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 2wkl_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 MQYSHSIITN 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 0.000 177.546 177.584 -0.063 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 R N 1.830 122.260 120.500 -0.118 0.000 2.621 2 R HA 0.686 5.024 4.340 -0.003 0.000 0.292 2 R C -2.880 173.390 176.300 -0.051 0.000 0.969 2 R CA -1.742 54.294 56.100 -0.107 0.000 0.887 2 R CB 2.676 32.766 30.300 -0.350 0.000 1.180 2 R HN 0.582 nan 8.270 nan 0.000 0.450 3 P HA 0.078 nan 4.420 nan 0.000 0.278 3 P C -0.081 177.282 177.300 0.104 0.000 1.266 3 P CA -0.649 62.477 63.100 0.044 0.000 0.807 3 P CB 0.766 32.490 31.700 0.040 0.000 1.094 4 c N 2.360 120.985 118.600 0.041 0.000 2.590 4 c HA 0.118 4.686 4.570 -0.003 0.000 0.411 4 c C 0.638 174.745 174.090 0.028 0.000 1.420 4 c CA -0.351 56.004 56.329 0.044 0.000 1.643 4 c CB -2.114 40.381 42.510 -0.024 0.000 2.528 4 c HN 0.233 nan 8.230 nan 0.000 0.606 5 I N 9.811 130.390 120.570 0.015 0.000 2.281 5 I HA 0.289 4.457 4.170 -0.003 0.000 0.293 5 I C -1.701 174.394 176.117 -0.036 0.000 1.085 5 I CA -2.313 58.936 61.300 -0.085 0.000 1.257 5 I CB 0.660 38.516 38.000 -0.240 0.000 1.430 5 I HN 0.560 nan 8.210 nan 0.000 0.489 6 P HA 0.322 nan 4.420 nan 0.000 0.284 6 P C -0.729 176.553 177.300 -0.029 0.000 1.253 6 P CA -0.621 62.471 63.100 -0.013 0.000 0.800 6 P CB 1.777 33.462 31.700 -0.025 0.000 0.961 7 K N 1.244 121.639 120.400 -0.008 0.000 2.427 7 K HA 0.448 4.766 4.320 -0.003 0.000 0.252 7 K C -0.730 175.803 176.600 -0.113 0.000 0.931 7 K CA -0.622 55.605 56.287 -0.101 0.000 0.793 7 K CB 1.666 34.095 32.500 -0.119 0.000 1.211 7 K HN 0.338 nan 8.250 nan 0.000 0.426 8 S N 3.008 118.577 115.700 -0.218 0.000 2.508 8 S HA 0.443 4.911 4.470 -0.003 0.000 0.284 8 S C -0.434 173.950 174.600 -0.361 0.000 1.192 8 S CA -0.516 57.592 58.200 -0.153 0.000 1.070 8 S CB 0.313 63.444 63.200 -0.115 0.000 1.004 8 S HN 0.558 nan 8.310 nan 0.000 0.493 9 F N 2.665 122.609 119.950 -0.010 0.000 2.735 9 F HA 0.386 4.911 4.527 -0.003 0.000 0.304 9 F C 1.656 177.409 175.800 -0.077 0.000 1.119 9 F CA 0.169 58.160 58.000 -0.015 0.000 1.280 9 F CB 0.695 39.713 39.000 0.029 0.000 0.994 9 F HN 0.918 nan 8.300 nan 0.000 0.520 10 G N -0.826 107.960 108.800 -0.024 0.000 2.175 10 G HA2 -0.315 3.642 3.960 -0.003 0.000 0.244 10 G HA3 -0.315 3.642 3.960 -0.003 0.000 0.244 10 G C 0.127 174.836 174.900 -0.319 0.000 0.982 10 G CA -0.252 44.739 45.100 -0.182 0.000 0.641 10 G HN 0.344 nan 8.290 nan 0.000 0.527 11 Y N 0.736 121.083 120.300 0.077 0.000 2.486 11 Y HA 0.455 5.003 4.550 -0.003 0.000 0.356 11 Y C 2.194 178.126 175.900 0.052 0.000 1.330 11 Y CA 0.290 58.430 58.100 0.067 0.000 1.557 11 Y CB 0.545 39.054 38.460 0.082 0.000 1.647 11 Y HN 0.215 nan 8.280 nan 0.000 0.585 12 S N -1.407 114.446 115.700 0.254 0.000 2.607 12 S HA 0.153 4.621 4.470 -0.003 0.000 0.224 12 S C 0.427 175.081 174.600 0.090 0.000 0.969 12 S CA 0.550 58.822 58.200 0.119 0.000 0.927 12 S CB -0.115 63.138 63.200 0.089 0.000 0.772 12 S HN 0.471 nan 8.310 nan 0.000 0.533 13 S N -0.561 115.233 115.700 0.156 0.000 2.724 13 S HA 0.595 5.063 4.470 -0.003 0.000 0.278 13 S C -1.048 173.649 174.600 0.161 0.000 1.190 13 S CA -0.227 58.050 58.200 0.129 0.000 0.860 13 S CB 0.751 64.073 63.200 0.204 0.000 1.206 13 S HN 0.788 nan 8.310 nan 0.000 0.507 14 V N 0.688 120.689 119.914 0.144 0.000 3.093 14 V HA 0.987 5.105 4.120 -0.003 0.000 0.320 14 V C 0.234 176.438 176.094 0.184 0.000 1.093 14 V CA -0.203 62.176 62.300 0.132 0.000 1.016 14 V CB 0.982 32.842 31.823 0.062 0.000 1.096 14 V HN 1.099 nan 8.190 nan 0.000 0.452 15 V N -1.320 118.706 119.914 0.187 0.000 3.093 15 V HA 0.720 4.838 4.120 -0.003 0.000 0.320 15 V C -0.012 176.194 176.094 0.187 0.000 1.093 15 V CA -0.633 61.798 62.300 0.218 0.000 1.016 15 V CB 1.353 33.315 31.823 0.230 0.000 1.096 15 V HN 1.096 nan 8.190 nan 0.000 0.452 16 c N 1.590 120.315 118.600 0.209 0.000 2.303 16 c HA 0.689 5.256 4.570 -0.003 0.000 0.326 16 c C 0.292 174.453 174.090 0.117 0.000 1.285 16 c CA -0.607 55.806 56.329 0.139 0.000 1.675 16 c CB 0.338 42.936 42.510 0.147 0.000 2.289 16 c HN 0.743 nan 8.230 nan 0.000 0.512 17 V N 2.929 122.890 119.914 0.079 0.000 2.498 17 V HA 0.334 4.452 4.120 -0.003 0.000 0.279 17 V C 0.229 176.212 176.094 -0.185 0.000 1.048 17 V CA -0.020 62.290 62.300 0.016 0.000 0.967 17 V CB 0.615 32.476 31.823 0.063 0.000 0.988 17 V HN 1.064 nan 8.190 nan 0.000 0.473 18 c N 5.402 123.688 118.600 -0.524 0.000 2.634 18 c HA 0.785 5.353 4.570 -0.003 0.000 0.313 18 c C 0.230 173.924 174.090 -0.659 0.000 1.198 18 c CA -0.739 55.163 56.329 -0.712 0.000 1.605 18 c CB 1.445 43.056 42.510 -1.499 0.000 2.196 18 c HN 1.101 nan 8.230 nan 0.000 0.486 19 N N 0.787 119.310 118.700 -0.295 0.000 3.600 19 N HA 0.532 5.270 4.740 -0.003 0.000 0.348 19 N C 0.382 175.891 175.510 -0.002 0.000 1.649 19 N CA -0.058 52.911 53.050 -0.135 0.000 0.710 19 N CB -0.026 38.413 38.487 -0.080 0.000 2.380 19 N HN 0.468 nan 8.380 nan 0.000 0.631 20 A N -1.233 121.601 122.820 0.024 0.000 2.119 20 A HA 0.071 4.389 4.320 -0.003 0.000 0.217 20 A C 1.300 178.911 177.584 0.045 0.000 1.153 20 A CA 2.036 54.101 52.037 0.047 0.000 0.692 20 A CB -1.113 17.909 19.000 0.036 0.000 0.799 20 A HN 0.842 nan 8.150 nan 0.000 0.458 21 T N -6.180 108.404 114.554 0.050 0.000 3.043 21 T HA 0.370 4.718 4.350 -0.003 0.000 0.272 21 T C -0.219 174.534 174.700 0.088 0.000 0.990 21 T CA -0.174 61.960 62.100 0.057 0.000 0.897 21 T CB -0.167 68.736 68.868 0.058 0.000 1.111 21 T HN 0.273 nan 8.240 nan 0.000 0.529 22 Y N 0.324 120.592 120.300 -0.052 0.000 2.401 22 Y HA 0.571 5.118 4.550 -0.004 0.000 0.330 22 Y C -1.604 174.231 175.900 -0.108 0.000 1.071 22 Y CA -1.401 56.657 58.100 -0.069 0.000 1.049 22 Y CB 1.707 40.121 38.460 -0.077 0.000 1.239 22 Y HN 0.321 nan 8.280 nan 0.000 0.437 23 c N 7.105 125.464 118.600 -0.402 0.000 2.880 23 c HA 0.383 4.951 4.570 -0.003 0.000 0.320 23 c C -1.216 172.674 174.090 -0.334 0.000 1.176 23 c CA -0.811 55.401 56.329 -0.196 0.000 1.390 23 c CB 0.625 43.093 42.510 -0.070 0.000 1.846 23 c HN 0.932 nan 8.230 nan 0.000 0.478 24 D N 3.259 123.588 120.400 -0.119 0.000 2.443 24 D HA 0.378 5.016 4.640 -0.003 0.000 0.239 24 D C -0.180 175.990 176.300 -0.217 0.000 1.136 24 D CA 0.500 54.419 54.000 -0.133 0.000 0.879 24 D CB 1.038 41.831 40.800 -0.011 0.000 1.195 24 D HN 0.867 nan 8.370 nan 0.000 0.443 25 S N 0.083 115.610 115.700 -0.289 0.000 2.587 25 S HA 0.589 5.056 4.470 -0.003 0.000 0.269 25 S C -1.102 173.291 174.600 -0.346 0.000 1.154 25 S CA -1.097 56.921 58.200 -0.303 0.000 0.824 25 S CB 0.650 63.761 63.200 -0.147 0.000 1.118 25 S HN 0.363 nan 8.310 nan 0.000 0.462 26 F N 1.199 121.169 119.950 0.034 0.000 2.399 26 F HA 0.530 5.055 4.527 -0.004 0.000 0.328 26 F C 0.799 176.615 175.800 0.027 0.000 1.084 26 F CA -0.525 57.506 58.000 0.051 0.000 1.053 26 F CB 0.855 39.887 39.000 0.053 0.000 1.209 26 F HN 0.520 nan 8.300 nan 0.000 0.502 27 D N 1.686 122.232 120.400 0.242 0.000 2.354 27 D HA 0.264 4.902 4.640 -0.003 0.000 0.247 27 D C -2.216 174.153 176.300 0.115 0.000 1.138 27 D CA -1.244 52.835 54.000 0.131 0.000 0.958 27 D CB 0.418 41.271 40.800 0.088 0.000 1.144 27 D HN 0.101 nan 8.370 nan 0.000 0.458 28 P HA 0.139 nan 4.420 nan 0.000 0.268 28 P C -2.403 174.882 177.300 -0.025 0.000 1.208 28 P CA -0.715 62.401 63.100 0.028 0.000 0.777 28 P CB -0.522 31.195 31.700 0.029 0.000 0.875 29 P HA 0.081 nan 4.420 nan 0.000 0.268 29 P C -0.199 176.847 177.300 -0.423 0.000 1.208 29 P CA 0.373 63.310 63.100 -0.271 0.000 0.777 29 P CB 0.261 31.716 31.700 -0.409 0.000 0.875 30 T N 0.836 115.105 114.554 -0.475 0.000 2.876 30 T HA 0.615 4.963 4.350 -0.003 0.000 0.277 30 T C -0.553 173.679 174.700 -0.780 0.000 0.997 30 T CA -0.143 61.691 62.100 -0.444 0.000 0.966 30 T CB 0.488 69.256 68.868 -0.167 0.000 1.312 30 T HN 0.120 nan 8.240 nan 0.000 0.598 31 F N 1.042 121.004 119.950 0.019 0.000 2.971 31 F HA 0.361 4.886 4.527 -0.004 0.000 0.373 31 F C -2.467 173.344 175.800 0.018 0.000 1.288 31 F CA -1.916 56.093 58.000 0.014 0.000 1.204 31 F CB 0.176 39.178 39.000 0.004 0.000 1.852 31 F HN 0.213 nan 8.300 nan 0.000 0.624 32 P HA 0.182 nan 4.420 nan 0.000 0.267 32 P C 0.081 177.445 177.300 0.108 0.000 1.200 32 P CA -0.167 62.980 63.100 0.078 0.000 0.772 32 P CB 0.680 32.397 31.700 0.028 0.000 0.855 33 A N 3.401 126.267 122.820 0.076 0.000 2.586 33 A HA 0.020 4.338 4.320 -0.003 0.000 0.231 33 A C 0.472 178.111 177.584 0.092 0.000 1.055 33 A CA -0.228 51.853 52.037 0.073 0.000 0.756 33 A CB -0.324 18.704 19.000 0.047 0.000 0.988 33 A HN 0.739 nan 8.150 nan 0.000 0.509 34 L N 2.091 123.367 121.223 0.089 0.000 2.578 34 L HA 0.326 4.664 4.340 -0.003 0.000 0.279 34 L C 1.161 178.080 176.870 0.082 0.000 1.227 34 L CA 2.238 57.139 54.840 0.103 0.000 0.900 34 L CB -0.236 41.872 42.059 0.081 0.000 1.144 34 L HN 1.675 nan 8.230 nan 0.000 0.496 35 G N 2.758 111.612 108.800 0.089 0.000 2.195 35 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.224 35 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.224 35 G C 0.279 175.216 174.900 0.062 0.000 0.990 35 G CA 0.358 45.489 45.100 0.053 0.000 0.639 35 G HN 1.089 nan 8.290 nan 0.000 0.514 36 T N -0.769 113.834 114.554 0.082 0.000 2.916 36 T HA 0.836 5.184 4.350 -0.003 0.000 0.292 36 T C -0.426 174.363 174.700 0.149 0.000 1.055 36 T CA -0.203 61.923 62.100 0.045 0.000 1.009 36 T CB 2.337 71.172 68.868 -0.055 0.000 1.118 36 T HN 1.503 nan 8.240 nan 0.000 0.497 37 F N -0.237 119.755 119.950 0.070 0.000 2.577 37 F HA 0.854 5.379 4.527 -0.003 0.000 0.318 37 F C -0.660 175.196 175.800 0.094 0.000 1.065 37 F CA -1.107 56.989 58.000 0.159 0.000 0.929 37 F CB 1.420 40.523 39.000 0.172 0.000 1.237 37 F HN 0.562 nan 8.300 nan 0.000 0.468 38 S N 2.103 117.939 115.700 0.228 0.000 2.525 38 S HA 0.606 5.073 4.470 -0.003 0.000 0.290 38 S C -0.840 173.837 174.600 0.129 0.000 1.152 38 S CA -0.900 57.300 58.200 -0.000 0.000 1.072 38 S CB 1.486 64.644 63.200 -0.069 0.000 1.027 38 S HN 0.803 nan 8.310 nan 0.000 0.500 39 R N 1.896 122.323 120.500 -0.122 0.000 2.513 39 R HA 0.391 4.729 4.340 -0.003 0.000 0.301 39 R C -1.966 174.032 176.300 -0.504 0.000 0.968 39 R CA -0.496 55.415 56.100 -0.314 0.000 0.872 39 R CB 0.768 30.907 30.300 -0.267 0.000 1.177 39 R HN 0.662 nan 8.270 nan 0.000 0.444 40 Y N 1.968 122.044 120.300 -0.372 0.000 2.328 40 Y HA 0.283 4.831 4.550 -0.003 0.000 0.337 40 Y C 0.120 175.946 175.900 -0.123 0.000 1.008 40 Y CA -0.445 57.524 58.100 -0.218 0.000 1.129 40 Y CB 1.694 40.001 38.460 -0.255 0.000 1.185 40 Y HN 0.554 nan 8.280 nan 0.000 0.476 41 E N 1.887 122.135 120.200 0.080 0.000 2.210 41 E HA 0.637 4.985 4.350 -0.003 0.000 0.266 41 E C -1.429 175.362 176.600 0.317 0.000 0.883 41 E CA -0.612 55.875 56.400 0.146 0.000 0.761 41 E CB 1.150 30.798 29.700 -0.086 0.000 1.156 41 E HN 0.588 nan 8.360 nan 0.000 0.412 42 S N 2.303 118.243 115.700 0.400 0.000 2.502 42 S HA 0.532 5.000 4.470 -0.003 0.000 0.304 42 S C -0.759 174.057 174.600 0.360 0.000 1.097 42 S CA -0.804 57.625 58.200 0.382 0.000 1.045 42 S CB 1.713 65.216 63.200 0.506 0.000 1.019 42 S HN 0.646 nan 8.310 nan 0.000 0.481 43 T N -0.985 113.627 114.554 0.096 0.000 2.907 43 T HA 0.485 4.833 4.350 -0.003 0.000 0.292 43 T C 0.755 174.891 174.700 -0.939 0.000 1.043 43 T CA -1.019 60.931 62.100 -0.250 0.000 1.003 43 T CB 1.631 70.424 68.868 -0.123 0.000 1.084 43 T HN 0.514 nan 8.240 nan 0.000 0.483 44 R N 0.875 120.459 120.500 -1.528 0.000 2.193 44 R HA -0.096 4.242 4.340 -0.003 0.000 0.229 44 R C 1.994 177.929 176.300 -0.608 0.000 1.110 44 R CA 1.798 56.916 56.100 -1.636 0.000 0.988 44 R CB -0.501 28.932 30.300 -1.444 0.000 0.871 44 R HN 0.784 nan 8.270 nan 0.000 0.458 45 S N -1.964 113.497 115.700 -0.398 0.000 2.522 45 S HA 0.118 4.586 4.470 -0.003 0.000 0.227 45 S C 1.281 175.801 174.600 -0.135 0.000 0.986 45 S CA 0.600 58.683 58.200 -0.196 0.000 0.929 45 S CB 0.745 63.869 63.200 -0.127 0.000 0.769 45 S HN 0.558 nan 8.310 nan 0.000 0.529 46 G N 0.578 109.294 108.800 -0.140 0.000 2.977 46 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.211 46 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.211 46 G C 0.040 174.912 174.900 -0.047 0.000 0.994 46 G CA -0.791 44.268 45.100 -0.070 0.000 0.795 46 G HN 0.435 nan 8.290 nan 0.000 0.518 47 R N 0.808 121.285 120.500 -0.038 0.000 2.491 47 R HA 0.544 4.882 4.340 -0.003 0.000 0.283 47 R C -0.279 176.033 176.300 0.020 0.000 1.072 47 R CA 0.013 56.113 56.100 0.000 0.000 1.048 47 R CB 0.414 30.731 30.300 0.028 0.000 0.983 47 R HN -0.031 nan 8.270 nan 0.000 0.450 48 R N 3.895 124.387 120.500 -0.013 0.000 2.407 48 R HA 0.179 4.516 4.340 -0.003 0.000 0.298 48 R C -0.150 176.207 176.300 0.095 0.000 1.166 48 R CA -0.511 55.529 56.100 -0.100 0.000 1.006 48 R CB 1.047 31.100 30.300 -0.412 0.000 1.145 48 R HN 0.803 nan 8.270 nan 0.000 0.538 49 M N 0.609 120.372 119.600 0.273 0.000 2.212 49 M HA -0.256 4.222 4.480 -0.003 0.000 0.193 49 M C -0.279 176.263 176.300 0.404 0.000 0.493 49 M CA 1.099 56.637 55.300 0.397 0.000 0.427 49 M CB -1.087 31.844 32.600 0.551 0.000 1.120 49 M HN 0.435 nan 8.290 nan 0.000 0.929 50 E N 1.030 121.356 120.200 0.211 0.000 2.259 50 E HA 0.386 4.734 4.350 -0.003 0.000 0.281 50 E C -0.486 176.088 176.600 -0.044 0.000 1.037 50 E CA -0.543 55.910 56.400 0.088 0.000 0.854 50 E CB 0.875 30.593 29.700 0.031 0.000 1.051 50 E HN 0.318 nan 8.360 nan 0.000 0.409 51 L N 4.064 125.207 121.223 -0.134 0.000 2.305 51 L HA 0.405 4.743 4.340 -0.003 0.000 0.281 51 L C -0.677 176.017 176.870 -0.293 0.000 1.085 51 L CA 0.318 54.902 54.840 -0.426 0.000 0.813 51 L CB 0.978 42.785 42.059 -0.419 0.000 1.157 51 L HN 0.573 nan 8.230 nan 0.000 0.436 52 S N 4.636 120.133 115.700 -0.338 0.000 2.638 52 S HA 0.850 5.318 4.470 -0.003 0.000 0.274 52 S C -0.759 173.666 174.600 -0.291 0.000 1.157 52 S CA -1.025 57.033 58.200 -0.237 0.000 0.826 52 S CB 1.470 64.575 63.200 -0.158 0.000 1.139 52 S HN 0.621 nan 8.310 nan 0.000 0.474 53 M N 0.328 119.739 119.600 -0.314 0.000 2.631 53 M HA 0.800 5.278 4.480 -0.003 0.000 0.288 53 M C -0.052 175.849 176.300 -0.665 0.000 1.260 53 M CA -0.487 54.500 55.300 -0.522 0.000 0.842 53 M CB 2.658 35.042 32.600 -0.361 0.000 1.743 53 M HN 1.153 nan 8.290 nan 0.000 0.461 54 G N 0.805 108.893 108.800 -1.186 0.000 2.550 54 G HA2 0.717 4.674 3.960 -0.003 0.000 0.293 54 G HA3 0.717 4.674 3.960 -0.003 0.000 0.293 54 G C -3.420 171.223 174.900 -0.427 0.000 1.402 54 G CA -0.783 43.880 45.100 -0.728 0.000 0.784 54 G HN 0.357 nan 8.290 nan 0.000 0.482 55 P HA 0.493 nan 4.420 nan 0.000 0.288 55 P C -0.572 176.884 177.300 0.260 0.000 1.267 55 P CA -0.406 62.765 63.100 0.118 0.000 0.815 55 P CB 1.827 33.571 31.700 0.074 0.000 0.989 56 I N 3.386 124.046 120.570 0.149 0.000 2.307 56 I HA 0.202 4.370 4.170 -0.003 0.000 0.289 56 I C 1.136 177.257 176.117 0.006 0.000 1.021 56 I CA -0.478 60.822 61.300 -0.001 0.000 1.224 56 I CB 0.704 38.603 38.000 -0.169 0.000 1.376 56 I HN 0.305 nan 8.210 nan 0.000 0.470 57 Q N 5.460 125.285 119.800 0.043 0.000 2.240 57 Q HA 0.640 4.978 4.340 -0.003 0.000 0.260 57 Q C 0.346 176.423 176.000 0.128 0.000 1.018 57 Q CA -0.852 54.994 55.803 0.072 0.000 0.898 57 Q CB 2.005 30.788 28.738 0.074 0.000 1.301 57 Q HN 0.619 nan 8.270 nan 0.000 0.469 58 A N 0.581 123.472 122.820 0.118 0.000 2.067 58 A HA 0.048 4.366 4.320 -0.003 0.000 0.217 58 A C 1.013 178.739 177.584 0.236 0.000 1.156 58 A CA 1.221 53.352 52.037 0.156 0.000 0.683 58 A CB -1.086 17.968 19.000 0.090 0.000 0.808 58 A HN 0.871 nan 8.150 nan 0.000 0.455 59 N N -0.303 118.481 118.700 0.139 0.000 2.443 59 N HA 0.451 5.189 4.740 -0.003 0.000 0.295 59 N C -0.686 174.747 175.510 -0.128 0.000 1.076 59 N CA -0.612 52.445 53.050 0.011 0.000 0.919 59 N CB 0.300 38.782 38.487 -0.008 0.000 1.176 59 N HN 0.348 nan 8.380 nan 0.000 0.487 60 H N 1.028 119.734 119.070 -0.607 0.000 2.846 60 H HA 0.378 4.932 4.556 -0.003 0.000 0.278 60 H C 0.678 175.784 175.328 -0.369 0.000 1.117 60 H CA 0.402 55.948 56.048 -0.837 0.000 1.406 60 H CB 0.926 29.949 29.762 -1.232 0.000 1.445 60 H HN 0.643 nan 8.280 nan 0.000 0.469 61 T N 2.302 116.865 114.554 0.015 0.000 3.037 61 T HA 0.234 4.582 4.350 -0.003 0.000 0.251 61 T C 0.880 175.527 174.700 -0.087 0.000 1.079 61 T CA 0.463 62.528 62.100 -0.058 0.000 1.067 61 T CB -0.112 68.745 68.868 -0.019 0.000 0.948 61 T HN 0.735 nan 8.240 nan 0.000 0.496 62 G N 0.218 109.005 108.800 -0.021 0.000 2.504 62 G HA2 0.441 4.399 3.960 -0.003 0.000 0.288 62 G HA3 0.441 4.399 3.960 -0.003 0.000 0.288 62 G C 0.730 175.507 174.900 -0.205 0.000 1.182 62 G CA 0.200 45.273 45.100 -0.045 0.000 0.894 62 G HN 0.284 nan 8.290 nan 0.000 0.521 63 T N -2.483 112.002 114.554 -0.116 0.000 3.058 63 T HA 0.383 4.731 4.350 -0.003 0.000 0.278 63 T C 1.159 175.826 174.700 -0.056 0.000 0.974 63 T CA 0.711 62.730 62.100 -0.133 0.000 0.893 63 T CB 0.416 69.213 68.868 -0.119 0.000 1.138 63 T HN 0.750 nan 8.240 nan 0.000 0.529 64 G N 1.975 110.766 108.800 -0.016 0.000 2.975 64 G HA2 0.531 4.489 3.960 -0.003 0.000 0.159 64 G HA3 0.531 4.489 3.960 -0.003 0.000 0.159 64 G C -0.308 174.608 174.900 0.027 0.000 1.525 64 G CA -0.805 44.297 45.100 0.002 0.000 1.075 64 G HN 0.433 nan 8.290 nan 0.000 0.574 65 L N 0.165 121.403 121.223 0.025 0.000 2.513 65 L HA 0.413 4.751 4.340 -0.003 0.000 0.272 65 L C -0.432 176.468 176.870 0.050 0.000 1.187 65 L CA -0.209 54.650 54.840 0.032 0.000 0.895 65 L CB 0.601 42.671 42.059 0.018 0.000 1.147 65 L HN 0.257 nan 8.230 nan 0.000 0.483 66 L N 6.610 127.872 121.223 0.065 0.000 2.305 66 L HA 0.510 4.848 4.340 -0.003 0.000 0.284 66 L C -1.119 175.770 176.870 0.033 0.000 1.013 66 L CA -0.162 54.717 54.840 0.065 0.000 0.819 66 L CB 1.120 43.258 42.059 0.132 0.000 1.227 66 L HN 0.555 nan 8.230 nan 0.000 0.417 67 L N 5.106 126.330 121.223 0.003 0.000 2.264 67 L HA 0.522 4.860 4.340 -0.003 0.000 0.289 67 L C -0.147 176.718 176.870 -0.008 0.000 1.044 67 L CA -0.313 54.529 54.840 0.004 0.000 0.807 67 L CB 1.400 43.457 42.059 -0.002 0.000 1.192 67 L HN 0.583 nan 8.230 nan 0.000 0.425 68 T N 4.106 118.667 114.554 0.012 0.000 2.770 68 T HA 0.370 4.718 4.350 -0.003 0.000 0.283 68 T C -0.260 174.459 174.700 0.032 0.000 0.988 68 T CA -0.476 61.624 62.100 0.000 0.000 0.957 68 T CB 1.581 70.454 68.868 0.008 0.000 0.930 68 T HN 0.251 nan 8.240 nan 0.000 0.443 69 L N 3.578 124.831 121.223 0.051 0.000 2.456 69 L HA 0.259 4.597 4.340 -0.003 0.000 0.272 69 L C 0.013 176.921 176.870 0.063 0.000 1.189 69 L CA 0.665 55.560 54.840 0.092 0.000 0.846 69 L CB 0.406 42.570 42.059 0.176 0.000 1.111 69 L HN 0.510 nan 8.230 nan 0.000 0.475 70 Q N 5.947 125.787 119.800 0.066 0.000 3.064 70 Q HA 0.270 4.608 4.340 -0.003 0.000 0.258 70 Q C -2.027 173.994 176.000 0.036 0.000 0.972 70 Q CA -1.478 54.353 55.803 0.047 0.000 0.761 70 Q CB 1.285 30.055 28.738 0.053 0.000 1.281 70 Q HN 0.526 nan 8.270 nan 0.000 0.455 71 P HA -0.103 nan 4.420 nan 0.000 0.223 71 P C 1.130 178.424 177.300 -0.010 0.000 1.151 71 P CA 0.836 63.947 63.100 0.018 0.000 0.787 71 P CB 0.474 32.188 31.700 0.024 0.000 0.788 72 E N -0.699 119.492 120.200 -0.016 0.000 2.208 72 E HA -0.083 4.265 4.350 -0.003 0.000 0.193 72 E C 0.849 177.396 176.600 -0.088 0.000 0.988 72 E CA 0.503 56.881 56.400 -0.038 0.000 0.828 72 E CB -0.872 28.815 29.700 -0.023 0.000 0.763 72 E HN 0.579 nan 8.360 nan 0.000 0.478 73 Q N 1.309 121.042 119.800 -0.110 0.000 2.324 73 Q HA 0.155 4.493 4.340 -0.003 0.000 0.257 73 Q C -0.317 175.420 176.000 -0.438 0.000 1.080 73 Q CA 0.284 55.921 55.803 -0.276 0.000 0.907 73 Q CB 0.473 29.083 28.738 -0.213 0.000 1.274 73 Q HN 0.120 nan 8.270 nan 0.000 0.434 74 K N 3.096 123.207 120.400 -0.482 0.000 2.138 74 K HA 0.482 4.799 4.320 -0.003 0.000 0.263 74 K C -0.526 175.735 176.600 -0.565 0.000 0.965 74 K CA -0.179 55.890 56.287 -0.363 0.000 0.868 74 K CB 1.167 33.579 32.500 -0.147 0.000 1.083 74 K HN 0.343 nan 8.250 nan 0.000 0.443 75 F N 0.063 120.050 119.950 0.062 0.000 3.208 75 F HA 0.144 4.669 4.527 -0.003 0.000 0.286 75 F C 0.867 176.721 175.800 0.090 0.000 1.532 75 F CA -0.919 57.132 58.000 0.083 0.000 1.004 75 F CB 0.026 39.055 39.000 0.049 0.000 1.777 75 F HN 0.352 nan 8.300 nan 0.000 0.384 76 Q N 2.167 122.167 119.800 0.333 0.000 2.454 76 Q HA 0.237 4.575 4.340 -0.003 0.000 0.247 76 Q C -1.404 174.696 176.000 0.167 0.000 1.028 76 Q CA -0.042 55.886 55.803 0.209 0.000 0.910 76 Q CB 0.957 29.796 28.738 0.168 0.000 1.276 76 Q HN 0.494 nan 8.270 nan 0.000 0.489 77 K N 0.835 121.313 120.400 0.131 0.000 2.159 77 K HA 0.421 4.739 4.320 -0.003 0.000 0.266 77 K C -0.862 175.799 176.600 0.101 0.000 0.975 77 K CA -0.706 55.645 56.287 0.108 0.000 0.865 77 K CB 1.948 34.501 32.500 0.088 0.000 1.087 77 K HN 0.416 nan 8.250 nan 0.000 0.446 78 V N 3.928 123.904 119.914 0.104 0.000 2.530 78 V HA 0.015 4.133 4.120 -0.003 0.000 0.282 78 V C 1.115 177.237 176.094 0.046 0.000 1.048 78 V CA 0.023 62.386 62.300 0.105 0.000 0.997 78 V CB 1.299 33.234 31.823 0.188 0.000 0.987 78 V HN 0.724 nan 8.190 nan 0.000 0.477 79 K N 3.508 123.910 120.400 0.003 0.000 2.067 79 K HA 0.340 4.658 4.320 -0.003 0.000 0.203 79 K C 0.617 177.150 176.600 -0.112 0.000 1.048 79 K CA 1.439 57.682 56.287 -0.072 0.000 0.954 79 K CB -0.048 32.414 32.500 -0.063 0.000 0.737 79 K HN 0.990 nan 8.250 nan 0.000 0.444 80 G N -1.853 106.884 108.800 -0.105 0.000 2.341 80 G HA2 0.303 4.261 3.960 -0.003 0.000 0.293 80 G HA3 0.303 4.261 3.960 -0.003 0.000 0.293 80 G C -1.624 173.126 174.900 -0.251 0.000 1.298 80 G CA -0.934 44.133 45.100 -0.054 0.000 0.868 80 G HN -0.006 nan 8.290 nan 0.000 0.540 81 F N -0.073 119.861 119.950 -0.027 0.000 2.563 81 F HA 0.882 5.407 4.527 -0.003 0.000 0.316 81 F C 0.852 176.356 175.800 -0.492 0.000 1.076 81 F CA 0.566 58.470 58.000 -0.159 0.000 0.921 81 F CB 2.494 41.409 39.000 -0.142 0.000 1.209 81 F HN 1.175 nan 8.300 nan 0.000 0.462 82 G N -0.020 108.409 108.800 -0.617 0.000 2.364 82 G HA2 0.582 4.540 3.960 -0.003 0.000 0.286 82 G HA3 0.582 4.540 3.960 -0.003 0.000 0.286 82 G C -1.302 173.206 174.900 -0.653 0.000 1.241 82 G CA -0.050 44.434 45.100 -1.027 0.000 0.887 82 G HN 1.075 nan 8.290 nan 0.000 0.484 83 G N -1.733 106.902 108.800 -0.275 0.000 2.600 83 G HA2 0.762 4.720 3.960 -0.003 0.000 0.293 83 G HA3 0.762 4.720 3.960 -0.003 0.000 0.293 83 G C -1.119 173.817 174.900 0.059 0.000 1.408 83 G CA 0.496 45.560 45.100 -0.060 0.000 0.782 83 G HN 1.790 nan 8.290 nan 0.000 0.482 84 A N -0.076 122.809 122.820 0.108 0.000 2.274 84 A HA 0.618 4.936 4.320 -0.003 0.000 0.309 84 A C 0.027 177.630 177.584 0.031 0.000 1.226 84 A CA -0.563 51.568 52.037 0.157 0.000 0.853 84 A CB 1.105 20.334 19.000 0.382 0.000 1.146 84 A HN 0.831 nan 8.150 nan 0.000 0.518 85 M N 4.227 123.874 119.600 0.078 0.000 3.422 85 M HA 0.191 4.669 4.480 -0.003 0.000 0.248 85 M C 0.659 176.971 176.300 0.021 0.000 1.433 85 M CA -0.166 55.164 55.300 0.049 0.000 1.592 85 M CB -1.009 31.649 32.600 0.096 0.000 1.078 85 M HN 0.740 nan 8.290 nan 0.000 0.578 86 T N -1.623 112.872 114.554 -0.099 0.000 2.788 86 T HA 0.248 4.596 4.350 -0.003 0.000 0.287 86 T C 0.845 175.506 174.700 -0.065 0.000 1.007 86 T CA -0.638 61.376 62.100 -0.143 0.000 1.005 86 T CB 0.687 69.317 68.868 -0.397 0.000 1.012 86 T HN 0.455 nan 8.240 nan 0.000 0.530 87 D N 0.955 121.339 120.400 -0.027 0.000 2.133 87 D HA -0.112 4.526 4.640 -0.003 0.000 0.195 87 D C 2.337 178.640 176.300 0.006 0.000 0.997 87 D CA 1.850 55.865 54.000 0.026 0.000 0.840 87 D CB -0.850 39.990 40.800 0.066 0.000 0.947 87 D HN 0.743 nan 8.370 nan 0.000 0.452 88 A N 0.859 123.674 122.820 -0.008 0.000 1.902 88 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 88 A C 2.316 179.881 177.584 -0.031 0.000 1.181 88 A CA 2.332 54.378 52.037 0.015 0.000 0.623 88 A CB -0.751 18.323 19.000 0.125 0.000 0.818 88 A HN 0.248 nan 8.150 nan 0.000 0.443 89 A N -0.125 122.640 122.820 -0.093 0.000 1.873 89 A HA 0.177 4.495 4.320 -0.003 0.000 0.215 89 A C 2.534 180.103 177.584 -0.025 0.000 1.186 89 A CA 2.103 54.095 52.037 -0.074 0.000 0.616 89 A CB -1.113 17.823 19.000 -0.107 0.000 0.823 89 A HN 1.075 nan 8.150 nan 0.000 0.442 90 A N -0.121 122.692 122.820 -0.011 0.000 1.883 90 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 90 A C 2.200 179.786 177.584 0.004 0.000 1.186 90 A CA 1.674 53.714 52.037 0.006 0.000 0.624 90 A CB -0.751 18.261 19.000 0.020 0.000 0.822 90 A HN 0.481 nan 8.150 nan 0.000 0.444 91 L N -0.200 121.026 121.223 0.006 0.000 1.990 91 L HA -0.265 4.073 4.340 -0.003 0.000 0.213 91 L C 2.466 179.339 176.870 0.004 0.000 1.072 91 L CA 1.640 56.485 54.840 0.008 0.000 0.755 91 L CB -0.708 41.360 42.059 0.015 0.000 0.889 91 L HN 0.427 nan 8.230 nan 0.000 0.432 92 N N 0.116 118.816 118.700 -0.000 0.000 2.166 92 N HA -0.151 4.587 4.740 -0.003 0.000 0.186 92 N C 1.901 177.402 175.510 -0.016 0.000 1.019 92 N CA 1.483 54.531 53.050 -0.003 0.000 0.856 92 N CB -0.214 38.270 38.487 -0.005 0.000 0.993 92 N HN 0.375 nan 8.380 nan 0.000 0.426 93 I N 1.055 121.610 120.570 -0.023 0.000 2.202 93 I HA -0.203 3.965 4.170 -0.003 0.000 0.242 93 I C 1.849 177.953 176.117 -0.021 0.000 1.091 93 I CA 0.909 62.185 61.300 -0.040 0.000 1.368 93 I CB -0.232 37.750 38.000 -0.030 0.000 1.058 93 I HN 0.015 nan 8.210 nan 0.000 0.410 94 L N 0.618 121.837 121.223 -0.007 0.000 2.622 94 L HA -0.018 4.320 4.340 -0.003 0.000 0.233 94 L C 2.334 179.206 176.870 0.004 0.000 1.156 94 L CA 0.241 55.081 54.840 -0.000 0.000 0.866 94 L CB -0.407 41.653 42.059 0.003 0.000 0.980 94 L HN 0.204 nan 8.230 nan 0.000 0.448 95 A N -0.486 122.337 122.820 0.004 0.000 2.251 95 A HA 0.236 4.554 4.320 -0.003 0.000 0.209 95 A C 0.947 178.540 177.584 0.015 0.000 1.187 95 A CA 0.067 52.111 52.037 0.010 0.000 0.823 95 A CB -0.093 18.914 19.000 0.012 0.000 0.846 95 A HN 0.246 nan 8.150 nan 0.000 0.486 96 L N 0.295 121.527 121.223 0.015 0.000 2.431 96 L HA 0.338 4.675 4.340 -0.003 0.000 0.260 96 L C 0.972 177.858 176.870 0.026 0.000 1.098 96 L CA -0.595 54.262 54.840 0.029 0.000 0.800 96 L CB 1.346 43.431 42.059 0.043 0.000 1.210 96 L HN 0.292 nan 8.230 nan 0.000 0.465 97 S N -0.192 115.528 115.700 0.033 0.000 2.592 97 S HA 0.251 4.719 4.470 -0.003 0.000 0.271 97 S C -2.025 172.592 174.600 0.029 0.000 1.326 97 S CA -1.082 57.134 58.200 0.027 0.000 1.024 97 S CB 1.141 64.357 63.200 0.027 0.000 0.921 97 S HN 0.369 nan 8.310 nan 0.000 0.527 98 P HA -0.057 nan 4.420 nan 0.000 0.216 98 P C -1.547 175.769 177.300 0.027 0.000 1.153 98 P CA 1.449 64.561 63.100 0.019 0.000 0.858 98 P CB -1.141 30.568 31.700 0.014 0.000 0.789 99 P HA -0.085 nan 4.420 nan 0.000 0.219 99 P C 1.320 178.657 177.300 0.061 0.000 1.150 99 P CA 1.615 64.738 63.100 0.037 0.000 0.814 99 P CB -0.572 31.147 31.700 0.032 0.000 0.787 100 A N 0.098 122.965 122.820 0.078 0.000 1.898 100 A HA -0.235 4.083 4.320 -0.003 0.000 0.216 100 A C 2.267 179.916 177.584 0.108 0.000 1.181 100 A CA 1.441 53.567 52.037 0.148 0.000 0.620 100 A CB -1.357 17.740 19.000 0.163 0.000 0.819 100 A HN 0.156 nan 8.150 nan 0.000 0.442 101 Q N -0.067 119.756 119.800 0.037 0.000 2.096 101 Q HA -0.229 4.109 4.340 -0.003 0.000 0.208 101 Q C 1.837 177.830 176.000 -0.012 0.000 0.993 101 Q CA 1.642 57.435 55.803 -0.016 0.000 0.862 101 Q CB -0.352 28.384 28.738 -0.004 0.000 0.915 101 Q HN 0.631 nan 8.270 nan 0.000 0.416 102 N N 0.584 119.296 118.700 0.020 0.000 2.142 102 N HA -0.100 4.638 4.740 -0.003 0.000 0.186 102 N C 1.885 177.418 175.510 0.038 0.000 1.023 102 N CA 0.949 54.015 53.050 0.027 0.000 0.852 102 N CB -0.241 38.263 38.487 0.028 0.000 0.998 102 N HN 0.230 nan 8.380 nan 0.000 0.424 103 L N 0.743 122.006 121.223 0.065 0.000 2.083 103 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 103 L C 2.419 179.330 176.870 0.067 0.000 1.083 103 L CA 0.734 55.638 54.840 0.106 0.000 0.752 103 L CB -0.406 41.764 42.059 0.187 0.000 0.899 103 L HN 0.159 nan 8.230 nan 0.000 0.433 104 L N -0.304 120.841 121.223 -0.130 0.000 2.005 104 L HA -0.229 4.109 4.340 -0.003 0.000 0.207 104 L C 2.530 179.326 176.870 -0.123 0.000 1.072 104 L CA 1.347 55.904 54.840 -0.472 0.000 0.744 104 L CB -0.090 41.441 42.059 -0.881 0.000 0.895 104 L HN 0.160 nan 8.230 nan 0.000 0.433 105 L N -0.223 121.010 121.223 0.017 0.000 2.012 105 L HA -0.280 4.058 4.340 -0.003 0.000 0.210 105 L C 2.619 179.639 176.870 0.250 0.000 1.073 105 L CA 1.544 56.508 54.840 0.207 0.000 0.748 105 L CB -0.526 41.608 42.059 0.125 0.000 0.891 105 L HN 0.203 nan 8.230 nan 0.000 0.431 106 K N -0.349 120.128 120.400 0.129 0.000 2.103 106 K HA -0.143 4.175 4.320 -0.003 0.000 0.207 106 K C 2.295 178.955 176.600 0.100 0.000 1.048 106 K CA 1.452 57.812 56.287 0.121 0.000 0.930 106 K CB -0.099 32.445 32.500 0.074 0.000 0.716 106 K HN 0.134 nan 8.250 nan 0.000 0.444 107 S N -0.354 115.365 115.700 0.031 0.000 2.359 107 S HA -0.161 4.307 4.470 -0.003 0.000 0.224 107 S C 1.732 176.320 174.600 -0.021 0.000 1.035 107 S CA 1.308 59.495 58.200 -0.022 0.000 1.018 107 S CB -0.317 62.746 63.200 -0.228 0.000 0.876 107 S HN 0.339 nan 8.310 nan 0.000 0.448 108 Y N -0.798 119.438 120.300 -0.107 0.000 2.206 108 Y HA 0.022 4.570 4.550 -0.003 0.000 0.292 108 Y C 1.705 177.248 175.900 -0.596 0.000 1.123 108 Y CA 0.915 58.666 58.100 -0.583 0.000 1.142 108 Y CB 0.029 38.018 38.460 -0.784 0.000 1.006 108 Y HN 0.218 nan 8.280 nan 0.000 0.518 109 F N -2.060 117.954 119.950 0.106 0.000 2.717 109 F HA 0.156 4.681 4.527 -0.004 0.000 0.297 109 F C 1.316 177.155 175.800 0.065 0.000 1.113 109 F CA -0.163 57.898 58.000 0.102 0.000 1.319 109 F CB -0.027 39.038 39.000 0.107 0.000 1.097 109 F HN -0.285 nan 8.300 nan 0.000 0.595 110 S N 0.550 116.377 115.700 0.211 0.000 2.614 110 S HA 0.016 4.484 4.470 -0.003 0.000 0.265 110 S C 1.345 175.996 174.600 0.085 0.000 1.303 110 S CA -0.418 57.864 58.200 0.138 0.000 1.000 110 S CB 0.970 64.240 63.200 0.117 0.000 0.935 110 S HN 0.422 nan 8.310 nan 0.000 0.551 111 E N 0.764 121.005 120.200 0.069 0.000 2.409 111 E HA -0.097 4.251 4.350 -0.003 0.000 0.198 111 E C 1.012 177.657 176.600 0.075 0.000 1.024 111 E CA 0.853 57.274 56.400 0.035 0.000 0.861 111 E CB 0.011 29.736 29.700 0.041 0.000 0.788 111 E HN 0.763 nan 8.360 nan 0.000 0.521 112 E N -0.497 119.774 120.200 0.117 0.000 2.478 112 E HA 0.074 4.422 4.350 -0.003 0.000 0.194 112 E C 0.844 177.607 176.600 0.272 0.000 1.045 112 E CA 0.226 56.732 56.400 0.176 0.000 0.868 112 E CB 0.807 30.564 29.700 0.096 0.000 0.885 112 E HN 0.237 nan 8.360 nan 0.000 0.505 113 G N 1.300 110.231 108.800 0.218 0.000 3.247 113 G HA2 0.324 4.282 3.960 -0.003 0.000 0.163 113 G HA3 0.324 4.282 3.960 -0.003 0.000 0.163 113 G C 0.609 175.578 174.900 0.114 0.000 1.206 113 G CA -0.460 44.789 45.100 0.248 0.000 0.918 113 G HN 0.178 nan 8.290 nan 0.000 0.625 114 I N -2.227 118.296 120.570 -0.079 0.000 3.974 114 I HA 0.494 4.662 4.170 -0.003 0.000 0.334 114 I C 1.098 177.059 176.117 -0.260 0.000 1.437 114 I CA 0.373 61.489 61.300 -0.305 0.000 1.113 114 I CB 0.440 38.147 38.000 -0.489 0.000 1.063 114 I HN 0.836 nan 8.210 nan 0.000 0.400 115 G N 1.520 110.239 108.800 -0.135 0.000 2.246 115 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.273 115 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.273 115 G C 0.013 174.968 174.900 0.091 0.000 1.055 115 G CA -0.058 45.022 45.100 -0.032 0.000 0.851 115 G HN 0.646 nan 8.290 nan 0.000 0.500 116 Y N 0.054 120.252 120.300 -0.170 0.000 2.757 116 Y HA 0.079 4.627 4.550 -0.003 0.000 0.344 116 Y C 1.625 177.545 175.900 0.032 0.000 1.263 116 Y CA 0.683 58.673 58.100 -0.182 0.000 1.493 116 Y CB 0.539 38.611 38.460 -0.648 0.000 1.342 116 Y HN 0.525 nan 8.280 nan 0.000 0.627 117 N N 1.238 120.044 118.700 0.177 0.000 2.193 117 N HA 0.193 4.931 4.740 -0.003 0.000 0.236 117 N C -1.180 174.383 175.510 0.089 0.000 1.347 117 N CA 0.050 53.201 53.050 0.169 0.000 0.812 117 N CB -0.196 38.352 38.487 0.102 0.000 1.297 117 N HN 0.437 nan 8.380 nan 0.000 0.499 118 I N 0.753 121.367 120.570 0.074 0.000 2.730 118 I HA 0.535 4.703 4.170 -0.003 0.000 0.298 118 I C -0.838 175.355 176.117 0.127 0.000 1.089 118 I CA -0.998 60.336 61.300 0.057 0.000 1.041 118 I CB 2.489 40.504 38.000 0.025 0.000 1.235 118 I HN -0.164 nan 8.210 nan 0.000 0.423 119 I N 4.006 124.666 120.570 0.150 0.000 2.569 119 I HA 0.429 4.597 4.170 -0.003 0.000 0.290 119 I C -0.495 175.733 176.117 0.184 0.000 1.088 119 I CA -0.604 60.801 61.300 0.176 0.000 1.047 119 I CB 2.400 40.506 38.000 0.175 0.000 1.237 119 I HN 0.529 nan 8.210 nan 0.000 0.421 120 R N 5.214 125.835 120.500 0.202 0.000 2.312 120 R HA 0.702 5.040 4.340 -0.003 0.000 0.311 120 R C -1.583 174.880 176.300 0.273 0.000 1.004 120 R CA -0.420 55.832 56.100 0.254 0.000 0.902 120 R CB 1.540 31.993 30.300 0.255 0.000 1.073 120 R HN 0.466 nan 8.270 nan 0.000 0.457 121 V N 7.165 127.270 119.914 0.319 0.000 2.326 121 V HA 0.333 4.451 4.120 -0.003 0.000 0.281 121 V C -2.192 174.062 176.094 0.268 0.000 1.015 121 V CA -2.198 60.287 62.300 0.308 0.000 0.823 121 V CB 1.385 33.453 31.823 0.408 0.000 1.009 121 V HN 0.838 nan 8.190 nan 0.000 0.436 122 P HA 0.172 nan 4.420 nan 0.000 0.266 122 P C -0.237 177.135 177.300 0.119 0.000 1.195 122 P CA 0.055 63.300 63.100 0.241 0.000 0.768 122 P CB 0.400 32.065 31.700 -0.058 0.000 0.838 123 M N 3.149 122.750 119.600 0.001 0.000 2.319 123 M HA 0.411 4.888 4.480 -0.003 0.000 0.343 123 M C 0.665 176.899 176.300 -0.109 0.000 1.364 123 M CA 0.428 55.640 55.300 -0.147 0.000 1.292 123 M CB -0.762 31.532 32.600 -0.510 0.000 1.432 123 M HN 0.612 nan 8.290 nan 0.000 0.448 124 A N 1.343 124.038 122.820 -0.209 0.000 5.920 124 A HA -0.146 4.172 4.320 -0.003 0.000 0.242 124 A C 0.268 177.549 177.584 -0.506 0.000 2.290 124 A CA 0.169 51.857 52.037 -0.581 0.000 0.705 124 A CB -1.731 16.705 19.000 -0.940 0.000 0.960 124 A HN 0.851 nan 8.150 nan 0.000 0.345 125 S N -0.375 114.743 115.700 -0.971 0.000 2.632 125 S HA 0.681 5.149 4.470 -0.003 0.000 0.267 125 S C 0.588 174.884 174.600 -0.507 0.000 1.276 125 S CA 0.377 58.048 58.200 -0.882 0.000 0.998 125 S CB 0.751 63.243 63.200 -1.180 0.000 0.953 125 S HN 2.634 nan 8.310 nan 0.000 0.547 126 C N -0.283 118.746 119.300 -0.451 0.000 3.275 126 C HA 0.613 5.071 4.460 -0.003 0.000 0.373 126 C C 1.188 176.133 174.990 -0.075 0.000 1.934 126 C CA 0.010 58.735 59.018 -0.488 0.000 1.228 126 C CB 0.473 27.335 27.740 -1.462 0.000 2.317 126 C HN 0.884 nan 8.230 nan 0.000 0.437 127 D N 0.683 121.020 120.400 -0.106 0.000 2.219 127 D HA -0.106 4.532 4.640 -0.003 0.000 0.205 127 D C 0.668 176.771 176.300 -0.328 0.000 0.970 127 D CA 1.168 55.030 54.000 -0.230 0.000 0.851 127 D CB -0.400 39.912 40.800 -0.812 0.000 0.943 127 D HN 0.583 nan 8.370 nan 0.000 0.488 128 F N 1.523 121.343 119.950 -0.218 0.000 2.833 128 F HA 0.262 4.787 4.527 -0.004 0.000 0.327 128 F C 0.436 176.146 175.800 -0.151 0.000 1.184 128 F CA -0.122 57.737 58.000 -0.234 0.000 1.328 128 F CB 0.015 38.746 39.000 -0.449 0.000 1.440 128 F HN -0.255 nan 8.300 nan 0.000 0.569 129 S N 0.585 116.312 115.700 0.045 0.000 2.634 129 S HA 0.473 4.941 4.470 -0.003 0.000 0.296 129 S C 0.814 175.465 174.600 0.084 0.000 1.104 129 S CA -0.757 57.469 58.200 0.043 0.000 0.920 129 S CB 1.936 65.102 63.200 -0.057 0.000 1.111 129 S HN 0.379 nan 8.310 nan 0.000 0.493 130 I N -0.432 120.175 120.570 0.062 0.000 3.861 130 I HA 0.400 4.568 4.170 -0.003 0.000 0.329 130 I C 0.225 176.340 176.117 -0.004 0.000 1.321 130 I CA -0.116 61.218 61.300 0.058 0.000 1.126 130 I CB -0.453 37.573 38.000 0.043 0.000 1.018 130 I HN 0.621 nan 8.210 nan 0.000 0.407 131 R N 0.458 120.900 120.500 -0.098 0.000 2.765 131 R HA 0.331 4.669 4.340 -0.003 0.000 0.277 131 R C -1.043 175.038 176.300 -0.365 0.000 1.028 131 R CA -0.372 55.594 56.100 -0.223 0.000 0.860 131 R CB 0.407 30.673 30.300 -0.057 0.000 1.270 131 R HN 0.116 nan 8.270 nan 0.000 0.484 132 T N -0.420 113.833 114.554 -0.502 0.000 2.882 132 T HA 0.634 4.982 4.350 -0.003 0.000 0.287 132 T C -0.355 174.260 174.700 -0.142 0.000 1.014 132 T CA -0.189 61.615 62.100 -0.493 0.000 1.049 132 T CB 0.520 69.064 68.868 -0.541 0.000 1.001 132 T HN 0.786 nan 8.240 nan 0.000 0.525 133 Y N -2.121 118.045 120.300 -0.224 0.000 2.755 133 Y HA 0.514 5.062 4.550 -0.003 0.000 0.368 133 Y C -0.584 175.209 175.900 -0.179 0.000 1.177 133 Y CA -0.937 57.065 58.100 -0.164 0.000 1.290 133 Y CB 0.132 38.508 38.460 -0.139 0.000 1.415 133 Y HN 1.057 nan 8.280 nan 0.000 0.501 134 T N -2.066 112.509 114.554 0.036 0.000 2.804 134 T HA 0.467 4.815 4.350 -0.003 0.000 0.272 134 T C -0.327 174.416 174.700 0.072 0.000 0.986 134 T CA -0.536 61.540 62.100 -0.040 0.000 0.999 134 T CB 1.078 69.945 68.868 -0.002 0.000 1.307 134 T HN 0.771 nan 8.240 nan 0.000 0.586 135 Y N -0.074 120.334 120.300 0.179 0.000 2.466 135 Y HA 0.542 5.090 4.550 -0.003 0.000 0.272 135 Y C 1.333 177.088 175.900 -0.241 0.000 1.169 135 Y CA -0.377 57.579 58.100 -0.240 0.000 1.285 135 Y CB 0.489 38.399 38.460 -0.917 0.000 1.078 135 Y HN 0.788 nan 8.280 nan 0.000 0.523 136 A N -0.186 122.788 122.820 0.257 0.000 3.307 136 A HA 0.249 4.567 4.320 -0.003 0.000 0.289 136 A C -0.439 177.408 177.584 0.437 0.000 1.138 136 A CA -0.488 51.768 52.037 0.364 0.000 0.860 136 A CB -0.202 19.147 19.000 0.583 0.000 1.318 136 A HN 0.147 nan 8.150 nan 0.000 0.551 137 D N 0.640 121.224 120.400 0.307 0.000 2.349 137 D HA 0.025 4.663 4.640 -0.003 0.000 0.215 137 D C 0.355 176.833 176.300 0.296 0.000 1.016 137 D CA 0.933 55.120 54.000 0.312 0.000 0.870 137 D CB 0.389 41.289 40.800 0.166 0.000 0.917 137 D HN 0.482 nan 8.370 nan 0.000 0.524 138 T N 3.250 117.929 114.554 0.208 0.000 2.738 138 T HA 0.241 4.589 4.350 -0.003 0.000 0.293 138 T C -2.391 172.137 174.700 -0.288 0.000 0.913 138 T CA -1.409 60.699 62.100 0.013 0.000 1.103 138 T CB 1.183 70.063 68.868 0.021 0.000 0.880 138 T HN -0.062 nan 8.240 nan 0.000 0.526 139 P HA 0.195 nan 4.420 nan 0.000 0.269 139 P C 0.192 176.719 177.300 -1.288 0.000 1.215 139 P CA 0.062 62.389 63.100 -1.289 0.000 0.780 139 P CB 0.263 31.638 31.700 -0.542 0.000 0.898 140 D N -1.366 117.892 120.400 -1.904 0.000 3.059 140 D HA -0.189 4.449 4.640 -0.003 0.000 0.220 140 D C -0.018 175.806 176.300 -0.793 0.000 1.169 140 D CA 1.219 54.571 54.000 -1.080 0.000 0.902 140 D CB -1.920 38.701 40.800 -0.298 0.000 1.116 140 D HN 0.449 nan 8.370 nan 0.000 0.417 141 D N -0.553 119.265 120.400 -0.969 0.000 2.688 141 D HA 0.095 4.733 4.640 -0.003 0.000 0.228 141 D C 0.848 177.152 176.300 0.007 0.000 1.116 141 D CA -0.246 53.605 54.000 -0.249 0.000 1.023 141 D CB -0.835 39.942 40.800 -0.038 0.000 1.100 141 D HN 0.168 nan 8.370 nan 0.000 0.487 142 F N 0.314 120.352 119.950 0.147 0.000 2.408 142 F HA -0.088 4.437 4.527 -0.004 0.000 0.300 142 F C 2.228 178.137 175.800 0.181 0.000 1.090 142 F CA 0.699 58.864 58.000 0.275 0.000 1.427 142 F CB 0.279 39.389 39.000 0.184 0.000 1.070 142 F HN 0.249 nan 8.300 nan 0.000 0.549 143 Q N -0.080 119.821 119.800 0.168 0.000 2.282 143 Q HA 0.206 4.544 4.340 -0.003 0.000 0.206 143 Q C 0.787 176.721 176.000 -0.109 0.000 0.878 143 Q CA 0.085 55.853 55.803 -0.059 0.000 0.944 143 Q CB 0.295 28.809 28.738 -0.374 0.000 1.100 143 Q HN 0.465 nan 8.270 nan 0.000 0.509 144 L N 0.851 122.131 121.223 0.096 0.000 3.660 144 L HA -0.299 4.039 4.340 -0.003 0.000 0.440 144 L C 0.675 177.631 176.870 0.143 0.000 1.262 144 L CA 0.115 55.093 54.840 0.230 0.000 0.837 144 L CB -2.114 40.121 42.059 0.293 0.000 1.689 144 L HN 0.381 nan 8.230 nan 0.000 0.890 145 H N -0.659 118.531 119.070 0.202 0.000 2.423 145 H HA -0.045 4.509 4.556 -0.003 0.000 0.297 145 H C 1.542 176.972 175.328 0.169 0.000 1.075 145 H CA 1.738 57.878 56.048 0.154 0.000 1.342 145 H CB 0.135 29.962 29.762 0.107 0.000 1.395 145 H HN 0.487 nan 8.280 nan 0.000 0.530 146 N N 0.105 118.981 118.700 0.293 0.000 2.279 146 N HA 0.050 4.788 4.740 -0.003 0.000 0.226 146 N C -0.839 174.824 175.510 0.253 0.000 1.126 146 N CA -0.219 52.968 53.050 0.229 0.000 0.846 146 N CB 0.082 38.667 38.487 0.163 0.000 1.050 146 N HN 0.180 nan 8.380 nan 0.000 0.502 147 F N 2.216 122.262 119.950 0.161 0.000 2.541 147 F HA 0.188 4.712 4.527 -0.004 0.000 0.378 147 F C 0.650 176.503 175.800 0.088 0.000 1.068 147 F CA -0.153 57.931 58.000 0.140 0.000 1.199 147 F CB 0.230 39.279 39.000 0.082 0.000 1.091 147 F HN 0.016 nan 8.300 nan 0.000 0.555 148 S N 6.071 121.665 115.700 -0.177 0.000 2.588 148 S HA 0.576 5.044 4.470 -0.003 0.000 0.269 148 S C -1.405 173.100 174.600 -0.158 0.000 1.157 148 S CA -1.241 56.926 58.200 -0.055 0.000 0.824 148 S CB 1.183 64.409 63.200 0.043 0.000 1.126 148 S HN 0.611 nan 8.310 nan 0.000 0.464 149 L N 2.588 123.759 121.223 -0.085 0.000 2.281 149 L HA 0.472 4.810 4.340 -0.003 0.000 0.285 149 L C -1.680 175.183 176.870 -0.011 0.000 1.074 149 L CA -1.743 53.055 54.840 -0.070 0.000 0.817 149 L CB 0.749 42.727 42.059 -0.135 0.000 1.168 149 L HN 0.630 nan 8.230 nan 0.000 0.434 150 P HA 0.083 nan 4.420 nan 0.000 0.293 150 P C 0.199 177.446 177.300 -0.088 0.000 1.298 150 P CA -0.351 62.687 63.100 -0.103 0.000 0.757 150 P CB 0.927 32.434 31.700 -0.322 0.000 1.262 151 E N -0.424 119.707 120.200 -0.115 0.000 2.268 151 E HA -0.165 4.183 4.350 -0.003 0.000 0.195 151 E C 1.674 178.240 176.600 -0.056 0.000 0.995 151 E CA 0.958 57.313 56.400 -0.074 0.000 0.836 151 E CB -0.076 29.583 29.700 -0.068 0.000 0.763 151 E HN 0.457 nan 8.360 nan 0.000 0.491 152 E N 0.849 121.003 120.200 -0.076 0.000 2.153 152 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 152 E C 1.513 178.149 176.600 0.061 0.000 0.988 152 E CA 1.112 57.516 56.400 0.006 0.000 0.811 152 E CB 0.089 29.822 29.700 0.055 0.000 0.746 152 E HN 0.240 nan 8.360 nan 0.000 0.466 153 D N -0.893 119.546 120.400 0.064 0.000 2.146 153 D HA -0.067 4.571 4.640 -0.003 0.000 0.209 153 D C 2.082 178.312 176.300 -0.116 0.000 0.973 153 D CA 1.927 55.948 54.000 0.034 0.000 0.860 153 D CB -0.308 40.521 40.800 0.048 0.000 1.015 153 D HN 0.300 nan 8.370 nan 0.000 0.465 154 T N -0.979 113.499 114.554 -0.126 0.000 2.995 154 T HA -0.024 4.324 4.350 -0.003 0.000 0.269 154 T C 1.911 176.580 174.700 -0.051 0.000 1.091 154 T CA 0.737 62.758 62.100 -0.132 0.000 1.128 154 T CB 0.151 68.993 68.868 -0.044 0.000 0.891 154 T HN -0.129 nan 8.240 nan 0.000 0.492 155 K N -0.188 120.193 120.400 -0.032 0.000 2.365 155 K HA 0.512 4.830 4.320 -0.003 0.000 0.195 155 K C 1.972 178.570 176.600 -0.003 0.000 1.079 155 K CA 0.181 56.461 56.287 -0.011 0.000 0.979 155 K CB -0.152 32.341 32.500 -0.013 0.000 0.929 155 K HN 0.479 nan 8.250 nan 0.000 0.523 156 L N -0.385 120.838 121.223 -0.001 0.000 2.630 156 L HA 0.291 4.628 4.340 -0.003 0.000 0.180 156 L C 2.210 179.092 176.870 0.021 0.000 1.221 156 L CA 0.410 55.258 54.840 0.012 0.000 0.853 156 L CB -0.448 41.623 42.059 0.020 0.000 1.172 156 L HN -0.011 nan 8.230 nan 0.000 0.508 157 K N 0.949 121.375 120.400 0.042 0.000 1.991 157 K HA -0.112 4.206 4.320 -0.003 0.000 0.212 157 K C 2.039 178.657 176.600 0.029 0.000 1.049 157 K CA 1.643 57.972 56.287 0.071 0.000 0.932 157 K CB -0.234 32.366 32.500 0.165 0.000 0.717 157 K HN 0.163 nan 8.250 nan 0.000 0.441 158 I N 0.852 121.405 120.570 -0.028 0.000 2.163 158 I HA -0.209 3.959 4.170 -0.003 0.000 0.243 158 I C -0.875 175.228 176.117 -0.024 0.000 1.085 158 I CA 1.300 62.530 61.300 -0.116 0.000 1.347 158 I CB -1.354 36.466 38.000 -0.300 0.000 1.044 158 I HN 0.095 nan 8.210 nan 0.000 0.408 159 P HA -0.151 nan 4.420 nan 0.000 0.216 159 P C 2.034 179.368 177.300 0.056 0.000 1.150 159 P CA 1.448 64.610 63.100 0.102 0.000 0.837 159 P CB 0.023 31.755 31.700 0.054 0.000 0.786 160 L N -1.434 119.794 121.223 0.008 0.000 2.027 160 L HA -0.156 4.182 4.340 -0.003 0.000 0.206 160 L C 2.435 179.260 176.870 -0.075 0.000 1.074 160 L CA 1.364 56.192 54.840 -0.019 0.000 0.745 160 L CB -0.793 41.261 42.059 -0.008 0.000 0.898 160 L HN -0.087 nan 8.230 nan 0.000 0.433 161 I N -1.075 119.435 120.570 -0.099 0.000 2.163 161 I HA -0.364 3.804 4.170 -0.003 0.000 0.243 161 I C 2.646 178.640 176.117 -0.204 0.000 1.085 161 I CA 1.192 62.381 61.300 -0.184 0.000 1.347 161 I CB -0.663 37.230 38.000 -0.179 0.000 1.044 161 I HN 0.342 nan 8.210 nan 0.000 0.408 162 H N 1.135 120.156 119.070 -0.081 0.000 2.353 162 H HA -0.160 4.394 4.556 -0.003 0.000 0.298 162 H C 2.501 177.772 175.328 -0.096 0.000 1.103 162 H CA 1.662 57.666 56.048 -0.074 0.000 1.293 162 H CB -0.265 29.470 29.762 -0.044 0.000 1.372 162 H HN 0.352 nan 8.280 nan 0.000 0.501 163 R N 0.170 120.683 120.500 0.021 0.000 2.115 163 R HA 0.019 4.357 4.340 -0.003 0.000 0.226 163 R C 2.590 178.821 176.300 -0.116 0.000 1.100 163 R CA 0.817 56.901 56.100 -0.026 0.000 0.980 163 R CB -0.104 30.187 30.300 -0.016 0.000 0.875 163 R HN 0.214 nan 8.270 nan 0.000 0.445 164 A N 1.567 124.230 122.820 -0.262 0.000 1.877 164 A HA -0.133 4.185 4.320 -0.003 0.000 0.216 164 A C 2.155 179.506 177.584 -0.389 0.000 1.186 164 A CA 1.177 52.859 52.037 -0.592 0.000 0.620 164 A CB -0.594 17.700 19.000 -1.177 0.000 0.822 164 A HN 0.153 nan 8.150 nan 0.000 0.443 165 L N -1.095 119.980 121.223 -0.247 0.000 2.042 165 L HA -0.271 4.066 4.340 -0.003 0.000 0.210 165 L C 2.844 179.692 176.870 -0.037 0.000 1.076 165 L CA 1.857 56.632 54.840 -0.109 0.000 0.749 165 L CB -0.997 41.025 42.059 -0.061 0.000 0.893 165 L HN 0.500 nan 8.230 nan 0.000 0.432 166 Q N 0.048 119.834 119.800 -0.022 0.000 2.135 166 Q HA -0.178 4.160 4.340 -0.003 0.000 0.204 166 Q C 2.345 178.353 176.000 0.013 0.000 0.981 166 Q CA 1.374 57.178 55.803 0.003 0.000 0.856 166 Q CB -0.086 28.655 28.738 0.004 0.000 0.902 166 Q HN 0.504 nan 8.270 nan 0.000 0.425 167 L N -0.135 121.093 121.223 0.008 0.000 2.270 167 L HA 0.083 4.421 4.340 -0.003 0.000 0.210 167 L C 0.836 177.757 176.870 0.085 0.000 1.104 167 L CA -0.339 54.530 54.840 0.048 0.000 0.804 167 L CB -0.176 41.921 42.059 0.063 0.000 0.937 167 L HN 0.032 nan 8.230 nan 0.000 0.450 168 A N 0.623 123.495 122.820 0.086 0.000 2.520 168 A HA 0.052 4.369 4.320 -0.003 0.000 0.245 168 A C 1.302 178.951 177.584 0.107 0.000 1.072 168 A CA -0.221 51.905 52.037 0.149 0.000 0.761 168 A CB 0.318 19.411 19.000 0.155 0.000 1.004 168 A HN 0.495 nan 8.150 nan 0.000 0.499 169 Q N 2.866 122.733 119.800 0.111 0.000 2.020 169 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 169 Q C 0.369 176.414 176.000 0.076 0.000 0.982 169 Q CA 1.025 56.877 55.803 0.082 0.000 0.838 169 Q CB -0.227 28.553 28.738 0.070 0.000 0.899 169 Q HN 0.747 nan 8.270 nan 0.000 0.423 170 R N 1.494 122.044 120.500 0.084 0.000 2.532 170 R HA 0.407 4.745 4.340 -0.003 0.000 0.272 170 R C -2.430 173.907 176.300 0.061 0.000 1.032 170 R CA -2.240 53.900 56.100 0.068 0.000 1.089 170 R CB 0.106 30.444 30.300 0.064 0.000 1.098 170 R HN 0.113 nan 8.270 nan 0.000 0.526 171 P HA -0.013 nan 4.420 nan 0.000 0.266 171 P C -0.908 176.405 177.300 0.022 0.000 1.195 171 P CA 0.008 63.122 63.100 0.023 0.000 0.768 171 P CB 0.522 32.225 31.700 0.005 0.000 0.838 172 V N 3.195 123.122 119.914 0.022 0.000 2.435 172 V HA 0.272 4.390 4.120 -0.003 0.000 0.290 172 V C 0.279 176.360 176.094 -0.022 0.000 1.030 172 V CA -0.267 62.051 62.300 0.031 0.000 0.881 172 V CB 1.560 33.417 31.823 0.057 0.000 0.983 172 V HN 0.487 nan 8.190 nan 0.000 0.445 173 S N 5.598 121.267 115.700 -0.051 0.000 2.541 173 S HA 0.693 5.161 4.470 -0.003 0.000 0.283 173 S C -0.359 174.253 174.600 0.019 0.000 1.196 173 S CA -0.579 57.593 58.200 -0.047 0.000 1.062 173 S CB 1.122 64.190 63.200 -0.220 0.000 1.009 173 S HN 0.493 nan 8.310 nan 0.000 0.502 174 L N 2.811 124.030 121.223 -0.005 0.000 2.325 174 L HA 0.627 4.965 4.340 -0.003 0.000 0.279 174 L C -0.756 176.300 176.870 0.309 0.000 1.054 174 L CA -0.890 53.901 54.840 -0.082 0.000 0.804 174 L CB 0.984 42.546 42.059 -0.828 0.000 1.200 174 L HN 0.413 nan 8.230 nan 0.000 0.436 175 L N 2.848 124.326 121.223 0.425 0.000 2.409 175 L HA 0.829 5.167 4.340 -0.003 0.000 0.272 175 L C -0.697 176.425 176.870 0.421 0.000 0.980 175 L CA -0.181 54.915 54.840 0.426 0.000 0.826 175 L CB 1.657 43.901 42.059 0.307 0.000 1.268 175 L HN 0.666 nan 8.230 nan 0.000 0.407 176 A N 3.050 125.990 122.820 0.201 0.000 2.350 176 A HA 0.932 5.250 4.320 -0.003 0.000 0.324 176 A C -0.872 176.654 177.584 -0.096 0.000 1.118 176 A CA -0.465 51.546 52.037 -0.044 0.000 0.783 176 A CB 1.386 20.054 19.000 -0.553 0.000 1.236 176 A HN 0.683 nan 8.150 nan 0.000 0.457 177 S N 2.899 118.572 115.700 -0.045 0.000 2.619 177 S HA 0.642 5.110 4.470 -0.003 0.000 0.280 177 S C -3.075 171.549 174.600 0.040 0.000 1.150 177 S CA -0.865 57.312 58.200 -0.039 0.000 0.978 177 S CB 2.125 65.296 63.200 -0.049 0.000 1.041 177 S HN 0.629 nan 8.310 nan 0.000 0.485 178 P HA 0.195 nan 4.420 nan 0.000 0.285 178 P C 0.149 177.541 177.300 0.153 0.000 1.259 178 P CA -0.530 62.625 63.100 0.092 0.000 0.794 178 P CB 0.954 32.687 31.700 0.055 0.000 0.940 179 W N 1.405 122.709 121.300 0.006 0.000 2.674 179 W HA 0.023 4.681 4.660 -0.003 0.000 0.298 179 W C 0.926 177.438 176.519 -0.012 0.000 1.115 179 W CA 0.844 58.205 57.345 0.027 0.000 1.532 179 W CB -0.015 29.473 29.460 0.047 0.000 1.142 179 W HN 0.237 nan 8.180 nan 0.000 0.528 180 T N -0.026 114.621 114.554 0.155 0.000 2.916 180 T HA 0.350 4.698 4.350 -0.003 0.000 0.292 180 T C -0.128 174.374 174.700 -0.331 0.000 1.064 180 T CA -0.442 61.595 62.100 -0.105 0.000 1.011 180 T CB 1.591 70.396 68.868 -0.105 0.000 1.152 180 T HN -0.029 nan 8.240 nan 0.000 0.510 181 S N 2.892 118.133 115.700 -0.765 0.000 2.713 181 S HA 0.699 5.167 4.470 -0.003 0.000 0.283 181 S C -2.794 171.356 174.600 -0.750 0.000 1.161 181 S CA -1.354 56.096 58.200 -1.249 0.000 0.999 181 S CB 0.625 62.581 63.200 -2.073 0.000 1.039 181 S HN 0.507 nan 8.310 nan 0.000 0.548 182 P HA 0.047 nan 4.420 nan 0.000 0.264 182 P C 0.976 177.831 177.300 -0.743 0.000 1.179 182 P CA 0.246 62.955 63.100 -0.651 0.000 0.763 182 P CB 0.254 31.383 31.700 -0.952 0.000 0.806 183 T N -1.660 112.637 114.554 -0.427 0.000 3.085 183 T HA -0.062 4.286 4.350 -0.003 0.000 0.263 183 T C 1.001 175.576 174.700 -0.207 0.000 1.127 183 T CA 0.246 62.178 62.100 -0.281 0.000 1.103 183 T CB -0.505 68.297 68.868 -0.110 0.000 0.921 183 T HN 0.574 nan 8.240 nan 0.000 0.510 184 W N 1.014 122.236 121.300 -0.129 0.000 3.405 184 W HA 0.448 5.105 4.660 -0.004 0.000 0.300 184 W C 0.158 176.608 176.519 -0.115 0.000 1.286 184 W CA -0.711 56.571 57.345 -0.105 0.000 1.762 184 W CB -0.776 28.634 29.460 -0.083 0.000 1.087 184 W HN 0.243 nan 8.180 nan 0.000 0.703 185 L N 0.911 121.844 121.223 -0.483 0.000 2.728 185 L HA 0.259 4.597 4.340 -0.003 0.000 0.238 185 L C 0.439 177.042 176.870 -0.446 0.000 1.143 185 L CA 0.362 54.951 54.840 -0.417 0.000 0.937 185 L CB 0.004 41.689 42.059 -0.623 0.000 1.225 185 L HN -0.262 nan 8.230 nan 0.000 0.507 186 K N -0.623 119.551 120.400 -0.378 0.000 2.259 186 K HA 0.292 4.610 4.320 -0.003 0.000 0.249 186 K C 1.093 177.534 176.600 -0.264 0.000 0.942 186 K CA -0.133 55.939 56.287 -0.359 0.000 0.816 186 K CB 1.983 34.279 32.500 -0.339 0.000 1.155 186 K HN -0.097 nan 8.250 nan 0.000 0.428 187 T N -1.731 112.678 114.554 -0.243 0.000 2.803 187 T HA -0.174 4.174 4.350 -0.003 0.000 0.269 187 T C 1.151 175.777 174.700 -0.124 0.000 1.052 187 T CA 1.599 63.594 62.100 -0.175 0.000 1.136 187 T CB -0.277 68.503 68.868 -0.147 0.000 0.864 187 T HN 0.670 nan 8.240 nan 0.000 0.467 188 N N 1.092 119.719 118.700 -0.122 0.000 2.236 188 N HA 0.209 4.947 4.740 -0.003 0.000 0.196 188 N C 1.449 176.919 175.510 -0.067 0.000 1.114 188 N CA 0.368 53.370 53.050 -0.080 0.000 0.859 188 N CB -0.569 37.877 38.487 -0.069 0.000 0.982 188 N HN 0.592 nan 8.380 nan 0.000 0.493 189 G N -0.341 108.408 108.800 -0.085 0.000 2.361 189 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.294 189 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.294 189 G C 0.090 174.961 174.900 -0.048 0.000 1.004 189 G CA 0.674 45.740 45.100 -0.055 0.000 0.870 189 G HN 0.887 nan 8.290 nan 0.000 0.510 190 A N -1.479 121.300 122.820 -0.069 0.000 2.413 190 A HA 0.848 5.166 4.320 -0.003 0.000 0.307 190 A C 1.234 178.781 177.584 -0.062 0.000 1.087 190 A CA 0.206 52.217 52.037 -0.044 0.000 0.750 190 A CB 1.563 20.554 19.000 -0.015 0.000 1.296 190 A HN 1.435 nan 8.150 nan 0.000 0.423 191 V N -0.680 119.213 119.914 -0.036 0.000 2.871 191 V HA 0.071 4.189 4.120 -0.003 0.000 0.256 191 V C 0.640 176.762 176.094 0.045 0.000 1.082 191 V CA 1.656 63.934 62.300 -0.037 0.000 1.105 191 V CB -1.573 30.224 31.823 -0.044 0.000 0.713 191 V HN 0.932 nan 8.190 nan 0.000 0.473 192 N N 0.199 118.953 118.700 0.091 0.000 3.369 192 N HA 0.658 5.396 4.740 -0.003 0.000 0.362 192 N C 0.488 176.054 175.510 0.093 0.000 1.523 192 N CA 0.217 53.358 53.050 0.151 0.000 0.684 192 N CB 0.593 39.218 38.487 0.230 0.000 1.796 192 N HN 0.906 nan 8.380 nan 0.000 0.641 193 G N -0.289 108.585 108.800 0.123 0.000 2.796 193 G HA2 -0.208 3.749 3.960 -0.003 0.000 0.226 193 G HA3 -0.208 3.749 3.960 -0.003 0.000 0.226 193 G C -0.898 174.028 174.900 0.043 0.000 1.381 193 G CA 0.031 45.178 45.100 0.078 0.000 0.867 193 G HN 0.914 nan 8.290 nan 0.000 0.552 194 K N 0.435 120.842 120.400 0.011 0.000 2.316 194 K HA 0.588 4.906 4.320 -0.003 0.000 0.289 194 K C 0.464 177.028 176.600 -0.060 0.000 1.070 194 K CA 0.358 56.630 56.287 -0.026 0.000 0.928 194 K CB 0.167 32.656 32.500 -0.019 0.000 1.039 194 K HN 1.923 nan 8.250 nan 0.000 0.480 195 G N 1.787 110.527 108.800 -0.100 0.000 2.404 195 G HA2 0.283 4.241 3.960 -0.003 0.000 0.298 195 G HA3 0.283 4.241 3.960 -0.003 0.000 0.298 195 G C -1.387 173.376 174.900 -0.227 0.000 1.577 195 G CA -0.564 44.450 45.100 -0.144 0.000 0.847 195 G HN 0.674 nan 8.290 nan 0.000 0.598 196 S N -0.035 115.504 115.700 -0.268 0.000 2.841 196 S HA 0.815 5.283 4.470 -0.003 0.000 0.318 196 S C 0.136 174.468 174.600 -0.448 0.000 1.127 196 S CA -1.016 56.933 58.200 -0.419 0.000 0.883 196 S CB 0.925 63.936 63.200 -0.316 0.000 1.271 196 S HN 0.804 nan 8.310 nan 0.000 0.567 197 L N 1.862 122.728 121.223 -0.595 0.000 2.514 197 L HA 0.145 4.483 4.340 -0.003 0.000 0.280 197 L C 0.816 177.519 176.870 -0.279 0.000 1.223 197 L CA -0.122 54.399 54.840 -0.532 0.000 0.864 197 L CB 0.063 41.645 42.059 -0.795 0.000 1.118 197 L HN 0.706 nan 8.230 nan 0.000 0.494 198 K N 1.949 122.141 120.400 -0.346 0.000 2.118 198 K HA 0.555 4.873 4.320 -0.003 0.000 0.240 198 K C 0.814 177.440 176.600 0.042 0.000 1.035 198 K CA -0.175 55.931 56.287 -0.302 0.000 0.899 198 K CB 0.143 32.234 32.500 -0.682 0.000 1.085 198 K HN 0.730 nan 8.250 nan 0.000 0.498 199 G N 0.403 109.262 108.800 0.097 0.000 2.574 199 G HA2 -0.331 3.626 3.960 -0.003 0.000 0.286 199 G HA3 -0.331 3.626 3.960 -0.003 0.000 0.286 199 G C -0.919 174.055 174.900 0.123 0.000 1.212 199 G CA 0.693 45.925 45.100 0.221 0.000 0.979 199 G HN 0.971 nan 8.290 nan 0.000 0.557 200 Q N -1.567 118.215 119.800 -0.030 0.000 2.472 200 Q HA 0.607 4.945 4.340 -0.003 0.000 0.281 200 Q C -3.256 172.289 176.000 -0.759 0.000 0.997 200 Q CA -2.030 53.553 55.803 -0.367 0.000 0.828 200 Q CB 2.037 30.662 28.738 -0.187 0.000 1.443 200 Q HN 0.452 nan 8.270 nan 0.000 0.390 201 P HA -0.045 nan 4.420 nan 0.000 0.264 201 P C 0.743 177.956 177.300 -0.144 0.000 1.173 201 P CA 2.423 65.300 63.100 -0.371 0.000 0.761 201 P CB 0.281 31.991 31.700 0.017 0.000 0.794 202 G N 1.582 110.392 108.800 0.017 0.000 2.268 202 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.240 202 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.240 202 G C 0.194 175.121 174.900 0.047 0.000 1.010 202 G CA 0.402 45.525 45.100 0.037 0.000 0.618 202 G HN 0.729 nan 8.290 nan 0.000 0.516 203 D N 0.138 120.561 120.400 0.039 0.000 2.447 203 D HA 0.459 5.096 4.640 -0.003 0.000 0.265 203 D C 1.841 178.180 176.300 0.066 0.000 1.250 203 D CA -0.311 53.712 54.000 0.037 0.000 1.046 203 D CB 0.157 40.981 40.800 0.040 0.000 1.095 203 D HN 0.307 nan 8.370 nan 0.000 0.555 204 I N -0.789 119.708 120.570 -0.121 0.000 2.286 204 I HA -0.300 3.868 4.170 -0.003 0.000 0.248 204 I C 1.550 177.690 176.117 0.038 0.000 1.115 204 I CA 1.177 62.362 61.300 -0.190 0.000 1.392 204 I CB -0.080 37.581 38.000 -0.564 0.000 1.065 204 I HN 0.362 nan 8.210 nan 0.000 0.418 205 Y N -0.083 120.407 120.300 0.317 0.000 2.163 205 Y HA -0.275 4.273 4.550 -0.004 0.000 0.288 205 Y C 2.605 178.703 175.900 0.331 0.000 1.136 205 Y CA 1.745 60.072 58.100 0.378 0.000 1.147 205 Y CB -0.805 37.819 38.460 0.273 0.000 0.987 205 Y HN 0.225 nan 8.280 nan 0.000 0.509 206 H N -0.373 118.935 119.070 0.397 0.000 2.387 206 H HA -0.144 4.410 4.556 -0.004 0.000 0.299 206 H C 2.097 177.696 175.328 0.453 0.000 1.090 206 H CA 1.539 57.844 56.048 0.428 0.000 1.332 206 H CB -0.230 29.784 29.762 0.420 0.000 1.386 206 H HN 0.262 nan 8.280 nan 0.000 0.516 207 Q N -0.131 119.931 119.800 0.437 0.000 2.124 207 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 207 Q C 2.205 178.410 176.000 0.341 0.000 0.977 207 Q CA 1.628 57.618 55.803 0.312 0.000 0.850 207 Q CB -0.437 28.420 28.738 0.198 0.000 0.901 207 Q HN 0.493 nan 8.270 nan 0.000 0.429 208 T N 0.611 115.411 114.554 0.412 0.000 2.674 208 T HA -0.170 4.178 4.350 -0.003 0.000 0.265 208 T C 1.265 176.272 174.700 0.512 0.000 1.039 208 T CA 0.985 63.359 62.100 0.457 0.000 1.150 208 T CB -0.515 68.692 68.868 0.565 0.000 0.864 208 T HN 0.495 nan 8.240 nan 0.000 0.427 209 W N 1.704 123.140 121.300 0.227 0.000 2.302 209 W HA -0.292 4.366 4.660 -0.003 0.000 0.320 209 W C 2.648 179.453 176.519 0.476 0.000 1.241 209 W CA 1.181 58.653 57.345 0.212 0.000 1.264 209 W CB -0.317 29.165 29.460 0.036 0.000 1.154 209 W HN 0.318 nan 8.180 nan 0.000 0.483 210 A N 0.653 123.733 122.820 0.434 0.000 1.865 210 A HA -0.253 4.065 4.320 -0.003 0.000 0.217 210 A C 1.874 179.562 177.584 0.174 0.000 1.191 210 A CA 2.537 54.692 52.037 0.197 0.000 0.623 210 A CB -1.383 17.666 19.000 0.082 0.000 0.826 210 A HN 0.256 nan 8.150 nan 0.000 0.444 211 R N -2.178 118.439 120.500 0.193 0.000 2.134 211 R HA -0.228 4.110 4.340 -0.003 0.000 0.248 211 R C 2.104 178.470 176.300 0.110 0.000 1.143 211 R CA 1.920 58.100 56.100 0.133 0.000 0.957 211 R CB -1.754 28.636 30.300 0.151 0.000 0.867 211 R HN 0.860 nan 8.270 nan 0.000 0.441 212 Y N -0.180 120.154 120.300 0.057 0.000 2.151 212 Y HA -0.284 4.264 4.550 -0.003 0.000 0.284 212 Y C 1.938 177.771 175.900 -0.113 0.000 1.166 212 Y CA 2.104 60.211 58.100 0.012 0.000 1.163 212 Y CB -0.406 38.121 38.460 0.111 0.000 0.974 212 Y HN 0.195 nan 8.280 nan 0.000 0.511 213 F N -1.025 118.870 119.950 -0.092 0.000 2.126 213 F HA -0.266 4.259 4.527 -0.004 0.000 0.299 213 F C 2.363 178.082 175.800 -0.135 0.000 1.096 213 F CA 1.721 59.633 58.000 -0.147 0.000 1.255 213 F CB -1.022 37.839 39.000 -0.232 0.000 0.997 213 F HN -0.121 nan 8.300 nan 0.000 0.479 214 V N -0.186 119.764 119.914 0.061 0.000 2.358 214 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 214 V C 2.449 178.453 176.094 -0.150 0.000 1.047 214 V CA 1.516 63.817 62.300 0.003 0.000 1.035 214 V CB -0.514 31.342 31.823 0.056 0.000 0.658 214 V HN 0.200 nan 8.190 nan 0.000 0.452 215 K N -0.423 119.751 120.400 -0.376 0.000 2.103 215 K HA -0.180 4.138 4.320 -0.003 0.000 0.207 215 K C 2.053 178.193 176.600 -0.767 0.000 1.048 215 K CA 1.703 57.503 56.287 -0.812 0.000 0.930 215 K CB -0.598 30.903 32.500 -1.664 0.000 0.716 215 K HN 0.556 nan 8.250 nan 0.000 0.444 216 F N 1.634 121.204 119.950 -0.633 0.000 2.084 216 F HA -0.122 4.403 4.527 -0.003 0.000 0.296 216 F C 2.009 177.708 175.800 -0.167 0.000 1.111 216 F CA 1.112 58.984 58.000 -0.215 0.000 1.224 216 F CB -0.377 38.506 39.000 -0.196 0.000 0.991 216 F HN -0.142 nan 8.300 nan 0.000 0.471 217 L N 0.282 121.292 121.223 -0.355 0.000 2.042 217 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 217 L C 2.271 178.954 176.870 -0.312 0.000 1.076 217 L CA 1.544 56.056 54.840 -0.546 0.000 0.749 217 L CB -0.912 40.603 42.059 -0.906 0.000 0.893 217 L HN 0.167 nan 8.230 nan 0.000 0.432 218 D N 0.136 120.484 120.400 -0.086 0.000 2.104 218 D HA -0.196 4.441 4.640 -0.003 0.000 0.194 218 D C 2.192 178.498 176.300 0.010 0.000 0.994 218 D CA 1.675 55.723 54.000 0.081 0.000 0.830 218 D CB -0.040 40.776 40.800 0.027 0.000 0.959 218 D HN 0.354 nan 8.370 nan 0.000 0.452 219 A N 0.252 123.037 122.820 -0.058 0.000 1.858 219 A HA -0.210 4.108 4.320 -0.003 0.000 0.216 219 A C 2.148 179.756 177.584 0.039 0.000 1.190 219 A CA 1.170 53.212 52.037 0.009 0.000 0.617 219 A CB -1.165 17.851 19.000 0.027 0.000 0.827 219 A HN 0.210 nan 8.150 nan 0.000 0.443 220 Y N 0.074 120.225 120.300 -0.249 0.000 2.256 220 Y HA -0.139 4.409 4.550 -0.003 0.000 0.288 220 Y C 2.885 178.804 175.900 0.032 0.000 1.155 220 Y CA 0.845 58.864 58.100 -0.135 0.000 1.203 220 Y CB -0.532 37.816 38.460 -0.187 0.000 0.980 220 Y HN 0.345 nan 8.280 nan 0.000 0.530 221 A N -0.092 122.817 122.820 0.148 0.000 1.933 221 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 221 A C 2.045 179.684 177.584 0.091 0.000 1.175 221 A CA 1.807 53.927 52.037 0.138 0.000 0.628 221 A CB -0.652 18.457 19.000 0.182 0.000 0.814 221 A HN 0.503 nan 8.150 nan 0.000 0.444 222 E N -1.081 119.156 120.200 0.062 0.000 2.209 222 E HA -0.204 4.144 4.350 -0.003 0.000 0.196 222 E C 0.726 177.256 176.600 -0.117 0.000 0.993 222 E CA 1.239 57.614 56.400 -0.042 0.000 0.819 222 E CB -0.165 29.478 29.700 -0.095 0.000 0.745 222 E HN 0.834 nan 8.360 nan 0.000 0.477 223 H N 0.077 119.131 119.070 -0.027 0.000 2.537 223 H HA 0.179 4.733 4.556 -0.003 0.000 0.295 223 H C -0.475 174.916 175.328 0.104 0.000 1.054 223 H CA -0.086 55.965 56.048 0.006 0.000 1.156 223 H CB 0.298 30.014 29.762 -0.076 0.000 1.468 223 H HN -0.080 nan 8.280 nan 0.000 0.551 224 K N 0.463 120.951 120.400 0.147 0.000 3.150 224 K HA -0.183 4.135 4.320 -0.003 0.000 0.267 224 K C -0.980 175.715 176.600 0.158 0.000 1.028 224 K CA 0.454 56.825 56.287 0.140 0.000 0.753 224 K CB -1.945 30.629 32.500 0.124 0.000 1.288 224 K HN 0.433 nan 8.250 nan 0.000 0.473 225 L N 0.773 122.063 121.223 0.112 0.000 2.406 225 L HA 0.195 4.533 4.340 -0.003 0.000 0.272 225 L C 0.034 176.927 176.870 0.038 0.000 0.980 225 L CA -0.703 54.153 54.840 0.026 0.000 0.831 225 L CB 2.188 44.247 42.059 -0.001 0.000 1.253 225 L HN -0.036 nan 8.230 nan 0.000 0.406 226 Q N 2.185 121.968 119.800 -0.028 0.000 2.309 226 Q HA 0.582 4.920 4.340 -0.003 0.000 0.264 226 Q C -0.889 175.058 176.000 -0.089 0.000 1.008 226 Q CA -0.684 55.142 55.803 0.039 0.000 0.853 226 Q CB 2.942 31.718 28.738 0.064 0.000 1.314 226 Q HN 0.320 nan 8.270 nan 0.000 0.448 227 F N 0.576 120.530 119.950 0.007 0.000 2.385 227 F HA 0.349 4.874 4.527 -0.003 0.000 0.336 227 F C 0.907 176.749 175.800 0.070 0.000 1.100 227 F CA -0.959 57.060 58.000 0.032 0.000 1.116 227 F CB 0.840 39.831 39.000 -0.015 0.000 1.166 227 F HN 0.898 nan 8.300 nan 0.000 0.511 228 W N 3.592 124.924 121.300 0.054 0.000 2.409 228 W HA 0.334 4.992 4.660 -0.003 0.000 0.299 228 W C -0.061 176.451 176.519 -0.012 0.000 1.203 228 W CA 1.181 58.523 57.345 -0.005 0.000 1.298 228 W CB -0.079 29.354 29.460 -0.046 0.000 1.127 228 W HN 0.447 nan 8.180 nan 0.000 0.528 229 A N -0.151 122.472 122.820 -0.329 0.000 2.602 229 A HA 0.619 4.937 4.320 -0.003 0.000 0.290 229 A C -1.298 176.130 177.584 -0.260 0.000 1.114 229 A CA -0.217 51.430 52.037 -0.650 0.000 0.683 229 A CB 0.929 19.020 19.000 -1.515 0.000 1.281 229 A HN 0.571 nan 8.150 nan 0.000 0.416 230 V N -1.680 118.065 119.914 -0.281 0.000 3.007 230 V HA 0.933 5.051 4.120 -0.003 0.000 0.311 230 V C -0.111 175.878 176.094 -0.175 0.000 1.120 230 V CA 0.034 62.236 62.300 -0.164 0.000 0.980 230 V CB 1.314 33.096 31.823 -0.068 0.000 1.033 230 V HN 1.730 nan 8.190 nan 0.000 0.429 231 T N 0.290 114.779 114.554 -0.108 0.000 2.928 231 T HA 0.723 5.071 4.350 -0.003 0.000 0.284 231 T C 1.139 175.810 174.700 -0.047 0.000 1.008 231 T CA 0.023 62.052 62.100 -0.119 0.000 1.057 231 T CB 1.675 70.463 68.868 -0.135 0.000 1.018 231 T HN 1.674 nan 8.240 nan 0.000 0.493 232 A N 0.914 123.662 122.820 -0.120 0.000 2.067 232 A HA 0.295 4.613 4.320 -0.003 0.000 0.219 232 A C 0.853 178.425 177.584 -0.020 0.000 1.158 232 A CA 1.303 53.267 52.037 -0.122 0.000 0.661 232 A CB -0.754 18.131 19.000 -0.192 0.000 0.801 232 A HN 1.057 nan 8.150 nan 0.000 0.452 233 E N -1.576 118.566 120.200 -0.096 0.000 2.935 233 E HA 0.167 4.515 4.350 -0.003 0.000 0.321 233 E C -1.259 175.180 176.600 -0.269 0.000 1.070 233 E CA -0.373 55.967 56.400 -0.099 0.000 0.882 233 E CB -0.246 29.348 29.700 -0.177 0.000 1.224 233 E HN 0.184 nan 8.360 nan 0.000 0.445 234 N N 3.316 121.763 118.700 -0.422 0.000 2.468 234 N HA 0.127 4.865 4.740 -0.003 0.000 0.265 234 N C -0.800 174.360 175.510 -0.585 0.000 1.199 234 N CA 0.684 53.314 53.050 -0.699 0.000 0.928 234 N CB 0.380 37.930 38.487 -1.561 0.000 1.059 234 N HN 0.620 nan 8.380 nan 0.000 0.467 235 E N 1.691 121.554 120.200 -0.562 0.000 2.273 235 E HA -0.183 4.165 4.350 -0.003 0.000 0.177 235 E C -1.707 174.678 176.600 -0.357 0.000 1.511 235 E CA 0.018 56.115 56.400 -0.506 0.000 0.675 235 E CB -0.440 29.006 29.700 -0.423 0.000 1.094 235 E HN 0.683 nan 8.360 nan 0.000 0.348 236 P HA -0.243 nan 4.420 nan 0.000 0.219 236 P C 1.407 178.694 177.300 -0.022 0.000 1.146 236 P CA 1.846 64.921 63.100 -0.043 0.000 0.808 236 P CB 0.104 31.837 31.700 0.053 0.000 0.779 237 S N -0.306 115.294 115.700 -0.168 0.000 2.414 237 S HA 0.066 4.534 4.470 -0.003 0.000 0.227 237 S C 2.209 176.685 174.600 -0.206 0.000 1.022 237 S CA 0.716 58.864 58.200 -0.088 0.000 0.958 237 S CB -1.308 61.824 63.200 -0.114 0.000 0.797 237 S HN 0.110 nan 8.310 nan 0.000 0.493 238 A N 1.893 124.482 122.820 -0.385 0.000 1.986 238 A HA 0.096 4.414 4.320 -0.003 0.000 0.220 238 A C 2.232 179.420 177.584 -0.660 0.000 1.171 238 A CA 1.601 53.177 52.037 -0.769 0.000 0.640 238 A CB -1.627 16.601 19.000 -1.286 0.000 0.811 238 A HN 0.711 nan 8.150 nan 0.000 0.451 239 G N -1.104 107.482 108.800 -0.357 0.000 2.848 239 G HA2 0.227 4.185 3.960 -0.003 0.000 0.208 239 G HA3 0.227 4.185 3.960 -0.003 0.000 0.208 239 G C 1.064 175.888 174.900 -0.128 0.000 1.152 239 G CA 0.397 45.377 45.100 -0.200 0.000 0.789 239 G HN 0.461 nan 8.290 nan 0.000 0.531 240 L N -0.226 120.931 121.223 -0.111 0.000 2.607 240 L HA 0.312 4.650 4.340 -0.003 0.000 0.228 240 L C -0.048 176.796 176.870 -0.044 0.000 1.123 240 L CA -0.310 54.499 54.840 -0.052 0.000 0.890 240 L CB 0.221 42.277 42.059 -0.004 0.000 1.103 240 L HN 0.029 nan 8.230 nan 0.000 0.468 241 L N 1.000 122.183 121.223 -0.065 0.000 2.259 241 L HA 0.179 4.517 4.340 -0.003 0.000 0.288 241 L C 0.802 177.692 176.870 0.032 0.000 1.051 241 L CA -0.128 54.706 54.840 -0.010 0.000 0.824 241 L CB 0.955 43.016 42.059 0.003 0.000 1.206 241 L HN -0.012 nan 8.230 nan 0.000 0.429 242 S N 3.004 118.715 115.700 0.019 0.000 2.673 242 S HA 0.313 4.781 4.470 -0.003 0.000 0.308 242 S C 1.323 175.943 174.600 0.033 0.000 1.246 242 S CA 0.619 58.831 58.200 0.019 0.000 1.077 242 S CB -0.067 63.136 63.200 0.006 0.000 0.814 242 S HN 1.236 nan 8.310 nan 0.000 0.503 243 G N 3.133 111.954 108.800 0.035 0.000 2.213 243 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.236 243 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.236 243 G C 0.056 174.956 174.900 0.001 0.000 0.991 243 G CA 0.060 45.166 45.100 0.011 0.000 0.629 243 G HN 1.083 nan 8.290 nan 0.000 0.517 244 Y N 2.960 123.206 120.300 -0.090 0.000 2.996 244 Y HA 0.190 4.738 4.550 -0.004 0.000 0.347 244 Y C -0.324 175.487 175.900 -0.149 0.000 1.276 244 Y CA 0.349 58.365 58.100 -0.139 0.000 1.601 244 Y CB 0.941 39.346 38.460 -0.093 0.000 1.193 244 Y HN 0.146 nan 8.280 nan 0.000 0.582 245 P HA -0.001 nan 4.420 nan 0.000 0.234 245 P C -0.380 176.747 177.300 -0.287 0.000 1.175 245 P CA 0.653 63.463 63.100 -0.483 0.000 0.801 245 P CB 0.276 31.603 31.700 -0.621 0.000 0.891 246 F N 0.450 120.192 119.950 -0.347 0.000 2.371 246 F HA 0.281 4.807 4.527 -0.003 0.000 0.329 246 F C 1.093 177.070 175.800 0.295 0.000 1.107 246 F CA -1.492 56.498 58.000 -0.017 0.000 1.137 246 F CB 0.299 39.359 39.000 0.100 0.000 1.214 246 F HN -0.298 nan 8.300 nan 0.000 0.536 247 Q N 1.452 121.602 119.800 0.582 0.000 2.310 247 Q HA 0.127 4.465 4.340 -0.003 0.000 0.315 247 Q C -0.385 175.912 176.000 0.495 0.000 1.081 247 Q CA 0.437 56.511 55.803 0.451 0.000 0.981 247 Q CB 0.298 29.232 28.738 0.327 0.000 1.184 247 Q HN 0.700 nan 8.270 nan 0.000 0.389 248 C N 0.037 119.500 119.300 0.272 0.000 3.314 248 C HA 0.879 5.337 4.460 -0.003 0.000 0.344 248 C C -1.720 173.259 174.990 -0.019 0.000 1.461 248 C CA -1.191 57.909 59.018 0.137 0.000 1.249 248 C CB 0.835 28.642 27.740 0.113 0.000 1.632 248 C HN 0.741 nan 8.230 nan 0.000 0.452 249 L N 1.545 122.723 121.223 -0.074 0.000 2.753 249 L HA 0.672 5.010 4.340 -0.003 0.000 0.259 249 L C 0.130 176.929 176.870 -0.118 0.000 0.958 249 L CA 0.381 55.121 54.840 -0.166 0.000 0.955 249 L CB 1.041 43.007 42.059 -0.155 0.000 1.317 249 L HN 1.394 nan 8.230 nan 0.000 0.436 250 G N 3.100 111.755 108.800 -0.241 0.000 2.432 250 G HA2 0.521 4.479 3.960 -0.003 0.000 0.257 250 G HA3 0.521 4.479 3.960 -0.003 0.000 0.257 250 G C -1.196 173.519 174.900 -0.307 0.000 1.238 250 G CA 0.005 45.012 45.100 -0.154 0.000 0.838 250 G HN 0.351 nan 8.290 nan 0.000 0.547 251 F N -0.020 119.893 119.950 -0.061 0.000 2.581 251 F HA 0.380 4.906 4.527 -0.003 0.000 0.311 251 F C 0.784 176.659 175.800 0.126 0.000 1.113 251 F CA -0.818 57.149 58.000 -0.055 0.000 0.935 251 F CB 2.178 41.128 39.000 -0.084 0.000 1.232 251 F HN 0.656 nan 8.300 nan 0.000 0.445 252 T N -0.082 114.626 114.554 0.256 0.000 2.828 252 T HA 0.235 4.583 4.350 -0.003 0.000 0.290 252 T C -1.779 172.752 174.700 -0.283 0.000 1.019 252 T CA -1.580 60.563 62.100 0.072 0.000 1.031 252 T CB 1.296 70.182 68.868 0.030 0.000 1.001 252 T HN 0.375 nan 8.240 nan 0.000 0.531 253 P HA -0.142 nan 4.420 nan 0.000 0.216 253 P C 1.038 177.976 177.300 -0.604 0.000 1.150 253 P CA 1.307 63.466 63.100 -1.568 0.000 0.843 253 P CB 0.148 30.809 31.700 -1.731 0.000 0.787 254 E N -1.215 118.786 120.200 -0.331 0.000 2.077 254 E HA -0.193 4.155 4.350 -0.003 0.000 0.193 254 E C 2.256 178.870 176.600 0.023 0.000 0.989 254 E CA 1.052 57.367 56.400 -0.140 0.000 0.800 254 E CB -1.144 28.502 29.700 -0.090 0.000 0.746 254 E HN 0.518 nan 8.360 nan 0.000 0.452 255 H N -0.213 118.845 119.070 -0.021 0.000 2.387 255 H HA -0.132 4.422 4.556 -0.003 0.000 0.299 255 H C 2.207 177.714 175.328 0.297 0.000 1.090 255 H CA 1.403 57.538 56.048 0.144 0.000 1.332 255 H CB 0.290 30.146 29.762 0.157 0.000 1.386 255 H HN 0.152 nan 8.280 nan 0.000 0.516 256 Q N 0.701 120.671 119.800 0.283 0.000 2.119 256 Q HA -0.165 4.173 4.340 -0.003 0.000 0.201 256 Q C 2.552 178.621 176.000 0.115 0.000 0.972 256 Q CA 1.178 57.078 55.803 0.161 0.000 0.847 256 Q CB -0.051 28.699 28.738 0.020 0.000 0.903 256 Q HN 0.345 nan 8.270 nan 0.000 0.433 257 R N 0.043 120.553 120.500 0.016 0.000 2.091 257 R HA -0.184 4.154 4.340 -0.003 0.000 0.238 257 R C 0.977 177.309 176.300 0.053 0.000 1.136 257 R CA 2.002 58.095 56.100 -0.012 0.000 0.959 257 R CB -0.105 30.151 30.300 -0.073 0.000 0.856 257 R HN 0.404 nan 8.270 nan 0.000 0.437 258 D N -0.393 120.085 120.400 0.131 0.000 2.213 258 D HA -0.114 4.524 4.640 -0.003 0.000 0.205 258 D C 1.563 177.999 176.300 0.227 0.000 0.961 258 D CA 0.602 54.687 54.000 0.141 0.000 0.853 258 D CB -0.350 40.521 40.800 0.120 0.000 0.967 258 D HN 0.175 nan 8.370 nan 0.000 0.496 259 F N 2.031 122.110 119.950 0.216 0.000 2.134 259 F HA -0.120 4.405 4.527 -0.003 0.000 0.299 259 F C 2.059 177.895 175.800 0.060 0.000 1.097 259 F CA 0.994 59.145 58.000 0.251 0.000 1.264 259 F CB -0.462 38.772 39.000 0.388 0.000 1.001 259 F HN -0.161 nan 8.300 nan 0.000 0.479 260 I N 0.223 120.644 120.570 -0.249 0.000 2.142 260 I HA -0.313 3.855 4.170 -0.003 0.000 0.240 260 I C 2.733 178.689 176.117 -0.268 0.000 1.078 260 I CA 1.287 62.346 61.300 -0.402 0.000 1.343 260 I CB -1.104 36.773 38.000 -0.206 0.000 1.046 260 I HN 0.223 nan 8.210 nan 0.000 0.405 261 A N 0.982 123.771 122.820 -0.053 0.000 1.883 261 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 261 A C 2.375 179.965 177.584 0.010 0.000 1.186 261 A CA 1.966 54.043 52.037 0.067 0.000 0.624 261 A CB -0.534 18.503 19.000 0.061 0.000 0.822 261 A HN 0.366 nan 8.150 nan 0.000 0.444 262 R N -1.418 119.063 120.500 -0.031 0.000 2.156 262 R HA 0.092 4.430 4.340 -0.003 0.000 0.207 262 R C 1.044 177.303 176.300 -0.069 0.000 1.040 262 R CA 1.159 57.248 56.100 -0.017 0.000 1.013 262 R CB 0.073 30.392 30.300 0.030 0.000 0.931 262 R HN 0.524 nan 8.270 nan 0.000 0.465 263 D N -0.262 120.049 120.400 -0.148 0.000 3.105 263 D HA -0.030 4.608 4.640 -0.003 0.000 0.291 263 D C 1.603 177.651 176.300 -0.420 0.000 1.218 263 D CA 0.178 54.084 54.000 -0.156 0.000 1.029 263 D CB -0.299 40.582 40.800 0.134 0.000 1.207 263 D HN -0.057 nan 8.370 nan 0.000 0.437 264 L N 1.848 122.569 121.223 -0.837 0.000 2.093 264 L HA 0.112 4.450 4.340 -0.003 0.000 0.208 264 L C 2.046 178.465 176.870 -0.752 0.000 1.085 264 L CA 1.912 56.199 54.840 -0.921 0.000 0.755 264 L CB -0.893 40.355 42.059 -1.352 0.000 0.904 264 L HN 0.085 nan 8.230 nan 0.000 0.435 265 G N -0.457 107.815 108.800 -0.880 0.000 2.464 265 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.214 265 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.214 265 G C -0.610 173.610 174.900 -1.133 0.000 1.218 265 G CA 0.798 45.049 45.100 -1.415 0.000 0.794 265 G HN 0.328 nan 8.290 nan 0.000 0.542 266 P HA -0.100 nan 4.420 nan 0.000 0.216 266 P C 2.084 179.250 177.300 -0.223 0.000 1.157 266 P CA 2.135 65.042 63.100 -0.321 0.000 0.880 266 P CB -0.331 31.271 31.700 -0.164 0.000 0.791 267 T N -0.427 113.984 114.554 -0.240 0.000 2.746 267 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 267 T C 1.807 176.432 174.700 -0.124 0.000 1.039 267 T CA 1.120 63.134 62.100 -0.143 0.000 1.142 267 T CB -0.938 67.857 68.868 -0.122 0.000 0.866 267 T HN 0.052 nan 8.240 nan 0.000 0.444 268 L N 0.633 121.738 121.223 -0.197 0.000 2.056 268 L HA -0.056 4.282 4.340 -0.003 0.000 0.207 268 L C 3.040 179.887 176.870 -0.039 0.000 1.078 268 L CA 1.161 55.930 54.840 -0.119 0.000 0.749 268 L CB -0.629 41.311 42.059 -0.198 0.000 0.901 268 L HN 0.246 nan 8.230 nan 0.000 0.433 269 A N -0.154 122.623 122.820 -0.071 0.000 1.933 269 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 269 A C 1.797 179.397 177.584 0.026 0.000 1.175 269 A CA 1.835 53.890 52.037 0.031 0.000 0.628 269 A CB -0.642 18.406 19.000 0.080 0.000 0.814 269 A HN 0.417 nan 8.150 nan 0.000 0.444 270 N N 0.033 118.726 118.700 -0.011 0.000 2.466 270 N HA 0.047 4.785 4.740 -0.003 0.000 0.211 270 N C -0.013 175.497 175.510 -0.001 0.000 1.256 270 N CA 0.638 53.681 53.050 -0.012 0.000 0.840 270 N CB -0.261 38.215 38.487 -0.019 0.000 1.079 270 N HN 0.522 nan 8.380 nan 0.000 0.466 271 S N -2.697 113.022 115.700 0.031 0.000 2.632 271 S HA 0.254 4.722 4.470 -0.003 0.000 0.289 271 S C 1.149 175.765 174.600 0.027 0.000 1.115 271 S CA -0.318 57.891 58.200 0.014 0.000 0.889 271 S CB 0.901 64.124 63.200 0.039 0.000 1.116 271 S HN 0.179 nan 8.310 nan 0.000 0.486 272 T N -0.945 113.522 114.554 -0.144 0.000 3.155 272 T HA 0.008 4.356 4.350 -0.003 0.000 0.264 272 T C 0.443 174.950 174.700 -0.322 0.000 1.160 272 T CA 0.788 62.777 62.100 -0.184 0.000 1.075 272 T CB -0.768 67.922 68.868 -0.297 0.000 0.921 272 T HN 0.743 nan 8.240 nan 0.000 0.533 273 H N 0.744 119.804 119.070 -0.017 0.000 2.488 273 H HA 0.199 4.753 4.556 -0.004 0.000 0.294 273 H C 1.347 176.598 175.328 -0.129 0.000 1.088 273 H CA 0.275 56.266 56.048 -0.095 0.000 1.086 273 H CB -0.432 29.300 29.762 -0.049 0.000 1.569 273 H HN 0.837 nan 8.280 nan 0.000 0.548 274 H N -0.869 118.218 119.070 0.028 0.000 2.489 274 H HA -0.030 4.524 4.556 -0.004 0.000 0.293 274 H C 1.154 176.479 175.328 -0.006 0.000 1.066 274 H CA 0.984 57.032 56.048 0.001 0.000 1.305 274 H CB 0.101 29.857 29.762 -0.010 0.000 1.386 274 H HN 0.032 nan 8.280 nan 0.000 0.551 275 N N 0.795 119.268 118.700 -0.379 0.000 2.398 275 N HA 0.030 4.768 4.740 -0.003 0.000 0.188 275 N C -0.294 175.131 175.510 -0.142 0.000 1.122 275 N CA 0.134 53.061 53.050 -0.204 0.000 0.866 275 N CB 0.422 38.765 38.487 -0.241 0.000 0.970 275 N HN 0.173 nan 8.380 nan 0.000 0.462 276 V N 3.040 122.882 119.914 -0.119 0.000 2.585 276 V HA 0.012 4.130 4.120 -0.003 0.000 0.296 276 V C 0.836 176.782 176.094 -0.245 0.000 1.035 276 V CA -0.231 61.979 62.300 -0.149 0.000 1.084 276 V CB 0.515 32.284 31.823 -0.090 0.000 0.953 276 V HN 0.098 nan 8.190 nan 0.000 0.483 277 R N 3.451 123.696 120.500 -0.424 0.000 2.582 277 R HA 0.419 4.757 4.340 -0.003 0.000 0.271 277 R C -0.514 175.560 176.300 -0.376 0.000 1.078 277 R CA -0.686 55.124 56.100 -0.483 0.000 1.127 277 R CB 0.543 30.355 30.300 -0.813 0.000 1.038 277 R HN 0.501 nan 8.270 nan 0.000 0.500 278 L N 3.041 124.116 121.223 -0.247 0.000 2.313 278 L HA 0.428 4.766 4.340 -0.003 0.000 0.283 278 L C -1.049 175.709 176.870 -0.187 0.000 1.013 278 L CA -0.261 54.441 54.840 -0.231 0.000 0.816 278 L CB 1.181 43.114 42.059 -0.210 0.000 1.236 278 L HN 0.427 nan 8.230 nan 0.000 0.419 279 L N 5.652 126.741 121.223 -0.224 0.000 2.325 279 L HA 0.617 4.955 4.340 -0.003 0.000 0.278 279 L C 0.207 176.981 176.870 -0.160 0.000 1.023 279 L CA -0.696 54.032 54.840 -0.186 0.000 0.811 279 L CB 1.718 43.642 42.059 -0.226 0.000 1.249 279 L HN 0.741 nan 8.230 nan 0.000 0.431 280 M N 1.475 120.997 119.600 -0.130 0.000 2.792 280 M HA 0.589 5.067 4.480 -0.003 0.000 0.294 280 M C 0.488 176.713 176.300 -0.126 0.000 1.215 280 M CA -0.500 54.734 55.300 -0.109 0.000 0.883 280 M CB 1.632 34.194 32.600 -0.063 0.000 1.620 280 M HN 0.489 nan 8.290 nan 0.000 0.511 281 L N 0.259 121.404 121.223 -0.130 0.000 3.782 281 L HA -0.353 3.985 4.340 -0.003 0.000 0.053 281 L C 0.250 176.873 176.870 -0.412 0.000 4.256 281 L CA 2.931 57.563 54.840 -0.346 0.000 0.725 281 L CB -1.745 40.137 42.059 -0.295 0.000 3.466 281 L HN 1.177 nan 8.230 nan 0.000 0.901 282 D N 0.686 120.906 120.400 -0.300 0.000 2.697 282 D HA -0.102 4.536 4.640 -0.003 0.000 0.238 282 D C -0.419 175.517 176.300 -0.606 0.000 1.152 282 D CA 1.429 55.258 54.000 -0.285 0.000 0.666 282 D CB -0.822 39.829 40.800 -0.249 0.000 1.037 282 D HN 0.709 nan 8.370 nan 0.000 0.423 283 D N -0.754 119.268 120.400 -0.631 0.000 2.692 283 D HA 0.146 4.784 4.640 -0.003 0.000 0.303 283 D C -0.387 175.630 176.300 -0.471 0.000 1.278 283 D CA -0.447 53.085 54.000 -0.780 0.000 0.852 283 D CB 0.782 41.135 40.800 -0.745 0.000 1.375 283 D HN -0.075 nan 8.370 nan 0.000 0.453 284 Q N 0.793 120.382 119.800 -0.352 0.000 2.349 284 Q HA 0.051 4.389 4.340 -0.003 0.000 0.287 284 Q C 1.200 177.108 176.000 -0.153 0.000 1.044 284 Q CA 0.252 55.964 55.803 -0.152 0.000 0.918 284 Q CB 0.464 29.136 28.738 -0.110 0.000 1.242 284 Q HN 0.514 nan 8.270 nan 0.000 0.405 285 R N 1.384 121.840 120.500 -0.074 0.000 2.241 285 R HA -0.152 4.186 4.340 -0.003 0.000 0.224 285 R C 1.640 177.896 176.300 -0.072 0.000 1.101 285 R CA 1.373 57.432 56.100 -0.069 0.000 0.995 285 R CB -0.731 29.551 30.300 -0.030 0.000 0.870 285 R HN 0.513 nan 8.270 nan 0.000 0.463 286 L N -0.855 120.317 121.223 -0.086 0.000 2.456 286 L HA 0.061 4.399 4.340 -0.003 0.000 0.224 286 L C 1.662 178.516 176.870 -0.027 0.000 1.148 286 L CA 1.269 56.070 54.840 -0.065 0.000 0.825 286 L CB -0.362 41.642 42.059 -0.090 0.000 0.937 286 L HN 0.053 nan 8.230 nan 0.000 0.450 287 L N -0.049 121.138 121.223 -0.061 0.000 2.622 287 L HA 0.135 4.473 4.340 -0.003 0.000 0.233 287 L C 0.588 177.540 176.870 0.137 0.000 1.156 287 L CA 0.140 54.990 54.840 0.018 0.000 0.866 287 L CB -0.361 41.513 42.059 -0.310 0.000 0.980 287 L HN 0.261 nan 8.230 nan 0.000 0.448 288 L N 0.887 122.149 121.223 0.065 0.000 2.331 288 L HA 0.312 4.650 4.340 -0.003 0.000 0.275 288 L C -1.431 175.499 176.870 0.101 0.000 1.022 288 L CA -1.495 53.402 54.840 0.096 0.000 0.812 288 L CB 1.665 43.749 42.059 0.042 0.000 1.257 288 L HN -0.199 nan 8.230 nan 0.000 0.435 289 P HA -0.027 nan 4.420 nan 0.000 0.255 289 P C 0.880 178.308 177.300 0.213 0.000 1.248 289 P CA 0.410 63.613 63.100 0.170 0.000 0.807 289 P CB 0.146 31.954 31.700 0.180 0.000 1.150 290 H N -0.220 118.930 119.070 0.133 0.000 2.289 290 H HA -0.176 4.378 4.556 -0.004 0.000 0.296 290 H C 1.498 176.899 175.328 0.123 0.000 1.091 290 H CA 2.214 58.334 56.048 0.120 0.000 1.274 290 H CB -0.888 28.942 29.762 0.114 0.000 1.364 290 H HN 0.007 nan 8.280 nan 0.000 0.490 291 W N 0.549 121.782 121.300 -0.111 0.000 2.342 291 W HA -0.146 4.512 4.660 -0.003 0.000 0.297 291 W C 2.896 179.278 176.519 -0.229 0.000 1.213 291 W CA 2.296 59.522 57.345 -0.199 0.000 1.251 291 W CB -0.785 28.605 29.460 -0.115 0.000 1.136 291 W HN 0.398 nan 8.180 nan 0.000 0.526 292 A N -0.190 122.642 122.820 0.020 0.000 1.969 292 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 292 A C 1.953 179.324 177.584 -0.355 0.000 1.169 292 A CA 1.598 53.491 52.037 -0.240 0.000 0.635 292 A CB -0.489 18.348 19.000 -0.270 0.000 0.810 292 A HN 0.297 nan 8.150 nan 0.000 0.445 293 K N -0.376 119.975 120.400 -0.081 0.000 2.025 293 K HA -0.043 4.275 4.320 -0.003 0.000 0.207 293 K C 1.895 178.445 176.600 -0.083 0.000 1.049 293 K CA 1.378 57.703 56.287 0.064 0.000 0.933 293 K CB -0.398 32.170 32.500 0.114 0.000 0.714 293 K HN 0.305 nan 8.250 nan 0.000 0.438 294 V N 1.291 121.059 119.914 -0.244 0.000 2.295 294 V HA -0.200 3.918 4.120 -0.003 0.000 0.246 294 V C 2.312 178.276 176.094 -0.216 0.000 1.049 294 V CA 1.502 63.635 62.300 -0.279 0.000 1.024 294 V CB -0.288 31.243 31.823 -0.486 0.000 0.648 294 V HN 0.067 nan 8.190 nan 0.000 0.447 295 V N -0.560 119.214 119.914 -0.235 0.000 2.407 295 V HA -0.083 4.035 4.120 -0.003 0.000 0.245 295 V C 2.076 178.069 176.094 -0.168 0.000 1.041 295 V CA 1.496 63.688 62.300 -0.181 0.000 1.040 295 V CB -0.331 31.403 31.823 -0.149 0.000 0.671 295 V HN 0.422 nan 8.190 nan 0.000 0.455 296 L N 0.514 121.586 121.223 -0.253 0.000 2.446 296 L HA -0.004 4.334 4.340 -0.003 0.000 0.219 296 L C 2.360 179.207 176.870 -0.038 0.000 1.116 296 L CA 1.284 55.975 54.840 -0.250 0.000 0.844 296 L CB -0.597 41.066 42.059 -0.660 0.000 0.970 296 L HN 0.510 nan 8.230 nan 0.000 0.457 297 T N -4.369 110.199 114.554 0.023 0.000 3.194 297 T HA -0.042 4.306 4.350 -0.003 0.000 0.251 297 T C 0.492 175.200 174.700 0.014 0.000 1.132 297 T CA -0.170 61.977 62.100 0.079 0.000 1.028 297 T CB -0.306 68.618 68.868 0.094 0.000 0.976 297 T HN 0.036 nan 8.240 nan 0.000 0.535 298 D N 2.215 122.603 120.400 -0.020 0.000 2.427 298 D HA 0.271 4.909 4.640 -0.003 0.000 0.226 298 D C -1.645 174.633 176.300 -0.037 0.000 1.076 298 D CA -2.686 51.297 54.000 -0.028 0.000 0.849 298 D CB 2.137 42.915 40.800 -0.036 0.000 1.052 298 D HN -0.016 nan 8.370 nan 0.000 0.515 299 P HA -0.122 nan 4.420 nan 0.000 0.221 299 P C 0.776 178.019 177.300 -0.094 0.000 1.145 299 P CA 0.753 63.816 63.100 -0.060 0.000 0.795 299 P CB 0.614 32.283 31.700 -0.052 0.000 0.775 300 E N -0.380 119.780 120.200 -0.066 0.000 2.274 300 E HA -0.006 4.342 4.350 -0.003 0.000 0.194 300 E C 1.980 178.567 176.600 -0.021 0.000 0.996 300 E CA 0.926 57.289 56.400 -0.061 0.000 0.840 300 E CB -0.619 29.075 29.700 -0.010 0.000 0.772 300 E HN 0.249 nan 8.360 nan 0.000 0.491 301 A N 1.131 123.943 122.820 -0.013 0.000 1.871 301 A HA 0.205 4.523 4.320 -0.003 0.000 0.211 301 A C 2.379 179.949 177.584 -0.023 0.000 1.207 301 A CA 1.230 53.284 52.037 0.029 0.000 0.620 301 A CB -0.635 18.357 19.000 -0.014 0.000 0.860 301 A HN 0.223 nan 8.150 nan 0.000 0.450 302 A N 1.472 124.247 122.820 -0.075 0.000 1.948 302 A HA -0.246 4.072 4.320 -0.003 0.000 0.220 302 A C 2.059 179.573 177.584 -0.117 0.000 1.177 302 A CA 2.213 54.197 52.037 -0.088 0.000 0.636 302 A CB -0.725 18.233 19.000 -0.070 0.000 0.815 302 A HN 0.700 nan 8.150 nan 0.000 0.449 303 K N -1.706 118.564 120.400 -0.217 0.000 2.360 303 K HA -0.164 4.154 4.320 -0.003 0.000 0.201 303 K C 1.285 177.688 176.600 -0.328 0.000 1.046 303 K CA 1.793 57.893 56.287 -0.311 0.000 0.940 303 K CB -0.448 31.780 32.500 -0.453 0.000 0.748 303 K HN 0.654 nan 8.250 nan 0.000 0.465 304 Y N 0.776 121.029 120.300 -0.078 0.000 2.481 304 Y HA 0.166 4.714 4.550 -0.004 0.000 0.258 304 Y C 0.532 176.369 175.900 -0.104 0.000 1.103 304 Y CA -0.773 57.267 58.100 -0.100 0.000 1.287 304 Y CB 1.145 39.521 38.460 -0.139 0.000 1.108 304 Y HN -0.209 nan 8.280 nan 0.000 0.529 305 V N 1.090 121.026 119.914 0.037 0.000 2.348 305 V HA 0.003 4.121 4.120 -0.003 0.000 0.270 305 V C 0.634 176.730 176.094 0.003 0.000 1.037 305 V CA -0.184 62.106 62.300 -0.016 0.000 0.872 305 V CB 0.797 32.581 31.823 -0.065 0.000 1.002 305 V HN 0.322 nan 8.190 nan 0.000 0.464 306 H N 4.051 123.060 119.070 -0.102 0.000 2.470 306 H HA 0.346 4.900 4.556 -0.004 0.000 0.289 306 H C 0.781 176.066 175.328 -0.072 0.000 1.033 306 H CA 0.990 56.985 56.048 -0.088 0.000 1.331 306 H CB 0.501 30.182 29.762 -0.136 0.000 1.414 306 H HN 0.740 nan 8.280 nan 0.000 0.545 307 G N -0.898 107.805 108.800 -0.160 0.000 2.559 307 G HA2 0.427 4.385 3.960 -0.003 0.000 0.291 307 G HA3 0.427 4.385 3.960 -0.003 0.000 0.291 307 G C -1.666 173.163 174.900 -0.119 0.000 1.424 307 G CA -0.664 44.324 45.100 -0.187 0.000 0.786 307 G HN 0.124 nan 8.290 nan 0.000 0.485 308 I N 1.029 121.550 120.570 -0.082 0.000 2.418 308 I HA 0.568 4.736 4.170 -0.003 0.000 0.287 308 I C 0.400 176.495 176.117 -0.036 0.000 1.008 308 I CA -0.852 60.405 61.300 -0.072 0.000 1.104 308 I CB 1.966 39.926 38.000 -0.066 0.000 1.264 308 I HN 0.657 nan 8.210 nan 0.000 0.438 309 A N 6.772 129.561 122.820 -0.051 0.000 2.301 309 A HA 0.776 5.094 4.320 -0.003 0.000 0.298 309 A C -0.271 177.287 177.584 -0.042 0.000 1.185 309 A CA -0.458 51.581 52.037 0.002 0.000 0.830 309 A CB 0.936 19.935 19.000 -0.003 0.000 1.112 309 A HN 0.601 nan 8.150 nan 0.000 0.508 310 V N 0.633 120.536 119.914 -0.018 0.000 2.864 310 V HA 0.611 4.729 4.120 -0.003 0.000 0.314 310 V C -0.340 175.804 176.094 0.083 0.000 1.073 310 V CA -0.825 61.468 62.300 -0.011 0.000 0.956 310 V CB 1.338 33.154 31.823 -0.012 0.000 1.023 310 V HN 0.910 nan 8.190 nan 0.000 0.435 311 H N 1.691 120.682 119.070 -0.131 0.000 2.502 311 H HA 0.293 4.847 4.556 -0.003 0.000 0.338 311 H C -0.544 174.850 175.328 0.110 0.000 1.155 311 H CA -0.461 55.521 56.048 -0.110 0.000 1.237 311 H CB 1.872 31.563 29.762 -0.118 0.000 1.534 311 H HN 0.794 nan 8.280 nan 0.000 0.523 312 W N 0.833 122.154 121.300 0.035 0.000 2.525 312 W HA -0.116 4.542 4.660 -0.004 0.000 0.288 312 W C 1.915 178.502 176.519 0.114 0.000 1.200 312 W CA -0.014 57.349 57.345 0.031 0.000 1.349 312 W CB -0.995 28.446 29.460 -0.032 0.000 1.102 312 W HN 0.699 nan 8.180 nan 0.000 0.558 313 Y N 0.895 121.355 120.300 0.266 0.000 2.182 313 Y HA -0.301 4.247 4.550 -0.004 0.000 0.253 313 Y C 1.646 177.676 175.900 0.218 0.000 1.302 313 Y CA 2.055 60.291 58.100 0.225 0.000 1.057 313 Y CB -0.904 37.670 38.460 0.191 0.000 0.863 313 Y HN -0.196 nan 8.280 nan 0.000 0.517 314 L N 0.579 121.855 121.223 0.088 0.000 3.073 314 L HA 0.104 4.442 4.340 -0.003 0.000 0.242 314 L C 0.815 177.511 176.870 -0.290 0.000 1.317 314 L CA -0.152 54.544 54.840 -0.240 0.000 1.081 314 L CB -0.119 41.829 42.059 -0.185 0.000 1.456 314 L HN 0.118 nan 8.230 nan 0.000 0.525 315 D N 0.844 121.186 120.400 -0.097 0.000 2.178 315 D HA -0.184 4.454 4.640 -0.003 0.000 0.202 315 D C 1.989 178.231 176.300 -0.097 0.000 0.974 315 D CA 1.235 55.191 54.000 -0.074 0.000 0.841 315 D CB 0.061 40.842 40.800 -0.032 0.000 0.953 315 D HN 0.479 nan 8.370 nan 0.000 0.478 316 F N 0.182 120.107 119.950 -0.042 0.000 2.333 316 F HA -0.024 4.501 4.527 -0.003 0.000 0.300 316 F C 1.827 177.618 175.800 -0.015 0.000 1.083 316 F CA 0.619 58.603 58.000 -0.027 0.000 1.395 316 F CB -0.901 38.082 39.000 -0.027 0.000 1.056 316 F HN -0.110 nan 8.300 nan 0.000 0.529 317 L N 0.378 121.224 121.223 -0.629 0.000 2.291 317 L HA 0.174 4.512 4.340 -0.003 0.000 0.214 317 L C 0.822 177.597 176.870 -0.158 0.000 1.120 317 L CA 0.567 55.187 54.840 -0.368 0.000 0.799 317 L CB -0.664 41.112 42.059 -0.471 0.000 0.925 317 L HN 0.360 nan 8.230 nan 0.000 0.446 318 A N -0.092 122.647 122.820 -0.136 0.000 2.485 318 A HA 0.542 4.860 4.320 -0.003 0.000 0.285 318 A C -2.616 174.924 177.584 -0.074 0.000 1.045 318 A CA -1.050 50.936 52.037 -0.085 0.000 0.792 318 A CB 0.669 19.617 19.000 -0.088 0.000 1.307 318 A HN -0.217 nan 8.150 nan 0.000 0.406 319 P HA 0.135 nan 4.420 nan 0.000 0.265 319 P C 1.181 178.394 177.300 -0.146 0.000 1.187 319 P CA 0.754 63.810 63.100 -0.074 0.000 0.766 319 P CB 0.863 32.531 31.700 -0.054 0.000 0.820 320 A N 4.220 126.912 122.820 -0.214 0.000 1.908 320 A HA -0.229 4.089 4.320 -0.003 0.000 0.218 320 A C 2.182 179.390 177.584 -0.627 0.000 1.181 320 A CA 1.623 53.424 52.037 -0.394 0.000 0.627 320 A CB -1.025 17.708 19.000 -0.444 0.000 0.818 320 A HN 0.554 nan 8.150 nan 0.000 0.445 321 K N -0.305 119.700 120.400 -0.658 0.000 2.063 321 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 321 K C 2.013 178.486 176.600 -0.211 0.000 1.048 321 K CA 1.509 57.497 56.287 -0.499 0.000 0.928 321 K CB -0.325 32.072 32.500 -0.172 0.000 0.713 321 K HN 0.415 nan 8.250 nan 0.000 0.442 322 A N 0.235 122.971 122.820 -0.141 0.000 2.167 322 A HA -0.052 4.266 4.320 -0.003 0.000 0.214 322 A C 1.776 179.334 177.584 -0.043 0.000 1.151 322 A CA 1.642 53.643 52.037 -0.060 0.000 0.735 322 A CB -0.224 18.752 19.000 -0.040 0.000 0.802 322 A HN 0.614 nan 8.150 nan 0.000 0.467 323 T N -2.549 111.956 114.554 -0.081 0.000 3.499 323 T HA 0.192 4.540 4.350 -0.003 0.000 0.227 323 T C 1.749 176.438 174.700 -0.017 0.000 0.946 323 T CA 0.570 62.647 62.100 -0.040 0.000 1.368 323 T CB -0.740 68.094 68.868 -0.055 0.000 1.227 323 T HN 0.098 nan 8.240 nan 0.000 0.398 324 L N 1.599 122.789 121.223 -0.054 0.000 2.046 324 L HA 0.157 4.495 4.340 -0.003 0.000 0.208 324 L C 3.117 180.045 176.870 0.096 0.000 1.077 324 L CA 1.621 56.473 54.840 0.021 0.000 0.747 324 L CB -1.192 40.880 42.059 0.021 0.000 0.896 324 L HN 0.571 nan 8.230 nan 0.000 0.432 325 G N -0.207 108.585 108.800 -0.013 0.000 2.421 325 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.216 325 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.216 325 G C 1.503 176.503 174.900 0.168 0.000 1.171 325 G CA 0.936 46.133 45.100 0.161 0.000 0.775 325 G HN 0.345 nan 8.290 nan 0.000 0.543 326 E N 0.377 120.625 120.200 0.080 0.000 2.072 326 E HA -0.072 4.276 4.350 -0.003 0.000 0.191 326 E C 2.622 179.287 176.600 0.108 0.000 0.985 326 E CA 1.688 58.134 56.400 0.078 0.000 0.801 326 E CB -0.631 29.100 29.700 0.050 0.000 0.750 326 E HN 0.302 nan 8.360 nan 0.000 0.452 327 T N -0.610 114.028 114.554 0.141 0.000 2.759 327 T HA -0.191 4.157 4.350 -0.003 0.000 0.269 327 T C 1.501 176.340 174.700 0.231 0.000 1.042 327 T CA 1.621 63.848 62.100 0.213 0.000 1.140 327 T CB -0.564 68.405 68.868 0.168 0.000 0.864 327 T HN 0.397 nan 8.240 nan 0.000 0.455 328 H N 1.205 120.322 119.070 0.078 0.000 2.353 328 H HA 0.068 4.622 4.556 -0.004 0.000 0.300 328 H C 2.498 177.791 175.328 -0.058 0.000 1.090 328 H CA 1.722 57.757 56.048 -0.022 0.000 1.327 328 H CB -0.101 29.544 29.762 -0.195 0.000 1.383 328 H HN 0.174 nan 8.280 nan 0.000 0.508 329 R N -0.007 120.462 120.500 -0.052 0.000 2.083 329 R HA -0.113 4.225 4.340 -0.003 0.000 0.237 329 R C 2.259 178.428 176.300 -0.219 0.000 1.137 329 R CA 1.844 57.868 56.100 -0.127 0.000 0.951 329 R CB -0.317 29.975 30.300 -0.014 0.000 0.851 329 R HN 0.404 nan 8.270 nan 0.000 0.434 330 L N -0.619 120.477 121.223 -0.212 0.000 2.201 330 L HA -0.042 4.296 4.340 -0.003 0.000 0.212 330 L C 0.219 176.515 176.870 -0.958 0.000 1.105 330 L CA 0.841 55.366 54.840 -0.525 0.000 0.775 330 L CB 0.161 41.937 42.059 -0.471 0.000 0.913 330 L HN 0.130 nan 8.230 nan 0.000 0.440 331 F N -1.159 118.720 119.950 -0.117 0.000 2.794 331 F HA 0.275 4.799 4.527 -0.004 0.000 0.353 331 F C -1.774 173.917 175.800 -0.183 0.000 1.371 331 F CA -1.344 56.587 58.000 -0.116 0.000 1.173 331 F CB 0.544 39.504 39.000 -0.066 0.000 1.693 331 F HN -0.202 nan 8.300 nan 0.000 0.606 332 P HA -0.068 nan 4.420 nan 0.000 0.226 332 P C 0.333 177.567 177.300 -0.111 0.000 1.153 332 P CA 1.160 64.016 63.100 -0.407 0.000 0.777 332 P CB 0.382 31.828 31.700 -0.424 0.000 0.794 333 N N -0.607 118.080 118.700 -0.022 0.000 2.235 333 N HA 0.052 4.790 4.740 -0.003 0.000 0.209 333 N C -0.180 175.336 175.510 0.009 0.000 1.122 333 N CA 0.378 53.436 53.050 0.013 0.000 0.845 333 N CB 0.248 38.742 38.487 0.012 0.000 1.004 333 N HN 0.049 nan 8.380 nan 0.000 0.499 334 T N 2.391 116.959 114.554 0.023 0.000 2.821 334 T HA 0.305 4.653 4.350 -0.003 0.000 0.307 334 T C 0.575 175.260 174.700 -0.024 0.000 1.034 334 T CA -0.766 61.314 62.100 -0.034 0.000 0.953 334 T CB 0.747 69.598 68.868 -0.029 0.000 0.968 334 T HN 0.128 nan 8.240 nan 0.000 0.462 335 M N 3.237 122.776 119.600 -0.101 0.000 2.252 335 M HA 0.376 4.854 4.480 -0.003 0.000 0.329 335 M C -0.897 175.399 176.300 -0.008 0.000 1.101 335 M CA 0.324 55.602 55.300 -0.035 0.000 1.117 335 M CB -0.231 32.324 32.600 -0.076 0.000 1.563 335 M HN 0.343 nan 8.290 nan 0.000 0.445 336 L N 3.430 124.674 121.223 0.034 0.000 2.309 336 L HA 0.699 5.037 4.340 -0.003 0.000 0.282 336 L C -1.006 175.859 176.870 -0.008 0.000 1.036 336 L CA -0.303 54.548 54.840 0.018 0.000 0.806 336 L CB 1.209 43.282 42.059 0.024 0.000 1.220 336 L HN 0.818 nan 8.230 nan 0.000 0.429 337 F N 2.006 121.832 119.950 -0.208 0.000 2.569 337 F HA 0.683 5.208 4.527 -0.004 0.000 0.312 337 F C -0.440 175.145 175.800 -0.360 0.000 1.109 337 F CA -0.701 57.109 58.000 -0.317 0.000 0.919 337 F CB 1.681 40.593 39.000 -0.146 0.000 1.211 337 F HN 0.409 nan 8.300 nan 0.000 0.446 338 A N 3.379 125.547 122.820 -1.087 0.000 2.506 338 A HA 0.419 4.737 4.320 -0.003 0.000 0.320 338 A C 0.589 177.768 177.584 -0.675 0.000 1.424 338 A CA 0.229 51.791 52.037 -0.792 0.000 1.044 338 A CB -0.277 18.148 19.000 -0.958 0.000 1.140 338 A HN 0.934 nan 8.150 nan 0.000 0.538 339 S N 1.310 116.905 115.700 -0.175 0.000 2.496 339 S HA 0.050 4.517 4.470 -0.003 0.000 0.224 339 S C 0.510 174.948 174.600 -0.270 0.000 0.996 339 S CA 0.778 59.002 58.200 0.041 0.000 0.927 339 S CB 0.021 63.313 63.200 0.152 0.000 0.774 339 S HN 0.734 nan 8.310 nan 0.000 0.524 340 E N 0.838 120.681 120.200 -0.594 0.000 2.914 340 E HA 0.543 4.891 4.350 -0.003 0.000 0.246 340 E C -1.139 174.980 176.600 -0.802 0.000 1.146 340 E CA -0.389 55.527 56.400 -0.807 0.000 0.803 340 E CB 0.925 29.718 29.700 -1.512 0.000 1.409 340 E HN 0.395 nan 8.360 nan 0.000 0.392 341 A N 3.305 125.597 122.820 -0.879 0.000 2.807 341 A HA 0.368 4.686 4.320 -0.003 0.000 0.307 341 A C -0.503 176.552 177.584 -0.881 0.000 1.532 341 A CA -0.401 50.655 52.037 -1.635 0.000 1.215 341 A CB -0.234 17.637 19.000 -1.881 0.000 1.127 341 A HN 0.551 nan 8.150 nan 0.000 0.543 342 C N 3.088 122.181 119.300 -0.345 0.000 2.701 342 C HA 0.531 4.989 4.460 -0.003 0.000 0.336 342 C C 1.304 176.478 174.990 0.306 0.000 1.123 342 C CA 0.024 59.071 59.018 0.049 0.000 1.326 342 C CB 0.693 28.515 27.740 0.137 0.000 1.833 342 C HN 1.074 nan 8.230 nan 0.000 0.473 343 V N 3.088 123.206 119.914 0.341 0.000 2.500 343 V HA 0.639 4.757 4.120 -0.003 0.000 0.243 343 V C 1.101 177.372 176.094 0.296 0.000 1.039 343 V CA 1.218 63.712 62.300 0.324 0.000 1.053 343 V CB -0.831 31.084 31.823 0.154 0.000 0.695 343 V HN 2.241 nan 8.190 nan 0.000 0.463 344 G N 0.111 109.100 108.800 0.315 0.000 3.084 344 G HA2 0.087 4.045 3.960 -0.003 0.000 0.543 344 G HA3 0.087 4.045 3.960 -0.003 0.000 0.543 344 G C -0.416 174.520 174.900 0.060 0.000 1.239 344 G CA -0.027 45.168 45.100 0.160 0.000 1.190 344 G HN 0.510 nan 8.290 nan 0.000 0.549 345 S N 0.261 116.026 115.700 0.110 0.000 2.658 345 S HA 0.558 5.026 4.470 -0.003 0.000 0.249 345 S C 0.790 175.261 174.600 -0.215 0.000 1.363 345 S CA 0.397 58.578 58.200 -0.030 0.000 0.964 345 S CB 0.398 63.623 63.200 0.041 0.000 0.973 345 S HN 0.651 nan 8.310 nan 0.000 0.588 346 K N -0.043 120.105 120.400 -0.420 0.000 2.375 346 K HA 0.338 4.656 4.320 -0.003 0.000 0.249 346 K C 0.465 176.630 176.600 -0.726 0.000 0.942 346 K CA -0.506 55.326 56.287 -0.757 0.000 0.806 346 K CB 1.044 32.740 32.500 -1.341 0.000 1.227 346 K HN 0.593 nan 8.250 nan 0.000 0.430 347 F N -0.363 119.341 119.950 -0.411 0.000 2.408 347 F HA -0.041 4.485 4.527 -0.003 0.000 0.300 347 F C 1.154 176.999 175.800 0.075 0.000 1.090 347 F CA 0.422 58.396 58.000 -0.044 0.000 1.427 347 F CB -0.298 38.776 39.000 0.124 0.000 1.070 347 F HN 0.673 nan 8.300 nan 0.000 0.549 348 W N 0.852 121.876 121.300 -0.460 0.000 2.996 348 W HA 0.379 5.037 4.660 -0.004 0.000 0.270 348 W C 0.265 176.718 176.519 -0.110 0.000 1.280 348 W CA -0.427 56.765 57.345 -0.256 0.000 1.549 348 W CB -0.722 28.499 29.460 -0.399 0.000 1.079 348 W HN -0.262 nan 8.180 nan 0.000 0.629 349 E N 2.991 122.813 120.200 -0.631 0.000 2.413 349 E HA -0.072 4.276 4.350 -0.003 0.000 0.263 349 E C 0.466 176.999 176.600 -0.112 0.000 1.015 349 E CA 0.237 56.425 56.400 -0.352 0.000 0.916 349 E CB 0.467 29.895 29.700 -0.454 0.000 0.947 349 E HN 0.447 nan 8.360 nan 0.000 0.440 350 Q N 1.698 121.486 119.800 -0.021 0.000 2.938 350 Q HA 0.159 4.497 4.340 -0.003 0.000 0.343 350 Q C 0.352 176.357 176.000 0.008 0.000 1.185 350 Q CA -0.193 55.628 55.803 0.030 0.000 0.939 350 Q CB 0.338 29.134 28.738 0.096 0.000 1.480 350 Q HN 0.514 nan 8.270 nan 0.000 0.442 351 S N -0.712 114.987 115.700 -0.002 0.000 4.155 351 S HA -0.192 4.276 4.470 -0.003 0.000 0.604 351 S C 0.367 174.962 174.600 -0.008 0.000 1.871 351 S CA 1.178 59.388 58.200 0.018 0.000 4.248 351 S CB -0.986 62.239 63.200 0.041 0.000 0.206 351 S HN 0.511 nan 8.310 nan 0.000 0.460 352 V N 4.677 124.583 119.914 -0.012 0.000 2.455 352 V HA 0.465 4.583 4.120 -0.003 0.000 0.273 352 V C 0.445 176.461 176.094 -0.131 0.000 1.045 352 V CA 0.638 62.910 62.300 -0.046 0.000 0.976 352 V CB 0.603 32.410 31.823 -0.027 0.000 0.993 352 V HN 0.591 nan 8.190 nan 0.000 0.475 353 R N 5.805 126.165 120.500 -0.234 0.000 2.468 353 R HA 0.492 4.830 4.340 -0.003 0.000 0.302 353 R C -1.460 174.562 176.300 -0.462 0.000 1.041 353 R CA -0.833 54.962 56.100 -0.508 0.000 0.899 353 R CB 0.860 30.605 30.300 -0.924 0.000 1.167 353 R HN 0.577 nan 8.270 nan 0.000 0.483 354 L N 4.128 125.190 121.223 -0.269 0.000 2.565 354 L HA 0.237 4.575 4.340 -0.003 0.000 0.275 354 L C 1.047 177.980 176.870 0.104 0.000 1.137 354 L CA 1.175 55.947 54.840 -0.113 0.000 0.915 354 L CB 0.915 42.757 42.059 -0.362 0.000 1.232 354 L HN 1.175 nan 8.230 nan 0.000 0.473 355 G N 1.868 110.728 108.800 0.100 0.000 2.148 355 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.203 355 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.203 355 G C 0.324 175.347 174.900 0.205 0.000 0.993 355 G CA 0.057 45.280 45.100 0.204 0.000 0.661 355 G HN 0.615 nan 8.290 nan 0.000 0.518 356 S N 0.213 115.959 115.700 0.077 0.000 2.466 356 S HA 0.216 4.684 4.470 -0.003 0.000 0.286 356 S C 1.203 175.876 174.600 0.120 0.000 1.221 356 S CA 0.446 58.681 58.200 0.060 0.000 1.091 356 S CB -0.171 62.964 63.200 -0.108 0.000 0.956 356 S HN 0.482 nan 8.310 nan 0.000 0.501 357 W N 5.037 126.340 121.300 0.004 0.000 2.519 357 W HA -0.086 4.572 4.660 -0.003 0.000 0.266 357 W C 1.411 177.890 176.519 -0.066 0.000 1.253 357 W CA 1.035 58.379 57.345 -0.002 0.000 1.274 357 W CB -0.065 29.390 29.460 -0.007 0.000 1.114 357 W HN 0.847 nan 8.180 nan 0.000 0.596 358 D N 0.362 120.767 120.400 0.009 0.000 2.123 358 D HA -0.152 4.486 4.640 -0.003 0.000 0.200 358 D C 2.081 178.303 176.300 -0.131 0.000 0.976 358 D CA 1.071 55.038 54.000 -0.055 0.000 0.831 358 D CB 0.111 40.912 40.800 0.003 0.000 0.974 358 D HN 0.208 nan 8.370 nan 0.000 0.469 359 R N 0.319 120.753 120.500 -0.110 0.000 2.120 359 R HA -0.059 4.279 4.340 -0.003 0.000 0.234 359 R C 2.452 178.664 176.300 -0.146 0.000 1.123 359 R CA 0.962 57.028 56.100 -0.057 0.000 0.975 359 R CB -0.594 29.692 30.300 -0.024 0.000 0.866 359 R HN 0.157 nan 8.270 nan 0.000 0.446 360 G N 2.108 110.657 108.800 -0.419 0.000 2.545 360 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.217 360 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.217 360 G C 1.517 175.751 174.900 -1.110 0.000 1.218 360 G CA 1.099 45.632 45.100 -0.944 0.000 0.787 360 G HN 0.174 nan 8.290 nan 0.000 0.571 361 M N 0.046 119.058 119.600 -0.980 0.000 2.195 361 M HA -0.150 4.328 4.480 -0.003 0.000 0.260 361 M C 2.673 178.917 176.300 -0.092 0.000 1.066 361 M CA 1.494 56.571 55.300 -0.373 0.000 1.089 361 M CB -0.498 32.011 32.600 -0.152 0.000 1.377 361 M HN 0.325 nan 8.290 nan 0.000 0.411 362 Q N -0.617 119.140 119.800 -0.072 0.000 2.123 362 Q HA -0.150 4.188 4.340 -0.003 0.000 0.199 362 Q C 1.897 177.919 176.000 0.037 0.000 0.966 362 Q CA 1.381 57.196 55.803 0.021 0.000 0.845 362 Q CB -0.169 28.593 28.738 0.041 0.000 0.907 362 Q HN 0.483 nan 8.270 nan 0.000 0.439 363 Y N 0.844 121.112 120.300 -0.053 0.000 2.128 363 Y HA -0.269 4.279 4.550 -0.003 0.000 0.284 363 Y C 2.853 178.746 175.900 -0.012 0.000 1.154 363 Y CA 1.734 59.870 58.100 0.059 0.000 1.149 363 Y CB -0.377 38.177 38.460 0.157 0.000 0.976 363 Y HN 0.182 nan 8.280 nan 0.000 0.505 364 S N -1.584 114.266 115.700 0.249 0.000 2.387 364 S HA -0.218 4.250 4.470 -0.003 0.000 0.226 364 S C 1.838 176.512 174.600 0.122 0.000 1.026 364 S CA 1.183 59.560 58.200 0.294 0.000 0.972 364 S CB -0.904 62.656 63.200 0.600 0.000 0.814 364 S HN 0.585 nan 8.310 nan 0.000 0.477 365 H N 2.344 121.421 119.070 0.011 0.000 2.353 365 H HA -0.044 4.510 4.556 -0.004 0.000 0.298 365 H C 1.997 177.206 175.328 -0.198 0.000 1.103 365 H CA 2.069 58.084 56.048 -0.055 0.000 1.293 365 H CB -0.609 29.120 29.762 -0.055 0.000 1.372 365 H HN 0.438 nan 8.280 nan 0.000 0.501 366 S N -0.467 114.938 115.700 -0.492 0.000 2.387 366 S HA -0.048 4.420 4.470 -0.003 0.000 0.226 366 S C 2.362 176.632 174.600 -0.550 0.000 1.026 366 S CA 1.040 58.738 58.200 -0.838 0.000 0.972 366 S CB -0.120 61.991 63.200 -1.815 0.000 0.814 366 S HN 0.375 nan 8.310 nan 0.000 0.477 367 I N 1.699 121.971 120.570 -0.496 0.000 2.208 367 I HA -0.199 3.969 4.170 -0.003 0.000 0.245 367 I C 2.072 177.946 176.117 -0.406 0.000 1.097 367 I CA 1.254 62.186 61.300 -0.613 0.000 1.363 367 I CB -0.359 36.849 38.000 -1.320 0.000 1.051 367 I HN 0.261 nan 8.210 nan 0.000 0.413 368 I N -0.050 120.334 120.570 -0.310 0.000 2.163 368 I HA -0.265 3.903 4.170 -0.003 0.000 0.240 368 I C 2.552 178.596 176.117 -0.120 0.000 1.081 368 I CA 1.591 62.830 61.300 -0.102 0.000 1.353 368 I CB -0.922 37.092 38.000 0.023 0.000 1.054 368 I HN 0.232 nan 8.210 nan 0.000 0.407 369 T N 0.841 115.258 114.554 -0.228 0.000 2.665 369 T HA -0.220 4.128 4.350 -0.003 0.000 0.268 369 T C 1.677 176.391 174.700 0.024 0.000 1.035 369 T CA 1.880 63.892 62.100 -0.148 0.000 1.151 369 T CB -0.616 68.076 68.868 -0.293 0.000 0.862 369 T HN 0.397 nan 8.240 nan 0.000 0.438 370 N N 0.664 119.404 118.700 0.067 0.000 2.069 370 N HA -0.045 4.693 4.740 -0.003 0.000 0.191 370 N C 1.923 177.562 175.510 0.214 0.000 1.031 370 N CA 1.014 54.215 53.050 0.250 0.000 0.852 370 N CB -0.276 38.577 38.487 0.610 0.000 1.018 370 N HN 0.299 nan 8.380 nan 0.000 0.423 371 L N 1.061 122.403 121.223 0.198 0.000 2.083 371 L HA -0.117 4.221 4.340 -0.003 0.000 0.209 371 L C 1.968 178.763 176.870 -0.125 0.000 1.083 371 L CA 0.820 55.738 54.840 0.130 0.000 0.752 371 L CB -0.231 41.905 42.059 0.128 0.000 0.899 371 L HN 0.197 nan 8.230 nan 0.000 0.433 372 L N -1.711 119.370 121.223 -0.237 0.000 2.622 372 L HA -0.135 4.203 4.340 -0.003 0.000 0.233 372 L C 0.532 176.879 176.870 -0.872 0.000 1.156 372 L CA 0.596 55.106 54.840 -0.550 0.000 0.866 372 L CB -0.176 41.563 42.059 -0.534 0.000 0.980 372 L HN 0.255 nan 8.230 nan 0.000 0.448 373 Y N -1.360 118.745 120.300 -0.326 0.000 2.699 373 Y HA 0.235 4.783 4.550 -0.003 0.000 0.282 373 Y C 0.421 176.175 175.900 -0.244 0.000 1.058 373 Y CA -0.595 57.300 58.100 -0.341 0.000 1.194 373 Y CB -0.044 38.355 38.460 -0.101 0.000 1.193 373 Y HN 0.175 nan 8.280 nan 0.000 0.562 374 H N -2.839 116.170 119.070 -0.102 0.000 3.433 374 H HA -0.141 4.413 4.556 -0.003 0.000 0.197 374 H C -0.012 175.267 175.328 -0.080 0.000 1.059 374 H CA 0.522 56.471 56.048 -0.164 0.000 1.185 374 H CB -1.631 27.876 29.762 -0.425 0.000 1.106 374 H HN 0.083 nan 8.280 nan 0.000 0.329 375 V N 2.586 122.504 119.914 0.008 0.000 2.614 375 V HA 0.082 4.200 4.120 -0.003 0.000 0.291 375 V C 1.963 177.898 176.094 -0.265 0.000 1.049 375 V CA 0.655 62.856 62.300 -0.166 0.000 1.038 375 V CB 1.625 33.278 31.823 -0.283 0.000 0.980 375 V HN 0.320 nan 8.190 nan 0.000 0.481 376 V N 1.599 121.320 119.914 -0.321 0.000 3.471 376 V HA 0.645 4.763 4.120 -0.003 0.000 0.258 376 V C 0.698 176.563 176.094 -0.382 0.000 1.192 376 V CA 1.023 63.210 62.300 -0.188 0.000 1.116 376 V CB -0.010 31.820 31.823 0.012 0.000 0.792 376 V HN 0.963 nan 8.190 nan 0.000 0.459 377 G N -1.632 106.557 108.800 -1.018 0.000 2.623 377 G HA2 0.498 4.456 3.960 -0.003 0.000 0.290 377 G HA3 0.498 4.456 3.960 -0.003 0.000 0.290 377 G C -2.122 171.524 174.900 -2.091 0.000 1.437 377 G CA -0.745 43.636 45.100 -1.199 0.000 0.798 377 G HN 0.190 nan 8.290 nan 0.000 0.488 378 W N 1.411 122.010 121.300 -1.168 0.000 2.900 378 W HA 0.438 5.096 4.660 -0.003 0.000 0.336 378 W C -0.451 175.685 176.519 -0.638 0.000 1.064 378 W CA -0.804 55.972 57.345 -0.948 0.000 1.237 378 W CB 2.507 31.585 29.460 -0.636 0.000 1.391 378 W HN 0.667 nan 8.180 nan 0.000 0.468 379 T N -0.435 113.919 114.554 -0.333 0.000 2.756 379 T HA 0.122 4.470 4.350 -0.003 0.000 0.290 379 T C -0.211 174.367 174.700 -0.203 0.000 0.985 379 T CA -0.603 61.406 62.100 -0.152 0.000 0.955 379 T CB 1.923 70.806 68.868 0.025 0.000 0.930 379 T HN 0.202 nan 8.240 nan 0.000 0.451 380 D N 1.647 121.974 120.400 -0.120 0.000 2.370 380 D HA 0.005 4.643 4.640 -0.003 0.000 0.235 380 D C 0.427 176.800 176.300 0.121 0.000 1.228 380 D CA -0.397 53.611 54.000 0.013 0.000 0.884 380 D CB 0.637 41.555 40.800 0.196 0.000 1.201 380 D HN 0.702 nan 8.370 nan 0.000 0.456 381 W N 1.063 122.305 121.300 -0.095 0.000 1.629 381 W HA 0.051 4.709 4.660 -0.003 0.000 0.623 381 W C 0.574 177.011 176.519 -0.136 0.000 1.622 381 W CA -0.795 56.469 57.345 -0.136 0.000 1.726 381 W CB 0.045 29.407 29.460 -0.163 0.000 3.165 381 W HN 0.237 nan 8.180 nan 0.000 0.794 382 N N 2.583 120.992 118.700 -0.485 0.000 2.223 382 N HA -0.140 4.598 4.740 -0.003 0.000 0.271 382 N C 0.862 176.254 175.510 -0.197 0.000 1.315 382 N CA 0.624 53.319 53.050 -0.591 0.000 0.835 382 N CB 0.696 38.646 38.487 -0.894 0.000 1.066 382 N HN 0.351 nan 8.380 nan 0.000 0.486 383 L N 1.276 122.420 121.223 -0.130 0.000 2.127 383 L HA -0.133 4.205 4.340 -0.003 0.000 0.211 383 L C 1.064 177.988 176.870 0.090 0.000 1.089 383 L CA 1.054 55.867 54.840 -0.044 0.000 0.757 383 L CB -0.131 41.894 42.059 -0.056 0.000 0.899 383 L HN 0.633 nan 8.230 nan 0.000 0.434 384 A N -1.131 121.683 122.820 -0.009 0.000 2.612 384 A HA 0.753 5.071 4.320 -0.003 0.000 0.293 384 A C -1.357 176.198 177.584 -0.049 0.000 1.075 384 A CA -0.466 51.577 52.037 0.010 0.000 0.680 384 A CB 1.459 20.468 19.000 0.014 0.000 1.279 384 A HN -0.031 nan 8.150 nan 0.000 0.411 385 L N 0.801 122.016 121.223 -0.013 0.000 2.479 385 L HA 0.434 4.772 4.340 -0.003 0.000 0.255 385 L C -0.503 176.385 176.870 0.029 0.000 1.026 385 L CA -1.131 53.709 54.840 -0.001 0.000 0.842 385 L CB 2.551 44.609 42.059 -0.001 0.000 1.444 385 L HN 1.033 nan 8.230 nan 0.000 0.409 386 N N 0.036 118.759 118.700 0.039 0.000 2.413 386 N HA 0.350 5.088 4.740 -0.003 0.000 0.266 386 N C -2.420 173.117 175.510 0.044 0.000 1.238 386 N CA -1.668 51.408 53.050 0.043 0.000 0.972 386 N CB 0.023 38.533 38.487 0.039 0.000 1.210 386 N HN 0.164 nan 8.380 nan 0.000 0.547 387 P HA -0.026 nan 4.420 nan 0.000 0.225 387 P C 0.137 177.448 177.300 0.018 0.000 1.148 387 P CA 1.133 64.247 63.100 0.022 0.000 0.779 387 P CB 0.194 31.907 31.700 0.021 0.000 0.780 388 E N -1.391 118.827 120.200 0.030 0.000 2.479 388 E HA 0.251 4.599 4.350 -0.003 0.000 0.193 388 E C 1.329 177.952 176.600 0.038 0.000 1.049 388 E CA 0.501 56.919 56.400 0.030 0.000 0.870 388 E CB -0.710 29.006 29.700 0.027 0.000 0.944 388 E HN 0.116 nan 8.360 nan 0.000 0.492 389 G N -0.410 108.420 108.800 0.051 0.000 2.132 389 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.228 389 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.228 389 G C 0.471 175.446 174.900 0.125 0.000 1.000 389 G CA -0.079 45.074 45.100 0.088 0.000 0.693 389 G HN 0.534 nan 8.290 nan 0.000 0.515 390 G N -0.691 108.158 108.800 0.081 0.000 3.016 390 G HA2 0.871 4.829 3.960 -0.003 0.000 0.270 390 G HA3 0.871 4.829 3.960 -0.003 0.000 0.270 390 G C -2.888 172.060 174.900 0.081 0.000 1.352 390 G CA -0.948 44.188 45.100 0.059 0.000 1.060 390 G HN 0.202 nan 8.290 nan 0.000 0.538 391 P HA 0.183 nan 4.420 nan 0.000 0.285 391 P C -1.164 176.089 177.300 -0.078 0.000 1.259 391 P CA -0.358 62.746 63.100 0.006 0.000 0.794 391 P CB 1.477 33.190 31.700 0.023 0.000 0.940 392 N N 3.275 121.861 118.700 -0.190 0.000 2.430 392 N HA 0.084 4.822 4.740 -0.003 0.000 0.290 392 N C 0.863 176.245 175.510 -0.213 0.000 1.063 392 N CA -0.669 52.122 53.050 -0.433 0.000 0.883 392 N CB 1.269 39.261 38.487 -0.826 0.000 1.465 392 N HN 0.525 nan 8.380 nan 0.000 0.493 393 W N 4.391 125.549 121.300 -0.237 0.000 2.825 393 W HA 0.105 4.762 4.660 -0.004 0.000 0.243 393 W C -0.536 175.930 176.519 -0.088 0.000 1.293 393 W CA 0.072 57.341 57.345 -0.128 0.000 1.403 393 W CB -0.428 28.974 29.460 -0.095 0.000 1.134 393 W HN 0.212 nan 8.180 nan 0.000 0.666 394 V N 0.628 120.107 119.914 -0.726 0.000 2.950 394 V HA 0.313 4.431 4.120 -0.003 0.000 0.231 394 V C 0.539 176.453 176.094 -0.299 0.000 1.205 394 V CA 0.707 62.605 62.300 -0.670 0.000 1.239 394 V CB -0.005 31.340 31.823 -0.796 0.000 1.050 394 V HN 0.007 nan 8.190 nan 0.000 0.498 395 R N 0.785 121.143 120.500 -0.238 0.000 2.664 395 R HA 0.302 4.640 4.340 -0.003 0.000 0.266 395 R C -2.072 174.142 176.300 -0.144 0.000 1.046 395 R CA -0.554 55.470 56.100 -0.125 0.000 0.885 395 R CB 1.637 31.914 30.300 -0.038 0.000 1.254 395 R HN 0.452 nan 8.270 nan 0.000 0.465 396 N N 1.697 120.351 118.700 -0.077 0.000 2.422 396 N HA 0.236 4.974 4.740 -0.003 0.000 0.266 396 N C 0.032 175.579 175.510 0.062 0.000 1.007 396 N CA -0.494 52.541 53.050 -0.026 0.000 0.941 396 N CB 0.785 39.270 38.487 -0.003 0.000 1.115 396 N HN 0.438 nan 8.380 nan 0.000 0.492 397 F N -2.655 117.371 119.950 0.128 0.000 2.817 397 F HA 0.389 4.914 4.527 -0.003 0.000 0.333 397 F C 0.403 176.317 175.800 0.191 0.000 1.085 397 F CA -0.796 57.301 58.000 0.162 0.000 1.170 397 F CB -1.101 38.024 39.000 0.208 0.000 1.066 397 F HN 0.326 nan 8.300 nan 0.000 0.564 398 V N -2.222 117.824 119.914 0.221 0.000 2.864 398 V HA 0.653 4.771 4.120 -0.003 0.000 0.314 398 V C -0.761 175.427 176.094 0.156 0.000 1.073 398 V CA -0.813 61.623 62.300 0.227 0.000 0.956 398 V CB 1.953 33.957 31.823 0.302 0.000 1.023 398 V HN 0.090 nan 8.190 nan 0.000 0.435 399 D N 0.884 121.364 120.400 0.132 0.000 2.451 399 D HA 0.662 5.300 4.640 -0.003 0.000 0.259 399 D C -0.376 175.971 176.300 0.078 0.000 1.201 399 D CA 0.175 54.222 54.000 0.078 0.000 1.028 399 D CB 2.027 42.859 40.800 0.053 0.000 1.095 399 D HN 0.954 nan 8.370 nan 0.000 0.539 400 S N -0.757 114.971 115.700 0.047 0.000 2.537 400 S HA 0.438 4.906 4.470 -0.003 0.000 0.270 400 S C -2.357 172.277 174.600 0.058 0.000 1.142 400 S CA -1.155 57.076 58.200 0.050 0.000 0.870 400 S CB 1.770 64.972 63.200 0.004 0.000 1.112 400 S HN 0.071 nan 8.310 nan 0.000 0.466 401 P HA 0.126 nan 4.420 nan 0.000 0.219 401 P C -0.304 177.078 177.300 0.136 0.000 1.146 401 P CA 1.145 64.314 63.100 0.116 0.000 0.808 401 P CB 0.038 31.876 31.700 0.230 0.000 0.779 402 I N -0.358 120.290 120.570 0.131 0.000 2.466 402 I HA 0.250 4.418 4.170 -0.003 0.000 0.289 402 I C -0.495 175.677 176.117 0.091 0.000 1.026 402 I CA -0.918 60.431 61.300 0.081 0.000 1.078 402 I CB 2.287 40.281 38.000 -0.011 0.000 1.249 402 I HN -0.300 nan 8.210 nan 0.000 0.429 403 I N 6.858 127.511 120.570 0.137 0.000 2.378 403 I HA 0.385 4.553 4.170 -0.003 0.000 0.291 403 I C -0.114 176.073 176.117 0.117 0.000 0.992 403 I CA -0.746 60.634 61.300 0.133 0.000 1.154 403 I CB 1.864 39.966 38.000 0.169 0.000 1.315 403 I HN 0.124 nan 8.210 nan 0.000 0.448 404 V N 5.227 125.180 119.914 0.064 0.000 2.427 404 V HA 0.266 4.384 4.120 -0.003 0.000 0.286 404 V C -0.052 176.051 176.094 0.016 0.000 1.034 404 V CA -0.437 61.880 62.300 0.027 0.000 0.893 404 V CB 1.966 33.800 31.823 0.018 0.000 0.982 404 V HN 0.616 nan 8.190 nan 0.000 0.452 405 D N 3.986 124.360 120.400 -0.043 0.000 2.514 405 D HA 0.348 4.986 4.640 -0.003 0.000 0.267 405 D C 1.178 177.483 176.300 0.009 0.000 1.165 405 D CA -0.302 53.703 54.000 0.008 0.000 0.958 405 D CB 0.591 41.409 40.800 0.031 0.000 0.992 405 D HN 0.456 nan 8.370 nan 0.000 0.506 406 I N 0.731 121.315 120.570 0.022 0.000 2.229 406 I HA -0.367 3.801 4.170 -0.003 0.000 0.250 406 I C 2.466 178.598 176.117 0.025 0.000 1.096 406 I CA 1.747 63.061 61.300 0.023 0.000 1.358 406 I CB -0.520 37.494 38.000 0.024 0.000 1.047 406 I HN 0.385 nan 8.210 nan 0.000 0.422 407 T N -1.298 113.276 114.554 0.034 0.000 2.915 407 T HA -0.148 4.200 4.350 -0.003 0.000 0.269 407 T C 1.445 176.164 174.700 0.033 0.000 1.071 407 T CA 1.065 63.186 62.100 0.035 0.000 1.132 407 T CB -0.187 68.707 68.868 0.045 0.000 0.878 407 T HN 0.400 nan 8.240 nan 0.000 0.479 408 K N 0.772 121.190 120.400 0.030 0.000 2.537 408 K HA 0.188 4.506 4.320 -0.003 0.000 0.206 408 K C -0.058 176.542 176.600 0.001 0.000 1.041 408 K CA 0.044 56.345 56.287 0.024 0.000 1.090 408 K CB 0.340 32.869 32.500 0.047 0.000 0.833 408 K HN 0.178 nan 8.250 nan 0.000 0.493 409 D N 2.047 122.450 120.400 0.005 0.000 2.730 409 D HA -0.170 4.468 4.640 -0.003 0.000 0.227 409 D C -1.074 175.218 176.300 -0.014 0.000 1.196 409 D CA 1.134 55.139 54.000 0.009 0.000 0.620 409 D CB -0.593 40.216 40.800 0.016 0.000 1.012 409 D HN 0.139 nan 8.370 nan 0.000 0.411 410 T N 0.403 114.919 114.554 -0.063 0.000 2.906 410 T HA 0.707 5.055 4.350 -0.003 0.000 0.295 410 T C -0.454 174.102 174.700 -0.239 0.000 1.075 410 T CA -0.658 61.318 62.100 -0.206 0.000 1.005 410 T CB 1.210 69.917 68.868 -0.268 0.000 1.136 410 T HN 0.204 nan 8.240 nan 0.000 0.498 411 F N -0.071 119.626 119.950 -0.422 0.000 2.601 411 F HA 0.781 5.306 4.527 -0.003 0.000 0.309 411 F C -1.972 173.541 175.800 -0.478 0.000 1.089 411 F CA -1.629 56.091 58.000 -0.466 0.000 0.940 411 F CB 0.978 39.841 39.000 -0.229 0.000 1.273 411 F HN 0.495 nan 8.300 nan 0.000 0.450 412 Y N 1.218 121.599 120.300 0.135 0.000 2.352 412 Y HA 0.548 5.095 4.550 -0.004 0.000 0.339 412 Y C -0.308 175.639 175.900 0.079 0.000 0.992 412 Y CA -1.038 57.094 58.100 0.053 0.000 1.100 412 Y CB 1.922 40.414 38.460 0.053 0.000 1.192 412 Y HN 0.473 nan 8.280 nan 0.000 0.458 413 K N 3.893 124.392 120.400 0.164 0.000 2.264 413 K HA 0.211 4.529 4.320 -0.003 0.000 0.277 413 K C -0.322 176.416 176.600 0.231 0.000 1.067 413 K CA -0.638 55.656 56.287 0.011 0.000 0.900 413 K CB 0.701 33.000 32.500 -0.335 0.000 1.124 413 K HN 0.553 nan 8.250 nan 0.000 0.469 414 Q N 2.548 122.473 119.800 0.208 0.000 2.417 414 Q HA 0.053 4.391 4.340 -0.003 0.000 0.241 414 Q C -1.704 174.522 176.000 0.377 0.000 1.008 414 Q CA -1.633 54.313 55.803 0.238 0.000 0.901 414 Q CB 0.357 29.169 28.738 0.123 0.000 1.259 414 Q HN 0.306 nan 8.270 nan 0.000 0.489 415 P HA -0.206 nan 4.420 nan 0.000 0.216 415 P C 1.356 178.848 177.300 0.320 0.000 1.154 415 P CA 1.656 64.987 63.100 0.385 0.000 0.865 415 P CB 0.044 31.874 31.700 0.217 0.000 0.789 416 M N -2.368 117.261 119.600 0.050 0.000 2.147 416 M HA -0.259 4.219 4.480 -0.003 0.000 0.253 416 M C 2.047 178.366 176.300 0.030 0.000 1.075 416 M CA 2.109 57.323 55.300 -0.144 0.000 1.085 416 M CB -1.046 31.314 32.600 -0.399 0.000 1.305 416 M HN -0.073 nan 8.290 nan 0.000 0.409 417 F N -0.102 119.819 119.950 -0.050 0.000 2.161 417 F HA -0.292 4.233 4.527 -0.004 0.000 0.300 417 F C 1.717 177.415 175.800 -0.170 0.000 1.089 417 F CA 1.652 59.553 58.000 -0.165 0.000 1.282 417 F CB -0.286 38.488 39.000 -0.377 0.000 1.010 417 F HN 0.074 nan 8.300 nan 0.000 0.485 418 Y N -0.881 119.628 120.300 0.349 0.000 2.420 418 Y HA -0.092 4.456 4.550 -0.003 0.000 0.292 418 Y C 2.647 178.694 175.900 0.247 0.000 1.119 418 Y CA 1.351 59.618 58.100 0.278 0.000 1.229 418 Y CB -0.988 37.715 38.460 0.404 0.000 1.026 418 Y HN 0.172 nan 8.280 nan 0.000 0.554 419 H N -0.392 118.832 119.070 0.257 0.000 2.357 419 H HA -0.126 4.428 4.556 -0.003 0.000 0.301 419 H C 2.193 177.716 175.328 0.324 0.000 1.082 419 H CA 1.588 57.773 56.048 0.227 0.000 1.342 419 H CB -0.240 29.577 29.762 0.092 0.000 1.389 419 H HN 0.327 nan 8.280 nan 0.000 0.511 420 L N 0.100 121.506 121.223 0.304 0.000 2.012 420 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 420 L C 2.913 179.821 176.870 0.063 0.000 1.073 420 L CA 1.318 56.293 54.840 0.225 0.000 0.748 420 L CB -0.659 41.499 42.059 0.165 0.000 0.891 420 L HN 0.305 nan 8.230 nan 0.000 0.431 421 G N -1.805 106.910 108.800 -0.143 0.000 2.442 421 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.219 421 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.219 421 G C 1.399 176.156 174.900 -0.237 0.000 1.141 421 G CA 0.579 45.492 45.100 -0.311 0.000 0.763 421 G HN 0.443 nan 8.290 nan 0.000 0.554 422 H N -0.842 118.174 119.070 -0.090 0.000 2.518 422 H HA -0.019 4.535 4.556 -0.003 0.000 0.289 422 H C 1.887 177.030 175.328 -0.307 0.000 1.051 422 H CA 1.188 57.162 56.048 -0.123 0.000 1.280 422 H CB 0.086 29.688 29.762 -0.266 0.000 1.380 422 H HN 0.492 nan 8.280 nan 0.000 0.566 423 F N -0.351 119.520 119.950 -0.132 0.000 2.479 423 F HA -0.063 4.462 4.527 -0.003 0.000 0.280 423 F C 2.829 178.172 175.800 -0.762 0.000 0.982 423 F CA 0.636 58.395 58.000 -0.401 0.000 1.276 423 F CB -0.550 38.082 39.000 -0.613 0.000 1.137 423 F HN -0.010 nan 8.300 nan 0.000 0.660 424 S N 0.528 115.768 115.700 -0.767 0.000 2.399 424 S HA -0.245 4.223 4.470 -0.003 0.000 0.231 424 S C 1.954 176.267 174.600 -0.479 0.000 1.022 424 S CA 1.476 59.198 58.200 -0.797 0.000 0.983 424 S CB -0.598 62.425 63.200 -0.296 0.000 0.803 424 S HN 0.401 nan 8.310 nan 0.000 0.480 425 K N 0.241 120.235 120.400 -0.677 0.000 2.167 425 K HA 0.068 4.385 4.320 -0.003 0.000 0.203 425 K C 0.553 176.565 176.600 -0.981 0.000 1.052 425 K CA 1.015 56.719 56.287 -0.972 0.000 0.956 425 K CB -0.114 31.439 32.500 -1.578 0.000 0.735 425 K HN 0.565 nan 8.250 nan 0.000 0.451 426 F N 0.052 119.849 119.950 -0.255 0.000 2.661 426 F HA 0.323 4.848 4.527 -0.003 0.000 0.306 426 F C 0.235 176.028 175.800 -0.011 0.000 1.094 426 F CA -0.445 57.472 58.000 -0.138 0.000 1.254 426 F CB 0.720 39.602 39.000 -0.197 0.000 1.040 426 F HN -0.183 nan 8.300 nan 0.000 0.562 427 I N 3.317 123.925 120.570 0.063 0.000 2.833 427 I HA 0.230 4.398 4.170 -0.003 0.000 0.286 427 I C -2.359 173.836 176.117 0.130 0.000 1.287 427 I CA -1.998 59.380 61.300 0.130 0.000 1.046 427 I CB 0.453 38.581 38.000 0.213 0.000 1.612 427 I HN -0.217 nan 8.210 nan 0.000 0.585 428 P HA -0.045 nan 4.420 nan 0.000 0.270 428 P C -0.007 177.303 177.300 0.015 0.000 1.227 428 P CA -0.052 63.048 63.100 0.000 0.000 0.788 428 P CB 0.761 32.389 31.700 -0.121 0.000 0.926 429 E N -0.025 120.186 120.200 0.019 0.000 2.502 429 E HA 0.155 4.503 4.350 -0.003 0.000 0.261 429 E C 1.097 177.682 176.600 -0.025 0.000 0.974 429 E CA 0.942 57.341 56.400 -0.001 0.000 0.936 429 E CB -0.629 29.051 29.700 -0.034 0.000 0.926 429 E HN 0.769 nan 8.360 nan 0.000 0.459 430 G N 2.949 111.747 108.800 -0.004 0.000 2.232 430 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.226 430 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.226 430 G C 0.206 175.105 174.900 -0.002 0.000 0.996 430 G CA 0.103 45.200 45.100 -0.006 0.000 0.626 430 G HN 0.616 nan 8.290 nan 0.000 0.509 431 S N 0.306 116.002 115.700 -0.007 0.000 2.573 431 S HA 0.460 4.927 4.470 -0.003 0.000 0.277 431 S C 0.155 174.801 174.600 0.077 0.000 1.346 431 S CA 0.477 58.689 58.200 0.021 0.000 1.034 431 S CB 1.590 64.820 63.200 0.050 0.000 0.879 431 S HN 0.671 nan 8.310 nan 0.000 0.528 432 Q N 0.935 120.787 119.800 0.086 0.000 2.353 432 Q HA 0.343 4.680 4.340 -0.003 0.000 0.268 432 Q C -0.729 175.355 176.000 0.141 0.000 1.045 432 Q CA -0.785 55.085 55.803 0.112 0.000 0.811 432 Q CB 1.145 29.935 28.738 0.086 0.000 1.305 432 Q HN 0.503 nan 8.270 nan 0.000 0.447 433 R N 1.837 122.450 120.500 0.190 0.000 2.491 433 R HA 0.288 4.626 4.340 -0.003 0.000 0.283 433 R C -0.363 176.122 176.300 0.308 0.000 1.072 433 R CA 0.177 56.414 56.100 0.229 0.000 1.048 433 R CB 0.622 31.055 30.300 0.222 0.000 0.983 433 R HN 0.544 nan 8.270 nan 0.000 0.450 434 V N 0.047 120.121 119.914 0.266 0.000 3.158 434 V HA 0.747 4.864 4.120 -0.003 0.000 0.311 434 V C 0.323 176.601 176.094 0.307 0.000 1.181 434 V CA -0.988 61.453 62.300 0.236 0.000 1.054 434 V CB 1.431 33.313 31.823 0.098 0.000 1.085 434 V HN 0.785 nan 8.190 nan 0.000 0.446 435 G N -0.002 108.947 108.800 0.249 0.000 2.527 435 G HA2 0.537 4.495 3.960 -0.003 0.000 0.248 435 G HA3 0.537 4.495 3.960 -0.003 0.000 0.248 435 G C -1.029 173.962 174.900 0.151 0.000 1.231 435 G CA -0.105 45.156 45.100 0.268 0.000 0.838 435 G HN 1.413 nan 8.290 nan 0.000 0.570 436 L N 2.462 123.755 121.223 0.117 0.000 2.620 436 L HA 0.437 4.775 4.340 -0.003 0.000 0.261 436 L C -0.263 176.642 176.870 0.058 0.000 0.978 436 L CA -0.791 54.097 54.840 0.080 0.000 0.897 436 L CB 1.761 43.866 42.059 0.076 0.000 1.207 436 L HN 0.656 nan 8.230 nan 0.000 0.425 437 V N 2.715 122.662 119.914 0.054 0.000 2.481 437 V HA 0.979 5.097 4.120 -0.003 0.000 0.286 437 V C 0.420 176.537 176.094 0.038 0.000 1.042 437 V CA 0.155 62.482 62.300 0.045 0.000 0.928 437 V CB 1.342 33.194 31.823 0.049 0.000 0.986 437 V HN 0.999 nan 8.190 nan 0.000 0.462 438 A N 4.094 126.934 122.820 0.034 0.000 2.331 438 A HA 0.592 4.910 4.320 -0.003 0.000 0.283 438 A C 1.222 178.827 177.584 0.035 0.000 1.142 438 A CA 0.084 52.140 52.037 0.032 0.000 0.812 438 A CB 1.053 20.070 19.000 0.028 0.000 1.074 438 A HN 1.842 nan 8.150 nan 0.000 0.497 439 S N 1.117 116.840 115.700 0.040 0.000 2.561 439 S HA 0.108 4.576 4.470 -0.003 0.000 0.225 439 S C 0.479 175.100 174.600 0.035 0.000 0.977 439 S CA 0.773 58.999 58.200 0.043 0.000 0.926 439 S CB -0.503 62.731 63.200 0.058 0.000 0.769 439 S HN 1.041 nan 8.310 nan 0.000 0.533 440 Q N -0.854 118.964 119.800 0.030 0.000 2.776 440 Q HA 0.377 4.715 4.340 -0.003 0.000 0.289 440 Q C -1.529 174.484 176.000 0.023 0.000 0.912 440 Q CA -1.156 54.662 55.803 0.025 0.000 0.789 440 Q CB 0.584 29.335 28.738 0.021 0.000 1.498 440 Q HN 0.051 nan 8.270 nan 0.000 0.408 441 K N 1.163 121.575 120.400 0.021 0.000 2.524 441 K HA 0.069 4.387 4.320 -0.003 0.000 0.279 441 K C -0.839 175.772 176.600 0.018 0.000 0.993 441 K CA 1.038 57.338 56.287 0.021 0.000 1.030 441 K CB 0.158 32.670 32.500 0.019 0.000 0.891 441 K HN 0.769 nan 8.250 nan 0.000 0.488 442 N N 0.834 119.546 118.700 0.020 0.000 2.825 442 N HA 0.176 4.914 4.740 -0.003 0.000 0.253 442 N C -1.068 174.454 175.510 0.019 0.000 1.426 442 N CA -0.813 52.246 53.050 0.016 0.000 0.851 442 N CB 1.036 39.533 38.487 0.017 0.000 1.470 442 N HN 0.249 nan 8.380 nan 0.000 0.517 443 D N -0.359 120.048 120.400 0.012 0.000 2.339 443 D HA 0.210 4.848 4.640 -0.003 0.000 0.217 443 D C -0.081 176.234 176.300 0.025 0.000 1.050 443 D CA 0.267 54.275 54.000 0.013 0.000 0.856 443 D CB 0.061 40.859 40.800 -0.003 0.000 0.922 443 D HN 0.386 nan 8.370 nan 0.000 0.518 444 L N 0.846 122.088 121.223 0.031 0.000 2.379 444 L HA 0.325 4.663 4.340 -0.003 0.000 0.269 444 L C 0.387 177.301 176.870 0.073 0.000 1.084 444 L CA -0.728 54.140 54.840 0.047 0.000 0.802 444 L CB 1.235 43.314 42.059 0.034 0.000 1.175 444 L HN -0.266 nan 8.230 nan 0.000 0.448 445 D N 1.678 122.141 120.400 0.105 0.000 2.198 445 D HA 0.572 5.210 4.640 -0.003 0.000 0.245 445 D C -0.542 175.823 176.300 0.108 0.000 1.079 445 D CA -0.131 53.942 54.000 0.122 0.000 0.854 445 D CB 2.362 43.278 40.800 0.192 0.000 1.148 445 D HN 0.587 nan 8.370 nan 0.000 0.456 446 A N 1.568 124.439 122.820 0.085 0.000 2.498 446 A HA 0.704 5.022 4.320 -0.003 0.000 0.298 446 A C -1.192 176.440 177.584 0.080 0.000 1.075 446 A CA -0.770 51.319 52.037 0.086 0.000 0.714 446 A CB 2.290 21.330 19.000 0.066 0.000 1.299 446 A HN 0.378 nan 8.150 nan 0.000 0.407 447 V N 0.054 120.029 119.914 0.102 0.000 3.048 447 V HA 0.825 4.943 4.120 -0.003 0.000 0.303 447 V C -0.844 175.311 176.094 0.102 0.000 1.214 447 V CA 0.210 62.566 62.300 0.094 0.000 0.984 447 V CB 2.030 33.930 31.823 0.128 0.000 1.054 447 V HN 2.079 nan 8.190 nan 0.000 0.430 448 A N 5.693 128.569 122.820 0.092 0.000 2.386 448 A HA 1.002 5.320 4.320 -0.003 0.000 0.311 448 A C -1.700 175.937 177.584 0.088 0.000 1.068 448 A CA -0.539 51.545 52.037 0.080 0.000 0.743 448 A CB 1.584 20.631 19.000 0.079 0.000 1.258 448 A HN 0.921 nan 8.150 nan 0.000 0.429 449 L N 1.061 122.319 121.223 0.058 0.000 2.376 449 L HA 0.609 4.947 4.340 -0.003 0.000 0.258 449 L C -0.273 176.613 176.870 0.026 0.000 1.013 449 L CA -0.161 54.725 54.840 0.076 0.000 0.822 449 L CB 2.077 44.209 42.059 0.121 0.000 1.388 449 L HN 0.739 nan 8.230 nan 0.000 0.413 450 M N 1.790 121.418 119.600 0.046 0.000 2.088 450 M HA 0.319 4.797 4.480 -0.003 0.000 0.346 450 M C -0.326 176.026 176.300 0.086 0.000 1.111 450 M CA -0.614 54.708 55.300 0.037 0.000 1.017 450 M CB 0.947 33.563 32.600 0.028 0.000 1.568 450 M HN 0.567 nan 8.290 nan 0.000 0.445 451 H N 5.133 124.203 119.070 -0.001 0.000 2.929 451 H HA 0.032 4.586 4.556 -0.003 0.000 0.358 451 H C -1.883 173.461 175.328 0.027 0.000 1.111 451 H CA -0.152 55.914 56.048 0.029 0.000 1.409 451 H CB 1.000 30.779 29.762 0.029 0.000 1.373 451 H HN 0.427 nan 8.280 nan 0.000 0.610 452 P HA -0.148 nan 4.420 nan 0.000 0.219 452 P C 0.763 178.174 177.300 0.185 0.000 1.146 452 P CA 1.680 64.804 63.100 0.041 0.000 0.808 452 P CB 0.047 31.712 31.700 -0.058 0.000 0.779 453 D N -1.756 118.920 120.400 0.461 0.000 2.363 453 D HA 0.039 4.677 4.640 -0.003 0.000 0.226 453 D C 1.448 177.793 176.300 0.076 0.000 1.020 453 D CA 0.864 54.975 54.000 0.185 0.000 0.892 453 D CB -0.847 39.985 40.800 0.053 0.000 0.900 453 D HN 0.245 nan 8.370 nan 0.000 0.531 454 G N -0.416 108.443 108.800 0.099 0.000 2.213 454 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.226 454 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.226 454 G C 0.391 175.291 174.900 -0.000 0.000 0.992 454 G CA 0.219 45.342 45.100 0.038 0.000 0.632 454 G HN 0.786 nan 8.290 nan 0.000 0.511 455 S N 0.294 115.984 115.700 -0.017 0.000 2.632 455 S HA 0.809 5.277 4.470 -0.003 0.000 0.271 455 S C 0.483 174.964 174.600 -0.198 0.000 1.260 455 S CA 0.349 58.478 58.200 -0.119 0.000 1.010 455 S CB 2.070 65.198 63.200 -0.119 0.000 0.965 455 S HN 1.846 nan 8.310 nan 0.000 0.534 456 A N 1.242 123.752 122.820 -0.517 0.000 2.354 456 A HA 0.630 4.948 4.320 -0.003 0.000 0.269 456 A C -0.420 176.828 177.584 -0.560 0.000 1.109 456 A CA -0.693 50.908 52.037 -0.726 0.000 0.800 456 A CB 0.122 18.118 19.000 -1.672 0.000 1.045 456 A HN 0.868 nan 8.150 nan 0.000 0.489 457 V N 2.874 122.602 119.914 -0.309 0.000 2.531 457 V HA 0.504 4.622 4.120 -0.003 0.000 0.301 457 V C -0.649 175.396 176.094 -0.081 0.000 1.034 457 V CA -0.436 61.775 62.300 -0.148 0.000 0.865 457 V CB 1.664 33.487 31.823 0.001 0.000 0.995 457 V HN 0.655 nan 8.190 nan 0.000 0.424 458 V N 5.319 125.246 119.914 0.022 0.000 2.525 458 V HA 0.458 4.576 4.120 -0.003 0.000 0.299 458 V C -0.390 175.807 176.094 0.171 0.000 1.034 458 V CA -0.617 61.758 62.300 0.125 0.000 0.863 458 V CB 2.133 34.082 31.823 0.210 0.000 0.999 458 V HN 0.604 nan 8.190 nan 0.000 0.423 459 V N 5.698 125.666 119.914 0.090 0.000 2.394 459 V HA 0.502 4.620 4.120 -0.003 0.000 0.282 459 V C -0.155 175.999 176.094 0.101 0.000 1.031 459 V CA -0.507 61.807 62.300 0.024 0.000 0.881 459 V CB 1.777 33.465 31.823 -0.224 0.000 0.982 459 V HN 0.603 nan 8.190 nan 0.000 0.451 460 V N 6.371 126.372 119.914 0.144 0.000 2.378 460 V HA 0.448 4.565 4.120 -0.003 0.000 0.288 460 V C -0.448 175.684 176.094 0.065 0.000 1.016 460 V CA -0.567 61.807 62.300 0.124 0.000 0.840 460 V CB 1.622 33.543 31.823 0.163 0.000 0.994 460 V HN 0.666 nan 8.190 nan 0.000 0.431 461 L N 4.853 126.127 121.223 0.084 0.000 2.307 461 L HA 0.649 4.987 4.340 -0.003 0.000 0.284 461 L C -0.248 176.681 176.870 0.099 0.000 1.023 461 L CA 0.106 55.010 54.840 0.107 0.000 0.810 461 L CB 1.507 43.675 42.059 0.182 0.000 1.231 461 L HN 0.621 nan 8.230 nan 0.000 0.423 462 N N 3.777 122.539 118.700 0.104 0.000 2.626 462 N HA 0.310 5.048 4.740 -0.003 0.000 0.242 462 N C 0.328 175.923 175.510 0.141 0.000 1.005 462 N CA -0.224 52.870 53.050 0.073 0.000 0.905 462 N CB 0.821 39.307 38.487 -0.001 0.000 1.128 462 N HN 0.660 nan 8.380 nan 0.000 0.512 463 R N 0.360 120.936 120.500 0.126 0.000 2.299 463 R HA 0.072 4.410 4.340 -0.003 0.000 0.197 463 R C 0.819 177.191 176.300 0.119 0.000 0.971 463 R CA 0.114 56.331 56.100 0.194 0.000 1.030 463 R CB 0.162 30.525 30.300 0.106 0.000 0.932 463 R HN 0.574 nan 8.270 nan 0.000 0.477 464 S N -0.871 114.786 115.700 -0.071 0.000 2.681 464 S HA 0.107 4.575 4.470 -0.003 0.000 0.270 464 S C 1.049 175.256 174.600 -0.655 0.000 1.209 464 S CA -0.330 57.740 58.200 -0.217 0.000 0.988 464 S CB 1.712 64.836 63.200 -0.126 0.000 1.006 464 S HN 0.127 nan 8.310 nan 0.000 0.558 465 S N -1.308 114.055 115.700 -0.562 0.000 2.556 465 S HA 0.343 4.810 4.470 -0.003 0.000 0.216 465 S C 0.461 174.860 174.600 -0.336 0.000 0.970 465 S CA -0.018 57.754 58.200 -0.714 0.000 0.912 465 S CB -0.846 62.180 63.200 -0.290 0.000 0.790 465 S HN 1.140 nan 8.310 nan 0.000 0.504 466 K N 1.357 121.616 120.400 -0.235 0.000 2.206 466 K HA 0.525 4.843 4.320 -0.003 0.000 0.264 466 K C -0.909 175.625 176.600 -0.110 0.000 0.967 466 K CA -0.791 55.419 56.287 -0.129 0.000 0.844 466 K CB 0.005 32.454 32.500 -0.084 0.000 1.099 466 K HN 0.247 nan 8.250 nan 0.000 0.441 467 D N 1.252 121.606 120.400 -0.077 0.000 2.533 467 D HA 0.143 4.781 4.640 -0.003 0.000 0.236 467 D C -0.380 175.895 176.300 -0.041 0.000 1.137 467 D CA 0.351 54.319 54.000 -0.053 0.000 0.867 467 D CB 0.908 41.691 40.800 -0.029 0.000 1.170 467 D HN 0.225 nan 8.370 nan 0.000 0.474 468 V N 5.689 125.581 119.914 -0.037 0.000 2.326 468 V HA 0.284 4.402 4.120 -0.003 0.000 0.281 468 V C -2.115 173.972 176.094 -0.011 0.000 1.015 468 V CA -1.667 60.618 62.300 -0.025 0.000 0.823 468 V CB 1.550 33.357 31.823 -0.027 0.000 1.009 468 V HN 0.442 nan 8.190 nan 0.000 0.436 469 P HA 0.429 nan 4.420 nan 0.000 0.271 469 P C -0.749 176.553 177.300 0.005 0.000 1.216 469 P CA -0.079 63.025 63.100 0.006 0.000 0.776 469 P CB 1.139 32.843 31.700 0.005 0.000 0.881 470 L N -0.213 121.011 121.223 0.003 0.000 2.568 470 L HA 0.791 5.129 4.340 -0.003 0.000 0.257 470 L C -1.355 175.499 176.870 -0.026 0.000 1.024 470 L CA -0.588 54.249 54.840 -0.006 0.000 0.854 470 L CB 2.111 44.158 42.059 -0.021 0.000 1.460 470 L HN 0.119 nan 8.230 nan 0.000 0.409 471 T N 2.203 116.745 114.554 -0.019 0.000 2.841 471 T HA 0.687 5.035 4.350 -0.003 0.000 0.283 471 T C -0.459 174.166 174.700 -0.125 0.000 1.000 471 T CA -0.256 61.807 62.100 -0.062 0.000 0.977 471 T CB 1.511 70.382 68.868 0.004 0.000 0.979 471 T HN 0.489 nan 8.240 nan 0.000 0.446 472 I N 2.480 122.912 120.570 -0.230 0.000 2.433 472 I HA 0.484 4.652 4.170 -0.003 0.000 0.292 472 I C -0.017 175.909 176.117 -0.319 0.000 1.001 472 I CA -0.900 60.247 61.300 -0.256 0.000 1.119 472 I CB 1.870 39.650 38.000 -0.367 0.000 1.289 472 I HN 0.318 nan 8.210 nan 0.000 0.438 473 K N 4.779 125.016 120.400 -0.272 0.000 2.221 473 K HA 0.306 4.624 4.320 -0.003 0.000 0.258 473 K C -1.391 175.025 176.600 -0.306 0.000 0.944 473 K CA -0.537 55.476 56.287 -0.456 0.000 0.823 473 K CB 1.663 33.883 32.500 -0.466 0.000 1.113 473 K HN 0.506 nan 8.250 nan 0.000 0.431 474 D N 5.404 125.588 120.400 -0.362 0.000 2.414 474 D HA 0.249 4.887 4.640 -0.003 0.000 0.232 474 D C -1.922 174.270 176.300 -0.180 0.000 1.070 474 D CA -2.377 51.558 54.000 -0.108 0.000 0.839 474 D CB 2.017 42.865 40.800 0.080 0.000 1.079 474 D HN 0.255 nan 8.370 nan 0.000 0.521 475 P HA -0.142 nan 4.420 nan 0.000 0.217 475 P C 0.767 178.022 177.300 -0.075 0.000 1.148 475 P CA 1.280 64.316 63.100 -0.106 0.000 0.834 475 P CB 0.317 31.992 31.700 -0.041 0.000 0.783 476 A N -1.971 120.836 122.820 -0.022 0.000 2.218 476 A HA 0.093 4.411 4.320 -0.003 0.000 0.209 476 A C 1.837 179.419 177.584 -0.004 0.000 1.168 476 A CA 0.999 53.039 52.037 0.005 0.000 0.804 476 A CB -0.453 18.575 19.000 0.047 0.000 0.834 476 A HN 0.094 nan 8.150 nan 0.000 0.482 477 V N -2.676 117.205 119.914 -0.055 0.000 3.103 477 V HA 0.524 4.642 4.120 -0.003 0.000 0.229 477 V C 1.138 177.137 176.094 -0.158 0.000 1.304 477 V CA 0.708 62.963 62.300 -0.075 0.000 1.298 477 V CB 0.004 31.792 31.823 -0.058 0.000 1.093 477 V HN 0.892 nan 8.190 nan 0.000 0.489 478 G N -0.013 108.600 108.800 -0.313 0.000 2.291 478 G HA2 0.176 4.134 3.960 -0.003 0.000 0.249 478 G HA3 0.176 4.134 3.960 -0.003 0.000 0.249 478 G C -1.862 172.647 174.900 -0.651 0.000 1.340 478 G CA -0.640 44.233 45.100 -0.378 0.000 1.017 478 G HN 0.032 nan 8.290 nan 0.000 0.470 479 F N 0.168 119.985 119.950 -0.221 0.000 2.482 479 F HA 0.709 5.234 4.527 -0.003 0.000 0.331 479 F C 0.305 175.923 175.800 -0.303 0.000 1.115 479 F CA -0.612 57.213 58.000 -0.292 0.000 0.955 479 F CB 2.275 41.114 39.000 -0.267 0.000 1.136 479 F HN 0.369 nan 8.300 nan 0.000 0.452 480 L N 4.280 125.348 121.223 -0.259 0.000 2.297 480 L HA 0.401 4.739 4.340 -0.003 0.000 0.277 480 L C -0.535 176.173 176.870 -0.269 0.000 1.040 480 L CA -0.549 54.054 54.840 -0.395 0.000 0.867 480 L CB 0.226 41.821 42.059 -0.773 0.000 1.244 480 L HN 0.478 nan 8.230 nan 0.000 0.433 481 E N 3.059 123.192 120.200 -0.112 0.000 2.257 481 E HA 0.262 4.610 4.350 -0.003 0.000 0.278 481 E C -0.235 176.346 176.600 -0.032 0.000 1.049 481 E CA 0.122 56.498 56.400 -0.041 0.000 0.876 481 E CB 1.551 31.267 29.700 0.026 0.000 1.035 481 E HN 0.490 nan 8.360 nan 0.000 0.419 482 T N 2.140 116.676 114.554 -0.031 0.000 2.754 482 T HA 0.699 5.047 4.350 -0.003 0.000 0.296 482 T C -1.133 173.613 174.700 0.077 0.000 1.205 482 T CA -0.570 61.566 62.100 0.058 0.000 1.009 482 T CB 0.895 69.803 68.868 0.066 0.000 1.368 482 T HN 0.320 nan 8.240 nan 0.000 0.509 483 I N 1.663 122.320 120.570 0.145 0.000 2.582 483 I HA 0.464 4.631 4.170 -0.003 0.000 0.292 483 I C -0.424 175.755 176.117 0.103 0.000 1.066 483 I CA -0.889 60.469 61.300 0.097 0.000 1.053 483 I CB 2.307 40.355 38.000 0.080 0.000 1.241 483 I HN 0.507 nan 8.210 nan 0.000 0.421 484 S N 7.070 122.766 115.700 -0.007 0.000 2.488 484 S HA 0.478 4.946 4.470 -0.003 0.000 0.310 484 S C -2.470 172.067 174.600 -0.105 0.000 1.093 484 S CA -1.593 56.514 58.200 -0.154 0.000 1.129 484 S CB 0.370 63.487 63.200 -0.138 0.000 0.989 484 S HN 0.202 nan 8.310 nan 0.000 0.479 485 P HA 0.130 nan 4.420 nan 0.000 0.267 485 P C 0.406 177.667 177.300 -0.065 0.000 1.200 485 P CA 0.068 63.146 63.100 -0.038 0.000 0.772 485 P CB 0.274 31.983 31.700 0.015 0.000 0.855 486 G N 2.047 110.788 108.800 -0.098 0.000 2.321 486 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.237 486 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.237 486 G C -0.624 174.210 174.900 -0.109 0.000 1.282 486 G CA -0.149 44.822 45.100 -0.216 0.000 0.886 486 G HN 0.601 nan 8.290 nan 0.000 0.528 487 Y N -0.187 120.154 120.300 0.068 0.000 3.027 487 Y HA -0.236 4.312 4.550 -0.004 0.000 0.195 487 Y C 1.135 177.125 175.900 0.150 0.000 1.381 487 Y CA 0.524 58.716 58.100 0.153 0.000 1.015 487 Y CB -1.789 36.628 38.460 -0.071 0.000 1.329 487 Y HN 0.971 nan 8.280 nan 0.000 0.462 488 S N 0.033 115.949 115.700 0.361 0.000 2.588 488 S HA 0.878 5.346 4.470 -0.003 0.000 0.275 488 S C -0.876 173.882 174.600 0.263 0.000 1.130 488 S CA -0.913 57.478 58.200 0.317 0.000 0.855 488 S CB 3.103 66.356 63.200 0.088 0.000 1.116 488 S HN 0.476 nan 8.310 nan 0.000 0.472 489 I N 1.133 121.802 120.570 0.165 0.000 2.545 489 I HA 0.570 4.738 4.170 -0.003 0.000 0.292 489 I C -1.302 174.781 176.117 -0.057 0.000 1.040 489 I CA -0.564 60.661 61.300 -0.125 0.000 1.068 489 I CB 1.668 39.368 38.000 -0.499 0.000 1.251 489 I HN 0.903 nan 8.210 nan 0.000 0.424 490 H N 4.281 123.264 119.070 -0.145 0.000 2.572 490 H HA 0.460 5.014 4.556 -0.003 0.000 0.359 490 H C -1.056 174.256 175.328 -0.026 0.000 1.134 490 H CA -1.000 55.011 56.048 -0.062 0.000 1.187 490 H CB 2.244 31.977 29.762 -0.048 0.000 1.597 490 H HN 0.436 nan 8.280 nan 0.000 0.524 491 T N 3.171 117.771 114.554 0.075 0.000 2.786 491 T HA 0.248 4.596 4.350 -0.003 0.000 0.283 491 T C -1.019 173.548 174.700 -0.221 0.000 0.992 491 T CA -0.621 61.435 62.100 -0.074 0.000 0.954 491 T CB 0.343 69.052 68.868 -0.265 0.000 0.934 491 T HN 0.303 nan 8.240 nan 0.000 0.440 492 Y N 2.879 123.196 120.300 0.028 0.000 2.341 492 Y HA 0.628 5.176 4.550 -0.004 0.000 0.337 492 Y C 0.022 175.973 175.900 0.086 0.000 1.014 492 Y CA -1.154 57.026 58.100 0.133 0.000 1.111 492 Y CB 0.971 39.574 38.460 0.238 0.000 1.194 492 Y HN 0.416 nan 8.280 nan 0.000 0.462 493 L N 3.443 124.816 121.223 0.251 0.000 2.346 493 L HA 0.697 5.035 4.340 -0.003 0.000 0.274 493 L C -1.181 175.920 176.870 0.383 0.000 1.007 493 L CA -0.864 54.054 54.840 0.131 0.000 0.818 493 L CB 1.619 43.688 42.059 0.017 0.000 1.284 493 L HN 0.769 nan 8.230 nan 0.000 0.424 494 W N 1.119 122.493 121.300 0.122 0.000 3.363 494 W HA 0.606 5.264 4.660 -0.003 0.000 0.306 494 W C -1.344 175.230 176.519 0.091 0.000 1.253 494 W CA -1.047 56.374 57.345 0.127 0.000 1.195 494 W CB 0.888 30.443 29.460 0.158 0.000 1.366 494 W HN 0.480 nan 8.180 nan 0.000 0.551 495 R N 2.767 123.446 120.500 0.298 0.000 2.539 495 R HA 0.377 4.715 4.340 -0.003 0.000 0.275 495 R C 0.734 177.194 176.300 0.266 0.000 1.077 495 R CA -0.291 55.916 56.100 0.179 0.000 1.097 495 R CB 0.845 31.242 30.300 0.163 0.000 1.018 495 R HN 0.916 nan 8.270 nan 0.000 0.483 496 R N 1.478 122.064 120.500 0.144 0.000 2.308 496 R HA 0.037 4.375 4.340 -0.003 0.000 0.202 496 R C 0.037 176.406 176.300 0.115 0.000 0.898 496 R CA 0.351 56.552 56.100 0.169 0.000 1.046 496 R CB 0.578 30.939 30.300 0.101 0.000 1.026 496 R HN 0.707 nan 8.270 nan 0.000 0.512 497 Q N 0.000 119.849 119.800 0.082 0.000 2.315 497 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 497 Q CA 0.000 55.838 55.803 0.058 0.000 1.022 497 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481