REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gxi_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.544 177.584 -0.066 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 R N 2.538 122.960 120.500 -0.129 0.000 2.686 2 R HA 0.733 5.070 4.340 -0.006 0.000 0.286 2 R C -2.888 173.372 176.300 -0.066 0.000 0.969 2 R CA -1.809 54.220 56.100 -0.117 0.000 0.898 2 R CB 2.767 32.851 30.300 -0.361 0.000 1.183 2 R HN 0.554 nan 8.270 nan 0.000 0.456 3 P HA 0.089 nan 4.420 nan 0.000 0.278 3 P C -0.080 177.286 177.300 0.110 0.000 1.258 3 P CA -0.651 62.475 63.100 0.045 0.000 0.811 3 P CB 0.785 32.513 31.700 0.045 0.000 1.063 4 c N 2.167 120.791 118.600 0.040 0.000 2.611 4 c HA 0.164 4.730 4.570 -0.006 0.000 0.416 4 c C 0.650 174.762 174.090 0.035 0.000 1.366 4 c CA -0.073 56.282 56.329 0.044 0.000 1.761 4 c CB -2.065 40.426 42.510 -0.030 0.000 2.619 4 c HN 0.353 nan 8.230 nan 0.000 0.606 5 I N 9.109 129.689 120.570 0.016 0.000 2.291 5 I HA 0.317 4.483 4.170 -0.006 0.000 0.290 5 I C -1.633 174.472 176.117 -0.021 0.000 1.050 5 I CA -1.368 59.888 61.300 -0.073 0.000 1.245 5 I CB 1.102 38.972 38.000 -0.217 0.000 1.405 5 I HN 0.614 nan 8.210 nan 0.000 0.478 6 P HA 0.246 nan 4.420 nan 0.000 0.278 6 P C -1.099 176.205 177.300 0.007 0.000 1.238 6 P CA -0.739 62.367 63.100 0.010 0.000 0.794 6 P CB 1.354 33.049 31.700 -0.008 0.000 0.955 7 K N 0.904 121.328 120.400 0.041 0.000 2.535 7 K HA 0.422 4.739 4.320 -0.006 0.000 0.251 7 K C -1.129 175.460 176.600 -0.019 0.000 0.942 7 K CA -0.547 55.725 56.287 -0.025 0.000 0.798 7 K CB 1.782 34.283 32.500 0.002 0.000 1.267 7 K HN 0.368 nan 8.250 nan 0.000 0.434 8 S N 3.034 118.659 115.700 -0.126 0.000 2.525 8 S HA 0.507 4.974 4.470 -0.006 0.000 0.290 8 S C -0.447 173.988 174.600 -0.275 0.000 1.152 8 S CA -0.520 57.639 58.200 -0.068 0.000 1.072 8 S CB 0.367 63.532 63.200 -0.058 0.000 1.027 8 S HN 0.541 nan 8.310 nan 0.000 0.500 9 F N 2.412 122.372 119.950 0.016 0.000 2.698 9 F HA 0.388 4.913 4.527 -0.004 0.000 0.304 9 F C 1.667 177.482 175.800 0.026 0.000 1.108 9 F CA 0.156 58.175 58.000 0.031 0.000 1.263 9 F CB 0.698 39.733 39.000 0.059 0.000 1.013 9 F HN 0.911 nan 8.300 nan 0.000 0.532 10 G N -0.792 108.052 108.800 0.072 0.000 2.175 10 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.244 10 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.244 10 G C 0.140 174.924 174.900 -0.193 0.000 0.982 10 G CA -0.228 44.816 45.100 -0.092 0.000 0.641 10 G HN 0.322 nan 8.290 nan 0.000 0.527 11 Y N 0.774 121.116 120.300 0.070 0.000 2.486 11 Y HA 0.443 4.989 4.550 -0.006 0.000 0.356 11 Y C 2.329 178.260 175.900 0.050 0.000 1.330 11 Y CA 0.433 58.569 58.100 0.060 0.000 1.557 11 Y CB 0.325 38.826 38.460 0.068 0.000 1.647 11 Y HN 0.233 nan 8.280 nan 0.000 0.585 12 S N -1.291 114.552 115.700 0.239 0.000 2.442 12 S HA -0.038 4.428 4.470 -0.006 0.000 0.236 12 S C 0.750 175.413 174.600 0.106 0.000 1.007 12 S CA 1.035 59.310 58.200 0.125 0.000 0.965 12 S CB -0.219 63.047 63.200 0.110 0.000 0.773 12 S HN 0.468 nan 8.310 nan 0.000 0.504 13 S N -0.751 115.058 115.700 0.180 0.000 2.840 13 S HA 0.691 5.158 4.470 -0.006 0.000 0.307 13 S C -0.882 173.821 174.600 0.172 0.000 1.180 13 S CA -0.259 58.033 58.200 0.154 0.000 0.846 13 S CB 1.126 64.479 63.200 0.255 0.000 1.233 13 S HN 0.801 nan 8.310 nan 0.000 0.548 14 V N 0.811 120.818 119.914 0.155 0.000 2.850 14 V HA 0.941 5.057 4.120 -0.006 0.000 0.315 14 V C 0.149 176.358 176.094 0.192 0.000 1.064 14 V CA -0.543 61.846 62.300 0.148 0.000 0.979 14 V CB 0.962 32.832 31.823 0.079 0.000 1.039 14 V HN 0.904 nan 8.190 nan 0.000 0.452 15 V N -0.613 119.426 119.914 0.207 0.000 2.973 15 V HA 0.666 4.783 4.120 -0.006 0.000 0.314 15 V C 0.094 176.314 176.094 0.210 0.000 1.066 15 V CA -0.557 61.882 62.300 0.232 0.000 1.021 15 V CB 1.175 33.136 31.823 0.231 0.000 1.076 15 V HN 1.080 nan 8.190 nan 0.000 0.462 16 c N 2.736 121.465 118.600 0.216 0.000 2.273 16 c HA 0.657 5.223 4.570 -0.006 0.000 0.328 16 c C 0.312 174.455 174.090 0.088 0.000 1.275 16 c CA -0.634 55.778 56.329 0.137 0.000 1.704 16 c CB 0.105 42.702 42.510 0.145 0.000 2.326 16 c HN 0.747 nan 8.230 nan 0.000 0.517 17 V N 3.316 123.261 119.914 0.053 0.000 2.406 17 V HA 0.349 4.466 4.120 -0.006 0.000 0.272 17 V C 0.251 176.202 176.094 -0.238 0.000 1.043 17 V CA -0.101 62.173 62.300 -0.045 0.000 0.915 17 V CB 0.507 32.361 31.823 0.051 0.000 0.988 17 V HN 1.069 nan 8.190 nan 0.000 0.466 18 c N 5.294 123.540 118.600 -0.590 0.000 2.667 18 c HA 0.857 5.423 4.570 -0.006 0.000 0.323 18 c C 0.226 173.922 174.090 -0.656 0.000 1.214 18 c CA -0.667 55.225 56.329 -0.729 0.000 1.721 18 c CB 1.516 43.157 42.510 -1.448 0.000 2.275 18 c HN 1.089 nan 8.230 nan 0.000 0.491 19 N N 0.024 118.541 118.700 -0.305 0.000 3.522 19 N HA 0.501 5.237 4.740 -0.006 0.000 0.328 19 N C 0.199 175.717 175.510 0.013 0.000 1.623 19 N CA -0.106 52.873 53.050 -0.117 0.000 0.812 19 N CB 0.181 38.618 38.487 -0.083 0.000 2.008 19 N HN 0.499 nan 8.380 nan 0.000 0.601 20 A N -1.168 121.674 122.820 0.037 0.000 2.067 20 A HA 0.016 4.333 4.320 -0.006 0.000 0.219 20 A C 1.441 179.054 177.584 0.049 0.000 1.158 20 A CA 2.338 54.409 52.037 0.057 0.000 0.661 20 A CB -1.206 17.819 19.000 0.041 0.000 0.801 20 A HN 0.888 nan 8.150 nan 0.000 0.452 21 T N -6.284 108.301 114.554 0.051 0.000 3.003 21 T HA 0.351 4.698 4.350 -0.006 0.000 0.261 21 T C -0.131 174.620 174.700 0.086 0.000 1.003 21 T CA -0.136 61.998 62.100 0.057 0.000 0.917 21 T CB -0.131 68.772 68.868 0.059 0.000 1.084 21 T HN 0.275 nan 8.240 nan 0.000 0.522 22 Y N 0.320 120.587 120.300 -0.056 0.000 2.396 22 Y HA 0.587 5.135 4.550 -0.004 0.000 0.332 22 Y C -1.457 174.369 175.900 -0.123 0.000 1.034 22 Y CA -1.398 56.656 58.100 -0.077 0.000 1.057 22 Y CB 1.766 40.175 38.460 -0.085 0.000 1.220 22 Y HN 0.327 nan 8.280 nan 0.000 0.440 23 c N 6.748 125.088 118.600 -0.433 0.000 2.985 23 c HA 0.389 4.955 4.570 -0.006 0.000 0.314 23 c C -1.331 172.528 174.090 -0.386 0.000 1.215 23 c CA -0.805 55.369 56.329 -0.259 0.000 1.414 23 c CB 0.854 43.289 42.510 -0.125 0.000 1.842 23 c HN 0.928 nan 8.230 nan 0.000 0.477 24 D N 3.075 123.370 120.400 -0.176 0.000 2.414 24 D HA 0.405 5.041 4.640 -0.006 0.000 0.242 24 D C -0.177 175.991 176.300 -0.220 0.000 1.129 24 D CA 0.359 54.259 54.000 -0.167 0.000 0.885 24 D CB 1.190 41.968 40.800 -0.037 0.000 1.198 24 D HN 0.801 nan 8.370 nan 0.000 0.437 25 S N 0.295 115.826 115.700 -0.282 0.000 2.625 25 S HA 0.658 5.125 4.470 -0.006 0.000 0.271 25 S C -1.056 173.326 174.600 -0.363 0.000 1.161 25 S CA -1.043 57.002 58.200 -0.259 0.000 0.820 25 S CB 0.937 64.061 63.200 -0.128 0.000 1.137 25 S HN 0.371 nan 8.310 nan 0.000 0.470 26 F N 1.114 121.098 119.950 0.056 0.000 2.483 26 F HA 0.496 5.020 4.527 -0.005 0.000 0.329 26 F C 0.849 176.686 175.800 0.061 0.000 1.064 26 F CA -0.677 57.372 58.000 0.081 0.000 0.986 26 F CB 0.865 39.921 39.000 0.094 0.000 1.218 26 F HN 0.523 nan 8.300 nan 0.000 0.484 27 D N 1.410 121.976 120.400 0.277 0.000 2.371 27 D HA 0.184 4.820 4.640 -0.006 0.000 0.242 27 D C -2.301 174.112 176.300 0.189 0.000 1.218 27 D CA -0.951 53.156 54.000 0.177 0.000 0.945 27 D CB 0.241 41.121 40.800 0.133 0.000 1.137 27 D HN 0.101 nan 8.370 nan 0.000 0.464 28 P HA 0.101 nan 4.420 nan 0.000 0.267 28 P C -2.309 175.064 177.300 0.121 0.000 1.200 28 P CA -0.674 62.493 63.100 0.111 0.000 0.772 28 P CB -0.280 31.470 31.700 0.084 0.000 0.855 29 P HA 0.086 nan 4.420 nan 0.000 0.271 29 P C -0.795 176.593 177.300 0.146 0.000 1.216 29 P CA 0.230 63.415 63.100 0.142 0.000 0.771 29 P CB 0.339 32.109 31.700 0.117 0.000 0.864 30 T N 0.154 114.799 114.554 0.151 0.000 2.900 30 T HA 0.595 4.941 4.350 -0.006 0.000 0.295 30 T C -0.032 174.744 174.700 0.126 0.000 1.044 30 T CA -0.872 61.293 62.100 0.109 0.000 0.995 30 T CB 1.004 69.874 68.868 0.002 0.000 1.072 30 T HN 0.333 nan 8.240 nan 0.000 0.473 31 F N 1.780 121.743 119.950 0.020 0.000 2.418 31 F HA 0.663 5.187 4.527 -0.006 0.000 0.341 31 F C -2.332 173.404 175.800 -0.107 0.000 1.120 31 F CA -2.232 55.735 58.000 -0.054 0.000 1.232 31 F CB -0.014 38.838 39.000 -0.246 0.000 1.175 31 F HN 0.331 nan 8.300 nan 0.000 0.569 32 P HA 0.232 nan 4.420 nan 0.000 0.279 32 P C -0.785 176.389 177.300 -0.210 0.000 1.239 32 P CA -0.318 62.714 63.100 -0.114 0.000 0.789 32 P CB 1.123 32.878 31.700 0.092 0.000 0.933 33 A N 3.423 126.069 122.820 -0.290 0.000 2.561 33 A HA 0.031 4.348 4.320 -0.006 0.000 0.234 33 A C 0.394 178.021 177.584 0.071 0.000 1.055 33 A CA -0.194 51.743 52.037 -0.167 0.000 0.756 33 A CB -0.526 18.391 19.000 -0.139 0.000 0.986 33 A HN 0.613 nan 8.150 nan 0.000 0.505 34 L N 1.973 123.303 121.223 0.177 0.000 2.559 34 L HA 0.346 4.682 4.340 -0.006 0.000 0.282 34 L C 1.537 178.485 176.870 0.130 0.000 1.232 34 L CA 2.243 57.206 54.840 0.206 0.000 0.885 34 L CB 0.159 42.335 42.059 0.196 0.000 1.131 34 L HN 1.577 nan 8.230 nan 0.000 0.498 35 G N 1.521 110.407 108.800 0.143 0.000 2.179 35 G HA2 -0.250 3.707 3.960 -0.006 0.000 0.260 35 G HA3 -0.250 3.707 3.960 -0.006 0.000 0.260 35 G C 0.286 175.232 174.900 0.076 0.000 0.977 35 G CA 0.547 45.703 45.100 0.094 0.000 0.641 35 G HN 1.092 nan 8.290 nan 0.000 0.533 36 T N -1.601 113.010 114.554 0.096 0.000 2.883 36 T HA 0.811 5.157 4.350 -0.006 0.000 0.296 36 T C -0.502 174.299 174.700 0.168 0.000 1.117 36 T CA -0.362 61.757 62.100 0.032 0.000 1.006 36 T CB 2.523 71.343 68.868 -0.079 0.000 1.191 36 T HN 1.543 nan 8.240 nan 0.000 0.508 37 F N -0.622 119.379 119.950 0.085 0.000 2.563 37 F HA 0.863 5.386 4.527 -0.006 0.000 0.316 37 F C -0.538 175.337 175.800 0.124 0.000 1.076 37 F CA -1.128 56.977 58.000 0.175 0.000 0.921 37 F CB 1.559 40.647 39.000 0.147 0.000 1.209 37 F HN 0.576 nan 8.300 nan 0.000 0.462 38 S N 2.523 118.443 115.700 0.366 0.000 2.541 38 S HA 0.574 5.041 4.470 -0.006 0.000 0.283 38 S C -0.730 174.011 174.600 0.235 0.000 1.196 38 S CA -0.818 57.460 58.200 0.130 0.000 1.062 38 S CB 1.116 64.368 63.200 0.087 0.000 1.009 38 S HN 0.747 nan 8.310 nan 0.000 0.502 39 R N 2.203 122.678 120.500 -0.041 0.000 2.513 39 R HA 0.379 4.715 4.340 -0.006 0.000 0.301 39 R C -1.985 174.040 176.300 -0.459 0.000 0.968 39 R CA -0.448 55.525 56.100 -0.211 0.000 0.872 39 R CB 0.842 31.084 30.300 -0.095 0.000 1.177 39 R HN 0.629 nan 8.270 nan 0.000 0.444 40 Y N 1.756 121.858 120.300 -0.331 0.000 2.341 40 Y HA 0.304 4.850 4.550 -0.006 0.000 0.337 40 Y C 0.092 175.946 175.900 -0.077 0.000 1.014 40 Y CA -0.443 57.551 58.100 -0.177 0.000 1.111 40 Y CB 1.811 40.139 38.460 -0.218 0.000 1.194 40 Y HN 0.545 nan 8.280 nan 0.000 0.462 41 E N 1.762 122.036 120.200 0.124 0.000 2.256 41 E HA 0.627 4.973 4.350 -0.006 0.000 0.268 41 E C -1.512 175.277 176.600 0.316 0.000 0.877 41 E CA -0.601 55.876 56.400 0.128 0.000 0.757 41 E CB 1.279 30.881 29.700 -0.164 0.000 1.183 41 E HN 0.586 nan 8.360 nan 0.000 0.418 42 S N 2.067 118.001 115.700 0.390 0.000 2.503 42 S HA 0.620 5.087 4.470 -0.006 0.000 0.301 42 S C -0.787 174.015 174.600 0.336 0.000 1.087 42 S CA -0.711 57.718 58.200 0.380 0.000 1.042 42 S CB 1.746 65.255 63.200 0.516 0.000 1.043 42 S HN 0.655 nan 8.310 nan 0.000 0.489 43 T N -1.031 113.572 114.554 0.082 0.000 2.903 43 T HA 0.479 4.826 4.350 -0.006 0.000 0.299 43 T C 0.761 174.857 174.700 -1.007 0.000 1.093 43 T CA -0.975 60.938 62.100 -0.310 0.000 1.002 43 T CB 1.644 70.428 68.868 -0.139 0.000 1.127 43 T HN 0.453 nan 8.240 nan 0.000 0.488 44 R N 0.934 120.501 120.500 -1.555 0.000 2.127 44 R HA -0.117 4.220 4.340 -0.006 0.000 0.238 44 R C 2.155 178.134 176.300 -0.534 0.000 1.134 44 R CA 2.130 57.389 56.100 -1.401 0.000 0.975 44 R CB -0.747 28.805 30.300 -1.247 0.000 0.865 44 R HN 0.831 nan 8.270 nan 0.000 0.447 45 S N -1.528 113.958 115.700 -0.357 0.000 2.507 45 S HA 0.014 4.481 4.470 -0.006 0.000 0.235 45 S C 1.296 175.819 174.600 -0.129 0.000 0.988 45 S CA 1.022 59.116 58.200 -0.177 0.000 0.944 45 S CB 0.299 63.432 63.200 -0.113 0.000 0.762 45 S HN 0.583 nan 8.310 nan 0.000 0.526 46 G N 0.305 109.018 108.800 -0.146 0.000 2.273 46 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.162 46 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.162 46 G C 0.003 174.872 174.900 -0.053 0.000 1.006 46 G CA -0.641 44.414 45.100 -0.076 0.000 0.704 46 G HN 0.473 nan 8.290 nan 0.000 0.487 47 R N 0.588 121.062 120.500 -0.043 0.000 2.543 47 R HA 0.550 4.886 4.340 -0.006 0.000 0.277 47 R C -0.191 176.119 176.300 0.018 0.000 1.074 47 R CA -0.051 56.047 56.100 -0.002 0.000 1.076 47 R CB 0.444 30.760 30.300 0.026 0.000 0.993 47 R HN -0.007 nan 8.270 nan 0.000 0.459 48 R N 3.854 124.350 120.500 -0.007 0.000 2.467 48 R HA 0.177 4.513 4.340 -0.006 0.000 0.299 48 R C -0.156 176.221 176.300 0.128 0.000 1.120 48 R CA -0.534 55.516 56.100 -0.083 0.000 0.940 48 R CB 1.205 31.253 30.300 -0.420 0.000 1.161 48 R HN 0.796 nan 8.270 nan 0.000 0.506 49 M N 0.602 120.398 119.600 0.325 0.000 2.175 49 M HA -0.260 4.216 4.480 -0.006 0.000 0.192 49 M C 0.104 176.686 176.300 0.469 0.000 0.473 49 M CA 1.151 56.727 55.300 0.459 0.000 0.414 49 M CB -1.050 31.911 32.600 0.602 0.000 1.069 49 M HN 0.495 nan 8.290 nan 0.000 0.933 50 E N 1.294 121.642 120.200 0.247 0.000 2.289 50 E HA 0.433 4.779 4.350 -0.006 0.000 0.278 50 E C -0.722 175.863 176.600 -0.026 0.000 1.032 50 E CA -0.676 55.791 56.400 0.112 0.000 0.854 50 E CB 0.928 30.655 29.700 0.044 0.000 1.046 50 E HN 0.379 nan 8.360 nan 0.000 0.409 51 L N 4.307 125.459 121.223 -0.118 0.000 2.307 51 L HA 0.425 4.762 4.340 -0.006 0.000 0.282 51 L C -0.804 175.907 176.870 -0.264 0.000 1.051 51 L CA 0.198 54.794 54.840 -0.407 0.000 0.804 51 L CB 1.301 43.127 42.059 -0.389 0.000 1.197 51 L HN 0.654 nan 8.230 nan 0.000 0.431 52 S N 5.195 120.714 115.700 -0.302 0.000 2.685 52 S HA 0.820 5.286 4.470 -0.006 0.000 0.282 52 S C -0.868 173.587 174.600 -0.241 0.000 1.159 52 S CA -0.947 57.127 58.200 -0.209 0.000 0.833 52 S CB 1.615 64.730 63.200 -0.141 0.000 1.151 52 S HN 0.858 nan 8.310 nan 0.000 0.485 53 M N 0.856 120.297 119.600 -0.265 0.000 2.484 53 M HA 0.722 5.198 4.480 -0.006 0.000 0.289 53 M C -0.952 175.006 176.300 -0.570 0.000 1.206 53 M CA 0.007 55.056 55.300 -0.418 0.000 0.892 53 M CB 1.544 33.968 32.600 -0.295 0.000 1.712 53 M HN 1.203 nan 8.290 nan 0.000 0.462 54 G N 3.132 111.247 108.800 -1.142 0.000 2.766 54 G HA2 0.833 4.789 3.960 -0.006 0.000 0.288 54 G HA3 0.833 4.789 3.960 -0.006 0.000 0.288 54 G C -3.349 171.126 174.900 -0.708 0.000 1.408 54 G CA -0.925 43.640 45.100 -0.892 0.000 0.852 54 G HN 0.461 nan 8.290 nan 0.000 0.487 55 P HA 0.430 nan 4.420 nan 0.000 0.282 55 P C -0.515 176.896 177.300 0.186 0.000 1.249 55 P CA -0.381 62.711 63.100 -0.014 0.000 0.806 55 P CB 1.699 33.406 31.700 0.011 0.000 0.984 56 I N 2.630 123.285 120.570 0.142 0.000 2.325 56 I HA 0.163 4.330 4.170 -0.006 0.000 0.291 56 I C 1.022 177.187 176.117 0.080 0.000 1.019 56 I CA -0.156 61.203 61.300 0.097 0.000 1.302 56 I CB 0.316 38.321 38.000 0.009 0.000 1.401 56 I HN 0.172 nan 8.210 nan 0.000 0.485 57 Q N 4.085 123.949 119.800 0.108 0.000 2.214 57 Q HA 0.477 4.814 4.340 -0.006 0.000 0.251 57 Q C 0.726 176.848 176.000 0.202 0.000 0.936 57 Q CA -0.570 55.310 55.803 0.128 0.000 0.894 57 Q CB 1.953 30.762 28.738 0.117 0.000 1.252 57 Q HN 0.819 nan 8.270 nan 0.000 0.448 58 A N 2.099 125.015 122.820 0.160 0.000 2.072 58 A HA 0.014 4.331 4.320 -0.006 0.000 0.216 58 A C 0.272 178.026 177.584 0.283 0.000 1.156 58 A CA 0.911 53.062 52.037 0.189 0.000 0.701 58 A CB 0.146 19.209 19.000 0.105 0.000 0.816 58 A HN 0.619 nan 8.150 nan 0.000 0.458 59 N N -1.266 117.519 118.700 0.141 0.000 2.357 59 N HA 0.453 5.189 4.740 -0.006 0.000 0.284 59 N C -1.365 173.872 175.510 -0.455 0.000 1.236 59 N CA -0.440 52.550 53.050 -0.099 0.000 0.774 59 N CB 1.401 39.844 38.487 -0.073 0.000 1.534 59 N HN 0.365 nan 8.380 nan 0.000 0.478 60 H N -0.665 117.879 119.070 -0.877 0.000 3.026 60 H HA 0.470 5.022 4.556 -0.006 0.000 0.352 60 H C -1.493 173.555 175.328 -0.467 0.000 1.090 60 H CA -0.430 55.130 56.048 -0.812 0.000 1.268 60 H CB 1.414 30.334 29.762 -1.403 0.000 1.816 60 H HN 0.686 nan 8.280 nan 0.000 0.518 61 T N 1.593 115.607 114.554 -0.899 0.000 2.907 61 T HA 0.762 5.108 4.350 -0.006 0.000 0.290 61 T C 0.292 174.531 174.700 -0.768 0.000 1.066 61 T CA -0.153 61.536 62.100 -0.685 0.000 1.012 61 T CB 2.072 70.742 68.868 -0.330 0.000 1.184 61 T HN 1.174 nan 8.240 nan 0.000 0.522 62 G N 0.032 108.584 108.800 -0.413 0.000 2.497 62 G HA2 0.231 4.188 3.960 -0.006 0.000 0.686 62 G HA3 0.231 4.188 3.960 -0.006 0.000 0.686 62 G C 0.209 175.039 174.900 -0.117 0.000 1.288 62 G CA 0.378 45.341 45.100 -0.229 0.000 0.899 62 G HN 1.869 nan 8.290 nan 0.000 0.608 63 T N -1.290 113.243 114.554 -0.036 0.000 3.176 63 T HA 0.586 4.932 4.350 -0.006 0.000 0.263 63 T C 1.300 176.023 174.700 0.038 0.000 1.021 63 T CA 1.175 63.279 62.100 0.006 0.000 0.905 63 T CB 0.021 68.885 68.868 -0.006 0.000 1.057 63 T HN 1.938 nan 8.240 nan 0.000 0.558 64 G N 1.610 110.451 108.800 0.068 0.000 2.651 64 G HA2 0.465 4.421 3.960 -0.006 0.000 0.260 64 G HA3 0.465 4.421 3.960 -0.006 0.000 0.260 64 G C -0.188 174.745 174.900 0.055 0.000 1.216 64 G CA -0.833 44.303 45.100 0.061 0.000 0.913 64 G HN 0.550 nan 8.290 nan 0.000 0.535 65 L N -0.338 120.898 121.223 0.022 0.000 2.499 65 L HA 0.480 4.816 4.340 -0.006 0.000 0.273 65 L C -0.356 176.504 176.870 -0.016 0.000 1.195 65 L CA -0.158 54.686 54.840 0.007 0.000 0.882 65 L CB 0.824 42.880 42.059 -0.004 0.000 1.133 65 L HN 0.343 nan 8.230 nan 0.000 0.483 66 L N 6.195 127.411 121.223 -0.010 0.000 2.376 66 L HA 0.549 4.885 4.340 -0.006 0.000 0.275 66 L C -1.370 175.482 176.870 -0.030 0.000 0.987 66 L CA -0.267 54.549 54.840 -0.040 0.000 0.828 66 L CB 1.468 43.530 42.059 0.006 0.000 1.249 66 L HN 0.573 nan 8.230 nan 0.000 0.409 67 L N 4.794 125.982 121.223 -0.058 0.000 2.272 67 L HA 0.546 4.883 4.340 -0.006 0.000 0.289 67 L C -0.217 176.627 176.870 -0.044 0.000 1.032 67 L CA -0.444 54.374 54.840 -0.038 0.000 0.810 67 L CB 1.436 43.472 42.059 -0.038 0.000 1.205 67 L HN 0.566 nan 8.230 nan 0.000 0.422 68 T N 3.898 118.441 114.554 -0.017 0.000 2.771 68 T HA 0.364 4.710 4.350 -0.006 0.000 0.281 68 T C -0.144 174.560 174.700 0.006 0.000 0.982 68 T CA -0.489 61.596 62.100 -0.024 0.000 0.978 68 T CB 1.620 70.481 68.868 -0.012 0.000 0.930 68 T HN 0.241 nan 8.240 nan 0.000 0.447 69 L N 3.776 125.009 121.223 0.017 0.000 2.490 69 L HA 0.159 4.495 4.340 -0.006 0.000 0.274 69 L C 0.279 177.169 176.870 0.034 0.000 1.201 69 L CA 0.703 55.577 54.840 0.056 0.000 0.869 69 L CB 0.346 42.474 42.059 0.116 0.000 1.123 69 L HN 0.633 nan 8.230 nan 0.000 0.484 70 Q N 6.963 126.788 119.800 0.042 0.000 2.721 70 Q HA 0.260 4.596 4.340 -0.006 0.000 0.257 70 Q C -1.669 174.334 176.000 0.005 0.000 1.070 70 Q CA -1.537 54.281 55.803 0.025 0.000 0.910 70 Q CB 0.937 29.699 28.738 0.040 0.000 1.163 70 Q HN 0.531 nan 8.270 nan 0.000 0.501 71 P HA -0.169 nan 4.420 nan 0.000 0.225 71 P C 0.304 177.573 177.300 -0.051 0.000 1.148 71 P CA 1.149 64.234 63.100 -0.024 0.000 0.779 71 P CB 0.525 32.214 31.700 -0.017 0.000 0.780 72 E N -0.636 119.531 120.200 -0.054 0.000 2.474 72 E HA 0.070 4.416 4.350 -0.006 0.000 0.195 72 E C 0.633 177.157 176.600 -0.127 0.000 1.039 72 E CA 0.197 56.552 56.400 -0.075 0.000 0.881 72 E CB 0.050 29.720 29.700 -0.050 0.000 0.970 72 E HN 0.490 nan 8.360 nan 0.000 0.486 73 Q N 1.484 121.189 119.800 -0.159 0.000 2.430 73 Q HA 0.236 4.573 4.340 -0.006 0.000 0.245 73 Q C -0.477 175.170 176.000 -0.589 0.000 1.021 73 Q CA -0.034 55.570 55.803 -0.332 0.000 0.867 73 Q CB 0.942 29.567 28.738 -0.189 0.000 1.210 73 Q HN -0.091 nan 8.270 nan 0.000 0.487 74 K N 2.817 122.843 120.400 -0.622 0.000 2.185 74 K HA 0.432 4.748 4.320 -0.006 0.000 0.269 74 K C -0.638 175.525 176.600 -0.728 0.000 0.987 74 K CA -0.190 55.795 56.287 -0.504 0.000 0.865 74 K CB 1.174 33.542 32.500 -0.221 0.000 1.090 74 K HN 0.284 nan 8.250 nan 0.000 0.450 75 F N 0.434 120.395 119.950 0.019 0.000 2.982 75 F HA 0.137 4.661 4.527 -0.006 0.000 0.227 75 F C 1.003 176.830 175.800 0.046 0.000 1.432 75 F CA -0.832 57.188 58.000 0.032 0.000 0.946 75 F CB -0.130 38.865 39.000 -0.008 0.000 1.994 75 F HN 0.376 nan 8.300 nan 0.000 0.462 76 Q N 2.319 122.289 119.800 0.283 0.000 2.394 76 Q HA 0.177 4.514 4.340 -0.006 0.000 0.248 76 Q C -1.206 174.872 176.000 0.130 0.000 0.992 76 Q CA -0.060 55.849 55.803 0.177 0.000 0.888 76 Q CB 0.867 29.697 28.738 0.153 0.000 1.257 76 Q HN 0.455 nan 8.270 nan 0.000 0.462 77 K N 1.605 122.067 120.400 0.104 0.000 2.143 77 K HA 0.348 4.664 4.320 -0.006 0.000 0.272 77 K C -0.542 176.098 176.600 0.067 0.000 1.001 77 K CA -0.734 55.600 56.287 0.078 0.000 0.915 77 K CB 1.608 34.147 32.500 0.065 0.000 1.047 77 K HN 0.444 nan 8.250 nan 0.000 0.458 78 V N 3.699 123.643 119.914 0.050 0.000 2.530 78 V HA -0.007 4.109 4.120 -0.006 0.000 0.282 78 V C 1.341 177.416 176.094 -0.032 0.000 1.048 78 V CA 0.045 62.352 62.300 0.012 0.000 0.997 78 V CB 1.143 32.995 31.823 0.048 0.000 0.987 78 V HN 0.751 nan 8.190 nan 0.000 0.477 79 K N 3.683 124.046 120.400 -0.062 0.000 2.067 79 K HA 0.360 4.676 4.320 -0.006 0.000 0.203 79 K C 0.673 177.152 176.600 -0.202 0.000 1.048 79 K CA 1.407 57.612 56.287 -0.137 0.000 0.954 79 K CB 0.013 32.442 32.500 -0.118 0.000 0.737 79 K HN 0.998 nan 8.250 nan 0.000 0.444 80 G N -1.931 106.701 108.800 -0.280 0.000 2.352 80 G HA2 0.274 4.230 3.960 -0.006 0.000 0.283 80 G HA3 0.274 4.230 3.960 -0.006 0.000 0.283 80 G C -1.597 172.936 174.900 -0.611 0.000 1.308 80 G CA -0.861 44.059 45.100 -0.300 0.000 0.892 80 G HN 0.015 nan 8.290 nan 0.000 0.504 81 F N -0.214 119.702 119.950 -0.058 0.000 2.591 81 F HA 0.821 5.345 4.527 -0.006 0.000 0.309 81 F C 0.756 176.291 175.800 -0.443 0.000 1.098 81 F CA 0.495 58.401 58.000 -0.155 0.000 0.937 81 F CB 2.438 41.377 39.000 -0.100 0.000 1.250 81 F HN 1.224 nan 8.300 nan 0.000 0.447 82 G N 0.153 108.653 108.800 -0.500 0.000 2.510 82 G HA2 0.627 4.584 3.960 -0.006 0.000 0.277 82 G HA3 0.627 4.584 3.960 -0.006 0.000 0.277 82 G C -1.217 173.286 174.900 -0.661 0.000 1.223 82 G CA -0.036 44.425 45.100 -1.064 0.000 0.887 82 G HN 1.080 nan 8.290 nan 0.000 0.485 83 G N -1.684 106.961 108.800 -0.259 0.000 2.682 83 G HA2 0.749 4.706 3.960 -0.006 0.000 0.303 83 G HA3 0.749 4.706 3.960 -0.006 0.000 0.303 83 G C -1.262 173.701 174.900 0.105 0.000 1.341 83 G CA 0.465 45.560 45.100 -0.008 0.000 0.784 83 G HN 1.734 nan 8.290 nan 0.000 0.497 84 A N -0.189 122.715 122.820 0.140 0.000 2.260 84 A HA 0.614 4.930 4.320 -0.006 0.000 0.314 84 A C -0.049 177.586 177.584 0.085 0.000 1.257 84 A CA -0.586 51.567 52.037 0.192 0.000 0.871 84 A CB 1.109 20.342 19.000 0.389 0.000 1.166 84 A HN 0.686 nan 8.150 nan 0.000 0.522 85 M N 4.209 123.888 119.600 0.132 0.000 3.436 85 M HA 0.156 4.633 4.480 -0.006 0.000 0.240 85 M C 0.821 177.156 176.300 0.059 0.000 1.469 85 M CA -0.116 55.239 55.300 0.093 0.000 1.622 85 M CB -1.172 31.507 32.600 0.131 0.000 1.098 85 M HN 0.764 nan 8.290 nan 0.000 0.568 86 T N -1.316 113.200 114.554 -0.064 0.000 2.766 86 T HA 0.186 4.532 4.350 -0.006 0.000 0.295 86 T C 0.911 175.597 174.700 -0.024 0.000 1.024 86 T CA -0.635 61.399 62.100 -0.109 0.000 1.018 86 T CB 0.647 69.300 68.868 -0.358 0.000 1.002 86 T HN 0.472 nan 8.240 nan 0.000 0.532 87 D N 0.943 121.349 120.400 0.010 0.000 2.104 87 D HA -0.105 4.531 4.640 -0.006 0.000 0.194 87 D C 2.391 178.716 176.300 0.041 0.000 0.994 87 D CA 1.844 55.878 54.000 0.058 0.000 0.830 87 D CB -0.903 39.955 40.800 0.097 0.000 0.959 87 D HN 0.742 nan 8.370 nan 0.000 0.452 88 A N 0.986 123.830 122.820 0.040 0.000 1.908 88 A HA -0.102 4.214 4.320 -0.006 0.000 0.218 88 A C 2.323 179.909 177.584 0.003 0.000 1.181 88 A CA 2.553 54.626 52.037 0.060 0.000 0.627 88 A CB -0.783 18.325 19.000 0.180 0.000 0.818 88 A HN 0.258 nan 8.150 nan 0.000 0.445 89 A N -0.326 122.459 122.820 -0.058 0.000 1.873 89 A HA 0.203 4.519 4.320 -0.006 0.000 0.215 89 A C 2.512 180.094 177.584 -0.004 0.000 1.186 89 A CA 2.057 54.063 52.037 -0.050 0.000 0.616 89 A CB -1.013 17.939 19.000 -0.080 0.000 0.823 89 A HN 1.070 nan 8.150 nan 0.000 0.442 90 A N -0.560 122.265 122.820 0.010 0.000 1.930 90 A HA 0.030 4.346 4.320 -0.006 0.000 0.217 90 A C 2.138 179.733 177.584 0.017 0.000 1.175 90 A CA 1.619 53.669 52.037 0.022 0.000 0.627 90 A CB -0.580 18.441 19.000 0.034 0.000 0.815 90 A HN 0.728 nan 8.150 nan 0.000 0.443 91 L N 0.427 121.663 121.223 0.022 0.000 2.017 91 L HA -0.161 4.175 4.340 -0.006 0.000 0.208 91 L C 1.892 178.772 176.870 0.016 0.000 1.073 91 L CA 2.261 57.115 54.840 0.022 0.000 0.745 91 L CB -0.704 41.375 42.059 0.034 0.000 0.894 91 L HN 0.325 nan 8.230 nan 0.000 0.432 92 N N 0.115 118.824 118.700 0.015 0.000 2.104 92 N HA -0.194 4.542 4.740 -0.006 0.000 0.190 92 N C 1.966 177.472 175.510 -0.007 0.000 1.024 92 N CA 2.174 55.229 53.050 0.009 0.000 0.853 92 N CB -0.323 38.170 38.487 0.009 0.000 1.008 92 N HN 0.460 nan 8.380 nan 0.000 0.424 93 I N 1.055 121.615 120.570 -0.015 0.000 2.202 93 I HA -0.195 3.971 4.170 -0.006 0.000 0.242 93 I C 1.973 178.076 176.117 -0.025 0.000 1.091 93 I CA 0.807 62.083 61.300 -0.040 0.000 1.368 93 I CB -0.184 37.799 38.000 -0.027 0.000 1.058 93 I HN 0.025 nan 8.210 nan 0.000 0.410 94 L N 0.487 121.705 121.223 -0.007 0.000 2.362 94 L HA -0.085 4.251 4.340 -0.006 0.000 0.219 94 L C 2.517 179.389 176.870 0.003 0.000 1.134 94 L CA 0.573 55.412 54.840 -0.002 0.000 0.807 94 L CB -0.521 41.540 42.059 0.002 0.000 0.927 94 L HN 0.219 nan 8.230 nan 0.000 0.447 95 A N -0.335 122.488 122.820 0.005 0.000 2.167 95 A HA 0.127 4.443 4.320 -0.006 0.000 0.214 95 A C 1.124 178.716 177.584 0.014 0.000 1.151 95 A CA 0.208 52.252 52.037 0.011 0.000 0.735 95 A CB -0.228 18.781 19.000 0.014 0.000 0.802 95 A HN 0.242 nan 8.150 nan 0.000 0.467 96 L N 0.838 122.067 121.223 0.010 0.000 2.439 96 L HA 0.227 4.563 4.340 -0.006 0.000 0.261 96 L C 1.066 177.949 176.870 0.022 0.000 1.153 96 L CA -0.485 54.368 54.840 0.023 0.000 0.808 96 L CB 1.054 43.127 42.059 0.024 0.000 1.126 96 L HN 0.363 nan 8.230 nan 0.000 0.460 97 S N 0.688 116.407 115.700 0.031 0.000 2.579 97 S HA 0.142 4.609 4.470 -0.006 0.000 0.275 97 S C -1.918 172.698 174.600 0.027 0.000 1.345 97 S CA -1.053 57.163 58.200 0.026 0.000 1.031 97 S CB 0.791 64.007 63.200 0.028 0.000 0.892 97 S HN 0.406 nan 8.310 nan 0.000 0.529 98 P HA -0.084 nan 4.420 nan 0.000 0.216 98 P C -1.524 175.791 177.300 0.025 0.000 1.157 98 P CA 1.537 64.647 63.100 0.018 0.000 0.880 98 P CB -1.209 30.499 31.700 0.014 0.000 0.791 99 P HA -0.101 nan 4.420 nan 0.000 0.217 99 P C 1.446 178.786 177.300 0.066 0.000 1.150 99 P CA 1.794 64.918 63.100 0.040 0.000 0.832 99 P CB -0.639 31.083 31.700 0.037 0.000 0.787 100 A N -0.068 122.804 122.820 0.086 0.000 1.902 100 A HA -0.273 4.044 4.320 -0.006 0.000 0.217 100 A C 2.271 179.907 177.584 0.087 0.000 1.181 100 A CA 1.675 53.813 52.037 0.168 0.000 0.623 100 A CB -1.441 17.670 19.000 0.186 0.000 0.818 100 A HN 0.174 nan 8.150 nan 0.000 0.443 101 Q N -0.280 119.527 119.800 0.013 0.000 2.077 101 Q HA -0.217 4.120 4.340 -0.006 0.000 0.206 101 Q C 1.857 177.834 176.000 -0.039 0.000 0.989 101 Q CA 1.672 57.446 55.803 -0.048 0.000 0.853 101 Q CB -0.277 28.451 28.738 -0.018 0.000 0.907 101 Q HN 0.647 nan 8.270 nan 0.000 0.418 102 N N 0.360 119.066 118.700 0.010 0.000 2.188 102 N HA -0.085 4.651 4.740 -0.006 0.000 0.184 102 N C 1.826 177.360 175.510 0.041 0.000 1.018 102 N CA 0.912 53.979 53.050 0.027 0.000 0.858 102 N CB -0.148 38.359 38.487 0.033 0.000 0.989 102 N HN 0.233 nan 8.380 nan 0.000 0.426 103 L N 0.598 121.862 121.223 0.069 0.000 2.083 103 L HA -0.087 4.249 4.340 -0.006 0.000 0.209 103 L C 2.374 179.310 176.870 0.110 0.000 1.083 103 L CA 0.556 55.474 54.840 0.131 0.000 0.752 103 L CB -0.377 41.814 42.059 0.219 0.000 0.899 103 L HN 0.130 nan 8.230 nan 0.000 0.433 104 L N -0.208 120.905 121.223 -0.183 0.000 1.994 104 L HA -0.229 4.107 4.340 -0.006 0.000 0.208 104 L C 2.493 179.267 176.870 -0.161 0.000 1.071 104 L CA 1.462 55.946 54.840 -0.594 0.000 0.745 104 L CB -0.113 41.367 42.059 -0.965 0.000 0.892 104 L HN 0.147 nan 8.230 nan 0.000 0.431 105 L N -0.464 120.762 121.223 0.006 0.000 2.083 105 L HA -0.248 4.088 4.340 -0.006 0.000 0.209 105 L C 2.635 179.677 176.870 0.287 0.000 1.083 105 L CA 1.329 56.315 54.840 0.244 0.000 0.752 105 L CB -0.555 41.608 42.059 0.174 0.000 0.899 105 L HN 0.246 nan 8.230 nan 0.000 0.433 106 K N -0.367 120.122 120.400 0.148 0.000 2.097 106 K HA -0.130 4.187 4.320 -0.006 0.000 0.206 106 K C 2.327 178.994 176.600 0.111 0.000 1.049 106 K CA 1.503 57.872 56.287 0.137 0.000 0.933 106 K CB -0.095 32.458 32.500 0.089 0.000 0.717 106 K HN 0.178 nan 8.250 nan 0.000 0.442 107 S N 0.227 115.955 115.700 0.046 0.000 2.359 107 S HA -0.168 4.298 4.470 -0.006 0.000 0.224 107 S C 1.801 176.423 174.600 0.036 0.000 1.035 107 S CA 1.358 59.569 58.200 0.018 0.000 1.018 107 S CB -0.312 62.765 63.200 -0.204 0.000 0.876 107 S HN 0.347 nan 8.310 nan 0.000 0.448 108 Y N -1.006 119.215 120.300 -0.132 0.000 2.269 108 Y HA 0.071 4.618 4.550 -0.006 0.000 0.294 108 Y C 1.656 177.108 175.900 -0.747 0.000 1.120 108 Y CA 0.718 58.402 58.100 -0.695 0.000 1.159 108 Y CB 0.060 37.889 38.460 -1.052 0.000 1.024 108 Y HN 0.215 nan 8.280 nan 0.000 0.532 109 F N -2.025 117.998 119.950 0.122 0.000 2.712 109 F HA 0.143 4.666 4.527 -0.006 0.000 0.297 109 F C 1.289 177.138 175.800 0.081 0.000 1.114 109 F CA -0.238 57.833 58.000 0.118 0.000 1.305 109 F CB 0.214 39.287 39.000 0.122 0.000 1.086 109 F HN -0.285 nan 8.300 nan 0.000 0.599 110 S N 0.242 116.068 115.700 0.210 0.000 2.632 110 S HA 0.089 4.555 4.470 -0.006 0.000 0.267 110 S C 1.367 176.021 174.600 0.090 0.000 1.276 110 S CA -0.537 57.751 58.200 0.146 0.000 0.998 110 S CB 0.846 64.125 63.200 0.131 0.000 0.953 110 S HN 0.133 nan 8.310 nan 0.000 0.547 111 E N 1.303 121.545 120.200 0.070 0.000 2.268 111 E HA -0.077 4.269 4.350 -0.006 0.000 0.195 111 E C 1.114 177.752 176.600 0.063 0.000 0.995 111 E CA 0.743 57.160 56.400 0.029 0.000 0.836 111 E CB -0.060 29.661 29.700 0.035 0.000 0.763 111 E HN 0.636 nan 8.360 nan 0.000 0.491 112 E N 0.139 120.414 120.200 0.124 0.000 2.502 112 E HA 0.084 4.430 4.350 -0.006 0.000 0.194 112 E C 1.130 177.926 176.600 0.326 0.000 1.062 112 E CA 0.229 56.755 56.400 0.211 0.000 0.867 112 E CB 0.225 30.007 29.700 0.137 0.000 0.888 112 E HN 0.194 nan 8.360 nan 0.000 0.510 113 G N 1.132 110.078 108.800 0.244 0.000 3.356 113 G HA2 0.398 4.354 3.960 -0.006 0.000 0.178 113 G HA3 0.398 4.354 3.960 -0.006 0.000 0.178 113 G C 0.590 175.552 174.900 0.104 0.000 1.175 113 G CA -0.316 44.952 45.100 0.281 0.000 0.840 113 G HN 0.169 nan 8.290 nan 0.000 0.658 114 I N -2.061 118.471 120.570 -0.063 0.000 3.941 114 I HA 0.514 4.680 4.170 -0.006 0.000 0.335 114 I C 1.167 177.153 176.117 -0.218 0.000 1.402 114 I CA 0.309 61.441 61.300 -0.279 0.000 1.112 114 I CB 0.491 38.209 38.000 -0.469 0.000 1.043 114 I HN 0.801 nan 8.210 nan 0.000 0.395 115 G N 1.336 110.070 108.800 -0.109 0.000 2.273 115 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.280 115 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.280 115 G C 0.027 175.011 174.900 0.139 0.000 1.047 115 G CA -0.035 45.062 45.100 -0.006 0.000 0.869 115 G HN 0.658 nan 8.290 nan 0.000 0.502 116 Y N 0.302 120.540 120.300 -0.103 0.000 2.805 116 Y HA 0.040 4.586 4.550 -0.006 0.000 0.337 116 Y C 1.673 177.648 175.900 0.125 0.000 1.252 116 Y CA 0.505 58.563 58.100 -0.070 0.000 1.515 116 Y CB 0.541 38.739 38.460 -0.437 0.000 1.305 116 Y HN 0.485 nan 8.280 nan 0.000 0.600 117 N N 3.029 121.858 118.700 0.216 0.000 2.184 117 N HA 0.170 4.906 4.740 -0.006 0.000 0.234 117 N C -0.934 174.626 175.510 0.083 0.000 1.282 117 N CA 0.151 53.298 53.050 0.162 0.000 0.877 117 N CB 0.352 38.885 38.487 0.076 0.000 1.184 117 N HN 0.431 nan 8.380 nan 0.000 0.510 118 I N 1.286 121.908 120.570 0.086 0.000 2.582 118 I HA 0.476 4.643 4.170 -0.006 0.000 0.292 118 I C -0.844 175.369 176.117 0.159 0.000 1.066 118 I CA -0.863 60.484 61.300 0.078 0.000 1.053 118 I CB 2.329 40.369 38.000 0.066 0.000 1.241 118 I HN -0.160 nan 8.210 nan 0.000 0.421 119 I N 5.340 126.024 120.570 0.189 0.000 2.447 119 I HA 0.404 4.570 4.170 -0.006 0.000 0.287 119 I C -0.196 176.065 176.117 0.240 0.000 1.023 119 I CA -0.595 60.835 61.300 0.217 0.000 1.083 119 I CB 2.076 40.188 38.000 0.185 0.000 1.245 119 I HN 0.521 nan 8.210 nan 0.000 0.434 120 R N 5.616 126.274 120.500 0.262 0.000 2.297 120 R HA 0.637 4.973 4.340 -0.006 0.000 0.308 120 R C -1.468 175.035 176.300 0.339 0.000 1.029 120 R CA -0.333 55.960 56.100 0.323 0.000 0.929 120 R CB 1.180 31.674 30.300 0.323 0.000 1.046 120 R HN 0.467 nan 8.270 nan 0.000 0.461 121 V N 7.356 127.502 119.914 0.388 0.000 2.376 121 V HA 0.344 4.460 4.120 -0.006 0.000 0.287 121 V C -2.227 174.061 176.094 0.324 0.000 1.015 121 V CA -2.252 60.274 62.300 0.377 0.000 0.834 121 V CB 1.520 33.650 31.823 0.512 0.000 1.001 121 V HN 0.850 nan 8.190 nan 0.000 0.428 122 P HA 0.190 nan 4.420 nan 0.000 0.268 122 P C -0.180 177.193 177.300 0.121 0.000 1.204 122 P CA 0.090 63.324 63.100 0.224 0.000 0.768 122 P CB 0.367 32.017 31.700 -0.084 0.000 0.842 123 M N 3.445 123.028 119.600 -0.029 0.000 2.264 123 M HA 0.370 4.846 4.480 -0.006 0.000 0.340 123 M C 0.848 177.045 176.300 -0.171 0.000 1.420 123 M CA 0.265 55.455 55.300 -0.184 0.000 1.254 123 M CB -0.726 31.575 32.600 -0.497 0.000 1.575 123 M HN 0.599 nan 8.290 nan 0.000 0.452 124 A N 1.952 124.600 122.820 -0.287 0.000 5.818 124 A HA -0.177 4.140 4.320 -0.006 0.000 0.265 124 A C 0.325 177.606 177.584 -0.506 0.000 2.155 124 A CA 0.516 52.208 52.037 -0.576 0.000 0.711 124 A CB -1.717 16.701 19.000 -0.971 0.000 1.085 124 A HN 0.909 nan 8.150 nan 0.000 0.357 125 S N -0.236 114.915 115.700 -0.914 0.000 2.610 125 S HA 0.666 5.132 4.470 -0.006 0.000 0.273 125 S C 0.458 174.783 174.600 -0.457 0.000 1.274 125 S CA 0.293 58.013 58.200 -0.800 0.000 1.023 125 S CB 0.767 63.299 63.200 -1.113 0.000 0.962 125 S HN 2.544 nan 8.310 nan 0.000 0.523 126 C N 0.573 119.624 119.300 -0.414 0.000 3.301 126 C HA 0.653 5.109 4.460 -0.006 0.000 0.367 126 C C 1.331 176.272 174.990 -0.081 0.000 1.980 126 C CA 0.026 58.762 59.018 -0.470 0.000 1.349 126 C CB 0.516 27.419 27.740 -1.396 0.000 2.412 126 C HN 0.874 nan 8.230 nan 0.000 0.451 127 D N 0.648 120.938 120.400 -0.185 0.000 2.219 127 D HA -0.112 4.525 4.640 -0.006 0.000 0.205 127 D C 0.594 176.681 176.300 -0.354 0.000 0.970 127 D CA 1.140 54.908 54.000 -0.387 0.000 0.851 127 D CB -0.479 39.524 40.800 -1.329 0.000 0.943 127 D HN 0.584 nan 8.370 nan 0.000 0.488 128 F N 1.198 121.058 119.950 -0.150 0.000 2.733 128 F HA 0.327 4.850 4.527 -0.006 0.000 0.344 128 F C 0.356 176.097 175.800 -0.098 0.000 1.179 128 F CA -0.093 57.817 58.000 -0.151 0.000 1.316 128 F CB 0.161 38.955 39.000 -0.342 0.000 1.577 128 F HN -0.255 nan 8.300 nan 0.000 0.591 129 S N 0.450 116.195 115.700 0.075 0.000 2.595 129 S HA 0.469 4.935 4.470 -0.006 0.000 0.281 129 S C 0.746 175.414 174.600 0.114 0.000 1.117 129 S CA -0.715 57.530 58.200 0.074 0.000 0.873 129 S CB 1.660 64.843 63.200 -0.027 0.000 1.108 129 S HN 0.414 nan 8.310 nan 0.000 0.477 130 I N -0.331 120.294 120.570 0.092 0.000 3.883 130 I HA 0.432 4.599 4.170 -0.006 0.000 0.326 130 I C 0.320 176.452 176.117 0.027 0.000 1.283 130 I CA -0.184 61.169 61.300 0.089 0.000 1.161 130 I CB -0.181 37.866 38.000 0.077 0.000 1.012 130 I HN 0.515 nan 8.210 nan 0.000 0.421 131 R N 0.355 120.826 120.500 -0.048 0.000 2.709 131 R HA 0.416 4.753 4.340 -0.006 0.000 0.270 131 R C -1.011 175.123 176.300 -0.277 0.000 1.038 131 R CA -0.476 55.527 56.100 -0.162 0.000 0.872 131 R CB 0.405 30.692 30.300 -0.022 0.000 1.259 131 R HN 0.089 nan 8.270 nan 0.000 0.473 132 T N -0.311 113.975 114.554 -0.447 0.000 2.845 132 T HA 0.656 5.002 4.350 -0.006 0.000 0.288 132 T C -0.506 174.094 174.700 -0.166 0.000 0.980 132 T CA -0.481 61.321 62.100 -0.495 0.000 1.071 132 T CB 0.553 69.032 68.868 -0.647 0.000 0.941 132 T HN 0.664 nan 8.240 nan 0.000 0.487 133 Y N -1.064 119.109 120.300 -0.212 0.000 2.620 133 Y HA 0.653 5.199 4.550 -0.006 0.000 0.331 133 Y C -0.473 175.335 175.900 -0.153 0.000 1.173 133 Y CA -1.138 56.878 58.100 -0.141 0.000 1.076 133 Y CB 0.611 39.006 38.460 -0.108 0.000 1.336 133 Y HN 0.962 nan 8.280 nan 0.000 0.459 134 T N -2.227 112.343 114.554 0.027 0.000 2.807 134 T HA 0.426 4.772 4.350 -0.006 0.000 0.277 134 T C -0.219 174.546 174.700 0.110 0.000 1.006 134 T CA -0.648 61.423 62.100 -0.048 0.000 1.006 134 T CB 0.983 69.855 68.868 0.007 0.000 1.274 134 T HN 0.764 nan 8.240 nan 0.000 0.569 135 Y N -0.074 120.351 120.300 0.208 0.000 2.546 135 Y HA 0.462 5.008 4.550 -0.006 0.000 0.287 135 Y C 1.542 177.313 175.900 -0.214 0.000 1.158 135 Y CA -0.164 57.784 58.100 -0.254 0.000 1.307 135 Y CB 0.337 38.159 38.460 -1.064 0.000 1.036 135 Y HN 0.772 nan 8.280 nan 0.000 0.532 136 A N -0.259 122.753 122.820 0.321 0.000 3.300 136 A HA 0.262 4.578 4.320 -0.006 0.000 0.300 136 A C -0.367 177.522 177.584 0.509 0.000 1.099 136 A CA -0.495 51.806 52.037 0.440 0.000 0.846 136 A CB -0.148 19.275 19.000 0.704 0.000 1.255 136 A HN 0.119 nan 8.150 nan 0.000 0.519 137 D N 0.496 121.097 120.400 0.335 0.000 2.349 137 D HA 0.020 4.656 4.640 -0.006 0.000 0.215 137 D C 0.321 176.769 176.300 0.247 0.000 1.016 137 D CA 0.896 55.080 54.000 0.306 0.000 0.870 137 D CB 0.388 41.292 40.800 0.174 0.000 0.917 137 D HN 0.414 nan 8.370 nan 0.000 0.524 138 T N 3.534 118.181 114.554 0.155 0.000 2.761 138 T HA 0.150 4.496 4.350 -0.006 0.000 0.287 138 T C -2.407 172.049 174.700 -0.406 0.000 0.931 138 T CA -1.091 60.977 62.100 -0.054 0.000 1.164 138 T CB 1.123 69.960 68.868 -0.052 0.000 0.876 138 T HN -0.058 nan 8.240 nan 0.000 0.534 139 P HA 0.085 nan 4.420 nan 0.000 0.265 139 P C 0.147 176.813 177.300 -1.056 0.000 1.193 139 P CA 0.243 62.893 63.100 -0.750 0.000 0.765 139 P CB 0.255 31.807 31.700 -0.246 0.000 0.823 140 D N 0.191 119.561 120.400 -1.718 0.000 2.870 140 D HA -0.187 4.449 4.640 -0.006 0.000 0.228 140 D C -0.026 175.462 176.300 -1.354 0.000 1.147 140 D CA 0.999 54.164 54.000 -1.391 0.000 0.757 140 D CB -1.690 38.866 40.800 -0.407 0.000 1.091 140 D HN 0.461 nan 8.370 nan 0.000 0.429 141 D N -0.590 118.778 120.400 -1.720 0.000 2.801 141 D HA 0.087 4.724 4.640 -0.006 0.000 0.232 141 D C 1.100 177.196 176.300 -0.340 0.000 1.128 141 D CA -0.264 53.312 54.000 -0.707 0.000 1.003 141 D CB -0.824 39.771 40.800 -0.342 0.000 1.110 141 D HN 0.179 nan 8.370 nan 0.000 0.477 142 F N 0.069 119.962 119.950 -0.094 0.000 2.269 142 F HA -0.119 4.404 4.527 -0.006 0.000 0.301 142 F C 2.380 178.235 175.800 0.092 0.000 1.082 142 F CA 0.651 58.745 58.000 0.156 0.000 1.360 142 F CB -0.011 39.034 39.000 0.074 0.000 1.041 142 F HN 0.224 nan 8.300 nan 0.000 0.512 143 Q N 0.071 119.899 119.800 0.046 0.000 2.451 143 Q HA 0.071 4.407 4.340 -0.006 0.000 0.206 143 Q C 1.115 177.107 176.000 -0.013 0.000 0.947 143 Q CA 0.343 56.088 55.803 -0.096 0.000 0.937 143 Q CB 0.004 28.395 28.738 -0.578 0.000 1.025 143 Q HN 0.525 nan 8.270 nan 0.000 0.511 144 L N 0.977 122.265 121.223 0.108 0.000 3.717 144 L HA -0.278 4.059 4.340 -0.006 0.000 0.411 144 L C 0.834 177.865 176.870 0.269 0.000 1.233 144 L CA -0.104 54.902 54.840 0.276 0.000 0.917 144 L CB -1.691 40.564 42.059 0.328 0.000 1.902 144 L HN 0.310 nan 8.230 nan 0.000 0.894 145 H N -0.184 118.990 119.070 0.175 0.000 2.387 145 H HA 0.008 4.561 4.556 -0.006 0.000 0.299 145 H C 1.772 177.188 175.328 0.146 0.000 1.090 145 H CA 1.740 57.865 56.048 0.129 0.000 1.332 145 H CB 0.086 29.896 29.762 0.081 0.000 1.386 145 H HN 0.517 nan 8.280 nan 0.000 0.516 146 N N 0.233 119.104 118.700 0.285 0.000 2.276 146 N HA -0.046 4.690 4.740 -0.006 0.000 0.212 146 N C -0.253 175.406 175.510 0.249 0.000 1.127 146 N CA -0.183 52.996 53.050 0.216 0.000 0.834 146 N CB 0.012 38.589 38.487 0.149 0.000 1.014 146 N HN 0.091 nan 8.380 nan 0.000 0.491 147 F N 2.938 122.991 119.950 0.173 0.000 2.590 147 F HA -0.034 4.489 4.527 -0.006 0.000 0.389 147 F C 0.688 176.550 175.800 0.102 0.000 1.049 147 F CA 0.062 58.152 58.000 0.151 0.000 1.199 147 F CB 0.365 39.421 39.000 0.093 0.000 1.058 147 F HN -0.057 nan 8.300 nan 0.000 0.556 148 S N 5.972 121.528 115.700 -0.239 0.000 2.565 148 S HA 0.571 5.038 4.470 -0.006 0.000 0.269 148 S C -1.319 173.150 174.600 -0.219 0.000 1.153 148 S CA -1.268 56.862 58.200 -0.117 0.000 0.835 148 S CB 1.098 64.314 63.200 0.026 0.000 1.122 148 S HN 0.642 nan 8.310 nan 0.000 0.462 149 L N 2.637 123.778 121.223 -0.136 0.000 2.319 149 L HA 0.474 4.810 4.340 -0.006 0.000 0.280 149 L C -1.713 175.153 176.870 -0.007 0.000 1.099 149 L CA -1.620 53.166 54.840 -0.090 0.000 0.828 149 L CB 0.530 42.528 42.059 -0.101 0.000 1.150 149 L HN 0.605 nan 8.230 nan 0.000 0.442 150 P HA 0.146 nan 4.420 nan 0.000 0.289 150 P C 0.199 177.444 177.300 -0.093 0.000 1.299 150 P CA -0.472 62.571 63.100 -0.094 0.000 0.766 150 P CB 0.943 32.466 31.700 -0.295 0.000 1.226 151 E N -0.392 119.737 120.200 -0.119 0.000 2.153 151 E HA -0.200 4.146 4.350 -0.006 0.000 0.194 151 E C 1.683 178.240 176.600 -0.073 0.000 0.988 151 E CA 1.200 57.548 56.400 -0.086 0.000 0.811 151 E CB -0.132 29.522 29.700 -0.076 0.000 0.746 151 E HN 0.462 nan 8.360 nan 0.000 0.466 152 E N 0.823 120.964 120.200 -0.100 0.000 2.130 152 E HA -0.215 4.131 4.350 -0.006 0.000 0.196 152 E C 1.340 177.976 176.600 0.060 0.000 0.998 152 E CA 1.812 58.202 56.400 -0.016 0.000 0.806 152 E CB -0.029 29.666 29.700 -0.008 0.000 0.738 152 E HN 0.319 nan 8.360 nan 0.000 0.459 153 D N -1.402 119.042 120.400 0.074 0.000 2.144 153 D HA -0.078 4.558 4.640 -0.006 0.000 0.207 153 D C 1.992 178.211 176.300 -0.135 0.000 0.970 153 D CA 1.813 55.850 54.000 0.061 0.000 0.853 153 D CB -0.268 40.623 40.800 0.151 0.000 1.007 153 D HN 0.253 nan 8.370 nan 0.000 0.469 154 T N -1.638 112.816 114.554 -0.167 0.000 2.951 154 T HA -0.023 4.323 4.350 -0.006 0.000 0.268 154 T C 1.764 176.380 174.700 -0.141 0.000 1.073 154 T CA 0.923 62.875 62.100 -0.247 0.000 1.134 154 T CB 0.082 68.862 68.868 -0.147 0.000 0.884 154 T HN -0.124 nan 8.240 nan 0.000 0.479 155 K N -0.308 120.043 120.400 -0.082 0.000 2.370 155 K HA 0.494 4.811 4.320 -0.006 0.000 0.194 155 K C 1.524 178.106 176.600 -0.030 0.000 1.070 155 K CA 0.200 56.459 56.287 -0.046 0.000 0.998 155 K CB 0.135 32.615 32.500 -0.034 0.000 0.911 155 K HN 0.388 nan 8.250 nan 0.000 0.533 156 L N -0.801 120.407 121.223 -0.024 0.000 2.783 156 L HA 0.253 4.589 4.340 -0.006 0.000 0.174 156 L C 1.783 178.655 176.870 0.004 0.000 1.235 156 L CA 0.012 54.852 54.840 -0.002 0.000 0.862 156 L CB -0.233 41.835 42.059 0.015 0.000 1.249 156 L HN -0.197 nan 8.230 nan 0.000 0.518 157 K N 0.674 121.092 120.400 0.030 0.000 2.002 157 K HA -0.086 4.230 4.320 -0.006 0.000 0.209 157 K C 2.025 178.623 176.600 -0.004 0.000 1.048 157 K CA 1.596 57.920 56.287 0.062 0.000 0.930 157 K CB -0.230 32.375 32.500 0.175 0.000 0.714 157 K HN 0.137 nan 8.250 nan 0.000 0.438 158 I N 0.881 121.394 120.570 -0.096 0.000 2.142 158 I HA -0.205 3.961 4.170 -0.006 0.000 0.240 158 I C -1.003 174.994 176.117 -0.200 0.000 1.078 158 I CA 1.164 62.309 61.300 -0.258 0.000 1.343 158 I CB -0.917 36.779 38.000 -0.508 0.000 1.046 158 I HN 0.084 nan 8.210 nan 0.000 0.405 159 P HA -0.146 nan 4.420 nan 0.000 0.218 159 P C 1.858 179.164 177.300 0.010 0.000 1.148 159 P CA 1.405 64.527 63.100 0.037 0.000 0.822 159 P CB 0.018 31.730 31.700 0.019 0.000 0.784 160 L N -1.615 119.592 121.223 -0.027 0.000 2.109 160 L HA -0.096 4.241 4.340 -0.006 0.000 0.207 160 L C 2.365 179.181 176.870 -0.091 0.000 1.086 160 L CA 1.100 55.920 54.840 -0.034 0.000 0.760 160 L CB -0.653 41.400 42.059 -0.010 0.000 0.910 160 L HN -0.078 nan 8.230 nan 0.000 0.437 161 I N -1.005 119.492 120.570 -0.120 0.000 2.226 161 I HA -0.312 3.855 4.170 -0.006 0.000 0.245 161 I C 2.643 178.648 176.117 -0.186 0.000 1.100 161 I CA 1.040 62.228 61.300 -0.186 0.000 1.374 161 I CB -0.488 37.411 38.000 -0.167 0.000 1.057 161 I HN 0.308 nan 8.210 nan 0.000 0.413 162 H N 1.002 120.014 119.070 -0.096 0.000 2.353 162 H HA -0.100 4.452 4.556 -0.006 0.000 0.300 162 H C 2.488 177.758 175.328 -0.097 0.000 1.090 162 H CA 1.434 57.430 56.048 -0.085 0.000 1.327 162 H CB -0.229 29.497 29.762 -0.060 0.000 1.383 162 H HN 0.302 nan 8.280 nan 0.000 0.508 163 R N 0.304 120.824 120.500 0.034 0.000 2.081 163 R HA -0.053 4.284 4.340 -0.006 0.000 0.235 163 R C 2.613 178.854 176.300 -0.098 0.000 1.131 163 R CA 1.076 57.165 56.100 -0.019 0.000 0.960 163 R CB -0.266 30.028 30.300 -0.009 0.000 0.856 163 R HN 0.228 nan 8.270 nan 0.000 0.436 164 A N 1.407 124.075 122.820 -0.253 0.000 1.883 164 A HA -0.163 4.153 4.320 -0.006 0.000 0.217 164 A C 2.171 179.531 177.584 -0.374 0.000 1.186 164 A CA 1.365 53.044 52.037 -0.596 0.000 0.624 164 A CB -0.659 17.535 19.000 -1.343 0.000 0.822 164 A HN 0.189 nan 8.150 nan 0.000 0.444 165 L N -1.028 120.055 121.223 -0.233 0.000 2.141 165 L HA -0.199 4.137 4.340 -0.006 0.000 0.209 165 L C 2.815 179.668 176.870 -0.028 0.000 1.094 165 L CA 1.702 56.484 54.840 -0.096 0.000 0.763 165 L CB -0.644 41.385 42.059 -0.050 0.000 0.908 165 L HN 0.561 nan 8.230 nan 0.000 0.437 166 Q N 0.956 120.744 119.800 -0.021 0.000 2.167 166 Q HA -0.143 4.193 4.340 -0.006 0.000 0.202 166 Q C 2.063 178.076 176.000 0.021 0.000 0.970 166 Q CA 1.579 57.384 55.803 0.003 0.000 0.855 166 Q CB -0.213 28.526 28.738 0.002 0.000 0.911 166 Q HN 0.489 nan 8.270 nan 0.000 0.438 167 L N 0.014 121.254 121.223 0.028 0.000 2.240 167 L HA 0.214 4.550 4.340 -0.006 0.000 0.211 167 L C 0.757 177.692 176.870 0.108 0.000 1.106 167 L CA 0.135 55.020 54.840 0.075 0.000 0.793 167 L CB -0.396 41.731 42.059 0.112 0.000 0.927 167 L HN 0.166 nan 8.230 nan 0.000 0.446 168 A N -0.410 122.476 122.820 0.110 0.000 2.409 168 A HA 0.155 4.471 4.320 -0.006 0.000 0.262 168 A C 0.816 178.452 177.584 0.086 0.000 1.113 168 A CA -0.415 51.707 52.037 0.141 0.000 0.790 168 A CB 0.701 19.805 19.000 0.173 0.000 1.046 168 A HN 0.138 nan 8.150 nan 0.000 0.496 169 Q N 1.397 121.245 119.800 0.080 0.000 2.033 169 Q HA -0.042 4.294 4.340 -0.006 0.000 0.196 169 Q C 0.460 176.488 176.000 0.046 0.000 0.970 169 Q CA 1.260 57.096 55.803 0.055 0.000 0.828 169 Q CB -0.235 28.532 28.738 0.048 0.000 0.895 169 Q HN 0.809 nan 8.270 nan 0.000 0.440 170 R N 1.584 122.114 120.500 0.051 0.000 2.643 170 R HA 0.165 4.501 4.340 -0.006 0.000 0.270 170 R C -2.166 174.157 176.300 0.038 0.000 1.061 170 R CA -1.429 54.693 56.100 0.037 0.000 1.107 170 R CB -0.636 29.687 30.300 0.039 0.000 0.999 170 R HN 0.022 nan 8.270 nan 0.000 0.460 171 P HA -0.030 nan 4.420 nan 0.000 0.264 171 P C -0.778 176.525 177.300 0.005 0.000 1.193 171 P CA 0.089 63.191 63.100 0.005 0.000 0.763 171 P CB 0.557 32.249 31.700 -0.014 0.000 0.810 172 V N 3.038 122.959 119.914 0.012 0.000 2.472 172 V HA 0.360 4.477 4.120 -0.006 0.000 0.290 172 V C 0.375 176.457 176.094 -0.020 0.000 1.037 172 V CA -0.375 61.939 62.300 0.023 0.000 0.908 172 V CB 1.623 33.477 31.823 0.052 0.000 0.985 172 V HN 0.647 nan 8.190 nan 0.000 0.454 173 S N 5.752 121.428 115.700 -0.040 0.000 2.429 173 S HA 0.723 5.189 4.470 -0.006 0.000 0.302 173 S C -0.802 173.844 174.600 0.077 0.000 1.115 173 S CA -0.720 57.458 58.200 -0.038 0.000 1.095 173 S CB 0.698 63.708 63.200 -0.316 0.000 0.987 173 S HN 0.499 nan 8.310 nan 0.000 0.474 174 L N 3.471 124.739 121.223 0.074 0.000 2.289 174 L HA 0.598 4.935 4.340 -0.006 0.000 0.285 174 L C -0.631 176.457 176.870 0.363 0.000 1.049 174 L CA -1.006 53.838 54.840 0.007 0.000 0.804 174 L CB 1.324 43.002 42.059 -0.635 0.000 1.195 174 L HN 0.604 nan 8.230 nan 0.000 0.428 175 L N 3.503 125.017 121.223 0.485 0.000 2.349 175 L HA 0.813 5.149 4.340 -0.006 0.000 0.278 175 L C -0.418 176.729 176.870 0.462 0.000 0.996 175 L CA -0.139 54.980 54.840 0.466 0.000 0.825 175 L CB 1.502 43.791 42.059 0.384 0.000 1.243 175 L HN 0.664 nan 8.230 nan 0.000 0.412 176 A N 3.220 126.204 122.820 0.273 0.000 2.340 176 A HA 0.934 5.250 4.320 -0.006 0.000 0.331 176 A C -0.717 176.847 177.584 -0.032 0.000 1.140 176 A CA -0.466 51.594 52.037 0.038 0.000 0.801 176 A CB 1.250 19.982 19.000 -0.446 0.000 1.234 176 A HN 0.697 nan 8.150 nan 0.000 0.469 177 S N 2.274 117.979 115.700 0.008 0.000 2.572 177 S HA 0.690 5.156 4.470 -0.006 0.000 0.274 177 S C -3.087 171.571 174.600 0.097 0.000 1.150 177 S CA -0.811 57.400 58.200 0.017 0.000 0.944 177 S CB 2.279 65.489 63.200 0.018 0.000 1.071 177 S HN 0.631 nan 8.310 nan 0.000 0.479 178 P HA 0.323 nan 4.420 nan 0.000 0.290 178 P C 0.070 177.526 177.300 0.261 0.000 1.275 178 P CA -0.668 62.523 63.100 0.151 0.000 0.841 178 P CB 1.128 32.865 31.700 0.062 0.000 1.042 179 W N 0.594 121.907 121.300 0.023 0.000 2.678 179 W HA 0.051 4.708 4.660 -0.006 0.000 0.282 179 W C 0.733 177.236 176.519 -0.026 0.000 1.137 179 W CA 0.655 58.031 57.345 0.053 0.000 1.515 179 W CB 0.209 29.745 29.460 0.127 0.000 1.101 179 W HN 0.233 nan 8.180 nan 0.000 0.564 180 T N 0.283 114.915 114.554 0.130 0.000 2.907 180 T HA 0.320 4.666 4.350 -0.006 0.000 0.292 180 T C -0.041 174.414 174.700 -0.407 0.000 1.043 180 T CA -0.436 61.568 62.100 -0.160 0.000 1.003 180 T CB 1.503 70.285 68.868 -0.144 0.000 1.084 180 T HN -0.042 nan 8.240 nan 0.000 0.483 181 S N 3.867 119.012 115.700 -0.926 0.000 2.614 181 S HA 0.551 5.017 4.470 -0.006 0.000 0.265 181 S C -2.663 171.477 174.600 -0.766 0.000 1.303 181 S CA -1.103 56.265 58.200 -1.387 0.000 1.000 181 S CB 0.116 62.114 63.200 -2.005 0.000 0.935 181 S HN 0.533 nan 8.310 nan 0.000 0.551 182 P HA -0.005 nan 4.420 nan 0.000 0.264 182 P C 1.170 178.053 177.300 -0.696 0.000 1.173 182 P CA 0.406 63.123 63.100 -0.638 0.000 0.761 182 P CB 0.224 31.346 31.700 -0.962 0.000 0.794 183 T N -0.706 113.622 114.554 -0.377 0.000 2.962 183 T HA -0.130 4.216 4.350 -0.006 0.000 0.270 183 T C 1.302 175.891 174.700 -0.185 0.000 1.088 183 T CA 0.615 62.570 62.100 -0.242 0.000 1.127 183 T CB -0.696 68.125 68.868 -0.079 0.000 0.883 183 T HN 0.575 nan 8.240 nan 0.000 0.493 184 W N 1.122 122.363 121.300 -0.098 0.000 2.937 184 W HA 0.310 4.966 4.660 -0.006 0.000 0.245 184 W C 0.847 177.359 176.519 -0.011 0.000 1.306 184 W CA -0.399 56.910 57.345 -0.059 0.000 1.470 184 W CB -0.866 28.547 29.460 -0.077 0.000 1.132 184 W HN 0.252 nan 8.180 nan 0.000 0.675 185 L N 0.925 121.859 121.223 -0.480 0.000 2.591 185 L HA 0.157 4.493 4.340 -0.006 0.000 0.228 185 L C 0.614 177.271 176.870 -0.356 0.000 1.133 185 L CA 0.781 55.428 54.840 -0.322 0.000 0.880 185 L CB -0.352 41.343 42.059 -0.607 0.000 1.033 185 L HN -0.248 nan 8.230 nan 0.000 0.450 186 K N -0.634 119.564 120.400 -0.336 0.000 2.207 186 K HA 0.226 4.542 4.320 -0.006 0.000 0.255 186 K C 1.206 177.655 176.600 -0.251 0.000 0.941 186 K CA -0.075 56.007 56.287 -0.341 0.000 0.825 186 K CB 1.829 34.125 32.500 -0.340 0.000 1.119 186 K HN -0.079 nan 8.250 nan 0.000 0.430 187 T N -1.395 113.005 114.554 -0.256 0.000 2.803 187 T HA -0.191 4.155 4.350 -0.006 0.000 0.269 187 T C 1.171 175.788 174.700 -0.138 0.000 1.052 187 T CA 1.637 63.620 62.100 -0.194 0.000 1.136 187 T CB -0.244 68.516 68.868 -0.180 0.000 0.864 187 T HN 0.682 nan 8.240 nan 0.000 0.467 188 N N 1.117 119.733 118.700 -0.139 0.000 2.236 188 N HA 0.176 4.913 4.740 -0.006 0.000 0.196 188 N C 1.502 176.965 175.510 -0.078 0.000 1.114 188 N CA 0.563 53.555 53.050 -0.098 0.000 0.859 188 N CB -0.422 38.008 38.487 -0.096 0.000 0.982 188 N HN 0.625 nan 8.380 nan 0.000 0.493 189 G N -0.024 108.721 108.800 -0.090 0.000 2.283 189 G HA2 -0.083 3.874 3.960 -0.006 0.000 0.280 189 G HA3 -0.083 3.874 3.960 -0.006 0.000 0.280 189 G C 0.056 174.925 174.900 -0.051 0.000 1.029 189 G CA 0.615 45.680 45.100 -0.057 0.000 0.840 189 G HN 0.909 nan 8.290 nan 0.000 0.505 190 A N -1.738 121.035 122.820 -0.077 0.000 2.539 190 A HA 0.864 5.181 4.320 -0.006 0.000 0.296 190 A C 1.174 178.712 177.584 -0.077 0.000 1.073 190 A CA 0.295 52.300 52.037 -0.054 0.000 0.700 190 A CB 1.135 20.120 19.000 -0.026 0.000 1.296 190 A HN 1.490 nan 8.150 nan 0.000 0.405 191 V N -0.743 119.140 119.914 -0.052 0.000 2.626 191 V HA 0.022 4.138 4.120 -0.006 0.000 0.252 191 V C 0.678 176.784 176.094 0.020 0.000 1.067 191 V CA 1.912 64.180 62.300 -0.052 0.000 1.081 191 V CB -1.550 30.240 31.823 -0.056 0.000 0.686 191 V HN 0.946 nan 8.190 nan 0.000 0.468 192 N N 0.240 118.979 118.700 0.065 0.000 3.184 192 N HA 0.669 5.406 4.740 -0.006 0.000 0.353 192 N C 0.427 175.958 175.510 0.036 0.000 1.441 192 N CA 0.164 53.278 53.050 0.106 0.000 0.723 192 N CB 0.554 39.158 38.487 0.195 0.000 1.547 192 N HN 0.939 nan 8.380 nan 0.000 0.624 193 G N -0.575 108.254 108.800 0.049 0.000 2.828 193 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.463 193 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.463 193 G C -0.925 173.959 174.900 -0.028 0.000 1.394 193 G CA -0.141 44.965 45.100 0.009 0.000 0.862 193 G HN 0.875 nan 8.290 nan 0.000 0.540 194 K N 0.474 120.845 120.400 -0.048 0.000 2.349 194 K HA 0.569 4.886 4.320 -0.006 0.000 0.288 194 K C 0.498 177.029 176.600 -0.114 0.000 1.058 194 K CA 0.418 56.655 56.287 -0.083 0.000 0.953 194 K CB 0.087 32.547 32.500 -0.068 0.000 0.997 194 K HN 1.831 nan 8.250 nan 0.000 0.477 195 G N 1.735 110.439 108.800 -0.160 0.000 2.473 195 G HA2 0.264 4.220 3.960 -0.006 0.000 0.298 195 G HA3 0.264 4.220 3.960 -0.006 0.000 0.298 195 G C -1.347 173.383 174.900 -0.284 0.000 1.575 195 G CA -0.568 44.414 45.100 -0.197 0.000 0.846 195 G HN 0.654 nan 8.290 nan 0.000 0.585 196 S N 0.244 115.757 115.700 -0.312 0.000 2.823 196 S HA 0.814 5.280 4.470 -0.006 0.000 0.316 196 S C 0.043 174.358 174.600 -0.473 0.000 1.116 196 S CA -0.976 56.949 58.200 -0.459 0.000 0.911 196 S CB 1.056 64.051 63.200 -0.342 0.000 1.276 196 S HN 0.776 nan 8.310 nan 0.000 0.565 197 L N 1.595 122.456 121.223 -0.603 0.000 2.490 197 L HA 0.208 4.544 4.340 -0.006 0.000 0.274 197 L C 0.602 177.269 176.870 -0.338 0.000 1.201 197 L CA -0.151 54.347 54.840 -0.570 0.000 0.869 197 L CB 0.177 41.722 42.059 -0.856 0.000 1.123 197 L HN 0.685 nan 8.230 nan 0.000 0.484 198 K N 1.941 122.084 120.400 -0.430 0.000 2.230 198 K HA 0.388 4.705 4.320 -0.006 0.000 0.253 198 K C 0.789 177.248 176.600 -0.235 0.000 1.008 198 K CA 0.445 56.434 56.287 -0.497 0.000 0.910 198 K CB 0.280 32.151 32.500 -1.049 0.000 0.994 198 K HN 0.811 nan 8.250 nan 0.000 0.495 199 G N 0.318 109.044 108.800 -0.123 0.000 2.539 199 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.256 199 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.256 199 G C -1.086 173.895 174.900 0.134 0.000 1.233 199 G CA -0.470 44.704 45.100 0.124 0.000 0.936 199 G HN 0.465 nan 8.290 nan 0.000 0.571 200 Q N -0.055 119.791 119.800 0.076 0.000 2.389 200 Q HA 0.510 4.846 4.340 -0.006 0.000 0.277 200 Q C -2.725 172.952 176.000 -0.539 0.000 1.082 200 Q CA -1.674 54.010 55.803 -0.197 0.000 0.810 200 Q CB 2.040 30.710 28.738 -0.112 0.000 1.374 200 Q HN 0.371 nan 8.270 nan 0.000 0.422 201 P HA -0.029 nan 4.420 nan 0.000 0.264 201 P C 0.743 177.945 177.300 -0.163 0.000 1.179 201 P CA 1.755 64.548 63.100 -0.513 0.000 0.763 201 P CB 0.345 31.978 31.700 -0.112 0.000 0.806 202 G N 1.589 110.388 108.800 -0.002 0.000 2.308 202 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.221 202 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.221 202 G C 0.160 175.110 174.900 0.084 0.000 1.032 202 G CA 0.309 45.432 45.100 0.037 0.000 0.623 202 G HN 0.718 nan 8.290 nan 0.000 0.506 203 D N 0.431 120.905 120.400 0.123 0.000 2.433 203 D HA 0.452 5.089 4.640 -0.006 0.000 0.255 203 D C 1.844 178.256 176.300 0.186 0.000 1.226 203 D CA -0.334 53.757 54.000 0.153 0.000 1.015 203 D CB 0.296 41.211 40.800 0.192 0.000 1.091 203 D HN 0.300 nan 8.370 nan 0.000 0.527 204 I N -0.600 119.993 120.570 0.039 0.000 2.264 204 I HA -0.337 3.830 4.170 -0.006 0.000 0.248 204 I C 1.589 177.744 176.117 0.064 0.000 1.111 204 I CA 1.317 62.569 61.300 -0.081 0.000 1.382 204 I CB -0.075 37.666 38.000 -0.432 0.000 1.060 204 I HN 0.341 nan 8.210 nan 0.000 0.418 205 Y N -0.010 120.461 120.300 0.285 0.000 2.163 205 Y HA -0.279 4.267 4.550 -0.006 0.000 0.288 205 Y C 2.571 178.632 175.900 0.267 0.000 1.136 205 Y CA 2.009 60.296 58.100 0.312 0.000 1.147 205 Y CB -0.781 37.790 38.460 0.185 0.000 0.987 205 Y HN 0.252 nan 8.280 nan 0.000 0.509 206 H N -0.763 118.564 119.070 0.429 0.000 2.389 206 H HA -0.131 4.421 4.556 -0.006 0.000 0.299 206 H C 2.112 177.731 175.328 0.486 0.000 1.081 206 H CA 1.508 57.844 56.048 0.480 0.000 1.345 206 H CB -0.081 29.962 29.762 0.468 0.000 1.393 206 H HN 0.227 nan 8.280 nan 0.000 0.520 207 Q N -0.123 119.940 119.800 0.439 0.000 2.084 207 Q HA -0.097 4.240 4.340 -0.006 0.000 0.202 207 Q C 2.248 178.444 176.000 0.327 0.000 0.978 207 Q CA 1.647 57.630 55.803 0.300 0.000 0.844 207 Q CB -0.483 28.367 28.738 0.187 0.000 0.898 207 Q HN 0.479 nan 8.270 nan 0.000 0.426 208 T N 0.722 115.506 114.554 0.383 0.000 2.746 208 T HA -0.163 4.183 4.350 -0.006 0.000 0.267 208 T C 1.243 176.241 174.700 0.497 0.000 1.039 208 T CA 0.971 63.330 62.100 0.432 0.000 1.142 208 T CB -0.385 68.805 68.868 0.537 0.000 0.866 208 T HN 0.498 nan 8.240 nan 0.000 0.444 209 W N 1.709 123.170 121.300 0.267 0.000 2.335 209 W HA -0.178 4.478 4.660 -0.006 0.000 0.311 209 W C 2.578 179.403 176.519 0.510 0.000 1.213 209 W CA 0.995 58.500 57.345 0.265 0.000 1.274 209 W CB -0.281 29.228 29.460 0.082 0.000 1.148 209 W HN 0.292 nan 8.180 nan 0.000 0.498 210 A N 0.939 124.003 122.820 0.407 0.000 1.940 210 A HA -0.223 4.093 4.320 -0.006 0.000 0.219 210 A C 1.963 179.632 177.584 0.143 0.000 1.176 210 A CA 1.788 53.901 52.037 0.126 0.000 0.631 210 A CB -0.910 18.076 19.000 -0.023 0.000 0.814 210 A HN 0.384 nan 8.150 nan 0.000 0.446 211 R N -2.496 118.122 120.500 0.198 0.000 2.148 211 R HA -0.080 4.257 4.340 -0.006 0.000 0.223 211 R C 2.016 178.404 176.300 0.146 0.000 1.088 211 R CA 1.244 57.431 56.100 0.145 0.000 0.985 211 R CB -0.382 30.010 30.300 0.152 0.000 0.880 211 R HN 0.758 nan 8.270 nan 0.000 0.451 212 Y N 0.310 120.667 120.300 0.096 0.000 2.181 212 Y HA -0.274 4.272 4.550 -0.006 0.000 0.288 212 Y C 1.652 177.512 175.900 -0.066 0.000 1.146 212 Y CA 1.507 59.643 58.100 0.060 0.000 1.164 212 Y CB -0.162 38.426 38.460 0.214 0.000 0.982 212 Y HN -0.104 nan 8.280 nan 0.000 0.515 213 F N -0.628 119.301 119.950 -0.035 0.000 2.091 213 F HA -0.298 4.226 4.527 -0.006 0.000 0.299 213 F C 2.384 178.131 175.800 -0.088 0.000 1.103 213 F CA 1.837 59.769 58.000 -0.113 0.000 1.228 213 F CB -1.141 37.724 39.000 -0.225 0.000 0.984 213 F HN -0.114 nan 8.300 nan 0.000 0.477 214 V N -0.060 119.916 119.914 0.104 0.000 2.287 214 V HA -0.293 3.823 4.120 -0.006 0.000 0.248 214 V C 2.465 178.493 176.094 -0.109 0.000 1.053 214 V CA 1.669 63.983 62.300 0.023 0.000 1.027 214 V CB -0.583 31.272 31.823 0.054 0.000 0.646 214 V HN 0.209 nan 8.190 nan 0.000 0.447 215 K N -0.357 119.856 120.400 -0.312 0.000 2.063 215 K HA -0.190 4.126 4.320 -0.006 0.000 0.208 215 K C 2.024 178.253 176.600 -0.618 0.000 1.048 215 K CA 1.737 57.611 56.287 -0.688 0.000 0.928 215 K CB -0.837 30.723 32.500 -1.566 0.000 0.713 215 K HN 0.535 nan 8.250 nan 0.000 0.442 216 F N 1.901 121.514 119.950 -0.562 0.000 2.069 216 F HA -0.181 4.343 4.527 -0.006 0.000 0.298 216 F C 1.998 177.698 175.800 -0.167 0.000 1.113 216 F CA 1.344 59.228 58.000 -0.194 0.000 1.214 216 F CB -0.396 38.498 39.000 -0.176 0.000 0.978 216 F HN -0.119 nan 8.300 nan 0.000 0.474 217 L N 0.047 121.082 121.223 -0.313 0.000 2.042 217 L HA -0.238 4.098 4.340 -0.006 0.000 0.210 217 L C 2.227 178.849 176.870 -0.412 0.000 1.076 217 L CA 1.502 56.019 54.840 -0.538 0.000 0.749 217 L CB -0.979 40.634 42.059 -0.743 0.000 0.893 217 L HN 0.118 nan 8.230 nan 0.000 0.432 218 D N 0.302 120.590 120.400 -0.186 0.000 2.104 218 D HA -0.180 4.456 4.640 -0.006 0.000 0.194 218 D C 2.235 178.538 176.300 0.005 0.000 0.994 218 D CA 1.654 55.688 54.000 0.057 0.000 0.830 218 D CB -0.089 40.732 40.800 0.034 0.000 0.959 218 D HN 0.329 nan 8.370 nan 0.000 0.452 219 A N -0.109 122.691 122.820 -0.033 0.000 1.898 219 A HA -0.194 4.122 4.320 -0.006 0.000 0.216 219 A C 2.104 179.721 177.584 0.055 0.000 1.181 219 A CA 1.059 53.117 52.037 0.035 0.000 0.620 219 A CB -1.029 18.044 19.000 0.121 0.000 0.819 219 A HN 0.206 nan 8.150 nan 0.000 0.442 220 Y N 0.050 120.223 120.300 -0.212 0.000 2.224 220 Y HA -0.123 4.423 4.550 -0.006 0.000 0.289 220 Y C 2.909 178.817 175.900 0.014 0.000 1.146 220 Y CA 0.776 58.811 58.100 -0.108 0.000 1.182 220 Y CB -0.615 37.730 38.460 -0.193 0.000 0.983 220 Y HN 0.335 nan 8.280 nan 0.000 0.524 221 A N -0.020 122.868 122.820 0.113 0.000 1.933 221 A HA -0.227 4.090 4.320 -0.006 0.000 0.218 221 A C 2.044 179.654 177.584 0.042 0.000 1.175 221 A CA 1.794 53.896 52.037 0.109 0.000 0.628 221 A CB -0.663 18.453 19.000 0.192 0.000 0.814 221 A HN 0.526 nan 8.150 nan 0.000 0.444 222 E N -0.754 119.435 120.200 -0.018 0.000 2.171 222 E HA -0.192 4.155 4.350 -0.006 0.000 0.197 222 E C 0.994 177.442 176.600 -0.254 0.000 0.997 222 E CA 1.238 57.553 56.400 -0.142 0.000 0.810 222 E CB -0.193 29.387 29.700 -0.200 0.000 0.738 222 E HN 0.718 nan 8.360 nan 0.000 0.467 223 H N -0.062 118.978 119.070 -0.050 0.000 2.519 223 H HA 0.192 4.744 4.556 -0.006 0.000 0.289 223 H C -0.059 175.321 175.328 0.087 0.000 1.040 223 H CA 0.236 56.273 56.048 -0.018 0.000 1.165 223 H CB 0.276 29.950 29.762 -0.147 0.000 1.462 223 H HN 0.044 nan 8.280 nan 0.000 0.555 224 K N 0.445 120.920 120.400 0.125 0.000 3.129 224 K HA -0.166 4.151 4.320 -0.006 0.000 0.273 224 K C -0.666 176.034 176.600 0.167 0.000 1.123 224 K CA 0.252 56.621 56.287 0.137 0.000 0.800 224 K CB -1.448 31.117 32.500 0.108 0.000 1.238 224 K HN 0.260 nan 8.250 nan 0.000 0.492 225 L N 1.211 122.499 121.223 0.109 0.000 2.341 225 L HA 0.364 4.700 4.340 -0.006 0.000 0.278 225 L C 0.180 177.079 176.870 0.048 0.000 1.005 225 L CA -0.995 53.863 54.840 0.030 0.000 0.818 225 L CB 1.568 43.621 42.059 -0.011 0.000 1.259 225 L HN 0.008 nan 8.230 nan 0.000 0.418 226 Q N 2.348 122.127 119.800 -0.034 0.000 2.348 226 Q HA 0.550 4.886 4.340 -0.006 0.000 0.271 226 Q C -1.197 174.731 176.000 -0.120 0.000 1.067 226 Q CA -0.569 55.252 55.803 0.030 0.000 0.839 226 Q CB 2.817 31.594 28.738 0.065 0.000 1.354 226 Q HN 0.306 nan 8.270 nan 0.000 0.447 227 F N 0.302 120.280 119.950 0.046 0.000 2.422 227 F HA 0.210 4.733 4.527 -0.006 0.000 0.333 227 F C 0.925 176.785 175.800 0.100 0.000 1.095 227 F CA -0.703 57.340 58.000 0.071 0.000 1.038 227 F CB 1.044 40.061 39.000 0.027 0.000 1.156 227 F HN 0.716 nan 8.300 nan 0.000 0.483 228 W N 3.622 124.973 121.300 0.086 0.000 2.441 228 W HA 0.442 5.098 4.660 -0.006 0.000 0.302 228 W C -0.193 176.336 176.519 0.018 0.000 1.191 228 W CA 1.088 58.442 57.345 0.015 0.000 1.327 228 W CB -0.076 29.359 29.460 -0.042 0.000 1.128 228 W HN 0.437 nan 8.180 nan 0.000 0.522 229 A N 0.213 122.775 122.820 -0.431 0.000 2.594 229 A HA 0.631 4.947 4.320 -0.006 0.000 0.291 229 A C -1.247 176.196 177.584 -0.236 0.000 1.105 229 A CA -0.212 51.409 52.037 -0.693 0.000 0.694 229 A CB 1.013 19.098 19.000 -1.525 0.000 1.291 229 A HN 0.545 nan 8.150 nan 0.000 0.410 230 V N -1.403 118.371 119.914 -0.234 0.000 2.914 230 V HA 0.926 5.042 4.120 -0.006 0.000 0.314 230 V C -0.003 176.028 176.094 -0.104 0.000 1.084 230 V CA 0.016 62.255 62.300 -0.101 0.000 0.963 230 V CB 1.302 33.136 31.823 0.018 0.000 1.025 230 V HN 1.547 nan 8.190 nan 0.000 0.432 231 T N 0.363 114.898 114.554 -0.032 0.000 2.928 231 T HA 0.687 5.034 4.350 -0.006 0.000 0.284 231 T C 1.236 175.962 174.700 0.043 0.000 1.008 231 T CA 0.008 62.084 62.100 -0.040 0.000 1.057 231 T CB 1.600 70.434 68.868 -0.057 0.000 1.018 231 T HN 1.621 nan 8.240 nan 0.000 0.493 232 A N 0.808 123.600 122.820 -0.046 0.000 2.076 232 A HA 0.201 4.517 4.320 -0.006 0.000 0.220 232 A C 0.872 178.493 177.584 0.062 0.000 1.160 232 A CA 1.587 53.598 52.037 -0.043 0.000 0.653 232 A CB -0.852 18.062 19.000 -0.144 0.000 0.801 232 A HN 1.068 nan 8.150 nan 0.000 0.455 233 E N -2.089 118.100 120.200 -0.019 0.000 3.260 233 E HA 0.130 4.477 4.350 -0.006 0.000 0.328 233 E C -1.281 175.176 176.600 -0.238 0.000 1.112 233 E CA -0.276 56.096 56.400 -0.047 0.000 0.898 233 E CB -0.379 29.263 29.700 -0.097 0.000 1.191 233 E HN 0.223 nan 8.360 nan 0.000 0.480 234 N N 3.030 121.487 118.700 -0.405 0.000 2.497 234 N HA 0.167 4.904 4.740 -0.006 0.000 0.268 234 N C -0.759 174.414 175.510 -0.562 0.000 1.171 234 N CA 0.612 53.250 53.050 -0.686 0.000 0.948 234 N CB 0.441 37.984 38.487 -1.573 0.000 1.069 234 N HN 0.564 nan 8.380 nan 0.000 0.460 235 E N 1.542 121.404 120.200 -0.564 0.000 2.197 235 E HA -0.184 4.162 4.350 -0.006 0.000 0.184 235 E C -1.720 174.647 176.600 -0.388 0.000 1.439 235 E CA 0.098 56.198 56.400 -0.501 0.000 0.688 235 E CB -0.616 28.847 29.700 -0.396 0.000 1.090 235 E HN 0.690 nan 8.360 nan 0.000 0.341 236 P HA -0.211 nan 4.420 nan 0.000 0.222 236 P C 1.385 178.645 177.300 -0.067 0.000 1.147 236 P CA 1.613 64.672 63.100 -0.069 0.000 0.790 236 P CB 0.113 31.883 31.700 0.117 0.000 0.780 237 S N -0.099 115.488 115.700 -0.189 0.000 2.447 237 S HA -0.004 4.462 4.470 -0.006 0.000 0.233 237 S C 2.203 176.655 174.600 -0.247 0.000 1.006 237 S CA 0.845 58.974 58.200 -0.118 0.000 0.957 237 S CB -1.186 61.921 63.200 -0.154 0.000 0.773 237 S HN 0.127 nan 8.310 nan 0.000 0.507 238 A N 2.002 124.558 122.820 -0.440 0.000 1.933 238 A HA 0.218 4.535 4.320 -0.006 0.000 0.218 238 A C 2.297 179.435 177.584 -0.744 0.000 1.175 238 A CA 1.358 52.891 52.037 -0.839 0.000 0.628 238 A CB -1.594 16.564 19.000 -1.403 0.000 0.814 238 A HN 0.662 nan 8.150 nan 0.000 0.444 239 G N -0.736 107.782 108.800 -0.470 0.000 2.776 239 G HA2 0.121 4.077 3.960 -0.006 0.000 0.209 239 G HA3 0.121 4.077 3.960 -0.006 0.000 0.209 239 G C 1.137 175.909 174.900 -0.212 0.000 1.145 239 G CA 0.528 45.437 45.100 -0.318 0.000 0.791 239 G HN 0.459 nan 8.290 nan 0.000 0.530 240 L N -0.277 120.840 121.223 -0.177 0.000 2.567 240 L HA 0.341 4.677 4.340 -0.006 0.000 0.225 240 L C 0.378 177.195 176.870 -0.088 0.000 1.119 240 L CA -0.020 54.759 54.840 -0.102 0.000 0.871 240 L CB -0.015 42.017 42.059 -0.044 0.000 1.036 240 L HN 0.084 nan 8.230 nan 0.000 0.459 241 L N -0.206 120.954 121.223 -0.105 0.000 2.282 241 L HA 0.307 4.643 4.340 -0.006 0.000 0.288 241 L C 0.419 177.281 176.870 -0.014 0.000 1.033 241 L CA -0.402 54.411 54.840 -0.044 0.000 0.807 241 L CB 1.477 43.531 42.059 -0.008 0.000 1.209 241 L HN -0.066 nan 8.230 nan 0.000 0.423 242 S N 2.017 117.704 115.700 -0.022 0.000 2.563 242 S HA 0.145 4.611 4.470 -0.006 0.000 0.294 242 S C 1.239 175.830 174.600 -0.015 0.000 1.279 242 S CA 0.582 58.769 58.200 -0.022 0.000 1.069 242 S CB 0.615 63.798 63.200 -0.028 0.000 0.828 242 S HN 1.081 nan 8.310 nan 0.000 0.497 243 G N 1.843 110.631 108.800 -0.019 0.000 2.187 243 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.261 243 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.261 243 G C -0.011 174.852 174.900 -0.061 0.000 1.000 243 G CA 0.287 45.364 45.100 -0.038 0.000 0.718 243 G HN 0.817 nan 8.290 nan 0.000 0.519 244 Y N 1.666 121.878 120.300 -0.147 0.000 2.865 244 Y HA 0.204 4.751 4.550 -0.006 0.000 0.338 244 Y C -0.090 175.677 175.900 -0.222 0.000 1.269 244 Y CA -0.293 57.675 58.100 -0.220 0.000 1.585 244 Y CB 0.924 39.227 38.460 -0.262 0.000 1.224 244 Y HN 0.121 nan 8.280 nan 0.000 0.554 245 P HA -0.058 nan 4.420 nan 0.000 0.227 245 P C -0.486 176.680 177.300 -0.224 0.000 1.161 245 P CA 0.985 63.837 63.100 -0.413 0.000 0.788 245 P CB 0.052 31.500 31.700 -0.420 0.000 0.822 246 F N -2.127 117.707 119.950 -0.195 0.000 2.740 246 F HA 0.697 5.220 4.527 -0.006 0.000 0.357 246 F C -0.332 175.706 175.800 0.397 0.000 1.141 246 F CA -2.091 55.997 58.000 0.147 0.000 1.044 246 F CB -0.409 38.585 39.000 -0.011 0.000 1.430 246 F HN -0.474 nan 8.300 nan 0.000 0.518 247 Q N 1.140 121.413 119.800 0.789 0.000 2.320 247 Q HA 0.376 4.713 4.340 -0.006 0.000 0.311 247 Q C -0.332 175.925 176.000 0.429 0.000 1.083 247 Q CA 0.595 56.690 55.803 0.487 0.000 1.001 247 Q CB 0.068 29.040 28.738 0.390 0.000 1.074 247 Q HN 0.853 nan 8.270 nan 0.000 0.379 248 C N 0.575 119.962 119.300 0.145 0.000 3.332 248 C HA 0.893 5.349 4.460 -0.006 0.000 0.329 248 C C -1.628 173.275 174.990 -0.145 0.000 1.434 248 C CA -1.258 57.736 59.018 -0.039 0.000 1.314 248 C CB 0.891 28.484 27.740 -0.246 0.000 1.664 248 C HN 0.780 nan 8.230 nan 0.000 0.457 249 L N 1.615 122.718 121.223 -0.199 0.000 2.580 249 L HA 0.712 5.049 4.340 -0.006 0.000 0.266 249 L C 0.139 176.852 176.870 -0.263 0.000 0.955 249 L CA 0.363 55.029 54.840 -0.290 0.000 0.886 249 L CB 1.324 43.192 42.059 -0.320 0.000 1.263 249 L HN 1.373 nan 8.230 nan 0.000 0.406 250 G N 3.405 111.987 108.800 -0.364 0.000 2.403 250 G HA2 0.486 4.443 3.960 -0.006 0.000 0.259 250 G HA3 0.486 4.443 3.960 -0.006 0.000 0.259 250 G C -1.191 173.452 174.900 -0.429 0.000 1.244 250 G CA 0.013 44.952 45.100 -0.268 0.000 0.849 250 G HN 0.402 nan 8.290 nan 0.000 0.532 251 F N 0.540 120.457 119.950 -0.054 0.000 2.573 251 F HA 0.331 4.854 4.527 -0.006 0.000 0.316 251 F C 0.894 176.778 175.800 0.140 0.000 1.148 251 F CA -0.796 57.200 58.000 -0.006 0.000 0.940 251 F CB 2.169 41.162 39.000 -0.011 0.000 1.214 251 F HN 0.670 nan 8.300 nan 0.000 0.448 252 T N 0.224 114.909 114.554 0.219 0.000 2.802 252 T HA 0.178 4.524 4.350 -0.006 0.000 0.305 252 T C -1.858 172.597 174.700 -0.409 0.000 1.053 252 T CA -1.387 60.711 62.100 -0.003 0.000 1.058 252 T CB 0.984 69.838 68.868 -0.024 0.000 0.988 252 T HN 0.314 nan 8.240 nan 0.000 0.539 253 P HA -0.067 nan 4.420 nan 0.000 0.218 253 P C 1.110 178.063 177.300 -0.578 0.000 1.148 253 P CA 1.108 63.305 63.100 -1.506 0.000 0.822 253 P CB 0.072 30.799 31.700 -1.622 0.000 0.784 254 E N -1.336 118.666 120.200 -0.331 0.000 2.072 254 E HA -0.191 4.156 4.350 -0.006 0.000 0.191 254 E C 2.213 178.828 176.600 0.025 0.000 0.985 254 E CA 1.009 57.327 56.400 -0.136 0.000 0.801 254 E CB -1.027 28.612 29.700 -0.102 0.000 0.750 254 E HN 0.478 nan 8.360 nan 0.000 0.452 255 H N -0.030 119.028 119.070 -0.019 0.000 2.353 255 H HA -0.148 4.404 4.556 -0.006 0.000 0.300 255 H C 2.272 177.776 175.328 0.294 0.000 1.090 255 H CA 1.427 57.570 56.048 0.159 0.000 1.327 255 H CB 0.268 30.146 29.762 0.194 0.000 1.383 255 H HN 0.140 nan 8.280 nan 0.000 0.508 256 Q N 0.770 120.727 119.800 0.261 0.000 2.061 256 Q HA -0.220 4.116 4.340 -0.006 0.000 0.204 256 Q C 2.567 178.616 176.000 0.081 0.000 0.984 256 Q CA 1.746 57.600 55.803 0.084 0.000 0.846 256 Q CB -0.100 28.652 28.738 0.024 0.000 0.902 256 Q HN 0.354 nan 8.270 nan 0.000 0.421 257 R N -0.045 120.457 120.500 0.003 0.000 2.096 257 R HA -0.205 4.131 4.340 -0.006 0.000 0.240 257 R C 1.298 177.623 176.300 0.043 0.000 1.139 257 R CA 2.135 58.225 56.100 -0.017 0.000 0.952 257 R CB -0.231 30.027 30.300 -0.070 0.000 0.854 257 R HN 0.394 nan 8.270 nan 0.000 0.436 258 D N -0.375 120.091 120.400 0.110 0.000 2.162 258 D HA -0.126 4.511 4.640 -0.006 0.000 0.203 258 D C 1.573 177.987 176.300 0.190 0.000 0.967 258 D CA 0.737 54.807 54.000 0.116 0.000 0.840 258 D CB -0.368 40.488 40.800 0.095 0.000 0.972 258 D HN 0.190 nan 8.370 nan 0.000 0.482 259 F N 1.743 121.793 119.950 0.168 0.000 2.095 259 F HA -0.147 4.376 4.527 -0.006 0.000 0.298 259 F C 2.071 177.877 175.800 0.011 0.000 1.104 259 F CA 1.099 59.211 58.000 0.186 0.000 1.232 259 F CB -0.413 38.775 39.000 0.313 0.000 0.987 259 F HN -0.137 nan 8.300 nan 0.000 0.475 260 I N 0.064 120.509 120.570 -0.209 0.000 2.179 260 I HA -0.295 3.871 4.170 -0.006 0.000 0.242 260 I C 2.695 178.648 176.117 -0.272 0.000 1.088 260 I CA 1.282 62.356 61.300 -0.378 0.000 1.357 260 I CB -0.959 36.928 38.000 -0.188 0.000 1.051 260 I HN 0.232 nan 8.210 nan 0.000 0.409 261 A N 0.652 123.431 122.820 -0.068 0.000 1.877 261 A HA -0.152 4.165 4.320 -0.006 0.000 0.216 261 A C 2.371 179.939 177.584 -0.026 0.000 1.186 261 A CA 1.350 53.416 52.037 0.048 0.000 0.620 261 A CB -0.350 18.681 19.000 0.052 0.000 0.822 261 A HN 0.261 nan 8.150 nan 0.000 0.443 262 R N -0.654 119.812 120.500 -0.057 0.000 2.140 262 R HA 0.056 4.392 4.340 -0.006 0.000 0.213 262 R C 0.639 176.877 176.300 -0.103 0.000 1.059 262 R CA 1.339 57.413 56.100 -0.044 0.000 1.000 262 R CB -0.238 30.064 30.300 0.003 0.000 0.910 262 R HN 0.595 nan 8.270 nan 0.000 0.455 263 D N -0.500 119.772 120.400 -0.214 0.000 3.239 263 D HA -0.019 4.617 4.640 -0.006 0.000 0.265 263 D C 1.777 177.779 176.300 -0.497 0.000 1.442 263 D CA -0.162 53.695 54.000 -0.237 0.000 1.178 263 D CB -0.319 40.480 40.800 -0.002 0.000 1.198 263 D HN -0.092 nan 8.370 nan 0.000 0.366 264 L N 2.180 122.843 121.223 -0.933 0.000 2.017 264 L HA 0.035 4.371 4.340 -0.006 0.000 0.208 264 L C 2.196 178.605 176.870 -0.768 0.000 1.073 264 L CA 2.318 56.580 54.840 -0.964 0.000 0.745 264 L CB -1.090 40.147 42.059 -1.370 0.000 0.894 264 L HN 0.128 nan 8.230 nan 0.000 0.432 265 G N -0.336 107.913 108.800 -0.918 0.000 2.545 265 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.217 265 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.217 265 G C -0.607 173.576 174.900 -1.195 0.000 1.218 265 G CA 1.056 45.261 45.100 -1.491 0.000 0.787 265 G HN 0.368 nan 8.290 nan 0.000 0.571 266 P HA -0.041 nan 4.420 nan 0.000 0.215 266 P C 2.098 179.254 177.300 -0.240 0.000 1.153 266 P CA 1.953 64.838 63.100 -0.358 0.000 0.853 266 P CB -0.293 31.283 31.700 -0.207 0.000 0.788 267 T N -0.247 114.148 114.554 -0.264 0.000 2.708 267 T HA -0.107 4.239 4.350 -0.006 0.000 0.266 267 T C 1.800 176.416 174.700 -0.139 0.000 1.037 267 T CA 1.086 63.088 62.100 -0.164 0.000 1.146 267 T CB -0.951 67.829 68.868 -0.146 0.000 0.865 267 T HN 0.052 nan 8.240 nan 0.000 0.435 268 L N 0.614 121.712 121.223 -0.209 0.000 2.056 268 L HA -0.062 4.274 4.340 -0.006 0.000 0.207 268 L C 3.038 179.891 176.870 -0.027 0.000 1.078 268 L CA 1.097 55.868 54.840 -0.115 0.000 0.749 268 L CB -0.638 41.314 42.059 -0.179 0.000 0.901 268 L HN 0.263 nan 8.230 nan 0.000 0.433 269 A N -0.081 122.703 122.820 -0.060 0.000 1.940 269 A HA -0.259 4.058 4.320 -0.006 0.000 0.219 269 A C 1.890 179.480 177.584 0.011 0.000 1.176 269 A CA 2.133 54.189 52.037 0.031 0.000 0.631 269 A CB -0.716 18.330 19.000 0.075 0.000 0.814 269 A HN 0.469 nan 8.150 nan 0.000 0.446 270 N N -0.506 118.182 118.700 -0.019 0.000 2.461 270 N HA 0.030 4.766 4.740 -0.006 0.000 0.188 270 N C 0.433 175.943 175.510 -0.001 0.000 1.134 270 N CA 0.527 53.564 53.050 -0.021 0.000 0.878 270 N CB 0.032 38.502 38.487 -0.028 0.000 0.972 270 N HN 0.575 nan 8.380 nan 0.000 0.456 271 S N -2.161 113.560 115.700 0.034 0.000 2.747 271 S HA 0.191 4.657 4.470 -0.006 0.000 0.300 271 S C 1.465 176.094 174.600 0.049 0.000 1.121 271 S CA -0.340 57.880 58.200 0.032 0.000 0.995 271 S CB 1.134 64.373 63.200 0.065 0.000 1.113 271 S HN 0.199 nan 8.310 nan 0.000 0.547 272 T N -1.760 112.730 114.554 -0.106 0.000 3.007 272 T HA -0.038 4.308 4.350 -0.006 0.000 0.270 272 T C 0.735 175.253 174.700 -0.303 0.000 1.107 272 T CA 0.864 62.851 62.100 -0.189 0.000 1.118 272 T CB -0.737 67.927 68.868 -0.341 0.000 0.889 272 T HN 0.760 nan 8.240 nan 0.000 0.506 273 H N 1.137 120.207 119.070 0.000 0.000 2.568 273 H HA 0.185 4.738 4.556 -0.006 0.000 0.302 273 H C 1.460 176.720 175.328 -0.114 0.000 1.065 273 H CA 0.421 56.426 56.048 -0.073 0.000 1.140 273 H CB -0.469 29.281 29.762 -0.020 0.000 1.474 273 H HN 0.846 nan 8.280 nan 0.000 0.545 274 H N -0.951 118.140 119.070 0.035 0.000 2.489 274 H HA -0.044 4.509 4.556 -0.006 0.000 0.293 274 H C 1.348 176.681 175.328 0.009 0.000 1.066 274 H CA 0.858 56.913 56.048 0.012 0.000 1.305 274 H CB 0.076 29.836 29.762 -0.003 0.000 1.386 274 H HN 0.046 nan 8.280 nan 0.000 0.551 275 N N 0.869 119.360 118.700 -0.350 0.000 2.459 275 N HA -0.026 4.710 4.740 -0.006 0.000 0.181 275 N C -0.131 175.322 175.510 -0.095 0.000 1.046 275 N CA 0.373 53.323 53.050 -0.166 0.000 0.904 275 N CB 0.115 38.482 38.487 -0.201 0.000 0.964 275 N HN 0.198 nan 8.380 nan 0.000 0.444 276 V N 3.450 123.321 119.914 -0.072 0.000 2.540 276 V HA -0.019 4.097 4.120 -0.006 0.000 0.297 276 V C 0.899 176.882 176.094 -0.184 0.000 1.024 276 V CA -0.076 62.168 62.300 -0.094 0.000 1.105 276 V CB 0.363 32.169 31.823 -0.027 0.000 0.938 276 V HN 0.119 nan 8.190 nan 0.000 0.482 277 R N 3.468 123.756 120.500 -0.352 0.000 2.560 277 R HA 0.520 4.856 4.340 -0.006 0.000 0.270 277 R C -0.513 175.590 176.300 -0.328 0.000 1.074 277 R CA -0.793 55.068 56.100 -0.399 0.000 1.140 277 R CB 0.801 30.675 30.300 -0.709 0.000 1.073 277 R HN 0.520 nan 8.270 nan 0.000 0.527 278 L N 1.984 123.083 121.223 -0.206 0.000 2.333 278 L HA 0.438 4.774 4.340 -0.006 0.000 0.280 278 L C -1.184 175.603 176.870 -0.139 0.000 1.004 278 L CA -0.289 54.439 54.840 -0.187 0.000 0.820 278 L CB 1.288 43.244 42.059 -0.171 0.000 1.247 278 L HN 0.414 nan 8.230 nan 0.000 0.416 279 L N 5.765 126.890 121.223 -0.162 0.000 2.317 279 L HA 0.594 4.930 4.340 -0.006 0.000 0.281 279 L C 0.243 177.054 176.870 -0.098 0.000 1.024 279 L CA -0.723 54.051 54.840 -0.110 0.000 0.810 279 L CB 1.705 43.698 42.059 -0.111 0.000 1.240 279 L HN 0.770 nan 8.230 nan 0.000 0.427 280 M N 1.810 121.364 119.600 -0.076 0.000 2.513 280 M HA 0.542 5.018 4.480 -0.006 0.000 0.291 280 M C 0.594 176.842 176.300 -0.086 0.000 1.190 280 M CA -0.355 54.904 55.300 -0.069 0.000 0.960 280 M CB 1.553 34.129 32.600 -0.040 0.000 1.517 280 M HN 0.500 nan 8.290 nan 0.000 0.499 281 L N 0.173 121.332 121.223 -0.106 0.000 3.639 281 L HA -0.346 3.990 4.340 -0.006 0.000 0.053 281 L C 0.367 177.001 176.870 -0.394 0.000 4.336 281 L CA 2.937 57.596 54.840 -0.302 0.000 0.628 281 L CB -1.833 40.076 42.059 -0.250 0.000 3.503 281 L HN 1.172 nan 8.230 nan 0.000 0.874 282 D N 0.597 120.821 120.400 -0.292 0.000 2.697 282 D HA -0.105 4.531 4.640 -0.006 0.000 0.235 282 D C -0.327 175.494 176.300 -0.799 0.000 1.167 282 D CA 1.464 55.256 54.000 -0.348 0.000 0.656 282 D CB -0.740 39.910 40.800 -0.250 0.000 1.025 282 D HN 0.716 nan 8.370 nan 0.000 0.419 283 D N -0.943 119.012 120.400 -0.741 0.000 2.692 283 D HA 0.157 4.793 4.640 -0.006 0.000 0.303 283 D C -0.490 175.582 176.300 -0.379 0.000 1.278 283 D CA -0.453 53.084 54.000 -0.773 0.000 0.852 283 D CB 0.696 41.074 40.800 -0.703 0.000 1.375 283 D HN -0.126 nan 8.370 nan 0.000 0.453 284 Q N 0.673 120.355 119.800 -0.197 0.000 2.349 284 Q HA 0.053 4.389 4.340 -0.006 0.000 0.287 284 Q C 1.029 177.121 176.000 0.152 0.000 1.044 284 Q CA 0.405 56.287 55.803 0.132 0.000 0.918 284 Q CB 0.295 29.085 28.738 0.087 0.000 1.242 284 Q HN 0.495 nan 8.270 nan 0.000 0.405 285 R N 1.288 121.966 120.500 0.297 0.000 2.280 285 R HA -0.108 4.228 4.340 -0.006 0.000 0.207 285 R C 1.590 177.901 176.300 0.019 0.000 1.043 285 R CA 0.951 57.058 56.100 0.011 0.000 1.006 285 R CB -0.650 29.533 30.300 -0.196 0.000 0.885 285 R HN 0.475 nan 8.270 nan 0.000 0.467 286 L N -0.885 120.452 121.223 0.191 0.000 2.265 286 L HA 0.010 4.347 4.340 -0.006 0.000 0.215 286 L C 1.613 178.539 176.870 0.094 0.000 1.117 286 L CA 1.449 56.379 54.840 0.150 0.000 0.782 286 L CB -0.472 41.737 42.059 0.250 0.000 0.914 286 L HN 0.115 nan 8.230 nan 0.000 0.441 287 L N -0.404 120.847 121.223 0.046 0.000 2.599 287 L HA 0.189 4.526 4.340 -0.006 0.000 0.230 287 L C 0.617 177.592 176.870 0.175 0.000 1.141 287 L CA 0.005 54.887 54.840 0.070 0.000 0.877 287 L CB -0.195 41.709 42.059 -0.257 0.000 1.009 287 L HN 0.247 nan 8.230 nan 0.000 0.447 288 L N 0.169 121.457 121.223 0.109 0.000 2.334 288 L HA 0.313 4.650 4.340 -0.006 0.000 0.270 288 L C -1.302 175.644 176.870 0.127 0.000 1.018 288 L CA -1.596 53.323 54.840 0.132 0.000 0.811 288 L CB 1.268 43.368 42.059 0.068 0.000 1.271 288 L HN -0.218 nan 8.230 nan 0.000 0.443 289 P HA -0.085 nan 4.420 nan 0.000 0.241 289 P C 0.984 178.429 177.300 0.243 0.000 1.191 289 P CA 0.719 63.930 63.100 0.185 0.000 0.771 289 P CB 0.105 31.898 31.700 0.156 0.000 0.929 290 H N -0.325 118.844 119.070 0.165 0.000 2.289 290 H HA -0.182 4.370 4.556 -0.006 0.000 0.294 290 H C 1.533 176.965 175.328 0.173 0.000 1.095 290 H CA 2.151 58.291 56.048 0.153 0.000 1.256 290 H CB -0.955 28.891 29.762 0.140 0.000 1.359 290 H HN 0.029 nan 8.280 nan 0.000 0.487 291 W N 0.505 121.733 121.300 -0.121 0.000 2.342 291 W HA -0.094 4.562 4.660 -0.006 0.000 0.297 291 W C 2.930 179.338 176.519 -0.186 0.000 1.213 291 W CA 2.188 59.414 57.345 -0.199 0.000 1.251 291 W CB -0.830 28.574 29.460 -0.094 0.000 1.136 291 W HN 0.391 nan 8.180 nan 0.000 0.526 292 A N 0.038 122.930 122.820 0.120 0.000 1.902 292 A HA -0.210 4.107 4.320 -0.006 0.000 0.217 292 A C 1.969 179.438 177.584 -0.191 0.000 1.181 292 A CA 1.853 53.856 52.037 -0.057 0.000 0.623 292 A CB -0.641 18.390 19.000 0.053 0.000 0.818 292 A HN 0.279 nan 8.150 nan 0.000 0.443 293 K N -0.420 120.024 120.400 0.073 0.000 2.032 293 K HA -0.099 4.217 4.320 -0.006 0.000 0.209 293 K C 1.927 178.494 176.600 -0.055 0.000 1.048 293 K CA 1.516 57.896 56.287 0.155 0.000 0.927 293 K CB -0.481 32.130 32.500 0.185 0.000 0.712 293 K HN 0.301 nan 8.250 nan 0.000 0.441 294 V N 1.133 120.925 119.914 -0.203 0.000 2.287 294 V HA -0.243 3.873 4.120 -0.006 0.000 0.248 294 V C 2.308 178.281 176.094 -0.201 0.000 1.053 294 V CA 1.679 63.826 62.300 -0.254 0.000 1.027 294 V CB -0.356 31.193 31.823 -0.456 0.000 0.646 294 V HN 0.100 nan 8.190 nan 0.000 0.447 295 V N -0.648 119.137 119.914 -0.214 0.000 2.323 295 V HA -0.131 3.985 4.120 -0.006 0.000 0.244 295 V C 2.082 178.054 176.094 -0.204 0.000 1.041 295 V CA 1.683 63.875 62.300 -0.179 0.000 1.025 295 V CB -0.402 31.338 31.823 -0.138 0.000 0.656 295 V HN 0.426 nan 8.190 nan 0.000 0.451 296 L N 0.560 121.579 121.223 -0.340 0.000 2.509 296 L HA -0.002 4.335 4.340 -0.006 0.000 0.222 296 L C 2.371 179.113 176.870 -0.214 0.000 1.123 296 L CA 1.235 55.810 54.840 -0.441 0.000 0.856 296 L CB -0.548 40.882 42.059 -1.048 0.000 0.985 296 L HN 0.536 nan 8.230 nan 0.000 0.456 297 T N -4.663 109.842 114.554 -0.083 0.000 3.148 297 T HA -0.047 4.299 4.350 -0.006 0.000 0.253 297 T C 0.553 175.247 174.700 -0.010 0.000 1.134 297 T CA -0.159 61.965 62.100 0.039 0.000 1.051 297 T CB -0.242 68.682 68.868 0.093 0.000 0.959 297 T HN 0.017 nan 8.240 nan 0.000 0.525 298 D N 2.592 122.962 120.400 -0.051 0.000 2.412 298 D HA 0.267 4.903 4.640 -0.006 0.000 0.224 298 D C -1.443 174.822 176.300 -0.059 0.000 1.093 298 D CA -2.779 51.192 54.000 -0.048 0.000 0.850 298 D CB 1.928 42.697 40.800 -0.051 0.000 1.046 298 D HN 0.006 nan 8.370 nan 0.000 0.507 299 P HA -0.158 nan 4.420 nan 0.000 0.219 299 P C 0.986 178.223 177.300 -0.105 0.000 1.146 299 P CA 0.777 63.832 63.100 -0.075 0.000 0.808 299 P CB 0.626 32.290 31.700 -0.059 0.000 0.779 300 E N -0.125 120.031 120.200 -0.073 0.000 2.208 300 E HA -0.040 4.306 4.350 -0.006 0.000 0.193 300 E C 2.052 178.644 176.600 -0.014 0.000 0.988 300 E CA 1.145 57.508 56.400 -0.060 0.000 0.828 300 E CB -0.706 28.988 29.700 -0.010 0.000 0.763 300 E HN 0.166 nan 8.360 nan 0.000 0.478 301 A N 0.124 122.934 122.820 -0.016 0.000 1.924 301 A HA 0.259 4.576 4.320 -0.006 0.000 0.211 301 A C 2.330 179.895 177.584 -0.031 0.000 1.198 301 A CA 0.996 53.047 52.037 0.024 0.000 0.657 301 A CB -0.689 18.297 19.000 -0.023 0.000 0.852 301 A HN 0.283 nan 8.150 nan 0.000 0.454 302 A N 1.551 124.313 122.820 -0.097 0.000 1.927 302 A HA -0.264 4.053 4.320 -0.006 0.000 0.220 302 A C 2.024 179.524 177.584 -0.140 0.000 1.185 302 A CA 2.298 54.261 52.037 -0.124 0.000 0.639 302 A CB -0.681 18.249 19.000 -0.118 0.000 0.820 302 A HN 0.709 nan 8.150 nan 0.000 0.451 303 K N -1.987 118.271 120.400 -0.237 0.000 2.362 303 K HA -0.081 4.235 4.320 -0.006 0.000 0.200 303 K C 1.259 177.653 176.600 -0.343 0.000 1.046 303 K CA 1.610 57.700 56.287 -0.328 0.000 0.952 303 K CB -0.418 31.793 32.500 -0.482 0.000 0.753 303 K HN 0.620 nan 8.250 nan 0.000 0.466 304 Y N 0.784 121.033 120.300 -0.084 0.000 2.458 304 Y HA 0.183 4.729 4.550 -0.006 0.000 0.254 304 Y C 0.237 176.077 175.900 -0.099 0.000 1.120 304 Y CA -0.884 57.156 58.100 -0.100 0.000 1.282 304 Y CB 1.119 39.494 38.460 -0.141 0.000 1.109 304 Y HN -0.204 nan 8.280 nan 0.000 0.526 305 V N 0.759 120.694 119.914 0.035 0.000 2.406 305 V HA 0.011 4.128 4.120 -0.006 0.000 0.272 305 V C 0.609 176.714 176.094 0.019 0.000 1.043 305 V CA -0.227 62.069 62.300 -0.007 0.000 0.915 305 V CB 1.058 32.843 31.823 -0.062 0.000 0.988 305 V HN 0.308 nan 8.190 nan 0.000 0.466 306 H N 3.767 122.792 119.070 -0.074 0.000 2.465 306 H HA 0.408 4.960 4.556 -0.006 0.000 0.289 306 H C 0.755 176.067 175.328 -0.027 0.000 1.022 306 H CA 1.035 57.051 56.048 -0.053 0.000 1.340 306 H CB 0.603 30.314 29.762 -0.085 0.000 1.437 306 H HN 0.766 nan 8.280 nan 0.000 0.539 307 G N -0.701 108.045 108.800 -0.090 0.000 2.608 307 G HA2 0.445 4.401 3.960 -0.006 0.000 0.291 307 G HA3 0.445 4.401 3.960 -0.006 0.000 0.291 307 G C -1.655 173.226 174.900 -0.032 0.000 1.425 307 G CA -0.737 44.305 45.100 -0.096 0.000 0.787 307 G HN 0.135 nan 8.290 nan 0.000 0.484 308 I N 1.221 121.800 120.570 0.016 0.000 2.382 308 I HA 0.555 4.722 4.170 -0.006 0.000 0.286 308 I C 0.508 176.669 176.117 0.073 0.000 1.002 308 I CA -0.720 60.591 61.300 0.018 0.000 1.135 308 I CB 1.911 39.924 38.000 0.021 0.000 1.288 308 I HN 0.629 nan 8.210 nan 0.000 0.448 309 A N 6.857 129.707 122.820 0.051 0.000 2.309 309 A HA 0.778 5.094 4.320 -0.006 0.000 0.298 309 A C -0.262 177.334 177.584 0.020 0.000 1.165 309 A CA -0.444 51.663 52.037 0.117 0.000 0.821 309 A CB 0.822 19.901 19.000 0.132 0.000 1.102 309 A HN 0.586 nan 8.150 nan 0.000 0.500 310 V N 0.362 120.296 119.914 0.033 0.000 2.864 310 V HA 0.762 4.878 4.120 -0.006 0.000 0.314 310 V C -0.669 175.488 176.094 0.106 0.000 1.073 310 V CA -0.898 61.405 62.300 0.006 0.000 0.956 310 V CB 1.535 33.345 31.823 -0.023 0.000 1.023 310 V HN 0.862 nan 8.190 nan 0.000 0.435 311 H N 1.398 120.397 119.070 -0.117 0.000 2.621 311 H HA 0.660 5.212 4.556 -0.006 0.000 0.360 311 H C -1.330 174.035 175.328 0.061 0.000 1.163 311 H CA -1.001 54.936 56.048 -0.186 0.000 1.194 311 H CB 1.918 31.549 29.762 -0.219 0.000 1.649 311 H HN 0.916 nan 8.280 nan 0.000 0.532 312 W N 2.678 123.798 121.300 -0.301 0.000 3.022 312 W HA 0.272 4.928 4.660 -0.006 0.000 0.335 312 W C -1.450 174.896 176.519 -0.288 0.000 1.133 312 W CA -0.714 56.534 57.345 -0.161 0.000 1.219 312 W CB 1.732 31.165 29.460 -0.046 0.000 1.409 312 W HN 0.536 nan 8.180 nan 0.000 0.507 313 Y N 4.702 124.697 120.300 -0.508 0.000 2.404 313 Y HA 0.157 4.703 4.550 -0.006 0.000 0.344 313 Y C 1.240 177.125 175.900 -0.026 0.000 0.970 313 Y CA -0.138 57.833 58.100 -0.217 0.000 1.180 313 Y CB 0.877 39.214 38.460 -0.204 0.000 1.138 313 Y HN 0.246 nan 8.280 nan 0.000 0.510 314 L N 1.792 123.159 121.223 0.240 0.000 2.275 314 L HA -0.147 4.189 4.340 -0.006 0.000 0.215 314 L C 1.117 178.161 176.870 0.289 0.000 1.119 314 L CA 0.845 55.889 54.840 0.340 0.000 0.790 314 L CB -0.036 42.209 42.059 0.310 0.000 0.919 314 L HN 0.674 nan 8.230 nan 0.000 0.443 315 D N -0.099 120.421 120.400 0.199 0.000 2.378 315 D HA -0.045 4.592 4.640 -0.006 0.000 0.222 315 D C 0.325 176.509 176.300 -0.194 0.000 0.980 315 D CA 0.907 54.892 54.000 -0.027 0.000 0.907 315 D CB 0.067 40.763 40.800 -0.174 0.000 0.899 315 D HN 0.147 nan 8.370 nan 0.000 0.527 316 F N 0.027 120.071 119.950 0.157 0.000 2.483 316 F HA 0.389 4.913 4.527 -0.006 0.000 0.329 316 F C 0.694 176.748 175.800 0.425 0.000 1.064 316 F CA -1.013 57.109 58.000 0.204 0.000 0.986 316 F CB 1.194 40.208 39.000 0.023 0.000 1.218 316 F HN -0.383 nan 8.300 nan 0.000 0.484 317 L N 1.538 123.098 121.223 0.562 0.000 2.379 317 L HA 0.563 4.899 4.340 -0.006 0.000 0.269 317 L C 0.983 178.113 176.870 0.434 0.000 1.084 317 L CA -0.780 54.322 54.840 0.436 0.000 0.802 317 L CB 1.154 43.377 42.059 0.273 0.000 1.175 317 L HN 0.887 nan 8.230 nan 0.000 0.448 318 A N 3.426 126.373 122.820 0.211 0.000 3.002 318 A HA 0.069 4.386 4.320 -0.006 0.000 0.169 318 A C -1.916 175.595 177.584 -0.121 0.000 0.967 318 A CA 0.897 52.897 52.037 -0.061 0.000 1.052 318 A CB -1.750 17.197 19.000 -0.088 0.000 0.833 318 A HN 0.652 nan 8.150 nan 0.000 0.565 319 P HA 0.569 nan 4.420 nan 0.000 0.296 319 P C -0.187 176.937 177.300 -0.294 0.000 1.301 319 P CA 0.212 63.217 63.100 -0.158 0.000 0.862 319 P CB 1.900 33.556 31.700 -0.073 0.000 1.046 320 A N 2.685 125.249 122.820 -0.427 0.000 1.984 320 A HA -0.054 4.263 4.320 -0.006 0.000 0.214 320 A C 2.050 179.169 177.584 -0.774 0.000 1.173 320 A CA 1.313 52.967 52.037 -0.638 0.000 0.673 320 A CB -0.682 17.851 19.000 -0.778 0.000 0.830 320 A HN 0.544 nan 8.150 nan 0.000 0.453 321 K N 0.890 120.805 120.400 -0.808 0.000 2.020 321 K HA -0.097 4.220 4.320 -0.006 0.000 0.212 321 K C 1.853 178.345 176.600 -0.180 0.000 1.050 321 K CA 2.086 58.097 56.287 -0.459 0.000 0.929 321 K CB -0.577 31.843 32.500 -0.134 0.000 0.714 321 K HN 0.274 nan 8.250 nan 0.000 0.443 322 A N -0.343 122.391 122.820 -0.144 0.000 2.067 322 A HA -0.089 4.228 4.320 -0.006 0.000 0.219 322 A C 2.029 179.579 177.584 -0.057 0.000 1.158 322 A CA 1.987 53.985 52.037 -0.066 0.000 0.661 322 A CB -0.804 18.168 19.000 -0.047 0.000 0.801 322 A HN 0.710 nan 8.150 nan 0.000 0.452 323 T N -2.920 111.567 114.554 -0.112 0.000 3.348 323 T HA 0.203 4.550 4.350 -0.006 0.000 0.233 323 T C 1.818 176.491 174.700 -0.045 0.000 0.960 323 T CA 0.589 62.644 62.100 -0.075 0.000 1.343 323 T CB -0.653 68.133 68.868 -0.136 0.000 1.068 323 T HN 0.130 nan 8.240 nan 0.000 0.410 324 L N 1.427 122.588 121.223 -0.104 0.000 2.046 324 L HA 0.138 4.475 4.340 -0.006 0.000 0.208 324 L C 3.126 180.082 176.870 0.142 0.000 1.077 324 L CA 1.603 56.447 54.840 0.006 0.000 0.747 324 L CB -1.081 40.953 42.059 -0.040 0.000 0.896 324 L HN 0.568 nan 8.230 nan 0.000 0.432 325 G N -0.327 108.528 108.800 0.091 0.000 2.414 325 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.215 325 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.215 325 G C 1.461 176.464 174.900 0.172 0.000 1.188 325 G CA 0.799 46.065 45.100 0.276 0.000 0.783 325 G HN 0.297 nan 8.290 nan 0.000 0.537 326 E N 0.502 120.752 120.200 0.083 0.000 2.110 326 E HA -0.080 4.266 4.350 -0.006 0.000 0.193 326 E C 2.600 179.224 176.600 0.041 0.000 0.988 326 E CA 1.695 58.124 56.400 0.048 0.000 0.804 326 E CB -0.634 29.085 29.700 0.031 0.000 0.745 326 E HN 0.336 nan 8.360 nan 0.000 0.458 327 T N -0.009 114.599 114.554 0.091 0.000 2.777 327 T HA -0.163 4.184 4.350 -0.006 0.000 0.266 327 T C 1.647 176.418 174.700 0.118 0.000 1.040 327 T CA 1.307 63.495 62.100 0.147 0.000 1.141 327 T CB -0.511 68.464 68.868 0.178 0.000 0.868 327 T HN 0.386 nan 8.240 nan 0.000 0.444 328 H N 1.281 120.351 119.070 -0.001 0.000 2.353 328 H HA -0.045 4.508 4.556 -0.006 0.000 0.300 328 H C 2.649 177.887 175.328 -0.150 0.000 1.090 328 H CA 1.758 57.731 56.048 -0.124 0.000 1.327 328 H CB 0.017 29.503 29.762 -0.460 0.000 1.383 328 H HN 0.137 nan 8.280 nan 0.000 0.508 329 R N 0.449 120.867 120.500 -0.136 0.000 2.094 329 R HA -0.121 4.215 4.340 -0.006 0.000 0.239 329 R C 2.869 178.993 176.300 -0.293 0.000 1.137 329 R CA 1.677 57.674 56.100 -0.172 0.000 0.943 329 R CB -0.472 29.791 30.300 -0.062 0.000 0.850 329 R HN 0.333 nan 8.270 nan 0.000 0.433 330 L N -1.351 119.648 121.223 -0.373 0.000 2.056 330 L HA -0.040 4.297 4.340 -0.006 0.000 0.207 330 L C 0.414 176.677 176.870 -1.011 0.000 1.078 330 L CA 0.946 55.325 54.840 -0.767 0.000 0.749 330 L CB -0.026 41.433 42.059 -0.999 0.000 0.901 330 L HN 0.114 nan 8.230 nan 0.000 0.433 331 F N -0.759 119.113 119.950 -0.130 0.000 2.584 331 F HA 0.293 4.816 4.527 -0.006 0.000 0.328 331 F C -1.660 174.014 175.800 -0.210 0.000 1.407 331 F CA -1.522 56.401 58.000 -0.129 0.000 1.145 331 F CB 0.377 39.334 39.000 -0.072 0.000 1.440 331 F HN -0.153 nan 8.300 nan 0.000 0.580 332 P HA -0.088 nan 4.420 nan 0.000 0.226 332 P C 0.499 177.716 177.300 -0.138 0.000 1.153 332 P CA 1.195 63.999 63.100 -0.493 0.000 0.777 332 P CB 0.389 31.793 31.700 -0.493 0.000 0.794 333 N N -0.808 117.869 118.700 -0.039 0.000 2.270 333 N HA 0.041 4.777 4.740 -0.006 0.000 0.198 333 N C -0.094 175.418 175.510 0.003 0.000 1.117 333 N CA 0.457 53.510 53.050 0.005 0.000 0.845 333 N CB 0.122 38.613 38.487 0.007 0.000 0.980 333 N HN 0.054 nan 8.380 nan 0.000 0.486 334 T N 2.560 117.126 114.554 0.020 0.000 2.801 334 T HA 0.291 4.637 4.350 -0.006 0.000 0.306 334 T C 0.547 175.253 174.700 0.010 0.000 1.020 334 T CA -0.727 61.360 62.100 -0.021 0.000 0.948 334 T CB 0.535 69.396 68.868 -0.012 0.000 0.962 334 T HN 0.114 nan 8.240 nan 0.000 0.465 335 M N 3.317 122.885 119.600 -0.054 0.000 2.252 335 M HA 0.319 4.796 4.480 -0.006 0.000 0.329 335 M C -0.825 175.533 176.300 0.098 0.000 1.101 335 M CA 0.379 55.704 55.300 0.042 0.000 1.117 335 M CB -0.277 32.333 32.600 0.016 0.000 1.563 335 M HN 0.329 nan 8.290 nan 0.000 0.445 336 L N 3.626 124.946 121.223 0.163 0.000 2.295 336 L HA 0.678 5.014 4.340 -0.006 0.000 0.285 336 L C -0.981 176.029 176.870 0.233 0.000 1.035 336 L CA -0.286 54.656 54.840 0.170 0.000 0.806 336 L CB 1.034 43.185 42.059 0.154 0.000 1.214 336 L HN 0.816 nan 8.230 nan 0.000 0.426 337 F N 2.498 122.476 119.950 0.047 0.000 2.561 337 F HA 0.683 5.206 4.527 -0.006 0.000 0.313 337 F C -0.450 175.347 175.800 -0.006 0.000 1.126 337 F CA -0.713 57.314 58.000 0.046 0.000 0.918 337 F CB 1.529 40.606 39.000 0.130 0.000 1.199 337 F HN 0.422 nan 8.300 nan 0.000 0.444 338 A N 3.536 125.935 122.820 -0.702 0.000 2.316 338 A HA 0.458 4.774 4.320 -0.006 0.000 0.311 338 A C 0.485 177.586 177.584 -0.806 0.000 1.339 338 A CA 0.206 51.882 52.037 -0.601 0.000 0.960 338 A CB -0.019 18.599 19.000 -0.636 0.000 1.152 338 A HN 0.967 nan 8.150 nan 0.000 0.547 339 S N 1.299 116.791 115.700 -0.347 0.000 2.524 339 S HA 0.209 4.676 4.470 -0.006 0.000 0.216 339 S C 0.356 174.740 174.600 -0.362 0.000 0.987 339 S CA 0.371 58.510 58.200 -0.101 0.000 0.909 339 S CB 0.099 63.422 63.200 0.206 0.000 0.781 339 S HN 0.792 nan 8.310 nan 0.000 0.521 340 E N -0.360 119.434 120.200 -0.677 0.000 2.388 340 E HA 0.601 4.948 4.350 -0.006 0.000 0.289 340 E C -1.960 174.093 176.600 -0.912 0.000 0.944 340 E CA -0.489 55.388 56.400 -0.871 0.000 0.792 340 E CB 1.820 30.673 29.700 -1.411 0.000 1.239 340 E HN 0.324 nan 8.360 nan 0.000 0.412 341 A N 2.199 124.517 122.820 -0.838 0.000 2.515 341 A HA 0.865 5.182 4.320 -0.006 0.000 0.298 341 A C -0.945 176.409 177.584 -0.383 0.000 1.059 341 A CA -0.452 51.138 52.037 -0.744 0.000 0.698 341 A CB 0.940 19.245 19.000 -1.157 0.000 1.289 341 A HN 0.888 nan 8.150 nan 0.000 0.404 342 C N 0.066 119.229 119.300 -0.229 0.000 3.311 342 C HA 0.924 5.380 4.460 -0.006 0.000 0.325 342 C C -0.562 174.557 174.990 0.215 0.000 1.352 342 C CA -0.181 58.908 59.018 0.119 0.000 1.308 342 C CB 0.761 28.635 27.740 0.223 0.000 1.619 342 C HN 1.927 nan 8.230 nan 0.000 0.469 343 V N -0.863 119.244 119.914 0.321 0.000 2.960 343 V HA 1.052 5.168 4.120 -0.006 0.000 0.315 343 V C 0.192 176.398 176.094 0.185 0.000 1.087 343 V CA 0.166 62.619 62.300 0.254 0.000 0.982 343 V CB 0.894 32.863 31.823 0.243 0.000 1.039 343 V HN 2.989 nan 8.190 nan 0.000 0.437 344 G N 0.813 109.681 108.800 0.113 0.000 3.367 344 G HA2 0.348 4.304 3.960 -0.006 0.000 0.686 344 G HA3 0.348 4.304 3.960 -0.006 0.000 0.686 344 G C -0.114 174.853 174.900 0.112 0.000 1.146 344 G CA 0.492 45.633 45.100 0.069 0.000 0.913 344 G HN 2.121 nan 8.290 nan 0.000 0.554 345 S N 1.002 116.725 115.700 0.038 0.000 2.302 345 S HA 0.376 4.842 4.470 -0.006 0.000 0.258 345 S C 0.716 175.362 174.600 0.076 0.000 0.957 345 S CA 1.459 59.703 58.200 0.074 0.000 1.330 345 S CB 0.076 63.327 63.200 0.085 0.000 0.982 345 S HN 1.753 nan 8.310 nan 0.000 0.459 346 K N -0.314 120.133 120.400 0.078 0.000 1.776 346 K HA 0.034 4.350 4.320 -0.006 0.000 0.093 346 K C -0.217 176.108 176.600 -0.458 0.000 1.321 346 K CA 1.077 57.230 56.287 -0.224 0.000 0.300 346 K CB -1.446 30.884 32.500 -0.283 0.000 3.400 346 K HN 0.871 nan 8.250 nan 0.000 0.687 347 F N -1.392 118.361 119.950 -0.329 0.000 2.068 347 F HA -0.145 4.378 4.527 -0.006 0.000 0.650 347 F C -0.009 175.844 175.800 0.088 0.000 1.185 347 F CA 1.411 59.376 58.000 -0.059 0.000 1.539 347 F CB -1.070 37.950 39.000 0.034 0.000 2.342 347 F HN -0.017 nan 8.300 nan 0.000 0.239 348 W N 2.580 123.549 121.300 -0.552 0.000 2.770 348 W HA 0.563 5.219 4.660 -0.006 0.000 0.256 348 W C 0.559 176.998 176.519 -0.134 0.000 1.291 348 W CA 1.094 58.167 57.345 -0.453 0.000 1.396 348 W CB -0.203 28.893 29.460 -0.606 0.000 1.114 348 W HN 0.085 nan 8.180 nan 0.000 0.637 349 E N 0.911 120.829 120.200 -0.470 0.000 2.320 349 E HA 0.177 4.524 4.350 -0.006 0.000 0.264 349 E C -0.770 175.746 176.600 -0.140 0.000 0.923 349 E CA -1.178 55.081 56.400 -0.235 0.000 0.796 349 E CB 1.627 31.200 29.700 -0.212 0.000 1.262 349 E HN -0.113 nan 8.360 nan 0.000 0.428 350 Q N -0.160 119.611 119.800 -0.047 0.000 2.539 350 Q HA -0.023 4.313 4.340 -0.006 0.000 0.268 350 Q C 0.950 176.928 176.000 -0.037 0.000 1.109 350 Q CA 0.707 56.498 55.803 -0.019 0.000 0.968 350 Q CB 0.488 29.219 28.738 -0.013 0.000 1.309 350 Q HN 0.440 nan 8.270 nan 0.000 0.497 351 S N -0.328 115.381 115.700 0.015 0.000 2.357 351 S HA 0.008 4.474 4.470 -0.006 0.000 0.221 351 S C 0.053 174.649 174.600 -0.006 0.000 1.031 351 S CA 0.478 58.713 58.200 0.058 0.000 0.982 351 S CB 0.455 63.756 63.200 0.169 0.000 0.853 351 S HN 0.414 nan 8.310 nan 0.000 0.458 352 V N 2.686 122.558 119.914 -0.069 0.000 2.357 352 V HA 0.397 4.513 4.120 -0.006 0.000 0.284 352 V C -0.195 175.744 176.094 -0.258 0.000 1.018 352 V CA -0.520 61.698 62.300 -0.138 0.000 0.841 352 V CB 1.273 33.015 31.823 -0.135 0.000 0.991 352 V HN 0.202 nan 8.190 nan 0.000 0.437 353 R N 4.941 125.208 120.500 -0.389 0.000 2.287 353 R HA 0.465 4.802 4.340 -0.006 0.000 0.316 353 R C -0.823 175.066 176.300 -0.686 0.000 1.050 353 R CA -0.586 55.009 56.100 -0.841 0.000 0.983 353 R CB 1.076 30.811 30.300 -0.940 0.000 1.140 353 R HN 0.625 nan 8.270 nan 0.000 0.528 354 L N 2.483 123.387 121.223 -0.530 0.000 2.597 354 L HA 0.057 4.393 4.340 -0.006 0.000 0.271 354 L C 1.261 178.085 176.870 -0.076 0.000 1.157 354 L CA 0.788 55.415 54.840 -0.354 0.000 0.928 354 L CB 0.531 42.127 42.059 -0.771 0.000 1.216 354 L HN 1.002 nan 8.230 nan 0.000 0.481 355 G N 1.945 110.738 108.800 -0.012 0.000 2.144 355 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.218 355 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.218 355 G C 0.349 175.344 174.900 0.159 0.000 0.988 355 G CA 0.082 45.268 45.100 0.144 0.000 0.659 355 G HN 0.620 nan 8.290 nan 0.000 0.522 356 S N 0.253 115.971 115.700 0.029 0.000 2.457 356 S HA 0.210 4.676 4.470 -0.006 0.000 0.294 356 S C 1.320 175.989 174.600 0.115 0.000 1.201 356 S CA 0.471 58.702 58.200 0.053 0.000 1.112 356 S CB -0.229 62.915 63.200 -0.093 0.000 1.018 356 S HN 0.440 nan 8.310 nan 0.000 0.511 357 W N 4.569 125.879 121.300 0.016 0.000 2.363 357 W HA -0.168 4.488 4.660 -0.006 0.000 0.296 357 W C 1.387 177.879 176.519 -0.044 0.000 1.212 357 W CA 1.771 59.123 57.345 0.011 0.000 1.260 357 W CB -0.381 29.086 29.460 0.012 0.000 1.131 357 W HN 0.873 nan 8.180 nan 0.000 0.530 358 D N -0.116 120.317 120.400 0.054 0.000 2.123 358 D HA -0.203 4.433 4.640 -0.006 0.000 0.196 358 D C 2.240 178.479 176.300 -0.101 0.000 0.992 358 D CA 1.793 55.788 54.000 -0.008 0.000 0.833 358 D CB -0.111 40.728 40.800 0.066 0.000 0.954 358 D HN 0.041 nan 8.370 nan 0.000 0.455 359 R N -0.515 119.921 120.500 -0.107 0.000 2.092 359 R HA 0.030 4.366 4.340 -0.006 0.000 0.231 359 R C 2.482 178.642 176.300 -0.235 0.000 1.119 359 R CA 1.101 57.137 56.100 -0.107 0.000 0.970 359 R CB -0.452 29.783 30.300 -0.108 0.000 0.864 359 R HN 0.227 nan 8.270 nan 0.000 0.440 360 G N 1.059 109.585 108.800 -0.456 0.000 2.446 360 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.217 360 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.217 360 G C 1.427 175.691 174.900 -1.061 0.000 1.168 360 G CA 0.789 45.383 45.100 -0.843 0.000 0.771 360 G HN 0.169 nan 8.290 nan 0.000 0.551 361 M N 0.054 119.074 119.600 -0.967 0.000 2.267 361 M HA -0.118 4.358 4.480 -0.006 0.000 0.263 361 M C 2.721 178.987 176.300 -0.057 0.000 1.063 361 M CA 1.256 56.298 55.300 -0.430 0.000 1.090 361 M CB -0.322 32.169 32.600 -0.182 0.000 1.392 361 M HN 0.324 nan 8.290 nan 0.000 0.422 362 Q N -0.801 119.003 119.800 0.007 0.000 2.079 362 Q HA -0.162 4.174 4.340 -0.006 0.000 0.200 362 Q C 1.869 178.029 176.000 0.266 0.000 0.974 362 Q CA 1.358 57.274 55.803 0.187 0.000 0.840 362 Q CB -0.108 28.763 28.738 0.222 0.000 0.898 362 Q HN 0.471 nan 8.270 nan 0.000 0.430 363 Y N 0.946 121.243 120.300 -0.005 0.000 2.089 363 Y HA -0.253 4.293 4.550 -0.005 0.000 0.282 363 Y C 2.905 178.657 175.900 -0.246 0.000 1.139 363 Y CA 1.583 59.647 58.100 -0.059 0.000 1.123 363 Y CB -0.745 37.697 38.460 -0.030 0.000 0.980 363 Y HN 0.173 nan 8.280 nan 0.000 0.493 364 S N -1.096 114.669 115.700 0.109 0.000 2.383 364 S HA -0.251 4.216 4.470 -0.006 0.000 0.227 364 S C 2.032 176.662 174.600 0.050 0.000 1.026 364 S CA 1.433 59.721 58.200 0.146 0.000 0.981 364 S CB -0.954 62.579 63.200 0.555 0.000 0.818 364 S HN 0.619 nan 8.310 nan 0.000 0.472 365 H N 1.372 120.466 119.070 0.040 0.000 2.321 365 H HA -0.060 4.492 4.556 -0.006 0.000 0.300 365 H C 2.420 177.734 175.328 -0.024 0.000 1.087 365 H CA 1.789 57.861 56.048 0.040 0.000 1.319 365 H CB -0.503 29.306 29.762 0.077 0.000 1.379 365 H HN 0.547 nan 8.280 nan 0.000 0.501 366 S N 0.077 115.739 115.700 -0.064 0.000 2.370 366 S HA -0.109 4.358 4.470 -0.006 0.000 0.226 366 S C 2.423 176.852 174.600 -0.284 0.000 1.033 366 S CA 1.337 59.496 58.200 -0.069 0.000 1.011 366 S CB -0.383 62.937 63.200 0.199 0.000 0.852 366 S HN 0.444 nan 8.310 nan 0.000 0.457 367 I N 0.974 121.123 120.570 -0.702 0.000 2.226 367 I HA -0.176 3.991 4.170 -0.006 0.000 0.245 367 I C 2.222 177.993 176.117 -0.576 0.000 1.100 367 I CA 1.320 61.998 61.300 -1.036 0.000 1.374 367 I CB -0.413 36.560 38.000 -1.713 0.000 1.057 367 I HN 0.332 nan 8.210 nan 0.000 0.413 368 I N 0.331 120.654 120.570 -0.412 0.000 2.179 368 I HA -0.287 3.880 4.170 -0.006 0.000 0.242 368 I C 2.571 178.584 176.117 -0.174 0.000 1.088 368 I CA 1.643 62.845 61.300 -0.163 0.000 1.357 368 I CB -0.601 37.391 38.000 -0.014 0.000 1.051 368 I HN 0.222 nan 8.210 nan 0.000 0.409 369 T N 0.459 114.872 114.554 -0.235 0.000 2.720 369 T HA -0.181 4.165 4.350 -0.006 0.000 0.268 369 T C 1.729 176.421 174.700 -0.013 0.000 1.037 369 T CA 1.557 63.582 62.100 -0.125 0.000 1.144 369 T CB -0.451 68.299 68.868 -0.198 0.000 0.864 369 T HN 0.377 nan 8.240 nan 0.000 0.444 370 N N 0.936 119.602 118.700 -0.056 0.000 2.084 370 N HA -0.027 4.709 4.740 -0.006 0.000 0.190 370 N C 1.919 177.408 175.510 -0.035 0.000 1.030 370 N CA 1.083 54.134 53.050 0.002 0.000 0.849 370 N CB -0.299 38.239 38.487 0.085 0.000 1.012 370 N HN 0.321 nan 8.380 nan 0.000 0.423 371 L N 1.155 122.327 121.223 -0.085 0.000 2.191 371 L HA -0.112 4.225 4.340 -0.006 0.000 0.212 371 L C 2.063 178.807 176.870 -0.209 0.000 1.103 371 L CA 0.655 55.440 54.840 -0.091 0.000 0.769 371 L CB -0.250 41.792 42.059 -0.028 0.000 0.908 371 L HN 0.181 nan 8.230 nan 0.000 0.438 372 L N -1.809 119.256 121.223 -0.263 0.000 2.478 372 L HA -0.110 4.227 4.340 -0.006 0.000 0.223 372 L C 0.467 176.783 176.870 -0.922 0.000 1.140 372 L CA 0.575 55.095 54.840 -0.534 0.000 0.842 372 L CB -0.025 41.747 42.059 -0.478 0.000 0.953 372 L HN 0.229 nan 8.230 nan 0.000 0.452 373 Y N -0.935 119.110 120.300 -0.425 0.000 2.578 373 Y HA 0.249 4.795 4.550 -0.006 0.000 0.317 373 Y C 0.369 176.027 175.900 -0.403 0.000 0.940 373 Y CA -0.657 57.129 58.100 -0.523 0.000 1.174 373 Y CB -0.236 38.099 38.460 -0.208 0.000 1.198 373 Y HN 0.152 nan 8.280 nan 0.000 0.597 374 H N -3.054 115.943 119.070 -0.121 0.000 3.636 374 H HA -0.150 4.403 4.556 -0.006 0.000 0.179 374 H C 0.126 175.440 175.328 -0.023 0.000 0.968 374 H CA 0.568 56.531 56.048 -0.142 0.000 1.220 374 H CB -1.541 28.041 29.762 -0.300 0.000 1.023 374 H HN 0.121 nan 8.280 nan 0.000 0.366 375 V N 3.025 122.980 119.914 0.069 0.000 2.585 375 V HA 0.046 4.163 4.120 -0.006 0.000 0.296 375 V C 2.015 178.134 176.094 0.041 0.000 1.035 375 V CA 0.768 63.106 62.300 0.064 0.000 1.084 375 V CB 1.512 33.351 31.823 0.026 0.000 0.953 375 V HN 0.352 nan 8.190 nan 0.000 0.483 376 V N 1.730 121.693 119.914 0.082 0.000 3.650 376 V HA 0.640 4.757 4.120 -0.006 0.000 0.271 376 V C 0.695 176.777 176.094 -0.021 0.000 1.281 376 V CA 0.905 63.252 62.300 0.079 0.000 1.120 376 V CB -0.167 31.755 31.823 0.166 0.000 0.856 376 V HN 0.957 nan 8.190 nan 0.000 0.443 377 G N -1.379 107.330 108.800 -0.151 0.000 2.601 377 G HA2 0.479 4.436 3.960 -0.006 0.000 0.291 377 G HA3 0.479 4.436 3.960 -0.006 0.000 0.291 377 G C -2.608 171.882 174.900 -0.683 0.000 1.456 377 G CA -0.631 44.185 45.100 -0.472 0.000 0.804 377 G HN 0.310 nan 8.290 nan 0.000 0.499 378 W N 0.897 121.686 121.300 -0.853 0.000 3.211 378 W HA 0.617 5.273 4.660 -0.006 0.000 0.335 378 W C -0.852 175.424 176.519 -0.405 0.000 1.113 378 W CA -0.429 56.574 57.345 -0.571 0.000 1.235 378 W CB 2.423 31.703 29.460 -0.299 0.000 1.365 378 W HN 0.578 nan 8.180 nan 0.000 0.476 379 T N 4.252 118.521 114.554 -0.475 0.000 2.840 379 T HA 0.146 4.492 4.350 -0.006 0.000 0.287 379 T C -0.798 173.663 174.700 -0.398 0.000 0.991 379 T CA -0.521 61.413 62.100 -0.277 0.000 0.964 379 T CB 1.523 70.301 68.868 -0.149 0.000 0.954 379 T HN 0.350 nan 8.240 nan 0.000 0.438 380 D N 0.948 121.277 120.400 -0.119 0.000 2.377 380 D HA 0.197 4.833 4.640 -0.006 0.000 0.245 380 D C 0.326 176.678 176.300 0.087 0.000 1.196 380 D CA -0.575 53.418 54.000 -0.012 0.000 0.962 380 D CB 0.880 41.870 40.800 0.317 0.000 1.127 380 D HN 0.534 nan 8.370 nan 0.000 0.471 381 W N 1.025 122.243 121.300 -0.136 0.000 1.645 381 W HA 0.085 4.741 4.660 -0.006 0.000 0.602 381 W C 0.375 176.842 176.519 -0.088 0.000 1.821 381 W CA -0.767 56.498 57.345 -0.134 0.000 2.025 381 W CB 0.078 29.432 29.460 -0.176 0.000 2.869 381 W HN 0.235 nan 8.180 nan 0.000 0.806 382 N N 2.647 121.014 118.700 -0.555 0.000 2.223 382 N HA -0.150 4.587 4.740 -0.006 0.000 0.271 382 N C 0.902 176.313 175.510 -0.165 0.000 1.315 382 N CA 0.685 53.385 53.050 -0.583 0.000 0.835 382 N CB 0.609 38.573 38.487 -0.872 0.000 1.066 382 N HN 0.353 nan 8.380 nan 0.000 0.486 383 L N 1.112 122.287 121.223 -0.079 0.000 2.127 383 L HA -0.136 4.200 4.340 -0.006 0.000 0.211 383 L C 1.043 178.020 176.870 0.178 0.000 1.089 383 L CA 1.017 55.877 54.840 0.032 0.000 0.757 383 L CB -0.159 41.901 42.059 0.002 0.000 0.899 383 L HN 0.611 nan 8.230 nan 0.000 0.434 384 A N -0.837 122.010 122.820 0.045 0.000 2.566 384 A HA 0.743 5.060 4.320 -0.006 0.000 0.297 384 A C -1.182 176.385 177.584 -0.028 0.000 1.059 384 A CA -0.476 51.588 52.037 0.046 0.000 0.691 384 A CB 1.421 20.446 19.000 0.041 0.000 1.282 384 A HN -0.008 nan 8.150 nan 0.000 0.401 385 L N 1.012 122.231 121.223 -0.007 0.000 2.403 385 L HA 0.498 4.834 4.340 -0.006 0.000 0.253 385 L C -0.179 176.700 176.870 0.015 0.000 1.045 385 L CA -1.228 53.609 54.840 -0.005 0.000 0.845 385 L CB 2.353 44.403 42.059 -0.014 0.000 1.447 385 L HN 0.990 nan 8.230 nan 0.000 0.411 386 N N -0.358 118.349 118.700 0.012 0.000 2.405 386 N HA 0.322 5.058 4.740 -0.006 0.000 0.269 386 N C -2.402 173.086 175.510 -0.037 0.000 1.249 386 N CA -1.710 51.339 53.050 -0.002 0.000 0.974 386 N CB -0.194 38.286 38.487 -0.013 0.000 1.204 386 N HN 0.162 nan 8.380 nan 0.000 0.565 387 P HA -0.111 nan 4.420 nan 0.000 0.225 387 P C 0.635 177.849 177.300 -0.144 0.000 1.148 387 P CA 1.144 64.190 63.100 -0.091 0.000 0.779 387 P CB 0.143 31.801 31.700 -0.071 0.000 0.780 388 E N -0.470 119.607 120.200 -0.204 0.000 2.435 388 E HA 0.051 4.398 4.350 -0.006 0.000 0.195 388 E C 0.835 177.162 176.600 -0.454 0.000 1.029 388 E CA 0.570 56.737 56.400 -0.387 0.000 0.865 388 E CB -0.450 28.917 29.700 -0.554 0.000 0.833 388 E HN 0.130 nan 8.360 nan 0.000 0.510 389 G N -0.012 108.670 108.800 -0.197 0.000 2.142 389 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.225 389 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.225 389 G C 0.147 175.206 174.900 0.265 0.000 1.015 389 G CA 0.064 45.185 45.100 0.034 0.000 0.716 389 G HN 0.599 nan 8.290 nan 0.000 0.508 390 G N -0.791 108.077 108.800 0.114 0.000 3.166 390 G HA2 0.879 4.835 3.960 -0.006 0.000 0.267 390 G HA3 0.879 4.835 3.960 -0.006 0.000 0.267 390 G C -2.887 172.125 174.900 0.186 0.000 1.256 390 G CA -0.416 44.867 45.100 0.305 0.000 0.859 390 G HN 0.247 nan 8.290 nan 0.000 0.590 391 P HA 0.147 nan 4.420 nan 0.000 0.272 391 P C -1.094 176.316 177.300 0.182 0.000 1.230 391 P CA -0.078 63.147 63.100 0.207 0.000 0.788 391 P CB 1.128 32.911 31.700 0.139 0.000 0.949 392 N N 2.011 120.781 118.700 0.117 0.000 2.542 392 N HA 0.046 4.782 4.740 -0.006 0.000 0.288 392 N C 0.915 176.274 175.510 -0.252 0.000 1.115 392 N CA -0.605 52.249 53.050 -0.327 0.000 0.924 392 N CB 0.948 38.955 38.487 -0.799 0.000 1.526 392 N HN 0.553 nan 8.380 nan 0.000 0.515 393 W N 3.708 124.848 121.300 -0.267 0.000 2.611 393 W HA 0.095 4.751 4.660 -0.006 0.000 0.251 393 W C -0.336 176.074 176.519 -0.182 0.000 1.265 393 W CA 0.244 57.492 57.345 -0.162 0.000 1.295 393 W CB -0.338 29.056 29.460 -0.109 0.000 1.129 393 W HN 0.249 nan 8.180 nan 0.000 0.630 394 V N 1.947 121.313 119.914 -0.913 0.000 3.427 394 V HA 0.200 4.316 4.120 -0.006 0.000 0.305 394 V C 1.240 176.908 176.094 -0.709 0.000 1.412 394 V CA -0.056 61.694 62.300 -0.917 0.000 1.086 394 V CB -0.618 30.468 31.823 -1.228 0.000 0.964 394 V HN 0.132 nan 8.190 nan 0.000 0.439 395 R N 0.470 120.467 120.500 -0.838 0.000 3.875 395 R HA -0.213 4.123 4.340 -0.006 0.000 0.321 395 R C 0.504 176.006 176.300 -1.330 0.000 1.196 395 R CA 0.912 56.181 56.100 -1.385 0.000 0.868 395 R CB -1.949 27.917 30.300 -0.723 0.000 1.333 395 R HN 0.520 nan 8.270 nan 0.000 0.522 396 N N 1.132 119.257 118.700 -0.957 0.000 3.303 396 N HA 0.114 4.851 4.740 -0.006 0.000 0.304 396 N C -0.477 174.836 175.510 -0.328 0.000 1.302 396 N CA 0.039 52.765 53.050 -0.540 0.000 1.213 396 N CB -0.023 38.209 38.487 -0.424 0.000 1.481 396 N HN 0.140 nan 8.380 nan 0.000 0.546 397 F N 0.206 120.138 119.950 -0.029 0.000 2.418 397 F HA 0.302 4.826 4.527 -0.005 0.000 0.341 397 F C 1.135 177.065 175.800 0.217 0.000 1.120 397 F CA -0.572 57.490 58.000 0.103 0.000 1.232 397 F CB 0.676 39.709 39.000 0.054 0.000 1.175 397 F HN -0.022 nan 8.300 nan 0.000 0.569 398 V N -1.749 118.474 119.914 0.515 0.000 3.181 398 V HA 0.526 4.642 4.120 -0.006 0.000 0.307 398 V C -1.188 175.027 176.094 0.202 0.000 1.310 398 V CA -1.037 61.466 62.300 0.338 0.000 1.067 398 V CB 1.756 33.816 31.823 0.395 0.000 1.081 398 V HN 0.579 nan 8.190 nan 0.000 0.453 399 D N 0.368 120.851 120.400 0.138 0.000 2.348 399 D HA 0.679 5.315 4.640 -0.006 0.000 0.249 399 D C -0.488 175.844 176.300 0.053 0.000 1.110 399 D CA 0.387 54.422 54.000 0.058 0.000 0.967 399 D CB 1.916 42.724 40.800 0.013 0.000 1.139 399 D HN 0.964 nan 8.370 nan 0.000 0.466 400 S N 0.156 115.869 115.700 0.022 0.000 2.564 400 S HA 0.476 4.942 4.470 -0.006 0.000 0.274 400 S C -2.242 172.396 174.600 0.063 0.000 1.124 400 S CA -1.300 56.929 58.200 0.050 0.000 0.869 400 S CB 1.797 65.003 63.200 0.010 0.000 1.105 400 S HN 0.092 nan 8.310 nan 0.000 0.472 401 P HA 0.134 nan 4.420 nan 0.000 0.219 401 P C -0.362 177.040 177.300 0.171 0.000 1.146 401 P CA 1.088 64.290 63.100 0.169 0.000 0.808 401 P CB 0.079 31.984 31.700 0.343 0.000 0.779 402 I N -0.145 120.526 120.570 0.168 0.000 2.436 402 I HA 0.239 4.405 4.170 -0.006 0.000 0.289 402 I C -0.505 175.672 176.117 0.100 0.000 1.010 402 I CA -0.883 60.475 61.300 0.097 0.000 1.098 402 I CB 2.043 40.044 38.000 0.001 0.000 1.266 402 I HN -0.278 nan 8.210 nan 0.000 0.434 403 I N 7.197 127.847 120.570 0.134 0.000 2.389 403 I HA 0.339 4.505 4.170 -0.006 0.000 0.288 403 I C -0.056 176.158 176.117 0.163 0.000 0.999 403 I CA -0.738 60.640 61.300 0.130 0.000 1.129 403 I CB 1.769 39.834 38.000 0.109 0.000 1.288 403 I HN 0.121 nan 8.210 nan 0.000 0.444 404 V N 5.584 125.556 119.914 0.097 0.000 2.407 404 V HA 0.255 4.371 4.120 -0.006 0.000 0.278 404 V C 0.032 176.168 176.094 0.070 0.000 1.037 404 V CA -0.440 61.904 62.300 0.074 0.000 0.900 404 V CB 1.780 33.624 31.823 0.034 0.000 0.983 404 V HN 0.599 nan 8.190 nan 0.000 0.459 405 D N 4.493 124.920 120.400 0.045 0.000 2.485 405 D HA 0.352 4.989 4.640 -0.006 0.000 0.229 405 D C 0.952 177.278 176.300 0.042 0.000 1.101 405 D CA -0.241 53.803 54.000 0.074 0.000 0.906 405 D CB 1.072 41.958 40.800 0.144 0.000 1.019 405 D HN 0.437 nan 8.370 nan 0.000 0.516 406 I N 1.378 121.973 120.570 0.041 0.000 2.226 406 I HA -0.261 3.905 4.170 -0.006 0.000 0.245 406 I C 2.489 178.625 176.117 0.032 0.000 1.100 406 I CA 1.398 62.718 61.300 0.033 0.000 1.374 406 I CB -0.211 37.805 38.000 0.028 0.000 1.057 406 I HN 0.414 nan 8.210 nan 0.000 0.413 407 T N -1.381 113.196 114.554 0.038 0.000 2.929 407 T HA -0.146 4.201 4.350 -0.006 0.000 0.271 407 T C 1.548 176.269 174.700 0.036 0.000 1.085 407 T CA 1.024 63.146 62.100 0.036 0.000 1.125 407 T CB -0.261 68.632 68.868 0.041 0.000 0.874 407 T HN 0.365 nan 8.240 nan 0.000 0.494 408 K N 0.619 121.042 120.400 0.039 0.000 2.358 408 K HA 0.145 4.461 4.320 -0.006 0.000 0.197 408 K C 0.279 176.883 176.600 0.008 0.000 1.025 408 K CA 0.258 56.562 56.287 0.029 0.000 1.104 408 K CB 0.211 32.740 32.500 0.048 0.000 0.855 408 K HN 0.171 nan 8.250 nan 0.000 0.531 409 D N 2.350 122.759 120.400 0.014 0.000 2.702 409 D HA -0.160 4.476 4.640 -0.006 0.000 0.233 409 D C -0.746 175.557 176.300 0.004 0.000 1.164 409 D CA 1.334 55.345 54.000 0.020 0.000 0.638 409 D CB -0.773 40.040 40.800 0.022 0.000 1.041 409 D HN 0.439 nan 8.370 nan 0.000 0.422 410 T N -1.612 112.917 114.554 -0.042 0.000 2.906 410 T HA 0.755 5.101 4.350 -0.006 0.000 0.295 410 T C -0.428 174.155 174.700 -0.195 0.000 1.075 410 T CA -0.888 61.106 62.100 -0.177 0.000 1.005 410 T CB 1.575 70.257 68.868 -0.310 0.000 1.136 410 T HN 0.356 nan 8.240 nan 0.000 0.498 411 F N -0.231 119.461 119.950 -0.430 0.000 2.588 411 F HA 0.785 5.309 4.527 -0.005 0.000 0.310 411 F C -1.961 173.520 175.800 -0.531 0.000 1.082 411 F CA -1.719 56.017 58.000 -0.440 0.000 0.929 411 F CB 1.184 40.053 39.000 -0.219 0.000 1.254 411 F HN 0.584 nan 8.300 nan 0.000 0.455 412 Y N 1.419 121.753 120.300 0.057 0.000 2.331 412 Y HA 0.491 5.036 4.550 -0.007 0.000 0.338 412 Y C -0.292 175.614 175.900 0.010 0.000 0.976 412 Y CA -0.985 57.109 58.100 -0.009 0.000 1.137 412 Y CB 1.723 40.176 38.460 -0.011 0.000 1.172 412 Y HN 0.468 nan 8.280 nan 0.000 0.478 413 K N 4.234 124.684 120.400 0.084 0.000 2.285 413 K HA 0.186 4.502 4.320 -0.006 0.000 0.286 413 K C -0.204 176.520 176.600 0.207 0.000 1.072 413 K CA -0.519 55.746 56.287 -0.038 0.000 0.913 413 K CB 0.612 32.871 32.500 -0.401 0.000 1.067 413 K HN 0.572 nan 8.250 nan 0.000 0.479 414 Q N 2.771 122.686 119.800 0.191 0.000 2.382 414 Q HA 0.066 4.403 4.340 -0.006 0.000 0.229 414 Q C -1.697 174.536 176.000 0.387 0.000 1.006 414 Q CA -1.757 54.180 55.803 0.224 0.000 0.916 414 Q CB 0.306 29.102 28.738 0.098 0.000 1.235 414 Q HN 0.294 nan 8.270 nan 0.000 0.512 415 P HA -0.185 nan 4.420 nan 0.000 0.216 415 P C 1.310 178.797 177.300 0.311 0.000 1.150 415 P CA 1.628 64.987 63.100 0.432 0.000 0.843 415 P CB 0.065 31.935 31.700 0.283 0.000 0.787 416 M N -2.557 117.058 119.600 0.026 0.000 2.108 416 M HA -0.237 4.239 4.480 -0.006 0.000 0.257 416 M C 1.998 178.344 176.300 0.077 0.000 1.071 416 M CA 1.934 57.141 55.300 -0.155 0.000 1.093 416 M CB -0.906 31.390 32.600 -0.506 0.000 1.345 416 M HN -0.082 nan 8.290 nan 0.000 0.403 417 F N -0.072 119.875 119.950 -0.006 0.000 2.095 417 F HA -0.291 4.232 4.527 -0.005 0.000 0.298 417 F C 1.812 177.522 175.800 -0.150 0.000 1.104 417 F CA 1.755 59.688 58.000 -0.111 0.000 1.232 417 F CB -0.402 38.383 39.000 -0.359 0.000 0.987 417 F HN 0.049 nan 8.300 nan 0.000 0.475 418 Y N -0.769 119.751 120.300 0.367 0.000 2.220 418 Y HA -0.180 4.366 4.550 -0.006 0.000 0.291 418 Y C 2.796 178.846 175.900 0.250 0.000 1.129 418 Y CA 1.714 59.996 58.100 0.303 0.000 1.161 418 Y CB -1.005 37.698 38.460 0.405 0.000 0.997 418 Y HN 0.133 nan 8.280 nan 0.000 0.522 419 H N -0.314 118.920 119.070 0.273 0.000 2.352 419 H HA -0.173 4.379 4.556 -0.006 0.000 0.299 419 H C 2.293 177.783 175.328 0.270 0.000 1.097 419 H CA 1.792 57.956 56.048 0.193 0.000 1.311 419 H CB -0.312 29.468 29.762 0.029 0.000 1.377 419 H HN 0.345 nan 8.280 nan 0.000 0.504 420 L N -0.138 121.255 121.223 0.282 0.000 2.017 420 L HA -0.107 4.229 4.340 -0.006 0.000 0.208 420 L C 2.891 179.799 176.870 0.064 0.000 1.073 420 L CA 1.207 56.165 54.840 0.197 0.000 0.745 420 L CB -0.608 41.585 42.059 0.223 0.000 0.894 420 L HN 0.289 nan 8.230 nan 0.000 0.432 421 G N -1.838 106.882 108.800 -0.134 0.000 2.450 421 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.220 421 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.220 421 G C 1.363 176.096 174.900 -0.278 0.000 1.130 421 G CA 0.542 45.463 45.100 -0.298 0.000 0.760 421 G HN 0.447 nan 8.290 nan 0.000 0.557 422 H N -0.706 118.289 119.070 -0.125 0.000 2.489 422 H HA -0.053 4.499 4.556 -0.006 0.000 0.295 422 H C 1.984 177.088 175.328 -0.373 0.000 1.082 422 H CA 1.327 57.280 56.048 -0.158 0.000 1.295 422 H CB 0.040 29.627 29.762 -0.292 0.000 1.380 422 H HN 0.502 nan 8.280 nan 0.000 0.548 423 F N -0.163 119.691 119.950 -0.159 0.000 2.390 423 F HA -0.069 4.454 4.527 -0.006 0.000 0.281 423 F C 2.872 178.229 175.800 -0.738 0.000 1.016 423 F CA 0.681 58.412 58.000 -0.448 0.000 1.286 423 F CB -0.592 37.973 39.000 -0.725 0.000 1.134 423 F HN 0.006 nan 8.300 nan 0.000 0.597 424 S N 0.385 115.710 115.700 -0.625 0.000 2.399 424 S HA -0.238 4.228 4.470 -0.006 0.000 0.231 424 S C 1.950 176.331 174.600 -0.364 0.000 1.022 424 S CA 1.413 59.306 58.200 -0.511 0.000 0.983 424 S CB -0.613 62.532 63.200 -0.092 0.000 0.803 424 S HN 0.366 nan 8.310 nan 0.000 0.480 425 K N 0.138 120.170 120.400 -0.614 0.000 2.217 425 K HA 0.100 4.416 4.320 -0.006 0.000 0.202 425 K C 0.613 176.670 176.600 -0.905 0.000 1.051 425 K CA 1.098 56.819 56.287 -0.943 0.000 0.952 425 K CB -0.118 31.403 32.500 -1.632 0.000 0.736 425 K HN 0.576 nan 8.250 nan 0.000 0.453 426 F N -0.259 119.551 119.950 -0.233 0.000 2.706 426 F HA 0.311 4.834 4.527 -0.006 0.000 0.313 426 F C 0.008 175.802 175.800 -0.011 0.000 1.096 426 F CA -0.564 57.363 58.000 -0.121 0.000 1.219 426 F CB 0.918 39.826 39.000 -0.154 0.000 1.051 426 F HN -0.190 nan 8.300 nan 0.000 0.568 427 I N 2.740 123.336 120.570 0.042 0.000 2.698 427 I HA 0.261 4.427 4.170 -0.006 0.000 0.276 427 I C -2.551 173.600 176.117 0.056 0.000 1.166 427 I CA -2.014 59.340 61.300 0.091 0.000 1.101 427 I CB 0.816 38.979 38.000 0.270 0.000 1.305 427 I HN -0.236 nan 8.210 nan 0.000 0.526 428 P HA 0.047 nan 4.420 nan 0.000 0.272 428 P C -0.050 177.236 177.300 -0.024 0.000 1.230 428 P CA -0.224 62.826 63.100 -0.083 0.000 0.788 428 P CB 0.715 32.309 31.700 -0.176 0.000 0.949 429 E N 0.202 120.393 120.200 -0.015 0.000 2.608 429 E HA 0.087 4.433 4.350 -0.006 0.000 0.259 429 E C 1.104 177.685 176.600 -0.032 0.000 0.951 429 E CA 1.333 57.711 56.400 -0.036 0.000 0.945 429 E CB -0.599 29.061 29.700 -0.067 0.000 0.916 429 E HN 0.777 nan 8.360 nan 0.000 0.477 430 G N 2.917 111.708 108.800 -0.015 0.000 2.279 430 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.223 430 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.223 430 G C 0.234 175.144 174.900 0.016 0.000 1.015 430 G CA 0.064 45.162 45.100 -0.002 0.000 0.621 430 G HN 0.613 nan 8.290 nan 0.000 0.506 431 S N 0.682 116.395 115.700 0.020 0.000 2.563 431 S HA 0.429 4.895 4.470 -0.006 0.000 0.284 431 S C 0.171 174.816 174.600 0.074 0.000 1.331 431 S CA 0.591 58.826 58.200 0.059 0.000 1.047 431 S CB 1.477 64.732 63.200 0.093 0.000 0.859 431 S HN 0.699 nan 8.310 nan 0.000 0.514 432 Q N 1.758 121.604 119.800 0.076 0.000 2.340 432 Q HA 0.340 4.677 4.340 -0.006 0.000 0.268 432 Q C -0.453 175.607 176.000 0.101 0.000 1.031 432 Q CA -0.799 55.051 55.803 0.078 0.000 0.804 432 Q CB 1.075 29.841 28.738 0.046 0.000 1.286 432 Q HN 0.601 nan 8.270 nan 0.000 0.448 433 R N 2.588 123.174 120.500 0.143 0.000 2.537 433 R HA 0.297 4.633 4.340 -0.006 0.000 0.280 433 R C -0.547 175.916 176.300 0.273 0.000 1.058 433 R CA 0.148 56.360 56.100 0.185 0.000 1.057 433 R CB 0.437 30.838 30.300 0.168 0.000 0.973 433 R HN 0.529 nan 8.270 nan 0.000 0.438 434 V N 0.634 120.692 119.914 0.239 0.000 3.158 434 V HA 0.735 4.851 4.120 -0.006 0.000 0.311 434 V C 0.246 176.531 176.094 0.318 0.000 1.181 434 V CA -0.816 61.613 62.300 0.216 0.000 1.054 434 V CB 1.392 33.246 31.823 0.052 0.000 1.085 434 V HN 0.827 nan 8.190 nan 0.000 0.446 435 G N 0.111 109.089 108.800 0.296 0.000 2.544 435 G HA2 0.532 4.488 3.960 -0.006 0.000 0.242 435 G HA3 0.532 4.488 3.960 -0.006 0.000 0.242 435 G C -1.071 173.907 174.900 0.130 0.000 1.247 435 G CA -0.118 45.149 45.100 0.278 0.000 0.840 435 G HN 1.312 nan 8.290 nan 0.000 0.578 436 L N 2.213 123.487 121.223 0.085 0.000 2.611 436 L HA 0.442 4.778 4.340 -0.006 0.000 0.263 436 L C -0.800 176.088 176.870 0.029 0.000 0.969 436 L CA -0.449 54.422 54.840 0.051 0.000 0.894 436 L CB 2.118 44.206 42.059 0.048 0.000 1.229 436 L HN 0.351 nan 8.230 nan 0.000 0.416 437 V N 3.986 123.916 119.914 0.027 0.000 2.435 437 V HA 0.829 4.945 4.120 -0.006 0.000 0.290 437 V C 0.645 176.746 176.094 0.013 0.000 1.030 437 V CA -0.309 62.003 62.300 0.020 0.000 0.881 437 V CB 1.427 33.266 31.823 0.026 0.000 0.983 437 V HN 0.876 nan 8.190 nan 0.000 0.445 438 A N 3.249 126.076 122.820 0.011 0.000 2.354 438 A HA 0.510 4.827 4.320 -0.006 0.000 0.269 438 A C 1.293 178.886 177.584 0.016 0.000 1.109 438 A CA 0.247 52.290 52.037 0.010 0.000 0.800 438 A CB 0.717 19.723 19.000 0.010 0.000 1.045 438 A HN 1.166 nan 8.150 nan 0.000 0.489 439 S N 1.032 116.743 115.700 0.018 0.000 2.489 439 S HA 0.052 4.519 4.470 -0.006 0.000 0.228 439 S C 0.549 175.164 174.600 0.025 0.000 0.995 439 S CA 0.864 59.081 58.200 0.027 0.000 0.934 439 S CB -0.401 62.822 63.200 0.038 0.000 0.771 439 S HN 0.964 nan 8.310 nan 0.000 0.522 440 Q N -0.586 119.226 119.800 0.020 0.000 2.522 440 Q HA 0.469 4.805 4.340 -0.006 0.000 0.285 440 Q C -1.699 174.312 176.000 0.018 0.000 0.982 440 Q CA -1.281 54.534 55.803 0.019 0.000 0.805 440 Q CB 0.938 29.688 28.738 0.019 0.000 1.457 440 Q HN -0.083 nan 8.270 nan 0.000 0.394 441 K N 1.442 121.854 120.400 0.019 0.000 2.414 441 K HA 0.198 4.514 4.320 -0.006 0.000 0.272 441 K C -0.488 176.123 176.600 0.019 0.000 0.993 441 K CA 0.497 56.796 56.287 0.020 0.000 0.964 441 K CB 0.148 32.661 32.500 0.022 0.000 0.925 441 K HN 0.843 nan 8.250 nan 0.000 0.487 442 N N -0.764 117.949 118.700 0.022 0.000 3.020 442 N HA 0.156 4.892 4.740 -0.006 0.000 0.248 442 N C -1.100 174.425 175.510 0.026 0.000 1.480 442 N CA -0.782 52.279 53.050 0.019 0.000 0.874 442 N CB 0.816 39.312 38.487 0.015 0.000 1.433 442 N HN 0.194 nan 8.380 nan 0.000 0.530 443 D N -0.282 120.132 120.400 0.022 0.000 2.340 443 D HA 0.225 4.861 4.640 -0.006 0.000 0.217 443 D C -0.096 176.230 176.300 0.043 0.000 1.081 443 D CA 0.180 54.198 54.000 0.029 0.000 0.842 443 D CB 0.082 40.889 40.800 0.012 0.000 0.934 443 D HN 0.367 nan 8.370 nan 0.000 0.511 444 L N 0.713 121.962 121.223 0.042 0.000 2.399 444 L HA 0.313 4.649 4.340 -0.006 0.000 0.265 444 L C 0.296 177.215 176.870 0.083 0.000 1.089 444 L CA -0.511 54.362 54.840 0.055 0.000 0.802 444 L CB 1.095 43.174 42.059 0.034 0.000 1.180 444 L HN -0.264 nan 8.230 nan 0.000 0.454 445 D N 1.807 122.275 120.400 0.112 0.000 2.308 445 D HA 0.615 5.251 4.640 -0.006 0.000 0.242 445 D C -0.705 175.658 176.300 0.105 0.000 1.059 445 D CA -0.074 54.002 54.000 0.126 0.000 0.830 445 D CB 2.324 43.247 40.800 0.204 0.000 1.161 445 D HN 0.581 nan 8.370 nan 0.000 0.494 446 A N 1.609 124.475 122.820 0.077 0.000 2.515 446 A HA 0.698 5.014 4.320 -0.006 0.000 0.298 446 A C -1.394 176.230 177.584 0.066 0.000 1.059 446 A CA -0.759 51.326 52.037 0.081 0.000 0.698 446 A CB 2.223 21.261 19.000 0.063 0.000 1.289 446 A HN 0.348 nan 8.150 nan 0.000 0.404 447 V N 0.447 120.417 119.914 0.094 0.000 2.932 447 V HA 0.845 4.961 4.120 -0.006 0.000 0.307 447 V C -0.582 175.570 176.094 0.096 0.000 1.147 447 V CA 0.189 62.537 62.300 0.079 0.000 0.951 447 V CB 1.949 33.835 31.823 0.106 0.000 1.031 447 V HN 2.049 nan 8.190 nan 0.000 0.426 448 A N 6.000 128.868 122.820 0.079 0.000 2.365 448 A HA 1.004 5.321 4.320 -0.006 0.000 0.318 448 A C -1.605 176.022 177.584 0.071 0.000 1.091 448 A CA -0.540 51.539 52.037 0.071 0.000 0.763 448 A CB 1.514 20.556 19.000 0.071 0.000 1.248 448 A HN 0.895 nan 8.150 nan 0.000 0.442 449 L N 0.874 122.120 121.223 0.039 0.000 2.415 449 L HA 0.659 4.996 4.340 -0.006 0.000 0.256 449 L C -0.362 176.499 176.870 -0.016 0.000 1.010 449 L CA -0.146 54.728 54.840 0.057 0.000 0.826 449 L CB 2.068 44.203 42.059 0.127 0.000 1.405 449 L HN 0.739 nan 8.230 nan 0.000 0.410 450 M N 0.556 120.161 119.600 0.007 0.000 2.311 450 M HA 0.441 4.917 4.480 -0.006 0.000 0.325 450 M C -0.599 175.749 176.300 0.080 0.000 1.061 450 M CA -0.463 54.810 55.300 -0.046 0.000 0.957 450 M CB 1.618 34.173 32.600 -0.076 0.000 1.646 450 M HN 0.546 nan 8.290 nan 0.000 0.434 451 H N 2.562 121.567 119.070 -0.108 0.000 2.836 451 H HA 0.012 4.565 4.556 -0.006 0.000 0.368 451 H C -1.600 173.683 175.328 -0.075 0.000 1.164 451 H CA -1.378 54.624 56.048 -0.076 0.000 1.425 451 H CB 0.339 30.042 29.762 -0.098 0.000 1.414 451 H HN 0.436 nan 8.280 nan 0.000 0.614 452 P HA -0.215 nan 4.420 nan 0.000 0.217 452 P C 0.956 178.253 177.300 -0.005 0.000 1.151 452 P CA 1.740 64.847 63.100 0.012 0.000 0.849 452 P CB 0.041 31.738 31.700 -0.006 0.000 0.787 453 D N -2.120 118.277 120.400 -0.005 0.000 2.378 453 D HA 0.012 4.648 4.640 -0.006 0.000 0.227 453 D C 1.477 177.702 176.300 -0.124 0.000 1.012 453 D CA 1.097 55.060 54.000 -0.061 0.000 0.905 453 D CB -0.847 39.910 40.800 -0.072 0.000 0.895 453 D HN 0.286 nan 8.370 nan 0.000 0.532 454 G N -0.274 108.455 108.800 -0.119 0.000 2.259 454 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.217 454 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.217 454 G C 0.457 175.193 174.900 -0.274 0.000 1.001 454 G CA 0.270 45.272 45.100 -0.163 0.000 0.627 454 G HN 0.839 nan 8.290 nan 0.000 0.501 455 S N 0.419 115.869 115.700 -0.416 0.000 2.600 455 S HA 0.783 5.250 4.470 -0.006 0.000 0.265 455 S C 0.413 174.607 174.600 -0.678 0.000 1.325 455 S CA 0.641 58.463 58.200 -0.630 0.000 1.002 455 S CB 1.933 64.586 63.200 -0.912 0.000 0.921 455 S HN 1.940 nan 8.310 nan 0.000 0.554 456 A N 0.522 122.799 122.820 -0.905 0.000 2.320 456 A HA 0.789 5.105 4.320 -0.006 0.000 0.334 456 A C -0.545 176.476 177.584 -0.937 0.000 1.147 456 A CA -0.853 50.564 52.037 -1.034 0.000 0.820 456 A CB 1.350 19.360 19.000 -1.650 0.000 1.218 456 A HN 1.500 nan 8.150 nan 0.000 0.482 457 V N 2.380 121.953 119.914 -0.568 0.000 2.686 457 V HA 0.676 4.792 4.120 -0.006 0.000 0.306 457 V C -1.431 174.610 176.094 -0.089 0.000 1.065 457 V CA -0.355 61.795 62.300 -0.250 0.000 0.894 457 V CB 1.858 33.676 31.823 -0.008 0.000 1.004 457 V HN 0.812 nan 8.190 nan 0.000 0.424 458 V N 6.804 126.767 119.914 0.081 0.000 2.577 458 V HA 0.571 4.687 4.120 -0.006 0.000 0.303 458 V C -0.423 175.790 176.094 0.198 0.000 1.042 458 V CA -0.553 61.855 62.300 0.181 0.000 0.872 458 V CB 2.092 34.091 31.823 0.293 0.000 0.998 458 V HN 0.728 nan 8.190 nan 0.000 0.423 459 V N 5.227 125.207 119.914 0.110 0.000 2.483 459 V HA 0.641 4.757 4.120 -0.006 0.000 0.295 459 V C -0.363 175.794 176.094 0.104 0.000 1.035 459 V CA -0.601 61.713 62.300 0.024 0.000 0.896 459 V CB 1.967 33.628 31.823 -0.270 0.000 0.986 459 V HN 0.588 nan 8.190 nan 0.000 0.447 460 V N 5.522 125.504 119.914 0.114 0.000 2.525 460 V HA 0.483 4.600 4.120 -0.006 0.000 0.299 460 V C -0.753 175.375 176.094 0.056 0.000 1.034 460 V CA -0.483 61.885 62.300 0.113 0.000 0.863 460 V CB 1.732 33.655 31.823 0.166 0.000 0.999 460 V HN 0.703 nan 8.190 nan 0.000 0.423 461 L N 4.571 125.847 121.223 0.088 0.000 2.322 461 L HA 0.715 5.052 4.340 -0.006 0.000 0.281 461 L C -0.480 176.456 176.870 0.110 0.000 1.014 461 L CA 0.056 54.965 54.840 0.116 0.000 0.815 461 L CB 1.788 43.964 42.059 0.196 0.000 1.247 461 L HN 0.609 nan 8.230 nan 0.000 0.421 462 N N 3.716 122.482 118.700 0.111 0.000 2.564 462 N HA 0.356 5.092 4.740 -0.006 0.000 0.248 462 N C 0.071 175.662 175.510 0.135 0.000 0.986 462 N CA -0.260 52.834 53.050 0.073 0.000 0.921 462 N CB 0.959 39.442 38.487 -0.006 0.000 1.136 462 N HN 0.698 nan 8.380 nan 0.000 0.509 463 R N 0.484 121.061 120.500 0.127 0.000 2.317 463 R HA 0.099 4.436 4.340 -0.006 0.000 0.208 463 R C 0.513 176.860 176.300 0.077 0.000 0.914 463 R CA -0.009 56.211 56.100 0.201 0.000 1.060 463 R CB 0.172 30.566 30.300 0.157 0.000 1.015 463 R HN 0.556 nan 8.270 nan 0.000 0.498 464 S N -0.636 114.991 115.700 -0.123 0.000 2.672 464 S HA 0.107 4.573 4.470 -0.006 0.000 0.276 464 S C 1.220 175.398 174.600 -0.703 0.000 1.207 464 S CA -0.501 57.547 58.200 -0.253 0.000 1.002 464 S CB 1.876 65.001 63.200 -0.124 0.000 0.998 464 S HN 0.136 nan 8.310 nan 0.000 0.542 465 S N 0.408 115.748 115.700 -0.599 0.000 2.489 465 S HA 0.086 4.552 4.470 -0.006 0.000 0.228 465 S C 0.288 174.721 174.600 -0.279 0.000 0.995 465 S CA 0.080 57.930 58.200 -0.583 0.000 0.934 465 S CB -0.589 62.546 63.200 -0.109 0.000 0.771 465 S HN 0.724 nan 8.310 nan 0.000 0.522 466 K N 2.293 122.576 120.400 -0.195 0.000 2.227 466 K HA 0.325 4.641 4.320 -0.006 0.000 0.280 466 K C -1.137 175.409 176.600 -0.090 0.000 1.041 466 K CA -0.691 55.535 56.287 -0.102 0.000 0.905 466 K CB 0.582 33.045 32.500 -0.062 0.000 1.068 466 K HN 0.128 nan 8.250 nan 0.000 0.470 467 D N 1.650 122.016 120.400 -0.056 0.000 2.472 467 D HA 0.031 4.667 4.640 -0.006 0.000 0.237 467 D C -0.492 175.791 176.300 -0.028 0.000 1.141 467 D CA 0.158 54.137 54.000 -0.035 0.000 0.875 467 D CB 0.788 41.582 40.800 -0.011 0.000 1.192 467 D HN 0.012 nan 8.370 nan 0.000 0.450 468 V N 4.396 124.295 119.914 -0.025 0.000 2.409 468 V HA 0.273 4.389 4.120 -0.006 0.000 0.290 468 V C -2.263 173.825 176.094 -0.009 0.000 1.017 468 V CA -1.673 60.616 62.300 -0.018 0.000 0.841 468 V CB 1.873 33.681 31.823 -0.024 0.000 1.003 468 V HN 0.394 nan 8.190 nan 0.000 0.426 469 P HA 0.471 nan 4.420 nan 0.000 0.271 469 P C -0.846 176.447 177.300 -0.012 0.000 1.216 469 P CA -0.047 63.056 63.100 0.004 0.000 0.776 469 P CB 0.713 32.421 31.700 0.012 0.000 0.881 470 L N -0.851 120.353 121.223 -0.032 0.000 2.671 470 L HA 0.782 5.118 4.340 -0.006 0.000 0.259 470 L C -1.355 175.432 176.870 -0.137 0.000 1.021 470 L CA -0.568 54.229 54.840 -0.072 0.000 0.871 470 L CB 2.050 44.063 42.059 -0.076 0.000 1.472 470 L HN 0.097 nan 8.230 nan 0.000 0.410 471 T N 1.957 116.398 114.554 -0.189 0.000 2.861 471 T HA 0.698 5.045 4.350 -0.006 0.000 0.287 471 T C -0.446 174.099 174.700 -0.258 0.000 1.003 471 T CA -0.212 61.726 62.100 -0.271 0.000 0.977 471 T CB 1.508 70.084 68.868 -0.486 0.000 0.996 471 T HN 0.510 nan 8.240 nan 0.000 0.448 472 I N 2.643 123.011 120.570 -0.337 0.000 2.354 472 I HA 0.436 4.602 4.170 -0.006 0.000 0.292 472 I C 0.189 176.095 176.117 -0.351 0.000 0.989 472 I CA -0.755 60.347 61.300 -0.329 0.000 1.188 472 I CB 1.490 39.225 38.000 -0.443 0.000 1.342 472 I HN 0.325 nan 8.210 nan 0.000 0.457 473 K N 5.092 125.318 120.400 -0.290 0.000 2.235 473 K HA 0.301 4.617 4.320 -0.006 0.000 0.266 473 K C -1.339 175.062 176.600 -0.332 0.000 0.980 473 K CA -0.502 55.496 56.287 -0.482 0.000 0.849 473 K CB 1.228 33.473 32.500 -0.424 0.000 1.098 473 K HN 0.497 nan 8.250 nan 0.000 0.445 474 D N 6.177 126.353 120.400 -0.373 0.000 2.471 474 D HA 0.228 4.864 4.640 -0.006 0.000 0.245 474 D C -1.700 174.490 176.300 -0.184 0.000 1.116 474 D CA -2.438 51.488 54.000 -0.123 0.000 0.853 474 D CB 1.908 42.784 40.800 0.128 0.000 1.123 474 D HN 0.304 nan 8.370 nan 0.000 0.540 475 P HA -0.108 nan 4.420 nan 0.000 0.221 475 P C 1.017 178.283 177.300 -0.056 0.000 1.145 475 P CA 0.621 63.653 63.100 -0.113 0.000 0.795 475 P CB 0.249 31.913 31.700 -0.061 0.000 0.775 476 A N -0.120 122.694 122.820 -0.010 0.000 2.067 476 A HA -0.026 4.290 4.320 -0.006 0.000 0.219 476 A C 2.062 179.663 177.584 0.028 0.000 1.158 476 A CA 2.128 54.179 52.037 0.024 0.000 0.661 476 A CB -0.880 18.155 19.000 0.058 0.000 0.801 476 A HN 0.263 nan 8.150 nan 0.000 0.452 477 V N -6.662 113.249 119.914 -0.005 0.000 3.221 477 V HA 0.624 4.741 4.120 -0.006 0.000 0.254 477 V C 0.925 176.972 176.094 -0.078 0.000 1.586 477 V CA 0.764 63.061 62.300 -0.005 0.000 1.074 477 V CB -0.373 31.485 31.823 0.058 0.000 0.912 477 V HN 1.595 nan 8.190 nan 0.000 0.426 478 G N 0.783 109.455 108.800 -0.213 0.000 2.255 478 G HA2 0.151 4.107 3.960 -0.006 0.000 0.216 478 G HA3 0.151 4.107 3.960 -0.006 0.000 0.216 478 G C -1.391 173.177 174.900 -0.553 0.000 1.307 478 G CA -0.251 44.694 45.100 -0.258 0.000 1.162 478 G HN 0.436 nan 8.290 nan 0.000 0.494 479 F N 0.864 120.720 119.950 -0.157 0.000 2.520 479 F HA 0.709 5.233 4.527 -0.006 0.000 0.322 479 F C 0.484 176.114 175.800 -0.284 0.000 1.103 479 F CA -0.815 57.048 58.000 -0.228 0.000 0.926 479 F CB 2.042 40.950 39.000 -0.152 0.000 1.154 479 F HN 0.335 nan 8.300 nan 0.000 0.453 480 L N 2.595 123.633 121.223 -0.308 0.000 2.265 480 L HA 0.489 4.826 4.340 -0.006 0.000 0.289 480 L C -0.515 176.151 176.870 -0.340 0.000 1.033 480 L CA -0.622 53.940 54.840 -0.463 0.000 0.814 480 L CB 1.277 42.716 42.059 -1.034 0.000 1.203 480 L HN 0.557 nan 8.230 nan 0.000 0.423 481 E N 2.028 122.144 120.200 -0.139 0.000 2.146 481 E HA 0.479 4.825 4.350 -0.006 0.000 0.282 481 E C -0.370 176.202 176.600 -0.047 0.000 0.989 481 E CA 0.111 56.466 56.400 -0.075 0.000 0.799 481 E CB 1.640 31.354 29.700 0.024 0.000 1.088 481 E HN 0.584 nan 8.360 nan 0.000 0.397 482 T N 2.704 117.215 114.554 -0.072 0.000 2.681 482 T HA 0.649 4.996 4.350 -0.006 0.000 0.296 482 T C -1.388 173.348 174.700 0.061 0.000 1.157 482 T CA -0.603 61.516 62.100 0.033 0.000 1.025 482 T CB 0.605 69.482 68.868 0.015 0.000 1.441 482 T HN 0.353 nan 8.240 nan 0.000 0.504 483 I N 1.673 122.329 120.570 0.142 0.000 2.582 483 I HA 0.420 4.586 4.170 -0.006 0.000 0.292 483 I C -0.474 175.709 176.117 0.110 0.000 1.066 483 I CA -0.940 60.419 61.300 0.098 0.000 1.053 483 I CB 2.292 40.346 38.000 0.091 0.000 1.241 483 I HN 0.529 nan 8.210 nan 0.000 0.421 484 S N 7.283 122.977 115.700 -0.011 0.000 2.464 484 S HA 0.459 4.926 4.470 -0.006 0.000 0.313 484 S C -2.439 172.108 174.600 -0.089 0.000 1.078 484 S CA -1.495 56.608 58.200 -0.160 0.000 1.096 484 S CB 0.281 63.400 63.200 -0.134 0.000 1.032 484 S HN 0.221 nan 8.310 nan 0.000 0.498 485 P HA 0.192 nan 4.420 nan 0.000 0.269 485 P C 0.401 177.678 177.300 -0.038 0.000 1.215 485 P CA -0.114 62.980 63.100 -0.009 0.000 0.780 485 P CB 0.293 32.021 31.700 0.048 0.000 0.898 486 G N 1.067 109.822 108.800 -0.076 0.000 2.484 486 G HA2 0.038 3.995 3.960 -0.006 0.000 0.235 486 G HA3 0.038 3.995 3.960 -0.006 0.000 0.235 486 G C -0.647 174.202 174.900 -0.085 0.000 1.282 486 G CA -0.234 44.742 45.100 -0.206 0.000 0.857 486 G HN 0.598 nan 8.290 nan 0.000 0.571 487 Y N -0.291 120.083 120.300 0.124 0.000 3.078 487 Y HA -0.259 4.287 4.550 -0.006 0.000 0.202 487 Y C 1.256 177.269 175.900 0.189 0.000 1.322 487 Y CA 0.429 58.662 58.100 0.222 0.000 1.118 487 Y CB -1.946 36.496 38.460 -0.030 0.000 1.343 487 Y HN 0.882 nan 8.280 nan 0.000 0.499 488 S N -0.192 115.721 115.700 0.355 0.000 2.667 488 S HA 0.900 5.366 4.470 -0.006 0.000 0.292 488 S C -0.726 174.055 174.600 0.302 0.000 1.126 488 S CA -0.940 57.461 58.200 0.335 0.000 0.881 488 S CB 3.367 66.650 63.200 0.139 0.000 1.132 488 S HN 0.427 nan 8.310 nan 0.000 0.492 489 I N 0.679 121.366 120.570 0.194 0.000 2.619 489 I HA 0.523 4.689 4.170 -0.006 0.000 0.292 489 I C -1.567 174.527 176.117 -0.038 0.000 1.100 489 I CA -0.571 60.674 61.300 -0.091 0.000 1.043 489 I CB 1.745 39.490 38.000 -0.424 0.000 1.239 489 I HN 0.899 nan 8.210 nan 0.000 0.420 490 H N 4.327 123.293 119.070 -0.173 0.000 2.637 490 H HA 0.448 5.000 4.556 -0.006 0.000 0.363 490 H C -1.024 174.225 175.328 -0.132 0.000 1.131 490 H CA -0.974 54.987 56.048 -0.145 0.000 1.183 490 H CB 2.344 31.950 29.762 -0.260 0.000 1.637 490 H HN 0.419 nan 8.280 nan 0.000 0.531 491 T N 2.812 117.380 114.554 0.024 0.000 2.797 491 T HA 0.287 4.633 4.350 -0.006 0.000 0.279 491 T C -0.930 173.587 174.700 -0.305 0.000 0.991 491 T CA -0.607 61.427 62.100 -0.110 0.000 0.979 491 T CB 0.576 69.319 68.868 -0.209 0.000 0.943 491 T HN 0.310 nan 8.240 nan 0.000 0.444 492 Y N 2.054 122.402 120.300 0.079 0.000 2.377 492 Y HA 0.670 5.216 4.550 -0.006 0.000 0.339 492 Y C -0.112 175.902 175.900 0.190 0.000 1.011 492 Y CA -1.138 57.072 58.100 0.182 0.000 1.093 492 Y CB 1.333 39.932 38.460 0.232 0.000 1.201 492 Y HN 0.358 nan 8.280 nan 0.000 0.455 493 L N 3.506 124.980 121.223 0.419 0.000 2.410 493 L HA 0.599 4.935 4.340 -0.006 0.000 0.270 493 L C -1.390 175.794 176.870 0.522 0.000 0.983 493 L CA -0.738 54.249 54.840 0.245 0.000 0.822 493 L CB 1.801 43.942 42.059 0.138 0.000 1.285 493 L HN 0.822 nan 8.230 nan 0.000 0.409 494 W N 0.711 122.109 121.300 0.163 0.000 3.248 494 W HA 0.556 5.212 4.660 -0.006 0.000 0.311 494 W C -1.272 175.391 176.519 0.240 0.000 1.258 494 W CA -0.856 56.635 57.345 0.243 0.000 1.191 494 W CB 0.412 29.997 29.460 0.208 0.000 1.389 494 W HN 0.261 nan 8.180 nan 0.000 0.561 495 H N 1.585 120.819 119.070 0.273 0.000 2.562 495 H HA 0.423 4.975 4.556 -0.006 0.000 0.352 495 H C 0.820 176.281 175.328 0.222 0.000 1.125 495 H CA -0.382 55.737 56.048 0.119 0.000 1.379 495 H CB 1.454 31.281 29.762 0.107 0.000 1.464 495 H HN 0.454 nan 8.280 nan 0.000 0.563 496 R N 1.684 122.253 120.500 0.115 0.000 2.432 496 R HA 0.099 4.435 4.340 -0.006 0.000 0.260 496 R C 0.224 176.588 176.300 0.106 0.000 0.935 496 R CA -0.167 56.020 56.100 0.146 0.000 1.080 496 R CB 0.489 30.799 30.300 0.016 0.000 1.155 496 R HN 0.673 nan 8.270 nan 0.000 0.531 497 Q N 0.000 119.871 119.800 0.118 0.000 2.315 497 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 497 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 497 Q CB 0.000 28.796 28.738 0.096 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481