -0.457 0.000 1.381 378 W HN 0.725 nan 8.180 nan 0.000 0.472 379 T N -0.534 113.829 114.554 -0.317 0.000 2.756 379 T HA 0.170 4.517 4.350 -0.005 0.000 0.290 379 T C -0.254 174.348 174.700 -0.163 0.000 0.985 379 T CA -0.563 61.470 62.100 -0.112 0.000 0.955 379 T CB 2.065 70.983 68.868 0.083 0.000 0.930 379 T HN 0.213 nan 8.240 nan 0.000 0.451 380 D N 1.760 122.114 120.400 -0.076 0.000 2.346 380 D HA 0.029 4.666 4.640 -0.005 0.000 0.236 380 D C 0.411 176.817 176.300 0.177 0.000 1.259 380 D CA -0.376 53.658 54.000 0.056 0.000 0.898 380 D CB 0.597 41.533 40.800 0.227 0.000 1.178 380 D HN 0.714 nan 8.370 nan 0.000 0.457 381 W N 0.869 122.147 121.300 -0.036 0.000 1.648 381 W HA 0.088 4.745 4.660 -0.005 0.000 0.636 381 W C 0.420 176.897 176.519 -0.070 0.000 1.514 381 W CA -0.775 56.533 57.345 -0.063 0.000 1.535 381 W CB 0.044 29.464 29.460 -0.066 0.000 3.325 381 W HN 0.236 nan 8.180 nan 0.000 0.781 382 N N 2.583 120.964 118.700 -0.531 0.000 2.294 382 N HA -0.115 4.622 4.740 -0.005 0.000 0.263 382 N C 0.812 176.208 175.510 -0.190 0.000 1.281 382 N CA 0.576 53.270 53.050 -0.594 0.000 0.846 382 N CB 0.836 38.803 38.487 -0.867 0.000 1.061 382 N HN 0.336 nan 8.380 nan 0.000 0.478 383 L N 1.106 122.263 121.223 -0.111 0.000 2.141 383 L HA -0.067 4.270 4.340 -0.005 0.000 0.209 383 L C 1.041 177.995 176.870 0.141 0.000 1.094 383 L CA 0.905 55.747 54.840 0.004 0.000 0.763 383 L CB -0.110 41.920 42.059 -0.049 0.000 0.908 383 L HN 0.594 nan 8.230 nan 0.000 0.437 384 A N -0.770 122.058 122.820 0.014 0.000 2.574 384 A HA 0.764 5.081 4.320 -0.005 0.000 0.297 384 A C -1.132 176.421 177.584 -0.051 0.000 1.062 384 A CA -0.466 51.584 52.037 0.022 0.000 0.686 384 A CB 1.500 20.509 19.000 0.015 0.000 1.285 384 A HN -0.009 nan 8.150 nan 0.000 0.403 385 L N 0.809 122.020 121.223 -0.020 0.000 2.322 385 L HA 0.510 4.846 4.340 -0.005 0.000 0.252 385 L C -0.110 176.778 176.870 0.030 0.000 1.055 385 L CA -1.230 53.603 54.840 -0.011 0.000 0.849 385 L CB 2.234 44.284 42.059 -0.015 0.000 1.446 385 L HN 0.983 nan 8.230 nan 0.000 0.416 386 N N -0.583 118.143 118.700 0.044 0.000 2.405 386 N HA 0.345 5.082 4.740 -0.005 0.000 0.269 386 N C -2.451 173.091 175.510 0.054 0.000 1.249 386 N CA -1.733 51.349 53.050 0.053 0.000 0.974 386 N CB -0.120 38.397 38.487 0.049 0.000 1.204 386 N HN 0.154 nan 8.380 nan 0.000 0.565 387 P HA 0.014 nan 4.420 nan 0.000 0.230 387 P C -0.033 177.283 177.300 0.028 0.000 1.158 387 P CA 1.015 64.133 63.100 0.031 0.000 0.769 387 P CB 0.180 31.901 31.700 0.035 0.000 0.807 388 E N -1.211 119.014 120.200 0.041 0.000 2.489 388 E HA 0.247 4.594 4.350 -0.005 0.000 0.193 388 E C 1.391 178.023 176.600 0.054 0.000 1.057 388 E CA 0.500 56.924 56.400 0.041 0.000 0.866 388 E CB -0.771 28.949 29.700 0.033 0.000 0.916 388 E HN 0.101 nan 8.360 nan 0.000 0.500 389 G N -0.301 108.542 108.800 0.072 0.000 2.137 389 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.237 389 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.237 389 G C 0.454 175.469 174.900 0.193 0.000 1.002 389 G CA -0.032 45.143 45.100 0.124 0.000 0.702 389 G HN 0.570 nan 8.290 nan 0.000 0.515 390 G N -0.814 108.064 108.800 0.131 0.000 3.140 390 G HA2 0.881 4.838 3.960 -0.005 0.000 0.271 390 G HA3 0.881 4.838 3.960 -0.005 0.000 0.271 390 G C -2.923 172.045 174.900 0.114 0.000 1.370 390 G CA -0.744 44.427 45.100 0.119 0.000 1.014 390 G HN 0.221 nan 8.290 nan 0.000 0.541 391 P HA 0.193 nan 4.420 nan 0.000 0.277 391 P C -1.149 176.140 177.300 -0.019 0.000 1.240 391 P CA -0.366 62.758 63.100 0.039 0.000 0.798 391 P CB 1.530 33.253 31.700 0.038 0.000 0.979 392 N N 2.260 120.861 118.700 -0.164 0.000 2.478 392 N HA 0.064 4.801 4.740 -0.005 0.000 0.291 392 N C 0.790 176.145 175.510 -0.259 0.000 1.090 392 N CA -0.621 52.160 53.050 -0.448 0.000 0.911 392 N CB 1.137 39.125 38.487 -0.832 0.000 1.546 392 N HN 0.553 nan 8.380 nan 0.000 0.500 393 W N 4.207 125.353 121.300 -0.257 0.000 2.699 393 W HA 0.097 4.753 4.660 -0.006 0.000 0.249 393 W C -0.351 176.092 176.519 -0.125 0.000 1.280 393 W CA 0.123 57.378 57.345 -0.150 0.000 1.345 393 W CB -0.523 28.874 29.460 -0.105 0.000 1.128 393 W HN 0.194 nan 8.180 nan 0.000 0.642 394 V N 0.897 120.323 119.914 -0.813 0.000 2.602 394 V HA 0.278 4.395 4.120 -0.005 0.000 0.235 394 V C 0.509 176.349 176.094 -0.422 0.000 1.087 394 V CA 0.906 62.783 62.300 -0.705 0.000 1.117 394 V CB -0.283 31.113 31.823 -0.712 0.000 0.820 394 V HN 0.027 nan 8.190 nan 0.000 0.490 395 R N 0.713 120.935 120.500 -0.464 0.000 2.907 395 R HA 0.176 4.513 4.340 -0.005 0.000 0.246 395 R C -1.789 174.167 176.300 -0.574 0.000 1.082 395 R CA -0.505 55.300 56.100 -0.493 0.000 1.003 395 R CB 1.005 30.927 30.300 -0.630 0.000 1.261 395 R HN 0.463 nan 8.270 nan 0.000 0.474 396 N N 4.429 122.886 118.700 -0.405 0.000 2.470 396 N HA 0.159 4.896 4.740 -0.005 0.000 0.268 396 N C -0.368 175.080 175.510 -0.105 0.000 1.136 396 N CA 0.083 53.022 53.050 -0.185 0.000 0.961 396 N CB 0.716 39.178 38.487 -0.041 0.000 1.067 396 N HN 0.379 nan 8.380 nan 0.000 0.468 397 F N -0.000 120.065 119.950 0.192 0.000 2.819 397 F HA 0.093 4.617 4.527 -0.006 0.000 0.325 397 F C 0.598 176.551 175.800 0.255 0.000 1.041 397 F CA -0.309 57.827 58.000 0.227 0.000 1.184 397 F CB 0.367 39.548 39.000 0.302 0.000 1.019 397 F HN 0.247 nan 8.300 nan 0.000 0.590 398 V N -2.204 118.007 119.914 0.496 0.000 2.815 398 V HA 0.587 4.704 4.120 -0.005 0.000 0.314 398 V C -0.324 175.921 176.094 0.252 0.000 1.064 398 V CA -0.812 61.733 62.300 0.407 0.000 0.952 398 V CB 2.300 34.434 31.823 0.519 0.000 1.020 398 V HN -0.120 nan 8.190 nan 0.000 0.439 399 D N 1.034 121.552 120.400 0.196 0.000 2.466 399 D HA 0.635 5.272 4.640 -0.005 0.000 0.262 399 D C -0.452 175.911 176.300 0.106 0.000 1.177 399 D CA 0.089 54.157 54.000 0.113 0.000 1.035 399 D CB 2.078 42.922 40.800 0.074 0.000 1.105 399 D HN 0.924 nan 8.370 nan 0.000 0.551 400 S N -1.059 114.678 115.700 0.062 0.000 2.541 400 S HA 0.447 4.914 4.470 -0.005 0.000 0.271 400 S C -2.363 172.277 174.600 0.066 0.000 1.133 400 S CA -1.181 57.055 58.200 0.060 0.000 0.876 400 S CB 1.756 64.959 63.200 0.005 0.000 1.105 400 S HN 0.102 nan 8.310 nan 0.000 0.470 401 P HA 0.185 nan 4.420 nan 0.000 0.222 401 P C -0.355 177.021 177.300 0.127 0.000 1.147 401 P CA 0.983 64.157 63.100 0.125 0.000 0.790 401 P CB 0.017 31.863 31.700 0.244 0.000 0.780 402 I N -0.392 120.253 120.570 0.125 0.000 2.498 402 I HA 0.278 4.445 4.170 -0.005 0.000 0.290 402 I C -0.637 175.533 176.117 0.088 0.000 1.032 402 I CA -0.968 60.373 61.300 0.068 0.000 1.073 402 I CB 2.454 40.433 38.000 -0.035 0.000 1.251 402 I HN -0.321 nan 8.210 nan 0.000 0.426 403 I N 6.722 127.372 120.570 0.133 0.000 2.418 403 I HA 0.359 4.526 4.170 -0.005 0.000 0.287 403 I C -0.203 176.012 176.117 0.163 0.000 1.008 403 I CA -0.775 60.609 61.300 0.140 0.000 1.104 403 I CB 1.879 39.972 38.000 0.156 0.000 1.264 403 I HN 0.114 nan 8.210 nan 0.000 0.438 404 V N 5.273 125.248 119.914 0.100 0.000 2.370 404 V HA 0.254 4.371 4.120 -0.005 0.000 0.279 404 V C 0.024 176.158 176.094 0.066 0.000 1.029 404 V CA -0.562 61.779 62.300 0.068 0.000 0.870 404 V CB 1.767 33.611 31.823 0.034 0.000 0.984 404 V HN 0.596 nan 8.190 nan 0.000 0.451 405 D N 4.972 125.387 120.400 0.025 0.000 2.456 405 D HA 0.161 4.798 4.640 -0.005 0.000 0.219 405 D C 0.987 177.310 176.300 0.038 0.000 1.126 405 D CA -0.487 53.550 54.000 0.062 0.000 0.890 405 D CB 1.089 41.952 40.800 0.104 0.000 1.025 405 D HN 0.502 nan 8.370 nan 0.000 0.511 406 I N 2.559 123.155 120.570 0.044 0.000 3.444 406 I HA -0.059 4.108 4.170 -0.005 0.000 0.287 406 I C 0.876 177.014 176.117 0.034 0.000 1.302 406 I CA 0.811 62.132 61.300 0.035 0.000 1.368 406 I CB -1.182 36.836 38.000 0.030 0.000 1.048 406 I HN 0.248 nan 8.210 nan 0.000 0.487 407 T N -2.180 112.400 114.554 0.042 0.000 3.014 407 T HA 0.214 4.561 4.350 -0.005 0.000 0.250 407 T C 1.352 176.075 174.700 0.038 0.000 1.060 407 T CA 0.033 62.158 62.100 0.041 0.000 1.040 407 T CB 0.028 68.926 68.868 0.050 0.000 0.971 407 T HN 0.380 nan 8.240 nan 0.000 0.497 408 K N 0.790 121.212 120.400 0.036 0.000 2.469 408 K HA 0.190 4.507 4.320 -0.005 0.000 0.204 408 K C -0.219 176.384 176.600 0.006 0.000 1.047 408 K CA -0.014 56.289 56.287 0.027 0.000 1.072 408 K CB 0.464 32.989 32.500 0.042 0.000 0.863 408 K HN 0.050 nan 8.250 nan 0.000 0.530 409 D N 2.214 122.622 120.400 0.013 0.000 2.702 409 D HA -0.175 4.462 4.640 -0.005 0.000 0.233 409 D C -0.754 175.547 176.300 0.002 0.000 1.164 409 D CA 1.395 55.407 54.000 0.020 0.000 0.638 409 D CB -0.646 40.167 40.800 0.022 0.000 1.041 409 D HN 0.395 nan 8.370 nan 0.000 0.422 410 T N -1.359 113.165 114.554 -0.050 0.000 2.906 410 T HA 0.729 5.076 4.350 -0.005 0.000 0.295 410 T C -0.370 174.200 174.700 -0.216 0.000 1.061 410 T CA -0.885 61.104 62.100 -0.185 0.000 1.000 410 T CB 1.470 70.158 68.868 -0.300 0.000 1.103 410 T HN 0.268 nan 8.240 nan 0.000 0.486 411 F N 0.245 119.943 119.950 -0.420 0.000 2.588 411 F HA 0.822 5.346 4.527 -0.005 0.000 0.314 411 F C -1.936 173.566 175.800 -0.498 0.000 1.069 411 F CA -1.710 56.031 58.000 -0.432 0.000 0.931 411 F CB 1.283 40.151 39.000 -0.221 0.000 1.260 411 F HN 0.579 nan 8.300 nan 0.000 0.465 412 Y N 1.157 121.509 120.300 0.086 0.000 2.341 412 Y HA 0.452 4.999 4.550 -0.005 0.000 0.338 412 Y C -0.359 175.549 175.900 0.014 0.000 0.965 412 Y CA -1.116 56.986 58.100 0.004 0.000 1.108 412 Y CB 2.052 40.517 38.460 0.010 0.000 1.180 412 Y HN 0.423 nan 8.280 nan 0.000 0.458 413 K N 4.341 124.802 120.400 0.102 0.000 2.267 413 K HA 0.216 4.532 4.320 -0.005 0.000 0.282 413 K C -0.305 176.417 176.600 0.203 0.000 1.078 413 K CA -0.644 55.608 56.287 -0.060 0.000 0.903 413 K CB 0.925 33.167 32.500 -0.429 0.000 1.111 413 K HN 0.615 nan 8.250 nan 0.000 0.475 414 Q N 2.177 122.086 119.800 0.182 0.000 2.417 414 Q HA 0.038 4.375 4.340 -0.005 0.000 0.241 414 Q C -1.665 174.562 176.000 0.378 0.000 1.008 414 Q CA -1.463 54.476 55.803 0.227 0.000 0.901 414 Q CB 0.286 29.093 28.738 0.114 0.000 1.259 414 Q HN 0.288 nan 8.270 nan 0.000 0.489 415 P HA -0.199 nan 4.420 nan 0.000 0.217 415 P C 1.320 178.803 177.300 0.305 0.000 1.151 415 P CA 1.658 65.011 63.100 0.422 0.000 0.849 415 P CB 0.063 31.937 31.700 0.291 0.000 0.787 416 M N -2.646 116.984 119.600 0.050 0.000 2.089 416 M HA -0.237 4.240 4.480 -0.005 0.000 0.257 416 M C 2.019 178.315 176.300 -0.006 0.000 1.071 416 M CA 1.968 57.175 55.300 -0.155 0.000 1.096 416 M CB -0.971 31.366 32.600 -0.438 0.000 1.330 416 M HN -0.078 nan 8.290 nan 0.000 0.403 417 F N 0.040 119.938 119.950 -0.087 0.000 2.091 417 F HA -0.305 4.219 4.527 -0.005 0.000 0.299 417 F C 1.862 177.543 175.800 -0.199 0.000 1.103 417 F CA 1.811 59.691 58.000 -0.200 0.000 1.228 417 F CB -0.419 38.321 39.000 -0.433 0.000 0.984 417 F HN 0.047 nan 8.300 nan 0.000 0.477 418 Y N -0.825 119.667 120.300 0.320 0.000 2.220 418 Y HA -0.169 4.378 4.550 -0.005 0.000 0.291 418 Y C 2.789 178.837 175.900 0.247 0.000 1.129 418 Y CA 1.706 59.973 58.100 0.278 0.000 1.161 418 Y CB -1.002 37.693 38.460 0.392 0.000 0.997 418 Y HN 0.138 nan 8.280 nan 0.000 0.522 419 H N -0.292 118.934 119.070 0.261 0.000 2.352 419 H HA -0.166 4.387 4.556 -0.005 0.000 0.299 419 H C 2.266 177.786 175.328 0.319 0.000 1.097 419 H CA 1.746 57.925 56.048 0.219 0.000 1.311 419 H CB -0.297 29.508 29.762 0.071 0.000 1.377 419 H HN 0.338 nan 8.280 nan 0.000 0.504 420 L N -0.121 121.281 121.223 0.297 0.000 1.994 420 L HA -0.120 4.217 4.340 -0.005 0.000 0.208 420 L C 2.916 179.834 176.870 0.080 0.000 1.071 420 L CA 1.290 56.271 54.840 0.234 0.000 0.745 420 L CB -0.665 41.497 42.059 0.171 0.000 0.892 420 L HN 0.296 nan 8.230 nan 0.000 0.431 421 G N -1.972 106.740 108.800 -0.147 0.000 2.462 421 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.220 421 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.220 421 G C 1.368 176.135 174.900 -0.222 0.000 1.121 421 G CA 0.441 45.361 45.100 -0.300 0.000 0.758 421 G HN 0.437 nan 8.290 nan 0.000 0.559 422 H N -0.787 118.240 119.070 -0.072 0.000 2.518 422 H HA -0.030 4.523 4.556 -0.005 0.000 0.292 422 H C 1.832 176.972 175.328 -0.314 0.000 1.068 422 H CA 1.198 57.188 56.048 -0.097 0.000 1.275 422 H CB 0.093 29.708 29.762 -0.246 0.000 1.375 422 H HN 0.507 nan 8.280 nan 0.000 0.563 423 F N -0.378 119.514 119.950 -0.098 0.000 2.390 423 F HA -0.062 4.462 4.527 -0.005 0.000 0.281 423 F C 2.840 178.203 175.800 -0.729 0.000 1.016 423 F CA 0.633 58.406 58.000 -0.378 0.000 1.286 423 F CB -0.586 38.044 39.000 -0.616 0.000 1.134 423 F HN -0.001 nan 8.300 nan 0.000 0.597 424 S N 0.562 115.817 115.700 -0.741 0.000 2.383 424 S HA -0.263 4.204 4.470 -0.005 0.000 0.229 424 S C 1.987 176.344 174.600 -0.405 0.000 1.030 424 S CA 1.523 59.307 58.200 -0.693 0.000 1.002 424 S CB -0.654 62.419 63.200 -0.211 0.000 0.829 424 S HN 0.371 nan 8.310 nan 0.000 0.467 425 K N 0.097 120.137 120.400 -0.600 0.000 2.211 425 K HA 0.055 4.372 4.320 -0.005 0.000 0.203 425 K C 0.681 176.745 176.600 -0.894 0.000 1.050 425 K CA 1.247 56.970 56.287 -0.941 0.000 0.945 425 K CB -0.131 31.402 32.500 -1.611 0.000 0.732 425 K HN 0.585 nan 8.250 nan 0.000 0.451 426 F N -0.452 119.385 119.950 -0.189 0.000 2.706 426 F HA 0.306 4.829 4.527 -0.005 0.000 0.313 426 F C 0.099 175.924 175.800 0.042 0.000 1.096 426 F CA -0.563 57.393 58.000 -0.074 0.000 1.219 426 F CB 0.945 39.873 39.000 -0.122 0.000 1.051 426 F HN -0.195 nan 8.300 nan 0.000 0.568 427 I N 3.366 123.998 120.570 0.103 0.000 2.621 427 I HA 0.241 4.407 4.170 -0.005 0.000 0.276 427 I C -2.401 173.790 176.117 0.122 0.000 1.118 427 I CA -2.009 59.396 61.300 0.174 0.000 1.159 427 I CB 0.689 38.901 38.000 0.354 0.000 1.357 427 I HN -0.233 nan 8.210 nan 0.000 0.513 428 P HA 0.013 nan 4.420 nan 0.000 0.272 428 P C -0.090 177.225 177.300 0.026 0.000 1.230 428 P CA -0.198 62.874 63.100 -0.046 0.000 0.788 428 P CB 0.804 32.397 31.700 -0.178 0.000 0.949 429 E N 0.199 120.417 120.200 0.030 0.000 2.502 429 E HA 0.126 4.473 4.350 -0.005 0.000 0.261 429 E C 1.136 177.742 176.600 0.010 0.000 0.974 429 E CA 1.112 57.521 56.400 0.016 0.000 0.936 429 E CB -0.629 29.056 29.700 -0.024 0.000 0.926 429 E HN 0.781 nan 8.360 nan 0.000 0.459 430 G N 2.972 111.789 108.800 0.030 0.000 2.195 430 G HA2 -0.284 3.672 3.960 -0.005 0.000 0.246 430 G HA3 -0.284 3.672 3.960 -0.005 0.000 0.246 430 G C 0.248 175.181 174.900 0.055 0.000 0.984 430 G CA 0.183 45.305 45.100 0.037 0.000 0.633 430 G HN 0.598 nan 8.290 nan 0.000 0.525 431 S N 0.075 115.817 115.700 0.070 0.000 2.566 431 S HA 0.418 4.885 4.470 -0.005 0.000 0.280 431 S C 0.223 174.896 174.600 0.122 0.000 1.343 431 S CA 0.538 58.804 58.200 0.109 0.000 1.036 431 S CB 1.513 64.808 63.200 0.157 0.000 0.866 431 S HN 0.666 nan 8.310 nan 0.000 0.526 432 Q N 1.276 121.146 119.800 0.115 0.000 2.340 432 Q HA 0.338 4.675 4.340 -0.005 0.000 0.268 432 Q C -0.537 175.545 176.000 0.136 0.000 1.031 432 Q CA -0.746 55.125 55.803 0.115 0.000 0.804 432 Q CB 1.179 29.960 28.738 0.072 0.000 1.286 432 Q HN 0.608 nan 8.270 nan 0.000 0.448 433 R N 2.492 123.105 120.500 0.188 0.000 2.537 433 R HA 0.294 4.631 4.340 -0.005 0.000 0.280 433 R C -0.476 175.986 176.300 0.270 0.000 1.058 433 R CA 0.103 56.341 56.100 0.230 0.000 1.057 433 R CB 0.425 30.876 30.300 0.252 0.000 0.973 433 R HN 0.515 nan 8.270 nan 0.000 0.438 434 V N 0.792 120.842 119.914 0.226 0.000 3.155 434 V HA 0.739 4.856 4.120 -0.005 0.000 0.313 434 V C 0.298 176.558 176.094 0.276 0.000 1.162 434 V CA -0.785 61.603 62.300 0.147 0.000 1.048 434 V CB 1.366 33.204 31.823 0.025 0.000 1.092 434 V HN 0.834 nan 8.190 nan 0.000 0.447 435 G N 0.173 109.102 108.800 0.215 0.000 2.544 435 G HA2 0.511 4.468 3.960 -0.005 0.000 0.242 435 G HA3 0.511 4.468 3.960 -0.005 0.000 0.242 435 G C -1.044 173.940 174.900 0.140 0.000 1.247 435 G CA -0.072 45.186 45.100 0.263 0.000 0.840 435 G HN 1.252 nan 8.290 nan 0.000 0.578 436 L N 2.391 123.682 121.223 0.114 0.000 2.555 436 L HA 0.438 4.775 4.340 -0.005 0.000 0.264 436 L C -0.727 176.176 176.870 0.056 0.000 0.972 436 L CA -0.509 54.376 54.840 0.075 0.000 0.876 436 L CB 2.052 44.153 42.059 0.071 0.000 1.216 436 L HN 0.319 nan 8.230 nan 0.000 0.415 437 V N 4.420 124.362 119.914 0.047 0.000 2.394 437 V HA 0.775 4.892 4.120 -0.005 0.000 0.282 437 V C 0.678 176.792 176.094 0.033 0.000 1.031 437 V CA -0.290 62.034 62.300 0.040 0.000 0.881 437 V CB 1.399 33.247 31.823 0.042 0.000 0.982 437 V HN 0.899 nan 8.190 nan 0.000 0.451 438 A N 3.628 126.466 122.820 0.030 0.000 2.366 438 A HA 0.468 4.785 4.320 -0.005 0.000 0.272 438 A C 1.314 178.918 177.584 0.033 0.000 1.135 438 A CA 0.250 52.304 52.037 0.029 0.000 0.804 438 A CB 0.598 19.613 19.000 0.026 0.000 1.064 438 A HN 1.128 nan 8.150 nan 0.000 0.499 439 S N 1.363 117.086 115.700 0.038 0.000 2.481 439 S HA 0.045 4.512 4.470 -0.005 0.000 0.231 439 S C 0.557 175.178 174.600 0.035 0.000 0.996 439 S CA 0.891 59.117 58.200 0.044 0.000 0.942 439 S CB -0.438 62.799 63.200 0.061 0.000 0.768 439 S HN 0.980 nan 8.310 nan 0.000 0.520 440 Q N -0.851 118.967 119.800 0.029 0.000 2.633 440 Q HA 0.431 4.768 4.340 -0.005 0.000 0.289 440 Q C -1.477 174.536 176.000 0.022 0.000 0.940 440 Q CA -1.199 54.618 55.803 0.024 0.000 0.785 440 Q CB 0.839 29.589 28.738 0.020 0.000 1.467 440 Q HN -0.003 nan 8.270 nan 0.000 0.401 441 K N 1.054 121.466 120.400 0.019 0.000 2.485 441 K HA 0.094 4.411 4.320 -0.005 0.000 0.277 441 K C -0.827 175.784 176.600 0.017 0.000 0.990 441 K CA 0.945 57.243 56.287 0.019 0.000 0.994 441 K CB 0.182 32.693 32.500 0.018 0.000 0.906 441 K HN 0.831 nan 8.250 nan 0.000 0.488 442 N N 0.088 118.799 118.700 0.019 0.000 3.020 442 N HA 0.094 4.830 4.740 -0.005 0.000 0.248 442 N C -0.891 174.630 175.510 0.019 0.000 1.480 442 N CA -0.688 52.371 53.050 0.016 0.000 0.874 442 N CB 0.829 39.326 38.487 0.016 0.000 1.433 442 N HN 0.439 nan 8.380 nan 0.000 0.530 443 D N -0.485 119.923 120.400 0.013 0.000 2.398 443 D HA 0.127 4.764 4.640 -0.005 0.000 0.210 443 D C -0.079 176.234 176.300 0.021 0.000 1.094 443 D CA -0.084 53.923 54.000 0.013 0.000 0.839 443 D CB 0.314 41.112 40.800 -0.004 0.000 0.963 443 D HN 0.391 nan 8.370 nan 0.000 0.506 444 L N 1.231 122.470 121.223 0.027 0.000 2.436 444 L HA 0.234 4.570 4.340 -0.005 0.000 0.265 444 L C 0.161 177.075 176.870 0.073 0.000 1.168 444 L CA -0.196 54.670 54.840 0.042 0.000 0.815 444 L CB 0.672 42.749 42.059 0.032 0.000 1.109 444 L HN -0.199 nan 8.230 nan 0.000 0.462 445 D N 2.052 122.515 120.400 0.106 0.000 2.233 445 D HA 0.583 5.220 4.640 -0.005 0.000 0.240 445 D C -0.517 175.858 176.300 0.123 0.000 1.074 445 D CA -0.036 54.047 54.000 0.137 0.000 0.838 445 D CB 2.126 43.061 40.800 0.225 0.000 1.124 445 D HN 0.582 nan 8.370 nan 0.000 0.475 446 A N 1.686 124.567 122.820 0.101 0.000 2.515 446 A HA 0.707 5.024 4.320 -0.005 0.000 0.298 446 A C -1.308 176.333 177.584 0.095 0.000 1.059 446 A CA -0.756 51.343 52.037 0.103 0.000 0.698 446 A CB 2.219 21.266 19.000 0.079 0.000 1.289 446 A HN 0.358 nan 8.150 nan 0.000 0.404 447 V N 0.283 120.269 119.914 0.120 0.000 3.012 447 V HA 0.825 4.942 4.120 -0.005 0.000 0.307 447 V C -0.683 175.480 176.094 0.114 0.000 1.166 447 V CA 0.185 62.552 62.300 0.112 0.000 0.974 447 V CB 2.028 33.938 31.823 0.146 0.000 1.040 447 V HN 2.032 nan 8.190 nan 0.000 0.428 448 A N 5.864 128.743 122.820 0.098 0.000 2.355 448 A HA 0.986 5.302 4.320 -0.005 0.000 0.317 448 A C -1.557 176.074 177.584 0.080 0.000 1.094 448 A CA -0.501 51.577 52.037 0.069 0.000 0.764 448 A CB 1.456 20.491 19.000 0.058 0.000 1.230 448 A HN 0.836 nan 8.150 nan 0.000 0.448 449 L N 1.016 122.263 121.223 0.040 0.000 2.327 449 L HA 0.708 5.045 4.340 -0.005 0.000 0.258 449 L C -0.248 176.608 176.870 -0.024 0.000 1.024 449 L CA -0.294 54.586 54.840 0.067 0.000 0.825 449 L CB 2.166 44.315 42.059 0.151 0.000 1.386 449 L HN 0.815 nan 8.230 nan 0.000 0.417 450 M N 0.595 120.204 119.600 0.014 0.000 2.243 450 M HA 0.447 4.924 4.480 -0.005 0.000 0.324 450 M C -0.690 175.662 176.300 0.088 0.000 1.031 450 M CA -0.278 54.999 55.300 -0.039 0.000 0.949 450 M CB 1.079 33.656 32.600 -0.040 0.000 1.615 450 M HN 0.559 nan 8.290 nan 0.000 0.430 451 H N 4.512 123.534 119.070 -0.080 0.000 2.836 451 H HA 0.031 4.584 4.556 -0.005 0.000 0.368 451 H C -1.755 173.551 175.328 -0.037 0.000 1.164 451 H CA -1.142 54.877 56.048 -0.049 0.000 1.425 451 H CB 0.263 29.977 29.762 -0.080 0.000 1.414 451 H HN 0.526 nan 8.280 nan 0.000 0.614 452 P HA -0.211 nan 4.420 nan 0.000 0.217 452 P C 0.879 178.198 177.300 0.031 0.000 1.151 452 P CA 1.753 64.877 63.100 0.041 0.000 0.849 452 P CB 0.034 31.745 31.700 0.017 0.000 0.787 453 D N -2.080 118.345 120.400 0.041 0.000 2.363 453 D HA 0.055 4.692 4.640 -0.005 0.000 0.226 453 D C 1.397 177.677 176.300 -0.033 0.000 1.020 453 D CA 0.755 54.756 54.000 0.002 0.000 0.892 453 D CB -0.959 39.839 40.800 -0.003 0.000 0.900 453 D HN 0.263 nan 8.370 nan 0.000 0.531 454 G N -0.110 108.674 108.800 -0.026 0.000 2.175 454 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.244 454 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.244 454 G C 0.400 175.220 174.900 -0.134 0.000 0.982 454 G CA 0.343 45.404 45.100 -0.065 0.000 0.641 454 G HN 0.814 nan 8.290 nan 0.000 0.527 455 S N 0.072 115.662 115.700 -0.184 0.000 2.603 455 S HA 0.796 5.262 4.470 -0.005 0.000 0.268 455 S C 0.471 174.751 174.600 -0.533 0.000 1.317 455 S CA 0.413 58.418 58.200 -0.325 0.000 1.012 455 S CB 2.092 65.108 63.200 -0.306 0.000 0.926 455 S HN 1.865 nan 8.310 nan 0.000 0.539 456 A N 0.943 123.291 122.820 -0.787 0.000 2.303 456 A HA 0.739 5.056 4.320 -0.005 0.000 0.317 456 A C -0.379 176.627 177.584 -0.963 0.000 1.149 456 A CA -0.828 50.609 52.037 -0.999 0.000 0.822 456 A CB 0.931 18.921 19.000 -1.683 0.000 1.131 456 A HN 1.424 nan 8.150 nan 0.000 0.493 457 V N 2.827 122.361 119.914 -0.634 0.000 2.686 457 V HA 0.661 4.777 4.120 -0.005 0.000 0.306 457 V C -1.361 174.634 176.094 -0.165 0.000 1.065 457 V CA -0.348 61.738 62.300 -0.357 0.000 0.894 457 V CB 1.872 33.600 31.823 -0.158 0.000 1.004 457 V HN 0.796 nan 8.190 nan 0.000 0.424 458 V N 6.778 126.687 119.914 -0.008 0.000 2.577 458 V HA 0.558 4.675 4.120 -0.005 0.000 0.303 458 V C -0.467 175.733 176.094 0.177 0.000 1.042 458 V CA -0.553 61.821 62.300 0.123 0.000 0.872 458 V CB 2.161 34.122 31.823 0.229 0.000 0.998 458 V HN 0.723 nan 8.190 nan 0.000 0.423 459 V N 5.335 125.312 119.914 0.105 0.000 2.483 459 V HA 0.606 4.722 4.120 -0.005 0.000 0.295 459 V C -0.351 175.812 176.094 0.115 0.000 1.035 459 V CA -0.589 61.730 62.300 0.032 0.000 0.896 459 V CB 1.930 33.609 31.823 -0.240 0.000 0.986 459 V HN 0.589 nan 8.190 nan 0.000 0.447 460 V N 5.831 125.825 119.914 0.133 0.000 2.443 460 V HA 0.467 4.584 4.120 -0.005 0.000 0.293 460 V C -0.670 175.461 176.094 0.061 0.000 1.021 460 V CA -0.493 61.882 62.300 0.126 0.000 0.848 460 V CB 1.650 33.584 31.823 0.185 0.000 0.998 460 V HN 0.686 nan 8.190 nan 0.000 0.424 461 L N 4.679 125.954 121.223 0.087 0.000 2.313 461 L HA 0.684 5.020 4.340 -0.005 0.000 0.283 461 L C -0.372 176.552 176.870 0.090 0.000 1.013 461 L CA 0.064 54.967 54.840 0.106 0.000 0.816 461 L CB 1.646 43.818 42.059 0.188 0.000 1.236 461 L HN 0.602 nan 8.230 nan 0.000 0.419 462 N N 3.978 122.727 118.700 0.082 0.000 2.558 462 N HA 0.323 5.060 4.740 -0.005 0.000 0.242 462 N C 0.154 175.725 175.510 0.102 0.000 0.979 462 N CA -0.220 52.856 53.050 0.043 0.000 0.931 462 N CB 0.809 39.279 38.487 -0.028 0.000 1.122 462 N HN 0.670 nan 8.380 nan 0.000 0.508 463 R N 0.536 121.086 120.500 0.084 0.000 2.320 463 R HA 0.072 4.409 4.340 -0.005 0.000 0.211 463 R C 0.529 176.837 176.300 0.014 0.000 0.931 463 R CA 0.005 56.187 56.100 0.136 0.000 1.071 463 R CB 0.114 30.455 30.300 0.068 0.000 1.025 463 R HN 0.538 nan 8.270 nan 0.000 0.495 464 S N -0.755 114.843 115.700 -0.170 0.000 2.722 464 S HA 0.129 4.596 4.470 -0.005 0.000 0.292 464 S C 1.165 175.310 174.600 -0.758 0.000 1.135 464 S CA -0.536 57.485 58.200 -0.299 0.000 1.003 464 S CB 1.908 65.016 63.200 -0.154 0.000 1.067 464 S HN 0.124 nan 8.310 nan 0.000 0.546 465 S N 0.027 115.356 115.700 -0.618 0.000 2.561 465 S HA 0.132 4.598 4.470 -0.005 0.000 0.225 465 S C 0.414 174.841 174.600 -0.289 0.000 0.977 465 S CA 0.043 57.879 58.200 -0.606 0.000 0.926 465 S CB -0.502 62.629 63.200 -0.114 0.000 0.769 465 S HN 0.762 nan 8.310 nan 0.000 0.533 466 K N 1.592 121.862 120.400 -0.217 0.000 2.182 466 K HA 0.296 4.612 4.320 -0.005 0.000 0.262 466 K C -1.454 175.084 176.600 -0.102 0.000 0.957 466 K CA -0.666 55.551 56.287 -0.115 0.000 0.842 466 K CB 0.733 33.188 32.500 -0.076 0.000 1.099 466 K HN -0.032 nan 8.250 nan 0.000 0.438 467 D N 2.078 122.439 120.400 -0.065 0.000 2.455 467 D HA 0.054 4.691 4.640 -0.005 0.000 0.241 467 D C -0.766 175.513 176.300 -0.035 0.000 1.138 467 D CA 0.147 54.121 54.000 -0.044 0.000 0.877 467 D CB 1.024 41.813 40.800 -0.019 0.000 1.187 467 D HN 0.078 nan 8.370 nan 0.000 0.451 468 V N 5.067 124.962 119.914 -0.031 0.000 2.350 468 V HA 0.278 4.395 4.120 -0.005 0.000 0.285 468 V C -2.183 173.907 176.094 -0.007 0.000 1.014 468 V CA -1.733 60.554 62.300 -0.021 0.000 0.831 468 V CB 1.649 33.457 31.823 -0.026 0.000 1.000 468 V HN 0.413 nan 8.190 nan 0.000 0.433 469 P HA 0.344 nan 4.420 nan 0.000 0.271 469 P C -0.909 176.395 177.300 0.006 0.000 1.216 469 P CA -0.202 62.903 63.100 0.008 0.000 0.776 469 P CB 0.952 32.655 31.700 0.006 0.000 0.881 470 L N 2.759 123.985 121.223 0.005 0.000 2.445 470 L HA 0.585 4.922 4.340 -0.005 0.000 0.262 470 L C -0.976 175.877 176.870 -0.029 0.000 0.974 470 L CA -0.019 54.813 54.840 -0.013 0.000 0.822 470 L CB 2.210 44.250 42.059 -0.032 0.000 1.339 470 L HN 0.260 nan 8.230 nan 0.000 0.409 471 T N 5.301 119.846 114.554 -0.016 0.000 2.856 471 T HA 0.694 5.041 4.350 -0.005 0.000 0.283 471 T C -0.480 174.147 174.700 -0.121 0.000 1.008 471 T CA -0.188 61.886 62.100 -0.045 0.000 0.997 471 T CB 1.292 70.199 68.868 0.065 0.000 0.992 471 T HN 0.436 nan 8.240 nan 0.000 0.454 472 I N 2.486 122.913 120.570 -0.239 0.000 2.406 472 I HA 0.431 4.598 4.170 -0.005 0.000 0.290 472 I C 0.030 175.942 176.117 -0.342 0.000 0.999 472 I CA -0.753 60.373 61.300 -0.290 0.000 1.124 472 I CB 1.693 39.438 38.000 -0.426 0.000 1.289 472 I HN 0.316 nan 8.210 nan 0.000 0.441 473 K N 5.325 125.544 120.400 -0.301 0.000 2.235 473 K HA 0.266 4.583 4.320 -0.005 0.000 0.266 473 K C -1.223 175.182 176.600 -0.326 0.000 0.980 473 K CA -0.530 55.462 56.287 -0.493 0.000 0.849 473 K CB 1.219 33.386 32.500 -0.556 0.000 1.098 473 K HN 0.484 nan 8.250 nan 0.000 0.445 474 D N 5.922 126.100 120.400 -0.369 0.000 2.392 474 D HA 0.225 4.862 4.640 -0.005 0.000 0.228 474 D C -1.914 174.263 176.300 -0.205 0.000 1.074 474 D CA -2.409 51.517 54.000 -0.122 0.000 0.838 474 D CB 1.981 42.824 40.800 0.072 0.000 1.067 474 D HN 0.285 nan 8.370 nan 0.000 0.511 475 P HA -0.087 nan 4.420 nan 0.000 0.220 475 P C 0.751 177.999 177.300 -0.087 0.000 1.144 475 P CA 0.941 63.960 63.100 -0.135 0.000 0.800 475 P CB 0.335 31.994 31.700 -0.068 0.000 0.772 476 A N -1.651 121.146 122.820 -0.038 0.000 2.132 476 A HA 0.067 4.384 4.320 -0.005 0.000 0.213 476 A C 1.898 179.477 177.584 -0.008 0.000 1.154 476 A CA 1.149 53.184 52.037 -0.003 0.000 0.753 476 A CB -0.507 18.515 19.000 0.037 0.000 0.826 476 A HN 0.091 nan 8.150 nan 0.000 0.469 477 V N -2.722 117.161 119.914 -0.051 0.000 3.159 477 V HA 0.518 4.634 4.120 -0.005 0.000 0.234 477 V C 1.197 177.212 176.094 -0.131 0.000 1.313 477 V CA 0.719 62.985 62.300 -0.058 0.000 1.271 477 V CB -0.082 31.719 31.823 -0.037 0.000 1.053 477 V HN 0.962 nan 8.190 nan 0.000 0.476 478 G N 0.294 108.931 108.800 -0.272 0.000 2.236 478 G HA2 0.069 4.026 3.960 -0.005 0.000 0.231 478 G HA3 0.069 4.026 3.960 -0.005 0.000 0.231 478 G C -1.618 172.935 174.900 -0.578 0.000 1.334 478 G CA -0.603 44.288 45.100 -0.348 0.000 1.137 478 G HN 0.065 nan 8.290 nan 0.000 0.482 479 F N 0.575 120.396 119.950 -0.214 0.000 2.467 479 F HA 0.685 5.208 4.527 -0.005 0.000 0.336 479 F C 0.394 176.031 175.800 -0.273 0.000 1.123 479 F CA -0.602 57.227 58.000 -0.284 0.000 0.964 479 F CB 2.123 40.950 39.000 -0.288 0.000 1.136 479 F HN 0.402 nan 8.300 nan 0.000 0.447 480 L N 4.679 125.755 121.223 -0.246 0.000 2.259 480 L HA 0.402 4.739 4.340 -0.005 0.000 0.288 480 L C -0.501 176.217 176.870 -0.252 0.000 1.051 480 L CA -0.404 54.224 54.840 -0.353 0.000 0.824 480 L CB 0.325 41.927 42.059 -0.763 0.000 1.206 480 L HN 0.516 nan 8.230 nan 0.000 0.429 481 E N 3.690 123.830 120.200 -0.099 0.000 2.167 481 E HA 0.325 4.672 4.350 -0.005 0.000 0.284 481 E C -0.454 176.135 176.600 -0.018 0.000 1.016 481 E CA -0.038 56.340 56.400 -0.035 0.000 0.817 481 E CB 1.992 31.709 29.700 0.028 0.000 1.080 481 E HN 0.531 nan 8.360 nan 0.000 0.397 482 T N 2.042 116.581 114.554 -0.025 0.000 2.681 482 T HA 0.697 5.044 4.350 -0.005 0.000 0.296 482 T C -1.290 173.453 174.700 0.072 0.000 1.157 482 T CA -0.514 61.613 62.100 0.046 0.000 1.025 482 T CB 1.000 69.874 68.868 0.011 0.000 1.441 482 T HN 0.340 nan 8.240 nan 0.000 0.504 483 I N 1.687 122.341 120.570 0.140 0.000 2.569 483 I HA 0.393 4.560 4.170 -0.005 0.000 0.290 483 I C -0.420 175.767 176.117 0.117 0.000 1.088 483 I CA -0.808 60.551 61.300 0.100 0.000 1.047 483 I CB 2.290 40.342 38.000 0.087 0.000 1.237 483 I HN 0.514 nan 8.210 nan 0.000 0.421 484 S N 7.710 123.413 115.700 0.006 0.000 2.473 484 S HA 0.440 4.907 4.470 -0.005 0.000 0.312 484 S C -2.385 172.156 174.600 -0.098 0.000 1.087 484 S CA -1.472 56.642 58.200 -0.142 0.000 1.077 484 S CB 0.183 63.311 63.200 -0.120 0.000 1.065 484 S HN 0.205 nan 8.310 nan 0.000 0.510 485 P HA 0.147 nan 4.420 nan 0.000 0.268 485 P C 0.434 177.697 177.300 -0.062 0.000 1.208 485 P CA -0.038 63.045 63.100 -0.028 0.000 0.777 485 P CB 0.253 31.972 31.700 0.032 0.000 0.875 486 G N 1.278 110.024 108.800 -0.089 0.000 2.484 486 G HA2 0.016 3.973 3.960 -0.005 0.000 0.235 486 G HA3 0.016 3.973 3.960 -0.005 0.000 0.235 486 G C -0.640 174.187 174.900 -0.120 0.000 1.282 486 G CA -0.229 44.744 45.100 -0.210 0.000 0.857 486 G HN 0.592 nan 8.290 nan 0.000 0.571 487 Y N -0.330 120.015 120.300 0.075 0.000 3.078 487 Y HA -0.253 4.294 4.550 -0.005 0.000 0.202 487 Y C 1.265 177.251 175.900 0.144 0.000 1.322 487 Y CA 0.538 58.725 58.100 0.146 0.000 1.118 487 Y CB -1.910 36.479 38.460 -0.119 0.000 1.343 487 Y HN 0.887 nan 8.280 nan 0.000 0.499 488 S N -0.084 115.807 115.700 0.319 0.000 2.632 488 S HA 0.892 5.359 4.470 -0.005 0.000 0.289 488 S C -0.733 174.019 174.600 0.253 0.000 1.115 488 S CA -0.893 57.475 58.200 0.280 0.000 0.889 488 S CB 3.271 66.506 63.200 0.059 0.000 1.116 488 S HN 0.456 nan 8.310 nan 0.000 0.486 489 I N 0.944 121.600 120.570 0.144 0.000 2.569 489 I HA 0.526 4.693 4.170 -0.005 0.000 0.290 489 I C -1.498 174.559 176.117 -0.101 0.000 1.088 489 I CA -0.565 60.652 61.300 -0.138 0.000 1.047 489 I CB 1.672 39.405 38.000 -0.444 0.000 1.237 489 I HN 0.906 nan 8.210 nan 0.000 0.421 490 H N 4.387 123.357 119.070 -0.167 0.000 2.572 490 H HA 0.474 5.026 4.556 -0.005 0.000 0.359 490 H C -1.010 174.255 175.328 -0.105 0.000 1.134 490 H CA -0.987 54.990 56.048 -0.119 0.000 1.187 490 H CB 2.281 31.928 29.762 -0.191 0.000 1.597 490 H HN 0.424 nan 8.280 nan 0.000 0.524 491 T N 3.170 117.737 114.554 0.022 0.000 2.809 491 T HA 0.232 4.578 4.350 -0.005 0.000 0.284 491 T C -0.930 173.609 174.700 -0.269 0.000 0.992 491 T CA -0.663 61.366 62.100 -0.118 0.000 0.957 491 T CB 0.213 68.919 68.868 -0.270 0.000 0.942 491 T HN 0.300 nan 8.240 nan 0.000 0.439 492 Y N 2.603 122.933 120.300 0.049 0.000 2.342 492 Y HA 0.671 5.218 4.550 -0.005 0.000 0.334 492 Y C -0.082 175.881 175.900 0.104 0.000 1.067 492 Y CA -1.142 57.054 58.100 0.161 0.000 1.128 492 Y CB 0.989 39.594 38.460 0.242 0.000 1.200 492 Y HN 0.421 nan 8.280 nan 0.000 0.464 493 L N 3.235 124.647 121.223 0.315 0.000 2.401 493 L HA 0.607 4.944 4.340 -0.005 0.000 0.266 493 L C -1.346 175.708 176.870 0.307 0.000 0.991 493 L CA -0.541 54.316 54.840 0.029 0.000 0.818 493 L CB 1.746 43.676 42.059 -0.215 0.000 1.321 493 L HN 0.786 nan 8.230 nan 0.000 0.413 494 W N 0.363 121.642 121.300 -0.035 0.000 3.363 494 W HA 0.572 5.229 4.660 -0.005 0.000 0.306 494 W C -1.225 175.352 176.519 0.097 0.000 1.253 494 W CA -0.765 56.608 57.345 0.046 0.000 1.195 494 W CB 0.302 29.823 29.460 0.100 0.000 1.366 494 W HN 0.307 nan 8.180 nan 0.000 0.551 495 H N 2.047 121.228 119.070 0.184 0.000 2.732 495 H HA 0.341 4.894 4.556 -0.005 0.000 0.351 495 H C 0.972 176.428 175.328 0.212 0.000 1.090 495 H CA -0.263 55.845 56.048 0.099 0.000 1.431 495 H CB 1.274 31.105 29.762 0.116 0.000 1.447 495 H HN 0.506 nan 8.280 nan 0.000 0.582 496 R N 1.141 121.761 120.500 0.201 0.000 2.397 496 R HA 0.101 4.438 4.340 -0.005 0.000 0.241 496 R C 0.034 176.409 176.300 0.126 0.000 0.914 496 R CA 0.078 56.291 56.100 0.188 0.000 1.071 496 R CB 0.653 31.001 30.300 0.081 0.000 1.116 496 R HN 0.743 nan 8.270 nan 0.000 0.524 497 Q N 0.000 119.865 119.800 0.109 0.000 2.315 497 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 497 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 497 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481