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 2nt0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 R N 1.077 121.519 120.500 -0.096 0.000 2.437 2 R HA 0.532 4.868 4.340 -0.007 0.000 0.310 2 R C -2.939 173.335 176.300 -0.044 0.000 0.955 2 R CA -1.920 54.121 56.100 -0.098 0.000 0.851 2 R CB 2.008 32.095 30.300 -0.355 0.000 1.161 2 R HN 0.410 nan 8.270 nan 0.000 0.446 3 P HA 0.037 nan 4.420 nan 0.000 0.274 3 P C 0.159 177.529 177.300 0.117 0.000 1.246 3 P CA -0.548 62.584 63.100 0.054 0.000 0.795 3 P CB 0.717 32.448 31.700 0.053 0.000 1.006 4 c N 2.864 121.488 118.600 0.041 0.000 2.590 4 c HA 0.121 4.687 4.570 -0.007 0.000 0.411 4 c C 0.785 174.893 174.090 0.030 0.000 1.420 4 c CA -0.192 56.163 56.329 0.044 0.000 1.643 4 c CB -2.281 40.207 42.510 -0.036 0.000 2.528 4 c HN 0.323 nan 8.230 nan 0.000 0.606 5 I N 9.900 130.482 120.570 0.020 0.000 2.308 5 I HA 0.261 4.427 4.170 -0.007 0.000 0.293 5 I C -1.620 174.483 176.117 -0.023 0.000 1.078 5 I CA -1.223 60.033 61.300 -0.074 0.000 1.292 5 I CB 0.684 38.556 38.000 -0.213 0.000 1.423 5 I HN 0.594 nan 8.210 nan 0.000 0.493 6 P HA 0.220 nan 4.420 nan 0.000 0.279 6 P C -1.031 176.260 177.300 -0.016 0.000 1.239 6 P CA -0.649 62.449 63.100 -0.003 0.000 0.789 6 P CB 1.434 33.121 31.700 -0.021 0.000 0.933 7 K N 1.261 121.669 120.400 0.013 0.000 2.468 7 K HA 0.444 4.760 4.320 -0.007 0.000 0.252 7 K C -0.952 175.615 176.600 -0.055 0.000 0.932 7 K CA -0.592 55.653 56.287 -0.071 0.000 0.794 7 K CB 1.759 34.216 32.500 -0.072 0.000 1.241 7 K HN 0.342 nan 8.250 nan 0.000 0.428 8 S N 2.957 118.548 115.700 -0.182 0.000 2.525 8 S HA 0.511 4.977 4.470 -0.007 0.000 0.290 8 S C -0.542 173.853 174.600 -0.342 0.000 1.152 8 S CA -0.524 57.605 58.200 -0.119 0.000 1.072 8 S CB 0.351 63.482 63.200 -0.115 0.000 1.027 8 S HN 0.543 nan 8.310 nan 0.000 0.500 9 F N 2.424 122.317 119.950 -0.095 0.000 2.764 9 F HA 0.393 4.916 4.527 -0.006 0.000 0.310 9 F C 1.604 177.213 175.800 -0.317 0.000 1.124 9 F CA 0.129 58.044 58.000 -0.142 0.000 1.252 9 F CB 0.748 39.712 39.000 -0.060 0.000 1.010 9 F HN 0.894 nan 8.300 nan 0.000 0.518 10 G N -0.818 107.870 108.800 -0.186 0.000 2.175 10 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.244 10 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.244 10 G C 0.159 174.811 174.900 -0.414 0.000 0.982 10 G CA -0.235 44.667 45.100 -0.329 0.000 0.641 10 G HN 0.358 nan 8.290 nan 0.000 0.527 11 Y N 0.767 121.107 120.300 0.068 0.000 2.453 11 Y HA 0.453 4.999 4.550 -0.007 0.000 0.344 11 Y C 2.265 178.190 175.900 0.041 0.000 1.323 11 Y CA 0.161 58.294 58.100 0.055 0.000 1.526 11 Y CB 0.460 38.959 38.460 0.065 0.000 1.603 11 Y HN 0.202 nan 8.280 nan 0.000 0.563 12 S N -1.402 114.440 115.700 0.236 0.000 2.481 12 S HA 0.028 4.494 4.470 -0.007 0.000 0.231 12 S C 0.626 175.267 174.600 0.069 0.000 0.996 12 S CA 0.782 59.043 58.200 0.102 0.000 0.942 12 S CB -0.101 63.146 63.200 0.078 0.000 0.768 12 S HN 0.450 nan 8.310 nan 0.000 0.520 13 S N -0.578 115.214 115.700 0.152 0.000 2.819 13 S HA 0.685 5.151 4.470 -0.007 0.000 0.299 13 S C -0.929 173.768 174.600 0.162 0.000 1.192 13 S CA -0.266 58.011 58.200 0.128 0.000 0.847 13 S CB 1.186 64.527 63.200 0.235 0.000 1.224 13 S HN 0.730 nan 8.310 nan 0.000 0.537 14 V N 0.826 120.827 119.914 0.145 0.000 2.834 14 V HA 0.935 5.051 4.120 -0.007 0.000 0.313 14 V C 0.172 176.383 176.094 0.194 0.000 1.060 14 V CA -0.561 61.823 62.300 0.140 0.000 0.989 14 V CB 0.972 32.835 31.823 0.066 0.000 1.041 14 V HN 0.857 nan 8.190 nan 0.000 0.459 15 V N -0.485 119.550 119.914 0.202 0.000 2.973 15 V HA 0.680 4.796 4.120 -0.007 0.000 0.314 15 V C 0.087 176.302 176.094 0.201 0.000 1.066 15 V CA -0.536 61.898 62.300 0.223 0.000 1.021 15 V CB 1.153 33.095 31.823 0.198 0.000 1.076 15 V HN 1.079 nan 8.190 nan 0.000 0.462 16 c N 2.252 120.986 118.600 0.222 0.000 2.303 16 c HA 0.687 5.253 4.570 -0.007 0.000 0.326 16 c C 0.226 174.389 174.090 0.120 0.000 1.285 16 c CA -0.596 55.823 56.329 0.151 0.000 1.675 16 c CB 0.472 43.084 42.510 0.169 0.000 2.289 16 c HN 0.763 nan 8.230 nan 0.000 0.512 17 V N 3.083 123.045 119.914 0.081 0.000 2.406 17 V HA 0.382 4.498 4.120 -0.007 0.000 0.272 17 V C 0.154 176.140 176.094 -0.180 0.000 1.043 17 V CA -0.093 62.223 62.300 0.027 0.000 0.915 17 V CB 0.616 32.491 31.823 0.087 0.000 0.988 17 V HN 1.071 nan 8.190 nan 0.000 0.466 18 c N 5.377 123.661 118.600 -0.526 0.000 2.707 18 c HA 0.836 5.402 4.570 -0.007 0.000 0.313 18 c C 0.185 173.862 174.090 -0.688 0.000 1.209 18 c CA -0.719 55.176 56.329 -0.723 0.000 1.635 18 c CB 1.522 43.156 42.510 -1.460 0.000 2.206 18 c HN 1.082 nan 8.230 nan 0.000 0.485 19 N N 0.377 118.878 118.700 -0.331 0.000 3.574 19 N HA 0.529 5.265 4.740 -0.007 0.000 0.340 19 N C 0.316 175.824 175.510 -0.002 0.000 1.650 19 N CA -0.103 52.862 53.050 -0.142 0.000 0.762 19 N CB 0.092 38.528 38.487 -0.086 0.000 2.206 19 N HN 0.486 nan 8.380 nan 0.000 0.621 20 A N -1.054 121.785 122.820 0.032 0.000 2.015 20 A HA 0.003 4.319 4.320 -0.007 0.000 0.219 20 A C 1.428 179.043 177.584 0.052 0.000 1.163 20 A CA 2.316 54.387 52.037 0.057 0.000 0.646 20 A CB -1.249 17.776 19.000 0.042 0.000 0.806 20 A HN 0.864 nan 8.150 nan 0.000 0.448 21 T N -6.009 108.577 114.554 0.053 0.000 3.040 21 T HA 0.385 4.731 4.350 -0.007 0.000 0.266 21 T C -0.178 174.582 174.700 0.099 0.000 1.005 21 T CA -0.150 61.987 62.100 0.062 0.000 0.906 21 T CB -0.182 68.724 68.868 0.062 0.000 1.082 21 T HN 0.300 nan 8.240 nan 0.000 0.531 22 Y N 0.161 120.430 120.300 -0.052 0.000 2.401 22 Y HA 0.554 5.100 4.550 -0.007 0.000 0.330 22 Y C -1.539 174.290 175.900 -0.118 0.000 1.071 22 Y CA -1.436 56.621 58.100 -0.071 0.000 1.049 22 Y CB 1.657 40.070 38.460 -0.078 0.000 1.239 22 Y HN 0.293 nan 8.280 nan 0.000 0.437 23 c N 6.566 124.935 118.600 -0.385 0.000 2.985 23 c HA 0.416 4.982 4.570 -0.007 0.000 0.314 23 c C -1.219 172.641 174.090 -0.384 0.000 1.215 23 c CA -0.792 55.397 56.329 -0.233 0.000 1.414 23 c CB 0.836 43.284 42.510 -0.102 0.000 1.842 23 c HN 0.928 nan 8.230 nan 0.000 0.477 24 D N 2.893 123.209 120.400 -0.141 0.000 2.423 24 D HA 0.396 5.032 4.640 -0.007 0.000 0.238 24 D C -0.276 175.911 176.300 -0.188 0.000 1.142 24 D CA 0.407 54.326 54.000 -0.136 0.000 0.884 24 D CB 0.965 41.758 40.800 -0.012 0.000 1.199 24 D HN 0.848 nan 8.370 nan 0.000 0.438 25 S N -0.295 115.252 115.700 -0.256 0.000 2.567 25 S HA 0.562 5.028 4.470 -0.007 0.000 0.270 25 S C -1.115 173.314 174.600 -0.285 0.000 1.152 25 S CA -1.104 56.963 58.200 -0.222 0.000 0.835 25 S CB 0.548 63.689 63.200 -0.098 0.000 1.115 25 S HN 0.344 nan 8.310 nan 0.000 0.459 26 F N 1.405 121.392 119.950 0.062 0.000 2.399 26 F HA 0.481 5.004 4.527 -0.007 0.000 0.328 26 F C 0.930 176.770 175.800 0.067 0.000 1.084 26 F CA -0.490 57.562 58.000 0.086 0.000 1.053 26 F CB 0.735 39.787 39.000 0.087 0.000 1.209 26 F HN 0.530 nan 8.300 nan 0.000 0.502 27 D N 1.897 122.464 120.400 0.278 0.000 2.360 27 D HA 0.168 4.804 4.640 -0.007 0.000 0.242 27 D C -2.213 174.207 176.300 0.200 0.000 1.184 27 D CA -1.036 53.079 54.000 0.192 0.000 0.930 27 D CB 0.195 41.090 40.800 0.158 0.000 1.161 27 D HN 0.117 nan 8.370 nan 0.000 0.447 28 P HA 0.072 nan 4.420 nan 0.000 0.266 28 P C -2.333 175.069 177.300 0.170 0.000 1.193 28 P CA -0.611 62.576 63.100 0.146 0.000 0.770 28 P CB -0.317 31.463 31.700 0.133 0.000 0.836 29 P HA 0.055 nan 4.420 nan 0.000 0.268 29 P C -0.862 176.601 177.300 0.271 0.000 1.204 29 P CA 0.445 63.634 63.100 0.149 0.000 0.768 29 P CB 0.379 32.103 31.700 0.040 0.000 0.842 30 T N 3.159 117.857 114.554 0.240 0.000 2.879 30 T HA 0.399 4.745 4.350 -0.007 0.000 0.290 30 T C -0.536 174.376 174.700 0.354 0.000 0.993 30 T CA -0.195 62.134 62.100 0.382 0.000 0.975 30 T CB 0.387 69.386 68.868 0.219 0.000 0.981 30 T HN 0.049 nan 8.240 nan 0.000 0.439 31 F N 4.341 124.344 119.950 0.089 0.000 2.451 31 F HA 0.339 4.862 4.527 -0.007 0.000 0.356 31 F C -1.635 174.090 175.800 -0.125 0.000 1.178 31 F CA -3.350 54.696 58.000 0.078 0.000 1.210 31 F CB -0.628 38.543 39.000 0.284 0.000 1.504 31 F HN 0.249 nan 8.300 nan 0.000 0.598 32 P HA 0.187 nan 4.420 nan 0.000 0.269 32 P C -0.081 177.042 177.300 -0.294 0.000 1.209 32 P CA -0.329 62.690 63.100 -0.136 0.000 0.776 32 P CB 0.746 32.379 31.700 -0.111 0.000 0.876 33 A N 2.864 125.610 122.820 -0.123 0.000 2.507 33 A HA 0.087 4.403 4.320 -0.007 0.000 0.235 33 A C 0.363 177.932 177.584 -0.025 0.000 1.070 33 A CA -0.385 51.623 52.037 -0.048 0.000 0.768 33 A CB -0.427 18.573 19.000 0.001 0.000 1.011 33 A HN 0.679 nan 8.150 nan 0.000 0.502 34 L N 1.856 123.130 121.223 0.085 0.000 2.615 34 L HA 0.341 4.677 4.340 -0.007 0.000 0.284 34 L C 1.334 178.247 176.870 0.071 0.000 1.237 34 L CA 2.277 57.195 54.840 0.130 0.000 0.905 34 L CB -0.147 41.997 42.059 0.142 0.000 1.149 34 L HN 1.748 nan 8.230 nan 0.000 0.499 35 G N 2.021 110.863 108.800 0.069 0.000 2.194 35 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.236 35 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.236 35 G C 0.382 175.289 174.900 0.011 0.000 0.987 35 G CA 0.151 45.269 45.100 0.029 0.000 0.635 35 G HN 0.883 nan 8.290 nan 0.000 0.520 36 T N 1.372 115.929 114.554 0.006 0.000 2.829 36 T HA 0.638 4.984 4.350 -0.007 0.000 0.280 36 T C -0.303 174.422 174.700 0.043 0.000 0.999 36 T CA -0.093 61.973 62.100 -0.056 0.000 0.983 36 T CB 1.531 70.333 68.868 -0.110 0.000 0.968 36 T HN 0.847 nan 8.240 nan 0.000 0.446 37 F N 0.108 120.060 119.950 0.003 0.000 2.483 37 F HA 0.868 5.391 4.527 -0.007 0.000 0.329 37 F C -0.081 175.747 175.800 0.047 0.000 1.064 37 F CA -1.090 56.962 58.000 0.087 0.000 0.986 37 F CB 0.967 40.016 39.000 0.081 0.000 1.218 37 F HN 0.334 nan 8.300 nan 0.000 0.484 38 S N 1.989 117.859 115.700 0.285 0.000 2.525 38 S HA 0.574 5.040 4.470 -0.007 0.000 0.290 38 S C -0.819 173.906 174.600 0.208 0.000 1.152 38 S CA -0.868 57.381 58.200 0.083 0.000 1.072 38 S CB 1.309 64.507 63.200 -0.003 0.000 1.027 38 S HN 0.752 nan 8.310 nan 0.000 0.500 39 R N 2.062 122.527 120.500 -0.058 0.000 2.513 39 R HA 0.409 4.745 4.340 -0.007 0.000 0.301 39 R C -2.037 173.970 176.300 -0.488 0.000 0.968 39 R CA -0.454 55.477 56.100 -0.282 0.000 0.872 39 R CB 0.872 31.067 30.300 -0.175 0.000 1.177 39 R HN 0.649 nan 8.270 nan 0.000 0.444 40 Y N 1.743 121.829 120.300 -0.358 0.000 2.352 40 Y HA 0.314 4.860 4.550 -0.007 0.000 0.339 40 Y C -0.044 175.825 175.900 -0.052 0.000 0.992 40 Y CA -0.553 57.444 58.100 -0.172 0.000 1.100 40 Y CB 1.947 40.286 38.460 -0.201 0.000 1.192 40 Y HN 0.550 nan 8.280 nan 0.000 0.458 41 E N 1.958 122.251 120.200 0.156 0.000 2.234 41 E HA 0.642 4.988 4.350 -0.007 0.000 0.266 41 E C -1.488 175.308 176.600 0.326 0.000 0.877 41 E CA -0.573 55.942 56.400 0.191 0.000 0.758 41 E CB 1.212 30.872 29.700 -0.067 0.000 1.170 41 E HN 0.605 nan 8.360 nan 0.000 0.415 42 S N 2.107 118.044 115.700 0.394 0.000 2.532 42 S HA 0.664 5.130 4.470 -0.007 0.000 0.301 42 S C -0.798 173.995 174.600 0.322 0.000 1.083 42 S CA -0.756 57.666 58.200 0.370 0.000 1.025 42 S CB 1.792 65.302 63.200 0.516 0.000 1.056 42 S HN 0.658 nan 8.310 nan 0.000 0.494 43 T N -1.363 113.246 114.554 0.093 0.000 2.903 43 T HA 0.479 4.825 4.350 -0.007 0.000 0.299 43 T C 0.685 174.811 174.700 -0.958 0.000 1.093 43 T CA -0.988 60.948 62.100 -0.272 0.000 1.002 43 T CB 1.705 70.496 68.868 -0.127 0.000 1.127 43 T HN 0.464 nan 8.240 nan 0.000 0.488 44 R N 0.989 120.530 120.500 -1.599 0.000 2.139 44 R HA -0.134 4.202 4.340 -0.007 0.000 0.243 44 R C 2.174 178.124 176.300 -0.584 0.000 1.145 44 R CA 2.177 57.363 56.100 -1.524 0.000 0.976 44 R CB -0.716 28.802 30.300 -1.303 0.000 0.866 44 R HN 0.837 nan 8.270 nan 0.000 0.449 45 S N -1.586 113.887 115.700 -0.379 0.000 2.500 45 S HA 0.009 4.475 4.470 -0.007 0.000 0.239 45 S C 1.320 175.836 174.600 -0.140 0.000 0.989 45 S CA 0.975 59.060 58.200 -0.193 0.000 0.951 45 S CB 0.303 63.429 63.200 -0.123 0.000 0.759 45 S HN 0.592 nan 8.310 nan 0.000 0.523 46 G N 0.575 109.281 108.800 -0.155 0.000 2.227 46 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.168 46 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.168 46 G C -0.001 174.864 174.900 -0.058 0.000 1.006 46 G CA -0.592 44.459 45.100 -0.082 0.000 0.684 46 G HN 0.512 nan 8.290 nan 0.000 0.489 47 R N 0.664 121.135 120.500 -0.048 0.000 2.537 47 R HA 0.502 4.838 4.340 -0.007 0.000 0.280 47 R C -0.145 176.164 176.300 0.014 0.000 1.058 47 R CA 0.063 56.160 56.100 -0.006 0.000 1.057 47 R CB 0.399 30.714 30.300 0.025 0.000 0.973 47 R HN 0.008 nan 8.270 nan 0.000 0.438 48 R N 3.961 124.447 120.500 -0.022 0.000 2.412 48 R HA 0.174 4.510 4.340 -0.007 0.000 0.304 48 R C -0.060 176.290 176.300 0.083 0.000 1.066 48 R CA -0.565 55.469 56.100 -0.111 0.000 0.923 48 R CB 1.218 31.228 30.300 -0.483 0.000 1.156 48 R HN 0.795 nan 8.270 nan 0.000 0.513 49 M N 0.921 120.698 119.600 0.294 0.000 2.169 49 M HA -0.254 4.222 4.480 -0.007 0.000 0.196 49 M C -0.516 176.058 176.300 0.456 0.000 0.355 49 M CA 1.302 56.869 55.300 0.445 0.000 0.396 49 M CB -1.192 31.775 32.600 0.611 0.000 1.125 49 M HN 0.414 nan 8.290 nan 0.000 0.939 50 E N 0.980 121.323 120.200 0.238 0.000 2.316 50 E HA 0.335 4.681 4.350 -0.007 0.000 0.275 50 E C -0.293 176.290 176.600 -0.029 0.000 1.029 50 E CA -0.596 55.869 56.400 0.108 0.000 0.871 50 E CB 1.113 30.837 29.700 0.039 0.000 1.022 50 E HN 0.262 nan 8.360 nan 0.000 0.418 51 L N 3.254 124.402 121.223 -0.126 0.000 2.305 51 L HA 0.224 4.560 4.340 -0.007 0.000 0.281 51 L C -0.430 176.272 176.870 -0.280 0.000 1.085 51 L CA 0.293 54.867 54.840 -0.444 0.000 0.813 51 L CB 0.862 42.672 42.059 -0.416 0.000 1.157 51 L HN 0.539 nan 8.230 nan 0.000 0.436 52 S N 4.778 120.292 115.700 -0.310 0.000 2.627 52 S HA 0.837 5.303 4.470 -0.007 0.000 0.283 52 S C -0.639 173.810 174.600 -0.251 0.000 1.127 52 S CA -1.030 57.044 58.200 -0.210 0.000 0.863 52 S CB 1.596 64.714 63.200 -0.135 0.000 1.121 52 S HN 0.616 nan 8.310 nan 0.000 0.479 53 M N 0.745 120.173 119.600 -0.285 0.000 2.591 53 M HA 0.766 5.242 4.480 -0.007 0.000 0.306 53 M C 0.070 175.971 176.300 -0.664 0.000 1.190 53 M CA -0.472 54.548 55.300 -0.466 0.000 0.889 53 M CB 2.599 35.007 32.600 -0.320 0.000 1.728 53 M HN 1.102 nan 8.290 nan 0.000 0.458 54 G N 1.095 109.135 108.800 -1.267 0.000 2.645 54 G HA2 0.765 4.721 3.960 -0.007 0.000 0.292 54 G HA3 0.765 4.721 3.960 -0.007 0.000 0.292 54 G C -3.368 171.094 174.900 -0.730 0.000 1.415 54 G CA -0.866 43.633 45.100 -1.003 0.000 0.785 54 G HN 0.357 nan 8.290 nan 0.000 0.483 55 P HA 0.496 nan 4.420 nan 0.000 0.286 55 P C -0.647 176.763 177.300 0.183 0.000 1.261 55 P CA -0.397 62.702 63.100 -0.003 0.000 0.821 55 P CB 1.847 33.556 31.700 0.016 0.000 1.013 56 I N 2.992 123.622 120.570 0.100 0.000 2.312 56 I HA 0.247 4.413 4.170 -0.007 0.000 0.290 56 I C 0.702 176.827 176.117 0.015 0.000 1.008 56 I CA -0.452 60.855 61.300 0.012 0.000 1.226 56 I CB 0.930 38.844 38.000 -0.144 0.000 1.371 56 I HN 0.150 nan 8.210 nan 0.000 0.468 57 Q N 3.737 123.570 119.800 0.055 0.000 2.297 57 Q HA 0.480 4.816 4.340 -0.007 0.000 0.268 57 Q C 0.698 176.789 176.000 0.151 0.000 1.045 57 Q CA -0.527 55.326 55.803 0.083 0.000 0.861 57 Q CB 2.295 31.081 28.738 0.080 0.000 1.344 57 Q HN 0.782 nan 8.270 nan 0.000 0.452 58 A N 2.230 125.125 122.820 0.126 0.000 1.969 58 A HA -0.074 4.242 4.320 -0.007 0.000 0.218 58 A C 0.681 178.399 177.584 0.223 0.000 1.169 58 A CA 0.972 53.110 52.037 0.168 0.000 0.635 58 A CB -0.147 18.910 19.000 0.095 0.000 0.810 58 A HN 0.732 nan 8.150 nan 0.000 0.445 59 N N -1.356 117.411 118.700 0.111 0.000 2.482 59 N HA 0.362 5.098 4.740 -0.007 0.000 0.279 59 N C -0.816 174.605 175.510 -0.147 0.000 1.182 59 N CA -0.374 52.665 53.050 -0.018 0.000 0.969 59 N CB 0.639 39.110 38.487 -0.027 0.000 1.201 59 N HN 0.494 nan 8.380 nan 0.000 0.523 60 H N 0.035 118.793 119.070 -0.520 0.000 2.860 60 H HA 0.135 4.687 4.556 -0.007 0.000 0.312 60 H C 0.086 175.198 175.328 -0.360 0.000 0.995 60 H CA -0.539 55.070 56.048 -0.731 0.000 1.311 60 H CB 0.841 29.716 29.762 -1.479 0.000 1.478 60 H HN 0.734 nan 8.280 nan 0.000 0.508 61 T N 0.800 115.324 114.554 -0.050 0.000 3.022 61 T HA 0.228 4.574 4.350 -0.007 0.000 0.250 61 T C 1.072 175.724 174.700 -0.079 0.000 1.060 61 T CA 0.131 62.178 62.100 -0.089 0.000 1.013 61 T CB 0.372 69.215 68.868 -0.041 0.000 0.982 61 T HN 0.497 nan 8.240 nan 0.000 0.508 62 G N 0.986 109.798 108.800 0.021 0.000 2.476 62 G HA2 0.445 4.401 3.960 -0.007 0.000 0.269 62 G HA3 0.445 4.401 3.960 -0.007 0.000 0.269 62 G C 0.551 175.396 174.900 -0.093 0.000 1.195 62 G CA 0.048 45.158 45.100 0.017 0.000 0.843 62 G HN 0.386 nan 8.290 nan 0.000 0.545 63 T N -1.469 113.049 114.554 -0.059 0.000 3.170 63 T HA 0.449 4.795 4.350 -0.007 0.000 0.288 63 T C 0.990 175.675 174.700 -0.023 0.000 0.992 63 T CA 0.382 62.430 62.100 -0.086 0.000 0.909 63 T CB 0.529 69.343 68.868 -0.090 0.000 1.133 63 T HN 0.746 nan 8.240 nan 0.000 0.530 64 G N 1.653 110.461 108.800 0.014 0.000 2.849 64 G HA2 0.582 4.538 3.960 -0.007 0.000 0.174 64 G HA3 0.582 4.538 3.960 -0.007 0.000 0.174 64 G C -0.422 174.502 174.900 0.040 0.000 1.370 64 G CA -1.035 44.076 45.100 0.019 0.000 1.040 64 G HN 0.442 nan 8.290 nan 0.000 0.582 65 L N -0.074 121.166 121.223 0.028 0.000 2.540 65 L HA 0.400 4.736 4.340 -0.007 0.000 0.276 65 L C -0.371 176.522 176.870 0.038 0.000 1.212 65 L CA -0.142 54.714 54.840 0.027 0.000 0.893 65 L CB 0.536 42.602 42.059 0.011 0.000 1.138 65 L HN 0.304 nan 8.230 nan 0.000 0.491 66 L N 6.430 127.681 121.223 0.046 0.000 2.313 66 L HA 0.553 4.889 4.340 -0.007 0.000 0.283 66 L C -1.223 175.651 176.870 0.007 0.000 1.013 66 L CA -0.230 54.631 54.840 0.035 0.000 0.816 66 L CB 1.328 43.441 42.059 0.090 0.000 1.236 66 L HN 0.578 nan 8.230 nan 0.000 0.419 67 L N 4.984 126.190 121.223 -0.029 0.000 2.280 67 L HA 0.518 4.854 4.340 -0.007 0.000 0.287 67 L C -0.251 176.597 176.870 -0.036 0.000 1.023 67 L CA -0.424 54.402 54.840 -0.023 0.000 0.819 67 L CB 1.502 43.547 42.059 -0.024 0.000 1.212 67 L HN 0.579 nan 8.230 nan 0.000 0.420 68 T N 4.050 118.596 114.554 -0.013 0.000 2.756 68 T HA 0.339 4.685 4.350 -0.007 0.000 0.290 68 T C -0.123 174.585 174.700 0.013 0.000 0.985 68 T CA -0.466 61.619 62.100 -0.024 0.000 0.955 68 T CB 1.373 70.228 68.868 -0.021 0.000 0.930 68 T HN 0.247 nan 8.240 nan 0.000 0.451 69 L N 3.950 125.193 121.223 0.033 0.000 2.490 69 L HA 0.137 4.473 4.340 -0.007 0.000 0.274 69 L C 0.130 177.027 176.870 0.046 0.000 1.201 69 L CA 0.848 55.732 54.840 0.074 0.000 0.869 69 L CB 0.307 42.458 42.059 0.153 0.000 1.123 69 L HN 0.526 nan 8.230 nan 0.000 0.484 70 Q N 7.012 126.845 119.800 0.054 0.000 2.798 70 Q HA 0.275 4.611 4.340 -0.007 0.000 0.250 70 Q C -1.950 174.073 176.000 0.038 0.000 1.006 70 Q CA -1.523 54.305 55.803 0.042 0.000 0.759 70 Q CB 1.290 30.059 28.738 0.052 0.000 1.201 70 Q HN 0.539 nan 8.270 nan 0.000 0.486 71 P HA -0.121 nan 4.420 nan 0.000 0.223 71 P C 0.636 177.931 177.300 -0.008 0.000 1.151 71 P CA 1.005 64.113 63.100 0.012 0.000 0.787 71 P CB 0.591 32.298 31.700 0.011 0.000 0.788 72 E N -0.295 119.897 120.200 -0.014 0.000 2.435 72 E HA -0.054 4.292 4.350 -0.007 0.000 0.195 72 E C 0.982 177.535 176.600 -0.077 0.000 1.029 72 E CA 0.310 56.689 56.400 -0.035 0.000 0.865 72 E CB -0.024 29.661 29.700 -0.024 0.000 0.833 72 E HN 0.447 nan 8.360 nan 0.000 0.510 73 Q N 1.858 121.607 119.800 -0.085 0.000 2.390 73 Q HA 0.078 4.414 4.340 -0.007 0.000 0.249 73 Q C -0.855 174.928 176.000 -0.362 0.000 0.996 73 Q CA -0.377 55.301 55.803 -0.208 0.000 0.899 73 Q CB 0.424 29.113 28.738 -0.082 0.000 1.216 73 Q HN -0.282 nan 8.270 nan 0.000 0.465 74 K N 3.783 123.887 120.400 -0.493 0.000 2.182 74 K HA 0.421 4.737 4.320 -0.007 0.000 0.262 74 K C -0.816 175.389 176.600 -0.657 0.000 0.957 74 K CA -0.174 55.889 56.287 -0.374 0.000 0.842 74 K CB 1.080 33.477 32.500 -0.172 0.000 1.099 74 K HN 0.403 nan 8.250 nan 0.000 0.438 75 F N 0.120 120.079 119.950 0.015 0.000 3.168 75 F HA 0.220 4.743 4.527 -0.007 0.000 0.237 75 F C 1.007 176.830 175.800 0.038 0.000 1.560 75 F CA -0.743 57.268 58.000 0.018 0.000 0.948 75 F CB -0.078 38.903 39.000 -0.033 0.000 1.885 75 F HN 0.308 nan 8.300 nan 0.000 0.360 76 Q N 2.226 122.191 119.800 0.276 0.000 2.354 76 Q HA 0.257 4.593 4.340 -0.007 0.000 0.244 76 Q C -1.276 174.805 176.000 0.136 0.000 0.969 76 Q CA -0.209 55.700 55.803 0.177 0.000 0.885 76 Q CB 1.093 29.927 28.738 0.161 0.000 1.241 76 Q HN 0.485 nan 8.270 nan 0.000 0.461 77 K N 1.092 121.559 120.400 0.112 0.000 2.144 77 K HA 0.400 4.716 4.320 -0.007 0.000 0.270 77 K C -0.615 176.033 176.600 0.081 0.000 1.005 77 K CA -0.757 55.584 56.287 0.090 0.000 0.932 77 K CB 1.616 34.162 32.500 0.076 0.000 1.021 77 K HN 0.421 nan 8.250 nan 0.000 0.462 78 V N 3.518 123.470 119.914 0.063 0.000 2.432 78 V HA 0.024 4.140 4.120 -0.007 0.000 0.275 78 V C 1.186 177.269 176.094 -0.017 0.000 1.043 78 V CA -0.139 62.176 62.300 0.025 0.000 0.925 78 V CB 1.241 33.102 31.823 0.063 0.000 0.985 78 V HN 0.741 nan 8.190 nan 0.000 0.466 79 K N 3.781 124.153 120.400 -0.047 0.000 2.044 79 K HA 0.323 4.639 4.320 -0.007 0.000 0.204 79 K C 0.658 177.139 176.600 -0.199 0.000 1.049 79 K CA 1.454 57.660 56.287 -0.135 0.000 0.945 79 K CB -0.067 32.359 32.500 -0.123 0.000 0.724 79 K HN 0.991 nan 8.250 nan 0.000 0.440 80 G N -2.000 106.644 108.800 -0.260 0.000 2.341 80 G HA2 0.332 4.288 3.960 -0.007 0.000 0.293 80 G HA3 0.332 4.288 3.960 -0.007 0.000 0.293 80 G C -1.654 172.842 174.900 -0.673 0.000 1.298 80 G CA -0.944 43.980 45.100 -0.293 0.000 0.868 80 G HN 0.004 nan 8.290 nan 0.000 0.540 81 F N -0.265 119.646 119.950 -0.065 0.000 2.578 81 F HA 0.859 5.382 4.527 -0.007 0.000 0.311 81 F C 0.786 176.335 175.800 -0.419 0.000 1.094 81 F CA 0.476 58.377 58.000 -0.165 0.000 0.923 81 F CB 2.456 41.376 39.000 -0.134 0.000 1.230 81 F HN 1.190 nan 8.300 nan 0.000 0.450 82 G N 0.195 108.719 108.800 -0.461 0.000 2.474 82 G HA2 0.609 4.565 3.960 -0.007 0.000 0.234 82 G HA3 0.609 4.565 3.960 -0.007 0.000 0.234 82 G C -1.145 173.395 174.900 -0.599 0.000 1.204 82 G CA -0.005 44.495 45.100 -1.001 0.000 0.939 82 G HN 1.099 nan 8.290 nan 0.000 0.491 83 G N -1.610 107.046 108.800 -0.240 0.000 2.606 83 G HA2 0.750 4.706 3.960 -0.007 0.000 0.300 83 G HA3 0.750 4.706 3.960 -0.007 0.000 0.300 83 G C -1.253 173.690 174.900 0.071 0.000 1.360 83 G CA 0.501 45.578 45.100 -0.038 0.000 0.783 83 G HN 1.751 nan 8.290 nan 0.000 0.484 84 A N -0.225 122.648 122.820 0.088 0.000 2.276 84 A HA 0.644 4.960 4.320 -0.007 0.000 0.316 84 A C -0.121 177.474 177.584 0.018 0.000 1.229 84 A CA -0.583 51.534 52.037 0.134 0.000 0.851 84 A CB 1.224 20.401 19.000 0.294 0.000 1.165 84 A HN 0.769 nan 8.150 nan 0.000 0.513 85 M N 4.093 123.742 119.600 0.082 0.000 3.213 85 M HA 0.196 4.672 4.480 -0.007 0.000 0.275 85 M C 0.707 177.017 176.300 0.018 0.000 1.424 85 M CA -0.007 55.323 55.300 0.051 0.000 1.561 85 M CB -0.779 31.882 32.600 0.101 0.000 1.109 85 M HN 0.767 nan 8.290 nan 0.000 0.552 86 T N -1.227 113.254 114.554 -0.123 0.000 2.788 86 T HA 0.224 4.570 4.350 -0.007 0.000 0.287 86 T C 0.863 175.528 174.700 -0.058 0.000 1.007 86 T CA -0.663 61.342 62.100 -0.159 0.000 1.005 86 T CB 0.675 69.285 68.868 -0.429 0.000 1.012 86 T HN 0.485 nan 8.240 nan 0.000 0.530 87 D N 0.942 121.338 120.400 -0.006 0.000 2.133 87 D HA -0.118 4.518 4.640 -0.007 0.000 0.195 87 D C 2.355 178.668 176.300 0.022 0.000 0.997 87 D CA 1.861 55.889 54.000 0.047 0.000 0.840 87 D CB -0.872 39.987 40.800 0.100 0.000 0.947 87 D HN 0.742 nan 8.370 nan 0.000 0.452 88 A N 1.048 123.875 122.820 0.011 0.000 1.877 88 A HA -0.072 4.244 4.320 -0.007 0.000 0.216 88 A C 2.349 179.909 177.584 -0.040 0.000 1.186 88 A CA 2.534 54.586 52.037 0.025 0.000 0.620 88 A CB -0.887 18.193 19.000 0.133 0.000 0.822 88 A HN 0.247 nan 8.150 nan 0.000 0.443 89 A N -0.140 122.610 122.820 -0.117 0.000 1.883 89 A HA 0.099 4.415 4.320 -0.007 0.000 0.217 89 A C 2.546 180.108 177.584 -0.037 0.000 1.186 89 A CA 2.453 54.430 52.037 -0.099 0.000 0.624 89 A CB -1.148 17.774 19.000 -0.129 0.000 0.822 89 A HN 1.120 nan 8.150 nan 0.000 0.444 90 A N -0.424 122.385 122.820 -0.018 0.000 1.877 90 A HA -0.048 4.268 4.320 -0.007 0.000 0.216 90 A C 2.195 179.780 177.584 0.001 0.000 1.186 90 A CA 1.522 53.561 52.037 0.003 0.000 0.620 90 A CB -0.688 18.325 19.000 0.021 0.000 0.822 90 A HN 0.471 nan 8.150 nan 0.000 0.443 91 L N -0.105 121.121 121.223 0.005 0.000 2.043 91 L HA -0.261 4.075 4.340 -0.007 0.000 0.212 91 L C 2.481 179.351 176.870 0.001 0.000 1.075 91 L CA 1.492 56.337 54.840 0.008 0.000 0.752 91 L CB -0.606 41.465 42.059 0.020 0.000 0.891 91 L HN 0.444 nan 8.230 nan 0.000 0.432 92 N N 0.064 118.760 118.700 -0.006 0.000 2.106 92 N HA -0.134 4.602 4.740 -0.007 0.000 0.188 92 N C 1.934 177.426 175.510 -0.031 0.000 1.029 92 N CA 1.460 54.502 53.050 -0.014 0.000 0.848 92 N CB -0.131 38.343 38.487 -0.021 0.000 1.007 92 N HN 0.329 nan 8.380 nan 0.000 0.423 93 I N 1.226 121.772 120.570 -0.040 0.000 2.179 93 I HA -0.224 3.942 4.170 -0.007 0.000 0.242 93 I C 1.922 178.013 176.117 -0.042 0.000 1.088 93 I CA 0.941 62.202 61.300 -0.065 0.000 1.357 93 I CB -0.199 37.773 38.000 -0.046 0.000 1.051 93 I HN 0.038 nan 8.210 nan 0.000 0.409 94 L N 0.463 121.674 121.223 -0.020 0.000 2.551 94 L HA -0.045 4.291 4.340 -0.007 0.000 0.228 94 L C 2.483 179.351 176.870 -0.004 0.000 1.153 94 L CA 0.373 55.208 54.840 -0.010 0.000 0.851 94 L CB -0.465 41.593 42.059 -0.003 0.000 0.959 94 L HN 0.210 nan 8.230 nan 0.000 0.451 95 A N -0.310 122.507 122.820 -0.004 0.000 2.167 95 A HA 0.119 4.435 4.320 -0.007 0.000 0.214 95 A C 1.101 178.690 177.584 0.008 0.000 1.151 95 A CA 0.302 52.341 52.037 0.004 0.000 0.735 95 A CB -0.206 18.799 19.000 0.007 0.000 0.802 95 A HN 0.257 nan 8.150 nan 0.000 0.467 96 L N 0.629 121.853 121.223 0.003 0.000 2.421 96 L HA 0.272 4.608 4.340 -0.007 0.000 0.263 96 L C 1.042 177.924 176.870 0.019 0.000 1.122 96 L CA -0.524 54.327 54.840 0.018 0.000 0.804 96 L CB 1.199 43.268 42.059 0.018 0.000 1.150 96 L HN 0.333 nan 8.230 nan 0.000 0.457 97 S N 0.495 116.213 115.700 0.030 0.000 2.579 97 S HA 0.176 4.642 4.470 -0.007 0.000 0.275 97 S C -1.940 172.675 174.600 0.026 0.000 1.345 97 S CA -1.038 57.177 58.200 0.026 0.000 1.031 97 S CB 0.854 64.071 63.200 0.028 0.000 0.892 97 S HN 0.401 nan 8.310 nan 0.000 0.529 98 P HA -0.067 nan 4.420 nan 0.000 0.216 98 P C -1.532 175.783 177.300 0.026 0.000 1.154 98 P CA 1.490 64.601 63.100 0.017 0.000 0.865 98 P CB -1.262 30.447 31.700 0.014 0.000 0.789 99 P HA -0.141 nan 4.420 nan 0.000 0.215 99 P C 1.447 178.788 177.300 0.068 0.000 1.153 99 P CA 1.984 65.109 63.100 0.042 0.000 0.853 99 P CB -0.647 31.076 31.700 0.038 0.000 0.788 100 A N -0.399 122.473 122.820 0.087 0.000 1.930 100 A HA -0.228 4.088 4.320 -0.007 0.000 0.217 100 A C 2.242 179.882 177.584 0.093 0.000 1.175 100 A CA 1.374 53.516 52.037 0.175 0.000 0.627 100 A CB -1.271 17.851 19.000 0.202 0.000 0.815 100 A HN 0.169 nan 8.150 nan 0.000 0.443 101 Q N -0.133 119.673 119.800 0.009 0.000 2.112 101 Q HA -0.199 4.137 4.340 -0.007 0.000 0.206 101 Q C 1.772 177.746 176.000 -0.043 0.000 0.987 101 Q CA 1.596 57.365 55.803 -0.056 0.000 0.858 101 Q CB -0.258 28.466 28.738 -0.023 0.000 0.905 101 Q HN 0.616 nan 8.270 nan 0.000 0.420 102 N N 0.399 119.104 118.700 0.008 0.000 2.188 102 N HA -0.079 4.657 4.740 -0.007 0.000 0.184 102 N C 1.800 177.333 175.510 0.038 0.000 1.018 102 N CA 0.881 53.946 53.050 0.026 0.000 0.858 102 N CB -0.095 38.411 38.487 0.032 0.000 0.989 102 N HN 0.234 nan 8.380 nan 0.000 0.426 103 L N 0.609 121.873 121.223 0.069 0.000 2.141 103 L HA -0.067 4.269 4.340 -0.007 0.000 0.209 103 L C 2.360 179.288 176.870 0.097 0.000 1.094 103 L CA 0.545 55.462 54.840 0.128 0.000 0.763 103 L CB -0.301 41.890 42.059 0.220 0.000 0.908 103 L HN 0.150 nan 8.230 nan 0.000 0.437 104 L N -0.340 120.778 121.223 -0.176 0.000 2.027 104 L HA -0.201 4.135 4.340 -0.007 0.000 0.206 104 L C 2.457 179.203 176.870 -0.207 0.000 1.074 104 L CA 1.283 55.754 54.840 -0.616 0.000 0.745 104 L CB -0.019 41.364 42.059 -1.127 0.000 0.898 104 L HN 0.171 nan 8.230 nan 0.000 0.433 105 L N -0.347 120.865 121.223 -0.018 0.000 2.056 105 L HA -0.216 4.120 4.340 -0.007 0.000 0.207 105 L C 2.624 179.651 176.870 0.262 0.000 1.078 105 L CA 1.294 56.273 54.840 0.231 0.000 0.749 105 L CB -0.494 41.681 42.059 0.193 0.000 0.901 105 L HN 0.203 nan 8.230 nan 0.000 0.433 106 K N -0.392 120.089 120.400 0.135 0.000 2.097 106 K HA -0.134 4.182 4.320 -0.007 0.000 0.206 106 K C 2.326 178.983 176.600 0.095 0.000 1.049 106 K CA 1.447 57.810 56.287 0.126 0.000 0.933 106 K CB -0.127 32.425 32.500 0.086 0.000 0.717 106 K HN 0.157 nan 8.250 nan 0.000 0.442 107 S N 0.275 115.992 115.700 0.028 0.000 2.359 107 S HA -0.161 4.305 4.470 -0.007 0.000 0.224 107 S C 1.810 176.421 174.600 0.019 0.000 1.035 107 S CA 1.321 59.525 58.200 0.005 0.000 1.018 107 S CB -0.313 62.751 63.200 -0.228 0.000 0.876 107 S HN 0.337 nan 8.310 nan 0.000 0.448 108 Y N -0.760 119.437 120.300 -0.172 0.000 2.206 108 Y HA -0.011 4.535 4.550 -0.007 0.000 0.292 108 Y C 1.851 177.286 175.900 -0.774 0.000 1.123 108 Y CA 0.941 58.593 58.100 -0.747 0.000 1.142 108 Y CB -0.046 37.719 38.460 -1.157 0.000 1.006 108 Y HN 0.221 nan 8.280 nan 0.000 0.518 109 F N -1.142 118.870 119.950 0.103 0.000 2.622 109 F HA 0.061 4.584 4.527 -0.007 0.000 0.288 109 F C 1.498 177.335 175.800 0.061 0.000 1.120 109 F CA -0.128 57.931 58.000 0.098 0.000 1.423 109 F CB -0.171 38.892 39.000 0.105 0.000 1.127 109 F HN -0.205 nan 8.300 nan 0.000 0.588 110 S N 0.144 115.959 115.700 0.192 0.000 2.655 110 S HA 0.053 4.519 4.470 -0.007 0.000 0.265 110 S C 1.209 175.849 174.600 0.067 0.000 1.240 110 S CA -0.332 57.946 58.200 0.130 0.000 0.986 110 S CB 1.154 64.425 63.200 0.119 0.000 0.985 110 S HN 0.412 nan 8.310 nan 0.000 0.562 111 E N 0.178 120.410 120.200 0.054 0.000 2.208 111 E HA -0.150 4.196 4.350 -0.007 0.000 0.193 111 E C 0.881 177.514 176.600 0.055 0.000 0.988 111 E CA 0.915 57.323 56.400 0.013 0.000 0.828 111 E CB -0.153 29.567 29.700 0.032 0.000 0.763 111 E HN 0.711 nan 8.360 nan 0.000 0.478 112 E N 0.594 120.864 120.200 0.117 0.000 2.478 112 E HA 0.026 4.372 4.350 -0.007 0.000 0.198 112 E C 0.921 177.697 176.600 0.295 0.000 1.046 112 E CA 0.743 57.261 56.400 0.195 0.000 0.870 112 E CB 0.382 30.157 29.700 0.125 0.000 0.818 112 E HN 0.371 nan 8.360 nan 0.000 0.527 113 G N 1.142 110.069 108.800 0.212 0.000 3.286 113 G HA2 0.397 4.353 3.960 -0.007 0.000 0.166 113 G HA3 0.397 4.353 3.960 -0.007 0.000 0.166 113 G C 0.672 175.603 174.900 0.052 0.000 1.155 113 G CA -0.271 44.975 45.100 0.243 0.000 0.871 113 G HN 0.176 nan 8.290 nan 0.000 0.637 114 I N -2.048 118.455 120.570 -0.112 0.000 3.941 114 I HA 0.491 4.657 4.170 -0.007 0.000 0.335 114 I C 1.182 177.135 176.117 -0.272 0.000 1.402 114 I CA 0.379 61.471 61.300 -0.346 0.000 1.112 114 I CB 0.365 38.041 38.000 -0.541 0.000 1.043 114 I HN 0.818 nan 8.210 nan 0.000 0.395 115 G N 1.283 109.993 108.800 -0.149 0.000 2.249 115 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.273 115 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.273 115 G C 0.070 175.037 174.900 0.112 0.000 1.036 115 G CA -0.035 45.039 45.100 -0.043 0.000 0.824 115 G HN 0.660 nan 8.290 nan 0.000 0.504 116 Y N 0.384 120.620 120.300 -0.108 0.000 2.904 116 Y HA -0.020 4.526 4.550 -0.007 0.000 0.336 116 Y C 1.673 177.664 175.900 0.152 0.000 1.263 116 Y CA 0.668 58.737 58.100 -0.051 0.000 1.547 116 Y CB 0.482 38.700 38.460 -0.404 0.000 1.272 116 Y HN 0.489 nan 8.280 nan 0.000 0.596 117 N N 2.634 121.472 118.700 0.230 0.000 2.240 117 N HA 0.135 4.871 4.740 -0.007 0.000 0.240 117 N C -1.134 174.426 175.510 0.082 0.000 1.277 117 N CA 0.174 53.322 53.050 0.162 0.000 0.873 117 N CB 0.553 39.083 38.487 0.071 0.000 1.222 117 N HN 0.259 nan 8.380 nan 0.000 0.507 118 I N 1.358 121.990 120.570 0.103 0.000 2.582 118 I HA 0.510 4.676 4.170 -0.007 0.000 0.292 118 I C -0.602 175.613 176.117 0.165 0.000 1.066 118 I CA -0.815 60.536 61.300 0.085 0.000 1.053 118 I CB 2.186 40.229 38.000 0.073 0.000 1.241 118 I HN -0.081 nan 8.210 nan 0.000 0.421 119 I N 4.727 125.403 120.570 0.177 0.000 2.478 119 I HA 0.408 4.574 4.170 -0.007 0.000 0.287 119 I C -0.046 176.204 176.117 0.221 0.000 1.042 119 I CA -0.633 60.785 61.300 0.197 0.000 1.067 119 I CB 2.399 40.492 38.000 0.154 0.000 1.233 119 I HN 0.494 nan 8.210 nan 0.000 0.431 120 R N 5.378 126.024 120.500 0.244 0.000 2.349 120 R HA 0.706 5.042 4.340 -0.007 0.000 0.299 120 R C -1.531 174.959 176.300 0.317 0.000 1.027 120 R CA -0.382 55.902 56.100 0.308 0.000 0.958 120 R CB 1.394 31.885 30.300 0.318 0.000 1.047 120 R HN 0.452 nan 8.270 nan 0.000 0.468 121 V N 7.180 127.314 119.914 0.366 0.000 2.380 121 V HA 0.331 4.447 4.120 -0.007 0.000 0.286 121 V C -2.255 174.015 176.094 0.295 0.000 1.015 121 V CA -2.135 60.376 62.300 0.352 0.000 0.834 121 V CB 1.603 33.714 31.823 0.480 0.000 1.009 121 V HN 0.848 nan 8.190 nan 0.000 0.428 122 P HA 0.206 nan 4.420 nan 0.000 0.268 122 P C -0.288 177.079 177.300 0.111 0.000 1.204 122 P CA 0.072 63.295 63.100 0.206 0.000 0.768 122 P CB 0.398 32.052 31.700 -0.076 0.000 0.842 123 M N 3.348 122.942 119.600 -0.010 0.000 2.319 123 M HA 0.423 4.899 4.480 -0.007 0.000 0.343 123 M C 0.698 176.960 176.300 -0.064 0.000 1.364 123 M CA 0.274 55.515 55.300 -0.099 0.000 1.292 123 M CB -0.506 31.826 32.600 -0.446 0.000 1.432 123 M HN 0.597 nan 8.290 nan 0.000 0.448 124 A N 1.684 124.369 122.820 -0.226 0.000 5.950 124 A HA -0.165 4.151 4.320 -0.007 0.000 0.259 124 A C 0.315 177.579 177.584 -0.534 0.000 2.176 124 A CA 0.352 52.020 52.037 -0.615 0.000 0.709 124 A CB -1.751 16.622 19.000 -1.044 0.000 1.054 124 A HN 0.910 nan 8.150 nan 0.000 0.357 125 S N -0.190 114.907 115.700 -1.005 0.000 2.580 125 S HA 0.578 5.044 4.470 -0.007 0.000 0.274 125 S C 0.554 174.905 174.600 -0.415 0.000 1.329 125 S CA 0.314 58.039 58.200 -0.793 0.000 1.036 125 S CB 0.456 63.031 63.200 -1.041 0.000 0.919 125 S HN 2.543 nan 8.310 nan 0.000 0.515 126 C N 0.864 119.959 119.300 -0.342 0.000 3.312 126 C HA 0.651 5.107 4.460 -0.007 0.000 0.368 126 C C 1.353 176.388 174.990 0.075 0.000 2.465 126 C CA 0.032 58.821 59.018 -0.382 0.000 1.359 126 C CB 0.526 27.479 27.740 -1.312 0.000 2.896 126 C HN 0.860 nan 8.230 nan 0.000 0.470 127 D N 0.651 121.099 120.400 0.079 0.000 2.219 127 D HA -0.103 4.533 4.640 -0.007 0.000 0.205 127 D C 0.543 176.746 176.300 -0.162 0.000 0.970 127 D CA 1.113 55.088 54.000 -0.041 0.000 0.851 127 D CB -0.474 40.102 40.800 -0.373 0.000 0.943 127 D HN 0.585 nan 8.370 nan 0.000 0.488 128 F N 1.203 121.149 119.950 -0.007 0.000 2.606 128 F HA 0.346 4.869 4.527 -0.007 0.000 0.347 128 F C 0.277 176.046 175.800 -0.052 0.000 1.207 128 F CA -0.071 57.875 58.000 -0.089 0.000 1.306 128 F CB 0.218 39.029 39.000 -0.316 0.000 1.657 128 F HN -0.248 nan 8.300 nan 0.000 0.606 129 S N 0.518 116.309 115.700 0.153 0.000 2.607 129 S HA 0.466 4.932 4.470 -0.007 0.000 0.273 129 S C 0.476 175.190 174.600 0.190 0.000 1.148 129 S CA -0.723 57.570 58.200 0.155 0.000 0.833 129 S CB 1.644 64.908 63.200 0.106 0.000 1.130 129 S HN 0.406 nan 8.310 nan 0.000 0.470 130 I N -0.652 120.002 120.570 0.138 0.000 3.976 130 I HA 0.474 4.640 4.170 -0.007 0.000 0.337 130 I C 0.339 176.493 176.117 0.063 0.000 1.359 130 I CA -0.307 61.065 61.300 0.121 0.000 1.098 130 I CB -0.156 37.893 38.000 0.081 0.000 1.027 130 I HN 0.513 nan 8.210 nan 0.000 0.394 131 R N 0.394 120.890 120.500 -0.007 0.000 2.741 131 R HA 0.466 4.802 4.340 -0.007 0.000 0.274 131 R C -1.062 175.050 176.300 -0.313 0.000 1.029 131 R CA -0.426 55.578 56.100 -0.160 0.000 0.880 131 R CB 0.565 30.840 30.300 -0.040 0.000 1.264 131 R HN 0.072 nan 8.270 nan 0.000 0.465 132 T N -0.704 113.583 114.554 -0.445 0.000 2.875 132 T HA 0.671 5.017 4.350 -0.007 0.000 0.284 132 T C -0.520 174.106 174.700 -0.123 0.000 0.995 132 T CA -0.476 61.336 62.100 -0.480 0.000 1.060 132 T CB 0.609 69.118 68.868 -0.599 0.000 0.967 132 T HN 0.657 nan 8.240 nan 0.000 0.476 133 Y N -1.153 119.015 120.300 -0.219 0.000 2.687 133 Y HA 0.654 5.200 4.550 -0.006 0.000 0.338 133 Y C -0.562 175.241 175.900 -0.161 0.000 1.189 133 Y CA -1.045 56.962 58.100 -0.155 0.000 1.097 133 Y CB 0.619 39.001 38.460 -0.130 0.000 1.342 133 Y HN 0.985 nan 8.280 nan 0.000 0.461 134 T N -2.415 112.128 114.554 -0.018 0.000 2.773 134 T HA 0.425 4.771 4.350 -0.007 0.000 0.278 134 T C -0.305 174.430 174.700 0.058 0.000 1.011 134 T CA -0.652 61.394 62.100 -0.091 0.000 1.014 134 T CB 0.975 69.850 68.868 0.011 0.000 1.293 134 T HN 0.764 nan 8.240 nan 0.000 0.554 135 Y N -0.053 120.335 120.300 0.146 0.000 2.546 135 Y HA 0.462 5.008 4.550 -0.007 0.000 0.287 135 Y C 1.652 177.382 175.900 -0.283 0.000 1.158 135 Y CA -0.079 57.834 58.100 -0.312 0.000 1.307 135 Y CB 0.304 38.096 38.460 -1.113 0.000 1.036 135 Y HN 0.763 nan 8.280 nan 0.000 0.532 136 A N -0.371 122.605 122.820 0.260 0.000 3.410 136 A HA 0.245 4.560 4.320 -0.007 0.000 0.276 136 A C -0.055 177.822 177.584 0.488 0.000 0.995 136 A CA -0.459 51.813 52.037 0.392 0.000 0.934 136 A CB -0.174 19.203 19.000 0.628 0.000 1.191 136 A HN 0.131 nan 8.150 nan 0.000 0.511 137 D N 0.434 121.028 120.400 0.323 0.000 2.317 137 D HA -0.021 4.615 4.640 -0.007 0.000 0.211 137 D C 0.373 176.859 176.300 0.310 0.000 0.966 137 D CA 1.044 55.237 54.000 0.323 0.000 0.876 137 D CB 0.220 41.125 40.800 0.175 0.000 0.927 137 D HN 0.413 nan 8.370 nan 0.000 0.519 138 T N 3.780 118.452 114.554 0.197 0.000 2.784 138 T HA 0.137 4.482 4.350 -0.007 0.000 0.291 138 T C -2.342 172.155 174.700 -0.340 0.000 0.942 138 T CA -1.045 61.050 62.100 -0.008 0.000 1.161 138 T CB 1.118 69.984 68.868 -0.004 0.000 0.885 138 T HN -0.024 nan 8.240 nan 0.000 0.534 139 P HA 0.158 nan 4.420 nan 0.000 0.269 139 P C 0.048 176.622 177.300 -1.210 0.000 1.209 139 P CA -0.028 62.401 63.100 -1.119 0.000 0.776 139 P CB 0.269 31.712 31.700 -0.428 0.000 0.876 140 D N -0.496 118.830 120.400 -1.790 0.000 2.723 140 D HA -0.189 4.447 4.640 -0.007 0.000 0.236 140 D C -0.297 175.503 176.300 -0.833 0.000 1.138 140 D CA 1.142 54.485 54.000 -1.096 0.000 0.676 140 D CB -1.768 38.862 40.800 -0.282 0.000 1.069 140 D HN 0.422 nan 8.370 nan 0.000 0.430 141 D N -0.788 118.900 120.400 -1.187 0.000 2.772 141 D HA 0.189 4.825 4.640 -0.007 0.000 0.273 141 D C 0.843 177.108 176.300 -0.058 0.000 1.233 141 D CA -0.548 53.232 54.000 -0.366 0.000 0.984 141 D CB -0.595 40.114 40.800 -0.153 0.000 1.000 141 D HN 0.106 nan 8.370 nan 0.000 0.514 142 F N 0.264 120.281 119.950 0.111 0.000 2.333 142 F HA -0.086 4.437 4.527 -0.007 0.000 0.300 142 F C 2.200 178.094 175.800 0.158 0.000 1.083 142 F CA 0.705 58.861 58.000 0.259 0.000 1.395 142 F CB 0.217 39.305 39.000 0.146 0.000 1.056 142 F HN 0.233 nan 8.300 nan 0.000 0.529 143 Q N -0.104 119.780 119.800 0.139 0.000 2.360 143 Q HA 0.175 4.511 4.340 -0.007 0.000 0.202 143 Q C 1.005 176.899 176.000 -0.176 0.000 0.915 143 Q CA 0.155 55.901 55.803 -0.095 0.000 0.943 143 Q CB 0.029 28.554 28.738 -0.356 0.000 1.064 143 Q HN 0.476 nan 8.270 nan 0.000 0.511 144 L N 0.511 121.751 121.223 0.028 0.000 3.634 144 L HA -0.320 4.016 4.340 -0.007 0.000 0.423 144 L C 0.744 177.694 176.870 0.134 0.000 1.253 144 L CA 0.143 55.092 54.840 0.181 0.000 0.885 144 L CB -2.061 40.153 42.059 0.258 0.000 1.789 144 L HN 0.402 nan 8.230 nan 0.000 0.904 145 H N -0.601 118.578 119.070 0.181 0.000 2.387 145 H HA -0.035 4.517 4.556 -0.007 0.000 0.299 145 H C 1.719 177.141 175.328 0.157 0.000 1.090 145 H CA 1.619 57.750 56.048 0.139 0.000 1.332 145 H CB 0.124 29.943 29.762 0.096 0.000 1.386 145 H HN 0.487 nan 8.280 nan 0.000 0.516 146 N N 0.541 119.408 118.700 0.280 0.000 2.268 146 N HA -0.030 4.706 4.740 -0.007 0.000 0.204 146 N C -0.395 175.261 175.510 0.243 0.000 1.124 146 N CA -0.091 53.089 53.050 0.217 0.000 0.838 146 N CB 0.080 38.660 38.487 0.155 0.000 0.994 146 N HN 0.181 nan 8.380 nan 0.000 0.489 147 F N 2.980 123.018 119.950 0.146 0.000 2.602 147 F HA 0.005 4.528 4.527 -0.007 0.000 0.385 147 F C 0.644 176.495 175.800 0.086 0.000 1.063 147 F CA -0.050 58.023 58.000 0.121 0.000 1.233 147 F CB 0.445 39.474 39.000 0.049 0.000 1.067 147 F HN -0.059 nan 8.300 nan 0.000 0.564 148 S N 6.091 121.640 115.700 -0.252 0.000 2.570 148 S HA 0.570 5.036 4.470 -0.007 0.000 0.270 148 S C -1.255 173.236 174.600 -0.181 0.000 1.149 148 S CA -1.265 56.890 58.200 -0.076 0.000 0.837 148 S CB 1.180 64.403 63.200 0.039 0.000 1.124 148 S HN 0.701 nan 8.310 nan 0.000 0.465 149 L N 2.693 123.876 121.223 -0.068 0.000 2.331 149 L HA 0.471 4.807 4.340 -0.007 0.000 0.278 149 L C -1.644 175.254 176.870 0.047 0.000 1.106 149 L CA -1.518 53.322 54.840 0.000 0.000 0.824 149 L CB 0.423 42.448 42.059 -0.058 0.000 1.142 149 L HN 0.612 nan 8.230 nan 0.000 0.443 150 P HA 0.108 nan 4.420 nan 0.000 0.297 150 P C 0.161 177.417 177.300 -0.074 0.000 1.307 150 P CA -0.610 62.450 63.100 -0.066 0.000 0.773 150 P CB 0.657 32.193 31.700 -0.273 0.000 1.265 151 E N -0.033 120.100 120.200 -0.112 0.000 2.204 151 E HA -0.233 4.113 4.350 -0.007 0.000 0.195 151 E C 1.240 177.800 176.600 -0.067 0.000 0.990 151 E CA 1.249 57.601 56.400 -0.080 0.000 0.821 151 E CB -0.394 29.262 29.700 -0.073 0.000 0.750 151 E HN 0.276 nan 8.360 nan 0.000 0.477 152 E N 1.267 121.409 120.200 -0.097 0.000 2.118 152 E HA -0.187 4.159 4.350 -0.007 0.000 0.195 152 E C 1.356 177.996 176.600 0.066 0.000 0.992 152 E CA 1.997 58.391 56.400 -0.011 0.000 0.804 152 E CB -0.032 29.681 29.700 0.021 0.000 0.741 152 E HN 0.498 nan 8.360 nan 0.000 0.458 153 D N -1.289 119.164 120.400 0.089 0.000 2.146 153 D HA -0.094 4.542 4.640 -0.007 0.000 0.209 153 D C 2.011 178.242 176.300 -0.114 0.000 0.973 153 D CA 1.915 55.957 54.000 0.071 0.000 0.860 153 D CB -0.282 40.605 40.800 0.144 0.000 1.015 153 D HN 0.252 nan 8.370 nan 0.000 0.465 154 T N -1.464 113.003 114.554 -0.145 0.000 2.951 154 T HA -0.069 4.277 4.350 -0.007 0.000 0.268 154 T C 1.703 176.348 174.700 -0.092 0.000 1.073 154 T CA 0.877 62.859 62.100 -0.196 0.000 1.134 154 T CB 0.043 68.848 68.868 -0.105 0.000 0.884 154 T HN -0.014 nan 8.240 nan 0.000 0.479 155 K N 0.007 120.375 120.400 -0.053 0.000 2.313 155 K HA 0.302 4.618 4.320 -0.007 0.000 0.197 155 K C 1.890 178.480 176.600 -0.016 0.000 1.061 155 K CA 0.125 56.396 56.287 -0.026 0.000 0.980 155 K CB 0.193 32.680 32.500 -0.022 0.000 0.888 155 K HN 0.355 nan 8.250 nan 0.000 0.502 156 L N -0.007 121.209 121.223 -0.012 0.000 2.416 156 L HA 0.114 4.450 4.340 -0.007 0.000 0.188 156 L C 2.148 179.025 176.870 0.012 0.000 1.145 156 L CA 0.316 55.159 54.840 0.005 0.000 0.826 156 L CB -0.486 41.583 42.059 0.016 0.000 1.064 156 L HN -0.112 nan 8.230 nan 0.000 0.490 157 K N 0.728 121.150 120.400 0.036 0.000 2.025 157 K HA -0.061 4.255 4.320 -0.007 0.000 0.207 157 K C 2.050 178.655 176.600 0.010 0.000 1.049 157 K CA 1.389 57.715 56.287 0.066 0.000 0.933 157 K CB -0.138 32.465 32.500 0.172 0.000 0.714 157 K HN 0.165 nan 8.250 nan 0.000 0.438 158 I N 0.909 121.440 120.570 -0.065 0.000 2.163 158 I HA -0.179 3.986 4.170 -0.007 0.000 0.240 158 I C -0.955 175.097 176.117 -0.108 0.000 1.081 158 I CA 1.070 62.260 61.300 -0.184 0.000 1.353 158 I CB -0.937 36.829 38.000 -0.389 0.000 1.054 158 I HN 0.059 nan 8.210 nan 0.000 0.407 159 P HA -0.156 nan 4.420 nan 0.000 0.216 159 P C 1.936 179.255 177.300 0.032 0.000 1.150 159 P CA 1.417 64.560 63.100 0.072 0.000 0.837 159 P CB 0.033 31.757 31.700 0.040 0.000 0.786 160 L N -1.407 119.811 121.223 -0.008 0.000 2.017 160 L HA -0.164 4.172 4.340 -0.007 0.000 0.208 160 L C 2.400 179.219 176.870 -0.084 0.000 1.073 160 L CA 1.419 56.245 54.840 -0.024 0.000 0.745 160 L CB -0.783 41.273 42.059 -0.005 0.000 0.894 160 L HN -0.072 nan 8.230 nan 0.000 0.432 161 I N -1.140 119.359 120.570 -0.118 0.000 2.163 161 I HA -0.344 3.822 4.170 -0.007 0.000 0.243 161 I C 2.645 178.625 176.117 -0.228 0.000 1.085 161 I CA 1.105 62.281 61.300 -0.208 0.000 1.347 161 I CB -0.586 37.301 38.000 -0.189 0.000 1.044 161 I HN 0.309 nan 8.210 nan 0.000 0.408 162 H N 1.020 120.035 119.070 -0.090 0.000 2.319 162 H HA -0.160 4.392 4.556 -0.007 0.000 0.297 162 H C 2.529 177.800 175.328 -0.094 0.000 1.097 162 H CA 1.666 57.666 56.048 -0.080 0.000 1.285 162 H CB -0.309 29.422 29.762 -0.051 0.000 1.368 162 H HN 0.320 nan 8.280 nan 0.000 0.495 163 R N 0.153 120.669 120.500 0.027 0.000 2.075 163 R HA -0.020 4.316 4.340 -0.007 0.000 0.232 163 R C 2.623 178.873 176.300 -0.084 0.000 1.126 163 R CA 0.938 57.031 56.100 -0.011 0.000 0.963 163 R CB -0.207 30.093 30.300 -0.000 0.000 0.858 163 R HN 0.238 nan 8.270 nan 0.000 0.435 164 A N 1.486 124.172 122.820 -0.223 0.000 1.883 164 A HA -0.171 4.145 4.320 -0.007 0.000 0.217 164 A C 2.160 179.529 177.584 -0.359 0.000 1.186 164 A CA 1.312 53.038 52.037 -0.518 0.000 0.624 164 A CB -0.688 17.600 19.000 -1.187 0.000 0.822 164 A HN 0.176 nan 8.150 nan 0.000 0.444 165 L N -1.052 120.022 121.223 -0.248 0.000 2.042 165 L HA -0.278 4.058 4.340 -0.007 0.000 0.210 165 L C 2.881 179.729 176.870 -0.038 0.000 1.076 165 L CA 1.901 56.671 54.840 -0.116 0.000 0.749 165 L CB -0.960 41.059 42.059 -0.067 0.000 0.893 165 L HN 0.538 nan 8.230 nan 0.000 0.432 166 Q N -0.071 119.716 119.800 -0.020 0.000 2.135 166 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 166 Q C 2.225 178.237 176.000 0.020 0.000 0.981 166 Q CA 1.337 57.143 55.803 0.005 0.000 0.856 166 Q CB -0.063 28.680 28.738 0.008 0.000 0.902 166 Q HN 0.524 nan 8.270 nan 0.000 0.425 167 L N -0.173 121.065 121.223 0.026 0.000 2.509 167 L HA 0.178 4.514 4.340 -0.007 0.000 0.222 167 L C 0.729 177.661 176.870 0.103 0.000 1.123 167 L CA -0.574 54.307 54.840 0.068 0.000 0.856 167 L CB -0.034 42.082 42.059 0.096 0.000 0.985 167 L HN -0.004 nan 8.230 nan 0.000 0.456 168 A N 0.408 123.284 122.820 0.093 0.000 2.548 168 A HA -0.090 4.226 4.320 -0.007 0.000 0.247 168 A C 1.373 179.018 177.584 0.101 0.000 1.067 168 A CA 0.107 52.226 52.037 0.137 0.000 0.757 168 A CB 0.321 19.380 19.000 0.098 0.000 0.996 168 A HN 0.427 nan 8.150 nan 0.000 0.504 169 Q N 1.843 121.709 119.800 0.110 0.000 2.061 169 Q HA -0.165 4.171 4.340 -0.007 0.000 0.204 169 Q C 0.400 176.432 176.000 0.053 0.000 0.984 169 Q CA 1.671 57.514 55.803 0.068 0.000 0.846 169 Q CB 0.071 28.834 28.738 0.043 0.000 0.902 169 Q HN 0.810 nan 8.270 nan 0.000 0.421 170 R N -0.183 120.354 120.500 0.061 0.000 2.888 170 R HA 0.461 4.797 4.340 -0.007 0.000 0.266 170 R C -2.608 173.715 176.300 0.038 0.000 1.020 170 R CA -2.222 53.901 56.100 0.038 0.000 0.963 170 R CB 1.024 31.340 30.300 0.028 0.000 1.197 170 R HN 0.004 nan 8.270 nan 0.000 0.481 171 P HA 0.003 nan 4.420 nan 0.000 0.265 171 P C -0.896 176.402 177.300 -0.004 0.000 1.193 171 P CA -0.044 63.056 63.100 0.002 0.000 0.765 171 P CB 0.494 32.187 31.700 -0.013 0.000 0.823 172 V N 3.278 123.189 119.914 -0.005 0.000 2.483 172 V HA 0.297 4.413 4.120 -0.007 0.000 0.295 172 V C 0.341 176.411 176.094 -0.040 0.000 1.035 172 V CA -0.232 62.069 62.300 0.002 0.000 0.896 172 V CB 1.776 33.607 31.823 0.014 0.000 0.986 172 V HN 0.457 nan 8.190 nan 0.000 0.447 173 S N 5.208 120.871 115.700 -0.061 0.000 2.442 173 S HA 0.657 5.123 4.470 -0.007 0.000 0.297 173 S C -0.430 174.209 174.600 0.065 0.000 1.131 173 S CA -0.478 57.693 58.200 -0.048 0.000 1.092 173 S CB 0.787 63.793 63.200 -0.324 0.000 0.998 173 S HN 0.484 nan 8.310 nan 0.000 0.478 174 L N 3.651 124.907 121.223 0.055 0.000 2.307 174 L HA 0.603 4.939 4.340 -0.007 0.000 0.282 174 L C -0.630 176.461 176.870 0.369 0.000 1.051 174 L CA -0.853 53.979 54.840 -0.014 0.000 0.804 174 L CB 0.941 42.587 42.059 -0.687 0.000 1.197 174 L HN 0.414 nan 8.230 nan 0.000 0.431 175 L N 3.305 124.812 121.223 0.473 0.000 2.356 175 L HA 0.834 5.170 4.340 -0.007 0.000 0.277 175 L C -0.456 176.693 176.870 0.465 0.000 0.996 175 L CA -0.140 54.979 54.840 0.466 0.000 0.822 175 L CB 1.572 43.854 42.059 0.372 0.000 1.256 175 L HN 0.658 nan 8.230 nan 0.000 0.413 176 A N 3.211 126.174 122.820 0.238 0.000 2.340 176 A HA 0.927 5.243 4.320 -0.007 0.000 0.331 176 A C -0.727 176.817 177.584 -0.067 0.000 1.140 176 A CA -0.453 51.563 52.037 -0.036 0.000 0.801 176 A CB 1.174 19.807 19.000 -0.612 0.000 1.234 176 A HN 0.720 nan 8.150 nan 0.000 0.469 177 S N 2.460 118.151 115.700 -0.015 0.000 2.572 177 S HA 0.691 5.157 4.470 -0.007 0.000 0.274 177 S C -3.108 171.552 174.600 0.100 0.000 1.150 177 S CA -0.822 57.382 58.200 0.008 0.000 0.944 177 S CB 2.305 65.525 63.200 0.033 0.000 1.071 177 S HN 0.642 nan 8.310 nan 0.000 0.479 178 P HA 0.331 nan 4.420 nan 0.000 0.290 178 P C 0.047 177.515 177.300 0.279 0.000 1.275 178 P CA -0.696 62.503 63.100 0.165 0.000 0.841 178 P CB 1.209 32.936 31.700 0.045 0.000 1.042 179 W N 0.798 122.115 121.300 0.028 0.000 2.601 179 W HA 0.043 4.699 4.660 -0.007 0.000 0.292 179 W C 0.775 177.291 176.519 -0.004 0.000 1.153 179 W CA 0.709 58.085 57.345 0.050 0.000 1.448 179 W CB 0.196 29.710 29.460 0.090 0.000 1.113 179 W HN 0.240 nan 8.180 nan 0.000 0.548 180 T N 0.161 114.809 114.554 0.157 0.000 2.907 180 T HA 0.336 4.682 4.350 -0.007 0.000 0.292 180 T C -0.005 174.483 174.700 -0.354 0.000 1.043 180 T CA -0.443 61.586 62.100 -0.118 0.000 1.003 180 T CB 1.538 70.342 68.868 -0.107 0.000 1.084 180 T HN -0.040 nan 8.240 nan 0.000 0.483 181 S N 3.637 118.834 115.700 -0.838 0.000 2.655 181 S HA 0.602 5.068 4.470 -0.007 0.000 0.265 181 S C -2.694 171.489 174.600 -0.695 0.000 1.240 181 S CA -1.187 56.247 58.200 -1.276 0.000 0.986 181 S CB 0.112 62.117 63.200 -1.992 0.000 0.985 181 S HN 0.547 nan 8.310 nan 0.000 0.562 182 P HA 0.005 nan 4.420 nan 0.000 0.263 182 P C 1.119 178.010 177.300 -0.681 0.000 1.168 182 P CA 0.418 63.142 63.100 -0.627 0.000 0.759 182 P CB 0.197 31.243 31.700 -1.090 0.000 0.782 183 T N -0.542 113.788 114.554 -0.373 0.000 2.995 183 T HA -0.117 4.229 4.350 -0.007 0.000 0.269 183 T C 1.282 175.889 174.700 -0.156 0.000 1.091 183 T CA 0.454 62.416 62.100 -0.230 0.000 1.128 183 T CB -0.669 68.150 68.868 -0.082 0.000 0.891 183 T HN 0.560 nan 8.240 nan 0.000 0.492 184 W N 1.142 122.392 121.300 -0.084 0.000 2.825 184 W HA 0.296 4.951 4.660 -0.007 0.000 0.243 184 W C 0.754 177.270 176.519 -0.005 0.000 1.293 184 W CA -0.365 56.954 57.345 -0.044 0.000 1.403 184 W CB -0.880 28.549 29.460 -0.052 0.000 1.134 184 W HN 0.276 nan 8.180 nan 0.000 0.666 185 L N 0.678 121.682 121.223 -0.366 0.000 2.607 185 L HA 0.206 4.542 4.340 -0.007 0.000 0.228 185 L C 0.657 177.318 176.870 -0.348 0.000 1.123 185 L CA 0.503 55.182 54.840 -0.268 0.000 0.890 185 L CB -0.227 41.533 42.059 -0.499 0.000 1.103 185 L HN -0.273 nan 8.230 nan 0.000 0.468 186 K N -0.395 119.812 120.400 -0.322 0.000 2.156 186 K HA 0.237 4.553 4.320 -0.007 0.000 0.254 186 K C 1.180 177.636 176.600 -0.240 0.000 0.950 186 K CA -0.075 56.017 56.287 -0.325 0.000 0.849 186 K CB 1.816 34.128 32.500 -0.314 0.000 1.100 186 K HN -0.081 nan 8.250 nan 0.000 0.434 187 T N -1.693 112.718 114.554 -0.239 0.000 2.881 187 T HA -0.162 4.184 4.350 -0.007 0.000 0.270 187 T C 1.162 175.786 174.700 -0.127 0.000 1.068 187 T CA 1.446 63.438 62.100 -0.181 0.000 1.131 187 T CB -0.251 68.518 68.868 -0.166 0.000 0.871 187 T HN 0.654 nan 8.240 nan 0.000 0.479 188 N N 1.213 119.838 118.700 -0.124 0.000 2.236 188 N HA 0.193 4.929 4.740 -0.007 0.000 0.196 188 N C 1.442 176.911 175.510 -0.068 0.000 1.114 188 N CA 0.402 53.401 53.050 -0.085 0.000 0.859 188 N CB -0.612 37.829 38.487 -0.078 0.000 0.982 188 N HN 0.584 nan 8.380 nan 0.000 0.493 189 G N -0.328 108.426 108.800 -0.078 0.000 2.321 189 G HA2 -0.075 3.881 3.960 -0.007 0.000 0.287 189 G HA3 -0.075 3.881 3.960 -0.007 0.000 0.287 189 G C 0.049 174.924 174.900 -0.042 0.000 1.018 189 G CA 0.640 45.713 45.100 -0.045 0.000 0.855 189 G HN 0.899 nan 8.290 nan 0.000 0.507 190 A N -1.613 121.167 122.820 -0.067 0.000 2.498 190 A HA 0.858 5.174 4.320 -0.007 0.000 0.298 190 A C 1.201 178.750 177.584 -0.059 0.000 1.075 190 A CA 0.245 52.256 52.037 -0.044 0.000 0.714 190 A CB 1.343 20.329 19.000 -0.023 0.000 1.299 190 A HN 1.475 nan 8.150 nan 0.000 0.407 191 V N -0.648 119.246 119.914 -0.032 0.000 2.667 191 V HA 0.027 4.143 4.120 -0.007 0.000 0.252 191 V C 0.676 176.801 176.094 0.052 0.000 1.065 191 V CA 1.893 64.178 62.300 -0.025 0.000 1.083 191 V CB -1.538 30.263 31.823 -0.038 0.000 0.692 191 V HN 0.946 nan 8.190 nan 0.000 0.468 192 N N 0.184 118.937 118.700 0.088 0.000 3.369 192 N HA 0.652 5.388 4.740 -0.007 0.000 0.362 192 N C 0.451 176.003 175.510 0.069 0.000 1.523 192 N CA 0.186 53.319 53.050 0.139 0.000 0.684 192 N CB 0.483 39.080 38.487 0.184 0.000 1.796 192 N HN 0.987 nan 8.380 nan 0.000 0.641 193 G N -0.443 108.404 108.800 0.079 0.000 2.829 193 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.628 193 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.628 193 G C -0.878 174.030 174.900 0.014 0.000 1.412 193 G CA -0.134 44.986 45.100 0.033 0.000 0.864 193 G HN 0.866 nan 8.290 nan 0.000 0.544 194 K N 0.639 121.030 120.400 -0.015 0.000 2.338 194 K HA 0.544 4.860 4.320 -0.007 0.000 0.290 194 K C 0.529 177.083 176.600 -0.077 0.000 1.069 194 K CA 0.445 56.703 56.287 -0.048 0.000 0.941 194 K CB -0.246 32.229 32.500 -0.041 0.000 1.023 194 K HN 1.623 nan 8.250 nan 0.000 0.477 195 G N 1.876 110.607 108.800 -0.115 0.000 2.691 195 G HA2 0.321 4.277 3.960 -0.007 0.000 0.298 195 G HA3 0.321 4.277 3.960 -0.007 0.000 0.298 195 G C -1.437 173.324 174.900 -0.232 0.000 1.471 195 G CA -0.629 44.378 45.100 -0.155 0.000 0.912 195 G HN 0.516 nan 8.290 nan 0.000 0.553 196 S N -0.254 115.285 115.700 -0.269 0.000 2.806 196 S HA 0.673 5.139 4.470 -0.007 0.000 0.315 196 S C 0.218 174.549 174.600 -0.448 0.000 1.127 196 S CA -0.823 57.133 58.200 -0.407 0.000 0.918 196 S CB 1.092 64.121 63.200 -0.284 0.000 1.240 196 S HN 0.624 nan 8.310 nan 0.000 0.552 197 L N 1.611 122.475 121.223 -0.598 0.000 2.514 197 L HA 0.128 4.464 4.340 -0.007 0.000 0.280 197 L C 0.493 177.172 176.870 -0.318 0.000 1.223 197 L CA 0.249 54.753 54.840 -0.561 0.000 0.864 197 L CB 0.142 41.692 42.059 -0.848 0.000 1.118 197 L HN 0.542 nan 8.230 nan 0.000 0.494 198 K N 1.763 121.926 120.400 -0.396 0.000 2.258 198 K HA 0.357 4.673 4.320 -0.007 0.000 0.264 198 K C 0.708 177.205 176.600 -0.171 0.000 1.007 198 K CA 0.541 56.545 56.287 -0.472 0.000 0.941 198 K CB 0.680 32.518 32.500 -1.104 0.000 0.966 198 K HN 0.832 nan 8.250 nan 0.000 0.480 199 G N 1.221 109.975 108.800 -0.077 0.000 2.509 199 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.259 199 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.259 199 G C -0.994 173.979 174.900 0.121 0.000 1.169 199 G CA 0.253 45.428 45.100 0.125 0.000 0.953 199 G HN 0.719 nan 8.290 nan 0.000 0.563 200 Q N -0.871 118.959 119.800 0.050 0.000 2.456 200 Q HA 0.669 5.005 4.340 -0.007 0.000 0.284 200 Q C -3.173 172.410 176.000 -0.695 0.000 1.061 200 Q CA -2.147 53.490 55.803 -0.277 0.000 0.799 200 Q CB 2.513 31.158 28.738 -0.156 0.000 1.445 200 Q HN 0.428 nan 8.270 nan 0.000 0.411 201 P HA -0.060 nan 4.420 nan 0.000 0.263 201 P C 0.668 177.888 177.300 -0.132 0.000 1.168 201 P CA 2.380 65.218 63.100 -0.437 0.000 0.759 201 P CB 0.301 31.963 31.700 -0.062 0.000 0.782 202 G N 1.644 110.469 108.800 0.042 0.000 2.258 202 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.233 202 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.233 202 G C 0.181 175.137 174.900 0.093 0.000 1.006 202 G CA 0.339 45.477 45.100 0.063 0.000 0.620 202 G HN 0.734 nan 8.290 nan 0.000 0.511 203 D N 0.344 120.815 120.400 0.119 0.000 2.414 203 D HA 0.416 5.052 4.640 -0.007 0.000 0.251 203 D C 1.813 178.210 176.300 0.161 0.000 1.252 203 D CA -0.297 53.785 54.000 0.137 0.000 0.999 203 D CB 0.276 41.181 40.800 0.175 0.000 1.093 203 D HN 0.283 nan 8.370 nan 0.000 0.515 204 I N -0.479 120.086 120.570 -0.008 0.000 2.264 204 I HA -0.329 3.837 4.170 -0.007 0.000 0.248 204 I C 1.558 177.698 176.117 0.038 0.000 1.111 204 I CA 1.271 62.501 61.300 -0.116 0.000 1.382 204 I CB -0.079 37.644 38.000 -0.462 0.000 1.060 204 I HN 0.358 nan 8.210 nan 0.000 0.418 205 Y N -0.141 120.328 120.300 0.282 0.000 2.163 205 Y HA -0.282 4.264 4.550 -0.006 0.000 0.288 205 Y C 2.560 178.612 175.900 0.254 0.000 1.136 205 Y CA 1.927 60.212 58.100 0.307 0.000 1.147 205 Y CB -0.842 37.730 38.460 0.187 0.000 0.987 205 Y HN 0.239 nan 8.280 nan 0.000 0.509 206 H N -0.648 118.662 119.070 0.401 0.000 2.389 206 H HA -0.135 4.417 4.556 -0.007 0.000 0.299 206 H C 2.111 177.722 175.328 0.472 0.000 1.081 206 H CA 1.591 57.899 56.048 0.433 0.000 1.345 206 H CB -0.053 29.959 29.762 0.417 0.000 1.393 206 H HN 0.241 nan 8.280 nan 0.000 0.520 207 Q N -0.235 119.823 119.800 0.430 0.000 2.079 207 Q HA -0.076 4.260 4.340 -0.007 0.000 0.200 207 Q C 2.262 178.453 176.000 0.319 0.000 0.974 207 Q CA 1.539 57.525 55.803 0.306 0.000 0.840 207 Q CB -0.391 28.465 28.738 0.197 0.000 0.898 207 Q HN 0.474 nan 8.270 nan 0.000 0.430 208 T N 0.741 115.518 114.554 0.372 0.000 2.746 208 T HA -0.168 4.178 4.350 -0.007 0.000 0.267 208 T C 1.242 176.233 174.700 0.485 0.000 1.039 208 T CA 0.991 63.339 62.100 0.413 0.000 1.142 208 T CB -0.375 68.796 68.868 0.505 0.000 0.866 208 T HN 0.501 nan 8.240 nan 0.000 0.444 209 W N 1.587 123.037 121.300 0.249 0.000 2.358 209 W HA -0.125 4.531 4.660 -0.006 0.000 0.303 209 W C 2.548 179.367 176.519 0.500 0.000 1.208 209 W CA 0.850 58.340 57.345 0.241 0.000 1.274 209 W CB -0.209 29.273 29.460 0.036 0.000 1.138 209 W HN 0.290 nan 8.180 nan 0.000 0.515 210 A N 0.893 123.968 122.820 0.426 0.000 1.902 210 A HA -0.246 4.070 4.320 -0.007 0.000 0.217 210 A C 1.964 179.632 177.584 0.140 0.000 1.181 210 A CA 1.869 53.991 52.037 0.142 0.000 0.623 210 A CB -1.069 17.931 19.000 -0.000 0.000 0.818 210 A HN 0.403 nan 8.150 nan 0.000 0.443 211 R N -1.935 118.678 120.500 0.188 0.000 2.105 211 R HA -0.199 4.137 4.340 -0.007 0.000 0.239 211 R C 1.996 178.376 176.300 0.133 0.000 1.135 211 R CA 1.804 57.987 56.100 0.139 0.000 0.967 211 R CB -0.508 29.881 30.300 0.148 0.000 0.861 211 R HN 0.670 nan 8.270 nan 0.000 0.442 212 Y N -0.033 120.311 120.300 0.073 0.000 2.207 212 Y HA -0.279 4.268 4.550 -0.006 0.000 0.287 212 Y C 1.538 177.373 175.900 -0.108 0.000 1.156 212 Y CA 1.755 59.873 58.100 0.030 0.000 1.182 212 Y CB -0.205 38.355 38.460 0.167 0.000 0.979 212 Y HN 0.029 nan 8.280 nan 0.000 0.521 213 F N -0.894 119.026 119.950 -0.049 0.000 2.095 213 F HA -0.273 4.250 4.527 -0.007 0.000 0.298 213 F C 2.331 178.057 175.800 -0.122 0.000 1.104 213 F CA 1.756 59.677 58.000 -0.131 0.000 1.232 213 F CB -0.935 37.918 39.000 -0.245 0.000 0.987 213 F HN -0.120 nan 8.300 nan 0.000 0.475 214 V N -0.143 119.810 119.914 0.065 0.000 2.358 214 V HA -0.238 3.878 4.120 -0.007 0.000 0.246 214 V C 2.379 178.380 176.094 -0.155 0.000 1.047 214 V CA 1.463 63.757 62.300 -0.009 0.000 1.035 214 V CB -0.524 31.328 31.823 0.048 0.000 0.658 214 V HN 0.200 nan 8.190 nan 0.000 0.452 215 K N -0.246 119.945 120.400 -0.349 0.000 2.097 215 K HA -0.174 4.142 4.320 -0.007 0.000 0.206 215 K C 2.049 178.198 176.600 -0.750 0.000 1.049 215 K CA 1.643 57.473 56.287 -0.762 0.000 0.933 215 K CB -0.723 30.814 32.500 -1.604 0.000 0.717 215 K HN 0.532 nan 8.250 nan 0.000 0.442 216 F N 1.964 121.519 119.950 -0.659 0.000 2.075 216 F HA -0.149 4.374 4.527 -0.006 0.000 0.297 216 F C 2.001 177.664 175.800 -0.228 0.000 1.113 216 F CA 1.233 59.058 58.000 -0.292 0.000 1.218 216 F CB -0.360 38.492 39.000 -0.246 0.000 0.984 216 F HN -0.140 nan 8.300 nan 0.000 0.472 217 L N 0.134 121.133 121.223 -0.372 0.000 2.042 217 L HA -0.234 4.102 4.340 -0.007 0.000 0.210 217 L C 2.200 178.811 176.870 -0.432 0.000 1.076 217 L CA 1.442 55.928 54.840 -0.591 0.000 0.749 217 L CB -0.951 40.576 42.059 -0.887 0.000 0.893 217 L HN 0.125 nan 8.230 nan 0.000 0.432 218 D N 0.315 120.590 120.400 -0.208 0.000 2.104 218 D HA -0.177 4.459 4.640 -0.007 0.000 0.194 218 D C 2.248 178.543 176.300 -0.009 0.000 0.994 218 D CA 1.630 55.652 54.000 0.037 0.000 0.830 218 D CB -0.112 40.696 40.800 0.013 0.000 0.959 218 D HN 0.327 nan 8.370 nan 0.000 0.452 219 A N 0.032 122.809 122.820 -0.072 0.000 1.877 219 A HA -0.206 4.110 4.320 -0.007 0.000 0.216 219 A C 2.131 179.751 177.584 0.060 0.000 1.186 219 A CA 1.139 53.189 52.037 0.020 0.000 0.620 219 A CB -1.082 17.959 19.000 0.068 0.000 0.822 219 A HN 0.214 nan 8.150 nan 0.000 0.443 220 Y N -0.028 120.131 120.300 -0.235 0.000 2.224 220 Y HA -0.081 4.465 4.550 -0.007 0.000 0.289 220 Y C 2.883 178.801 175.900 0.031 0.000 1.146 220 Y CA 0.745 58.776 58.100 -0.115 0.000 1.182 220 Y CB -0.517 37.833 38.460 -0.184 0.000 0.983 220 Y HN 0.337 nan 8.280 nan 0.000 0.524 221 A N -0.029 122.877 122.820 0.143 0.000 1.972 221 A HA -0.218 4.097 4.320 -0.007 0.000 0.219 221 A C 2.020 179.649 177.584 0.076 0.000 1.169 221 A CA 1.833 53.951 52.037 0.136 0.000 0.635 221 A CB -0.589 18.530 19.000 0.197 0.000 0.810 221 A HN 0.526 nan 8.150 nan 0.000 0.446 222 E N -0.855 119.366 120.200 0.035 0.000 2.204 222 E HA -0.139 4.207 4.350 -0.007 0.000 0.194 222 E C 0.897 177.388 176.600 -0.181 0.000 0.989 222 E CA 0.912 57.268 56.400 -0.074 0.000 0.824 222 E CB -0.150 29.483 29.700 -0.111 0.000 0.756 222 E HN 0.722 nan 8.360 nan 0.000 0.477 223 H N 0.324 119.372 119.070 -0.036 0.000 2.537 223 H HA 0.184 4.736 4.556 -0.007 0.000 0.295 223 H C -0.146 175.248 175.328 0.110 0.000 1.054 223 H CA 0.157 56.204 56.048 -0.002 0.000 1.156 223 H CB 0.227 29.921 29.762 -0.112 0.000 1.468 223 H HN 0.044 nan 8.280 nan 0.000 0.551 224 K N 0.649 121.133 120.400 0.139 0.000 3.071 224 K HA -0.164 4.152 4.320 -0.007 0.000 0.265 224 K C -0.668 176.041 176.600 0.180 0.000 1.060 224 K CA 0.335 56.706 56.287 0.141 0.000 0.767 224 K CB -1.498 31.062 32.500 0.101 0.000 1.241 224 K HN 0.314 nan 8.250 nan 0.000 0.486 225 L N 0.900 122.196 121.223 0.121 0.000 2.386 225 L HA 0.371 4.707 4.340 -0.007 0.000 0.271 225 L C 0.061 176.965 176.870 0.057 0.000 0.993 225 L CA -0.849 54.009 54.840 0.031 0.000 0.819 225 L CB 1.940 43.983 42.059 -0.028 0.000 1.294 225 L HN 0.032 nan 8.230 nan 0.000 0.414 226 Q N 2.062 121.846 119.800 -0.026 0.000 2.387 226 Q HA 0.548 4.884 4.340 -0.007 0.000 0.273 226 Q C -1.414 174.547 176.000 -0.064 0.000 1.089 226 Q CA -0.659 55.182 55.803 0.064 0.000 0.824 226 Q CB 3.281 32.069 28.738 0.084 0.000 1.367 226 Q HN 0.323 nan 8.270 nan 0.000 0.443 227 F N 0.187 120.169 119.950 0.053 0.000 2.422 227 F HA 0.193 4.717 4.527 -0.006 0.000 0.333 227 F C 0.905 176.767 175.800 0.104 0.000 1.095 227 F CA -0.628 57.417 58.000 0.076 0.000 1.038 227 F CB 0.918 39.938 39.000 0.033 0.000 1.156 227 F HN 0.712 nan 8.300 nan 0.000 0.483 228 W N 3.444 124.804 121.300 0.100 0.000 2.443 228 W HA 0.446 5.102 4.660 -0.006 0.000 0.296 228 W C -0.249 176.281 176.519 0.019 0.000 1.202 228 W CA 0.975 58.330 57.345 0.017 0.000 1.312 228 W CB -0.056 29.382 29.460 -0.037 0.000 1.120 228 W HN 0.428 nan 8.180 nan 0.000 0.536 229 A N 0.360 123.012 122.820 -0.279 0.000 2.606 229 A HA 0.610 4.926 4.320 -0.007 0.000 0.293 229 A C -1.323 176.131 177.584 -0.217 0.000 1.082 229 A CA -0.209 51.455 52.037 -0.622 0.000 0.685 229 A CB 1.020 19.124 19.000 -1.494 0.000 1.284 229 A HN 0.553 nan 8.150 nan 0.000 0.408 230 V N -1.029 118.744 119.914 -0.234 0.000 2.823 230 V HA 0.929 5.045 4.120 -0.007 0.000 0.312 230 V C 0.013 176.033 176.094 -0.122 0.000 1.072 230 V CA 0.033 62.258 62.300 -0.126 0.000 0.937 230 V CB 1.304 33.111 31.823 -0.026 0.000 1.013 230 V HN 1.586 nan 8.190 nan 0.000 0.430 231 T N 0.740 115.260 114.554 -0.056 0.000 2.922 231 T HA 0.691 5.037 4.350 -0.007 0.000 0.285 231 T C 1.106 175.821 174.700 0.025 0.000 1.005 231 T CA 0.003 62.066 62.100 -0.061 0.000 1.061 231 T CB 1.645 70.467 68.868 -0.076 0.000 1.007 231 T HN 1.627 nan 8.240 nan 0.000 0.502 232 A N 0.845 123.625 122.820 -0.066 0.000 2.168 232 A HA 0.342 4.658 4.320 -0.007 0.000 0.215 232 A C 0.771 178.390 177.584 0.058 0.000 1.152 232 A CA 0.957 52.952 52.037 -0.070 0.000 0.716 232 A CB -0.801 18.088 19.000 -0.185 0.000 0.794 232 A HN 1.033 nan 8.150 nan 0.000 0.465 233 E N -1.721 118.473 120.200 -0.010 0.000 2.972 233 E HA 0.094 4.440 4.350 -0.007 0.000 0.311 233 E C -1.287 175.177 176.600 -0.227 0.000 1.132 233 E CA -0.299 56.084 56.400 -0.029 0.000 0.912 233 E CB -0.379 29.287 29.700 -0.057 0.000 1.174 233 E HN 0.206 nan 8.360 nan 0.000 0.462 234 N N 3.057 121.530 118.700 -0.379 0.000 2.475 234 N HA 0.146 4.882 4.740 -0.007 0.000 0.267 234 N C -0.727 174.442 175.510 -0.569 0.000 1.169 234 N CA 0.613 53.253 53.050 -0.683 0.000 0.947 234 N CB 0.412 37.949 38.487 -1.584 0.000 1.061 234 N HN 0.564 nan 8.380 nan 0.000 0.466 235 E N 1.741 121.602 120.200 -0.564 0.000 2.197 235 E HA -0.194 4.152 4.350 -0.007 0.000 0.184 235 E C -1.655 174.736 176.600 -0.349 0.000 1.439 235 E CA 0.086 56.200 56.400 -0.476 0.000 0.688 235 E CB -0.627 28.862 29.700 -0.352 0.000 1.090 235 E HN 0.701 nan 8.360 nan 0.000 0.341 236 P HA -0.273 nan 4.420 nan 0.000 0.217 236 P C 1.515 178.810 177.300 -0.009 0.000 1.148 236 P CA 1.950 65.039 63.100 -0.018 0.000 0.828 236 P CB 0.028 31.803 31.700 0.125 0.000 0.783 237 S N -0.112 115.510 115.700 -0.131 0.000 2.423 237 S HA -0.052 4.414 4.470 -0.007 0.000 0.231 237 S C 2.211 176.697 174.600 -0.189 0.000 1.014 237 S CA 0.983 59.148 58.200 -0.057 0.000 0.965 237 S CB -1.242 61.900 63.200 -0.098 0.000 0.785 237 S HN 0.157 nan 8.310 nan 0.000 0.495 238 A N 1.981 124.583 122.820 -0.365 0.000 1.902 238 A HA 0.206 4.522 4.320 -0.007 0.000 0.217 238 A C 2.316 179.519 177.584 -0.635 0.000 1.181 238 A CA 1.381 52.968 52.037 -0.750 0.000 0.623 238 A CB -1.680 16.621 19.000 -1.165 0.000 0.818 238 A HN 0.706 nan 8.150 nan 0.000 0.443 239 G N -0.811 107.774 108.800 -0.359 0.000 2.807 239 G HA2 0.157 4.113 3.960 -0.007 0.000 0.207 239 G HA3 0.157 4.113 3.960 -0.007 0.000 0.207 239 G C 1.029 175.843 174.900 -0.143 0.000 1.151 239 G CA 0.550 45.523 45.100 -0.211 0.000 0.800 239 G HN 0.460 nan 8.290 nan 0.000 0.523 240 L N -0.479 120.669 121.223 -0.126 0.000 2.640 240 L HA 0.387 4.723 4.340 -0.007 0.000 0.230 240 L C 0.356 177.192 176.870 -0.058 0.000 1.123 240 L CA -0.079 54.721 54.840 -0.065 0.000 0.900 240 L CB 0.192 42.242 42.059 -0.016 0.000 1.146 240 L HN 0.052 nan 8.230 nan 0.000 0.484 241 L N 0.786 121.965 121.223 -0.074 0.000 2.272 241 L HA 0.297 4.633 4.340 -0.007 0.000 0.289 241 L C 0.625 177.498 176.870 0.006 0.000 1.032 241 L CA -0.473 54.352 54.840 -0.026 0.000 0.810 241 L CB 1.600 43.654 42.059 -0.007 0.000 1.205 241 L HN 0.098 nan 8.230 nan 0.000 0.422 242 S N 1.455 117.150 115.700 -0.008 0.000 2.549 242 S HA 0.355 4.821 4.470 -0.007 0.000 0.286 242 S C 1.197 175.788 174.600 -0.014 0.000 1.314 242 S CA 0.081 58.272 58.200 -0.014 0.000 1.062 242 S CB 1.140 64.325 63.200 -0.024 0.000 0.865 242 S HN 1.063 nan 8.310 nan 0.000 0.498 243 G N 1.026 109.812 108.800 -0.024 0.000 2.184 243 G HA2 -0.319 3.636 3.960 -0.007 0.000 0.264 243 G HA3 -0.319 3.636 3.960 -0.007 0.000 0.264 243 G C -0.080 174.759 174.900 -0.101 0.000 0.975 243 G CA 0.275 45.336 45.100 -0.065 0.000 0.642 243 G HN 1.100 nan 8.290 nan 0.000 0.536 244 Y N 2.435 122.637 120.300 -0.164 0.000 2.802 244 Y HA 0.264 4.810 4.550 -0.007 0.000 0.333 244 Y C -0.328 175.394 175.900 -0.298 0.000 1.244 244 Y CA -0.200 57.762 58.100 -0.230 0.000 1.558 244 Y CB 1.008 39.382 38.460 -0.143 0.000 1.233 244 Y HN 0.112 nan 8.280 nan 0.000 0.547 245 P HA 0.006 nan 4.420 nan 0.000 0.239 245 P C -0.675 176.224 177.300 -0.670 0.000 1.188 245 P CA 0.742 63.327 63.100 -0.860 0.000 0.794 245 P CB 0.232 31.242 31.700 -1.150 0.000 0.937 246 F N -0.254 119.475 119.950 -0.369 0.000 2.483 246 F HA 0.460 4.984 4.527 -0.006 0.000 0.329 246 F C 0.937 176.932 175.800 0.324 0.000 1.064 246 F CA -1.704 56.278 58.000 -0.031 0.000 0.986 246 F CB 0.286 39.297 39.000 0.018 0.000 1.218 246 F HN -0.395 nan 8.300 nan 0.000 0.484 247 Q N 1.183 121.351 119.800 0.612 0.000 2.310 247 Q HA 0.268 4.604 4.340 -0.007 0.000 0.315 247 Q C -0.421 175.880 176.000 0.502 0.000 1.081 247 Q CA 0.413 56.494 55.803 0.464 0.000 0.981 247 Q CB 0.354 29.315 28.738 0.372 0.000 1.184 247 Q HN 0.753 nan 8.270 nan 0.000 0.389 248 C N 0.365 119.827 119.300 0.269 0.000 3.259 248 C HA 0.855 5.311 4.460 -0.007 0.000 0.344 248 C C -1.847 173.122 174.990 -0.035 0.000 1.401 248 C CA -1.253 57.840 59.018 0.126 0.000 1.219 248 C CB 0.673 28.464 27.740 0.084 0.000 1.521 248 C HN 0.821 nan 8.230 nan 0.000 0.455 249 L N 1.675 122.838 121.223 -0.100 0.000 2.676 249 L HA 0.696 5.032 4.340 -0.007 0.000 0.262 249 L C 0.080 176.838 176.870 -0.187 0.000 0.965 249 L CA 0.561 55.274 54.840 -0.212 0.000 0.920 249 L CB 1.195 43.105 42.059 -0.248 0.000 1.260 249 L HN 1.454 nan 8.230 nan 0.000 0.422 250 G N 3.315 111.940 108.800 -0.290 0.000 2.380 250 G HA2 0.506 4.462 3.960 -0.007 0.000 0.262 250 G HA3 0.506 4.462 3.960 -0.007 0.000 0.262 250 G C -1.177 173.528 174.900 -0.326 0.000 1.243 250 G CA -0.032 44.955 45.100 -0.189 0.000 0.865 250 G HN 0.365 nan 8.290 nan 0.000 0.513 251 F N 0.496 120.428 119.950 -0.031 0.000 2.547 251 F HA 0.377 4.900 4.527 -0.006 0.000 0.316 251 F C 0.970 176.861 175.800 0.151 0.000 1.121 251 F CA -0.840 57.165 58.000 0.009 0.000 0.911 251 F CB 2.078 41.066 39.000 -0.020 0.000 1.179 251 F HN 0.636 nan 8.300 nan 0.000 0.443 252 T N 0.026 114.719 114.554 0.233 0.000 2.802 252 T HA 0.152 4.498 4.350 -0.007 0.000 0.305 252 T C -1.849 172.617 174.700 -0.389 0.000 1.053 252 T CA -1.294 60.814 62.100 0.015 0.000 1.058 252 T CB 0.900 69.762 68.868 -0.010 0.000 0.988 252 T HN 0.350 nan 8.240 nan 0.000 0.539 253 P HA -0.055 nan 4.420 nan 0.000 0.218 253 P C 1.075 178.020 177.300 -0.592 0.000 1.149 253 P CA 1.071 63.236 63.100 -1.558 0.000 0.817 253 P CB 0.084 30.797 31.700 -1.645 0.000 0.785 254 E N -1.259 118.739 120.200 -0.338 0.000 2.072 254 E HA -0.185 4.161 4.350 -0.007 0.000 0.191 254 E C 2.209 178.824 176.600 0.025 0.000 0.985 254 E CA 1.001 57.316 56.400 -0.141 0.000 0.801 254 E CB -1.127 28.512 29.700 -0.102 0.000 0.750 254 E HN 0.483 nan 8.360 nan 0.000 0.452 255 H N 0.017 119.077 119.070 -0.018 0.000 2.353 255 H HA -0.155 4.398 4.556 -0.005 0.000 0.300 255 H C 2.263 177.780 175.328 0.315 0.000 1.090 255 H CA 1.457 57.602 56.048 0.161 0.000 1.327 255 H CB 0.268 30.144 29.762 0.190 0.000 1.383 255 H HN 0.151 nan 8.280 nan 0.000 0.508 256 Q N 0.814 120.789 119.800 0.292 0.000 2.061 256 Q HA -0.228 4.108 4.340 -0.007 0.000 0.204 256 Q C 2.572 178.623 176.000 0.084 0.000 0.984 256 Q CA 1.870 57.736 55.803 0.106 0.000 0.846 256 Q CB -0.126 28.641 28.738 0.048 0.000 0.902 256 Q HN 0.377 nan 8.270 nan 0.000 0.421 257 R N 0.032 120.536 120.500 0.008 0.000 2.094 257 R HA -0.212 4.124 4.340 -0.007 0.000 0.239 257 R C 1.372 177.695 176.300 0.039 0.000 1.137 257 R CA 2.170 58.259 56.100 -0.018 0.000 0.943 257 R CB -0.364 29.894 30.300 -0.070 0.000 0.850 257 R HN 0.386 nan 8.270 nan 0.000 0.433 258 D N -0.124 120.340 120.400 0.107 0.000 2.117 258 D HA -0.156 4.480 4.640 -0.007 0.000 0.198 258 D C 1.639 178.059 176.300 0.199 0.000 0.982 258 D CA 0.976 55.050 54.000 0.124 0.000 0.828 258 D CB -0.453 40.411 40.800 0.108 0.000 0.967 258 D HN 0.223 nan 8.370 nan 0.000 0.464 259 F N 1.725 121.785 119.950 0.184 0.000 2.126 259 F HA -0.139 4.384 4.527 -0.007 0.000 0.299 259 F C 2.099 177.905 175.800 0.010 0.000 1.096 259 F CA 1.025 59.147 58.000 0.203 0.000 1.255 259 F CB -0.457 38.749 39.000 0.344 0.000 0.997 259 F HN -0.132 nan 8.300 nan 0.000 0.479 260 I N 0.214 120.631 120.570 -0.255 0.000 2.142 260 I HA -0.306 3.860 4.170 -0.007 0.000 0.240 260 I C 2.730 178.666 176.117 -0.301 0.000 1.078 260 I CA 1.311 62.360 61.300 -0.419 0.000 1.343 260 I CB -1.077 36.785 38.000 -0.229 0.000 1.046 260 I HN 0.231 nan 8.210 nan 0.000 0.405 261 A N 0.848 123.613 122.820 -0.091 0.000 1.877 261 A HA -0.175 4.141 4.320 -0.007 0.000 0.216 261 A C 2.362 179.921 177.584 -0.041 0.000 1.186 261 A CA 1.500 53.550 52.037 0.021 0.000 0.620 261 A CB -0.378 18.648 19.000 0.044 0.000 0.822 261 A HN 0.291 nan 8.150 nan 0.000 0.443 262 R N -0.671 119.794 120.500 -0.057 0.000 2.140 262 R HA 0.079 4.415 4.340 -0.007 0.000 0.213 262 R C 0.608 176.862 176.300 -0.077 0.000 1.059 262 R CA 1.304 57.385 56.100 -0.033 0.000 1.000 262 R CB -0.260 30.054 30.300 0.025 0.000 0.910 262 R HN 0.624 nan 8.270 nan 0.000 0.455 263 D N -0.396 119.902 120.400 -0.170 0.000 3.208 263 D HA -0.012 4.624 4.640 -0.007 0.000 0.281 263 D C 1.791 177.824 176.300 -0.444 0.000 1.328 263 D CA -0.169 53.725 54.000 -0.176 0.000 1.102 263 D CB -0.232 40.638 40.800 0.116 0.000 1.267 263 D HN -0.083 nan 8.370 nan 0.000 0.405 264 L N 2.127 122.835 121.223 -0.858 0.000 2.027 264 L HA 0.081 4.417 4.340 -0.007 0.000 0.206 264 L C 2.231 178.646 176.870 -0.759 0.000 1.074 264 L CA 2.209 56.482 54.840 -0.944 0.000 0.745 264 L CB -0.975 40.236 42.059 -1.412 0.000 0.898 264 L HN 0.109 nan 8.230 nan 0.000 0.433 265 G N -0.380 107.881 108.800 -0.899 0.000 2.480 265 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.216 265 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.216 265 G C -0.639 173.510 174.900 -1.252 0.000 1.200 265 G CA 0.940 45.202 45.100 -1.396 0.000 0.782 265 G HN 0.368 nan 8.290 nan 0.000 0.554 266 P HA -0.034 nan 4.420 nan 0.000 0.216 266 P C 2.029 179.181 177.300 -0.247 0.000 1.150 266 P CA 1.730 64.589 63.100 -0.402 0.000 0.837 266 P CB -0.207 31.356 31.700 -0.228 0.000 0.786 267 T N -0.333 114.058 114.554 -0.272 0.000 2.737 267 T HA -0.084 4.262 4.350 -0.007 0.000 0.265 267 T C 1.773 176.396 174.700 -0.130 0.000 1.038 267 T CA 1.058 63.062 62.100 -0.161 0.000 1.144 267 T CB -0.939 67.844 68.868 -0.142 0.000 0.866 267 T HN 0.045 nan 8.240 nan 0.000 0.434 268 L N 0.724 121.829 121.223 -0.197 0.000 2.046 268 L HA -0.092 4.244 4.340 -0.007 0.000 0.208 268 L C 3.015 179.878 176.870 -0.012 0.000 1.077 268 L CA 1.239 56.017 54.840 -0.102 0.000 0.747 268 L CB -0.618 41.342 42.059 -0.165 0.000 0.896 268 L HN 0.251 nan 8.230 nan 0.000 0.432 269 A N -0.191 122.606 122.820 -0.038 0.000 1.972 269 A HA -0.231 4.085 4.320 -0.007 0.000 0.219 269 A C 1.940 179.546 177.584 0.037 0.000 1.169 269 A CA 1.993 54.065 52.037 0.059 0.000 0.635 269 A CB -0.578 18.497 19.000 0.124 0.000 0.810 269 A HN 0.457 nan 8.150 nan 0.000 0.446 270 N N -0.259 118.441 118.700 -0.000 0.000 2.398 270 N HA 0.009 4.745 4.740 -0.007 0.000 0.188 270 N C 0.491 176.008 175.510 0.011 0.000 1.122 270 N CA 0.722 53.768 53.050 -0.007 0.000 0.866 270 N CB -0.103 38.373 38.487 -0.017 0.000 0.970 270 N HN 0.508 nan 8.380 nan 0.000 0.462 271 S N -2.154 113.572 115.700 0.043 0.000 2.745 271 S HA 0.201 4.667 4.470 -0.007 0.000 0.292 271 S C 1.421 176.048 174.600 0.045 0.000 1.133 271 S CA -0.103 58.121 58.200 0.040 0.000 0.998 271 S CB 0.789 64.039 63.200 0.083 0.000 1.087 271 S HN 0.244 nan 8.310 nan 0.000 0.551 272 T N -1.870 112.617 114.554 -0.112 0.000 3.025 272 T HA -0.073 4.273 4.350 -0.007 0.000 0.270 272 T C 0.682 175.167 174.700 -0.359 0.000 1.126 272 T CA 0.912 62.886 62.100 -0.209 0.000 1.105 272 T CB -0.759 67.897 68.868 -0.353 0.000 0.884 272 T HN 0.763 nan 8.240 nan 0.000 0.522 273 H N 0.887 119.949 119.070 -0.013 0.000 2.524 273 H HA 0.187 4.739 4.556 -0.007 0.000 0.299 273 H C 1.457 176.709 175.328 -0.126 0.000 1.074 273 H CA 0.382 56.379 56.048 -0.085 0.000 1.115 273 H CB -0.389 29.354 29.762 -0.031 0.000 1.522 273 H HN 0.840 nan 8.280 nan 0.000 0.543 274 H N -0.854 118.236 119.070 0.034 0.000 2.518 274 H HA -0.028 4.524 4.556 -0.007 0.000 0.289 274 H C 1.209 176.542 175.328 0.008 0.000 1.051 274 H CA 0.883 56.939 56.048 0.013 0.000 1.280 274 H CB 0.079 29.839 29.762 -0.002 0.000 1.380 274 H HN 0.043 nan 8.280 nan 0.000 0.566 275 N N 0.834 119.302 118.700 -0.385 0.000 2.463 275 N HA -0.000 4.736 4.740 -0.007 0.000 0.181 275 N C -0.138 175.308 175.510 -0.106 0.000 1.078 275 N CA 0.308 53.247 53.050 -0.184 0.000 0.902 275 N CB 0.242 38.600 38.487 -0.216 0.000 0.970 275 N HN 0.186 nan 8.380 nan 0.000 0.451 276 V N 3.237 123.104 119.914 -0.079 0.000 2.617 276 V HA -0.044 4.072 4.120 -0.007 0.000 0.304 276 V C 0.839 176.824 176.094 -0.182 0.000 1.040 276 V CA -0.042 62.202 62.300 -0.094 0.000 1.149 276 V CB 0.290 32.094 31.823 -0.031 0.000 0.914 276 V HN 0.111 nan 8.190 nan 0.000 0.487 277 R N 3.616 123.911 120.500 -0.342 0.000 2.441 277 R HA 0.436 4.772 4.340 -0.007 0.000 0.284 277 R C -0.504 175.599 176.300 -0.328 0.000 1.070 277 R CA -0.762 55.090 56.100 -0.413 0.000 1.047 277 R CB 0.762 30.615 30.300 -0.745 0.000 1.016 277 R HN 0.540 nan 8.270 nan 0.000 0.477 278 L N 3.846 124.951 121.223 -0.198 0.000 2.296 278 L HA 0.423 4.759 4.340 -0.007 0.000 0.286 278 L C -1.008 175.773 176.870 -0.148 0.000 1.023 278 L CA -0.207 54.523 54.840 -0.185 0.000 0.812 278 L CB 0.985 42.938 42.059 -0.176 0.000 1.223 278 L HN 0.441 nan 8.230 nan 0.000 0.421 279 L N 5.933 127.049 121.223 -0.178 0.000 2.317 279 L HA 0.595 4.931 4.340 -0.007 0.000 0.281 279 L C 0.214 177.009 176.870 -0.125 0.000 1.024 279 L CA -0.723 54.034 54.840 -0.139 0.000 0.810 279 L CB 1.688 43.657 42.059 -0.150 0.000 1.240 279 L HN 0.751 nan 8.230 nan 0.000 0.427 280 M N 1.694 121.231 119.600 -0.104 0.000 2.649 280 M HA 0.557 5.033 4.480 -0.007 0.000 0.294 280 M C 0.607 176.836 176.300 -0.118 0.000 1.206 280 M CA -0.417 54.826 55.300 -0.096 0.000 0.928 280 M CB 1.609 34.172 32.600 -0.062 0.000 1.571 280 M HN 0.507 nan 8.290 nan 0.000 0.501 281 L N 0.306 121.447 121.223 -0.137 0.000 3.604 281 L HA -0.363 3.973 4.340 -0.007 0.000 0.053 281 L C 0.361 176.966 176.870 -0.442 0.000 4.343 281 L CA 2.977 57.609 54.840 -0.347 0.000 0.628 281 L CB -1.806 40.073 42.059 -0.299 0.000 3.503 281 L HN 1.175 nan 8.230 nan 0.000 0.843 282 D N 0.494 120.680 120.400 -0.356 0.000 2.697 282 D HA -0.103 4.533 4.640 -0.007 0.000 0.235 282 D C -0.413 175.306 176.300 -0.968 0.000 1.167 282 D CA 1.462 55.183 54.000 -0.465 0.000 0.656 282 D CB -0.764 39.837 40.800 -0.333 0.000 1.025 282 D HN 0.717 nan 8.370 nan 0.000 0.419 283 D N -0.889 119.019 120.400 -0.819 0.000 2.677 283 D HA 0.202 4.838 4.640 -0.007 0.000 0.298 283 D C -0.543 175.540 176.300 -0.361 0.000 1.250 283 D CA -0.431 53.129 54.000 -0.733 0.000 0.888 283 D CB 0.737 41.112 40.800 -0.709 0.000 1.397 283 D HN 0.251 nan 8.370 nan 0.000 0.461 284 Q N 0.190 119.894 119.800 -0.160 0.000 2.386 284 Q HA 0.095 4.431 4.340 -0.007 0.000 0.282 284 Q C 1.074 177.081 176.000 0.013 0.000 1.050 284 Q CA 0.003 55.881 55.803 0.124 0.000 0.918 284 Q CB 1.043 29.906 28.738 0.209 0.000 1.266 284 Q HN 0.480 nan 8.270 nan 0.000 0.423 285 R N 2.497 123.024 120.500 0.044 0.000 2.152 285 R HA -0.113 4.223 4.340 -0.007 0.000 0.232 285 R C 1.336 177.538 176.300 -0.164 0.000 1.117 285 R CA 1.422 57.434 56.100 -0.147 0.000 0.981 285 R CB -0.411 29.712 30.300 -0.295 0.000 0.870 285 R HN 0.760 nan 8.270 nan 0.000 0.451 286 L N 1.010 122.151 121.223 -0.137 0.000 2.549 286 L HA -0.011 4.325 4.340 -0.007 0.000 0.229 286 L C 1.826 178.691 176.870 -0.008 0.000 1.158 286 L CA 0.494 55.287 54.840 -0.078 0.000 0.842 286 L CB -0.139 41.911 42.059 -0.015 0.000 0.952 286 L HN 0.270 nan 8.230 nan 0.000 0.452 287 L N -0.543 120.661 121.223 -0.033 0.000 2.552 287 L HA 0.005 4.341 4.340 -0.007 0.000 0.227 287 L C 0.630 177.577 176.870 0.128 0.000 1.146 287 L CA 0.277 55.129 54.840 0.020 0.000 0.858 287 L CB -0.011 41.879 42.059 -0.282 0.000 0.969 287 L HN 0.200 nan 8.230 nan 0.000 0.451 288 L N 0.177 121.432 121.223 0.053 0.000 2.344 288 L HA 0.285 4.621 4.340 -0.007 0.000 0.272 288 L C -1.376 175.550 176.870 0.093 0.000 1.035 288 L CA -1.591 53.304 54.840 0.091 0.000 0.807 288 L CB 1.300 43.380 42.059 0.034 0.000 1.237 288 L HN -0.224 nan 8.230 nan 0.000 0.442 289 P HA -0.068 nan 4.420 nan 0.000 0.245 289 P C 1.003 178.439 177.300 0.228 0.000 1.206 289 P CA 0.665 63.870 63.100 0.176 0.000 0.781 289 P CB 0.104 31.907 31.700 0.171 0.000 0.994 290 H N -0.445 118.713 119.070 0.148 0.000 2.319 290 H HA -0.175 4.376 4.556 -0.007 0.000 0.297 290 H C 1.475 176.893 175.328 0.151 0.000 1.097 290 H CA 2.086 58.217 56.048 0.138 0.000 1.285 290 H CB -0.913 28.921 29.762 0.121 0.000 1.368 290 H HN 0.027 nan 8.280 nan 0.000 0.495 291 W N 0.545 121.756 121.300 -0.148 0.000 2.363 291 W HA -0.084 4.573 4.660 -0.006 0.000 0.296 291 W C 2.924 179.311 176.519 -0.221 0.000 1.212 291 W CA 2.107 59.317 57.345 -0.225 0.000 1.260 291 W CB -0.863 28.519 29.460 -0.130 0.000 1.131 291 W HN 0.379 nan 8.180 nan 0.000 0.530 292 A N 0.131 122.987 122.820 0.061 0.000 1.902 292 A HA -0.232 4.084 4.320 -0.007 0.000 0.217 292 A C 1.953 179.353 177.584 -0.308 0.000 1.181 292 A CA 2.006 53.943 52.037 -0.167 0.000 0.623 292 A CB -0.686 18.266 19.000 -0.080 0.000 0.818 292 A HN 0.297 nan 8.150 nan 0.000 0.443 293 K N -0.496 119.914 120.400 0.017 0.000 2.009 293 K HA -0.109 4.207 4.320 -0.007 0.000 0.210 293 K C 1.929 178.498 176.600 -0.052 0.000 1.049 293 K CA 1.609 57.985 56.287 0.150 0.000 0.929 293 K CB -0.491 32.121 32.500 0.187 0.000 0.714 293 K HN 0.297 nan 8.250 nan 0.000 0.440 294 V N 0.992 120.777 119.914 -0.214 0.000 2.255 294 V HA -0.245 3.871 4.120 -0.007 0.000 0.247 294 V C 2.293 178.267 176.094 -0.200 0.000 1.051 294 V CA 1.705 63.852 62.300 -0.255 0.000 1.018 294 V CB -0.397 31.146 31.823 -0.467 0.000 0.641 294 V HN 0.109 nan 8.190 nan 0.000 0.445 295 V N -0.475 119.306 119.914 -0.221 0.000 2.323 295 V HA -0.157 3.959 4.120 -0.007 0.000 0.244 295 V C 2.140 178.121 176.094 -0.188 0.000 1.041 295 V CA 1.780 63.973 62.300 -0.178 0.000 1.025 295 V CB -0.454 31.285 31.823 -0.140 0.000 0.656 295 V HN 0.428 nan 8.190 nan 0.000 0.451 296 L N 0.589 121.625 121.223 -0.311 0.000 2.418 296 L HA -0.026 4.310 4.340 -0.007 0.000 0.218 296 L C 2.466 179.255 176.870 -0.135 0.000 1.125 296 L CA 1.340 55.958 54.840 -0.370 0.000 0.835 296 L CB -0.731 40.775 42.059 -0.922 0.000 0.953 296 L HN 0.545 nan 8.230 nan 0.000 0.454 297 T N -4.399 110.136 114.554 -0.031 0.000 3.160 297 T HA -0.081 4.265 4.350 -0.007 0.000 0.257 297 T C 0.605 175.312 174.700 0.013 0.000 1.147 297 T CA -0.004 62.143 62.100 0.078 0.000 1.064 297 T CB -0.295 68.644 68.868 0.118 0.000 0.949 297 T HN 0.052 nan 8.240 nan 0.000 0.526 298 D N 2.000 122.382 120.400 -0.029 0.000 2.443 298 D HA 0.329 4.965 4.640 -0.007 0.000 0.221 298 D C -1.816 174.461 176.300 -0.037 0.000 1.097 298 D CA -2.845 51.136 54.000 -0.031 0.000 0.865 298 D CB 1.719 42.495 40.800 -0.039 0.000 1.034 298 D HN -0.047 nan 8.370 nan 0.000 0.511 299 P HA -0.174 nan 4.420 nan 0.000 0.217 299 P C 1.135 178.390 177.300 -0.075 0.000 1.151 299 P CA 0.908 63.978 63.100 -0.051 0.000 0.849 299 P CB 0.377 32.052 31.700 -0.042 0.000 0.787 300 E N -1.114 119.058 120.200 -0.047 0.000 2.150 300 E HA -0.120 4.226 4.350 -0.007 0.000 0.193 300 E C 1.874 178.487 176.600 0.022 0.000 0.985 300 E CA 1.298 57.682 56.400 -0.026 0.000 0.814 300 E CB -0.252 29.454 29.700 0.011 0.000 0.752 300 E HN 0.172 nan 8.360 nan 0.000 0.466 301 A N 0.830 123.654 122.820 0.007 0.000 1.887 301 A HA 0.170 4.486 4.320 -0.007 0.000 0.212 301 A C 2.353 179.929 177.584 -0.012 0.000 1.198 301 A CA 1.104 53.161 52.037 0.033 0.000 0.628 301 A CB -0.366 18.622 19.000 -0.020 0.000 0.847 301 A HN 0.235 nan 8.150 nan 0.000 0.449 302 A N 1.365 124.141 122.820 -0.074 0.000 1.978 302 A HA -0.211 4.105 4.320 -0.007 0.000 0.220 302 A C 2.055 179.567 177.584 -0.119 0.000 1.170 302 A CA 2.008 53.985 52.037 -0.100 0.000 0.636 302 A CB -0.612 18.333 19.000 -0.092 0.000 0.810 302 A HN 0.695 nan 8.150 nan 0.000 0.448 303 K N -1.844 118.435 120.400 -0.202 0.000 2.442 303 K HA -0.103 4.213 4.320 -0.007 0.000 0.198 303 K C 0.963 177.322 176.600 -0.401 0.000 1.042 303 K CA 1.501 57.593 56.287 -0.325 0.000 0.958 303 K CB -0.363 31.861 32.500 -0.459 0.000 0.766 303 K HN 0.599 nan 8.250 nan 0.000 0.474 304 Y N 0.745 120.997 120.300 -0.081 0.000 2.467 304 Y HA 0.207 4.753 4.550 -0.007 0.000 0.250 304 Y C 0.198 176.039 175.900 -0.100 0.000 1.155 304 Y CA -0.849 57.193 58.100 -0.098 0.000 1.249 304 Y CB 1.307 39.683 38.460 -0.140 0.000 1.146 304 Y HN -0.208 nan 8.280 nan 0.000 0.524 305 V N 0.752 120.682 119.914 0.027 0.000 2.350 305 V HA 0.038 4.154 4.120 -0.007 0.000 0.276 305 V C 0.575 176.669 176.094 0.000 0.000 1.028 305 V CA -0.321 61.969 62.300 -0.017 0.000 0.860 305 V CB 0.992 32.773 31.823 -0.070 0.000 0.990 305 V HN 0.315 nan 8.190 nan 0.000 0.453 306 H N 3.861 122.879 119.070 -0.086 0.000 2.497 306 H HA 0.421 4.972 4.556 -0.007 0.000 0.282 306 H C 0.726 176.025 175.328 -0.048 0.000 1.003 306 H CA 0.946 56.952 56.048 -0.070 0.000 1.307 306 H CB 0.602 30.300 29.762 -0.105 0.000 1.437 306 H HN 0.762 nan 8.280 nan 0.000 0.544 307 G N -0.761 107.955 108.800 -0.139 0.000 2.506 307 G HA2 0.403 4.359 3.960 -0.007 0.000 0.292 307 G HA3 0.403 4.359 3.960 -0.007 0.000 0.292 307 G C -1.697 173.161 174.900 -0.069 0.000 1.425 307 G CA -0.708 44.308 45.100 -0.141 0.000 0.788 307 G HN 0.123 nan 8.290 nan 0.000 0.490 308 I N 1.163 121.720 120.570 -0.021 0.000 2.362 308 I HA 0.585 4.751 4.170 -0.007 0.000 0.289 308 I C 0.556 176.699 176.117 0.043 0.000 0.994 308 I CA -0.696 60.594 61.300 -0.016 0.000 1.158 308 I CB 1.962 39.952 38.000 -0.017 0.000 1.315 308 I HN 0.655 nan 8.210 nan 0.000 0.451 309 A N 6.751 129.580 122.820 0.015 0.000 2.290 309 A HA 0.772 5.088 4.320 -0.007 0.000 0.310 309 A C -0.327 177.253 177.584 -0.007 0.000 1.202 309 A CA -0.488 51.601 52.037 0.088 0.000 0.837 309 A CB 0.892 19.944 19.000 0.087 0.000 1.139 309 A HN 0.625 nan 8.150 nan 0.000 0.509 310 V N 0.926 120.858 119.914 0.029 0.000 2.680 310 V HA 0.642 4.758 4.120 -0.007 0.000 0.309 310 V C -0.490 175.665 176.094 0.102 0.000 1.052 310 V CA -0.706 61.588 62.300 -0.010 0.000 0.908 310 V CB 1.228 33.032 31.823 -0.032 0.000 1.001 310 V HN 0.928 nan 8.190 nan 0.000 0.431 311 H N 3.139 122.150 119.070 -0.098 0.000 2.533 311 H HA 0.520 5.073 4.556 -0.006 0.000 0.343 311 H C -1.473 173.953 175.328 0.164 0.000 1.160 311 H CA -0.603 55.388 56.048 -0.094 0.000 1.218 311 H CB 2.337 32.054 29.762 -0.074 0.000 1.566 311 H HN 0.828 nan 8.280 nan 0.000 0.522 312 W N 2.747 123.968 121.300 -0.133 0.000 3.256 312 W HA 0.231 4.886 4.660 -0.007 0.000 0.324 312 W C -1.931 174.556 176.519 -0.055 0.000 1.196 312 W CA -0.761 56.593 57.345 0.015 0.000 1.206 312 W CB 1.827 31.294 29.460 0.011 0.000 1.385 312 W HN 0.621 nan 8.180 nan 0.000 0.522 313 Y N 5.460 125.137 120.300 -1.039 0.000 2.504 313 Y HA 0.161 4.707 4.550 -0.006 0.000 0.339 313 Y C 1.330 176.821 175.900 -0.682 0.000 0.974 313 Y CA -0.435 57.261 58.100 -0.672 0.000 1.232 313 Y CB 0.942 39.058 38.460 -0.573 0.000 1.108 313 Y HN 0.243 nan 8.280 nan 0.000 0.509 314 L N 1.764 122.895 121.223 -0.152 0.000 2.456 314 L HA -0.151 4.185 4.340 -0.007 0.000 0.224 314 L C 0.996 177.926 176.870 0.101 0.000 1.148 314 L CA 0.866 55.751 54.840 0.075 0.000 0.825 314 L CB -0.069 42.078 42.059 0.147 0.000 0.937 314 L HN 0.680 nan 8.230 nan 0.000 0.450 315 D N -0.294 120.105 120.400 -0.001 0.000 2.363 315 D HA 0.051 4.687 4.640 -0.007 0.000 0.226 315 D C 0.243 176.299 176.300 -0.407 0.000 1.020 315 D CA 0.648 54.519 54.000 -0.215 0.000 0.892 315 D CB 0.214 40.778 40.800 -0.394 0.000 0.900 315 D HN 0.142 nan 8.370 nan 0.000 0.531 316 F N 0.035 120.019 119.950 0.057 0.000 2.523 316 F HA 0.337 4.860 4.527 -0.006 0.000 0.329 316 F C 0.269 176.419 175.800 0.583 0.000 1.061 316 F CA -1.188 56.938 58.000 0.210 0.000 0.967 316 F CB 1.033 40.017 39.000 -0.027 0.000 1.218 316 F HN -0.353 nan 8.300 nan 0.000 0.480 317 L N 2.179 123.804 121.223 0.670 0.000 2.326 317 L HA 0.636 4.972 4.340 -0.007 0.000 0.278 317 L C -0.145 176.967 176.870 0.404 0.000 1.092 317 L CA -0.296 54.829 54.840 0.476 0.000 0.810 317 L CB 0.938 43.162 42.059 0.275 0.000 1.153 317 L HN 0.719 nan 8.230 nan 0.000 0.439 318 A N 4.505 127.314 122.820 -0.019 0.000 2.741 318 A HA 0.604 4.920 4.320 -0.007 0.000 0.298 318 A C -2.568 174.807 177.584 -0.349 0.000 1.153 318 A CA -1.048 50.745 52.037 -0.407 0.000 0.816 318 A CB 0.079 18.284 19.000 -1.324 0.000 1.396 318 A HN 0.500 nan 8.150 nan 0.000 0.407 319 P HA 0.159 nan 4.420 nan 0.000 0.258 319 P C 1.151 178.275 177.300 -0.294 0.000 1.172 319 P CA 0.868 63.856 63.100 -0.186 0.000 0.762 319 P CB 1.066 32.704 31.700 -0.104 0.000 0.764 320 A N 4.809 127.379 122.820 -0.415 0.000 1.929 320 A HA -0.157 4.159 4.320 -0.007 0.000 0.216 320 A C 2.072 179.244 177.584 -0.685 0.000 1.176 320 A CA 1.311 52.969 52.037 -0.631 0.000 0.628 320 A CB -0.672 17.762 19.000 -0.944 0.000 0.816 320 A HN 0.512 nan 8.150 nan 0.000 0.444 321 K N -0.084 119.955 120.400 -0.602 0.000 2.002 321 K HA -0.105 4.211 4.320 -0.007 0.000 0.209 321 K C 2.015 178.564 176.600 -0.085 0.000 1.048 321 K CA 1.334 57.476 56.287 -0.241 0.000 0.930 321 K CB -0.321 32.168 32.500 -0.018 0.000 0.714 321 K HN 0.348 nan 8.250 nan 0.000 0.438 322 A N 0.251 123.016 122.820 -0.093 0.000 2.172 322 A HA -0.090 4.226 4.320 -0.007 0.000 0.216 322 A C 1.851 179.412 177.584 -0.039 0.000 1.154 322 A CA 1.872 53.885 52.037 -0.041 0.000 0.701 322 A CB -0.513 18.465 19.000 -0.036 0.000 0.789 322 A HN 0.678 nan 8.150 nan 0.000 0.465 323 T N -2.905 111.595 114.554 -0.090 0.000 3.480 323 T HA 0.192 4.538 4.350 -0.007 0.000 0.229 323 T C 1.796 176.483 174.700 -0.022 0.000 0.944 323 T CA 0.565 62.621 62.100 -0.073 0.000 1.388 323 T CB -0.714 68.060 68.868 -0.157 0.000 1.180 323 T HN 0.113 nan 8.240 nan 0.000 0.414 324 L N 1.518 122.708 121.223 -0.055 0.000 2.017 324 L HA 0.100 4.436 4.340 -0.007 0.000 0.208 324 L C 3.159 180.153 176.870 0.207 0.000 1.073 324 L CA 1.718 56.597 54.840 0.065 0.000 0.745 324 L CB -1.257 40.831 42.059 0.048 0.000 0.894 324 L HN 0.596 nan 8.230 nan 0.000 0.432 325 G N -0.193 108.728 108.800 0.203 0.000 2.459 325 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.217 325 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.217 325 G C 1.472 176.507 174.900 0.225 0.000 1.183 325 G CA 1.022 46.342 45.100 0.367 0.000 0.776 325 G HN 0.341 nan 8.290 nan 0.000 0.552 326 E N 0.274 120.551 120.200 0.129 0.000 2.077 326 E HA -0.071 4.275 4.350 -0.007 0.000 0.193 326 E C 2.640 179.291 176.600 0.086 0.000 0.989 326 E CA 1.686 58.137 56.400 0.086 0.000 0.800 326 E CB -0.607 29.129 29.700 0.059 0.000 0.746 326 E HN 0.322 nan 8.360 nan 0.000 0.452 327 T N 0.186 114.816 114.554 0.127 0.000 2.720 327 T HA -0.204 4.142 4.350 -0.007 0.000 0.268 327 T C 1.638 176.432 174.700 0.156 0.000 1.037 327 T CA 1.481 63.692 62.100 0.185 0.000 1.144 327 T CB -0.526 68.447 68.868 0.175 0.000 0.864 327 T HN 0.381 nan 8.240 nan 0.000 0.444 328 H N 1.285 120.365 119.070 0.018 0.000 2.357 328 H HA 0.035 4.587 4.556 -0.007 0.000 0.301 328 H C 2.605 177.856 175.328 -0.128 0.000 1.082 328 H CA 1.456 57.428 56.048 -0.128 0.000 1.342 328 H CB -0.094 29.352 29.762 -0.527 0.000 1.389 328 H HN 0.233 nan 8.280 nan 0.000 0.511 329 R N 0.303 120.748 120.500 -0.091 0.000 2.081 329 R HA -0.094 4.242 4.340 -0.007 0.000 0.235 329 R C 2.597 178.755 176.300 -0.238 0.000 1.131 329 R CA 1.339 57.364 56.100 -0.126 0.000 0.960 329 R CB -0.038 30.254 30.300 -0.013 0.000 0.856 329 R HN 0.328 nan 8.270 nan 0.000 0.436 330 L N -0.945 120.108 121.223 -0.283 0.000 2.131 330 L HA 0.020 4.356 4.340 -0.007 0.000 0.206 330 L C 0.348 176.627 176.870 -0.986 0.000 1.087 330 L CA 0.733 55.203 54.840 -0.618 0.000 0.767 330 L CB 0.162 41.824 42.059 -0.663 0.000 0.917 330 L HN 0.065 nan 8.230 nan 0.000 0.441 331 F N -0.300 119.568 119.950 -0.136 0.000 2.584 331 F HA 0.298 4.821 4.527 -0.007 0.000 0.328 331 F C -1.690 173.970 175.800 -0.234 0.000 1.407 331 F CA -1.495 56.421 58.000 -0.140 0.000 1.145 331 F CB 0.517 39.468 39.000 -0.082 0.000 1.440 331 F HN -0.168 nan 8.300 nan 0.000 0.580 332 P HA -0.079 nan 4.420 nan 0.000 0.226 332 P C 0.345 177.537 177.300 -0.179 0.000 1.153 332 P CA 1.145 63.927 63.100 -0.529 0.000 0.777 332 P CB 0.386 31.806 31.700 -0.466 0.000 0.794 333 N N -0.585 118.084 118.700 -0.053 0.000 2.235 333 N HA 0.059 4.795 4.740 -0.007 0.000 0.209 333 N C -0.132 175.382 175.510 0.006 0.000 1.122 333 N CA 0.402 53.453 53.050 0.002 0.000 0.845 333 N CB 0.390 38.880 38.487 0.006 0.000 1.004 333 N HN 0.059 nan 8.380 nan 0.000 0.499 334 T N 2.251 116.817 114.554 0.020 0.000 2.791 334 T HA 0.331 4.677 4.350 -0.007 0.000 0.288 334 T C 0.416 175.117 174.700 0.003 0.000 0.999 334 T CA -0.736 61.350 62.100 -0.023 0.000 0.952 334 T CB 1.141 69.990 68.868 -0.031 0.000 0.938 334 T HN 0.087 nan 8.240 nan 0.000 0.444 335 M N 3.594 123.156 119.600 -0.062 0.000 2.245 335 M HA 0.464 4.940 4.480 -0.007 0.000 0.344 335 M C -0.957 175.392 176.300 0.081 0.000 1.170 335 M CA 0.166 55.483 55.300 0.029 0.000 1.135 335 M CB -0.287 32.318 32.600 0.009 0.000 1.574 335 M HN 0.344 nan 8.290 nan 0.000 0.452 336 L N 3.643 124.958 121.223 0.152 0.000 2.309 336 L HA 0.700 5.036 4.340 -0.007 0.000 0.282 336 L C -1.028 175.985 176.870 0.238 0.000 1.036 336 L CA -0.269 54.670 54.840 0.164 0.000 0.806 336 L CB 1.177 43.328 42.059 0.154 0.000 1.220 336 L HN 0.824 nan 8.230 nan 0.000 0.429 337 F N 2.344 122.321 119.950 0.045 0.000 2.574 337 F HA 0.668 5.191 4.527 -0.007 0.000 0.313 337 F C -0.497 175.303 175.800 0.001 0.000 1.130 337 F CA -0.742 57.289 58.000 0.051 0.000 0.936 337 F CB 1.442 40.517 39.000 0.127 0.000 1.219 337 F HN 0.420 nan 8.300 nan 0.000 0.445 338 A N 3.501 125.918 122.820 -0.671 0.000 2.279 338 A HA 0.470 4.786 4.320 -0.007 0.000 0.306 338 A C 0.454 177.565 177.584 -0.788 0.000 1.300 338 A CA 0.254 51.934 52.037 -0.596 0.000 0.925 338 A CB -0.028 18.619 19.000 -0.589 0.000 1.152 338 A HN 0.998 nan 8.150 nan 0.000 0.544 339 S N 1.182 116.693 115.700 -0.316 0.000 2.524 339 S HA 0.263 4.729 4.470 -0.007 0.000 0.215 339 S C 0.251 174.666 174.600 -0.308 0.000 0.986 339 S CA 0.236 58.399 58.200 -0.061 0.000 0.911 339 S CB 0.094 63.453 63.200 0.265 0.000 0.805 339 S HN 0.798 nan 8.310 nan 0.000 0.501 340 E N -0.248 119.583 120.200 -0.615 0.000 2.481 340 E HA 0.578 4.924 4.350 -0.007 0.000 0.301 340 E C -1.915 174.160 176.600 -0.875 0.000 0.948 340 E CA -0.447 55.451 56.400 -0.836 0.000 0.804 340 E CB 1.690 30.553 29.700 -1.394 0.000 1.265 340 E HN 0.328 nan 8.360 nan 0.000 0.406 341 A N 2.301 124.615 122.820 -0.843 0.000 2.435 341 A HA 0.914 5.230 4.320 -0.007 0.000 0.304 341 A C -0.756 176.534 177.584 -0.490 0.000 1.064 341 A CA -0.387 51.183 52.037 -0.779 0.000 0.727 341 A CB 0.988 19.290 19.000 -1.164 0.000 1.284 341 A HN 0.896 nan 8.150 nan 0.000 0.415 342 C N -0.664 118.391 119.300 -0.408 0.000 3.320 342 C HA 0.910 5.366 4.460 -0.007 0.000 0.335 342 C C -1.009 173.953 174.990 -0.047 0.000 1.430 342 C CA -0.697 58.239 59.018 -0.137 0.000 1.271 342 C CB 0.871 28.532 27.740 -0.133 0.000 1.609 342 C HN 1.515 nan 8.230 nan 0.000 0.457 343 V N 0.241 120.197 119.914 0.069 0.000 3.049 343 V HA 0.857 4.973 4.120 -0.007 0.000 0.309 343 V C 0.663 176.758 176.094 0.002 0.000 1.148 343 V CA 1.160 63.502 62.300 0.069 0.000 0.990 343 V CB 1.852 33.774 31.823 0.165 0.000 1.039 343 V HN 2.679 nan 8.190 nan 0.000 0.430 344 G N 3.111 111.887 108.800 -0.039 0.000 2.184 344 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.206 344 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.206 344 G C 0.896 175.776 174.900 -0.033 0.000 0.995 344 G CA 0.999 46.044 45.100 -0.093 0.000 0.651 344 G HN 1.799 nan 8.290 nan 0.000 0.511 345 S N -0.387 115.378 115.700 0.108 0.000 2.522 345 S HA 0.248 4.714 4.470 -0.007 0.000 0.227 345 S C 1.034 175.768 174.600 0.222 0.000 0.986 345 S CA 0.898 59.310 58.200 0.353 0.000 0.929 345 S CB 0.187 63.761 63.200 0.623 0.000 0.769 345 S HN 0.570 nan 8.310 nan 0.000 0.529 346 K N 1.184 121.550 120.400 -0.057 0.000 2.295 346 K HA 0.208 4.524 4.320 -0.007 0.000 0.270 346 K C 1.012 177.481 176.600 -0.218 0.000 1.011 346 K CA 0.028 56.207 56.287 -0.181 0.000 0.953 346 K CB 0.282 32.373 32.500 -0.682 0.000 0.956 346 K HN 0.356 nan 8.250 nan 0.000 0.477 347 F N 2.381 122.313 119.950 -0.030 0.000 2.115 347 F HA -0.246 4.277 4.527 -0.006 0.000 0.300 347 F C 1.481 177.342 175.800 0.101 0.000 1.092 347 F CA 0.974 59.021 58.000 0.078 0.000 1.245 347 F CB -0.426 38.670 39.000 0.160 0.000 0.995 347 F HN 0.670 nan 8.300 nan 0.000 0.481 348 W N 1.316 121.954 121.300 -1.102 0.000 3.003 348 W HA 0.323 4.978 4.660 -0.007 0.000 0.257 348 W C -0.268 176.040 176.519 -0.352 0.000 1.308 348 W CA -0.286 56.522 57.345 -0.894 0.000 1.529 348 W CB -1.257 27.464 29.460 -1.232 0.000 1.115 348 W HN 0.130 nan 8.180 nan 0.000 0.659 349 E N 2.507 122.344 120.200 -0.605 0.000 2.289 349 E HA 0.098 4.444 4.350 -0.007 0.000 0.278 349 E C -0.392 176.101 176.600 -0.178 0.000 1.032 349 E CA -0.225 55.914 56.400 -0.435 0.000 0.854 349 E CB 0.833 30.150 29.700 -0.638 0.000 1.046 349 E HN 0.017 nan 8.360 nan 0.000 0.409 350 Q N 1.309 121.049 119.800 -0.101 0.000 2.330 350 Q HA -0.007 4.329 4.340 -0.007 0.000 0.279 350 Q C 0.810 176.759 176.000 -0.084 0.000 1.024 350 Q CA 0.103 55.872 55.803 -0.056 0.000 0.900 350 Q CB 0.765 29.476 28.738 -0.045 0.000 1.221 350 Q HN 0.486 nan 8.270 nan 0.000 0.396 351 S N 0.818 116.496 115.700 -0.037 0.000 2.348 351 S HA -0.066 4.400 4.470 -0.007 0.000 0.221 351 S C 0.590 175.143 174.600 -0.079 0.000 1.033 351 S CA 0.688 58.865 58.200 -0.038 0.000 1.010 351 S CB 0.349 63.555 63.200 0.010 0.000 0.891 351 S HN 0.434 nan 8.310 nan 0.000 0.442 352 V N 2.055 121.922 119.914 -0.079 0.000 2.417 352 V HA 0.423 4.539 4.120 -0.007 0.000 0.291 352 V C -0.077 175.909 176.094 -0.180 0.000 1.024 352 V CA -0.517 61.715 62.300 -0.115 0.000 0.861 352 V CB 1.467 33.242 31.823 -0.081 0.000 0.985 352 V HN 0.182 nan 8.190 nan 0.000 0.436 353 R N 4.678 125.006 120.500 -0.286 0.000 2.402 353 R HA 0.443 4.779 4.340 -0.007 0.000 0.290 353 R C -0.894 175.167 176.300 -0.398 0.000 1.321 353 R CA -0.594 55.153 56.100 -0.588 0.000 1.283 353 R CB 1.025 30.867 30.300 -0.762 0.000 1.111 353 R HN 0.634 nan 8.270 nan 0.000 0.578 354 L N 2.157 123.277 121.223 -0.171 0.000 2.654 354 L HA 0.005 4.341 4.340 -0.007 0.000 0.271 354 L C 1.283 178.242 176.870 0.148 0.000 1.169 354 L CA 0.904 55.673 54.840 -0.118 0.000 0.947 354 L CB 0.388 42.105 42.059 -0.570 0.000 1.232 354 L HN 0.959 nan 8.230 nan 0.000 0.486 355 G N 1.999 110.865 108.800 0.109 0.000 2.131 355 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.223 355 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.223 355 G C 0.362 175.383 174.900 0.203 0.000 0.990 355 G CA 0.121 45.346 45.100 0.208 0.000 0.671 355 G HN 0.645 nan 8.290 nan 0.000 0.521 356 S N 0.190 115.927 115.700 0.061 0.000 2.457 356 S HA 0.182 4.648 4.470 -0.007 0.000 0.294 356 S C 1.343 175.993 174.600 0.084 0.000 1.201 356 S CA 0.499 58.715 58.200 0.026 0.000 1.112 356 S CB -0.287 62.830 63.200 -0.138 0.000 1.018 356 S HN 0.454 nan 8.310 nan 0.000 0.511 357 W N 4.999 126.289 121.300 -0.016 0.000 2.363 357 W HA -0.155 4.501 4.660 -0.006 0.000 0.296 357 W C 1.432 177.904 176.519 -0.078 0.000 1.212 357 W CA 1.319 58.648 57.345 -0.026 0.000 1.260 357 W CB -0.191 29.256 29.460 -0.022 0.000 1.131 357 W HN 0.780 nan 8.180 nan 0.000 0.530 358 D N 0.025 120.433 120.400 0.014 0.000 2.123 358 D HA -0.194 4.442 4.640 -0.007 0.000 0.196 358 D C 2.154 178.367 176.300 -0.144 0.000 0.992 358 D CA 1.520 55.490 54.000 -0.050 0.000 0.833 358 D CB -0.023 40.783 40.800 0.009 0.000 0.954 358 D HN 0.259 nan 8.370 nan 0.000 0.455 359 R N -0.129 120.277 120.500 -0.157 0.000 2.092 359 R HA -0.035 4.301 4.340 -0.007 0.000 0.231 359 R C 2.466 178.608 176.300 -0.263 0.000 1.119 359 R CA 0.982 56.993 56.100 -0.149 0.000 0.970 359 R CB -0.419 29.789 30.300 -0.153 0.000 0.864 359 R HN 0.120 nan 8.270 nan 0.000 0.440 360 G N 1.194 109.691 108.800 -0.504 0.000 2.446 360 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.217 360 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.217 360 G C 1.454 175.702 174.900 -1.087 0.000 1.168 360 G CA 0.730 45.283 45.100 -0.911 0.000 0.771 360 G HN 0.152 nan 8.290 nan 0.000 0.551 361 M N 0.021 119.038 119.600 -0.972 0.000 2.202 361 M HA -0.116 4.360 4.480 -0.007 0.000 0.262 361 M C 2.753 179.029 176.300 -0.041 0.000 1.063 361 M CA 1.315 56.384 55.300 -0.385 0.000 1.097 361 M CB -0.372 32.114 32.600 -0.189 0.000 1.382 361 M HN 0.310 nan 8.290 nan 0.000 0.413 362 Q N -0.749 119.051 119.800 -0.000 0.000 2.119 362 Q HA -0.174 4.161 4.340 -0.007 0.000 0.201 362 Q C 1.880 178.015 176.000 0.225 0.000 0.972 362 Q CA 1.432 57.333 55.803 0.163 0.000 0.847 362 Q CB -0.159 28.681 28.738 0.169 0.000 0.903 362 Q HN 0.472 nan 8.270 nan 0.000 0.433 363 Y N 1.008 121.292 120.300 -0.026 0.000 2.089 363 Y HA -0.265 4.281 4.550 -0.007 0.000 0.282 363 Y C 2.934 178.686 175.900 -0.245 0.000 1.139 363 Y CA 1.606 59.665 58.100 -0.069 0.000 1.123 363 Y CB -0.732 37.698 38.460 -0.051 0.000 0.980 363 Y HN 0.175 nan 8.280 nan 0.000 0.493 364 S N -1.063 114.699 115.700 0.104 0.000 2.368 364 S HA -0.289 4.177 4.470 -0.007 0.000 0.225 364 S C 2.021 176.644 174.600 0.039 0.000 1.030 364 S CA 1.576 59.864 58.200 0.148 0.000 0.999 364 S CB -1.132 62.404 63.200 0.561 0.000 0.844 364 S HN 0.648 nan 8.310 nan 0.000 0.459 365 H N 1.129 120.219 119.070 0.033 0.000 2.319 365 H HA -0.106 4.446 4.556 -0.007 0.000 0.299 365 H C 2.473 177.787 175.328 -0.024 0.000 1.092 365 H CA 1.755 57.824 56.048 0.034 0.000 1.302 365 H CB -0.362 29.443 29.762 0.072 0.000 1.373 365 H HN 0.573 nan 8.280 nan 0.000 0.497 366 S N 0.011 115.633 115.700 -0.129 0.000 2.368 366 S HA -0.097 4.369 4.470 -0.007 0.000 0.225 366 S C 2.341 176.777 174.600 -0.272 0.000 1.030 366 S CA 1.174 59.308 58.200 -0.110 0.000 0.999 366 S CB -0.336 62.985 63.200 0.201 0.000 0.844 366 S HN 0.438 nan 8.310 nan 0.000 0.459 367 I N 1.092 121.214 120.570 -0.746 0.000 2.179 367 I HA -0.171 3.995 4.170 -0.007 0.000 0.242 367 I C 2.285 178.067 176.117 -0.559 0.000 1.088 367 I CA 1.356 62.035 61.300 -1.034 0.000 1.357 367 I CB -0.422 36.550 38.000 -1.713 0.000 1.051 367 I HN 0.327 nan 8.210 nan 0.000 0.409 368 I N 0.384 120.699 120.570 -0.425 0.000 2.127 368 I HA -0.322 3.844 4.170 -0.007 0.000 0.241 368 I C 2.597 178.652 176.117 -0.104 0.000 1.075 368 I CA 1.815 63.042 61.300 -0.121 0.000 1.334 368 I CB -0.623 37.412 38.000 0.059 0.000 1.040 368 I HN 0.252 nan 8.210 nan 0.000 0.405 369 T N 0.626 115.085 114.554 -0.159 0.000 2.684 369 T HA -0.191 4.155 4.350 -0.007 0.000 0.267 369 T C 1.731 176.455 174.700 0.040 0.000 1.036 369 T CA 1.585 63.643 62.100 -0.069 0.000 1.148 369 T CB -0.440 68.302 68.868 -0.210 0.000 0.863 369 T HN 0.356 nan 8.240 nan 0.000 0.436 370 N N 1.062 119.755 118.700 -0.010 0.000 2.069 370 N HA -0.035 4.701 4.740 -0.007 0.000 0.191 370 N C 1.941 177.458 175.510 0.011 0.000 1.031 370 N CA 1.121 54.198 53.050 0.045 0.000 0.852 370 N CB -0.347 38.220 38.487 0.133 0.000 1.018 370 N HN 0.346 nan 8.380 nan 0.000 0.423 371 L N 1.063 122.259 121.223 -0.044 0.000 2.141 371 L HA -0.079 4.257 4.340 -0.007 0.000 0.209 371 L C 2.167 178.936 176.870 -0.169 0.000 1.094 371 L CA 0.598 55.403 54.840 -0.058 0.000 0.763 371 L CB -0.280 41.774 42.059 -0.008 0.000 0.908 371 L HN 0.130 nan 8.230 nan 0.000 0.437 372 L N -1.676 119.432 121.223 -0.191 0.000 2.465 372 L HA -0.136 4.200 4.340 -0.007 0.000 0.224 372 L C 0.584 176.982 176.870 -0.787 0.000 1.145 372 L CA 0.688 55.271 54.840 -0.430 0.000 0.834 372 L CB -0.085 41.773 42.059 -0.334 0.000 0.944 372 L HN 0.241 nan 8.230 nan 0.000 0.451 373 Y N -0.953 119.144 120.300 -0.337 0.000 2.722 373 Y HA 0.243 4.789 4.550 -0.006 0.000 0.314 373 Y C 0.457 176.219 175.900 -0.231 0.000 1.008 373 Y CA -0.704 57.179 58.100 -0.361 0.000 1.294 373 Y CB -0.413 37.983 38.460 -0.106 0.000 1.231 373 Y HN 0.151 nan 8.280 nan 0.000 0.558 374 H N -3.162 115.847 119.070 -0.101 0.000 3.636 374 H HA -0.148 4.404 4.556 -0.007 0.000 0.179 374 H C 0.103 175.434 175.328 0.005 0.000 0.968 374 H CA 0.584 56.570 56.048 -0.103 0.000 1.220 374 H CB -1.523 28.100 29.762 -0.232 0.000 1.023 374 H HN 0.100 nan 8.280 nan 0.000 0.366 375 V N 3.010 122.983 119.914 0.099 0.000 2.637 375 V HA 0.059 4.175 4.120 -0.007 0.000 0.296 375 V C 1.998 178.127 176.094 0.058 0.000 1.046 375 V CA 0.709 63.062 62.300 0.087 0.000 1.066 375 V CB 1.572 33.424 31.823 0.048 0.000 0.968 375 V HN 0.337 nan 8.190 nan 0.000 0.483 376 V N 1.557 121.530 119.914 0.099 0.000 3.650 376 V HA 0.642 4.758 4.120 -0.007 0.000 0.271 376 V C 0.698 176.791 176.094 -0.002 0.000 1.281 376 V CA 0.913 63.272 62.300 0.098 0.000 1.120 376 V CB -0.215 31.721 31.823 0.188 0.000 0.856 376 V HN 0.956 nan 8.190 nan 0.000 0.443 377 G N -1.422 107.290 108.800 -0.146 0.000 2.576 377 G HA2 0.485 4.441 3.960 -0.007 0.000 0.290 377 G HA3 0.485 4.441 3.960 -0.007 0.000 0.290 377 G C -2.629 171.861 174.900 -0.684 0.000 1.442 377 G CA -0.623 44.181 45.100 -0.493 0.000 0.792 377 G HN 0.316 nan 8.290 nan 0.000 0.491 378 W N 0.732 121.503 121.300 -0.881 0.000 3.211 378 W HA 0.609 5.265 4.660 -0.006 0.000 0.335 378 W C -0.911 175.349 176.519 -0.431 0.000 1.113 378 W CA -0.447 56.541 57.345 -0.595 0.000 1.235 378 W CB 2.379 31.642 29.460 -0.329 0.000 1.365 378 W HN 0.580 nan 8.180 nan 0.000 0.476 379 T N 4.283 118.533 114.554 -0.506 0.000 2.840 379 T HA 0.136 4.482 4.350 -0.007 0.000 0.287 379 T C -0.738 173.688 174.700 -0.457 0.000 0.991 379 T CA -0.528 61.387 62.100 -0.308 0.000 0.964 379 T CB 1.488 70.255 68.868 -0.169 0.000 0.954 379 T HN 0.343 nan 8.240 nan 0.000 0.438 380 D N 0.977 121.279 120.400 -0.163 0.000 2.371 380 D HA 0.155 4.791 4.640 -0.007 0.000 0.242 380 D C 0.330 176.652 176.300 0.037 0.000 1.218 380 D CA -0.509 53.459 54.000 -0.053 0.000 0.945 380 D CB 0.856 41.815 40.800 0.265 0.000 1.137 380 D HN 0.539 nan 8.370 nan 0.000 0.464 381 W N 1.121 122.292 121.300 -0.215 0.000 1.648 381 W HA 0.084 4.740 4.660 -0.006 0.000 0.636 381 W C 0.367 176.774 176.519 -0.187 0.000 1.514 381 W CA -0.744 56.462 57.345 -0.233 0.000 1.535 381 W CB 0.060 29.329 29.460 -0.319 0.000 3.325 381 W HN 0.229 nan 8.180 nan 0.000 0.781 382 N N 2.680 120.941 118.700 -0.731 0.000 2.217 382 N HA -0.142 4.594 4.740 -0.007 0.000 0.268 382 N C 0.873 176.227 175.510 -0.260 0.000 1.290 382 N CA 0.646 53.264 53.050 -0.721 0.000 0.831 382 N CB 0.708 38.595 38.487 -1.001 0.000 1.057 382 N HN 0.353 nan 8.380 nan 0.000 0.481 383 L N 1.153 122.283 121.223 -0.155 0.000 2.131 383 L HA -0.113 4.223 4.340 -0.007 0.000 0.210 383 L C 1.041 177.985 176.870 0.123 0.000 1.092 383 L CA 0.984 55.814 54.840 -0.016 0.000 0.759 383 L CB -0.112 41.929 42.059 -0.029 0.000 0.903 383 L HN 0.618 nan 8.230 nan 0.000 0.435 384 A N -0.934 121.870 122.820 -0.027 0.000 2.574 384 A HA 0.745 5.061 4.320 -0.007 0.000 0.297 384 A C -1.181 176.344 177.584 -0.098 0.000 1.062 384 A CA -0.485 51.539 52.037 -0.021 0.000 0.686 384 A CB 1.475 20.470 19.000 -0.009 0.000 1.285 384 A HN -0.012 nan 8.150 nan 0.000 0.403 385 L N 0.817 122.000 121.223 -0.067 0.000 2.322 385 L HA 0.493 4.829 4.340 -0.007 0.000 0.252 385 L C -0.172 176.695 176.870 -0.006 0.000 1.055 385 L CA -1.236 53.572 54.840 -0.053 0.000 0.849 385 L CB 2.316 44.328 42.059 -0.079 0.000 1.446 385 L HN 1.000 nan 8.230 nan 0.000 0.416 386 N N -0.469 118.241 118.700 0.016 0.000 2.413 386 N HA 0.316 5.052 4.740 -0.007 0.000 0.266 386 N C -2.415 173.113 175.510 0.030 0.000 1.238 386 N CA -1.639 51.430 53.050 0.030 0.000 0.972 386 N CB -0.143 38.366 38.487 0.037 0.000 1.210 386 N HN 0.160 nan 8.380 nan 0.000 0.547 387 P HA -0.066 nan 4.420 nan 0.000 0.225 387 P C 0.232 177.538 177.300 0.009 0.000 1.148 387 P CA 1.138 64.249 63.100 0.020 0.000 0.779 387 P CB 0.163 31.887 31.700 0.040 0.000 0.780 388 E N -1.708 118.508 120.200 0.026 0.000 2.472 388 E HA 0.185 4.531 4.350 -0.007 0.000 0.196 388 E C 1.383 178.003 176.600 0.032 0.000 1.033 388 E CA 0.590 57.008 56.400 0.030 0.000 0.886 388 E CB -0.345 29.379 29.700 0.040 0.000 0.944 388 E HN 0.187 nan 8.360 nan 0.000 0.492 389 G N 0.787 109.606 108.800 0.031 0.000 2.140 389 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.211 389 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.211 389 G C 0.440 175.418 174.900 0.130 0.000 1.013 389 G CA -0.001 45.128 45.100 0.048 0.000 0.705 389 G HN 0.556 nan 8.290 nan 0.000 0.508 390 G N -0.731 108.130 108.800 0.101 0.000 3.211 390 G HA2 0.891 4.847 3.960 -0.007 0.000 0.262 390 G HA3 0.891 4.847 3.960 -0.007 0.000 0.262 390 G C -2.926 172.041 174.900 0.111 0.000 1.352 390 G CA -0.858 44.314 45.100 0.120 0.000 1.004 390 G HN 0.217 nan 8.290 nan 0.000 0.559 391 P HA 0.192 nan 4.420 nan 0.000 0.278 391 P C -1.173 176.131 177.300 0.007 0.000 1.238 391 P CA -0.355 62.785 63.100 0.066 0.000 0.794 391 P CB 1.584 33.325 31.700 0.067 0.000 0.955 392 N N 2.605 121.241 118.700 -0.106 0.000 2.397 392 N HA 0.082 4.817 4.740 -0.007 0.000 0.291 392 N C 0.864 176.301 175.510 -0.122 0.000 1.065 392 N CA -0.698 52.155 53.050 -0.328 0.000 0.884 392 N CB 1.207 39.272 38.487 -0.703 0.000 1.551 392 N HN 0.544 nan 8.380 nan 0.000 0.487 393 W N 4.181 125.407 121.300 -0.123 0.000 2.595 393 W HA 0.079 4.735 4.660 -0.007 0.000 0.257 393 W C -0.264 176.246 176.519 -0.016 0.000 1.267 393 W CA 0.159 57.477 57.345 -0.045 0.000 1.300 393 W CB -0.573 28.873 29.460 -0.023 0.000 1.120 393 W HN 0.196 nan 8.180 nan 0.000 0.618 394 V N 1.070 120.548 119.914 -0.726 0.000 2.484 394 V HA 0.225 4.341 4.120 -0.007 0.000 0.236 394 V C 0.583 176.526 176.094 -0.250 0.000 1.062 394 V CA 1.089 63.006 62.300 -0.638 0.000 1.081 394 V CB -0.445 30.988 31.823 -0.650 0.000 0.751 394 V HN 0.031 nan 8.190 nan 0.000 0.484 395 R N 0.389 120.794 120.500 -0.157 0.000 2.633 395 R HA 0.259 4.595 4.340 -0.007 0.000 0.255 395 R C -1.779 174.563 176.300 0.070 0.000 1.106 395 R CA -0.595 55.492 56.100 -0.022 0.000 0.959 395 R CB 1.105 31.416 30.300 0.019 0.000 1.259 395 R HN 0.326 nan 8.270 nan 0.000 0.453 396 N N 4.077 122.822 118.700 0.075 0.000 2.520 396 N HA 0.227 4.963 4.740 -0.007 0.000 0.273 396 N C -0.011 175.669 175.510 0.284 0.000 1.155 396 N CA 0.060 53.180 53.050 0.116 0.000 0.967 396 N CB 0.321 38.850 38.487 0.070 0.000 1.092 396 N HN 0.612 nan 8.380 nan 0.000 0.457 397 F N -1.750 118.255 119.950 0.092 0.000 3.020 397 F HA 0.281 4.805 4.527 -0.006 0.000 0.392 397 F C -0.251 175.616 175.800 0.110 0.000 1.018 397 F CA -0.676 57.379 58.000 0.093 0.000 1.045 397 F CB 0.053 39.116 39.000 0.106 0.000 1.261 397 F HN 0.176 nan 8.300 nan 0.000 0.549 398 V N -1.468 118.207 119.914 -0.397 0.000 3.074 398 V HA 0.639 4.755 4.120 -0.007 0.000 0.314 398 V C -0.975 175.022 176.094 -0.162 0.000 1.117 398 V CA -0.645 61.487 62.300 -0.279 0.000 1.014 398 V CB 1.927 33.517 31.823 -0.389 0.000 1.057 398 V HN 0.076 nan 8.190 nan 0.000 0.438 399 D N 0.241 120.568 120.400 -0.122 0.000 2.432 399 D HA 0.672 5.308 4.640 -0.007 0.000 0.258 399 D C -0.617 175.615 176.300 -0.112 0.000 1.146 399 D CA 0.050 53.984 54.000 -0.109 0.000 1.015 399 D CB 2.093 42.828 40.800 -0.107 0.000 1.107 399 D HN 0.883 nan 8.370 nan 0.000 0.529 400 S N -0.760 114.882 115.700 -0.096 0.000 2.536 400 S HA 0.448 4.914 4.470 -0.007 0.000 0.271 400 S C -2.314 172.275 174.600 -0.019 0.000 1.134 400 S CA -1.233 56.930 58.200 -0.061 0.000 0.897 400 S CB 1.772 64.917 63.200 -0.092 0.000 1.094 400 S HN 0.105 nan 8.310 nan 0.000 0.473 401 P HA 0.177 nan 4.420 nan 0.000 0.222 401 P C -0.344 177.017 177.300 0.101 0.000 1.147 401 P CA 0.934 64.092 63.100 0.096 0.000 0.790 401 P CB 0.061 31.924 31.700 0.273 0.000 0.780 402 I N 0.058 120.684 120.570 0.095 0.000 2.418 402 I HA 0.248 4.414 4.170 -0.007 0.000 0.287 402 I C -0.442 175.700 176.117 0.043 0.000 1.008 402 I CA -0.918 60.396 61.300 0.023 0.000 1.104 402 I CB 1.997 39.934 38.000 -0.104 0.000 1.264 402 I HN -0.280 nan 8.210 nan 0.000 0.438 403 I N 7.077 127.701 120.570 0.089 0.000 2.378 403 I HA 0.351 4.517 4.170 -0.007 0.000 0.291 403 I C 0.002 176.173 176.117 0.090 0.000 0.992 403 I CA -0.755 60.600 61.300 0.092 0.000 1.154 403 I CB 1.841 39.914 38.000 0.122 0.000 1.315 403 I HN 0.124 nan 8.210 nan 0.000 0.448 404 V N 5.387 125.326 119.914 0.042 0.000 2.439 404 V HA 0.271 4.387 4.120 -0.007 0.000 0.282 404 V C 0.008 176.114 176.094 0.020 0.000 1.039 404 V CA -0.496 61.814 62.300 0.017 0.000 0.913 404 V CB 1.823 33.645 31.823 -0.001 0.000 0.983 404 V HN 0.610 nan 8.190 nan 0.000 0.460 405 D N 4.546 124.932 120.400 -0.023 0.000 2.479 405 D HA 0.199 4.835 4.640 -0.007 0.000 0.247 405 D C 1.176 177.486 176.300 0.017 0.000 1.119 405 D CA -0.535 53.483 54.000 0.029 0.000 0.922 405 D CB 0.914 41.765 40.800 0.085 0.000 1.014 405 D HN 0.416 nan 8.370 nan 0.000 0.510 406 I N 1.997 122.583 120.570 0.027 0.000 2.248 406 I HA -0.213 3.953 4.170 -0.007 0.000 0.248 406 I C 1.660 177.794 176.117 0.028 0.000 1.107 406 I CA 1.844 63.159 61.300 0.025 0.000 1.373 406 I CB -2.162 35.852 38.000 0.024 0.000 1.055 406 I HN 0.324 nan 8.210 nan 0.000 0.418 407 T N -0.687 113.889 114.554 0.037 0.000 2.977 407 T HA -0.109 4.237 4.350 -0.007 0.000 0.271 407 T C 1.461 176.183 174.700 0.036 0.000 1.105 407 T CA 1.267 63.391 62.100 0.038 0.000 1.116 407 T CB -0.388 68.509 68.868 0.047 0.000 0.878 407 T HN 0.614 nan 8.240 nan 0.000 0.509 408 K N 0.210 120.629 120.400 0.033 0.000 2.483 408 K HA 0.164 4.480 4.320 -0.007 0.000 0.206 408 K C -0.018 176.585 176.600 0.005 0.000 1.086 408 K CA 0.096 56.398 56.287 0.025 0.000 1.052 408 K CB 0.530 33.056 32.500 0.043 0.000 0.904 408 K HN 0.086 nan 8.250 nan 0.000 0.557 409 D N 2.762 123.168 120.400 0.010 0.000 2.702 409 D HA -0.147 4.489 4.640 -0.007 0.000 0.233 409 D C -0.874 175.426 176.300 -0.001 0.000 1.164 409 D CA 1.402 55.411 54.000 0.017 0.000 0.638 409 D CB -0.787 40.026 40.800 0.021 0.000 1.041 409 D HN 0.466 nan 8.370 nan 0.000 0.422 410 T N -1.717 112.804 114.554 -0.055 0.000 2.906 410 T HA 0.734 5.080 4.350 -0.007 0.000 0.295 410 T C -0.134 174.425 174.700 -0.234 0.000 1.061 410 T CA -1.068 60.914 62.100 -0.197 0.000 1.000 410 T CB 1.696 70.381 68.868 -0.305 0.000 1.103 410 T HN 0.261 nan 8.240 nan 0.000 0.486 411 F N -0.529 119.158 119.950 -0.438 0.000 2.588 411 F HA 0.822 5.345 4.527 -0.007 0.000 0.314 411 F C -1.747 173.727 175.800 -0.543 0.000 1.069 411 F CA -1.838 55.864 58.000 -0.496 0.000 0.931 411 F CB 1.261 40.101 39.000 -0.267 0.000 1.260 411 F HN 0.601 nan 8.300 nan 0.000 0.465 412 Y N 1.015 121.359 120.300 0.073 0.000 2.352 412 Y HA 0.479 5.025 4.550 -0.007 0.000 0.339 412 Y C -0.307 175.598 175.900 0.008 0.000 0.992 412 Y CA -1.174 56.923 58.100 -0.006 0.000 1.100 412 Y CB 1.962 40.420 38.460 -0.005 0.000 1.192 412 Y HN 0.412 nan 8.280 nan 0.000 0.458 413 K N 4.352 124.820 120.400 0.113 0.000 2.264 413 K HA 0.237 4.553 4.320 -0.007 0.000 0.277 413 K C -0.423 176.304 176.600 0.211 0.000 1.067 413 K CA -0.616 55.647 56.287 -0.041 0.000 0.900 413 K CB 1.049 33.316 32.500 -0.388 0.000 1.124 413 K HN 0.649 nan 8.250 nan 0.000 0.469 414 Q N 2.226 122.132 119.800 0.177 0.000 2.368 414 Q HA 0.063 4.399 4.340 -0.007 0.000 0.237 414 Q C -1.693 174.520 176.000 0.355 0.000 0.987 414 Q CA -1.646 54.281 55.803 0.206 0.000 0.896 414 Q CB 0.335 29.115 28.738 0.070 0.000 1.241 414 Q HN 0.254 nan 8.270 nan 0.000 0.485 415 P HA -0.224 nan 4.420 nan 0.000 0.218 415 P C 1.214 178.654 177.300 0.233 0.000 1.152 415 P CA 1.767 65.086 63.100 0.365 0.000 0.857 415 P CB 0.063 31.865 31.700 0.171 0.000 0.787 416 M N -2.912 116.677 119.600 -0.018 0.000 2.106 416 M HA -0.207 4.269 4.480 -0.007 0.000 0.259 416 M C 2.018 178.345 176.300 0.045 0.000 1.068 416 M CA 1.840 57.018 55.300 -0.202 0.000 1.100 416 M CB -0.946 31.287 32.600 -0.612 0.000 1.351 416 M HN -0.075 nan 8.290 nan 0.000 0.404 417 F N 0.159 120.088 119.950 -0.036 0.000 2.095 417 F HA -0.265 4.258 4.527 -0.007 0.000 0.298 417 F C 1.844 177.562 175.800 -0.135 0.000 1.104 417 F CA 1.679 59.600 58.000 -0.132 0.000 1.232 417 F CB -0.362 38.400 39.000 -0.398 0.000 0.987 417 F HN 0.017 nan 8.300 nan 0.000 0.475 418 Y N -0.820 119.671 120.300 0.319 0.000 2.286 418 Y HA -0.137 4.409 4.550 -0.007 0.000 0.293 418 Y C 2.768 178.820 175.900 0.252 0.000 1.124 418 Y CA 1.613 59.871 58.100 0.265 0.000 1.178 418 Y CB -1.045 37.660 38.460 0.408 0.000 1.010 418 Y HN 0.145 nan 8.280 nan 0.000 0.536 419 H N -0.389 118.839 119.070 0.264 0.000 2.352 419 H HA -0.181 4.371 4.556 -0.007 0.000 0.299 419 H C 2.306 177.786 175.328 0.252 0.000 1.097 419 H CA 1.777 57.942 56.048 0.196 0.000 1.311 419 H CB -0.288 29.492 29.762 0.030 0.000 1.377 419 H HN 0.333 nan 8.280 nan 0.000 0.504 420 L N 0.084 121.463 121.223 0.260 0.000 2.027 420 L HA -0.094 4.242 4.340 -0.007 0.000 0.206 420 L C 2.799 179.703 176.870 0.057 0.000 1.074 420 L CA 1.180 56.127 54.840 0.179 0.000 0.745 420 L CB -0.519 41.688 42.059 0.246 0.000 0.898 420 L HN 0.275 nan 8.230 nan 0.000 0.433 421 G N -1.909 106.810 108.800 -0.136 0.000 2.442 421 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.219 421 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.219 421 G C 1.341 176.068 174.900 -0.288 0.000 1.141 421 G CA 0.541 45.448 45.100 -0.322 0.000 0.763 421 G HN 0.459 nan 8.290 nan 0.000 0.554 422 H N -0.512 118.478 119.070 -0.134 0.000 2.460 422 H HA -0.090 4.462 4.556 -0.007 0.000 0.297 422 H C 2.101 177.198 175.328 -0.384 0.000 1.103 422 H CA 1.540 57.478 56.048 -0.184 0.000 1.292 422 H CB -0.014 29.557 29.762 -0.318 0.000 1.376 422 H HN 0.507 nan 8.280 nan 0.000 0.531 423 F N -0.114 119.723 119.950 -0.189 0.000 2.298 423 F HA -0.076 4.447 4.527 -0.006 0.000 0.282 423 F C 2.910 178.232 175.800 -0.796 0.000 1.045 423 F CA 0.700 58.411 58.000 -0.481 0.000 1.280 423 F CB -0.606 37.969 39.000 -0.708 0.000 1.114 423 F HN 0.026 nan 8.300 nan 0.000 0.546 424 S N 0.490 115.784 115.700 -0.676 0.000 2.382 424 S HA -0.254 4.212 4.470 -0.007 0.000 0.228 424 S C 1.987 176.338 174.600 -0.415 0.000 1.027 424 S CA 1.452 59.299 58.200 -0.588 0.000 0.991 424 S CB -0.652 62.472 63.200 -0.126 0.000 0.823 424 S HN 0.379 nan 8.310 nan 0.000 0.469 425 K N 0.155 120.168 120.400 -0.644 0.000 2.211 425 K HA 0.068 4.384 4.320 -0.007 0.000 0.203 425 K C 0.512 176.536 176.600 -0.960 0.000 1.050 425 K CA 1.095 56.791 56.287 -0.985 0.000 0.945 425 K CB -0.112 31.385 32.500 -1.672 0.000 0.732 425 K HN 0.580 nan 8.250 nan 0.000 0.451 426 F N -0.197 119.573 119.950 -0.300 0.000 2.688 426 F HA 0.315 4.838 4.527 -0.007 0.000 0.310 426 F C -0.032 175.721 175.800 -0.078 0.000 1.098 426 F CA -0.589 57.291 58.000 -0.199 0.000 1.228 426 F CB 0.916 39.780 39.000 -0.227 0.000 1.042 426 F HN -0.191 nan 8.300 nan 0.000 0.557 427 I N 2.962 123.521 120.570 -0.017 0.000 2.698 427 I HA 0.253 4.419 4.170 -0.007 0.000 0.276 427 I C -2.503 173.643 176.117 0.048 0.000 1.166 427 I CA -1.988 59.349 61.300 0.061 0.000 1.101 427 I CB 0.770 38.905 38.000 0.225 0.000 1.305 427 I HN -0.226 nan 8.210 nan 0.000 0.526 428 P HA 0.026 nan 4.420 nan 0.000 0.272 428 P C -0.089 177.199 177.300 -0.020 0.000 1.230 428 P CA -0.191 62.854 63.100 -0.092 0.000 0.788 428 P CB 0.784 32.364 31.700 -0.200 0.000 0.949 429 E N 0.221 120.412 120.200 -0.014 0.000 2.502 429 E HA 0.136 4.482 4.350 -0.007 0.000 0.261 429 E C 1.092 177.679 176.600 -0.021 0.000 0.974 429 E CA 0.999 57.382 56.400 -0.028 0.000 0.936 429 E CB -0.639 29.022 29.700 -0.065 0.000 0.926 429 E HN 0.780 nan 8.360 nan 0.000 0.459 430 G N 3.014 111.813 108.800 -0.002 0.000 2.199 430 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.254 430 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.254 430 G C 0.277 175.196 174.900 0.032 0.000 0.982 430 G CA 0.220 45.330 45.100 0.015 0.000 0.632 430 G HN 0.598 nan 8.290 nan 0.000 0.529 431 S N -0.071 115.650 115.700 0.036 0.000 2.566 431 S HA 0.437 4.903 4.470 -0.007 0.000 0.280 431 S C 0.217 174.872 174.600 0.091 0.000 1.343 431 S CA 0.611 58.856 58.200 0.076 0.000 1.036 431 S CB 1.497 64.758 63.200 0.101 0.000 0.866 431 S HN 0.687 nan 8.310 nan 0.000 0.526 432 Q N 1.105 120.964 119.800 0.098 0.000 2.323 432 Q HA 0.347 4.683 4.340 -0.007 0.000 0.271 432 Q C -0.631 175.440 176.000 0.120 0.000 1.048 432 Q CA -0.740 55.122 55.803 0.100 0.000 0.792 432 Q CB 1.250 30.033 28.738 0.075 0.000 1.280 432 Q HN 0.624 nan 8.270 nan 0.000 0.441 433 R N 2.469 123.060 120.500 0.152 0.000 2.537 433 R HA 0.334 4.670 4.340 -0.007 0.000 0.280 433 R C -0.564 175.906 176.300 0.284 0.000 1.058 433 R CA 0.120 56.326 56.100 0.176 0.000 1.057 433 R CB 0.442 30.819 30.300 0.128 0.000 0.973 433 R HN 0.506 nan 8.270 nan 0.000 0.438 434 V N 0.665 120.726 119.914 0.244 0.000 3.141 434 V HA 0.715 4.830 4.120 -0.007 0.000 0.312 434 V C 0.261 176.538 176.094 0.305 0.000 1.157 434 V CA -0.803 61.651 62.300 0.257 0.000 1.041 434 V CB 1.415 33.297 31.823 0.098 0.000 1.071 434 V HN 0.845 nan 8.190 nan 0.000 0.441 435 G N 0.362 109.347 108.800 0.308 0.000 2.491 435 G HA2 0.489 4.445 3.960 -0.007 0.000 0.238 435 G HA3 0.489 4.445 3.960 -0.007 0.000 0.238 435 G C -0.981 173.991 174.900 0.120 0.000 1.277 435 G CA 0.017 45.271 45.100 0.257 0.000 0.851 435 G HN 1.321 nan 8.290 nan 0.000 0.573 436 L N 2.884 124.151 121.223 0.073 0.000 2.555 436 L HA 0.447 4.783 4.340 -0.007 0.000 0.264 436 L C -0.676 176.212 176.870 0.029 0.000 0.972 436 L CA -0.503 54.365 54.840 0.047 0.000 0.876 436 L CB 2.115 44.198 42.059 0.041 0.000 1.216 436 L HN 0.320 nan 8.230 nan 0.000 0.415 437 V N 4.353 124.286 119.914 0.031 0.000 2.407 437 V HA 0.744 4.860 4.120 -0.007 0.000 0.278 437 V C 0.709 176.815 176.094 0.020 0.000 1.037 437 V CA -0.262 62.053 62.300 0.025 0.000 0.900 437 V CB 1.320 33.162 31.823 0.031 0.000 0.983 437 V HN 0.885 nan 8.190 nan 0.000 0.459 438 A N 3.627 126.457 122.820 0.018 0.000 2.320 438 A HA 0.467 4.783 4.320 -0.007 0.000 0.287 438 A C 1.328 178.927 177.584 0.024 0.000 1.181 438 A CA 0.232 52.280 52.037 0.018 0.000 0.831 438 A CB 0.585 19.595 19.000 0.017 0.000 1.102 438 A HN 1.131 nan 8.150 nan 0.000 0.513 439 S N 1.596 117.313 115.700 0.029 0.000 2.481 439 S HA 0.018 4.484 4.470 -0.007 0.000 0.231 439 S C 0.585 175.204 174.600 0.031 0.000 0.996 439 S CA 0.969 59.191 58.200 0.037 0.000 0.942 439 S CB -0.439 62.793 63.200 0.052 0.000 0.768 439 S HN 0.979 nan 8.310 nan 0.000 0.520 440 Q N -0.809 119.007 119.800 0.026 0.000 2.687 440 Q HA 0.425 4.761 4.340 -0.007 0.000 0.295 440 Q C -1.472 174.540 176.000 0.020 0.000 0.920 440 Q CA -1.232 54.584 55.803 0.022 0.000 0.766 440 Q CB 0.828 29.578 28.738 0.021 0.000 1.467 440 Q HN 0.054 nan 8.270 nan 0.000 0.415 441 K N 0.995 121.407 120.400 0.019 0.000 2.436 441 K HA 0.145 4.460 4.320 -0.007 0.000 0.275 441 K C -0.929 175.681 176.600 0.017 0.000 0.999 441 K CA 0.767 57.066 56.287 0.020 0.000 0.980 441 K CB 0.223 32.735 32.500 0.020 0.000 0.919 441 K HN 0.802 nan 8.250 nan 0.000 0.484 442 N N 0.730 119.441 118.700 0.018 0.000 2.927 442 N HA 0.160 4.896 4.740 -0.007 0.000 0.248 442 N C -1.208 174.311 175.510 0.016 0.000 1.443 442 N CA -0.795 52.264 53.050 0.014 0.000 0.870 442 N CB 0.991 39.486 38.487 0.013 0.000 1.444 442 N HN 0.267 nan 8.380 nan 0.000 0.519 443 D N -0.298 120.107 120.400 0.008 0.000 2.363 443 D HA 0.247 4.883 4.640 -0.007 0.000 0.214 443 D C -0.072 176.234 176.300 0.010 0.000 1.093 443 D CA 0.123 54.127 54.000 0.006 0.000 0.837 443 D CB 0.126 40.920 40.800 -0.010 0.000 0.948 443 D HN 0.375 nan 8.370 nan 0.000 0.507 444 L N 0.757 121.991 121.223 0.019 0.000 2.421 444 L HA 0.291 4.627 4.340 -0.007 0.000 0.263 444 L C 0.344 177.252 176.870 0.063 0.000 1.122 444 L CA -0.411 54.448 54.840 0.032 0.000 0.804 444 L CB 0.940 43.013 42.059 0.023 0.000 1.150 444 L HN -0.240 nan 8.230 nan 0.000 0.457 445 D N 1.552 122.009 120.400 0.094 0.000 2.308 445 D HA 0.613 5.249 4.640 -0.007 0.000 0.242 445 D C -0.671 175.701 176.300 0.121 0.000 1.059 445 D CA -0.096 53.985 54.000 0.136 0.000 0.830 445 D CB 2.342 43.281 40.800 0.232 0.000 1.161 445 D HN 0.577 nan 8.370 nan 0.000 0.494 446 A N 1.516 124.395 122.820 0.100 0.000 2.539 446 A HA 0.723 5.039 4.320 -0.007 0.000 0.296 446 A C -1.402 176.231 177.584 0.081 0.000 1.073 446 A CA -0.761 51.332 52.037 0.094 0.000 0.700 446 A CB 2.283 21.323 19.000 0.066 0.000 1.296 446 A HN 0.357 nan 8.150 nan 0.000 0.405 447 V N 0.039 120.012 119.914 0.099 0.000 3.048 447 V HA 0.822 4.938 4.120 -0.007 0.000 0.303 447 V C -0.745 175.398 176.094 0.081 0.000 1.214 447 V CA 0.228 62.575 62.300 0.077 0.000 0.984 447 V CB 1.986 33.877 31.823 0.114 0.000 1.054 447 V HN 2.109 nan 8.190 nan 0.000 0.430 448 A N 5.813 128.667 122.820 0.057 0.000 2.365 448 A HA 1.002 5.318 4.320 -0.007 0.000 0.318 448 A C -1.648 175.965 177.584 0.050 0.000 1.091 448 A CA -0.516 51.546 52.037 0.041 0.000 0.763 448 A CB 1.555 20.578 19.000 0.039 0.000 1.248 448 A HN 0.876 nan 8.150 nan 0.000 0.442 449 L N 0.875 122.112 121.223 0.025 0.000 2.359 449 L HA 0.675 5.011 4.340 -0.007 0.000 0.256 449 L C -0.270 176.594 176.870 -0.010 0.000 1.026 449 L CA -0.190 54.684 54.840 0.056 0.000 0.828 449 L CB 1.901 44.033 42.059 0.123 0.000 1.406 449 L HN 0.722 nan 8.230 nan 0.000 0.413 450 M N 0.365 119.983 119.600 0.030 0.000 2.243 450 M HA 0.427 4.903 4.480 -0.007 0.000 0.324 450 M C -0.649 175.720 176.300 0.115 0.000 1.031 450 M CA -0.461 54.836 55.300 -0.006 0.000 0.949 450 M CB 1.558 34.146 32.600 -0.020 0.000 1.615 450 M HN 0.552 nan 8.290 nan 0.000 0.430 451 H N 2.642 121.677 119.070 -0.058 0.000 2.757 451 H HA 0.020 4.572 4.556 -0.007 0.000 0.370 451 H C -1.561 173.755 175.328 -0.019 0.000 1.172 451 H CA -1.404 54.626 56.048 -0.030 0.000 1.426 451 H CB 0.393 30.128 29.762 -0.045 0.000 1.438 451 H HN 0.430 nan 8.280 nan 0.000 0.612 452 P HA -0.218 nan 4.420 nan 0.000 0.217 452 P C 0.861 178.195 177.300 0.057 0.000 1.151 452 P CA 1.762 64.897 63.100 0.059 0.000 0.849 452 P CB 0.043 31.762 31.700 0.032 0.000 0.787 453 D N -2.221 118.224 120.400 0.076 0.000 2.349 453 D HA 0.065 4.701 4.640 -0.007 0.000 0.224 453 D C 1.405 177.710 176.300 0.008 0.000 1.029 453 D CA 0.723 54.750 54.000 0.045 0.000 0.879 453 D CB -0.934 39.903 40.800 0.061 0.000 0.906 453 D HN 0.258 nan 8.370 nan 0.000 0.528 454 G N -0.023 108.783 108.800 0.009 0.000 2.195 454 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.246 454 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.246 454 G C 0.430 175.274 174.900 -0.093 0.000 0.984 454 G CA 0.372 45.456 45.100 -0.028 0.000 0.633 454 G HN 0.852 nan 8.290 nan 0.000 0.525 455 S N 0.158 115.774 115.700 -0.141 0.000 2.593 455 S HA 0.752 5.218 4.470 -0.007 0.000 0.269 455 S C 0.510 174.815 174.600 -0.492 0.000 1.334 455 S CA 0.518 58.546 58.200 -0.287 0.000 1.015 455 S CB 1.953 64.989 63.200 -0.274 0.000 0.912 455 S HN 1.901 nan 8.310 nan 0.000 0.541 456 A N 1.164 123.538 122.820 -0.744 0.000 2.310 456 A HA 0.708 5.024 4.320 -0.007 0.000 0.299 456 A C -0.337 176.689 177.584 -0.930 0.000 1.147 456 A CA -0.797 50.658 52.037 -0.971 0.000 0.818 456 A CB 0.869 18.833 19.000 -1.726 0.000 1.096 456 A HN 1.452 nan 8.150 nan 0.000 0.495 457 V N 3.321 122.878 119.914 -0.595 0.000 2.638 457 V HA 0.645 4.761 4.120 -0.007 0.000 0.306 457 V C -1.265 174.720 176.094 -0.181 0.000 1.052 457 V CA -0.365 61.732 62.300 -0.338 0.000 0.885 457 V CB 1.851 33.612 31.823 -0.102 0.000 0.999 457 V HN 0.762 nan 8.190 nan 0.000 0.424 458 V N 6.915 126.806 119.914 -0.039 0.000 2.531 458 V HA 0.538 4.654 4.120 -0.007 0.000 0.301 458 V C -0.348 175.833 176.094 0.144 0.000 1.034 458 V CA -0.604 61.758 62.300 0.102 0.000 0.865 458 V CB 2.037 33.993 31.823 0.221 0.000 0.995 458 V HN 0.706 nan 8.190 nan 0.000 0.424 459 V N 5.418 125.372 119.914 0.067 0.000 2.427 459 V HA 0.539 4.655 4.120 -0.007 0.000 0.286 459 V C -0.220 175.924 176.094 0.082 0.000 1.034 459 V CA -0.543 61.751 62.300 -0.011 0.000 0.893 459 V CB 1.772 33.425 31.823 -0.283 0.000 0.982 459 V HN 0.594 nan 8.190 nan 0.000 0.452 460 V N 6.127 126.103 119.914 0.104 0.000 2.443 460 V HA 0.435 4.551 4.120 -0.007 0.000 0.293 460 V C -0.548 175.565 176.094 0.031 0.000 1.021 460 V CA -0.490 61.871 62.300 0.101 0.000 0.848 460 V CB 1.611 33.530 31.823 0.160 0.000 0.998 460 V HN 0.681 nan 8.190 nan 0.000 0.424 461 L N 4.873 126.134 121.223 0.064 0.000 2.307 461 L HA 0.673 5.009 4.340 -0.007 0.000 0.284 461 L C -0.298 176.614 176.870 0.070 0.000 1.023 461 L CA 0.159 55.048 54.840 0.081 0.000 0.810 461 L CB 1.556 43.716 42.059 0.170 0.000 1.231 461 L HN 0.623 nan 8.230 nan 0.000 0.423 462 N N 3.890 122.630 118.700 0.067 0.000 2.564 462 N HA 0.342 5.078 4.740 -0.007 0.000 0.248 462 N C 0.009 175.573 175.510 0.091 0.000 0.986 462 N CA -0.316 52.754 53.050 0.034 0.000 0.921 462 N CB 0.964 39.431 38.487 -0.033 0.000 1.136 462 N HN 0.666 nan 8.380 nan 0.000 0.509 463 R N 0.558 121.101 120.500 0.072 0.000 2.317 463 R HA 0.100 4.436 4.340 -0.007 0.000 0.208 463 R C 0.635 176.933 176.300 -0.004 0.000 0.914 463 R CA -0.076 56.099 56.100 0.126 0.000 1.060 463 R CB 0.142 30.488 30.300 0.077 0.000 1.015 463 R HN 0.552 nan 8.270 nan 0.000 0.498 464 S N -0.332 115.269 115.700 -0.166 0.000 2.693 464 S HA 0.101 4.567 4.470 -0.007 0.000 0.276 464 S C 1.211 175.364 174.600 -0.744 0.000 1.192 464 S CA -0.498 57.527 58.200 -0.292 0.000 0.994 464 S CB 1.798 64.906 63.200 -0.154 0.000 1.012 464 S HN 0.146 nan 8.310 nan 0.000 0.550 465 S N -0.310 115.033 115.700 -0.595 0.000 2.562 465 S HA 0.146 4.612 4.470 -0.007 0.000 0.221 465 S C 0.431 174.867 174.600 -0.274 0.000 0.975 465 S CA -0.053 57.798 58.200 -0.582 0.000 0.918 465 S CB -0.445 62.691 63.200 -0.106 0.000 0.772 465 S HN 0.745 nan 8.310 nan 0.000 0.531 466 K N 1.708 121.983 120.400 -0.209 0.000 2.206 466 K HA 0.261 4.577 4.320 -0.007 0.000 0.264 466 K C -1.451 175.091 176.600 -0.097 0.000 0.967 466 K CA -0.645 55.576 56.287 -0.110 0.000 0.844 466 K CB 0.749 33.205 32.500 -0.074 0.000 1.099 466 K HN 0.004 nan 8.250 nan 0.000 0.441 467 D N 1.992 122.355 120.400 -0.062 0.000 2.488 467 D HA 0.036 4.672 4.640 -0.007 0.000 0.238 467 D C -0.672 175.608 176.300 -0.034 0.000 1.138 467 D CA 0.184 54.160 54.000 -0.041 0.000 0.873 467 D CB 0.981 41.771 40.800 -0.016 0.000 1.183 467 D HN 0.066 nan 8.370 nan 0.000 0.458 468 V N 4.913 124.808 119.914 -0.031 0.000 2.376 468 V HA 0.279 4.395 4.120 -0.007 0.000 0.287 468 V C -2.233 173.855 176.094 -0.010 0.000 1.015 468 V CA -1.755 60.531 62.300 -0.023 0.000 0.834 468 V CB 1.787 33.593 31.823 -0.027 0.000 1.001 468 V HN 0.414 nan 8.190 nan 0.000 0.428 469 P HA 0.303 nan 4.420 nan 0.000 0.271 469 P C -0.917 176.383 177.300 -0.000 0.000 1.226 469 P CA -0.111 62.992 63.100 0.004 0.000 0.765 469 P CB 0.843 32.546 31.700 0.005 0.000 0.835 470 L N 3.579 124.797 121.223 -0.008 0.000 2.431 470 L HA 0.597 4.933 4.340 -0.007 0.000 0.266 470 L C -0.887 175.948 176.870 -0.059 0.000 0.978 470 L CA -0.066 54.754 54.840 -0.032 0.000 0.822 470 L CB 2.211 44.238 42.059 -0.054 0.000 1.310 470 L HN 0.198 nan 8.230 nan 0.000 0.409 471 T N 5.740 120.261 114.554 -0.055 0.000 2.807 471 T HA 0.651 4.997 4.350 -0.007 0.000 0.279 471 T C -0.293 174.309 174.700 -0.164 0.000 0.993 471 T CA -0.123 61.918 62.100 -0.098 0.000 0.970 471 T CB 0.937 69.774 68.868 -0.051 0.000 0.950 471 T HN 0.438 nan 8.240 nan 0.000 0.441 472 I N 2.941 123.344 120.570 -0.278 0.000 2.354 472 I HA 0.429 4.595 4.170 -0.007 0.000 0.292 472 I C 0.175 176.076 176.117 -0.361 0.000 0.989 472 I CA -0.789 60.323 61.300 -0.313 0.000 1.188 472 I CB 1.554 39.286 38.000 -0.447 0.000 1.342 472 I HN 0.322 nan 8.210 nan 0.000 0.457 473 K N 5.387 125.600 120.400 -0.312 0.000 2.235 473 K HA 0.261 4.577 4.320 -0.007 0.000 0.266 473 K C -1.214 175.192 176.600 -0.323 0.000 0.980 473 K CA -0.534 55.461 56.287 -0.487 0.000 0.849 473 K CB 1.252 33.439 32.500 -0.522 0.000 1.098 473 K HN 0.480 nan 8.250 nan 0.000 0.445 474 D N 5.902 126.085 120.400 -0.363 0.000 2.414 474 D HA 0.240 4.876 4.640 -0.007 0.000 0.232 474 D C -1.943 174.244 176.300 -0.187 0.000 1.070 474 D CA -2.431 51.499 54.000 -0.116 0.000 0.839 474 D CB 2.017 42.861 40.800 0.073 0.000 1.079 474 D HN 0.275 nan 8.370 nan 0.000 0.521 475 P HA -0.127 nan 4.420 nan 0.000 0.217 475 P C 0.793 178.048 177.300 -0.074 0.000 1.148 475 P CA 1.259 64.290 63.100 -0.116 0.000 0.834 475 P CB 0.311 31.980 31.700 -0.051 0.000 0.783 476 A N -1.809 120.997 122.820 -0.023 0.000 2.208 476 A HA 0.074 4.390 4.320 -0.007 0.000 0.209 476 A C 1.755 179.342 177.584 0.005 0.000 1.161 476 A CA 1.089 53.130 52.037 0.008 0.000 0.782 476 A CB -0.488 18.540 19.000 0.046 0.000 0.816 476 A HN 0.108 nan 8.150 nan 0.000 0.477 477 V N -2.991 116.898 119.914 -0.043 0.000 3.229 477 V HA 0.522 4.638 4.120 -0.007 0.000 0.239 477 V C 1.095 177.119 176.094 -0.116 0.000 1.390 477 V CA 0.501 62.771 62.300 -0.049 0.000 1.231 477 V CB -0.220 31.590 31.823 -0.021 0.000 1.025 477 V HN 1.000 nan 8.190 nan 0.000 0.461 478 G N 0.389 109.037 108.800 -0.253 0.000 2.250 478 G HA2 0.099 4.055 3.960 -0.007 0.000 0.252 478 G HA3 0.099 4.055 3.960 -0.007 0.000 0.252 478 G C -1.647 172.922 174.900 -0.552 0.000 1.325 478 G CA -0.641 44.276 45.100 -0.305 0.000 1.091 478 G HN 0.065 nan 8.290 nan 0.000 0.476 479 F N 0.405 120.237 119.950 -0.196 0.000 2.467 479 F HA 0.696 5.219 4.527 -0.007 0.000 0.336 479 F C 0.434 176.072 175.800 -0.271 0.000 1.123 479 F CA -0.619 57.219 58.000 -0.269 0.000 0.964 479 F CB 2.115 40.969 39.000 -0.243 0.000 1.136 479 F HN 0.419 nan 8.300 nan 0.000 0.447 480 L N 4.578 125.649 121.223 -0.254 0.000 2.262 480 L HA 0.440 4.776 4.340 -0.007 0.000 0.288 480 L C -0.562 176.136 176.870 -0.287 0.000 1.035 480 L CA -0.430 54.182 54.840 -0.380 0.000 0.820 480 L CB 0.399 41.967 42.059 -0.819 0.000 1.204 480 L HN 0.505 nan 8.230 nan 0.000 0.424 481 E N 3.605 123.737 120.200 -0.114 0.000 2.200 481 E HA 0.363 4.709 4.350 -0.007 0.000 0.283 481 E C -0.503 176.068 176.600 -0.047 0.000 1.015 481 E CA -0.030 56.338 56.400 -0.053 0.000 0.819 481 E CB 2.033 31.749 29.700 0.026 0.000 1.081 481 E HN 0.572 nan 8.360 nan 0.000 0.397 482 T N 2.081 116.600 114.554 -0.058 0.000 2.671 482 T HA 0.670 5.016 4.350 -0.007 0.000 0.300 482 T C -1.368 173.361 174.700 0.048 0.000 1.238 482 T CA -0.528 61.579 62.100 0.011 0.000 1.020 482 T CB 0.949 69.784 68.868 -0.056 0.000 1.503 482 T HN 0.333 nan 8.240 nan 0.000 0.497 483 I N 1.776 122.419 120.570 0.123 0.000 2.607 483 I HA 0.404 4.570 4.170 -0.007 0.000 0.290 483 I C -0.569 175.620 176.117 0.120 0.000 1.129 483 I CA -0.904 60.453 61.300 0.094 0.000 1.042 483 I CB 2.269 40.322 38.000 0.088 0.000 1.242 483 I HN 0.524 nan 8.210 nan 0.000 0.421 484 S N 7.411 123.113 115.700 0.004 0.000 2.434 484 S HA 0.472 4.938 4.470 -0.007 0.000 0.318 484 S C -2.457 172.085 174.600 -0.096 0.000 1.062 484 S CA -1.466 56.649 58.200 -0.142 0.000 1.116 484 S CB 0.370 63.497 63.200 -0.123 0.000 0.977 484 S HN 0.230 nan 8.310 nan 0.000 0.480 485 P HA 0.173 nan 4.420 nan 0.000 0.269 485 P C 0.396 177.662 177.300 -0.058 0.000 1.215 485 P CA -0.077 63.007 63.100 -0.028 0.000 0.780 485 P CB 0.302 32.017 31.700 0.026 0.000 0.898 486 G N 1.455 110.206 108.800 -0.082 0.000 2.368 486 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.233 486 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.233 486 G C -0.589 174.264 174.900 -0.079 0.000 1.267 486 G CA -0.128 44.856 45.100 -0.192 0.000 0.873 486 G HN 0.594 nan 8.290 nan 0.000 0.539 487 Y N -0.180 120.176 120.300 0.093 0.000 3.037 487 Y HA -0.258 4.288 4.550 -0.007 0.000 0.204 487 Y C 1.345 177.355 175.900 0.183 0.000 1.275 487 Y CA 0.553 58.768 58.100 0.192 0.000 1.066 487 Y CB -1.873 36.560 38.460 -0.045 0.000 1.305 487 Y HN 0.899 nan 8.280 nan 0.000 0.499 488 S N -0.180 115.709 115.700 0.316 0.000 2.671 488 S HA 0.906 5.372 4.470 -0.007 0.000 0.299 488 S C -0.707 174.027 174.600 0.222 0.000 1.116 488 S CA -0.853 57.511 58.200 0.274 0.000 0.912 488 S CB 3.328 66.556 63.200 0.047 0.000 1.130 488 S HN 0.455 nan 8.310 nan 0.000 0.501 489 I N 0.439 121.066 120.570 0.095 0.000 2.656 489 I HA 0.548 4.714 4.170 -0.007 0.000 0.292 489 I C -1.573 174.469 176.117 -0.125 0.000 1.144 489 I CA -0.558 60.632 61.300 -0.184 0.000 1.038 489 I CB 1.856 39.537 38.000 -0.531 0.000 1.244 489 I HN 0.923 nan 8.210 nan 0.000 0.420 490 H N 4.055 123.002 119.070 -0.204 0.000 2.690 490 H HA 0.510 5.062 4.556 -0.007 0.000 0.368 490 H C -1.106 174.150 175.328 -0.119 0.000 1.150 490 H CA -1.015 54.945 56.048 -0.146 0.000 1.174 490 H CB 2.380 32.031 29.762 -0.186 0.000 1.684 490 H HN 0.430 nan 8.280 nan 0.000 0.538 491 T N 2.618 117.170 114.554 -0.004 0.000 2.812 491 T HA 0.265 4.611 4.350 -0.007 0.000 0.282 491 T C -1.044 173.453 174.700 -0.338 0.000 0.990 491 T CA -0.661 61.356 62.100 -0.138 0.000 0.960 491 T CB 0.521 69.237 68.868 -0.253 0.000 0.948 491 T HN 0.301 nan 8.240 nan 0.000 0.438 492 Y N 2.284 122.597 120.300 0.022 0.000 2.360 492 Y HA 0.705 5.251 4.550 -0.007 0.000 0.337 492 Y C -0.229 175.725 175.900 0.090 0.000 1.039 492 Y CA -1.081 57.095 58.100 0.127 0.000 1.109 492 Y CB 1.237 39.836 38.460 0.232 0.000 1.201 492 Y HN 0.414 nan 8.280 nan 0.000 0.458 493 L N 2.962 124.367 121.223 0.304 0.000 2.422 493 L HA 0.605 4.941 4.340 -0.007 0.000 0.264 493 L C -1.474 175.608 176.870 0.353 0.000 0.984 493 L CA -0.546 54.346 54.840 0.087 0.000 0.819 493 L CB 1.893 43.912 42.059 -0.067 0.000 1.330 493 L HN 0.770 nan 8.230 nan 0.000 0.410 494 W N 0.225 121.549 121.300 0.040 0.000 3.419 494 W HA 0.557 5.213 4.660 -0.007 0.000 0.298 494 W C -1.295 175.331 176.519 0.178 0.000 1.260 494 W CA -0.754 56.654 57.345 0.104 0.000 1.199 494 W CB 0.227 29.757 29.460 0.117 0.000 1.349 494 W HN 0.334 nan 8.180 nan 0.000 0.557 495 H N 2.333 121.536 119.070 0.223 0.000 2.848 495 H HA 0.296 4.848 4.556 -0.007 0.000 0.341 495 H C 1.048 176.520 175.328 0.239 0.000 1.060 495 H CA -0.112 56.029 56.048 0.154 0.000 1.444 495 H CB 1.192 31.048 29.762 0.158 0.000 1.446 495 H HN 0.497 nan 8.280 nan 0.000 0.583 496 R N 1.311 121.946 120.500 0.224 0.000 2.308 496 R HA 0.159 4.495 4.340 -0.007 0.000 0.202 496 R C 0.133 176.522 176.300 0.147 0.000 0.898 496 R CA 0.211 56.436 56.100 0.209 0.000 1.046 496 R CB 0.718 31.081 30.300 0.104 0.000 1.026 496 R HN 0.631 nan 8.270 nan 0.000 0.512 497 Q N 0.000 119.879 119.800 0.132 0.000 2.315 497 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 497 Q CA 0.000 55.862 55.803 0.099 0.000 1.022 497 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481