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 1y7b_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLIKNPILRG FNPDPSICRA DTDYYIATST FEWFPGVQIH HSKDLVNWHL DATA SEQUENCE VAHPLNRTSL LDMKGNPNSG GIWAPDLSYH DGKFWLIYTD VKVTDGMWKD DATA SEQUENCE CHNYLTTCES VDGVWSDPIT LNGSGFDASL FHDNDGKKYL VNMYWDQRTY DATA SEQUENCE NHNFYGIVLQ EYSDKEKKLI GKAKIIYKGT DIKYTEGPHI YHIGDYYYLF DATA SEQUENCE TAEGGTTYEH SETVARSKNI DGPYEIDPEY PLLTSWHDPR NSLQKCGHAS DATA SEQUENCE LVHTHTDEWY LAHLVGRPLP VGNQPVLEQR GYCPLGRETS IQRIEWVDNW DATA SEQUENCE PRVVGGKQGS VNVEAPKIPE VKWEKTYDEK DNFDSDKLNI NFQSLRIPLT DATA SEQUENCE ENIASLKAKK GNLRLYGKES LTSTFTQAFI ARRWQSFKFD ASTSVSFSPD DATA SEQUENCE TFQQAAGLTC YYNTENWSTI QVTWNEDKGR VIDIVCCDNF HFDMPLKSNV DATA SEQUENCE IPIPKDVEYI HLKVEVRVET YQYSYSFDGI NWSKVPAIFE SRKLSDDYVQ DATA SEQUENCE GGGFFTGAFV GINCIDITGN NKPADFDYFC YKEE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 3 L N 1.677 122.901 121.223 0.001 0.000 2.354 3 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 3 L C -1.029 175.857 176.870 0.026 0.000 1.005 3 L CA -1.030 53.824 54.840 0.022 0.000 0.819 3 L CB 1.860 43.937 42.059 0.030 0.000 1.311 3 L HN 0.531 nan 8.230 nan 0.000 0.423 4 I N 2.681 123.279 120.570 0.046 0.000 2.529 4 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 4 I C 0.036 176.192 176.117 0.065 0.000 1.082 4 I CA -0.003 61.335 61.300 0.063 0.000 1.406 4 I CB 0.407 38.457 38.000 0.084 0.000 1.405 4 I HN 0.405 nan 8.210 nan 0.000 0.548 5 K N 5.652 126.089 120.400 0.062 0.000 2.507 5 K HA 0.358 4.678 4.320 -0.000 0.000 0.253 5 K C -0.962 175.661 176.600 0.037 0.000 0.969 5 K CA -0.832 55.484 56.287 0.048 0.000 0.908 5 K CB 1.019 33.543 32.500 0.040 0.000 1.127 5 K HN 0.459 nan 8.250 nan 0.000 0.437 6 N N 3.196 121.916 118.700 0.032 0.000 2.525 6 N HA 0.257 4.997 4.740 -0.000 0.000 0.271 6 N C -2.452 173.056 175.510 -0.003 0.000 1.194 6 N CA -1.541 51.510 53.050 0.003 0.000 0.964 6 N CB 0.653 39.151 38.487 0.019 0.000 1.126 6 N HN 0.246 nan 8.380 nan 0.000 0.452 7 P HA 0.202 nan 4.420 nan 0.000 0.275 7 P C 0.897 178.136 177.300 -0.101 0.000 1.228 7 P CA -0.331 62.717 63.100 -0.086 0.000 0.786 7 P CB 0.631 32.274 31.700 -0.095 0.000 0.927 8 I N -0.490 119.974 120.570 -0.177 0.000 2.584 8 I HA 0.074 4.244 4.170 -0.000 0.000 0.255 8 I C 0.215 176.153 176.117 -0.299 0.000 1.145 8 I CA 0.993 62.170 61.300 -0.204 0.000 1.462 8 I CB -0.360 37.416 38.000 -0.374 0.000 1.102 8 I HN 0.063 nan 8.210 nan 0.000 0.433 9 L N 2.634 123.625 121.223 -0.386 0.000 2.319 9 L HA 0.556 4.896 4.340 -0.000 0.000 0.281 9 L C -0.341 176.384 176.870 -0.241 0.000 1.005 9 L CA -0.445 54.150 54.840 -0.407 0.000 0.828 9 L CB 1.393 43.057 42.059 -0.658 0.000 1.227 9 L HN 0.114 nan 8.230 nan 0.000 0.415 10 R N 1.538 121.945 120.500 -0.154 0.000 2.643 10 R HA 0.770 5.110 4.340 -0.000 0.000 0.272 10 R C 0.385 176.633 176.300 -0.087 0.000 0.995 10 R CA -0.165 55.876 56.100 -0.099 0.000 1.032 10 R CB 1.724 31.985 30.300 -0.065 0.000 1.126 10 R HN 0.820 nan 8.270 nan 0.000 0.505 11 G N 1.350 110.122 108.800 -0.047 0.000 2.804 11 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.230 11 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.230 11 G C -0.529 174.380 174.900 0.015 0.000 1.386 11 G CA -0.277 44.811 45.100 -0.019 0.000 0.875 11 G HN 0.605 nan 8.290 nan 0.000 0.557 12 F N 2.245 122.109 119.950 -0.144 0.000 2.440 12 F HA 0.318 4.845 4.527 -0.000 0.000 0.379 12 F C 0.602 176.376 175.800 -0.043 0.000 1.061 12 F CA -0.034 57.914 58.000 -0.087 0.000 1.026 12 F CB -0.418 38.503 39.000 -0.131 0.000 0.967 12 F HN 0.388 nan 8.300 nan 0.000 0.547 13 N N 6.869 125.481 118.700 -0.146 0.000 2.725 13 N HA 0.182 4.922 4.740 -0.000 0.000 0.225 13 N C -3.019 172.428 175.510 -0.105 0.000 1.465 13 N CA -0.650 52.255 53.050 -0.243 0.000 0.830 13 N CB 1.434 39.786 38.487 -0.225 0.000 1.460 13 N HN 0.265 nan 8.380 nan 0.000 0.538 14 P HA 0.349 nan 4.420 nan 0.000 0.281 14 P C -0.534 176.760 177.300 -0.009 0.000 1.281 14 P CA 0.050 63.178 63.100 0.047 0.000 0.811 14 P CB 0.746 32.545 31.700 0.166 0.000 1.154 15 D N -2.368 118.011 120.400 -0.035 0.000 2.697 15 D HA -0.107 4.532 4.640 -0.000 0.000 0.238 15 D C -2.048 174.282 176.300 0.050 0.000 1.152 15 D CA 0.442 54.358 54.000 -0.139 0.000 0.666 15 D CB -1.661 38.947 40.800 -0.320 0.000 1.037 15 D HN 0.336 nan 8.370 nan 0.000 0.423 16 P HA 0.072 nan 4.420 nan 0.000 0.271 16 P C -0.201 177.206 177.300 0.178 0.000 1.220 16 P CA 0.094 63.240 63.100 0.077 0.000 0.768 16 P CB 1.354 33.054 31.700 -0.000 0.000 0.848 17 S N 4.272 120.068 115.700 0.159 0.000 2.601 17 S HA 0.403 4.873 4.470 -0.000 0.000 0.312 17 S C -0.242 174.476 174.600 0.197 0.000 1.107 17 S CA -0.886 57.424 58.200 0.184 0.000 1.129 17 S CB -0.520 62.797 63.200 0.195 0.000 0.982 17 S HN 0.420 nan 8.310 nan 0.000 0.469 18 I N 4.775 125.470 120.570 0.208 0.000 2.472 18 I HA 0.609 4.779 4.170 -0.000 0.000 0.290 18 I C -0.549 175.772 176.117 0.340 0.000 1.016 18 I CA -0.320 61.147 61.300 0.278 0.000 1.348 18 I CB 0.883 39.040 38.000 0.262 0.000 1.417 18 I HN 0.767 nan 8.210 nan 0.000 0.521 19 C N 8.095 127.654 119.300 0.432 0.000 2.701 19 C HA 0.484 4.944 4.460 -0.000 0.000 0.336 19 C C -0.561 174.699 174.990 0.451 0.000 1.123 19 C CA -0.713 58.575 59.018 0.450 0.000 1.326 19 C CB 1.293 29.336 27.740 0.505 0.000 1.833 19 C HN 0.967 nan 8.230 nan 0.000 0.473 20 R N 4.222 124.913 120.500 0.319 0.000 2.368 20 R HA 0.732 5.072 4.340 -0.000 0.000 0.302 20 R C -0.628 175.666 176.300 -0.010 0.000 1.002 20 R CA -0.019 56.106 56.100 0.043 0.000 0.929 20 R CB 1.275 31.606 30.300 0.051 0.000 1.073 20 R HN 0.956 nan 8.270 nan 0.000 0.464 21 A N 4.499 127.190 122.820 -0.215 0.000 2.466 21 A HA 0.301 4.621 4.320 -0.000 0.000 0.291 21 A C -0.145 177.194 177.584 -0.409 0.000 1.234 21 A CA -0.414 51.298 52.037 -0.542 0.000 0.752 21 A CB 0.691 19.149 19.000 -0.903 0.000 1.153 21 A HN 1.050 nan 8.150 nan 0.000 0.458 22 D N 1.575 121.806 120.400 -0.282 0.000 4.259 22 D HA -0.276 4.364 4.640 -0.000 0.000 0.150 22 D C 1.198 177.288 176.300 -0.350 0.000 0.731 22 D CA 3.732 57.595 54.000 -0.229 0.000 1.138 22 D CB -0.888 39.797 40.800 -0.192 0.000 0.540 22 D HN 1.060 nan 8.370 nan 0.000 0.507 23 T N -1.724 112.593 114.554 -0.394 0.000 3.174 23 T HA 0.358 4.708 4.350 -0.000 0.000 0.269 23 T C -0.182 174.278 174.700 -0.400 0.000 1.017 23 T CA -0.168 61.615 62.100 -0.528 0.000 0.899 23 T CB 0.207 68.729 68.868 -0.578 0.000 1.077 23 T HN 0.213 nan 8.240 nan 0.000 0.552 24 D N 1.057 121.197 120.400 -0.434 0.000 2.181 24 D HA 0.413 5.053 4.640 -0.000 0.000 0.248 24 D C -1.116 174.750 176.300 -0.723 0.000 1.020 24 D CA -0.256 53.543 54.000 -0.336 0.000 0.891 24 D CB 1.476 42.228 40.800 -0.080 0.000 1.187 24 D HN 0.287 nan 8.370 nan 0.000 0.443 25 Y N 0.567 120.662 120.300 -0.341 0.000 2.446 25 Y HA 0.413 4.963 4.550 -0.000 0.000 0.345 25 Y C -0.560 175.169 175.900 -0.285 0.000 0.984 25 Y CA -0.801 57.197 58.100 -0.170 0.000 1.058 25 Y CB 1.485 39.876 38.460 -0.114 0.000 1.220 25 Y HN 0.245 nan 8.280 nan 0.000 0.455 26 Y N 2.244 122.819 120.300 0.459 0.000 2.545 26 Y HA 0.709 5.258 4.550 -0.000 0.000 0.348 26 Y C -0.706 175.444 175.900 0.417 0.000 1.002 26 Y CA -1.249 57.113 58.100 0.436 0.000 1.039 26 Y CB 2.021 40.650 38.460 0.281 0.000 1.271 26 Y HN 0.336 nan 8.280 nan 0.000 0.467 27 I N 2.118 122.979 120.570 0.485 0.000 2.499 27 I HA 0.639 4.809 4.170 -0.000 0.000 0.288 27 I C -0.746 175.481 176.117 0.183 0.000 1.048 27 I CA -0.965 60.469 61.300 0.224 0.000 1.062 27 I CB 1.817 39.768 38.000 -0.082 0.000 1.238 27 I HN 0.713 nan 8.210 nan 0.000 0.426 28 A N 4.397 127.297 122.820 0.134 0.000 2.301 28 A HA 0.825 5.145 4.320 -0.000 0.000 0.312 28 A C -0.003 177.596 177.584 0.025 0.000 1.182 28 A CA -0.349 51.720 52.037 0.053 0.000 0.826 28 A CB 0.719 19.746 19.000 0.046 0.000 1.134 28 A HN 0.714 nan 8.150 nan 0.000 0.501 29 T N -0.413 114.124 114.554 -0.028 0.000 2.924 29 T HA 0.683 5.033 4.350 -0.000 0.000 0.291 29 T C 0.146 174.785 174.700 -0.102 0.000 1.045 29 T CA -0.220 61.841 62.100 -0.065 0.000 1.015 29 T CB 1.194 69.997 68.868 -0.108 0.000 1.103 29 T HN 1.040 nan 8.240 nan 0.000 0.496 30 S N 0.672 116.321 115.700 -0.085 0.000 2.576 30 S HA 0.413 4.883 4.470 -0.000 0.000 0.276 30 S C 0.990 175.579 174.600 -0.019 0.000 1.339 30 S CA -0.096 58.033 58.200 -0.118 0.000 1.039 30 S CB 0.591 63.671 63.200 -0.199 0.000 0.902 30 S HN 1.058 nan 8.310 nan 0.000 0.516 31 T N -1.878 112.699 114.554 0.039 0.000 2.986 31 T HA 0.325 4.675 4.350 -0.000 0.000 0.264 31 T C 0.496 175.656 174.700 0.767 0.000 0.964 31 T CA -0.179 62.164 62.100 0.406 0.000 0.895 31 T CB -0.786 68.198 68.868 0.194 0.000 1.163 31 T HN 0.555 nan 8.240 nan 0.000 0.517 32 F N 2.683 122.868 119.950 0.392 0.000 2.271 32 F HA -0.347 4.179 4.527 -0.000 0.000 0.306 32 F C 1.830 177.767 175.800 0.229 0.000 1.484 32 F CA 1.922 60.125 58.000 0.338 0.000 1.166 32 F CB -1.176 38.010 39.000 0.309 0.000 3.762 32 F HN 0.314 nan 8.300 nan 0.000 0.149 33 E N 0.588 120.972 120.200 0.308 0.000 2.502 33 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 33 E C -0.030 176.512 176.600 -0.096 0.000 1.062 33 E CA 0.538 56.943 56.400 0.009 0.000 0.867 33 E CB -0.347 29.243 29.700 -0.184 0.000 0.888 33 E HN 0.520 nan 8.360 nan 0.000 0.510 34 W N 1.028 122.419 121.300 0.151 0.000 2.272 34 W HA 0.388 5.048 4.660 -0.000 0.000 0.318 34 W C -0.326 176.245 176.519 0.087 0.000 1.255 34 W CA -0.720 56.672 57.345 0.079 0.000 1.200 34 W CB 0.506 30.058 29.460 0.153 0.000 1.170 34 W HN -0.107 nan 8.180 nan 0.000 0.549 35 F N 6.251 126.275 119.950 0.123 0.000 2.540 35 F HA 0.532 5.059 4.527 -0.000 0.000 0.317 35 F C -2.031 173.729 175.800 -0.067 0.000 1.104 35 F CA -3.136 54.860 58.000 -0.007 0.000 0.913 35 F CB 1.463 40.425 39.000 -0.064 0.000 1.170 35 F HN 0.063 nan 8.300 nan 0.000 0.450 36 P HA 0.279 nan 4.420 nan 0.000 0.276 36 P C -0.564 176.379 177.300 -0.595 0.000 1.244 36 P CA -0.216 62.220 63.100 -1.107 0.000 0.801 36 P CB 1.066 32.343 31.700 -0.704 0.000 1.006 37 G N -0.068 108.354 108.800 -0.631 0.000 2.425 37 G HA2 0.477 4.436 3.960 -0.000 0.000 0.302 37 G HA3 0.477 4.436 3.960 -0.000 0.000 0.302 37 G C -0.640 174.104 174.900 -0.261 0.000 1.159 37 G CA -0.754 44.151 45.100 -0.324 0.000 0.865 37 G HN 0.432 nan 8.290 nan 0.000 0.515 38 V N 0.477 120.287 119.914 -0.174 0.000 3.497 38 V HA -0.189 3.931 4.120 -0.000 0.000 0.484 38 V C 0.166 176.117 176.094 -0.239 0.000 0.682 38 V CA 0.265 62.441 62.300 -0.207 0.000 2.014 38 V CB -1.355 30.287 31.823 -0.301 0.000 2.451 38 V HN 0.939 nan 8.190 nan 0.000 0.502 39 Q N 4.323 123.981 119.800 -0.236 0.000 2.314 39 Q HA 0.627 4.967 4.340 -0.000 0.000 0.258 39 Q C -0.147 175.631 176.000 -0.371 0.000 0.954 39 Q CA -0.144 55.381 55.803 -0.463 0.000 0.890 39 Q CB 2.069 30.617 28.738 -0.316 0.000 1.210 39 Q HN 0.736 nan 8.270 nan 0.000 0.410 40 I N 2.808 123.084 120.570 -0.490 0.000 2.418 40 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 40 I C -0.754 175.206 176.117 -0.261 0.000 1.008 40 I CA -0.686 60.479 61.300 -0.225 0.000 1.104 40 I CB 1.312 39.203 38.000 -0.181 0.000 1.264 40 I HN 0.582 nan 8.210 nan 0.000 0.438 41 H N 3.783 122.868 119.070 0.024 0.000 2.573 41 H HA 0.505 5.060 4.556 -0.000 0.000 0.351 41 H C -0.700 174.822 175.328 0.324 0.000 1.163 41 H CA -0.484 55.625 56.048 0.102 0.000 1.205 41 H CB 1.512 31.367 29.762 0.155 0.000 1.605 41 H HN 0.482 nan 8.280 nan 0.000 0.525 42 H N 0.475 119.645 119.070 0.166 0.000 2.679 42 H HA 0.635 5.191 4.556 -0.000 0.000 0.367 42 H C -1.188 174.050 175.328 -0.150 0.000 1.162 42 H CA -0.596 55.398 56.048 -0.091 0.000 1.181 42 H CB 2.055 31.598 29.762 -0.365 0.000 1.693 42 H HN 0.558 nan 8.280 nan 0.000 0.538 43 S N 2.002 116.989 115.700 -1.189 0.000 2.550 43 S HA 0.262 4.732 4.470 -0.000 0.000 0.270 43 S C -0.015 174.143 174.600 -0.737 0.000 1.145 43 S CA -0.755 56.819 58.200 -1.043 0.000 0.852 43 S CB 1.599 63.597 63.200 -2.003 0.000 1.119 43 S HN 0.707 nan 8.310 nan 0.000 0.465 44 K N 1.532 121.755 120.400 -0.295 0.000 2.284 44 K HA 0.133 4.453 4.320 -0.000 0.000 0.198 44 K C 0.453 176.974 176.600 -0.132 0.000 1.048 44 K CA 1.077 57.304 56.287 -0.101 0.000 0.987 44 K CB -0.070 32.402 32.500 -0.046 0.000 0.800 44 K HN 0.794 nan 8.250 nan 0.000 0.486 45 D N -0.760 119.450 120.400 -0.318 0.000 2.500 45 D HA 0.092 4.732 4.640 -0.000 0.000 0.217 45 D C 0.908 176.962 176.300 -0.409 0.000 1.159 45 D CA -0.203 53.609 54.000 -0.313 0.000 0.828 45 D CB 0.071 40.715 40.800 -0.259 0.000 1.039 45 D HN 0.019 nan 8.370 nan 0.000 0.512 46 L N -0.830 120.067 121.223 -0.544 0.000 5.174 46 L HA -0.283 4.057 4.340 -0.000 0.000 0.420 46 L C 1.042 177.898 176.870 -0.022 0.000 0.973 46 L CA 0.695 55.345 54.840 -0.316 0.000 1.381 46 L CB -1.541 40.274 42.059 -0.408 0.000 1.819 46 L HN 0.103 nan 8.230 nan 0.000 0.645 47 V N -1.557 118.251 119.914 -0.178 0.000 2.581 47 V HA 0.151 4.270 4.120 -0.000 0.000 0.240 47 V C 1.057 177.175 176.094 0.040 0.000 1.054 47 V CA 1.292 63.583 62.300 -0.015 0.000 1.076 47 V CB 0.085 31.860 31.823 -0.081 0.000 0.748 47 V HN 0.323 nan 8.190 nan 0.000 0.474 48 N N -0.495 118.103 118.700 -0.169 0.000 2.372 48 N HA 0.345 5.085 4.740 -0.000 0.000 0.291 48 N C -1.692 173.820 175.510 0.003 0.000 1.024 48 N CA -0.241 52.806 53.050 -0.005 0.000 0.873 48 N CB 1.833 40.230 38.487 -0.150 0.000 1.206 48 N HN 0.254 nan 8.380 nan 0.000 0.486 49 W N 0.460 121.967 121.300 0.344 0.000 2.844 49 W HA 0.358 5.018 4.660 -0.000 0.000 0.340 49 W C 0.132 176.798 176.519 0.245 0.000 1.093 49 W CA -0.560 56.936 57.345 0.251 0.000 1.212 49 W CB 1.048 30.553 29.460 0.076 0.000 1.422 49 W HN 0.530 nan 8.180 nan 0.000 0.515 50 H N 0.017 119.078 119.070 -0.014 0.000 2.806 50 H HA 0.660 5.216 4.556 -0.000 0.000 0.367 50 H C -1.439 173.884 175.328 -0.008 0.000 1.136 50 H CA -1.541 54.459 56.048 -0.081 0.000 1.178 50 H CB 1.645 31.153 29.762 -0.424 0.000 1.718 50 H HN 0.365 nan 8.280 nan 0.000 0.540 51 L N 3.988 125.172 121.223 -0.065 0.000 2.418 51 L HA 0.108 4.448 4.340 -0.000 0.000 0.274 51 L C 0.508 177.141 176.870 -0.394 0.000 1.135 51 L CA 0.210 54.822 54.840 -0.380 0.000 0.870 51 L CB 0.802 42.683 42.059 -0.296 0.000 1.154 51 L HN 0.811 nan 8.230 nan 0.000 0.462 52 V N 2.139 121.787 119.914 -0.444 0.000 3.562 52 V HA 0.810 4.930 4.120 -0.000 0.000 0.270 52 V C 0.442 176.378 176.094 -0.263 0.000 1.418 52 V CA 0.469 62.552 62.300 -0.362 0.000 1.033 52 V CB -0.306 31.264 31.823 -0.421 0.000 0.820 52 V HN 0.920 nan 8.190 nan 0.000 0.441 53 A N -0.288 122.325 122.820 -0.345 0.000 2.612 53 A HA 0.853 5.173 4.320 -0.000 0.000 0.293 53 A C -1.629 175.635 177.584 -0.534 0.000 1.075 53 A CA -0.512 51.361 52.037 -0.275 0.000 0.680 53 A CB 1.123 20.019 19.000 -0.172 0.000 1.279 53 A HN 0.567 nan 8.150 nan 0.000 0.411 54 H N 1.170 120.119 119.070 -0.202 0.000 2.974 54 H HA 0.367 4.923 4.556 -0.000 0.000 0.285 54 H C -2.373 172.755 175.328 -0.334 0.000 1.227 54 H CA -1.213 54.666 56.048 -0.281 0.000 1.569 54 H CB 1.463 31.063 29.762 -0.271 0.000 1.648 54 H HN 0.379 nan 8.280 nan 0.000 0.521 55 P HA -0.135 nan 4.420 nan 0.000 0.216 55 P C 0.028 177.011 177.300 -0.528 0.000 1.150 55 P CA 1.119 63.816 63.100 -0.671 0.000 0.837 55 P CB 0.468 31.196 31.700 -1.620 0.000 0.786 56 L N 0.798 121.688 121.223 -0.555 0.000 2.422 56 L HA 0.207 4.547 4.340 -0.000 0.000 0.256 56 L C 0.605 177.137 176.870 -0.564 0.000 1.202 56 L CA -0.197 54.313 54.840 -0.549 0.000 1.119 56 L CB -0.512 41.142 42.059 -0.675 0.000 1.383 56 L HN 0.072 nan 8.230 nan 0.000 0.411 57 N N 2.054 120.560 118.700 -0.323 0.000 2.291 57 N HA 0.090 4.829 4.740 -0.000 0.000 0.244 57 N C -0.032 175.569 175.510 0.151 0.000 1.216 57 N CA -0.607 52.298 53.050 -0.242 0.000 0.879 57 N CB 0.598 39.005 38.487 -0.134 0.000 1.167 57 N HN 0.552 nan 8.380 nan 0.000 0.515 58 R N -2.776 117.835 120.500 0.185 0.000 2.739 58 R HA 0.507 4.847 4.340 -0.000 0.000 0.271 58 R C -0.381 176.024 176.300 0.176 0.000 1.010 58 R CA -0.726 55.493 56.100 0.199 0.000 0.897 58 R CB 0.199 30.550 30.300 0.086 0.000 1.236 58 R HN -0.243 nan 8.270 nan 0.000 0.466 59 T N 0.449 115.059 114.554 0.092 0.000 2.759 59 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 59 T C 1.710 176.419 174.700 0.015 0.000 1.042 59 T CA 2.275 64.396 62.100 0.035 0.000 1.140 59 T CB -0.309 68.546 68.868 -0.022 0.000 0.864 59 T HN 0.741 nan 8.240 nan 0.000 0.455 60 S N 1.093 116.801 115.700 0.012 0.000 2.442 60 S HA 0.043 4.513 4.470 -0.000 0.000 0.236 60 S C 1.926 176.512 174.600 -0.023 0.000 1.007 60 S CA 0.723 58.919 58.200 -0.005 0.000 0.965 60 S CB -0.505 62.699 63.200 0.007 0.000 0.773 60 S HN 0.410 nan 8.310 nan 0.000 0.504 61 L N -0.580 120.634 121.223 -0.015 0.000 2.253 61 L HA 0.429 4.769 4.340 -0.000 0.000 0.205 61 L C 0.112 176.940 176.870 -0.069 0.000 1.078 61 L CA 0.300 55.113 54.840 -0.045 0.000 0.805 61 L CB 0.266 42.257 42.059 -0.113 0.000 0.963 61 L HN 0.297 nan 8.230 nan 0.000 0.459 62 L N 0.018 121.235 121.223 -0.010 0.000 2.541 62 L HA 0.405 4.745 4.340 -0.000 0.000 0.266 62 L C -1.652 175.287 176.870 0.115 0.000 0.966 62 L CA -0.319 54.548 54.840 0.044 0.000 0.871 62 L CB 1.380 43.439 42.059 0.001 0.000 1.232 62 L HN -0.172 nan 8.230 nan 0.000 0.408 63 D N 5.447 125.876 120.400 0.049 0.000 2.446 63 D HA 0.382 5.022 4.640 -0.000 0.000 0.251 63 D C -0.071 176.232 176.300 0.006 0.000 1.137 63 D CA -0.135 53.870 54.000 0.009 0.000 0.890 63 D CB 0.888 41.678 40.800 -0.016 0.000 1.071 63 D HN 0.635 nan 8.370 nan 0.000 0.528 64 M N 2.135 121.727 119.600 -0.013 0.000 2.484 64 M HA 0.140 4.619 4.480 -0.000 0.000 0.307 64 M C 0.644 176.860 176.300 -0.139 0.000 1.149 64 M CA -0.426 54.854 55.300 -0.033 0.000 0.972 64 M CB 0.445 33.062 32.600 0.028 0.000 1.400 64 M HN 0.102 nan 8.290 nan 0.000 0.508 65 K N 1.234 121.532 120.400 -0.170 0.000 2.447 65 K HA 0.190 4.510 4.320 -0.000 0.000 0.281 65 K C 1.070 177.397 176.600 -0.454 0.000 1.031 65 K CA 1.062 57.180 56.287 -0.282 0.000 1.019 65 K CB 0.298 32.709 32.500 -0.149 0.000 0.918 65 K HN 0.480 nan 8.250 nan 0.000 0.476 66 G N 2.706 110.982 108.800 -0.873 0.000 2.179 66 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 66 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 66 G C -0.154 174.518 174.900 -0.380 0.000 0.977 66 G CA 0.124 44.633 45.100 -0.985 0.000 0.641 66 G HN 0.694 nan 8.290 nan 0.000 0.533 67 N N 2.138 120.687 118.700 -0.251 0.000 2.441 67 N HA 0.419 5.159 4.740 -0.000 0.000 0.251 67 N C -1.752 173.717 175.510 -0.069 0.000 1.242 67 N CA -0.805 52.184 53.050 -0.102 0.000 0.898 67 N CB 0.777 39.240 38.487 -0.040 0.000 1.100 67 N HN 0.229 nan 8.380 nan 0.000 0.443 68 P HA 0.037 nan 4.420 nan 0.000 0.272 68 P C -0.614 176.718 177.300 0.054 0.000 1.230 68 P CA -0.247 62.870 63.100 0.029 0.000 0.788 68 P CB 0.496 32.232 31.700 0.059 0.000 0.949 69 N N 0.529 119.257 118.700 0.048 0.000 2.412 69 N HA -0.037 4.703 4.740 -0.000 0.000 0.254 69 N C 0.638 176.206 175.510 0.097 0.000 1.232 69 N CA 0.635 53.713 53.050 0.047 0.000 0.880 69 N CB -0.511 38.004 38.487 0.046 0.000 1.076 69 N HN 0.359 nan 8.380 nan 0.000 0.458 70 S N -1.420 114.354 115.700 0.123 0.000 3.380 70 S HA -0.150 4.320 4.470 -0.000 0.000 0.300 70 S C 0.883 175.893 174.600 0.683 0.000 1.255 70 S CA 1.032 59.373 58.200 0.235 0.000 0.963 70 S CB -1.314 61.809 63.200 -0.130 0.000 1.106 70 S HN 0.908 nan 8.310 nan 0.000 0.629 71 G N -0.012 109.100 108.800 0.520 0.000 2.630 71 G HA2 0.692 4.652 3.960 -0.000 0.000 0.223 71 G HA3 0.692 4.652 3.960 -0.000 0.000 0.223 71 G C 0.918 176.111 174.900 0.488 0.000 1.434 71 G CA 0.287 45.693 45.100 0.509 0.000 1.057 71 G HN 1.475 nan 8.290 nan 0.000 0.570 72 G N -0.685 108.260 108.800 0.242 0.000 2.574 72 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.286 72 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.286 72 G C 0.136 175.154 174.900 0.197 0.000 1.212 72 G CA 0.198 45.411 45.100 0.188 0.000 0.979 72 G HN 0.835 nan 8.290 nan 0.000 0.557 73 I N 1.387 122.021 120.570 0.106 0.000 2.406 73 I HA 0.265 4.435 4.170 -0.000 0.000 0.293 73 I C 0.568 176.495 176.117 -0.317 0.000 1.101 73 I CA -0.534 60.758 61.300 -0.012 0.000 1.334 73 I CB -0.597 37.370 38.000 -0.054 0.000 1.421 73 I HN 0.406 nan 8.210 nan 0.000 0.513 74 W N 4.450 125.461 121.300 -0.480 0.000 1.940 74 W HA 0.514 5.173 4.660 -0.000 0.000 0.516 74 W C 0.691 177.007 176.519 -0.339 0.000 2.058 74 W CA -0.801 56.185 57.345 -0.598 0.000 2.332 74 W CB -0.185 29.107 29.460 -0.280 0.000 1.870 74 W HN 0.513 nan 8.180 nan 0.000 0.766 75 A N 3.942 126.790 122.820 0.047 0.000 2.580 75 A HA 0.165 4.485 4.320 -0.000 0.000 0.244 75 A C -1.990 175.689 177.584 0.158 0.000 1.045 75 A CA -0.281 51.783 52.037 0.045 0.000 0.761 75 A CB -1.315 17.746 19.000 0.101 0.000 0.962 75 A HN 0.210 nan 8.150 nan 0.000 0.512 76 P HA 0.525 nan 4.420 nan 0.000 0.285 76 P C -1.252 176.186 177.300 0.230 0.000 1.285 76 P CA -0.460 62.738 63.100 0.164 0.000 0.854 76 P CB 1.491 33.234 31.700 0.072 0.000 1.180 77 D N -0.055 120.487 120.400 0.237 0.000 2.686 77 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 77 D C -1.657 174.803 176.300 0.267 0.000 1.260 77 D CA -0.402 53.757 54.000 0.265 0.000 0.910 77 D CB 0.596 41.573 40.800 0.294 0.000 1.323 77 D HN 0.054 nan 8.370 nan 0.000 0.561 78 L N 3.815 125.203 121.223 0.275 0.000 2.325 78 L HA 0.729 5.068 4.340 -0.000 0.000 0.281 78 L C -0.845 176.279 176.870 0.422 0.000 1.004 78 L CA -0.154 54.898 54.840 0.354 0.000 0.823 78 L CB 1.353 43.593 42.059 0.301 0.000 1.236 78 L HN 0.501 nan 8.230 nan 0.000 0.415 79 S N 3.535 119.555 115.700 0.535 0.000 2.667 79 S HA 0.708 5.178 4.470 -0.000 0.000 0.292 79 S C -1.269 173.700 174.600 0.616 0.000 1.126 79 S CA -0.677 57.840 58.200 0.529 0.000 0.881 79 S CB 1.664 65.161 63.200 0.495 0.000 1.132 79 S HN 0.557 nan 8.310 nan 0.000 0.492 80 Y N 0.491 120.945 120.300 0.257 0.000 2.354 80 Y HA 0.676 5.226 4.550 -0.000 0.000 0.330 80 Y C -1.119 174.790 175.900 0.015 0.000 1.011 80 Y CA -0.285 57.836 58.100 0.035 0.000 1.099 80 Y CB 1.465 39.783 38.460 -0.236 0.000 1.179 80 Y HN 1.125 nan 8.280 nan 0.000 0.442 81 H N 4.123 122.857 119.070 -0.560 0.000 3.112 81 H HA 0.284 4.840 4.556 -0.000 0.000 0.347 81 H C -0.977 174.188 175.328 -0.271 0.000 1.188 81 H CA -0.437 55.292 56.048 -0.532 0.000 1.240 81 H CB 1.231 30.336 29.762 -1.096 0.000 1.920 81 H HN 0.722 nan 8.280 nan 0.000 0.535 82 D N 3.480 123.584 120.400 -0.493 0.000 2.772 82 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 82 D C 1.040 177.189 176.300 -0.251 0.000 1.143 82 D CA 1.736 55.608 54.000 -0.213 0.000 0.700 82 D CB -1.396 39.469 40.800 0.109 0.000 1.076 82 D HN 1.166 nan 8.370 nan 0.000 0.430 83 G N 0.059 108.570 108.800 -0.482 0.000 2.162 83 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.260 83 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.260 83 G C 0.266 174.915 174.900 -0.418 0.000 0.976 83 G CA 1.322 46.190 45.100 -0.386 0.000 0.655 83 G HN 0.821 nan 8.290 nan 0.000 0.533 84 K N -1.331 118.697 120.400 -0.619 0.000 2.495 84 K HA 0.780 5.099 4.320 -0.000 0.000 0.268 84 K C -0.958 175.326 176.600 -0.527 0.000 1.008 84 K CA -1.384 54.614 56.287 -0.482 0.000 0.882 84 K CB 1.167 33.388 32.500 -0.464 0.000 1.443 84 K HN -0.019 nan 8.250 nan 0.000 0.447 85 F N 0.469 120.307 119.950 -0.185 0.000 2.379 85 F HA 0.420 4.947 4.527 -0.000 0.000 0.332 85 F C -0.653 175.120 175.800 -0.045 0.000 1.096 85 F CA -0.017 58.028 58.000 0.076 0.000 1.105 85 F CB 0.931 39.963 39.000 0.052 0.000 1.189 85 F HN 0.377 nan 8.300 nan 0.000 0.515 86 W N 4.770 126.358 121.300 0.479 0.000 2.600 86 W HA 0.614 5.274 4.660 -0.000 0.000 0.325 86 W C -1.466 175.331 176.519 0.464 0.000 1.034 86 W CA -0.755 56.851 57.345 0.435 0.000 1.226 86 W CB 1.425 31.104 29.460 0.365 0.000 1.379 86 W HN 0.135 nan 8.180 nan 0.000 0.466 87 L N 5.640 127.230 121.223 0.611 0.000 2.349 87 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 87 L C -1.100 175.973 176.870 0.338 0.000 0.996 87 L CA -0.835 54.220 54.840 0.358 0.000 0.825 87 L CB 0.575 42.628 42.059 -0.010 0.000 1.243 87 L HN 0.216 nan 8.230 nan 0.000 0.412 88 I N 6.281 127.021 120.570 0.284 0.000 2.359 88 I HA 0.380 4.550 4.170 -0.000 0.000 0.294 88 I C -0.407 175.869 176.117 0.264 0.000 0.987 88 I CA -0.405 61.018 61.300 0.206 0.000 1.225 88 I CB 0.922 39.007 38.000 0.143 0.000 1.366 88 I HN 0.701 nan 8.210 nan 0.000 0.466 89 Y N 2.582 122.949 120.300 0.112 0.000 2.609 89 Y HA 0.778 5.328 4.550 -0.000 0.000 0.342 89 Y C -0.769 175.218 175.900 0.145 0.000 1.058 89 Y CA -1.143 57.018 58.100 0.100 0.000 1.055 89 Y CB 1.371 39.854 38.460 0.039 0.000 1.292 89 Y HN 0.379 nan 8.280 nan 0.000 0.476 90 T N 2.095 116.805 114.554 0.259 0.000 2.841 90 T HA 0.243 4.593 4.350 -0.000 0.000 0.285 90 T C -1.809 172.997 174.700 0.176 0.000 0.991 90 T CA -0.541 61.631 62.100 0.121 0.000 0.966 90 T CB 1.132 70.042 68.868 0.071 0.000 0.962 90 T HN 0.666 nan 8.240 nan 0.000 0.438 91 D N 3.124 123.639 120.400 0.192 0.000 2.412 91 D HA 0.331 4.971 4.640 -0.000 0.000 0.224 91 D C -0.449 175.832 176.300 -0.032 0.000 1.093 91 D CA -0.445 53.657 54.000 0.169 0.000 0.850 91 D CB 0.845 41.844 40.800 0.332 0.000 1.046 91 D HN 0.163 nan 8.370 nan 0.000 0.507 92 V N 5.931 125.735 119.914 -0.184 0.000 2.432 92 V HA 0.179 4.298 4.120 -0.000 0.000 0.271 92 V C 1.314 177.314 176.094 -0.156 0.000 1.046 92 V CA -0.326 61.748 62.300 -0.377 0.000 0.945 92 V CB 1.479 32.756 31.823 -0.910 0.000 0.992 92 V HN 0.437 nan 8.190 nan 0.000 0.471 93 K N 3.150 123.454 120.400 -0.159 0.000 2.348 93 K HA 0.278 4.597 4.320 -0.000 0.000 0.194 93 K C -0.093 176.468 176.600 -0.066 0.000 1.052 93 K CA 0.539 56.784 56.287 -0.070 0.000 1.004 93 K CB 1.033 33.507 32.500 -0.043 0.000 0.873 93 K HN 0.451 nan 8.250 nan 0.000 0.523 94 V N 2.033 121.877 119.914 -0.116 0.000 2.525 94 V HA 0.159 4.279 4.120 -0.000 0.000 0.299 94 V C 0.519 176.577 176.094 -0.060 0.000 1.034 94 V CA -0.471 61.790 62.300 -0.066 0.000 0.863 94 V CB 1.732 33.510 31.823 -0.075 0.000 0.999 94 V HN 0.261 nan 8.190 nan 0.000 0.423 95 T N -1.233 113.353 114.554 0.053 0.000 3.044 95 T HA 0.309 4.659 4.350 -0.000 0.000 0.260 95 T C 0.017 174.836 174.700 0.198 0.000 1.019 95 T CA -0.006 62.199 62.100 0.175 0.000 0.921 95 T CB 0.259 69.285 68.868 0.264 0.000 1.053 95 T HN 0.532 nan 8.240 nan 0.000 0.533 96 D N -0.893 119.591 120.400 0.140 0.000 2.599 96 D HA 0.587 5.227 4.640 -0.000 0.000 0.252 96 D C 0.290 176.687 176.300 0.163 0.000 1.232 96 D CA 0.948 55.053 54.000 0.174 0.000 0.819 96 D CB 1.637 42.522 40.800 0.142 0.000 1.401 96 D HN 0.429 nan 8.370 nan 0.000 0.429 97 G N 0.513 109.425 108.800 0.187 0.000 2.548 97 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.208 97 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.208 97 G C 1.042 176.062 174.900 0.200 0.000 1.308 97 G CA 0.344 45.544 45.100 0.168 0.000 0.924 97 G HN 0.722 nan 8.290 nan 0.000 0.540 98 M N -1.864 117.801 119.600 0.108 0.000 2.492 98 M HA 0.325 4.804 4.480 -0.000 0.000 0.262 98 M C 0.631 176.972 176.300 0.068 0.000 1.090 98 M CA 0.622 55.905 55.300 -0.029 0.000 1.110 98 M CB 0.176 32.545 32.600 -0.384 0.000 1.407 98 M HN 0.394 nan 8.290 nan 0.000 0.470 99 W N 1.462 122.852 121.300 0.149 0.000 2.655 99 W HA 0.482 5.142 4.660 -0.000 0.000 0.358 99 W C -0.300 175.910 176.519 -0.515 0.000 1.100 99 W CA -0.732 56.542 57.345 -0.118 0.000 1.195 99 W CB 1.509 30.883 29.460 -0.143 0.000 1.403 99 W HN -0.120 nan 8.180 nan 0.000 0.589 100 K N 1.414 121.351 120.400 -0.771 0.000 3.253 100 K HA 0.169 4.489 4.320 -0.000 0.000 0.174 100 K C -1.153 175.117 176.600 -0.551 0.000 1.071 100 K CA -0.185 55.654 56.287 -0.747 0.000 0.836 100 K CB -0.302 31.500 32.500 -1.162 0.000 0.922 100 K HN 0.189 nan 8.250 nan 0.000 0.565 101 D N 1.042 121.218 120.400 -0.374 0.000 2.586 101 D HA -0.025 4.615 4.640 -0.000 0.000 0.234 101 D C 0.085 176.109 176.300 -0.460 0.000 1.132 101 D CA 0.908 54.673 54.000 -0.391 0.000 0.860 101 D CB 0.210 40.826 40.800 -0.307 0.000 1.159 101 D HN 0.522 nan 8.370 nan 0.000 0.490 102 C N 1.476 120.416 119.300 -0.601 0.000 3.321 102 C HA 0.633 5.093 4.460 -0.000 0.000 0.329 102 C C -1.501 172.968 174.990 -0.869 0.000 1.394 102 C CA -0.933 57.726 59.018 -0.599 0.000 1.291 102 C CB 1.814 29.285 27.740 -0.448 0.000 1.606 102 C HN 0.647 nan 8.230 nan 0.000 0.463 103 H N 1.483 120.426 119.070 -0.211 0.000 2.782 103 H HA 0.525 5.081 4.556 -0.000 0.000 0.347 103 H C -1.072 173.927 175.328 -0.548 0.000 1.038 103 H CA -0.295 55.532 56.048 -0.369 0.000 1.255 103 H CB 1.864 31.439 29.762 -0.310 0.000 1.623 103 H HN 0.673 nan 8.280 nan 0.000 0.525 104 N N 2.375 120.758 118.700 -0.529 0.000 2.456 104 N HA 0.319 5.059 4.740 -0.000 0.000 0.296 104 N C -0.830 174.201 175.510 -0.798 0.000 1.102 104 N CA -0.208 52.546 53.050 -0.493 0.000 0.924 104 N CB 1.652 39.993 38.487 -0.244 0.000 1.186 104 N HN 0.450 nan 8.380 nan 0.000 0.492 105 Y N -0.149 119.894 120.300 -0.429 0.000 2.562 105 Y HA 0.480 5.030 4.550 -0.000 0.000 0.345 105 Y C -0.590 175.071 175.900 -0.398 0.000 1.045 105 Y CA -1.111 56.696 58.100 -0.489 0.000 1.028 105 Y CB 1.608 39.540 38.460 -0.879 0.000 1.297 105 Y HN 0.286 nan 8.280 nan 0.000 0.463 106 L N 1.563 122.792 121.223 0.011 0.000 2.365 106 L HA 0.888 5.228 4.340 -0.000 0.000 0.273 106 L C -0.593 176.422 176.870 0.242 0.000 1.000 106 L CA -0.039 54.867 54.840 0.111 0.000 0.819 106 L CB 1.998 44.062 42.059 0.008 0.000 1.284 106 L HN 0.706 nan 8.230 nan 0.000 0.418 107 T N 2.350 117.114 114.554 0.351 0.000 2.903 107 T HA 0.858 5.208 4.350 -0.000 0.000 0.299 107 T C -0.762 174.228 174.700 0.483 0.000 1.093 107 T CA 0.253 62.585 62.100 0.387 0.000 1.002 107 T CB 1.320 70.440 68.868 0.421 0.000 1.127 107 T HN 0.984 nan 8.240 nan 0.000 0.488 108 T N -0.223 114.521 114.554 0.317 0.000 2.901 108 T HA 0.782 5.132 4.350 -0.000 0.000 0.293 108 T C -0.765 173.743 174.700 -0.321 0.000 1.084 108 T CA -0.798 61.294 62.100 -0.012 0.000 1.008 108 T CB 1.353 69.949 68.868 -0.453 0.000 1.170 108 T HN 0.928 nan 8.240 nan 0.000 0.509 109 C N 0.461 119.310 119.300 -0.751 0.000 3.241 109 C HA 0.441 4.901 4.460 -0.000 0.000 0.348 109 C C 0.971 175.644 174.990 -0.528 0.000 1.180 109 C CA -0.431 58.056 59.018 -0.886 0.000 1.273 109 C CB 1.173 27.775 27.740 -1.896 0.000 1.620 109 C HN 1.122 nan 8.230 nan 0.000 0.510 110 E N 1.170 121.169 120.200 -0.334 0.000 2.358 110 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 110 E C 0.536 177.168 176.600 0.054 0.000 1.010 110 E CA 0.902 57.230 56.400 -0.119 0.000 0.856 110 E CB 0.237 29.869 29.700 -0.113 0.000 0.795 110 E HN 0.734 nan 8.360 nan 0.000 0.504 111 S N -0.932 114.682 115.700 -0.142 0.000 2.569 111 S HA 0.228 4.698 4.470 -0.000 0.000 0.280 111 S C 0.804 175.110 174.600 -0.490 0.000 1.111 111 S CA -0.621 57.481 58.200 -0.164 0.000 0.887 111 S CB 1.846 64.965 63.200 -0.134 0.000 1.095 111 S HN -0.030 nan 8.310 nan 0.000 0.476 112 V N -1.092 118.424 119.914 -0.663 0.000 2.626 112 V HA -0.012 4.108 4.120 -0.000 0.000 0.252 112 V C 1.283 177.363 176.094 -0.023 0.000 1.067 112 V CA 1.889 63.919 62.300 -0.450 0.000 1.081 112 V CB -1.047 30.345 31.823 -0.719 0.000 0.686 112 V HN 0.965 nan 8.190 nan 0.000 0.468 113 D N 0.478 120.804 120.400 -0.122 0.000 2.342 113 D HA 0.244 4.884 4.640 -0.000 0.000 0.221 113 D C 1.009 177.290 176.300 -0.032 0.000 1.101 113 D CA 0.566 54.544 54.000 -0.038 0.000 0.837 113 D CB 0.067 40.818 40.800 -0.082 0.000 0.938 113 D HN 0.526 nan 8.370 nan 0.000 0.508 114 G N 0.004 108.735 108.800 -0.116 0.000 2.509 114 G HA2 0.386 4.346 3.960 -0.000 0.000 0.269 114 G HA3 0.386 4.346 3.960 -0.000 0.000 0.269 114 G C -0.404 174.465 174.900 -0.051 0.000 1.416 114 G CA -0.596 44.423 45.100 -0.134 0.000 1.052 114 G HN 0.073 nan 8.290 nan 0.000 0.542 115 V N 0.643 120.514 119.914 -0.071 0.000 2.353 115 V HA 0.180 4.300 4.120 -0.000 0.000 0.264 115 V C -0.577 175.520 176.094 0.005 0.000 1.049 115 V CA -0.601 61.714 62.300 0.025 0.000 0.896 115 V CB -0.007 31.820 31.823 0.007 0.000 1.025 115 V HN 0.487 nan 8.190 nan 0.000 0.475 116 W N 3.165 124.429 121.300 -0.059 0.000 2.150 116 W HA 0.377 5.037 4.660 -0.000 0.000 0.341 116 W C 1.223 177.723 176.519 -0.031 0.000 1.276 116 W CA -0.006 57.308 57.345 -0.051 0.000 1.238 116 W CB 0.526 29.950 29.460 -0.060 0.000 1.128 116 W HN 0.684 nan 8.180 nan 0.000 0.581 117 S N 1.445 117.253 115.700 0.179 0.000 2.576 117 S HA 0.047 4.516 4.470 -0.000 0.000 0.272 117 S C -0.007 174.678 174.600 0.141 0.000 1.352 117 S CA -0.866 57.399 58.200 0.108 0.000 1.021 117 S CB 0.542 63.781 63.200 0.064 0.000 0.887 117 S HN 0.403 nan 8.310 nan 0.000 0.542 118 D N 2.869 123.327 120.400 0.097 0.000 2.449 118 D HA 0.229 4.869 4.640 -0.000 0.000 0.236 118 D C -2.050 174.324 176.300 0.125 0.000 1.149 118 D CA -0.766 53.289 54.000 0.093 0.000 0.878 118 D CB 0.111 40.950 40.800 0.064 0.000 1.198 118 D HN 0.446 nan 8.370 nan 0.000 0.446 119 P HA 0.150 nan 4.420 nan 0.000 0.276 119 P C -0.344 177.058 177.300 0.170 0.000 1.230 119 P CA -0.447 62.751 63.100 0.164 0.000 0.776 119 P CB 0.717 32.463 31.700 0.075 0.000 0.888 120 I N 2.564 123.248 120.570 0.191 0.000 2.365 120 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 120 I C 0.962 177.194 176.117 0.191 0.000 1.004 120 I CA -0.110 61.303 61.300 0.188 0.000 1.311 120 I CB 0.162 38.291 38.000 0.215 0.000 1.401 120 I HN 0.213 nan 8.210 nan 0.000 0.491 121 T N 7.585 122.241 114.554 0.170 0.000 2.834 121 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 121 T C 1.136 175.841 174.700 0.008 0.000 0.966 121 T CA -0.007 62.142 62.100 0.082 0.000 1.141 121 T CB 0.832 69.743 68.868 0.071 0.000 0.905 121 T HN 0.336 nan 8.240 nan 0.000 0.535 122 L N 2.647 123.798 121.223 -0.120 0.000 2.615 122 L HA 0.491 4.831 4.340 -0.000 0.000 0.206 122 L C 0.872 177.692 176.870 -0.084 0.000 1.581 122 L CA -0.857 53.940 54.840 -0.071 0.000 3.015 122 L CB 0.014 42.003 42.059 -0.118 0.000 2.814 122 L HN 0.588 nan 8.230 nan 0.000 0.914 123 N N -0.937 117.696 118.700 -0.112 0.000 3.091 123 N HA 0.420 5.160 4.740 -0.000 0.000 0.329 123 N C -0.195 175.231 175.510 -0.140 0.000 1.430 123 N CA -0.102 52.897 53.050 -0.085 0.000 0.755 123 N CB 1.173 39.639 38.487 -0.036 0.000 1.626 123 N HN 0.347 nan 8.380 nan 0.000 0.614 124 G N -1.838 106.878 108.800 -0.140 0.000 4.385 124 G HA2 0.067 4.027 3.960 -0.000 0.000 0.283 124 G HA3 0.067 4.027 3.960 -0.000 0.000 0.283 124 G C 0.383 175.135 174.900 -0.248 0.000 1.020 124 G CA 0.280 45.245 45.100 -0.226 0.000 0.790 124 G HN 0.647 nan 8.290 nan 0.000 0.420 125 S N -0.411 115.158 115.700 -0.218 0.000 2.547 125 S HA 0.476 4.945 4.470 -0.000 0.000 0.235 125 S C 1.121 175.491 174.600 -0.383 0.000 0.980 125 S CA 0.666 58.656 58.200 -0.350 0.000 0.941 125 S CB 0.375 63.380 63.200 -0.325 0.000 0.763 125 S HN 1.241 nan 8.310 nan 0.000 0.532 126 G N 0.214 108.841 108.800 -0.288 0.000 2.356 126 G HA2 0.441 4.401 3.960 -0.000 0.000 0.294 126 G HA3 0.441 4.401 3.960 -0.000 0.000 0.294 126 G C -0.683 174.042 174.900 -0.292 0.000 1.423 126 G CA -0.719 44.158 45.100 -0.371 0.000 0.806 126 G HN 0.292 nan 8.290 nan 0.000 0.527 127 F N -1.175 118.720 119.950 -0.093 0.000 2.213 127 F HA 0.712 5.239 4.527 -0.000 0.000 0.297 127 F C 0.663 176.532 175.800 0.115 0.000 1.094 127 F CA -0.197 57.782 58.000 -0.035 0.000 1.121 127 F CB 0.055 39.016 39.000 -0.065 0.000 1.622 127 F HN 0.406 nan 8.300 nan 0.000 0.521 128 D N -0.656 120.056 120.400 0.519 0.000 2.723 128 D HA -0.137 4.503 4.640 -0.000 0.000 0.236 128 D C -0.215 176.224 176.300 0.230 0.000 1.138 128 D CA 0.837 55.087 54.000 0.417 0.000 0.676 128 D CB -1.543 39.545 40.800 0.479 0.000 1.069 128 D HN 0.922 nan 8.370 nan 0.000 0.430 129 A N 0.014 122.943 122.820 0.182 0.000 2.425 129 A HA 0.565 4.885 4.320 -0.000 0.000 0.249 129 A C 0.664 178.353 177.584 0.175 0.000 1.084 129 A CA 0.430 52.540 52.037 0.123 0.000 0.781 129 A CB 1.071 20.103 19.000 0.053 0.000 1.019 129 A HN 0.283 nan 8.150 nan 0.000 0.490 130 S N 1.124 116.923 115.700 0.164 0.000 2.546 130 S HA 0.549 5.019 4.470 -0.000 0.000 0.272 130 S C -1.468 173.223 174.600 0.153 0.000 1.140 130 S CA -0.548 57.789 58.200 0.227 0.000 0.920 130 S CB 1.046 64.470 63.200 0.374 0.000 1.083 130 S HN 1.168 nan 8.310 nan 0.000 0.476 131 L N 5.138 126.431 121.223 0.116 0.000 2.287 131 L HA 0.744 5.083 4.340 -0.000 0.000 0.287 131 L C -1.231 175.612 176.870 -0.045 0.000 1.022 131 L CA -0.456 54.365 54.840 -0.030 0.000 0.814 131 L CB 0.990 42.951 42.059 -0.164 0.000 1.217 131 L HN 0.685 nan 8.230 nan 0.000 0.420 132 F N 5.037 124.885 119.950 -0.170 0.000 2.427 132 F HA 0.485 5.012 4.527 -0.000 0.000 0.346 132 F C -0.565 175.099 175.800 -0.227 0.000 1.120 132 F CA -0.397 57.551 58.000 -0.087 0.000 1.033 132 F CB 0.617 39.656 39.000 0.066 0.000 1.126 132 F HN 0.498 nan 8.300 nan 0.000 0.462 133 H N 4.991 123.546 119.070 -0.860 0.000 2.597 133 H HA 0.193 4.749 4.556 -0.000 0.000 0.303 133 H C -0.563 174.056 175.328 -1.181 0.000 1.057 133 H CA -0.610 54.829 56.048 -1.015 0.000 1.261 133 H CB 1.246 30.208 29.762 -1.333 0.000 1.397 133 H HN 0.606 nan 8.280 nan 0.000 0.461 134 D N 0.892 120.826 120.400 -0.777 0.000 2.423 134 D HA -0.026 4.613 4.640 -0.000 0.000 0.255 134 D C 1.091 177.388 176.300 -0.006 0.000 1.174 134 D CA -0.457 53.376 54.000 -0.279 0.000 1.008 134 D CB 0.805 41.749 40.800 0.241 0.000 1.101 134 D HN 0.726 nan 8.370 nan 0.000 0.516 135 N N -0.687 118.106 118.700 0.155 0.000 2.383 135 N HA -0.055 4.684 4.740 -0.000 0.000 0.192 135 N C -0.171 175.405 175.510 0.110 0.000 1.141 135 N CA -0.154 52.967 53.050 0.118 0.000 0.851 135 N CB 0.207 38.735 38.487 0.068 0.000 0.976 135 N HN 0.178 nan 8.380 nan 0.000 0.465 136 D N -0.890 119.588 120.400 0.129 0.000 2.424 136 D HA 0.173 4.812 4.640 -0.000 0.000 0.220 136 D C 1.185 177.526 176.300 0.069 0.000 1.150 136 D CA -0.120 53.944 54.000 0.106 0.000 0.831 136 D CB 0.017 40.902 40.800 0.141 0.000 0.981 136 D HN 0.271 nan 8.370 nan 0.000 0.500 137 G N 0.301 109.133 108.800 0.054 0.000 2.176 137 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 137 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 137 G C 0.241 175.116 174.900 -0.042 0.000 0.979 137 G CA 0.182 45.297 45.100 0.024 0.000 0.641 137 G HN 0.453 nan 8.290 nan 0.000 0.530 138 K N 0.256 120.621 120.400 -0.059 0.000 2.087 138 K HA 0.659 4.979 4.320 -0.000 0.000 0.255 138 K C 0.082 176.484 176.600 -0.331 0.000 0.988 138 K CA -0.304 55.865 56.287 -0.196 0.000 0.915 138 K CB 1.052 33.451 32.500 -0.168 0.000 1.043 138 K HN 0.160 nan 8.250 nan 0.000 0.457 139 K N 1.598 121.684 120.400 -0.523 0.000 2.469 139 K HA 0.411 4.731 4.320 -0.000 0.000 0.254 139 K C -1.503 174.776 176.600 -0.536 0.000 0.939 139 K CA -0.796 55.212 56.287 -0.465 0.000 0.812 139 K CB 1.643 33.941 32.500 -0.336 0.000 1.301 139 K HN 0.400 nan 8.250 nan 0.000 0.433 140 Y N 0.750 121.039 120.300 -0.018 0.000 2.492 140 Y HA 0.427 4.977 4.550 -0.000 0.000 0.346 140 Y C -0.858 175.085 175.900 0.073 0.000 0.997 140 Y CA -1.060 57.097 58.100 0.095 0.000 1.025 140 Y CB 1.635 40.207 38.460 0.187 0.000 1.263 140 Y HN 0.354 nan 8.280 nan 0.000 0.454 141 L N 4.300 125.657 121.223 0.224 0.000 2.295 141 L HA 0.822 5.162 4.340 -0.000 0.000 0.285 141 L C -0.763 176.193 176.870 0.144 0.000 1.035 141 L CA -0.690 54.232 54.840 0.137 0.000 0.806 141 L CB 1.201 43.308 42.059 0.079 0.000 1.214 141 L HN 0.496 nan 8.230 nan 0.000 0.426 142 V N 3.076 123.060 119.914 0.115 0.000 2.715 142 V HA 0.792 4.912 4.120 -0.000 0.000 0.310 142 V C -0.810 175.328 176.094 0.073 0.000 1.054 142 V CA -0.557 61.791 62.300 0.081 0.000 0.928 142 V CB 1.699 33.544 31.823 0.037 0.000 1.007 142 V HN 0.972 nan 8.190 nan 0.000 0.437 143 N N 2.603 121.342 118.700 0.065 0.000 2.927 143 N HA 0.443 5.183 4.740 -0.000 0.000 0.248 143 N C -0.843 174.693 175.510 0.043 0.000 1.443 143 N CA -0.869 52.210 53.050 0.049 0.000 0.870 143 N CB 2.098 40.599 38.487 0.024 0.000 1.444 143 N HN 0.908 nan 8.380 nan 0.000 0.519 144 M N -0.454 119.133 119.600 -0.022 0.000 2.243 144 M HA 0.398 4.878 4.480 -0.000 0.000 0.341 144 M C -1.089 175.194 176.300 -0.029 0.000 1.130 144 M CA -0.009 55.270 55.300 -0.035 0.000 1.162 144 M CB 0.094 32.603 32.600 -0.152 0.000 1.497 144 M HN 0.525 nan 8.290 nan 0.000 0.456 145 Y N 3.602 123.867 120.300 -0.058 0.000 2.331 145 Y HA 0.370 4.920 4.550 -0.000 0.000 0.338 145 Y C -1.260 174.607 175.900 -0.055 0.000 0.976 145 Y CA -0.513 57.570 58.100 -0.029 0.000 1.137 145 Y CB 0.811 39.309 38.460 0.062 0.000 1.172 145 Y HN 0.829 nan 8.280 nan 0.000 0.478 146 W N 7.927 128.938 121.300 -0.481 0.000 2.311 146 W HA 0.194 4.854 4.660 -0.000 0.000 0.310 146 W C -1.015 175.312 176.519 -0.320 0.000 1.274 146 W CA -0.269 56.825 57.345 -0.418 0.000 1.215 146 W CB 1.172 30.386 29.460 -0.410 0.000 1.227 146 W HN 0.574 nan 8.180 nan 0.000 0.523 147 D N 5.527 125.504 120.400 -0.705 0.000 2.392 147 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 147 D C 1.246 177.130 176.300 -0.692 0.000 1.074 147 D CA -0.131 53.561 54.000 -0.513 0.000 0.838 147 D CB 1.328 41.950 40.800 -0.297 0.000 1.067 147 D HN 0.445 nan 8.370 nan 0.000 0.511 148 Q N 3.831 123.390 119.800 -0.402 0.000 2.435 148 Q HA -0.021 4.318 4.340 -0.000 0.000 0.207 148 Q C -0.077 175.624 176.000 -0.499 0.000 0.956 148 Q CA 0.305 55.854 55.803 -0.423 0.000 0.917 148 Q CB -0.097 28.209 28.738 -0.721 0.000 0.997 148 Q HN 0.397 nan 8.270 nan 0.000 0.497 149 R N 1.833 122.056 120.500 -0.460 0.000 2.538 149 R HA 0.013 4.353 4.340 -0.000 0.000 0.282 149 R C 1.372 177.266 176.300 -0.677 0.000 1.009 149 R CA 0.828 56.569 56.100 -0.600 0.000 1.063 149 R CB 0.343 30.268 30.300 -0.625 0.000 0.945 149 R HN 0.336 nan 8.270 nan 0.000 0.414 150 T N -0.601 113.536 114.554 -0.694 0.000 2.995 150 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 150 T C 1.266 175.797 174.700 -0.282 0.000 1.091 150 T CA 0.913 62.777 62.100 -0.393 0.000 1.128 150 T CB -0.177 68.551 68.868 -0.234 0.000 0.891 150 T HN 0.741 nan 8.240 nan 0.000 0.492 151 Y N 0.272 120.539 120.300 -0.055 0.000 2.466 151 Y HA 0.538 5.088 4.550 -0.000 0.000 0.272 151 Y C 0.062 175.944 175.900 -0.031 0.000 1.169 151 Y CA -2.043 56.037 58.100 -0.034 0.000 1.285 151 Y CB -0.719 37.726 38.460 -0.025 0.000 1.078 151 Y HN 0.038 nan 8.280 nan 0.000 0.523 152 N N 0.258 118.922 118.700 -0.061 0.000 2.319 152 N HA 0.104 4.844 4.740 -0.000 0.000 0.305 152 N C -1.234 174.249 175.510 -0.046 0.000 1.103 152 N CA -0.966 52.088 53.050 0.006 0.000 0.815 152 N CB 0.617 39.093 38.487 -0.019 0.000 1.288 152 N HN 0.258 nan 8.380 nan 0.000 0.493 153 H N 0.381 119.391 119.070 -0.100 0.000 3.001 153 H HA 0.050 4.606 4.556 -0.000 0.000 0.334 153 H C 0.607 175.815 175.328 -0.199 0.000 1.034 153 H CA 0.971 56.933 56.048 -0.143 0.000 1.420 153 H CB 0.420 30.091 29.762 -0.151 0.000 1.405 153 H HN 0.576 nan 8.280 nan 0.000 0.593 154 N N 2.873 121.118 118.700 -0.758 0.000 2.512 154 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 154 N C -0.652 174.247 175.510 -1.019 0.000 1.073 154 N CA 0.197 52.579 53.050 -1.114 0.000 0.911 154 N CB 0.215 37.586 38.487 -1.859 0.000 0.964 154 N HN 0.330 nan 8.380 nan 0.000 0.447 155 F N 0.319 119.816 119.950 -0.756 0.000 2.351 155 F HA 0.170 4.697 4.527 -0.000 0.000 0.362 155 F C 0.547 176.327 175.800 -0.034 0.000 1.131 155 F CA -0.933 56.905 58.000 -0.271 0.000 1.187 155 F CB 0.012 38.946 39.000 -0.111 0.000 1.434 155 F HN 0.037 nan 8.300 nan 0.000 0.553 156 Y N 1.865 122.127 120.300 -0.064 0.000 2.561 156 Y HA 0.322 4.872 4.550 -0.000 0.000 0.291 156 Y C 1.310 177.214 175.900 0.007 0.000 1.141 156 Y CA 0.741 58.836 58.100 -0.009 0.000 1.303 156 Y CB -0.190 38.303 38.460 0.055 0.000 1.015 156 Y HN 0.610 nan 8.280 nan 0.000 0.547 157 G N -0.223 108.650 108.800 0.121 0.000 2.298 157 G HA2 0.017 3.977 3.960 -0.000 0.000 0.309 157 G HA3 0.017 3.977 3.960 -0.000 0.000 0.309 157 G C -1.785 173.187 174.900 0.121 0.000 1.279 157 G CA -0.555 44.560 45.100 0.026 0.000 1.042 157 G HN -0.077 nan 8.290 nan 0.000 0.480 158 I N 0.780 121.410 120.570 0.099 0.000 2.378 158 I HA 0.634 4.803 4.170 -0.000 0.000 0.291 158 I C 0.417 176.584 176.117 0.082 0.000 0.992 158 I CA -1.018 60.347 61.300 0.109 0.000 1.154 158 I CB 0.794 38.861 38.000 0.111 0.000 1.315 158 I HN 0.590 nan 8.210 nan 0.000 0.448 159 V N 7.781 127.758 119.914 0.105 0.000 2.612 159 V HA 0.626 4.746 4.120 -0.000 0.000 0.301 159 V C -1.001 175.138 176.094 0.074 0.000 1.046 159 V CA -0.612 61.739 62.300 0.085 0.000 0.946 159 V CB 2.446 34.375 31.823 0.178 0.000 1.003 159 V HN 0.593 nan 8.190 nan 0.000 0.459 160 L N 5.287 126.547 121.223 0.061 0.000 2.386 160 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 160 L C -0.754 176.185 176.870 0.115 0.000 0.993 160 L CA 0.184 55.071 54.840 0.077 0.000 0.819 160 L CB 1.805 43.879 42.059 0.024 0.000 1.294 160 L HN 0.849 nan 8.230 nan 0.000 0.414 161 Q N 2.643 122.546 119.800 0.171 0.000 2.340 161 Q HA 0.318 4.658 4.340 -0.000 0.000 0.276 161 Q C -1.381 174.761 176.000 0.236 0.000 1.048 161 Q CA -0.683 55.227 55.803 0.178 0.000 0.832 161 Q CB 1.968 30.783 28.738 0.128 0.000 1.373 161 Q HN 0.745 nan 8.270 nan 0.000 0.409 162 E N 2.018 122.333 120.200 0.191 0.000 2.414 162 E HA -0.007 4.343 4.350 -0.000 0.000 0.263 162 E C -1.598 175.009 176.600 0.011 0.000 1.000 162 E CA 0.011 56.411 56.400 -0.001 0.000 0.914 162 E CB 0.566 30.207 29.700 -0.099 0.000 0.948 162 E HN 0.459 nan 8.360 nan 0.000 0.444 163 Y N 3.071 123.266 120.300 -0.176 0.000 2.341 163 Y HA 0.288 4.838 4.550 -0.000 0.000 0.337 163 Y C -0.708 175.110 175.900 -0.136 0.000 1.014 163 Y CA -0.775 57.256 58.100 -0.115 0.000 1.111 163 Y CB 1.717 40.118 38.460 -0.097 0.000 1.194 163 Y HN 0.372 nan 8.280 nan 0.000 0.462 164 S N 4.629 119.739 115.700 -0.983 0.000 2.461 164 S HA 0.142 4.612 4.470 -0.000 0.000 0.322 164 S C 0.505 174.560 174.600 -0.909 0.000 1.063 164 S CA -0.620 57.158 58.200 -0.703 0.000 1.120 164 S CB 0.394 63.362 63.200 -0.386 0.000 0.968 164 S HN 0.936 nan 8.310 nan 0.000 0.467 165 D N 4.682 124.803 120.400 -0.465 0.000 2.144 165 D HA -0.071 4.569 4.640 -0.000 0.000 0.200 165 D C 1.725 178.001 176.300 -0.040 0.000 0.978 165 D CA 1.497 55.466 54.000 -0.052 0.000 0.833 165 D CB 0.172 41.110 40.800 0.230 0.000 0.961 165 D HN 0.611 nan 8.370 nan 0.000 0.470 166 K N -0.130 120.220 120.400 -0.083 0.000 2.026 166 K HA -0.108 4.211 4.320 -0.000 0.000 0.208 166 K C 1.824 178.390 176.600 -0.057 0.000 1.048 166 K CA 1.339 57.598 56.287 -0.046 0.000 0.929 166 K CB -0.021 32.449 32.500 -0.049 0.000 0.713 166 K HN 0.286 nan 8.250 nan 0.000 0.439 167 E N 0.498 120.631 120.200 -0.112 0.000 2.489 167 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 167 E C -0.503 176.060 176.600 -0.061 0.000 1.057 167 E CA -0.021 56.331 56.400 -0.081 0.000 0.866 167 E CB 0.413 30.058 29.700 -0.092 0.000 0.916 167 E HN 0.052 nan 8.360 nan 0.000 0.500 168 K N 1.017 121.371 120.400 -0.077 0.000 3.148 168 K HA -0.216 4.104 4.320 -0.000 0.000 0.267 168 K C -0.595 176.066 176.600 0.101 0.000 0.996 168 K CA 1.189 57.514 56.287 0.064 0.000 0.737 168 K CB -2.103 30.465 32.500 0.114 0.000 1.308 168 K HN 0.506 nan 8.250 nan 0.000 0.470 169 K N -2.022 118.350 120.400 -0.046 0.000 2.685 169 K HA 0.436 4.755 4.320 -0.000 0.000 0.290 169 K C -0.526 176.087 176.600 0.023 0.000 1.018 169 K CA -1.209 55.142 56.287 0.107 0.000 0.860 169 K CB 0.790 33.319 32.500 0.047 0.000 1.498 169 K HN -0.064 nan 8.250 nan 0.000 0.390 170 L N 2.426 123.757 121.223 0.180 0.000 2.456 170 L HA 0.363 4.702 4.340 -0.000 0.000 0.272 170 L C 0.339 177.226 176.870 0.028 0.000 1.189 170 L CA -0.294 54.625 54.840 0.132 0.000 0.846 170 L CB 0.002 42.145 42.059 0.140 0.000 1.111 170 L HN 0.618 nan 8.230 nan 0.000 0.475 171 I N -0.809 119.759 120.570 -0.002 0.000 3.145 171 I HA 0.977 5.147 4.170 -0.000 0.000 0.313 171 I C 0.496 176.617 176.117 0.008 0.000 1.122 171 I CA -0.624 60.666 61.300 -0.017 0.000 0.987 171 I CB 1.853 39.817 38.000 -0.061 0.000 1.236 171 I HN 0.696 nan 8.210 nan 0.000 0.453 172 G N 2.406 111.211 108.800 0.008 0.000 2.645 172 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.246 172 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.246 172 G C -0.676 174.244 174.900 0.034 0.000 1.322 172 G CA -0.268 44.845 45.100 0.022 0.000 0.898 172 G HN 0.931 nan 8.290 nan 0.000 0.573 173 K N 0.292 120.716 120.400 0.039 0.000 2.110 173 K HA 0.662 4.982 4.320 -0.000 0.000 0.263 173 K C 0.546 177.176 176.600 0.051 0.000 0.975 173 K CA 0.018 56.329 56.287 0.039 0.000 0.895 173 K CB 1.769 34.286 32.500 0.028 0.000 1.060 173 K HN 0.983 nan 8.250 nan 0.000 0.448 174 A N 2.569 125.420 122.820 0.052 0.000 2.354 174 A HA 0.306 4.626 4.320 -0.000 0.000 0.269 174 A C -0.467 177.129 177.584 0.020 0.000 1.109 174 A CA -0.174 51.897 52.037 0.056 0.000 0.800 174 A CB 0.395 19.444 19.000 0.082 0.000 1.045 174 A HN 0.733 nan 8.150 nan 0.000 0.489 175 K N 2.477 122.885 120.400 0.012 0.000 2.468 175 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 175 K C -1.207 175.376 176.600 -0.029 0.000 0.932 175 K CA -0.760 55.518 56.287 -0.015 0.000 0.794 175 K CB 1.086 33.587 32.500 0.001 0.000 1.241 175 K HN 0.557 nan 8.250 nan 0.000 0.428 176 I N 6.961 127.495 120.570 -0.060 0.000 2.436 176 I HA 0.061 4.231 4.170 -0.000 0.000 0.289 176 I C 1.251 177.366 176.117 -0.004 0.000 1.083 176 I CA 0.193 61.465 61.300 -0.048 0.000 1.372 176 I CB 0.348 38.302 38.000 -0.077 0.000 1.408 176 I HN 0.706 nan 8.210 nan 0.000 0.516 177 I N 4.380 124.971 120.570 0.035 0.000 4.070 177 I HA 0.261 4.431 4.170 -0.000 0.000 0.328 177 I C -0.259 175.976 176.117 0.196 0.000 1.298 177 I CA 0.067 61.425 61.300 0.097 0.000 1.173 177 I CB 0.446 38.502 38.000 0.094 0.000 1.051 177 I HN 0.417 nan 8.210 nan 0.000 0.409 178 Y N 1.356 121.620 120.300 -0.060 0.000 2.465 178 Y HA 0.379 4.929 4.550 -0.000 0.000 0.323 178 Y C -0.461 175.380 175.900 -0.097 0.000 1.191 178 Y CA -1.279 56.772 58.100 -0.082 0.000 1.082 178 Y CB 1.392 39.742 38.460 -0.183 0.000 1.334 178 Y HN -0.183 nan 8.280 nan 0.000 0.449 179 K N 3.394 123.429 120.400 -0.608 0.000 2.355 179 K HA 0.448 4.768 4.320 -0.000 0.000 0.198 179 K C 0.611 176.818 176.600 -0.656 0.000 1.039 179 K CA 0.621 56.597 56.287 -0.519 0.000 1.075 179 K CB 0.652 32.916 32.500 -0.393 0.000 0.870 179 K HN 1.042 nan 8.250 nan 0.000 0.540 180 G N 1.626 109.640 108.800 -1.310 0.000 2.760 180 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 180 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 180 G C 0.058 174.652 174.900 -0.510 0.000 1.359 180 G CA -0.197 44.412 45.100 -0.818 0.000 0.861 180 G HN 0.236 nan 8.290 nan 0.000 0.541 181 T N -3.113 111.249 114.554 -0.320 0.000 2.888 181 T HA 0.549 4.899 4.350 -0.000 0.000 0.283 181 T C 1.446 176.026 174.700 -0.200 0.000 1.013 181 T CA 0.900 62.808 62.100 -0.320 0.000 0.938 181 T CB 1.244 69.822 68.868 -0.483 0.000 1.298 181 T HN 1.224 nan 8.240 nan 0.000 0.580 182 D N -0.318 120.004 120.400 -0.130 0.000 2.378 182 D HA -0.050 4.590 4.640 -0.000 0.000 0.222 182 D C 1.652 177.892 176.300 -0.099 0.000 0.980 182 D CA 0.529 54.468 54.000 -0.101 0.000 0.907 182 D CB -0.698 40.069 40.800 -0.055 0.000 0.899 182 D HN 0.635 nan 8.370 nan 0.000 0.527 183 I N -0.138 120.402 120.570 -0.051 0.000 2.439 183 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 183 I C 1.080 177.143 176.117 -0.090 0.000 1.139 183 I CA 0.399 61.667 61.300 -0.052 0.000 1.438 183 I CB -0.246 37.767 38.000 0.021 0.000 1.085 183 I HN -0.085 nan 8.210 nan 0.000 0.427 184 K N -0.741 119.583 120.400 -0.125 0.000 1.462 184 K HA -0.327 3.992 4.320 -0.000 0.000 0.669 184 K C -0.026 176.560 176.600 -0.025 0.000 1.902 184 K CA 1.025 57.195 56.287 -0.194 0.000 1.050 184 K CB -1.156 30.982 32.500 -0.603 0.000 1.861 184 K HN 0.145 nan 8.250 nan 0.000 0.563 185 Y N -1.240 119.046 120.300 -0.022 0.000 3.396 185 Y HA -0.229 4.321 4.550 -0.000 0.000 0.214 185 Y C 0.413 176.198 175.900 -0.192 0.000 1.203 185 Y CA 1.265 59.031 58.100 -0.557 0.000 1.401 185 Y CB -2.322 35.822 38.460 -0.526 0.000 1.409 185 Y HN 0.380 nan 8.280 nan 0.000 0.594 186 T N 1.549 116.221 114.554 0.197 0.000 2.769 186 T HA 0.358 4.708 4.350 -0.000 0.000 0.293 186 T C 0.559 175.488 174.700 0.383 0.000 0.931 186 T CA 0.423 62.663 62.100 0.233 0.000 1.139 186 T CB 0.674 69.623 68.868 0.135 0.000 0.881 186 T HN 0.605 nan 8.240 nan 0.000 0.532 187 E N 1.670 122.062 120.200 0.320 0.000 2.151 187 E HA 0.560 4.909 4.350 -0.000 0.000 0.197 187 E C 0.470 177.148 176.600 0.130 0.000 1.085 187 E CA -1.183 55.419 56.400 0.337 0.000 0.873 187 E CB 0.021 30.095 29.700 0.623 0.000 2.021 187 E HN 0.505 nan 8.360 nan 0.000 0.468 188 G N 2.205 111.056 108.800 0.085 0.000 2.441 188 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.298 188 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.298 188 G C -2.159 172.499 174.900 -0.403 0.000 0.949 188 G CA 0.385 45.304 45.100 -0.302 0.000 1.072 188 G HN 0.367 nan 8.290 nan 0.000 0.512 189 P HA 0.206 nan 4.420 nan 0.000 0.271 189 P C -0.330 176.754 177.300 -0.360 0.000 1.220 189 P CA 0.413 63.391 63.100 -0.205 0.000 0.768 189 P CB 0.898 32.557 31.700 -0.069 0.000 0.848 190 H N 2.417 121.489 119.070 0.003 0.000 2.717 190 H HA 0.482 5.038 4.556 -0.000 0.000 0.366 190 H C 0.079 175.195 175.328 -0.353 0.000 1.132 190 H CA -0.700 55.248 56.048 -0.168 0.000 1.180 190 H CB 1.662 31.311 29.762 -0.189 0.000 1.678 190 H HN 0.323 nan 8.280 nan 0.000 0.537 191 I N 2.926 123.271 120.570 -0.374 0.000 2.412 191 I HA 0.249 4.419 4.170 -0.000 0.000 0.296 191 I C -0.922 174.784 176.117 -0.685 0.000 0.987 191 I CA -0.718 60.287 61.300 -0.491 0.000 1.180 191 I CB 1.074 38.680 38.000 -0.657 0.000 1.340 191 I HN 0.367 nan 8.210 nan 0.000 0.455 192 Y N 3.486 123.867 120.300 0.135 0.000 2.346 192 Y HA 0.313 4.863 4.550 -0.000 0.000 0.332 192 Y C -0.190 175.927 175.900 0.361 0.000 0.985 192 Y CA -0.740 57.551 58.100 0.318 0.000 1.112 192 Y CB 1.161 39.828 38.460 0.345 0.000 1.170 192 Y HN 0.481 nan 8.280 nan 0.000 0.447 193 H N 4.682 123.989 119.070 0.395 0.000 2.690 193 H HA 0.631 5.187 4.556 -0.000 0.000 0.289 193 H C -1.140 174.313 175.328 0.209 0.000 1.089 193 H CA -0.398 55.709 56.048 0.099 0.000 1.299 193 H CB 0.332 30.138 29.762 0.073 0.000 1.405 193 H HN 0.636 nan 8.280 nan 0.000 0.463 194 I N 5.628 126.467 120.570 0.448 0.000 2.468 194 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 194 I C 0.940 177.169 176.117 0.186 0.000 1.039 194 I CA -0.307 61.166 61.300 0.288 0.000 1.074 194 I CB 1.730 39.888 38.000 0.263 0.000 1.228 194 I HN 0.983 nan 8.210 nan 0.000 0.436 195 G N 5.496 114.316 108.800 0.034 0.000 2.611 195 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.301 195 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.301 195 G C 0.445 175.334 174.900 -0.019 0.000 1.233 195 G CA 0.590 45.680 45.100 -0.016 0.000 0.993 195 G HN 0.633 nan 8.290 nan 0.000 0.553 196 D N 0.161 120.503 120.400 -0.098 0.000 2.363 196 D HA 0.193 4.833 4.640 -0.000 0.000 0.220 196 D C 0.450 176.492 176.300 -0.429 0.000 0.994 196 D CA 1.035 54.866 54.000 -0.283 0.000 0.890 196 D CB 0.058 40.566 40.800 -0.486 0.000 0.906 196 D HN 0.335 nan 8.370 nan 0.000 0.530 197 Y N -0.971 119.256 120.300 -0.121 0.000 2.524 197 Y HA 0.332 4.882 4.550 -0.000 0.000 0.344 197 Y C -0.412 175.267 175.900 -0.367 0.000 1.012 197 Y CA -1.198 56.705 58.100 -0.328 0.000 1.068 197 Y CB 1.027 39.040 38.460 -0.745 0.000 1.249 197 Y HN -0.235 nan 8.280 nan 0.000 0.468 198 Y N 1.457 121.663 120.300 -0.157 0.000 2.350 198 Y HA 0.300 4.850 4.550 -0.000 0.000 0.340 198 Y C -0.922 174.941 175.900 -0.060 0.000 1.006 198 Y CA -0.605 57.425 58.100 -0.117 0.000 1.166 198 Y CB 0.237 38.566 38.460 -0.219 0.000 1.168 198 Y HN 0.419 nan 8.280 nan 0.000 0.502 199 Y N 3.856 124.379 120.300 0.371 0.000 2.326 199 Y HA 0.377 4.926 4.550 -0.000 0.000 0.337 199 Y C -0.450 175.680 175.900 0.384 0.000 1.023 199 Y CA -0.908 57.445 58.100 0.421 0.000 1.143 199 Y CB 1.139 39.963 38.460 0.607 0.000 1.183 199 Y HN 0.431 nan 8.280 nan 0.000 0.485 200 L N 5.349 126.756 121.223 0.307 0.000 2.276 200 L HA 0.539 4.879 4.340 -0.000 0.000 0.286 200 L C -1.609 175.337 176.870 0.126 0.000 1.024 200 L CA -0.583 54.243 54.840 -0.024 0.000 0.826 200 L CB -0.337 41.258 42.059 -0.774 0.000 1.211 200 L HN 0.308 nan 8.230 nan 0.000 0.422 201 F N 2.926 122.905 119.950 0.050 0.000 2.394 201 F HA 0.676 5.203 4.527 -0.000 0.000 0.340 201 F C 0.822 176.605 175.800 -0.029 0.000 1.105 201 F CA -0.371 57.684 58.000 0.093 0.000 1.124 201 F CB 1.652 40.827 39.000 0.292 0.000 1.145 201 F HN 0.580 nan 8.300 nan 0.000 0.505 202 T N -0.078 114.538 114.554 0.102 0.000 2.903 202 T HA 0.845 5.195 4.350 -0.000 0.000 0.299 202 T C -0.610 174.120 174.700 0.049 0.000 1.093 202 T CA -1.085 61.050 62.100 0.058 0.000 1.002 202 T CB 1.673 70.615 68.868 0.123 0.000 1.127 202 T HN 0.737 nan 8.240 nan 0.000 0.488 203 A N 1.689 124.515 122.820 0.011 0.000 2.316 203 A HA 0.733 5.053 4.320 -0.000 0.000 0.284 203 A C 0.043 177.707 177.584 0.134 0.000 1.115 203 A CA -0.559 51.502 52.037 0.039 0.000 0.812 203 A CB 0.279 19.325 19.000 0.077 0.000 1.064 203 A HN 0.902 nan 8.150 nan 0.000 0.489 204 E N -0.563 119.721 120.200 0.141 0.000 2.429 204 E HA 0.540 4.889 4.350 -0.000 0.000 0.276 204 E C 0.377 177.096 176.600 0.199 0.000 0.953 204 E CA -0.340 56.157 56.400 0.162 0.000 0.787 204 E CB 1.897 31.659 29.700 0.103 0.000 1.307 204 E HN 1.421 nan 8.360 nan 0.000 0.458 205 G N 0.478 109.389 108.800 0.185 0.000 2.195 205 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.246 205 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.246 205 G C 0.537 175.388 174.900 -0.081 0.000 0.984 205 G CA 0.075 45.254 45.100 0.133 0.000 0.633 205 G HN 1.361 nan 8.290 nan 0.000 0.525 206 G N -1.946 106.750 108.800 -0.173 0.000 2.692 206 G HA2 0.287 4.246 3.960 -0.000 0.000 0.686 206 G HA3 0.287 4.246 3.960 -0.000 0.000 0.686 206 G C 0.212 174.885 174.900 -0.378 0.000 1.243 206 G CA 0.742 45.543 45.100 -0.497 0.000 0.782 206 G HN 1.692 nan 8.290 nan 0.000 0.625 207 T N 0.842 115.102 114.554 -0.491 0.000 3.500 207 T HA 0.488 4.837 4.350 -0.000 0.000 0.244 207 T C 1.488 175.988 174.700 -0.333 0.000 0.962 207 T CA 1.598 63.210 62.100 -0.814 0.000 0.932 207 T CB -1.276 67.216 68.868 -0.627 0.000 1.096 207 T HN 1.448 nan 8.240 nan 0.000 0.617 208 T N -1.982 112.461 114.554 -0.184 0.000 2.850 208 T HA 0.331 4.681 4.350 -0.000 0.000 0.269 208 T C 0.835 175.442 174.700 -0.155 0.000 1.075 208 T CA -0.553 61.473 62.100 -0.123 0.000 0.987 208 T CB 0.073 68.945 68.868 0.007 0.000 1.889 208 T HN 0.090 nan 8.240 nan 0.000 0.584 209 Y N 0.765 121.145 120.300 0.134 0.000 2.571 209 Y HA 0.179 4.728 4.550 -0.000 0.000 0.294 209 Y C 2.307 178.409 175.900 0.337 0.000 1.141 209 Y CA 0.604 58.823 58.100 0.198 0.000 1.308 209 Y CB -0.524 38.027 38.460 0.151 0.000 1.002 209 Y HN 0.643 nan 8.280 nan 0.000 0.551 210 E N -1.359 119.041 120.200 0.333 0.000 2.465 210 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 210 E C 0.045 176.754 176.600 0.182 0.000 1.053 210 E CA -0.143 56.378 56.400 0.202 0.000 0.869 210 E CB -0.054 29.640 29.700 -0.009 0.000 0.977 210 E HN 0.480 nan 8.360 nan 0.000 0.483 211 H N 0.821 119.946 119.070 0.092 0.000 2.897 211 H HA 0.069 4.625 4.556 -0.000 0.000 0.347 211 H C 0.135 175.524 175.328 0.101 0.000 1.068 211 H CA 0.280 56.371 56.048 0.072 0.000 1.426 211 H CB 0.592 30.395 29.762 0.069 0.000 1.410 211 H HN 0.127 nan 8.280 nan 0.000 0.597 212 S N 2.898 118.612 115.700 0.024 0.000 2.688 212 S HA 0.385 4.855 4.470 -0.000 0.000 0.275 212 S C -1.228 173.296 174.600 -0.126 0.000 1.175 212 S CA -1.154 57.020 58.200 -0.042 0.000 0.818 212 S CB 2.766 65.999 63.200 0.055 0.000 1.157 212 S HN 0.693 nan 8.310 nan 0.000 0.482 213 E N -0.483 119.677 120.200 -0.067 0.000 2.292 213 E HA 0.720 5.070 4.350 -0.000 0.000 0.272 213 E C -1.495 175.086 176.600 -0.031 0.000 0.881 213 E CA -0.244 56.135 56.400 -0.035 0.000 0.754 213 E CB 2.395 32.091 29.700 -0.006 0.000 1.201 213 E HN 0.723 nan 8.360 nan 0.000 0.425 214 T N 2.021 116.554 114.554 -0.034 0.000 2.907 214 T HA 0.598 4.948 4.350 -0.000 0.000 0.292 214 T C -1.197 173.386 174.700 -0.195 0.000 1.043 214 T CA -0.564 61.492 62.100 -0.072 0.000 1.003 214 T CB 1.387 70.261 68.868 0.010 0.000 1.084 214 T HN 0.256 nan 8.240 nan 0.000 0.483 215 V N 1.741 121.500 119.914 -0.259 0.000 2.555 215 V HA 0.900 5.020 4.120 -0.000 0.000 0.302 215 V C -0.081 176.013 176.094 -0.000 0.000 1.038 215 V CA -0.726 61.396 62.300 -0.295 0.000 0.887 215 V CB 1.523 33.076 31.823 -0.451 0.000 0.991 215 V HN 1.095 nan 8.190 nan 0.000 0.434 216 A N 4.873 127.719 122.820 0.043 0.000 2.430 216 A HA 1.035 5.354 4.320 -0.000 0.000 0.300 216 A C -0.556 177.199 177.584 0.284 0.000 1.124 216 A CA -0.879 51.263 52.037 0.174 0.000 0.766 216 A CB 1.957 20.845 19.000 -0.186 0.000 1.328 216 A HN 0.973 nan 8.150 nan 0.000 0.424 217 R N -0.271 120.370 120.500 0.234 0.000 2.771 217 R HA 0.858 5.198 4.340 -0.000 0.000 0.274 217 R C -1.116 175.089 176.300 -0.158 0.000 0.987 217 R CA -0.368 55.672 56.100 -0.100 0.000 0.908 217 R CB 1.800 31.568 30.300 -0.886 0.000 1.213 217 R HN 0.772 nan 8.270 nan 0.000 0.468 218 S N -0.309 115.223 115.700 -0.280 0.000 2.579 218 S HA 0.315 4.785 4.470 -0.000 0.000 0.272 218 S C -0.104 174.430 174.600 -0.111 0.000 1.141 218 S CA -0.831 57.141 58.200 -0.381 0.000 0.843 218 S CB 1.876 64.412 63.200 -1.106 0.000 1.122 218 S HN 0.682 nan 8.310 nan 0.000 0.468 219 K N 1.658 121.983 120.400 -0.124 0.000 2.217 219 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 219 K C 0.648 177.240 176.600 -0.013 0.000 1.051 219 K CA 0.786 57.006 56.287 -0.111 0.000 0.952 219 K CB -0.400 32.016 32.500 -0.140 0.000 0.736 219 K HN 0.782 nan 8.250 nan 0.000 0.453 220 N N -0.279 118.319 118.700 -0.169 0.000 2.328 220 N HA 0.123 4.863 4.740 -0.000 0.000 0.299 220 N C 0.696 175.794 175.510 -0.688 0.000 1.179 220 N CA -0.436 52.429 53.050 -0.308 0.000 0.793 220 N CB 1.825 40.178 38.487 -0.225 0.000 1.366 220 N HN -0.198 nan 8.380 nan 0.000 0.493 221 I N 0.071 120.009 120.570 -1.053 0.000 2.286 221 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 221 I C 0.699 176.544 176.117 -0.452 0.000 1.115 221 I CA 1.648 62.285 61.300 -1.106 0.000 1.392 221 I CB -0.036 37.262 38.000 -1.170 0.000 1.065 221 I HN 0.586 nan 8.210 nan 0.000 0.418 222 D N 0.240 120.439 120.400 -0.334 0.000 2.325 222 D HA 0.245 4.885 4.640 -0.000 0.000 0.225 222 D C 0.945 177.202 176.300 -0.071 0.000 1.096 222 D CA 0.673 54.595 54.000 -0.129 0.000 0.844 222 D CB -0.397 40.339 40.800 -0.107 0.000 0.925 222 D HN 0.453 nan 8.370 nan 0.000 0.513 223 G N 1.245 109.885 108.800 -0.265 0.000 2.681 223 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 223 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 223 G C -2.674 172.105 174.900 -0.202 0.000 1.353 223 G CA -0.587 44.326 45.100 -0.312 0.000 0.872 223 G HN 0.253 nan 8.290 nan 0.000 0.557 224 P HA 0.388 nan 4.420 nan 0.000 0.272 224 P C -1.022 176.205 177.300 -0.121 0.000 1.223 224 P CA 0.119 63.198 63.100 -0.034 0.000 0.784 224 P CB 0.378 32.078 31.700 0.000 0.000 0.923 225 Y N 0.371 120.691 120.300 0.032 0.000 2.320 225 Y HA 0.204 4.753 4.550 -0.000 0.000 0.334 225 Y C 1.271 177.217 175.900 0.077 0.000 1.055 225 Y CA -0.232 57.876 58.100 0.013 0.000 1.143 225 Y CB 1.142 39.547 38.460 -0.092 0.000 1.193 225 Y HN 0.397 nan 8.280 nan 0.000 0.477 226 E N 3.050 123.365 120.200 0.193 0.000 2.216 226 E HA 0.533 4.883 4.350 -0.000 0.000 0.279 226 E C -1.164 175.615 176.600 0.298 0.000 0.997 226 E CA -0.654 55.873 56.400 0.212 0.000 0.817 226 E CB 1.513 31.324 29.700 0.185 0.000 1.096 226 E HN 0.519 nan 8.360 nan 0.000 0.393 227 I N 2.216 122.892 120.570 0.177 0.000 2.428 227 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 227 I C 0.509 176.512 176.117 -0.189 0.000 1.019 227 I CA -0.676 60.644 61.300 0.033 0.000 1.351 227 I CB 0.769 38.707 38.000 -0.102 0.000 1.412 227 I HN 0.631 nan 8.210 nan 0.000 0.513 228 D N 8.438 128.468 120.400 -0.616 0.000 2.581 228 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 228 D C -1.560 174.423 176.300 -0.528 0.000 1.145 228 D CA -1.173 52.047 54.000 -1.301 0.000 0.866 228 D CB 1.171 41.312 40.800 -1.098 0.000 1.151 228 D HN 0.227 nan 8.370 nan 0.000 0.500 229 P HA -0.105 nan 4.420 nan 0.000 0.219 229 P C 0.411 177.622 177.300 -0.148 0.000 1.146 229 P CA 0.926 63.923 63.100 -0.171 0.000 0.808 229 P CB 0.278 31.894 31.700 -0.140 0.000 0.779 230 E N -0.781 119.256 120.200 -0.273 0.000 2.368 230 E HA 0.014 4.364 4.350 -0.000 0.000 0.188 230 E C 0.281 176.749 176.600 -0.221 0.000 1.061 230 E CA -0.420 55.835 56.400 -0.240 0.000 0.933 230 E CB -0.819 28.732 29.700 -0.248 0.000 1.091 230 E HN 0.460 nan 8.360 nan 0.000 0.458 231 Y N 1.250 121.391 120.300 -0.265 0.000 2.550 231 Y HA 0.274 4.824 4.550 -0.000 0.000 0.343 231 Y C -2.166 173.649 175.900 -0.142 0.000 1.245 231 Y CA -2.376 55.600 58.100 -0.207 0.000 1.462 231 Y CB -0.434 37.919 38.460 -0.179 0.000 1.340 231 Y HN -0.152 nan 8.280 nan 0.000 0.604 232 P HA 0.028 nan 4.420 nan 0.000 0.276 232 P C 0.459 177.719 177.300 -0.067 0.000 1.252 232 P CA -0.535 62.578 63.100 0.021 0.000 0.802 232 P CB 1.313 33.038 31.700 0.041 0.000 1.035 233 L N 0.719 121.891 121.223 -0.086 0.000 2.046 233 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 233 L C 0.600 177.415 176.870 -0.091 0.000 1.077 233 L CA 1.858 56.623 54.840 -0.126 0.000 0.747 233 L CB -0.516 41.439 42.059 -0.174 0.000 0.896 233 L HN 0.364 nan 8.230 nan 0.000 0.432 234 L N -1.082 120.102 121.223 -0.066 0.000 2.543 234 L HA 0.610 4.949 4.340 -0.000 0.000 0.265 234 L C -1.060 175.794 176.870 -0.027 0.000 0.945 234 L CA 0.311 55.107 54.840 -0.073 0.000 0.869 234 L CB 1.877 43.852 42.059 -0.140 0.000 1.294 234 L HN -0.016 nan 8.230 nan 0.000 0.405 235 T N 1.602 116.180 114.554 0.039 0.000 3.168 235 T HA 0.282 4.632 4.350 -0.000 0.000 0.373 235 T C -0.716 174.071 174.700 0.145 0.000 1.681 235 T CA 0.165 62.336 62.100 0.118 0.000 1.135 235 T CB 1.462 70.451 68.868 0.202 0.000 1.477 235 T HN 0.596 nan 8.240 nan 0.000 0.480 236 S N 2.116 117.866 115.700 0.084 0.000 2.593 236 S HA 0.153 4.622 4.470 -0.000 0.000 0.236 236 S C 1.134 175.664 174.600 -0.117 0.000 0.991 236 S CA 0.037 58.173 58.200 -0.107 0.000 0.963 236 S CB -0.324 62.856 63.200 -0.034 0.000 0.865 236 S HN 0.694 nan 8.310 nan 0.000 0.488 237 W N 3.266 124.557 121.300 -0.014 0.000 2.321 237 W HA -0.233 4.427 4.660 -0.000 0.000 0.306 237 W C 1.921 178.432 176.519 -0.013 0.000 1.217 237 W CA 2.376 59.753 57.345 0.055 0.000 1.257 237 W CB -0.542 28.991 29.460 0.122 0.000 1.145 237 W HN 0.654 nan 8.180 nan 0.000 0.509 238 H N -1.787 117.157 119.070 -0.209 0.000 2.556 238 H HA 0.082 4.638 4.556 -0.000 0.000 0.268 238 H C -0.399 174.721 175.328 -0.347 0.000 0.996 238 H CA 1.035 56.782 56.048 -0.501 0.000 1.157 238 H CB -0.454 29.233 29.762 -0.126 0.000 1.355 238 H HN 0.094 nan 8.280 nan 0.000 0.597 239 D N 1.905 121.910 120.400 -0.658 0.000 2.378 239 D HA 0.153 4.793 4.640 -0.000 0.000 0.265 239 D C -1.940 174.197 176.300 -0.272 0.000 1.229 239 D CA -2.316 51.440 54.000 -0.406 0.000 0.914 239 D CB 1.572 42.131 40.800 -0.401 0.000 1.140 239 D HN 0.031 nan 8.370 nan 0.000 0.516 240 P HA -0.014 nan 4.420 nan 0.000 0.233 240 P C 0.771 177.999 177.300 -0.120 0.000 1.167 240 P CA 0.348 63.331 63.100 -0.196 0.000 0.770 240 P CB 0.469 32.036 31.700 -0.221 0.000 0.837 241 R N -1.288 119.153 120.500 -0.098 0.000 2.290 241 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 241 R C 0.825 177.111 176.300 -0.022 0.000 0.913 241 R CA -0.342 55.727 56.100 -0.053 0.000 1.040 241 R CB -0.415 29.857 30.300 -0.048 0.000 0.992 241 R HN 0.110 nan 8.270 nan 0.000 0.500 242 N N 0.650 119.331 118.700 -0.032 0.000 2.454 242 N HA -0.042 4.698 4.740 -0.000 0.000 0.254 242 N C 0.579 176.114 175.510 0.042 0.000 1.228 242 N CA 0.350 53.399 53.050 -0.001 0.000 0.900 242 N CB 0.981 39.456 38.487 -0.020 0.000 1.089 242 N HN -0.149 nan 8.380 nan 0.000 0.449 243 S N 1.453 117.188 115.700 0.058 0.000 2.399 243 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 243 S C 0.491 175.158 174.600 0.111 0.000 1.022 243 S CA 0.694 58.945 58.200 0.086 0.000 0.983 243 S CB -0.176 63.072 63.200 0.080 0.000 0.803 243 S HN 0.453 nan 8.310 nan 0.000 0.480 244 L N 2.196 123.483 121.223 0.107 0.000 2.282 244 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 244 L C 0.012 176.968 176.870 0.144 0.000 1.033 244 L CA -0.563 54.359 54.840 0.137 0.000 0.807 244 L CB 0.966 43.121 42.059 0.159 0.000 1.209 244 L HN 0.094 nan 8.230 nan 0.000 0.423 245 Q N 1.996 121.901 119.800 0.176 0.000 2.495 245 Q HA 0.385 4.725 4.340 -0.000 0.000 0.283 245 Q C -0.377 175.720 176.000 0.163 0.000 1.097 245 Q CA -0.872 55.053 55.803 0.204 0.000 0.836 245 Q CB 2.048 30.995 28.738 0.347 0.000 1.426 245 Q HN 0.418 nan 8.270 nan 0.000 0.459 246 K N -0.837 119.650 120.400 0.146 0.000 3.069 246 K HA -0.159 4.161 4.320 -0.000 0.000 0.267 246 K C -0.792 175.989 176.600 0.302 0.000 1.082 246 K CA 0.278 56.659 56.287 0.156 0.000 0.782 246 K CB -2.358 30.136 32.500 -0.008 0.000 1.230 246 K HN 0.559 nan 8.250 nan 0.000 0.488 247 C N 1.378 120.795 119.300 0.196 0.000 2.520 247 C HA 0.535 4.995 4.460 -0.000 0.000 0.369 247 C C 1.327 176.261 174.990 -0.093 0.000 1.244 247 C CA 0.284 59.364 59.018 0.104 0.000 1.677 247 C CB -0.455 27.258 27.740 -0.046 0.000 2.324 247 C HN 0.675 nan 8.230 nan 0.000 0.557 248 G N 0.817 109.541 108.800 -0.128 0.000 2.430 248 G HA2 0.488 4.447 3.960 -0.000 0.000 0.300 248 G HA3 0.488 4.447 3.960 -0.000 0.000 0.300 248 G C -0.740 174.100 174.900 -0.100 0.000 1.330 248 G CA -0.605 44.145 45.100 -0.583 0.000 0.813 248 G HN 0.782 nan 8.290 nan 0.000 0.487 249 H N -1.352 117.638 119.070 -0.133 0.000 2.794 249 H HA 0.056 4.612 4.556 -0.000 0.000 0.334 249 H C 0.407 175.887 175.328 0.252 0.000 1.154 249 H CA 1.100 57.262 56.048 0.189 0.000 1.129 249 H CB -1.017 28.939 29.762 0.323 0.000 1.600 249 H HN 1.437 nan 8.280 nan 0.000 0.410 250 A N 1.909 124.912 122.820 0.306 0.000 2.281 250 A HA 0.809 5.129 4.320 -0.000 0.000 0.329 250 A C 0.043 177.900 177.584 0.455 0.000 1.122 250 A CA 0.120 52.387 52.037 0.382 0.000 0.850 250 A CB 1.292 20.503 19.000 0.351 0.000 1.207 250 A HN 0.850 nan 8.150 nan 0.000 0.495 251 S N -0.318 115.591 115.700 0.349 0.000 2.564 251 S HA 0.676 5.146 4.470 -0.000 0.000 0.274 251 S C -1.152 173.515 174.600 0.113 0.000 1.124 251 S CA -0.630 57.724 58.200 0.257 0.000 0.869 251 S CB 1.265 64.558 63.200 0.154 0.000 1.105 251 S HN 1.168 nan 8.310 nan 0.000 0.472 252 L N 1.943 123.103 121.223 -0.104 0.000 2.317 252 L HA 0.866 5.206 4.340 -0.000 0.000 0.281 252 L C -0.908 175.944 176.870 -0.031 0.000 1.024 252 L CA -0.634 54.060 54.840 -0.243 0.000 0.810 252 L CB 1.696 43.199 42.059 -0.928 0.000 1.240 252 L HN 0.772 nan 8.230 nan 0.000 0.427 253 V N 4.968 124.985 119.914 0.172 0.000 2.656 253 V HA 0.428 4.547 4.120 -0.000 0.000 0.307 253 V C -1.106 175.123 176.094 0.224 0.000 1.051 253 V CA -0.487 61.959 62.300 0.244 0.000 0.893 253 V CB 1.729 33.742 31.823 0.315 0.000 0.999 253 V HN 0.912 nan 8.190 nan 0.000 0.426 254 H N 4.649 123.673 119.070 -0.076 0.000 2.581 254 H HA 0.446 5.002 4.556 -0.000 0.000 0.308 254 H C 0.212 175.435 175.328 -0.175 0.000 1.040 254 H CA -0.203 55.520 56.048 -0.542 0.000 1.231 254 H CB 1.189 30.415 29.762 -0.893 0.000 1.396 254 H HN 0.889 nan 8.280 nan 0.000 0.467 255 T N 1.380 115.848 114.554 -0.144 0.000 2.802 255 T HA -0.094 4.256 4.350 -0.000 0.000 0.305 255 T C 1.660 176.253 174.700 -0.179 0.000 1.053 255 T CA -0.517 61.580 62.100 -0.006 0.000 1.058 255 T CB 0.681 69.491 68.868 -0.097 0.000 0.988 255 T HN 0.815 nan 8.240 nan 0.000 0.539 256 H N 0.036 119.104 119.070 -0.004 0.000 2.561 256 H HA -0.022 4.534 4.556 -0.000 0.000 0.278 256 H C 1.235 176.505 175.328 -0.096 0.000 1.014 256 H CA 1.282 57.276 56.048 -0.090 0.000 1.211 256 H CB -1.070 28.679 29.762 -0.021 0.000 1.365 256 H HN 0.773 nan 8.280 nan 0.000 0.594 257 T N -2.075 112.183 114.554 -0.493 0.000 3.206 257 T HA 0.060 4.409 4.350 -0.000 0.000 0.253 257 T C 0.187 174.785 174.700 -0.170 0.000 1.042 257 T CA 0.185 62.087 62.100 -0.331 0.000 0.931 257 T CB -0.422 68.240 68.868 -0.342 0.000 1.029 257 T HN 0.255 nan 8.240 nan 0.000 0.564 258 D N 1.074 121.339 120.400 -0.225 0.000 2.689 258 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 258 D C -0.407 175.905 176.300 0.020 0.000 1.148 258 D CA 0.856 54.801 54.000 -0.092 0.000 0.656 258 D CB -1.243 39.591 40.800 0.057 0.000 1.050 258 D HN 0.798 nan 8.370 nan 0.000 0.426 259 E N -0.883 119.283 120.200 -0.056 0.000 2.320 259 E HA 0.674 5.024 4.350 -0.000 0.000 0.264 259 E C -0.532 176.073 176.600 0.008 0.000 0.923 259 E CA -0.908 55.542 56.400 0.084 0.000 0.796 259 E CB 1.062 30.881 29.700 0.199 0.000 1.262 259 E HN 0.141 nan 8.360 nan 0.000 0.428 260 W N 0.905 122.288 121.300 0.138 0.000 2.683 260 W HA 0.456 5.116 4.660 -0.000 0.000 0.329 260 W C -1.121 175.262 176.519 -0.226 0.000 1.037 260 W CA -0.369 57.043 57.345 0.111 0.000 1.232 260 W CB 0.981 30.540 29.460 0.165 0.000 1.390 260 W HN 0.406 nan 8.180 nan 0.000 0.465 261 Y N 2.401 122.872 120.300 0.285 0.000 2.553 261 Y HA 0.663 5.213 4.550 -0.000 0.000 0.347 261 Y C -0.929 175.076 175.900 0.175 0.000 1.019 261 Y CA -1.377 56.833 58.100 0.183 0.000 1.032 261 Y CB 2.142 40.672 38.460 0.118 0.000 1.284 261 Y HN 0.205 nan 8.280 nan 0.000 0.466 262 L N 2.426 123.832 121.223 0.306 0.000 2.406 262 L HA 0.876 5.216 4.340 -0.000 0.000 0.270 262 L C -0.781 176.261 176.870 0.287 0.000 0.982 262 L CA -0.410 54.583 54.840 0.255 0.000 0.843 262 L CB 0.981 43.172 42.059 0.220 0.000 1.225 262 L HN 0.701 nan 8.230 nan 0.000 0.412 263 A N 3.572 126.530 122.820 0.230 0.000 2.354 263 A HA 0.709 5.029 4.320 -0.000 0.000 0.269 263 A C -0.851 176.867 177.584 0.224 0.000 1.109 263 A CA 0.127 52.246 52.037 0.137 0.000 0.800 263 A CB 0.053 19.096 19.000 0.071 0.000 1.045 263 A HN 1.012 nan 8.150 nan 0.000 0.489 264 H N -0.867 118.260 119.070 0.095 0.000 3.014 264 H HA 0.581 5.137 4.556 -0.000 0.000 0.337 264 H C -0.895 174.491 175.328 0.096 0.000 1.320 264 H CA -1.042 55.080 56.048 0.125 0.000 1.128 264 H CB 0.226 30.056 29.762 0.113 0.000 1.862 264 H HN 0.775 nan 8.280 nan 0.000 0.536 265 L N 1.131 122.498 121.223 0.240 0.000 2.456 265 L HA 0.800 5.140 4.340 -0.000 0.000 0.257 265 L C -0.232 176.792 176.870 0.256 0.000 1.162 265 L CA -0.630 54.306 54.840 0.161 0.000 0.808 265 L CB 1.166 43.336 42.059 0.185 0.000 1.136 265 L HN 0.898 nan 8.230 nan 0.000 0.466 266 V N -2.274 117.728 119.914 0.146 0.000 3.206 266 V HA 1.030 5.150 4.120 -0.000 0.000 0.305 266 V C -0.215 175.951 176.094 0.121 0.000 1.257 266 V CA -0.028 62.375 62.300 0.172 0.000 1.057 266 V CB 1.207 33.117 31.823 0.145 0.000 1.075 266 V HN 1.222 nan 8.190 nan 0.000 0.443 267 G N 0.495 109.367 108.800 0.120 0.000 2.542 267 G HA2 0.726 4.686 3.960 -0.000 0.000 0.311 267 G HA3 0.726 4.686 3.960 -0.000 0.000 0.311 267 G C -1.105 173.902 174.900 0.178 0.000 1.298 267 G CA -1.077 44.098 45.100 0.124 0.000 0.973 267 G HN 0.795 nan 8.290 nan 0.000 0.487 268 R N 2.497 123.130 120.500 0.222 0.000 2.352 268 R HA 0.297 4.637 4.340 -0.000 0.000 0.304 268 R C -2.576 173.971 176.300 0.412 0.000 1.104 268 R CA -1.479 54.790 56.100 0.282 0.000 0.991 268 R CB 2.080 32.517 30.300 0.227 0.000 1.140 268 R HN 0.355 nan 8.270 nan 0.000 0.540 269 P HA 0.015 nan 4.420 nan 0.000 0.271 269 P C 0.103 177.506 177.300 0.171 0.000 1.218 269 P CA -0.186 63.077 63.100 0.271 0.000 0.780 269 P CB 0.712 32.535 31.700 0.205 0.000 0.901 270 L N 3.855 125.068 121.223 -0.016 0.000 2.492 270 L HA 0.074 4.414 4.340 -0.000 0.000 0.280 270 L C -1.618 175.198 176.870 -0.091 0.000 1.240 270 L CA -1.382 53.279 54.840 -0.298 0.000 0.831 270 L CB -0.930 40.990 42.059 -0.231 0.000 1.100 270 L HN 0.292 nan 8.230 nan 0.000 0.505 271 P HA -0.091 nan 4.420 nan 0.000 0.262 271 P C 0.419 177.713 177.300 -0.010 0.000 1.182 271 P CA 0.160 63.242 63.100 -0.029 0.000 0.761 271 P CB 0.697 32.376 31.700 -0.034 0.000 0.795 272 V N 3.072 122.987 119.914 0.002 0.000 3.129 272 V HA 0.151 4.271 4.120 -0.000 0.000 0.259 272 V C 1.039 177.134 176.094 0.002 0.000 1.116 272 V CA 1.822 64.127 62.300 0.009 0.000 1.127 272 V CB -1.282 30.532 31.823 -0.015 0.000 0.742 272 V HN 0.944 nan 8.190 nan 0.000 0.474 273 G N 1.152 109.947 108.800 -0.007 0.000 2.598 273 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.244 273 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.244 273 G C -0.009 174.884 174.900 -0.012 0.000 1.302 273 G CA 0.290 45.384 45.100 -0.010 0.000 0.903 273 G HN 0.736 nan 8.290 nan 0.000 0.575 274 N N 1.892 120.584 118.700 -0.013 0.000 3.178 274 N HA 0.301 5.041 4.740 -0.000 0.000 0.300 274 N C -0.142 175.359 175.510 -0.015 0.000 1.242 274 N CA 0.374 53.416 53.050 -0.015 0.000 1.192 274 N CB -0.201 38.278 38.487 -0.014 0.000 1.463 274 N HN 0.491 nan 8.380 nan 0.000 0.539 275 Q N 0.696 120.485 119.800 -0.018 0.000 2.421 275 Q HA 0.457 4.797 4.340 -0.000 0.000 0.280 275 Q C -2.584 173.398 176.000 -0.030 0.000 1.085 275 Q CA -1.750 54.042 55.803 -0.018 0.000 0.807 275 Q CB 1.666 30.398 28.738 -0.009 0.000 1.405 275 Q HN 0.320 nan 8.270 nan 0.000 0.419 276 P HA -0.017 nan 4.420 nan 0.000 0.261 276 P C 0.728 177.989 177.300 -0.065 0.000 1.203 276 P CA 0.177 63.250 63.100 -0.044 0.000 0.767 276 P CB 0.636 32.313 31.700 -0.039 0.000 0.785 277 V N 4.511 124.381 119.914 -0.073 0.000 2.759 277 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 277 V C 1.887 177.900 176.094 -0.135 0.000 1.080 277 V CA 1.451 63.692 62.300 -0.098 0.000 1.101 277 V CB -0.580 31.190 31.823 -0.087 0.000 0.698 277 V HN 0.454 nan 8.190 nan 0.000 0.477 278 L N -0.523 120.628 121.223 -0.121 0.000 2.307 278 L HA 0.035 4.375 4.340 -0.000 0.000 0.211 278 L C 2.430 179.225 176.870 -0.126 0.000 1.099 278 L CA 1.483 56.240 54.840 -0.138 0.000 0.816 278 L CB -0.321 41.673 42.059 -0.108 0.000 0.952 278 L HN 0.402 nan 8.230 nan 0.000 0.455 279 E N 0.556 120.696 120.200 -0.101 0.000 2.102 279 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 279 E C 0.586 177.112 176.600 -0.122 0.000 0.971 279 E CA 0.373 56.723 56.400 -0.084 0.000 0.821 279 E CB 0.407 30.075 29.700 -0.053 0.000 0.777 279 E HN 0.431 nan 8.360 nan 0.000 0.460 280 Q N 1.019 120.738 119.800 -0.135 0.000 2.563 280 Q HA 0.233 4.573 4.340 -0.000 0.000 0.232 280 Q C 0.304 176.148 176.000 -0.261 0.000 1.106 280 Q CA -0.482 55.221 55.803 -0.166 0.000 0.913 280 Q CB 1.110 29.803 28.738 -0.075 0.000 1.175 280 Q HN 0.025 nan 8.270 nan 0.000 0.540 281 R N 0.739 120.973 120.500 -0.444 0.000 2.189 281 R HA 0.081 4.421 4.340 -0.000 0.000 0.218 281 R C 0.718 176.632 176.300 -0.643 0.000 1.074 281 R CA 0.767 56.413 56.100 -0.756 0.000 0.991 281 R CB 0.128 29.524 30.300 -1.506 0.000 0.883 281 R HN 0.739 nan 8.270 nan 0.000 0.457 282 G N -0.588 107.963 108.800 -0.415 0.000 2.335 282 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.592 282 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.592 282 G C -1.805 173.016 174.900 -0.133 0.000 1.442 282 G CA -0.996 44.031 45.100 -0.121 0.000 0.976 282 G HN 0.046 nan 8.290 nan 0.000 0.652 283 Y N -0.713 119.663 120.300 0.127 0.000 2.352 283 Y HA 0.557 5.106 4.550 -0.000 0.000 0.339 283 Y C 0.673 176.663 175.900 0.150 0.000 0.992 283 Y CA -0.609 57.570 58.100 0.132 0.000 1.100 283 Y CB 2.118 40.616 38.460 0.065 0.000 1.192 283 Y HN 0.659 nan 8.280 nan 0.000 0.458 284 C N 5.970 125.457 119.300 0.312 0.000 2.357 284 C HA 0.218 4.678 4.460 -0.000 0.000 0.300 284 C C -1.188 173.971 174.990 0.282 0.000 1.074 284 C CA -1.404 57.796 59.018 0.303 0.000 1.566 284 C CB 0.059 27.947 27.740 0.247 0.000 1.791 284 C HN 0.673 nan 8.230 nan 0.000 0.415 285 P HA -0.059 nan 4.420 nan 0.000 0.223 285 P C 0.956 178.377 177.300 0.200 0.000 1.151 285 P CA 1.154 64.365 63.100 0.185 0.000 0.787 285 P CB 0.233 32.066 31.700 0.221 0.000 0.788 286 L N -1.328 120.093 121.223 0.331 0.000 2.627 286 L HA 0.189 4.529 4.340 -0.000 0.000 0.233 286 L C 1.571 178.551 176.870 0.183 0.000 1.144 286 L CA 0.322 55.306 54.840 0.240 0.000 0.892 286 L CB -1.352 40.826 42.059 0.198 0.000 1.039 286 L HN 0.094 nan 8.230 nan 0.000 0.442 287 G N 1.349 110.269 108.800 0.200 0.000 2.552 287 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.265 287 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.265 287 G C -0.082 174.924 174.900 0.176 0.000 1.234 287 G CA -0.286 44.930 45.100 0.193 0.000 0.944 287 G HN 0.388 nan 8.290 nan 0.000 0.568 288 R N 1.048 121.659 120.500 0.185 0.000 2.294 288 R HA 0.556 4.896 4.340 -0.000 0.000 0.319 288 R C 0.135 176.499 176.300 0.107 0.000 0.984 288 R CA -0.399 55.782 56.100 0.135 0.000 0.861 288 R CB 1.493 31.862 30.300 0.115 0.000 1.104 288 R HN 0.654 nan 8.270 nan 0.000 0.451 289 E N 0.563 120.792 120.200 0.049 0.000 2.303 289 E HA 0.372 4.722 4.350 -0.000 0.000 0.254 289 E C -0.631 175.918 176.600 -0.085 0.000 0.979 289 E CA -0.891 55.492 56.400 -0.029 0.000 0.843 289 E CB 1.816 31.495 29.700 -0.035 0.000 1.245 289 E HN 0.286 nan 8.360 nan 0.000 0.413 290 T N 0.816 115.261 114.554 -0.181 0.000 2.797 290 T HA 0.457 4.807 4.350 -0.000 0.000 0.279 290 T C -0.638 173.875 174.700 -0.312 0.000 0.991 290 T CA -0.508 61.440 62.100 -0.254 0.000 0.979 290 T CB 1.263 69.937 68.868 -0.324 0.000 0.943 290 T HN 0.246 nan 8.240 nan 0.000 0.444 291 S N 2.177 117.623 115.700 -0.423 0.000 2.677 291 S HA 0.790 5.260 4.470 -0.000 0.000 0.304 291 S C -0.951 173.418 174.600 -0.386 0.000 1.108 291 S CA -0.767 57.191 58.200 -0.403 0.000 0.944 291 S CB 1.512 64.476 63.200 -0.392 0.000 1.127 291 S HN 0.709 nan 8.310 nan 0.000 0.511 292 I N 1.352 121.853 120.570 -0.116 0.000 2.656 292 I HA 0.412 4.581 4.170 -0.000 0.000 0.292 292 I C -1.609 174.648 176.117 0.233 0.000 1.144 292 I CA -0.447 60.904 61.300 0.084 0.000 1.038 292 I CB 1.657 39.711 38.000 0.091 0.000 1.244 292 I HN 0.427 nan 8.210 nan 0.000 0.420 293 Q N 5.746 125.733 119.800 0.313 0.000 2.348 293 Q HA 0.484 4.824 4.340 -0.000 0.000 0.271 293 Q C -0.888 175.226 176.000 0.189 0.000 1.067 293 Q CA -0.785 55.166 55.803 0.248 0.000 0.839 293 Q CB 2.354 31.206 28.738 0.191 0.000 1.354 293 Q HN 0.614 nan 8.270 nan 0.000 0.447 294 R N 1.251 121.768 120.500 0.027 0.000 2.441 294 R HA 0.397 4.737 4.340 -0.000 0.000 0.284 294 R C -0.390 175.785 176.300 -0.208 0.000 1.070 294 R CA -0.280 55.621 56.100 -0.332 0.000 1.047 294 R CB 0.544 30.694 30.300 -0.251 0.000 1.016 294 R HN 0.438 nan 8.270 nan 0.000 0.477 295 I N 3.229 123.648 120.570 -0.252 0.000 2.493 295 I HA 0.273 4.443 4.170 -0.000 0.000 0.298 295 I C 0.096 176.102 176.117 -0.185 0.000 0.998 295 I CA -0.332 60.845 61.300 -0.205 0.000 1.137 295 I CB 1.610 39.491 38.000 -0.197 0.000 1.310 295 I HN 0.779 nan 8.210 nan 0.000 0.445 296 E N 4.999 125.046 120.200 -0.256 0.000 2.336 296 E HA 0.442 4.792 4.350 -0.000 0.000 0.267 296 E C -2.039 174.351 176.600 -0.350 0.000 0.906 296 E CA -0.636 55.670 56.400 -0.156 0.000 0.781 296 E CB 1.894 31.571 29.700 -0.039 0.000 1.261 296 E HN 0.394 nan 8.360 nan 0.000 0.436 297 W N 1.597 122.814 121.300 -0.138 0.000 2.529 297 W HA 0.523 5.183 4.660 -0.000 0.000 0.321 297 W C -1.052 175.433 176.519 -0.057 0.000 1.047 297 W CA -0.519 56.734 57.345 -0.152 0.000 1.216 297 W CB 2.010 31.322 29.460 -0.247 0.000 1.357 297 W HN 0.198 nan 8.180 nan 0.000 0.489 298 V N 3.883 123.905 119.914 0.181 0.000 2.482 298 V HA 0.192 4.312 4.120 -0.000 0.000 0.295 298 V C -0.479 175.741 176.094 0.211 0.000 1.026 298 V CA -1.091 61.302 62.300 0.155 0.000 0.856 298 V CB 1.576 33.456 31.823 0.094 0.000 1.001 298 V HN 0.671 nan 8.190 nan 0.000 0.424 299 D N 3.983 124.485 120.400 0.170 0.000 2.772 299 D HA -0.189 4.451 4.640 -0.000 0.000 0.233 299 D C 0.777 177.140 176.300 0.104 0.000 1.143 299 D CA 1.260 55.355 54.000 0.159 0.000 0.700 299 D CB -0.827 40.102 40.800 0.214 0.000 1.076 299 D HN 0.846 nan 8.370 nan 0.000 0.430 300 N N -2.356 116.419 118.700 0.126 0.000 2.782 300 N HA -0.251 4.489 4.740 -0.000 0.000 0.251 300 N C -0.701 174.788 175.510 -0.034 0.000 1.101 300 N CA 1.338 54.432 53.050 0.074 0.000 0.764 300 N CB -1.520 36.956 38.487 -0.018 0.000 1.122 300 N HN 0.542 nan 8.380 nan 0.000 0.561 301 W N 0.813 122.237 121.300 0.206 0.000 2.666 301 W HA 0.492 5.152 4.660 -0.000 0.000 0.334 301 W C -2.020 174.318 176.519 -0.301 0.000 1.051 301 W CA -1.733 55.623 57.345 0.018 0.000 1.224 301 W CB 1.379 30.807 29.460 -0.053 0.000 1.405 301 W HN -0.175 nan 8.180 nan 0.000 0.513 302 P HA 0.329 nan 4.420 nan 0.000 0.277 302 P C -0.566 176.460 177.300 -0.457 0.000 1.240 302 P CA -0.246 62.233 63.100 -1.034 0.000 0.798 302 P CB 1.121 32.125 31.700 -1.160 0.000 0.979 303 R N 0.753 121.000 120.500 -0.421 0.000 2.584 303 R HA 0.365 4.704 4.340 -0.000 0.000 0.276 303 R C -1.156 175.024 176.300 -0.200 0.000 1.046 303 R CA -1.103 54.856 56.100 -0.236 0.000 0.906 303 R CB 1.576 31.782 30.300 -0.157 0.000 1.215 303 R HN 0.204 nan 8.270 nan 0.000 0.449 304 V N 3.195 123.028 119.914 -0.134 0.000 2.439 304 V HA 0.093 4.213 4.120 -0.000 0.000 0.271 304 V C 0.776 176.831 176.094 -0.065 0.000 1.040 304 V CA -0.580 61.667 62.300 -0.089 0.000 1.002 304 V CB 1.123 32.910 31.823 -0.060 0.000 1.000 304 V HN 0.389 nan 8.190 nan 0.000 0.477 305 V N 5.595 125.473 119.914 -0.060 0.000 2.617 305 V HA 0.361 4.481 4.120 -0.000 0.000 0.304 305 V C 1.488 177.579 176.094 -0.005 0.000 1.040 305 V CA 1.581 63.861 62.300 -0.033 0.000 1.149 305 V CB 0.154 31.958 31.823 -0.032 0.000 0.914 305 V HN 1.274 nan 8.190 nan 0.000 0.487 306 G N 3.010 111.809 108.800 -0.000 0.000 2.195 306 G HA2 0.183 4.143 3.960 -0.000 0.000 0.246 306 G HA3 0.183 4.143 3.960 -0.000 0.000 0.246 306 G C 0.739 175.648 174.900 0.014 0.000 0.984 306 G CA -0.101 45.007 45.100 0.014 0.000 0.633 306 G HN 2.449 nan 8.290 nan 0.000 0.525 307 G N -1.097 107.705 108.800 0.002 0.000 2.640 307 G HA2 0.218 4.178 3.960 -0.000 0.000 0.686 307 G HA3 0.218 4.178 3.960 -0.000 0.000 0.686 307 G C 0.334 175.241 174.900 0.013 0.000 1.229 307 G CA 0.439 45.544 45.100 0.008 0.000 0.796 307 G HN 0.689 nan 8.290 nan 0.000 0.654 308 K N 0.327 120.738 120.400 0.018 0.000 2.218 308 K HA -0.208 4.111 4.320 -0.000 0.000 0.205 308 K C 2.671 179.301 176.600 0.050 0.000 1.046 308 K CA 1.918 58.219 56.287 0.024 0.000 0.933 308 K CB -0.041 32.488 32.500 0.049 0.000 0.728 308 K HN 0.663 nan 8.250 nan 0.000 0.454 309 Q N 0.765 120.614 119.800 0.082 0.000 2.364 309 Q HA -0.055 4.285 4.340 -0.000 0.000 0.207 309 Q C 0.555 176.565 176.000 0.016 0.000 0.970 309 Q CA 1.372 57.197 55.803 0.037 0.000 0.888 309 Q CB -0.337 28.401 28.738 -0.000 0.000 0.951 309 Q HN 0.210 nan 8.270 nan 0.000 0.469 310 G N 0.583 109.394 108.800 0.018 0.000 2.862 310 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 310 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 310 G C -0.839 174.115 174.900 0.089 0.000 1.134 310 G CA -0.062 45.072 45.100 0.058 0.000 0.791 310 G HN 0.328 nan 8.290 nan 0.000 0.592 311 S N 0.511 116.274 115.700 0.105 0.000 2.578 311 S HA 0.624 5.094 4.470 -0.000 0.000 0.301 311 S C 1.368 176.027 174.600 0.098 0.000 1.091 311 S CA -0.202 58.051 58.200 0.088 0.000 1.032 311 S CB 2.137 65.381 63.200 0.073 0.000 1.064 311 S HN 1.026 nan 8.310 nan 0.000 0.508 312 V N 1.493 121.454 119.914 0.077 0.000 2.407 312 V HA 0.020 4.139 4.120 -0.000 0.000 0.245 312 V C 0.439 176.573 176.094 0.066 0.000 1.041 312 V CA 1.095 63.436 62.300 0.069 0.000 1.040 312 V CB -0.285 31.572 31.823 0.057 0.000 0.671 312 V HN 0.684 nan 8.190 nan 0.000 0.455 313 N N 0.567 119.305 118.700 0.064 0.000 2.424 313 N HA 0.490 5.230 4.740 -0.000 0.000 0.271 313 N C -1.097 174.459 175.510 0.076 0.000 0.985 313 N CA 0.060 53.148 53.050 0.062 0.000 0.921 313 N CB 2.524 41.041 38.487 0.049 0.000 1.149 313 N HN 0.030 nan 8.380 nan 0.000 0.492 314 V N 1.041 121.010 119.914 0.092 0.000 2.638 314 V HA 0.181 4.301 4.120 -0.000 0.000 0.306 314 V C 0.263 176.440 176.094 0.137 0.000 1.052 314 V CA -0.985 61.390 62.300 0.126 0.000 0.885 314 V CB 2.451 34.379 31.823 0.175 0.000 0.999 314 V HN 0.617 nan 8.190 nan 0.000 0.424 315 E N 3.291 123.575 120.200 0.140 0.000 2.493 315 E HA 0.304 4.654 4.350 -0.000 0.000 0.255 315 E C 0.196 176.925 176.600 0.215 0.000 0.999 315 E CA -0.077 56.406 56.400 0.139 0.000 0.934 315 E CB 0.882 30.652 29.700 0.116 0.000 0.940 315 E HN 0.865 nan 8.360 nan 0.000 0.473 316 A N 6.205 129.094 122.820 0.115 0.000 2.351 316 A HA 0.400 4.720 4.320 -0.000 0.000 0.257 316 A C -2.151 175.467 177.584 0.057 0.000 1.087 316 A CA -1.312 50.745 52.037 0.034 0.000 0.798 316 A CB 0.245 19.221 19.000 -0.040 0.000 1.033 316 A HN 0.616 nan 8.150 nan 0.000 0.488 317 P HA 0.133 nan 4.420 nan 0.000 0.273 317 P C -0.900 176.367 177.300 -0.054 0.000 1.250 317 P CA -0.266 62.824 63.100 -0.016 0.000 0.793 317 P CB 0.405 31.983 31.700 -0.203 0.000 1.011 318 K N 1.974 122.346 120.400 -0.046 0.000 2.187 318 K HA 0.399 4.719 4.320 -0.000 0.000 0.242 318 K C 0.014 176.567 176.600 -0.078 0.000 1.179 318 K CA -0.012 56.245 56.287 -0.050 0.000 1.097 318 K CB -0.924 31.558 32.500 -0.029 0.000 1.634 318 K HN 0.465 nan 8.250 nan 0.000 0.335 319 I N 1.943 122.465 120.570 -0.080 0.000 2.619 319 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 319 I C -2.249 173.829 176.117 -0.065 0.000 1.100 319 I CA -2.520 58.746 61.300 -0.057 0.000 1.043 319 I CB 2.271 40.235 38.000 -0.061 0.000 1.239 319 I HN 0.093 nan 8.210 nan 0.000 0.420 320 P HA 0.040 nan 4.420 nan 0.000 0.264 320 P C -0.434 176.794 177.300 -0.119 0.000 1.193 320 P CA -0.051 63.005 63.100 -0.075 0.000 0.763 320 P CB 0.476 32.139 31.700 -0.060 0.000 0.810 321 E N 1.570 121.687 120.200 -0.139 0.000 2.392 321 E HA 0.191 4.541 4.350 -0.000 0.000 0.264 321 E C -0.966 175.474 176.600 -0.267 0.000 1.024 321 E CA -0.161 56.123 56.400 -0.194 0.000 0.903 321 E CB 0.500 30.098 29.700 -0.170 0.000 0.963 321 E HN 0.121 nan 8.360 nan 0.000 0.432 322 V N 5.311 124.987 119.914 -0.397 0.000 2.488 322 V HA 0.238 4.358 4.120 -0.000 0.000 0.293 322 V C -0.319 175.197 176.094 -0.963 0.000 1.027 322 V CA -0.793 61.134 62.300 -0.621 0.000 0.862 322 V CB 1.571 32.998 31.823 -0.660 0.000 1.008 322 V HN 0.614 nan 8.190 nan 0.000 0.428 323 K N 3.055 122.979 120.400 -0.793 0.000 2.090 323 K HA 0.616 4.935 4.320 -0.000 0.000 0.249 323 K C -1.214 174.836 176.600 -0.915 0.000 0.995 323 K CA -0.421 55.422 56.287 -0.741 0.000 0.914 323 K CB 1.659 33.952 32.500 -0.345 0.000 1.057 323 K HN 0.564 nan 8.250 nan 0.000 0.462 324 W N 0.545 121.743 121.300 -0.169 0.000 2.761 324 W HA 0.269 4.928 4.660 -0.000 0.000 0.340 324 W C 0.021 176.480 176.519 -0.099 0.000 1.072 324 W CA -0.833 56.390 57.345 -0.204 0.000 1.215 324 W CB 1.146 30.421 29.460 -0.309 0.000 1.420 324 W HN 0.451 nan 8.180 nan 0.000 0.519 325 E N 2.057 122.366 120.200 0.182 0.000 2.418 325 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 325 E C 0.071 176.741 176.600 0.118 0.000 1.070 325 E CA 0.182 56.643 56.400 0.101 0.000 0.931 325 E CB 0.534 30.284 29.700 0.083 0.000 0.954 325 E HN 0.137 nan 8.360 nan 0.000 0.439 326 K N 0.854 121.273 120.400 0.032 0.000 2.485 326 K HA -0.030 4.290 4.320 -0.000 0.000 0.277 326 K C 0.736 177.346 176.600 0.017 0.000 0.990 326 K CA 0.884 57.161 56.287 -0.017 0.000 0.994 326 K CB 0.393 32.757 32.500 -0.226 0.000 0.906 326 K HN 0.671 nan 8.250 nan 0.000 0.488 327 T N -0.514 114.101 114.554 0.103 0.000 3.144 327 T HA 0.051 4.401 4.350 -0.000 0.000 0.249 327 T C -0.052 174.756 174.700 0.180 0.000 1.089 327 T CA -0.013 62.169 62.100 0.136 0.000 0.989 327 T CB -0.360 68.594 68.868 0.143 0.000 0.992 327 T HN 0.558 nan 8.240 nan 0.000 0.540 328 Y N -1.525 118.779 120.300 0.007 0.000 2.615 328 Y HA 0.771 5.321 4.550 -0.000 0.000 0.341 328 Y C -1.525 174.387 175.900 0.020 0.000 1.089 328 Y CA -2.196 55.898 58.100 -0.010 0.000 1.049 328 Y CB 0.740 39.158 38.460 -0.069 0.000 1.296 328 Y HN -0.203 nan 8.280 nan 0.000 0.470 329 D N 1.467 121.873 120.400 0.009 0.000 2.175 329 D HA 0.184 4.824 4.640 -0.000 0.000 0.248 329 D C 0.354 176.720 176.300 0.111 0.000 1.047 329 D CA -0.329 53.641 54.000 -0.050 0.000 0.883 329 D CB 1.925 42.739 40.800 0.022 0.000 1.180 329 D HN 0.836 nan 8.370 nan 0.000 0.438 330 E N 0.849 121.060 120.200 0.018 0.000 2.118 330 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 330 E C 0.491 177.177 176.600 0.143 0.000 0.992 330 E CA 0.992 57.482 56.400 0.150 0.000 0.804 330 E CB 0.257 29.979 29.700 0.036 0.000 0.741 330 E HN 0.200 nan 8.360 nan 0.000 0.458 331 K N 1.754 122.196 120.400 0.069 0.000 2.389 331 K HA 0.048 4.368 4.320 -0.000 0.000 0.261 331 K C -1.322 175.316 176.600 0.064 0.000 1.014 331 K CA -0.392 55.924 56.287 0.048 0.000 0.920 331 K CB 1.006 33.476 32.500 -0.050 0.000 1.149 331 K HN -0.224 nan 8.250 nan 0.000 0.444 332 D N 3.401 123.860 120.400 0.099 0.000 2.339 332 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 332 D C -0.240 175.988 176.300 -0.120 0.000 1.183 332 D CA -0.103 53.895 54.000 -0.002 0.000 0.859 332 D CB 0.877 41.676 40.800 -0.002 0.000 1.067 332 D HN 0.593 nan 8.370 nan 0.000 0.484 333 N N 2.831 121.521 118.700 -0.016 0.000 2.383 333 N HA 0.038 4.778 4.740 -0.000 0.000 0.192 333 N C -0.318 175.307 175.510 0.192 0.000 1.141 333 N CA -0.243 52.857 53.050 0.084 0.000 0.851 333 N CB -0.120 38.424 38.487 0.096 0.000 0.976 333 N HN 0.334 nan 8.380 nan 0.000 0.465 334 F N 0.143 120.220 119.950 0.211 0.000 3.067 334 F HA -0.250 4.277 4.527 -0.000 0.000 0.279 334 F C 0.498 176.373 175.800 0.126 0.000 0.945 334 F CA 0.205 58.304 58.000 0.166 0.000 0.948 334 F CB -1.757 37.337 39.000 0.158 0.000 0.898 334 F HN 0.212 nan 8.300 nan 0.000 0.746 335 D N -1.113 119.438 120.400 0.253 0.000 2.360 335 D HA 0.092 4.732 4.640 -0.000 0.000 0.210 335 D C 1.167 177.556 176.300 0.147 0.000 1.047 335 D CA 0.931 55.034 54.000 0.171 0.000 0.854 335 D CB 0.482 41.357 40.800 0.126 0.000 0.936 335 D HN 0.308 nan 8.370 nan 0.000 0.514 336 S N 0.235 116.036 115.700 0.169 0.000 2.621 336 S HA 0.208 4.678 4.470 -0.000 0.000 0.302 336 S C 0.499 175.180 174.600 0.134 0.000 1.093 336 S CA -0.697 57.584 58.200 0.135 0.000 1.017 336 S CB 1.592 64.871 63.200 0.132 0.000 1.077 336 S HN -0.020 nan 8.310 nan 0.000 0.517 337 D N 1.502 121.962 120.400 0.101 0.000 2.355 337 D HA 0.051 4.690 4.640 -0.000 0.000 0.218 337 D C 0.331 176.682 176.300 0.085 0.000 1.004 337 D CA 0.473 54.524 54.000 0.085 0.000 0.880 337 D CB -0.021 40.818 40.800 0.065 0.000 0.911 337 D HN 0.409 nan 8.370 nan 0.000 0.528 338 K N 0.598 121.059 120.400 0.101 0.000 2.274 338 K HA 0.279 4.599 4.320 -0.000 0.000 0.262 338 K C -0.871 175.815 176.600 0.142 0.000 0.961 338 K CA -0.975 55.372 56.287 0.099 0.000 0.833 338 K CB 1.368 33.919 32.500 0.085 0.000 1.102 338 K HN -0.059 nan 8.250 nan 0.000 0.436 339 L N 4.301 125.605 121.223 0.136 0.000 2.453 339 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 339 L C 0.412 177.437 176.870 0.258 0.000 1.182 339 L CA 0.412 55.377 54.840 0.207 0.000 0.858 339 L CB 0.478 42.604 42.059 0.111 0.000 1.120 339 L HN 0.711 nan 8.230 nan 0.000 0.474 340 N N 3.703 122.646 118.700 0.405 0.000 2.353 340 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 340 N C 1.279 176.867 175.510 0.129 0.000 1.240 340 N CA 0.315 53.506 53.050 0.236 0.000 0.862 340 N CB 0.485 39.047 38.487 0.124 0.000 1.086 340 N HN 0.851 nan 8.380 nan 0.000 0.453 341 I N 3.191 123.795 120.570 0.056 0.000 2.567 341 I HA -0.231 3.939 4.170 -0.000 0.000 0.257 341 I C 1.331 177.439 176.117 -0.016 0.000 1.184 341 I CA 0.953 62.277 61.300 0.040 0.000 1.451 341 I CB -0.050 37.980 38.000 0.049 0.000 1.089 341 I HN 0.531 nan 8.210 nan 0.000 0.441 342 N N 0.203 118.816 118.700 -0.145 0.000 2.467 342 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 342 N C -0.203 175.085 175.510 -0.370 0.000 1.106 342 N CA 0.448 53.316 53.050 -0.303 0.000 0.892 342 N CB 0.149 38.348 38.487 -0.480 0.000 0.969 342 N HN 0.161 nan 8.380 nan 0.000 0.454 343 F N 1.470 121.333 119.950 -0.144 0.000 2.394 343 F HA 0.335 4.862 4.527 -0.000 0.000 0.340 343 F C 0.832 176.546 175.800 -0.143 0.000 1.105 343 F CA -0.431 57.468 58.000 -0.168 0.000 1.124 343 F CB 1.092 40.006 39.000 -0.143 0.000 1.145 343 F HN -0.239 nan 8.300 nan 0.000 0.505 344 Q N 0.783 120.650 119.800 0.111 0.000 2.552 344 Q HA 0.736 5.076 4.340 -0.000 0.000 0.289 344 Q C -0.952 175.117 176.000 0.116 0.000 1.097 344 Q CA -1.111 54.752 55.803 0.100 0.000 0.812 344 Q CB 2.590 31.434 28.738 0.175 0.000 1.460 344 Q HN 0.717 nan 8.270 nan 0.000 0.452 345 S N -0.721 115.071 115.700 0.152 0.000 2.704 345 S HA 0.633 5.103 4.470 -0.000 0.000 0.296 345 S C -0.877 173.674 174.600 -0.082 0.000 1.138 345 S CA -0.899 57.288 58.200 -0.021 0.000 0.875 345 S CB 0.605 63.751 63.200 -0.089 0.000 1.151 345 S HN 0.470 nan 8.310 nan 0.000 0.500 346 L N 2.119 123.135 121.223 -0.345 0.000 2.278 346 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 346 L C 1.214 177.918 176.870 -0.278 0.000 1.072 346 L CA -0.367 54.178 54.840 -0.491 0.000 0.819 346 L CB 0.238 41.976 42.059 -0.535 0.000 1.176 346 L HN 0.927 nan 8.230 nan 0.000 0.435 347 R N 1.374 121.756 120.500 -0.197 0.000 2.991 347 R HA -0.249 4.091 4.340 -0.000 0.000 0.236 347 R C 0.126 176.271 176.300 -0.258 0.000 0.788 347 R CA 2.097 58.110 56.100 -0.145 0.000 1.764 347 R CB -1.321 28.851 30.300 -0.213 0.000 1.289 347 R HN 0.732 nan 8.270 nan 0.000 0.583 348 I N -2.013 118.267 120.570 -0.483 0.000 2.934 348 I HA 0.625 4.795 4.170 -0.000 0.000 0.306 348 I C -2.727 172.720 176.117 -1.116 0.000 1.110 348 I CA -3.037 57.774 61.300 -0.815 0.000 1.019 348 I CB 2.361 40.114 38.000 -0.411 0.000 1.227 348 I HN -0.295 nan 8.210 nan 0.000 0.434 349 P HA 0.189 nan 4.420 nan 0.000 0.265 349 P C -0.515 176.616 177.300 -0.281 0.000 1.193 349 P CA 0.044 62.781 63.100 -0.604 0.000 0.765 349 P CB 0.460 31.974 31.700 -0.310 0.000 0.823 350 L N 2.506 123.650 121.223 -0.132 0.000 2.461 350 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 350 L C 1.231 178.065 176.870 -0.060 0.000 1.197 350 L CA 0.570 55.360 54.840 -0.083 0.000 0.836 350 L CB 0.141 42.172 42.059 -0.047 0.000 1.105 350 L HN 0.497 nan 8.230 nan 0.000 0.477 351 T N -2.318 112.206 114.554 -0.049 0.000 2.907 351 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 351 T C 0.612 175.306 174.700 -0.010 0.000 1.066 351 T CA -0.913 61.165 62.100 -0.036 0.000 1.012 351 T CB 1.723 70.559 68.868 -0.053 0.000 1.184 351 T HN 0.479 nan 8.240 nan 0.000 0.522 352 E N 0.652 120.847 120.200 -0.009 0.000 2.333 352 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 352 E C 1.146 177.724 176.600 -0.037 0.000 1.007 352 E CA 0.645 57.054 56.400 0.015 0.000 0.845 352 E CB -0.169 29.530 29.700 -0.002 0.000 0.766 352 E HN 0.492 nan 8.360 nan 0.000 0.507 353 N N 0.025 118.664 118.700 -0.102 0.000 2.463 353 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 353 N C 1.619 177.089 175.510 -0.066 0.000 1.078 353 N CA 0.367 53.280 53.050 -0.228 0.000 0.902 353 N CB 0.362 38.744 38.487 -0.174 0.000 0.970 353 N HN 0.278 nan 8.380 nan 0.000 0.451 354 I N -0.734 119.882 120.570 0.076 0.000 3.194 354 I HA 0.230 4.400 4.170 -0.000 0.000 0.271 354 I C 0.447 176.687 176.117 0.205 0.000 1.150 354 I CA 0.082 61.462 61.300 0.133 0.000 1.440 354 I CB 0.317 38.328 38.000 0.018 0.000 1.276 354 I HN -0.105 nan 8.210 nan 0.000 0.457 355 A N -0.053 122.851 122.820 0.140 0.000 2.488 355 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 355 A C -0.840 176.782 177.584 0.063 0.000 1.044 355 A CA -0.328 51.727 52.037 0.030 0.000 0.693 355 A CB 1.811 20.758 19.000 -0.088 0.000 1.272 355 A HN -0.023 nan 8.150 nan 0.000 0.402 356 S N 1.164 116.872 115.700 0.014 0.000 2.548 356 S HA 0.571 5.041 4.470 -0.000 0.000 0.276 356 S C -0.136 174.442 174.600 -0.036 0.000 1.129 356 S CA -0.527 57.699 58.200 0.042 0.000 0.931 356 S CB 0.968 64.264 63.200 0.161 0.000 1.068 356 S HN 0.655 nan 8.310 nan 0.000 0.480 357 L N 4.174 125.388 121.223 -0.014 0.000 2.616 357 L HA 0.364 4.704 4.340 -0.000 0.000 0.229 357 L C 1.937 178.831 176.870 0.039 0.000 1.110 357 L CA 0.181 55.020 54.840 -0.001 0.000 0.884 357 L CB 0.035 42.113 42.059 0.031 0.000 1.115 357 L HN 0.583 nan 8.230 nan 0.000 0.481 358 K N -0.020 120.408 120.400 0.045 0.000 2.308 358 K HA 0.163 4.482 4.320 -0.000 0.000 0.197 358 K C 2.161 178.796 176.600 0.060 0.000 1.049 358 K CA 0.730 57.050 56.287 0.054 0.000 0.991 358 K CB 0.249 32.779 32.500 0.050 0.000 0.836 358 K HN 0.188 nan 8.250 nan 0.000 0.500 359 A N 1.776 124.638 122.820 0.070 0.000 1.933 359 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 359 A C 1.092 178.714 177.584 0.064 0.000 1.175 359 A CA 1.253 53.340 52.037 0.083 0.000 0.628 359 A CB 0.019 19.099 19.000 0.134 0.000 0.814 359 A HN 0.106 nan 8.150 nan 0.000 0.444 360 K N -0.009 120.423 120.400 0.054 0.000 2.705 360 K HA 0.289 4.609 4.320 -0.000 0.000 0.238 360 K C -0.950 175.694 176.600 0.074 0.000 0.996 360 K CA -0.607 55.717 56.287 0.062 0.000 1.007 360 K CB 0.783 33.320 32.500 0.062 0.000 1.206 360 K HN 0.128 nan 8.250 nan 0.000 0.488 361 K N 1.824 122.270 120.400 0.076 0.000 2.485 361 K HA 0.104 4.424 4.320 -0.000 0.000 0.277 361 K C 0.849 177.514 176.600 0.109 0.000 0.990 361 K CA 1.913 58.252 56.287 0.087 0.000 0.994 361 K CB 0.368 32.914 32.500 0.077 0.000 0.906 361 K HN 0.723 nan 8.250 nan 0.000 0.488 362 G N 2.411 111.294 108.800 0.138 0.000 2.176 362 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.253 362 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.253 362 G C -0.382 174.652 174.900 0.223 0.000 0.979 362 G CA 0.189 45.392 45.100 0.172 0.000 0.641 362 G HN 0.710 nan 8.290 nan 0.000 0.530 363 N N -0.682 118.132 118.700 0.189 0.000 2.262 363 N HA 0.557 5.297 4.740 -0.000 0.000 0.295 363 N C -1.332 174.181 175.510 0.006 0.000 1.161 363 N CA -0.713 52.444 53.050 0.178 0.000 0.767 363 N CB 2.262 40.838 38.487 0.149 0.000 1.499 363 N HN 0.198 nan 8.380 nan 0.000 0.476 364 L N 1.597 122.680 121.223 -0.234 0.000 2.257 364 L HA 0.378 4.718 4.340 -0.000 0.000 0.290 364 L C 0.176 176.932 176.870 -0.190 0.000 1.044 364 L CA -0.308 54.245 54.840 -0.479 0.000 0.810 364 L CB 0.393 41.708 42.059 -1.240 0.000 1.193 364 L HN 0.472 nan 8.230 nan 0.000 0.425 365 R N 5.674 126.057 120.500 -0.195 0.000 2.207 365 R HA 0.533 4.873 4.340 -0.000 0.000 0.334 365 R C -1.520 174.557 176.300 -0.372 0.000 1.013 365 R CA -0.460 55.477 56.100 -0.271 0.000 0.858 365 R CB 0.520 30.603 30.300 -0.361 0.000 1.094 365 R HN 0.758 nan 8.270 nan 0.000 0.457 366 L N 6.103 127.173 121.223 -0.255 0.000 2.280 366 L HA 0.361 4.701 4.340 -0.000 0.000 0.287 366 L C -0.927 175.801 176.870 -0.237 0.000 1.023 366 L CA -0.948 53.781 54.840 -0.185 0.000 0.819 366 L CB 1.094 43.135 42.059 -0.031 0.000 1.212 366 L HN 0.641 nan 8.230 nan 0.000 0.420 367 Y N 1.455 121.757 120.300 0.003 0.000 2.404 367 Y HA 0.314 4.864 4.550 -0.000 0.000 0.344 367 Y C 1.282 177.186 175.900 0.006 0.000 0.995 367 Y CA -0.466 57.642 58.100 0.013 0.000 1.201 367 Y CB 0.945 39.403 38.460 -0.003 0.000 1.151 367 Y HN 0.642 nan 8.280 nan 0.000 0.517 368 G N 4.301 113.191 108.800 0.150 0.000 2.321 368 G HA2 0.186 4.146 3.960 -0.000 0.000 0.237 368 G HA3 0.186 4.146 3.960 -0.000 0.000 0.237 368 G C 0.162 175.099 174.900 0.062 0.000 1.282 368 G CA -0.357 44.792 45.100 0.082 0.000 0.886 368 G HN 0.505 nan 8.290 nan 0.000 0.528 369 K N 1.438 121.852 120.400 0.024 0.000 1.908 369 K HA 0.298 4.617 4.320 -0.000 0.000 0.286 369 K C 0.443 177.041 176.600 -0.003 0.000 0.951 369 K CA -0.619 55.675 56.287 0.012 0.000 0.966 369 K CB 0.202 32.708 32.500 0.010 0.000 3.230 369 K HN 0.637 nan 8.250 nan 0.000 1.118 370 E N 1.397 121.595 120.200 -0.004 0.000 2.342 370 E HA 0.158 4.508 4.350 -0.000 0.000 0.257 370 E C 0.008 176.592 176.600 -0.027 0.000 1.150 370 E CA -0.381 56.018 56.400 -0.002 0.000 0.926 370 E CB 0.750 30.465 29.700 0.025 0.000 1.074 370 E HN 0.486 nan 8.360 nan 0.000 0.449 371 S N 0.203 115.893 115.700 -0.017 0.000 2.617 371 S HA 0.055 4.525 4.470 -0.000 0.000 0.259 371 S C 1.113 175.650 174.600 -0.105 0.000 1.301 371 S CA -0.509 57.657 58.200 -0.056 0.000 0.984 371 S CB 0.298 63.498 63.200 -0.000 0.000 0.954 371 S HN 0.520 nan 8.310 nan 0.000 0.572 372 L N 0.730 121.799 121.223 -0.257 0.000 2.450 372 L HA -0.050 4.289 4.340 -0.000 0.000 0.224 372 L C 2.452 179.303 176.870 -0.031 0.000 1.149 372 L CA 1.343 55.930 54.840 -0.422 0.000 0.816 372 L CB -0.930 40.392 42.059 -1.228 0.000 0.932 372 L HN 1.023 nan 8.230 nan 0.000 0.449 373 T N -5.607 109.045 114.554 0.164 0.000 3.086 373 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 373 T C 0.824 175.681 174.700 0.261 0.000 1.074 373 T CA -0.159 62.158 62.100 0.362 0.000 0.988 373 T CB 0.188 69.342 68.868 0.476 0.000 0.988 373 T HN 0.086 nan 8.240 nan 0.000 0.530 374 S N 2.200 118.003 115.700 0.172 0.000 2.513 374 S HA 0.349 4.819 4.470 -0.000 0.000 0.276 374 S C 1.252 175.944 174.600 0.153 0.000 1.254 374 S CA -0.296 58.012 58.200 0.180 0.000 1.053 374 S CB 0.844 64.132 63.200 0.146 0.000 0.958 374 S HN 0.530 nan 8.310 nan 0.000 0.491 375 T N 2.817 117.477 114.554 0.177 0.000 3.188 375 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 375 T C 0.651 175.190 174.700 -0.270 0.000 1.077 375 T CA -0.026 62.054 62.100 -0.034 0.000 0.967 375 T CB -0.417 68.394 68.868 -0.094 0.000 1.006 375 T HN 0.509 nan 8.240 nan 0.000 0.552 376 F N 1.909 121.844 119.950 -0.025 0.000 2.435 376 F HA 0.385 4.912 4.527 -0.000 0.000 0.227 376 F C 1.014 176.773 175.800 -0.069 0.000 1.040 376 F CA -0.299 57.675 58.000 -0.045 0.000 1.025 376 F CB -0.220 38.761 39.000 -0.032 0.000 1.256 376 F HN -0.048 nan 8.300 nan 0.000 0.664 377 T N 2.092 116.738 114.554 0.153 0.000 2.912 377 T HA 0.371 4.721 4.350 -0.000 0.000 0.326 377 T C -0.762 173.944 174.700 0.011 0.000 1.080 377 T CA -0.558 61.563 62.100 0.034 0.000 1.000 377 T CB 0.826 69.713 68.868 0.030 0.000 1.008 377 T HN 0.074 nan 8.240 nan 0.000 0.473 378 Q N 1.665 121.453 119.800 -0.020 0.000 2.293 378 Q HA 0.620 4.960 4.340 -0.000 0.000 0.261 378 Q C -0.384 175.612 176.000 -0.006 0.000 0.960 378 Q CA -0.885 54.908 55.803 -0.016 0.000 0.882 378 Q CB 2.152 30.886 28.738 -0.008 0.000 1.275 378 Q HN 0.743 nan 8.270 nan 0.000 0.445 379 A N 3.641 126.458 122.820 -0.005 0.000 2.915 379 A HA 0.372 4.692 4.320 -0.000 0.000 0.292 379 A C -1.103 176.495 177.584 0.022 0.000 1.632 379 A CA 0.091 52.124 52.037 -0.007 0.000 1.337 379 A CB -0.531 18.469 19.000 -0.000 0.000 1.111 379 A HN 0.499 nan 8.150 nan 0.000 0.569 380 F N 3.357 123.187 119.950 -0.200 0.000 2.630 380 F HA 0.554 5.081 4.527 -0.000 0.000 0.325 380 F C -1.132 174.545 175.800 -0.205 0.000 1.184 380 F CA -2.208 55.650 58.000 -0.236 0.000 1.011 380 F CB 1.248 40.082 39.000 -0.276 0.000 1.268 380 F HN 0.493 nan 8.300 nan 0.000 0.480 381 I N 3.327 123.745 120.570 -0.253 0.000 2.530 381 I HA 1.041 5.211 4.170 -0.000 0.000 0.297 381 I C -0.956 174.911 176.117 -0.418 0.000 1.011 381 I CA -0.638 60.408 61.300 -0.423 0.000 1.107 381 I CB 1.889 39.588 38.000 -0.502 0.000 1.285 381 I HN 0.771 nan 8.210 nan 0.000 0.436 382 A N 4.431 127.096 122.820 -0.259 0.000 2.594 382 A HA 0.949 5.269 4.320 -0.000 0.000 0.291 382 A C -1.060 176.606 177.584 0.137 0.000 1.105 382 A CA -0.998 51.006 52.037 -0.054 0.000 0.694 382 A CB 1.827 20.731 19.000 -0.160 0.000 1.291 382 A HN 0.950 nan 8.150 nan 0.000 0.410 383 R N 0.000 120.529 120.500 0.048 0.000 2.837 383 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 383 R C -0.861 175.110 176.300 -0.548 0.000 0.993 383 R CA -0.854 55.067 56.100 -0.299 0.000 0.931 383 R CB 0.904 30.838 30.300 -0.610 0.000 1.206 383 R HN 0.603 nan 8.270 nan 0.000 0.474 384 R N 0.821 120.779 120.500 -0.904 0.000 2.590 384 R HA 0.087 4.427 4.340 -0.000 0.000 0.274 384 R C -0.584 175.433 176.300 -0.473 0.000 1.061 384 R CA -0.120 55.408 56.100 -0.953 0.000 1.081 384 R CB 0.337 30.190 30.300 -0.745 0.000 0.984 384 R HN 0.475 nan 8.270 nan 0.000 0.448 385 W N 2.508 123.533 121.300 -0.458 0.000 2.322 385 W HA 0.014 4.673 4.660 -0.000 0.000 0.328 385 W C 0.764 177.159 176.519 -0.207 0.000 1.395 385 W CA 0.156 57.357 57.345 -0.240 0.000 1.267 385 W CB 0.139 29.690 29.460 0.152 0.000 1.259 385 W HN 0.579 nan 8.180 nan 0.000 0.560 386 Q N 1.558 121.369 119.800 0.019 0.000 2.118 386 Q HA 0.167 4.507 4.340 -0.000 0.000 0.219 386 Q C 0.133 176.171 176.000 0.063 0.000 0.794 386 Q CA -0.019 55.795 55.803 0.018 0.000 1.035 386 Q CB 1.187 29.888 28.738 -0.062 0.000 1.177 386 Q HN 0.341 nan 8.270 nan 0.000 0.478 387 S N -1.326 114.474 115.700 0.166 0.000 2.570 387 S HA 0.388 4.858 4.470 -0.000 0.000 0.270 387 S C -0.548 174.252 174.600 0.333 0.000 1.149 387 S CA -0.550 57.727 58.200 0.127 0.000 0.837 387 S CB 0.600 63.887 63.200 0.144 0.000 1.124 387 S HN 0.102 nan 8.310 nan 0.000 0.465 388 F N 1.807 121.904 119.950 0.246 0.000 2.502 388 F HA 0.398 4.925 4.527 -0.000 0.000 0.298 388 F C 1.297 177.124 175.800 0.046 0.000 1.111 388 F CA 0.634 58.754 58.000 0.199 0.000 1.445 388 F CB -0.073 39.016 39.000 0.150 0.000 1.081 388 F HN 0.402 nan 8.300 nan 0.000 0.558 389 K N 0.418 120.943 120.400 0.208 0.000 2.545 389 K HA 0.474 4.794 4.320 -0.000 0.000 0.252 389 K C -1.300 175.309 176.600 0.015 0.000 0.948 389 K CA -0.430 55.857 56.287 -0.000 0.000 0.827 389 K CB 1.341 33.858 32.500 0.028 0.000 1.128 389 K HN -0.052 nan 8.250 nan 0.000 0.429 390 F N -0.456 119.364 119.950 -0.216 0.000 2.807 390 F HA 0.512 5.039 4.527 -0.000 0.000 0.316 390 F C -1.720 173.898 175.800 -0.304 0.000 1.162 390 F CA -1.230 56.581 58.000 -0.315 0.000 0.910 390 F CB 1.023 39.737 39.000 -0.476 0.000 1.314 390 F HN 0.195 nan 8.300 nan 0.000 0.454 391 D N 1.130 121.514 120.400 -0.026 0.000 2.350 391 D HA 0.749 5.389 4.640 -0.000 0.000 0.245 391 D C -1.051 175.302 176.300 0.088 0.000 1.036 391 D CA -0.227 53.732 54.000 -0.069 0.000 0.848 391 D CB 2.048 42.759 40.800 -0.148 0.000 1.307 391 D HN 0.984 nan 8.370 nan 0.000 0.469 392 A N 0.858 123.730 122.820 0.087 0.000 2.449 392 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 392 A C -0.708 176.857 177.584 -0.031 0.000 1.048 392 A CA -0.554 51.503 52.037 0.034 0.000 0.708 392 A CB 1.381 20.521 19.000 0.233 0.000 1.274 392 A HN 0.554 nan 8.150 nan 0.000 0.410 393 S N 0.032 115.656 115.700 -0.127 0.000 2.615 393 S HA 0.913 5.382 4.470 -0.000 0.000 0.269 393 S C -0.551 174.110 174.600 0.102 0.000 1.161 393 S CA -0.116 58.146 58.200 0.103 0.000 0.817 393 S CB 1.662 65.004 63.200 0.238 0.000 1.131 393 S HN 1.805 nan 8.310 nan 0.000 0.467 394 T N 0.025 114.690 114.554 0.185 0.000 2.739 394 T HA 0.787 5.136 4.350 -0.000 0.000 0.303 394 T C -1.701 172.833 174.700 -0.277 0.000 1.389 394 T CA 0.067 62.092 62.100 -0.124 0.000 1.001 394 T CB 1.315 70.377 68.868 0.324 0.000 1.436 394 T HN 1.787 nan 8.240 nan 0.000 0.500 395 S N 0.620 116.000 115.700 -0.533 0.000 2.549 395 S HA 0.843 5.313 4.470 -0.000 0.000 0.280 395 S C -1.410 173.165 174.600 -0.042 0.000 1.109 395 S CA -0.690 57.343 58.200 -0.279 0.000 0.905 395 S CB 1.666 64.489 63.200 -0.628 0.000 1.081 395 S HN 0.949 nan 8.310 nan 0.000 0.477 396 V N 1.462 121.340 119.914 -0.061 0.000 2.760 396 V HA 0.783 4.903 4.120 -0.000 0.000 0.309 396 V C -0.714 175.201 176.094 -0.298 0.000 1.077 396 V CA -0.308 61.787 62.300 -0.341 0.000 0.910 396 V CB 2.176 33.548 31.823 -0.750 0.000 1.008 396 V HN 1.152 nan 8.190 nan 0.000 0.424 397 S N 6.445 121.835 115.700 -0.518 0.000 2.433 397 S HA 0.808 5.278 4.470 -0.000 0.000 0.310 397 S C -1.308 173.154 174.600 -0.230 0.000 1.097 397 S CA -0.344 57.508 58.200 -0.581 0.000 1.103 397 S CB 0.576 63.150 63.200 -1.044 0.000 0.992 397 S HN 0.792 nan 8.310 nan 0.000 0.469 398 F N 3.163 122.927 119.950 -0.311 0.000 2.635 398 F HA 0.496 5.023 4.527 -0.000 0.000 0.314 398 F C -0.698 175.014 175.800 -0.146 0.000 1.119 398 F CA -0.581 57.286 58.000 -0.221 0.000 1.000 398 F CB 1.846 40.723 39.000 -0.205 0.000 1.278 398 F HN 0.399 nan 8.300 nan 0.000 0.446 399 S N 6.252 121.599 115.700 -0.588 0.000 2.062 399 S HA 0.326 4.796 4.470 -0.000 0.000 0.163 399 S C -2.769 171.441 174.600 -0.651 0.000 1.612 399 S CA -1.007 56.914 58.200 -0.465 0.000 1.251 399 S CB 0.355 63.380 63.200 -0.291 0.000 1.174 399 S HN 0.347 nan 8.310 nan 0.000 0.428 400 P HA 0.265 nan 4.420 nan 0.000 0.271 400 P C -0.462 176.576 177.300 -0.437 0.000 1.216 400 P CA -0.104 62.620 63.100 -0.628 0.000 0.776 400 P CB 0.823 32.329 31.700 -0.323 0.000 0.881 401 D N -0.521 119.501 120.400 -0.629 0.000 2.513 401 D HA 0.149 4.789 4.640 -0.000 0.000 0.222 401 D C -0.095 175.192 176.300 -1.689 0.000 1.210 401 D CA -0.310 53.054 54.000 -1.061 0.000 0.825 401 D CB 0.086 40.489 40.800 -0.662 0.000 1.037 401 D HN 0.337 nan 8.370 nan 0.000 0.506 402 T N -1.140 112.766 114.554 -1.081 0.000 2.885 402 T HA 0.336 4.686 4.350 -0.000 0.000 0.322 402 T C -0.259 174.294 174.700 -0.245 0.000 1.387 402 T CA -0.844 60.701 62.100 -0.925 0.000 1.041 402 T CB 0.246 68.603 68.868 -0.853 0.000 1.287 402 T HN -0.089 nan 8.240 nan 0.000 0.491 403 F N 1.232 121.348 119.950 0.277 0.000 2.546 403 F HA 0.203 4.729 4.527 -0.000 0.000 0.298 403 F C 2.048 177.922 175.800 0.124 0.000 1.120 403 F CA 0.302 58.449 58.000 0.244 0.000 1.456 403 F CB -0.766 38.368 39.000 0.223 0.000 1.088 403 F HN 0.546 nan 8.300 nan 0.000 0.572 404 Q N 0.497 120.187 119.800 -0.183 0.000 2.515 404 Q HA 0.012 4.351 4.340 -0.000 0.000 0.212 404 Q C -0.032 175.976 176.000 0.013 0.000 0.970 404 Q CA 0.607 56.383 55.803 -0.045 0.000 0.941 404 Q CB -0.078 28.559 28.738 -0.169 0.000 0.998 404 Q HN 0.605 nan 8.270 nan 0.000 0.518 405 Q N -0.557 119.274 119.800 0.053 0.000 2.340 405 Q HA 0.685 5.025 4.340 -0.000 0.000 0.268 405 Q C -1.451 174.764 176.000 0.358 0.000 1.031 405 Q CA -0.562 55.355 55.803 0.190 0.000 0.804 405 Q CB 2.427 31.211 28.738 0.076 0.000 1.286 405 Q HN 0.108 nan 8.270 nan 0.000 0.448 406 A N 1.310 124.340 122.820 0.350 0.000 2.540 406 A HA 0.883 5.203 4.320 -0.000 0.000 0.297 406 A C -1.808 175.662 177.584 -0.189 0.000 1.056 406 A CA -0.354 51.807 52.037 0.207 0.000 0.700 406 A CB 1.598 20.669 19.000 0.119 0.000 1.280 406 A HN 0.677 nan 8.150 nan 0.000 0.398 407 A N 0.699 123.305 122.820 -0.356 0.000 2.486 407 A HA 1.010 5.330 4.320 -0.000 0.000 0.300 407 A C 0.050 177.573 177.584 -0.102 0.000 1.048 407 A CA 0.124 51.898 52.037 -0.437 0.000 0.696 407 A CB 1.493 19.846 19.000 -1.078 0.000 1.278 407 A HN 2.648 nan 8.150 nan 0.000 0.405 408 G N -0.497 108.356 108.800 0.088 0.000 2.435 408 G HA2 0.582 4.541 3.960 -0.000 0.000 0.296 408 G HA3 0.582 4.541 3.960 -0.000 0.000 0.296 408 G C -2.156 172.879 174.900 0.224 0.000 1.240 408 G CA -0.144 45.057 45.100 0.168 0.000 0.872 408 G HN 1.595 nan 8.290 nan 0.000 0.480 409 L N 0.573 121.915 121.223 0.199 0.000 2.341 409 L HA 0.875 5.215 4.340 -0.000 0.000 0.278 409 L C -0.482 176.534 176.870 0.243 0.000 1.005 409 L CA -0.153 54.862 54.840 0.292 0.000 0.818 409 L CB 2.119 44.408 42.059 0.383 0.000 1.259 409 L HN 0.612 nan 8.230 nan 0.000 0.418 410 T N 3.588 118.342 114.554 0.334 0.000 2.916 410 T HA 0.427 4.777 4.350 -0.000 0.000 0.298 410 T C -1.115 173.913 174.700 0.547 0.000 1.031 410 T CA -0.333 61.963 62.100 0.327 0.000 0.993 410 T CB 1.049 69.933 68.868 0.027 0.000 1.045 410 T HN 0.631 nan 8.240 nan 0.000 0.454 411 C N 3.519 123.182 119.300 0.604 0.000 2.319 411 C HA 0.751 5.211 4.460 -0.000 0.000 0.335 411 C C -0.608 174.761 174.990 0.631 0.000 1.274 411 C CA -0.801 58.593 59.018 0.628 0.000 1.806 411 C CB -0.914 27.096 27.740 0.449 0.000 2.329 411 C HN 0.931 nan 8.230 nan 0.000 0.524 412 Y N 1.857 122.441 120.300 0.473 0.000 2.479 412 Y HA 0.476 5.026 4.550 -0.000 0.000 0.338 412 Y C -0.489 175.670 175.900 0.432 0.000 1.055 412 Y CA -0.617 57.786 58.100 0.506 0.000 1.023 412 Y CB 1.002 39.831 38.460 0.614 0.000 1.287 412 Y HN 0.711 nan 8.280 nan 0.000 0.447 413 Y N 3.753 123.998 120.300 -0.093 0.000 2.697 413 Y HA 0.316 4.866 4.550 -0.000 0.000 0.268 413 Y C -0.186 175.577 175.900 -0.228 0.000 1.092 413 Y CA 0.997 59.067 58.100 -0.050 0.000 1.304 413 Y CB 0.490 38.912 38.460 -0.064 0.000 1.446 413 Y HN 0.756 nan 8.280 nan 0.000 0.491 414 N N -2.301 116.247 118.700 -0.254 0.000 3.344 414 N HA 0.099 4.839 4.740 -0.000 0.000 0.296 414 N C 0.275 175.672 175.510 -0.188 0.000 1.571 414 N CA 0.209 53.120 53.050 -0.232 0.000 0.844 414 N CB 0.313 38.870 38.487 0.117 0.000 1.718 414 N HN 0.004 nan 8.380 nan 0.000 0.589 415 T N -3.161 111.487 114.554 0.157 0.000 3.051 415 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 415 T C 0.575 175.597 174.700 0.535 0.000 1.127 415 T CA 1.519 63.862 62.100 0.404 0.000 1.107 415 T CB -0.557 68.516 68.868 0.342 0.000 0.898 415 T HN 0.769 nan 8.240 nan 0.000 0.517 416 E N 0.372 120.737 120.200 0.275 0.000 2.734 416 E HA 0.223 4.573 4.350 -0.000 0.000 0.211 416 E C -0.478 176.034 176.600 -0.146 0.000 0.991 416 E CA -0.734 55.734 56.400 0.112 0.000 1.065 416 E CB 0.266 30.077 29.700 0.185 0.000 1.047 416 E HN 0.251 nan 8.360 nan 0.000 0.470 417 N N 1.991 120.620 118.700 -0.119 0.000 2.664 417 N HA 0.153 4.893 4.740 -0.000 0.000 0.268 417 N C -1.631 173.873 175.510 -0.010 0.000 1.222 417 N CA -0.383 52.577 53.050 -0.150 0.000 0.805 417 N CB 0.984 39.460 38.487 -0.018 0.000 1.399 417 N HN 0.307 nan 8.380 nan 0.000 0.547 418 W N 0.319 121.629 121.300 0.016 0.000 2.926 418 W HA 0.562 5.222 4.660 -0.000 0.000 0.361 418 W C -1.147 175.426 176.519 0.091 0.000 1.195 418 W CA -0.932 56.471 57.345 0.098 0.000 1.177 418 W CB 0.484 30.061 29.460 0.195 0.000 1.453 418 W HN 0.268 nan 8.180 nan 0.000 0.571 419 S N 0.251 116.265 115.700 0.524 0.000 2.607 419 S HA 0.799 5.269 4.470 -0.000 0.000 0.273 419 S C -1.304 173.525 174.600 0.382 0.000 1.148 419 S CA -0.573 57.798 58.200 0.286 0.000 0.833 419 S CB 2.673 65.595 63.200 -0.464 0.000 1.130 419 S HN 0.794 nan 8.310 nan 0.000 0.470 420 T N 0.744 115.399 114.554 0.168 0.000 2.942 420 T HA 0.548 4.898 4.350 -0.000 0.000 0.327 420 T C -1.790 172.721 174.700 -0.315 0.000 1.360 420 T CA -0.640 61.422 62.100 -0.064 0.000 1.055 420 T CB 1.175 70.063 68.868 0.034 0.000 1.261 420 T HN 0.877 nan 8.240 nan 0.000 0.485 421 I N 3.527 123.773 120.570 -0.541 0.000 2.377 421 I HA 0.580 4.750 4.170 -0.000 0.000 0.293 421 I C -0.695 175.391 176.117 -0.052 0.000 0.987 421 I CA -0.421 60.712 61.300 -0.278 0.000 1.185 421 I CB 1.215 39.043 38.000 -0.287 0.000 1.341 421 I HN 0.679 nan 8.210 nan 0.000 0.455 422 Q N 5.466 125.277 119.800 0.019 0.000 2.372 422 Q HA 0.455 4.795 4.340 -0.000 0.000 0.273 422 Q C -1.380 174.675 176.000 0.092 0.000 1.078 422 Q CA -0.927 54.908 55.803 0.053 0.000 0.806 422 Q CB 3.165 31.939 28.738 0.061 0.000 1.332 422 Q HN 0.456 nan 8.270 nan 0.000 0.435 423 V N 1.995 121.978 119.914 0.115 0.000 2.432 423 V HA 0.383 4.503 4.120 -0.000 0.000 0.271 423 V C 0.219 176.479 176.094 0.275 0.000 1.046 423 V CA 0.302 62.712 62.300 0.183 0.000 0.945 423 V CB 0.998 32.952 31.823 0.218 0.000 0.992 423 V HN 0.868 nan 8.190 nan 0.000 0.471 424 T N 3.949 118.647 114.554 0.239 0.000 2.587 424 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 424 T C -2.153 172.721 174.700 0.290 0.000 1.018 424 T CA -0.561 61.714 62.100 0.291 0.000 1.120 424 T CB 1.338 70.360 68.868 0.256 0.000 1.538 424 T HN 0.654 nan 8.240 nan 0.000 0.480 425 W N 1.626 122.978 121.300 0.086 0.000 3.127 425 W HA 0.702 5.361 4.660 -0.000 0.000 0.330 425 W C -1.445 175.144 176.519 0.117 0.000 1.187 425 W CA -0.545 56.832 57.345 0.052 0.000 1.198 425 W CB 1.324 30.774 29.460 -0.017 0.000 1.408 425 W HN 0.689 nan 8.180 nan 0.000 0.529 426 N N 2.932 121.263 118.700 -0.615 0.000 2.229 426 N HA 0.147 4.886 4.740 -0.000 0.000 0.298 426 N C 0.109 174.774 175.510 -1.408 0.000 1.114 426 N CA -0.263 52.401 53.050 -0.643 0.000 0.776 426 N CB 2.252 40.546 38.487 -0.323 0.000 1.501 426 N HN 0.661 nan 8.380 nan 0.000 0.474 427 E N 0.711 120.395 120.200 -0.861 0.000 2.077 427 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 427 E C 0.317 176.671 176.600 -0.409 0.000 0.989 427 E CA 1.697 57.728 56.400 -0.614 0.000 0.800 427 E CB 0.196 29.847 29.700 -0.082 0.000 0.746 427 E HN 0.549 nan 8.360 nan 0.000 0.452 428 D N -0.556 119.657 120.400 -0.310 0.000 2.327 428 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 428 D C 1.057 177.234 176.300 -0.205 0.000 0.989 428 D CA 0.698 54.582 54.000 -0.193 0.000 0.873 428 D CB 0.246 40.971 40.800 -0.125 0.000 0.955 428 D HN 0.096 nan 8.370 nan 0.000 0.515 429 K N -0.278 119.949 120.400 -0.288 0.000 2.402 429 K HA 0.330 4.650 4.320 -0.000 0.000 0.203 429 K C 1.054 177.502 176.600 -0.253 0.000 1.077 429 K CA 0.302 56.461 56.287 -0.213 0.000 1.051 429 K CB 2.095 34.500 32.500 -0.157 0.000 0.907 429 K HN 0.069 nan 8.250 nan 0.000 0.554 430 G N 2.346 110.867 108.800 -0.465 0.000 2.527 430 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.268 430 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.268 430 G C -0.601 174.118 174.900 -0.301 0.000 1.175 430 G CA -0.206 44.632 45.100 -0.437 0.000 0.962 430 G HN 0.291 nan 8.290 nan 0.000 0.560 431 R N 0.255 120.735 120.500 -0.035 0.000 2.449 431 R HA 0.457 4.796 4.340 -0.000 0.000 0.296 431 R C 0.487 176.781 176.300 -0.010 0.000 1.047 431 R CA 0.571 56.695 56.100 0.039 0.000 1.018 431 R CB 0.383 30.705 30.300 0.037 0.000 0.962 431 R HN 1.316 nan 8.270 nan 0.000 0.428 432 V N 1.599 121.529 119.914 0.027 0.000 3.159 432 V HA 0.565 4.684 4.120 -0.000 0.000 0.308 432 V C -0.336 175.785 176.094 0.045 0.000 1.190 432 V CA -1.155 61.153 62.300 0.014 0.000 1.037 432 V CB 1.999 33.813 31.823 -0.015 0.000 1.060 432 V HN 0.593 nan 8.190 nan 0.000 0.437 433 I N 2.234 122.806 120.570 0.004 0.000 2.385 433 I HA 0.663 4.833 4.170 -0.000 0.000 0.294 433 I C -0.508 175.615 176.117 0.009 0.000 0.988 433 I CA 0.323 61.617 61.300 -0.010 0.000 1.265 433 I CB 1.484 39.390 38.000 -0.155 0.000 1.388 433 I HN 0.845 nan 8.210 nan 0.000 0.480 434 D N 5.576 126.005 120.400 0.048 0.000 2.579 434 D HA 0.536 5.176 4.640 -0.000 0.000 0.257 434 D C -1.344 175.008 176.300 0.087 0.000 1.176 434 D CA -0.374 53.668 54.000 0.070 0.000 0.914 434 D CB 2.175 43.026 40.800 0.086 0.000 1.431 434 D HN 0.068 nan 8.370 nan 0.000 0.454 435 I N 1.688 122.331 120.570 0.122 0.000 2.465 435 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 435 I C -0.479 175.763 176.117 0.209 0.000 1.014 435 I CA -0.786 60.615 61.300 0.168 0.000 1.093 435 I CB 1.369 39.523 38.000 0.256 0.000 1.267 435 I HN 0.199 nan 8.210 nan 0.000 0.431 436 V N 4.983 125.049 119.914 0.253 0.000 2.876 436 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 436 V C -0.246 176.091 176.094 0.404 0.000 1.085 436 V CA -0.587 61.918 62.300 0.341 0.000 0.945 436 V CB 2.319 34.393 31.823 0.418 0.000 1.017 436 V HN 1.012 nan 8.190 nan 0.000 0.428 437 C N 1.078 120.504 119.300 0.211 0.000 3.288 437 C HA 0.901 5.361 4.460 -0.000 0.000 0.318 437 C C -0.674 173.947 174.990 -0.615 0.000 1.356 437 C CA -1.066 57.874 59.018 -0.129 0.000 1.359 437 C CB 0.871 28.702 27.740 0.152 0.000 1.688 437 C HN 1.156 nan 8.230 nan 0.000 0.467 438 C N 2.278 120.949 119.300 -1.048 0.000 2.551 438 C HA 0.778 5.237 4.460 -0.000 0.000 0.332 438 C C -1.477 173.133 174.990 -0.633 0.000 1.139 438 C CA 0.197 58.546 59.018 -1.115 0.000 1.328 438 C CB 0.734 27.429 27.740 -1.742 0.000 1.903 438 C HN 1.052 nan 8.230 nan 0.000 0.459 439 D N 4.782 124.964 120.400 -0.363 0.000 2.454 439 D HA 0.282 4.922 4.640 -0.000 0.000 0.247 439 D C 0.021 176.294 176.300 -0.046 0.000 1.129 439 D CA 0.119 54.066 54.000 -0.089 0.000 0.877 439 D CB 0.322 41.141 40.800 0.032 0.000 1.082 439 D HN 0.637 nan 8.370 nan 0.000 0.537 440 N N 3.859 122.539 118.700 -0.033 0.000 2.686 440 N HA -0.285 4.455 4.740 -0.000 0.000 0.261 440 N C 0.142 175.673 175.510 0.035 0.000 1.001 440 N CA 0.746 53.776 53.050 -0.034 0.000 0.764 440 N CB -1.055 37.380 38.487 -0.087 0.000 0.898 440 N HN 0.642 nan 8.380 nan 0.000 0.544 441 F N -1.995 117.758 119.950 -0.328 0.000 2.794 441 F HA -0.311 4.216 4.527 -0.000 0.000 0.335 441 F C 0.454 175.993 175.800 -0.436 0.000 0.653 441 F CA 1.323 59.073 58.000 -0.417 0.000 1.266 441 F CB -1.598 37.335 39.000 -0.113 0.000 1.666 441 F HN 0.586 nan 8.300 nan 0.000 0.314 442 H N 1.197 120.000 119.070 -0.445 0.000 2.705 442 H HA 0.529 5.085 4.556 -0.000 0.000 0.291 442 H C -0.381 174.653 175.328 -0.490 0.000 1.085 442 H CA -0.290 55.543 56.048 -0.358 0.000 1.357 442 H CB 0.091 29.764 29.762 -0.150 0.000 1.419 442 H HN 0.023 nan 8.280 nan 0.000 0.462 443 F N 3.259 122.760 119.950 -0.749 0.000 2.379 443 F HA 0.337 4.864 4.527 -0.000 0.000 0.332 443 F C 0.326 175.805 175.800 -0.534 0.000 1.096 443 F CA -0.336 57.344 58.000 -0.534 0.000 1.105 443 F CB 1.319 40.102 39.000 -0.363 0.000 1.189 443 F HN 0.602 nan 8.300 nan 0.000 0.515 444 D N 1.291 121.651 120.400 -0.067 0.000 2.623 444 D HA 0.476 5.116 4.640 -0.000 0.000 0.241 444 D C -1.309 175.046 176.300 0.092 0.000 1.241 444 D CA -0.524 53.477 54.000 0.002 0.000 0.788 444 D CB 1.609 42.439 40.800 0.051 0.000 1.413 444 D HN 0.455 nan 8.370 nan 0.000 0.429 445 M N 3.352 123.004 119.600 0.087 0.000 1.986 445 M HA 0.256 4.736 4.480 -0.000 0.000 0.247 445 M C -1.945 174.407 176.300 0.087 0.000 0.851 445 M CA -1.412 53.953 55.300 0.108 0.000 0.785 445 M CB 2.295 34.947 32.600 0.087 0.000 1.554 445 M HN 0.203 nan 8.290 nan 0.000 0.361 446 P HA -0.080 nan 4.420 nan 0.000 0.226 446 P C 1.027 178.358 177.300 0.051 0.000 1.153 446 P CA 1.038 64.176 63.100 0.063 0.000 0.777 446 P CB 0.351 32.080 31.700 0.048 0.000 0.794 447 L N -1.268 119.995 121.223 0.067 0.000 2.313 447 L HA -0.066 4.274 4.340 -0.000 0.000 0.214 447 L C 1.548 178.439 176.870 0.036 0.000 1.119 447 L CA 0.766 55.639 54.840 0.054 0.000 0.809 447 L CB -0.834 41.264 42.059 0.066 0.000 0.933 447 L HN -0.027 nan 8.230 nan 0.000 0.449 448 K N -0.159 120.261 120.400 0.034 0.000 1.699 448 K HA -0.361 3.959 4.320 -0.000 0.000 0.127 448 K C 1.427 178.032 176.600 0.008 0.000 1.157 448 K CA 1.978 58.275 56.287 0.017 0.000 0.341 448 K CB -1.450 31.057 32.500 0.012 0.000 0.645 448 K HN 0.341 nan 8.250 nan 0.000 0.848 449 S N 1.215 116.915 115.700 0.000 0.000 2.562 449 S HA 0.033 4.503 4.470 -0.000 0.000 0.221 449 S C 0.705 175.304 174.600 -0.003 0.000 0.975 449 S CA 0.486 58.681 58.200 -0.009 0.000 0.918 449 S CB -0.082 63.109 63.200 -0.015 0.000 0.772 449 S HN 0.365 nan 8.310 nan 0.000 0.531 450 N N 3.301 122.007 118.700 0.010 0.000 2.623 450 N HA 0.148 4.888 4.740 -0.000 0.000 0.263 450 N C 0.455 175.979 175.510 0.023 0.000 1.218 450 N CA 0.146 53.207 53.050 0.018 0.000 0.949 450 N CB 0.545 39.047 38.487 0.026 0.000 1.270 450 N HN 0.587 nan 8.380 nan 0.000 0.507 451 V N -1.412 118.509 119.914 0.012 0.000 3.237 451 V HA 0.269 4.389 4.120 -0.000 0.000 0.305 451 V C 0.621 176.715 176.094 -0.001 0.000 1.096 451 V CA -0.521 61.784 62.300 0.008 0.000 1.130 451 V CB 0.579 32.402 31.823 0.000 0.000 1.048 451 V HN 0.020 nan 8.190 nan 0.000 0.484 452 I N 3.239 123.796 120.570 -0.022 0.000 2.330 452 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 452 I C -2.381 173.734 176.117 -0.003 0.000 1.001 452 I CA -2.003 59.280 61.300 -0.029 0.000 1.193 452 I CB 1.553 39.457 38.000 -0.160 0.000 1.345 452 I HN 0.514 nan 8.210 nan 0.000 0.461 453 P HA 0.187 nan 4.420 nan 0.000 0.268 453 P C -0.646 176.675 177.300 0.035 0.000 1.205 453 P CA 0.094 63.198 63.100 0.007 0.000 0.771 453 P CB 0.514 32.213 31.700 -0.002 0.000 0.858 454 I N 5.154 125.699 120.570 -0.042 0.000 2.339 454 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 454 I C -2.007 173.950 176.117 -0.267 0.000 0.994 454 I CA -2.635 58.542 61.300 -0.206 0.000 1.191 454 I CB 1.302 39.231 38.000 -0.118 0.000 1.343 454 I HN 0.156 nan 8.210 nan 0.000 0.458 455 P HA 0.062 nan 4.420 nan 0.000 0.266 455 P C 0.273 177.455 177.300 -0.198 0.000 1.195 455 P CA -0.170 62.778 63.100 -0.253 0.000 0.768 455 P CB 0.587 32.119 31.700 -0.279 0.000 0.838 456 K N 1.733 122.062 120.400 -0.119 0.000 2.152 456 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 456 K C 1.013 177.561 176.600 -0.087 0.000 1.048 456 K CA 1.707 57.942 56.287 -0.087 0.000 0.933 456 K CB -0.277 32.189 32.500 -0.057 0.000 0.721 456 K HN 0.627 nan 8.250 nan 0.000 0.447 457 D N 0.198 120.545 120.400 -0.088 0.000 2.328 457 D HA -0.031 4.608 4.640 -0.000 0.000 0.226 457 D C 0.094 176.353 176.300 -0.068 0.000 1.066 457 D CA 0.004 53.966 54.000 -0.064 0.000 0.861 457 D CB -0.064 40.711 40.800 -0.041 0.000 0.912 457 D HN -0.201 nan 8.370 nan 0.000 0.521 458 V N 1.311 121.154 119.914 -0.118 0.000 2.432 458 V HA 0.072 4.192 4.120 -0.000 0.000 0.271 458 V C 1.437 177.500 176.094 -0.052 0.000 1.046 458 V CA -0.333 61.915 62.300 -0.087 0.000 0.945 458 V CB 1.350 33.045 31.823 -0.214 0.000 0.992 458 V HN 0.132 nan 8.190 nan 0.000 0.471 459 E N 3.872 124.075 120.200 0.006 0.000 2.024 459 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 459 E C -0.391 176.104 176.600 -0.175 0.000 0.974 459 E CA 0.585 56.944 56.400 -0.069 0.000 0.810 459 E CB 0.214 29.925 29.700 0.017 0.000 0.775 459 E HN 0.663 nan 8.360 nan 0.000 0.453 460 Y N 0.214 120.522 120.300 0.013 0.000 2.328 460 Y HA 0.337 4.887 4.550 -0.000 0.000 0.337 460 Y C -0.479 175.414 175.900 -0.012 0.000 1.008 460 Y CA -0.737 57.331 58.100 -0.054 0.000 1.129 460 Y CB 1.163 39.549 38.460 -0.122 0.000 1.185 460 Y HN 0.020 nan 8.280 nan 0.000 0.476 461 I N 4.178 124.818 120.570 0.118 0.000 2.315 461 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 461 I C -0.034 176.179 176.117 0.160 0.000 1.006 461 I CA -0.361 61.092 61.300 0.255 0.000 1.265 461 I CB 0.389 38.553 38.000 0.273 0.000 1.387 461 I HN 0.507 nan 8.210 nan 0.000 0.475 462 H N 7.086 126.300 119.070 0.240 0.000 2.548 462 H HA 0.559 5.115 4.556 -0.000 0.000 0.331 462 H C -0.618 174.958 175.328 0.412 0.000 1.093 462 H CA -0.385 55.821 56.048 0.264 0.000 1.367 462 H CB 1.263 31.075 29.762 0.084 0.000 1.455 462 H HN 0.357 nan 8.280 nan 0.000 0.519 463 L N 2.602 124.196 121.223 0.620 0.000 2.401 463 L HA 0.474 4.814 4.340 -0.000 0.000 0.266 463 L C -0.286 176.921 176.870 0.561 0.000 0.991 463 L CA -0.667 54.534 54.840 0.602 0.000 0.818 463 L CB 2.547 44.854 42.059 0.414 0.000 1.321 463 L HN 0.449 nan 8.230 nan 0.000 0.413 464 K N 1.479 122.154 120.400 0.459 0.000 2.502 464 K HA 0.729 5.049 4.320 -0.000 0.000 0.257 464 K C -2.078 174.660 176.600 0.229 0.000 0.938 464 K CA -0.592 55.790 56.287 0.158 0.000 0.819 464 K CB 3.120 35.379 32.500 -0.402 0.000 1.333 464 K HN 0.326 nan 8.250 nan 0.000 0.434 465 V N 2.899 122.885 119.914 0.119 0.000 2.604 465 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 465 V C -1.478 174.512 176.094 -0.173 0.000 1.043 465 V CA -0.385 61.900 62.300 -0.026 0.000 0.888 465 V CB 1.798 33.587 31.823 -0.057 0.000 0.995 465 V HN 0.879 nan 8.190 nan 0.000 0.429 466 E N 5.013 125.084 120.200 -0.214 0.000 2.114 466 E HA 0.463 4.813 4.350 -0.000 0.000 0.266 466 E C -1.194 175.207 176.600 -0.331 0.000 0.896 466 E CA -0.513 55.721 56.400 -0.276 0.000 0.750 466 E CB 2.153 31.734 29.700 -0.199 0.000 1.121 466 E HN 0.529 nan 8.360 nan 0.000 0.413 467 V N 4.486 124.025 119.914 -0.625 0.000 2.383 467 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 467 V C 0.235 176.065 176.094 -0.439 0.000 1.036 467 V CA -0.605 61.268 62.300 -0.711 0.000 0.889 467 V CB 0.910 31.709 31.823 -1.705 0.000 0.985 467 V HN 0.577 nan 8.190 nan 0.000 0.459 468 R N 4.135 124.516 120.500 -0.198 0.000 2.681 468 R HA 0.491 4.831 4.340 -0.000 0.000 0.277 468 R C 0.272 176.549 176.300 -0.038 0.000 1.563 468 R CA -0.281 55.755 56.100 -0.107 0.000 1.673 468 R CB 0.718 30.965 30.300 -0.089 0.000 1.258 468 R HN 0.625 nan 8.270 nan 0.000 0.650 469 V N 0.490 120.403 119.914 -0.001 0.000 0.683 469 V HA -0.494 3.626 4.120 -0.000 0.000 0.092 469 V C 2.158 178.248 176.094 -0.006 0.000 0.896 469 V CA 2.303 64.602 62.300 -0.002 0.000 3.121 469 V CB -0.872 30.932 31.823 -0.032 0.000 0.258 469 V HN 0.578 nan 8.190 nan 0.000 0.207 470 E N 2.408 122.587 120.200 -0.035 0.000 2.204 470 E HA -0.048 4.301 4.350 -0.000 0.000 0.194 470 E C 0.898 177.508 176.600 0.017 0.000 0.989 470 E CA 1.780 58.162 56.400 -0.030 0.000 0.824 470 E CB -0.470 29.197 29.700 -0.054 0.000 0.756 470 E HN 1.108 nan 8.360 nan 0.000 0.477 471 T N -1.536 113.034 114.554 0.027 0.000 2.883 471 T HA 0.585 4.934 4.350 -0.000 0.000 0.296 471 T C -0.713 174.049 174.700 0.103 0.000 1.117 471 T CA -0.994 61.121 62.100 0.025 0.000 1.006 471 T CB 1.743 70.571 68.868 -0.067 0.000 1.191 471 T HN 0.254 nan 8.240 nan 0.000 0.508 472 Y N -1.255 119.047 120.300 0.003 0.000 2.625 472 Y HA 0.825 5.375 4.550 -0.000 0.000 0.338 472 Y C -1.018 174.859 175.900 -0.039 0.000 1.123 472 Y CA -1.180 56.870 58.100 -0.085 0.000 1.046 472 Y CB 1.757 40.140 38.460 -0.128 0.000 1.299 472 Y HN 1.002 nan 8.280 nan 0.000 0.464 473 Q N 1.292 121.093 119.800 0.001 0.000 2.426 473 Q HA 0.434 4.773 4.340 -0.000 0.000 0.278 473 Q C -2.278 173.689 176.000 -0.055 0.000 1.007 473 Q CA -0.767 55.028 55.803 -0.014 0.000 0.850 473 Q CB 2.379 31.117 28.738 0.001 0.000 1.427 473 Q HN 0.812 nan 8.270 nan 0.000 0.391 474 Y N 0.216 120.686 120.300 0.284 0.000 2.376 474 Y HA 0.632 5.182 4.550 -0.000 0.000 0.325 474 Y C 0.168 176.210 175.900 0.237 0.000 1.199 474 Y CA -0.167 58.094 58.100 0.269 0.000 1.206 474 Y CB 2.333 40.990 38.460 0.328 0.000 1.229 474 Y HN 0.503 nan 8.280 nan 0.000 0.480 475 S N 0.531 116.490 115.700 0.432 0.000 2.627 475 S HA 0.660 5.129 4.470 -0.000 0.000 0.283 475 S C -1.772 173.193 174.600 0.608 0.000 1.127 475 S CA -0.832 57.612 58.200 0.407 0.000 0.863 475 S CB 1.647 64.998 63.200 0.251 0.000 1.121 475 S HN 0.537 nan 8.310 nan 0.000 0.479 476 Y N -1.038 119.512 120.300 0.417 0.000 2.638 476 Y HA 0.888 5.438 4.550 -0.000 0.000 0.339 476 Y C -0.559 175.318 175.900 -0.038 0.000 1.084 476 Y CA -1.090 57.195 58.100 0.307 0.000 1.068 476 Y CB 1.252 39.768 38.460 0.093 0.000 1.294 476 Y HN 0.561 nan 8.280 nan 0.000 0.480 477 S N 0.555 116.062 115.700 -0.321 0.000 2.533 477 S HA 0.528 4.998 4.470 -0.000 0.000 0.271 477 S C -1.151 173.303 174.600 -0.244 0.000 1.143 477 S CA -0.646 57.112 58.200 -0.737 0.000 0.891 477 S CB 0.451 62.720 63.200 -1.552 0.000 1.105 477 S HN 0.578 nan 8.310 nan 0.000 0.468 478 F N 2.200 122.143 119.950 -0.011 0.000 2.776 478 F HA 0.240 4.767 4.527 -0.000 0.000 0.300 478 F C 1.653 177.481 175.800 0.047 0.000 1.116 478 F CA -0.063 57.995 58.000 0.098 0.000 1.375 478 F CB 0.084 39.147 39.000 0.104 0.000 1.109 478 F HN 0.687 nan 8.300 nan 0.000 0.585 479 D N -2.455 117.934 120.400 -0.018 0.000 2.500 479 D HA 0.227 4.867 4.640 -0.000 0.000 0.217 479 D C 1.796 177.885 176.300 -0.351 0.000 1.159 479 D CA 0.688 54.641 54.000 -0.079 0.000 0.828 479 D CB 0.019 40.787 40.800 -0.055 0.000 1.039 479 D HN 0.174 nan 8.370 nan 0.000 0.512 480 G N 0.659 108.948 108.800 -0.852 0.000 2.179 480 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 480 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 480 G C 0.833 175.422 174.900 -0.517 0.000 0.977 480 G CA 0.696 45.137 45.100 -1.099 0.000 0.641 480 G HN 0.445 nan 8.290 nan 0.000 0.533 481 I N -0.462 119.832 120.570 -0.460 0.000 3.673 481 I HA 0.222 4.392 4.170 -0.000 0.000 0.281 481 I C 0.565 176.546 176.117 -0.227 0.000 1.182 481 I CA -0.118 61.059 61.300 -0.204 0.000 1.391 481 I CB 0.125 38.057 38.000 -0.114 0.000 1.383 481 I HN -0.015 nan 8.210 nan 0.000 0.456 482 N N 1.289 119.777 118.700 -0.353 0.000 2.426 482 N HA 0.181 4.921 4.740 -0.000 0.000 0.257 482 N C -1.600 173.625 175.510 -0.475 0.000 1.002 482 N CA -0.151 52.743 53.050 -0.259 0.000 0.942 482 N CB 0.934 39.319 38.487 -0.170 0.000 1.112 482 N HN 0.052 nan 8.380 nan 0.000 0.499 483 W N 0.789 121.988 121.300 -0.168 0.000 2.512 483 W HA 0.370 5.030 4.660 -0.000 0.000 0.335 483 W C 0.264 176.600 176.519 -0.304 0.000 1.088 483 W CA -0.479 56.724 57.345 -0.235 0.000 1.236 483 W CB 1.154 30.535 29.460 -0.133 0.000 1.307 483 W HN 0.190 nan 8.180 nan 0.000 0.567 484 S N 2.144 117.665 115.700 -0.298 0.000 2.519 484 S HA 0.392 4.862 4.470 -0.000 0.000 0.309 484 S C -0.403 174.141 174.600 -0.094 0.000 1.100 484 S CA -1.044 56.968 58.200 -0.313 0.000 1.059 484 S CB 1.015 63.840 63.200 -0.624 0.000 1.008 484 S HN 0.269 nan 8.310 nan 0.000 0.478 485 K N 1.650 122.075 120.400 0.042 0.000 2.270 485 K HA 0.413 4.733 4.320 -0.000 0.000 0.276 485 K C -0.691 176.027 176.600 0.196 0.000 1.023 485 K CA -0.413 55.949 56.287 0.124 0.000 0.955 485 K CB 0.743 33.291 32.500 0.079 0.000 0.975 485 K HN 0.305 nan 8.250 nan 0.000 0.471 486 V N 4.810 124.882 119.914 0.263 0.000 2.394 486 V HA 0.174 4.294 4.120 -0.000 0.000 0.282 486 V C -1.919 174.284 176.094 0.182 0.000 1.031 486 V CA -1.752 60.707 62.300 0.265 0.000 0.881 486 V CB 1.338 33.360 31.823 0.332 0.000 0.982 486 V HN 0.729 nan 8.190 nan 0.000 0.451 487 P HA 0.304 nan 4.420 nan 0.000 0.235 487 P C -0.553 176.757 177.300 0.016 0.000 1.765 487 P CA 0.192 63.325 63.100 0.055 0.000 1.034 487 P CB 0.291 32.016 31.700 0.043 0.000 1.984 488 A N 3.157 125.983 122.820 0.010 0.000 2.476 488 A HA 0.575 4.895 4.320 -0.000 0.000 0.280 488 A C -0.655 176.741 177.584 -0.313 0.000 1.081 488 A CA -0.583 51.356 52.037 -0.163 0.000 0.753 488 A CB 0.825 19.791 19.000 -0.057 0.000 1.248 488 A HN 0.248 nan 8.150 nan 0.000 0.424 489 I N 2.536 122.840 120.570 -0.443 0.000 2.354 489 I HA 0.471 4.640 4.170 -0.000 0.000 0.292 489 I C -0.908 174.812 176.117 -0.663 0.000 0.989 489 I CA -0.367 60.691 61.300 -0.403 0.000 1.188 489 I CB 1.273 39.136 38.000 -0.227 0.000 1.342 489 I HN 0.578 nan 8.210 nan 0.000 0.457 490 F N 3.846 123.516 119.950 -0.468 0.000 2.470 490 F HA 0.397 4.924 4.527 -0.000 0.000 0.329 490 F C 0.518 176.002 175.800 -0.527 0.000 1.072 490 F CA -0.705 56.919 58.000 -0.626 0.000 0.989 490 F CB 1.102 39.413 39.000 -1.147 0.000 1.193 490 F HN 0.358 nan 8.300 nan 0.000 0.481 491 E N 0.788 120.920 120.200 -0.114 0.000 2.167 491 E HA 0.176 4.526 4.350 -0.000 0.000 0.284 491 E C 0.292 176.949 176.600 0.095 0.000 1.016 491 E CA -0.200 56.156 56.400 -0.073 0.000 0.817 491 E CB 1.233 30.822 29.700 -0.184 0.000 1.080 491 E HN 0.611 nan 8.360 nan 0.000 0.397 492 S N 3.256 119.098 115.700 0.237 0.000 2.400 492 S HA -0.216 4.253 4.470 -0.000 0.000 0.232 492 S C 1.813 176.460 174.600 0.079 0.000 1.025 492 S CA 1.257 59.686 58.200 0.382 0.000 0.993 492 S CB -0.161 63.316 63.200 0.462 0.000 0.808 492 S HN 0.561 nan 8.310 nan 0.000 0.478 493 R N 1.692 122.132 120.500 -0.099 0.000 2.241 493 R HA 0.042 4.382 4.340 -0.000 0.000 0.224 493 R C 1.443 177.512 176.300 -0.385 0.000 1.101 493 R CA 1.137 57.082 56.100 -0.257 0.000 0.995 493 R CB -0.352 29.567 30.300 -0.634 0.000 0.870 493 R HN 0.254 nan 8.270 nan 0.000 0.463 494 K N 0.870 121.001 120.400 -0.449 0.000 2.525 494 K HA 0.113 4.433 4.320 -0.000 0.000 0.192 494 K C 0.573 177.036 176.600 -0.228 0.000 1.029 494 K CA 0.404 56.275 56.287 -0.693 0.000 1.029 494 K CB 0.251 32.313 32.500 -0.729 0.000 0.814 494 K HN 0.258 nan 8.250 nan 0.000 0.503 495 L N 1.654 122.802 121.223 -0.124 0.000 3.096 495 L HA 0.134 4.474 4.340 -0.000 0.000 0.247 495 L C -0.026 176.809 176.870 -0.058 0.000 1.321 495 L CA -0.489 54.303 54.840 -0.080 0.000 1.044 495 L CB 0.262 42.228 42.059 -0.156 0.000 1.434 495 L HN 0.007 nan 8.230 nan 0.000 0.533 496 S N -3.845 111.788 115.700 -0.111 0.000 2.600 496 S HA 0.365 4.835 4.470 -0.000 0.000 0.300 496 S C 0.393 174.908 174.600 -0.142 0.000 1.087 496 S CA -0.802 57.405 58.200 0.012 0.000 0.965 496 S CB 2.191 65.506 63.200 0.191 0.000 1.089 496 S HN 0.102 nan 8.310 nan 0.000 0.496 497 D N 1.168 121.605 120.400 0.060 0.000 2.190 497 D HA -0.112 4.527 4.640 -0.000 0.000 0.200 497 D C 1.003 177.326 176.300 0.038 0.000 0.992 497 D CA 1.486 55.548 54.000 0.103 0.000 0.854 497 D CB -0.215 40.738 40.800 0.254 0.000 0.936 497 D HN 0.685 nan 8.370 nan 0.000 0.462 498 D N -1.069 119.383 120.400 0.088 0.000 2.277 498 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 498 D C 1.596 177.955 176.300 0.098 0.000 0.962 498 D CA 0.396 54.414 54.000 0.031 0.000 0.865 498 D CB 0.126 40.925 40.800 -0.002 0.000 0.939 498 D HN 0.313 nan 8.370 nan 0.000 0.510 499 Y N 2.054 122.398 120.300 0.074 0.000 2.441 499 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 499 Y C 1.001 176.827 175.900 -0.122 0.000 1.118 499 Y CA -0.007 58.133 58.100 0.067 0.000 1.215 499 Y CB 0.239 38.697 38.460 -0.005 0.000 1.118 499 Y HN -0.262 nan 8.280 nan 0.000 0.547 500 V N 2.449 122.231 119.914 -0.219 0.000 2.715 500 V HA 0.151 4.271 4.120 -0.000 0.000 0.299 500 V C -0.050 175.858 176.094 -0.309 0.000 1.054 500 V CA -0.830 61.282 62.300 -0.313 0.000 1.077 500 V CB 0.479 32.044 31.823 -0.430 0.000 0.972 500 V HN 0.448 nan 8.190 nan 0.000 0.484 501 Q N 3.513 123.151 119.800 -0.269 0.000 2.317 501 Q HA 0.694 5.034 4.340 -0.000 0.000 0.229 501 Q C 0.269 176.188 176.000 -0.136 0.000 0.984 501 Q CA -0.067 55.606 55.803 -0.217 0.000 0.911 501 Q CB 1.214 29.844 28.738 -0.180 0.000 1.217 501 Q HN 2.079 nan 8.270 nan 0.000 0.501 502 G N -0.640 108.100 108.800 -0.100 0.000 2.612 502 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.686 502 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.686 502 G C 0.295 175.216 174.900 0.034 0.000 1.274 502 G CA -0.354 44.728 45.100 -0.031 0.000 0.849 502 G HN 0.924 nan 8.290 nan 0.000 0.595 503 G N -0.454 108.400 108.800 0.089 0.000 2.484 503 G HA2 0.488 4.448 3.960 -0.000 0.000 0.218 503 G HA3 0.488 4.448 3.960 -0.000 0.000 0.218 503 G C 0.973 175.928 174.900 0.093 0.000 1.130 503 G CA 1.311 46.524 45.100 0.189 0.000 0.784 503 G HN 1.754 nan 8.290 nan 0.000 0.543 504 G N 0.112 108.850 108.800 -0.103 0.000 2.468 504 G HA2 0.497 4.457 3.960 -0.000 0.000 0.315 504 G HA3 0.497 4.457 3.960 -0.000 0.000 0.315 504 G C -0.593 173.885 174.900 -0.702 0.000 1.203 504 G CA -0.833 43.893 45.100 -0.624 0.000 0.962 504 G HN 0.372 nan 8.290 nan 0.000 0.476 505 F N 0.750 119.757 119.950 -1.572 0.000 2.576 505 F HA 0.516 5.042 4.527 -0.000 0.000 0.365 505 F C -0.868 174.621 175.800 -0.518 0.000 1.506 505 F CA -1.987 55.570 58.000 -0.738 0.000 1.113 505 F CB 0.278 38.983 39.000 -0.492 0.000 1.293 505 F HN 0.195 nan 8.300 nan 0.000 0.540 506 F N 0.189 119.863 119.950 -0.461 0.000 2.729 506 F HA 0.253 4.779 4.527 -0.000 0.000 0.315 506 F C 1.536 176.786 175.800 -0.915 0.000 1.102 506 F CA -0.271 57.194 58.000 -0.891 0.000 1.204 506 F CB -0.164 37.877 39.000 -1.598 0.000 1.052 506 F HN 0.290 nan 8.300 nan 0.000 0.551 507 T N -2.364 111.839 114.554 -0.585 0.000 3.166 507 T HA 0.784 5.134 4.350 -0.000 0.000 0.182 507 T C 0.877 175.092 174.700 -0.808 0.000 0.810 507 T CA 0.220 61.617 62.100 -1.172 0.000 1.441 507 T CB 0.378 68.578 68.868 -1.113 0.000 2.201 507 T HN 0.243 nan 8.240 nan 0.000 0.414 508 G N 0.161 108.516 108.800 -0.742 0.000 2.352 508 G HA2 0.523 4.483 3.960 -0.000 0.000 0.302 508 G HA3 0.523 4.483 3.960 -0.000 0.000 0.302 508 G C -1.095 173.678 174.900 -0.212 0.000 1.370 508 G CA -0.511 44.475 45.100 -0.189 0.000 0.918 508 G HN 0.931 nan 8.290 nan 0.000 0.610 509 A N -0.396 122.338 122.820 -0.143 0.000 2.440 509 A HA 0.763 5.083 4.320 -0.000 0.000 0.251 509 A C -0.746 176.670 177.584 -0.281 0.000 1.089 509 A CA 0.276 52.079 52.037 -0.391 0.000 0.779 509 A CB 0.037 18.225 19.000 -1.354 0.000 1.022 509 A HN 0.993 nan 8.150 nan 0.000 0.492 510 F N 0.577 120.444 119.950 -0.139 0.000 2.579 510 F HA 0.613 5.140 4.527 -0.000 0.000 0.324 510 F C 0.137 176.245 175.800 0.513 0.000 1.058 510 F CA -0.649 57.421 58.000 0.117 0.000 0.944 510 F CB 2.321 41.280 39.000 -0.068 0.000 1.245 510 F HN 0.419 nan 8.300 nan 0.000 0.477 511 V N 1.492 121.812 119.914 0.677 0.000 2.656 511 V HA 0.974 5.094 4.120 -0.000 0.000 0.307 511 V C -0.597 175.842 176.094 0.575 0.000 1.051 511 V CA 0.119 62.836 62.300 0.695 0.000 0.893 511 V CB 1.246 33.472 31.823 0.672 0.000 0.999 511 V HN 0.941 nan 8.190 nan 0.000 0.426 512 G N 5.309 114.478 108.800 0.615 0.000 2.634 512 G HA2 0.638 4.598 3.960 -0.000 0.000 0.309 512 G HA3 0.638 4.598 3.960 -0.000 0.000 0.309 512 G C -1.483 173.670 174.900 0.422 0.000 1.299 512 G CA -0.196 45.159 45.100 0.424 0.000 0.798 512 G HN 1.342 nan 8.290 nan 0.000 0.490 513 I N -0.950 119.714 120.570 0.156 0.000 2.647 513 I HA 0.755 4.925 4.170 -0.000 0.000 0.295 513 I C -1.131 174.897 176.117 -0.148 0.000 1.078 513 I CA -1.126 60.102 61.300 -0.120 0.000 1.048 513 I CB 2.552 40.152 38.000 -0.668 0.000 1.239 513 I HN 0.664 nan 8.210 nan 0.000 0.421 514 N N 4.166 122.769 118.700 -0.161 0.000 2.732 514 N HA 0.539 5.279 4.740 -0.000 0.000 0.259 514 N C -1.901 173.563 175.510 -0.075 0.000 1.402 514 N CA -0.612 52.354 53.050 -0.140 0.000 0.829 514 N CB 2.230 40.497 38.487 -0.366 0.000 1.495 514 N HN 0.872 nan 8.380 nan 0.000 0.511 515 C N 1.260 120.496 119.300 -0.106 0.000 2.516 515 C HA 0.666 5.126 4.460 -0.000 0.000 0.338 515 C C -0.959 173.963 174.990 -0.113 0.000 1.132 515 C CA -0.600 58.319 59.018 -0.164 0.000 1.310 515 C CB -0.763 26.889 27.740 -0.147 0.000 1.898 515 C HN 0.666 nan 8.230 nan 0.000 0.452 516 I N 4.960 125.467 120.570 -0.105 0.000 2.377 516 I HA 0.425 4.595 4.170 -0.000 0.000 0.293 516 I C -0.725 175.419 176.117 0.046 0.000 0.987 516 I CA 0.250 61.528 61.300 -0.037 0.000 1.185 516 I CB 1.569 39.539 38.000 -0.050 0.000 1.341 516 I HN 0.584 nan 8.210 nan 0.000 0.455 517 D N 6.741 127.167 120.400 0.043 0.000 2.336 517 D HA 0.258 4.898 4.640 -0.000 0.000 0.248 517 D C 0.658 176.965 176.300 0.011 0.000 1.326 517 D CA -0.379 53.651 54.000 0.051 0.000 0.973 517 D CB 1.055 41.898 40.800 0.073 0.000 1.255 517 D HN 0.229 nan 8.370 nan 0.000 0.558 518 I N 1.955 122.526 120.570 0.002 0.000 2.614 518 I HA -0.163 4.007 4.170 -0.000 0.000 0.258 518 I C 2.380 178.479 176.117 -0.031 0.000 1.189 518 I CA 1.079 62.374 61.300 -0.009 0.000 1.462 518 I CB -1.568 36.437 38.000 0.007 0.000 1.092 518 I HN 0.472 nan 8.210 nan 0.000 0.442 519 T N -1.185 113.337 114.554 -0.054 0.000 2.881 519 T HA -0.006 4.344 4.350 -0.000 0.000 0.270 519 T C 1.729 176.396 174.700 -0.056 0.000 1.068 519 T CA 1.277 63.332 62.100 -0.074 0.000 1.131 519 T CB -0.355 68.446 68.868 -0.112 0.000 0.871 519 T HN 0.512 nan 8.240 nan 0.000 0.479 520 G N 1.322 110.098 108.800 -0.041 0.000 2.175 520 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 520 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 520 G C 0.744 175.623 174.900 -0.035 0.000 0.982 520 G CA 0.190 45.269 45.100 -0.036 0.000 0.641 520 G HN 0.512 nan 8.290 nan 0.000 0.527 521 N N 1.481 120.158 118.700 -0.038 0.000 2.515 521 N HA 0.019 4.759 4.740 -0.000 0.000 0.185 521 N C 1.074 176.584 175.510 0.001 0.000 1.109 521 N CA 0.754 53.783 53.050 -0.035 0.000 0.903 521 N CB -0.314 38.137 38.487 -0.061 0.000 0.969 521 N HN 0.533 nan 8.380 nan 0.000 0.450 522 N N 0.599 119.315 118.700 0.027 0.000 2.735 522 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 522 N C -0.208 175.396 175.510 0.157 0.000 1.083 522 N CA 0.593 53.694 53.050 0.086 0.000 0.703 522 N CB -1.417 37.097 38.487 0.046 0.000 1.005 522 N HN 0.476 nan 8.380 nan 0.000 0.550 523 K N 1.665 122.139 120.400 0.123 0.000 2.472 523 K HA 0.043 4.363 4.320 -0.000 0.000 0.280 523 K C -2.110 174.633 176.600 0.238 0.000 1.028 523 K CA -0.655 55.716 56.287 0.140 0.000 1.045 523 K CB 0.626 33.169 32.500 0.071 0.000 0.902 523 K HN 0.010 nan 8.250 nan 0.000 0.478 524 P HA 0.111 nan 4.420 nan 0.000 0.280 524 P C -1.509 175.874 177.300 0.139 0.000 1.244 524 P CA -0.410 62.708 63.100 0.030 0.000 0.784 524 P CB 1.527 33.188 31.700 -0.065 0.000 0.913 525 A N 2.882 125.692 122.820 -0.016 0.000 2.331 525 A HA 0.518 4.837 4.320 -0.000 0.000 0.320 525 A C -0.721 176.721 177.584 -0.236 0.000 1.138 525 A CA -0.526 51.427 52.037 -0.140 0.000 0.790 525 A CB 0.608 19.291 19.000 -0.527 0.000 1.206 525 A HN 0.375 nan 8.150 nan 0.000 0.470 526 D N 1.622 121.850 120.400 -0.285 0.000 2.349 526 D HA 0.512 5.151 4.640 -0.000 0.000 0.232 526 D C -1.240 174.979 176.300 -0.135 0.000 1.071 526 D CA 0.471 54.392 54.000 -0.133 0.000 0.832 526 D CB 0.835 41.610 40.800 -0.041 0.000 1.086 526 D HN 0.305 nan 8.370 nan 0.000 0.504 527 F N 1.174 121.151 119.950 0.045 0.000 2.411 527 F HA 0.148 4.675 4.527 -0.000 0.000 0.352 527 F C 1.556 177.505 175.800 0.248 0.000 1.123 527 F CA -0.753 57.321 58.000 0.124 0.000 1.044 527 F CB 1.686 40.714 39.000 0.047 0.000 1.135 527 F HN 0.178 nan 8.300 nan 0.000 0.461 528 D N 2.186 122.789 120.400 0.338 0.000 2.194 528 D HA -0.057 4.583 4.640 -0.000 0.000 0.204 528 D C -0.521 176.066 176.300 0.479 0.000 0.964 528 D CA 1.403 55.547 54.000 0.241 0.000 0.846 528 D CB 0.255 40.938 40.800 -0.195 0.000 0.962 528 D HN 0.417 nan 8.370 nan 0.000 0.490 529 Y N -3.190 117.379 120.300 0.448 0.000 2.689 529 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 529 Y C -1.975 174.125 175.900 0.332 0.000 1.208 529 Y CA -2.002 56.231 58.100 0.222 0.000 1.055 529 Y CB 0.547 39.082 38.460 0.124 0.000 1.304 529 Y HN -0.202 nan 8.280 nan 0.000 0.455 530 F N 1.867 121.907 119.950 0.149 0.000 2.579 530 F HA 0.707 5.234 4.527 -0.000 0.000 0.325 530 F C -1.340 174.664 175.800 0.340 0.000 1.162 530 F CA -1.014 57.163 58.000 0.295 0.000 0.946 530 F CB 1.106 40.297 39.000 0.319 0.000 1.211 530 F HN 0.901 nan 8.300 nan 0.000 0.447 531 C N 5.108 124.340 119.300 -0.114 0.000 2.358 531 C HA 0.556 5.016 4.460 -0.000 0.000 0.342 531 C C -1.159 173.729 174.990 -0.170 0.000 1.234 531 C CA -0.614 58.387 59.018 -0.028 0.000 1.969 531 C CB 0.535 28.302 27.740 0.045 0.000 2.346 531 C HN 0.737 nan 8.230 nan 0.000 0.525 532 Y N 2.675 122.943 120.300 -0.052 0.000 2.315 532 Y HA 0.513 5.062 4.550 -0.000 0.000 0.324 532 Y C -0.513 175.423 175.900 0.061 0.000 1.062 532 Y CA -0.560 57.513 58.100 -0.045 0.000 1.159 532 Y CB 0.597 39.015 38.460 -0.071 0.000 1.145 532 Y HN 0.703 nan 8.280 nan 0.000 0.442 533 K N 5.548 125.698 120.400 -0.417 0.000 2.613 533 K HA 0.379 4.699 4.320 -0.000 0.000 0.248 533 K C -1.211 175.174 176.600 -0.359 0.000 0.959 533 K CA -0.460 55.649 56.287 -0.298 0.000 0.855 533 K CB 1.130 33.553 32.500 -0.127 0.000 1.143 533 K HN 0.756 nan 8.250 nan 0.000 0.437 534 E N 2.753 122.745 120.200 -0.348 0.000 2.366 534 E HA 0.081 4.431 4.350 -0.000 0.000 0.266 534 E C -0.200 176.352 176.600 -0.080 0.000 1.051 534 E CA -0.486 55.802 56.400 -0.186 0.000 0.884 534 E CB 1.047 30.676 29.700 -0.117 0.000 1.006 534 E HN 0.480 nan 8.360 nan 0.000 0.417 535 E N 0.000 120.178 120.200 -0.037 0.000 2.725 535 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 535 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 535 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 535 E HN 0.000 nan 8.360 nan 0.000 0.440