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 3gxf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.547 177.584 -0.061 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.022 0.000 0.831 2 R N 0.927 121.357 120.500 -0.117 0.000 2.532 2 R HA 0.519 4.854 4.340 -0.007 0.000 0.297 2 R C -3.146 173.109 176.300 -0.075 0.000 0.984 2 R CA -1.742 54.289 56.100 -0.115 0.000 0.884 2 R CB 2.475 32.583 30.300 -0.319 0.000 1.182 2 R HN 0.243 nan 8.270 nan 0.000 0.442 3 P HA 0.091 nan 4.420 nan 0.000 0.276 3 P C 0.063 177.420 177.300 0.096 0.000 1.252 3 P CA -0.620 62.502 63.100 0.036 0.000 0.802 3 P CB 0.685 32.410 31.700 0.042 0.000 1.035 4 c N 2.946 121.568 118.600 0.038 0.000 2.648 4 c HA 0.174 4.740 4.570 -0.007 0.000 0.415 4 c C 0.546 174.668 174.090 0.053 0.000 1.366 4 c CA -0.536 55.825 56.329 0.055 0.000 1.756 4 c CB -2.001 40.501 42.510 -0.014 0.000 2.549 4 c HN 0.248 nan 8.230 nan 0.000 0.597 5 I N 9.772 130.381 120.570 0.066 0.000 2.294 5 I HA 0.278 4.444 4.170 -0.007 0.000 0.295 5 I C -1.531 174.590 176.117 0.008 0.000 1.098 5 I CA -2.774 58.510 61.300 -0.026 0.000 1.277 5 I CB 0.177 38.099 38.000 -0.129 0.000 1.434 5 I HN 0.575 nan 8.210 nan 0.000 0.498 6 P HA 0.330 nan 4.420 nan 0.000 0.282 6 P C -0.734 176.571 177.300 0.008 0.000 1.249 6 P CA -0.648 62.464 63.100 0.019 0.000 0.806 6 P CB 1.792 33.489 31.700 -0.004 0.000 0.984 7 K N 0.863 121.286 120.400 0.038 0.000 2.468 7 K HA 0.450 4.765 4.320 -0.007 0.000 0.252 7 K C -1.054 175.523 176.600 -0.039 0.000 0.932 7 K CA -0.596 55.666 56.287 -0.041 0.000 0.794 7 K CB 1.699 34.182 32.500 -0.029 0.000 1.241 7 K HN 0.323 nan 8.250 nan 0.000 0.428 8 S N 3.348 118.954 115.700 -0.157 0.000 2.462 8 S HA 0.478 4.944 4.470 -0.007 0.000 0.294 8 S C -0.618 173.814 174.600 -0.279 0.000 1.144 8 S CA -0.560 57.581 58.200 -0.099 0.000 1.088 8 S CB 0.268 63.422 63.200 -0.076 0.000 1.009 8 S HN 0.547 nan 8.310 nan 0.000 0.484 9 F N 2.860 122.797 119.950 -0.022 0.000 2.791 9 F HA 0.379 4.902 4.527 -0.007 0.000 0.308 9 F C 1.593 177.322 175.800 -0.117 0.000 1.138 9 F CA -0.003 57.978 58.000 -0.031 0.000 1.294 9 F CB 0.547 39.560 39.000 0.021 0.000 0.975 9 F HN 0.906 nan 8.300 nan 0.000 0.512 10 G N -0.268 108.505 108.800 -0.045 0.000 2.160 10 G HA2 -0.325 3.630 3.960 -0.007 0.000 0.244 10 G HA3 -0.325 3.630 3.960 -0.007 0.000 0.244 10 G C -0.198 174.465 174.900 -0.395 0.000 1.022 10 G CA -0.071 44.902 45.100 -0.211 0.000 0.741 10 G HN 0.396 nan 8.290 nan 0.000 0.508 11 Y N -0.408 119.936 120.300 0.075 0.000 2.679 11 Y HA 0.517 5.063 4.550 -0.007 0.000 0.331 11 Y C 2.040 177.973 175.900 0.055 0.000 1.183 11 Y CA -0.026 58.114 58.100 0.066 0.000 1.290 11 Y CB 0.643 39.150 38.460 0.078 0.000 1.489 11 Y HN 0.228 nan 8.280 nan 0.000 0.583 12 S N -1.458 114.382 115.700 0.234 0.000 2.481 12 S HA 0.044 4.510 4.470 -0.007 0.000 0.231 12 S C 0.663 175.313 174.600 0.082 0.000 0.996 12 S CA 0.785 59.049 58.200 0.107 0.000 0.942 12 S CB -0.074 63.167 63.200 0.067 0.000 0.768 12 S HN 0.434 nan 8.310 nan 0.000 0.520 13 S N -0.373 115.429 115.700 0.170 0.000 2.911 13 S HA 0.721 5.187 4.470 -0.007 0.000 0.319 13 S C -0.926 173.777 174.600 0.173 0.000 1.154 13 S CA -0.218 58.065 58.200 0.139 0.000 0.857 13 S CB 1.126 64.469 63.200 0.239 0.000 1.279 13 S HN 0.710 nan 8.310 nan 0.000 0.593 14 V N 0.948 120.959 119.914 0.162 0.000 2.850 14 V HA 0.931 5.046 4.120 -0.007 0.000 0.315 14 V C 0.201 176.423 176.094 0.213 0.000 1.064 14 V CA -0.576 61.818 62.300 0.156 0.000 0.979 14 V CB 0.961 32.833 31.823 0.082 0.000 1.039 14 V HN 0.861 nan 8.190 nan 0.000 0.452 15 V N -0.022 120.031 119.914 0.231 0.000 3.134 15 V HA 0.659 4.775 4.120 -0.007 0.000 0.313 15 V C 0.129 176.362 176.094 0.231 0.000 1.069 15 V CA -0.470 61.985 62.300 0.258 0.000 1.048 15 V CB 1.238 33.217 31.823 0.260 0.000 1.119 15 V HN 1.082 nan 8.190 nan 0.000 0.461 16 c N 2.204 120.954 118.600 0.251 0.000 2.281 16 c HA 0.664 5.229 4.570 -0.007 0.000 0.325 16 c C 0.237 174.409 174.090 0.138 0.000 1.282 16 c CA -0.636 55.797 56.329 0.173 0.000 1.640 16 c CB 0.242 42.867 42.510 0.191 0.000 2.288 16 c HN 0.763 nan 8.230 nan 0.000 0.507 17 V N 3.189 123.169 119.914 0.110 0.000 2.461 17 V HA 0.380 4.495 4.120 -0.007 0.000 0.275 17 V C 0.236 176.228 176.094 -0.169 0.000 1.047 17 V CA -0.075 62.252 62.300 0.044 0.000 0.955 17 V CB 0.533 32.426 31.823 0.116 0.000 0.988 17 V HN 1.059 nan 8.190 nan 0.000 0.471 18 c N 5.205 123.490 118.600 -0.526 0.000 2.802 18 c HA 0.836 5.402 4.570 -0.007 0.000 0.307 18 c C 0.107 173.741 174.090 -0.760 0.000 1.222 18 c CA -0.741 55.123 56.329 -0.776 0.000 1.580 18 c CB 1.611 43.199 42.510 -1.538 0.000 2.119 18 c HN 1.087 nan 8.230 nan 0.000 0.479 19 N N 0.313 118.776 118.700 -0.394 0.000 3.574 19 N HA 0.522 5.257 4.740 -0.007 0.000 0.340 19 N C 0.206 175.698 175.510 -0.031 0.000 1.650 19 N CA -0.092 52.855 53.050 -0.171 0.000 0.762 19 N CB 0.164 38.590 38.487 -0.101 0.000 2.206 19 N HN 0.507 nan 8.380 nan 0.000 0.621 20 A N -1.171 121.658 122.820 0.014 0.000 2.066 20 A HA 0.060 4.375 4.320 -0.007 0.000 0.218 20 A C 1.330 178.939 177.584 0.042 0.000 1.157 20 A CA 2.166 54.230 52.037 0.045 0.000 0.670 20 A CB -1.094 17.926 19.000 0.034 0.000 0.804 20 A HN 0.874 nan 8.150 nan 0.000 0.453 21 T N -6.238 108.341 114.554 0.042 0.000 3.043 21 T HA 0.396 4.741 4.350 -0.007 0.000 0.272 21 T C -0.235 174.520 174.700 0.092 0.000 0.990 21 T CA -0.188 61.944 62.100 0.055 0.000 0.897 21 T CB -0.145 68.755 68.868 0.054 0.000 1.111 21 T HN 0.273 nan 8.240 nan 0.000 0.529 22 Y N 0.054 120.314 120.300 -0.068 0.000 2.390 22 Y HA 0.552 5.098 4.550 -0.007 0.000 0.324 22 Y C -1.584 174.228 175.900 -0.147 0.000 1.151 22 Y CA -1.373 56.673 58.100 -0.091 0.000 1.053 22 Y CB 1.701 40.105 38.460 -0.094 0.000 1.277 22 Y HN 0.341 nan 8.280 nan 0.000 0.432 23 c N 6.089 124.371 118.600 -0.529 0.000 3.171 23 c HA 0.385 4.950 4.570 -0.007 0.000 0.336 23 c C -1.500 172.278 174.090 -0.521 0.000 1.198 23 c CA -0.787 55.335 56.329 -0.344 0.000 1.319 23 c CB 1.019 43.428 42.510 -0.167 0.000 1.682 23 c HN 0.915 nan 8.230 nan 0.000 0.497 24 D N 2.726 122.965 120.400 -0.268 0.000 2.345 24 D HA 0.494 5.130 4.640 -0.007 0.000 0.247 24 D C -0.174 175.966 176.300 -0.266 0.000 1.108 24 D CA 0.228 54.087 54.000 -0.235 0.000 0.894 24 D CB 1.405 42.157 40.800 -0.079 0.000 1.203 24 D HN 0.806 nan 8.370 nan 0.000 0.430 25 S N -0.038 115.462 115.700 -0.334 0.000 2.688 25 S HA 0.678 5.144 4.470 -0.007 0.000 0.275 25 S C -1.054 173.262 174.600 -0.474 0.000 1.175 25 S CA -1.018 56.982 58.200 -0.334 0.000 0.818 25 S CB 0.864 63.978 63.200 -0.143 0.000 1.157 25 S HN 0.403 nan 8.310 nan 0.000 0.482 26 F N 0.830 120.796 119.950 0.027 0.000 2.523 26 F HA 0.545 5.067 4.527 -0.007 0.000 0.329 26 F C 0.603 176.415 175.800 0.021 0.000 1.061 26 F CA -0.792 57.236 58.000 0.045 0.000 0.967 26 F CB 0.884 39.911 39.000 0.046 0.000 1.218 26 F HN 0.478 nan 8.300 nan 0.000 0.480 27 D N 1.295 121.828 120.400 0.223 0.000 2.358 27 D HA 0.210 4.846 4.640 -0.007 0.000 0.244 27 D C -2.335 174.029 176.300 0.108 0.000 1.163 27 D CA -1.049 53.019 54.000 0.113 0.000 0.945 27 D CB 0.370 41.212 40.800 0.070 0.000 1.152 27 D HN 0.075 nan 8.370 nan 0.000 0.451 28 P HA 0.083 nan 4.420 nan 0.000 0.265 28 P C -2.348 174.942 177.300 -0.017 0.000 1.187 28 P CA -0.621 62.496 63.100 0.028 0.000 0.766 28 P CB -0.283 31.429 31.700 0.019 0.000 0.820 29 P HA 0.264 nan 4.420 nan 0.000 0.278 29 P C -0.949 176.128 177.300 -0.371 0.000 1.238 29 P CA 0.001 62.967 63.100 -0.223 0.000 0.794 29 P CB 0.851 32.485 31.700 -0.110 0.000 0.955 30 T N 1.924 116.024 114.554 -0.757 0.000 3.435 30 T HA 0.498 4.844 4.350 -0.007 0.000 0.344 30 T C -1.325 173.001 174.700 -0.624 0.000 1.211 30 T CA -0.105 61.728 62.100 -0.446 0.000 1.104 30 T CB 0.272 69.024 68.868 -0.193 0.000 1.196 30 T HN 0.109 nan 8.240 nan 0.000 0.471 31 F N 3.532 123.518 119.950 0.059 0.000 2.556 31 F HA 0.619 5.142 4.527 -0.007 0.000 0.314 31 F C -1.893 173.823 175.800 -0.139 0.000 1.106 31 F CA -1.981 56.007 58.000 -0.020 0.000 0.911 31 F CB 1.336 40.353 39.000 0.028 0.000 1.190 31 F HN 0.301 nan 8.300 nan 0.000 0.448 32 P HA 0.395 nan 4.420 nan 0.000 0.275 32 P C -0.570 176.626 177.300 -0.173 0.000 1.266 32 P CA -0.467 62.581 63.100 -0.087 0.000 0.793 32 P CB 0.584 32.241 31.700 -0.072 0.000 1.074 33 A N 0.498 123.296 122.820 -0.037 0.000 2.567 33 A HA 0.048 4.363 4.320 -0.007 0.000 0.236 33 A C 0.410 178.023 177.584 0.048 0.000 1.088 33 A CA -0.251 51.811 52.037 0.042 0.000 0.776 33 A CB -0.684 18.343 19.000 0.044 0.000 1.033 33 A HN 0.635 nan 8.150 nan 0.000 0.513 34 L N 1.036 122.345 121.223 0.142 0.000 2.543 34 L HA 0.385 4.721 4.340 -0.007 0.000 0.285 34 L C 1.416 178.338 176.870 0.087 0.000 1.236 34 L CA 2.209 57.138 54.840 0.148 0.000 0.871 34 L CB 0.078 42.220 42.059 0.139 0.000 1.121 34 L HN 1.750 nan 8.230 nan 0.000 0.501 35 G N 1.962 110.811 108.800 0.081 0.000 2.195 35 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.246 35 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.246 35 G C 0.377 175.297 174.900 0.034 0.000 0.984 35 G CA 0.211 45.337 45.100 0.043 0.000 0.633 35 G HN 0.897 nan 8.290 nan 0.000 0.525 36 T N 0.624 115.203 114.554 0.041 0.000 2.893 36 T HA 0.691 5.037 4.350 -0.007 0.000 0.291 36 T C -0.544 174.211 174.700 0.092 0.000 1.028 36 T CA 0.024 62.116 62.100 -0.013 0.000 0.995 36 T CB 2.003 70.821 68.868 -0.083 0.000 1.051 36 T HN 0.993 nan 8.240 nan 0.000 0.470 37 F N -0.705 119.256 119.950 0.019 0.000 2.611 37 F HA 0.895 5.417 4.527 -0.007 0.000 0.324 37 F C -0.476 175.374 175.800 0.084 0.000 1.061 37 F CA -1.143 56.922 58.000 0.108 0.000 0.954 37 F CB 1.211 40.263 39.000 0.087 0.000 1.301 37 F HN 0.367 nan 8.300 nan 0.000 0.482 38 S N 1.532 117.447 115.700 0.358 0.000 2.454 38 S HA 0.533 4.998 4.470 -0.007 0.000 0.306 38 S C -0.925 173.828 174.600 0.255 0.000 1.100 38 S CA -0.834 57.461 58.200 0.160 0.000 1.087 38 S CB 1.349 64.664 63.200 0.193 0.000 1.019 38 S HN 0.733 nan 8.310 nan 0.000 0.480 39 R N 2.559 123.059 120.500 -0.000 0.000 2.393 39 R HA 0.376 4.712 4.340 -0.007 0.000 0.315 39 R C -1.845 174.190 176.300 -0.442 0.000 0.952 39 R CA -0.431 55.512 56.100 -0.261 0.000 0.842 39 R CB 0.662 30.845 30.300 -0.194 0.000 1.163 39 R HN 0.647 nan 8.270 nan 0.000 0.450 40 Y N 2.115 122.237 120.300 -0.298 0.000 2.331 40 Y HA 0.270 4.816 4.550 -0.007 0.000 0.338 40 Y C 0.082 175.996 175.900 0.024 0.000 0.992 40 Y CA -0.419 57.598 58.100 -0.138 0.000 1.121 40 Y CB 1.719 40.044 38.460 -0.225 0.000 1.184 40 Y HN 0.517 nan 8.280 nan 0.000 0.469 41 E N 2.094 122.423 120.200 0.216 0.000 2.199 41 E HA 0.569 4.915 4.350 -0.007 0.000 0.265 41 E C -1.403 175.412 176.600 0.357 0.000 0.882 41 E CA -0.540 56.036 56.400 0.294 0.000 0.759 41 E CB 1.087 30.838 29.700 0.086 0.000 1.148 41 E HN 0.577 nan 8.360 nan 0.000 0.412 42 S N 2.481 118.424 115.700 0.406 0.000 2.502 42 S HA 0.483 4.948 4.470 -0.007 0.000 0.304 42 S C -0.490 174.283 174.600 0.289 0.000 1.097 42 S CA -0.788 57.631 58.200 0.366 0.000 1.045 42 S CB 1.662 65.169 63.200 0.511 0.000 1.019 42 S HN 0.646 nan 8.310 nan 0.000 0.481 43 T N -0.618 113.958 114.554 0.036 0.000 2.930 43 T HA 0.493 4.839 4.350 -0.007 0.000 0.290 43 T C 0.917 175.040 174.700 -0.962 0.000 1.052 43 T CA -0.991 60.943 62.100 -0.276 0.000 1.017 43 T CB 1.542 70.327 68.868 -0.139 0.000 1.137 43 T HN 0.447 nan 8.240 nan 0.000 0.511 44 R N 0.473 120.196 120.500 -1.296 0.000 2.115 44 R HA -0.076 4.260 4.340 -0.007 0.000 0.230 44 R C 2.036 177.973 176.300 -0.605 0.000 1.111 44 R CA 1.784 56.983 56.100 -1.501 0.000 0.976 44 R CB -0.625 28.899 30.300 -1.292 0.000 0.870 44 R HN 0.812 nan 8.270 nan 0.000 0.445 45 S N -1.774 113.700 115.700 -0.377 0.000 2.607 45 S HA 0.117 4.583 4.470 -0.007 0.000 0.224 45 S C 1.190 175.704 174.600 -0.143 0.000 0.969 45 S CA 0.575 58.657 58.200 -0.197 0.000 0.927 45 S CB 0.733 63.859 63.200 -0.123 0.000 0.772 45 S HN 0.525 nan 8.310 nan 0.000 0.533 46 G N 0.645 109.349 108.800 -0.160 0.000 2.613 46 G HA2 -0.089 3.866 3.960 -0.007 0.000 0.199 46 G HA3 -0.089 3.866 3.960 -0.007 0.000 0.199 46 G C -0.011 174.853 174.900 -0.060 0.000 0.991 46 G CA -0.871 44.178 45.100 -0.085 0.000 0.756 46 G HN 0.444 nan 8.290 nan 0.000 0.515 47 R N 0.745 121.215 120.500 -0.050 0.000 2.543 47 R HA 0.622 4.957 4.340 -0.007 0.000 0.277 47 R C -0.264 176.048 176.300 0.019 0.000 1.074 47 R CA -0.052 56.047 56.100 -0.002 0.000 1.076 47 R CB 0.502 30.821 30.300 0.031 0.000 0.993 47 R HN -0.016 nan 8.270 nan 0.000 0.459 48 R N 3.659 124.160 120.500 0.002 0.000 2.500 48 R HA 0.173 4.508 4.340 -0.007 0.000 0.299 48 R C -0.161 176.213 176.300 0.123 0.000 1.038 48 R CA -0.630 55.426 56.100 -0.073 0.000 0.903 48 R CB 1.452 31.501 30.300 -0.419 0.000 1.177 48 R HN 0.780 nan 8.270 nan 0.000 0.455 49 M N 1.179 120.965 119.600 0.309 0.000 2.176 49 M HA -0.268 4.207 4.480 -0.007 0.000 0.186 49 M C -0.428 176.159 176.300 0.479 0.000 0.619 49 M CA 1.376 56.942 55.300 0.443 0.000 0.438 49 M CB -1.332 31.601 32.600 0.554 0.000 1.020 49 M HN 0.408 nan 8.290 nan 0.000 0.920 50 E N 0.875 121.240 120.200 0.274 0.000 2.283 50 E HA 0.476 4.821 4.350 -0.007 0.000 0.278 50 E C -0.470 176.132 176.600 0.003 0.000 1.027 50 E CA -0.765 55.721 56.400 0.143 0.000 0.843 50 E CB 1.457 31.195 29.700 0.064 0.000 1.062 50 E HN 0.321 nan 8.360 nan 0.000 0.401 51 L N 2.570 123.727 121.223 -0.109 0.000 2.289 51 L HA 0.358 4.693 4.340 -0.007 0.000 0.285 51 L C -0.506 176.205 176.870 -0.264 0.000 1.049 51 L CA 0.130 54.732 54.840 -0.397 0.000 0.804 51 L CB 1.210 42.993 42.059 -0.461 0.000 1.195 51 L HN 0.573 nan 8.230 nan 0.000 0.428 52 S N 4.708 120.228 115.700 -0.300 0.000 2.704 52 S HA 0.859 5.324 4.470 -0.007 0.000 0.296 52 S C -0.648 173.780 174.600 -0.287 0.000 1.138 52 S CA -1.006 57.057 58.200 -0.227 0.000 0.875 52 S CB 1.580 64.689 63.200 -0.152 0.000 1.151 52 S HN 0.648 nan 8.310 nan 0.000 0.500 53 M N 0.364 119.767 119.600 -0.328 0.000 2.619 53 M HA 0.752 5.228 4.480 -0.007 0.000 0.297 53 M C -0.012 175.862 176.300 -0.709 0.000 1.229 53 M CA -0.529 54.447 55.300 -0.540 0.000 0.860 53 M CB 2.576 34.960 32.600 -0.360 0.000 1.741 53 M HN 1.108 nan 8.290 nan 0.000 0.462 54 G N 0.980 108.994 108.800 -1.310 0.000 2.663 54 G HA2 0.770 4.725 3.960 -0.007 0.000 0.299 54 G HA3 0.770 4.725 3.960 -0.007 0.000 0.299 54 G C -3.382 171.201 174.900 -0.529 0.000 1.372 54 G CA -0.828 43.785 45.100 -0.812 0.000 0.781 54 G HN 0.363 nan 8.290 nan 0.000 0.491 55 P HA 0.478 nan 4.420 nan 0.000 0.286 55 P C -0.577 176.850 177.300 0.211 0.000 1.261 55 P CA -0.404 62.730 63.100 0.057 0.000 0.821 55 P CB 1.841 33.564 31.700 0.039 0.000 1.013 56 I N 2.902 123.542 120.570 0.117 0.000 2.306 56 I HA 0.209 4.374 4.170 -0.007 0.000 0.288 56 I C 0.638 176.759 176.117 0.005 0.000 1.036 56 I CA -0.367 60.933 61.300 -0.000 0.000 1.221 56 I CB 0.526 38.437 38.000 -0.148 0.000 1.385 56 I HN 0.232 nan 8.210 nan 0.000 0.472 57 Q N 3.676 123.503 119.800 0.045 0.000 2.205 57 Q HA 0.529 4.864 4.340 -0.007 0.000 0.249 57 Q C 0.838 176.922 176.000 0.139 0.000 0.948 57 Q CA -0.520 55.332 55.803 0.081 0.000 0.895 57 Q CB 1.798 30.592 28.738 0.092 0.000 1.249 57 Q HN 0.749 nan 8.270 nan 0.000 0.458 58 A N 1.788 124.688 122.820 0.134 0.000 2.123 58 A HA 0.029 4.345 4.320 -0.007 0.000 0.214 58 A C 0.019 177.770 177.584 0.279 0.000 1.152 58 A CA 0.398 52.551 52.037 0.192 0.000 0.728 58 A CB -0.212 18.852 19.000 0.107 0.000 0.814 58 A HN 0.776 nan 8.150 nan 0.000 0.464 59 N N -0.118 118.676 118.700 0.157 0.000 2.438 59 N HA 0.279 5.015 4.740 -0.007 0.000 0.282 59 N C -0.720 174.743 175.510 -0.078 0.000 1.037 59 N CA -0.289 52.781 53.050 0.033 0.000 0.942 59 N CB 0.683 39.177 38.487 0.012 0.000 1.136 59 N HN 0.465 nan 8.380 nan 0.000 0.481 60 H N 1.546 120.321 119.070 -0.493 0.000 2.741 60 H HA 0.075 4.627 4.556 -0.007 0.000 0.282 60 H C 0.810 175.928 175.328 -0.350 0.000 1.122 60 H CA -0.504 55.104 56.048 -0.732 0.000 1.293 60 H CB 0.658 29.662 29.762 -1.263 0.000 1.415 60 H HN 0.747 nan 8.280 nan 0.000 0.472 61 T N 0.635 115.170 114.554 -0.031 0.000 3.054 61 T HA 0.108 4.454 4.350 -0.007 0.000 0.259 61 T C 1.249 175.879 174.700 -0.116 0.000 1.092 61 T CA 0.154 62.203 62.100 -0.086 0.000 1.121 61 T CB 0.141 68.988 68.868 -0.034 0.000 0.912 61 T HN 0.521 nan 8.240 nan 0.000 0.489 62 G N 1.495 110.281 108.800 -0.024 0.000 2.398 62 G HA2 0.401 4.356 3.960 -0.007 0.000 0.246 62 G HA3 0.401 4.356 3.960 -0.007 0.000 0.246 62 G C 0.573 175.336 174.900 -0.229 0.000 1.289 62 G CA 0.133 45.211 45.100 -0.038 0.000 0.869 62 G HN 0.459 nan 8.290 nan 0.000 0.543 63 T N -0.423 114.052 114.554 -0.131 0.000 3.252 63 T HA 0.523 4.868 4.350 -0.007 0.000 0.286 63 T C 0.913 175.575 174.700 -0.064 0.000 1.013 63 T CA 0.170 62.186 62.100 -0.140 0.000 0.914 63 T CB 0.685 69.481 68.868 -0.120 0.000 1.131 63 T HN 0.750 nan 8.240 nan 0.000 0.529 64 G N 1.298 110.086 108.800 -0.020 0.000 3.122 64 G HA2 0.625 4.580 3.960 -0.007 0.000 0.180 64 G HA3 0.625 4.580 3.960 -0.007 0.000 0.180 64 G C -0.717 174.199 174.900 0.026 0.000 1.279 64 G CA -1.090 44.011 45.100 0.002 0.000 0.987 64 G HN 0.432 nan 8.290 nan 0.000 0.589 65 L N -0.197 121.041 121.223 0.025 0.000 2.485 65 L HA 0.561 4.896 4.340 -0.007 0.000 0.275 65 L C -0.599 176.298 176.870 0.046 0.000 1.207 65 L CA -0.215 54.644 54.840 0.032 0.000 0.855 65 L CB 0.834 42.906 42.059 0.020 0.000 1.114 65 L HN 0.350 nan 8.230 nan 0.000 0.485 66 L N 5.948 127.203 121.223 0.053 0.000 2.385 66 L HA 0.585 4.921 4.340 -0.007 0.000 0.273 66 L C -1.463 175.422 176.870 0.025 0.000 0.990 66 L CA -0.272 54.599 54.840 0.052 0.000 0.821 66 L CB 1.601 43.724 42.059 0.107 0.000 1.279 66 L HN 0.592 nan 8.230 nan 0.000 0.412 67 L N 4.748 125.967 121.223 -0.007 0.000 2.319 67 L HA 0.560 4.896 4.340 -0.007 0.000 0.281 67 L C -0.438 176.422 176.870 -0.017 0.000 1.005 67 L CA -0.331 54.505 54.840 -0.005 0.000 0.828 67 L CB 1.905 43.954 42.059 -0.016 0.000 1.227 67 L HN 0.581 nan 8.230 nan 0.000 0.415 68 T N 3.968 118.526 114.554 0.006 0.000 2.758 68 T HA 0.365 4.711 4.350 -0.007 0.000 0.285 68 T C -0.256 174.459 174.700 0.025 0.000 0.981 68 T CA -0.431 61.666 62.100 -0.004 0.000 0.965 68 T CB 1.530 70.401 68.868 0.005 0.000 0.927 68 T HN 0.231 nan 8.240 nan 0.000 0.448 69 L N 4.076 125.323 121.223 0.041 0.000 2.455 69 L HA 0.209 4.545 4.340 -0.007 0.000 0.272 69 L C 0.071 176.970 176.870 0.048 0.000 1.174 69 L CA 0.639 55.525 54.840 0.076 0.000 0.869 69 L CB 0.355 42.502 42.059 0.146 0.000 1.130 69 L HN 0.506 nan 8.230 nan 0.000 0.474 70 Q N 7.162 126.993 119.800 0.052 0.000 2.700 70 Q HA 0.286 4.621 4.340 -0.007 0.000 0.249 70 Q C -1.920 174.096 176.000 0.027 0.000 1.033 70 Q CA -1.615 54.211 55.803 0.038 0.000 0.804 70 Q CB 1.235 30.003 28.738 0.051 0.000 1.164 70 Q HN 0.531 nan 8.270 nan 0.000 0.500 71 P HA -0.122 nan 4.420 nan 0.000 0.225 71 P C 0.681 177.964 177.300 -0.028 0.000 1.148 71 P CA 1.018 64.115 63.100 -0.005 0.000 0.779 71 P CB 0.620 32.316 31.700 -0.006 0.000 0.780 72 E N -0.283 119.898 120.200 -0.032 0.000 2.299 72 E HA -0.016 4.329 4.350 -0.007 0.000 0.193 72 E C 0.881 177.421 176.600 -0.101 0.000 0.998 72 E CA 0.441 56.810 56.400 -0.052 0.000 0.851 72 E CB -0.333 29.346 29.700 -0.035 0.000 0.795 72 E HN 0.488 nan 8.360 nan 0.000 0.492 73 Q N 1.350 121.083 119.800 -0.112 0.000 2.344 73 Q HA 0.199 4.535 4.340 -0.007 0.000 0.253 73 Q C -0.477 175.245 176.000 -0.463 0.000 1.050 73 Q CA 0.359 56.011 55.803 -0.252 0.000 0.912 73 Q CB 0.608 29.284 28.738 -0.103 0.000 1.258 73 Q HN -0.108 nan 8.270 nan 0.000 0.443 74 K N 2.654 122.688 120.400 -0.610 0.000 2.345 74 K HA 0.463 4.779 4.320 -0.007 0.000 0.255 74 K C -0.936 175.282 176.600 -0.636 0.000 0.934 74 K CA -0.280 55.731 56.287 -0.461 0.000 0.801 74 K CB 1.245 33.627 32.500 -0.197 0.000 1.137 74 K HN 0.320 nan 8.250 nan 0.000 0.424 75 F N 0.295 120.270 119.950 0.040 0.000 3.084 75 F HA 0.223 4.746 4.527 -0.007 0.000 0.232 75 F C 0.731 176.569 175.800 0.064 0.000 1.511 75 F CA -0.730 57.306 58.000 0.060 0.000 0.942 75 F CB 0.075 39.094 39.000 0.032 0.000 1.935 75 F HN 0.367 nan 8.300 nan 0.000 0.403 76 Q N 2.190 122.173 119.800 0.305 0.000 2.368 76 Q HA 0.235 4.571 4.340 -0.007 0.000 0.237 76 Q C -1.275 174.808 176.000 0.138 0.000 0.987 76 Q CA -0.191 55.723 55.803 0.185 0.000 0.896 76 Q CB 1.079 29.912 28.738 0.159 0.000 1.241 76 Q HN 0.395 nan 8.270 nan 0.000 0.485 77 K N 1.201 121.668 120.400 0.111 0.000 2.110 77 K HA 0.445 4.761 4.320 -0.007 0.000 0.263 77 K C -0.573 176.072 176.600 0.075 0.000 0.975 77 K CA -0.903 55.434 56.287 0.084 0.000 0.895 77 K CB 1.746 34.288 32.500 0.070 0.000 1.060 77 K HN 0.470 nan 8.250 nan 0.000 0.448 78 V N 3.129 123.075 119.914 0.054 0.000 2.465 78 V HA 0.047 4.163 4.120 -0.007 0.000 0.279 78 V C 1.319 177.408 176.094 -0.009 0.000 1.045 78 V CA -0.253 62.061 62.300 0.023 0.000 0.938 78 V CB 1.290 33.145 31.823 0.054 0.000 0.986 78 V HN 0.725 nan 8.190 nan 0.000 0.467 79 K N 3.508 123.889 120.400 -0.032 0.000 2.067 79 K HA 0.346 4.661 4.320 -0.007 0.000 0.203 79 K C 0.695 177.204 176.600 -0.151 0.000 1.048 79 K CA 1.481 57.695 56.287 -0.121 0.000 0.954 79 K CB -0.131 32.291 32.500 -0.131 0.000 0.737 79 K HN 1.053 nan 8.250 nan 0.000 0.444 80 G N -1.942 106.753 108.800 -0.175 0.000 2.340 80 G HA2 0.208 4.163 3.960 -0.007 0.000 0.282 80 G HA3 0.208 4.163 3.960 -0.007 0.000 0.282 80 G C -1.549 173.089 174.900 -0.436 0.000 1.312 80 G CA -0.818 44.187 45.100 -0.158 0.000 0.942 80 G HN 0.006 nan 8.290 nan 0.000 0.495 81 F N 0.160 120.060 119.950 -0.083 0.000 2.565 81 F HA 0.846 5.369 4.527 -0.007 0.000 0.313 81 F C 0.837 176.346 175.800 -0.485 0.000 1.091 81 F CA 0.465 58.345 58.000 -0.201 0.000 0.915 81 F CB 2.382 41.291 39.000 -0.152 0.000 1.208 81 F HN 1.156 nan 8.300 nan 0.000 0.453 82 G N 0.103 108.592 108.800 -0.518 0.000 2.578 82 G HA2 0.659 4.614 3.960 -0.007 0.000 0.302 82 G HA3 0.659 4.614 3.960 -0.007 0.000 0.302 82 G C -1.240 173.289 174.900 -0.618 0.000 1.243 82 G CA -0.139 44.396 45.100 -0.942 0.000 0.843 82 G HN 1.016 nan 8.290 nan 0.000 0.486 83 G N -1.755 106.913 108.800 -0.219 0.000 2.663 83 G HA2 0.761 4.716 3.960 -0.007 0.000 0.299 83 G HA3 0.761 4.716 3.960 -0.007 0.000 0.299 83 G C -1.241 173.715 174.900 0.094 0.000 1.372 83 G CA 0.416 45.511 45.100 -0.009 0.000 0.781 83 G HN 1.674 nan 8.290 nan 0.000 0.491 84 A N -0.268 122.623 122.820 0.117 0.000 2.304 84 A HA 0.645 4.960 4.320 -0.007 0.000 0.323 84 A C -0.196 177.402 177.584 0.024 0.000 1.195 84 A CA -0.606 51.528 52.037 0.162 0.000 0.826 84 A CB 1.304 20.520 19.000 0.360 0.000 1.184 84 A HN 0.739 nan 8.150 nan 0.000 0.496 85 M N 3.951 123.603 119.600 0.086 0.000 3.396 85 M HA 0.219 4.695 4.480 -0.007 0.000 0.255 85 M C 0.560 176.869 176.300 0.015 0.000 1.398 85 M CA -0.168 55.163 55.300 0.052 0.000 1.554 85 M CB -0.774 31.895 32.600 0.114 0.000 1.070 85 M HN 0.742 nan 8.290 nan 0.000 0.587 86 T N -1.369 113.106 114.554 -0.131 0.000 2.849 86 T HA 0.290 4.636 4.350 -0.007 0.000 0.284 86 T C 0.837 175.486 174.700 -0.086 0.000 1.004 86 T CA -0.744 61.243 62.100 -0.188 0.000 1.021 86 T CB 0.746 69.307 68.868 -0.512 0.000 1.013 86 T HN 0.469 nan 8.240 nan 0.000 0.527 87 D N 1.065 121.449 120.400 -0.027 0.000 2.133 87 D HA -0.145 4.490 4.640 -0.007 0.000 0.195 87 D C 2.360 178.657 176.300 -0.005 0.000 0.997 87 D CA 1.865 55.880 54.000 0.024 0.000 0.840 87 D CB -0.898 39.949 40.800 0.079 0.000 0.947 87 D HN 0.749 nan 8.370 nan 0.000 0.452 88 A N 1.062 123.870 122.820 -0.020 0.000 1.908 88 A HA -0.110 4.205 4.320 -0.007 0.000 0.218 88 A C 2.349 179.888 177.584 -0.074 0.000 1.181 88 A CA 2.632 54.661 52.037 -0.013 0.000 0.627 88 A CB -0.821 18.223 19.000 0.074 0.000 0.818 88 A HN 0.267 nan 8.150 nan 0.000 0.445 89 A N -0.228 122.508 122.820 -0.141 0.000 1.858 89 A HA 0.166 4.482 4.320 -0.007 0.000 0.216 89 A C 2.557 180.110 177.584 -0.052 0.000 1.190 89 A CA 2.241 54.208 52.037 -0.116 0.000 0.617 89 A CB -1.173 17.746 19.000 -0.135 0.000 0.827 89 A HN 1.122 nan 8.150 nan 0.000 0.443 90 A N -0.305 122.495 122.820 -0.032 0.000 1.883 90 A HA -0.108 4.208 4.320 -0.007 0.000 0.217 90 A C 2.217 179.793 177.584 -0.013 0.000 1.186 90 A CA 1.657 53.688 52.037 -0.010 0.000 0.624 90 A CB -0.702 18.302 19.000 0.005 0.000 0.822 90 A HN 0.476 nan 8.150 nan 0.000 0.444 91 L N -0.358 120.858 121.223 -0.011 0.000 2.046 91 L HA -0.205 4.131 4.340 -0.007 0.000 0.208 91 L C 2.470 179.334 176.870 -0.010 0.000 1.077 91 L CA 1.238 56.074 54.840 -0.006 0.000 0.747 91 L CB -0.580 41.481 42.059 0.003 0.000 0.896 91 L HN 0.436 nan 8.230 nan 0.000 0.432 92 N N 0.303 118.992 118.700 -0.018 0.000 2.084 92 N HA -0.148 4.588 4.740 -0.007 0.000 0.190 92 N C 1.923 177.413 175.510 -0.034 0.000 1.030 92 N CA 1.504 54.541 53.050 -0.022 0.000 0.849 92 N CB -0.181 38.287 38.487 -0.031 0.000 1.012 92 N HN 0.308 nan 8.380 nan 0.000 0.423 93 I N 1.222 121.765 120.570 -0.045 0.000 2.226 93 I HA -0.214 3.951 4.170 -0.007 0.000 0.245 93 I C 1.890 177.983 176.117 -0.039 0.000 1.100 93 I CA 0.894 62.157 61.300 -0.062 0.000 1.374 93 I CB -0.176 37.796 38.000 -0.047 0.000 1.057 93 I HN 0.038 nan 8.210 nan 0.000 0.413 94 L N 0.354 121.564 121.223 -0.022 0.000 2.552 94 L HA 0.011 4.347 4.340 -0.007 0.000 0.227 94 L C 2.120 178.985 176.870 -0.007 0.000 1.146 94 L CA 0.242 55.074 54.840 -0.013 0.000 0.858 94 L CB -0.321 41.732 42.059 -0.010 0.000 0.969 94 L HN 0.201 nan 8.230 nan 0.000 0.451 95 A N -0.562 122.254 122.820 -0.006 0.000 2.345 95 A HA 0.334 4.649 4.320 -0.007 0.000 0.225 95 A C 0.706 178.294 177.584 0.007 0.000 1.243 95 A CA -0.206 51.832 52.037 0.002 0.000 0.875 95 A CB -0.004 18.998 19.000 0.004 0.000 0.929 95 A HN 0.208 nan 8.150 nan 0.000 0.502 96 L N 0.792 122.017 121.223 0.004 0.000 2.399 96 L HA 0.328 4.664 4.340 -0.007 0.000 0.265 96 L C 0.981 177.862 176.870 0.018 0.000 1.089 96 L CA -0.620 54.231 54.840 0.020 0.000 0.802 96 L CB 1.486 43.561 42.059 0.027 0.000 1.180 96 L HN 0.343 nan 8.230 nan 0.000 0.454 97 S N 0.481 116.198 115.700 0.028 0.000 2.579 97 S HA 0.158 4.623 4.470 -0.007 0.000 0.275 97 S C -1.993 172.621 174.600 0.024 0.000 1.345 97 S CA -0.982 57.232 58.200 0.023 0.000 1.031 97 S CB 0.817 64.032 63.200 0.025 0.000 0.892 97 S HN 0.407 nan 8.310 nan 0.000 0.529 98 P HA -0.036 nan 4.420 nan 0.000 0.216 98 P C -1.547 175.767 177.300 0.023 0.000 1.150 98 P CA 1.249 64.358 63.100 0.015 0.000 0.843 98 P CB -1.039 30.668 31.700 0.011 0.000 0.787 99 P HA -0.132 nan 4.420 nan 0.000 0.218 99 P C 1.345 178.684 177.300 0.065 0.000 1.149 99 P CA 1.762 64.885 63.100 0.038 0.000 0.817 99 P CB -0.563 31.157 31.700 0.033 0.000 0.785 100 A N -0.211 122.660 122.820 0.084 0.000 1.897 100 A HA -0.222 4.093 4.320 -0.007 0.000 0.215 100 A C 2.195 179.840 177.584 0.102 0.000 1.181 100 A CA 1.306 53.446 52.037 0.171 0.000 0.620 100 A CB -1.244 17.867 19.000 0.185 0.000 0.821 100 A HN 0.171 nan 8.150 nan 0.000 0.443 101 Q N -0.036 119.773 119.800 0.016 0.000 2.152 101 Q HA -0.205 4.130 4.340 -0.007 0.000 0.206 101 Q C 1.665 177.647 176.000 -0.031 0.000 0.985 101 Q CA 1.568 57.345 55.803 -0.043 0.000 0.863 101 Q CB -0.282 28.445 28.738 -0.019 0.000 0.904 101 Q HN 0.607 nan 8.270 nan 0.000 0.422 102 N N 0.389 119.096 118.700 0.013 0.000 2.250 102 N HA -0.033 4.703 4.740 -0.007 0.000 0.181 102 N C 1.824 177.355 175.510 0.036 0.000 1.017 102 N CA 0.779 53.844 53.050 0.025 0.000 0.866 102 N CB -0.083 38.421 38.487 0.028 0.000 0.985 102 N HN 0.219 nan 8.380 nan 0.000 0.429 103 L N 0.736 121.999 121.223 0.067 0.000 2.083 103 L HA -0.106 4.229 4.340 -0.007 0.000 0.209 103 L C 2.360 179.269 176.870 0.065 0.000 1.083 103 L CA 0.687 55.597 54.840 0.117 0.000 0.752 103 L CB -0.371 41.822 42.059 0.222 0.000 0.899 103 L HN 0.147 nan 8.230 nan 0.000 0.433 104 L N -0.348 120.759 121.223 -0.193 0.000 2.027 104 L HA -0.204 4.132 4.340 -0.007 0.000 0.206 104 L C 2.467 179.218 176.870 -0.197 0.000 1.074 104 L CA 1.339 55.823 54.840 -0.593 0.000 0.745 104 L CB -0.049 41.435 42.059 -0.958 0.000 0.898 104 L HN 0.150 nan 8.230 nan 0.000 0.433 105 L N -0.384 120.832 121.223 -0.011 0.000 2.093 105 L HA -0.216 4.119 4.340 -0.007 0.000 0.208 105 L C 2.603 179.630 176.870 0.262 0.000 1.085 105 L CA 1.299 56.275 54.840 0.226 0.000 0.755 105 L CB -0.451 41.719 42.059 0.185 0.000 0.904 105 L HN 0.214 nan 8.230 nan 0.000 0.435 106 K N -0.501 119.977 120.400 0.130 0.000 2.097 106 K HA -0.107 4.209 4.320 -0.007 0.000 0.205 106 K C 2.318 178.970 176.600 0.087 0.000 1.050 106 K CA 1.281 57.642 56.287 0.123 0.000 0.938 106 K CB -0.073 32.473 32.500 0.076 0.000 0.718 106 K HN 0.130 nan 8.250 nan 0.000 0.442 107 S N 0.204 115.911 115.700 0.013 0.000 2.374 107 S HA -0.170 4.295 4.470 -0.007 0.000 0.227 107 S C 1.732 176.326 174.600 -0.010 0.000 1.037 107 S CA 1.382 59.567 58.200 -0.025 0.000 1.024 107 S CB -0.256 62.791 63.200 -0.255 0.000 0.861 107 S HN 0.345 nan 8.310 nan 0.000 0.456 108 Y N -1.101 119.092 120.300 -0.178 0.000 2.269 108 Y HA 0.098 4.644 4.550 -0.007 0.000 0.294 108 Y C 1.742 177.243 175.900 -0.666 0.000 1.120 108 Y CA 0.712 58.398 58.100 -0.690 0.000 1.159 108 Y CB 0.017 37.809 38.460 -1.113 0.000 1.024 108 Y HN 0.213 nan 8.280 nan 0.000 0.532 109 F N -1.143 118.882 119.950 0.125 0.000 2.622 109 F HA 0.076 4.599 4.527 -0.008 0.000 0.288 109 F C 1.414 177.259 175.800 0.075 0.000 1.120 109 F CA -0.158 57.912 58.000 0.116 0.000 1.423 109 F CB 0.021 39.089 39.000 0.114 0.000 1.127 109 F HN -0.206 nan 8.300 nan 0.000 0.588 110 S N 0.339 116.164 115.700 0.209 0.000 2.693 110 S HA 0.085 4.551 4.470 -0.007 0.000 0.276 110 S C 1.157 175.804 174.600 0.078 0.000 1.192 110 S CA -0.319 57.963 58.200 0.137 0.000 0.994 110 S CB 1.253 64.522 63.200 0.116 0.000 1.012 110 S HN 0.454 nan 8.310 nan 0.000 0.550 111 E N 0.183 120.417 120.200 0.057 0.000 2.338 111 E HA -0.153 4.193 4.350 -0.007 0.000 0.197 111 E C 0.620 177.245 176.600 0.041 0.000 1.007 111 E CA 0.970 57.378 56.400 0.014 0.000 0.849 111 E CB -0.148 29.566 29.700 0.023 0.000 0.774 111 E HN 0.710 nan 8.360 nan 0.000 0.506 112 E N 0.850 121.112 120.200 0.104 0.000 2.502 112 E HA 0.106 4.452 4.350 -0.007 0.000 0.194 112 E C 0.933 177.716 176.600 0.304 0.000 1.062 112 E CA 0.661 57.173 56.400 0.187 0.000 0.867 112 E CB 0.675 30.439 29.700 0.107 0.000 0.888 112 E HN 0.393 nan 8.360 nan 0.000 0.510 113 G N 1.296 110.227 108.800 0.219 0.000 3.194 113 G HA2 0.386 4.342 3.960 -0.007 0.000 0.160 113 G HA3 0.386 4.342 3.960 -0.007 0.000 0.160 113 G C 0.822 175.771 174.900 0.081 0.000 1.267 113 G CA -0.260 44.996 45.100 0.261 0.000 0.962 113 G HN 0.162 nan 8.290 nan 0.000 0.612 114 I N -2.532 117.988 120.570 -0.082 0.000 4.018 114 I HA 0.514 4.679 4.170 -0.007 0.000 0.337 114 I C 1.170 177.132 176.117 -0.258 0.000 1.327 114 I CA 0.359 61.464 61.300 -0.326 0.000 1.100 114 I CB 0.639 38.331 38.000 -0.513 0.000 1.025 114 I HN 0.810 nan 8.210 nan 0.000 0.396 115 G N 1.356 110.078 108.800 -0.130 0.000 2.256 115 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.272 115 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.272 115 G C -0.051 174.928 174.900 0.132 0.000 1.076 115 G CA -0.221 44.867 45.100 -0.021 0.000 0.882 115 G HN 0.597 nan 8.290 nan 0.000 0.497 116 Y N 0.127 120.367 120.300 -0.102 0.000 2.683 116 Y HA 0.078 4.624 4.550 -0.007 0.000 0.340 116 Y C 1.664 177.656 175.900 0.153 0.000 1.245 116 Y CA 0.553 58.620 58.100 -0.054 0.000 1.485 116 Y CB 0.571 38.785 38.460 -0.410 0.000 1.328 116 Y HN 0.510 nan 8.280 nan 0.000 0.603 117 N N 1.549 120.393 118.700 0.239 0.000 2.081 117 N HA 0.160 4.896 4.740 -0.007 0.000 0.230 117 N C -0.978 174.598 175.510 0.110 0.000 1.351 117 N CA 0.085 53.240 53.050 0.175 0.000 0.840 117 N CB 0.187 38.728 38.487 0.090 0.000 1.189 117 N HN 0.462 nan 8.380 nan 0.000 0.503 118 I N 1.627 122.267 120.570 0.116 0.000 2.447 118 I HA 0.449 4.614 4.170 -0.007 0.000 0.287 118 I C -0.765 175.461 176.117 0.183 0.000 1.023 118 I CA -0.751 60.618 61.300 0.114 0.000 1.083 118 I CB 2.114 40.176 38.000 0.103 0.000 1.245 118 I HN -0.133 nan 8.210 nan 0.000 0.434 119 I N 5.883 126.585 120.570 0.220 0.000 2.389 119 I HA 0.431 4.597 4.170 -0.007 0.000 0.288 119 I C 0.011 176.288 176.117 0.266 0.000 0.999 119 I CA -0.662 60.781 61.300 0.237 0.000 1.129 119 I CB 1.756 39.879 38.000 0.205 0.000 1.288 119 I HN 0.527 nan 8.210 nan 0.000 0.444 120 R N 5.403 126.066 120.500 0.271 0.000 2.308 120 R HA 0.608 4.943 4.340 -0.007 0.000 0.305 120 R C -1.406 175.091 176.300 0.329 0.000 1.053 120 R CA -0.329 55.962 56.100 0.319 0.000 0.957 120 R CB 1.144 31.639 30.300 0.324 0.000 1.022 120 R HN 0.478 nan 8.270 nan 0.000 0.461 121 V N 7.262 127.392 119.914 0.361 0.000 2.407 121 V HA 0.356 4.472 4.120 -0.007 0.000 0.291 121 V C -2.223 174.046 176.094 0.292 0.000 1.018 121 V CA -2.239 60.268 62.300 0.344 0.000 0.842 121 V CB 1.541 33.639 31.823 0.458 0.000 0.996 121 V HN 0.849 nan 8.190 nan 0.000 0.426 122 P HA 0.239 nan 4.420 nan 0.000 0.268 122 P C -0.476 176.920 177.300 0.161 0.000 1.205 122 P CA -0.015 63.252 63.100 0.277 0.000 0.771 122 P CB 0.418 32.119 31.700 0.001 0.000 0.858 123 M N 2.847 122.477 119.600 0.049 0.000 2.069 123 M HA 0.499 4.975 4.480 -0.007 0.000 0.349 123 M C 0.584 176.894 176.300 0.016 0.000 1.194 123 M CA 0.092 55.376 55.300 -0.027 0.000 1.081 123 M CB 0.123 32.435 32.600 -0.480 0.000 1.500 123 M HN 0.584 nan 8.290 nan 0.000 0.438 124 A N 1.914 124.633 122.820 -0.168 0.000 6.225 124 A HA -0.148 4.168 4.320 -0.007 0.000 0.246 124 A C 0.305 177.560 177.584 -0.549 0.000 2.218 124 A CA 0.294 51.954 52.037 -0.629 0.000 0.703 124 A CB -1.766 16.710 19.000 -0.873 0.000 0.991 124 A HN 0.982 nan 8.150 nan 0.000 0.360 125 S N -0.359 114.696 115.700 -1.076 0.000 2.585 125 S HA 0.562 5.027 4.470 -0.007 0.000 0.273 125 S C 0.610 174.981 174.600 -0.381 0.000 1.339 125 S CA 0.243 57.985 58.200 -0.763 0.000 1.028 125 S CB 0.414 63.043 63.200 -0.952 0.000 0.906 125 S HN 2.517 nan 8.310 nan 0.000 0.528 126 C N 0.666 119.756 119.300 -0.350 0.000 3.277 126 C HA 0.652 5.108 4.460 -0.007 0.000 0.367 126 C C 1.486 176.458 174.990 -0.030 0.000 1.949 126 C CA 0.014 58.774 59.018 -0.430 0.000 1.428 126 C CB 0.532 27.429 27.740 -1.405 0.000 2.409 126 C HN 0.870 nan 8.230 nan 0.000 0.460 127 D N 0.777 121.097 120.400 -0.134 0.000 2.149 127 D HA -0.161 4.474 4.640 -0.007 0.000 0.198 127 D C 0.763 176.834 176.300 -0.382 0.000 0.990 127 D CA 1.290 55.062 54.000 -0.381 0.000 0.839 127 D CB -0.618 39.600 40.800 -0.970 0.000 0.948 127 D HN 0.619 nan 8.370 nan 0.000 0.460 128 F N 1.254 121.098 119.950 -0.177 0.000 2.727 128 F HA 0.240 4.762 4.527 -0.007 0.000 0.349 128 F C 0.464 176.190 175.800 -0.124 0.000 1.172 128 F CA 0.020 57.892 58.000 -0.213 0.000 1.355 128 F CB -0.129 38.599 39.000 -0.452 0.000 1.546 128 F HN -0.243 nan 8.300 nan 0.000 0.596 129 S N 0.109 115.873 115.700 0.107 0.000 2.595 129 S HA 0.414 4.879 4.470 -0.007 0.000 0.281 129 S C 0.601 175.301 174.600 0.166 0.000 1.117 129 S CA -0.676 57.604 58.200 0.133 0.000 0.873 129 S CB 1.720 64.988 63.200 0.112 0.000 1.108 129 S HN 0.315 nan 8.310 nan 0.000 0.477 130 I N -0.500 120.132 120.570 0.103 0.000 3.793 130 I HA 0.419 4.585 4.170 -0.007 0.000 0.315 130 I C 0.543 176.654 176.117 -0.010 0.000 1.275 130 I CA 0.088 61.431 61.300 0.072 0.000 1.214 130 I CB -0.271 37.757 38.000 0.047 0.000 1.018 130 I HN 0.529 nan 8.210 nan 0.000 0.439 131 R N 0.069 120.524 120.500 -0.075 0.000 2.733 131 R HA 0.491 4.826 4.340 -0.007 0.000 0.272 131 R C -1.221 174.894 176.300 -0.308 0.000 1.029 131 R CA -0.194 55.781 56.100 -0.208 0.000 0.888 131 R CB 0.605 30.860 30.300 -0.076 0.000 1.251 131 R HN 0.125 nan 8.270 nan 0.000 0.464 132 T N -0.192 114.107 114.554 -0.425 0.000 2.845 132 T HA 0.628 4.974 4.350 -0.007 0.000 0.288 132 T C -0.437 174.219 174.700 -0.074 0.000 0.980 132 T CA -0.425 61.435 62.100 -0.401 0.000 1.071 132 T CB 0.419 69.001 68.868 -0.477 0.000 0.941 132 T HN 0.620 nan 8.240 nan 0.000 0.487 133 Y N -1.110 119.074 120.300 -0.194 0.000 2.662 133 Y HA 0.678 5.223 4.550 -0.007 0.000 0.334 133 Y C -0.548 175.252 175.900 -0.168 0.000 1.185 133 Y CA -1.142 56.866 58.100 -0.153 0.000 1.074 133 Y CB 0.711 39.087 38.460 -0.141 0.000 1.330 133 Y HN 0.967 nan 8.280 nan 0.000 0.458 134 T N -2.511 112.007 114.554 -0.060 0.000 2.742 134 T HA 0.430 4.775 4.350 -0.007 0.000 0.282 134 T C -0.598 174.099 174.700 -0.005 0.000 1.025 134 T CA -0.701 61.320 62.100 -0.132 0.000 1.020 134 T CB 1.088 69.931 68.868 -0.042 0.000 1.317 134 T HN 0.744 nan 8.240 nan 0.000 0.538 135 Y N -0.008 120.400 120.300 0.181 0.000 2.490 135 Y HA 0.536 5.082 4.550 -0.007 0.000 0.281 135 Y C 1.483 177.275 175.900 -0.179 0.000 1.174 135 Y CA -0.130 57.829 58.100 -0.235 0.000 1.295 135 Y CB 0.374 38.193 38.460 -1.069 0.000 1.062 135 Y HN 0.818 nan 8.280 nan 0.000 0.522 136 A N -0.383 122.613 122.820 0.293 0.000 3.474 136 A HA 0.246 4.562 4.320 -0.007 0.000 0.251 136 A C -0.107 177.772 177.584 0.490 0.000 1.062 136 A CA -0.447 51.841 52.037 0.418 0.000 0.945 136 A CB -0.178 19.204 19.000 0.638 0.000 1.296 136 A HN 0.176 nan 8.150 nan 0.000 0.592 137 D N 0.327 120.937 120.400 0.349 0.000 2.333 137 D HA 0.002 4.638 4.640 -0.007 0.000 0.208 137 D C 0.287 176.779 176.300 0.320 0.000 0.984 137 D CA 0.891 55.100 54.000 0.348 0.000 0.873 137 D CB 0.355 41.263 40.800 0.180 0.000 0.935 137 D HN 0.422 nan 8.370 nan 0.000 0.521 138 T N 4.030 118.708 114.554 0.207 0.000 2.765 138 T HA 0.106 4.451 4.350 -0.007 0.000 0.284 138 T C -2.353 172.194 174.700 -0.255 0.000 0.946 138 T CA -0.921 61.192 62.100 0.022 0.000 1.185 138 T CB 0.959 69.841 68.868 0.024 0.000 0.887 138 T HN -0.021 nan 8.240 nan 0.000 0.532 139 P HA 0.070 nan 4.420 nan 0.000 0.267 139 P C 0.082 176.611 177.300 -1.285 0.000 1.200 139 P CA -0.063 62.387 63.100 -1.082 0.000 0.772 139 P CB 0.300 31.745 31.700 -0.426 0.000 0.855 140 D N -0.288 118.873 120.400 -2.065 0.000 2.689 140 D HA -0.210 4.425 4.640 -0.007 0.000 0.237 140 D C -0.257 175.508 176.300 -0.892 0.000 1.148 140 D CA 0.842 54.082 54.000 -1.266 0.000 0.656 140 D CB -1.439 39.210 40.800 -0.251 0.000 1.050 140 D HN 0.460 nan 8.370 nan 0.000 0.426 141 D N -0.633 119.029 120.400 -1.230 0.000 2.943 141 D HA 0.147 4.782 4.640 -0.007 0.000 0.249 141 D C 0.896 177.280 176.300 0.140 0.000 1.231 141 D CA -0.653 53.205 54.000 -0.237 0.000 0.979 141 D CB -0.703 40.091 40.800 -0.011 0.000 1.053 141 D HN 0.134 nan 8.370 nan 0.000 0.504 142 F N 0.244 120.314 119.950 0.199 0.000 2.408 142 F HA -0.080 4.443 4.527 -0.008 0.000 0.300 142 F C 2.145 178.082 175.800 0.229 0.000 1.090 142 F CA 0.771 58.961 58.000 0.317 0.000 1.427 142 F CB 0.343 39.452 39.000 0.182 0.000 1.070 142 F HN 0.227 nan 8.300 nan 0.000 0.549 143 Q N -0.186 119.774 119.800 0.267 0.000 2.282 143 Q HA 0.229 4.565 4.340 -0.007 0.000 0.206 143 Q C 0.630 176.571 176.000 -0.098 0.000 0.878 143 Q CA 0.029 55.847 55.803 0.026 0.000 0.944 143 Q CB 0.299 28.952 28.738 -0.142 0.000 1.100 143 Q HN 0.425 nan 8.270 nan 0.000 0.509 144 L N 1.082 122.387 121.223 0.137 0.000 3.713 144 L HA -0.302 4.034 4.340 -0.007 0.000 0.499 144 L C 0.625 177.581 176.870 0.144 0.000 1.281 144 L CA 0.094 55.086 54.840 0.255 0.000 0.796 144 L CB -1.820 40.428 42.059 0.314 0.000 1.535 144 L HN 0.370 nan 8.230 nan 0.000 0.851 145 H N -0.530 118.677 119.070 0.229 0.000 2.403 145 H HA 0.044 4.596 4.556 -0.007 0.000 0.298 145 H C 1.679 177.121 175.328 0.189 0.000 1.059 145 H CA 1.470 57.621 56.048 0.173 0.000 1.363 145 H CB 0.248 30.084 29.762 0.123 0.000 1.410 145 H HN 0.469 nan 8.280 nan 0.000 0.528 146 N N 0.617 119.509 118.700 0.320 0.000 2.313 146 N HA -0.037 4.699 4.740 -0.007 0.000 0.207 146 N C -0.487 175.197 175.510 0.290 0.000 1.141 146 N CA -0.060 53.144 53.050 0.255 0.000 0.830 146 N CB -0.171 38.428 38.487 0.186 0.000 1.008 146 N HN 0.208 nan 8.380 nan 0.000 0.481 147 F N 2.801 122.871 119.950 0.199 0.000 2.571 147 F HA 0.028 4.551 4.527 -0.008 0.000 0.384 147 F C 0.553 176.432 175.800 0.132 0.000 1.058 147 F CA -0.131 57.978 58.000 0.182 0.000 1.200 147 F CB 0.353 39.422 39.000 0.114 0.000 1.077 147 F HN -0.047 nan 8.300 nan 0.000 0.558 148 S N 5.936 121.554 115.700 -0.137 0.000 2.570 148 S HA 0.551 5.017 4.470 -0.007 0.000 0.270 148 S C -1.191 173.347 174.600 -0.103 0.000 1.149 148 S CA -1.282 56.916 58.200 -0.003 0.000 0.837 148 S CB 1.261 64.516 63.200 0.092 0.000 1.124 148 S HN 0.655 nan 8.310 nan 0.000 0.465 149 L N 2.613 123.839 121.223 0.004 0.000 2.361 149 L HA 0.396 4.731 4.340 -0.007 0.000 0.278 149 L C -1.507 175.413 176.870 0.082 0.000 1.113 149 L CA -1.527 53.356 54.840 0.071 0.000 0.849 149 L CB 0.159 42.212 42.059 -0.009 0.000 1.155 149 L HN 0.608 nan 8.230 nan 0.000 0.452 150 P HA 0.006 nan 4.420 nan 0.000 0.323 150 P C 0.368 177.631 177.300 -0.062 0.000 1.319 150 P CA -0.294 62.777 63.100 -0.047 0.000 0.741 150 P CB 0.681 32.235 31.700 -0.243 0.000 1.545 151 E N -0.495 119.636 120.200 -0.116 0.000 2.170 151 E HA -0.146 4.199 4.350 -0.007 0.000 0.191 151 E C 1.633 178.185 176.600 -0.079 0.000 0.981 151 E CA 0.579 56.927 56.400 -0.088 0.000 0.830 151 E CB -0.171 29.476 29.700 -0.089 0.000 0.775 151 E HN 0.224 nan 8.360 nan 0.000 0.470 152 E N 1.284 121.417 120.200 -0.112 0.000 2.086 152 E HA -0.232 4.114 4.350 -0.007 0.000 0.200 152 E C 1.466 178.088 176.600 0.036 0.000 1.012 152 E CA 2.283 58.662 56.400 -0.035 0.000 0.812 152 E CB -0.085 29.601 29.700 -0.025 0.000 0.743 152 E HN 0.453 nan 8.360 nan 0.000 0.453 153 D N -1.223 119.218 120.400 0.068 0.000 2.106 153 D HA -0.102 4.533 4.640 -0.007 0.000 0.203 153 D C 2.043 178.254 176.300 -0.149 0.000 0.977 153 D CA 1.920 55.942 54.000 0.036 0.000 0.844 153 D CB -0.467 40.397 40.800 0.107 0.000 1.002 153 D HN 0.286 nan 8.370 nan 0.000 0.461 154 T N -1.433 113.020 114.554 -0.169 0.000 2.915 154 T HA -0.097 4.248 4.350 -0.007 0.000 0.269 154 T C 1.735 176.371 174.700 -0.107 0.000 1.071 154 T CA 1.093 63.069 62.100 -0.207 0.000 1.132 154 T CB -0.003 68.782 68.868 -0.137 0.000 0.878 154 T HN 0.046 nan 8.240 nan 0.000 0.479 155 K N 0.070 120.429 120.400 -0.068 0.000 2.287 155 K HA 0.324 4.640 4.320 -0.007 0.000 0.199 155 K C 1.931 178.512 176.600 -0.032 0.000 1.061 155 K CA 0.140 56.403 56.287 -0.041 0.000 0.976 155 K CB 0.119 32.599 32.500 -0.034 0.000 0.898 155 K HN 0.350 nan 8.250 nan 0.000 0.492 156 L N 0.087 121.293 121.223 -0.029 0.000 2.296 156 L HA 0.168 4.504 4.340 -0.007 0.000 0.193 156 L C 2.273 179.139 176.870 -0.007 0.000 1.123 156 L CA 0.350 55.182 54.840 -0.012 0.000 0.805 156 L CB -0.447 41.611 42.059 -0.003 0.000 1.004 156 L HN -0.113 nan 8.230 nan 0.000 0.478 157 K N 0.669 121.076 120.400 0.012 0.000 2.001 157 K HA -0.075 4.241 4.320 -0.007 0.000 0.208 157 K C 2.095 178.683 176.600 -0.019 0.000 1.048 157 K CA 1.533 57.845 56.287 0.041 0.000 0.932 157 K CB -0.239 32.345 32.500 0.140 0.000 0.715 157 K HN 0.125 nan 8.250 nan 0.000 0.437 158 I N 0.956 121.458 120.570 -0.113 0.000 2.142 158 I HA -0.218 3.947 4.170 -0.007 0.000 0.240 158 I C -1.054 174.953 176.117 -0.182 0.000 1.078 158 I CA 1.218 62.363 61.300 -0.259 0.000 1.343 158 I CB -0.974 36.742 38.000 -0.473 0.000 1.046 158 I HN 0.101 nan 8.210 nan 0.000 0.405 159 P HA -0.167 nan 4.420 nan 0.000 0.216 159 P C 1.955 179.264 177.300 0.015 0.000 1.150 159 P CA 1.482 64.617 63.100 0.058 0.000 0.837 159 P CB -0.020 31.699 31.700 0.032 0.000 0.786 160 L N -1.408 119.801 121.223 -0.024 0.000 2.046 160 L HA -0.162 4.173 4.340 -0.007 0.000 0.208 160 L C 2.417 179.234 176.870 -0.088 0.000 1.077 160 L CA 1.455 56.275 54.840 -0.033 0.000 0.747 160 L CB -0.739 41.314 42.059 -0.011 0.000 0.896 160 L HN -0.062 nan 8.230 nan 0.000 0.432 161 I N -1.300 119.198 120.570 -0.119 0.000 2.252 161 I HA -0.301 3.865 4.170 -0.007 0.000 0.245 161 I C 2.586 178.584 176.117 -0.198 0.000 1.102 161 I CA 0.896 62.081 61.300 -0.190 0.000 1.385 161 I CB -0.537 37.366 38.000 -0.162 0.000 1.064 161 I HN 0.290 nan 8.210 nan 0.000 0.414 162 H N 1.182 120.192 119.070 -0.101 0.000 2.390 162 H HA -0.129 4.423 4.556 -0.007 0.000 0.298 162 H C 2.407 177.671 175.328 -0.107 0.000 1.106 162 H CA 1.492 57.485 56.048 -0.092 0.000 1.297 162 H CB -0.191 29.532 29.762 -0.065 0.000 1.375 162 H HN 0.337 nan 8.280 nan 0.000 0.509 163 R N -0.040 120.464 120.500 0.008 0.000 2.161 163 R HA 0.105 4.441 4.340 -0.007 0.000 0.213 163 R C 2.514 178.748 176.300 -0.109 0.000 1.055 163 R CA 0.683 56.766 56.100 -0.029 0.000 0.996 163 R CB 0.067 30.360 30.300 -0.013 0.000 0.901 163 R HN 0.187 nan 8.270 nan 0.000 0.456 164 A N 1.445 124.101 122.820 -0.273 0.000 1.873 164 A HA -0.093 4.222 4.320 -0.007 0.000 0.215 164 A C 2.088 179.431 177.584 -0.401 0.000 1.186 164 A CA 1.031 52.690 52.037 -0.630 0.000 0.616 164 A CB -0.454 17.751 19.000 -1.325 0.000 0.823 164 A HN 0.130 nan 8.150 nan 0.000 0.442 165 L N -0.684 120.388 121.223 -0.253 0.000 2.141 165 L HA -0.233 4.102 4.340 -0.007 0.000 0.209 165 L C 2.751 179.598 176.870 -0.037 0.000 1.094 165 L CA 1.610 56.385 54.840 -0.109 0.000 0.763 165 L CB -1.067 40.955 42.059 -0.063 0.000 0.908 165 L HN 0.560 nan 8.230 nan 0.000 0.437 166 Q N 0.152 119.935 119.800 -0.028 0.000 2.119 166 Q HA -0.137 4.199 4.340 -0.007 0.000 0.201 166 Q C 2.309 178.316 176.000 0.013 0.000 0.972 166 Q CA 1.100 56.901 55.803 -0.004 0.000 0.847 166 Q CB -0.103 28.633 28.738 -0.003 0.000 0.903 166 Q HN 0.497 nan 8.270 nan 0.000 0.433 167 L N 0.383 121.617 121.223 0.018 0.000 2.313 167 L HA 0.055 4.390 4.340 -0.007 0.000 0.214 167 L C 0.876 177.806 176.870 0.100 0.000 1.119 167 L CA -0.344 54.535 54.840 0.066 0.000 0.809 167 L CB -0.158 41.962 42.059 0.102 0.000 0.933 167 L HN 0.045 nan 8.230 nan 0.000 0.449 168 A N -0.342 122.534 122.820 0.093 0.000 2.409 168 A HA 0.170 4.486 4.320 -0.007 0.000 0.267 168 A C 0.911 178.541 177.584 0.077 0.000 1.127 168 A CA -0.274 51.838 52.037 0.124 0.000 0.795 168 A CB 0.680 19.760 19.000 0.134 0.000 1.061 168 A HN 0.283 nan 8.150 nan 0.000 0.502 169 Q N 1.400 121.244 119.800 0.074 0.000 2.033 169 Q HA -0.030 4.306 4.340 -0.007 0.000 0.196 169 Q C 0.285 176.312 176.000 0.045 0.000 0.970 169 Q CA 0.708 56.542 55.803 0.051 0.000 0.828 169 Q CB -0.049 28.717 28.738 0.047 0.000 0.895 169 Q HN 0.788 nan 8.270 nan 0.000 0.440 170 R N 2.068 122.599 120.500 0.052 0.000 2.583 170 R HA 0.011 4.347 4.340 -0.007 0.000 0.274 170 R C -2.323 174.003 176.300 0.042 0.000 0.998 170 R CA -1.068 55.058 56.100 0.043 0.000 1.081 170 R CB -0.367 29.965 30.300 0.053 0.000 0.940 170 R HN 0.074 nan 8.270 nan 0.000 0.413 171 P HA -0.068 nan 4.420 nan 0.000 0.261 171 P C -0.673 176.633 177.300 0.011 0.000 1.183 171 P CA 0.237 63.341 63.100 0.007 0.000 0.761 171 P CB 0.462 32.154 31.700 -0.013 0.000 0.785 172 V N 4.099 124.023 119.914 0.017 0.000 2.407 172 V HA 0.198 4.314 4.120 -0.007 0.000 0.278 172 V C 0.510 176.601 176.094 -0.005 0.000 1.037 172 V CA 0.015 62.335 62.300 0.032 0.000 0.900 172 V CB 1.300 33.151 31.823 0.047 0.000 0.983 172 V HN 0.472 nan 8.190 nan 0.000 0.459 173 S N 6.000 121.691 115.700 -0.014 0.000 2.462 173 S HA 0.657 5.123 4.470 -0.007 0.000 0.294 173 S C -0.357 174.318 174.600 0.126 0.000 1.144 173 S CA -0.522 57.685 58.200 0.011 0.000 1.088 173 S CB 0.915 63.991 63.200 -0.206 0.000 1.009 173 S HN 0.491 nan 8.310 nan 0.000 0.484 174 L N 3.497 124.793 121.223 0.123 0.000 2.334 174 L HA 0.655 4.990 4.340 -0.007 0.000 0.277 174 L C -0.565 176.599 176.870 0.489 0.000 1.075 174 L CA -0.869 54.054 54.840 0.139 0.000 0.804 174 L CB 0.797 42.592 42.059 -0.440 0.000 1.174 174 L HN 0.443 nan 8.230 nan 0.000 0.438 175 L N 2.786 124.327 121.223 0.530 0.000 2.408 175 L HA 0.899 5.235 4.340 -0.007 0.000 0.268 175 L C -0.830 176.231 176.870 0.318 0.000 0.986 175 L CA -0.151 54.929 54.840 0.400 0.000 0.820 175 L CB 1.832 44.095 42.059 0.339 0.000 1.303 175 L HN 0.669 nan 8.230 nan 0.000 0.411 176 A N 2.926 125.784 122.820 0.063 0.000 2.365 176 A HA 0.919 5.234 4.320 -0.007 0.000 0.318 176 A C -0.945 176.565 177.584 -0.124 0.000 1.091 176 A CA -0.468 51.485 52.037 -0.141 0.000 0.763 176 A CB 1.458 20.072 19.000 -0.642 0.000 1.248 176 A HN 0.702 nan 8.150 nan 0.000 0.442 177 S N 3.104 118.776 115.700 -0.046 0.000 2.571 177 S HA 0.708 5.174 4.470 -0.007 0.000 0.284 177 S C -3.043 171.573 174.600 0.026 0.000 1.128 177 S CA -0.960 57.210 58.200 -0.051 0.000 0.970 177 S CB 2.138 65.288 63.200 -0.083 0.000 1.039 177 S HN 0.639 nan 8.310 nan 0.000 0.485 178 P HA 0.254 nan 4.420 nan 0.000 0.282 178 P C 0.042 177.428 177.300 0.142 0.000 1.249 178 P CA -0.589 62.569 63.100 0.097 0.000 0.806 178 P CB 1.083 32.809 31.700 0.044 0.000 0.984 179 W N 0.621 121.948 121.300 0.045 0.000 2.780 179 W HA 0.066 4.721 4.660 -0.007 0.000 0.272 179 W C 0.669 177.202 176.519 0.022 0.000 1.116 179 W CA 0.673 58.057 57.345 0.064 0.000 1.600 179 W CB 0.369 29.886 29.460 0.096 0.000 1.086 179 W HN 0.236 nan 8.180 nan 0.000 0.584 180 T N 0.199 114.860 114.554 0.178 0.000 2.906 180 T HA 0.334 4.680 4.350 -0.007 0.000 0.295 180 T C -0.205 174.298 174.700 -0.327 0.000 1.075 180 T CA -0.411 61.638 62.100 -0.085 0.000 1.005 180 T CB 1.527 70.346 68.868 -0.082 0.000 1.136 180 T HN -0.078 nan 8.240 nan 0.000 0.498 181 S N 3.443 118.665 115.700 -0.797 0.000 2.652 181 S HA 0.627 5.092 4.470 -0.007 0.000 0.270 181 S C -2.723 171.422 174.600 -0.758 0.000 1.243 181 S CA -1.279 56.138 58.200 -1.305 0.000 0.999 181 S CB 0.308 62.426 63.200 -1.803 0.000 0.973 181 S HN 0.534 nan 8.310 nan 0.000 0.544 182 P HA -0.012 nan 4.420 nan 0.000 0.264 182 P C 1.173 178.053 177.300 -0.701 0.000 1.173 182 P CA 0.378 63.070 63.100 -0.679 0.000 0.761 182 P CB 0.169 31.195 31.700 -1.124 0.000 0.794 183 T N -1.191 113.132 114.554 -0.384 0.000 3.023 183 T HA -0.081 4.265 4.350 -0.007 0.000 0.266 183 T C 1.275 175.889 174.700 -0.144 0.000 1.093 183 T CA 0.251 62.211 62.100 -0.234 0.000 1.129 183 T CB -0.644 68.170 68.868 -0.089 0.000 0.899 183 T HN 0.568 nan 8.240 nan 0.000 0.491 184 W N 1.356 122.590 121.300 -0.110 0.000 2.848 184 W HA 0.297 4.953 4.660 -0.008 0.000 0.241 184 W C 0.357 176.840 176.519 -0.060 0.000 1.289 184 W CA -0.388 56.914 57.345 -0.072 0.000 1.396 184 W CB -0.881 28.544 29.460 -0.059 0.000 1.138 184 W HN 0.267 nan 8.180 nan 0.000 0.677 185 L N 0.954 121.957 121.223 -0.367 0.000 2.818 185 L HA 0.292 4.628 4.340 -0.007 0.000 0.243 185 L C 0.301 176.920 176.870 -0.418 0.000 1.185 185 L CA 0.325 54.968 54.840 -0.327 0.000 0.988 185 L CB -0.265 41.438 42.059 -0.594 0.000 1.292 185 L HN -0.262 nan 8.230 nan 0.000 0.519 186 K N -0.590 119.605 120.400 -0.342 0.000 2.371 186 K HA 0.277 4.593 4.320 -0.007 0.000 0.251 186 K C 1.070 177.511 176.600 -0.265 0.000 0.934 186 K CA -0.164 55.914 56.287 -0.348 0.000 0.798 186 K CB 2.252 34.558 32.500 -0.324 0.000 1.204 186 K HN -0.055 nan 8.250 nan 0.000 0.427 187 T N -1.269 113.129 114.554 -0.259 0.000 2.737 187 T HA -0.207 4.139 4.350 -0.007 0.000 0.269 187 T C 1.151 175.769 174.700 -0.138 0.000 1.040 187 T CA 1.859 63.843 62.100 -0.193 0.000 1.142 187 T CB -0.253 68.513 68.868 -0.169 0.000 0.861 187 T HN 0.699 nan 8.240 nan 0.000 0.456 188 N N 1.205 119.826 118.700 -0.132 0.000 2.203 188 N HA 0.191 4.926 4.740 -0.007 0.000 0.207 188 N C 1.300 176.769 175.510 -0.068 0.000 1.130 188 N CA 0.365 53.361 53.050 -0.089 0.000 0.861 188 N CB -0.583 37.855 38.487 -0.082 0.000 1.005 188 N HN 0.645 nan 8.380 nan 0.000 0.507 189 G N 0.158 108.912 108.800 -0.076 0.000 2.441 189 G HA2 0.007 3.963 3.960 -0.007 0.000 0.298 189 G HA3 0.007 3.963 3.960 -0.007 0.000 0.298 189 G C -0.029 174.848 174.900 -0.038 0.000 0.949 189 G CA 0.626 45.699 45.100 -0.045 0.000 1.072 189 G HN 0.905 nan 8.290 nan 0.000 0.512 190 A N -1.158 121.626 122.820 -0.060 0.000 2.520 190 A HA 0.796 5.112 4.320 -0.007 0.000 0.298 190 A C 0.991 178.546 177.584 -0.048 0.000 1.051 190 A CA 0.159 52.176 52.037 -0.034 0.000 0.690 190 A CB 1.203 20.193 19.000 -0.016 0.000 1.281 190 A HN 1.510 nan 8.150 nan 0.000 0.402 191 V N -0.264 119.639 119.914 -0.018 0.000 2.626 191 V HA -0.000 4.115 4.120 -0.007 0.000 0.252 191 V C 0.774 176.910 176.094 0.070 0.000 1.067 191 V CA 1.939 64.234 62.300 -0.007 0.000 1.081 191 V CB -1.554 30.270 31.823 0.002 0.000 0.686 191 V HN 0.946 nan 8.190 nan 0.000 0.468 192 N N 0.444 119.206 118.700 0.102 0.000 3.061 192 N HA 0.628 5.364 4.740 -0.007 0.000 0.346 192 N C 0.482 176.028 175.510 0.060 0.000 1.392 192 N CA 0.168 53.295 53.050 0.128 0.000 0.762 192 N CB 0.332 38.914 38.487 0.158 0.000 1.367 192 N HN 0.929 nan 8.380 nan 0.000 0.607 193 G N -0.521 108.316 108.800 0.061 0.000 2.880 193 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.617 193 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.617 193 G C -0.630 174.274 174.900 0.006 0.000 1.493 193 G CA -0.084 45.034 45.100 0.029 0.000 0.916 193 G HN 0.895 nan 8.290 nan 0.000 0.553 194 K N 0.683 121.072 120.400 -0.017 0.000 2.402 194 K HA 0.455 4.770 4.320 -0.007 0.000 0.279 194 K C 0.587 177.139 176.600 -0.079 0.000 1.082 194 K CA 0.883 57.138 56.287 -0.054 0.000 1.080 194 K CB -0.614 31.857 32.500 -0.048 0.000 0.899 194 K HN 1.850 nan 8.250 nan 0.000 0.469 195 G N 2.359 111.090 108.800 -0.115 0.000 2.405 195 G HA2 0.222 4.178 3.960 -0.007 0.000 0.312 195 G HA3 0.222 4.178 3.960 -0.007 0.000 0.312 195 G C -1.374 173.389 174.900 -0.228 0.000 1.579 195 G CA -0.701 44.306 45.100 -0.154 0.000 0.933 195 G HN 0.524 nan 8.290 nan 0.000 0.628 196 S N 0.603 116.144 115.700 -0.265 0.000 2.801 196 S HA 0.733 5.199 4.470 -0.007 0.000 0.312 196 S C 0.317 174.657 174.600 -0.433 0.000 1.112 196 S CA -0.891 57.075 58.200 -0.391 0.000 0.943 196 S CB 1.066 64.101 63.200 -0.276 0.000 1.269 196 S HN 0.646 nan 8.310 nan 0.000 0.558 197 L N 1.319 122.219 121.223 -0.538 0.000 2.467 197 L HA 0.231 4.566 4.340 -0.007 0.000 0.270 197 L C 0.534 177.200 176.870 -0.340 0.000 1.205 197 L CA -0.032 54.486 54.840 -0.536 0.000 0.828 197 L CB 0.245 41.828 42.059 -0.793 0.000 1.101 197 L HN 0.506 nan 8.230 nan 0.000 0.479 198 K N 1.172 121.300 120.400 -0.454 0.000 2.295 198 K HA 0.358 4.674 4.320 -0.007 0.000 0.270 198 K C 0.630 177.128 176.600 -0.171 0.000 1.011 198 K CA 0.621 56.590 56.287 -0.530 0.000 0.953 198 K CB 0.727 32.439 32.500 -1.315 0.000 0.956 198 K HN 0.813 nan 8.250 nan 0.000 0.477 199 G N 1.549 110.328 108.800 -0.035 0.000 2.509 199 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.259 199 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.259 199 G C -1.104 173.880 174.900 0.140 0.000 1.169 199 G CA 0.320 45.523 45.100 0.171 0.000 0.953 199 G HN 0.677 nan 8.290 nan 0.000 0.563 200 Q N -1.125 118.721 119.800 0.076 0.000 2.435 200 Q HA 0.677 5.012 4.340 -0.007 0.000 0.282 200 Q C -3.188 172.452 176.000 -0.599 0.000 1.020 200 Q CA -1.920 53.752 55.803 -0.219 0.000 0.820 200 Q CB 2.038 30.706 28.738 -0.116 0.000 1.436 200 Q HN 0.517 nan 8.270 nan 0.000 0.395 201 P HA -0.004 nan 4.420 nan 0.000 0.266 201 P C 0.749 177.954 177.300 -0.159 0.000 1.180 201 P CA 2.207 65.037 63.100 -0.449 0.000 0.765 201 P CB 0.389 32.053 31.700 -0.061 0.000 0.806 202 G N 1.574 110.380 108.800 0.009 0.000 2.320 202 G HA2 -0.254 3.701 3.960 -0.007 0.000 0.242 202 G HA3 -0.254 3.701 3.960 -0.007 0.000 0.242 202 G C 0.310 175.265 174.900 0.091 0.000 1.033 202 G CA 0.526 45.658 45.100 0.054 0.000 0.620 202 G HN 0.738 nan 8.290 nan 0.000 0.517 203 D N 0.255 120.719 120.400 0.106 0.000 2.314 203 D HA 0.374 5.010 4.640 -0.007 0.000 0.252 203 D C 1.797 178.213 176.300 0.193 0.000 1.295 203 D CA -0.014 54.073 54.000 0.144 0.000 0.995 203 D CB 0.053 40.967 40.800 0.191 0.000 1.125 203 D HN 0.353 nan 8.370 nan 0.000 0.537 204 I N -1.133 119.478 120.570 0.068 0.000 2.617 204 I HA -0.181 3.985 4.170 -0.007 0.000 0.256 204 I C 1.528 177.754 176.117 0.181 0.000 1.167 204 I CA 0.626 61.924 61.300 -0.002 0.000 1.469 204 I CB -0.059 37.760 38.000 -0.302 0.000 1.098 204 I HN 0.333 nan 8.210 nan 0.000 0.436 205 Y N 0.113 120.635 120.300 0.370 0.000 2.109 205 Y HA -0.294 4.251 4.550 -0.007 0.000 0.285 205 Y C 2.566 178.657 175.900 0.318 0.000 1.131 205 Y CA 2.007 60.337 58.100 0.383 0.000 1.121 205 Y CB -0.833 37.773 38.460 0.244 0.000 0.987 205 Y HN 0.195 nan 8.280 nan 0.000 0.495 206 H N -0.586 118.758 119.070 0.456 0.000 2.422 206 H HA -0.155 4.397 4.556 -0.008 0.000 0.298 206 H C 2.059 177.686 175.328 0.499 0.000 1.098 206 H CA 1.599 57.935 56.048 0.480 0.000 1.315 206 H CB -0.050 29.987 29.762 0.458 0.000 1.382 206 H HN 0.272 nan 8.280 nan 0.000 0.523 207 Q N -0.403 119.678 119.800 0.469 0.000 2.123 207 Q HA -0.049 4.287 4.340 -0.007 0.000 0.199 207 Q C 2.241 178.452 176.000 0.351 0.000 0.966 207 Q CA 1.323 57.326 55.803 0.333 0.000 0.845 207 Q CB -0.246 28.627 28.738 0.225 0.000 0.907 207 Q HN 0.471 nan 8.270 nan 0.000 0.439 208 T N 0.633 115.435 114.554 0.413 0.000 2.708 208 T HA -0.160 4.186 4.350 -0.007 0.000 0.266 208 T C 1.255 176.257 174.700 0.502 0.000 1.037 208 T CA 0.932 63.292 62.100 0.434 0.000 1.146 208 T CB -0.367 68.798 68.868 0.496 0.000 0.865 208 T HN 0.492 nan 8.240 nan 0.000 0.435 209 W N 1.618 123.067 121.300 0.248 0.000 2.332 209 W HA -0.202 4.454 4.660 -0.007 0.000 0.321 209 W C 2.655 179.481 176.519 0.511 0.000 1.219 209 W CA 0.895 58.383 57.345 0.238 0.000 1.277 209 W CB -0.270 29.235 29.460 0.075 0.000 1.161 209 W HN 0.283 nan 8.180 nan 0.000 0.476 210 A N 0.725 123.847 122.820 0.504 0.000 1.948 210 A HA -0.281 4.034 4.320 -0.007 0.000 0.220 210 A C 1.900 179.592 177.584 0.181 0.000 1.177 210 A CA 2.095 54.249 52.037 0.195 0.000 0.636 210 A CB -1.036 17.990 19.000 0.044 0.000 0.815 210 A HN 0.453 nan 8.150 nan 0.000 0.449 211 R N -2.174 118.468 120.500 0.236 0.000 2.115 211 R HA -0.148 4.188 4.340 -0.007 0.000 0.230 211 R C 1.977 178.389 176.300 0.187 0.000 1.111 211 R CA 1.532 57.737 56.100 0.175 0.000 0.976 211 R CB -0.465 29.941 30.300 0.176 0.000 0.870 211 R HN 0.686 nan 8.270 nan 0.000 0.445 212 Y N -0.089 120.297 120.300 0.143 0.000 2.207 212 Y HA -0.269 4.277 4.550 -0.007 0.000 0.287 212 Y C 1.435 177.323 175.900 -0.020 0.000 1.156 212 Y CA 1.744 59.915 58.100 0.119 0.000 1.182 212 Y CB -0.192 38.428 38.460 0.267 0.000 0.979 212 Y HN 0.002 nan 8.280 nan 0.000 0.521 213 F N -0.780 119.152 119.950 -0.029 0.000 2.095 213 F HA -0.282 4.240 4.527 -0.008 0.000 0.298 213 F C 2.360 178.109 175.800 -0.085 0.000 1.104 213 F CA 1.752 59.688 58.000 -0.107 0.000 1.232 213 F CB -1.131 37.744 39.000 -0.208 0.000 0.987 213 F HN -0.109 nan 8.300 nan 0.000 0.475 214 V N -0.040 119.938 119.914 0.106 0.000 2.358 214 V HA -0.246 3.869 4.120 -0.007 0.000 0.246 214 V C 2.399 178.433 176.094 -0.099 0.000 1.047 214 V CA 1.553 63.886 62.300 0.055 0.000 1.035 214 V CB -0.559 31.308 31.823 0.073 0.000 0.658 214 V HN 0.209 nan 8.190 nan 0.000 0.452 215 K N -0.234 119.981 120.400 -0.308 0.000 2.057 215 K HA -0.163 4.152 4.320 -0.007 0.000 0.207 215 K C 2.043 178.137 176.600 -0.844 0.000 1.049 215 K CA 1.551 57.397 56.287 -0.736 0.000 0.931 215 K CB -0.854 30.831 32.500 -1.359 0.000 0.714 215 K HN 0.484 nan 8.250 nan 0.000 0.440 216 F N 2.123 121.619 119.950 -0.757 0.000 2.065 216 F HA -0.223 4.300 4.527 -0.007 0.000 0.298 216 F C 2.025 177.679 175.800 -0.244 0.000 1.112 216 F CA 1.525 59.309 58.000 -0.358 0.000 1.212 216 F CB -0.413 38.384 39.000 -0.338 0.000 0.975 216 F HN -0.117 nan 8.300 nan 0.000 0.476 217 L N -0.200 120.797 121.223 -0.377 0.000 2.141 217 L HA -0.186 4.150 4.340 -0.007 0.000 0.209 217 L C 2.231 178.841 176.870 -0.434 0.000 1.094 217 L CA 1.103 55.620 54.840 -0.539 0.000 0.763 217 L CB -0.894 40.729 42.059 -0.728 0.000 0.908 217 L HN 0.121 nan 8.230 nan 0.000 0.437 218 D N 0.568 120.861 120.400 -0.178 0.000 2.103 218 D HA -0.220 4.416 4.640 -0.007 0.000 0.190 218 D C 2.239 178.520 176.300 -0.032 0.000 0.997 218 D CA 1.775 55.795 54.000 0.035 0.000 0.833 218 D CB -0.124 40.664 40.800 -0.020 0.000 0.961 218 D HN 0.314 nan 8.370 nan 0.000 0.447 219 A N 0.327 123.094 122.820 -0.089 0.000 1.873 219 A HA -0.246 4.069 4.320 -0.007 0.000 0.218 219 A C 2.235 179.882 177.584 0.105 0.000 1.193 219 A CA 1.508 53.559 52.037 0.025 0.000 0.629 219 A CB -1.281 17.774 19.000 0.092 0.000 0.826 219 A HN 0.257 nan 8.150 nan 0.000 0.447 220 Y N -0.181 119.997 120.300 -0.203 0.000 2.274 220 Y HA -0.060 4.486 4.550 -0.007 0.000 0.290 220 Y C 2.882 178.783 175.900 0.002 0.000 1.145 220 Y CA 0.728 58.770 58.100 -0.097 0.000 1.203 220 Y CB -0.517 37.836 38.460 -0.177 0.000 0.984 220 Y HN 0.349 nan 8.280 nan 0.000 0.533 221 A N 0.024 122.906 122.820 0.103 0.000 1.898 221 A HA -0.211 4.104 4.320 -0.007 0.000 0.216 221 A C 2.002 179.606 177.584 0.033 0.000 1.181 221 A CA 1.707 53.793 52.037 0.082 0.000 0.620 221 A CB -0.653 18.425 19.000 0.130 0.000 0.819 221 A HN 0.493 nan 8.150 nan 0.000 0.442 222 E N -0.766 119.422 120.200 -0.020 0.000 2.273 222 E HA -0.191 4.154 4.350 -0.007 0.000 0.198 222 E C 0.903 177.336 176.600 -0.279 0.000 1.002 222 E CA 1.134 57.444 56.400 -0.151 0.000 0.828 222 E CB -0.163 29.409 29.700 -0.213 0.000 0.747 222 E HN 0.718 nan 8.360 nan 0.000 0.491 223 H N -0.420 118.627 119.070 -0.038 0.000 2.542 223 H HA 0.219 4.771 4.556 -0.007 0.000 0.283 223 H C -0.050 175.325 175.328 0.079 0.000 1.059 223 H CA 0.123 56.160 56.048 -0.018 0.000 1.162 223 H CB 0.491 30.163 29.762 -0.149 0.000 1.539 223 H HN -0.008 nan 8.280 nan 0.000 0.543 224 K N 0.738 121.207 120.400 0.116 0.000 3.117 224 K HA -0.145 4.171 4.320 -0.007 0.000 0.269 224 K C -0.918 175.767 176.600 0.141 0.000 1.098 224 K CA 0.199 56.558 56.287 0.119 0.000 0.785 224 K CB -1.297 31.261 32.500 0.095 0.000 1.242 224 K HN 0.241 nan 8.250 nan 0.000 0.491 225 L N 1.077 122.348 121.223 0.080 0.000 2.381 225 L HA 0.374 4.710 4.340 -0.007 0.000 0.274 225 L C -0.202 176.640 176.870 -0.046 0.000 0.988 225 L CA -0.978 53.852 54.840 -0.017 0.000 0.824 225 L CB 1.787 43.815 42.059 -0.051 0.000 1.263 225 L HN 0.005 nan 8.230 nan 0.000 0.410 226 Q N 2.747 122.465 119.800 -0.138 0.000 2.337 226 Q HA 0.530 4.866 4.340 -0.007 0.000 0.266 226 Q C -1.076 174.787 176.000 -0.229 0.000 1.023 226 Q CA -0.553 55.204 55.803 -0.076 0.000 0.829 226 Q CB 2.853 31.590 28.738 -0.001 0.000 1.306 226 Q HN 0.312 nan 8.270 nan 0.000 0.449 227 F N 0.429 120.383 119.950 0.006 0.000 2.379 227 F HA 0.166 4.689 4.527 -0.007 0.000 0.332 227 F C 1.086 176.934 175.800 0.081 0.000 1.096 227 F CA -0.587 57.436 58.000 0.038 0.000 1.105 227 F CB 0.788 39.786 39.000 -0.004 0.000 1.189 227 F HN 0.710 nan 8.300 nan 0.000 0.515 228 W N 3.103 124.462 121.300 0.097 0.000 2.481 228 W HA 0.480 5.136 4.660 -0.007 0.000 0.293 228 W C -0.325 176.197 176.519 0.006 0.000 1.201 228 W CA 0.857 58.209 57.345 0.011 0.000 1.328 228 W CB -0.073 29.369 29.460 -0.030 0.000 1.112 228 W HN 0.433 nan 8.180 nan 0.000 0.546 229 A N 0.474 123.057 122.820 -0.396 0.000 2.604 229 A HA 0.553 4.869 4.320 -0.007 0.000 0.295 229 A C -1.305 176.089 177.584 -0.316 0.000 1.067 229 A CA -0.228 51.385 52.037 -0.707 0.000 0.683 229 A CB 0.709 18.735 19.000 -1.622 0.000 1.281 229 A HN 0.562 nan 8.150 nan 0.000 0.407 230 V N -0.706 119.041 119.914 -0.277 0.000 2.815 230 V HA 0.947 5.063 4.120 -0.007 0.000 0.314 230 V C 0.174 176.166 176.094 -0.170 0.000 1.064 230 V CA 0.065 62.261 62.300 -0.172 0.000 0.952 230 V CB 1.361 33.151 31.823 -0.056 0.000 1.020 230 V HN 1.631 nan 8.190 nan 0.000 0.439 231 T N 0.406 114.896 114.554 -0.107 0.000 2.934 231 T HA 0.675 5.021 4.350 -0.007 0.000 0.283 231 T C 1.087 175.767 174.700 -0.033 0.000 1.005 231 T CA -0.039 61.998 62.100 -0.106 0.000 1.041 231 T CB 1.596 70.392 68.868 -0.119 0.000 1.042 231 T HN 1.601 nan 8.240 nan 0.000 0.505 232 A N 0.779 123.533 122.820 -0.110 0.000 2.216 232 A HA 0.337 4.653 4.320 -0.007 0.000 0.214 232 A C 0.741 178.297 177.584 -0.047 0.000 1.160 232 A CA 1.100 53.065 52.037 -0.120 0.000 0.725 232 A CB -0.985 17.904 19.000 -0.185 0.000 0.784 232 A HN 1.165 nan 8.150 nan 0.000 0.472 233 E N -1.797 118.361 120.200 -0.070 0.000 3.703 233 E HA -0.015 4.330 4.350 -0.007 0.000 0.328 233 E C -1.206 175.225 176.600 -0.282 0.000 1.142 233 E CA -0.056 56.286 56.400 -0.096 0.000 0.894 233 E CB -0.928 28.693 29.700 -0.132 0.000 1.117 233 E HN 0.257 nan 8.360 nan 0.000 0.528 234 N N 3.487 121.914 118.700 -0.455 0.000 2.452 234 N HA 0.233 4.968 4.740 -0.007 0.000 0.266 234 N C -0.758 174.380 175.510 -0.620 0.000 1.175 234 N CA 0.637 53.242 53.050 -0.741 0.000 0.945 234 N CB 0.446 37.954 38.487 -1.631 0.000 1.063 234 N HN 0.591 nan 8.380 nan 0.000 0.472 235 E N 1.623 121.467 120.200 -0.595 0.000 2.273 235 E HA -0.173 4.172 4.350 -0.007 0.000 0.177 235 E C -1.770 174.598 176.600 -0.386 0.000 1.511 235 E CA 0.029 56.113 56.400 -0.527 0.000 0.675 235 E CB -0.371 29.078 29.700 -0.419 0.000 1.094 235 E HN 0.689 nan 8.360 nan 0.000 0.348 236 P HA -0.239 nan 4.420 nan 0.000 0.218 236 P C 1.533 178.805 177.300 -0.046 0.000 1.149 236 P CA 1.810 64.876 63.100 -0.056 0.000 0.817 236 P CB 0.057 31.814 31.700 0.094 0.000 0.785 237 S N 0.558 116.152 115.700 -0.176 0.000 2.383 237 S HA -0.139 4.327 4.470 -0.007 0.000 0.229 237 S C 2.272 176.731 174.600 -0.235 0.000 1.030 237 S CA 1.279 59.413 58.200 -0.110 0.000 1.002 237 S CB -1.479 61.628 63.200 -0.155 0.000 0.829 237 S HN 0.155 nan 8.310 nan 0.000 0.467 238 A N 1.853 124.419 122.820 -0.424 0.000 1.940 238 A HA 0.170 4.486 4.320 -0.007 0.000 0.219 238 A C 2.295 179.503 177.584 -0.627 0.000 1.176 238 A CA 1.444 53.004 52.037 -0.794 0.000 0.631 238 A CB -1.727 16.443 19.000 -1.383 0.000 0.814 238 A HN 0.763 nan 8.150 nan 0.000 0.446 239 G N -0.909 107.679 108.800 -0.354 0.000 2.916 239 G HA2 0.181 4.137 3.960 -0.007 0.000 0.205 239 G HA3 0.181 4.137 3.960 -0.007 0.000 0.205 239 G C 0.901 175.713 174.900 -0.148 0.000 1.163 239 G CA 0.686 45.663 45.100 -0.204 0.000 0.821 239 G HN 0.484 nan 8.290 nan 0.000 0.515 240 L N -0.842 120.295 121.223 -0.143 0.000 2.858 240 L HA 0.411 4.746 4.340 -0.007 0.000 0.251 240 L C -0.042 176.781 176.870 -0.078 0.000 1.149 240 L CA -0.160 54.628 54.840 -0.086 0.000 0.955 240 L CB 0.366 42.399 42.059 -0.042 0.000 1.289 240 L HN -0.007 nan 8.230 nan 0.000 0.542 241 L N -0.755 120.411 121.223 -0.095 0.000 2.282 241 L HA 0.566 4.902 4.340 -0.007 0.000 0.288 241 L C 0.842 177.709 176.870 -0.006 0.000 1.033 241 L CA -0.143 54.669 54.840 -0.045 0.000 0.807 241 L CB 1.499 43.539 42.059 -0.033 0.000 1.209 241 L HN 0.101 nan 8.230 nan 0.000 0.423 242 S N 2.223 117.913 115.700 -0.017 0.000 4.150 242 S HA -0.241 4.225 4.470 -0.007 0.000 0.575 242 S C 0.610 175.200 174.600 -0.018 0.000 1.878 242 S CA 1.113 59.302 58.200 -0.017 0.000 4.245 242 S CB -1.364 61.824 63.200 -0.020 0.000 0.231 242 S HN 1.110 nan 8.310 nan 0.000 0.469 243 G N 0.703 109.488 108.800 -0.025 0.000 3.712 243 G HA2 0.512 4.468 3.960 -0.007 0.000 0.327 243 G HA3 0.512 4.468 3.960 -0.007 0.000 0.327 243 G C -0.907 173.958 174.900 -0.059 0.000 1.566 243 G CA -0.373 44.709 45.100 -0.030 0.000 0.953 243 G HN 0.573 nan 8.290 nan 0.000 0.488 244 Y N 4.348 124.556 120.300 -0.153 0.000 2.632 244 Y HA 0.178 4.723 4.550 -0.008 0.000 0.329 244 Y C -1.029 174.701 175.900 -0.283 0.000 1.174 244 Y CA -1.380 56.573 58.100 -0.246 0.000 1.469 244 Y CB 1.351 39.672 38.460 -0.231 0.000 1.242 244 Y HN 0.362 nan 8.280 nan 0.000 0.540 245 P HA -0.165 nan 4.420 nan 0.000 0.216 245 P C -0.491 176.495 177.300 -0.524 0.000 1.150 245 P CA 1.446 64.139 63.100 -0.678 0.000 0.837 245 P CB -0.124 31.110 31.700 -0.776 0.000 0.786 246 F N -1.905 117.759 119.950 -0.476 0.000 2.572 246 F HA 0.603 5.126 4.527 -0.006 0.000 0.342 246 F C 0.568 176.498 175.800 0.217 0.000 1.064 246 F CA -2.083 55.837 58.000 -0.133 0.000 1.008 246 F CB -0.658 38.251 39.000 -0.152 0.000 1.303 246 F HN -0.430 nan 8.300 nan 0.000 0.492 247 Q N 0.809 120.947 119.800 0.564 0.000 2.398 247 Q HA 0.299 4.635 4.340 -0.007 0.000 0.329 247 Q C -0.430 175.874 176.000 0.506 0.000 1.079 247 Q CA 0.466 56.545 55.803 0.461 0.000 1.041 247 Q CB 0.052 29.021 28.738 0.385 0.000 1.084 247 Q HN 0.806 nan 8.270 nan 0.000 0.386 248 C N 0.486 119.947 119.300 0.269 0.000 3.321 248 C HA 0.876 5.332 4.460 -0.007 0.000 0.329 248 C C -1.697 173.283 174.990 -0.016 0.000 1.394 248 C CA -1.231 57.862 59.018 0.126 0.000 1.291 248 C CB 0.942 28.733 27.740 0.085 0.000 1.606 248 C HN 0.752 nan 8.230 nan 0.000 0.463 249 L N 1.691 122.870 121.223 -0.074 0.000 2.580 249 L HA 0.725 5.061 4.340 -0.007 0.000 0.266 249 L C 0.098 176.897 176.870 -0.119 0.000 0.955 249 L CA 0.237 54.978 54.840 -0.166 0.000 0.886 249 L CB 1.344 43.299 42.059 -0.173 0.000 1.263 249 L HN 1.362 nan 8.230 nan 0.000 0.406 250 G N 3.421 112.078 108.800 -0.239 0.000 2.372 250 G HA2 0.554 4.510 3.960 -0.007 0.000 0.283 250 G HA3 0.554 4.510 3.960 -0.007 0.000 0.283 250 G C -1.273 173.481 174.900 -0.244 0.000 1.177 250 G CA -0.078 44.934 45.100 -0.147 0.000 0.842 250 G HN 0.346 nan 8.290 nan 0.000 0.503 251 F N 0.311 120.252 119.950 -0.014 0.000 2.569 251 F HA 0.435 4.959 4.527 -0.006 0.000 0.312 251 F C 0.860 176.754 175.800 0.157 0.000 1.109 251 F CA -0.796 57.221 58.000 0.028 0.000 0.919 251 F CB 2.387 41.379 39.000 -0.014 0.000 1.211 251 F HN 0.605 nan 8.300 nan 0.000 0.446 252 T N -0.317 114.376 114.554 0.232 0.000 2.882 252 T HA 0.254 4.600 4.350 -0.007 0.000 0.287 252 T C -1.914 172.537 174.700 -0.416 0.000 1.014 252 T CA -1.748 60.356 62.100 0.006 0.000 1.049 252 T CB 1.355 70.218 68.868 -0.009 0.000 1.001 252 T HN 0.333 nan 8.240 nan 0.000 0.525 253 P HA -0.118 nan 4.420 nan 0.000 0.217 253 P C 1.029 177.951 177.300 -0.630 0.000 1.148 253 P CA 1.177 63.297 63.100 -1.632 0.000 0.828 253 P CB 0.134 30.818 31.700 -1.694 0.000 0.783 254 E N -1.253 118.738 120.200 -0.348 0.000 2.047 254 E HA -0.192 4.154 4.350 -0.007 0.000 0.191 254 E C 2.243 178.860 176.600 0.028 0.000 0.987 254 E CA 1.037 57.355 56.400 -0.138 0.000 0.799 254 E CB -1.116 28.529 29.700 -0.092 0.000 0.752 254 E HN 0.499 nan 8.360 nan 0.000 0.449 255 H N -0.228 118.837 119.070 -0.008 0.000 2.423 255 H HA -0.092 4.460 4.556 -0.006 0.000 0.297 255 H C 2.186 177.725 175.328 0.352 0.000 1.075 255 H CA 1.189 57.342 56.048 0.174 0.000 1.342 255 H CB 0.336 30.197 29.762 0.164 0.000 1.395 255 H HN 0.153 nan 8.280 nan 0.000 0.530 256 Q N 0.716 120.679 119.800 0.272 0.000 2.046 256 Q HA -0.168 4.167 4.340 -0.007 0.000 0.200 256 Q C 2.575 178.628 176.000 0.087 0.000 0.975 256 Q CA 1.175 57.043 55.803 0.109 0.000 0.836 256 Q CB -0.011 28.739 28.738 0.021 0.000 0.896 256 Q HN 0.340 nan 8.270 nan 0.000 0.428 257 R N 0.162 120.667 120.500 0.009 0.000 2.112 257 R HA -0.214 4.121 4.340 -0.007 0.000 0.242 257 R C 1.418 177.748 176.300 0.050 0.000 1.137 257 R CA 2.205 58.300 56.100 -0.008 0.000 0.944 257 R CB -0.243 30.023 30.300 -0.056 0.000 0.857 257 R HN 0.409 nan 8.270 nan 0.000 0.435 258 D N -0.307 120.164 120.400 0.119 0.000 2.123 258 D HA -0.160 4.476 4.640 -0.007 0.000 0.200 258 D C 1.655 178.072 176.300 0.195 0.000 0.976 258 D CA 0.926 55.005 54.000 0.132 0.000 0.831 258 D CB -0.484 40.386 40.800 0.115 0.000 0.974 258 D HN 0.198 nan 8.370 nan 0.000 0.469 259 F N 1.938 121.998 119.950 0.184 0.000 2.091 259 F HA -0.190 4.333 4.527 -0.007 0.000 0.299 259 F C 2.156 177.961 175.800 0.007 0.000 1.103 259 F CA 1.115 59.232 58.000 0.195 0.000 1.228 259 F CB -0.487 38.711 39.000 0.331 0.000 0.984 259 F HN -0.142 nan 8.300 nan 0.000 0.477 260 I N 0.192 120.640 120.570 -0.202 0.000 2.127 260 I HA -0.346 3.819 4.170 -0.007 0.000 0.241 260 I C 2.738 178.682 176.117 -0.288 0.000 1.075 260 I CA 1.422 62.499 61.300 -0.373 0.000 1.334 260 I CB -1.099 36.781 38.000 -0.200 0.000 1.040 260 I HN 0.254 nan 8.210 nan 0.000 0.405 261 A N 0.904 123.682 122.820 -0.070 0.000 1.858 261 A HA -0.184 4.132 4.320 -0.007 0.000 0.216 261 A C 2.380 179.951 177.584 -0.023 0.000 1.190 261 A CA 1.522 53.586 52.037 0.046 0.000 0.617 261 A CB -0.465 18.571 19.000 0.059 0.000 0.827 261 A HN 0.277 nan 8.150 nan 0.000 0.443 262 R N -0.413 120.065 120.500 -0.037 0.000 2.093 262 R HA 0.016 4.351 4.340 -0.007 0.000 0.224 262 R C 0.756 177.012 176.300 -0.073 0.000 1.101 262 R CA 1.504 57.592 56.100 -0.021 0.000 0.979 262 R CB -0.447 29.867 30.300 0.024 0.000 0.877 262 R HN 0.635 nan 8.270 nan 0.000 0.441 263 D N -0.665 119.626 120.400 -0.182 0.000 3.165 263 D HA -0.012 4.623 4.640 -0.007 0.000 0.264 263 D C 1.786 177.799 176.300 -0.479 0.000 1.363 263 D CA -0.160 53.714 54.000 -0.211 0.000 1.166 263 D CB -0.254 40.583 40.800 0.062 0.000 1.291 263 D HN -0.063 nan 8.370 nan 0.000 0.390 264 L N 2.050 122.713 121.223 -0.934 0.000 2.072 264 L HA 0.123 4.458 4.340 -0.007 0.000 0.205 264 L C 2.120 178.520 176.870 -0.784 0.000 1.079 264 L CA 2.140 56.380 54.840 -1.000 0.000 0.752 264 L CB -0.939 40.230 42.059 -1.484 0.000 0.906 264 L HN 0.087 nan 8.230 nan 0.000 0.436 265 G N -0.367 107.872 108.800 -0.935 0.000 2.484 265 G HA2 -0.183 3.772 3.960 -0.007 0.000 0.215 265 G HA3 -0.183 3.772 3.960 -0.007 0.000 0.215 265 G C -0.546 173.693 174.900 -1.102 0.000 1.219 265 G CA 0.893 45.133 45.100 -1.434 0.000 0.791 265 G HN 0.343 nan 8.290 nan 0.000 0.550 266 P HA -0.144 nan 4.420 nan 0.000 0.217 266 P C 2.132 179.312 177.300 -0.201 0.000 1.162 266 P CA 2.396 65.318 63.100 -0.296 0.000 0.901 266 P CB -0.397 31.194 31.700 -0.183 0.000 0.793 267 T N -0.468 113.951 114.554 -0.225 0.000 2.684 267 T HA -0.160 4.185 4.350 -0.007 0.000 0.267 267 T C 1.840 176.470 174.700 -0.118 0.000 1.036 267 T CA 1.145 63.161 62.100 -0.140 0.000 1.148 267 T CB -1.024 67.763 68.868 -0.134 0.000 0.863 267 T HN 0.039 nan 8.240 nan 0.000 0.436 268 L N 0.443 121.555 121.223 -0.185 0.000 2.017 268 L HA -0.094 4.241 4.340 -0.007 0.000 0.208 268 L C 2.929 179.785 176.870 -0.023 0.000 1.073 268 L CA 1.310 56.087 54.840 -0.106 0.000 0.745 268 L CB -0.531 41.420 42.059 -0.179 0.000 0.894 268 L HN 0.276 nan 8.230 nan 0.000 0.432 269 A N -0.360 122.432 122.820 -0.046 0.000 1.933 269 A HA -0.265 4.051 4.320 -0.007 0.000 0.218 269 A C 1.928 179.524 177.584 0.020 0.000 1.175 269 A CA 1.980 54.044 52.037 0.045 0.000 0.628 269 A CB -0.736 18.324 19.000 0.100 0.000 0.814 269 A HN 0.498 nan 8.150 nan 0.000 0.444 270 N N -0.096 118.598 118.700 -0.011 0.000 2.609 270 N HA -0.055 4.681 4.740 -0.007 0.000 0.190 270 N C 0.595 176.102 175.510 -0.005 0.000 1.157 270 N CA 0.925 53.966 53.050 -0.016 0.000 0.918 270 N CB -0.207 38.267 38.487 -0.022 0.000 0.978 270 N HN 0.573 nan 8.380 nan 0.000 0.448 271 S N -2.800 112.913 115.700 0.022 0.000 2.726 271 S HA 0.280 4.746 4.470 -0.007 0.000 0.308 271 S C 1.381 175.993 174.600 0.021 0.000 1.115 271 S CA -0.064 58.133 58.200 -0.005 0.000 0.965 271 S CB 0.849 64.040 63.200 -0.014 0.000 1.145 271 S HN 0.208 nan 8.310 nan 0.000 0.532 272 T N -1.304 113.151 114.554 -0.166 0.000 2.881 272 T HA -0.106 4.239 4.350 -0.007 0.000 0.270 272 T C 0.901 175.423 174.700 -0.297 0.000 1.068 272 T CA 1.142 63.122 62.100 -0.200 0.000 1.131 272 T CB -0.889 67.796 68.868 -0.306 0.000 0.871 272 T HN 0.754 nan 8.240 nan 0.000 0.479 273 H N 1.330 120.381 119.070 -0.032 0.000 2.607 273 H HA 0.144 4.695 4.556 -0.007 0.000 0.288 273 H C 1.690 176.953 175.328 -0.107 0.000 1.058 273 H CA 0.759 56.758 56.048 -0.081 0.000 1.178 273 H CB -0.729 29.017 29.762 -0.026 0.000 1.340 273 H HN 0.878 nan 8.280 nan 0.000 0.591 274 H N -0.553 118.539 119.070 0.037 0.000 2.457 274 H HA -0.043 4.509 4.556 -0.007 0.000 0.294 274 H C 1.305 176.641 175.328 0.013 0.000 1.064 274 H CA 0.988 57.044 56.048 0.013 0.000 1.330 274 H CB -0.037 29.722 29.762 -0.004 0.000 1.395 274 H HN 0.032 nan 8.280 nan 0.000 0.541 275 N N 0.889 119.368 118.700 -0.368 0.000 2.573 275 N HA -0.026 4.709 4.740 -0.007 0.000 0.187 275 N C -0.245 175.214 175.510 -0.085 0.000 1.107 275 N CA 0.379 53.334 53.050 -0.160 0.000 0.918 275 N CB 0.099 38.466 38.487 -0.200 0.000 0.966 275 N HN 0.219 nan 8.380 nan 0.000 0.448 276 V N 3.071 122.945 119.914 -0.066 0.000 2.508 276 V HA 0.065 4.181 4.120 -0.007 0.000 0.281 276 V C 0.777 176.772 176.094 -0.164 0.000 1.041 276 V CA -0.438 61.811 62.300 -0.085 0.000 1.016 276 V CB 0.718 32.524 31.823 -0.028 0.000 0.984 276 V HN 0.091 nan 8.190 nan 0.000 0.478 277 R N 3.565 123.878 120.500 -0.312 0.000 2.539 277 R HA 0.408 4.744 4.340 -0.007 0.000 0.275 277 R C -0.552 175.562 176.300 -0.311 0.000 1.077 277 R CA -0.721 55.168 56.100 -0.352 0.000 1.097 277 R CB 0.750 30.680 30.300 -0.616 0.000 1.018 277 R HN 0.479 nan 8.270 nan 0.000 0.483 278 L N 3.402 124.509 121.223 -0.193 0.000 2.296 278 L HA 0.407 4.743 4.340 -0.007 0.000 0.286 278 L C -0.984 175.791 176.870 -0.158 0.000 1.023 278 L CA -0.243 54.481 54.840 -0.194 0.000 0.812 278 L CB 1.061 43.012 42.059 -0.180 0.000 1.223 278 L HN 0.430 nan 8.230 nan 0.000 0.421 279 L N 5.964 127.072 121.223 -0.192 0.000 2.317 279 L HA 0.591 4.926 4.340 -0.007 0.000 0.281 279 L C 0.248 177.038 176.870 -0.134 0.000 1.024 279 L CA -0.654 54.096 54.840 -0.150 0.000 0.810 279 L CB 1.674 43.626 42.059 -0.178 0.000 1.240 279 L HN 0.748 nan 8.230 nan 0.000 0.427 280 M N 1.691 121.226 119.600 -0.107 0.000 2.705 280 M HA 0.567 5.043 4.480 -0.007 0.000 0.272 280 M C 0.584 176.810 176.300 -0.122 0.000 1.172 280 M CA -0.431 54.811 55.300 -0.096 0.000 0.901 280 M CB 1.152 33.719 32.600 -0.054 0.000 1.516 280 M HN 0.431 nan 8.290 nan 0.000 0.530 281 L N 0.414 121.555 121.223 -0.136 0.000 3.844 281 L HA -0.366 3.970 4.340 -0.007 0.000 0.053 281 L C 0.254 176.848 176.870 -0.461 0.000 4.173 281 L CA 3.107 57.719 54.840 -0.380 0.000 0.839 281 L CB -1.871 39.994 42.059 -0.324 0.000 3.418 281 L HN 1.179 nan 8.230 nan 0.000 0.866 282 D N 0.488 120.670 120.400 -0.363 0.000 2.705 282 D HA -0.095 4.540 4.640 -0.007 0.000 0.240 282 D C -0.397 175.357 176.300 -0.911 0.000 1.137 282 D CA 1.377 55.120 54.000 -0.427 0.000 0.677 282 D CB -0.808 39.783 40.800 -0.348 0.000 1.049 282 D HN 0.704 nan 8.370 nan 0.000 0.427 283 D N -0.843 119.066 120.400 -0.819 0.000 2.692 283 D HA 0.139 4.775 4.640 -0.007 0.000 0.303 283 D C -0.400 175.584 176.300 -0.528 0.000 1.278 283 D CA -0.441 53.056 54.000 -0.840 0.000 0.852 283 D CB 0.753 41.082 40.800 -0.786 0.000 1.375 283 D HN -0.121 nan 8.370 nan 0.000 0.453 284 Q N 0.794 120.352 119.800 -0.403 0.000 2.333 284 Q HA 0.028 4.363 4.340 -0.007 0.000 0.299 284 Q C 1.175 176.981 176.000 -0.323 0.000 1.067 284 Q CA 0.375 56.003 55.803 -0.293 0.000 0.943 284 Q CB 0.344 28.928 28.738 -0.256 0.000 1.233 284 Q HN 0.481 nan 8.270 nan 0.000 0.401 285 R N 1.570 121.869 120.500 -0.335 0.000 2.285 285 R HA -0.120 4.215 4.340 -0.007 0.000 0.213 285 R C 1.658 177.828 176.300 -0.216 0.000 1.068 285 R CA 1.025 56.952 56.100 -0.288 0.000 1.004 285 R CB -0.756 29.340 30.300 -0.339 0.000 0.873 285 R HN 0.514 nan 8.270 nan 0.000 0.467 286 L N -0.787 120.308 121.223 -0.212 0.000 2.261 286 L HA -0.054 4.282 4.340 -0.007 0.000 0.216 286 L C 1.725 178.545 176.870 -0.084 0.000 1.114 286 L CA 1.528 56.284 54.840 -0.141 0.000 0.777 286 L CB -0.456 41.519 42.059 -0.140 0.000 0.910 286 L HN 0.087 nan 8.230 nan 0.000 0.440 287 L N -0.462 120.690 121.223 -0.118 0.000 2.599 287 L HA 0.210 4.546 4.340 -0.007 0.000 0.230 287 L C 0.647 177.577 176.870 0.100 0.000 1.141 287 L CA -0.060 54.760 54.840 -0.034 0.000 0.877 287 L CB -0.080 41.766 42.059 -0.356 0.000 1.009 287 L HN 0.241 nan 8.230 nan 0.000 0.447 288 L N 0.214 121.452 121.223 0.025 0.000 2.334 288 L HA 0.298 4.634 4.340 -0.007 0.000 0.272 288 L C -1.214 175.706 176.870 0.084 0.000 1.020 288 L CA -1.669 53.214 54.840 0.071 0.000 0.812 288 L CB 1.272 43.340 42.059 0.015 0.000 1.264 288 L HN -0.217 nan 8.230 nan 0.000 0.439 289 P HA -0.151 nan 4.420 nan 0.000 0.229 289 P C 1.153 178.562 177.300 0.182 0.000 1.160 289 P CA 1.065 64.261 63.100 0.160 0.000 0.777 289 P CB 0.123 31.926 31.700 0.171 0.000 0.814 290 H N -0.550 118.592 119.070 0.119 0.000 2.292 290 H HA -0.198 4.353 4.556 -0.008 0.000 0.292 290 H C 1.657 177.050 175.328 0.107 0.000 1.100 290 H CA 2.287 58.399 56.048 0.106 0.000 1.238 290 H CB -0.992 28.827 29.762 0.095 0.000 1.355 290 H HN 0.042 nan 8.280 nan 0.000 0.484 291 W N 0.360 121.566 121.300 -0.156 0.000 2.342 291 W HA -0.123 4.533 4.660 -0.007 0.000 0.297 291 W C 2.903 179.267 176.519 -0.258 0.000 1.213 291 W CA 2.217 59.431 57.345 -0.219 0.000 1.251 291 W CB -0.771 28.613 29.460 -0.127 0.000 1.136 291 W HN 0.400 nan 8.180 nan 0.000 0.526 292 A N -0.311 122.501 122.820 -0.013 0.000 1.897 292 A HA -0.162 4.153 4.320 -0.007 0.000 0.215 292 A C 1.915 179.246 177.584 -0.422 0.000 1.181 292 A CA 1.681 53.556 52.037 -0.270 0.000 0.620 292 A CB -0.625 18.205 19.000 -0.284 0.000 0.821 292 A HN 0.247 nan 8.150 nan 0.000 0.443 293 K N -0.357 119.969 120.400 -0.123 0.000 2.044 293 K HA -0.126 4.190 4.320 -0.007 0.000 0.210 293 K C 1.880 178.405 176.600 -0.126 0.000 1.049 293 K CA 1.692 58.001 56.287 0.035 0.000 0.927 293 K CB -0.385 32.164 32.500 0.082 0.000 0.713 293 K HN 0.303 nan 8.250 nan 0.000 0.443 294 V N 0.456 120.191 119.914 -0.300 0.000 2.261 294 V HA -0.234 3.882 4.120 -0.007 0.000 0.246 294 V C 2.198 178.155 176.094 -0.229 0.000 1.047 294 V CA 1.688 63.800 62.300 -0.313 0.000 1.015 294 V CB -0.374 31.139 31.823 -0.517 0.000 0.642 294 V HN 0.099 nan 8.190 nan 0.000 0.446 295 V N -0.402 119.367 119.914 -0.241 0.000 2.379 295 V HA -0.134 3.982 4.120 -0.007 0.000 0.245 295 V C 2.133 178.122 176.094 -0.175 0.000 1.044 295 V CA 1.665 63.856 62.300 -0.182 0.000 1.036 295 V CB -0.471 31.267 31.823 -0.142 0.000 0.664 295 V HN 0.427 nan 8.190 nan 0.000 0.453 296 L N 0.563 121.615 121.223 -0.285 0.000 2.446 296 L HA -0.011 4.324 4.340 -0.007 0.000 0.219 296 L C 2.386 179.227 176.870 -0.048 0.000 1.116 296 L CA 1.257 55.922 54.840 -0.291 0.000 0.844 296 L CB -0.646 40.969 42.059 -0.741 0.000 0.970 296 L HN 0.517 nan 8.230 nan 0.000 0.457 297 T N -4.669 109.896 114.554 0.020 0.000 3.148 297 T HA -0.041 4.305 4.350 -0.007 0.000 0.253 297 T C 0.606 175.320 174.700 0.022 0.000 1.134 297 T CA -0.117 62.042 62.100 0.099 0.000 1.051 297 T CB -0.231 68.710 68.868 0.121 0.000 0.959 297 T HN 0.008 nan 8.240 nan 0.000 0.525 298 D N 2.182 122.572 120.400 -0.017 0.000 2.412 298 D HA 0.298 4.933 4.640 -0.007 0.000 0.224 298 D C -1.886 174.397 176.300 -0.028 0.000 1.093 298 D CA -2.581 51.404 54.000 -0.024 0.000 0.850 298 D CB 2.008 42.787 40.800 -0.035 0.000 1.046 298 D HN -0.017 nan 8.370 nan 0.000 0.507 299 P HA -0.128 nan 4.420 nan 0.000 0.218 299 P C 1.050 178.301 177.300 -0.081 0.000 1.148 299 P CA 0.710 63.780 63.100 -0.049 0.000 0.822 299 P CB 0.523 32.198 31.700 -0.042 0.000 0.784 300 E N -0.211 119.957 120.200 -0.054 0.000 2.153 300 E HA -0.133 4.213 4.350 -0.007 0.000 0.194 300 E C 1.880 178.489 176.600 0.016 0.000 0.988 300 E CA 1.567 57.945 56.400 -0.037 0.000 0.811 300 E CB -0.912 28.789 29.700 0.002 0.000 0.746 300 E HN 0.112 nan 8.360 nan 0.000 0.466 301 A N 0.288 123.116 122.820 0.014 0.000 1.871 301 A HA 0.239 4.555 4.320 -0.007 0.000 0.211 301 A C 2.380 179.975 177.584 0.018 0.000 1.207 301 A CA 1.352 53.422 52.037 0.055 0.000 0.620 301 A CB -0.851 18.146 19.000 -0.004 0.000 0.860 301 A HN 0.289 nan 8.150 nan 0.000 0.450 302 A N 1.291 124.080 122.820 -0.050 0.000 1.978 302 A HA -0.194 4.121 4.320 -0.007 0.000 0.220 302 A C 1.994 179.523 177.584 -0.091 0.000 1.170 302 A CA 2.018 54.014 52.037 -0.067 0.000 0.636 302 A CB -0.658 18.308 19.000 -0.057 0.000 0.810 302 A HN 0.703 nan 8.150 nan 0.000 0.448 303 K N -1.848 118.439 120.400 -0.187 0.000 2.442 303 K HA -0.123 4.193 4.320 -0.007 0.000 0.198 303 K C 1.107 177.530 176.600 -0.296 0.000 1.044 303 K CA 1.756 57.873 56.287 -0.283 0.000 0.948 303 K CB -0.456 31.783 32.500 -0.435 0.000 0.762 303 K HN 0.632 nan 8.250 nan 0.000 0.472 304 Y N 0.498 120.759 120.300 -0.065 0.000 2.442 304 Y HA 0.205 4.750 4.550 -0.008 0.000 0.250 304 Y C 0.179 176.026 175.900 -0.088 0.000 1.113 304 Y CA -0.962 57.088 58.100 -0.083 0.000 1.273 304 Y CB 1.253 39.638 38.460 -0.125 0.000 1.138 304 Y HN -0.202 nan 8.280 nan 0.000 0.522 305 V N 0.959 120.913 119.914 0.067 0.000 2.406 305 V HA 0.005 4.121 4.120 -0.007 0.000 0.272 305 V C 0.606 176.715 176.094 0.024 0.000 1.043 305 V CA -0.107 62.195 62.300 0.003 0.000 0.915 305 V CB 0.991 32.786 31.823 -0.047 0.000 0.988 305 V HN 0.345 nan 8.190 nan 0.000 0.466 306 H N 3.734 122.766 119.070 -0.063 0.000 2.520 306 H HA 0.446 4.998 4.556 -0.007 0.000 0.279 306 H C 0.750 176.066 175.328 -0.020 0.000 0.990 306 H CA 0.969 56.993 56.048 -0.040 0.000 1.288 306 H CB 0.680 30.407 29.762 -0.060 0.000 1.446 306 H HN 0.770 nan 8.280 nan 0.000 0.538 307 G N -0.558 108.164 108.800 -0.129 0.000 2.619 307 G HA2 0.436 4.392 3.960 -0.007 0.000 0.305 307 G HA3 0.436 4.392 3.960 -0.007 0.000 0.305 307 G C -1.673 173.191 174.900 -0.060 0.000 1.330 307 G CA -0.730 44.292 45.100 -0.131 0.000 0.789 307 G HN 0.128 nan 8.290 nan 0.000 0.487 308 I N 1.025 121.590 120.570 -0.008 0.000 2.418 308 I HA 0.593 4.758 4.170 -0.007 0.000 0.287 308 I C 0.420 176.574 176.117 0.063 0.000 1.008 308 I CA -0.741 60.556 61.300 -0.006 0.000 1.104 308 I CB 2.052 40.046 38.000 -0.011 0.000 1.264 308 I HN 0.634 nan 8.210 nan 0.000 0.438 309 A N 6.590 129.430 122.820 0.034 0.000 2.290 309 A HA 0.801 5.117 4.320 -0.007 0.000 0.310 309 A C -0.345 177.253 177.584 0.023 0.000 1.202 309 A CA -0.484 51.624 52.037 0.118 0.000 0.837 309 A CB 0.944 20.004 19.000 0.101 0.000 1.139 309 A HN 0.641 nan 8.150 nan 0.000 0.509 310 V N 0.739 120.698 119.914 0.074 0.000 2.823 310 V HA 0.624 4.739 4.120 -0.007 0.000 0.312 310 V C -0.491 175.677 176.094 0.124 0.000 1.072 310 V CA -0.757 61.544 62.300 0.002 0.000 0.937 310 V CB 1.325 33.123 31.823 -0.043 0.000 1.013 310 V HN 0.924 nan 8.190 nan 0.000 0.430 311 H N 1.677 120.622 119.070 -0.208 0.000 2.479 311 H HA 0.345 4.897 4.556 -0.007 0.000 0.335 311 H C -0.785 174.429 175.328 -0.190 0.000 1.142 311 H CA -0.241 55.704 56.048 -0.172 0.000 1.234 311 H CB 2.302 31.960 29.762 -0.172 0.000 1.503 311 H HN 0.857 nan 8.280 nan 0.000 0.510 312 W N -0.050 121.209 121.300 -0.069 0.000 3.103 312 W HA -0.017 4.639 4.660 -0.006 0.000 0.258 312 W C 0.138 176.743 176.519 0.142 0.000 1.001 312 W CA 0.188 57.525 57.345 -0.013 0.000 1.940 312 W CB 0.045 29.446 29.460 -0.098 0.000 1.116 312 W HN 0.556 nan 8.180 nan 0.000 0.600 313 Y N 1.696 122.113 120.300 0.194 0.000 2.976 313 Y HA -0.234 4.311 4.550 -0.008 0.000 0.209 313 Y C 0.620 176.681 175.900 0.269 0.000 1.200 313 Y CA 0.773 58.991 58.100 0.197 0.000 0.840 313 Y CB -1.108 37.421 38.460 0.115 0.000 1.185 313 Y HN 0.277 nan 8.280 nan 0.000 0.445 314 L N -0.013 121.428 121.223 0.364 0.000 1.253 314 L HA -0.171 4.164 4.340 -0.007 0.000 0.501 314 L C 0.965 178.039 176.870 0.339 0.000 0.778 314 L CA 1.175 56.276 54.840 0.435 0.000 2.259 314 L CB -1.221 41.108 42.059 0.450 0.000 1.195 314 L HN 0.342 nan 8.230 nan 0.000 0.501 315 D N -0.308 120.277 120.400 0.308 0.000 2.348 315 D HA 0.359 4.995 4.640 -0.007 0.000 0.211 315 D C 0.879 177.096 176.300 -0.138 0.000 0.998 315 D CA 1.017 55.027 54.000 0.016 0.000 0.873 315 D CB 0.494 41.175 40.800 -0.198 0.000 0.925 315 D HN 0.458 nan 8.370 nan 0.000 0.524 316 F N -2.349 117.631 119.950 0.050 0.000 3.007 316 F HA -0.063 4.460 4.527 -0.007 0.000 0.296 316 F C -1.003 174.776 175.800 -0.034 0.000 0.668 316 F CA -1.420 56.566 58.000 -0.024 0.000 0.857 316 F CB -0.431 38.490 39.000 -0.132 0.000 3.576 316 F HN -0.289 nan 8.300 nan 0.000 0.215 317 L N 1.976 123.289 121.223 0.150 0.000 2.527 317 L HA 0.366 4.702 4.340 -0.007 0.000 0.308 317 L C 0.530 177.354 176.870 -0.077 0.000 1.294 317 L CA -0.333 54.467 54.840 -0.067 0.000 0.838 317 L CB -1.316 40.587 42.059 -0.261 0.000 1.077 317 L HN 0.638 nan 8.230 nan 0.000 0.552 318 A N 1.432 124.175 122.820 -0.129 0.000 2.644 318 A HA 0.287 4.602 4.320 -0.007 0.000 0.230 318 A C -1.640 175.877 177.584 -0.111 0.000 1.080 318 A CA -0.203 51.769 52.037 -0.109 0.000 0.773 318 A CB -1.635 17.285 19.000 -0.134 0.000 1.007 318 A HN 0.882 nan 8.150 nan 0.000 0.512 319 P HA 0.157 nan 4.420 nan 0.000 0.267 319 P C 0.623 177.822 177.300 -0.169 0.000 1.200 319 P CA 0.723 63.775 63.100 -0.080 0.000 0.772 319 P CB 0.697 32.364 31.700 -0.054 0.000 0.855 320 A N 3.534 126.205 122.820 -0.247 0.000 1.874 320 A HA -0.145 4.171 4.320 -0.007 0.000 0.214 320 A C 2.198 179.379 177.584 -0.671 0.000 1.189 320 A CA 1.570 53.325 52.037 -0.469 0.000 0.615 320 A CB -0.876 17.771 19.000 -0.588 0.000 0.830 320 A HN 0.595 nan 8.150 nan 0.000 0.443 321 K N -0.106 119.872 120.400 -0.704 0.000 2.032 321 K HA -0.115 4.201 4.320 -0.007 0.000 0.209 321 K C 2.040 178.567 176.600 -0.122 0.000 1.048 321 K CA 1.392 57.450 56.287 -0.380 0.000 0.927 321 K CB -0.326 32.120 32.500 -0.090 0.000 0.712 321 K HN 0.345 nan 8.250 nan 0.000 0.441 322 A N 0.287 123.045 122.820 -0.102 0.000 2.015 322 A HA -0.107 4.209 4.320 -0.007 0.000 0.219 322 A C 2.015 179.584 177.584 -0.025 0.000 1.163 322 A CA 1.979 53.995 52.037 -0.036 0.000 0.646 322 A CB -0.592 18.389 19.000 -0.031 0.000 0.806 322 A HN 0.668 nan 8.150 nan 0.000 0.448 323 T N -2.537 111.977 114.554 -0.068 0.000 3.252 323 T HA 0.181 4.526 4.350 -0.007 0.000 0.233 323 T C 1.849 176.554 174.700 0.008 0.000 0.975 323 T CA 0.683 62.758 62.100 -0.042 0.000 1.318 323 T CB -0.731 68.074 68.868 -0.105 0.000 1.014 323 T HN 0.139 nan 8.240 nan 0.000 0.418 324 L N 1.425 122.641 121.223 -0.012 0.000 2.017 324 L HA 0.125 4.461 4.340 -0.007 0.000 0.208 324 L C 3.184 180.197 176.870 0.238 0.000 1.073 324 L CA 1.703 56.611 54.840 0.114 0.000 0.745 324 L CB -1.115 41.035 42.059 0.151 0.000 0.894 324 L HN 0.571 nan 8.230 nan 0.000 0.432 325 G N -0.636 108.290 108.800 0.211 0.000 2.408 325 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.217 325 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.217 325 G C 1.500 176.561 174.900 0.269 0.000 1.150 325 G CA 0.763 46.099 45.100 0.394 0.000 0.776 325 G HN 0.313 nan 8.290 nan 0.000 0.542 326 E N 0.471 120.767 120.200 0.159 0.000 2.107 326 E HA -0.044 4.302 4.350 -0.007 0.000 0.191 326 E C 2.608 179.292 176.600 0.140 0.000 0.982 326 E CA 1.481 57.954 56.400 0.122 0.000 0.809 326 E CB -0.545 29.205 29.700 0.083 0.000 0.756 326 E HN 0.283 nan 8.360 nan 0.000 0.459 327 T N 0.198 114.859 114.554 0.178 0.000 2.720 327 T HA -0.195 4.151 4.350 -0.007 0.000 0.268 327 T C 1.640 176.494 174.700 0.255 0.000 1.037 327 T CA 1.470 63.716 62.100 0.243 0.000 1.144 327 T CB -0.527 68.461 68.868 0.200 0.000 0.864 327 T HN 0.382 nan 8.240 nan 0.000 0.444 328 H N 1.283 120.427 119.070 0.124 0.000 2.353 328 H HA 0.009 4.561 4.556 -0.007 0.000 0.300 328 H C 2.644 177.952 175.328 -0.033 0.000 1.090 328 H CA 1.494 57.554 56.048 0.019 0.000 1.327 328 H CB -0.086 29.578 29.762 -0.162 0.000 1.383 328 H HN 0.216 nan 8.280 nan 0.000 0.508 329 R N 0.185 120.651 120.500 -0.056 0.000 2.113 329 R HA -0.147 4.189 4.340 -0.007 0.000 0.244 329 R C 2.663 178.827 176.300 -0.227 0.000 1.142 329 R CA 1.794 57.818 56.100 -0.126 0.000 0.953 329 R CB -0.103 30.189 30.300 -0.012 0.000 0.860 329 R HN 0.338 nan 8.270 nan 0.000 0.438 330 L N -1.177 119.909 121.223 -0.229 0.000 2.209 330 L HA 0.019 4.354 4.340 -0.007 0.000 0.207 330 L C 0.201 176.456 176.870 -1.026 0.000 1.094 330 L CA 0.576 55.080 54.840 -0.561 0.000 0.790 330 L CB 0.239 42.003 42.059 -0.492 0.000 0.932 330 L HN 0.074 nan 8.230 nan 0.000 0.447 331 F N -0.757 119.129 119.950 -0.107 0.000 2.710 331 F HA 0.310 4.833 4.527 -0.008 0.000 0.345 331 F C -1.809 173.888 175.800 -0.171 0.000 1.362 331 F CA -1.617 56.321 58.000 -0.103 0.000 1.175 331 F CB 0.362 39.331 39.000 -0.052 0.000 1.561 331 F HN -0.191 nan 8.300 nan 0.000 0.593 332 P HA -0.066 nan 4.420 nan 0.000 0.223 332 P C 0.517 177.766 177.300 -0.086 0.000 1.151 332 P CA 1.167 64.022 63.100 -0.408 0.000 0.787 332 P CB 0.371 31.821 31.700 -0.417 0.000 0.788 333 N N -0.721 117.978 118.700 -0.002 0.000 2.270 333 N HA 0.042 4.777 4.740 -0.007 0.000 0.198 333 N C -0.119 175.413 175.510 0.038 0.000 1.117 333 N CA 0.474 53.546 53.050 0.037 0.000 0.845 333 N CB 0.064 38.568 38.487 0.027 0.000 0.980 333 N HN 0.095 nan 8.380 nan 0.000 0.486 334 T N 2.288 116.878 114.554 0.060 0.000 2.772 334 T HA 0.347 4.693 4.350 -0.007 0.000 0.288 334 T C 0.592 175.310 174.700 0.029 0.000 0.994 334 T CA -0.796 61.305 62.100 0.002 0.000 0.951 334 T CB 0.996 69.867 68.868 0.005 0.000 0.933 334 T HN 0.087 nan 8.240 nan 0.000 0.447 335 M N 3.084 122.656 119.600 -0.048 0.000 2.250 335 M HA 0.440 4.916 4.480 -0.007 0.000 0.325 335 M C -0.818 175.550 176.300 0.114 0.000 1.084 335 M CA 0.139 55.472 55.300 0.054 0.000 1.161 335 M CB -0.230 32.392 32.600 0.037 0.000 1.481 335 M HN 0.356 nan 8.290 nan 0.000 0.449 336 L N 2.919 124.254 121.223 0.186 0.000 2.322 336 L HA 0.701 5.037 4.340 -0.007 0.000 0.279 336 L C -1.092 175.953 176.870 0.292 0.000 1.036 336 L CA -0.240 54.726 54.840 0.210 0.000 0.807 336 L CB 1.232 43.416 42.059 0.209 0.000 1.226 336 L HN 0.818 nan 8.230 nan 0.000 0.433 337 F N 2.322 122.330 119.950 0.097 0.000 2.588 337 F HA 0.621 5.143 4.527 -0.008 0.000 0.318 337 F C -0.371 175.473 175.800 0.072 0.000 1.155 337 F CA -0.718 57.340 58.000 0.098 0.000 0.967 337 F CB 1.326 40.421 39.000 0.158 0.000 1.236 337 F HN 0.433 nan 8.300 nan 0.000 0.455 338 A N 3.636 126.178 122.820 -0.464 0.000 2.376 338 A HA 0.424 4.740 4.320 -0.007 0.000 0.298 338 A C 0.663 177.894 177.584 -0.589 0.000 1.271 338 A CA 0.343 52.148 52.037 -0.387 0.000 0.926 338 A CB -0.200 18.522 19.000 -0.464 0.000 1.141 338 A HN 0.994 nan 8.150 nan 0.000 0.539 339 S N 1.224 116.830 115.700 -0.158 0.000 2.535 339 S HA 0.233 4.698 4.470 -0.007 0.000 0.214 339 S C 0.287 174.731 174.600 -0.261 0.000 0.980 339 S CA 0.196 58.398 58.200 0.002 0.000 0.907 339 S CB 0.129 63.470 63.200 0.235 0.000 0.790 339 S HN 0.768 nan 8.310 nan 0.000 0.510 340 E N -0.153 119.723 120.200 -0.541 0.000 2.506 340 E HA 0.564 4.909 4.350 -0.007 0.000 0.308 340 E C -1.763 174.434 176.600 -0.672 0.000 0.931 340 E CA -0.298 55.668 56.400 -0.723 0.000 0.800 340 E CB 1.806 30.725 29.700 -1.302 0.000 1.292 340 E HN 0.358 nan 8.360 nan 0.000 0.401 341 A N 2.151 124.568 122.820 -0.672 0.000 2.380 341 A HA 0.944 5.259 4.320 -0.007 0.000 0.315 341 A C -0.694 176.801 177.584 -0.147 0.000 1.101 341 A CA -0.403 51.347 52.037 -0.480 0.000 0.771 341 A CB 1.093 19.525 19.000 -0.947 0.000 1.287 341 A HN 0.843 nan 8.150 nan 0.000 0.436 342 C N -0.928 118.423 119.300 0.085 0.000 3.292 342 C HA 0.863 5.318 4.460 -0.007 0.000 0.338 342 C C -1.227 173.994 174.990 0.384 0.000 1.323 342 C CA -0.661 58.516 59.018 0.264 0.000 1.232 342 C CB 0.752 28.597 27.740 0.176 0.000 1.517 342 C HN 1.583 nan 8.230 nan 0.000 0.470 343 V N 0.896 121.021 119.914 0.352 0.000 3.048 343 V HA 0.761 4.876 4.120 -0.007 0.000 0.303 343 V C 0.777 176.981 176.094 0.183 0.000 1.214 343 V CA 0.769 63.254 62.300 0.309 0.000 0.984 343 V CB 2.260 34.291 31.823 0.345 0.000 1.054 343 V HN 1.584 nan 8.190 nan 0.000 0.430 344 G N 2.618 111.501 108.800 0.139 0.000 2.551 344 G HA2 0.232 4.188 3.960 -0.007 0.000 0.214 344 G HA3 0.232 4.188 3.960 -0.007 0.000 0.214 344 G C 0.377 175.437 174.900 0.268 0.000 1.250 344 G CA 0.928 46.106 45.100 0.130 0.000 0.825 344 G HN 0.888 nan 8.290 nan 0.000 0.549 345 S N -1.205 114.691 115.700 0.327 0.000 2.543 345 S HA 0.600 5.065 4.470 -0.007 0.000 0.273 345 S C -1.306 173.425 174.600 0.219 0.000 1.152 345 S CA -0.519 57.776 58.200 0.157 0.000 0.910 345 S CB 1.571 64.859 63.200 0.147 0.000 1.105 345 S HN 0.266 nan 8.310 nan 0.000 0.465 346 K N 2.861 123.293 120.400 0.053 0.000 1.716 346 K HA -0.041 4.275 4.320 -0.007 0.000 0.447 346 K C 0.189 176.549 176.600 -0.401 0.000 1.401 346 K CA 0.036 56.125 56.287 -0.329 0.000 0.506 346 K CB -1.728 30.543 32.500 -0.382 0.000 2.640 346 K HN 0.630 nan 8.250 nan 0.000 0.468 347 F N 0.232 120.090 119.950 -0.153 0.000 2.184 347 F HA -0.164 4.359 4.527 -0.007 0.000 0.301 347 F C 1.455 177.348 175.800 0.155 0.000 1.076 347 F CA 1.722 59.770 58.000 0.080 0.000 1.295 347 F CB -0.428 38.686 39.000 0.190 0.000 1.026 347 F HN 0.384 nan 8.300 nan 0.000 0.494 348 W N 1.456 122.326 121.300 -0.716 0.000 3.292 348 W HA 0.434 5.089 4.660 -0.008 0.000 0.263 348 W C -0.432 175.987 176.519 -0.167 0.000 1.318 348 W CA -0.532 56.518 57.345 -0.492 0.000 1.663 348 W CB -0.756 28.345 29.460 -0.597 0.000 1.114 348 W HN -0.012 nan 8.180 nan 0.000 0.706 349 E N 1.344 121.344 120.200 -0.332 0.000 2.266 349 E HA 0.113 4.458 4.350 -0.007 0.000 0.268 349 E C -0.184 176.362 176.600 -0.090 0.000 0.879 349 E CA -1.194 55.074 56.400 -0.221 0.000 0.762 349 E CB 1.356 30.826 29.700 -0.382 0.000 1.199 349 E HN -0.195 nan 8.360 nan 0.000 0.422 350 Q N 1.190 120.969 119.800 -0.035 0.000 2.310 350 Q HA -0.041 4.294 4.340 -0.007 0.000 0.315 350 Q C 0.823 176.798 176.000 -0.042 0.000 1.081 350 Q CA 0.457 56.249 55.803 -0.019 0.000 0.981 350 Q CB 0.515 29.231 28.738 -0.037 0.000 1.184 350 Q HN 0.611 nan 8.270 nan 0.000 0.389 351 S N 0.882 116.585 115.700 0.006 0.000 2.380 351 S HA -0.133 4.333 4.470 -0.007 0.000 0.229 351 S C 0.842 175.416 174.600 -0.042 0.000 1.050 351 S CA 1.225 59.431 58.200 0.010 0.000 1.100 351 S CB 0.124 63.347 63.200 0.038 0.000 0.984 351 S HN 0.496 nan 8.310 nan 0.000 0.434 352 V N 2.215 122.092 119.914 -0.063 0.000 2.398 352 V HA 0.417 4.533 4.120 -0.007 0.000 0.286 352 V C -0.143 175.830 176.094 -0.202 0.000 1.026 352 V CA -0.496 61.739 62.300 -0.109 0.000 0.868 352 V CB 1.361 33.134 31.823 -0.083 0.000 0.982 352 V HN 0.245 nan 8.190 nan 0.000 0.443 353 R N 4.849 125.160 120.500 -0.316 0.000 2.358 353 R HA 0.486 4.822 4.340 -0.007 0.000 0.309 353 R C -1.039 175.007 176.300 -0.424 0.000 1.026 353 R CA -0.664 55.042 56.100 -0.655 0.000 0.909 353 R CB 1.434 31.129 30.300 -1.008 0.000 1.153 353 R HN 0.615 nan 8.270 nan 0.000 0.515 354 L N 2.878 123.947 121.223 -0.256 0.000 2.638 354 L HA 0.081 4.417 4.340 -0.007 0.000 0.273 354 L C 1.224 178.170 176.870 0.126 0.000 1.147 354 L CA 0.857 55.616 54.840 -0.135 0.000 0.941 354 L CB 0.396 42.129 42.059 -0.543 0.000 1.251 354 L HN 1.075 nan 8.230 nan 0.000 0.479 355 G N 1.781 110.650 108.800 0.114 0.000 2.163 355 G HA2 -0.261 3.694 3.960 -0.007 0.000 0.213 355 G HA3 -0.261 3.694 3.960 -0.007 0.000 0.213 355 G C 0.396 175.434 174.900 0.230 0.000 0.991 355 G CA 0.049 45.284 45.100 0.225 0.000 0.653 355 G HN 0.608 nan 8.290 nan 0.000 0.518 356 S N 0.434 116.197 115.700 0.105 0.000 2.519 356 S HA 0.122 4.588 4.470 -0.007 0.000 0.310 356 S C 1.342 176.025 174.600 0.138 0.000 1.201 356 S CA 0.577 58.825 58.200 0.080 0.000 1.179 356 S CB -0.461 62.685 63.200 -0.090 0.000 1.104 356 S HN 0.446 nan 8.310 nan 0.000 0.527 357 W N 4.395 125.714 121.300 0.033 0.000 2.350 357 W HA -0.199 4.457 4.660 -0.007 0.000 0.289 357 W C 1.350 177.856 176.519 -0.021 0.000 1.215 357 W CA 1.851 59.217 57.345 0.036 0.000 1.236 357 W CB -0.199 29.265 29.460 0.006 0.000 1.130 357 W HN 0.907 nan 8.180 nan 0.000 0.541 358 D N -0.496 119.914 120.400 0.017 0.000 2.194 358 D HA -0.123 4.512 4.640 -0.007 0.000 0.204 358 D C 2.178 178.406 176.300 -0.120 0.000 0.964 358 D CA 1.114 55.089 54.000 -0.041 0.000 0.846 358 D CB -0.068 40.763 40.800 0.052 0.000 0.962 358 D HN -0.002 nan 8.370 nan 0.000 0.490 359 R N -0.073 120.358 120.500 -0.115 0.000 2.115 359 R HA 0.057 4.393 4.340 -0.007 0.000 0.230 359 R C 2.400 178.567 176.300 -0.222 0.000 1.111 359 R CA 1.008 57.046 56.100 -0.103 0.000 0.976 359 R CB -0.310 29.936 30.300 -0.090 0.000 0.870 359 R HN 0.224 nan 8.270 nan 0.000 0.445 360 G N 1.361 109.895 108.800 -0.444 0.000 2.453 360 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.215 360 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.215 360 G C 1.457 175.640 174.900 -1.195 0.000 1.201 360 G CA 0.669 45.270 45.100 -0.831 0.000 0.784 360 G HN 0.121 nan 8.290 nan 0.000 0.545 361 M N 0.124 119.030 119.600 -1.157 0.000 2.144 361 M HA -0.190 4.286 4.480 -0.007 0.000 0.260 361 M C 2.772 178.974 176.300 -0.164 0.000 1.067 361 M CA 1.588 56.560 55.300 -0.546 0.000 1.095 361 M CB -0.486 31.974 32.600 -0.233 0.000 1.365 361 M HN 0.341 nan 8.290 nan 0.000 0.406 362 Q N -0.760 118.988 119.800 -0.087 0.000 2.084 362 Q HA -0.196 4.139 4.340 -0.007 0.000 0.202 362 Q C 1.934 178.017 176.000 0.138 0.000 0.978 362 Q CA 1.576 57.438 55.803 0.098 0.000 0.844 362 Q CB -0.236 28.597 28.738 0.157 0.000 0.898 362 Q HN 0.471 nan 8.270 nan 0.000 0.426 363 Y N 0.814 121.043 120.300 -0.119 0.000 2.128 363 Y HA -0.264 4.282 4.550 -0.007 0.000 0.284 363 Y C 2.877 178.518 175.900 -0.430 0.000 1.154 363 Y CA 1.560 59.543 58.100 -0.195 0.000 1.149 363 Y CB -0.657 37.734 38.460 -0.115 0.000 0.976 363 Y HN 0.200 nan 8.280 nan 0.000 0.505 364 S N -1.288 114.392 115.700 -0.034 0.000 2.387 364 S HA -0.232 4.234 4.470 -0.007 0.000 0.226 364 S C 2.045 176.599 174.600 -0.076 0.000 1.026 364 S CA 1.313 59.545 58.200 0.054 0.000 0.972 364 S CB -0.998 62.516 63.200 0.523 0.000 0.814 364 S HN 0.635 nan 8.310 nan 0.000 0.477 365 H N 1.538 120.564 119.070 -0.074 0.000 2.387 365 H HA -0.080 4.472 4.556 -0.007 0.000 0.299 365 H C 2.327 177.551 175.328 -0.174 0.000 1.099 365 H CA 1.807 57.819 56.048 -0.059 0.000 1.315 365 H CB -0.261 29.506 29.762 0.009 0.000 1.380 365 H HN 0.614 nan 8.280 nan 0.000 0.513 366 S N -0.076 115.347 115.700 -0.462 0.000 2.406 366 S HA -0.018 4.448 4.470 -0.007 0.000 0.224 366 S C 2.368 176.334 174.600 -1.056 0.000 1.030 366 S CA 0.573 58.313 58.200 -0.766 0.000 0.958 366 S CB -0.308 62.536 63.200 -0.593 0.000 0.811 366 S HN 0.421 nan 8.310 nan 0.000 0.489 367 I N 1.468 121.289 120.570 -1.247 0.000 2.163 367 I HA -0.172 3.994 4.170 -0.007 0.000 0.243 367 I C 2.345 177.953 176.117 -0.849 0.000 1.085 367 I CA 1.464 61.884 61.300 -1.465 0.000 1.347 367 I CB -0.415 36.418 38.000 -1.944 0.000 1.044 367 I HN 0.336 nan 8.210 nan 0.000 0.408 368 I N 0.283 120.473 120.570 -0.635 0.000 2.127 368 I HA -0.313 3.852 4.170 -0.007 0.000 0.241 368 I C 2.574 178.541 176.117 -0.249 0.000 1.075 368 I CA 1.774 62.903 61.300 -0.285 0.000 1.334 368 I CB -0.668 37.283 38.000 -0.081 0.000 1.040 368 I HN 0.258 nan 8.210 nan 0.000 0.405 369 T N 0.395 114.765 114.554 -0.306 0.000 2.720 369 T HA -0.202 4.144 4.350 -0.007 0.000 0.268 369 T C 1.800 176.540 174.700 0.067 0.000 1.037 369 T CA 1.465 63.520 62.100 -0.075 0.000 1.144 369 T CB -0.455 68.391 68.868 -0.037 0.000 0.864 369 T HN 0.353 nan 8.240 nan 0.000 0.444 370 N N 0.935 119.582 118.700 -0.087 0.000 2.018 370 N HA -0.080 4.656 4.740 -0.007 0.000 0.196 370 N C 1.970 177.469 175.510 -0.018 0.000 1.043 370 N CA 1.324 54.396 53.050 0.036 0.000 0.856 370 N CB -0.297 38.104 38.487 -0.143 0.000 1.042 370 N HN 0.328 nan 8.380 nan 0.000 0.423 371 L N 1.188 122.332 121.223 -0.133 0.000 2.043 371 L HA -0.185 4.151 4.340 -0.007 0.000 0.212 371 L C 2.334 179.076 176.870 -0.213 0.000 1.075 371 L CA 0.957 55.723 54.840 -0.124 0.000 0.752 371 L CB -0.446 41.563 42.059 -0.084 0.000 0.891 371 L HN 0.239 nan 8.230 nan 0.000 0.432 372 L N -1.698 119.366 121.223 -0.264 0.000 2.456 372 L HA -0.170 4.166 4.340 -0.007 0.000 0.224 372 L C 0.606 176.976 176.870 -0.834 0.000 1.148 372 L CA 0.768 55.305 54.840 -0.506 0.000 0.825 372 L CB -0.198 41.603 42.059 -0.429 0.000 0.937 372 L HN 0.260 nan 8.230 nan 0.000 0.450 373 Y N -0.988 119.128 120.300 -0.307 0.000 2.685 373 Y HA 0.235 4.780 4.550 -0.007 0.000 0.339 373 Y C 0.420 176.164 175.900 -0.259 0.000 0.961 373 Y CA -0.711 57.183 58.100 -0.343 0.000 1.330 373 Y CB -0.356 38.082 38.460 -0.036 0.000 1.269 373 Y HN 0.154 nan 8.280 nan 0.000 0.566 374 H N -2.847 116.168 119.070 -0.092 0.000 3.641 374 H HA -0.156 4.395 4.556 -0.007 0.000 0.193 374 H C 0.110 175.435 175.328 -0.004 0.000 1.013 374 H CA 0.619 56.590 56.048 -0.127 0.000 1.212 374 H CB -1.686 27.859 29.762 -0.361 0.000 1.089 374 H HN 0.131 nan 8.280 nan 0.000 0.339 375 V N 2.497 122.478 119.914 0.112 0.000 2.637 375 V HA 0.077 4.192 4.120 -0.007 0.000 0.296 375 V C 1.962 178.087 176.094 0.050 0.000 1.046 375 V CA 0.671 63.037 62.300 0.111 0.000 1.066 375 V CB 1.603 33.499 31.823 0.120 0.000 0.968 375 V HN 0.337 nan 8.190 nan 0.000 0.483 376 V N 1.331 121.298 119.914 0.088 0.000 3.660 376 V HA 0.663 4.778 4.120 -0.007 0.000 0.276 376 V C 0.664 176.749 176.094 -0.015 0.000 1.317 376 V CA 0.881 63.232 62.300 0.085 0.000 1.097 376 V CB 0.030 31.966 31.823 0.190 0.000 0.863 376 V HN 0.951 nan 8.190 nan 0.000 0.438 377 G N -1.354 107.341 108.800 -0.176 0.000 2.677 377 G HA2 0.491 4.446 3.960 -0.007 0.000 0.291 377 G HA3 0.491 4.446 3.960 -0.007 0.000 0.291 377 G C -2.650 171.758 174.900 -0.819 0.000 1.435 377 G CA -0.708 44.053 45.100 -0.565 0.000 0.826 377 G HN 0.260 nan 8.290 nan 0.000 0.491 378 W N 1.032 121.704 121.300 -1.047 0.000 2.968 378 W HA 0.608 5.264 4.660 -0.007 0.000 0.337 378 W C -0.374 175.817 176.519 -0.547 0.000 1.060 378 W CA -0.624 56.269 57.345 -0.753 0.000 1.240 378 W CB 2.396 31.519 29.460 -0.562 0.000 1.370 378 W HN 0.666 nan 8.180 nan 0.000 0.459 379 T N 3.793 118.032 114.554 -0.525 0.000 2.809 379 T HA 0.269 4.614 4.350 -0.007 0.000 0.284 379 T C -0.445 174.035 174.700 -0.367 0.000 0.992 379 T CA -0.495 61.432 62.100 -0.288 0.000 0.957 379 T CB 0.957 69.779 68.868 -0.077 0.000 0.942 379 T HN 0.400 nan 8.240 nan 0.000 0.439 380 D N 3.103 123.420 120.400 -0.139 0.000 2.354 380 D HA 0.148 4.784 4.640 -0.007 0.000 0.238 380 D C 0.495 176.845 176.300 0.085 0.000 1.250 380 D CA -0.388 53.606 54.000 -0.009 0.000 0.911 380 D CB 0.557 41.542 40.800 0.309 0.000 1.163 380 D HN 0.689 nan 8.370 nan 0.000 0.456 381 W N 1.156 122.380 121.300 -0.127 0.000 1.648 381 W HA 0.099 4.755 4.660 -0.007 0.000 0.636 381 W C 0.390 176.824 176.519 -0.142 0.000 1.514 381 W CA -0.785 56.468 57.345 -0.154 0.000 1.535 381 W CB 0.059 29.392 29.460 -0.210 0.000 3.325 381 W HN 0.229 nan 8.180 nan 0.000 0.781 382 N N 2.543 120.911 118.700 -0.554 0.000 2.294 382 N HA -0.128 4.608 4.740 -0.007 0.000 0.263 382 N C 0.874 176.230 175.510 -0.255 0.000 1.281 382 N CA 0.608 53.259 53.050 -0.665 0.000 0.846 382 N CB 0.767 38.650 38.487 -1.007 0.000 1.061 382 N HN 0.341 nan 8.380 nan 0.000 0.478 383 L N 1.101 122.227 121.223 -0.162 0.000 2.191 383 L HA -0.081 4.254 4.340 -0.007 0.000 0.212 383 L C 0.996 177.924 176.870 0.097 0.000 1.103 383 L CA 0.852 55.669 54.840 -0.038 0.000 0.769 383 L CB -0.129 41.904 42.059 -0.044 0.000 0.908 383 L HN 0.587 nan 8.230 nan 0.000 0.438 384 A N -0.678 122.121 122.820 -0.034 0.000 2.566 384 A HA 0.733 5.049 4.320 -0.007 0.000 0.297 384 A C -1.164 176.350 177.584 -0.116 0.000 1.059 384 A CA -0.499 51.519 52.037 -0.032 0.000 0.691 384 A CB 1.351 20.332 19.000 -0.032 0.000 1.282 384 A HN -0.004 nan 8.150 nan 0.000 0.401 385 L N 0.995 122.165 121.223 -0.088 0.000 2.277 385 L HA 0.532 4.868 4.340 -0.007 0.000 0.254 385 L C 0.177 177.034 176.870 -0.021 0.000 1.044 385 L CA -1.243 53.549 54.840 -0.080 0.000 0.842 385 L CB 2.086 44.082 42.059 -0.105 0.000 1.422 385 L HN 0.969 nan 8.230 nan 0.000 0.422 386 N N -0.470 118.231 118.700 0.002 0.000 2.364 386 N HA 0.281 5.016 4.740 -0.007 0.000 0.264 386 N C -2.394 173.130 175.510 0.023 0.000 1.263 386 N CA -1.566 51.497 53.050 0.022 0.000 0.959 386 N CB -0.174 38.331 38.487 0.030 0.000 1.204 386 N HN 0.181 nan 8.380 nan 0.000 0.550 387 P HA -0.054 nan 4.420 nan 0.000 0.231 387 P C -0.072 177.232 177.300 0.006 0.000 1.158 387 P CA 1.002 64.107 63.100 0.008 0.000 0.763 387 P CB 0.048 31.760 31.700 0.020 0.000 0.805 388 E N -1.446 118.768 120.200 0.023 0.000 2.463 388 E HA 0.208 4.554 4.350 -0.007 0.000 0.193 388 E C 1.304 177.925 176.600 0.035 0.000 1.041 388 E CA 0.398 56.816 56.400 0.030 0.000 0.879 388 E CB -0.705 29.019 29.700 0.039 0.000 0.997 388 E HN 0.167 nan 8.360 nan 0.000 0.478 389 G N 0.698 109.516 108.800 0.029 0.000 2.147 389 G HA2 -0.218 3.737 3.960 -0.007 0.000 0.244 389 G HA3 -0.218 3.737 3.960 -0.007 0.000 0.244 389 G C 0.434 175.422 174.900 0.148 0.000 1.005 389 G CA 0.204 45.336 45.100 0.054 0.000 0.713 389 G HN 0.690 nan 8.290 nan 0.000 0.515 390 G N -0.846 108.018 108.800 0.106 0.000 3.042 390 G HA2 0.865 4.821 3.960 -0.007 0.000 0.278 390 G HA3 0.865 4.821 3.960 -0.007 0.000 0.278 390 G C -2.954 172.005 174.900 0.099 0.000 1.371 390 G CA -0.844 44.326 45.100 0.117 0.000 1.009 390 G HN 0.201 nan 8.290 nan 0.000 0.523 391 P HA 0.169 nan 4.420 nan 0.000 0.275 391 P C -1.111 176.206 177.300 0.028 0.000 1.227 391 P CA -0.310 62.828 63.100 0.064 0.000 0.781 391 P CB 1.316 33.051 31.700 0.058 0.000 0.906 392 N N 3.249 121.898 118.700 -0.085 0.000 2.500 392 N HA 0.059 4.795 4.740 -0.007 0.000 0.291 392 N C 1.052 176.475 175.510 -0.144 0.000 1.092 392 N CA -0.651 52.204 53.050 -0.324 0.000 0.890 392 N CB 1.048 39.126 38.487 -0.682 0.000 1.466 392 N HN 0.543 nan 8.380 nan 0.000 0.507 393 W N 4.420 125.611 121.300 -0.182 0.000 2.538 393 W HA -0.002 4.653 4.660 -0.008 0.000 0.254 393 W C -0.501 175.980 176.519 -0.063 0.000 1.249 393 W CA 0.303 57.593 57.345 -0.092 0.000 1.253 393 W CB -0.424 29.000 29.460 -0.061 0.000 1.130 393 W HN 0.221 nan 8.180 nan 0.000 0.618 394 V N 0.435 120.000 119.914 -0.582 0.000 2.948 394 V HA 0.322 4.437 4.120 -0.007 0.000 0.234 394 V C 0.530 176.476 176.094 -0.246 0.000 1.205 394 V CA 0.635 62.594 62.300 -0.569 0.000 1.234 394 V CB -0.078 31.296 31.823 -0.748 0.000 1.020 394 V HN 0.016 nan 8.190 nan 0.000 0.491 395 R N 0.935 121.316 120.500 -0.199 0.000 2.858 395 R HA 0.187 4.522 4.340 -0.007 0.000 0.252 395 R C -1.817 174.527 176.300 0.072 0.000 1.063 395 R CA -0.453 55.627 56.100 -0.032 0.000 0.955 395 R CB 1.103 31.416 30.300 0.021 0.000 1.259 395 R HN 0.509 nan 8.270 nan 0.000 0.477 396 N N 4.413 123.163 118.700 0.083 0.000 2.514 396 N HA 0.240 4.976 4.740 -0.007 0.000 0.277 396 N C 0.070 175.763 175.510 0.304 0.000 1.126 396 N CA -0.152 52.971 53.050 0.122 0.000 0.978 396 N CB 0.808 39.334 38.487 0.066 0.000 1.106 396 N HN 0.576 nan 8.380 nan 0.000 0.461 397 F N -1.818 118.203 119.950 0.117 0.000 3.031 397 F HA 0.255 4.778 4.527 -0.007 0.000 0.365 397 F C -0.340 175.573 175.800 0.189 0.000 1.128 397 F CA -0.817 57.273 58.000 0.150 0.000 1.068 397 F CB 0.052 39.163 39.000 0.185 0.000 1.280 397 F HN 0.221 nan 8.300 nan 0.000 0.529 398 V N -1.616 118.170 119.914 -0.214 0.000 2.823 398 V HA 0.607 4.722 4.120 -0.007 0.000 0.312 398 V C -0.834 175.219 176.094 -0.068 0.000 1.072 398 V CA -0.635 61.586 62.300 -0.133 0.000 0.937 398 V CB 1.993 33.675 31.823 -0.235 0.000 1.013 398 V HN 0.043 nan 8.190 nan 0.000 0.430 399 D N 1.157 121.539 120.400 -0.030 0.000 2.433 399 D HA 0.632 5.267 4.640 -0.007 0.000 0.255 399 D C -0.267 175.996 176.300 -0.062 0.000 1.226 399 D CA 0.306 54.277 54.000 -0.048 0.000 1.015 399 D CB 1.922 42.694 40.800 -0.048 0.000 1.091 399 D HN 0.991 nan 8.370 nan 0.000 0.527 400 S N -0.910 114.755 115.700 -0.058 0.000 2.541 400 S HA 0.455 4.921 4.470 -0.007 0.000 0.271 400 S C -2.305 172.300 174.600 0.010 0.000 1.133 400 S CA -1.192 56.989 58.200 -0.031 0.000 0.876 400 S CB 1.766 64.917 63.200 -0.081 0.000 1.105 400 S HN 0.072 nan 8.310 nan 0.000 0.470 401 P HA 0.115 nan 4.420 nan 0.000 0.218 401 P C -0.289 177.091 177.300 0.134 0.000 1.148 401 P CA 1.161 64.344 63.100 0.139 0.000 0.822 401 P CB 0.041 31.935 31.700 0.323 0.000 0.784 402 I N -0.252 120.389 120.570 0.118 0.000 2.406 402 I HA 0.239 4.405 4.170 -0.007 0.000 0.290 402 I C -0.400 175.745 176.117 0.046 0.000 0.999 402 I CA -0.951 60.375 61.300 0.044 0.000 1.124 402 I CB 2.061 40.021 38.000 -0.067 0.000 1.289 402 I HN -0.280 nan 8.210 nan 0.000 0.441 403 I N 7.052 127.675 120.570 0.088 0.000 2.355 403 I HA 0.311 4.477 4.170 -0.007 0.000 0.288 403 I C -0.003 176.174 176.117 0.100 0.000 0.999 403 I CA -0.726 60.632 61.300 0.096 0.000 1.163 403 I CB 1.663 39.738 38.000 0.125 0.000 1.316 403 I HN 0.133 nan 8.210 nan 0.000 0.454 404 V N 5.602 125.543 119.914 0.044 0.000 2.432 404 V HA 0.219 4.334 4.120 -0.007 0.000 0.275 404 V C 0.125 176.238 176.094 0.033 0.000 1.043 404 V CA -0.439 61.872 62.300 0.019 0.000 0.925 404 V CB 1.662 33.484 31.823 -0.002 0.000 0.985 404 V HN 0.602 nan 8.190 nan 0.000 0.466 405 D N 4.783 125.181 120.400 -0.003 0.000 2.485 405 D HA 0.216 4.851 4.640 -0.007 0.000 0.229 405 D C 1.154 177.470 176.300 0.028 0.000 1.101 405 D CA -0.503 53.529 54.000 0.054 0.000 0.906 405 D CB 0.874 41.757 40.800 0.139 0.000 1.019 405 D HN 0.476 nan 8.370 nan 0.000 0.516 406 I N 1.594 122.184 120.570 0.032 0.000 2.614 406 I HA -0.137 4.029 4.170 -0.007 0.000 0.258 406 I C 1.492 177.627 176.117 0.030 0.000 1.189 406 I CA 1.215 62.531 61.300 0.027 0.000 1.462 406 I CB -1.487 36.527 38.000 0.023 0.000 1.092 406 I HN 0.266 nan 8.210 nan 0.000 0.442 407 T N -0.753 113.826 114.554 0.040 0.000 3.007 407 T HA -0.053 4.293 4.350 -0.007 0.000 0.270 407 T C 1.451 176.175 174.700 0.041 0.000 1.107 407 T CA 0.895 63.019 62.100 0.041 0.000 1.118 407 T CB -0.302 68.596 68.868 0.050 0.000 0.889 407 T HN 0.522 nan 8.240 nan 0.000 0.506 408 K N 0.454 120.879 120.400 0.041 0.000 2.469 408 K HA 0.172 4.488 4.320 -0.007 0.000 0.204 408 K C -0.009 176.597 176.600 0.011 0.000 1.047 408 K CA 0.057 56.365 56.287 0.035 0.000 1.072 408 K CB 0.444 32.981 32.500 0.061 0.000 0.863 408 K HN 0.109 nan 8.250 nan 0.000 0.530 409 D N 2.397 122.804 120.400 0.013 0.000 2.702 409 D HA -0.175 4.460 4.640 -0.007 0.000 0.233 409 D C -0.628 175.667 176.300 -0.008 0.000 1.164 409 D CA 1.339 55.347 54.000 0.015 0.000 0.638 409 D CB -0.634 40.176 40.800 0.018 0.000 1.041 409 D HN 0.401 nan 8.370 nan 0.000 0.422 410 T N -1.316 113.203 114.554 -0.058 0.000 2.924 410 T HA 0.734 5.080 4.350 -0.007 0.000 0.291 410 T C -0.391 174.164 174.700 -0.241 0.000 1.045 410 T CA -0.844 61.137 62.100 -0.198 0.000 1.015 410 T CB 1.394 70.100 68.868 -0.269 0.000 1.103 410 T HN 0.305 nan 8.240 nan 0.000 0.496 411 F N 0.212 119.881 119.950 -0.469 0.000 2.588 411 F HA 0.800 5.322 4.527 -0.007 0.000 0.310 411 F C -2.040 173.407 175.800 -0.590 0.000 1.082 411 F CA -1.716 55.975 58.000 -0.515 0.000 0.929 411 F CB 1.163 40.002 39.000 -0.269 0.000 1.254 411 F HN 0.572 nan 8.300 nan 0.000 0.455 412 Y N 1.292 121.671 120.300 0.130 0.000 2.341 412 Y HA 0.493 5.039 4.550 -0.007 0.000 0.338 412 Y C -0.377 175.548 175.900 0.042 0.000 0.965 412 Y CA -1.153 56.972 58.100 0.042 0.000 1.108 412 Y CB 1.925 40.398 38.460 0.021 0.000 1.180 412 Y HN 0.418 nan 8.280 nan 0.000 0.458 413 K N 4.362 124.841 120.400 0.130 0.000 2.268 413 K HA 0.239 4.554 4.320 -0.007 0.000 0.276 413 K C -0.396 176.338 176.600 0.224 0.000 1.080 413 K CA -0.648 55.612 56.287 -0.045 0.000 0.910 413 K CB 1.054 33.265 32.500 -0.481 0.000 1.163 413 K HN 0.640 nan 8.250 nan 0.000 0.465 414 Q N 2.169 122.093 119.800 0.205 0.000 2.417 414 Q HA 0.052 4.387 4.340 -0.007 0.000 0.241 414 Q C -1.649 174.589 176.000 0.397 0.000 1.008 414 Q CA -1.529 54.420 55.803 0.243 0.000 0.901 414 Q CB 0.408 29.213 28.738 0.112 0.000 1.259 414 Q HN 0.265 nan 8.270 nan 0.000 0.489 415 P HA -0.201 nan 4.420 nan 0.000 0.217 415 P C 1.221 178.729 177.300 0.347 0.000 1.148 415 P CA 1.681 65.051 63.100 0.449 0.000 0.834 415 P CB 0.065 31.955 31.700 0.317 0.000 0.783 416 M N -2.769 116.874 119.600 0.071 0.000 2.144 416 M HA -0.202 4.274 4.480 -0.007 0.000 0.260 416 M C 2.004 178.337 176.300 0.055 0.000 1.067 416 M CA 1.806 57.034 55.300 -0.120 0.000 1.095 416 M CB -0.903 31.409 32.600 -0.481 0.000 1.365 416 M HN -0.079 nan 8.290 nan 0.000 0.406 417 F N 0.233 120.167 119.950 -0.027 0.000 2.095 417 F HA -0.279 4.243 4.527 -0.007 0.000 0.298 417 F C 1.823 177.513 175.800 -0.182 0.000 1.104 417 F CA 1.735 59.643 58.000 -0.154 0.000 1.232 417 F CB -0.430 38.319 39.000 -0.418 0.000 0.987 417 F HN 0.038 nan 8.300 nan 0.000 0.475 418 Y N -0.924 119.539 120.300 0.273 0.000 2.373 418 Y HA -0.153 4.392 4.550 -0.007 0.000 0.293 418 Y C 2.689 178.706 175.900 0.195 0.000 1.129 418 Y CA 1.510 59.744 58.100 0.223 0.000 1.226 418 Y CB -0.859 37.817 38.460 0.361 0.000 1.000 418 Y HN 0.196 nan 8.280 nan 0.000 0.549 419 H N -0.567 118.646 119.070 0.238 0.000 2.363 419 H HA -0.094 4.457 4.556 -0.007 0.000 0.301 419 H C 2.271 177.757 175.328 0.263 0.000 1.074 419 H CA 1.435 57.597 56.048 0.190 0.000 1.354 419 H CB -0.295 29.491 29.762 0.040 0.000 1.397 419 H HN 0.324 nan 8.280 nan 0.000 0.516 420 L N 0.174 121.562 121.223 0.275 0.000 1.990 420 L HA -0.169 4.167 4.340 -0.007 0.000 0.213 420 L C 2.793 179.701 176.870 0.064 0.000 1.072 420 L CA 1.608 56.571 54.840 0.204 0.000 0.755 420 L CB -0.624 41.590 42.059 0.258 0.000 0.889 420 L HN 0.307 nan 8.230 nan 0.000 0.432 421 G N -2.579 106.141 108.800 -0.134 0.000 2.509 421 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.218 421 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.218 421 G C 1.377 176.117 174.900 -0.267 0.000 1.124 421 G CA 0.226 45.144 45.100 -0.304 0.000 0.776 421 G HN 0.438 nan 8.290 nan 0.000 0.547 422 H N -0.990 117.997 119.070 -0.139 0.000 2.524 422 H HA 0.082 4.634 4.556 -0.007 0.000 0.282 422 H C 1.574 176.652 175.328 -0.418 0.000 1.016 422 H CA 0.809 56.752 56.048 -0.175 0.000 1.270 422 H CB 0.247 29.821 29.762 -0.313 0.000 1.394 422 H HN 0.485 nan 8.280 nan 0.000 0.568 423 F N -0.335 119.526 119.950 -0.147 0.000 2.480 423 F HA -0.053 4.469 4.527 -0.007 0.000 0.280 423 F C 2.802 178.110 175.800 -0.820 0.000 1.002 423 F CA 0.615 58.343 58.000 -0.454 0.000 1.325 423 F CB -0.472 38.109 39.000 -0.698 0.000 1.134 423 F HN -0.012 nan 8.300 nan 0.000 0.646 424 S N 0.483 115.746 115.700 -0.729 0.000 2.382 424 S HA -0.230 4.236 4.470 -0.007 0.000 0.228 424 S C 1.952 176.304 174.600 -0.413 0.000 1.027 424 S CA 1.422 59.211 58.200 -0.685 0.000 0.991 424 S CB -0.565 62.521 63.200 -0.191 0.000 0.823 424 S HN 0.369 nan 8.310 nan 0.000 0.469 425 K N 0.275 120.329 120.400 -0.578 0.000 2.103 425 K HA 0.092 4.408 4.320 -0.007 0.000 0.204 425 K C 0.762 176.863 176.600 -0.831 0.000 1.052 425 K CA 1.157 56.922 56.287 -0.869 0.000 0.945 425 K CB -0.130 31.458 32.500 -1.520 0.000 0.722 425 K HN 0.541 nan 8.250 nan 0.000 0.443 426 F N -0.033 119.786 119.950 -0.218 0.000 2.682 426 F HA 0.313 4.836 4.527 -0.007 0.000 0.308 426 F C 0.066 175.862 175.800 -0.006 0.000 1.093 426 F CA -0.520 57.421 58.000 -0.099 0.000 1.244 426 F CB 0.858 39.770 39.000 -0.146 0.000 1.052 426 F HN -0.178 nan 8.300 nan 0.000 0.573 427 I N 3.178 123.765 120.570 0.029 0.000 2.621 427 I HA 0.243 4.408 4.170 -0.007 0.000 0.276 427 I C -2.390 173.741 176.117 0.024 0.000 1.118 427 I CA -2.029 59.309 61.300 0.063 0.000 1.159 427 I CB 0.482 38.612 38.000 0.216 0.000 1.357 427 I HN -0.224 nan 8.210 nan 0.000 0.513 428 P HA -0.010 nan 4.420 nan 0.000 0.271 428 P C -0.039 177.238 177.300 -0.040 0.000 1.233 428 P CA -0.157 62.880 63.100 -0.104 0.000 0.789 428 P CB 0.786 32.359 31.700 -0.212 0.000 0.951 429 E N -0.043 120.145 120.200 -0.019 0.000 2.529 429 E HA 0.137 4.483 4.350 -0.007 0.000 0.259 429 E C 1.099 177.678 176.600 -0.035 0.000 0.966 429 E CA 1.143 57.526 56.400 -0.028 0.000 0.937 429 E CB -0.674 28.996 29.700 -0.051 0.000 0.923 429 E HN 0.777 nan 8.360 nan 0.000 0.468 430 G N 2.949 111.739 108.800 -0.016 0.000 2.213 430 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.226 430 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.226 430 G C 0.276 175.178 174.900 0.004 0.000 0.992 430 G CA 0.094 45.191 45.100 -0.005 0.000 0.632 430 G HN 0.592 nan 8.290 nan 0.000 0.511 431 S N 0.154 115.853 115.700 -0.003 0.000 2.573 431 S HA 0.446 4.912 4.470 -0.007 0.000 0.277 431 S C 0.207 174.841 174.600 0.057 0.000 1.346 431 S CA 0.586 58.798 58.200 0.020 0.000 1.034 431 S CB 1.480 64.695 63.200 0.025 0.000 0.879 431 S HN 0.688 nan 8.310 nan 0.000 0.528 432 Q N 1.404 121.245 119.800 0.068 0.000 2.340 432 Q HA 0.356 4.691 4.340 -0.007 0.000 0.268 432 Q C -0.604 175.460 176.000 0.106 0.000 1.031 432 Q CA -0.762 55.090 55.803 0.082 0.000 0.804 432 Q CB 1.109 29.882 28.738 0.059 0.000 1.286 432 Q HN 0.562 nan 8.270 nan 0.000 0.448 433 R N 2.312 122.900 120.500 0.147 0.000 2.537 433 R HA 0.294 4.630 4.340 -0.007 0.000 0.280 433 R C -0.538 175.940 176.300 0.298 0.000 1.058 433 R CA 0.164 56.376 56.100 0.187 0.000 1.057 433 R CB 0.460 30.852 30.300 0.153 0.000 0.973 433 R HN 0.533 nan 8.270 nan 0.000 0.438 434 V N 0.621 120.689 119.914 0.257 0.000 3.141 434 V HA 0.698 4.814 4.120 -0.007 0.000 0.312 434 V C 0.307 176.585 176.094 0.306 0.000 1.157 434 V CA -0.847 61.603 62.300 0.250 0.000 1.041 434 V CB 1.464 33.336 31.823 0.081 0.000 1.071 434 V HN 0.840 nan 8.190 nan 0.000 0.441 435 G N 0.502 109.481 108.800 0.298 0.000 2.562 435 G HA2 0.451 4.407 3.960 -0.007 0.000 0.233 435 G HA3 0.451 4.407 3.960 -0.007 0.000 0.233 435 G C -0.912 174.067 174.900 0.130 0.000 1.266 435 G CA 0.254 45.507 45.100 0.255 0.000 0.852 435 G HN 1.512 nan 8.290 nan 0.000 0.581 436 L N 2.248 123.527 121.223 0.093 0.000 2.676 436 L HA 0.414 4.750 4.340 -0.007 0.000 0.262 436 L C -0.756 176.142 176.870 0.046 0.000 0.965 436 L CA -0.457 54.421 54.840 0.063 0.000 0.920 436 L CB 2.057 44.150 42.059 0.057 0.000 1.260 436 L HN 0.359 nan 8.230 nan 0.000 0.422 437 V N 4.270 124.211 119.914 0.045 0.000 2.407 437 V HA 0.791 4.907 4.120 -0.007 0.000 0.278 437 V C 0.741 176.855 176.094 0.034 0.000 1.037 437 V CA -0.127 62.197 62.300 0.040 0.000 0.900 437 V CB 1.419 33.269 31.823 0.045 0.000 0.983 437 V HN 0.892 nan 8.190 nan 0.000 0.459 438 A N 3.575 126.414 122.820 0.031 0.000 2.363 438 A HA 0.487 4.802 4.320 -0.007 0.000 0.270 438 A C 1.252 178.857 177.584 0.036 0.000 1.121 438 A CA 0.240 52.296 52.037 0.031 0.000 0.800 438 A CB 0.641 19.659 19.000 0.030 0.000 1.052 438 A HN 1.120 nan 8.150 nan 0.000 0.493 439 S N 1.019 116.743 115.700 0.039 0.000 2.496 439 S HA 0.100 4.565 4.470 -0.007 0.000 0.224 439 S C 0.497 175.119 174.600 0.036 0.000 0.996 439 S CA 0.697 58.923 58.200 0.043 0.000 0.927 439 S CB -0.384 62.849 63.200 0.056 0.000 0.774 439 S HN 0.980 nan 8.310 nan 0.000 0.524 440 Q N -0.166 119.653 119.800 0.032 0.000 2.527 440 Q HA 0.435 4.771 4.340 -0.007 0.000 0.280 440 Q C -1.354 174.662 176.000 0.028 0.000 0.977 440 Q CA -1.162 54.658 55.803 0.028 0.000 0.837 440 Q CB 0.894 29.646 28.738 0.024 0.000 1.454 440 Q HN 0.073 nan 8.270 nan 0.000 0.387 441 K N 1.519 121.935 120.400 0.028 0.000 2.586 441 K HA -0.031 4.285 4.320 -0.007 0.000 0.280 441 K C -0.801 175.815 176.600 0.027 0.000 0.972 441 K CA 1.486 57.790 56.287 0.029 0.000 1.040 441 K CB 0.161 32.678 32.500 0.028 0.000 0.870 441 K HN 0.844 nan 8.250 nan 0.000 0.497 442 N N 0.829 119.547 118.700 0.030 0.000 3.116 442 N HA 0.190 4.925 4.740 -0.007 0.000 0.244 442 N C -1.064 174.465 175.510 0.031 0.000 1.485 442 N CA -0.794 52.272 53.050 0.026 0.000 0.884 442 N CB 0.933 39.435 38.487 0.025 0.000 1.415 442 N HN 0.332 nan 8.380 nan 0.000 0.524 443 D N -0.437 119.978 120.400 0.024 0.000 2.354 443 D HA 0.197 4.832 4.640 -0.007 0.000 0.209 443 D C 0.223 176.546 176.300 0.039 0.000 1.015 443 D CA 0.302 54.318 54.000 0.026 0.000 0.867 443 D CB 0.216 41.020 40.800 0.008 0.000 0.933 443 D HN 0.368 nan 8.370 nan 0.000 0.520 444 L N 0.991 122.239 121.223 0.042 0.000 2.466 444 L HA 0.225 4.561 4.340 -0.007 0.000 0.257 444 L C 0.442 177.363 176.870 0.085 0.000 1.189 444 L CA -0.139 54.734 54.840 0.056 0.000 0.813 444 L CB 0.719 42.803 42.059 0.043 0.000 1.118 444 L HN -0.265 nan 8.230 nan 0.000 0.471 445 D N 1.398 121.866 120.400 0.112 0.000 2.344 445 D HA 0.555 5.191 4.640 -0.007 0.000 0.239 445 D C -0.718 175.646 176.300 0.107 0.000 1.064 445 D CA -0.073 54.006 54.000 0.131 0.000 0.829 445 D CB 2.202 43.125 40.800 0.205 0.000 1.129 445 D HN 0.575 nan 8.370 nan 0.000 0.506 446 A N 1.946 124.814 122.820 0.081 0.000 2.414 446 A HA 0.684 5.000 4.320 -0.007 0.000 0.306 446 A C -1.193 176.428 177.584 0.062 0.000 1.054 446 A CA -0.750 51.334 52.037 0.079 0.000 0.724 446 A CB 2.203 21.242 19.000 0.065 0.000 1.267 446 A HN 0.358 nan 8.150 nan 0.000 0.418 447 V N 0.799 120.764 119.914 0.084 0.000 2.888 447 V HA 0.813 4.929 4.120 -0.007 0.000 0.309 447 V C -0.406 175.737 176.094 0.082 0.000 1.114 447 V CA 0.122 62.463 62.300 0.068 0.000 0.940 447 V CB 1.933 33.805 31.823 0.082 0.000 1.021 447 V HN 1.830 nan 8.190 nan 0.000 0.426 448 A N 6.191 129.049 122.820 0.064 0.000 2.350 448 A HA 0.994 5.310 4.320 -0.007 0.000 0.324 448 A C -1.479 176.139 177.584 0.055 0.000 1.118 448 A CA -0.500 51.569 52.037 0.054 0.000 0.783 448 A CB 1.397 20.431 19.000 0.057 0.000 1.236 448 A HN 0.829 nan 8.150 nan 0.000 0.457 449 L N 0.973 122.212 121.223 0.026 0.000 2.409 449 L HA 0.648 4.983 4.340 -0.007 0.000 0.255 449 L C -0.326 176.541 176.870 -0.006 0.000 1.027 449 L CA -0.190 54.681 54.840 0.051 0.000 0.834 449 L CB 2.043 44.166 42.059 0.106 0.000 1.426 449 L HN 0.710 nan 8.230 nan 0.000 0.411 450 M N 0.332 119.948 119.600 0.026 0.000 2.311 450 M HA 0.423 4.899 4.480 -0.007 0.000 0.325 450 M C -0.598 175.764 176.300 0.103 0.000 1.061 450 M CA -0.548 54.751 55.300 -0.001 0.000 0.957 450 M CB 1.617 34.199 32.600 -0.029 0.000 1.646 450 M HN 0.530 nan 8.290 nan 0.000 0.434 451 H N 2.791 121.803 119.070 -0.097 0.000 2.929 451 H HA -0.019 4.533 4.556 -0.007 0.000 0.358 451 H C -1.496 173.803 175.328 -0.048 0.000 1.111 451 H CA -1.075 54.933 56.048 -0.067 0.000 1.409 451 H CB 0.382 30.086 29.762 -0.096 0.000 1.373 451 H HN 0.420 nan 8.280 nan 0.000 0.610 452 P HA -0.211 nan 4.420 nan 0.000 0.217 452 P C 0.849 178.162 177.300 0.021 0.000 1.151 452 P CA 1.711 64.822 63.100 0.018 0.000 0.849 452 P CB 0.023 31.721 31.700 -0.004 0.000 0.787 453 D N -1.951 118.470 120.400 0.035 0.000 2.324 453 D HA 0.091 4.727 4.640 -0.007 0.000 0.235 453 D C 1.343 177.627 176.300 -0.027 0.000 1.095 453 D CA 0.500 54.501 54.000 0.003 0.000 0.871 453 D CB -1.052 39.749 40.800 0.002 0.000 0.906 453 D HN 0.260 nan 8.370 nan 0.000 0.522 454 G N -0.132 108.658 108.800 -0.017 0.000 2.179 454 G HA2 -0.288 3.667 3.960 -0.007 0.000 0.260 454 G HA3 -0.288 3.667 3.960 -0.007 0.000 0.260 454 G C 0.409 175.242 174.900 -0.112 0.000 0.977 454 G CA 0.409 45.477 45.100 -0.053 0.000 0.641 454 G HN 0.738 nan 8.290 nan 0.000 0.533 455 S N -0.223 115.387 115.700 -0.151 0.000 2.632 455 S HA 0.801 5.267 4.470 -0.007 0.000 0.267 455 S C 0.394 174.711 174.600 -0.473 0.000 1.276 455 S CA 0.194 58.221 58.200 -0.289 0.000 0.998 455 S CB 2.169 65.201 63.200 -0.281 0.000 0.953 455 S HN 1.821 nan 8.310 nan 0.000 0.547 456 A N 0.582 122.946 122.820 -0.759 0.000 2.312 456 A HA 0.721 5.037 4.320 -0.007 0.000 0.326 456 A C -0.584 176.430 177.584 -0.950 0.000 1.172 456 A CA -0.856 50.595 52.037 -0.976 0.000 0.821 456 A CB 1.023 19.058 19.000 -1.609 0.000 1.166 456 A HN 1.158 nan 8.150 nan 0.000 0.493 457 V N 3.691 123.254 119.914 -0.585 0.000 2.483 457 V HA 0.616 4.732 4.120 -0.007 0.000 0.297 457 V C -1.193 174.815 176.094 -0.144 0.000 1.027 457 V CA -0.351 61.755 62.300 -0.324 0.000 0.855 457 V CB 1.645 33.402 31.823 -0.110 0.000 0.995 457 V HN 0.722 nan 8.190 nan 0.000 0.424 458 V N 7.252 127.173 119.914 0.011 0.000 2.444 458 V HA 0.515 4.631 4.120 -0.007 0.000 0.294 458 V C -0.226 175.976 176.094 0.180 0.000 1.022 458 V CA -0.570 61.814 62.300 0.141 0.000 0.850 458 V CB 1.990 33.967 31.823 0.257 0.000 0.992 458 V HN 0.695 nan 8.190 nan 0.000 0.426 459 V N 5.547 125.514 119.914 0.088 0.000 2.481 459 V HA 0.555 4.670 4.120 -0.007 0.000 0.286 459 V C -0.202 175.946 176.094 0.090 0.000 1.042 459 V CA -0.537 61.770 62.300 0.010 0.000 0.928 459 V CB 1.752 33.428 31.823 -0.245 0.000 0.986 459 V HN 0.594 nan 8.190 nan 0.000 0.462 460 V N 5.732 125.709 119.914 0.104 0.000 2.447 460 V HA 0.389 4.505 4.120 -0.007 0.000 0.292 460 V C -0.545 175.571 176.094 0.037 0.000 1.021 460 V CA -0.490 61.873 62.300 0.105 0.000 0.850 460 V CB 1.572 33.492 31.823 0.162 0.000 1.005 460 V HN 0.678 nan 8.190 nan 0.000 0.426 461 L N 4.594 125.859 121.223 0.071 0.000 2.276 461 L HA 0.609 4.945 4.340 -0.007 0.000 0.286 461 L C -0.069 176.852 176.870 0.086 0.000 1.061 461 L CA 0.345 55.241 54.840 0.095 0.000 0.807 461 L CB 1.180 43.342 42.059 0.171 0.000 1.177 461 L HN 0.641 nan 8.230 nan 0.000 0.429 462 N N 4.110 122.857 118.700 0.078 0.000 2.558 462 N HA 0.321 5.057 4.740 -0.007 0.000 0.242 462 N C 0.210 175.791 175.510 0.118 0.000 0.979 462 N CA -0.230 52.850 53.050 0.050 0.000 0.931 462 N CB 0.871 39.346 38.487 -0.020 0.000 1.122 462 N HN 0.624 nan 8.380 nan 0.000 0.508 463 R N 0.467 121.030 120.500 0.106 0.000 2.317 463 R HA 0.097 4.432 4.340 -0.007 0.000 0.208 463 R C 0.594 176.935 176.300 0.068 0.000 0.914 463 R CA -0.008 56.195 56.100 0.172 0.000 1.060 463 R CB 0.222 30.591 30.300 0.115 0.000 1.015 463 R HN 0.535 nan 8.270 nan 0.000 0.498 464 S N -0.608 115.020 115.700 -0.119 0.000 2.722 464 S HA 0.132 4.597 4.470 -0.007 0.000 0.292 464 S C 1.139 175.323 174.600 -0.693 0.000 1.135 464 S CA -0.564 57.480 58.200 -0.260 0.000 1.003 464 S CB 1.876 65.002 63.200 -0.124 0.000 1.067 464 S HN 0.120 nan 8.310 nan 0.000 0.546 465 S N 0.087 115.429 115.700 -0.597 0.000 2.562 465 S HA 0.189 4.655 4.470 -0.007 0.000 0.221 465 S C 0.392 174.809 174.600 -0.305 0.000 0.975 465 S CA 0.010 57.830 58.200 -0.634 0.000 0.918 465 S CB -0.492 62.618 63.200 -0.150 0.000 0.772 465 S HN 0.669 nan 8.310 nan 0.000 0.531 466 K N 1.949 122.215 120.400 -0.224 0.000 2.156 466 K HA 0.314 4.630 4.320 -0.007 0.000 0.271 466 K C -1.348 175.192 176.600 -0.101 0.000 0.995 466 K CA -0.687 55.529 56.287 -0.118 0.000 0.890 466 K CB 0.739 33.191 32.500 -0.079 0.000 1.073 466 K HN 0.090 nan 8.250 nan 0.000 0.454 467 D N 1.748 122.111 120.400 -0.061 0.000 2.417 467 D HA 0.046 4.682 4.640 -0.007 0.000 0.250 467 D C -0.562 175.722 176.300 -0.028 0.000 1.166 467 D CA 0.043 54.020 54.000 -0.037 0.000 0.881 467 D CB 0.882 41.673 40.800 -0.014 0.000 1.164 467 D HN 0.000 nan 8.370 nan 0.000 0.467 468 V N 5.391 125.292 119.914 -0.023 0.000 2.328 468 V HA 0.255 4.371 4.120 -0.007 0.000 0.278 468 V C -2.113 173.984 176.094 0.005 0.000 1.021 468 V CA -1.788 60.506 62.300 -0.011 0.000 0.838 468 V CB 1.371 33.186 31.823 -0.013 0.000 0.999 468 V HN 0.396 nan 8.190 nan 0.000 0.447 469 P HA 0.193 nan 4.420 nan 0.000 0.264 469 P C -0.825 176.482 177.300 0.011 0.000 1.193 469 P CA -0.009 63.099 63.100 0.013 0.000 0.763 469 P CB 0.623 32.327 31.700 0.007 0.000 0.810 470 L N 3.901 125.129 121.223 0.009 0.000 2.401 470 L HA 0.610 4.945 4.340 -0.007 0.000 0.266 470 L C -0.759 176.089 176.870 -0.037 0.000 0.991 470 L CA -0.062 54.771 54.840 -0.012 0.000 0.818 470 L CB 2.143 44.187 42.059 -0.025 0.000 1.321 470 L HN 0.230 nan 8.230 nan 0.000 0.413 471 T N 5.392 119.925 114.554 -0.035 0.000 2.841 471 T HA 0.658 5.004 4.350 -0.007 0.000 0.283 471 T C -0.420 174.195 174.700 -0.141 0.000 1.000 471 T CA -0.190 61.867 62.100 -0.070 0.000 0.977 471 T CB 1.178 70.061 68.868 0.025 0.000 0.979 471 T HN 0.413 nan 8.240 nan 0.000 0.446 472 I N 2.819 123.232 120.570 -0.262 0.000 2.355 472 I HA 0.414 4.580 4.170 -0.007 0.000 0.288 472 I C 0.137 176.056 176.117 -0.330 0.000 0.999 472 I CA -0.817 60.301 61.300 -0.303 0.000 1.163 472 I CB 1.542 39.257 38.000 -0.476 0.000 1.316 472 I HN 0.322 nan 8.210 nan 0.000 0.454 473 K N 5.396 125.646 120.400 -0.251 0.000 2.183 473 K HA 0.232 4.548 4.320 -0.007 0.000 0.274 473 K C -1.042 175.392 176.600 -0.276 0.000 1.009 473 K CA -0.494 55.551 56.287 -0.404 0.000 0.888 473 K CB 1.218 33.471 32.500 -0.411 0.000 1.078 473 K HN 0.466 nan 8.250 nan 0.000 0.459 474 D N 5.810 126.017 120.400 -0.323 0.000 2.392 474 D HA 0.225 4.861 4.640 -0.007 0.000 0.228 474 D C -1.902 174.285 176.300 -0.188 0.000 1.074 474 D CA -2.440 51.506 54.000 -0.090 0.000 0.838 474 D CB 1.953 42.828 40.800 0.126 0.000 1.067 474 D HN 0.275 nan 8.370 nan 0.000 0.511 475 P HA -0.140 nan 4.420 nan 0.000 0.217 475 P C 0.718 177.965 177.300 -0.087 0.000 1.148 475 P CA 1.276 64.303 63.100 -0.120 0.000 0.834 475 P CB 0.314 31.982 31.700 -0.053 0.000 0.783 476 A N -2.037 120.762 122.820 -0.036 0.000 2.218 476 A HA 0.124 4.440 4.320 -0.007 0.000 0.209 476 A C 1.739 179.319 177.584 -0.007 0.000 1.168 476 A CA 0.916 52.949 52.037 -0.006 0.000 0.804 476 A CB -0.358 18.658 19.000 0.026 0.000 0.834 476 A HN 0.096 nan 8.150 nan 0.000 0.482 477 V N -2.848 117.038 119.914 -0.047 0.000 3.141 477 V HA 0.535 4.650 4.120 -0.007 0.000 0.225 477 V C 1.126 177.134 176.094 -0.144 0.000 1.352 477 V CA 0.523 62.794 62.300 -0.049 0.000 1.316 477 V CB -0.207 31.626 31.823 0.016 0.000 1.126 477 V HN 0.960 nan 8.190 nan 0.000 0.493 478 G N 0.289 108.909 108.800 -0.300 0.000 2.260 478 G HA2 0.126 4.082 3.960 -0.007 0.000 0.250 478 G HA3 0.126 4.082 3.960 -0.007 0.000 0.250 478 G C -1.711 172.766 174.900 -0.704 0.000 1.340 478 G CA -0.639 44.194 45.100 -0.446 0.000 1.056 478 G HN 0.080 nan 8.290 nan 0.000 0.471 479 F N 0.494 120.322 119.950 -0.204 0.000 2.458 479 F HA 0.691 5.214 4.527 -0.007 0.000 0.336 479 F C 0.511 176.140 175.800 -0.284 0.000 1.114 479 F CA -0.646 57.187 58.000 -0.278 0.000 0.987 479 F CB 2.096 40.933 39.000 -0.272 0.000 1.130 479 F HN 0.383 nan 8.300 nan 0.000 0.458 480 L N 4.628 125.687 121.223 -0.273 0.000 2.287 480 L HA 0.402 4.737 4.340 -0.007 0.000 0.280 480 L C -0.479 176.219 176.870 -0.286 0.000 1.055 480 L CA -0.541 54.059 54.840 -0.400 0.000 0.863 480 L CB 0.179 41.725 42.059 -0.854 0.000 1.245 480 L HN 0.508 nan 8.230 nan 0.000 0.432 481 E N 3.210 123.349 120.200 -0.102 0.000 2.290 481 E HA 0.273 4.618 4.350 -0.007 0.000 0.277 481 E C -0.237 176.336 176.600 -0.044 0.000 1.035 481 E CA 0.101 56.474 56.400 -0.045 0.000 0.873 481 E CB 1.803 31.518 29.700 0.025 0.000 1.029 481 E HN 0.552 nan 8.360 nan 0.000 0.419 482 T N 1.790 116.317 114.554 -0.046 0.000 2.647 482 T HA 0.728 5.074 4.350 -0.007 0.000 0.295 482 T C -1.382 173.356 174.700 0.064 0.000 1.126 482 T CA -0.529 61.586 62.100 0.025 0.000 1.040 482 T CB 0.856 69.709 68.868 -0.025 0.000 1.472 482 T HN 0.343 nan 8.240 nan 0.000 0.500 483 I N 1.522 122.174 120.570 0.137 0.000 2.649 483 I HA 0.364 4.530 4.170 -0.007 0.000 0.289 483 I C -0.618 175.602 176.117 0.171 0.000 1.222 483 I CA -0.721 60.647 61.300 0.114 0.000 1.046 483 I CB 2.319 40.377 38.000 0.096 0.000 1.272 483 I HN 0.500 nan 8.210 nan 0.000 0.425 484 S N 7.609 123.348 115.700 0.066 0.000 2.473 484 S HA 0.497 4.963 4.470 -0.007 0.000 0.312 484 S C -2.358 172.203 174.600 -0.065 0.000 1.087 484 S CA -1.414 56.749 58.200 -0.062 0.000 1.077 484 S CB 0.208 63.373 63.200 -0.058 0.000 1.065 484 S HN 0.211 nan 8.310 nan 0.000 0.510 485 P HA 0.216 nan 4.420 nan 0.000 0.272 485 P C 0.392 177.653 177.300 -0.064 0.000 1.254 485 P CA -0.222 62.862 63.100 -0.028 0.000 0.795 485 P CB 0.210 31.921 31.700 0.018 0.000 1.022 486 G N -0.693 108.055 108.800 -0.086 0.000 2.491 486 G HA2 0.161 4.117 3.960 -0.007 0.000 0.242 486 G HA3 0.161 4.117 3.960 -0.007 0.000 0.242 486 G C -0.775 174.056 174.900 -0.116 0.000 1.266 486 G CA -0.363 44.608 45.100 -0.215 0.000 0.844 486 G HN 0.570 nan 8.290 nan 0.000 0.571 487 Y N -0.228 120.124 120.300 0.086 0.000 3.078 487 Y HA -0.259 4.287 4.550 -0.007 0.000 0.202 487 Y C 1.241 177.240 175.900 0.165 0.000 1.322 487 Y CA 0.461 58.666 58.100 0.174 0.000 1.118 487 Y CB -1.887 36.542 38.460 -0.052 0.000 1.343 487 Y HN 0.880 nan 8.280 nan 0.000 0.499 488 S N -0.190 115.697 115.700 0.312 0.000 2.667 488 S HA 0.899 5.365 4.470 -0.007 0.000 0.292 488 S C -0.800 173.916 174.600 0.194 0.000 1.126 488 S CA -0.879 57.468 58.200 0.244 0.000 0.881 488 S CB 3.282 66.477 63.200 -0.008 0.000 1.132 488 S HN 0.458 nan 8.310 nan 0.000 0.492 489 I N 0.706 121.308 120.570 0.053 0.000 2.569 489 I HA 0.522 4.688 4.170 -0.007 0.000 0.290 489 I C -1.471 174.546 176.117 -0.167 0.000 1.088 489 I CA -0.518 60.667 61.300 -0.192 0.000 1.047 489 I CB 1.654 39.388 38.000 -0.444 0.000 1.237 489 I HN 0.909 nan 8.210 nan 0.000 0.421 490 H N 4.326 123.304 119.070 -0.152 0.000 2.529 490 H HA 0.528 5.080 4.556 -0.007 0.000 0.348 490 H C -0.937 174.313 175.328 -0.129 0.000 1.152 490 H CA -1.006 54.960 56.048 -0.136 0.000 1.202 490 H CB 2.084 31.736 29.762 -0.184 0.000 1.562 490 H HN 0.417 nan 8.280 nan 0.000 0.515 491 T N 2.935 117.486 114.554 -0.006 0.000 2.809 491 T HA 0.227 4.573 4.350 -0.007 0.000 0.284 491 T C -0.993 173.546 174.700 -0.269 0.000 0.992 491 T CA -0.706 61.323 62.100 -0.118 0.000 0.957 491 T CB 0.252 68.977 68.868 -0.238 0.000 0.942 491 T HN 0.322 nan 8.240 nan 0.000 0.439 492 Y N 2.617 122.952 120.300 0.059 0.000 2.330 492 Y HA 0.625 5.171 4.550 -0.007 0.000 0.336 492 Y C -0.170 175.808 175.900 0.131 0.000 1.036 492 Y CA -1.168 57.037 58.100 0.175 0.000 1.125 492 Y CB 0.973 39.589 38.460 0.259 0.000 1.194 492 Y HN 0.429 nan 8.280 nan 0.000 0.469 493 L N 4.010 125.408 121.223 0.290 0.000 2.385 493 L HA 0.579 4.914 4.340 -0.007 0.000 0.273 493 L C -1.184 175.861 176.870 0.292 0.000 0.990 493 L CA -0.534 54.318 54.840 0.019 0.000 0.821 493 L CB 1.203 43.102 42.059 -0.266 0.000 1.279 493 L HN 0.746 nan 8.230 nan 0.000 0.412 494 W N 0.858 122.122 121.300 -0.061 0.000 3.167 494 W HA 0.590 5.245 4.660 -0.007 0.000 0.324 494 W C -0.966 175.576 176.519 0.038 0.000 1.230 494 W CA -0.833 56.512 57.345 -0.001 0.000 1.184 494 W CB 0.421 29.926 29.460 0.075 0.000 1.414 494 W HN 0.287 nan 8.180 nan 0.000 0.551 495 H N 2.184 121.348 119.070 0.156 0.000 2.732 495 H HA 0.293 4.844 4.556 -0.007 0.000 0.351 495 H C 1.059 176.476 175.328 0.149 0.000 1.090 495 H CA -0.233 55.850 56.048 0.059 0.000 1.431 495 H CB 1.323 31.136 29.762 0.085 0.000 1.447 495 H HN 0.500 nan 8.280 nan 0.000 0.582 496 R N 1.011 121.606 120.500 0.157 0.000 2.254 496 R HA 0.052 4.388 4.340 -0.007 0.000 0.195 496 R C 0.210 176.578 176.300 0.113 0.000 0.957 496 R CA 0.313 56.501 56.100 0.146 0.000 1.024 496 R CB 0.586 30.908 30.300 0.036 0.000 0.952 496 R HN 0.746 nan 8.270 nan 0.000 0.484 497 Q N 0.000 119.853 119.800 0.088 0.000 2.315 497 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 497 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 497 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481