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 3keh_1_B 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 MQYSHSIITS LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWRRQ 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 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 R N 1.118 121.574 120.500 -0.072 0.000 2.489 2 R HA 0.420 4.771 4.340 0.017 0.000 0.287 2 R C -2.429 173.836 176.300 -0.059 0.000 1.053 2 R CA -1.013 55.043 56.100 -0.074 0.000 1.036 2 R CB -0.075 30.049 30.300 -0.292 0.000 0.966 2 R HN 0.473 nan 8.270 nan 0.000 0.432 3 P HA 0.041 nan 4.420 nan 0.000 0.278 3 P C -0.081 177.278 177.300 0.099 0.000 1.266 3 P CA -0.800 62.316 63.100 0.026 0.000 0.807 3 P CB 0.814 32.534 31.700 0.032 0.000 1.094 4 c N 2.419 121.035 118.600 0.025 0.000 2.611 4 c HA 0.129 4.710 4.570 0.017 0.000 0.416 4 c C 0.541 174.663 174.090 0.054 0.000 1.366 4 c CA -0.264 56.093 56.329 0.047 0.000 1.761 4 c CB -1.861 40.628 42.510 -0.035 0.000 2.619 4 c HN 0.249 nan 8.230 nan 0.000 0.606 5 I N 9.151 129.758 120.570 0.062 0.000 2.287 5 I HA 0.318 4.499 4.170 0.017 0.000 0.290 5 I C -1.638 174.480 176.117 0.003 0.000 1.069 5 I CA -2.905 58.374 61.300 -0.034 0.000 1.237 5 I CB 0.470 38.384 38.000 -0.142 0.000 1.418 5 I HN 0.572 nan 8.210 nan 0.000 0.481 6 P HA 0.368 nan 4.420 nan 0.000 0.282 6 P C -0.726 176.577 177.300 0.006 0.000 1.249 6 P CA -0.591 62.520 63.100 0.018 0.000 0.806 6 P CB 1.944 33.641 31.700 -0.004 0.000 0.984 7 K N 0.655 121.073 120.400 0.029 0.000 2.546 7 K HA 0.484 4.814 4.320 0.017 0.000 0.264 7 K C -1.425 175.133 176.600 -0.070 0.000 0.937 7 K CA -0.590 55.664 56.287 -0.055 0.000 0.833 7 K CB 1.940 34.404 32.500 -0.059 0.000 1.378 7 K HN 0.369 nan 8.250 nan 0.000 0.432 8 S N 2.344 117.919 115.700 -0.207 0.000 2.537 8 S HA 0.624 5.105 4.470 0.017 0.000 0.301 8 S C -0.809 173.578 174.600 -0.354 0.000 1.092 8 S CA -0.565 57.561 58.200 -0.123 0.000 1.048 8 S CB 0.463 63.614 63.200 -0.082 0.000 1.053 8 S HN 0.518 nan 8.310 nan 0.000 0.501 9 F N 2.078 122.035 119.950 0.011 0.000 2.814 9 F HA 0.399 4.936 4.527 0.017 0.000 0.326 9 F C 1.497 177.248 175.800 -0.082 0.000 1.159 9 F CA -0.003 57.999 58.000 0.004 0.000 1.234 9 F CB 0.746 39.789 39.000 0.071 0.000 1.016 9 F HN 0.916 nan 8.300 nan 0.000 0.510 10 G N -0.229 108.574 108.800 0.004 0.000 2.147 10 G HA2 -0.326 3.644 3.960 0.017 0.000 0.244 10 G HA3 -0.326 3.644 3.960 0.017 0.000 0.244 10 G C -0.192 174.540 174.900 -0.279 0.000 1.005 10 G CA -0.096 44.912 45.100 -0.154 0.000 0.713 10 G HN 0.393 nan 8.290 nan 0.000 0.515 11 Y N -0.144 120.211 120.300 0.093 0.000 2.618 11 Y HA 0.475 5.035 4.550 0.016 0.000 0.326 11 Y C 2.060 178.003 175.900 0.071 0.000 1.168 11 Y CA -0.079 58.071 58.100 0.083 0.000 1.269 11 Y CB 1.053 39.571 38.460 0.097 0.000 1.388 11 Y HN 0.227 nan 8.280 nan 0.000 0.528 12 S N -1.116 114.735 115.700 0.252 0.000 2.462 12 S HA -0.088 4.392 4.470 0.017 0.000 0.243 12 S C 0.672 175.337 174.600 0.107 0.000 1.003 12 S CA 1.120 59.401 58.200 0.134 0.000 0.970 12 S CB -0.214 63.054 63.200 0.113 0.000 0.762 12 S HN 0.499 nan 8.310 nan 0.000 0.510 13 S N -0.820 114.990 115.700 0.183 0.000 2.790 13 S HA 0.651 5.132 4.470 0.017 0.000 0.292 13 S C -0.801 173.911 174.600 0.186 0.000 1.197 13 S CA -0.301 57.986 58.200 0.146 0.000 0.851 13 S CB 1.007 64.321 63.200 0.191 0.000 1.217 13 S HN 0.794 nan 8.310 nan 0.000 0.526 14 V N 0.615 120.626 119.914 0.162 0.000 3.093 14 V HA 0.968 5.098 4.120 0.017 0.000 0.320 14 V C 0.128 176.354 176.094 0.221 0.000 1.093 14 V CA -0.342 62.057 62.300 0.165 0.000 1.016 14 V CB 0.962 32.838 31.823 0.089 0.000 1.096 14 V HN 0.997 nan 8.190 nan 0.000 0.452 15 V N -1.468 118.584 119.914 0.229 0.000 3.093 15 V HA 0.653 4.784 4.120 0.017 0.000 0.320 15 V C -0.043 176.193 176.094 0.236 0.000 1.093 15 V CA -0.622 61.832 62.300 0.258 0.000 1.016 15 V CB 1.320 33.295 31.823 0.253 0.000 1.096 15 V HN 1.062 nan 8.190 nan 0.000 0.452 16 c N 2.336 121.087 118.600 0.252 0.000 2.225 16 c HA 0.569 5.149 4.570 0.017 0.000 0.323 16 c C 0.372 174.530 174.090 0.113 0.000 1.164 16 c CA -0.743 55.690 56.329 0.173 0.000 1.565 16 c CB -0.479 42.151 42.510 0.200 0.000 2.124 16 c HN 0.708 nan 8.230 nan 0.000 0.461 17 V N 2.939 122.924 119.914 0.120 0.000 2.599 17 V HA 0.150 4.281 4.120 0.017 0.000 0.300 17 V C 0.479 176.468 176.094 -0.175 0.000 1.034 17 V CA 0.307 62.616 62.300 0.015 0.000 1.115 17 V CB -0.117 31.743 31.823 0.062 0.000 0.934 17 V HN 0.995 nan 8.190 nan 0.000 0.485 18 c N 5.418 123.714 118.600 -0.506 0.000 2.712 18 c HA 0.776 5.356 4.570 0.017 0.000 0.308 18 c C 0.228 173.907 174.090 -0.685 0.000 1.201 18 c CA -0.835 55.112 56.329 -0.636 0.000 1.554 18 c CB 1.410 43.232 42.510 -1.146 0.000 2.117 18 c HN 1.096 nan 8.230 nan 0.000 0.480 19 N N 0.611 119.122 118.700 -0.315 0.000 3.513 19 N HA 0.600 5.351 4.740 0.017 0.000 0.351 19 N C 0.298 175.803 175.510 -0.008 0.000 1.624 19 N CA -0.099 52.860 53.050 -0.151 0.000 0.712 19 N CB 0.209 38.639 38.487 -0.094 0.000 2.106 19 N HN 0.491 nan 8.380 nan 0.000 0.649 20 A N -1.393 121.443 122.820 0.027 0.000 2.119 20 A HA 0.073 4.404 4.320 0.017 0.000 0.216 20 A C 1.419 179.032 177.584 0.047 0.000 1.152 20 A CA 1.873 53.941 52.037 0.053 0.000 0.708 20 A CB -1.157 17.869 19.000 0.043 0.000 0.805 20 A HN 0.841 nan 8.150 nan 0.000 0.460 21 T N -5.758 108.826 114.554 0.051 0.000 2.985 21 T HA 0.332 4.692 4.350 0.017 0.000 0.254 21 T C -0.009 174.755 174.700 0.106 0.000 1.021 21 T CA -0.027 62.110 62.100 0.063 0.000 0.957 21 T CB -0.157 68.747 68.868 0.060 0.000 1.047 21 T HN 0.302 nan 8.240 nan 0.000 0.511 22 Y N 0.006 120.277 120.300 -0.049 0.000 2.470 22 Y HA 0.581 5.140 4.550 0.016 0.000 0.341 22 Y C -1.617 174.221 175.900 -0.102 0.000 1.021 22 Y CA -1.446 56.616 58.100 -0.063 0.000 1.025 22 Y CB 1.995 40.415 38.460 -0.067 0.000 1.266 22 Y HN 0.287 nan 8.280 nan 0.000 0.448 23 c N 6.593 124.881 118.600 -0.520 0.000 2.985 23 c HA 0.345 4.926 4.570 0.017 0.000 0.332 23 c C -1.415 172.391 174.090 -0.472 0.000 1.164 23 c CA -0.833 55.303 56.329 -0.322 0.000 1.347 23 c CB 0.787 43.213 42.510 -0.140 0.000 1.764 23 c HN 0.928 nan 8.230 nan 0.000 0.489 24 D N 3.104 123.391 120.400 -0.189 0.000 2.424 24 D HA 0.383 5.033 4.640 0.017 0.000 0.244 24 D C -0.124 176.077 176.300 -0.165 0.000 1.134 24 D CA 0.453 54.366 54.000 -0.145 0.000 0.881 24 D CB 1.253 42.051 40.800 -0.003 0.000 1.191 24 D HN 0.798 nan 8.370 nan 0.000 0.445 25 S N 0.834 116.404 115.700 -0.217 0.000 2.638 25 S HA 0.651 5.131 4.470 0.017 0.000 0.274 25 S C -1.120 173.337 174.600 -0.238 0.000 1.157 25 S CA -1.022 57.078 58.200 -0.166 0.000 0.826 25 S CB 0.969 64.119 63.200 -0.084 0.000 1.139 25 S HN 0.357 nan 8.310 nan 0.000 0.474 26 F N 1.215 121.190 119.950 0.042 0.000 2.440 26 F HA 0.484 5.020 4.527 0.015 0.000 0.328 26 F C 0.941 176.769 175.800 0.046 0.000 1.070 26 F CA -0.542 57.496 58.000 0.063 0.000 1.011 26 F CB 0.876 39.914 39.000 0.064 0.000 1.226 26 F HN 0.541 nan 8.300 nan 0.000 0.491 27 D N 1.686 122.253 120.400 0.278 0.000 2.357 27 D HA 0.174 4.825 4.640 0.017 0.000 0.242 27 D C -2.280 174.122 176.300 0.170 0.000 1.153 27 D CA -1.000 53.104 54.000 0.173 0.000 0.918 27 D CB 0.576 41.458 40.800 0.138 0.000 1.181 27 D HN 0.093 nan 8.370 nan 0.000 0.435 28 P HA 0.098 nan 4.420 nan 0.000 0.264 28 P C -2.312 175.048 177.300 0.100 0.000 1.193 28 P CA -0.755 62.400 63.100 0.093 0.000 0.763 28 P CB -0.335 31.409 31.700 0.074 0.000 0.810 29 P HA 0.060 nan 4.420 nan 0.000 0.268 29 P C -0.599 176.784 177.300 0.138 0.000 1.204 29 P CA 0.325 63.488 63.100 0.105 0.000 0.768 29 P CB 0.524 32.267 31.700 0.072 0.000 0.842 30 T N 1.617 116.254 114.554 0.139 0.000 2.910 30 T HA 0.588 4.948 4.350 0.017 0.000 0.287 30 T C -0.667 174.125 174.700 0.153 0.000 1.050 30 T CA -0.277 61.913 62.100 0.151 0.000 1.011 30 T CB 0.927 69.854 68.868 0.098 0.000 1.195 30 T HN 0.158 nan 8.240 nan 0.000 0.540 31 F N 2.198 122.192 119.950 0.072 0.000 2.495 31 F HA 0.485 5.024 4.527 0.021 0.000 0.327 31 F C -1.895 173.937 175.800 0.055 0.000 1.103 31 F CA -2.043 55.997 58.000 0.067 0.000 0.949 31 F CB 1.500 40.532 39.000 0.053 0.000 1.142 31 F HN 0.306 nan 8.300 nan 0.000 0.457 32 P HA 0.172 nan 4.420 nan 0.000 0.268 32 P C -0.791 176.620 177.300 0.186 0.000 1.204 32 P CA -0.250 62.908 63.100 0.096 0.000 0.768 32 P CB 0.625 32.370 31.700 0.076 0.000 0.842 33 A N 4.047 126.935 122.820 0.114 0.000 2.520 33 A HA 0.077 4.407 4.320 0.017 0.000 0.235 33 A C 0.534 178.194 177.584 0.127 0.000 1.065 33 A CA -0.443 51.658 52.037 0.107 0.000 0.764 33 A CB -0.278 18.759 19.000 0.063 0.000 1.002 33 A HN 0.737 nan 8.150 nan 0.000 0.502 34 L N 1.702 122.997 121.223 0.120 0.000 2.540 34 L HA 0.316 4.666 4.340 0.017 0.000 0.276 34 L C 1.412 178.345 176.870 0.105 0.000 1.212 34 L CA 1.633 56.550 54.840 0.127 0.000 0.893 34 L CB 0.193 42.309 42.059 0.096 0.000 1.138 34 L HN 1.347 nan 8.230 nan 0.000 0.491 35 G N 1.959 110.830 108.800 0.118 0.000 2.234 35 G HA2 -0.267 3.704 3.960 0.017 0.000 0.235 35 G HA3 -0.267 3.704 3.960 0.017 0.000 0.235 35 G C 0.269 175.218 174.900 0.082 0.000 0.997 35 G CA 0.236 45.387 45.100 0.085 0.000 0.623 35 G HN 0.898 nan 8.290 nan 0.000 0.514 36 T N -0.517 114.094 114.554 0.096 0.000 2.885 36 T HA 0.762 5.122 4.350 0.017 0.000 0.285 36 T C -0.187 174.604 174.700 0.152 0.000 1.019 36 T CA -0.231 61.901 62.100 0.053 0.000 1.010 36 T CB 2.076 70.926 68.868 -0.030 0.000 1.022 36 T HN 1.468 nan 8.240 nan 0.000 0.466 37 F N 0.796 120.777 119.950 0.053 0.000 2.483 37 F HA 0.855 5.385 4.527 0.005 0.000 0.329 37 F C -0.303 175.543 175.800 0.075 0.000 1.064 37 F CA -1.074 56.998 58.000 0.121 0.000 0.986 37 F CB 1.408 40.437 39.000 0.047 0.000 1.218 37 F HN 0.548 nan 8.300 nan 0.000 0.484 38 S N 2.018 117.879 115.700 0.269 0.000 2.509 38 S HA 0.564 5.044 4.470 0.017 0.000 0.297 38 S C -0.871 173.820 174.600 0.153 0.000 1.118 38 S CA -0.829 57.373 58.200 0.003 0.000 1.074 38 S CB 1.129 64.258 63.200 -0.118 0.000 1.038 38 S HN 0.751 nan 8.310 nan 0.000 0.498 39 R N 2.212 122.636 120.500 -0.126 0.000 2.561 39 R HA 0.438 4.789 4.340 0.017 0.000 0.297 39 R C -1.939 174.034 176.300 -0.546 0.000 0.969 39 R CA -0.450 55.478 56.100 -0.287 0.000 0.879 39 R CB 0.921 31.121 30.300 -0.167 0.000 1.178 39 R HN 0.624 nan 8.270 nan 0.000 0.445 40 Y N 1.456 121.492 120.300 -0.440 0.000 2.377 40 Y HA 0.300 4.862 4.550 0.020 0.000 0.339 40 Y C -0.094 175.681 175.900 -0.208 0.000 1.011 40 Y CA -0.534 57.397 58.100 -0.282 0.000 1.093 40 Y CB 1.990 40.262 38.460 -0.314 0.000 1.201 40 Y HN 0.546 nan 8.280 nan 0.000 0.455 41 E N 1.754 121.962 120.200 0.014 0.000 2.224 41 E HA 0.651 5.011 4.350 0.017 0.000 0.265 41 E C -1.547 175.196 176.600 0.237 0.000 0.878 41 E CA -0.560 55.848 56.400 0.013 0.000 0.759 41 E CB 1.168 30.749 29.700 -0.199 0.000 1.164 41 E HN 0.585 nan 8.360 nan 0.000 0.414 42 S N 2.289 118.198 115.700 0.348 0.000 2.521 42 S HA 0.606 5.086 4.470 0.017 0.000 0.295 42 S C -0.902 173.891 174.600 0.322 0.000 1.098 42 S CA -0.774 57.630 58.200 0.341 0.000 0.999 42 S CB 1.758 65.256 63.200 0.497 0.000 1.034 42 S HN 0.647 nan 8.310 nan 0.000 0.483 43 T N -1.014 113.581 114.554 0.068 0.000 2.903 43 T HA 0.481 4.841 4.350 0.017 0.000 0.299 43 T C 0.797 174.956 174.700 -0.901 0.000 1.093 43 T CA -0.996 60.961 62.100 -0.239 0.000 1.002 43 T CB 1.693 70.491 68.868 -0.117 0.000 1.127 43 T HN 0.472 nan 8.240 nan 0.000 0.488 44 R N 1.082 120.731 120.500 -1.418 0.000 2.117 44 R HA -0.130 4.220 4.340 0.017 0.000 0.243 44 R C 1.975 177.928 176.300 -0.579 0.000 1.143 44 R CA 2.260 57.478 56.100 -1.471 0.000 0.968 44 R CB -0.772 28.821 30.300 -1.178 0.000 0.863 44 R HN 0.816 nan 8.270 nan 0.000 0.444 45 S N -1.696 113.789 115.700 -0.359 0.000 2.603 45 S HA 0.089 4.569 4.470 0.017 0.000 0.229 45 S C 1.263 175.781 174.600 -0.136 0.000 0.972 45 S CA 0.677 58.769 58.200 -0.181 0.000 0.935 45 S CB 0.529 63.661 63.200 -0.114 0.000 0.769 45 S HN 0.620 nan 8.310 nan 0.000 0.536 46 G N 0.839 109.544 108.800 -0.159 0.000 2.551 46 G HA2 -0.129 3.841 3.960 0.017 0.000 0.186 46 G HA3 -0.129 3.841 3.960 0.017 0.000 0.186 46 G C 0.020 174.874 174.900 -0.078 0.000 1.002 46 G CA -0.776 44.269 45.100 -0.093 0.000 0.723 46 G HN 0.479 nan 8.290 nan 0.000 0.481 47 R N 0.929 121.386 120.500 -0.072 0.000 2.442 47 R HA 0.525 4.876 4.340 0.017 0.000 0.291 47 R C -0.324 175.957 176.300 -0.032 0.000 1.069 47 R CA -0.025 56.051 56.100 -0.041 0.000 1.022 47 R CB 0.454 30.749 30.300 -0.009 0.000 0.976 47 R HN 0.004 nan 8.270 nan 0.000 0.443 48 R N 4.157 124.607 120.500 -0.082 0.000 2.407 48 R HA 0.180 4.531 4.340 0.017 0.000 0.298 48 R C -0.065 176.190 176.300 -0.074 0.000 1.166 48 R CA -0.568 55.414 56.100 -0.196 0.000 1.006 48 R CB 1.080 31.072 30.300 -0.513 0.000 1.145 48 R HN 0.787 nan 8.270 nan 0.000 0.538 49 M N 0.733 120.408 119.600 0.125 0.000 2.259 49 M HA -0.254 4.237 4.480 0.017 0.000 0.188 49 M C -0.420 176.043 176.300 0.272 0.000 0.665 49 M CA 1.137 56.604 55.300 0.278 0.000 0.464 49 M CB -1.248 31.603 32.600 0.419 0.000 1.063 49 M HN 0.413 nan 8.290 nan 0.000 0.912 50 E N 1.002 121.258 120.200 0.092 0.000 2.344 50 E HA 0.335 4.696 4.350 0.017 0.000 0.270 50 E C -0.296 176.202 176.600 -0.170 0.000 1.021 50 E CA -0.447 55.940 56.400 -0.020 0.000 0.887 50 E CB 0.824 30.493 29.700 -0.052 0.000 0.997 50 E HN 0.338 nan 8.360 nan 0.000 0.429 51 L N 3.682 124.747 121.223 -0.264 0.000 2.292 51 L HA 0.377 4.727 4.340 0.017 0.000 0.284 51 L C -0.608 176.047 176.870 -0.358 0.000 1.065 51 L CA 0.331 54.826 54.840 -0.575 0.000 0.806 51 L CB 0.863 42.590 42.059 -0.554 0.000 1.175 51 L HN 0.559 nan 8.230 nan 0.000 0.431 52 S N 5.420 120.886 115.700 -0.390 0.000 2.685 52 S HA 0.846 5.326 4.470 0.017 0.000 0.282 52 S C -0.855 173.549 174.600 -0.328 0.000 1.159 52 S CA -0.959 57.076 58.200 -0.274 0.000 0.833 52 S CB 1.701 64.787 63.200 -0.191 0.000 1.151 52 S HN 0.850 nan 8.310 nan 0.000 0.485 53 M N 0.669 120.064 119.600 -0.343 0.000 2.520 53 M HA 0.742 5.232 4.480 0.017 0.000 0.283 53 M C -1.100 174.828 176.300 -0.621 0.000 1.237 53 M CA 0.061 55.049 55.300 -0.520 0.000 0.885 53 M CB 1.589 33.983 32.600 -0.343 0.000 1.727 53 M HN 1.300 nan 8.290 nan 0.000 0.468 54 G N 2.832 110.994 108.800 -1.064 0.000 2.608 54 G HA2 0.733 4.703 3.960 0.017 0.000 0.291 54 G HA3 0.733 4.703 3.960 0.017 0.000 0.291 54 G C -3.441 171.190 174.900 -0.447 0.000 1.425 54 G CA -0.704 43.975 45.100 -0.702 0.000 0.787 54 G HN 0.450 nan 8.290 nan 0.000 0.484 55 P HA 0.501 nan 4.420 nan 0.000 0.281 55 P C -0.753 176.664 177.300 0.194 0.000 1.249 55 P CA -0.477 62.660 63.100 0.063 0.000 0.810 55 P CB 2.096 33.821 31.700 0.042 0.000 1.008 56 I N 2.556 123.202 120.570 0.126 0.000 2.331 56 I HA 0.130 4.311 4.170 0.017 0.000 0.292 56 I C 0.890 177.049 176.117 0.071 0.000 0.998 56 I CA -0.298 61.043 61.300 0.068 0.000 1.267 56 I CB 0.832 38.826 38.000 -0.010 0.000 1.386 56 I HN 0.152 nan 8.210 nan 0.000 0.476 57 Q N 4.917 124.771 119.800 0.090 0.000 2.259 57 Q HA 0.354 4.705 4.340 0.017 0.000 0.246 57 Q C 0.787 176.871 176.000 0.140 0.000 0.920 57 Q CA -0.248 55.607 55.803 0.087 0.000 0.895 57 Q CB 1.644 30.411 28.738 0.049 0.000 1.220 57 Q HN 0.823 nan 8.270 nan 0.000 0.439 58 A N 3.238 126.107 122.820 0.081 0.000 1.930 58 A HA -0.100 4.231 4.320 0.017 0.000 0.217 58 A C 0.350 177.966 177.584 0.055 0.000 1.175 58 A CA 1.219 53.314 52.037 0.096 0.000 0.627 58 A CB 0.025 19.053 19.000 0.048 0.000 0.815 58 A HN 0.798 nan 8.150 nan 0.000 0.443 59 N N -1.850 116.776 118.700 -0.124 0.000 2.262 59 N HA 0.451 5.201 4.740 0.017 0.000 0.295 59 N C -1.165 174.016 175.510 -0.549 0.000 1.161 59 N CA -0.578 52.264 53.050 -0.346 0.000 0.767 59 N CB 1.505 39.880 38.487 -0.188 0.000 1.499 59 N HN 0.403 nan 8.380 nan 0.000 0.476 60 H N 0.489 118.996 119.070 -0.937 0.000 2.744 60 H HA 0.359 4.923 4.556 0.014 0.000 0.339 60 H C -1.523 173.576 175.328 -0.381 0.000 1.004 60 H CA -0.503 55.112 56.048 -0.722 0.000 1.257 60 H CB 1.072 30.217 29.762 -1.027 0.000 1.552 60 H HN 0.489 nan 8.280 nan 0.000 0.522 61 T N 4.016 118.158 114.554 -0.687 0.000 2.743 61 T HA 0.582 4.943 4.350 0.017 0.000 0.292 61 T C 0.320 174.628 174.700 -0.654 0.000 0.972 61 T CA -0.321 61.442 62.100 -0.563 0.000 0.967 61 T CB 1.155 69.856 68.868 -0.278 0.000 0.926 61 T HN 0.796 nan 8.240 nan 0.000 0.459 62 G N 0.641 109.083 108.800 -0.596 0.000 2.451 62 G HA2 0.465 4.436 3.960 0.017 0.000 0.292 62 G HA3 0.465 4.436 3.960 0.017 0.000 0.292 62 G C 0.112 174.947 174.900 -0.107 0.000 1.427 62 G CA -0.019 44.912 45.100 -0.281 0.000 0.792 62 G HN 0.498 nan 8.290 nan 0.000 0.498 63 T N -1.509 113.031 114.554 -0.022 0.000 2.975 63 T HA 0.406 4.766 4.350 0.017 0.000 0.257 63 T C 1.294 176.020 174.700 0.043 0.000 1.003 63 T CA 1.475 63.581 62.100 0.010 0.000 0.932 63 T CB -0.348 68.517 68.868 -0.005 0.000 1.087 63 T HN 1.254 nan 8.240 nan 0.000 0.512 64 G N 2.009 110.847 108.800 0.064 0.000 2.611 64 G HA2 0.464 4.435 3.960 0.017 0.000 0.273 64 G HA3 0.464 4.435 3.960 0.017 0.000 0.273 64 G C -0.351 174.591 174.900 0.070 0.000 1.305 64 G CA -0.650 44.488 45.100 0.062 0.000 1.010 64 G HN 0.424 nan 8.290 nan 0.000 0.509 65 L N -0.540 120.703 121.223 0.033 0.000 2.453 65 L HA 0.485 4.836 4.340 0.017 0.000 0.272 65 L C -0.400 176.464 176.870 -0.009 0.000 1.182 65 L CA -0.443 54.405 54.840 0.014 0.000 0.858 65 L CB 0.969 43.027 42.059 -0.002 0.000 1.120 65 L HN 0.306 nan 8.230 nan 0.000 0.474 66 L N 6.354 127.575 121.223 -0.004 0.000 2.415 66 L HA 0.475 4.826 4.340 0.017 0.000 0.268 66 L C -1.287 175.559 176.870 -0.040 0.000 0.984 66 L CA -0.251 54.569 54.840 -0.033 0.000 0.853 66 L CB 1.158 43.229 42.059 0.021 0.000 1.215 66 L HN 0.522 nan 8.230 nan 0.000 0.419 67 L N 4.721 125.900 121.223 -0.075 0.000 2.281 67 L HA 0.459 4.810 4.340 0.017 0.000 0.285 67 L C -0.061 176.763 176.870 -0.076 0.000 1.074 67 L CA -0.241 54.564 54.840 -0.059 0.000 0.817 67 L CB 0.876 42.902 42.059 -0.055 0.000 1.168 67 L HN 0.570 nan 8.230 nan 0.000 0.434 68 T N 4.258 118.786 114.554 -0.044 0.000 2.772 68 T HA 0.345 4.705 4.350 0.017 0.000 0.288 68 T C -0.131 174.562 174.700 -0.012 0.000 0.994 68 T CA -0.514 61.553 62.100 -0.055 0.000 0.951 68 T CB 1.501 70.346 68.868 -0.039 0.000 0.933 68 T HN 0.278 nan 8.240 nan 0.000 0.447 69 L N 3.986 125.208 121.223 -0.000 0.000 2.490 69 L HA 0.158 4.509 4.340 0.017 0.000 0.274 69 L C 0.200 177.090 176.870 0.034 0.000 1.201 69 L CA 0.700 55.569 54.840 0.050 0.000 0.869 69 L CB 0.306 42.431 42.059 0.109 0.000 1.123 69 L HN 0.620 nan 8.230 nan 0.000 0.484 70 Q N 6.486 126.316 119.800 0.050 0.000 2.788 70 Q HA 0.251 4.601 4.340 0.017 0.000 0.261 70 Q C -1.866 174.155 176.000 0.034 0.000 1.029 70 Q CA -1.693 54.133 55.803 0.039 0.000 0.848 70 Q CB 0.890 29.658 28.738 0.050 0.000 1.185 70 Q HN 0.535 nan 8.270 nan 0.000 0.482 71 P HA -0.218 nan 4.420 nan 0.000 0.218 71 P C 0.684 177.980 177.300 -0.006 0.000 1.147 71 P CA 1.439 64.548 63.100 0.016 0.000 0.827 71 P CB 0.514 32.224 31.700 0.015 0.000 0.778 72 E N -1.379 118.812 120.200 -0.015 0.000 2.447 72 E HA 0.006 4.366 4.350 0.017 0.000 0.195 72 E C 0.789 177.330 176.600 -0.097 0.000 1.028 72 E CA 0.297 56.670 56.400 -0.044 0.000 0.876 72 E CB -0.493 29.188 29.700 -0.032 0.000 0.885 72 E HN 0.209 nan 8.360 nan 0.000 0.500 73 Q N 1.932 121.678 119.800 -0.089 0.000 2.613 73 Q HA 0.038 4.388 4.340 0.017 0.000 0.228 73 Q C -0.505 175.232 176.000 -0.439 0.000 1.318 73 Q CA 0.270 55.941 55.803 -0.221 0.000 0.907 73 Q CB -0.013 28.737 28.738 0.020 0.000 1.593 73 Q HN -0.014 nan 8.270 nan 0.000 0.559 74 K N 2.466 122.567 120.400 -0.499 0.000 2.258 74 K HA 0.373 4.704 4.320 0.017 0.000 0.284 74 K C -0.006 176.182 176.600 -0.687 0.000 1.051 74 K CA 0.017 56.062 56.287 -0.403 0.000 0.923 74 K CB 0.630 33.018 32.500 -0.187 0.000 1.046 74 K HN 0.160 nan 8.250 nan 0.000 0.474 75 F N 0.198 120.177 119.950 0.047 0.000 3.064 75 F HA 0.142 4.679 4.527 0.017 0.000 0.322 75 F C 0.946 176.795 175.800 0.081 0.000 1.463 75 F CA -0.924 57.115 58.000 0.066 0.000 1.044 75 F CB 0.000 39.019 39.000 0.032 0.000 1.743 75 F HN 0.342 nan 8.300 nan 0.000 0.423 76 Q N 2.642 122.649 119.800 0.344 0.000 2.349 76 Q HA 0.073 4.424 4.340 0.017 0.000 0.287 76 Q C -1.010 175.087 176.000 0.162 0.000 1.044 76 Q CA 0.303 56.241 55.803 0.225 0.000 0.918 76 Q CB 0.593 29.451 28.738 0.201 0.000 1.242 76 Q HN 0.469 nan 8.270 nan 0.000 0.405 77 K N 1.581 122.060 120.400 0.131 0.000 2.126 77 K HA 0.387 4.717 4.320 0.017 0.000 0.257 77 K C -0.631 176.018 176.600 0.081 0.000 1.007 77 K CA -0.704 55.641 56.287 0.096 0.000 0.928 77 K CB 1.314 33.862 32.500 0.080 0.000 1.013 77 K HN 0.481 nan 8.250 nan 0.000 0.473 78 V N 3.261 123.206 119.914 0.052 0.000 2.370 78 V HA 0.049 4.180 4.120 0.017 0.000 0.283 78 V C 1.033 177.107 176.094 -0.033 0.000 1.023 78 V CA -0.394 61.914 62.300 0.013 0.000 0.857 78 V CB 1.330 33.175 31.823 0.038 0.000 0.985 78 V HN 0.728 nan 8.190 nan 0.000 0.443 79 K N 4.206 124.571 120.400 -0.059 0.000 1.984 79 K HA 0.277 4.607 4.320 0.017 0.000 0.209 79 K C 0.794 177.280 176.600 -0.189 0.000 1.046 79 K CA 1.792 57.999 56.287 -0.133 0.000 0.934 79 K CB -0.336 32.107 32.500 -0.095 0.000 0.717 79 K HN 1.007 nan 8.250 nan 0.000 0.438 80 G N -2.556 106.080 108.800 -0.273 0.000 2.350 80 G HA2 0.258 4.229 3.960 0.017 0.000 0.276 80 G HA3 0.258 4.229 3.960 0.017 0.000 0.276 80 G C -1.471 173.018 174.900 -0.684 0.000 1.313 80 G CA -0.736 44.166 45.100 -0.329 0.000 0.903 80 G HN 0.043 nan 8.290 nan 0.000 0.490 81 F N -0.028 119.880 119.950 -0.070 0.000 2.588 81 F HA 0.891 5.430 4.527 0.020 0.000 0.314 81 F C 0.846 176.425 175.800 -0.369 0.000 1.069 81 F CA 0.417 58.319 58.000 -0.162 0.000 0.931 81 F CB 2.349 41.256 39.000 -0.155 0.000 1.260 81 F HN 1.248 nan 8.300 nan 0.000 0.465 82 G N -0.333 108.184 108.800 -0.472 0.000 2.364 82 G HA2 0.579 4.549 3.960 0.017 0.000 0.286 82 G HA3 0.579 4.549 3.960 0.017 0.000 0.286 82 G C -1.286 173.226 174.900 -0.646 0.000 1.241 82 G CA -0.033 44.529 45.100 -0.896 0.000 0.887 82 G HN 1.121 nan 8.290 nan 0.000 0.484 83 G N -1.733 106.931 108.800 -0.227 0.000 2.600 83 G HA2 0.760 4.730 3.960 0.017 0.000 0.293 83 G HA3 0.760 4.730 3.960 0.017 0.000 0.293 83 G C -1.190 173.779 174.900 0.115 0.000 1.408 83 G CA 0.491 45.587 45.100 -0.008 0.000 0.782 83 G HN 1.806 nan 8.290 nan 0.000 0.482 84 A N -0.077 122.833 122.820 0.149 0.000 2.260 84 A HA 0.622 4.952 4.320 0.017 0.000 0.314 84 A C -0.018 177.595 177.584 0.048 0.000 1.257 84 A CA -0.568 51.577 52.037 0.180 0.000 0.871 84 A CB 1.073 20.299 19.000 0.378 0.000 1.166 84 A HN 0.773 nan 8.150 nan 0.000 0.522 85 M N 4.237 123.896 119.600 0.099 0.000 3.237 85 M HA 0.180 4.670 4.480 0.017 0.000 0.266 85 M C 0.598 176.907 176.300 0.015 0.000 1.456 85 M CA 0.078 55.415 55.300 0.062 0.000 1.593 85 M CB -0.909 31.758 32.600 0.111 0.000 1.129 85 M HN 0.715 nan 8.290 nan 0.000 0.547 86 T N -0.937 113.546 114.554 -0.118 0.000 2.874 86 T HA 0.292 4.653 4.350 0.017 0.000 0.281 86 T C 0.858 175.527 174.700 -0.052 0.000 0.994 86 T CA -0.882 61.125 62.100 -0.155 0.000 1.015 86 T CB 0.837 69.454 68.868 -0.417 0.000 1.028 86 T HN 0.458 nan 8.240 nan 0.000 0.523 87 D N 1.203 121.606 120.400 0.005 0.000 2.133 87 D HA -0.159 4.491 4.640 0.017 0.000 0.192 87 D C 2.353 178.680 176.300 0.046 0.000 1.001 87 D CA 1.901 55.937 54.000 0.059 0.000 0.844 87 D CB -0.836 40.028 40.800 0.107 0.000 0.944 87 D HN 0.758 nan 8.370 nan 0.000 0.447 88 A N 0.967 123.818 122.820 0.052 0.000 1.892 88 A HA -0.144 4.186 4.320 0.017 0.000 0.218 88 A C 2.324 179.918 177.584 0.017 0.000 1.188 88 A CA 2.779 54.866 52.037 0.082 0.000 0.631 88 A CB -0.854 18.277 19.000 0.218 0.000 0.822 88 A HN 0.277 nan 8.150 nan 0.000 0.447 89 A N -0.278 122.511 122.820 -0.052 0.000 1.841 89 A HA 0.183 4.514 4.320 0.017 0.000 0.214 89 A C 2.589 180.170 177.584 -0.005 0.000 1.195 89 A CA 2.347 54.355 52.037 -0.049 0.000 0.611 89 A CB -1.344 17.606 19.000 -0.083 0.000 0.835 89 A HN 1.225 nan 8.150 nan 0.000 0.443 90 A N -0.438 122.386 122.820 0.007 0.000 1.903 90 A HA -0.186 4.144 4.320 0.017 0.000 0.219 90 A C 2.220 179.815 177.584 0.018 0.000 1.191 90 A CA 2.065 54.114 52.037 0.020 0.000 0.638 90 A CB -0.846 18.172 19.000 0.031 0.000 0.823 90 A HN 0.820 nan 8.150 nan 0.000 0.451 91 L N 0.257 121.495 121.223 0.024 0.000 1.989 91 L HA -0.214 4.137 4.340 0.017 0.000 0.211 91 L C 2.113 178.996 176.870 0.022 0.000 1.071 91 L CA 2.412 57.269 54.840 0.027 0.000 0.749 91 L CB -0.632 41.452 42.059 0.041 0.000 0.890 91 L HN 0.385 nan 8.230 nan 0.000 0.431 92 N N 0.072 118.785 118.700 0.022 0.000 2.043 92 N HA -0.206 4.545 4.740 0.017 0.000 0.193 92 N C 1.964 177.471 175.510 -0.005 0.000 1.037 92 N CA 2.219 55.278 53.050 0.015 0.000 0.851 92 N CB -0.382 38.114 38.487 0.015 0.000 1.027 92 N HN 0.443 nan 8.380 nan 0.000 0.422 93 I N 1.128 121.688 120.570 -0.017 0.000 2.208 93 I HA -0.233 3.948 4.170 0.017 0.000 0.245 93 I C 1.916 178.018 176.117 -0.024 0.000 1.097 93 I CA 0.990 62.264 61.300 -0.043 0.000 1.363 93 I CB -0.263 37.717 38.000 -0.033 0.000 1.051 93 I HN 0.061 nan 8.210 nan 0.000 0.413 94 L N 0.443 121.663 121.223 -0.004 0.000 2.610 94 L HA 0.004 4.354 4.340 0.017 0.000 0.232 94 L C 2.243 179.117 176.870 0.007 0.000 1.149 94 L CA 0.171 55.012 54.840 0.002 0.000 0.872 94 L CB -0.254 41.809 42.059 0.007 0.000 0.992 94 L HN 0.201 nan 8.230 nan 0.000 0.447 95 A N -0.665 122.160 122.820 0.009 0.000 2.267 95 A HA 0.274 4.605 4.320 0.017 0.000 0.213 95 A C 0.879 178.474 177.584 0.018 0.000 1.192 95 A CA -0.162 51.884 52.037 0.015 0.000 0.851 95 A CB 0.030 19.041 19.000 0.020 0.000 0.881 95 A HN 0.221 nan 8.150 nan 0.000 0.494 96 L N 0.873 122.106 121.223 0.017 0.000 2.456 96 L HA 0.288 4.638 4.340 0.017 0.000 0.257 96 L C 1.120 178.006 176.870 0.027 0.000 1.162 96 L CA -0.507 54.350 54.840 0.030 0.000 0.808 96 L CB 0.926 43.010 42.059 0.042 0.000 1.136 96 L HN 0.332 nan 8.230 nan 0.000 0.466 97 S N 0.424 116.145 115.700 0.034 0.000 2.569 97 S HA 0.077 4.558 4.470 0.017 0.000 0.274 97 S C -1.929 172.689 174.600 0.030 0.000 1.353 97 S CA -0.894 57.324 58.200 0.030 0.000 1.023 97 S CB 0.347 63.566 63.200 0.031 0.000 0.876 97 S HN 0.425 nan 8.310 nan 0.000 0.540 98 P HA -0.022 nan 4.420 nan 0.000 0.214 98 P C -1.494 175.825 177.300 0.031 0.000 1.163 98 P CA 1.380 64.494 63.100 0.023 0.000 0.883 98 P CB -1.223 30.488 31.700 0.018 0.000 0.788 99 P HA -0.086 nan 4.420 nan 0.000 0.219 99 P C 1.424 178.767 177.300 0.072 0.000 1.150 99 P CA 1.672 64.799 63.100 0.045 0.000 0.814 99 P CB -0.656 31.067 31.700 0.038 0.000 0.787 100 A N -0.165 122.708 122.820 0.089 0.000 1.917 100 A HA -0.306 4.025 4.320 0.017 0.000 0.219 100 A C 2.254 179.914 177.584 0.126 0.000 1.182 100 A CA 1.860 53.999 52.037 0.170 0.000 0.633 100 A CB -1.376 17.720 19.000 0.159 0.000 0.819 100 A HN 0.196 nan 8.150 nan 0.000 0.448 101 Q N -0.572 119.249 119.800 0.036 0.000 1.967 101 Q HA -0.177 4.173 4.340 0.017 0.000 0.202 101 Q C 2.064 178.058 176.000 -0.010 0.000 0.985 101 Q CA 1.483 57.272 55.803 -0.024 0.000 0.839 101 Q CB -0.273 28.461 28.738 -0.008 0.000 0.906 101 Q HN 0.641 nan 8.270 nan 0.000 0.423 102 N N 0.637 119.352 118.700 0.024 0.000 2.091 102 N HA -0.190 4.560 4.740 0.017 0.000 0.193 102 N C 1.840 177.378 175.510 0.046 0.000 1.021 102 N CA 1.216 54.288 53.050 0.036 0.000 0.862 102 N CB -0.334 38.175 38.487 0.037 0.000 1.018 102 N HN 0.216 nan 8.380 nan 0.000 0.429 103 L N 0.596 121.859 121.223 0.067 0.000 2.056 103 L HA -0.104 4.247 4.340 0.017 0.000 0.207 103 L C 2.481 179.401 176.870 0.084 0.000 1.078 103 L CA 0.613 55.517 54.840 0.107 0.000 0.749 103 L CB -0.448 41.716 42.059 0.175 0.000 0.901 103 L HN 0.154 nan 8.230 nan 0.000 0.433 104 L N -0.283 120.887 121.223 -0.088 0.000 2.042 104 L HA -0.263 4.088 4.340 0.017 0.000 0.210 104 L C 2.478 179.246 176.870 -0.170 0.000 1.076 104 L CA 1.472 56.010 54.840 -0.503 0.000 0.749 104 L CB -0.077 41.389 42.059 -0.987 0.000 0.893 104 L HN 0.213 nan 8.230 nan 0.000 0.432 105 L N -0.606 120.621 121.223 0.006 0.000 2.072 105 L HA -0.201 4.149 4.340 0.017 0.000 0.205 105 L C 2.644 179.685 176.870 0.286 0.000 1.079 105 L CA 1.278 56.259 54.840 0.235 0.000 0.752 105 L CB -0.520 41.661 42.059 0.204 0.000 0.906 105 L HN 0.229 nan 8.230 nan 0.000 0.436 106 K N -0.329 120.164 120.400 0.155 0.000 2.103 106 K HA -0.139 4.192 4.320 0.017 0.000 0.207 106 K C 2.277 178.932 176.600 0.091 0.000 1.048 106 K CA 1.336 57.705 56.287 0.137 0.000 0.930 106 K CB -0.215 32.341 32.500 0.092 0.000 0.716 106 K HN 0.105 nan 8.250 nan 0.000 0.444 107 S N 0.193 115.910 115.700 0.029 0.000 2.392 107 S HA -0.168 4.313 4.470 0.017 0.000 0.232 107 S C 1.628 176.216 174.600 -0.019 0.000 1.041 107 S CA 1.371 59.570 58.200 -0.001 0.000 1.026 107 S CB -0.189 62.887 63.200 -0.207 0.000 0.845 107 S HN 0.368 nan 8.310 nan 0.000 0.465 108 Y N -1.990 118.191 120.300 -0.198 0.000 2.479 108 Y HA 0.194 4.754 4.550 0.017 0.000 0.283 108 Y C 1.277 176.705 175.900 -0.788 0.000 1.109 108 Y CA 0.299 57.940 58.100 -0.766 0.000 1.239 108 Y CB 0.315 38.072 38.460 -1.171 0.000 1.108 108 Y HN 0.219 nan 8.280 nan 0.000 0.548 109 F N -2.113 117.892 119.950 0.093 0.000 2.784 109 F HA 0.185 4.723 4.527 0.019 0.000 0.323 109 F C 1.090 176.920 175.800 0.050 0.000 1.085 109 F CA -0.326 57.725 58.000 0.085 0.000 1.196 109 F CB 0.506 39.564 39.000 0.095 0.000 1.053 109 F HN -0.269 nan 8.300 nan 0.000 0.578 110 S N 0.067 115.872 115.700 0.174 0.000 2.707 110 S HA 0.176 4.657 4.470 0.017 0.000 0.276 110 S C 1.196 175.823 174.600 0.046 0.000 1.179 110 S CA -0.406 57.862 58.200 0.113 0.000 0.992 110 S CB 1.072 64.337 63.200 0.107 0.000 1.030 110 S HN 0.263 nan 8.310 nan 0.000 0.554 111 E N 0.327 120.548 120.200 0.035 0.000 2.358 111 E HA -0.043 4.318 4.350 0.017 0.000 0.195 111 E C 0.777 177.381 176.600 0.007 0.000 1.010 111 E CA 0.651 57.043 56.400 -0.012 0.000 0.856 111 E CB 0.045 29.750 29.700 0.008 0.000 0.795 111 E HN 0.639 nan 8.360 nan 0.000 0.504 112 E N 0.068 120.319 120.200 0.085 0.000 2.476 112 E HA 0.075 4.435 4.350 0.017 0.000 0.191 112 E C 0.537 177.310 176.600 0.288 0.000 1.064 112 E CA -0.018 56.495 56.400 0.189 0.000 0.866 112 E CB 0.853 30.633 29.700 0.134 0.000 0.952 112 E HN 0.160 nan 8.360 nan 0.000 0.492 113 G N 0.379 109.283 108.800 0.172 0.000 3.211 113 G HA2 0.352 4.323 3.960 0.017 0.000 0.167 113 G HA3 0.352 4.323 3.960 0.017 0.000 0.167 113 G C 0.426 175.305 174.900 -0.035 0.000 1.212 113 G CA -0.613 44.598 45.100 0.186 0.000 0.928 113 G HN 0.211 nan 8.290 nan 0.000 0.607 114 I N -1.949 118.514 120.570 -0.177 0.000 3.928 114 I HA 0.459 4.640 4.170 0.017 0.000 0.335 114 I C 1.214 177.152 176.117 -0.298 0.000 1.325 114 I CA 0.313 61.378 61.300 -0.391 0.000 1.107 114 I CB 0.189 37.855 38.000 -0.556 0.000 1.014 114 I HN 0.773 nan 8.210 nan 0.000 0.400 115 G N 1.571 110.263 108.800 -0.181 0.000 2.366 115 G HA2 -0.323 3.647 3.960 0.017 0.000 0.299 115 G HA3 -0.323 3.647 3.960 0.017 0.000 0.299 115 G C 0.024 174.983 174.900 0.099 0.000 1.020 115 G CA -0.019 45.053 45.100 -0.046 0.000 1.026 115 G HN 0.667 nan 8.290 nan 0.000 0.512 116 Y N -0.010 120.220 120.300 -0.116 0.000 2.805 116 Y HA -0.031 4.529 4.550 0.017 0.000 0.337 116 Y C 1.703 177.678 175.900 0.125 0.000 1.252 116 Y CA 0.507 58.571 58.100 -0.059 0.000 1.515 116 Y CB 0.530 38.790 38.460 -0.334 0.000 1.305 116 Y HN 0.532 nan 8.280 nan 0.000 0.600 117 N N 2.429 121.263 118.700 0.222 0.000 2.194 117 N HA 0.195 4.945 4.740 0.017 0.000 0.231 117 N C -1.011 174.560 175.510 0.101 0.000 1.247 117 N CA 0.123 53.268 53.050 0.159 0.000 0.884 117 N CB 0.395 38.927 38.487 0.074 0.000 1.146 117 N HN 0.466 nan 8.380 nan 0.000 0.516 118 I N 0.747 121.392 120.570 0.124 0.000 2.619 118 I HA 0.455 4.635 4.170 0.017 0.000 0.292 118 I C -1.054 175.182 176.117 0.198 0.000 1.100 118 I CA -0.680 60.697 61.300 0.128 0.000 1.043 118 I CB 2.478 40.546 38.000 0.113 0.000 1.239 118 I HN -0.152 nan 8.210 nan 0.000 0.420 119 I N 5.025 125.725 120.570 0.217 0.000 2.439 119 I HA 0.437 4.617 4.170 0.017 0.000 0.285 119 I C -0.137 176.131 176.117 0.252 0.000 1.021 119 I CA -0.513 60.926 61.300 0.232 0.000 1.091 119 I CB 1.720 39.840 38.000 0.199 0.000 1.242 119 I HN 0.496 nan 8.210 nan 0.000 0.439 120 R N 5.670 126.332 120.500 0.269 0.000 2.340 120 R HA 0.636 4.987 4.340 0.017 0.000 0.300 120 R C -1.444 175.048 176.300 0.320 0.000 1.069 120 R CA -0.264 56.024 56.100 0.313 0.000 0.984 120 R CB 0.970 31.459 30.300 0.316 0.000 1.003 120 R HN 0.476 nan 8.270 nan 0.000 0.459 121 V N 7.300 127.426 119.914 0.352 0.000 2.443 121 V HA 0.355 4.485 4.120 0.017 0.000 0.293 121 V C -2.289 173.960 176.094 0.258 0.000 1.021 121 V CA -2.187 60.312 62.300 0.333 0.000 0.848 121 V CB 1.718 33.816 31.823 0.459 0.000 0.998 121 V HN 0.856 nan 8.190 nan 0.000 0.424 122 P HA 0.303 nan 4.420 nan 0.000 0.276 122 P C -0.296 177.069 177.300 0.107 0.000 1.230 122 P CA -0.154 63.056 63.100 0.183 0.000 0.776 122 P CB 0.448 32.115 31.700 -0.055 0.000 0.888 123 M N 3.384 122.967 119.600 -0.028 0.000 2.725 123 M HA 0.440 4.931 4.480 0.017 0.000 0.322 123 M C 0.509 176.731 176.300 -0.130 0.000 1.393 123 M CA 0.393 55.615 55.300 -0.130 0.000 1.452 123 M CB -0.892 31.386 32.600 -0.535 0.000 1.242 123 M HN 0.599 nan 8.290 nan 0.000 0.487 124 A N 0.877 123.621 122.820 -0.127 0.000 6.093 124 A HA -0.115 4.216 4.320 0.017 0.000 0.212 124 A C 0.122 177.437 177.584 -0.449 0.000 2.462 124 A CA -0.145 51.637 52.037 -0.424 0.000 0.691 124 A CB -1.525 17.020 19.000 -0.757 0.000 0.781 124 A HN 0.817 nan 8.150 nan 0.000 0.333 125 S N 0.040 115.161 115.700 -0.965 0.000 2.528 125 S HA 0.532 5.013 4.470 0.017 0.000 0.277 125 S C 0.640 174.944 174.600 -0.494 0.000 1.297 125 S CA 0.082 57.768 58.200 -0.857 0.000 1.052 125 S CB -0.037 62.416 63.200 -1.246 0.000 0.917 125 S HN 2.362 nan 8.310 nan 0.000 0.492 126 C N 1.846 120.862 119.300 -0.474 0.000 2.824 126 C HA 0.637 5.108 4.460 0.017 0.000 0.405 126 C C 1.711 176.668 174.990 -0.056 0.000 2.178 126 C CA -0.025 58.658 59.018 -0.558 0.000 1.755 126 C CB 0.401 27.338 27.740 -1.338 0.000 2.291 126 C HN 0.876 nan 8.230 nan 0.000 0.462 127 D N 0.207 120.588 120.400 -0.031 0.000 2.264 127 D HA -0.112 4.538 4.640 0.017 0.000 0.208 127 D C 0.589 176.740 176.300 -0.249 0.000 0.966 127 D CA 0.964 54.847 54.000 -0.195 0.000 0.864 127 D CB -0.498 39.608 40.800 -1.157 0.000 0.933 127 D HN 0.585 nan 8.370 nan 0.000 0.499 128 F N 1.323 121.222 119.950 -0.086 0.000 2.871 128 F HA 0.311 4.848 4.527 0.018 0.000 0.317 128 F C 0.344 176.106 175.800 -0.065 0.000 1.193 128 F CA -0.200 57.745 58.000 -0.093 0.000 1.311 128 F CB 0.141 38.998 39.000 -0.239 0.000 1.380 128 F HN -0.238 nan 8.300 nan 0.000 0.557 129 S N 0.243 116.011 115.700 0.113 0.000 2.667 129 S HA 0.505 4.985 4.470 0.017 0.000 0.292 129 S C 0.682 175.356 174.600 0.123 0.000 1.126 129 S CA -0.723 57.531 58.200 0.090 0.000 0.881 129 S CB 1.843 65.038 63.200 -0.010 0.000 1.132 129 S HN 0.372 nan 8.310 nan 0.000 0.492 130 I N -1.091 119.536 120.570 0.095 0.000 3.976 130 I HA 0.456 4.637 4.170 0.017 0.000 0.337 130 I C 0.156 176.280 176.117 0.011 0.000 1.359 130 I CA -0.387 60.969 61.300 0.092 0.000 1.098 130 I CB -0.149 37.902 38.000 0.085 0.000 1.027 130 I HN 0.538 nan 8.210 nan 0.000 0.394 131 R N 0.195 120.649 120.500 -0.078 0.000 2.634 131 R HA 0.406 4.756 4.340 0.017 0.000 0.263 131 R C -0.624 175.499 176.300 -0.295 0.000 1.060 131 R CA -0.439 55.553 56.100 -0.180 0.000 0.898 131 R CB 0.470 30.756 30.300 -0.023 0.000 1.253 131 R HN 0.103 nan 8.270 nan 0.000 0.461 132 T N 0.531 114.778 114.554 -0.513 0.000 2.869 132 T HA 0.568 4.929 4.350 0.017 0.000 0.295 132 T C -0.513 174.080 174.700 -0.178 0.000 0.987 132 T CA -0.167 61.620 62.100 -0.521 0.000 1.109 132 T CB 0.388 68.899 68.868 -0.596 0.000 0.932 132 T HN 0.674 nan 8.240 nan 0.000 0.518 133 Y N -0.478 119.698 120.300 -0.207 0.000 2.565 133 Y HA 0.604 5.165 4.550 0.017 0.000 0.330 133 Y C -0.360 175.447 175.900 -0.156 0.000 1.150 133 Y CA -1.170 56.846 58.100 -0.140 0.000 1.055 133 Y CB 0.456 38.853 38.460 -0.105 0.000 1.337 133 Y HN 0.903 nan 8.280 nan 0.000 0.457 134 T N -2.096 112.472 114.554 0.023 0.000 2.870 134 T HA 0.397 4.757 4.350 0.017 0.000 0.277 134 T C 0.030 174.780 174.700 0.083 0.000 1.000 134 T CA -0.618 61.452 62.100 -0.049 0.000 0.982 134 T CB 1.014 69.885 68.868 0.004 0.000 1.249 134 T HN 0.769 nan 8.240 nan 0.000 0.589 135 Y N -0.194 120.211 120.300 0.175 0.000 2.544 135 Y HA 0.434 4.994 4.550 0.017 0.000 0.286 135 Y C 1.625 177.414 175.900 -0.186 0.000 1.141 135 Y CA -0.172 57.802 58.100 -0.210 0.000 1.299 135 Y CB 0.346 38.278 38.460 -0.879 0.000 1.030 135 Y HN 0.733 nan 8.280 nan 0.000 0.543 136 A N -0.177 122.814 122.820 0.284 0.000 3.216 136 A HA 0.261 4.592 4.320 0.017 0.000 0.321 136 A C -0.240 177.618 177.584 0.456 0.000 1.042 136 A CA -0.482 51.794 52.037 0.398 0.000 0.838 136 A CB -0.123 19.261 19.000 0.641 0.000 1.136 136 A HN 0.132 nan 8.150 nan 0.000 0.483 137 D N 0.489 121.072 120.400 0.306 0.000 2.347 137 D HA -0.002 4.649 4.640 0.017 0.000 0.213 137 D C 0.340 176.795 176.300 0.258 0.000 0.985 137 D CA 0.941 55.115 54.000 0.290 0.000 0.879 137 D CB 0.332 41.231 40.800 0.164 0.000 0.919 137 D HN 0.428 nan 8.370 nan 0.000 0.526 138 T N 3.601 118.255 114.554 0.166 0.000 2.829 138 T HA 0.137 4.497 4.350 0.017 0.000 0.293 138 T C -2.407 172.092 174.700 -0.334 0.000 0.970 138 T CA -0.958 61.129 62.100 -0.023 0.000 1.168 138 T CB 1.159 70.015 68.868 -0.020 0.000 0.911 138 T HN -0.043 nan 8.240 nan 0.000 0.535 139 P HA 0.232 nan 4.420 nan 0.000 0.271 139 P C -0.029 176.602 177.300 -1.115 0.000 1.220 139 P CA 0.045 62.624 63.100 -0.869 0.000 0.768 139 P CB 0.334 31.848 31.700 -0.309 0.000 0.848 140 D N -0.045 119.160 120.400 -1.992 0.000 3.017 140 D HA -0.167 4.484 4.640 0.017 0.000 0.220 140 D C -0.166 175.408 176.300 -1.211 0.000 1.141 140 D CA 0.912 54.088 54.000 -1.374 0.000 0.848 140 D CB -1.997 38.554 40.800 -0.415 0.000 1.102 140 D HN 0.442 nan 8.370 nan 0.000 0.427 141 D N -0.466 119.037 120.400 -1.495 0.000 2.608 141 D HA 0.132 4.783 4.640 0.017 0.000 0.224 141 D C 0.927 177.077 176.300 -0.249 0.000 1.123 141 D CA -0.269 53.376 54.000 -0.591 0.000 1.030 141 D CB -0.825 39.809 40.800 -0.277 0.000 1.093 141 D HN 0.160 nan 8.370 nan 0.000 0.497 142 F N 0.251 120.174 119.950 -0.045 0.000 2.583 142 F HA -0.070 4.467 4.527 0.018 0.000 0.297 142 F C 2.294 178.170 175.800 0.127 0.000 1.131 142 F CA 0.712 58.817 58.000 0.176 0.000 1.467 142 F CB 0.271 39.319 39.000 0.080 0.000 1.097 142 F HN 0.329 nan 8.300 nan 0.000 0.586 143 Q N -0.361 119.504 119.800 0.107 0.000 2.281 143 Q HA 0.193 4.544 4.340 0.017 0.000 0.215 143 Q C 0.713 176.757 176.000 0.073 0.000 0.867 143 Q CA 0.078 55.903 55.803 0.036 0.000 0.940 143 Q CB 0.638 29.277 28.738 -0.165 0.000 1.111 143 Q HN 0.399 nan 8.270 nan 0.000 0.513 144 L N 1.119 122.414 121.223 0.121 0.000 3.677 144 L HA -0.310 4.041 4.340 0.017 0.000 0.464 144 L C 0.749 177.775 176.870 0.259 0.000 1.278 144 L CA 0.141 55.134 54.840 0.256 0.000 0.806 144 L CB -2.207 40.053 42.059 0.334 0.000 1.610 144 L HN 0.403 nan 8.230 nan 0.000 0.867 145 H N -0.058 119.116 119.070 0.172 0.000 2.293 145 H HA -0.106 4.460 4.556 0.017 0.000 0.300 145 H C 1.458 176.881 175.328 0.158 0.000 1.082 145 H CA 1.894 58.021 56.048 0.132 0.000 1.308 145 H CB 0.047 29.861 29.762 0.087 0.000 1.375 145 H HN 0.586 nan 8.280 nan 0.000 0.495 146 N N 0.448 119.317 118.700 0.282 0.000 2.375 146 N HA 0.050 4.801 4.740 0.017 0.000 0.220 146 N C -0.764 174.895 175.510 0.249 0.000 1.170 146 N CA -0.303 52.878 53.050 0.219 0.000 0.833 146 N CB 0.108 38.686 38.487 0.151 0.000 1.069 146 N HN 0.171 nan 8.380 nan 0.000 0.479 147 F N 2.117 122.164 119.950 0.161 0.000 2.495 147 F HA 0.262 4.799 4.527 0.017 0.000 0.365 147 F C 0.522 176.378 175.800 0.092 0.000 1.090 147 F CA -0.081 58.006 58.000 0.144 0.000 1.235 147 F CB 0.399 39.454 39.000 0.092 0.000 1.119 147 F HN 0.012 nan 8.300 nan 0.000 0.562 148 S N 5.002 120.527 115.700 -0.292 0.000 2.615 148 S HA 0.544 5.025 4.470 0.017 0.000 0.268 148 S C -1.489 172.949 174.600 -0.270 0.000 1.146 148 S CA -1.304 56.812 58.200 -0.140 0.000 0.818 148 S CB 0.930 64.138 63.200 0.014 0.000 1.111 148 S HN 0.680 nan 8.310 nan 0.000 0.465 149 L N 2.042 123.160 121.223 -0.174 0.000 2.275 149 L HA 0.581 4.931 4.340 0.017 0.000 0.288 149 L C -1.898 174.944 176.870 -0.047 0.000 1.046 149 L CA -1.726 53.031 54.840 -0.137 0.000 0.805 149 L CB 0.748 42.686 42.059 -0.201 0.000 1.193 149 L HN 0.571 nan 8.230 nan 0.000 0.426 150 P HA 0.179 nan 4.420 nan 0.000 0.312 150 P C 0.190 177.425 177.300 -0.109 0.000 1.308 150 P CA -0.433 62.604 63.100 -0.105 0.000 0.743 150 P CB 0.989 32.533 31.700 -0.261 0.000 1.364 151 E N -0.609 119.513 120.200 -0.131 0.000 2.204 151 E HA -0.168 4.193 4.350 0.017 0.000 0.194 151 E C 1.693 178.246 176.600 -0.079 0.000 0.989 151 E CA 0.932 57.278 56.400 -0.090 0.000 0.824 151 E CB -0.098 29.556 29.700 -0.076 0.000 0.756 151 E HN 0.424 nan 8.360 nan 0.000 0.477 152 E N 0.742 120.874 120.200 -0.114 0.000 2.118 152 E HA -0.205 4.156 4.350 0.017 0.000 0.195 152 E C 1.257 177.880 176.600 0.040 0.000 0.992 152 E CA 1.655 58.033 56.400 -0.036 0.000 0.804 152 E CB 0.002 29.675 29.700 -0.046 0.000 0.741 152 E HN 0.288 nan 8.360 nan 0.000 0.458 153 D N -1.343 119.083 120.400 0.043 0.000 2.144 153 D HA -0.070 4.581 4.640 0.017 0.000 0.207 153 D C 1.969 178.199 176.300 -0.116 0.000 0.970 153 D CA 1.829 55.852 54.000 0.037 0.000 0.853 153 D CB -0.251 40.600 40.800 0.084 0.000 1.007 153 D HN 0.238 nan 8.370 nan 0.000 0.469 154 T N -1.495 112.976 114.554 -0.138 0.000 2.942 154 T HA 0.037 4.397 4.350 0.017 0.000 0.265 154 T C 1.639 176.297 174.700 -0.070 0.000 1.062 154 T CA 0.639 62.645 62.100 -0.157 0.000 1.139 154 T CB 0.122 68.936 68.868 -0.091 0.000 0.883 154 T HN -0.140 nan 8.240 nan 0.000 0.468 155 K N 0.056 120.429 120.400 -0.044 0.000 2.355 155 K HA 0.454 4.785 4.320 0.017 0.000 0.198 155 K C 1.471 178.064 176.600 -0.012 0.000 1.039 155 K CA 0.101 56.376 56.287 -0.019 0.000 1.075 155 K CB 0.399 32.891 32.500 -0.015 0.000 0.870 155 K HN 0.401 nan 8.250 nan 0.000 0.540 156 L N -0.697 120.518 121.223 -0.013 0.000 2.919 156 L HA 0.161 4.511 4.340 0.017 0.000 0.169 156 L C 1.965 178.839 176.870 0.007 0.000 1.228 156 L CA 0.022 54.864 54.840 0.004 0.000 0.862 156 L CB -0.300 41.769 42.059 0.016 0.000 1.313 156 L HN -0.186 nan 8.230 nan 0.000 0.526 157 K N 0.723 121.140 120.400 0.028 0.000 2.026 157 K HA -0.100 4.231 4.320 0.017 0.000 0.208 157 K C 1.980 178.581 176.600 0.001 0.000 1.048 157 K CA 1.619 57.941 56.287 0.059 0.000 0.929 157 K CB -0.142 32.452 32.500 0.158 0.000 0.713 157 K HN 0.159 nan 8.250 nan 0.000 0.439 158 I N 0.482 121.003 120.570 -0.080 0.000 2.133 158 I HA -0.173 4.008 4.170 0.017 0.000 0.238 158 I C -1.109 174.913 176.117 -0.158 0.000 1.074 158 I CA 0.850 62.023 61.300 -0.212 0.000 1.342 158 I CB -0.900 36.867 38.000 -0.390 0.000 1.053 158 I HN 0.041 nan 8.210 nan 0.000 0.404 159 P HA -0.206 nan 4.420 nan 0.000 0.216 159 P C 1.949 179.256 177.300 0.012 0.000 1.154 159 P CA 1.675 64.805 63.100 0.050 0.000 0.865 159 P CB -0.019 31.701 31.700 0.032 0.000 0.789 160 L N -1.827 119.382 121.223 -0.023 0.000 2.093 160 L HA -0.128 4.222 4.340 0.017 0.000 0.208 160 L C 2.391 179.204 176.870 -0.094 0.000 1.085 160 L CA 1.108 55.929 54.840 -0.032 0.000 0.755 160 L CB -0.611 41.445 42.059 -0.006 0.000 0.904 160 L HN -0.069 nan 8.230 nan 0.000 0.435 161 I N -1.306 119.186 120.570 -0.131 0.000 2.179 161 I HA -0.308 3.873 4.170 0.017 0.000 0.242 161 I C 2.606 178.597 176.117 -0.211 0.000 1.088 161 I CA 0.983 62.159 61.300 -0.207 0.000 1.357 161 I CB -0.605 37.274 38.000 -0.201 0.000 1.051 161 I HN 0.290 nan 8.210 nan 0.000 0.409 162 H N 1.310 120.326 119.070 -0.089 0.000 2.319 162 H HA -0.155 4.411 4.556 0.017 0.000 0.297 162 H C 2.507 177.778 175.328 -0.096 0.000 1.097 162 H CA 1.638 57.638 56.048 -0.081 0.000 1.285 162 H CB -0.402 29.330 29.762 -0.050 0.000 1.368 162 H HN 0.305 nan 8.280 nan 0.000 0.495 163 R N 0.295 120.815 120.500 0.033 0.000 2.105 163 R HA -0.064 4.286 4.340 0.017 0.000 0.239 163 R C 2.575 178.818 176.300 -0.095 0.000 1.135 163 R CA 1.101 57.192 56.100 -0.015 0.000 0.967 163 R CB -0.216 30.081 30.300 -0.004 0.000 0.861 163 R HN 0.257 nan 8.270 nan 0.000 0.442 164 A N 1.137 123.813 122.820 -0.240 0.000 1.930 164 A HA -0.089 4.241 4.320 0.017 0.000 0.217 164 A C 2.140 179.467 177.584 -0.428 0.000 1.175 164 A CA 1.020 52.709 52.037 -0.579 0.000 0.627 164 A CB -0.432 17.827 19.000 -1.234 0.000 0.815 164 A HN 0.144 nan 8.150 nan 0.000 0.443 165 L N -1.067 120.003 121.223 -0.255 0.000 1.994 165 L HA -0.252 4.099 4.340 0.017 0.000 0.208 165 L C 2.885 179.727 176.870 -0.047 0.000 1.071 165 L CA 1.987 56.755 54.840 -0.119 0.000 0.745 165 L CB -0.939 41.083 42.059 -0.062 0.000 0.892 165 L HN 0.579 nan 8.230 nan 0.000 0.431 166 Q N 0.589 120.372 119.800 -0.027 0.000 2.082 166 Q HA -0.256 4.094 4.340 0.017 0.000 0.211 166 Q C 2.296 178.303 176.000 0.012 0.000 1.002 166 Q CA 2.093 57.895 55.803 -0.002 0.000 0.868 166 Q CB -0.179 28.561 28.738 0.002 0.000 0.931 166 Q HN 0.478 nan 8.270 nan 0.000 0.414 167 L N 0.307 121.541 121.223 0.018 0.000 2.109 167 L HA 0.036 4.387 4.340 0.017 0.000 0.207 167 L C 1.177 178.099 176.870 0.087 0.000 1.086 167 L CA 0.148 55.025 54.840 0.060 0.000 0.760 167 L CB -0.595 41.522 42.059 0.096 0.000 0.910 167 L HN 0.161 nan 8.230 nan 0.000 0.437 168 A N -0.048 122.831 122.820 0.098 0.000 2.498 168 A HA 0.052 4.382 4.320 0.017 0.000 0.239 168 A C 0.877 178.505 177.584 0.075 0.000 1.068 168 A CA 0.113 52.225 52.037 0.126 0.000 0.766 168 A CB 0.383 19.474 19.000 0.150 0.000 1.003 168 A HN 0.404 nan 8.150 nan 0.000 0.497 169 Q N 0.308 120.150 119.800 0.070 0.000 2.353 169 Q HA 0.067 4.418 4.340 0.017 0.000 0.240 169 Q C 0.115 176.139 176.000 0.039 0.000 0.868 169 Q CA 0.132 55.963 55.803 0.046 0.000 0.944 169 Q CB 0.402 29.164 28.738 0.040 0.000 1.104 169 Q HN 0.795 nan 8.270 nan 0.000 0.531 170 R N 1.727 122.255 120.500 0.047 0.000 2.490 170 R HA 0.258 4.608 4.340 0.017 0.000 0.278 170 R C -2.457 173.865 176.300 0.037 0.000 1.069 170 R CA -1.743 54.378 56.100 0.035 0.000 1.080 170 R CB -0.216 30.106 30.300 0.036 0.000 1.030 170 R HN -0.104 nan 8.270 nan 0.000 0.491 171 P HA 0.042 nan 4.420 nan 0.000 0.271 171 P C -0.762 176.544 177.300 0.010 0.000 1.216 171 P CA -0.214 62.892 63.100 0.010 0.000 0.771 171 P CB 0.694 32.390 31.700 -0.006 0.000 0.864 172 V N 3.045 122.969 119.914 0.018 0.000 2.539 172 V HA 0.311 4.441 4.120 0.017 0.000 0.292 172 V C 0.427 176.521 176.094 0.000 0.000 1.045 172 V CA -0.141 62.177 62.300 0.030 0.000 0.945 172 V CB 1.490 33.342 31.823 0.049 0.000 0.993 172 V HN 0.501 nan 8.190 nan 0.000 0.464 173 S N 4.959 120.658 115.700 -0.002 0.000 2.475 173 S HA 0.715 5.196 4.470 0.017 0.000 0.298 173 S C -0.509 174.178 174.600 0.146 0.000 1.119 173 S CA -0.542 57.681 58.200 0.038 0.000 1.085 173 S CB 1.153 64.271 63.200 -0.137 0.000 1.028 173 S HN 0.485 nan 8.310 nan 0.000 0.489 174 L N 2.926 124.252 121.223 0.172 0.000 2.322 174 L HA 0.665 5.016 4.340 0.017 0.000 0.279 174 L C -0.874 176.332 176.870 0.561 0.000 1.036 174 L CA -0.918 54.026 54.840 0.173 0.000 0.807 174 L CB 1.181 42.970 42.059 -0.451 0.000 1.226 174 L HN 0.413 nan 8.230 nan 0.000 0.433 175 L N 2.753 124.316 121.223 0.566 0.000 2.409 175 L HA 0.836 5.186 4.340 0.017 0.000 0.272 175 L C -0.642 176.411 176.870 0.305 0.000 0.980 175 L CA -0.097 54.974 54.840 0.386 0.000 0.826 175 L CB 1.643 43.870 42.059 0.281 0.000 1.268 175 L HN 0.681 nan 8.230 nan 0.000 0.407 176 A N 3.073 125.888 122.820 -0.009 0.000 2.355 176 A HA 0.945 5.275 4.320 0.017 0.000 0.324 176 A C -0.843 176.630 177.584 -0.186 0.000 1.117 176 A CA -0.464 51.441 52.037 -0.220 0.000 0.785 176 A CB 1.430 19.937 19.000 -0.822 0.000 1.254 176 A HN 0.668 nan 8.150 nan 0.000 0.453 177 S N 2.426 118.068 115.700 -0.096 0.000 2.603 177 S HA 0.665 5.146 4.470 0.017 0.000 0.274 177 S C -3.137 171.535 174.600 0.121 0.000 1.168 177 S CA -0.745 57.455 58.200 -0.000 0.000 0.963 177 S CB 2.367 65.621 63.200 0.090 0.000 1.078 177 S HN 0.636 nan 8.310 nan 0.000 0.477 178 P HA 0.308 nan 4.420 nan 0.000 0.292 178 P C 0.039 177.516 177.300 0.296 0.000 1.283 178 P CA -0.654 62.532 63.100 0.144 0.000 0.835 178 P CB 1.157 32.864 31.700 0.012 0.000 1.017 179 W N 1.109 122.406 121.300 -0.006 0.000 2.601 179 W HA 0.038 4.708 4.660 0.017 0.000 0.292 179 W C 0.771 177.258 176.519 -0.052 0.000 1.153 179 W CA 0.595 57.956 57.345 0.026 0.000 1.448 179 W CB 0.345 29.869 29.460 0.107 0.000 1.113 179 W HN 0.244 nan 8.180 nan 0.000 0.548 180 T N 0.156 114.777 114.554 0.113 0.000 2.907 180 T HA 0.325 4.685 4.350 0.017 0.000 0.292 180 T C -0.021 174.456 174.700 -0.372 0.000 1.043 180 T CA -0.449 61.561 62.100 -0.151 0.000 1.003 180 T CB 1.527 70.316 68.868 -0.133 0.000 1.084 180 T HN -0.048 nan 8.240 nan 0.000 0.483 181 S N 3.978 119.198 115.700 -0.800 0.000 2.645 181 S HA 0.610 5.091 4.470 0.017 0.000 0.266 181 S C -2.631 171.542 174.600 -0.712 0.000 1.258 181 S CA -1.093 56.368 58.200 -1.233 0.000 0.990 181 S CB 0.168 62.284 63.200 -1.807 0.000 0.967 181 S HN 0.538 nan 8.310 nan 0.000 0.556 182 P HA 0.059 nan 4.420 nan 0.000 0.267 182 P C 1.124 178.024 177.300 -0.667 0.000 1.201 182 P CA 0.144 62.901 63.100 -0.571 0.000 0.775 182 P CB 0.225 31.445 31.700 -0.800 0.000 0.854 183 T N -2.046 112.290 114.554 -0.365 0.000 2.985 183 T HA -0.102 4.258 4.350 0.017 0.000 0.266 183 T C 1.441 176.051 174.700 -0.151 0.000 1.076 183 T CA 0.451 62.418 62.100 -0.222 0.000 1.135 183 T CB -0.787 68.044 68.868 -0.062 0.000 0.890 183 T HN 0.523 nan 8.240 nan 0.000 0.480 184 W N 1.701 122.949 121.300 -0.087 0.000 2.421 184 W HA 0.113 4.784 4.660 0.018 0.000 0.270 184 W C 1.253 177.763 176.519 -0.015 0.000 1.233 184 W CA -0.063 57.252 57.345 -0.051 0.000 1.226 184 W CB -1.202 28.220 29.460 -0.063 0.000 1.121 184 W HN 0.276 nan 8.180 nan 0.000 0.579 185 L N 0.868 121.849 121.223 -0.404 0.000 2.313 185 L HA 0.045 4.396 4.340 0.017 0.000 0.214 185 L C 1.121 177.766 176.870 -0.375 0.000 1.119 185 L CA 1.036 55.708 54.840 -0.280 0.000 0.809 185 L CB -0.487 41.271 42.059 -0.502 0.000 0.933 185 L HN -0.238 nan 8.230 nan 0.000 0.449 186 K N -0.114 120.059 120.400 -0.378 0.000 2.174 186 K HA 0.140 4.470 4.320 0.017 0.000 0.275 186 K C 1.333 177.770 176.600 -0.272 0.000 1.015 186 K CA 0.253 56.321 56.287 -0.366 0.000 0.933 186 K CB 1.323 33.618 32.500 -0.341 0.000 1.025 186 K HN -0.015 nan 8.250 nan 0.000 0.463 187 T N -1.445 112.947 114.554 -0.271 0.000 2.803 187 T HA -0.193 4.167 4.350 0.017 0.000 0.269 187 T C 1.263 175.879 174.700 -0.139 0.000 1.052 187 T CA 1.634 63.613 62.100 -0.203 0.000 1.136 187 T CB -0.235 68.522 68.868 -0.185 0.000 0.864 187 T HN 0.716 nan 8.240 nan 0.000 0.467 188 N N 1.205 119.823 118.700 -0.138 0.000 2.236 188 N HA 0.164 4.915 4.740 0.017 0.000 0.196 188 N C 1.533 176.999 175.510 -0.073 0.000 1.114 188 N CA 0.684 53.677 53.050 -0.095 0.000 0.859 188 N CB -0.310 38.122 38.487 -0.092 0.000 0.982 188 N HN 0.648 nan 8.380 nan 0.000 0.493 189 G N -0.128 108.621 108.800 -0.085 0.000 2.203 189 G HA2 -0.131 3.839 3.960 0.017 0.000 0.263 189 G HA3 -0.131 3.839 3.960 0.017 0.000 0.263 189 G C 0.097 174.973 174.900 -0.040 0.000 1.012 189 G CA 0.565 45.637 45.100 -0.047 0.000 0.749 189 G HN 0.890 nan 8.290 nan 0.000 0.512 190 A N -1.491 121.291 122.820 -0.064 0.000 2.479 190 A HA 0.883 5.214 4.320 0.017 0.000 0.296 190 A C 1.297 178.844 177.584 -0.063 0.000 1.121 190 A CA 0.289 52.301 52.037 -0.041 0.000 0.743 190 A CB 1.341 20.330 19.000 -0.017 0.000 1.323 190 A HN 1.431 nan 8.150 nan 0.000 0.415 191 V N -1.185 118.712 119.914 -0.028 0.000 2.871 191 V HA 0.090 4.220 4.120 0.017 0.000 0.256 191 V C 0.489 176.600 176.094 0.028 0.000 1.082 191 V CA 1.491 63.775 62.300 -0.028 0.000 1.105 191 V CB -1.708 30.107 31.823 -0.014 0.000 0.713 191 V HN 0.885 nan 8.190 nan 0.000 0.473 192 N N -0.107 118.627 118.700 0.056 0.000 2.966 192 N HA 0.724 5.475 4.740 0.017 0.000 0.314 192 N C 0.144 175.668 175.510 0.023 0.000 1.397 192 N CA 0.049 53.147 53.050 0.080 0.000 0.776 192 N CB 0.925 39.499 38.487 0.144 0.000 1.576 192 N HN 0.837 nan 8.380 nan 0.000 0.592 193 G N -0.640 108.184 108.800 0.041 0.000 2.746 193 G HA2 -0.161 3.809 3.960 0.017 0.000 0.685 193 G HA3 -0.161 3.809 3.960 0.017 0.000 0.685 193 G C -0.823 174.054 174.900 -0.039 0.000 1.350 193 G CA -0.365 44.741 45.100 0.009 0.000 0.837 193 G HN 0.925 nan 8.290 nan 0.000 0.564 194 K N 0.457 120.828 120.400 -0.049 0.000 2.437 194 K HA 0.480 4.810 4.320 0.017 0.000 0.277 194 K C 0.757 177.287 176.600 -0.117 0.000 1.073 194 K CA 0.993 57.226 56.287 -0.089 0.000 1.105 194 K CB -0.395 32.062 32.500 -0.072 0.000 0.881 194 K HN 1.840 nan 8.250 nan 0.000 0.475 195 G N 1.590 110.291 108.800 -0.166 0.000 2.547 195 G HA2 0.433 4.404 3.960 0.017 0.000 0.291 195 G HA3 0.433 4.404 3.960 0.017 0.000 0.291 195 G C -1.558 173.167 174.900 -0.291 0.000 1.471 195 G CA -0.351 44.626 45.100 -0.204 0.000 0.798 195 G HN 0.745 nan 8.290 nan 0.000 0.504 196 S N -0.644 114.854 115.700 -0.336 0.000 2.643 196 S HA 0.673 5.154 4.470 0.017 0.000 0.270 196 S C -0.568 173.738 174.600 -0.490 0.000 1.166 196 S CA -0.975 56.934 58.200 -0.487 0.000 0.815 196 S CB 0.957 63.903 63.200 -0.424 0.000 1.139 196 S HN 0.904 nan 8.310 nan 0.000 0.472 197 L N 1.931 122.761 121.223 -0.654 0.000 2.601 197 L HA 0.100 4.451 4.340 0.017 0.000 0.277 197 L C 0.859 177.528 176.870 -0.336 0.000 1.219 197 L CA 0.251 54.728 54.840 -0.604 0.000 0.915 197 L CB -0.113 41.398 42.059 -0.915 0.000 1.160 197 L HN 0.730 nan 8.230 nan 0.000 0.494 198 K N 2.406 122.537 120.400 -0.448 0.000 2.336 198 K HA 0.246 4.577 4.320 0.017 0.000 0.262 198 K C 0.972 177.481 176.600 -0.151 0.000 0.992 198 K CA 0.565 56.536 56.287 -0.527 0.000 0.927 198 K CB 0.346 32.024 32.500 -1.370 0.000 0.956 198 K HN 0.830 nan 8.250 nan 0.000 0.495 199 G N 1.084 109.844 108.800 -0.067 0.000 2.582 199 G HA2 -0.334 3.636 3.960 0.017 0.000 0.288 199 G HA3 -0.334 3.636 3.960 0.017 0.000 0.288 199 G C -0.823 174.128 174.900 0.085 0.000 1.247 199 G CA 0.557 45.727 45.100 0.116 0.000 0.972 199 G HN 0.722 nan 8.290 nan 0.000 0.557 200 Q N -0.806 118.990 119.800 -0.007 0.000 2.421 200 Q HA 0.698 5.049 4.340 0.017 0.000 0.280 200 Q C -3.105 172.544 176.000 -0.585 0.000 1.085 200 Q CA -2.200 53.438 55.803 -0.274 0.000 0.807 200 Q CB 2.417 31.062 28.738 -0.155 0.000 1.405 200 Q HN 0.436 nan 8.270 nan 0.000 0.419 201 P HA 0.002 nan 4.420 nan 0.000 0.269 201 P C 0.685 177.905 177.300 -0.134 0.000 1.211 201 P CA 1.660 64.468 63.100 -0.487 0.000 0.781 201 P CB 0.334 31.988 31.700 -0.076 0.000 0.877 202 G N 0.363 109.188 108.800 0.042 0.000 2.284 202 G HA2 -0.258 3.713 3.960 0.017 0.000 0.261 202 G HA3 -0.258 3.713 3.960 0.017 0.000 0.261 202 G C 0.355 175.301 174.900 0.075 0.000 0.997 202 G CA 0.677 45.810 45.100 0.054 0.000 0.621 202 G HN 0.763 nan 8.290 nan 0.000 0.534 203 D N 0.132 120.587 120.400 0.092 0.000 2.356 203 D HA 0.354 5.005 4.640 0.017 0.000 0.258 203 D C 1.867 178.264 176.300 0.161 0.000 1.279 203 D CA -0.134 53.939 54.000 0.123 0.000 1.016 203 D CB 0.021 40.915 40.800 0.157 0.000 1.107 203 D HN 0.370 nan 8.370 nan 0.000 0.544 204 I N -1.012 119.585 120.570 0.045 0.000 2.353 204 I HA -0.231 3.950 4.170 0.017 0.000 0.248 204 I C 1.744 177.936 176.117 0.124 0.000 1.119 204 I CA 0.828 62.098 61.300 -0.050 0.000 1.417 204 I CB -0.103 37.657 38.000 -0.401 0.000 1.078 204 I HN 0.321 nan 8.210 nan 0.000 0.421 205 Y N 0.110 120.598 120.300 0.313 0.000 2.181 205 Y HA -0.287 4.274 4.550 0.017 0.000 0.288 205 Y C 2.510 178.589 175.900 0.297 0.000 1.146 205 Y CA 1.976 60.288 58.100 0.354 0.000 1.164 205 Y CB -0.615 37.988 38.460 0.240 0.000 0.982 205 Y HN 0.272 nan 8.280 nan 0.000 0.515 206 H N -1.036 118.289 119.070 0.424 0.000 2.403 206 H HA -0.103 4.464 4.556 0.017 0.000 0.298 206 H C 2.122 177.732 175.328 0.470 0.000 1.059 206 H CA 1.278 57.600 56.048 0.456 0.000 1.363 206 H CB -0.082 29.938 29.762 0.431 0.000 1.410 206 H HN 0.192 nan 8.280 nan 0.000 0.528 207 Q N -0.001 120.061 119.800 0.438 0.000 2.096 207 Q HA -0.115 4.235 4.340 0.017 0.000 0.204 207 Q C 2.157 178.353 176.000 0.327 0.000 0.982 207 Q CA 1.830 57.813 55.803 0.300 0.000 0.850 207 Q CB -0.481 28.373 28.738 0.194 0.000 0.901 207 Q HN 0.502 nan 8.270 nan 0.000 0.422 208 T N 0.545 115.338 114.554 0.400 0.000 2.708 208 T HA -0.168 4.193 4.350 0.017 0.000 0.266 208 T C 1.274 176.282 174.700 0.514 0.000 1.037 208 T CA 1.030 63.400 62.100 0.450 0.000 1.146 208 T CB -0.485 68.707 68.868 0.539 0.000 0.865 208 T HN 0.511 nan 8.240 nan 0.000 0.435 209 W N 1.880 123.346 121.300 0.277 0.000 2.338 209 W HA -0.183 4.487 4.660 0.017 0.000 0.304 209 W C 2.573 179.398 176.519 0.509 0.000 1.212 209 W CA 0.941 58.453 57.345 0.278 0.000 1.264 209 W CB -0.273 29.255 29.460 0.113 0.000 1.142 209 W HN 0.312 nan 8.180 nan 0.000 0.512 210 A N 1.259 124.285 122.820 0.343 0.000 1.865 210 A HA -0.263 4.067 4.320 0.017 0.000 0.217 210 A C 1.949 179.613 177.584 0.133 0.000 1.191 210 A CA 2.119 54.193 52.037 0.063 0.000 0.623 210 A CB -1.148 17.852 19.000 -0.001 0.000 0.826 210 A HN 0.388 nan 8.150 nan 0.000 0.444 211 R N -2.291 118.326 120.500 0.194 0.000 2.159 211 R HA -0.190 4.160 4.340 0.017 0.000 0.237 211 R C 2.093 178.488 176.300 0.158 0.000 1.131 211 R CA 1.649 57.843 56.100 0.156 0.000 0.982 211 R CB -0.532 29.871 30.300 0.173 0.000 0.868 211 R HN 0.772 nan 8.270 nan 0.000 0.453 212 Y N 0.565 120.928 120.300 0.106 0.000 2.181 212 Y HA -0.261 4.299 4.550 0.017 0.000 0.288 212 Y C 1.782 177.692 175.900 0.017 0.000 1.146 212 Y CA 1.469 59.622 58.100 0.089 0.000 1.164 212 Y CB -0.192 38.360 38.460 0.153 0.000 0.982 212 Y HN -0.140 nan 8.280 nan 0.000 0.515 213 F N -0.464 119.485 119.950 -0.001 0.000 2.065 213 F HA -0.314 4.223 4.527 0.017 0.000 0.298 213 F C 2.426 178.224 175.800 -0.003 0.000 1.112 213 F CA 1.881 59.853 58.000 -0.047 0.000 1.212 213 F CB -1.359 37.523 39.000 -0.196 0.000 0.975 213 F HN -0.128 nan 8.300 nan 0.000 0.476 214 V N 0.141 120.147 119.914 0.155 0.000 2.392 214 V HA -0.286 3.845 4.120 0.017 0.000 0.249 214 V C 2.396 178.473 176.094 -0.027 0.000 1.059 214 V CA 1.724 64.085 62.300 0.103 0.000 1.051 214 V CB -0.610 31.274 31.823 0.102 0.000 0.658 214 V HN 0.282 nan 8.190 nan 0.000 0.455 215 K N -0.542 119.719 120.400 -0.231 0.000 2.057 215 K HA -0.146 4.185 4.320 0.017 0.000 0.206 215 K C 2.093 178.413 176.600 -0.468 0.000 1.050 215 K CA 1.500 57.425 56.287 -0.603 0.000 0.935 215 K CB -0.626 31.000 32.500 -1.457 0.000 0.715 215 K HN 0.500 nan 8.250 nan 0.000 0.439 216 F N 2.412 122.148 119.950 -0.357 0.000 2.065 216 F HA -0.220 4.318 4.527 0.017 0.000 0.298 216 F C 1.974 177.741 175.800 -0.054 0.000 1.112 216 F CA 1.499 59.465 58.000 -0.056 0.000 1.212 216 F CB -0.432 38.525 39.000 -0.072 0.000 0.975 216 F HN -0.132 nan 8.300 nan 0.000 0.476 217 L N -0.119 120.958 121.223 -0.244 0.000 2.141 217 L HA -0.173 4.177 4.340 0.017 0.000 0.209 217 L C 2.146 178.817 176.870 -0.332 0.000 1.094 217 L CA 1.059 55.638 54.840 -0.435 0.000 0.763 217 L CB -0.949 40.743 42.059 -0.612 0.000 0.908 217 L HN 0.090 nan 8.230 nan 0.000 0.437 218 D N 0.722 121.056 120.400 -0.110 0.000 2.106 218 D HA -0.210 4.440 4.640 0.017 0.000 0.191 218 D C 2.280 178.587 176.300 0.012 0.000 0.997 218 D CA 1.777 55.809 54.000 0.053 0.000 0.834 218 D CB -0.122 40.689 40.800 0.018 0.000 0.956 218 D HN 0.319 nan 8.370 nan 0.000 0.448 219 A N -0.166 122.636 122.820 -0.031 0.000 1.902 219 A HA -0.203 4.127 4.320 0.017 0.000 0.217 219 A C 2.087 179.677 177.584 0.010 0.000 1.181 219 A CA 1.152 53.199 52.037 0.016 0.000 0.623 219 A CB -1.050 17.970 19.000 0.033 0.000 0.818 219 A HN 0.259 nan 8.150 nan 0.000 0.443 220 Y N -0.217 119.949 120.300 -0.223 0.000 2.439 220 Y HA 0.045 4.606 4.550 0.017 0.000 0.292 220 Y C 2.707 178.596 175.900 -0.018 0.000 1.130 220 Y CA 0.474 58.487 58.100 -0.145 0.000 1.254 220 Y CB -0.252 38.094 38.460 -0.189 0.000 1.000 220 Y HN 0.351 nan 8.280 nan 0.000 0.554 221 A N -0.178 122.705 122.820 0.105 0.000 1.929 221 A HA -0.151 4.180 4.320 0.017 0.000 0.216 221 A C 1.983 179.616 177.584 0.082 0.000 1.176 221 A CA 1.450 53.552 52.037 0.108 0.000 0.628 221 A CB -0.435 18.658 19.000 0.154 0.000 0.816 221 A HN 0.444 nan 8.150 nan 0.000 0.444 222 E N -0.687 119.552 120.200 0.066 0.000 2.268 222 E HA -0.128 4.232 4.350 0.017 0.000 0.195 222 E C 0.641 177.189 176.600 -0.088 0.000 0.995 222 E CA 0.742 57.138 56.400 -0.007 0.000 0.836 222 E CB -0.130 29.556 29.700 -0.022 0.000 0.763 222 E HN 0.725 nan 8.360 nan 0.000 0.491 223 H N 0.038 119.080 119.070 -0.047 0.000 2.524 223 H HA 0.205 4.771 4.556 0.018 0.000 0.299 223 H C -0.173 175.214 175.328 0.097 0.000 1.074 223 H CA -0.000 56.047 56.048 -0.002 0.000 1.115 223 H CB 0.264 29.979 29.762 -0.078 0.000 1.522 223 H HN 0.008 nan 8.280 nan 0.000 0.543 224 K N 0.839 121.321 120.400 0.136 0.000 3.117 224 K HA -0.159 4.172 4.320 0.017 0.000 0.269 224 K C -0.855 175.833 176.600 0.146 0.000 1.098 224 K CA 0.227 56.585 56.287 0.119 0.000 0.785 224 K CB -1.243 31.297 32.500 0.068 0.000 1.242 224 K HN 0.307 nan 8.250 nan 0.000 0.491 225 L N 1.348 122.631 121.223 0.101 0.000 2.381 225 L HA 0.326 4.676 4.340 0.017 0.000 0.274 225 L C 0.030 176.894 176.870 -0.010 0.000 0.988 225 L CA -0.957 53.888 54.840 0.007 0.000 0.824 225 L CB 1.702 43.736 42.059 -0.041 0.000 1.263 225 L HN -0.005 nan 8.230 nan 0.000 0.410 226 Q N 2.762 122.529 119.800 -0.055 0.000 2.274 226 Q HA 0.523 4.873 4.340 0.017 0.000 0.260 226 Q C -1.122 174.819 176.000 -0.099 0.000 0.974 226 Q CA -0.460 55.344 55.803 0.001 0.000 0.876 226 Q CB 2.606 31.373 28.738 0.048 0.000 1.297 226 Q HN 0.316 nan 8.270 nan 0.000 0.446 227 F N 0.630 120.595 119.950 0.024 0.000 2.420 227 F HA 0.156 4.693 4.527 0.017 0.000 0.342 227 F C 1.004 176.851 175.800 0.078 0.000 1.113 227 F CA -0.841 57.192 58.000 0.055 0.000 1.059 227 F CB 0.869 39.876 39.000 0.012 0.000 1.128 227 F HN 0.734 nan 8.300 nan 0.000 0.475 228 W N 4.225 125.597 121.300 0.119 0.000 2.374 228 W HA 0.265 4.935 4.660 0.018 0.000 0.288 228 W C -0.130 176.400 176.519 0.019 0.000 1.218 228 W CA 1.110 58.477 57.345 0.036 0.000 1.245 228 W CB -0.010 29.447 29.460 -0.005 0.000 1.126 228 W HN 0.450 nan 8.180 nan 0.000 0.545 229 A N -0.057 122.519 122.820 -0.407 0.000 2.610 229 A HA 0.579 4.909 4.320 0.017 0.000 0.291 229 A C -1.144 176.223 177.584 -0.362 0.000 1.086 229 A CA -0.289 51.312 52.037 -0.725 0.000 0.677 229 A CB 0.773 18.785 19.000 -1.647 0.000 1.278 229 A HN 0.634 nan 8.150 nan 0.000 0.414 230 V N -1.439 118.276 119.914 -0.332 0.000 3.001 230 V HA 0.961 5.092 4.120 0.017 0.000 0.314 230 V C -0.039 175.937 176.094 -0.196 0.000 1.099 230 V CA 0.016 62.184 62.300 -0.220 0.000 0.989 230 V CB 1.489 33.248 31.823 -0.106 0.000 1.040 230 V HN 1.712 nan 8.190 nan 0.000 0.434 231 T N -0.086 114.397 114.554 -0.119 0.000 2.902 231 T HA 0.721 5.082 4.350 0.017 0.000 0.283 231 T C 1.105 175.794 174.700 -0.019 0.000 1.009 231 T CA -0.006 62.032 62.100 -0.104 0.000 1.051 231 T CB 1.592 70.392 68.868 -0.114 0.000 0.999 231 T HN 1.601 nan 8.240 nan 0.000 0.474 232 A N 1.090 123.860 122.820 -0.083 0.000 2.015 232 A HA 0.260 4.590 4.320 0.017 0.000 0.219 232 A C 0.890 178.491 177.584 0.028 0.000 1.163 232 A CA 1.463 53.456 52.037 -0.073 0.000 0.646 232 A CB -0.737 18.171 19.000 -0.154 0.000 0.806 232 A HN 1.041 nan 8.150 nan 0.000 0.448 233 E N -2.069 118.091 120.200 -0.066 0.000 2.419 233 E HA 0.276 4.636 4.350 0.017 0.000 0.285 233 E C -1.321 175.135 176.600 -0.241 0.000 1.079 233 E CA -0.435 55.920 56.400 -0.075 0.000 0.864 233 E CB 0.069 29.717 29.700 -0.086 0.000 1.216 233 E HN 0.189 nan 8.360 nan 0.000 0.428 234 N N 2.342 120.824 118.700 -0.363 0.000 2.514 234 N HA 0.175 4.926 4.740 0.017 0.000 0.277 234 N C -0.728 174.440 175.510 -0.571 0.000 1.126 234 N CA 0.177 52.846 53.050 -0.636 0.000 0.978 234 N CB 0.584 38.266 38.487 -1.341 0.000 1.106 234 N HN 0.550 nan 8.380 nan 0.000 0.461 235 E N 1.374 121.220 120.200 -0.590 0.000 2.103 235 E HA -0.197 4.164 4.350 0.017 0.000 0.186 235 E C -1.591 174.772 176.600 -0.395 0.000 1.392 235 E CA 0.185 56.276 56.400 -0.514 0.000 0.691 235 E CB -0.848 28.608 29.700 -0.407 0.000 1.068 235 E HN 0.688 nan 8.360 nan 0.000 0.328 236 P HA -0.285 nan 4.420 nan 0.000 0.217 236 P C 1.591 178.857 177.300 -0.056 0.000 1.148 236 P CA 2.108 65.172 63.100 -0.060 0.000 0.834 236 P CB -0.034 31.743 31.700 0.129 0.000 0.783 237 S N 0.054 115.669 115.700 -0.141 0.000 2.399 237 S HA -0.082 4.399 4.470 0.017 0.000 0.231 237 S C 2.255 176.730 174.600 -0.209 0.000 1.022 237 S CA 1.115 59.275 58.200 -0.065 0.000 0.983 237 S CB -1.439 61.697 63.200 -0.106 0.000 0.803 237 S HN 0.196 nan 8.310 nan 0.000 0.480 238 A N 1.881 124.462 122.820 -0.397 0.000 1.940 238 A HA 0.163 4.494 4.320 0.017 0.000 0.219 238 A C 2.359 179.510 177.584 -0.721 0.000 1.176 238 A CA 1.518 53.097 52.037 -0.764 0.000 0.631 238 A CB -1.728 16.557 19.000 -1.191 0.000 0.814 238 A HN 0.714 nan 8.150 nan 0.000 0.446 239 G N -0.738 107.784 108.800 -0.463 0.000 2.625 239 G HA2 0.041 4.012 3.960 0.017 0.000 0.214 239 G HA3 0.041 4.012 3.960 0.017 0.000 0.214 239 G C 1.154 175.909 174.900 -0.241 0.000 1.132 239 G CA 0.713 45.611 45.100 -0.338 0.000 0.782 239 G HN 0.475 nan 8.290 nan 0.000 0.538 240 L N -0.054 121.049 121.223 -0.199 0.000 2.607 240 L HA 0.380 4.731 4.340 0.017 0.000 0.228 240 L C 0.239 177.049 176.870 -0.100 0.000 1.123 240 L CA -0.118 54.648 54.840 -0.122 0.000 0.890 240 L CB 0.106 42.126 42.059 -0.064 0.000 1.103 240 L HN 0.061 nan 8.230 nan 0.000 0.468 241 L N 0.352 121.505 121.223 -0.117 0.000 2.296 241 L HA 0.329 4.679 4.340 0.017 0.000 0.286 241 L C 0.476 177.340 176.870 -0.010 0.000 1.023 241 L CA -0.540 54.274 54.840 -0.044 0.000 0.812 241 L CB 1.716 43.777 42.059 0.002 0.000 1.223 241 L HN 0.105 nan 8.230 nan 0.000 0.421 242 S N 1.211 116.902 115.700 -0.016 0.000 2.558 242 S HA 0.256 4.737 4.470 0.017 0.000 0.288 242 S C 1.293 175.893 174.600 -0.000 0.000 1.318 242 S CA 0.044 58.235 58.200 -0.016 0.000 1.056 242 S CB 0.991 64.178 63.200 -0.023 0.000 0.853 242 S HN 1.064 nan 8.310 nan 0.000 0.505 243 G N 0.448 109.244 108.800 -0.007 0.000 2.220 243 G HA2 -0.344 3.627 3.960 0.017 0.000 0.269 243 G HA3 -0.344 3.627 3.960 0.017 0.000 0.269 243 G C -0.027 174.855 174.900 -0.029 0.000 0.977 243 G CA 0.419 45.506 45.100 -0.021 0.000 0.634 243 G HN 0.945 nan 8.290 nan 0.000 0.539 244 Y N 2.498 122.723 120.300 -0.126 0.000 2.881 244 Y HA 0.221 4.781 4.550 0.017 0.000 0.335 244 Y C -0.083 175.709 175.900 -0.181 0.000 1.263 244 Y CA -0.004 57.983 58.100 -0.187 0.000 1.572 244 Y CB 0.973 39.288 38.460 -0.240 0.000 1.237 244 Y HN 0.110 nan 8.280 nan 0.000 0.568 245 P HA -0.025 nan 4.420 nan 0.000 0.234 245 P C -0.524 176.713 177.300 -0.106 0.000 1.175 245 P CA 0.838 63.760 63.100 -0.297 0.000 0.801 245 P CB 0.219 31.720 31.700 -0.332 0.000 0.891 246 F N -1.854 118.058 119.950 -0.064 0.000 2.740 246 F HA 0.726 5.263 4.527 0.018 0.000 0.357 246 F C -0.276 175.758 175.800 0.390 0.000 1.141 246 F CA -2.026 56.083 58.000 0.181 0.000 1.044 246 F CB -0.398 38.618 39.000 0.027 0.000 1.430 246 F HN -0.457 nan 8.300 nan 0.000 0.518 247 Q N 0.902 121.130 119.800 0.714 0.000 2.304 247 Q HA 0.419 4.769 4.340 0.017 0.000 0.301 247 Q C -0.157 176.078 176.000 0.391 0.000 1.063 247 Q CA 0.645 56.717 55.803 0.448 0.000 0.947 247 Q CB 0.447 29.401 28.738 0.360 0.000 1.201 247 Q HN 0.925 nan 8.270 nan 0.000 0.389 248 C N 0.167 119.542 119.300 0.125 0.000 3.253 248 C HA 0.876 5.347 4.460 0.017 0.000 0.362 248 C C -1.901 172.996 174.990 -0.155 0.000 1.487 248 C CA -1.207 57.776 59.018 -0.059 0.000 1.179 248 C CB 0.616 28.207 27.740 -0.249 0.000 1.660 248 C HN 0.863 nan 8.230 nan 0.000 0.438 249 L N 1.098 122.190 121.223 -0.218 0.000 3.111 249 L HA 0.637 4.987 4.340 0.017 0.000 0.259 249 L C -0.210 176.499 176.870 -0.268 0.000 0.946 249 L CA 0.767 55.434 54.840 -0.290 0.000 1.119 249 L CB 0.927 42.827 42.059 -0.265 0.000 1.698 249 L HN 1.566 nan 8.230 nan 0.000 0.540 250 G N 3.580 112.139 108.800 -0.402 0.000 2.320 250 G HA2 0.540 4.511 3.960 0.017 0.000 0.300 250 G HA3 0.540 4.511 3.960 0.017 0.000 0.300 250 G C -1.133 173.487 174.900 -0.466 0.000 1.126 250 G CA -0.149 44.766 45.100 -0.308 0.000 0.896 250 G HN 0.327 nan 8.290 nan 0.000 0.436 251 F N 1.440 121.332 119.950 -0.097 0.000 2.458 251 F HA 0.401 4.938 4.527 0.018 0.000 0.336 251 F C 1.247 177.091 175.800 0.073 0.000 1.114 251 F CA -0.810 57.161 58.000 -0.048 0.000 0.987 251 F CB 2.018 40.999 39.000 -0.031 0.000 1.130 251 F HN 0.534 nan 8.300 nan 0.000 0.458 252 T N 0.282 114.919 114.554 0.138 0.000 2.813 252 T HA 0.175 4.535 4.350 0.017 0.000 0.297 252 T C -2.018 172.477 174.700 -0.342 0.000 1.036 252 T CA -1.431 60.636 62.100 -0.054 0.000 1.044 252 T CB 1.097 69.929 68.868 -0.060 0.000 0.993 252 T HN 0.302 nan 8.240 nan 0.000 0.535 253 P HA -0.022 nan 4.420 nan 0.000 0.217 253 P C 1.265 178.278 177.300 -0.478 0.000 1.150 253 P CA 0.889 63.224 63.100 -1.275 0.000 0.832 253 P CB 0.038 30.832 31.700 -1.510 0.000 0.787 254 E N -1.681 118.343 120.200 -0.293 0.000 2.085 254 E HA -0.230 4.131 4.350 0.017 0.000 0.194 254 E C 2.120 178.735 176.600 0.025 0.000 0.994 254 E CA 1.069 57.394 56.400 -0.126 0.000 0.801 254 E CB -0.990 28.644 29.700 -0.110 0.000 0.743 254 E HN 0.324 nan 8.360 nan 0.000 0.453 255 H N 0.691 119.748 119.070 -0.021 0.000 2.319 255 H HA -0.130 4.437 4.556 0.018 0.000 0.299 255 H C 2.092 177.609 175.328 0.314 0.000 1.092 255 H CA 2.075 58.215 56.048 0.152 0.000 1.302 255 H CB -0.158 29.696 29.762 0.154 0.000 1.373 255 H HN 0.272 nan 8.280 nan 0.000 0.497 256 Q N 0.325 120.330 119.800 0.342 0.000 2.124 256 Q HA -0.137 4.213 4.340 0.017 0.000 0.202 256 Q C 2.605 178.681 176.000 0.126 0.000 0.977 256 Q CA 1.626 57.532 55.803 0.172 0.000 0.850 256 Q CB -0.054 28.738 28.738 0.091 0.000 0.901 256 Q HN 0.343 nan 8.270 nan 0.000 0.429 257 R N 0.053 120.579 120.500 0.044 0.000 2.070 257 R HA -0.178 4.172 4.340 0.017 0.000 0.233 257 R C 1.429 177.761 176.300 0.053 0.000 1.137 257 R CA 2.023 58.125 56.100 0.003 0.000 0.945 257 R CB -0.284 29.982 30.300 -0.056 0.000 0.845 257 R HN 0.404 nan 8.270 nan 0.000 0.430 258 D N -0.038 120.428 120.400 0.110 0.000 2.117 258 D HA -0.167 4.483 4.640 0.017 0.000 0.198 258 D C 1.684 178.092 176.300 0.180 0.000 0.982 258 D CA 0.950 55.016 54.000 0.110 0.000 0.828 258 D CB -0.384 40.468 40.800 0.086 0.000 0.967 258 D HN 0.184 nan 8.370 nan 0.000 0.464 259 F N 2.044 122.090 119.950 0.160 0.000 2.120 259 F HA -0.191 4.346 4.527 0.017 0.000 0.300 259 F C 2.146 177.952 175.800 0.010 0.000 1.095 259 F CA 1.150 59.265 58.000 0.191 0.000 1.249 259 F CB -0.463 38.731 39.000 0.323 0.000 0.995 259 F HN -0.112 nan 8.300 nan 0.000 0.480 260 I N -0.122 120.322 120.570 -0.209 0.000 2.252 260 I HA -0.238 3.943 4.170 0.017 0.000 0.245 260 I C 2.657 178.582 176.117 -0.320 0.000 1.102 260 I CA 1.095 62.161 61.300 -0.390 0.000 1.385 260 I CB -1.114 36.763 38.000 -0.205 0.000 1.064 260 I HN 0.224 nan 8.210 nan 0.000 0.414 261 A N 1.099 123.847 122.820 -0.119 0.000 1.855 261 A HA -0.128 4.203 4.320 0.017 0.000 0.215 261 A C 2.436 179.962 177.584 -0.097 0.000 1.191 261 A CA 1.250 53.274 52.037 -0.021 0.000 0.613 261 A CB -0.416 18.607 19.000 0.037 0.000 0.829 261 A HN 0.282 nan 8.150 nan 0.000 0.442 262 R N -0.896 119.556 120.500 -0.080 0.000 2.127 262 R HA 0.033 4.383 4.340 0.017 0.000 0.217 262 R C 0.768 177.011 176.300 -0.096 0.000 1.074 262 R CA 1.358 57.428 56.100 -0.051 0.000 0.991 262 R CB -0.052 30.250 30.300 0.005 0.000 0.895 262 R HN 0.599 nan 8.270 nan 0.000 0.450 263 D N -0.259 120.035 120.400 -0.176 0.000 3.203 263 D HA -0.036 4.615 4.640 0.017 0.000 0.249 263 D C 1.726 177.761 176.300 -0.442 0.000 1.522 263 D CA -0.188 53.696 54.000 -0.194 0.000 1.248 263 D CB -0.405 40.431 40.800 0.061 0.000 1.126 263 D HN -0.106 nan 8.370 nan 0.000 0.326 264 L N 2.328 123.056 121.223 -0.824 0.000 1.997 264 L HA -0.110 4.240 4.340 0.017 0.000 0.216 264 L C 2.269 178.713 176.870 -0.709 0.000 1.074 264 L CA 2.484 56.778 54.840 -0.910 0.000 0.763 264 L CB -1.223 40.035 42.059 -1.335 0.000 0.890 264 L HN 0.183 nan 8.230 nan 0.000 0.434 265 G N -0.701 107.597 108.800 -0.836 0.000 2.587 265 G HA2 -0.265 3.705 3.960 0.017 0.000 0.217 265 G HA3 -0.265 3.705 3.960 0.017 0.000 0.217 265 G C -0.593 173.692 174.900 -1.025 0.000 1.240 265 G CA 1.077 45.394 45.100 -1.305 0.000 0.794 265 G HN 0.384 nan 8.290 nan 0.000 0.580 266 P HA -0.072 nan 4.420 nan 0.000 0.215 266 P C 2.117 179.290 177.300 -0.211 0.000 1.157 266 P CA 2.157 65.059 63.100 -0.329 0.000 0.874 266 P CB -0.392 31.184 31.700 -0.206 0.000 0.790 267 T N -0.181 114.234 114.554 -0.231 0.000 2.684 267 T HA -0.141 4.220 4.350 0.017 0.000 0.267 267 T C 1.836 176.474 174.700 -0.104 0.000 1.036 267 T CA 1.123 63.140 62.100 -0.138 0.000 1.148 267 T CB -1.026 67.760 68.868 -0.135 0.000 0.863 267 T HN 0.055 nan 8.240 nan 0.000 0.436 268 L N 0.545 121.675 121.223 -0.155 0.000 2.046 268 L HA -0.093 4.258 4.340 0.017 0.000 0.208 268 L C 3.024 179.899 176.870 0.008 0.000 1.077 268 L CA 1.162 55.958 54.840 -0.072 0.000 0.747 268 L CB -0.617 41.362 42.059 -0.135 0.000 0.896 268 L HN 0.278 nan 8.230 nan 0.000 0.432 269 A N -0.257 122.552 122.820 -0.018 0.000 1.902 269 A HA -0.198 4.133 4.320 0.017 0.000 0.217 269 A C 1.699 179.292 177.584 0.015 0.000 1.181 269 A CA 1.717 53.788 52.037 0.057 0.000 0.623 269 A CB -0.483 18.577 19.000 0.100 0.000 0.818 269 A HN 0.417 nan 8.150 nan 0.000 0.443 270 N N 0.296 118.986 118.700 -0.017 0.000 2.413 270 N HA 0.058 4.809 4.740 0.017 0.000 0.207 270 N C -0.064 175.430 175.510 -0.027 0.000 1.206 270 N CA 0.769 53.800 53.050 -0.032 0.000 0.832 270 N CB -0.052 38.416 38.487 -0.031 0.000 1.037 270 N HN 0.637 nan 8.380 nan 0.000 0.467 271 S N -2.573 113.128 115.700 0.002 0.000 2.704 271 S HA 0.311 4.792 4.470 0.017 0.000 0.296 271 S C 1.191 175.794 174.600 0.005 0.000 1.138 271 S CA -0.580 57.611 58.200 -0.014 0.000 0.875 271 S CB 1.141 64.342 63.200 0.001 0.000 1.151 271 S HN 0.125 nan 8.310 nan 0.000 0.500 272 T N -1.228 113.215 114.554 -0.185 0.000 3.051 272 T HA -0.012 4.348 4.350 0.017 0.000 0.269 272 T C 0.707 175.264 174.700 -0.240 0.000 1.127 272 T CA 0.969 62.942 62.100 -0.212 0.000 1.107 272 T CB -0.680 67.973 68.868 -0.358 0.000 0.898 272 T HN 0.757 nan 8.240 nan 0.000 0.517 273 H N 0.481 119.590 119.070 0.065 0.000 2.549 273 H HA 0.180 4.747 4.556 0.018 0.000 0.279 273 H C 1.830 177.099 175.328 -0.099 0.000 1.018 273 H CA 0.497 56.529 56.048 -0.027 0.000 1.175 273 H CB -0.431 29.337 29.762 0.009 0.000 1.485 273 H HN 0.812 nan 8.280 nan 0.000 0.543 274 H N 0.521 119.616 119.070 0.041 0.000 2.407 274 H HA -0.186 4.381 4.556 0.018 0.000 0.293 274 H C 1.602 176.939 175.328 0.014 0.000 1.122 274 H CA 1.662 57.720 56.048 0.017 0.000 1.232 274 H CB -0.186 29.577 29.762 0.001 0.000 1.361 274 H HN 0.047 nan 8.280 nan 0.000 0.498 275 N N 0.878 119.205 118.700 -0.621 0.000 2.272 275 N HA -0.084 4.667 4.740 0.017 0.000 0.185 275 N C -0.034 175.381 175.510 -0.158 0.000 1.014 275 N CA 0.879 53.730 53.050 -0.332 0.000 0.870 275 N CB -0.284 38.005 38.487 -0.330 0.000 0.975 275 N HN 0.230 nan 8.380 nan 0.000 0.433 276 V N 3.594 123.442 119.914 -0.111 0.000 2.557 276 V HA -0.076 4.055 4.120 0.017 0.000 0.301 276 V C 0.860 176.834 176.094 -0.200 0.000 1.026 276 V CA 0.055 62.288 62.300 -0.111 0.000 1.137 276 V CB 0.220 32.016 31.823 -0.044 0.000 0.917 276 V HN 0.169 nan 8.190 nan 0.000 0.484 277 R N 3.678 123.966 120.500 -0.354 0.000 2.615 277 R HA 0.497 4.847 4.340 0.017 0.000 0.270 277 R C -0.461 175.637 176.300 -0.338 0.000 1.081 277 R CA -0.736 55.120 56.100 -0.407 0.000 1.154 277 R CB 0.562 30.484 30.300 -0.631 0.000 1.063 277 R HN 0.529 nan 8.270 nan 0.000 0.519 278 L N 1.996 123.094 121.223 -0.208 0.000 2.381 278 L HA 0.439 4.789 4.340 0.017 0.000 0.274 278 L C -1.331 175.448 176.870 -0.152 0.000 0.988 278 L CA -0.308 54.418 54.840 -0.191 0.000 0.824 278 L CB 1.405 43.370 42.059 -0.158 0.000 1.263 278 L HN 0.437 nan 8.230 nan 0.000 0.410 279 L N 5.922 127.031 121.223 -0.189 0.000 2.313 279 L HA 0.586 4.936 4.340 0.017 0.000 0.283 279 L C 0.272 177.065 176.870 -0.127 0.000 1.013 279 L CA -0.727 54.024 54.840 -0.148 0.000 0.816 279 L CB 1.671 43.619 42.059 -0.186 0.000 1.236 279 L HN 0.770 nan 8.230 nan 0.000 0.419 280 M N 2.380 121.920 119.600 -0.099 0.000 2.369 280 M HA 0.510 5.000 4.480 0.017 0.000 0.291 280 M C 0.207 176.430 176.300 -0.127 0.000 1.178 280 M CA -0.781 54.466 55.300 -0.089 0.000 0.996 280 M CB 0.895 33.471 32.600 -0.039 0.000 1.472 280 M HN 0.459 nan 8.290 nan 0.000 0.496 281 L N 1.319 122.443 121.223 -0.165 0.000 3.889 281 L HA -0.198 4.152 4.340 0.017 0.000 0.559 281 L C -0.747 175.855 176.870 -0.447 0.000 1.138 281 L CA 0.678 55.258 54.840 -0.434 0.000 0.801 281 L CB -1.250 40.543 42.059 -0.444 0.000 1.241 281 L HN 0.920 nan 8.230 nan 0.000 0.787 282 D N 2.203 122.344 120.400 -0.432 0.000 2.767 282 D HA 0.167 4.817 4.640 0.017 0.000 0.231 282 D C 0.120 175.887 176.300 -0.887 0.000 1.105 282 D CA 0.205 53.933 54.000 -0.454 0.000 1.024 282 D CB 0.023 40.633 40.800 -0.317 0.000 1.123 282 D HN 0.684 nan 8.370 nan 0.000 0.470 283 D N -0.473 119.425 120.400 -0.836 0.000 2.837 283 D HA 0.174 4.824 4.640 0.017 0.000 0.294 283 D C -0.350 175.582 176.300 -0.613 0.000 1.158 283 D CA -0.405 53.064 54.000 -0.885 0.000 1.073 283 D CB 1.035 41.372 40.800 -0.771 0.000 1.419 283 D HN 0.257 nan 8.370 nan 0.000 0.584 284 Q N 0.147 119.687 119.800 -0.433 0.000 2.417 284 Q HA 0.301 4.651 4.340 0.017 0.000 0.241 284 Q C 0.687 176.509 176.000 -0.296 0.000 1.008 284 Q CA -0.202 55.428 55.803 -0.289 0.000 0.901 284 Q CB 1.384 30.032 28.738 -0.150 0.000 1.259 284 Q HN 0.278 nan 8.270 nan 0.000 0.489 285 R N 0.462 120.779 120.500 -0.304 0.000 2.096 285 R HA -0.075 4.276 4.340 0.017 0.000 0.235 285 R C 2.049 178.240 176.300 -0.181 0.000 1.127 285 R CA 1.463 57.396 56.100 -0.279 0.000 0.968 285 R CB -0.377 29.683 30.300 -0.400 0.000 0.861 285 R HN 0.655 nan 8.270 nan 0.000 0.440 286 L N 0.784 121.913 121.223 -0.158 0.000 2.353 286 L HA -0.137 4.213 4.340 0.017 0.000 0.220 286 L C 1.904 178.755 176.870 -0.031 0.000 1.133 286 L CA 0.751 55.541 54.840 -0.085 0.000 0.798 286 L CB -0.313 41.704 42.059 -0.070 0.000 0.922 286 L HN 0.248 nan 8.230 nan 0.000 0.445 287 L N -0.322 120.857 121.223 -0.074 0.000 2.456 287 L HA -0.072 4.279 4.340 0.017 0.000 0.224 287 L C 0.746 177.694 176.870 0.130 0.000 1.148 287 L CA 0.461 55.310 54.840 0.015 0.000 0.825 287 L CB -0.275 41.597 42.059 -0.312 0.000 0.937 287 L HN 0.215 nan 8.230 nan 0.000 0.450 288 L N 0.197 121.448 121.223 0.047 0.000 2.344 288 L HA 0.269 4.620 4.340 0.017 0.000 0.272 288 L C -1.397 175.538 176.870 0.108 0.000 1.035 288 L CA -1.608 53.294 54.840 0.102 0.000 0.807 288 L CB 1.014 43.106 42.059 0.056 0.000 1.237 288 L HN -0.231 nan 8.230 nan 0.000 0.442 289 P HA -0.042 nan 4.420 nan 0.000 0.249 289 P C 0.923 178.370 177.300 0.245 0.000 1.229 289 P CA 0.545 63.760 63.100 0.191 0.000 0.788 289 P CB 0.138 31.940 31.700 0.171 0.000 1.072 290 H N 0.075 119.236 119.070 0.151 0.000 2.257 290 H HA -0.192 4.374 4.556 0.017 0.000 0.292 290 H C 1.416 176.849 175.328 0.174 0.000 1.075 290 H CA 2.266 58.400 56.048 0.144 0.000 1.212 290 H CB -1.146 28.694 29.762 0.129 0.000 1.354 290 H HN -0.005 nan 8.280 nan 0.000 0.497 291 W N 0.560 121.792 121.300 -0.113 0.000 2.308 291 W HA -0.248 4.422 4.660 0.018 0.000 0.301 291 W C 2.929 179.359 176.519 -0.148 0.000 1.220 291 W CA 2.399 59.643 57.345 -0.169 0.000 1.240 291 W CB -0.877 28.525 29.460 -0.096 0.000 1.142 291 W HN 0.430 nan 8.180 nan 0.000 0.521 292 A N -0.151 122.767 122.820 0.163 0.000 1.902 292 A HA -0.211 4.120 4.320 0.017 0.000 0.217 292 A C 1.960 179.526 177.584 -0.031 0.000 1.181 292 A CA 1.877 53.940 52.037 0.044 0.000 0.623 292 A CB -0.636 18.477 19.000 0.189 0.000 0.818 292 A HN 0.314 nan 8.150 nan 0.000 0.443 293 K N -0.453 120.028 120.400 0.135 0.000 2.057 293 K HA -0.065 4.266 4.320 0.017 0.000 0.207 293 K C 1.842 178.434 176.600 -0.013 0.000 1.049 293 K CA 1.427 57.816 56.287 0.170 0.000 0.931 293 K CB -0.312 32.279 32.500 0.151 0.000 0.714 293 K HN 0.319 nan 8.250 nan 0.000 0.440 294 V N 0.789 120.611 119.914 -0.154 0.000 2.453 294 V HA -0.173 3.957 4.120 0.017 0.000 0.247 294 V C 2.151 178.146 176.094 -0.165 0.000 1.048 294 V CA 1.348 63.520 62.300 -0.213 0.000 1.049 294 V CB -0.096 31.487 31.823 -0.401 0.000 0.672 294 V HN 0.069 nan 8.190 nan 0.000 0.457 295 V N -0.587 119.228 119.914 -0.166 0.000 2.500 295 V HA -0.035 4.096 4.120 0.017 0.000 0.243 295 V C 2.049 178.039 176.094 -0.173 0.000 1.039 295 V CA 1.300 63.514 62.300 -0.143 0.000 1.053 295 V CB -0.313 31.447 31.823 -0.105 0.000 0.695 295 V HN 0.405 nan 8.190 nan 0.000 0.463 296 L N 0.731 121.779 121.223 -0.291 0.000 2.492 296 L HA -0.023 4.327 4.340 0.017 0.000 0.223 296 L C 2.456 179.215 176.870 -0.185 0.000 1.132 296 L CA 1.342 55.927 54.840 -0.425 0.000 0.850 296 L CB -0.628 40.745 42.059 -1.142 0.000 0.966 296 L HN 0.526 nan 8.230 nan 0.000 0.454 297 T N -4.764 109.759 114.554 -0.053 0.000 3.088 297 T HA -0.056 4.305 4.350 0.017 0.000 0.259 297 T C 0.783 175.481 174.700 -0.004 0.000 1.122 297 T CA -0.104 62.020 62.100 0.040 0.000 1.095 297 T CB -0.180 68.734 68.868 0.075 0.000 0.930 297 T HN 0.047 nan 8.240 nan 0.000 0.508 298 D N 3.071 123.449 120.400 -0.038 0.000 2.365 298 D HA 0.197 4.847 4.640 0.017 0.000 0.237 298 D C -1.485 174.792 176.300 -0.040 0.000 1.190 298 D CA -2.552 51.428 54.000 -0.033 0.000 0.867 298 D CB 1.856 42.635 40.800 -0.035 0.000 1.050 298 D HN 0.045 nan 8.370 nan 0.000 0.491 299 P HA -0.110 nan 4.420 nan 0.000 0.220 299 P C 0.666 177.927 177.300 -0.066 0.000 1.148 299 P CA 0.904 63.974 63.100 -0.051 0.000 0.803 299 P CB 0.503 32.179 31.700 -0.041 0.000 0.782 300 E N -0.374 119.808 120.200 -0.030 0.000 2.274 300 E HA -0.003 4.358 4.350 0.017 0.000 0.194 300 E C 2.093 178.745 176.600 0.086 0.000 0.996 300 E CA 0.897 57.302 56.400 0.009 0.000 0.840 300 E CB -0.368 29.353 29.700 0.036 0.000 0.772 300 E HN 0.211 nan 8.360 nan 0.000 0.491 301 A N 1.056 123.900 122.820 0.040 0.000 1.878 301 A HA 0.164 4.495 4.320 0.017 0.000 0.213 301 A C 2.351 179.942 177.584 0.013 0.000 1.192 301 A CA 0.993 53.065 52.037 0.059 0.000 0.619 301 A CB -0.613 18.384 19.000 -0.006 0.000 0.837 301 A HN 0.266 nan 8.150 nan 0.000 0.446 302 A N 1.481 124.261 122.820 -0.066 0.000 1.917 302 A HA -0.237 4.094 4.320 0.017 0.000 0.219 302 A C 2.045 179.550 177.584 -0.132 0.000 1.182 302 A CA 2.148 54.121 52.037 -0.106 0.000 0.633 302 A CB -0.699 18.234 19.000 -0.111 0.000 0.819 302 A HN 0.702 nan 8.150 nan 0.000 0.448 303 K N -1.804 118.458 120.400 -0.230 0.000 2.360 303 K HA -0.155 4.175 4.320 0.017 0.000 0.201 303 K C 1.397 177.731 176.600 -0.443 0.000 1.046 303 K CA 1.776 57.839 56.287 -0.373 0.000 0.940 303 K CB -0.451 31.736 32.500 -0.521 0.000 0.748 303 K HN 0.643 nan 8.250 nan 0.000 0.465 304 Y N 1.088 121.347 120.300 -0.069 0.000 2.522 304 Y HA 0.135 4.695 4.550 0.017 0.000 0.277 304 Y C 0.751 176.602 175.900 -0.082 0.000 1.104 304 Y CA -0.701 57.348 58.100 -0.085 0.000 1.260 304 Y CB 0.805 39.190 38.460 -0.126 0.000 1.151 304 Y HN -0.229 nan 8.280 nan 0.000 0.539 305 V N 2.539 122.479 119.914 0.043 0.000 2.415 305 V HA -0.095 4.035 4.120 0.017 0.000 0.267 305 V C 1.060 177.160 176.094 0.010 0.000 1.042 305 V CA 0.215 62.510 62.300 -0.008 0.000 1.000 305 V CB 0.276 32.061 31.823 -0.063 0.000 1.015 305 V HN 0.454 nan 8.190 nan 0.000 0.478 306 H N 3.916 122.944 119.070 -0.071 0.000 2.553 306 H HA 0.308 4.874 4.556 0.017 0.000 0.265 306 H C 0.598 175.911 175.328 -0.025 0.000 0.964 306 H CA 0.880 56.900 56.048 -0.048 0.000 1.156 306 H CB 0.928 30.654 29.762 -0.060 0.000 1.411 306 H HN 0.754 nan 8.280 nan 0.000 0.558 307 G N 0.245 108.985 108.800 -0.100 0.000 2.328 307 G HA2 0.303 4.273 3.960 0.017 0.000 0.295 307 G HA3 0.303 4.273 3.960 0.017 0.000 0.295 307 G C -1.802 173.075 174.900 -0.038 0.000 1.413 307 G CA -0.774 44.274 45.100 -0.088 0.000 0.817 307 G HN 0.113 nan 8.290 nan 0.000 0.546 308 I N 1.137 121.714 120.570 0.013 0.000 2.389 308 I HA 0.601 4.781 4.170 0.017 0.000 0.288 308 I C 0.515 176.669 176.117 0.062 0.000 0.999 308 I CA -0.742 60.565 61.300 0.011 0.000 1.129 308 I CB 1.920 39.934 38.000 0.023 0.000 1.288 308 I HN 0.724 nan 8.210 nan 0.000 0.444 309 A N 6.822 129.653 122.820 0.017 0.000 2.292 309 A HA 0.807 5.137 4.320 0.017 0.000 0.319 309 A C -0.434 177.146 177.584 -0.006 0.000 1.206 309 A CA -0.501 51.589 52.037 0.088 0.000 0.835 309 A CB 1.077 20.125 19.000 0.081 0.000 1.164 309 A HN 0.594 nan 8.150 nan 0.000 0.505 310 V N 0.587 120.525 119.914 0.040 0.000 2.823 310 V HA 0.622 4.753 4.120 0.017 0.000 0.312 310 V C -0.539 175.583 176.094 0.047 0.000 1.072 310 V CA -0.740 61.538 62.300 -0.036 0.000 0.937 310 V CB 1.382 33.176 31.823 -0.049 0.000 1.013 310 V HN 0.905 nan 8.190 nan 0.000 0.430 311 H N 1.914 120.788 119.070 -0.327 0.000 2.457 311 H HA 0.414 4.981 4.556 0.018 0.000 0.335 311 H C -1.684 173.340 175.328 -0.507 0.000 1.115 311 H CA -0.408 55.362 56.048 -0.463 0.000 1.219 311 H CB 1.974 31.379 29.762 -0.595 0.000 1.471 311 H HN 0.766 nan 8.280 nan 0.000 0.491 312 W N 3.605 124.562 121.300 -0.572 0.000 2.363 312 W HA 0.245 4.916 4.660 0.018 0.000 0.314 312 W C -1.027 175.254 176.519 -0.397 0.000 0.994 312 W CA -0.586 56.529 57.345 -0.384 0.000 1.449 312 W CB 0.315 29.622 29.460 -0.255 0.000 1.248 312 W HN 0.542 nan 8.180 nan 0.000 0.409 313 Y N 4.161 124.520 120.300 0.099 0.000 2.404 313 Y HA 0.130 4.690 4.550 0.017 0.000 0.344 313 Y C 1.346 177.425 175.900 0.299 0.000 0.995 313 Y CA -0.459 57.760 58.100 0.198 0.000 1.201 313 Y CB 0.754 39.299 38.460 0.142 0.000 1.151 313 Y HN 0.270 nan 8.280 nan 0.000 0.517 314 L N 1.823 123.272 121.223 0.376 0.000 2.341 314 L HA -0.050 4.300 4.340 0.017 0.000 0.214 314 L C 0.938 177.913 176.870 0.175 0.000 1.115 314 L CA 0.506 55.505 54.840 0.266 0.000 0.820 314 L CB -0.087 42.044 42.059 0.119 0.000 0.944 314 L HN 0.676 nan 8.230 nan 0.000 0.452 315 D N 0.134 120.608 120.400 0.124 0.000 2.363 315 D HA 0.028 4.679 4.640 0.017 0.000 0.220 315 D C 0.177 176.287 176.300 -0.316 0.000 0.994 315 D CA 0.772 54.671 54.000 -0.169 0.000 0.890 315 D CB 0.205 40.768 40.800 -0.395 0.000 0.906 315 D HN 0.186 nan 8.370 nan 0.000 0.530 316 F N 0.432 120.431 119.950 0.082 0.000 2.532 316 F HA 0.353 4.890 4.527 0.018 0.000 0.321 316 F C 0.441 176.268 175.800 0.045 0.000 1.089 316 F CA -1.024 57.015 58.000 0.065 0.000 0.926 316 F CB 1.841 40.886 39.000 0.076 0.000 1.168 316 F HN -0.370 nan 8.300 nan 0.000 0.459 317 L N 2.746 124.104 121.223 0.225 0.000 2.417 317 L HA 0.699 5.050 4.340 0.017 0.000 0.268 317 L C -0.097 176.793 176.870 0.033 0.000 1.158 317 L CA -0.424 54.483 54.840 0.112 0.000 0.819 317 L CB 1.086 43.199 42.059 0.090 0.000 1.112 317 L HN 0.797 nan 8.230 nan 0.000 0.458 318 A N 4.116 126.901 122.820 -0.057 0.000 2.566 318 A HA 0.726 5.056 4.320 0.017 0.000 0.297 318 A C -2.677 174.828 177.584 -0.132 0.000 1.059 318 A CA -0.948 51.010 52.037 -0.131 0.000 0.691 318 A CB 1.560 20.399 19.000 -0.269 0.000 1.282 318 A HN 0.474 nan 8.150 nan 0.000 0.401 319 P HA 0.481 nan 4.420 nan 0.000 0.292 319 P C 0.721 177.908 177.300 -0.188 0.000 1.326 319 P CA 0.100 63.137 63.100 -0.105 0.000 0.787 319 P CB 1.521 33.192 31.700 -0.049 0.000 0.903 320 A N 4.575 127.205 122.820 -0.317 0.000 1.908 320 A HA -0.219 4.112 4.320 0.017 0.000 0.218 320 A C 2.170 179.453 177.584 -0.502 0.000 1.181 320 A CA 1.681 53.356 52.037 -0.604 0.000 0.627 320 A CB -0.747 17.500 19.000 -1.254 0.000 0.818 320 A HN 0.549 nan 8.150 nan 0.000 0.445 321 K N -0.558 119.669 120.400 -0.288 0.000 1.985 321 K HA -0.075 4.256 4.320 0.017 0.000 0.210 321 K C 2.135 178.770 176.600 0.058 0.000 1.047 321 K CA 1.236 57.560 56.287 0.062 0.000 0.932 321 K CB -0.330 32.270 32.500 0.167 0.000 0.716 321 K HN 0.370 nan 8.250 nan 0.000 0.439 322 A N 0.464 123.292 122.820 0.013 0.000 2.121 322 A HA -0.114 4.217 4.320 0.017 0.000 0.218 322 A C 1.919 179.516 177.584 0.022 0.000 1.154 322 A CA 1.994 54.047 52.037 0.025 0.000 0.679 322 A CB -0.637 18.370 19.000 0.012 0.000 0.795 322 A HN 0.664 nan 8.150 nan 0.000 0.458 323 T N -2.023 112.524 114.554 -0.013 0.000 3.401 323 T HA 0.154 4.515 4.350 0.017 0.000 0.225 323 T C 1.777 176.505 174.700 0.048 0.000 0.961 323 T CA 0.770 62.863 62.100 -0.011 0.000 1.429 323 T CB -0.745 68.067 68.868 -0.095 0.000 1.213 323 T HN 0.154 nan 8.240 nan 0.000 0.440 324 L N 1.275 122.525 121.223 0.046 0.000 2.056 324 L HA 0.210 4.561 4.340 0.017 0.000 0.207 324 L C 3.154 180.197 176.870 0.289 0.000 1.078 324 L CA 1.361 56.300 54.840 0.166 0.000 0.749 324 L CB -1.153 41.020 42.059 0.190 0.000 0.901 324 L HN 0.577 nan 8.230 nan 0.000 0.433 325 G N -0.154 108.836 108.800 0.316 0.000 2.414 325 G HA2 -0.292 3.679 3.960 0.017 0.000 0.215 325 G HA3 -0.292 3.679 3.960 0.017 0.000 0.215 325 G C 1.448 176.504 174.900 0.260 0.000 1.188 325 G CA 0.732 46.086 45.100 0.424 0.000 0.783 325 G HN 0.281 nan 8.290 nan 0.000 0.537 326 E N 0.469 120.776 120.200 0.178 0.000 2.130 326 E HA -0.115 4.246 4.350 0.017 0.000 0.196 326 E C 2.616 179.271 176.600 0.091 0.000 0.998 326 E CA 1.814 58.280 56.400 0.110 0.000 0.806 326 E CB -0.641 29.110 29.700 0.086 0.000 0.738 326 E HN 0.359 nan 8.360 nan 0.000 0.459 327 T N -1.082 113.560 114.554 0.147 0.000 2.821 327 T HA -0.142 4.219 4.350 0.017 0.000 0.267 327 T C 1.528 176.330 174.700 0.169 0.000 1.046 327 T CA 1.437 63.650 62.100 0.189 0.000 1.139 327 T CB -0.522 68.481 68.868 0.224 0.000 0.871 327 T HN 0.400 nan 8.240 nan 0.000 0.454 328 H N 1.325 120.426 119.070 0.051 0.000 2.353 328 H HA 0.078 4.645 4.556 0.018 0.000 0.300 328 H C 2.512 177.778 175.328 -0.104 0.000 1.090 328 H CA 1.633 57.643 56.048 -0.063 0.000 1.327 328 H CB -0.070 29.487 29.762 -0.342 0.000 1.383 328 H HN 0.144 nan 8.280 nan 0.000 0.508 329 R N -0.086 120.391 120.500 -0.039 0.000 2.096 329 R HA -0.145 4.206 4.340 0.017 0.000 0.240 329 R C 2.237 178.388 176.300 -0.247 0.000 1.139 329 R CA 1.956 57.991 56.100 -0.108 0.000 0.952 329 R CB -0.312 29.975 30.300 -0.021 0.000 0.854 329 R HN 0.388 nan 8.270 nan 0.000 0.436 330 L N -0.788 120.229 121.223 -0.344 0.000 2.056 330 L HA -0.068 4.282 4.340 0.017 0.000 0.207 330 L C 0.428 176.652 176.870 -1.077 0.000 1.078 330 L CA 1.065 55.434 54.840 -0.785 0.000 0.749 330 L CB 0.056 41.513 42.059 -1.004 0.000 0.901 330 L HN 0.098 nan 8.230 nan 0.000 0.433 331 F N -1.111 118.777 119.950 -0.104 0.000 2.622 331 F HA 0.309 4.847 4.527 0.017 0.000 0.338 331 F C -1.725 173.944 175.800 -0.220 0.000 1.334 331 F CA -1.654 56.274 58.000 -0.120 0.000 1.179 331 F CB 0.362 39.324 39.000 -0.064 0.000 1.471 331 F HN -0.184 nan 8.300 nan 0.000 0.576 332 P HA -0.114 nan 4.420 nan 0.000 0.225 332 P C 0.439 177.618 177.300 -0.202 0.000 1.148 332 P CA 1.301 64.084 63.100 -0.528 0.000 0.779 332 P CB 0.373 31.827 31.700 -0.410 0.000 0.780 333 N N -1.300 117.368 118.700 -0.053 0.000 2.205 333 N HA 0.048 4.799 4.740 0.017 0.000 0.201 333 N C -0.123 175.380 175.510 -0.012 0.000 1.128 333 N CA 0.373 53.418 53.050 -0.009 0.000 0.867 333 N CB 0.368 38.855 38.487 0.001 0.000 0.996 333 N HN 0.052 nan 8.380 nan 0.000 0.503 334 T N 2.585 117.146 114.554 0.012 0.000 2.753 334 T HA 0.323 4.683 4.350 0.017 0.000 0.297 334 T C 0.538 175.255 174.700 0.029 0.000 0.981 334 T CA -0.685 61.402 62.100 -0.022 0.000 0.956 334 T CB 0.622 69.482 68.868 -0.013 0.000 0.936 334 T HN 0.086 nan 8.240 nan 0.000 0.463 335 M N 3.492 123.084 119.600 -0.015 0.000 2.238 335 M HA 0.371 4.861 4.480 0.017 0.000 0.350 335 M C -0.486 175.906 176.300 0.152 0.000 1.321 335 M CA 0.023 55.379 55.300 0.093 0.000 1.097 335 M CB -0.285 32.362 32.600 0.079 0.000 1.713 335 M HN 0.327 nan 8.290 nan 0.000 0.455 336 L N 4.263 125.616 121.223 0.217 0.000 2.380 336 L HA 0.511 4.862 4.340 0.017 0.000 0.273 336 L C -0.728 176.307 176.870 0.275 0.000 1.138 336 L CA 0.027 55.002 54.840 0.225 0.000 0.832 336 L CB 0.344 42.547 42.059 0.240 0.000 1.124 336 L HN 0.839 nan 8.230 nan 0.000 0.454 337 F N 2.198 122.196 119.950 0.081 0.000 2.608 337 F HA 0.635 5.173 4.527 0.018 0.000 0.309 337 F C -0.717 175.082 175.800 -0.002 0.000 1.103 337 F CA -0.681 57.355 58.000 0.059 0.000 0.954 337 F CB 1.513 40.581 39.000 0.114 0.000 1.267 337 F HN 0.402 nan 8.300 nan 0.000 0.444 338 A N 3.032 125.364 122.820 -0.813 0.000 2.253 338 A HA 0.481 4.812 4.320 0.017 0.000 0.316 338 A C 0.288 177.449 177.584 -0.704 0.000 1.327 338 A CA 0.114 51.761 52.037 -0.649 0.000 0.917 338 A CB 0.261 18.743 19.000 -0.864 0.000 1.162 338 A HN 0.971 nan 8.150 nan 0.000 0.535 339 S N 1.245 116.838 115.700 -0.180 0.000 2.548 339 S HA 0.255 4.736 4.470 0.017 0.000 0.215 339 S C 0.321 174.760 174.600 -0.268 0.000 0.976 339 S CA 0.307 58.536 58.200 0.048 0.000 0.908 339 S CB 0.091 63.412 63.200 0.202 0.000 0.781 339 S HN 0.796 nan 8.310 nan 0.000 0.519 340 E N -0.690 119.160 120.200 -0.583 0.000 2.388 340 E HA 0.601 4.962 4.350 0.017 0.000 0.282 340 E C -2.029 174.123 176.600 -0.746 0.000 1.026 340 E CA -0.456 55.504 56.400 -0.733 0.000 0.820 340 E CB 1.793 30.720 29.700 -1.290 0.000 1.226 340 E HN 0.315 nan 8.360 nan 0.000 0.432 341 A N 1.371 123.876 122.820 -0.524 0.000 2.604 341 A HA 0.804 5.135 4.320 0.017 0.000 0.295 341 A C -1.247 176.329 177.584 -0.013 0.000 1.067 341 A CA -0.482 51.351 52.037 -0.340 0.000 0.683 341 A CB 0.796 19.593 19.000 -0.338 0.000 1.281 341 A HN 0.862 nan 8.150 nan 0.000 0.407 342 C N -0.098 119.246 119.300 0.073 0.000 3.241 342 C HA 0.943 5.413 4.460 0.017 0.000 0.312 342 C C -0.582 174.564 174.990 0.259 0.000 1.350 342 C CA -0.501 58.679 59.018 0.270 0.000 1.415 342 C CB 0.768 28.742 27.740 0.390 0.000 1.770 342 C HN 1.599 nan 8.230 nan 0.000 0.466 343 V N -0.608 119.465 119.914 0.265 0.000 2.680 343 V HA 0.980 5.111 4.120 0.017 0.000 0.309 343 V C 0.673 176.853 176.094 0.143 0.000 1.052 343 V CA 0.259 62.670 62.300 0.185 0.000 0.908 343 V CB 0.715 32.624 31.823 0.144 0.000 1.001 343 V HN 2.580 nan 8.190 nan 0.000 0.431 344 G N 2.360 111.190 108.800 0.050 0.000 2.148 344 G HA2 -0.211 3.760 3.960 0.017 0.000 0.203 344 G HA3 -0.211 3.760 3.960 0.017 0.000 0.203 344 G C 0.638 175.552 174.900 0.023 0.000 0.993 344 G CA 0.529 45.622 45.100 -0.012 0.000 0.661 344 G HN 1.245 nan 8.290 nan 0.000 0.518 345 S N -0.151 115.598 115.700 0.082 0.000 2.357 345 S HA 0.133 4.613 4.470 0.017 0.000 0.221 345 S C 1.169 175.778 174.600 0.016 0.000 1.031 345 S CA 1.048 59.313 58.200 0.109 0.000 0.982 345 S CB 0.035 63.330 63.200 0.160 0.000 0.853 345 S HN 0.537 nan 8.310 nan 0.000 0.458 346 K N 1.933 122.259 120.400 -0.123 0.000 2.530 346 K HA -0.028 4.303 4.320 0.017 0.000 0.280 346 K C 1.065 177.381 176.600 -0.474 0.000 1.004 346 K CA 0.105 56.163 56.287 -0.381 0.000 1.071 346 K CB 0.150 32.089 32.500 -0.935 0.000 0.876 346 K HN 0.436 nan 8.250 nan 0.000 0.487 347 F N 3.858 123.702 119.950 -0.177 0.000 2.111 347 F HA -0.271 4.267 4.527 0.019 0.000 0.300 347 F C 1.532 177.318 175.800 -0.023 0.000 1.088 347 F CA 1.088 59.053 58.000 -0.057 0.000 1.243 347 F CB -0.680 38.347 39.000 0.044 0.000 0.996 347 F HN 0.680 nan 8.300 nan 0.000 0.483 348 W N 2.970 124.007 121.300 -0.438 0.000 3.197 348 W HA 0.282 4.952 4.660 0.016 0.000 0.274 348 W C -0.193 176.257 176.519 -0.115 0.000 1.297 348 W CA 0.153 57.371 57.345 -0.210 0.000 1.662 348 W CB -0.949 28.298 29.460 -0.355 0.000 1.106 348 W HN 0.285 nan 8.180 nan 0.000 0.663 349 E N 2.181 122.100 120.200 -0.470 0.000 2.212 349 E HA 0.260 4.620 4.350 0.017 0.000 0.270 349 E C -0.434 176.098 176.600 -0.113 0.000 0.956 349 E CA -0.803 55.418 56.400 -0.299 0.000 0.825 349 E CB 1.243 30.513 29.700 -0.717 0.000 1.167 349 E HN 0.110 nan 8.360 nan 0.000 0.400 350 Q N 1.275 121.070 119.800 -0.008 0.000 2.432 350 Q HA 0.074 4.425 4.340 0.017 0.000 0.264 350 Q C 0.442 176.435 176.000 -0.012 0.000 1.035 350 Q CA -0.038 55.777 55.803 0.020 0.000 0.908 350 Q CB 0.730 29.496 28.738 0.046 0.000 1.280 350 Q HN 0.594 nan 8.270 nan 0.000 0.455 351 S N 0.420 116.135 115.700 0.024 0.000 2.377 351 S HA 0.011 4.492 4.470 0.017 0.000 0.223 351 S C 0.623 175.228 174.600 0.008 0.000 1.030 351 S CA 0.368 58.600 58.200 0.054 0.000 0.970 351 S CB 0.462 63.739 63.200 0.128 0.000 0.830 351 S HN 0.432 nan 8.310 nan 0.000 0.473 352 V N 2.832 122.720 119.914 -0.044 0.000 2.376 352 V HA 0.400 4.530 4.120 0.017 0.000 0.287 352 V C -0.474 175.486 176.094 -0.224 0.000 1.015 352 V CA -0.634 61.602 62.300 -0.106 0.000 0.834 352 V CB 1.374 33.138 31.823 -0.099 0.000 1.001 352 V HN 0.199 nan 8.190 nan 0.000 0.428 353 R N 4.873 125.153 120.500 -0.366 0.000 2.278 353 R HA 0.488 4.839 4.340 0.017 0.000 0.322 353 R C -0.727 175.224 176.300 -0.583 0.000 1.058 353 R CA -0.533 55.047 56.100 -0.867 0.000 0.991 353 R CB 1.018 30.726 30.300 -0.987 0.000 1.140 353 R HN 0.608 nan 8.270 nan 0.000 0.518 354 L N 2.216 123.191 121.223 -0.413 0.000 2.534 354 L HA 0.046 4.396 4.340 0.017 0.000 0.271 354 L C 1.306 178.179 176.870 0.004 0.000 1.178 354 L CA 0.786 55.463 54.840 -0.272 0.000 0.907 354 L CB 0.611 42.243 42.059 -0.711 0.000 1.164 354 L HN 0.989 nan 8.230 nan 0.000 0.482 355 G N 2.228 111.067 108.800 0.065 0.000 2.143 355 G HA2 -0.295 3.676 3.960 0.017 0.000 0.248 355 G HA3 -0.295 3.676 3.960 0.017 0.000 0.248 355 G C 0.411 175.432 174.900 0.202 0.000 0.991 355 G CA 0.328 45.548 45.100 0.200 0.000 0.689 355 G HN 0.669 nan 8.290 nan 0.000 0.522 356 S N -0.005 115.730 115.700 0.057 0.000 2.466 356 S HA 0.221 4.701 4.470 0.017 0.000 0.286 356 S C 1.328 176.022 174.600 0.157 0.000 1.221 356 S CA 0.480 58.718 58.200 0.064 0.000 1.091 356 S CB -0.142 62.997 63.200 -0.101 0.000 0.956 356 S HN 0.457 nan 8.310 nan 0.000 0.501 357 W N 4.576 125.893 121.300 0.030 0.000 2.379 357 W HA -0.166 4.508 4.660 0.023 0.000 0.307 357 W C 1.328 177.821 176.519 -0.044 0.000 1.200 357 W CA 1.655 59.009 57.345 0.016 0.000 1.297 357 W CB -0.471 28.997 29.460 0.014 0.000 1.140 357 W HN 0.845 nan 8.180 nan 0.000 0.507 358 D N -0.120 120.317 120.400 0.061 0.000 2.239 358 D HA -0.221 4.430 4.640 0.017 0.000 0.202 358 D C 2.230 178.463 176.300 -0.111 0.000 0.993 358 D CA 1.580 55.561 54.000 -0.031 0.000 0.874 358 D CB -0.052 40.767 40.800 0.031 0.000 0.922 358 D HN 0.066 nan 8.370 nan 0.000 0.464 359 R N -1.018 119.418 120.500 -0.108 0.000 2.075 359 R HA 0.086 4.436 4.340 0.017 0.000 0.226 359 R C 2.401 178.628 176.300 -0.121 0.000 1.114 359 R CA 1.026 57.089 56.100 -0.061 0.000 0.972 359 R CB -0.331 29.965 30.300 -0.006 0.000 0.869 359 R HN 0.185 nan 8.270 nan 0.000 0.437 360 G N 0.827 109.383 108.800 -0.407 0.000 2.446 360 G HA2 -0.295 3.676 3.960 0.017 0.000 0.217 360 G HA3 -0.295 3.676 3.960 0.017 0.000 0.217 360 G C 1.411 175.700 174.900 -1.018 0.000 1.168 360 G CA 0.869 45.457 45.100 -0.854 0.000 0.771 360 G HN 0.163 nan 8.290 nan 0.000 0.551 361 M N -0.262 118.760 119.600 -0.964 0.000 2.080 361 M HA -0.158 4.332 4.480 0.017 0.000 0.260 361 M C 2.755 178.988 176.300 -0.111 0.000 1.068 361 M CA 1.644 56.697 55.300 -0.412 0.000 1.109 361 M CB -0.422 32.043 32.600 -0.225 0.000 1.342 361 M HN 0.245 nan 8.290 nan 0.000 0.405 362 Q N -0.859 118.889 119.800 -0.086 0.000 2.234 362 Q HA -0.206 4.145 4.340 0.017 0.000 0.206 362 Q C 1.732 177.755 176.000 0.038 0.000 0.980 362 Q CA 1.650 57.463 55.803 0.017 0.000 0.869 362 Q CB -0.092 28.658 28.738 0.020 0.000 0.912 362 Q HN 0.499 nan 8.270 nan 0.000 0.436 363 Y N -0.069 120.171 120.300 -0.101 0.000 2.092 363 Y HA -0.263 4.297 4.550 0.017 0.000 0.282 363 Y C 2.813 178.577 175.900 -0.226 0.000 1.126 363 Y CA 1.814 59.833 58.100 -0.136 0.000 1.111 363 Y CB -0.258 38.123 38.460 -0.132 0.000 0.987 363 Y HN 0.182 nan 8.280 nan 0.000 0.489 364 S N -1.091 114.684 115.700 0.125 0.000 2.402 364 S HA -0.265 4.215 4.470 0.017 0.000 0.229 364 S C 1.977 176.605 174.600 0.047 0.000 1.021 364 S CA 1.392 59.679 58.200 0.145 0.000 0.974 364 S CB -0.893 62.622 63.200 0.526 0.000 0.800 364 S HN 0.600 nan 8.310 nan 0.000 0.484 365 H N 2.454 121.531 119.070 0.012 0.000 2.352 365 H HA -0.105 4.461 4.556 0.016 0.000 0.299 365 H C 2.189 177.476 175.328 -0.069 0.000 1.097 365 H CA 2.048 58.104 56.048 0.014 0.000 1.311 365 H CB -0.242 29.546 29.762 0.044 0.000 1.377 365 H HN 0.644 nan 8.280 nan 0.000 0.504 366 S N -0.335 115.260 115.700 -0.176 0.000 2.470 366 S HA 0.034 4.515 4.470 0.017 0.000 0.222 366 S C 2.295 176.426 174.600 -0.782 0.000 1.024 366 S CA 0.345 58.303 58.200 -0.403 0.000 0.931 366 S CB -0.429 62.669 63.200 -0.169 0.000 0.791 366 S HN 0.345 nan 8.310 nan 0.000 0.513 367 I N 1.572 121.642 120.570 -0.833 0.000 2.361 367 I HA -0.095 4.086 4.170 0.017 0.000 0.251 367 I C 2.157 177.841 176.117 -0.722 0.000 1.133 367 I CA 1.157 61.800 61.300 -1.094 0.000 1.413 367 I CB -0.355 36.666 38.000 -1.632 0.000 1.073 367 I HN 0.284 nan 8.210 nan 0.000 0.424 368 I N -0.114 120.174 120.570 -0.470 0.000 2.353 368 I HA -0.215 3.966 4.170 0.017 0.000 0.248 368 I C 2.467 178.488 176.117 -0.160 0.000 1.119 368 I CA 1.207 62.392 61.300 -0.192 0.000 1.417 368 I CB -0.482 37.504 38.000 -0.024 0.000 1.078 368 I HN 0.186 nan 8.210 nan 0.000 0.421 369 T N 0.029 114.460 114.554 -0.205 0.000 2.652 369 T HA -0.201 4.159 4.350 0.017 0.000 0.267 369 T C 2.146 176.922 174.700 0.126 0.000 1.039 369 T CA 1.863 63.966 62.100 0.005 0.000 1.153 369 T CB -0.313 68.579 68.868 0.040 0.000 0.863 369 T HN 0.240 nan 8.240 nan 0.000 0.428 370 S N 1.269 116.934 115.700 -0.059 0.000 2.378 370 S HA -0.112 4.368 4.470 0.017 0.000 0.229 370 S C 2.007 176.622 174.600 0.026 0.000 1.052 370 S CA 1.309 59.525 58.200 0.026 0.000 1.084 370 S CB -0.594 62.524 63.200 -0.137 0.000 0.950 370 S HN 0.374 nan 8.310 nan 0.000 0.440 371 L N 0.794 121.980 121.223 -0.062 0.000 2.141 371 L HA -0.022 4.329 4.340 0.017 0.000 0.209 371 L C 2.113 178.885 176.870 -0.162 0.000 1.094 371 L CA 0.754 55.555 54.840 -0.065 0.000 0.763 371 L CB -0.458 41.585 42.059 -0.028 0.000 0.908 371 L HN 0.286 nan 8.230 nan 0.000 0.437 372 L N -1.462 119.658 121.223 -0.173 0.000 2.275 372 L HA -0.168 4.183 4.340 0.017 0.000 0.215 372 L C 0.760 177.151 176.870 -0.797 0.000 1.119 372 L CA 1.010 55.597 54.840 -0.421 0.000 0.790 372 L CB -0.160 41.710 42.059 -0.315 0.000 0.919 372 L HN 0.272 nan 8.230 nan 0.000 0.443 373 Y N -0.798 119.271 120.300 -0.385 0.000 2.781 373 Y HA 0.230 4.790 4.550 0.017 0.000 0.326 373 Y C 0.317 176.004 175.900 -0.356 0.000 1.019 373 Y CA -0.830 56.987 58.100 -0.470 0.000 1.372 373 Y CB -0.560 37.855 38.460 -0.076 0.000 1.260 373 Y HN 0.164 nan 8.280 nan 0.000 0.546 374 H N -2.630 116.403 119.070 -0.061 0.000 3.109 374 H HA -0.142 4.425 4.556 0.018 0.000 0.245 374 H C -0.161 175.202 175.328 0.058 0.000 1.187 374 H CA 0.488 56.491 56.048 -0.076 0.000 1.136 374 H CB -1.787 27.801 29.762 -0.291 0.000 1.243 374 H HN 0.130 nan 8.280 nan 0.000 0.328 375 V N 2.478 122.474 119.914 0.137 0.000 2.555 375 V HA 0.064 4.195 4.120 0.017 0.000 0.286 375 V C 2.001 178.135 176.094 0.067 0.000 1.044 375 V CA 0.500 62.872 62.300 0.121 0.000 1.026 375 V CB 1.581 33.468 31.823 0.107 0.000 0.981 375 V HN 0.341 nan 8.190 nan 0.000 0.480 376 V N 1.823 121.792 119.914 0.093 0.000 3.649 376 V HA 0.668 4.799 4.120 0.017 0.000 0.275 376 V C 0.746 176.808 176.094 -0.054 0.000 1.281 376 V CA 0.873 63.223 62.300 0.082 0.000 1.143 376 V CB -0.496 31.437 31.823 0.183 0.000 0.892 376 V HN 1.072 nan 8.190 nan 0.000 0.441 377 G N -1.714 106.940 108.800 -0.242 0.000 2.328 377 G HA2 0.398 4.369 3.960 0.017 0.000 0.295 377 G HA3 0.398 4.369 3.960 0.017 0.000 0.295 377 G C -2.584 171.827 174.900 -0.815 0.000 1.413 377 G CA -0.577 44.176 45.100 -0.580 0.000 0.817 377 G HN 0.217 nan 8.290 nan 0.000 0.546 378 W N 0.243 120.943 121.300 -1.000 0.000 3.129 378 W HA 0.666 5.338 4.660 0.021 0.000 0.333 378 W C -0.576 175.686 176.519 -0.429 0.000 1.141 378 W CA -0.311 56.618 57.345 -0.694 0.000 1.224 378 W CB 2.696 31.929 29.460 -0.378 0.000 1.393 378 W HN 0.561 nan 8.180 nan 0.000 0.499 379 T N 3.152 117.473 114.554 -0.389 0.000 2.906 379 T HA 0.144 4.504 4.350 0.017 0.000 0.302 379 T C -0.781 173.829 174.700 -0.150 0.000 1.002 379 T CA -0.598 61.419 62.100 -0.140 0.000 0.988 379 T CB 1.237 70.119 68.868 0.022 0.000 0.972 379 T HN 0.315 nan 8.240 nan 0.000 0.447 380 D N 1.178 121.631 120.400 0.089 0.000 2.363 380 D HA 0.170 4.820 4.640 0.017 0.000 0.240 380 D C 0.574 177.024 176.300 0.249 0.000 1.236 380 D CA -0.320 53.824 54.000 0.241 0.000 0.927 380 D CB 0.917 41.929 40.800 0.354 0.000 1.150 380 D HN 0.559 nan 8.370 nan 0.000 0.458 381 W N 1.198 122.513 121.300 0.025 0.000 1.512 381 W HA 0.070 4.740 4.660 0.017 0.000 0.415 381 W C 0.179 176.669 176.519 -0.049 0.000 0.903 381 W CA -0.521 56.803 57.345 -0.035 0.000 0.979 381 W CB -0.057 29.373 29.460 -0.049 0.000 1.824 381 W HN 0.273 nan 8.180 nan 0.000 0.609 382 N N 2.729 121.146 118.700 -0.473 0.000 2.475 382 N HA 0.000 4.751 4.740 0.017 0.000 0.267 382 N C 0.886 176.297 175.510 -0.164 0.000 1.169 382 N CA 0.028 52.739 53.050 -0.566 0.000 0.947 382 N CB 1.440 39.408 38.487 -0.865 0.000 1.061 382 N HN 0.318 nan 8.380 nan 0.000 0.466 383 L N 1.274 122.444 121.223 -0.089 0.000 2.042 383 L HA -0.149 4.201 4.340 0.017 0.000 0.210 383 L C 1.017 177.974 176.870 0.146 0.000 1.076 383 L CA 1.138 55.999 54.840 0.036 0.000 0.749 383 L CB -0.131 41.949 42.059 0.034 0.000 0.893 383 L HN 0.586 nan 8.230 nan 0.000 0.432 384 A N -0.858 121.980 122.820 0.030 0.000 2.427 384 A HA 0.707 5.037 4.320 0.017 0.000 0.298 384 A C -0.926 176.645 177.584 -0.022 0.000 1.036 384 A CA -0.514 51.538 52.037 0.026 0.000 0.701 384 A CB 1.375 20.380 19.000 0.008 0.000 1.250 384 A HN 0.037 nan 8.150 nan 0.000 0.412 385 L N 1.130 122.356 121.223 0.006 0.000 2.235 385 L HA 0.546 4.896 4.340 0.017 0.000 0.260 385 L C 0.146 177.041 176.870 0.041 0.000 1.025 385 L CA -1.227 53.627 54.840 0.024 0.000 0.836 385 L CB 1.944 44.027 42.059 0.040 0.000 1.395 385 L HN 0.955 nan 8.230 nan 0.000 0.443 386 N N -0.988 117.738 118.700 0.044 0.000 2.478 386 N HA 0.368 5.118 4.740 0.017 0.000 0.275 386 N C -2.467 173.033 175.510 -0.017 0.000 1.221 386 N CA -1.825 51.238 53.050 0.022 0.000 0.979 386 N CB -0.050 38.446 38.487 0.016 0.000 1.202 386 N HN 0.127 nan 8.380 nan 0.000 0.564 387 P HA -0.079 nan 4.420 nan 0.000 0.228 387 P C 0.585 177.809 177.300 -0.126 0.000 1.151 387 P CA 1.029 64.092 63.100 -0.061 0.000 0.770 387 P CB 0.189 31.865 31.700 -0.040 0.000 0.786 388 E N -0.711 119.370 120.200 -0.198 0.000 2.358 388 E HA 0.030 4.391 4.350 0.017 0.000 0.195 388 E C 0.967 177.275 176.600 -0.486 0.000 1.010 388 E CA 0.610 56.760 56.400 -0.417 0.000 0.856 388 E CB -0.411 28.919 29.700 -0.617 0.000 0.795 388 E HN 0.145 nan 8.360 nan 0.000 0.504 389 G N -0.132 108.553 108.800 -0.190 0.000 2.130 389 G HA2 -0.187 3.783 3.960 0.017 0.000 0.216 389 G HA3 -0.187 3.783 3.960 0.017 0.000 0.216 389 G C 0.173 175.284 174.900 0.352 0.000 0.999 389 G CA 0.036 45.177 45.100 0.068 0.000 0.686 389 G HN 0.566 nan 8.290 nan 0.000 0.515 390 G N -0.698 108.215 108.800 0.189 0.000 3.243 390 G HA2 0.879 4.850 3.960 0.017 0.000 0.248 390 G HA3 0.879 4.850 3.960 0.017 0.000 0.248 390 G C -2.880 172.174 174.900 0.257 0.000 1.267 390 G CA -0.474 44.870 45.100 0.407 0.000 0.906 390 G HN 0.241 nan 8.290 nan 0.000 0.592 391 P HA 0.199 nan 4.420 nan 0.000 0.274 391 P C -1.106 176.308 177.300 0.189 0.000 1.237 391 P CA -0.173 63.077 63.100 0.250 0.000 0.793 391 P CB 1.372 33.171 31.700 0.165 0.000 0.977 392 N N 1.707 120.442 118.700 0.059 0.000 2.493 392 N HA 0.059 4.810 4.740 0.017 0.000 0.279 392 N C 0.334 175.663 175.510 -0.301 0.000 1.082 392 N CA -0.669 52.160 53.050 -0.369 0.000 0.963 392 N CB 0.921 38.809 38.487 -0.998 0.000 1.627 392 N HN 0.552 nan 8.380 nan 0.000 0.499 393 W N 3.818 124.934 121.300 -0.307 0.000 3.003 393 W HA 0.175 4.846 4.660 0.017 0.000 0.257 393 W C 0.355 176.759 176.519 -0.192 0.000 1.308 393 W CA 0.350 57.587 57.345 -0.179 0.000 1.529 393 W CB -0.681 28.714 29.460 -0.107 0.000 1.115 393 W HN 0.248 nan 8.180 nan 0.000 0.659 394 V N -0.507 118.741 119.914 -1.109 0.000 3.342 394 V HA 0.396 4.527 4.120 0.017 0.000 0.322 394 V C 0.952 176.634 176.094 -0.686 0.000 1.370 394 V CA -0.631 61.096 62.300 -0.956 0.000 1.170 394 V CB -1.056 30.145 31.823 -1.036 0.000 1.101 394 V HN 0.162 nan 8.190 nan 0.000 0.442 395 R N 0.796 120.840 120.500 -0.760 0.000 3.405 395 R HA -0.213 4.138 4.340 0.017 0.000 0.258 395 R C 0.446 176.049 176.300 -1.162 0.000 1.030 395 R CA 0.933 56.340 56.100 -1.155 0.000 0.691 395 R CB -2.110 27.816 30.300 -0.624 0.000 1.093 395 R HN 0.671 nan 8.270 nan 0.000 0.448 396 N N 0.965 119.063 118.700 -1.004 0.000 2.597 396 N HA 0.091 4.841 4.740 0.017 0.000 0.269 396 N C -0.367 174.922 175.510 -0.368 0.000 1.204 396 N CA -0.189 52.492 53.050 -0.614 0.000 0.947 396 N CB 0.069 38.211 38.487 -0.576 0.000 1.258 396 N HN 0.205 nan 8.380 nan 0.000 0.508 397 F N -0.134 119.758 119.950 -0.097 0.000 2.589 397 F HA 0.130 4.667 4.527 0.018 0.000 0.352 397 F C 1.204 177.107 175.800 0.172 0.000 1.168 397 F CA -0.194 57.842 58.000 0.060 0.000 1.353 397 F CB 0.390 39.410 39.000 0.033 0.000 1.116 397 F HN -0.090 nan 8.300 nan 0.000 0.608 398 V N -1.673 118.535 119.914 0.489 0.000 3.282 398 V HA 0.417 4.548 4.120 0.017 0.000 0.295 398 V C -1.085 175.157 176.094 0.246 0.000 1.451 398 V CA -1.208 61.296 62.300 0.339 0.000 1.062 398 V CB 1.618 33.686 31.823 0.408 0.000 1.128 398 V HN 0.601 nan 8.190 nan 0.000 0.456 399 D N 0.445 120.953 120.400 0.180 0.000 2.377 399 D HA 0.665 5.315 4.640 0.017 0.000 0.245 399 D C -0.353 176.028 176.300 0.134 0.000 1.196 399 D CA 0.561 54.635 54.000 0.123 0.000 0.962 399 D CB 1.787 42.646 40.800 0.098 0.000 1.127 399 D HN 0.974 nan 8.370 nan 0.000 0.471 400 S N -0.394 115.366 115.700 0.100 0.000 2.533 400 S HA 0.387 4.868 4.470 0.017 0.000 0.271 400 S C -2.245 172.420 174.600 0.108 0.000 1.143 400 S CA -1.172 57.090 58.200 0.103 0.000 0.891 400 S CB 1.726 64.954 63.200 0.047 0.000 1.105 400 S HN 0.069 nan 8.310 nan 0.000 0.468 401 P HA 0.043 nan 4.420 nan 0.000 0.216 401 P C -0.252 177.120 177.300 0.120 0.000 1.150 401 P CA 1.285 64.481 63.100 0.159 0.000 0.843 401 P CB 0.052 31.943 31.700 0.319 0.000 0.787 402 I N -0.424 120.219 120.570 0.122 0.000 2.436 402 I HA 0.226 4.406 4.170 0.017 0.000 0.289 402 I C -0.358 175.805 176.117 0.076 0.000 1.010 402 I CA -0.947 60.379 61.300 0.044 0.000 1.098 402 I CB 1.909 39.870 38.000 -0.065 0.000 1.266 402 I HN -0.281 nan 8.210 nan 0.000 0.434 403 I N 7.079 127.720 120.570 0.118 0.000 2.404 403 I HA 0.404 4.584 4.170 0.017 0.000 0.293 403 I C -0.111 176.105 176.117 0.165 0.000 0.992 403 I CA -0.825 60.552 61.300 0.128 0.000 1.149 403 I CB 1.780 39.854 38.000 0.123 0.000 1.315 403 I HN 0.115 nan 8.210 nan 0.000 0.446 404 V N 5.097 125.075 119.914 0.107 0.000 2.417 404 V HA 0.341 4.472 4.120 0.017 0.000 0.291 404 V C -0.350 175.790 176.094 0.076 0.000 1.024 404 V CA -0.565 61.786 62.300 0.085 0.000 0.861 404 V CB 2.049 33.899 31.823 0.044 0.000 0.985 404 V HN 0.612 nan 8.190 nan 0.000 0.436 405 D N 3.992 124.422 120.400 0.049 0.000 2.460 405 D HA 0.423 5.074 4.640 0.017 0.000 0.232 405 D C 0.698 177.022 176.300 0.040 0.000 1.079 405 D CA -0.247 53.796 54.000 0.071 0.000 0.864 405 D CB 1.512 42.402 40.800 0.150 0.000 1.048 405 D HN 0.432 nan 8.370 nan 0.000 0.523 406 I N 1.712 122.308 120.570 0.043 0.000 2.617 406 I HA -0.159 4.021 4.170 0.017 0.000 0.256 406 I C 2.322 178.459 176.117 0.033 0.000 1.167 406 I CA 0.847 62.169 61.300 0.035 0.000 1.469 406 I CB 0.069 38.089 38.000 0.033 0.000 1.098 406 I HN 0.426 nan 8.210 nan 0.000 0.436 407 T N -1.805 112.773 114.554 0.040 0.000 2.977 407 T HA -0.110 4.250 4.350 0.017 0.000 0.271 407 T C 1.505 176.226 174.700 0.036 0.000 1.105 407 T CA 0.996 63.119 62.100 0.038 0.000 1.116 407 T CB -0.163 68.732 68.868 0.044 0.000 0.878 407 T HN 0.328 nan 8.240 nan 0.000 0.509 408 K N 0.360 120.781 120.400 0.034 0.000 2.438 408 K HA 0.166 4.497 4.320 0.017 0.000 0.206 408 K C -0.178 176.423 176.600 0.002 0.000 1.081 408 K CA 0.062 56.363 56.287 0.024 0.000 1.053 408 K CB 0.459 32.983 32.500 0.041 0.000 0.908 408 K HN 0.209 nan 8.250 nan 0.000 0.556 409 D N 1.945 122.350 120.400 0.009 0.000 2.890 409 D HA -0.160 4.491 4.640 0.017 0.000 0.226 409 D C -1.389 174.900 176.300 -0.019 0.000 1.207 409 D CA 1.117 55.124 54.000 0.011 0.000 0.764 409 D CB -0.548 40.262 40.800 0.017 0.000 0.948 409 D HN 0.065 nan 8.370 nan 0.000 0.404 410 T N 1.418 115.939 114.554 -0.055 0.000 3.097 410 T HA 0.552 4.913 4.350 0.017 0.000 0.332 410 T C -0.880 173.674 174.700 -0.244 0.000 1.269 410 T CA -0.721 61.245 62.100 -0.224 0.000 1.076 410 T CB 0.558 69.249 68.868 -0.295 0.000 1.209 410 T HN 0.227 nan 8.240 nan 0.000 0.474 411 F N 1.081 120.804 119.950 -0.379 0.000 2.561 411 F HA 0.863 5.401 4.527 0.017 0.000 0.321 411 F C -1.605 173.945 175.800 -0.418 0.000 1.065 411 F CA -1.421 56.347 58.000 -0.386 0.000 0.934 411 F CB 1.116 39.992 39.000 -0.208 0.000 1.215 411 F HN 0.473 nan 8.300 nan 0.000 0.471 412 Y N 1.482 121.841 120.300 0.099 0.000 2.328 412 Y HA 0.416 4.977 4.550 0.017 0.000 0.333 412 Y C -0.326 175.572 175.900 -0.003 0.000 0.958 412 Y CA -1.098 57.009 58.100 0.012 0.000 1.167 412 Y CB 1.805 40.280 38.460 0.026 0.000 1.151 412 Y HN 0.438 nan 8.280 nan 0.000 0.470 413 K N 4.608 125.053 120.400 0.075 0.000 2.276 413 K HA 0.244 4.575 4.320 0.017 0.000 0.285 413 K C -0.381 176.316 176.600 0.161 0.000 1.062 413 K CA -0.528 55.696 56.287 -0.104 0.000 0.918 413 K CB 1.001 33.223 32.500 -0.463 0.000 1.055 413 K HN 0.646 nan 8.250 nan 0.000 0.477 414 Q N 2.847 122.736 119.800 0.148 0.000 2.221 414 Q HA 0.139 4.489 4.340 0.017 0.000 0.242 414 Q C -1.695 174.541 176.000 0.393 0.000 0.940 414 Q CA -2.042 53.903 55.803 0.236 0.000 0.896 414 Q CB 0.712 29.525 28.738 0.126 0.000 1.226 414 Q HN 0.254 nan 8.270 nan 0.000 0.463 415 P HA -0.266 nan 4.420 nan 0.000 0.220 415 P C 1.217 178.700 177.300 0.305 0.000 1.155 415 P CA 1.908 65.286 63.100 0.462 0.000 0.880 415 P CB 0.028 31.889 31.700 0.267 0.000 0.790 416 M N -3.009 116.630 119.600 0.065 0.000 2.144 416 M HA -0.191 4.300 4.480 0.017 0.000 0.260 416 M C 2.106 178.364 176.300 -0.070 0.000 1.067 416 M CA 1.764 56.959 55.300 -0.173 0.000 1.095 416 M CB -0.819 31.556 32.600 -0.375 0.000 1.365 416 M HN -0.112 nan 8.290 nan 0.000 0.406 417 F N 0.093 119.967 119.950 -0.127 0.000 2.102 417 F HA -0.252 4.285 4.527 0.016 0.000 0.298 417 F C 1.822 177.481 175.800 -0.235 0.000 1.105 417 F CA 1.648 59.503 58.000 -0.242 0.000 1.239 417 F CB -0.410 38.307 39.000 -0.472 0.000 0.991 417 F HN 0.020 nan 8.300 nan 0.000 0.474 418 Y N -0.910 119.530 120.300 0.233 0.000 2.263 418 Y HA -0.168 4.395 4.550 0.021 0.000 0.292 418 Y C 2.804 178.798 175.900 0.158 0.000 1.130 418 Y CA 1.622 59.823 58.100 0.168 0.000 1.179 418 Y CB -0.972 37.690 38.460 0.338 0.000 0.998 418 Y HN 0.119 nan 8.280 nan 0.000 0.532 419 H N -0.200 118.998 119.070 0.213 0.000 2.387 419 H HA -0.176 4.391 4.556 0.017 0.000 0.299 419 H C 2.191 177.617 175.328 0.164 0.000 1.099 419 H CA 1.933 58.057 56.048 0.127 0.000 1.315 419 H CB -0.223 29.514 29.762 -0.042 0.000 1.380 419 H HN 0.342 nan 8.280 nan 0.000 0.513 420 L N -0.417 120.865 121.223 0.098 0.000 2.005 420 L HA -0.071 4.280 4.340 0.017 0.000 0.207 420 L C 2.950 179.810 176.870 -0.017 0.000 1.072 420 L CA 1.148 56.008 54.840 0.034 0.000 0.744 420 L CB -0.694 41.350 42.059 -0.026 0.000 0.895 420 L HN 0.269 nan 8.230 nan 0.000 0.433 421 G N -1.263 107.418 108.800 -0.199 0.000 2.547 421 G HA2 -0.335 3.635 3.960 0.017 0.000 0.221 421 G HA3 -0.335 3.635 3.960 0.017 0.000 0.221 421 G C 1.392 176.124 174.900 -0.280 0.000 1.140 421 G CA 1.015 45.918 45.100 -0.329 0.000 0.760 421 G HN 0.466 nan 8.290 nan 0.000 0.583 422 H N -0.823 118.159 119.070 -0.147 0.000 2.492 422 H HA -0.058 4.508 4.556 0.016 0.000 0.296 422 H C 2.005 177.098 175.328 -0.391 0.000 1.095 422 H CA 1.405 57.329 56.048 -0.206 0.000 1.281 422 H CB 0.002 29.531 29.762 -0.388 0.000 1.374 422 H HN 0.520 nan 8.280 nan 0.000 0.545 423 F N -0.235 119.579 119.950 -0.226 0.000 2.482 423 F HA -0.072 4.467 4.527 0.020 0.000 0.278 423 F C 2.844 178.194 175.800 -0.749 0.000 0.969 423 F CA 0.602 58.308 58.000 -0.491 0.000 1.223 423 F CB -0.681 37.850 39.000 -0.783 0.000 1.140 423 F HN -0.010 nan 8.300 nan 0.000 0.672 424 S N 0.643 115.919 115.700 -0.706 0.000 2.392 424 S HA -0.322 4.158 4.470 0.017 0.000 0.232 424 S C 1.938 176.304 174.600 -0.389 0.000 1.041 424 S CA 1.856 59.716 58.200 -0.566 0.000 1.026 424 S CB -0.735 62.370 63.200 -0.160 0.000 0.845 424 S HN 0.404 nan 8.310 nan 0.000 0.465 425 K N 0.034 120.057 120.400 -0.629 0.000 2.296 425 K HA 0.127 4.457 4.320 0.017 0.000 0.200 425 K C 0.370 176.373 176.600 -0.995 0.000 1.048 425 K CA 0.867 56.566 56.287 -0.980 0.000 0.966 425 K CB -0.085 31.420 32.500 -1.658 0.000 0.754 425 K HN 0.577 nan 8.250 nan 0.000 0.466 426 F N 0.222 120.011 119.950 -0.269 0.000 2.735 426 F HA 0.337 4.876 4.527 0.021 0.000 0.308 426 F C -0.143 175.586 175.800 -0.118 0.000 1.112 426 F CA -0.677 57.219 58.000 -0.174 0.000 1.235 426 F CB 0.983 39.858 39.000 -0.209 0.000 1.027 426 F HN -0.175 nan 8.300 nan 0.000 0.528 427 I N 2.735 123.281 120.570 -0.040 0.000 2.714 427 I HA 0.249 4.429 4.170 0.017 0.000 0.276 427 I C -2.625 173.492 176.117 0.000 0.000 1.196 427 I CA -1.731 59.565 61.300 -0.005 0.000 1.068 427 I CB 0.721 38.837 38.000 0.193 0.000 1.291 427 I HN -0.218 nan 8.210 nan 0.000 0.530 428 P HA 0.025 nan 4.420 nan 0.000 0.272 428 P C -0.047 177.231 177.300 -0.036 0.000 1.230 428 P CA -0.070 62.977 63.100 -0.089 0.000 0.788 428 P CB 0.845 32.459 31.700 -0.142 0.000 0.949 429 E N 0.370 120.558 120.200 -0.020 0.000 2.465 429 E HA 0.193 4.553 4.350 0.017 0.000 0.260 429 E C 0.871 177.454 176.600 -0.028 0.000 0.980 429 E CA 0.746 57.126 56.400 -0.033 0.000 0.927 429 E CB -0.701 28.963 29.700 -0.061 0.000 0.934 429 E HN 0.777 nan 8.360 nan 0.000 0.459 430 G N 3.078 111.870 108.800 -0.014 0.000 2.184 430 G HA2 -0.222 3.748 3.960 0.017 0.000 0.206 430 G HA3 -0.222 3.748 3.960 0.017 0.000 0.206 430 G C 0.118 175.029 174.900 0.019 0.000 0.995 430 G CA 0.042 45.144 45.100 0.004 0.000 0.651 430 G HN 0.583 nan 8.290 nan 0.000 0.511 431 S N -0.231 115.479 115.700 0.016 0.000 2.584 431 S HA 0.506 4.986 4.470 0.017 0.000 0.270 431 S C 0.148 174.790 174.600 0.071 0.000 1.346 431 S CA 0.432 58.657 58.200 0.041 0.000 1.018 431 S CB 1.641 64.860 63.200 0.032 0.000 0.899 431 S HN 0.682 nan 8.310 nan 0.000 0.542 432 Q N 1.171 121.024 119.800 0.088 0.000 2.290 432 Q HA 0.329 4.680 4.340 0.017 0.000 0.269 432 Q C -0.617 175.458 176.000 0.126 0.000 1.016 432 Q CA -0.614 55.249 55.803 0.100 0.000 0.754 432 Q CB 1.061 29.845 28.738 0.076 0.000 1.247 432 Q HN 0.613 nan 8.270 nan 0.000 0.451 433 R N 2.717 123.313 120.500 0.159 0.000 2.570 433 R HA 0.261 4.611 4.340 0.017 0.000 0.277 433 R C -0.424 176.044 176.300 0.281 0.000 1.039 433 R CA 0.217 56.428 56.100 0.185 0.000 1.065 433 R CB 0.345 30.736 30.300 0.151 0.000 0.964 433 R HN 0.533 nan 8.270 nan 0.000 0.428 434 V N 1.129 121.186 119.914 0.239 0.000 3.158 434 V HA 0.753 4.883 4.120 0.017 0.000 0.315 434 V C 0.412 176.686 176.094 0.301 0.000 1.148 434 V CA -0.737 61.725 62.300 0.270 0.000 1.042 434 V CB 1.351 33.245 31.823 0.118 0.000 1.101 434 V HN 0.834 nan 8.190 nan 0.000 0.448 435 G N -0.054 108.930 108.800 0.308 0.000 2.594 435 G HA2 0.529 4.499 3.960 0.017 0.000 0.243 435 G HA3 0.529 4.499 3.960 0.017 0.000 0.243 435 G C -1.074 173.900 174.900 0.123 0.000 1.229 435 G CA -0.153 45.102 45.100 0.258 0.000 0.843 435 G HN 1.214 nan 8.290 nan 0.000 0.578 436 L N 1.909 123.179 121.223 0.077 0.000 2.680 436 L HA 0.354 4.704 4.340 0.017 0.000 0.260 436 L C -0.118 176.768 176.870 0.027 0.000 0.975 436 L CA -0.712 54.157 54.840 0.048 0.000 0.920 436 L CB 1.608 43.694 42.059 0.045 0.000 1.234 436 L HN 0.656 nan 8.230 nan 0.000 0.429 437 V N 2.225 122.154 119.914 0.026 0.000 2.567 437 V HA 0.991 5.122 4.120 0.017 0.000 0.289 437 V C 0.583 176.683 176.094 0.010 0.000 1.049 437 V CA 0.061 62.372 62.300 0.018 0.000 0.969 437 V CB 1.247 33.085 31.823 0.025 0.000 0.995 437 V HN 0.924 nan 8.190 nan 0.000 0.471 438 A N 3.693 126.520 122.820 0.010 0.000 2.286 438 A HA 0.637 4.968 4.320 0.017 0.000 0.286 438 A C 1.167 178.760 177.584 0.014 0.000 1.097 438 A CA 0.016 52.058 52.037 0.008 0.000 0.821 438 A CB 1.051 20.058 19.000 0.011 0.000 1.076 438 A HN 1.809 nan 8.150 nan 0.000 0.490 439 S N -0.460 115.250 115.700 0.016 0.000 2.593 439 S HA 0.268 4.748 4.470 0.017 0.000 0.217 439 S C 0.267 174.883 174.600 0.026 0.000 0.966 439 S CA 0.428 58.643 58.200 0.026 0.000 0.914 439 S CB -0.616 62.606 63.200 0.037 0.000 0.776 439 S HN 1.009 nan 8.310 nan 0.000 0.523 440 Q N -0.916 118.897 119.800 0.022 0.000 2.849 440 Q HA 0.409 4.759 4.340 0.017 0.000 0.267 440 Q C -1.877 174.137 176.000 0.022 0.000 0.957 440 Q CA -1.173 54.644 55.803 0.023 0.000 0.856 440 Q CB 0.234 28.985 28.738 0.022 0.000 1.740 440 Q HN -0.098 nan 8.270 nan 0.000 0.441 441 K N 1.527 121.941 120.400 0.024 0.000 2.559 441 K HA 0.240 4.570 4.320 0.017 0.000 0.279 441 K C -0.566 176.048 176.600 0.024 0.000 0.967 441 K CA 1.674 57.977 56.287 0.027 0.000 1.000 441 K CB 0.069 32.585 32.500 0.028 0.000 0.890 441 K HN 0.845 nan 8.250 nan 0.000 0.501 442 N N -1.172 117.545 118.700 0.028 0.000 4.107 442 N HA 0.075 4.825 4.740 0.017 0.000 0.213 442 N C -1.315 174.215 175.510 0.035 0.000 1.216 442 N CA -0.701 52.365 53.050 0.025 0.000 0.925 442 N CB 0.676 39.174 38.487 0.019 0.000 1.541 442 N HN 0.268 nan 8.380 nan 0.000 0.524 443 D N 0.279 120.697 120.400 0.031 0.000 2.336 443 D HA 0.134 4.784 4.640 0.017 0.000 0.229 443 D C 0.036 176.371 176.300 0.058 0.000 1.061 443 D CA 0.439 54.464 54.000 0.043 0.000 0.875 443 D CB 0.128 40.944 40.800 0.027 0.000 0.904 443 D HN 0.365 nan 8.370 nan 0.000 0.525 444 L N 0.873 122.127 121.223 0.051 0.000 2.379 444 L HA 0.267 4.617 4.340 0.017 0.000 0.269 444 L C 0.365 177.285 176.870 0.083 0.000 1.084 444 L CA -0.361 54.516 54.840 0.062 0.000 0.802 444 L CB 1.156 43.237 42.059 0.037 0.000 1.175 444 L HN -0.280 nan 8.230 nan 0.000 0.448 445 D N 2.020 122.483 120.400 0.104 0.000 2.303 445 D HA 0.581 5.231 4.640 0.017 0.000 0.236 445 D C -0.557 175.795 176.300 0.085 0.000 1.068 445 D CA -0.005 54.056 54.000 0.100 0.000 0.830 445 D CB 2.361 43.243 40.800 0.137 0.000 1.109 445 D HN 0.589 nan 8.370 nan 0.000 0.496 446 A N 1.722 124.581 122.820 0.065 0.000 2.479 446 A HA 0.790 5.120 4.320 0.017 0.000 0.296 446 A C -1.217 176.405 177.584 0.065 0.000 1.121 446 A CA -0.790 51.289 52.037 0.070 0.000 0.743 446 A CB 2.311 21.345 19.000 0.056 0.000 1.323 446 A HN 0.354 nan 8.150 nan 0.000 0.415 447 V N -0.413 119.553 119.914 0.087 0.000 3.000 447 V HA 0.756 4.886 4.120 0.017 0.000 0.300 447 V C -0.965 175.187 176.094 0.097 0.000 1.251 447 V CA 0.274 62.623 62.300 0.081 0.000 0.972 447 V CB 1.852 33.738 31.823 0.106 0.000 1.065 447 V HN 2.104 nan 8.190 nan 0.000 0.431 448 A N 6.216 129.086 122.820 0.085 0.000 2.371 448 A HA 1.009 5.340 4.320 0.017 0.000 0.311 448 A C -1.697 175.942 177.584 0.092 0.000 1.068 448 A CA -0.519 51.569 52.037 0.086 0.000 0.744 448 A CB 1.565 20.617 19.000 0.086 0.000 1.239 448 A HN 0.973 nan 8.150 nan 0.000 0.435 449 L N 1.146 122.417 121.223 0.080 0.000 2.415 449 L HA 0.631 4.982 4.340 0.017 0.000 0.256 449 L C -0.287 176.629 176.870 0.076 0.000 1.010 449 L CA -0.143 54.758 54.840 0.101 0.000 0.826 449 L CB 2.037 44.178 42.059 0.137 0.000 1.405 449 L HN 0.752 nan 8.230 nan 0.000 0.410 450 M N 0.924 120.575 119.600 0.085 0.000 2.336 450 M HA 0.442 4.932 4.480 0.017 0.000 0.342 450 M C -0.381 176.025 176.300 0.177 0.000 1.128 450 M CA -0.481 54.861 55.300 0.070 0.000 1.016 450 M CB 1.508 34.121 32.600 0.021 0.000 1.665 450 M HN 0.582 nan 8.290 nan 0.000 0.445 451 H N 2.291 121.344 119.070 -0.028 0.000 2.660 451 H HA 0.064 4.631 4.556 0.017 0.000 0.374 451 H C -1.628 173.688 175.328 -0.020 0.000 1.291 451 H CA -1.485 54.558 56.048 -0.008 0.000 1.437 451 H CB 0.240 29.991 29.762 -0.018 0.000 1.509 451 H HN 0.437 nan 8.280 nan 0.000 0.614 452 P HA -0.170 nan 4.420 nan 0.000 0.218 452 P C 0.897 178.213 177.300 0.028 0.000 1.148 452 P CA 1.562 64.691 63.100 0.047 0.000 0.822 452 P CB 0.040 31.754 31.700 0.024 0.000 0.784 453 D N -1.805 118.610 120.400 0.024 0.000 2.348 453 D HA 0.012 4.663 4.640 0.017 0.000 0.216 453 D C 1.444 177.708 176.300 -0.059 0.000 0.970 453 D CA 1.138 55.115 54.000 -0.039 0.000 0.889 453 D CB -0.856 39.886 40.800 -0.097 0.000 0.912 453 D HN 0.244 nan 8.370 nan 0.000 0.524 454 G N -0.537 108.240 108.800 -0.039 0.000 2.201 454 G HA2 -0.222 3.748 3.960 0.017 0.000 0.212 454 G HA3 -0.222 3.748 3.960 0.017 0.000 0.212 454 G C 0.385 175.218 174.900 -0.111 0.000 0.994 454 G CA 0.282 45.349 45.100 -0.054 0.000 0.644 454 G HN 0.836 nan 8.290 nan 0.000 0.508 455 S N -0.022 115.558 115.700 -0.199 0.000 2.707 455 S HA 0.864 5.345 4.470 0.017 0.000 0.276 455 S C 0.384 174.723 174.600 -0.436 0.000 1.179 455 S CA 0.466 58.478 58.200 -0.313 0.000 0.992 455 S CB 2.086 65.076 63.200 -0.351 0.000 1.030 455 S HN 1.876 nan 8.310 nan 0.000 0.554 456 A N 0.191 122.611 122.820 -0.667 0.000 2.312 456 A HA 0.747 5.077 4.320 0.017 0.000 0.326 456 A C -0.529 176.609 177.584 -0.744 0.000 1.172 456 A CA -0.819 50.691 52.037 -0.878 0.000 0.821 456 A CB 0.976 18.954 19.000 -1.703 0.000 1.166 456 A HN 1.454 nan 8.150 nan 0.000 0.493 457 V N 3.225 122.908 119.914 -0.386 0.000 2.623 457 V HA 0.676 4.807 4.120 0.017 0.000 0.304 457 V C -1.382 174.691 176.094 -0.036 0.000 1.054 457 V CA -0.339 61.883 62.300 -0.130 0.000 0.882 457 V CB 1.842 33.767 31.823 0.171 0.000 1.002 457 V HN 0.807 nan 8.190 nan 0.000 0.424 458 V N 6.710 126.676 119.914 0.086 0.000 2.577 458 V HA 0.538 4.669 4.120 0.017 0.000 0.303 458 V C -0.430 175.771 176.094 0.179 0.000 1.042 458 V CA -0.638 61.763 62.300 0.169 0.000 0.872 458 V CB 2.060 34.050 31.823 0.278 0.000 0.998 458 V HN 0.701 nan 8.190 nan 0.000 0.423 459 V N 5.277 125.245 119.914 0.090 0.000 2.427 459 V HA 0.561 4.691 4.120 0.017 0.000 0.286 459 V C -0.249 175.889 176.094 0.073 0.000 1.034 459 V CA -0.511 61.785 62.300 -0.006 0.000 0.893 459 V CB 1.814 33.477 31.823 -0.266 0.000 0.982 459 V HN 0.613 nan 8.190 nan 0.000 0.452 460 V N 6.252 126.226 119.914 0.099 0.000 2.483 460 V HA 0.523 4.653 4.120 0.017 0.000 0.297 460 V C -0.571 175.559 176.094 0.061 0.000 1.027 460 V CA -0.531 61.837 62.300 0.114 0.000 0.855 460 V CB 1.671 33.614 31.823 0.199 0.000 0.995 460 V HN 0.696 nan 8.190 nan 0.000 0.424 461 L N 4.551 125.818 121.223 0.073 0.000 2.346 461 L HA 0.740 5.091 4.340 0.017 0.000 0.276 461 L C -0.635 176.301 176.870 0.109 0.000 1.006 461 L CA -0.031 54.866 54.840 0.095 0.000 0.817 461 L CB 2.011 44.161 42.059 0.151 0.000 1.272 461 L HN 0.596 nan 8.230 nan 0.000 0.421 462 N N 3.301 122.080 118.700 0.131 0.000 2.483 462 N HA 0.402 5.153 4.740 0.017 0.000 0.267 462 N C -0.165 175.467 175.510 0.204 0.000 0.998 462 N CA -0.312 52.806 53.050 0.114 0.000 0.918 462 N CB 1.286 39.794 38.487 0.035 0.000 1.215 462 N HN 0.705 nan 8.380 nan 0.000 0.500 463 R N 0.516 121.126 120.500 0.184 0.000 2.362 463 R HA 0.144 4.495 4.340 0.017 0.000 0.227 463 R C 0.460 176.870 176.300 0.184 0.000 0.905 463 R CA -0.114 56.142 56.100 0.260 0.000 1.067 463 R CB 0.249 30.663 30.300 0.190 0.000 1.078 463 R HN 0.568 nan 8.270 nan 0.000 0.516 464 S N -0.579 115.117 115.700 -0.007 0.000 2.672 464 S HA 0.110 4.591 4.470 0.017 0.000 0.276 464 S C 1.194 175.444 174.600 -0.582 0.000 1.207 464 S CA -0.477 57.631 58.200 -0.153 0.000 1.002 464 S CB 1.837 64.984 63.200 -0.089 0.000 0.998 464 S HN 0.126 nan 8.310 nan 0.000 0.542 465 S N -0.133 115.213 115.700 -0.591 0.000 2.527 465 S HA 0.094 4.574 4.470 0.017 0.000 0.222 465 S C 0.260 174.635 174.600 -0.374 0.000 0.985 465 S CA -0.238 57.499 58.200 -0.771 0.000 0.921 465 S CB -0.778 62.245 63.200 -0.295 0.000 0.772 465 S HN 0.862 nan 8.310 nan 0.000 0.529 466 K N 1.446 121.702 120.400 -0.240 0.000 2.182 466 K HA 0.504 4.835 4.320 0.017 0.000 0.262 466 K C -1.535 175.001 176.600 -0.108 0.000 0.957 466 K CA -0.852 55.356 56.287 -0.131 0.000 0.842 466 K CB 0.631 33.082 32.500 -0.081 0.000 1.099 466 K HN -0.169 nan 8.250 nan 0.000 0.438 467 D N 2.056 122.410 120.400 -0.077 0.000 2.487 467 D HA 0.011 4.662 4.640 0.017 0.000 0.243 467 D C -0.393 175.880 176.300 -0.045 0.000 1.154 467 D CA -0.043 53.923 54.000 -0.056 0.000 0.876 467 D CB 0.792 41.571 40.800 -0.034 0.000 1.161 467 D HN 0.216 nan 8.370 nan 0.000 0.478 468 V N 5.354 125.241 119.914 -0.046 0.000 2.347 468 V HA 0.254 4.384 4.120 0.017 0.000 0.280 468 V C -2.094 173.983 176.094 -0.030 0.000 1.021 468 V CA -1.634 60.646 62.300 -0.034 0.000 0.847 468 V CB 1.604 33.407 31.823 -0.032 0.000 0.990 468 V HN 0.399 nan 8.190 nan 0.000 0.444 469 P HA 0.527 nan 4.420 nan 0.000 0.279 469 P C -0.873 176.410 177.300 -0.027 0.000 1.239 469 P CA -0.204 62.887 63.100 -0.016 0.000 0.789 469 P CB 0.941 32.640 31.700 -0.002 0.000 0.933 470 L N -0.782 120.410 121.223 -0.052 0.000 2.775 470 L HA 0.804 5.154 4.340 0.017 0.000 0.263 470 L C -1.487 175.289 176.870 -0.156 0.000 1.017 470 L CA -0.606 54.182 54.840 -0.087 0.000 0.891 470 L CB 2.003 44.007 42.059 -0.092 0.000 1.482 470 L HN 0.139 nan 8.230 nan 0.000 0.410 471 T N 1.644 116.078 114.554 -0.200 0.000 2.893 471 T HA 0.693 5.054 4.350 0.017 0.000 0.293 471 T C -0.645 173.884 174.700 -0.286 0.000 1.027 471 T CA -0.277 61.651 62.100 -0.286 0.000 0.988 471 T CB 1.752 70.357 68.868 -0.438 0.000 1.043 471 T HN 0.529 nan 8.240 nan 0.000 0.461 472 I N 2.419 122.771 120.570 -0.364 0.000 2.389 472 I HA 0.425 4.606 4.170 0.017 0.000 0.288 472 I C 0.071 175.930 176.117 -0.430 0.000 0.999 472 I CA -0.792 60.295 61.300 -0.355 0.000 1.129 472 I CB 1.624 39.372 38.000 -0.421 0.000 1.288 472 I HN 0.344 nan 8.210 nan 0.000 0.444 473 K N 5.173 125.325 120.400 -0.414 0.000 2.183 473 K HA 0.291 4.622 4.320 0.017 0.000 0.274 473 K C -1.143 175.230 176.600 -0.379 0.000 1.009 473 K CA -0.424 55.467 56.287 -0.659 0.000 0.888 473 K CB 1.091 33.167 32.500 -0.707 0.000 1.078 473 K HN 0.505 nan 8.250 nan 0.000 0.459 474 D N 5.938 126.120 120.400 -0.364 0.000 2.549 474 D HA 0.223 4.874 4.640 0.017 0.000 0.251 474 D C -1.846 174.376 176.300 -0.130 0.000 1.153 474 D CA -2.396 51.543 54.000 -0.102 0.000 0.861 474 D CB 1.938 42.828 40.800 0.150 0.000 1.207 474 D HN 0.298 nan 8.370 nan 0.000 0.543 475 P HA -0.051 nan 4.420 nan 0.000 0.222 475 P C 1.017 178.310 177.300 -0.010 0.000 1.147 475 P CA 0.545 63.605 63.100 -0.067 0.000 0.790 475 P CB 0.267 31.949 31.700 -0.030 0.000 0.780 476 A N 0.064 122.898 122.820 0.023 0.000 2.014 476 A HA -0.026 4.304 4.320 0.017 0.000 0.218 476 A C 2.127 179.745 177.584 0.056 0.000 1.163 476 A CA 2.147 54.214 52.037 0.049 0.000 0.652 476 A CB -0.969 18.075 19.000 0.072 0.000 0.808 476 A HN 0.243 nan 8.150 nan 0.000 0.449 477 V N -6.213 113.727 119.914 0.044 0.000 3.305 477 V HA 0.639 4.770 4.120 0.017 0.000 0.247 477 V C 1.037 177.141 176.094 0.017 0.000 1.426 477 V CA 0.996 63.325 62.300 0.049 0.000 1.162 477 V CB -0.227 31.656 31.823 0.099 0.000 0.961 477 V HN 1.468 nan 8.190 nan 0.000 0.449 478 G N 0.743 109.502 108.800 -0.068 0.000 2.217 478 G HA2 0.144 4.114 3.960 0.017 0.000 0.126 478 G HA3 0.144 4.114 3.960 0.017 0.000 0.126 478 G C -1.376 173.345 174.900 -0.298 0.000 1.293 478 G CA -0.141 44.961 45.100 0.003 0.000 1.219 478 G HN 0.423 nan 8.290 nan 0.000 0.477 479 F N 0.254 120.108 119.950 -0.161 0.000 2.547 479 F HA 0.763 5.298 4.527 0.014 0.000 0.316 479 F C -0.172 175.447 175.800 -0.302 0.000 1.121 479 F CA -0.650 57.210 58.000 -0.233 0.000 0.911 479 F CB 2.145 41.050 39.000 -0.158 0.000 1.179 479 F HN 0.311 nan 8.300 nan 0.000 0.443 480 L N 3.019 124.050 121.223 -0.319 0.000 2.262 480 L HA 0.371 4.721 4.340 0.017 0.000 0.288 480 L C -0.240 176.420 176.870 -0.350 0.000 1.035 480 L CA -0.138 54.425 54.840 -0.463 0.000 0.820 480 L CB 0.962 42.483 42.059 -0.896 0.000 1.204 480 L HN 0.522 nan 8.230 nan 0.000 0.424 481 E N 1.845 121.933 120.200 -0.188 0.000 2.194 481 E HA 0.507 4.868 4.350 0.017 0.000 0.284 481 E C -0.156 176.371 176.600 -0.121 0.000 1.035 481 E CA 0.012 56.338 56.400 -0.124 0.000 0.836 481 E CB 1.242 30.932 29.700 -0.015 0.000 1.070 481 E HN 0.520 nan 8.360 nan 0.000 0.401 482 T N 2.307 116.780 114.554 -0.134 0.000 2.671 482 T HA 0.624 4.985 4.350 0.017 0.000 0.300 482 T C -1.577 173.121 174.700 -0.003 0.000 1.238 482 T CA -0.559 61.513 62.100 -0.047 0.000 1.020 482 T CB 0.717 69.516 68.868 -0.116 0.000 1.503 482 T HN 0.301 nan 8.240 nan 0.000 0.497 483 I N 1.505 122.119 120.570 0.073 0.000 2.545 483 I HA 0.455 4.636 4.170 0.017 0.000 0.292 483 I C -0.249 175.870 176.117 0.004 0.000 1.040 483 I CA -0.680 60.641 61.300 0.034 0.000 1.068 483 I CB 2.294 40.318 38.000 0.039 0.000 1.251 483 I HN 0.466 nan 8.210 nan 0.000 0.424 484 S N 7.004 122.655 115.700 -0.081 0.000 2.415 484 S HA 0.438 4.919 4.470 0.017 0.000 0.313 484 S C -2.401 172.113 174.600 -0.144 0.000 1.067 484 S CA -1.497 56.578 58.200 -0.209 0.000 1.099 484 S CB 0.209 63.329 63.200 -0.134 0.000 0.991 484 S HN 0.200 nan 8.310 nan 0.000 0.491 485 P HA 0.129 nan 4.420 nan 0.000 0.267 485 P C 0.264 177.526 177.300 -0.064 0.000 1.200 485 P CA -0.058 63.005 63.100 -0.061 0.000 0.772 485 P CB 0.343 32.038 31.700 -0.008 0.000 0.855 486 G N 1.759 110.508 108.800 -0.085 0.000 2.432 486 G HA2 0.077 4.048 3.960 0.017 0.000 0.239 486 G HA3 0.077 4.048 3.960 0.017 0.000 0.239 486 G C -0.731 174.132 174.900 -0.061 0.000 1.291 486 G CA -0.223 44.772 45.100 -0.176 0.000 0.863 486 G HN 0.596 nan 8.290 nan 0.000 0.560 487 Y N -0.135 120.243 120.300 0.131 0.000 3.001 487 Y HA -0.233 4.329 4.550 0.021 0.000 0.187 487 Y C 1.133 177.220 175.900 0.312 0.000 1.462 487 Y CA 0.468 58.735 58.100 0.279 0.000 0.936 487 Y CB -1.753 36.791 38.460 0.140 0.000 1.337 487 Y HN 0.963 nan 8.280 nan 0.000 0.428 488 S N 0.287 116.254 115.700 0.444 0.000 2.651 488 S HA 0.892 5.373 4.470 0.017 0.000 0.279 488 S C -0.908 173.864 174.600 0.287 0.000 1.148 488 S CA -0.787 57.636 58.200 0.371 0.000 0.837 488 S CB 3.162 66.427 63.200 0.109 0.000 1.138 488 S HN 0.602 nan 8.310 nan 0.000 0.478 489 I N 0.745 121.417 120.570 0.170 0.000 2.534 489 I HA 0.540 4.721 4.170 0.017 0.000 0.288 489 I C -1.562 174.512 176.117 -0.073 0.000 1.077 489 I CA -0.400 60.820 61.300 -0.133 0.000 1.051 489 I CB 1.569 39.233 38.000 -0.560 0.000 1.234 489 I HN 0.905 nan 8.210 nan 0.000 0.425 490 H N 4.801 123.756 119.070 -0.192 0.000 2.538 490 H HA 0.457 5.016 4.556 0.006 0.000 0.353 490 H C -0.950 174.280 175.328 -0.165 0.000 1.109 490 H CA -0.970 54.985 56.048 -0.155 0.000 1.192 490 H CB 2.137 31.821 29.762 -0.130 0.000 1.555 490 H HN 0.477 nan 8.280 nan 0.000 0.518 491 T N 3.647 118.162 114.554 -0.065 0.000 2.779 491 T HA 0.256 4.616 4.350 0.017 0.000 0.280 491 T C -0.799 173.675 174.700 -0.377 0.000 0.987 491 T CA -0.595 61.398 62.100 -0.178 0.000 0.966 491 T CB 0.409 69.126 68.868 -0.253 0.000 0.933 491 T HN 0.317 nan 8.240 nan 0.000 0.442 492 Y N 2.445 122.764 120.300 0.033 0.000 2.360 492 Y HA 0.663 5.218 4.550 0.007 0.000 0.337 492 Y C -0.255 175.745 175.900 0.166 0.000 1.039 492 Y CA -1.177 57.021 58.100 0.164 0.000 1.109 492 Y CB 1.187 39.796 38.460 0.249 0.000 1.201 492 Y HN 0.416 nan 8.280 nan 0.000 0.458 493 L N 3.339 124.769 121.223 0.346 0.000 2.408 493 L HA 0.631 4.982 4.340 0.017 0.000 0.268 493 L C -1.327 175.805 176.870 0.436 0.000 0.986 493 L CA -0.607 54.321 54.840 0.147 0.000 0.820 493 L CB 1.646 43.582 42.059 -0.204 0.000 1.303 493 L HN 0.763 nan 8.230 nan 0.000 0.411 494 W N 0.581 121.967 121.300 0.144 0.000 3.363 494 W HA 0.711 5.384 4.660 0.021 0.000 0.306 494 W C -1.113 175.540 176.519 0.223 0.000 1.253 494 W CA -1.033 56.430 57.345 0.196 0.000 1.195 494 W CB 0.804 30.365 29.460 0.168 0.000 1.366 494 W HN 0.259 nan 8.180 nan 0.000 0.551 495 R N 1.709 122.448 120.500 0.398 0.000 2.738 495 R HA 0.300 4.650 4.340 0.017 0.000 0.268 495 R C 0.655 177.096 176.300 0.235 0.000 1.062 495 R CA -0.252 55.965 56.100 0.195 0.000 1.158 495 R CB 0.780 31.182 30.300 0.169 0.000 1.046 495 R HN 0.718 nan 8.270 nan 0.000 0.493 496 R N 0.818 121.379 120.500 0.103 0.000 2.476 496 R HA 0.051 4.402 4.340 0.017 0.000 0.276 496 R C -0.061 176.286 176.300 0.078 0.000 0.941 496 R CA -0.016 56.158 56.100 0.123 0.000 1.088 496 R CB 0.655 30.995 30.300 0.067 0.000 1.216 496 R HN 0.710 nan 8.270 nan 0.000 0.533 497 Q N 0.000 119.835 119.800 0.059 0.000 2.315 497 Q HA 0.000 4.351 4.340 0.017 0.000 0.214 497 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 497 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481