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_A 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 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 3 L N -0.328 120.894 121.223 -0.001 0.000 2.424 3 L HA 0.797 5.137 4.340 0.000 0.000 0.258 3 L C -0.930 175.959 176.870 0.032 0.000 0.995 3 L CA -1.131 53.723 54.840 0.023 0.000 0.821 3 L CB 0.805 42.883 42.059 0.031 0.000 1.383 3 L HN 0.777 nan 8.230 nan 0.000 0.410 4 I N 1.842 122.445 120.570 0.055 0.000 2.396 4 I HA 0.318 4.489 4.170 0.000 0.000 0.289 4 I C -0.060 176.103 176.117 0.075 0.000 1.056 4 I CA -0.166 61.180 61.300 0.075 0.000 1.365 4 I CB 0.961 39.020 38.000 0.099 0.000 1.407 4 I HN 0.605 nan 8.210 nan 0.000 0.509 5 K N 7.130 127.573 120.400 0.071 0.000 2.347 5 K HA 0.287 4.608 4.320 0.000 0.000 0.262 5 K C -0.557 176.072 176.600 0.048 0.000 1.052 5 K CA -0.428 55.894 56.287 0.059 0.000 0.946 5 K CB 0.316 32.847 32.500 0.052 0.000 1.220 5 K HN 0.381 nan 8.250 nan 0.000 0.450 6 N N 4.365 123.092 118.700 0.045 0.000 2.525 6 N HA 0.290 5.030 4.740 0.000 0.000 0.271 6 N C -2.451 173.068 175.510 0.015 0.000 1.194 6 N CA -1.475 51.585 53.050 0.016 0.000 0.964 6 N CB 0.747 39.251 38.487 0.028 0.000 1.126 6 N HN 0.415 nan 8.380 nan 0.000 0.452 7 P HA 0.211 nan 4.420 nan 0.000 0.279 7 P C 0.887 178.128 177.300 -0.099 0.000 1.239 7 P CA -0.348 62.705 63.100 -0.078 0.000 0.789 7 P CB 0.604 32.250 31.700 -0.090 0.000 0.933 8 I N -0.196 120.269 120.570 -0.176 0.000 2.617 8 I HA 0.059 4.229 4.170 0.000 0.000 0.256 8 I C 0.215 176.139 176.117 -0.321 0.000 1.167 8 I CA 1.071 62.241 61.300 -0.217 0.000 1.469 8 I CB -0.369 37.406 38.000 -0.374 0.000 1.098 8 I HN 0.072 nan 8.210 nan 0.000 0.436 9 L N 2.586 123.570 121.223 -0.399 0.000 2.316 9 L HA 0.547 4.888 4.340 0.000 0.000 0.280 9 L C -0.308 176.409 176.870 -0.256 0.000 1.006 9 L CA -0.431 54.155 54.840 -0.423 0.000 0.836 9 L CB 1.356 43.010 42.059 -0.675 0.000 1.221 9 L HN 0.114 nan 8.230 nan 0.000 0.418 10 R N 1.415 121.813 120.500 -0.169 0.000 2.573 10 R HA 0.752 5.092 4.340 0.000 0.000 0.272 10 R C 0.504 176.731 176.300 -0.121 0.000 1.009 10 R CA -0.022 56.004 56.100 -0.122 0.000 1.059 10 R CB 1.591 31.838 30.300 -0.088 0.000 1.112 10 R HN 0.801 nan 8.270 nan 0.000 0.517 11 G N 1.368 110.112 108.800 -0.093 0.000 2.749 11 G HA2 -0.334 3.626 3.960 0.000 0.000 0.242 11 G HA3 -0.334 3.626 3.960 0.000 0.000 0.242 11 G C -0.547 174.335 174.900 -0.029 0.000 1.364 11 G CA -0.129 44.930 45.100 -0.068 0.000 0.888 11 G HN 0.601 nan 8.290 nan 0.000 0.566 12 F N 2.309 122.147 119.950 -0.187 0.000 2.519 12 F HA 0.417 4.944 4.527 0.000 0.000 0.381 12 F C 0.560 176.321 175.800 -0.066 0.000 1.076 12 F CA -0.253 57.679 58.000 -0.114 0.000 1.095 12 F CB -0.276 38.628 39.000 -0.160 0.000 1.046 12 F HN 0.385 nan 8.300 nan 0.000 0.559 13 N N 6.981 125.569 118.700 -0.186 0.000 2.805 13 N HA 0.172 4.912 4.740 0.000 0.000 0.216 13 N C -3.056 172.369 175.510 -0.141 0.000 1.447 13 N CA -0.615 52.264 53.050 -0.284 0.000 0.785 13 N CB 1.433 39.768 38.487 -0.254 0.000 1.458 13 N HN 0.276 nan 8.380 nan 0.000 0.547 14 P HA 0.365 nan 4.420 nan 0.000 0.281 14 P C -0.586 176.697 177.300 -0.028 0.000 1.281 14 P CA 0.058 63.170 63.100 0.021 0.000 0.811 14 P CB 0.758 32.541 31.700 0.139 0.000 1.154 15 D N -2.284 118.085 120.400 -0.052 0.000 2.697 15 D HA -0.107 4.534 4.640 0.000 0.000 0.238 15 D C -2.045 174.287 176.300 0.054 0.000 1.152 15 D CA 0.418 54.331 54.000 -0.145 0.000 0.666 15 D CB -1.615 38.984 40.800 -0.335 0.000 1.037 15 D HN 0.341 nan 8.370 nan 0.000 0.423 16 P HA 0.070 nan 4.420 nan 0.000 0.271 16 P C -0.192 177.213 177.300 0.175 0.000 1.226 16 P CA 0.064 63.208 63.100 0.073 0.000 0.765 16 P CB 1.373 33.069 31.700 -0.008 0.000 0.835 17 S N 4.373 120.169 115.700 0.160 0.000 2.461 17 S HA 0.398 4.868 4.470 0.000 0.000 0.322 17 S C -0.208 174.506 174.600 0.191 0.000 1.063 17 S CA -0.884 57.424 58.200 0.181 0.000 1.120 17 S CB -0.480 62.841 63.200 0.201 0.000 0.968 17 S HN 0.414 nan 8.310 nan 0.000 0.467 18 I N 4.926 125.616 120.570 0.199 0.000 2.440 18 I HA 0.567 4.737 4.170 0.000 0.000 0.294 18 I C -0.544 175.771 176.117 0.330 0.000 0.995 18 I CA -0.355 61.108 61.300 0.272 0.000 1.306 18 I CB 0.880 39.038 38.000 0.264 0.000 1.407 18 I HN 0.778 nan 8.210 nan 0.000 0.501 19 C N 8.130 127.679 119.300 0.415 0.000 2.608 19 C HA 0.506 4.967 4.460 0.000 0.000 0.325 19 C C -0.518 174.723 174.990 0.418 0.000 1.147 19 C CA -0.686 58.594 59.018 0.437 0.000 1.359 19 C CB 1.267 29.309 27.740 0.504 0.000 1.912 19 C HN 0.942 nan 8.230 nan 0.000 0.466 20 R N 4.229 124.900 120.500 0.285 0.000 2.346 20 R HA 0.720 5.061 4.340 0.000 0.000 0.311 20 R C -0.658 175.632 176.300 -0.017 0.000 0.983 20 R CA -0.070 56.026 56.100 -0.007 0.000 0.880 20 R CB 1.273 31.568 30.300 -0.007 0.000 1.100 20 R HN 0.918 nan 8.270 nan 0.000 0.453 21 A N 5.048 127.744 122.820 -0.206 0.000 2.483 21 A HA 0.348 4.668 4.320 0.000 0.000 0.308 21 A C -0.362 176.981 177.584 -0.402 0.000 1.291 21 A CA -0.609 51.101 52.037 -0.544 0.000 0.774 21 A CB 0.420 18.915 19.000 -0.843 0.000 1.134 21 A HN 1.023 nan 8.150 nan 0.000 0.471 22 D N 1.022 121.259 120.400 -0.271 0.000 4.134 22 D HA -0.252 4.388 4.640 0.000 0.000 0.141 22 D C 1.264 177.355 176.300 -0.348 0.000 0.779 22 D CA 2.981 56.845 54.000 -0.227 0.000 1.126 22 D CB -1.082 39.609 40.800 -0.182 0.000 0.523 22 D HN 0.952 nan 8.370 nan 0.000 0.513 23 T N -1.369 112.952 114.554 -0.388 0.000 3.105 23 T HA 0.224 4.574 4.350 0.000 0.000 0.253 23 T C 0.008 174.497 174.700 -0.351 0.000 1.047 23 T CA -0.175 61.633 62.100 -0.486 0.000 0.944 23 T CB 0.331 68.907 68.868 -0.487 0.000 1.016 23 T HN 0.133 nan 8.240 nan 0.000 0.544 24 D N 1.210 121.371 120.400 -0.399 0.000 2.175 24 D HA 0.360 5.000 4.640 0.000 0.000 0.248 24 D C -1.121 174.743 176.300 -0.726 0.000 1.047 24 D CA -0.257 53.540 54.000 -0.337 0.000 0.883 24 D CB 1.284 42.030 40.800 -0.090 0.000 1.180 24 D HN 0.295 nan 8.370 nan 0.000 0.438 25 Y N 0.946 121.016 120.300 -0.383 0.000 2.364 25 Y HA 0.376 4.926 4.550 0.000 0.000 0.340 25 Y C -0.541 175.172 175.900 -0.311 0.000 0.975 25 Y CA -0.808 57.166 58.100 -0.209 0.000 1.089 25 Y CB 1.346 39.714 38.460 -0.153 0.000 1.192 25 Y HN 0.239 nan 8.280 nan 0.000 0.454 26 Y N 2.745 123.302 120.300 0.428 0.000 2.512 26 Y HA 0.682 5.232 4.550 0.000 0.000 0.348 26 Y C -0.657 175.481 175.900 0.397 0.000 0.990 26 Y CA -1.211 57.135 58.100 0.411 0.000 1.033 26 Y CB 1.913 40.525 38.460 0.253 0.000 1.259 26 Y HN 0.366 nan 8.280 nan 0.000 0.461 27 I N 2.406 123.261 120.570 0.476 0.000 2.447 27 I HA 0.629 4.800 4.170 0.000 0.000 0.287 27 I C -0.602 175.624 176.117 0.181 0.000 1.023 27 I CA -0.909 60.522 61.300 0.219 0.000 1.083 27 I CB 1.694 39.645 38.000 -0.082 0.000 1.245 27 I HN 0.735 nan 8.210 nan 0.000 0.434 28 A N 4.525 127.428 122.820 0.139 0.000 2.301 28 A HA 0.765 5.085 4.320 0.000 0.000 0.298 28 A C 0.052 177.652 177.584 0.027 0.000 1.185 28 A CA -0.332 51.742 52.037 0.062 0.000 0.830 28 A CB 0.516 19.552 19.000 0.060 0.000 1.112 28 A HN 0.703 nan 8.150 nan 0.000 0.508 29 T N -0.176 114.362 114.554 -0.026 0.000 2.912 29 T HA 0.665 5.015 4.350 0.000 0.000 0.288 29 T C 0.169 174.805 174.700 -0.106 0.000 1.030 29 T CA -0.222 61.835 62.100 -0.071 0.000 1.020 29 T CB 1.192 69.986 68.868 -0.124 0.000 1.056 29 T HN 0.990 nan 8.240 nan 0.000 0.480 30 S N 0.967 116.610 115.700 -0.096 0.000 2.576 30 S HA 0.378 4.849 4.470 0.000 0.000 0.276 30 S C 1.074 175.643 174.600 -0.052 0.000 1.339 30 S CA -0.104 58.015 58.200 -0.134 0.000 1.039 30 S CB 0.570 63.638 63.200 -0.220 0.000 0.902 30 S HN 1.075 nan 8.310 nan 0.000 0.516 31 T N -1.976 112.594 114.554 0.025 0.000 3.016 31 T HA 0.328 4.678 4.350 0.000 0.000 0.271 31 T C 0.519 175.672 174.700 0.756 0.000 0.968 31 T CA -0.243 62.095 62.100 0.397 0.000 0.891 31 T CB -0.819 68.167 68.868 0.197 0.000 1.149 31 T HN 0.542 nan 8.240 nan 0.000 0.524 32 F N 2.773 122.968 119.950 0.409 0.000 2.756 32 F HA -0.354 4.173 4.527 0.000 0.000 0.240 32 F C 1.887 177.832 175.800 0.242 0.000 1.487 32 F CA 1.969 60.180 58.000 0.353 0.000 1.859 32 F CB -1.157 38.037 39.000 0.323 0.000 1.319 32 F HN 0.321 nan 8.300 nan 0.000 0.230 33 E N 0.522 120.913 120.200 0.318 0.000 2.481 33 E HA -0.046 4.304 4.350 0.000 0.000 0.195 33 E C -0.052 176.485 176.600 -0.106 0.000 1.047 33 E CA 0.633 57.035 56.400 0.003 0.000 0.867 33 E CB -0.355 29.219 29.700 -0.209 0.000 0.858 33 E HN 0.512 nan 8.360 nan 0.000 0.513 34 W N 1.018 122.399 121.300 0.135 0.000 2.315 34 W HA 0.410 5.070 4.660 0.001 0.000 0.316 34 W C -0.295 176.271 176.519 0.079 0.000 1.211 34 W CA -0.758 56.618 57.345 0.051 0.000 1.201 34 W CB 0.513 30.027 29.460 0.090 0.000 1.184 34 W HN -0.118 nan 8.180 nan 0.000 0.544 35 F N 6.117 126.134 119.950 0.112 0.000 2.532 35 F HA 0.558 5.086 4.527 0.000 0.000 0.321 35 F C -1.933 173.820 175.800 -0.078 0.000 1.089 35 F CA -3.084 54.908 58.000 -0.013 0.000 0.926 35 F CB 1.445 40.406 39.000 -0.065 0.000 1.168 35 F HN 0.071 nan 8.300 nan 0.000 0.459 36 P HA 0.233 nan 4.420 nan 0.000 0.274 36 P C -0.574 176.336 177.300 -0.650 0.000 1.237 36 P CA -0.198 62.188 63.100 -1.190 0.000 0.793 36 P CB 0.884 32.126 31.700 -0.764 0.000 0.977 37 G N 0.100 108.509 108.800 -0.652 0.000 2.448 37 G HA2 0.459 4.419 3.960 0.000 0.000 0.285 37 G HA3 0.459 4.419 3.960 0.000 0.000 0.285 37 G C -0.598 174.152 174.900 -0.250 0.000 1.176 37 G CA -0.667 44.240 45.100 -0.321 0.000 0.852 37 G HN 0.433 nan 8.290 nan 0.000 0.530 38 V N 0.621 120.443 119.914 -0.153 0.000 3.497 38 V HA -0.187 3.933 4.120 0.000 0.000 0.484 38 V C 0.161 176.142 176.094 -0.189 0.000 0.682 38 V CA 0.285 62.478 62.300 -0.178 0.000 2.014 38 V CB -1.329 30.327 31.823 -0.278 0.000 2.451 38 V HN 0.945 nan 8.190 nan 0.000 0.502 39 Q N 4.483 124.175 119.800 -0.181 0.000 2.304 39 Q HA 0.617 4.957 4.340 0.000 0.000 0.260 39 Q C -0.145 175.668 176.000 -0.312 0.000 0.965 39 Q CA -0.144 55.425 55.803 -0.390 0.000 0.898 39 Q CB 2.033 30.620 28.738 -0.252 0.000 1.196 39 Q HN 0.739 nan 8.270 nan 0.000 0.402 40 I N 2.880 123.187 120.570 -0.440 0.000 2.406 40 I HA 0.267 4.437 4.170 0.000 0.000 0.290 40 I C -0.685 175.285 176.117 -0.245 0.000 0.999 40 I CA -0.718 60.461 61.300 -0.202 0.000 1.124 40 I CB 1.222 39.117 38.000 -0.175 0.000 1.289 40 I HN 0.567 nan 8.210 nan 0.000 0.441 41 H N 3.696 122.780 119.070 0.023 0.000 2.573 41 H HA 0.488 5.045 4.556 0.000 0.000 0.351 41 H C -0.705 174.821 175.328 0.329 0.000 1.163 41 H CA -0.481 55.632 56.048 0.108 0.000 1.205 41 H CB 1.528 31.391 29.762 0.168 0.000 1.605 41 H HN 0.484 nan 8.280 nan 0.000 0.525 42 H N 0.615 119.790 119.070 0.175 0.000 2.679 42 H HA 0.629 5.186 4.556 0.000 0.000 0.367 42 H C -1.118 174.147 175.328 -0.105 0.000 1.162 42 H CA -0.562 55.452 56.048 -0.057 0.000 1.181 42 H CB 1.952 31.520 29.762 -0.324 0.000 1.693 42 H HN 0.561 nan 8.280 nan 0.000 0.538 43 S N 2.404 117.461 115.700 -1.070 0.000 2.550 43 S HA 0.262 4.732 4.470 0.000 0.000 0.270 43 S C -0.074 174.099 174.600 -0.712 0.000 1.145 43 S CA -0.757 56.853 58.200 -0.983 0.000 0.852 43 S CB 1.676 63.678 63.200 -1.996 0.000 1.119 43 S HN 0.702 nan 8.310 nan 0.000 0.465 44 K N 1.457 121.677 120.400 -0.299 0.000 2.276 44 K HA 0.156 4.476 4.320 0.000 0.000 0.198 44 K C 0.456 176.959 176.600 -0.163 0.000 1.052 44 K CA 1.179 57.402 56.287 -0.108 0.000 0.984 44 K CB -0.068 32.395 32.500 -0.061 0.000 0.836 44 K HN 0.812 nan 8.250 nan 0.000 0.490 45 D N -0.889 119.303 120.400 -0.346 0.000 2.500 45 D HA 0.091 4.731 4.640 0.000 0.000 0.217 45 D C 0.850 176.892 176.300 -0.430 0.000 1.159 45 D CA -0.190 53.604 54.000 -0.343 0.000 0.828 45 D CB 0.035 40.670 40.800 -0.275 0.000 1.039 45 D HN 0.025 nan 8.370 nan 0.000 0.512 46 L N -0.899 119.985 121.223 -0.565 0.000 5.174 46 L HA -0.295 4.045 4.340 0.000 0.000 0.420 46 L C 1.115 177.973 176.870 -0.019 0.000 0.973 46 L CA 0.714 55.356 54.840 -0.330 0.000 1.381 46 L CB -1.646 40.174 42.059 -0.398 0.000 1.819 46 L HN 0.094 nan 8.230 nan 0.000 0.645 47 V N -1.476 118.333 119.914 -0.176 0.000 2.436 47 V HA 0.116 4.237 4.120 0.000 0.000 0.240 47 V C 1.133 177.250 176.094 0.038 0.000 1.040 47 V CA 1.435 63.724 62.300 -0.018 0.000 1.052 47 V CB -0.017 31.755 31.823 -0.087 0.000 0.707 47 V HN 0.339 nan 8.190 nan 0.000 0.469 48 N N -0.313 118.288 118.700 -0.166 0.000 2.419 48 N HA 0.313 5.053 4.740 0.000 0.000 0.277 48 N C -1.640 173.887 175.510 0.029 0.000 1.006 48 N CA -0.198 52.847 53.050 -0.007 0.000 0.923 48 N CB 1.594 39.965 38.487 -0.194 0.000 1.140 48 N HN 0.282 nan 8.380 nan 0.000 0.488 49 W N 0.599 122.108 121.300 0.348 0.000 2.844 49 W HA 0.361 5.021 4.660 0.001 0.000 0.340 49 W C 0.210 176.899 176.519 0.283 0.000 1.093 49 W CA -0.592 56.917 57.345 0.273 0.000 1.212 49 W CB 0.978 30.500 29.460 0.104 0.000 1.422 49 W HN 0.517 nan 8.180 nan 0.000 0.515 50 H N -0.002 119.106 119.070 0.063 0.000 2.851 50 H HA 0.688 5.244 4.556 0.000 0.000 0.372 50 H C -1.515 173.802 175.328 -0.018 0.000 1.158 50 H CA -1.547 54.479 56.048 -0.036 0.000 1.159 50 H CB 1.759 31.308 29.762 -0.356 0.000 1.757 50 H HN 0.382 nan 8.280 nan 0.000 0.546 51 L N 3.899 125.068 121.223 -0.091 0.000 2.313 51 L HA 0.157 4.497 4.340 0.000 0.000 0.282 51 L C 0.454 177.068 176.870 -0.426 0.000 1.092 51 L CA 0.114 54.697 54.840 -0.429 0.000 0.831 51 L CB 0.981 42.821 42.059 -0.366 0.000 1.159 51 L HN 0.809 nan 8.230 nan 0.000 0.442 52 V N 2.058 121.683 119.914 -0.482 0.000 3.497 52 V HA 0.818 4.939 4.120 0.000 0.000 0.272 52 V C 0.396 176.308 176.094 -0.304 0.000 1.474 52 V CA 0.478 62.538 62.300 -0.401 0.000 1.025 52 V CB -0.265 31.275 31.823 -0.472 0.000 0.820 52 V HN 0.928 nan 8.190 nan 0.000 0.437 53 A N -0.297 122.290 122.820 -0.387 0.000 2.612 53 A HA 0.854 5.175 4.320 0.000 0.000 0.293 53 A C -1.623 175.624 177.584 -0.562 0.000 1.075 53 A CA -0.510 51.341 52.037 -0.311 0.000 0.680 53 A CB 1.132 20.010 19.000 -0.204 0.000 1.279 53 A HN 0.567 nan 8.150 nan 0.000 0.411 54 H N 1.328 120.270 119.070 -0.213 0.000 2.917 54 H HA 0.365 4.921 4.556 0.000 0.000 0.279 54 H C -2.298 172.822 175.328 -0.346 0.000 1.211 54 H CA -1.283 54.593 56.048 -0.288 0.000 1.534 54 H CB 1.469 31.063 29.762 -0.281 0.000 1.581 54 H HN 0.385 nan 8.280 nan 0.000 0.510 55 P HA -0.157 nan 4.420 nan 0.000 0.216 55 P C 0.027 177.004 177.300 -0.539 0.000 1.150 55 P CA 1.190 63.877 63.100 -0.689 0.000 0.843 55 P CB 0.445 31.208 31.700 -1.561 0.000 0.787 56 L N 0.683 121.575 121.223 -0.551 0.000 2.422 56 L HA 0.215 4.555 4.340 0.000 0.000 0.256 56 L C 0.638 177.180 176.870 -0.547 0.000 1.202 56 L CA -0.218 54.296 54.840 -0.543 0.000 1.119 56 L CB -0.440 41.221 42.059 -0.664 0.000 1.383 56 L HN 0.064 nan 8.230 nan 0.000 0.411 57 N N 1.813 120.321 118.700 -0.320 0.000 2.238 57 N HA 0.074 4.814 4.740 0.000 0.000 0.235 57 N C -0.004 175.579 175.510 0.122 0.000 1.209 57 N CA -0.581 52.319 53.050 -0.250 0.000 0.879 57 N CB 0.587 38.992 38.487 -0.135 0.000 1.136 57 N HN 0.512 nan 8.380 nan 0.000 0.517 58 R N -2.440 118.151 120.500 0.151 0.000 2.774 58 R HA 0.534 4.874 4.340 0.000 0.000 0.272 58 R C -0.359 176.048 176.300 0.178 0.000 1.000 58 R CA -0.722 55.495 56.100 0.194 0.000 0.906 58 R CB 0.368 30.719 30.300 0.085 0.000 1.227 58 R HN -0.260 nan 8.270 nan 0.000 0.468 59 T N 0.499 115.112 114.554 0.098 0.000 2.788 59 T HA -0.196 4.154 4.350 0.000 0.000 0.268 59 T C 1.777 176.488 174.700 0.019 0.000 1.044 59 T CA 2.270 64.391 62.100 0.035 0.000 1.139 59 T CB -0.269 68.582 68.868 -0.028 0.000 0.867 59 T HN 0.761 nan 8.240 nan 0.000 0.454 60 S N 1.293 117.002 115.700 0.015 0.000 2.419 60 S HA 0.023 4.493 4.470 0.000 0.000 0.233 60 S C 1.958 176.549 174.600 -0.015 0.000 1.016 60 S CA 0.768 58.967 58.200 -0.001 0.000 0.974 60 S CB -0.592 62.614 63.200 0.010 0.000 0.786 60 S HN 0.435 nan 8.310 nan 0.000 0.492 61 L N -0.488 120.732 121.223 -0.005 0.000 2.249 61 L HA 0.414 4.754 4.340 0.000 0.000 0.207 61 L C 0.212 177.047 176.870 -0.057 0.000 1.090 61 L CA 0.293 55.111 54.840 -0.036 0.000 0.802 61 L CB 0.132 42.127 42.059 -0.107 0.000 0.947 61 L HN 0.306 nan 8.230 nan 0.000 0.453 62 L N -0.085 121.140 121.223 0.002 0.000 2.596 62 L HA 0.417 4.757 4.340 0.000 0.000 0.265 62 L C -1.744 175.197 176.870 0.117 0.000 0.962 62 L CA -0.295 54.578 54.840 0.055 0.000 0.891 62 L CB 1.498 43.569 42.059 0.020 0.000 1.248 62 L HN -0.189 nan 8.230 nan 0.000 0.410 63 D N 5.495 125.925 120.400 0.049 0.000 2.446 63 D HA 0.396 5.036 4.640 0.000 0.000 0.251 63 D C -0.106 176.196 176.300 0.003 0.000 1.137 63 D CA -0.123 53.880 54.000 0.004 0.000 0.890 63 D CB 0.918 41.707 40.800 -0.018 0.000 1.071 63 D HN 0.649 nan 8.370 nan 0.000 0.528 64 M N 2.051 121.639 119.600 -0.020 0.000 2.496 64 M HA 0.136 4.616 4.480 0.000 0.000 0.330 64 M C 0.646 176.864 176.300 -0.138 0.000 1.133 64 M CA -0.446 54.832 55.300 -0.036 0.000 0.964 64 M CB 0.509 33.121 32.600 0.020 0.000 1.401 64 M HN 0.097 nan 8.290 nan 0.000 0.520 65 K N 1.339 121.641 120.400 -0.164 0.000 2.472 65 K HA 0.116 4.436 4.320 0.000 0.000 0.280 65 K C 1.097 177.435 176.600 -0.437 0.000 1.028 65 K CA 1.241 57.374 56.287 -0.257 0.000 1.045 65 K CB 0.216 32.646 32.500 -0.116 0.000 0.902 65 K HN 0.498 nan 8.250 nan 0.000 0.478 66 G N 2.737 111.015 108.800 -0.869 0.000 2.184 66 G HA2 -0.280 3.681 3.960 0.000 0.000 0.264 66 G HA3 -0.280 3.681 3.960 0.000 0.000 0.264 66 G C -0.099 174.558 174.900 -0.406 0.000 0.975 66 G CA 0.224 44.723 45.100 -1.001 0.000 0.642 66 G HN 0.707 nan 8.290 nan 0.000 0.536 67 N N 2.112 120.655 118.700 -0.261 0.000 2.441 67 N HA 0.387 5.128 4.740 0.000 0.000 0.251 67 N C -1.708 173.750 175.510 -0.088 0.000 1.242 67 N CA -0.741 52.239 53.050 -0.117 0.000 0.898 67 N CB 0.693 39.150 38.487 -0.049 0.000 1.100 67 N HN 0.256 nan 8.380 nan 0.000 0.443 68 P HA 0.027 nan 4.420 nan 0.000 0.272 68 P C -0.618 176.705 177.300 0.039 0.000 1.230 68 P CA -0.260 62.846 63.100 0.011 0.000 0.788 68 P CB 0.501 32.223 31.700 0.038 0.000 0.949 69 N N 0.680 119.402 118.700 0.036 0.000 2.357 69 N HA -0.051 4.689 4.740 0.000 0.000 0.257 69 N C 0.671 176.234 175.510 0.088 0.000 1.250 69 N CA 0.692 53.767 53.050 0.041 0.000 0.862 69 N CB -0.522 37.993 38.487 0.046 0.000 1.066 69 N HN 0.375 nan 8.380 nan 0.000 0.468 70 S N -1.341 114.428 115.700 0.115 0.000 3.380 70 S HA -0.149 4.321 4.470 0.000 0.000 0.300 70 S C 0.906 175.890 174.600 0.640 0.000 1.255 70 S CA 0.997 59.324 58.200 0.211 0.000 0.963 70 S CB -1.293 61.825 63.200 -0.138 0.000 1.106 70 S HN 0.911 nan 8.310 nan 0.000 0.629 71 G N -0.046 109.042 108.800 0.480 0.000 2.531 71 G HA2 0.680 4.640 3.960 0.000 0.000 0.253 71 G HA3 0.680 4.640 3.960 0.000 0.000 0.253 71 G C 0.931 176.122 174.900 0.485 0.000 1.439 71 G CA 0.299 45.685 45.100 0.476 0.000 1.056 71 G HN 1.495 nan 8.290 nan 0.000 0.555 72 G N -0.794 108.150 108.800 0.240 0.000 2.556 72 G HA2 -0.230 3.731 3.960 0.000 0.000 0.283 72 G HA3 -0.230 3.731 3.960 0.000 0.000 0.283 72 G C 0.148 175.175 174.900 0.211 0.000 1.177 72 G CA 0.156 45.373 45.100 0.195 0.000 0.978 72 G HN 0.852 nan 8.290 nan 0.000 0.554 73 I N 1.367 122.009 120.570 0.121 0.000 2.406 73 I HA 0.273 4.443 4.170 0.000 0.000 0.293 73 I C 0.530 176.454 176.117 -0.323 0.000 1.101 73 I CA -0.384 60.915 61.300 -0.002 0.000 1.334 73 I CB -0.530 37.448 38.000 -0.036 0.000 1.421 73 I HN 0.410 nan 8.210 nan 0.000 0.513 74 W N 4.415 125.438 121.300 -0.463 0.000 1.940 74 W HA 0.506 5.166 4.660 0.001 0.000 0.516 74 W C 0.684 177.011 176.519 -0.319 0.000 2.058 74 W CA -0.730 56.270 57.345 -0.574 0.000 2.332 74 W CB -0.130 29.192 29.460 -0.230 0.000 1.870 74 W HN 0.494 nan 8.180 nan 0.000 0.766 75 A N 3.925 126.783 122.820 0.064 0.000 2.566 75 A HA 0.198 4.518 4.320 0.000 0.000 0.245 75 A C -2.006 175.678 177.584 0.166 0.000 1.056 75 A CA -0.417 51.656 52.037 0.059 0.000 0.757 75 A CB -1.292 17.792 19.000 0.141 0.000 0.979 75 A HN 0.197 nan 8.150 nan 0.000 0.508 76 P HA 0.493 nan 4.420 nan 0.000 0.283 76 P C -1.189 176.253 177.300 0.237 0.000 1.278 76 P CA -0.400 62.801 63.100 0.168 0.000 0.834 76 P CB 1.323 33.069 31.700 0.077 0.000 1.150 77 D N -0.013 120.535 120.400 0.246 0.000 2.686 77 D HA 0.433 5.073 4.640 0.000 0.000 0.249 77 D C -1.671 174.797 176.300 0.280 0.000 1.260 77 D CA -0.422 53.747 54.000 0.282 0.000 0.910 77 D CB 0.578 41.560 40.800 0.304 0.000 1.323 77 D HN 0.060 nan 8.370 nan 0.000 0.561 78 L N 3.751 125.145 121.223 0.286 0.000 2.313 78 L HA 0.758 5.099 4.340 0.000 0.000 0.283 78 L C -0.864 176.259 176.870 0.422 0.000 1.013 78 L CA -0.139 54.919 54.840 0.362 0.000 0.816 78 L CB 1.415 43.661 42.059 0.313 0.000 1.236 78 L HN 0.504 nan 8.230 nan 0.000 0.419 79 S N 3.516 119.534 115.700 0.530 0.000 2.632 79 S HA 0.695 5.165 4.470 0.000 0.000 0.289 79 S C -1.302 173.644 174.600 0.576 0.000 1.115 79 S CA -0.674 57.833 58.200 0.511 0.000 0.889 79 S CB 1.617 65.114 63.200 0.494 0.000 1.116 79 S HN 0.576 nan 8.310 nan 0.000 0.486 80 Y N 0.570 121.009 120.300 0.231 0.000 2.331 80 Y HA 0.684 5.235 4.550 0.000 0.000 0.326 80 Y C -1.126 174.762 175.900 -0.020 0.000 1.020 80 Y CA -0.274 57.825 58.100 -0.000 0.000 1.136 80 Y CB 1.341 39.664 38.460 -0.229 0.000 1.157 80 Y HN 1.107 nan 8.280 nan 0.000 0.444 81 H N 3.623 122.338 119.070 -0.591 0.000 3.079 81 H HA 0.293 4.849 4.556 0.001 0.000 0.356 81 H C -0.845 174.310 175.328 -0.289 0.000 1.221 81 H CA -0.348 55.355 56.048 -0.575 0.000 1.185 81 H CB 1.352 30.450 29.762 -1.107 0.000 1.882 81 H HN 0.687 nan 8.280 nan 0.000 0.543 82 D N 2.945 123.133 120.400 -0.352 0.000 2.837 82 D HA -0.182 4.458 4.640 0.000 0.000 0.230 82 D C 1.034 177.200 176.300 -0.223 0.000 1.152 82 D CA 1.795 55.713 54.000 -0.136 0.000 0.736 82 D CB -1.348 39.550 40.800 0.163 0.000 1.084 82 D HN 1.123 nan 8.370 nan 0.000 0.429 83 G N 0.067 108.571 108.800 -0.494 0.000 2.162 83 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 83 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 83 G C 0.244 174.911 174.900 -0.388 0.000 0.976 83 G CA 1.325 46.186 45.100 -0.400 0.000 0.655 83 G HN 0.831 nan 8.290 nan 0.000 0.533 84 K N -1.259 118.811 120.400 -0.549 0.000 2.495 84 K HA 0.788 5.108 4.320 0.000 0.000 0.268 84 K C -0.873 175.439 176.600 -0.481 0.000 1.008 84 K CA -1.392 54.637 56.287 -0.429 0.000 0.882 84 K CB 1.213 33.457 32.500 -0.426 0.000 1.443 84 K HN -0.027 nan 8.250 nan 0.000 0.447 85 F N 0.605 120.457 119.950 -0.164 0.000 2.379 85 F HA 0.432 4.959 4.527 0.000 0.000 0.332 85 F C -0.635 175.138 175.800 -0.045 0.000 1.096 85 F CA -0.030 58.011 58.000 0.068 0.000 1.105 85 F CB 0.901 39.919 39.000 0.029 0.000 1.189 85 F HN 0.381 nan 8.300 nan 0.000 0.515 86 W N 4.666 126.236 121.300 0.450 0.000 2.683 86 W HA 0.624 5.285 4.660 0.000 0.000 0.329 86 W C -1.479 175.322 176.519 0.471 0.000 1.037 86 W CA -0.782 56.818 57.345 0.426 0.000 1.232 86 W CB 1.462 31.131 29.460 0.347 0.000 1.390 86 W HN 0.151 nan 8.180 nan 0.000 0.465 87 L N 5.558 127.165 121.223 0.639 0.000 2.343 87 L HA 0.612 4.952 4.340 0.000 0.000 0.278 87 L C -1.177 175.910 176.870 0.361 0.000 0.996 87 L CA -0.818 54.252 54.840 0.382 0.000 0.831 87 L CB 0.616 42.679 42.059 0.006 0.000 1.232 87 L HN 0.227 nan 8.230 nan 0.000 0.413 88 I N 6.340 127.091 120.570 0.302 0.000 2.331 88 I HA 0.348 4.519 4.170 0.000 0.000 0.292 88 I C -0.402 175.886 176.117 0.284 0.000 0.998 88 I CA -0.362 61.074 61.300 0.226 0.000 1.267 88 I CB 0.784 38.880 38.000 0.160 0.000 1.386 88 I HN 0.689 nan 8.210 nan 0.000 0.476 89 Y N 2.933 123.306 120.300 0.122 0.000 2.609 89 Y HA 0.803 5.353 4.550 0.001 0.000 0.342 89 Y C -0.683 175.313 175.900 0.161 0.000 1.058 89 Y CA -1.222 56.944 58.100 0.111 0.000 1.055 89 Y CB 1.342 39.832 38.460 0.050 0.000 1.292 89 Y HN 0.381 nan 8.280 nan 0.000 0.476 90 T N 1.999 116.709 114.554 0.260 0.000 2.881 90 T HA 0.274 4.624 4.350 0.000 0.000 0.290 90 T C -1.916 172.894 174.700 0.184 0.000 1.000 90 T CA -0.559 61.619 62.100 0.131 0.000 0.978 90 T CB 1.277 70.201 68.868 0.094 0.000 0.997 90 T HN 0.686 nan 8.240 nan 0.000 0.443 91 D N 2.871 123.382 120.400 0.185 0.000 2.427 91 D HA 0.390 5.030 4.640 0.000 0.000 0.226 91 D C -0.580 175.704 176.300 -0.026 0.000 1.076 91 D CA -0.427 53.673 54.000 0.168 0.000 0.849 91 D CB 0.937 41.931 40.800 0.322 0.000 1.052 91 D HN 0.164 nan 8.370 nan 0.000 0.515 92 V N 5.701 125.508 119.914 -0.179 0.000 2.432 92 V HA 0.224 4.344 4.120 0.000 0.000 0.275 92 V C 1.200 177.184 176.094 -0.184 0.000 1.043 92 V CA -0.386 61.678 62.300 -0.394 0.000 0.925 92 V CB 1.605 32.872 31.823 -0.927 0.000 0.985 92 V HN 0.464 nan 8.190 nan 0.000 0.466 93 K N 3.019 123.307 120.400 -0.187 0.000 2.348 93 K HA 0.286 4.606 4.320 0.000 0.000 0.194 93 K C -0.133 176.412 176.600 -0.090 0.000 1.052 93 K CA 0.528 56.760 56.287 -0.092 0.000 1.004 93 K CB 1.057 33.522 32.500 -0.058 0.000 0.873 93 K HN 0.438 nan 8.250 nan 0.000 0.523 94 V N 2.139 121.965 119.914 -0.146 0.000 2.483 94 V HA 0.173 4.293 4.120 0.000 0.000 0.297 94 V C 0.509 176.542 176.094 -0.102 0.000 1.027 94 V CA -0.466 61.776 62.300 -0.097 0.000 0.855 94 V CB 1.716 33.478 31.823 -0.101 0.000 0.995 94 V HN 0.268 nan 8.190 nan 0.000 0.424 95 T N -1.233 113.331 114.554 0.016 0.000 3.085 95 T HA 0.319 4.670 4.350 0.000 0.000 0.264 95 T C -0.008 174.788 174.700 0.162 0.000 1.019 95 T CA -0.062 62.115 62.100 0.129 0.000 0.910 95 T CB 0.239 69.240 68.868 0.221 0.000 1.059 95 T HN 0.537 nan 8.240 nan 0.000 0.542 96 D N -0.832 119.636 120.400 0.114 0.000 2.615 96 D HA 0.587 5.227 4.640 0.000 0.000 0.267 96 D C 0.298 176.689 176.300 0.151 0.000 1.236 96 D CA 0.950 55.044 54.000 0.156 0.000 0.839 96 D CB 1.623 42.498 40.800 0.125 0.000 1.380 96 D HN 0.433 nan 8.370 nan 0.000 0.433 97 G N 0.317 109.224 108.800 0.178 0.000 2.587 97 G HA2 -0.172 3.788 3.960 0.000 0.000 0.212 97 G HA3 -0.172 3.788 3.960 0.000 0.000 0.212 97 G C 1.055 176.076 174.900 0.202 0.000 1.327 97 G CA 0.371 45.570 45.100 0.165 0.000 0.898 97 G HN 0.718 nan 8.290 nan 0.000 0.551 98 M N -1.952 117.718 119.600 0.117 0.000 2.492 98 M HA 0.324 4.804 4.480 0.000 0.000 0.262 98 M C 0.595 176.943 176.300 0.080 0.000 1.090 98 M CA 0.632 55.924 55.300 -0.013 0.000 1.110 98 M CB 0.197 32.585 32.600 -0.354 0.000 1.407 98 M HN 0.393 nan 8.290 nan 0.000 0.470 99 W N 1.473 122.854 121.300 0.136 0.000 2.736 99 W HA 0.476 5.136 4.660 0.000 0.000 0.355 99 W C -0.326 175.856 176.519 -0.562 0.000 1.102 99 W CA -0.740 56.517 57.345 -0.147 0.000 1.164 99 W CB 1.571 30.936 29.460 -0.159 0.000 1.422 99 W HN -0.122 nan 8.180 nan 0.000 0.572 100 K N 1.473 121.374 120.400 -0.831 0.000 3.206 100 K HA 0.173 4.494 4.320 0.000 0.000 0.180 100 K C -1.115 175.143 176.600 -0.570 0.000 1.088 100 K CA -0.188 55.624 56.287 -0.791 0.000 0.872 100 K CB -0.329 31.449 32.500 -1.203 0.000 0.976 100 K HN 0.191 nan 8.250 nan 0.000 0.564 101 D N 1.018 121.184 120.400 -0.390 0.000 2.586 101 D HA -0.028 4.612 4.640 0.000 0.000 0.234 101 D C 0.111 176.124 176.300 -0.478 0.000 1.132 101 D CA 0.908 54.666 54.000 -0.404 0.000 0.860 101 D CB 0.193 40.795 40.800 -0.330 0.000 1.159 101 D HN 0.532 nan 8.370 nan 0.000 0.490 102 C N 1.350 120.283 119.300 -0.610 0.000 3.321 102 C HA 0.634 5.094 4.460 0.000 0.000 0.329 102 C C -1.506 172.967 174.990 -0.861 0.000 1.394 102 C CA -0.948 57.704 59.018 -0.611 0.000 1.291 102 C CB 1.811 29.285 27.740 -0.444 0.000 1.606 102 C HN 0.652 nan 8.230 nan 0.000 0.463 103 H N 1.336 120.290 119.070 -0.194 0.000 2.759 103 H HA 0.521 5.077 4.556 0.000 0.000 0.354 103 H C -1.118 173.907 175.328 -0.505 0.000 1.074 103 H CA -0.303 55.538 56.048 -0.344 0.000 1.226 103 H CB 1.833 31.414 29.762 -0.300 0.000 1.648 103 H HN 0.666 nan 8.280 nan 0.000 0.529 104 N N 2.370 120.777 118.700 -0.490 0.000 2.473 104 N HA 0.303 5.043 4.740 0.000 0.000 0.291 104 N C -0.784 174.246 175.510 -0.800 0.000 1.083 104 N CA -0.207 52.558 53.050 -0.476 0.000 0.951 104 N CB 1.599 39.946 38.487 -0.233 0.000 1.164 104 N HN 0.444 nan 8.380 nan 0.000 0.480 105 Y N -0.129 119.916 120.300 -0.426 0.000 2.581 105 Y HA 0.515 5.065 4.550 0.000 0.000 0.345 105 Y C -0.499 175.194 175.900 -0.345 0.000 1.036 105 Y CA -1.147 56.667 58.100 -0.477 0.000 1.042 105 Y CB 1.595 39.521 38.460 -0.891 0.000 1.289 105 Y HN 0.284 nan 8.280 nan 0.000 0.471 106 L N 1.422 122.676 121.223 0.052 0.000 2.362 106 L HA 0.851 5.192 4.340 0.000 0.000 0.275 106 L C -0.571 176.472 176.870 0.287 0.000 0.998 106 L CA -0.037 54.896 54.840 0.155 0.000 0.820 106 L CB 1.926 44.019 42.059 0.057 0.000 1.270 106 L HN 0.704 nan 8.230 nan 0.000 0.415 107 T N 2.411 117.205 114.554 0.400 0.000 2.906 107 T HA 0.877 5.227 4.350 0.000 0.000 0.295 107 T C -0.632 174.379 174.700 0.518 0.000 1.075 107 T CA 0.290 62.643 62.100 0.420 0.000 1.005 107 T CB 1.338 70.474 68.868 0.447 0.000 1.136 107 T HN 0.988 nan 8.240 nan 0.000 0.498 108 T N -0.504 114.250 114.554 0.333 0.000 2.901 108 T HA 0.766 5.117 4.350 0.000 0.000 0.293 108 T C -0.836 173.632 174.700 -0.387 0.000 1.084 108 T CA -0.787 61.299 62.100 -0.023 0.000 1.008 108 T CB 1.338 69.933 68.868 -0.454 0.000 1.170 108 T HN 0.926 nan 8.240 nan 0.000 0.509 109 C N 0.440 119.264 119.300 -0.794 0.000 3.241 109 C HA 0.445 4.905 4.460 0.000 0.000 0.348 109 C C 1.086 175.771 174.990 -0.508 0.000 1.180 109 C CA -0.440 58.041 59.018 -0.895 0.000 1.273 109 C CB 1.239 27.818 27.740 -1.936 0.000 1.620 109 C HN 1.091 nan 8.230 nan 0.000 0.510 110 E N 1.267 121.272 120.200 -0.326 0.000 2.338 110 E HA -0.017 4.333 4.350 0.000 0.000 0.197 110 E C 0.620 177.241 176.600 0.036 0.000 1.007 110 E CA 1.158 57.484 56.400 -0.124 0.000 0.849 110 E CB 0.166 29.797 29.700 -0.115 0.000 0.774 110 E HN 0.774 nan 8.360 nan 0.000 0.506 111 S N -1.285 114.328 115.700 -0.146 0.000 2.579 111 S HA 0.216 4.687 4.470 0.000 0.000 0.272 111 S C 0.763 175.048 174.600 -0.525 0.000 1.141 111 S CA -0.464 57.625 58.200 -0.186 0.000 0.843 111 S CB 1.703 64.815 63.200 -0.146 0.000 1.122 111 S HN -0.063 nan 8.310 nan 0.000 0.468 112 V N -1.260 118.208 119.914 -0.743 0.000 2.626 112 V HA 0.005 4.125 4.120 0.000 0.000 0.252 112 V C 1.181 177.238 176.094 -0.061 0.000 1.067 112 V CA 1.898 63.908 62.300 -0.483 0.000 1.081 112 V CB -1.128 30.241 31.823 -0.757 0.000 0.686 112 V HN 0.953 nan 8.190 nan 0.000 0.468 113 D N 0.399 120.706 120.400 -0.154 0.000 2.368 113 D HA 0.266 4.907 4.640 0.000 0.000 0.218 113 D C 1.012 177.285 176.300 -0.044 0.000 1.112 113 D CA 0.556 54.516 54.000 -0.066 0.000 0.834 113 D CB 0.046 40.778 40.800 -0.113 0.000 0.953 113 D HN 0.519 nan 8.370 nan 0.000 0.505 114 G N -0.109 108.624 108.800 -0.113 0.000 2.509 114 G HA2 0.418 4.379 3.960 0.000 0.000 0.269 114 G HA3 0.418 4.379 3.960 0.000 0.000 0.269 114 G C -0.531 174.340 174.900 -0.049 0.000 1.416 114 G CA -0.604 44.417 45.100 -0.133 0.000 1.052 114 G HN 0.071 nan 8.290 nan 0.000 0.542 115 V N 0.494 120.361 119.914 -0.078 0.000 2.348 115 V HA 0.227 4.347 4.120 0.000 0.000 0.270 115 V C -0.705 175.381 176.094 -0.012 0.000 1.037 115 V CA -0.593 61.717 62.300 0.017 0.000 0.872 115 V CB 0.415 32.237 31.823 -0.001 0.000 1.002 115 V HN 0.504 nan 8.190 nan 0.000 0.464 116 W N 3.123 124.387 121.300 -0.060 0.000 2.184 116 W HA 0.424 5.084 4.660 0.000 0.000 0.338 116 W C 1.157 177.658 176.519 -0.031 0.000 1.257 116 W CA -0.060 57.254 57.345 -0.052 0.000 1.243 116 W CB 0.723 30.145 29.460 -0.063 0.000 1.122 116 W HN 0.680 nan 8.180 nan 0.000 0.585 117 S N 1.482 117.288 115.700 0.176 0.000 2.584 117 S HA 0.070 4.540 4.470 0.000 0.000 0.270 117 S C -0.024 174.661 174.600 0.142 0.000 1.346 117 S CA -0.880 57.384 58.200 0.108 0.000 1.018 117 S CB 0.570 63.805 63.200 0.058 0.000 0.899 117 S HN 0.408 nan 8.310 nan 0.000 0.542 118 D N 3.196 123.655 120.400 0.098 0.000 2.443 118 D HA 0.221 4.862 4.640 0.000 0.000 0.239 118 D C -1.918 174.458 176.300 0.128 0.000 1.136 118 D CA -0.617 53.441 54.000 0.095 0.000 0.879 118 D CB 0.305 41.146 40.800 0.067 0.000 1.195 118 D HN 0.466 nan 8.370 nan 0.000 0.443 119 P HA 0.183 nan 4.420 nan 0.000 0.275 119 P C -0.384 177.025 177.300 0.182 0.000 1.228 119 P CA -0.493 62.718 63.100 0.185 0.000 0.786 119 P CB 0.964 32.747 31.700 0.138 0.000 0.927 120 I N 2.070 122.764 120.570 0.207 0.000 2.336 120 I HA 0.165 4.335 4.170 0.000 0.000 0.292 120 I C 0.865 177.102 176.117 0.199 0.000 0.991 120 I CA -0.318 61.100 61.300 0.195 0.000 1.227 120 I CB 0.541 38.671 38.000 0.217 0.000 1.366 120 I HN 0.215 nan 8.210 nan 0.000 0.466 121 T N 7.436 122.093 114.554 0.173 0.000 2.834 121 T HA 0.397 4.747 4.350 0.000 0.000 0.298 121 T C 1.144 175.842 174.700 -0.003 0.000 0.966 121 T CA 0.032 62.176 62.100 0.074 0.000 1.141 121 T CB 0.821 69.728 68.868 0.066 0.000 0.905 121 T HN 0.328 nan 8.240 nan 0.000 0.535 122 L N 2.657 123.800 121.223 -0.133 0.000 2.615 122 L HA 0.486 4.826 4.340 0.000 0.000 0.206 122 L C 0.952 177.769 176.870 -0.087 0.000 1.581 122 L CA -0.836 53.957 54.840 -0.077 0.000 3.015 122 L CB 0.034 42.026 42.059 -0.111 0.000 2.814 122 L HN 0.600 nan 8.230 nan 0.000 0.914 123 N N -0.946 117.689 118.700 -0.108 0.000 3.091 123 N HA 0.420 5.160 4.740 0.000 0.000 0.329 123 N C -0.202 175.232 175.510 -0.127 0.000 1.430 123 N CA -0.090 52.913 53.050 -0.078 0.000 0.755 123 N CB 1.203 39.673 38.487 -0.029 0.000 1.626 123 N HN 0.356 nan 8.380 nan 0.000 0.614 124 G N -1.840 106.888 108.800 -0.121 0.000 4.596 124 G HA2 0.070 4.031 3.960 0.000 0.000 0.276 124 G HA3 0.070 4.031 3.960 0.000 0.000 0.276 124 G C 0.365 175.135 174.900 -0.217 0.000 1.013 124 G CA 0.277 45.260 45.100 -0.196 0.000 0.778 124 G HN 0.636 nan 8.290 nan 0.000 0.389 125 S N -0.450 115.138 115.700 -0.188 0.000 2.507 125 S HA 0.466 4.936 4.470 0.000 0.000 0.235 125 S C 1.149 175.544 174.600 -0.342 0.000 0.988 125 S CA 0.676 58.689 58.200 -0.313 0.000 0.944 125 S CB 0.419 63.442 63.200 -0.295 0.000 0.762 125 S HN 1.215 nan 8.310 nan 0.000 0.526 126 G N 0.179 108.831 108.800 -0.248 0.000 2.349 126 G HA2 0.465 4.426 3.960 0.000 0.000 0.294 126 G HA3 0.465 4.426 3.960 0.000 0.000 0.294 126 G C -0.745 174.005 174.900 -0.250 0.000 1.380 126 G CA -0.758 44.152 45.100 -0.317 0.000 0.811 126 G HN 0.279 nan 8.290 nan 0.000 0.519 127 F N -1.437 118.480 119.950 -0.055 0.000 2.272 127 F HA 0.738 5.265 4.527 0.000 0.000 0.316 127 F C 0.569 176.447 175.800 0.129 0.000 1.068 127 F CA -0.294 57.703 58.000 -0.005 0.000 1.114 127 F CB 0.177 39.167 39.000 -0.017 0.000 1.611 127 F HN 0.397 nan 8.300 nan 0.000 0.519 128 D N -0.558 120.132 120.400 0.483 0.000 2.746 128 D HA -0.127 4.513 4.640 0.000 0.000 0.236 128 D C -0.259 176.161 176.300 0.201 0.000 1.129 128 D CA 0.801 55.030 54.000 0.381 0.000 0.691 128 D CB -1.486 39.563 40.800 0.415 0.000 1.077 128 D HN 0.926 nan 8.370 nan 0.000 0.432 129 A N -0.028 122.893 122.820 0.169 0.000 2.388 129 A HA 0.595 4.915 4.320 0.000 0.000 0.257 129 A C 0.622 178.303 177.584 0.161 0.000 1.095 129 A CA 0.323 52.428 52.037 0.113 0.000 0.791 129 A CB 1.169 20.202 19.000 0.054 0.000 1.029 129 A HN 0.261 nan 8.150 nan 0.000 0.489 130 S N 0.949 116.738 115.700 0.148 0.000 2.546 130 S HA 0.517 4.987 4.470 0.000 0.000 0.272 130 S C -1.492 173.195 174.600 0.145 0.000 1.140 130 S CA -0.532 57.796 58.200 0.213 0.000 0.920 130 S CB 0.988 64.381 63.200 0.321 0.000 1.083 130 S HN 1.087 nan 8.310 nan 0.000 0.476 131 L N 5.609 126.900 121.223 0.114 0.000 2.265 131 L HA 0.686 5.026 4.340 0.000 0.000 0.289 131 L C -1.116 175.705 176.870 -0.082 0.000 1.033 131 L CA -0.412 54.399 54.840 -0.048 0.000 0.814 131 L CB 0.631 42.587 42.059 -0.172 0.000 1.203 131 L HN 0.667 nan 8.230 nan 0.000 0.423 132 F N 5.189 125.030 119.950 -0.182 0.000 2.415 132 F HA 0.466 4.993 4.527 0.000 0.000 0.348 132 F C -0.438 175.230 175.800 -0.221 0.000 1.119 132 F CA -0.360 57.580 58.000 -0.100 0.000 1.069 132 F CB 0.538 39.570 39.000 0.054 0.000 1.124 132 F HN 0.502 nan 8.300 nan 0.000 0.472 133 H N 5.040 123.593 119.070 -0.861 0.000 2.685 133 H HA 0.172 4.728 4.556 0.001 0.000 0.286 133 H C -0.599 174.072 175.328 -1.095 0.000 1.102 133 H CA -0.683 54.753 56.048 -1.020 0.000 1.254 133 H CB 0.948 29.850 29.762 -1.434 0.000 1.397 133 H HN 0.600 nan 8.280 nan 0.000 0.473 134 D N 1.155 121.078 120.400 -0.795 0.000 2.354 134 D HA -0.040 4.600 4.640 0.000 0.000 0.247 134 D C 1.222 177.530 176.300 0.013 0.000 1.138 134 D CA -0.396 53.430 54.000 -0.290 0.000 0.958 134 D CB 0.817 41.761 40.800 0.241 0.000 1.144 134 D HN 0.684 nan 8.370 nan 0.000 0.458 135 N N -0.020 118.779 118.700 0.164 0.000 2.521 135 N HA -0.116 4.625 4.740 0.000 0.000 0.188 135 N C 0.017 175.593 175.510 0.109 0.000 1.146 135 N CA -0.005 53.116 53.050 0.117 0.000 0.893 135 N CB 0.128 38.643 38.487 0.047 0.000 0.975 135 N HN 0.254 nan 8.380 nan 0.000 0.451 136 D N -0.558 119.923 120.400 0.136 0.000 2.342 136 D HA 0.133 4.774 4.640 0.000 0.000 0.221 136 D C 1.300 177.642 176.300 0.070 0.000 1.101 136 D CA 0.193 54.259 54.000 0.109 0.000 0.837 136 D CB -0.097 40.788 40.800 0.142 0.000 0.938 136 D HN 0.319 nan 8.370 nan 0.000 0.508 137 G N 0.243 109.076 108.800 0.055 0.000 2.205 137 G HA2 -0.329 3.631 3.960 0.000 0.000 0.261 137 G HA3 -0.329 3.631 3.960 0.000 0.000 0.261 137 G C 0.305 175.175 174.900 -0.050 0.000 0.980 137 G CA 0.265 45.378 45.100 0.021 0.000 0.632 137 G HN 0.464 nan 8.290 nan 0.000 0.533 138 K N 0.515 120.880 120.400 -0.057 0.000 2.202 138 K HA 0.542 4.862 4.320 0.000 0.000 0.264 138 K C 0.252 176.649 176.600 -0.338 0.000 1.010 138 K CA 0.141 56.310 56.287 -0.197 0.000 0.940 138 K CB 0.647 33.052 32.500 -0.159 0.000 0.983 138 K HN 0.233 nan 8.250 nan 0.000 0.475 139 K N 1.787 121.869 120.400 -0.531 0.000 2.426 139 K HA 0.413 4.734 4.320 0.000 0.000 0.251 139 K C -1.446 174.804 176.600 -0.582 0.000 0.941 139 K CA -0.799 55.198 56.287 -0.484 0.000 0.808 139 K CB 1.582 33.869 32.500 -0.355 0.000 1.265 139 K HN 0.370 nan 8.250 nan 0.000 0.432 140 Y N 0.700 120.982 120.300 -0.030 0.000 2.492 140 Y HA 0.417 4.968 4.550 0.000 0.000 0.346 140 Y C -0.884 175.050 175.900 0.058 0.000 0.997 140 Y CA -1.071 57.078 58.100 0.081 0.000 1.025 140 Y CB 1.554 40.121 38.460 0.178 0.000 1.263 140 Y HN 0.344 nan 8.280 nan 0.000 0.454 141 L N 4.255 125.606 121.223 0.213 0.000 2.295 141 L HA 0.809 5.150 4.340 0.000 0.000 0.285 141 L C -0.736 176.216 176.870 0.137 0.000 1.035 141 L CA -0.670 54.247 54.840 0.128 0.000 0.806 141 L CB 1.159 43.263 42.059 0.075 0.000 1.214 141 L HN 0.497 nan 8.230 nan 0.000 0.426 142 V N 3.014 122.993 119.914 0.108 0.000 2.628 142 V HA 0.781 4.902 4.120 0.000 0.000 0.306 142 V C -0.801 175.330 176.094 0.061 0.000 1.045 142 V CA -0.608 61.734 62.300 0.071 0.000 0.905 142 V CB 1.665 33.504 31.823 0.027 0.000 0.997 142 V HN 0.955 nan 8.190 nan 0.000 0.436 143 N N 2.744 121.477 118.700 0.054 0.000 2.823 143 N HA 0.438 5.178 4.740 0.000 0.000 0.251 143 N C -0.805 174.723 175.510 0.030 0.000 1.392 143 N CA -0.880 52.191 53.050 0.036 0.000 0.864 143 N CB 2.201 40.699 38.487 0.019 0.000 1.481 143 N HN 0.908 nan 8.380 nan 0.000 0.508 144 M N -0.213 119.365 119.600 -0.038 0.000 2.245 144 M HA 0.348 4.828 4.480 0.000 0.000 0.344 144 M C -1.117 175.155 176.300 -0.046 0.000 1.170 144 M CA 0.108 55.374 55.300 -0.057 0.000 1.135 144 M CB 0.007 32.495 32.600 -0.186 0.000 1.574 144 M HN 0.528 nan 8.290 nan 0.000 0.452 145 Y N 4.106 124.364 120.300 -0.069 0.000 2.342 145 Y HA 0.372 4.922 4.550 0.000 0.000 0.338 145 Y C -1.232 174.636 175.900 -0.052 0.000 0.965 145 Y CA -0.532 57.550 58.100 -0.030 0.000 1.159 145 Y CB 0.774 39.269 38.460 0.059 0.000 1.157 145 Y HN 0.835 nan 8.280 nan 0.000 0.486 146 W N 7.859 128.870 121.300 -0.482 0.000 2.316 146 W HA 0.212 4.872 4.660 0.000 0.000 0.311 146 W C -1.064 175.262 176.519 -0.321 0.000 1.217 146 W CA -0.279 56.823 57.345 -0.406 0.000 1.199 146 W CB 1.222 30.454 29.460 -0.380 0.000 1.202 146 W HN 0.572 nan 8.180 nan 0.000 0.528 147 D N 5.382 125.379 120.400 -0.671 0.000 2.414 147 D HA -0.002 4.638 4.640 0.000 0.000 0.232 147 D C 1.200 177.093 176.300 -0.679 0.000 1.070 147 D CA -0.134 53.569 54.000 -0.495 0.000 0.839 147 D CB 1.360 41.984 40.800 -0.292 0.000 1.079 147 D HN 0.438 nan 8.370 nan 0.000 0.521 148 Q N 3.755 123.323 119.800 -0.387 0.000 2.432 148 Q HA 0.004 4.344 4.340 0.000 0.000 0.205 148 Q C -0.073 175.632 176.000 -0.492 0.000 0.945 148 Q CA 0.230 55.790 55.803 -0.405 0.000 0.924 148 Q CB -0.053 28.256 28.738 -0.715 0.000 1.016 148 Q HN 0.393 nan 8.270 nan 0.000 0.503 149 R N 1.960 122.180 120.500 -0.467 0.000 2.502 149 R HA 0.011 4.352 4.340 0.000 0.000 0.292 149 R C 1.352 177.241 176.300 -0.686 0.000 0.998 149 R CA 0.808 56.541 56.100 -0.612 0.000 1.056 149 R CB 0.357 30.267 30.300 -0.650 0.000 0.939 149 R HN 0.342 nan 8.270 nan 0.000 0.411 150 T N -0.398 113.768 114.554 -0.648 0.000 2.962 150 T HA -0.168 4.182 4.350 0.000 0.000 0.270 150 T C 1.334 175.888 174.700 -0.243 0.000 1.088 150 T CA 1.024 62.909 62.100 -0.357 0.000 1.127 150 T CB -0.208 68.544 68.868 -0.193 0.000 0.883 150 T HN 0.748 nan 8.240 nan 0.000 0.493 151 Y N 0.370 120.640 120.300 -0.050 0.000 2.466 151 Y HA 0.525 5.075 4.550 0.000 0.000 0.272 151 Y C 0.145 176.029 175.900 -0.027 0.000 1.169 151 Y CA -1.879 56.203 58.100 -0.030 0.000 1.285 151 Y CB -0.696 37.751 38.460 -0.023 0.000 1.078 151 Y HN 0.045 nan 8.280 nan 0.000 0.523 152 N N 0.244 118.893 118.700 -0.084 0.000 2.384 152 N HA 0.103 4.843 4.740 0.000 0.000 0.301 152 N C -1.194 174.288 175.510 -0.047 0.000 1.133 152 N CA -0.964 52.081 53.050 -0.009 0.000 0.853 152 N CB 0.574 39.036 38.487 -0.040 0.000 1.241 152 N HN 0.266 nan 8.380 nan 0.000 0.502 153 H N 0.251 119.261 119.070 -0.100 0.000 2.897 153 H HA 0.075 4.631 4.556 0.000 0.000 0.347 153 H C 0.582 175.797 175.328 -0.188 0.000 1.068 153 H CA 0.893 56.859 56.048 -0.137 0.000 1.426 153 H CB 0.423 30.095 29.762 -0.150 0.000 1.410 153 H HN 0.575 nan 8.280 nan 0.000 0.597 154 N N 2.811 121.079 118.700 -0.720 0.000 2.512 154 N HA -0.043 4.697 4.740 0.000 0.000 0.183 154 N C -0.666 174.239 175.510 -1.009 0.000 1.073 154 N CA 0.192 52.593 53.050 -1.081 0.000 0.911 154 N CB 0.214 37.638 38.487 -1.773 0.000 0.964 154 N HN 0.330 nan 8.380 nan 0.000 0.447 155 F N 0.338 119.839 119.950 -0.748 0.000 2.384 155 F HA 0.174 4.701 4.527 0.000 0.000 0.359 155 F C 0.565 176.345 175.800 -0.034 0.000 1.143 155 F CA -0.990 56.846 58.000 -0.274 0.000 1.216 155 F CB -0.049 38.881 39.000 -0.116 0.000 1.512 155 F HN 0.038 nan 8.300 nan 0.000 0.573 156 Y N 1.840 122.101 120.300 -0.065 0.000 2.561 156 Y HA 0.325 4.876 4.550 0.000 0.000 0.291 156 Y C 1.319 177.223 175.900 0.006 0.000 1.141 156 Y CA 0.809 58.905 58.100 -0.008 0.000 1.303 156 Y CB -0.162 38.331 38.460 0.056 0.000 1.015 156 Y HN 0.608 nan 8.280 nan 0.000 0.547 157 G N -0.093 108.768 108.800 0.101 0.000 2.298 157 G HA2 -0.002 3.959 3.960 0.000 0.000 0.309 157 G HA3 -0.002 3.959 3.960 0.000 0.000 0.309 157 G C -1.748 173.218 174.900 0.110 0.000 1.279 157 G CA -0.509 44.601 45.100 0.017 0.000 1.042 157 G HN -0.054 nan 8.290 nan 0.000 0.480 158 I N 0.864 121.484 120.570 0.083 0.000 2.389 158 I HA 0.593 4.764 4.170 0.000 0.000 0.288 158 I C 0.416 176.572 176.117 0.065 0.000 0.999 158 I CA -0.964 60.391 61.300 0.091 0.000 1.129 158 I CB 0.749 38.801 38.000 0.086 0.000 1.288 158 I HN 0.561 nan 8.210 nan 0.000 0.444 159 V N 7.866 127.835 119.914 0.091 0.000 2.539 159 V HA 0.580 4.700 4.120 0.000 0.000 0.292 159 V C -0.836 175.298 176.094 0.066 0.000 1.045 159 V CA -0.552 61.791 62.300 0.070 0.000 0.945 159 V CB 2.330 34.244 31.823 0.152 0.000 0.993 159 V HN 0.594 nan 8.190 nan 0.000 0.464 160 L N 5.586 126.842 121.223 0.055 0.000 2.386 160 L HA 0.689 5.029 4.340 0.000 0.000 0.271 160 L C -0.715 176.224 176.870 0.116 0.000 0.993 160 L CA 0.193 55.078 54.840 0.076 0.000 0.819 160 L CB 1.806 43.879 42.059 0.023 0.000 1.294 160 L HN 0.838 nan 8.230 nan 0.000 0.414 161 Q N 2.609 122.513 119.800 0.173 0.000 2.340 161 Q HA 0.308 4.649 4.340 0.000 0.000 0.276 161 Q C -1.465 174.670 176.000 0.225 0.000 1.048 161 Q CA -0.693 55.215 55.803 0.175 0.000 0.832 161 Q CB 1.989 30.801 28.738 0.124 0.000 1.373 161 Q HN 0.752 nan 8.270 nan 0.000 0.409 162 E N 1.943 122.244 120.200 0.170 0.000 2.392 162 E HA 0.042 4.392 4.350 0.000 0.000 0.264 162 E C -1.629 174.975 176.600 0.007 0.000 1.024 162 E CA -0.103 56.289 56.400 -0.014 0.000 0.903 162 E CB 0.621 30.248 29.700 -0.121 0.000 0.963 162 E HN 0.470 nan 8.360 nan 0.000 0.432 163 Y N 2.882 123.072 120.300 -0.184 0.000 2.352 163 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 163 Y C -0.760 175.057 175.900 -0.139 0.000 0.992 163 Y CA -0.789 57.240 58.100 -0.118 0.000 1.100 163 Y CB 1.753 40.150 38.460 -0.105 0.000 1.192 163 Y HN 0.372 nan 8.280 nan 0.000 0.458 164 S N 4.545 119.698 115.700 -0.911 0.000 2.461 164 S HA 0.147 4.617 4.470 0.000 0.000 0.322 164 S C 0.521 174.577 174.600 -0.908 0.000 1.063 164 S CA -0.530 57.260 58.200 -0.684 0.000 1.120 164 S CB 0.436 63.413 63.200 -0.372 0.000 0.968 164 S HN 0.951 nan 8.310 nan 0.000 0.467 165 D N 4.631 124.739 120.400 -0.487 0.000 2.144 165 D HA -0.140 4.500 4.640 0.000 0.000 0.199 165 D C 1.837 178.114 176.300 -0.039 0.000 0.984 165 D CA 1.493 55.453 54.000 -0.067 0.000 0.834 165 D CB 0.030 40.979 40.800 0.249 0.000 0.955 165 D HN 0.688 nan 8.370 nan 0.000 0.465 166 K N 0.179 120.535 120.400 -0.075 0.000 2.020 166 K HA -0.207 4.113 4.320 0.000 0.000 0.212 166 K C 1.665 178.231 176.600 -0.056 0.000 1.050 166 K CA 1.723 57.982 56.287 -0.046 0.000 0.929 166 K CB -0.061 32.408 32.500 -0.051 0.000 0.714 166 K HN 0.231 nan 8.250 nan 0.000 0.443 167 E N 0.201 120.335 120.200 -0.110 0.000 2.478 167 E HA -0.014 4.337 4.350 0.000 0.000 0.194 167 E C -0.472 176.093 176.600 -0.059 0.000 1.045 167 E CA -0.015 56.337 56.400 -0.080 0.000 0.868 167 E CB 0.434 30.079 29.700 -0.090 0.000 0.885 167 E HN 0.153 nan 8.360 nan 0.000 0.505 168 K N 0.980 121.330 120.400 -0.083 0.000 3.148 168 K HA -0.210 4.110 4.320 0.000 0.000 0.267 168 K C -0.551 176.114 176.600 0.108 0.000 0.996 168 K CA 1.167 57.492 56.287 0.064 0.000 0.737 168 K CB -2.077 30.495 32.500 0.121 0.000 1.308 168 K HN 0.495 nan 8.250 nan 0.000 0.470 169 K N -1.927 118.450 120.400 -0.039 0.000 2.642 169 K HA 0.445 4.765 4.320 0.000 0.000 0.290 169 K C -0.589 176.023 176.600 0.020 0.000 1.006 169 K CA -1.193 55.152 56.287 0.096 0.000 0.869 169 K CB 0.860 33.386 32.500 0.043 0.000 1.499 169 K HN -0.056 nan 8.250 nan 0.000 0.403 170 L N 2.509 123.827 121.223 0.159 0.000 2.426 170 L HA 0.383 4.723 4.340 0.000 0.000 0.271 170 L C 0.314 177.199 176.870 0.025 0.000 1.169 170 L CA -0.381 54.534 54.840 0.125 0.000 0.836 170 L CB 0.135 42.273 42.059 0.132 0.000 1.112 170 L HN 0.611 nan 8.230 nan 0.000 0.465 171 I N -0.760 119.808 120.570 -0.004 0.000 3.206 171 I HA 0.971 5.142 4.170 0.000 0.000 0.313 171 I C 0.542 176.663 176.117 0.006 0.000 1.103 171 I CA -0.657 60.633 61.300 -0.018 0.000 0.985 171 I CB 1.760 39.723 38.000 -0.061 0.000 1.240 171 I HN 0.685 nan 8.210 nan 0.000 0.464 172 G N 2.119 110.922 108.800 0.006 0.000 2.645 172 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 172 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 172 G C -0.639 174.280 174.900 0.031 0.000 1.322 172 G CA -0.262 44.850 45.100 0.019 0.000 0.898 172 G HN 0.924 nan 8.290 nan 0.000 0.573 173 K N 0.234 120.656 120.400 0.037 0.000 2.110 173 K HA 0.657 4.978 4.320 0.000 0.000 0.263 173 K C 0.525 177.154 176.600 0.049 0.000 0.975 173 K CA 0.011 56.320 56.287 0.037 0.000 0.895 173 K CB 1.784 34.300 32.500 0.026 0.000 1.060 173 K HN 0.971 nan 8.250 nan 0.000 0.448 174 A N 2.800 125.649 122.820 0.047 0.000 2.327 174 A HA 0.354 4.674 4.320 0.000 0.000 0.283 174 A C -0.622 176.970 177.584 0.013 0.000 1.127 174 A CA -0.247 51.820 52.037 0.051 0.000 0.810 174 A CB 0.364 19.409 19.000 0.075 0.000 1.066 174 A HN 0.670 nan 8.150 nan 0.000 0.492 175 K N 1.909 122.313 120.400 0.006 0.000 2.468 175 K HA 0.414 4.735 4.320 0.000 0.000 0.252 175 K C -1.131 175.446 176.600 -0.038 0.000 0.932 175 K CA -0.724 55.551 56.287 -0.021 0.000 0.794 175 K CB 1.918 34.417 32.500 -0.001 0.000 1.241 175 K HN 0.554 nan 8.250 nan 0.000 0.428 176 I N 5.278 125.806 120.570 -0.070 0.000 2.452 176 I HA 0.049 4.219 4.170 0.000 0.000 0.287 176 I C 1.309 177.419 176.117 -0.011 0.000 1.079 176 I CA 0.339 61.604 61.300 -0.059 0.000 1.387 176 I CB 0.257 38.209 38.000 -0.080 0.000 1.404 176 I HN 0.699 nan 8.210 nan 0.000 0.522 177 I N 4.401 124.986 120.570 0.025 0.000 4.057 177 I HA 0.262 4.432 4.170 0.000 0.000 0.334 177 I C -0.242 175.986 176.117 0.185 0.000 1.308 177 I CA 0.013 61.367 61.300 0.089 0.000 1.125 177 I CB 0.372 38.426 38.000 0.091 0.000 1.034 177 I HN 0.412 nan 8.210 nan 0.000 0.401 178 Y N 1.326 121.585 120.300 -0.068 0.000 2.465 178 Y HA 0.382 4.932 4.550 0.001 0.000 0.323 178 Y C -0.435 175.401 175.900 -0.107 0.000 1.191 178 Y CA -1.306 56.738 58.100 -0.094 0.000 1.082 178 Y CB 1.406 39.737 38.460 -0.214 0.000 1.334 178 Y HN -0.186 nan 8.280 nan 0.000 0.449 179 K N 3.366 123.380 120.400 -0.644 0.000 2.373 179 K HA 0.461 4.782 4.320 0.000 0.000 0.200 179 K C 0.650 176.853 176.600 -0.660 0.000 1.054 179 K CA 0.641 56.609 56.287 -0.531 0.000 1.065 179 K CB 0.714 32.974 32.500 -0.400 0.000 0.886 179 K HN 1.047 nan 8.250 nan 0.000 0.546 180 G N 1.549 109.561 108.800 -1.312 0.000 2.728 180 G HA2 -0.275 3.685 3.960 0.000 0.000 0.294 180 G HA3 -0.275 3.685 3.960 0.000 0.000 0.294 180 G C 0.001 174.591 174.900 -0.517 0.000 1.342 180 G CA -0.216 44.385 45.100 -0.832 0.000 0.866 180 G HN 0.234 nan 8.290 nan 0.000 0.534 181 T N -3.008 111.359 114.554 -0.312 0.000 2.880 181 T HA 0.556 4.906 4.350 0.000 0.000 0.279 181 T C 1.384 175.962 174.700 -0.203 0.000 0.990 181 T CA 0.851 62.765 62.100 -0.311 0.000 0.938 181 T CB 1.424 70.026 68.868 -0.443 0.000 1.206 181 T HN 1.227 nan 8.240 nan 0.000 0.573 182 D N -0.245 120.069 120.400 -0.142 0.000 2.378 182 D HA -0.051 4.590 4.640 0.000 0.000 0.222 182 D C 1.600 177.836 176.300 -0.106 0.000 0.980 182 D CA 0.518 54.451 54.000 -0.112 0.000 0.907 182 D CB -0.672 40.090 40.800 -0.063 0.000 0.899 182 D HN 0.636 nan 8.370 nan 0.000 0.527 183 I N 0.015 120.552 120.570 -0.055 0.000 2.439 183 I HA -0.133 4.037 4.170 0.000 0.000 0.251 183 I C 1.070 177.126 176.117 -0.101 0.000 1.139 183 I CA 0.482 61.749 61.300 -0.055 0.000 1.438 183 I CB -0.254 37.761 38.000 0.025 0.000 1.085 183 I HN -0.066 nan 8.210 nan 0.000 0.427 184 K N -1.140 119.180 120.400 -0.132 0.000 1.443 184 K HA -0.335 3.985 4.320 0.000 0.000 0.676 184 K C -0.038 176.542 176.600 -0.034 0.000 1.943 184 K CA 0.846 57.011 56.287 -0.205 0.000 1.018 184 K CB -1.269 30.859 32.500 -0.620 0.000 1.829 184 K HN 0.066 nan 8.250 nan 0.000 0.539 185 Y N -0.475 119.814 120.300 -0.018 0.000 3.152 185 Y HA -0.225 4.325 4.550 0.001 0.000 0.212 185 Y C 0.291 176.101 175.900 -0.150 0.000 1.198 185 Y CA 1.294 59.098 58.100 -0.493 0.000 1.220 185 Y CB -2.270 35.922 38.460 -0.446 0.000 1.326 185 Y HN 0.375 nan 8.280 nan 0.000 0.562 186 T N 1.528 116.212 114.554 0.217 0.000 2.769 186 T HA 0.378 4.728 4.350 0.000 0.000 0.293 186 T C 0.500 175.433 174.700 0.389 0.000 0.931 186 T CA 0.322 62.569 62.100 0.246 0.000 1.139 186 T CB 0.730 69.683 68.868 0.140 0.000 0.881 186 T HN 0.588 nan 8.240 nan 0.000 0.532 187 E N 1.531 121.921 120.200 0.318 0.000 2.310 187 E HA 0.562 4.913 4.350 0.000 0.000 0.243 187 E C 0.308 176.984 176.600 0.127 0.000 1.027 187 E CA -1.175 55.420 56.400 0.326 0.000 0.887 187 E CB 0.279 30.344 29.700 0.608 0.000 1.828 187 E HN 0.552 nan 8.360 nan 0.000 0.456 188 G N 1.555 110.401 108.800 0.077 0.000 2.356 188 G HA2 -0.187 3.773 3.960 0.000 0.000 0.296 188 G HA3 -0.187 3.773 3.960 0.000 0.000 0.296 188 G C -2.204 172.462 174.900 -0.390 0.000 1.022 188 G CA 0.291 45.218 45.100 -0.289 0.000 0.961 188 G HN 0.411 nan 8.290 nan 0.000 0.510 189 P HA 0.259 nan 4.420 nan 0.000 0.276 189 P C -0.367 176.702 177.300 -0.385 0.000 1.230 189 P CA 0.385 63.360 63.100 -0.208 0.000 0.776 189 P CB 0.923 32.574 31.700 -0.081 0.000 0.888 190 H N 2.154 121.229 119.070 0.009 0.000 2.771 190 H HA 0.466 5.022 4.556 0.001 0.000 0.361 190 H C -0.007 175.126 175.328 -0.324 0.000 1.108 190 H CA -0.652 55.304 56.048 -0.154 0.000 1.201 190 H CB 1.644 31.301 29.762 -0.174 0.000 1.681 190 H HN 0.322 nan 8.280 nan 0.000 0.534 191 I N 2.935 123.293 120.570 -0.352 0.000 2.412 191 I HA 0.238 4.408 4.170 0.000 0.000 0.296 191 I C -0.856 174.866 176.117 -0.657 0.000 0.987 191 I CA -0.684 60.327 61.300 -0.481 0.000 1.180 191 I CB 0.996 38.563 38.000 -0.721 0.000 1.340 191 I HN 0.365 nan 8.210 nan 0.000 0.455 192 Y N 3.613 124.006 120.300 0.155 0.000 2.361 192 Y HA 0.316 4.867 4.550 0.001 0.000 0.337 192 Y C -0.155 175.974 175.900 0.382 0.000 0.965 192 Y CA -0.727 57.575 58.100 0.336 0.000 1.091 192 Y CB 1.134 39.810 38.460 0.360 0.000 1.182 192 Y HN 0.481 nan 8.280 nan 0.000 0.450 193 H N 4.767 124.087 119.070 0.416 0.000 2.690 193 H HA 0.604 5.161 4.556 0.001 0.000 0.289 193 H C -1.155 174.304 175.328 0.218 0.000 1.089 193 H CA -0.436 55.677 56.048 0.107 0.000 1.299 193 H CB 0.309 30.097 29.762 0.045 0.000 1.405 193 H HN 0.642 nan 8.280 nan 0.000 0.463 194 I N 5.842 126.689 120.570 0.461 0.000 2.439 194 I HA 0.243 4.413 4.170 0.000 0.000 0.285 194 I C 1.004 177.242 176.117 0.202 0.000 1.021 194 I CA -0.290 61.192 61.300 0.302 0.000 1.091 194 I CB 1.606 39.763 38.000 0.261 0.000 1.242 194 I HN 0.990 nan 8.210 nan 0.000 0.439 195 G N 5.624 114.457 108.800 0.055 0.000 2.611 195 G HA2 -0.320 3.640 3.960 0.000 0.000 0.301 195 G HA3 -0.320 3.640 3.960 0.000 0.000 0.301 195 G C 0.489 175.391 174.900 0.004 0.000 1.233 195 G CA 0.645 45.745 45.100 0.001 0.000 0.993 195 G HN 0.616 nan 8.290 nan 0.000 0.553 196 D N 0.166 120.518 120.400 -0.080 0.000 2.363 196 D HA 0.208 4.849 4.640 0.000 0.000 0.220 196 D C 0.381 176.427 176.300 -0.424 0.000 0.994 196 D CA 1.011 54.843 54.000 -0.280 0.000 0.890 196 D CB 0.043 40.533 40.800 -0.517 0.000 0.906 196 D HN 0.334 nan 8.370 nan 0.000 0.530 197 Y N -0.962 119.263 120.300 -0.124 0.000 2.499 197 Y HA 0.325 4.875 4.550 0.000 0.000 0.347 197 Y C -0.508 175.177 175.900 -0.359 0.000 0.987 197 Y CA -1.188 56.703 58.100 -0.348 0.000 1.044 197 Y CB 1.095 39.084 38.460 -0.784 0.000 1.245 197 Y HN -0.232 nan 8.280 nan 0.000 0.461 198 Y N 1.907 122.113 120.300 -0.158 0.000 2.365 198 Y HA 0.301 4.852 4.550 0.001 0.000 0.340 198 Y C -0.885 175.012 175.900 -0.006 0.000 1.016 198 Y CA -0.503 57.543 58.100 -0.091 0.000 1.196 198 Y CB 0.308 38.648 38.460 -0.201 0.000 1.167 198 Y HN 0.441 nan 8.280 nan 0.000 0.509 199 Y N 3.836 124.369 120.300 0.388 0.000 2.328 199 Y HA 0.383 4.933 4.550 0.000 0.000 0.337 199 Y C -0.538 175.604 175.900 0.403 0.000 1.008 199 Y CA -0.961 57.394 58.100 0.424 0.000 1.129 199 Y CB 1.247 40.059 38.460 0.587 0.000 1.185 199 Y HN 0.428 nan 8.280 nan 0.000 0.476 200 L N 5.312 126.716 121.223 0.302 0.000 2.276 200 L HA 0.545 4.885 4.340 0.000 0.000 0.286 200 L C -1.640 175.303 176.870 0.122 0.000 1.024 200 L CA -0.566 54.269 54.840 -0.009 0.000 0.826 200 L CB -0.313 41.297 42.059 -0.747 0.000 1.211 200 L HN 0.319 nan 8.230 nan 0.000 0.422 201 F N 2.950 122.943 119.950 0.071 0.000 2.404 201 F HA 0.707 5.234 4.527 0.000 0.000 0.339 201 F C 0.748 176.545 175.800 -0.005 0.000 1.105 201 F CA -0.281 57.786 58.000 0.112 0.000 1.087 201 F CB 1.845 41.032 39.000 0.312 0.000 1.143 201 F HN 0.594 nan 8.300 nan 0.000 0.491 202 T N -0.056 114.570 114.554 0.121 0.000 2.903 202 T HA 0.843 5.193 4.350 0.000 0.000 0.299 202 T C -0.658 174.082 174.700 0.066 0.000 1.093 202 T CA -1.091 61.053 62.100 0.074 0.000 1.002 202 T CB 1.643 70.585 68.868 0.124 0.000 1.127 202 T HN 0.736 nan 8.240 nan 0.000 0.488 203 A N 1.536 124.373 122.820 0.028 0.000 2.316 203 A HA 0.730 5.050 4.320 0.000 0.000 0.284 203 A C 0.055 177.730 177.584 0.153 0.000 1.115 203 A CA -0.540 51.534 52.037 0.062 0.000 0.812 203 A CB 0.287 19.349 19.000 0.104 0.000 1.064 203 A HN 0.895 nan 8.150 nan 0.000 0.489 204 E N -0.540 119.756 120.200 0.160 0.000 2.429 204 E HA 0.546 4.896 4.350 0.000 0.000 0.276 204 E C 0.409 177.140 176.600 0.218 0.000 0.953 204 E CA -0.247 56.259 56.400 0.178 0.000 0.787 204 E CB 1.943 31.712 29.700 0.115 0.000 1.307 204 E HN 1.383 nan 8.360 nan 0.000 0.458 205 G N 0.484 109.409 108.800 0.208 0.000 2.213 205 G HA2 -0.097 3.863 3.960 0.000 0.000 0.236 205 G HA3 -0.097 3.863 3.960 0.000 0.000 0.236 205 G C 0.522 175.397 174.900 -0.042 0.000 0.991 205 G CA 0.009 45.201 45.100 0.153 0.000 0.629 205 G HN 1.343 nan 8.290 nan 0.000 0.517 206 G N -1.794 106.915 108.800 -0.153 0.000 2.712 206 G HA2 0.275 4.235 3.960 0.000 0.000 0.686 206 G HA3 0.275 4.235 3.960 0.000 0.000 0.686 206 G C 0.226 174.910 174.900 -0.359 0.000 1.321 206 G CA 0.744 45.547 45.100 -0.495 0.000 0.813 206 G HN 1.681 nan 8.290 nan 0.000 0.599 207 T N 0.923 115.199 114.554 -0.464 0.000 3.500 207 T HA 0.486 4.836 4.350 0.000 0.000 0.244 207 T C 1.477 176.004 174.700 -0.288 0.000 0.962 207 T CA 1.573 63.211 62.100 -0.769 0.000 0.932 207 T CB -1.297 67.209 68.868 -0.604 0.000 1.096 207 T HN 1.421 nan 8.240 nan 0.000 0.617 208 T N -2.014 112.448 114.554 -0.153 0.000 2.849 208 T HA 0.338 4.688 4.350 0.000 0.000 0.272 208 T C 0.830 175.459 174.700 -0.119 0.000 1.046 208 T CA -0.586 61.457 62.100 -0.095 0.000 0.983 208 T CB 0.114 68.996 68.868 0.024 0.000 1.721 208 T HN 0.081 nan 8.240 nan 0.000 0.594 209 Y N 0.657 121.041 120.300 0.140 0.000 2.574 209 Y HA 0.155 4.706 4.550 0.000 0.000 0.294 209 Y C 2.383 178.482 175.900 0.331 0.000 1.142 209 Y CA 0.720 58.942 58.100 0.202 0.000 1.314 209 Y CB -0.521 38.033 38.460 0.158 0.000 0.991 209 Y HN 0.652 nan 8.280 nan 0.000 0.555 210 E N -1.364 119.037 120.200 0.336 0.000 2.489 210 E HA -0.039 4.311 4.350 0.000 0.000 0.193 210 E C 0.125 176.835 176.600 0.184 0.000 1.057 210 E CA -0.136 56.383 56.400 0.198 0.000 0.866 210 E CB -0.066 29.634 29.700 -0.000 0.000 0.916 210 E HN 0.482 nan 8.360 nan 0.000 0.500 211 H N 0.623 119.751 119.070 0.097 0.000 2.948 211 H HA 0.064 4.620 4.556 0.000 0.000 0.351 211 H C 0.054 175.446 175.328 0.108 0.000 1.079 211 H CA 0.347 56.444 56.048 0.081 0.000 1.407 211 H CB 0.579 30.389 29.762 0.079 0.000 1.373 211 H HN 0.111 nan 8.280 nan 0.000 0.605 212 S N 2.737 118.451 115.700 0.023 0.000 2.643 212 S HA 0.338 4.809 4.470 0.000 0.000 0.270 212 S C -1.301 173.233 174.600 -0.109 0.000 1.166 212 S CA -1.191 56.991 58.200 -0.031 0.000 0.815 212 S CB 2.676 65.913 63.200 0.061 0.000 1.139 212 S HN 0.678 nan 8.310 nan 0.000 0.472 213 E N -0.296 119.869 120.200 -0.057 0.000 2.248 213 E HA 0.748 5.099 4.350 0.000 0.000 0.267 213 E C -1.369 175.221 176.600 -0.017 0.000 0.877 213 E CA -0.233 56.156 56.400 -0.018 0.000 0.759 213 E CB 2.329 32.039 29.700 0.018 0.000 1.182 213 E HN 0.722 nan 8.360 nan 0.000 0.418 214 T N 2.034 116.577 114.554 -0.019 0.000 2.907 214 T HA 0.598 4.948 4.350 0.000 0.000 0.292 214 T C -1.138 173.450 174.700 -0.186 0.000 1.043 214 T CA -0.581 61.483 62.100 -0.061 0.000 1.003 214 T CB 1.346 70.226 68.868 0.021 0.000 1.084 214 T HN 0.256 nan 8.240 nan 0.000 0.483 215 V N 1.674 121.430 119.914 -0.262 0.000 2.555 215 V HA 0.903 5.023 4.120 0.000 0.000 0.302 215 V C -0.054 176.011 176.094 -0.048 0.000 1.038 215 V CA -0.759 61.355 62.300 -0.311 0.000 0.887 215 V CB 1.473 33.032 31.823 -0.439 0.000 0.991 215 V HN 1.097 nan 8.190 nan 0.000 0.434 216 A N 4.851 127.672 122.820 0.002 0.000 2.430 216 A HA 1.043 5.364 4.320 0.000 0.000 0.300 216 A C -0.552 177.208 177.584 0.294 0.000 1.124 216 A CA -0.891 51.233 52.037 0.145 0.000 0.766 216 A CB 1.992 20.859 19.000 -0.222 0.000 1.328 216 A HN 0.984 nan 8.150 nan 0.000 0.424 217 R N -0.396 120.265 120.500 0.268 0.000 2.774 217 R HA 0.854 5.194 4.340 0.000 0.000 0.272 217 R C -1.093 175.123 176.300 -0.140 0.000 1.000 217 R CA -0.374 55.685 56.100 -0.068 0.000 0.906 217 R CB 1.746 31.545 30.300 -0.835 0.000 1.227 217 R HN 0.855 nan 8.270 nan 0.000 0.468 218 S N -0.307 115.230 115.700 -0.271 0.000 2.550 218 S HA 0.310 4.781 4.470 0.000 0.000 0.270 218 S C -0.190 174.339 174.600 -0.117 0.000 1.145 218 S CA -0.867 57.108 58.200 -0.375 0.000 0.852 218 S CB 1.869 64.421 63.200 -1.081 0.000 1.119 218 S HN 0.690 nan 8.310 nan 0.000 0.465 219 K N 1.790 122.119 120.400 -0.119 0.000 2.366 219 K HA 0.074 4.395 4.320 0.000 0.000 0.198 219 K C 0.436 177.024 176.600 -0.021 0.000 1.044 219 K CA 0.501 56.717 56.287 -0.118 0.000 0.973 219 K CB -0.394 32.007 32.500 -0.165 0.000 0.767 219 K HN 0.757 nan 8.250 nan 0.000 0.475 220 N N -0.033 118.570 118.700 -0.162 0.000 2.240 220 N HA 0.111 4.851 4.740 0.000 0.000 0.302 220 N C 0.540 175.665 175.510 -0.642 0.000 1.106 220 N CA -0.459 52.425 53.050 -0.277 0.000 0.778 220 N CB 1.851 40.215 38.487 -0.204 0.000 1.431 220 N HN -0.194 nan 8.380 nan 0.000 0.479 221 I N 0.176 120.122 120.570 -1.039 0.000 2.454 221 I HA -0.236 3.935 4.170 0.000 0.000 0.254 221 I C 0.367 176.212 176.117 -0.454 0.000 1.156 221 I CA 1.487 62.106 61.300 -1.134 0.000 1.433 221 I CB 0.116 37.372 38.000 -1.241 0.000 1.082 221 I HN 0.450 nan 8.210 nan 0.000 0.432 222 D N 1.191 121.390 120.400 -0.335 0.000 2.349 222 D HA 0.184 4.825 4.640 0.000 0.000 0.224 222 D C 0.957 177.216 176.300 -0.069 0.000 1.029 222 D CA 1.023 54.938 54.000 -0.141 0.000 0.879 222 D CB 0.150 40.877 40.800 -0.122 0.000 0.906 222 D HN 0.580 nan 8.370 nan 0.000 0.528 223 G N 0.926 109.568 108.800 -0.263 0.000 2.681 223 G HA2 -0.203 3.758 3.960 0.000 0.000 0.220 223 G HA3 -0.203 3.758 3.960 0.000 0.000 0.220 223 G C -2.418 172.369 174.900 -0.188 0.000 1.353 223 G CA -0.642 44.267 45.100 -0.317 0.000 0.872 223 G HN 0.062 nan 8.290 nan 0.000 0.557 224 P HA 0.385 nan 4.420 nan 0.000 0.272 224 P C -1.063 176.177 177.300 -0.099 0.000 1.223 224 P CA 0.095 63.184 63.100 -0.017 0.000 0.784 224 P CB 0.406 32.112 31.700 0.011 0.000 0.923 225 Y N 0.304 120.628 120.300 0.041 0.000 2.320 225 Y HA 0.185 4.735 4.550 0.000 0.000 0.334 225 Y C 1.241 177.190 175.900 0.083 0.000 1.055 225 Y CA -0.284 57.830 58.100 0.024 0.000 1.143 225 Y CB 1.066 39.481 38.460 -0.074 0.000 1.193 225 Y HN 0.392 nan 8.280 nan 0.000 0.477 226 E N 3.215 123.532 120.200 0.196 0.000 2.227 226 E HA 0.452 4.802 4.350 0.000 0.000 0.282 226 E C -0.994 175.771 176.600 0.276 0.000 1.015 226 E CA -0.536 55.991 56.400 0.211 0.000 0.823 226 E CB 1.238 31.058 29.700 0.200 0.000 1.081 226 E HN 0.519 nan 8.360 nan 0.000 0.396 227 I N 2.393 123.046 120.570 0.140 0.000 2.519 227 I HA -0.005 4.166 4.170 0.000 0.000 0.287 227 I C 0.578 176.544 176.117 -0.252 0.000 1.047 227 I CA -0.513 60.776 61.300 -0.018 0.000 1.381 227 I CB 0.603 38.524 38.000 -0.132 0.000 1.417 227 I HN 0.648 nan 8.210 nan 0.000 0.540 228 D N 9.036 129.053 120.400 -0.638 0.000 2.472 228 D HA -0.018 4.622 4.640 0.000 0.000 0.248 228 D C -1.351 174.611 176.300 -0.563 0.000 1.174 228 D CA -1.623 51.599 54.000 -1.296 0.000 0.883 228 D CB 1.046 41.164 40.800 -1.135 0.000 1.149 228 D HN 0.262 nan 8.370 nan 0.000 0.488 229 P HA -0.123 nan 4.420 nan 0.000 0.222 229 P C 0.303 177.510 177.300 -0.155 0.000 1.147 229 P CA 0.871 63.861 63.100 -0.183 0.000 0.790 229 P CB 0.411 32.020 31.700 -0.151 0.000 0.780 230 E N -0.193 119.840 120.200 -0.278 0.000 2.403 230 E HA 0.021 4.372 4.350 0.000 0.000 0.188 230 E C 0.507 176.975 176.600 -0.220 0.000 1.056 230 E CA -0.615 55.645 56.400 -0.233 0.000 0.892 230 E CB -0.769 28.791 29.700 -0.234 0.000 1.049 230 E HN 0.474 nan 8.360 nan 0.000 0.465 231 Y N 1.134 121.275 120.300 -0.266 0.000 2.683 231 Y HA 0.257 4.807 4.550 0.000 0.000 0.340 231 Y C -2.307 173.510 175.900 -0.138 0.000 1.245 231 Y CA -2.294 55.681 58.100 -0.207 0.000 1.485 231 Y CB -0.464 37.884 38.460 -0.187 0.000 1.328 231 Y HN -0.168 nan 8.280 nan 0.000 0.603 232 P HA 0.080 nan 4.420 nan 0.000 0.276 232 P C 0.389 177.649 177.300 -0.067 0.000 1.252 232 P CA -0.597 62.509 63.100 0.009 0.000 0.802 232 P CB 1.077 32.797 31.700 0.035 0.000 1.035 233 L N 1.015 122.189 121.223 -0.082 0.000 2.056 233 L HA 0.120 4.461 4.340 0.000 0.000 0.207 233 L C 0.412 177.232 176.870 -0.083 0.000 1.078 233 L CA 1.886 56.654 54.840 -0.119 0.000 0.749 233 L CB -0.468 41.492 42.059 -0.165 0.000 0.901 233 L HN 0.309 nan 8.230 nan 0.000 0.433 234 L N -0.923 120.264 121.223 -0.061 0.000 2.464 234 L HA 0.638 4.978 4.340 0.000 0.000 0.266 234 L C -0.977 175.879 176.870 -0.023 0.000 0.965 234 L CA 0.284 55.082 54.840 -0.071 0.000 0.833 234 L CB 1.938 43.912 42.059 -0.142 0.000 1.296 234 L HN 0.032 nan 8.230 nan 0.000 0.405 235 T N 1.536 116.111 114.554 0.036 0.000 3.033 235 T HA 0.263 4.613 4.350 0.000 0.000 0.362 235 T C -0.742 174.031 174.700 0.122 0.000 1.723 235 T CA 0.089 62.253 62.100 0.108 0.000 1.110 235 T CB 1.396 70.378 68.868 0.191 0.000 1.515 235 T HN 0.571 nan 8.240 nan 0.000 0.484 236 S N 2.141 117.887 115.700 0.077 0.000 2.663 236 S HA 0.164 4.634 4.470 0.000 0.000 0.243 236 S C 1.105 175.644 174.600 -0.101 0.000 1.009 236 S CA -0.012 58.125 58.200 -0.105 0.000 0.988 236 S CB -0.334 62.842 63.200 -0.040 0.000 0.896 236 S HN 0.681 nan 8.310 nan 0.000 0.502 237 W N 3.400 124.684 121.300 -0.027 0.000 2.302 237 W HA -0.258 4.402 4.660 0.001 0.000 0.320 237 W C 2.051 178.559 176.519 -0.019 0.000 1.241 237 W CA 2.492 59.864 57.345 0.045 0.000 1.264 237 W CB -0.683 28.848 29.460 0.118 0.000 1.154 237 W HN 0.673 nan 8.180 nan 0.000 0.483 238 H N -1.742 117.215 119.070 -0.187 0.000 2.563 238 H HA 0.024 4.580 4.556 0.000 0.000 0.272 238 H C -0.332 174.799 175.328 -0.327 0.000 1.005 238 H CA 1.208 56.972 56.048 -0.474 0.000 1.171 238 H CB -0.566 29.128 29.762 -0.115 0.000 1.351 238 H HN 0.089 nan 8.280 nan 0.000 0.602 239 D N 1.888 121.904 120.400 -0.641 0.000 2.404 239 D HA 0.153 4.794 4.640 0.000 0.000 0.267 239 D C -1.939 174.206 176.300 -0.259 0.000 1.194 239 D CA -2.400 51.369 54.000 -0.385 0.000 0.910 239 D CB 1.573 42.148 40.800 -0.375 0.000 1.090 239 D HN 0.054 nan 8.370 nan 0.000 0.511 240 P HA 0.034 nan 4.420 nan 0.000 0.241 240 P C 0.875 178.104 177.300 -0.118 0.000 1.191 240 P CA 0.249 63.236 63.100 -0.189 0.000 0.771 240 P CB 0.557 32.122 31.700 -0.224 0.000 0.929 241 R N -1.163 119.279 120.500 -0.098 0.000 2.265 241 R HA 0.106 4.447 4.340 0.000 0.000 0.194 241 R C 0.797 177.082 176.300 -0.024 0.000 0.931 241 R CA -0.301 55.766 56.100 -0.055 0.000 1.032 241 R CB -0.411 29.858 30.300 -0.051 0.000 0.980 241 R HN 0.099 nan 8.270 nan 0.000 0.497 242 N N 0.683 119.364 118.700 -0.031 0.000 2.412 242 N HA -0.067 4.673 4.740 0.000 0.000 0.254 242 N C 0.561 176.098 175.510 0.044 0.000 1.232 242 N CA 0.375 53.426 53.050 0.002 0.000 0.880 242 N CB 0.879 39.357 38.487 -0.015 0.000 1.076 242 N HN -0.111 nan 8.380 nan 0.000 0.458 243 S N 1.903 117.639 115.700 0.061 0.000 2.400 243 S HA -0.063 4.407 4.470 0.000 0.000 0.232 243 S C 0.557 175.229 174.600 0.120 0.000 1.025 243 S CA 0.817 59.072 58.200 0.092 0.000 0.993 243 S CB -0.162 63.092 63.200 0.091 0.000 0.808 243 S HN 0.468 nan 8.310 nan 0.000 0.478 244 L N 2.361 123.653 121.223 0.115 0.000 2.272 244 L HA 0.408 4.748 4.340 0.000 0.000 0.289 244 L C 0.024 176.983 176.870 0.147 0.000 1.032 244 L CA -0.556 54.370 54.840 0.143 0.000 0.810 244 L CB 0.897 43.054 42.059 0.164 0.000 1.205 244 L HN 0.113 nan 8.230 nan 0.000 0.422 245 Q N 2.343 122.248 119.800 0.176 0.000 2.378 245 Q HA 0.382 4.723 4.340 0.000 0.000 0.276 245 Q C -0.275 175.817 176.000 0.154 0.000 1.083 245 Q CA -0.861 55.060 55.803 0.197 0.000 0.856 245 Q CB 1.876 30.817 28.738 0.338 0.000 1.383 245 Q HN 0.394 nan 8.270 nan 0.000 0.458 246 K N -0.786 119.698 120.400 0.140 0.000 3.071 246 K HA -0.156 4.165 4.320 0.000 0.000 0.265 246 K C -0.828 175.950 176.600 0.297 0.000 1.060 246 K CA 0.213 56.595 56.287 0.158 0.000 0.767 246 K CB -2.355 30.144 32.500 -0.002 0.000 1.241 246 K HN 0.561 nan 8.250 nan 0.000 0.486 247 C N 1.220 120.640 119.300 0.200 0.000 2.540 247 C HA 0.558 5.019 4.460 0.000 0.000 0.377 247 C C 1.348 176.290 174.990 -0.080 0.000 1.274 247 C CA 0.277 59.371 59.018 0.127 0.000 1.718 247 C CB -0.362 27.367 27.740 -0.019 0.000 2.391 247 C HN 0.712 nan 8.230 nan 0.000 0.565 248 G N 0.758 109.475 108.800 -0.139 0.000 2.428 248 G HA2 0.474 4.434 3.960 0.000 0.000 0.304 248 G HA3 0.474 4.434 3.960 0.000 0.000 0.304 248 G C -0.690 174.138 174.900 -0.121 0.000 1.303 248 G CA -0.602 44.163 45.100 -0.557 0.000 0.825 248 G HN 0.787 nan 8.290 nan 0.000 0.484 249 H N -1.172 117.813 119.070 -0.142 0.000 2.794 249 H HA 0.053 4.609 4.556 0.000 0.000 0.334 249 H C 0.387 175.869 175.328 0.256 0.000 1.154 249 H CA 1.056 57.219 56.048 0.193 0.000 1.129 249 H CB -1.027 28.935 29.762 0.333 0.000 1.600 249 H HN 1.424 nan 8.280 nan 0.000 0.410 250 A N 1.912 124.917 122.820 0.309 0.000 2.294 250 A HA 0.796 5.116 4.320 0.000 0.000 0.330 250 A C 0.039 177.880 177.584 0.428 0.000 1.133 250 A CA 0.114 52.375 52.037 0.373 0.000 0.836 250 A CB 1.305 20.510 19.000 0.341 0.000 1.190 250 A HN 0.828 nan 8.150 nan 0.000 0.492 251 S N -0.204 115.683 115.700 0.312 0.000 2.569 251 S HA 0.699 5.169 4.470 0.000 0.000 0.280 251 S C -1.107 173.538 174.600 0.075 0.000 1.111 251 S CA -0.632 57.689 58.200 0.201 0.000 0.887 251 S CB 1.289 64.539 63.200 0.084 0.000 1.095 251 S HN 1.270 nan 8.310 nan 0.000 0.476 252 L N 1.866 123.004 121.223 -0.142 0.000 2.329 252 L HA 0.894 5.235 4.340 0.000 0.000 0.279 252 L C -1.015 175.828 176.870 -0.044 0.000 1.014 252 L CA -0.633 54.046 54.840 -0.269 0.000 0.814 252 L CB 1.762 43.257 42.059 -0.941 0.000 1.257 252 L HN 0.776 nan 8.230 nan 0.000 0.424 253 V N 4.747 124.768 119.914 0.177 0.000 2.735 253 V HA 0.451 4.571 4.120 0.000 0.000 0.310 253 V C -1.265 174.987 176.094 0.264 0.000 1.061 253 V CA -0.455 62.004 62.300 0.265 0.000 0.913 253 V CB 1.843 33.866 31.823 0.333 0.000 1.005 253 V HN 0.927 nan 8.190 nan 0.000 0.428 254 H N 4.316 123.362 119.070 -0.040 0.000 2.581 254 H HA 0.489 5.046 4.556 0.000 0.000 0.308 254 H C 0.164 175.394 175.328 -0.165 0.000 1.040 254 H CA -0.168 55.565 56.048 -0.525 0.000 1.231 254 H CB 1.326 30.576 29.762 -0.853 0.000 1.396 254 H HN 0.895 nan 8.280 nan 0.000 0.467 255 T N 1.143 115.627 114.554 -0.117 0.000 2.766 255 T HA -0.074 4.277 4.350 0.000 0.000 0.295 255 T C 1.587 176.175 174.700 -0.185 0.000 1.024 255 T CA -0.565 61.542 62.100 0.011 0.000 1.018 255 T CB 0.718 69.530 68.868 -0.094 0.000 1.002 255 T HN 0.828 nan 8.240 nan 0.000 0.532 256 H N -0.341 118.727 119.070 -0.003 0.000 2.563 256 H HA 0.024 4.581 4.556 0.000 0.000 0.272 256 H C 1.158 176.428 175.328 -0.096 0.000 1.005 256 H CA 1.114 57.107 56.048 -0.092 0.000 1.171 256 H CB -0.913 28.837 29.762 -0.020 0.000 1.351 256 H HN 0.766 nan 8.280 nan 0.000 0.602 257 T N -2.244 112.009 114.554 -0.502 0.000 3.186 257 T HA 0.068 4.419 4.350 0.000 0.000 0.257 257 T C 0.181 174.776 174.700 -0.175 0.000 1.029 257 T CA 0.159 62.064 62.100 -0.325 0.000 0.916 257 T CB -0.328 68.338 68.868 -0.337 0.000 1.041 257 T HN 0.252 nan 8.240 nan 0.000 0.562 258 D N 0.960 121.219 120.400 -0.235 0.000 2.699 258 D HA -0.152 4.488 4.640 0.000 0.000 0.239 258 D C -0.442 175.856 176.300 -0.002 0.000 1.136 258 D CA 0.827 54.764 54.000 -0.105 0.000 0.668 258 D CB -1.308 39.517 40.800 0.042 0.000 1.060 258 D HN 0.797 nan 8.370 nan 0.000 0.429 259 E N -0.865 119.296 120.200 -0.065 0.000 2.299 259 E HA 0.664 5.014 4.350 0.000 0.000 0.265 259 E C -0.520 176.079 176.600 -0.003 0.000 0.911 259 E CA -0.887 55.555 56.400 0.071 0.000 0.789 259 E CB 1.040 30.855 29.700 0.192 0.000 1.246 259 E HN 0.142 nan 8.360 nan 0.000 0.427 260 W N 0.979 122.355 121.300 0.126 0.000 2.656 260 W HA 0.465 5.126 4.660 0.000 0.000 0.327 260 W C -1.040 175.353 176.519 -0.211 0.000 1.041 260 W CA -0.334 57.081 57.345 0.116 0.000 1.229 260 W CB 0.993 30.542 29.460 0.148 0.000 1.397 260 W HN 0.418 nan 8.180 nan 0.000 0.479 261 Y N 2.168 122.646 120.300 0.296 0.000 2.581 261 Y HA 0.646 5.196 4.550 0.000 0.000 0.345 261 Y C -0.950 175.056 175.900 0.177 0.000 1.036 261 Y CA -1.376 56.839 58.100 0.191 0.000 1.042 261 Y CB 2.040 40.577 38.460 0.127 0.000 1.289 261 Y HN 0.184 nan 8.280 nan 0.000 0.471 262 L N 2.353 123.763 121.223 0.312 0.000 2.415 262 L HA 0.850 5.190 4.340 0.000 0.000 0.268 262 L C -0.636 176.413 176.870 0.298 0.000 0.984 262 L CA -0.412 54.582 54.840 0.256 0.000 0.853 262 L CB 0.832 43.020 42.059 0.215 0.000 1.215 262 L HN 0.712 nan 8.230 nan 0.000 0.419 263 A N 3.631 126.593 122.820 0.236 0.000 2.388 263 A HA 0.636 4.956 4.320 0.000 0.000 0.257 263 A C -0.703 177.019 177.584 0.231 0.000 1.095 263 A CA 0.290 52.417 52.037 0.151 0.000 0.791 263 A CB -0.099 18.953 19.000 0.087 0.000 1.029 263 A HN 1.003 nan 8.150 nan 0.000 0.489 264 H N -1.005 118.122 119.070 0.095 0.000 3.014 264 H HA 0.586 5.142 4.556 0.000 0.000 0.337 264 H C -0.928 174.457 175.328 0.096 0.000 1.320 264 H CA -1.046 55.077 56.048 0.125 0.000 1.128 264 H CB 0.211 30.041 29.762 0.113 0.000 1.862 264 H HN 0.763 nan 8.280 nan 0.000 0.536 265 L N 0.907 122.259 121.223 0.215 0.000 2.416 265 L HA 0.842 5.182 4.340 0.000 0.000 0.262 265 L C -0.235 176.770 176.870 0.225 0.000 1.093 265 L CA -0.798 54.121 54.840 0.131 0.000 0.801 265 L CB 1.287 43.448 42.059 0.169 0.000 1.191 265 L HN 0.893 nan 8.230 nan 0.000 0.459 266 V N -2.525 117.466 119.914 0.128 0.000 3.206 266 V HA 1.033 5.153 4.120 0.000 0.000 0.305 266 V C -0.204 175.960 176.094 0.116 0.000 1.257 266 V CA -0.038 62.359 62.300 0.162 0.000 1.057 266 V CB 1.203 33.111 31.823 0.141 0.000 1.075 266 V HN 1.218 nan 8.190 nan 0.000 0.443 267 G N 0.490 109.359 108.800 0.115 0.000 2.524 267 G HA2 0.721 4.681 3.960 0.000 0.000 0.310 267 G HA3 0.721 4.681 3.960 0.000 0.000 0.310 267 G C -1.083 173.924 174.900 0.178 0.000 1.279 267 G CA -1.093 44.078 45.100 0.119 0.000 0.974 267 G HN 0.792 nan 8.290 nan 0.000 0.484 268 R N 2.426 123.067 120.500 0.235 0.000 2.312 268 R HA 0.287 4.627 4.340 0.000 0.000 0.310 268 R C -2.586 173.957 176.300 0.405 0.000 1.064 268 R CA -1.469 54.820 56.100 0.314 0.000 0.983 268 R CB 1.908 32.411 30.300 0.340 0.000 1.139 268 R HN 0.328 nan 8.270 nan 0.000 0.536 269 P HA -0.046 nan 4.420 nan 0.000 0.266 269 P C 0.107 177.450 177.300 0.071 0.000 1.195 269 P CA 0.024 63.262 63.100 0.229 0.000 0.768 269 P CB 0.636 32.439 31.700 0.173 0.000 0.838 270 L N 4.782 125.998 121.223 -0.012 0.000 2.499 270 L HA 0.059 4.399 4.340 0.000 0.000 0.281 270 L C -1.611 175.188 176.870 -0.118 0.000 1.234 270 L CA -1.350 53.346 54.840 -0.239 0.000 0.839 270 L CB -0.703 41.311 42.059 -0.074 0.000 1.104 270 L HN 0.294 nan 8.230 nan 0.000 0.500 271 P HA -0.094 nan 4.420 nan 0.000 0.262 271 P C 0.386 177.671 177.300 -0.025 0.000 1.182 271 P CA 0.209 63.266 63.100 -0.072 0.000 0.761 271 P CB 0.697 32.352 31.700 -0.076 0.000 0.795 272 V N 3.053 122.958 119.914 -0.014 0.000 3.235 272 V HA 0.140 4.260 4.120 0.000 0.000 0.259 272 V C 1.143 177.235 176.094 -0.004 0.000 1.133 272 V CA 1.828 64.129 62.300 0.002 0.000 1.128 272 V CB -1.171 30.638 31.823 -0.024 0.000 0.757 272 V HN 0.985 nan 8.190 nan 0.000 0.469 273 G N 1.104 109.895 108.800 -0.015 0.000 2.569 273 G HA2 -0.367 3.593 3.960 0.000 0.000 0.259 273 G HA3 -0.367 3.593 3.960 0.000 0.000 0.259 273 G C 0.056 174.945 174.900 -0.018 0.000 1.263 273 G CA 0.314 45.404 45.100 -0.016 0.000 0.928 273 G HN 0.628 nan 8.290 nan 0.000 0.572 274 N N 1.776 120.466 118.700 -0.016 0.000 3.245 274 N HA 0.332 5.072 4.740 0.000 0.000 0.296 274 N C -0.246 175.253 175.510 -0.018 0.000 1.254 274 N CA 0.238 53.278 53.050 -0.018 0.000 1.190 274 N CB -0.113 38.364 38.487 -0.017 0.000 1.460 274 N HN 0.487 nan 8.380 nan 0.000 0.538 275 Q N 0.871 120.658 119.800 -0.021 0.000 2.421 275 Q HA 0.465 4.805 4.340 0.000 0.000 0.280 275 Q C -2.551 173.428 176.000 -0.035 0.000 1.085 275 Q CA -1.799 53.991 55.803 -0.021 0.000 0.807 275 Q CB 1.644 30.375 28.738 -0.012 0.000 1.405 275 Q HN 0.344 nan 8.270 nan 0.000 0.419 276 P HA -0.030 nan 4.420 nan 0.000 0.261 276 P C 0.818 178.076 177.300 -0.071 0.000 1.203 276 P CA 0.210 63.281 63.100 -0.049 0.000 0.767 276 P CB 0.613 32.287 31.700 -0.043 0.000 0.785 277 V N 4.656 124.523 119.914 -0.077 0.000 2.490 277 V HA -0.211 3.909 4.120 0.000 0.000 0.250 277 V C 2.074 178.084 176.094 -0.139 0.000 1.061 277 V CA 1.640 63.879 62.300 -0.102 0.000 1.064 277 V CB -0.596 31.173 31.823 -0.091 0.000 0.670 277 V HN 0.445 nan 8.190 nan 0.000 0.461 278 L N -0.404 120.743 121.223 -0.127 0.000 2.179 278 L HA -0.045 4.295 4.340 0.000 0.000 0.208 278 L C 2.469 179.259 176.870 -0.135 0.000 1.096 278 L CA 1.729 56.481 54.840 -0.146 0.000 0.779 278 L CB -0.492 41.496 42.059 -0.119 0.000 0.922 278 L HN 0.429 nan 8.230 nan 0.000 0.443 279 E N 0.701 120.836 120.200 -0.107 0.000 2.060 279 E HA -0.118 4.232 4.350 0.000 0.000 0.189 279 E C 0.704 177.223 176.600 -0.134 0.000 0.974 279 E CA 0.541 56.886 56.400 -0.092 0.000 0.808 279 E CB 0.314 29.979 29.700 -0.059 0.000 0.768 279 E HN 0.452 nan 8.360 nan 0.000 0.453 280 Q N 0.888 120.600 119.800 -0.146 0.000 2.563 280 Q HA 0.228 4.568 4.340 0.000 0.000 0.232 280 Q C 0.332 176.171 176.000 -0.269 0.000 1.106 280 Q CA -0.504 55.192 55.803 -0.178 0.000 0.913 280 Q CB 1.129 29.815 28.738 -0.086 0.000 1.175 280 Q HN 0.058 nan 8.270 nan 0.000 0.540 281 R N 0.663 120.891 120.500 -0.453 0.000 2.148 281 R HA 0.085 4.425 4.340 0.000 0.000 0.223 281 R C 0.731 176.659 176.300 -0.620 0.000 1.088 281 R CA 0.805 56.456 56.100 -0.747 0.000 0.985 281 R CB 0.180 29.566 30.300 -1.523 0.000 0.880 281 R HN 0.713 nan 8.270 nan 0.000 0.451 282 G N -0.660 107.888 108.800 -0.422 0.000 2.317 282 G HA2 0.032 3.992 3.960 0.000 0.000 0.445 282 G HA3 0.032 3.992 3.960 0.000 0.000 0.445 282 G C -1.869 172.968 174.900 -0.105 0.000 1.486 282 G CA -0.983 44.049 45.100 -0.114 0.000 0.991 282 G HN 0.036 nan 8.290 nan 0.000 0.660 283 Y N -0.543 119.847 120.300 0.150 0.000 2.335 283 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 283 Y C 0.643 176.655 175.900 0.185 0.000 0.977 283 Y CA -0.625 57.570 58.100 0.159 0.000 1.114 283 Y CB 2.070 40.590 38.460 0.101 0.000 1.182 283 Y HN 0.643 nan 8.280 nan 0.000 0.463 284 C N 6.176 125.683 119.300 0.345 0.000 2.248 284 C HA 0.216 4.676 4.460 0.000 0.000 0.320 284 C C -1.147 174.024 174.990 0.301 0.000 1.065 284 C CA -1.385 57.828 59.018 0.326 0.000 1.558 284 C CB -0.039 27.853 27.740 0.254 0.000 1.787 284 C HN 0.673 nan 8.230 nan 0.000 0.426 285 P HA -0.048 nan 4.420 nan 0.000 0.225 285 P C 0.924 178.321 177.300 0.162 0.000 1.156 285 P CA 1.103 64.319 63.100 0.193 0.000 0.787 285 P CB 0.224 32.059 31.700 0.225 0.000 0.802 286 L N -1.332 120.045 121.223 0.256 0.000 2.627 286 L HA 0.199 4.540 4.340 0.000 0.000 0.233 286 L C 1.573 178.521 176.870 0.129 0.000 1.144 286 L CA 0.335 55.264 54.840 0.147 0.000 0.892 286 L CB -1.323 40.768 42.059 0.052 0.000 1.039 286 L HN 0.093 nan 8.230 nan 0.000 0.442 287 G N 1.276 110.179 108.800 0.171 0.000 2.552 287 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 287 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 287 G C -0.097 174.902 174.900 0.166 0.000 1.234 287 G CA -0.314 44.896 45.100 0.183 0.000 0.944 287 G HN 0.376 nan 8.290 nan 0.000 0.568 288 R N 1.210 121.814 120.500 0.174 0.000 2.255 288 R HA 0.525 4.866 4.340 0.000 0.000 0.326 288 R C 0.145 176.496 176.300 0.086 0.000 0.986 288 R CA -0.331 55.843 56.100 0.124 0.000 0.847 288 R CB 1.322 31.686 30.300 0.108 0.000 1.111 288 R HN 0.630 nan 8.270 nan 0.000 0.452 289 E N 0.727 120.947 120.200 0.034 0.000 2.259 289 E HA 0.329 4.679 4.350 0.000 0.000 0.257 289 E C -0.554 175.987 176.600 -0.098 0.000 0.998 289 E CA -0.831 55.542 56.400 -0.045 0.000 0.866 289 E CB 1.764 31.435 29.700 -0.048 0.000 1.220 289 E HN 0.288 nan 8.360 nan 0.000 0.415 290 T N 0.955 115.394 114.554 -0.191 0.000 2.794 290 T HA 0.434 4.784 4.350 0.000 0.000 0.280 290 T C -0.586 173.926 174.700 -0.313 0.000 0.987 290 T CA -0.474 61.470 62.100 -0.260 0.000 0.993 290 T CB 1.187 69.856 68.868 -0.332 0.000 0.939 290 T HN 0.243 nan 8.240 nan 0.000 0.449 291 S N 2.166 117.616 115.700 -0.417 0.000 2.677 291 S HA 0.778 5.248 4.470 0.000 0.000 0.304 291 S C -0.957 173.423 174.600 -0.367 0.000 1.108 291 S CA -0.744 57.217 58.200 -0.399 0.000 0.944 291 S CB 1.532 64.487 63.200 -0.408 0.000 1.127 291 S HN 0.698 nan 8.310 nan 0.000 0.511 292 I N 1.511 122.022 120.570 -0.098 0.000 2.569 292 I HA 0.404 4.574 4.170 0.000 0.000 0.290 292 I C -1.493 174.774 176.117 0.250 0.000 1.088 292 I CA -0.434 60.928 61.300 0.104 0.000 1.047 292 I CB 1.598 39.664 38.000 0.111 0.000 1.237 292 I HN 0.430 nan 8.210 nan 0.000 0.421 293 Q N 5.885 125.882 119.800 0.329 0.000 2.297 293 Q HA 0.488 4.829 4.340 0.000 0.000 0.268 293 Q C -0.855 175.263 176.000 0.195 0.000 1.045 293 Q CA -0.760 55.196 55.803 0.254 0.000 0.861 293 Q CB 2.283 31.132 28.738 0.185 0.000 1.344 293 Q HN 0.604 nan 8.270 nan 0.000 0.452 294 R N 1.217 121.734 120.500 0.029 0.000 2.410 294 R HA 0.444 4.784 4.340 0.000 0.000 0.288 294 R C -0.509 175.674 176.300 -0.196 0.000 1.051 294 R CA -0.369 55.541 56.100 -0.317 0.000 1.021 294 R CB 0.610 30.747 30.300 -0.272 0.000 1.032 294 R HN 0.442 nan 8.270 nan 0.000 0.481 295 I N 3.851 124.280 120.570 -0.234 0.000 2.441 295 I HA 0.243 4.413 4.170 0.000 0.000 0.295 295 I C 0.088 176.094 176.117 -0.185 0.000 0.994 295 I CA -0.430 60.752 61.300 -0.198 0.000 1.144 295 I CB 1.679 39.572 38.000 -0.179 0.000 1.314 295 I HN 0.797 nan 8.210 nan 0.000 0.445 296 E N 4.404 124.452 120.200 -0.255 0.000 2.339 296 E HA 0.544 4.894 4.350 0.000 0.000 0.262 296 E C -1.944 174.441 176.600 -0.358 0.000 0.934 296 E CA -0.819 55.489 56.400 -0.153 0.000 0.802 296 E CB 1.728 31.405 29.700 -0.039 0.000 1.275 296 E HN 0.337 nan 8.360 nan 0.000 0.427 297 W N 0.835 122.053 121.300 -0.137 0.000 2.529 297 W HA 0.521 5.181 4.660 0.000 0.000 0.321 297 W C -1.173 175.311 176.519 -0.059 0.000 1.047 297 W CA -0.545 56.707 57.345 -0.154 0.000 1.216 297 W CB 2.115 31.428 29.460 -0.246 0.000 1.357 297 W HN 0.244 nan 8.180 nan 0.000 0.489 298 V N 3.907 123.924 119.914 0.171 0.000 2.525 298 V HA 0.203 4.323 4.120 0.000 0.000 0.299 298 V C -0.517 175.702 176.094 0.208 0.000 1.034 298 V CA -1.143 61.248 62.300 0.152 0.000 0.863 298 V CB 1.674 33.553 31.823 0.094 0.000 0.999 298 V HN 0.661 nan 8.190 nan 0.000 0.423 299 D N 4.066 124.566 120.400 0.167 0.000 2.708 299 D HA -0.194 4.446 4.640 0.000 0.000 0.236 299 D C 0.788 177.134 176.300 0.076 0.000 1.146 299 D CA 1.162 55.254 54.000 0.154 0.000 0.662 299 D CB -0.872 40.064 40.800 0.227 0.000 1.059 299 D HN 0.840 nan 8.370 nan 0.000 0.428 300 N N -2.278 116.479 118.700 0.094 0.000 2.741 300 N HA -0.258 4.482 4.740 0.000 0.000 0.251 300 N C -0.614 174.846 175.510 -0.083 0.000 1.112 300 N CA 1.365 54.438 53.050 0.038 0.000 0.750 300 N CB -1.456 36.996 38.487 -0.058 0.000 1.119 300 N HN 0.566 nan 8.380 nan 0.000 0.561 301 W N 0.780 122.201 121.300 0.202 0.000 2.666 301 W HA 0.464 5.125 4.660 0.000 0.000 0.334 301 W C -2.001 174.316 176.519 -0.338 0.000 1.051 301 W CA -1.808 55.542 57.345 0.008 0.000 1.224 301 W CB 1.274 30.696 29.460 -0.063 0.000 1.405 301 W HN -0.169 nan 8.180 nan 0.000 0.513 302 P HA 0.264 nan 4.420 nan 0.000 0.275 302 P C -0.498 176.515 177.300 -0.477 0.000 1.228 302 P CA -0.192 62.254 63.100 -1.090 0.000 0.786 302 P CB 1.048 32.062 31.700 -1.145 0.000 0.927 303 R N 1.286 121.521 120.500 -0.440 0.000 2.621 303 R HA 0.417 4.757 4.340 0.000 0.000 0.284 303 R C -1.008 175.171 176.300 -0.202 0.000 0.998 303 R CA -1.212 54.745 56.100 -0.240 0.000 0.895 303 R CB 1.514 31.721 30.300 -0.155 0.000 1.195 303 R HN 0.207 nan 8.270 nan 0.000 0.450 304 V N 3.282 123.115 119.914 -0.135 0.000 2.470 304 V HA 0.116 4.236 4.120 0.000 0.000 0.276 304 V C 0.614 176.669 176.094 -0.065 0.000 1.040 304 V CA -0.570 61.676 62.300 -0.091 0.000 1.008 304 V CB 1.271 33.056 31.823 -0.064 0.000 0.990 304 V HN 0.376 nan 8.190 nan 0.000 0.477 305 V N 5.457 125.336 119.914 -0.058 0.000 2.585 305 V HA 0.442 4.562 4.120 0.000 0.000 0.296 305 V C 1.415 177.506 176.094 -0.006 0.000 1.035 305 V CA 1.402 63.682 62.300 -0.033 0.000 1.084 305 V CB 0.287 32.092 31.823 -0.031 0.000 0.953 305 V HN 1.255 nan 8.190 nan 0.000 0.483 306 G N 3.029 111.829 108.800 -0.000 0.000 2.194 306 G HA2 0.185 4.145 3.960 0.000 0.000 0.236 306 G HA3 0.185 4.145 3.960 0.000 0.000 0.236 306 G C 0.742 175.651 174.900 0.014 0.000 0.987 306 G CA -0.109 44.999 45.100 0.014 0.000 0.635 306 G HN 2.411 nan 8.290 nan 0.000 0.520 307 G N -0.563 108.238 108.800 0.003 0.000 2.617 307 G HA2 0.345 4.305 3.960 0.000 0.000 0.686 307 G HA3 0.345 4.305 3.960 0.000 0.000 0.686 307 G C 0.454 175.362 174.900 0.014 0.000 1.214 307 G CA 0.419 45.524 45.100 0.009 0.000 0.796 307 G HN 1.426 nan 8.290 nan 0.000 0.654 308 K N 0.058 120.471 120.400 0.023 0.000 2.362 308 K HA -0.124 4.196 4.320 0.000 0.000 0.200 308 K C 2.135 178.763 176.600 0.047 0.000 1.046 308 K CA 1.762 58.063 56.287 0.023 0.000 0.952 308 K CB -0.019 32.493 32.500 0.020 0.000 0.753 308 K HN 0.612 nan 8.250 nan 0.000 0.466 309 Q N 1.859 121.706 119.800 0.078 0.000 2.291 309 Q HA -0.055 4.285 4.340 0.000 0.000 0.205 309 Q C 0.644 176.653 176.000 0.015 0.000 0.970 309 Q CA 1.518 57.338 55.803 0.029 0.000 0.876 309 Q CB -0.627 28.109 28.738 -0.003 0.000 0.935 309 Q HN 0.392 nan 8.270 nan 0.000 0.455 310 G N 0.445 109.255 108.800 0.018 0.000 2.879 310 G HA2 -0.112 3.848 3.960 0.000 0.000 0.686 310 G HA3 -0.112 3.848 3.960 0.000 0.000 0.686 310 G C -0.879 174.072 174.900 0.086 0.000 1.115 310 G CA -0.093 45.035 45.100 0.048 0.000 0.770 310 G HN 0.331 nan 8.290 nan 0.000 0.601 311 S N 0.363 116.125 115.700 0.104 0.000 2.593 311 S HA 0.617 5.088 4.470 0.000 0.000 0.297 311 S C 1.379 176.041 174.600 0.104 0.000 1.112 311 S CA -0.183 58.071 58.200 0.090 0.000 1.043 311 S CB 2.107 65.352 63.200 0.075 0.000 1.054 311 S HN 1.023 nan 8.310 nan 0.000 0.516 312 V N 1.619 121.584 119.914 0.085 0.000 2.346 312 V HA 0.005 4.125 4.120 0.000 0.000 0.244 312 V C 0.455 176.595 176.094 0.076 0.000 1.037 312 V CA 1.108 63.456 62.300 0.080 0.000 1.029 312 V CB -0.264 31.602 31.823 0.071 0.000 0.663 312 V HN 0.688 nan 8.190 nan 0.000 0.454 313 N N 0.880 119.622 118.700 0.071 0.000 2.457 313 N HA 0.416 5.156 4.740 0.000 0.000 0.250 313 N C -0.928 174.630 175.510 0.080 0.000 0.982 313 N CA 0.122 53.212 53.050 0.068 0.000 0.941 313 N CB 2.139 40.659 38.487 0.055 0.000 1.120 313 N HN 0.058 nan 8.380 nan 0.000 0.505 314 V N 1.114 121.086 119.914 0.097 0.000 2.604 314 V HA 0.203 4.324 4.120 0.000 0.000 0.305 314 V C 0.442 176.619 176.094 0.139 0.000 1.043 314 V CA -0.988 61.390 62.300 0.129 0.000 0.888 314 V CB 2.460 34.389 31.823 0.177 0.000 0.995 314 V HN 0.575 nan 8.190 nan 0.000 0.429 315 E N 2.816 123.102 120.200 0.144 0.000 2.480 315 E HA 0.322 4.673 4.350 0.000 0.000 0.258 315 E C 0.181 176.904 176.600 0.204 0.000 0.984 315 E CA -0.171 56.313 56.400 0.140 0.000 0.930 315 E CB 0.845 30.615 29.700 0.118 0.000 0.936 315 E HN 0.860 nan 8.360 nan 0.000 0.466 316 A N 6.308 129.192 122.820 0.107 0.000 2.351 316 A HA 0.349 4.669 4.320 0.000 0.000 0.257 316 A C -2.137 175.481 177.584 0.057 0.000 1.087 316 A CA -1.273 50.785 52.037 0.035 0.000 0.798 316 A CB 0.163 19.142 19.000 -0.034 0.000 1.033 316 A HN 0.573 nan 8.150 nan 0.000 0.488 317 P HA 0.119 nan 4.420 nan 0.000 0.272 317 P C -0.811 176.453 177.300 -0.060 0.000 1.240 317 P CA -0.279 62.809 63.100 -0.019 0.000 0.791 317 P CB 0.428 32.004 31.700 -0.206 0.000 0.978 318 K N 2.137 122.507 120.400 -0.049 0.000 2.480 318 K HA 0.354 4.674 4.320 0.000 0.000 0.241 318 K C 0.035 176.588 176.600 -0.078 0.000 1.261 318 K CA 0.030 56.286 56.287 -0.052 0.000 1.193 318 K CB -1.094 31.387 32.500 -0.032 0.000 1.598 318 K HN 0.467 nan 8.250 nan 0.000 0.278 319 I N 1.744 122.264 120.570 -0.083 0.000 2.533 319 I HA 0.243 4.413 4.170 0.000 0.000 0.290 319 I C -2.267 173.807 176.117 -0.071 0.000 1.056 319 I CA -2.519 58.744 61.300 -0.061 0.000 1.057 319 I CB 2.189 40.146 38.000 -0.072 0.000 1.240 319 I HN 0.031 nan 8.210 nan 0.000 0.423 320 P HA 0.019 nan 4.420 nan 0.000 0.264 320 P C -0.364 176.860 177.300 -0.126 0.000 1.193 320 P CA -0.058 62.994 63.100 -0.080 0.000 0.763 320 P CB 0.458 32.120 31.700 -0.065 0.000 0.810 321 E N 1.967 122.081 120.200 -0.143 0.000 2.414 321 E HA 0.144 4.495 4.350 0.000 0.000 0.263 321 E C -1.017 175.420 176.600 -0.272 0.000 1.000 321 E CA -0.091 56.189 56.400 -0.200 0.000 0.914 321 E CB 0.349 29.945 29.700 -0.175 0.000 0.948 321 E HN 0.104 nan 8.360 nan 0.000 0.444 322 V N 5.717 125.387 119.914 -0.405 0.000 2.419 322 V HA 0.240 4.360 4.120 0.000 0.000 0.287 322 V C -0.349 175.149 176.094 -0.992 0.000 1.017 322 V CA -0.795 61.126 62.300 -0.632 0.000 0.844 322 V CB 1.470 32.897 31.823 -0.660 0.000 1.011 322 V HN 0.647 nan 8.190 nan 0.000 0.429 323 K N 3.322 123.242 120.400 -0.800 0.000 2.098 323 K HA 0.574 4.894 4.320 0.000 0.000 0.261 323 K C -1.157 174.931 176.600 -0.854 0.000 0.987 323 K CA -0.331 55.527 56.287 -0.716 0.000 0.916 323 K CB 1.580 33.876 32.500 -0.341 0.000 1.039 323 K HN 0.568 nan 8.250 nan 0.000 0.455 324 W N 0.782 121.981 121.300 -0.168 0.000 2.689 324 W HA 0.249 4.909 4.660 0.000 0.000 0.340 324 W C 0.185 176.649 176.519 -0.090 0.000 1.060 324 W CA -0.873 56.355 57.345 -0.196 0.000 1.218 324 W CB 1.047 30.316 29.460 -0.319 0.000 1.410 324 W HN 0.431 nan 8.180 nan 0.000 0.528 325 E N 2.292 122.610 120.200 0.197 0.000 2.398 325 E HA 0.053 4.404 4.350 0.000 0.000 0.263 325 E C 0.004 176.676 176.600 0.120 0.000 1.046 325 E CA 0.053 56.518 56.400 0.109 0.000 0.908 325 E CB 0.550 30.303 29.700 0.088 0.000 0.963 325 E HN 0.175 nan 8.360 nan 0.000 0.431 326 K N 0.978 121.401 120.400 0.038 0.000 2.518 326 K HA -0.032 4.289 4.320 0.000 0.000 0.276 326 K C 0.714 177.328 176.600 0.023 0.000 0.974 326 K CA 1.014 57.297 56.287 -0.006 0.000 0.986 326 K CB 0.344 32.726 32.500 -0.198 0.000 0.901 326 K HN 0.707 nan 8.250 nan 0.000 0.497 327 T N -0.529 114.083 114.554 0.096 0.000 3.122 327 T HA 0.077 4.427 4.350 0.000 0.000 0.250 327 T C -0.168 174.630 174.700 0.164 0.000 1.067 327 T CA -0.125 62.049 62.100 0.123 0.000 0.966 327 T CB -0.315 68.629 68.868 0.126 0.000 1.002 327 T HN 0.555 nan 8.240 nan 0.000 0.542 328 Y N -1.448 118.847 120.300 -0.008 0.000 2.597 328 Y HA 0.722 5.272 4.550 0.001 0.000 0.340 328 Y C -1.546 174.358 175.900 0.005 0.000 1.097 328 Y CA -2.089 55.993 58.100 -0.029 0.000 1.037 328 Y CB 0.757 39.160 38.460 -0.094 0.000 1.305 328 Y HN -0.171 nan 8.280 nan 0.000 0.463 329 D N 2.400 122.798 120.400 -0.004 0.000 2.255 329 D HA 0.117 4.758 4.640 0.000 0.000 0.249 329 D C 0.483 176.825 176.300 0.069 0.000 1.078 329 D CA -0.209 53.754 54.000 -0.061 0.000 0.896 329 D CB 1.789 42.598 40.800 0.015 0.000 1.194 329 D HN 0.818 nan 8.370 nan 0.000 0.429 330 E N 1.095 121.283 120.200 -0.020 0.000 2.097 330 E HA -0.196 4.154 4.350 0.000 0.000 0.196 330 E C 0.582 177.265 176.600 0.137 0.000 1.000 330 E CA 1.089 57.563 56.400 0.123 0.000 0.804 330 E CB 0.195 29.905 29.700 0.017 0.000 0.740 330 E HN 0.273 nan 8.360 nan 0.000 0.454 331 K N 1.779 122.217 120.400 0.062 0.000 2.389 331 K HA 0.051 4.371 4.320 0.000 0.000 0.261 331 K C -1.266 175.368 176.600 0.057 0.000 1.014 331 K CA -0.384 55.931 56.287 0.048 0.000 0.920 331 K CB 1.044 33.514 32.500 -0.051 0.000 1.149 331 K HN -0.233 nan 8.250 nan 0.000 0.444 332 D N 3.449 123.903 120.400 0.090 0.000 2.339 332 D HA 0.088 4.729 4.640 0.000 0.000 0.241 332 D C -0.197 176.013 176.300 -0.149 0.000 1.183 332 D CA -0.047 53.941 54.000 -0.020 0.000 0.859 332 D CB 0.801 41.589 40.800 -0.021 0.000 1.067 332 D HN 0.597 nan 8.370 nan 0.000 0.484 333 N N 2.821 121.500 118.700 -0.035 0.000 2.383 333 N HA 0.033 4.773 4.740 0.000 0.000 0.192 333 N C -0.270 175.350 175.510 0.184 0.000 1.141 333 N CA -0.220 52.872 53.050 0.071 0.000 0.851 333 N CB -0.102 38.441 38.487 0.094 0.000 0.976 333 N HN 0.338 nan 8.380 nan 0.000 0.465 334 F N 0.093 120.173 119.950 0.217 0.000 3.090 334 F HA -0.262 4.265 4.527 0.000 0.000 0.282 334 F C 0.449 176.328 175.800 0.131 0.000 0.923 334 F CA 0.176 58.281 58.000 0.175 0.000 0.977 334 F CB -1.851 37.253 39.000 0.172 0.000 0.954 334 F HN 0.263 nan 8.300 nan 0.000 0.695 335 D N -1.201 119.349 120.400 0.250 0.000 2.354 335 D HA 0.043 4.684 4.640 0.000 0.000 0.209 335 D C 1.362 177.752 176.300 0.150 0.000 1.015 335 D CA 0.827 54.931 54.000 0.174 0.000 0.867 335 D CB 0.382 41.257 40.800 0.125 0.000 0.933 335 D HN 0.340 nan 8.370 nan 0.000 0.520 336 S N 0.916 116.718 115.700 0.170 0.000 2.646 336 S HA 0.119 4.589 4.470 0.000 0.000 0.276 336 S C 0.515 175.197 174.600 0.136 0.000 1.222 336 S CA -0.636 57.647 58.200 0.138 0.000 1.014 336 S CB 1.429 64.714 63.200 0.141 0.000 0.991 336 S HN -0.017 nan 8.310 nan 0.000 0.533 337 D N 1.271 121.733 120.400 0.104 0.000 2.328 337 D HA 0.165 4.805 4.640 0.000 0.000 0.221 337 D C 0.167 176.520 176.300 0.088 0.000 1.072 337 D CA 0.242 54.296 54.000 0.090 0.000 0.850 337 D CB -0.069 40.772 40.800 0.068 0.000 0.922 337 D HN 0.383 nan 8.370 nan 0.000 0.516 338 K N 0.505 120.969 120.400 0.107 0.000 2.427 338 K HA 0.350 4.670 4.320 0.000 0.000 0.252 338 K C -0.805 175.885 176.600 0.150 0.000 0.931 338 K CA -0.818 55.531 56.287 0.104 0.000 0.793 338 K CB 1.754 34.305 32.500 0.084 0.000 1.211 338 K HN -0.040 nan 8.250 nan 0.000 0.426 339 L N 3.307 124.620 121.223 0.150 0.000 2.456 339 L HA 0.068 4.408 4.340 0.000 0.000 0.272 339 L C 0.917 177.944 176.870 0.261 0.000 1.189 339 L CA -0.134 54.848 54.840 0.237 0.000 0.846 339 L CB 0.490 42.645 42.059 0.160 0.000 1.111 339 L HN 0.766 nan 8.230 nan 0.000 0.475 340 N N 2.627 121.552 118.700 0.374 0.000 2.407 340 N HA -0.103 4.637 4.740 0.000 0.000 0.250 340 N C 1.003 176.570 175.510 0.095 0.000 1.236 340 N CA 0.166 53.327 53.050 0.185 0.000 0.879 340 N CB 0.825 39.345 38.487 0.055 0.000 1.088 340 N HN 0.658 nan 8.380 nan 0.000 0.450 341 I N 3.133 123.725 120.570 0.035 0.000 2.567 341 I HA -0.231 3.940 4.170 0.000 0.000 0.257 341 I C 1.283 177.386 176.117 -0.024 0.000 1.184 341 I CA 0.941 62.260 61.300 0.030 0.000 1.451 341 I CB -0.056 37.964 38.000 0.033 0.000 1.089 341 I HN 0.529 nan 8.210 nan 0.000 0.441 342 N N 0.218 118.817 118.700 -0.168 0.000 2.467 342 N HA -0.017 4.723 4.740 0.000 0.000 0.184 342 N C -0.220 175.072 175.510 -0.365 0.000 1.106 342 N CA 0.423 53.285 53.050 -0.313 0.000 0.892 342 N CB 0.159 38.352 38.487 -0.490 0.000 0.969 342 N HN 0.156 nan 8.380 nan 0.000 0.454 343 F N 1.455 121.319 119.950 -0.144 0.000 2.394 343 F HA 0.344 4.872 4.527 0.000 0.000 0.340 343 F C 0.830 176.542 175.800 -0.148 0.000 1.105 343 F CA -0.458 57.440 58.000 -0.169 0.000 1.124 343 F CB 1.057 39.971 39.000 -0.144 0.000 1.145 343 F HN -0.246 nan 8.300 nan 0.000 0.505 344 Q N 0.721 120.581 119.800 0.099 0.000 2.552 344 Q HA 0.703 5.044 4.340 0.000 0.000 0.289 344 Q C -0.947 175.110 176.000 0.096 0.000 1.097 344 Q CA -1.110 54.740 55.803 0.079 0.000 0.812 344 Q CB 2.631 31.448 28.738 0.132 0.000 1.460 344 Q HN 0.722 nan 8.270 nan 0.000 0.452 345 S N -0.553 115.226 115.700 0.132 0.000 2.671 345 S HA 0.625 5.095 4.470 0.000 0.000 0.299 345 S C -0.676 173.877 174.600 -0.078 0.000 1.116 345 S CA -0.893 57.292 58.200 -0.025 0.000 0.912 345 S CB 0.658 63.810 63.200 -0.080 0.000 1.130 345 S HN 0.486 nan 8.310 nan 0.000 0.501 346 L N 2.278 123.286 121.223 -0.359 0.000 2.315 346 L HA 0.459 4.799 4.340 0.000 0.000 0.283 346 L C 1.244 177.941 176.870 -0.289 0.000 1.089 346 L CA -0.259 54.272 54.840 -0.514 0.000 0.833 346 L CB 0.066 41.786 42.059 -0.564 0.000 1.170 346 L HN 0.939 nan 8.230 nan 0.000 0.442 347 R N 1.338 121.715 120.500 -0.204 0.000 2.198 347 R HA -0.242 4.098 4.340 0.000 0.000 0.155 347 R C 0.129 176.260 176.300 -0.282 0.000 0.877 347 R CA 2.040 58.043 56.100 -0.161 0.000 1.870 347 R CB -1.258 28.909 30.300 -0.222 0.000 0.812 347 R HN 0.724 nan 8.270 nan 0.000 0.662 348 I N -1.289 119.005 120.570 -0.460 0.000 2.846 348 I HA 0.624 4.795 4.170 0.000 0.000 0.307 348 I C -2.671 172.832 176.117 -1.022 0.000 1.053 348 I CA -2.980 57.866 61.300 -0.758 0.000 1.050 348 I CB 2.227 39.989 38.000 -0.398 0.000 1.239 348 I HN -0.271 nan 8.210 nan 0.000 0.439 349 P HA 0.183 nan 4.420 nan 0.000 0.265 349 P C -0.549 176.597 177.300 -0.256 0.000 1.193 349 P CA 0.095 62.846 63.100 -0.583 0.000 0.765 349 P CB 0.453 31.963 31.700 -0.316 0.000 0.823 350 L N 2.470 123.630 121.223 -0.106 0.000 2.456 350 L HA 0.265 4.605 4.340 0.000 0.000 0.272 350 L C 1.351 178.191 176.870 -0.050 0.000 1.189 350 L CA 0.447 55.245 54.840 -0.071 0.000 0.846 350 L CB 0.146 42.182 42.059 -0.038 0.000 1.111 350 L HN 0.485 nan 8.230 nan 0.000 0.475 351 T N -2.441 112.087 114.554 -0.043 0.000 2.907 351 T HA 0.277 4.627 4.350 0.000 0.000 0.290 351 T C 0.629 175.326 174.700 -0.004 0.000 1.066 351 T CA -0.891 61.192 62.100 -0.029 0.000 1.012 351 T CB 1.677 70.517 68.868 -0.046 0.000 1.184 351 T HN 0.486 nan 8.240 nan 0.000 0.522 352 E N 0.595 120.793 120.200 -0.005 0.000 2.333 352 E HA -0.078 4.272 4.350 0.000 0.000 0.198 352 E C 1.265 177.849 176.600 -0.026 0.000 1.007 352 E CA 0.614 57.026 56.400 0.020 0.000 0.845 352 E CB -0.162 29.539 29.700 0.003 0.000 0.766 352 E HN 0.498 nan 8.360 nan 0.000 0.507 353 N N 0.148 118.792 118.700 -0.094 0.000 2.494 353 N HA 0.025 4.765 4.740 0.000 0.000 0.182 353 N C 1.651 177.123 175.510 -0.064 0.000 1.076 353 N CA 0.433 53.355 53.050 -0.213 0.000 0.908 353 N CB 0.342 38.733 38.487 -0.162 0.000 0.967 353 N HN 0.286 nan 8.380 nan 0.000 0.449 354 I N -0.656 119.958 120.570 0.074 0.000 3.194 354 I HA 0.206 4.376 4.170 0.000 0.000 0.271 354 I C 0.417 176.654 176.117 0.200 0.000 1.150 354 I CA 0.085 61.464 61.300 0.131 0.000 1.440 354 I CB 0.335 38.347 38.000 0.019 0.000 1.276 354 I HN -0.104 nan 8.210 nan 0.000 0.457 355 A N 0.048 122.951 122.820 0.139 0.000 2.488 355 A HA 0.730 5.051 4.320 0.000 0.000 0.298 355 A C -0.822 176.801 177.584 0.064 0.000 1.044 355 A CA -0.318 51.740 52.037 0.035 0.000 0.693 355 A CB 1.753 20.709 19.000 -0.074 0.000 1.272 355 A HN -0.002 nan 8.150 nan 0.000 0.402 356 S N 1.551 117.263 115.700 0.020 0.000 2.575 356 S HA 0.560 5.030 4.470 0.000 0.000 0.278 356 S C -0.130 174.458 174.600 -0.021 0.000 1.139 356 S CA -0.548 57.681 58.200 0.050 0.000 0.954 356 S CB 0.921 64.225 63.200 0.173 0.000 1.054 356 S HN 0.665 nan 8.310 nan 0.000 0.483 357 L N 4.381 125.603 121.223 -0.002 0.000 2.585 357 L HA 0.311 4.651 4.340 0.000 0.000 0.226 357 L C 1.799 178.696 176.870 0.046 0.000 1.113 357 L CA 0.164 55.010 54.840 0.010 0.000 0.876 357 L CB 0.005 42.091 42.059 0.045 0.000 1.072 357 L HN 0.620 nan 8.230 nan 0.000 0.468 358 K N 0.032 120.462 120.400 0.051 0.000 2.284 358 K HA 0.181 4.501 4.320 0.000 0.000 0.198 358 K C 2.172 178.808 176.600 0.061 0.000 1.048 358 K CA 0.772 57.093 56.287 0.057 0.000 0.987 358 K CB 0.112 32.644 32.500 0.053 0.000 0.800 358 K HN 0.147 nan 8.250 nan 0.000 0.486 359 A N 2.372 125.235 122.820 0.071 0.000 1.908 359 A HA -0.148 4.172 4.320 0.000 0.000 0.218 359 A C 1.218 178.839 177.584 0.062 0.000 1.181 359 A CA 1.301 53.388 52.037 0.083 0.000 0.627 359 A CB -0.114 18.963 19.000 0.128 0.000 0.818 359 A HN 0.190 nan 8.150 nan 0.000 0.445 360 K N -0.166 120.265 120.400 0.051 0.000 2.656 360 K HA 0.323 4.644 4.320 0.000 0.000 0.241 360 K C -1.043 175.602 176.600 0.075 0.000 0.967 360 K CA -0.705 55.619 56.287 0.060 0.000 0.946 360 K CB 0.877 33.413 32.500 0.059 0.000 1.164 360 K HN 0.033 nan 8.250 nan 0.000 0.459 361 K N 2.076 122.522 120.400 0.077 0.000 2.511 361 K HA 0.073 4.393 4.320 0.000 0.000 0.280 361 K C 0.841 177.508 176.600 0.110 0.000 1.008 361 K CA 2.040 58.380 56.287 0.088 0.000 1.050 361 K CB 0.241 32.787 32.500 0.076 0.000 0.889 361 K HN 0.796 nan 8.250 nan 0.000 0.484 362 G N 2.684 111.568 108.800 0.141 0.000 2.157 362 G HA2 -0.274 3.687 3.960 0.000 0.000 0.248 362 G HA3 -0.274 3.687 3.960 0.000 0.000 0.248 362 G C -0.218 174.823 174.900 0.235 0.000 0.979 362 G CA 0.237 45.444 45.100 0.178 0.000 0.650 362 G HN 0.705 nan 8.290 nan 0.000 0.529 363 N N -0.888 117.931 118.700 0.198 0.000 2.284 363 N HA 0.573 5.314 4.740 0.000 0.000 0.289 363 N C -1.413 174.098 175.510 0.000 0.000 1.179 363 N CA -0.885 52.275 53.050 0.183 0.000 0.774 363 N CB 2.147 40.724 38.487 0.150 0.000 1.548 363 N HN 0.137 nan 8.380 nan 0.000 0.473 364 L N 1.907 122.975 121.223 -0.258 0.000 2.264 364 L HA 0.379 4.720 4.340 0.000 0.000 0.289 364 L C -0.017 176.750 176.870 -0.172 0.000 1.044 364 L CA -0.236 54.333 54.840 -0.452 0.000 0.807 364 L CB 0.460 41.828 42.059 -1.153 0.000 1.192 364 L HN 0.490 nan 8.230 nan 0.000 0.425 365 R N 5.514 125.902 120.500 -0.186 0.000 2.229 365 R HA 0.563 4.903 4.340 0.000 0.000 0.328 365 R C -1.529 174.558 176.300 -0.356 0.000 1.009 365 R CA -0.467 55.470 56.100 -0.272 0.000 0.864 365 R CB 0.567 30.636 30.300 -0.385 0.000 1.085 365 R HN 0.759 nan 8.270 nan 0.000 0.453 366 L N 5.943 127.013 121.223 -0.255 0.000 2.305 366 L HA 0.375 4.715 4.340 0.000 0.000 0.284 366 L C -1.010 175.716 176.870 -0.240 0.000 1.013 366 L CA -0.956 53.777 54.840 -0.179 0.000 0.819 366 L CB 1.278 43.330 42.059 -0.011 0.000 1.227 366 L HN 0.656 nan 8.230 nan 0.000 0.417 367 Y N 1.402 121.699 120.300 -0.005 0.000 2.383 367 Y HA 0.312 4.862 4.550 0.000 0.000 0.344 367 Y C 1.277 177.175 175.900 -0.004 0.000 0.986 367 Y CA -0.498 57.603 58.100 0.003 0.000 1.175 367 Y CB 1.082 39.537 38.460 -0.009 0.000 1.152 367 Y HN 0.651 nan 8.280 nan 0.000 0.511 368 G N 4.571 113.450 108.800 0.132 0.000 2.178 368 G HA2 0.112 4.073 3.960 0.000 0.000 0.244 368 G HA3 0.112 4.073 3.960 0.000 0.000 0.244 368 G C 0.200 175.134 174.900 0.056 0.000 1.213 368 G CA -0.330 44.812 45.100 0.071 0.000 0.912 368 G HN 0.475 nan 8.290 nan 0.000 0.474 369 K N 1.726 122.138 120.400 0.021 0.000 2.041 369 K HA 0.316 4.637 4.320 0.000 0.000 0.277 369 K C 0.651 177.250 176.600 -0.003 0.000 0.965 369 K CA -0.602 55.691 56.287 0.011 0.000 1.138 369 K CB 0.182 32.687 32.500 0.008 0.000 3.194 369 K HN 0.642 nan 8.250 nan 0.000 1.085 370 E N 1.273 121.471 120.200 -0.003 0.000 2.351 370 E HA 0.142 4.493 4.350 0.000 0.000 0.255 370 E C 0.043 176.627 176.600 -0.025 0.000 1.188 370 E CA -0.365 56.035 56.400 0.000 0.000 0.940 370 E CB 0.639 30.356 29.700 0.028 0.000 1.094 370 E HN 0.494 nan 8.360 nan 0.000 0.474 371 S N 0.024 115.715 115.700 -0.015 0.000 2.617 371 S HA 0.059 4.529 4.470 0.000 0.000 0.259 371 S C 1.091 175.629 174.600 -0.103 0.000 1.301 371 S CA -0.500 57.667 58.200 -0.054 0.000 0.984 371 S CB 0.310 63.511 63.200 0.002 0.000 0.954 371 S HN 0.514 nan 8.310 nan 0.000 0.572 372 L N 0.749 121.823 121.223 -0.248 0.000 2.450 372 L HA -0.042 4.298 4.340 0.000 0.000 0.224 372 L C 2.558 179.414 176.870 -0.024 0.000 1.149 372 L CA 1.335 55.938 54.840 -0.394 0.000 0.816 372 L CB -0.900 40.477 42.059 -1.137 0.000 0.932 372 L HN 1.026 nan 8.230 nan 0.000 0.449 373 T N -5.434 109.215 114.554 0.159 0.000 3.107 373 T HA 0.032 4.382 4.350 0.000 0.000 0.249 373 T C 0.908 175.762 174.700 0.257 0.000 1.096 373 T CA -0.099 62.215 62.100 0.358 0.000 1.012 373 T CB 0.130 69.284 68.868 0.477 0.000 0.977 373 T HN 0.097 nan 8.240 nan 0.000 0.527 374 S N 2.204 118.005 115.700 0.170 0.000 2.545 374 S HA 0.334 4.805 4.470 0.000 0.000 0.275 374 S C 1.225 175.909 174.600 0.141 0.000 1.299 374 S CA -0.279 58.028 58.200 0.179 0.000 1.048 374 S CB 0.780 64.070 63.200 0.150 0.000 0.938 374 S HN 0.542 nan 8.310 nan 0.000 0.496 375 T N 2.759 117.402 114.554 0.148 0.000 3.206 375 T HA 0.308 4.658 4.350 0.000 0.000 0.253 375 T C 0.614 175.111 174.700 -0.339 0.000 1.042 375 T CA -0.076 61.973 62.100 -0.084 0.000 0.931 375 T CB -0.410 68.370 68.868 -0.146 0.000 1.029 375 T HN 0.515 nan 8.240 nan 0.000 0.564 376 F N 1.734 121.667 119.950 -0.028 0.000 2.376 376 F HA 0.383 4.910 4.527 0.000 0.000 0.234 376 F C 0.976 176.733 175.800 -0.072 0.000 1.010 376 F CA -0.290 57.682 58.000 -0.047 0.000 1.100 376 F CB -0.056 38.924 39.000 -0.033 0.000 1.360 376 F HN -0.053 nan 8.300 nan 0.000 0.649 377 T N 2.169 116.819 114.554 0.160 0.000 2.977 377 T HA 0.353 4.704 4.350 0.000 0.000 0.346 377 T C -0.772 173.935 174.700 0.012 0.000 1.140 377 T CA -0.516 61.608 62.100 0.040 0.000 1.040 377 T CB 0.674 69.565 68.868 0.038 0.000 1.046 377 T HN 0.069 nan 8.240 nan 0.000 0.494 378 Q N 1.618 121.406 119.800 -0.020 0.000 2.282 378 Q HA 0.636 4.976 4.340 0.000 0.000 0.260 378 Q C -0.332 175.663 176.000 -0.008 0.000 0.964 378 Q CA -0.888 54.904 55.803 -0.018 0.000 0.880 378 Q CB 2.100 30.830 28.738 -0.013 0.000 1.286 378 Q HN 0.712 nan 8.270 nan 0.000 0.445 379 A N 3.534 126.349 122.820 -0.008 0.000 2.807 379 A HA 0.390 4.710 4.320 0.000 0.000 0.307 379 A C -1.126 176.469 177.584 0.019 0.000 1.532 379 A CA 0.081 52.113 52.037 -0.009 0.000 1.215 379 A CB -0.515 18.484 19.000 -0.003 0.000 1.127 379 A HN 0.502 nan 8.150 nan 0.000 0.543 380 F N 3.422 123.247 119.950 -0.208 0.000 2.651 380 F HA 0.561 5.088 4.527 0.000 0.000 0.329 380 F C -1.106 174.562 175.800 -0.221 0.000 1.186 380 F CA -2.111 55.740 58.000 -0.247 0.000 1.046 380 F CB 1.269 40.098 39.000 -0.285 0.000 1.296 380 F HN 0.527 nan 8.300 nan 0.000 0.497 381 I N 3.087 123.489 120.570 -0.280 0.000 2.689 381 I HA 1.053 5.223 4.170 0.000 0.000 0.299 381 I C -1.091 174.745 176.117 -0.469 0.000 1.059 381 I CA -0.765 60.264 61.300 -0.451 0.000 1.055 381 I CB 2.012 39.698 38.000 -0.523 0.000 1.243 381 I HN 0.792 nan 8.210 nan 0.000 0.425 382 A N 4.015 126.659 122.820 -0.293 0.000 2.610 382 A HA 0.920 5.241 4.320 0.000 0.000 0.291 382 A C -1.175 176.491 177.584 0.137 0.000 1.086 382 A CA -0.972 51.007 52.037 -0.097 0.000 0.677 382 A CB 1.876 20.723 19.000 -0.256 0.000 1.278 382 A HN 0.972 nan 8.150 nan 0.000 0.414 383 R N 0.062 120.617 120.500 0.092 0.000 2.837 383 R HA 0.793 5.134 4.340 0.000 0.000 0.271 383 R C -0.810 175.192 176.300 -0.496 0.000 0.993 383 R CA -0.846 55.120 56.100 -0.223 0.000 0.931 383 R CB 0.941 30.931 30.300 -0.516 0.000 1.206 383 R HN 0.615 nan 8.270 nan 0.000 0.474 384 R N 0.796 120.770 120.500 -0.877 0.000 2.543 384 R HA 0.113 4.453 4.340 0.000 0.000 0.277 384 R C -0.563 175.436 176.300 -0.502 0.000 1.074 384 R CA -0.185 55.309 56.100 -1.011 0.000 1.076 384 R CB 0.359 30.174 30.300 -0.808 0.000 0.993 384 R HN 0.474 nan 8.270 nan 0.000 0.459 385 W N 2.329 123.326 121.300 -0.504 0.000 2.322 385 W HA 0.028 4.689 4.660 0.001 0.000 0.328 385 W C 0.738 177.083 176.519 -0.290 0.000 1.395 385 W CA 0.058 57.215 57.345 -0.314 0.000 1.267 385 W CB 0.107 29.608 29.460 0.069 0.000 1.259 385 W HN 0.576 nan 8.180 nan 0.000 0.560 386 Q N 1.491 121.256 119.800 -0.059 0.000 2.118 386 Q HA 0.171 4.511 4.340 0.000 0.000 0.219 386 Q C 0.117 176.105 176.000 -0.018 0.000 0.794 386 Q CA -0.031 55.738 55.803 -0.056 0.000 1.035 386 Q CB 1.187 29.856 28.738 -0.114 0.000 1.177 386 Q HN 0.354 nan 8.270 nan 0.000 0.478 387 S N -1.328 114.404 115.700 0.053 0.000 2.570 387 S HA 0.388 4.858 4.470 0.000 0.000 0.270 387 S C -0.675 174.033 174.600 0.180 0.000 1.149 387 S CA -0.555 57.658 58.200 0.021 0.000 0.837 387 S CB 0.541 63.795 63.200 0.091 0.000 1.124 387 S HN 0.108 nan 8.310 nan 0.000 0.465 388 F N 1.839 121.938 119.950 0.248 0.000 2.661 388 F HA 0.397 4.924 4.527 0.000 0.000 0.298 388 F C 1.186 177.038 175.800 0.088 0.000 1.137 388 F CA 0.532 58.663 58.000 0.219 0.000 1.454 388 F CB 0.066 39.164 39.000 0.163 0.000 1.103 388 F HN 0.318 nan 8.300 nan 0.000 0.577 389 K N 0.616 121.153 120.400 0.228 0.000 2.545 389 K HA 0.491 4.812 4.320 0.000 0.000 0.252 389 K C -1.168 175.461 176.600 0.049 0.000 0.948 389 K CA -0.507 55.800 56.287 0.032 0.000 0.827 389 K CB 2.283 34.808 32.500 0.042 0.000 1.128 389 K HN -0.014 nan 8.250 nan 0.000 0.429 390 F N -1.256 118.558 119.950 -0.227 0.000 2.770 390 F HA 0.479 5.006 4.527 0.000 0.000 0.313 390 F C -1.792 173.816 175.800 -0.319 0.000 1.154 390 F CA -1.201 56.598 58.000 -0.334 0.000 0.923 390 F CB 1.157 39.846 39.000 -0.518 0.000 1.301 390 F HN 0.155 nan 8.300 nan 0.000 0.449 391 D N 1.345 121.696 120.400 -0.081 0.000 2.350 391 D HA 0.723 5.364 4.640 0.000 0.000 0.245 391 D C -1.001 175.332 176.300 0.055 0.000 1.036 391 D CA -0.222 53.709 54.000 -0.116 0.000 0.848 391 D CB 2.027 42.727 40.800 -0.167 0.000 1.307 391 D HN 0.978 nan 8.370 nan 0.000 0.469 392 A N 0.937 123.801 122.820 0.073 0.000 2.414 392 A HA 0.796 5.116 4.320 0.000 0.000 0.306 392 A C -0.626 176.938 177.584 -0.033 0.000 1.054 392 A CA -0.562 51.500 52.037 0.042 0.000 0.724 392 A CB 1.401 20.561 19.000 0.266 0.000 1.267 392 A HN 0.554 nan 8.150 nan 0.000 0.418 393 S N 0.117 115.737 115.700 -0.134 0.000 2.588 393 S HA 0.902 5.373 4.470 0.000 0.000 0.269 393 S C -0.572 174.093 174.600 0.109 0.000 1.157 393 S CA -0.089 58.172 58.200 0.100 0.000 0.824 393 S CB 1.684 65.017 63.200 0.223 0.000 1.126 393 S HN 1.737 nan 8.310 nan 0.000 0.464 394 T N 0.068 114.740 114.554 0.196 0.000 2.762 394 T HA 0.807 5.157 4.350 0.000 0.000 0.301 394 T C -1.736 172.799 174.700 -0.275 0.000 1.299 394 T CA 0.072 62.111 62.100 -0.102 0.000 1.005 394 T CB 1.340 70.396 68.868 0.313 0.000 1.377 394 T HN 1.839 nan 8.240 nan 0.000 0.504 395 S N 0.556 115.957 115.700 -0.500 0.000 2.546 395 S HA 0.815 5.285 4.470 0.000 0.000 0.274 395 S C -1.465 173.121 174.600 -0.022 0.000 1.121 395 S CA -0.690 57.348 58.200 -0.270 0.000 0.887 395 S CB 1.602 64.402 63.200 -0.668 0.000 1.094 395 S HN 0.941 nan 8.310 nan 0.000 0.474 396 V N 1.634 121.523 119.914 -0.041 0.000 2.760 396 V HA 0.801 4.921 4.120 0.000 0.000 0.309 396 V C -0.636 175.269 176.094 -0.316 0.000 1.077 396 V CA -0.272 61.833 62.300 -0.327 0.000 0.910 396 V CB 2.117 33.568 31.823 -0.619 0.000 1.008 396 V HN 1.179 nan 8.190 nan 0.000 0.424 397 S N 6.511 121.885 115.700 -0.545 0.000 2.442 397 S HA 0.819 5.290 4.470 0.000 0.000 0.297 397 S C -1.320 173.145 174.600 -0.225 0.000 1.131 397 S CA -0.346 57.511 58.200 -0.571 0.000 1.092 397 S CB 0.725 63.322 63.200 -1.006 0.000 0.998 397 S HN 0.822 nan 8.310 nan 0.000 0.478 398 F N 3.134 122.894 119.950 -0.316 0.000 2.622 398 F HA 0.469 4.996 4.527 0.000 0.000 0.318 398 F C -0.778 174.930 175.800 -0.152 0.000 1.135 398 F CA -0.695 57.170 58.000 -0.225 0.000 1.015 398 F CB 1.801 40.680 39.000 -0.201 0.000 1.275 398 F HN 0.436 nan 8.300 nan 0.000 0.457 399 S N 6.521 121.863 115.700 -0.597 0.000 2.078 399 S HA 0.323 4.794 4.470 0.000 0.000 0.168 399 S C -2.782 171.429 174.600 -0.649 0.000 1.542 399 S CA -1.006 56.910 58.200 -0.474 0.000 1.223 399 S CB 0.339 63.364 63.200 -0.291 0.000 1.152 399 S HN 0.362 nan 8.310 nan 0.000 0.452 400 P HA 0.278 nan 4.420 nan 0.000 0.275 400 P C -0.540 176.466 177.300 -0.491 0.000 1.228 400 P CA -0.092 62.613 63.100 -0.658 0.000 0.786 400 P CB 0.867 32.325 31.700 -0.403 0.000 0.927 401 D N -0.433 119.556 120.400 -0.684 0.000 2.563 401 D HA 0.152 4.792 4.640 0.000 0.000 0.237 401 D C -0.175 175.098 176.300 -1.713 0.000 1.282 401 D CA -0.333 52.940 54.000 -1.211 0.000 0.816 401 D CB 0.038 40.386 40.800 -0.753 0.000 1.066 401 D HN 0.346 nan 8.370 nan 0.000 0.501 402 T N -1.143 112.786 114.554 -1.042 0.000 2.840 402 T HA 0.345 4.695 4.350 0.000 0.000 0.317 402 T C -0.195 174.416 174.700 -0.149 0.000 1.401 402 T CA -0.824 60.798 62.100 -0.795 0.000 1.028 402 T CB 0.243 68.644 68.868 -0.779 0.000 1.317 402 T HN -0.089 nan 8.240 nan 0.000 0.495 403 F N 1.201 121.348 119.950 0.328 0.000 2.641 403 F HA 0.201 4.728 4.527 0.000 0.000 0.298 403 F C 2.005 177.882 175.800 0.128 0.000 1.146 403 F CA 0.322 58.467 58.000 0.242 0.000 1.464 403 F CB -0.805 38.320 39.000 0.209 0.000 1.101 403 F HN 0.548 nan 8.300 nan 0.000 0.585 404 Q N 0.446 120.185 119.800 -0.101 0.000 2.515 404 Q HA 0.029 4.369 4.340 0.000 0.000 0.212 404 Q C -0.022 175.998 176.000 0.034 0.000 0.970 404 Q CA 0.581 56.379 55.803 -0.008 0.000 0.941 404 Q CB -0.039 28.623 28.738 -0.127 0.000 0.998 404 Q HN 0.604 nan 8.270 nan 0.000 0.518 405 Q N -0.441 119.399 119.800 0.066 0.000 2.330 405 Q HA 0.679 5.019 4.340 0.000 0.000 0.269 405 Q C -1.428 174.781 176.000 0.349 0.000 1.022 405 Q CA -0.554 55.360 55.803 0.184 0.000 0.796 405 Q CB 2.415 31.181 28.738 0.046 0.000 1.271 405 Q HN 0.093 nan 8.270 nan 0.000 0.450 406 A N 1.375 124.419 122.820 0.373 0.000 2.566 406 A HA 0.901 5.221 4.320 0.000 0.000 0.297 406 A C -1.770 175.747 177.584 -0.112 0.000 1.059 406 A CA -0.382 51.812 52.037 0.262 0.000 0.691 406 A CB 1.649 20.731 19.000 0.137 0.000 1.282 406 A HN 0.684 nan 8.150 nan 0.000 0.401 407 A N 0.599 123.248 122.820 -0.285 0.000 2.486 407 A HA 1.017 5.338 4.320 0.000 0.000 0.300 407 A C 0.088 177.614 177.584 -0.097 0.000 1.048 407 A CA 0.131 51.913 52.037 -0.426 0.000 0.696 407 A CB 1.496 19.837 19.000 -1.099 0.000 1.278 407 A HN 2.678 nan 8.150 nan 0.000 0.405 408 G N -0.574 108.261 108.800 0.057 0.000 2.435 408 G HA2 0.563 4.523 3.960 0.000 0.000 0.228 408 G HA3 0.563 4.523 3.960 0.000 0.000 0.228 408 G C -2.118 172.898 174.900 0.193 0.000 1.198 408 G CA 0.017 45.211 45.100 0.156 0.000 0.948 408 G HN 1.650 nan 8.290 nan 0.000 0.487 409 L N 0.713 122.038 121.223 0.171 0.000 2.346 409 L HA 0.883 5.223 4.340 0.000 0.000 0.276 409 L C -0.506 176.490 176.870 0.211 0.000 1.006 409 L CA -0.147 54.849 54.840 0.261 0.000 0.817 409 L CB 2.124 44.387 42.059 0.341 0.000 1.272 409 L HN 0.636 nan 8.230 nan 0.000 0.421 410 T N 3.527 118.276 114.554 0.326 0.000 2.916 410 T HA 0.419 4.770 4.350 0.000 0.000 0.298 410 T C -1.161 173.871 174.700 0.553 0.000 1.031 410 T CA -0.336 61.960 62.100 0.326 0.000 0.993 410 T CB 1.050 69.947 68.868 0.048 0.000 1.045 410 T HN 0.633 nan 8.240 nan 0.000 0.454 411 C N 3.544 123.208 119.300 0.605 0.000 2.295 411 C HA 0.722 5.182 4.460 0.000 0.000 0.331 411 C C -0.634 174.733 174.990 0.628 0.000 1.280 411 C CA -0.828 58.564 59.018 0.624 0.000 1.746 411 C CB -1.026 26.971 27.740 0.427 0.000 2.328 411 C HN 0.920 nan 8.230 nan 0.000 0.521 412 Y N 2.110 122.705 120.300 0.491 0.000 2.433 412 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 412 Y C -0.382 175.787 175.900 0.448 0.000 1.026 412 Y CA -0.614 57.803 58.100 0.528 0.000 1.037 412 Y CB 0.883 39.738 38.460 0.659 0.000 1.245 412 Y HN 0.716 nan 8.280 nan 0.000 0.443 413 Y N 4.196 124.481 120.300 -0.024 0.000 2.439 413 Y HA 0.274 4.824 4.550 0.000 0.000 0.281 413 Y C 0.001 175.811 175.900 -0.150 0.000 1.145 413 Y CA 1.211 59.307 58.100 -0.006 0.000 1.252 413 Y CB 0.416 38.852 38.460 -0.040 0.000 1.271 413 Y HN 0.754 nan 8.280 nan 0.000 0.516 414 N N -2.452 116.151 118.700 -0.161 0.000 3.316 414 N HA 0.095 4.835 4.740 0.000 0.000 0.300 414 N C 0.318 175.711 175.510 -0.196 0.000 1.567 414 N CA 0.229 53.187 53.050 -0.153 0.000 0.821 414 N CB 0.309 38.893 38.487 0.161 0.000 1.748 414 N HN 0.019 nan 8.380 nan 0.000 0.603 415 T N -3.036 111.609 114.554 0.153 0.000 3.025 415 T HA -0.105 4.245 4.350 0.000 0.000 0.270 415 T C 0.594 175.609 174.700 0.524 0.000 1.126 415 T CA 1.565 63.897 62.100 0.387 0.000 1.105 415 T CB -0.561 68.505 68.868 0.330 0.000 0.884 415 T HN 0.776 nan 8.240 nan 0.000 0.522 416 E N 0.324 120.683 120.200 0.265 0.000 2.624 416 E HA 0.232 4.582 4.350 0.000 0.000 0.210 416 E C -0.426 176.068 176.600 -0.177 0.000 0.997 416 E CA -0.712 55.750 56.400 0.104 0.000 0.999 416 E CB 0.266 30.083 29.700 0.194 0.000 1.040 416 E HN 0.253 nan 8.360 nan 0.000 0.469 417 N N 1.990 120.599 118.700 -0.152 0.000 2.594 417 N HA 0.165 4.905 4.740 0.000 0.000 0.280 417 N C -1.577 173.901 175.510 -0.054 0.000 1.156 417 N CA -0.399 52.540 53.050 -0.185 0.000 0.831 417 N CB 1.064 39.526 38.487 -0.041 0.000 1.379 417 N HN 0.298 nan 8.380 nan 0.000 0.536 418 W N 0.321 121.615 121.300 -0.009 0.000 2.937 418 W HA 0.553 5.213 4.660 0.000 0.000 0.360 418 W C -1.107 175.468 176.519 0.093 0.000 1.215 418 W CA -0.939 56.449 57.345 0.072 0.000 1.183 418 W CB 0.471 30.007 29.460 0.126 0.000 1.458 418 W HN 0.272 nan 8.180 nan 0.000 0.574 419 S N 0.195 116.217 115.700 0.538 0.000 2.607 419 S HA 0.803 5.274 4.470 0.000 0.000 0.273 419 S C -1.252 173.599 174.600 0.418 0.000 1.148 419 S CA -0.591 57.811 58.200 0.337 0.000 0.833 419 S CB 2.667 65.669 63.200 -0.329 0.000 1.130 419 S HN 0.784 nan 8.310 nan 0.000 0.470 420 T N 0.572 115.255 114.554 0.214 0.000 2.942 420 T HA 0.541 4.891 4.350 0.000 0.000 0.327 420 T C -1.792 172.733 174.700 -0.291 0.000 1.360 420 T CA -0.648 61.428 62.100 -0.040 0.000 1.055 420 T CB 1.172 70.064 68.868 0.041 0.000 1.261 420 T HN 0.889 nan 8.240 nan 0.000 0.485 421 I N 3.599 123.831 120.570 -0.565 0.000 2.336 421 I HA 0.570 4.740 4.170 0.000 0.000 0.292 421 I C -0.571 175.510 176.117 -0.059 0.000 0.991 421 I CA -0.383 60.741 61.300 -0.292 0.000 1.227 421 I CB 1.132 38.934 38.000 -0.330 0.000 1.366 421 I HN 0.675 nan 8.210 nan 0.000 0.466 422 Q N 5.343 125.157 119.800 0.025 0.000 2.394 422 Q HA 0.482 4.822 4.340 0.000 0.000 0.273 422 Q C -1.360 174.704 176.000 0.106 0.000 1.089 422 Q CA -0.964 54.878 55.803 0.064 0.000 0.812 422 Q CB 3.149 31.933 28.738 0.077 0.000 1.353 422 Q HN 0.467 nan 8.270 nan 0.000 0.438 423 V N 1.949 121.946 119.914 0.138 0.000 2.385 423 V HA 0.392 4.513 4.120 0.000 0.000 0.269 423 V C 0.171 176.442 176.094 0.295 0.000 1.043 423 V CA 0.260 62.681 62.300 0.201 0.000 0.906 423 V CB 1.059 33.022 31.823 0.234 0.000 0.995 423 V HN 0.863 nan 8.190 nan 0.000 0.467 424 T N 4.075 118.771 114.554 0.237 0.000 2.590 424 T HA 0.609 4.959 4.350 0.000 0.000 0.282 424 T C -2.145 172.721 174.700 0.278 0.000 0.989 424 T CA -0.563 61.703 62.100 0.277 0.000 1.091 424 T CB 1.400 70.419 68.868 0.252 0.000 1.460 424 T HN 0.626 nan 8.240 nan 0.000 0.499 425 W N 1.675 123.014 121.300 0.066 0.000 3.032 425 W HA 0.704 5.364 4.660 0.000 0.000 0.335 425 W C -1.305 175.275 176.519 0.102 0.000 1.154 425 W CA -0.558 56.807 57.345 0.034 0.000 1.204 425 W CB 1.357 30.792 29.460 -0.041 0.000 1.416 425 W HN 0.699 nan 8.180 nan 0.000 0.521 426 N N 2.884 121.184 118.700 -0.667 0.000 2.229 426 N HA 0.139 4.879 4.740 0.000 0.000 0.298 426 N C 0.153 174.870 175.510 -1.320 0.000 1.114 426 N CA -0.260 52.406 53.050 -0.640 0.000 0.776 426 N CB 2.215 40.504 38.487 -0.330 0.000 1.501 426 N HN 0.646 nan 8.380 nan 0.000 0.474 427 E N 0.696 120.433 120.200 -0.771 0.000 2.118 427 E HA -0.133 4.217 4.350 0.000 0.000 0.195 427 E C 0.217 176.582 176.600 -0.391 0.000 0.992 427 E CA 1.725 57.790 56.400 -0.559 0.000 0.804 427 E CB 0.215 29.862 29.700 -0.088 0.000 0.741 427 E HN 0.539 nan 8.360 nan 0.000 0.458 428 D N -0.857 119.354 120.400 -0.314 0.000 2.338 428 D HA 0.062 4.702 4.640 0.000 0.000 0.208 428 D C 1.091 177.271 176.300 -0.200 0.000 0.997 428 D CA 0.596 54.483 54.000 -0.188 0.000 0.880 428 D CB 0.259 40.985 40.800 -0.123 0.000 0.980 428 D HN 0.077 nan 8.370 nan 0.000 0.509 429 K N 0.091 120.324 120.400 -0.279 0.000 2.373 429 K HA 0.336 4.656 4.320 0.000 0.000 0.200 429 K C 1.068 177.512 176.600 -0.259 0.000 1.054 429 K CA 0.310 56.468 56.287 -0.214 0.000 1.065 429 K CB 1.973 34.376 32.500 -0.161 0.000 0.886 429 K HN 0.075 nan 8.250 nan 0.000 0.546 430 G N 2.511 111.027 108.800 -0.474 0.000 2.528 430 G HA2 -0.330 3.631 3.960 0.000 0.000 0.262 430 G HA3 -0.330 3.631 3.960 0.000 0.000 0.262 430 G C -0.706 174.013 174.900 -0.303 0.000 1.200 430 G CA -0.442 44.397 45.100 -0.436 0.000 0.951 430 G HN 0.270 nan 8.290 nan 0.000 0.566 431 R N 0.218 120.708 120.500 -0.017 0.000 2.522 431 R HA 0.410 4.751 4.340 0.000 0.000 0.284 431 R C 0.463 176.752 176.300 -0.019 0.000 1.032 431 R CA 0.651 56.776 56.100 0.042 0.000 1.049 431 R CB 0.650 30.970 30.300 0.033 0.000 0.956 431 R HN 1.249 nan 8.270 nan 0.000 0.422 432 V N 0.449 120.374 119.914 0.017 0.000 3.114 432 V HA 0.559 4.679 4.120 0.000 0.000 0.308 432 V C -0.167 175.951 176.094 0.040 0.000 1.168 432 V CA -1.193 61.109 62.300 0.004 0.000 1.015 432 V CB 2.066 33.876 31.823 -0.022 0.000 1.050 432 V HN 0.561 nan 8.190 nan 0.000 0.433 433 I N 2.329 122.901 120.570 0.004 0.000 2.396 433 I HA 0.621 4.792 4.170 0.000 0.000 0.292 433 I C -0.480 175.654 176.117 0.028 0.000 0.999 433 I CA 0.380 61.680 61.300 -0.000 0.000 1.310 433 I CB 1.408 39.322 38.000 -0.144 0.000 1.404 433 I HN 0.812 nan 8.210 nan 0.000 0.496 434 D N 5.632 126.072 120.400 0.066 0.000 2.570 434 D HA 0.527 5.167 4.640 0.000 0.000 0.244 434 D C -1.278 175.087 176.300 0.108 0.000 1.178 434 D CA -0.369 53.683 54.000 0.087 0.000 0.881 434 D CB 2.303 43.161 40.800 0.097 0.000 1.453 434 D HN 0.064 nan 8.370 nan 0.000 0.447 435 I N 1.684 122.340 120.570 0.144 0.000 2.474 435 I HA 0.461 4.631 4.170 0.000 0.000 0.294 435 I C -0.467 175.787 176.117 0.229 0.000 1.005 435 I CA -0.784 60.633 61.300 0.196 0.000 1.113 435 I CB 1.465 39.638 38.000 0.288 0.000 1.289 435 I HN 0.174 nan 8.210 nan 0.000 0.436 436 V N 5.051 125.130 119.914 0.275 0.000 2.789 436 V HA 0.668 4.788 4.120 0.000 0.000 0.311 436 V C -0.300 176.042 176.094 0.414 0.000 1.073 436 V CA -0.572 61.939 62.300 0.351 0.000 0.921 436 V CB 2.318 34.390 31.823 0.416 0.000 1.009 436 V HN 1.007 nan 8.190 nan 0.000 0.426 437 C N 1.382 120.805 119.300 0.205 0.000 3.241 437 C HA 0.908 5.368 4.460 0.000 0.000 0.312 437 C C -0.576 174.014 174.990 -0.666 0.000 1.350 437 C CA -1.071 57.864 59.018 -0.140 0.000 1.415 437 C CB 0.837 28.668 27.740 0.152 0.000 1.770 437 C HN 1.107 nan 8.230 nan 0.000 0.466 438 C N 2.232 120.852 119.300 -1.134 0.000 2.535 438 C HA 0.785 5.246 4.460 0.000 0.000 0.319 438 C C -1.408 173.181 174.990 -0.668 0.000 1.171 438 C CA 0.195 58.502 59.018 -1.186 0.000 1.394 438 C CB 0.804 27.458 27.740 -1.809 0.000 1.990 438 C HN 1.047 nan 8.230 nan 0.000 0.466 439 D N 4.656 124.819 120.400 -0.395 0.000 2.440 439 D HA 0.275 4.915 4.640 0.000 0.000 0.252 439 D C 0.048 176.315 176.300 -0.056 0.000 1.180 439 D CA 0.107 54.046 54.000 -0.102 0.000 0.894 439 D CB 0.267 41.086 40.800 0.032 0.000 1.111 439 D HN 0.629 nan 8.370 nan 0.000 0.544 440 N N 3.769 122.441 118.700 -0.046 0.000 2.699 440 N HA -0.285 4.455 4.740 0.000 0.000 0.256 440 N C 0.098 175.632 175.510 0.040 0.000 0.993 440 N CA 0.770 53.797 53.050 -0.038 0.000 0.759 440 N CB -1.027 37.406 38.487 -0.090 0.000 0.906 440 N HN 0.638 nan 8.380 nan 0.000 0.541 441 F N -2.193 117.566 119.950 -0.319 0.000 2.656 441 F HA -0.301 4.226 4.527 0.000 0.000 0.381 441 F C 0.413 175.988 175.800 -0.375 0.000 0.603 441 F CA 1.220 58.992 58.000 -0.379 0.000 1.335 441 F CB -1.544 37.400 39.000 -0.094 0.000 1.836 441 F HN 0.565 nan 8.300 nan 0.000 0.290 442 H N 1.304 120.126 119.070 -0.414 0.000 2.640 442 H HA 0.536 5.092 4.556 0.000 0.000 0.297 442 H C -0.425 174.638 175.328 -0.442 0.000 1.073 442 H CA -0.344 55.519 56.048 -0.309 0.000 1.305 442 H CB 0.070 29.753 29.762 -0.131 0.000 1.404 442 H HN 0.014 nan 8.280 nan 0.000 0.459 443 F N 3.295 122.844 119.950 -0.669 0.000 2.379 443 F HA 0.314 4.842 4.527 0.000 0.000 0.332 443 F C 0.375 175.846 175.800 -0.548 0.000 1.096 443 F CA -0.237 57.454 58.000 -0.516 0.000 1.105 443 F CB 1.231 40.027 39.000 -0.339 0.000 1.189 443 F HN 0.601 nan 8.300 nan 0.000 0.515 444 D N 1.521 121.853 120.400 -0.113 0.000 2.661 444 D HA 0.484 5.125 4.640 0.000 0.000 0.228 444 D C -1.292 175.050 176.300 0.070 0.000 1.210 444 D CA -0.538 53.434 54.000 -0.047 0.000 0.826 444 D CB 1.656 42.444 40.800 -0.019 0.000 1.542 444 D HN 0.435 nan 8.370 nan 0.000 0.447 445 M N 3.580 123.222 119.600 0.070 0.000 1.998 445 M HA 0.270 4.751 4.480 0.000 0.000 0.289 445 M C -1.873 174.476 176.300 0.083 0.000 0.886 445 M CA -1.527 53.834 55.300 0.102 0.000 0.853 445 M CB 2.229 34.879 32.600 0.084 0.000 1.462 445 M HN 0.202 nan 8.290 nan 0.000 0.375 446 P HA -0.088 nan 4.420 nan 0.000 0.221 446 P C 1.093 178.424 177.300 0.052 0.000 1.150 446 P CA 1.119 64.255 63.100 0.060 0.000 0.800 446 P CB 0.252 31.976 31.700 0.041 0.000 0.787 447 L N -1.323 119.943 121.223 0.072 0.000 2.291 447 L HA -0.099 4.241 4.340 0.000 0.000 0.214 447 L C 1.575 178.469 176.870 0.040 0.000 1.120 447 L CA 0.865 55.740 54.840 0.060 0.000 0.799 447 L CB -0.897 41.207 42.059 0.075 0.000 0.925 447 L HN -0.003 nan 8.230 nan 0.000 0.446 448 K N -0.195 120.226 120.400 0.036 0.000 1.699 448 K HA -0.367 3.954 4.320 0.000 0.000 0.127 448 K C 1.442 178.047 176.600 0.010 0.000 1.157 448 K CA 2.047 58.344 56.287 0.018 0.000 0.341 448 K CB -1.431 31.076 32.500 0.012 0.000 0.645 448 K HN 0.355 nan 8.250 nan 0.000 0.848 449 S N 1.110 116.811 115.700 0.002 0.000 2.562 449 S HA 0.040 4.511 4.470 0.000 0.000 0.221 449 S C 0.701 175.301 174.600 -0.000 0.000 0.975 449 S CA 0.492 58.688 58.200 -0.007 0.000 0.918 449 S CB -0.033 63.159 63.200 -0.014 0.000 0.772 449 S HN 0.361 nan 8.310 nan 0.000 0.531 450 N N 3.271 121.979 118.700 0.014 0.000 2.623 450 N HA 0.158 4.898 4.740 0.000 0.000 0.263 450 N C 0.334 175.863 175.510 0.032 0.000 1.218 450 N CA 0.080 53.144 53.050 0.024 0.000 0.949 450 N CB 0.477 38.983 38.487 0.031 0.000 1.270 450 N HN 0.594 nan 8.380 nan 0.000 0.507 451 V N -1.401 118.525 119.914 0.019 0.000 3.096 451 V HA 0.229 4.349 4.120 0.000 0.000 0.306 451 V C 0.655 176.756 176.094 0.012 0.000 1.088 451 V CA -0.538 61.773 62.300 0.018 0.000 1.129 451 V CB 0.530 32.356 31.823 0.005 0.000 1.014 451 V HN 0.025 nan 8.190 nan 0.000 0.486 452 I N 4.210 124.778 120.570 -0.003 0.000 2.307 452 I HA 0.415 4.586 4.170 0.000 0.000 0.289 452 I C -2.292 173.822 176.117 -0.004 0.000 1.021 452 I CA -1.927 59.367 61.300 -0.011 0.000 1.224 452 I CB 1.339 39.269 38.000 -0.117 0.000 1.376 452 I HN 0.526 nan 8.210 nan 0.000 0.470 453 P HA 0.140 nan 4.420 nan 0.000 0.267 453 P C -0.567 176.729 177.300 -0.007 0.000 1.205 453 P CA 0.148 63.242 63.100 -0.010 0.000 0.765 453 P CB 0.390 32.082 31.700 -0.013 0.000 0.828 454 I N 5.739 126.255 120.570 -0.089 0.000 2.315 454 I HA 0.263 4.434 4.170 0.000 0.000 0.291 454 I C -1.915 174.009 176.117 -0.322 0.000 1.006 454 I CA -2.554 58.569 61.300 -0.295 0.000 1.265 454 I CB 0.950 38.839 38.000 -0.185 0.000 1.387 454 I HN 0.163 nan 8.210 nan 0.000 0.475 455 P HA 0.024 nan 4.420 nan 0.000 0.265 455 P C 0.299 177.469 177.300 -0.217 0.000 1.187 455 P CA -0.092 62.840 63.100 -0.281 0.000 0.766 455 P CB 0.591 32.108 31.700 -0.306 0.000 0.820 456 K N 1.709 122.031 120.400 -0.129 0.000 2.209 456 K HA -0.151 4.170 4.320 0.000 0.000 0.204 456 K C 1.120 177.666 176.600 -0.090 0.000 1.048 456 K CA 1.538 57.769 56.287 -0.093 0.000 0.940 456 K CB -0.139 32.325 32.500 -0.060 0.000 0.729 456 K HN 0.630 nan 8.250 nan 0.000 0.451 457 D N 0.016 120.362 120.400 -0.091 0.000 2.349 457 D HA -0.044 4.597 4.640 0.000 0.000 0.215 457 D C 0.327 176.590 176.300 -0.061 0.000 1.016 457 D CA 0.017 53.980 54.000 -0.062 0.000 0.870 457 D CB -0.079 40.698 40.800 -0.038 0.000 0.917 457 D HN -0.201 nan 8.370 nan 0.000 0.524 458 V N 1.619 121.467 119.914 -0.110 0.000 2.529 458 V HA -0.009 4.111 4.120 0.000 0.000 0.292 458 V C 1.566 177.628 176.094 -0.054 0.000 1.028 458 V CA 0.162 62.417 62.300 -0.075 0.000 1.074 458 V CB 1.149 32.869 31.823 -0.170 0.000 0.958 458 V HN 0.164 nan 8.190 nan 0.000 0.481 459 E N 3.677 123.877 120.200 -0.001 0.000 2.079 459 E HA 0.028 4.379 4.350 0.000 0.000 0.191 459 E C -0.351 176.116 176.600 -0.221 0.000 0.961 459 E CA 0.287 56.631 56.400 -0.093 0.000 0.823 459 E CB 0.296 29.995 29.700 -0.001 0.000 0.789 459 E HN 0.685 nan 8.360 nan 0.000 0.459 460 Y N 0.477 120.786 120.300 0.016 0.000 2.331 460 Y HA 0.317 4.868 4.550 0.000 0.000 0.338 460 Y C -0.574 175.332 175.900 0.011 0.000 0.976 460 Y CA -0.827 57.248 58.100 -0.042 0.000 1.137 460 Y CB 1.102 39.502 38.460 -0.100 0.000 1.172 460 Y HN 0.007 nan 8.280 nan 0.000 0.478 461 I N 4.187 124.834 120.570 0.128 0.000 2.315 461 I HA 0.165 4.336 4.170 0.000 0.000 0.291 461 I C 0.066 176.285 176.117 0.171 0.000 1.006 461 I CA -0.476 60.979 61.300 0.259 0.000 1.265 461 I CB 0.278 38.443 38.000 0.275 0.000 1.387 461 I HN 0.497 nan 8.210 nan 0.000 0.475 462 H N 6.910 126.110 119.070 0.216 0.000 2.548 462 H HA 0.589 5.146 4.556 0.000 0.000 0.331 462 H C -0.610 174.957 175.328 0.398 0.000 1.093 462 H CA -0.492 55.702 56.048 0.242 0.000 1.367 462 H CB 1.372 31.169 29.762 0.059 0.000 1.455 462 H HN 0.366 nan 8.280 nan 0.000 0.519 463 L N 2.435 124.035 121.223 0.629 0.000 2.401 463 L HA 0.475 4.815 4.340 0.000 0.000 0.266 463 L C -0.283 176.931 176.870 0.572 0.000 0.991 463 L CA -0.649 54.555 54.840 0.606 0.000 0.818 463 L CB 2.556 44.859 42.059 0.407 0.000 1.321 463 L HN 0.450 nan 8.230 nan 0.000 0.413 464 K N 1.444 122.119 120.400 0.458 0.000 2.502 464 K HA 0.722 5.042 4.320 0.000 0.000 0.257 464 K C -2.058 174.689 176.600 0.245 0.000 0.938 464 K CA -0.585 55.798 56.287 0.161 0.000 0.819 464 K CB 3.181 35.448 32.500 -0.389 0.000 1.333 464 K HN 0.338 nan 8.250 nan 0.000 0.434 465 V N 2.700 122.699 119.914 0.142 0.000 2.555 465 V HA 0.443 4.564 4.120 0.000 0.000 0.302 465 V C -1.382 174.600 176.094 -0.187 0.000 1.038 465 V CA -0.408 61.887 62.300 -0.008 0.000 0.887 465 V CB 1.810 33.606 31.823 -0.045 0.000 0.991 465 V HN 0.869 nan 8.190 nan 0.000 0.434 466 E N 4.693 124.757 120.200 -0.227 0.000 2.102 466 E HA 0.439 4.789 4.350 0.000 0.000 0.263 466 E C -1.216 175.174 176.600 -0.350 0.000 0.894 466 E CA -0.458 55.767 56.400 -0.291 0.000 0.746 466 E CB 2.071 31.649 29.700 -0.203 0.000 1.129 466 E HN 0.538 nan 8.360 nan 0.000 0.416 467 V N 4.457 123.974 119.914 -0.661 0.000 2.406 467 V HA 0.302 4.422 4.120 0.000 0.000 0.272 467 V C 0.296 176.143 176.094 -0.412 0.000 1.043 467 V CA -0.523 61.354 62.300 -0.705 0.000 0.915 467 V CB 0.929 31.779 31.823 -1.622 0.000 0.988 467 V HN 0.568 nan 8.190 nan 0.000 0.466 468 R N 4.132 124.528 120.500 -0.172 0.000 2.681 468 R HA 0.482 4.822 4.340 0.000 0.000 0.277 468 R C 0.237 176.533 176.300 -0.007 0.000 1.563 468 R CA -0.267 55.783 56.100 -0.083 0.000 1.673 468 R CB 0.766 31.021 30.300 -0.075 0.000 1.258 468 R HN 0.628 nan 8.270 nan 0.000 0.650 469 V N 0.530 120.473 119.914 0.047 0.000 0.683 469 V HA -0.487 3.633 4.120 0.000 0.000 0.092 469 V C 2.136 178.275 176.094 0.075 0.000 0.896 469 V CA 2.321 64.661 62.300 0.066 0.000 3.121 469 V CB -0.860 30.957 31.823 -0.010 0.000 0.258 469 V HN 0.584 nan 8.190 nan 0.000 0.207 470 E N 2.432 122.644 120.200 0.019 0.000 2.208 470 E HA -0.016 4.334 4.350 0.000 0.000 0.193 470 E C 0.880 177.513 176.600 0.055 0.000 0.988 470 E CA 1.660 58.072 56.400 0.021 0.000 0.828 470 E CB -0.453 29.233 29.700 -0.024 0.000 0.763 470 E HN 1.098 nan 8.360 nan 0.000 0.478 471 T N -1.364 113.223 114.554 0.055 0.000 2.901 471 T HA 0.595 4.945 4.350 0.000 0.000 0.293 471 T C -0.677 174.091 174.700 0.114 0.000 1.084 471 T CA -1.007 61.117 62.100 0.040 0.000 1.008 471 T CB 1.667 70.503 68.868 -0.053 0.000 1.170 471 T HN 0.241 nan 8.240 nan 0.000 0.509 472 Y N -1.189 119.116 120.300 0.007 0.000 2.588 472 Y HA 0.822 5.373 4.550 0.000 0.000 0.343 472 Y C -0.941 174.929 175.900 -0.051 0.000 1.065 472 Y CA -1.190 56.856 58.100 -0.089 0.000 1.038 472 Y CB 1.795 40.168 38.460 -0.145 0.000 1.297 472 Y HN 0.994 nan 8.280 nan 0.000 0.467 473 Q N 1.329 121.135 119.800 0.009 0.000 2.391 473 Q HA 0.468 4.809 4.340 0.000 0.000 0.279 473 Q C -2.261 173.718 176.000 -0.035 0.000 1.028 473 Q CA -0.819 54.979 55.803 -0.009 0.000 0.836 473 Q CB 2.475 31.213 28.738 -0.001 0.000 1.414 473 Q HN 0.813 nan 8.270 nan 0.000 0.397 474 Y N 0.124 120.592 120.300 0.280 0.000 2.419 474 Y HA 0.649 5.199 4.550 0.000 0.000 0.328 474 Y C 0.059 176.093 175.900 0.224 0.000 1.162 474 Y CA -0.242 58.017 58.100 0.264 0.000 1.174 474 Y CB 2.475 41.133 38.460 0.331 0.000 1.228 474 Y HN 0.512 nan 8.280 nan 0.000 0.473 475 S N 0.656 116.609 115.700 0.422 0.000 2.618 475 S HA 0.662 5.132 4.470 0.000 0.000 0.277 475 S C -1.809 173.131 174.600 0.566 0.000 1.138 475 S CA -0.831 57.587 58.200 0.363 0.000 0.844 475 S CB 1.592 64.915 63.200 0.204 0.000 1.127 475 S HN 0.537 nan 8.310 nan 0.000 0.474 476 Y N -0.990 119.567 120.300 0.428 0.000 2.638 476 Y HA 0.890 5.440 4.550 0.000 0.000 0.339 476 Y C -0.543 175.333 175.900 -0.040 0.000 1.084 476 Y CA -1.041 57.236 58.100 0.294 0.000 1.068 476 Y CB 1.326 39.830 38.460 0.074 0.000 1.294 476 Y HN 0.561 nan 8.280 nan 0.000 0.480 477 S N 0.657 116.196 115.700 -0.268 0.000 2.543 477 S HA 0.517 4.987 4.470 0.000 0.000 0.271 477 S C -1.317 173.158 174.600 -0.207 0.000 1.148 477 S CA -0.638 57.161 58.200 -0.668 0.000 0.914 477 S CB 0.464 62.752 63.200 -1.519 0.000 1.096 477 S HN 0.587 nan 8.310 nan 0.000 0.471 478 F N 2.385 122.342 119.950 0.012 0.000 2.727 478 F HA 0.271 4.799 4.527 0.000 0.000 0.302 478 F C 1.514 177.349 175.800 0.059 0.000 1.097 478 F CA -0.163 57.899 58.000 0.103 0.000 1.330 478 F CB 0.254 39.320 39.000 0.109 0.000 1.084 478 F HN 0.708 nan 8.300 nan 0.000 0.578 479 D N -2.831 117.586 120.400 0.028 0.000 2.525 479 D HA 0.214 4.854 4.640 0.000 0.000 0.231 479 D C 1.687 177.804 176.300 -0.304 0.000 1.216 479 D CA 0.674 54.651 54.000 -0.037 0.000 0.813 479 D CB -0.048 40.737 40.800 -0.026 0.000 1.108 479 D HN 0.138 nan 8.370 nan 0.000 0.524 480 G N 0.665 108.974 108.800 -0.819 0.000 2.179 480 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 480 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 480 G C 0.757 175.322 174.900 -0.559 0.000 0.977 480 G CA 0.731 45.119 45.100 -1.186 0.000 0.641 480 G HN 0.445 nan 8.290 nan 0.000 0.533 481 I N -0.635 119.648 120.570 -0.478 0.000 4.228 481 I HA 0.226 4.397 4.170 0.000 0.000 0.298 481 I C 0.470 176.465 176.117 -0.203 0.000 1.206 481 I CA -0.162 61.014 61.300 -0.208 0.000 1.322 481 I CB 0.234 38.168 38.000 -0.110 0.000 1.411 481 I HN -0.004 nan 8.210 nan 0.000 0.454 482 N N 1.260 119.767 118.700 -0.321 0.000 2.457 482 N HA 0.201 4.941 4.740 0.000 0.000 0.250 482 N C -1.629 173.645 175.510 -0.393 0.000 0.982 482 N CA -0.133 52.786 53.050 -0.218 0.000 0.941 482 N CB 0.877 39.277 38.487 -0.145 0.000 1.120 482 N HN 0.046 nan 8.380 nan 0.000 0.505 483 W N 0.780 121.985 121.300 -0.158 0.000 2.496 483 W HA 0.390 5.050 4.660 0.000 0.000 0.327 483 W C 0.209 176.544 176.519 -0.308 0.000 1.086 483 W CA -0.479 56.726 57.345 -0.234 0.000 1.222 483 W CB 1.233 30.610 29.460 -0.139 0.000 1.304 483 W HN 0.186 nan 8.180 nan 0.000 0.547 484 S N 2.020 117.528 115.700 -0.320 0.000 2.502 484 S HA 0.416 4.886 4.470 0.000 0.000 0.304 484 S C -0.446 174.024 174.600 -0.216 0.000 1.097 484 S CA -1.074 56.909 58.200 -0.362 0.000 1.045 484 S CB 1.181 63.990 63.200 -0.652 0.000 1.019 484 S HN 0.276 nan 8.310 nan 0.000 0.481 485 K N 1.540 121.922 120.400 -0.030 0.000 2.270 485 K HA 0.410 4.730 4.320 0.000 0.000 0.276 485 K C -0.724 175.965 176.600 0.148 0.000 1.023 485 K CA -0.398 55.931 56.287 0.070 0.000 0.955 485 K CB 0.703 33.233 32.500 0.050 0.000 0.975 485 K HN 0.306 nan 8.250 nan 0.000 0.471 486 V N 4.925 124.980 119.914 0.234 0.000 2.394 486 V HA 0.174 4.294 4.120 0.000 0.000 0.282 486 V C -1.931 174.271 176.094 0.180 0.000 1.031 486 V CA -1.705 60.754 62.300 0.264 0.000 0.881 486 V CB 1.306 33.341 31.823 0.354 0.000 0.982 486 V HN 0.729 nan 8.190 nan 0.000 0.451 487 P HA 0.335 nan 4.420 nan 0.000 0.230 487 P C -0.586 176.724 177.300 0.016 0.000 1.791 487 P CA 0.133 63.266 63.100 0.054 0.000 1.020 487 P CB 0.343 32.069 31.700 0.043 0.000 1.977 488 A N 3.856 126.679 122.820 0.006 0.000 2.446 488 A HA 0.567 4.887 4.320 0.000 0.000 0.282 488 A C -0.652 176.729 177.584 -0.339 0.000 1.102 488 A CA -0.546 51.387 52.037 -0.173 0.000 0.737 488 A CB 1.013 19.966 19.000 -0.079 0.000 1.212 488 A HN 0.110 nan 8.150 nan 0.000 0.434 489 I N 2.354 122.653 120.570 -0.452 0.000 2.359 489 I HA 0.517 4.687 4.170 0.000 0.000 0.294 489 I C -0.691 175.018 176.117 -0.679 0.000 0.987 489 I CA -0.713 60.345 61.300 -0.403 0.000 1.225 489 I CB 0.693 38.549 38.000 -0.240 0.000 1.366 489 I HN 0.503 nan 8.210 nan 0.000 0.466 490 F N 3.195 122.859 119.950 -0.477 0.000 2.507 490 F HA 0.404 4.931 4.527 0.000 0.000 0.327 490 F C 0.744 176.229 175.800 -0.526 0.000 1.068 490 F CA -0.791 56.841 58.000 -0.612 0.000 0.965 490 F CB 1.293 39.601 39.000 -1.154 0.000 1.192 490 F HN 0.368 nan 8.300 nan 0.000 0.476 491 E N 0.710 120.842 120.200 -0.113 0.000 2.167 491 E HA 0.191 4.542 4.350 0.000 0.000 0.284 491 E C 0.249 176.913 176.600 0.107 0.000 1.016 491 E CA -0.193 56.166 56.400 -0.067 0.000 0.817 491 E CB 1.243 30.839 29.700 -0.173 0.000 1.080 491 E HN 0.595 nan 8.360 nan 0.000 0.397 492 S N 3.259 119.111 115.700 0.255 0.000 2.399 492 S HA -0.207 4.263 4.470 0.000 0.000 0.231 492 S C 1.817 176.493 174.600 0.126 0.000 1.022 492 S CA 1.221 59.676 58.200 0.424 0.000 0.983 492 S CB -0.166 63.351 63.200 0.529 0.000 0.803 492 S HN 0.564 nan 8.310 nan 0.000 0.480 493 R N 1.793 122.259 120.500 -0.057 0.000 2.200 493 R HA 0.007 4.348 4.340 0.000 0.000 0.234 493 R C 1.530 177.596 176.300 -0.390 0.000 1.127 493 R CA 1.270 57.226 56.100 -0.239 0.000 0.989 493 R CB -0.367 29.578 30.300 -0.592 0.000 0.869 493 R HN 0.251 nan 8.270 nan 0.000 0.459 494 K N 0.773 120.891 120.400 -0.470 0.000 2.486 494 K HA 0.112 4.433 4.320 0.000 0.000 0.194 494 K C 0.594 177.074 176.600 -0.200 0.000 1.033 494 K CA 0.420 56.275 56.287 -0.720 0.000 1.004 494 K CB 0.248 32.320 32.500 -0.713 0.000 0.798 494 K HN 0.257 nan 8.250 nan 0.000 0.495 495 L N 1.652 122.821 121.223 -0.091 0.000 3.084 495 L HA 0.132 4.473 4.340 0.000 0.000 0.238 495 L C -0.046 176.826 176.870 0.004 0.000 1.327 495 L CA -0.491 54.329 54.840 -0.034 0.000 1.094 495 L CB 0.231 42.216 42.059 -0.124 0.000 1.477 495 L HN 0.009 nan 8.230 nan 0.000 0.514 496 S N -3.924 111.750 115.700 -0.045 0.000 2.599 496 S HA 0.373 4.843 4.470 0.000 0.000 0.294 496 S C 0.373 174.933 174.600 -0.067 0.000 1.094 496 S CA -0.819 57.427 58.200 0.077 0.000 0.931 496 S CB 2.197 65.530 63.200 0.222 0.000 1.093 496 S HN 0.087 nan 8.310 nan 0.000 0.488 497 D N 1.192 121.668 120.400 0.125 0.000 2.158 497 D HA -0.117 4.523 4.640 0.000 0.000 0.197 497 D C 1.054 177.389 176.300 0.058 0.000 0.995 497 D CA 1.543 55.627 54.000 0.140 0.000 0.846 497 D CB -0.251 40.719 40.800 0.284 0.000 0.941 497 D HN 0.693 nan 8.370 nan 0.000 0.456 498 D N -1.021 119.445 120.400 0.111 0.000 2.277 498 D HA -0.124 4.517 4.640 0.000 0.000 0.208 498 D C 1.642 178.015 176.300 0.123 0.000 0.962 498 D CA 0.426 54.457 54.000 0.051 0.000 0.865 498 D CB 0.101 40.927 40.800 0.044 0.000 0.939 498 D HN 0.315 nan 8.370 nan 0.000 0.510 499 Y N 2.178 122.539 120.300 0.102 0.000 2.343 499 Y HA 0.002 4.552 4.550 0.001 0.000 0.294 499 Y C 1.077 176.907 175.900 -0.117 0.000 1.122 499 Y CA 0.023 58.166 58.100 0.072 0.000 1.173 499 Y CB 0.183 38.647 38.460 0.007 0.000 1.077 499 Y HN -0.258 nan 8.280 nan 0.000 0.542 500 V N 2.516 122.298 119.914 -0.220 0.000 2.763 500 V HA 0.105 4.225 4.120 0.000 0.000 0.306 500 V C -0.075 175.835 176.094 -0.306 0.000 1.059 500 V CA -0.750 61.359 62.300 -0.317 0.000 1.138 500 V CB 0.331 31.882 31.823 -0.453 0.000 0.940 500 V HN 0.465 nan 8.190 nan 0.000 0.489 501 Q N 3.539 123.182 119.800 -0.263 0.000 2.249 501 Q HA 0.721 5.062 4.340 0.000 0.000 0.226 501 Q C 0.262 176.184 176.000 -0.130 0.000 0.983 501 Q CA -0.154 55.524 55.803 -0.209 0.000 0.930 501 Q CB 1.271 29.903 28.738 -0.177 0.000 1.193 501 Q HN 2.081 nan 8.270 nan 0.000 0.508 502 G N -0.807 107.938 108.800 -0.092 0.000 2.612 502 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 502 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 502 G C 0.271 175.194 174.900 0.038 0.000 1.274 502 G CA -0.373 44.710 45.100 -0.029 0.000 0.849 502 G HN 0.919 nan 8.290 nan 0.000 0.595 503 G N -0.448 108.401 108.800 0.081 0.000 2.511 503 G HA2 0.484 4.444 3.960 0.000 0.000 0.217 503 G HA3 0.484 4.444 3.960 0.000 0.000 0.217 503 G C 0.992 175.930 174.900 0.063 0.000 1.133 503 G CA 1.293 46.497 45.100 0.174 0.000 0.792 503 G HN 1.743 nan 8.290 nan 0.000 0.539 504 G N 0.194 108.916 108.800 -0.129 0.000 2.415 504 G HA2 0.490 4.450 3.960 0.000 0.000 0.317 504 G HA3 0.490 4.450 3.960 0.000 0.000 0.317 504 G C -0.528 173.938 174.900 -0.724 0.000 1.152 504 G CA -0.812 43.905 45.100 -0.639 0.000 0.956 504 G HN 0.373 nan 8.290 nan 0.000 0.458 505 F N 0.754 119.777 119.950 -1.544 0.000 2.576 505 F HA 0.508 5.035 4.527 0.000 0.000 0.365 505 F C -0.799 174.732 175.800 -0.448 0.000 1.506 505 F CA -1.931 55.649 58.000 -0.700 0.000 1.113 505 F CB 0.274 38.997 39.000 -0.461 0.000 1.293 505 F HN 0.196 nan 8.300 nan 0.000 0.540 506 F N 0.309 119.992 119.950 -0.444 0.000 2.729 506 F HA 0.256 4.783 4.527 0.000 0.000 0.315 506 F C 1.561 176.848 175.800 -0.855 0.000 1.102 506 F CA -0.295 57.185 58.000 -0.867 0.000 1.204 506 F CB -0.205 37.849 39.000 -1.577 0.000 1.052 506 F HN 0.291 nan 8.300 nan 0.000 0.551 507 T N -2.365 111.884 114.554 -0.510 0.000 2.818 507 T HA 0.789 5.139 4.350 0.000 0.000 0.177 507 T C 0.852 175.131 174.700 -0.702 0.000 0.760 507 T CA 0.213 61.687 62.100 -1.043 0.000 1.490 507 T CB 0.440 68.639 68.868 -1.115 0.000 2.555 507 T HN 0.222 nan 8.240 nan 0.000 0.410 508 G N 0.104 108.456 108.800 -0.747 0.000 2.352 508 G HA2 0.536 4.496 3.960 0.000 0.000 0.302 508 G HA3 0.536 4.496 3.960 0.000 0.000 0.302 508 G C -1.154 173.591 174.900 -0.259 0.000 1.370 508 G CA -0.503 44.457 45.100 -0.233 0.000 0.918 508 G HN 0.917 nan 8.290 nan 0.000 0.610 509 A N -0.473 122.217 122.820 -0.217 0.000 2.388 509 A HA 0.806 5.126 4.320 0.000 0.000 0.257 509 A C -0.767 176.620 177.584 -0.328 0.000 1.095 509 A CA 0.192 51.966 52.037 -0.438 0.000 0.791 509 A CB 0.163 18.296 19.000 -1.444 0.000 1.029 509 A HN 0.953 nan 8.150 nan 0.000 0.489 510 F N 0.246 120.112 119.950 -0.139 0.000 2.618 510 F HA 0.656 5.183 4.527 0.000 0.000 0.332 510 F C 0.118 176.230 175.800 0.520 0.000 1.061 510 F CA -0.677 57.391 58.000 0.113 0.000 0.974 510 F CB 2.274 41.215 39.000 -0.099 0.000 1.310 510 F HN 0.427 nan 8.300 nan 0.000 0.491 511 V N 1.013 121.339 119.914 0.687 0.000 2.686 511 V HA 0.955 5.075 4.120 0.000 0.000 0.306 511 V C -0.684 175.763 176.094 0.589 0.000 1.065 511 V CA 0.177 62.906 62.300 0.715 0.000 0.894 511 V CB 1.257 33.506 31.823 0.710 0.000 1.004 511 V HN 0.967 nan 8.190 nan 0.000 0.424 512 G N 5.340 114.513 108.800 0.621 0.000 2.650 512 G HA2 0.647 4.607 3.960 0.000 0.000 0.310 512 G HA3 0.647 4.607 3.960 0.000 0.000 0.310 512 G C -1.424 173.730 174.900 0.423 0.000 1.270 512 G CA -0.149 45.191 45.100 0.400 0.000 0.810 512 G HN 1.418 nan 8.290 nan 0.000 0.493 513 I N -1.041 119.624 120.570 0.158 0.000 2.647 513 I HA 0.765 4.935 4.170 0.000 0.000 0.295 513 I C -1.191 174.851 176.117 -0.125 0.000 1.078 513 I CA -1.130 60.113 61.300 -0.096 0.000 1.048 513 I CB 2.549 40.186 38.000 -0.605 0.000 1.239 513 I HN 0.674 nan 8.210 nan 0.000 0.421 514 N N 4.216 122.824 118.700 -0.154 0.000 2.774 514 N HA 0.521 5.262 4.740 0.000 0.000 0.264 514 N C -1.872 173.588 175.510 -0.084 0.000 1.415 514 N CA -0.615 52.347 53.050 -0.147 0.000 0.815 514 N CB 2.191 40.448 38.487 -0.384 0.000 1.514 514 N HN 0.865 nan 8.380 nan 0.000 0.523 515 C N 1.137 120.368 119.300 -0.115 0.000 2.446 515 C HA 0.662 5.122 4.460 0.000 0.000 0.329 515 C C -0.934 173.983 174.990 -0.122 0.000 1.166 515 C CA -0.617 58.297 59.018 -0.174 0.000 1.341 515 C CB -0.896 26.749 27.740 -0.158 0.000 1.970 515 C HN 0.648 nan 8.230 nan 0.000 0.452 516 I N 5.104 125.608 120.570 -0.111 0.000 2.377 516 I HA 0.408 4.579 4.170 0.000 0.000 0.293 516 I C -0.695 175.451 176.117 0.050 0.000 0.987 516 I CA 0.276 61.554 61.300 -0.037 0.000 1.185 516 I CB 1.502 39.474 38.000 -0.047 0.000 1.341 516 I HN 0.591 nan 8.210 nan 0.000 0.455 517 D N 7.024 127.452 120.400 0.046 0.000 2.346 517 D HA 0.245 4.885 4.640 0.000 0.000 0.255 517 D C 0.684 176.995 176.300 0.019 0.000 1.276 517 D CA -0.399 53.637 54.000 0.060 0.000 0.941 517 D CB 1.030 41.877 40.800 0.079 0.000 1.199 517 D HN 0.231 nan 8.370 nan 0.000 0.537 518 I N 2.124 122.702 120.570 0.012 0.000 2.567 518 I HA -0.168 4.002 4.170 0.000 0.000 0.257 518 I C 2.357 178.462 176.117 -0.020 0.000 1.184 518 I CA 1.102 62.403 61.300 0.001 0.000 1.451 518 I CB -1.606 36.405 38.000 0.018 0.000 1.089 518 I HN 0.484 nan 8.210 nan 0.000 0.441 519 T N -1.352 113.178 114.554 -0.040 0.000 2.867 519 T HA 0.031 4.381 4.350 0.000 0.000 0.268 519 T C 1.711 176.382 174.700 -0.048 0.000 1.057 519 T CA 1.275 63.338 62.100 -0.062 0.000 1.136 519 T CB -0.247 68.561 68.868 -0.099 0.000 0.874 519 T HN 0.492 nan 8.240 nan 0.000 0.466 520 G N 1.167 109.947 108.800 -0.034 0.000 2.163 520 G HA2 -0.224 3.736 3.960 0.000 0.000 0.213 520 G HA3 -0.224 3.736 3.960 0.000 0.000 0.213 520 G C 0.708 175.589 174.900 -0.032 0.000 0.991 520 G CA 0.153 45.234 45.100 -0.032 0.000 0.653 520 G HN 0.493 nan 8.290 nan 0.000 0.518 521 N N 1.423 120.103 118.700 -0.033 0.000 2.461 521 N HA 0.039 4.779 4.740 0.000 0.000 0.188 521 N C 1.047 176.559 175.510 0.003 0.000 1.134 521 N CA 0.638 53.669 53.050 -0.031 0.000 0.878 521 N CB -0.261 38.192 38.487 -0.056 0.000 0.972 521 N HN 0.493 nan 8.380 nan 0.000 0.456 522 N N 0.689 119.406 118.700 0.028 0.000 2.735 522 N HA -0.212 4.529 4.740 0.000 0.000 0.248 522 N C -0.179 175.422 175.510 0.152 0.000 1.083 522 N CA 0.620 53.720 53.050 0.084 0.000 0.703 522 N CB -1.373 37.142 38.487 0.048 0.000 1.005 522 N HN 0.466 nan 8.380 nan 0.000 0.550 523 K N 1.625 122.099 120.400 0.123 0.000 2.447 523 K HA 0.083 4.404 4.320 0.000 0.000 0.281 523 K C -2.121 174.611 176.600 0.221 0.000 1.031 523 K CA -0.737 55.636 56.287 0.142 0.000 1.019 523 K CB 0.692 33.246 32.500 0.090 0.000 0.918 523 K HN 0.001 nan 8.250 nan 0.000 0.476 524 P HA 0.149 nan 4.420 nan 0.000 0.284 524 P C -1.579 175.777 177.300 0.094 0.000 1.253 524 P CA -0.515 62.585 63.100 0.000 0.000 0.800 524 P CB 1.591 33.225 31.700 -0.109 0.000 0.961 525 A N 2.650 125.415 122.820 -0.091 0.000 2.330 525 A HA 0.520 4.840 4.320 0.000 0.000 0.313 525 A C -0.783 176.588 177.584 -0.355 0.000 1.124 525 A CA -0.537 51.347 52.037 -0.255 0.000 0.774 525 A CB 0.623 19.244 19.000 -0.632 0.000 1.198 525 A HN 0.392 nan 8.150 nan 0.000 0.465 526 D N 1.958 122.121 120.400 -0.395 0.000 2.349 526 D HA 0.486 5.126 4.640 0.000 0.000 0.232 526 D C -1.148 174.980 176.300 -0.285 0.000 1.071 526 D CA 0.412 54.275 54.000 -0.229 0.000 0.832 526 D CB 0.928 41.681 40.800 -0.078 0.000 1.086 526 D HN 0.306 nan 8.370 nan 0.000 0.504 527 F N 1.106 121.063 119.950 0.011 0.000 2.405 527 F HA 0.143 4.670 4.527 0.000 0.000 0.355 527 F C 1.634 177.583 175.800 0.248 0.000 1.121 527 F CA -0.814 57.251 58.000 0.109 0.000 1.112 527 F CB 1.426 40.457 39.000 0.052 0.000 1.126 527 F HN 0.185 nan 8.300 nan 0.000 0.481 528 D N 2.173 122.784 120.400 0.352 0.000 2.194 528 D HA -0.058 4.582 4.640 0.000 0.000 0.204 528 D C -0.465 176.137 176.300 0.502 0.000 0.964 528 D CA 1.370 55.533 54.000 0.271 0.000 0.846 528 D CB 0.236 40.963 40.800 -0.123 0.000 0.962 528 D HN 0.436 nan 8.370 nan 0.000 0.490 529 Y N -3.287 117.291 120.300 0.464 0.000 2.689 529 Y HA 0.518 5.068 4.550 0.000 0.000 0.333 529 Y C -1.932 174.168 175.900 0.332 0.000 1.208 529 Y CA -1.989 56.244 58.100 0.222 0.000 1.055 529 Y CB 0.590 39.126 38.460 0.128 0.000 1.304 529 Y HN -0.195 nan 8.280 nan 0.000 0.455 530 F N 1.725 121.775 119.950 0.166 0.000 2.562 530 F HA 0.716 5.243 4.527 0.000 0.000 0.319 530 F C -1.380 174.628 175.800 0.348 0.000 1.154 530 F CA -1.031 57.158 58.000 0.315 0.000 0.931 530 F CB 1.183 40.389 39.000 0.344 0.000 1.198 530 F HN 0.906 nan 8.300 nan 0.000 0.444 531 C N 5.001 124.235 119.300 -0.110 0.000 2.376 531 C HA 0.591 5.051 4.460 0.000 0.000 0.335 531 C C -1.157 173.751 174.990 -0.138 0.000 1.229 531 C CA -0.712 58.294 59.018 -0.020 0.000 1.867 531 C CB 0.630 28.392 27.740 0.036 0.000 2.319 531 C HN 0.754 nan 8.230 nan 0.000 0.515 532 Y N 2.358 122.644 120.300 -0.022 0.000 2.332 532 Y HA 0.519 5.069 4.550 0.000 0.000 0.325 532 Y C -0.570 175.379 175.900 0.080 0.000 1.054 532 Y CA -0.472 57.621 58.100 -0.013 0.000 1.119 532 Y CB 0.560 38.995 38.460 -0.042 0.000 1.168 532 Y HN 0.706 nan 8.280 nan 0.000 0.439 533 K N 5.618 125.760 120.400 -0.430 0.000 2.541 533 K HA 0.365 4.685 4.320 0.000 0.000 0.250 533 K C -1.163 175.221 176.600 -0.360 0.000 0.950 533 K CA -0.499 55.612 56.287 -0.292 0.000 0.805 533 K CB 1.507 33.935 32.500 -0.120 0.000 1.166 533 K HN 0.828 nan 8.250 nan 0.000 0.430 534 E N 2.247 122.264 120.200 -0.305 0.000 2.318 534 E HA 0.218 4.568 4.350 0.000 0.000 0.265 534 E C -0.668 175.892 176.600 -0.068 0.000 1.069 534 E CA -0.413 55.888 56.400 -0.166 0.000 0.893 534 E CB 1.400 31.044 29.700 -0.094 0.000 1.076 534 E HN 0.485 nan 8.360 nan 0.000 0.414 535 E N 0.000 120.186 120.200 -0.024 0.000 2.725 535 E HA 0.000 4.350 4.350 0.000 0.000 0.291 535 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 535 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 535 E HN 0.000 nan 8.360 nan 0.000 0.440