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 1pg2_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKILVTCAL PYANGSIHLG HMLEHIQADV WVRYQRMRGH EVNFICADDA DATA SEQUENCE HGTPIMLKAQ QLGITPEQMI GEMSQEHQTD FAGFNISYDN YHSTHSEENR DATA SEQUENCE QLSELIYSRL KENGFIKNRT ISXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XRDSEHFFFD LPSFSEMLQA DATA SEQUENCE WTRSGALQEQ VANKMQEWFE SGLQQWDISR DAPYFGFEIP NAPGKYFYVW DATA SEQUENCE LDAPIGYMGS FKNLCDKRGD SVSFDEYWKK DSTAELYHFI GKDIVYFHSL DATA SEQUENCE FWPAMLEGSN FRKPSNLFVH GYVTVNGAKM SKSRGTFIKA STWLNHFDAD DATA SEQUENCE SLRYYYTAKL SSRIDDIDLN LEDFVQRVNA DIVNKVVNLA SRNAGFINKR DATA SEQUENCE FDGVLASELA DPQLYKTFTD AAEVIGEAWE SREFGKAVRE IMALADLANR DATA SEQUENCE YVDEQAPWVV AKQEGRDADL QAICSMGINL FRVLMTYLKP VLPKLTERAE DATA SEQUENCE AFLNTELTWD GIQQPLLGHK VNPFKALYNR IDMRQVEALV EASKEEV 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.661 177.584 0.128 0.000 1.274 4 A CA 0.000 52.140 52.037 0.171 0.000 0.836 4 A CB 0.000 19.045 19.000 0.075 0.000 0.831 5 K N 1.124 121.603 120.400 0.132 0.000 2.107 5 K HA 0.531 4.845 4.320 -0.011 0.000 0.251 5 K C -0.373 176.218 176.600 -0.014 0.000 1.012 5 K CA -0.335 55.912 56.287 -0.066 0.000 0.920 5 K CB 1.223 33.542 32.500 -0.300 0.000 1.033 5 K HN 0.527 nan 8.250 nan 0.000 0.478 6 K N 2.010 122.365 120.400 -0.074 0.000 2.339 6 K HA 0.405 4.719 4.320 -0.011 0.000 0.264 6 K C -0.764 175.806 176.600 -0.049 0.000 0.986 6 K CA -0.274 55.978 56.287 -0.058 0.000 0.866 6 K CB 0.860 33.189 32.500 -0.285 0.000 1.103 6 K HN 0.404 nan 8.250 nan 0.000 0.441 7 I N 3.946 124.606 120.570 0.151 0.000 2.465 7 I HA 0.377 4.541 4.170 -0.011 0.000 0.291 7 I C -0.821 175.461 176.117 0.274 0.000 1.014 7 I CA -0.984 60.433 61.300 0.196 0.000 1.093 7 I CB 1.865 40.014 38.000 0.248 0.000 1.267 7 I HN 0.396 nan 8.210 nan 0.000 0.431 8 L N 7.365 128.677 121.223 0.149 0.000 2.319 8 L HA 0.669 5.002 4.340 -0.011 0.000 0.281 8 L C -1.302 175.630 176.870 0.105 0.000 1.005 8 L CA -0.546 54.304 54.840 0.016 0.000 0.828 8 L CB 1.433 43.306 42.059 -0.311 0.000 1.227 8 L HN 0.340 nan 8.230 nan 0.000 0.415 9 V N 3.031 123.109 119.914 0.273 0.000 2.628 9 V HA 0.675 4.789 4.120 -0.011 0.000 0.306 9 V C 0.145 176.519 176.094 0.466 0.000 1.045 9 V CA -0.370 62.165 62.300 0.392 0.000 0.905 9 V CB 2.102 34.205 31.823 0.465 0.000 0.997 9 V HN 0.856 nan 8.190 nan 0.000 0.436 10 T N 0.483 115.286 114.554 0.415 0.000 2.901 10 T HA 0.685 5.029 4.350 -0.011 0.000 0.293 10 T C -0.721 174.239 174.700 0.432 0.000 1.084 10 T CA -0.602 61.732 62.100 0.389 0.000 1.008 10 T CB 1.717 70.610 68.868 0.041 0.000 1.170 10 T HN 0.627 nan 8.240 nan 0.000 0.509 11 C N 1.419 120.926 119.300 0.344 0.000 2.562 11 C HA 0.909 5.363 4.460 -0.011 0.000 0.332 11 C C 1.116 176.232 174.990 0.210 0.000 1.201 11 C CA -0.590 58.535 59.018 0.179 0.000 1.803 11 C CB 1.039 28.665 27.740 -0.191 0.000 2.328 11 C HN 1.264 nan 8.230 nan 0.000 0.500 12 A N 2.035 124.954 122.820 0.165 0.000 2.520 12 A HA 0.396 4.709 4.320 -0.011 0.000 0.235 12 A C -0.246 177.378 177.584 0.067 0.000 1.065 12 A CA 0.159 52.300 52.037 0.173 0.000 0.764 12 A CB -0.021 19.061 19.000 0.136 0.000 1.002 12 A HN 0.830 nan 8.150 nan 0.000 0.502 13 L N 3.169 124.331 121.223 -0.102 0.000 2.325 13 L HA 0.264 4.597 4.340 -0.011 0.000 0.284 13 L C -2.152 174.572 176.870 -0.243 0.000 1.089 13 L CA -1.700 53.009 54.840 -0.219 0.000 0.836 13 L CB 0.428 42.238 42.059 -0.416 0.000 1.184 13 L HN 0.435 nan 8.230 nan 0.000 0.444 14 P HA 0.025 nan 4.420 nan 0.000 0.268 14 P C -0.805 176.448 177.300 -0.079 0.000 1.204 14 P CA -0.105 62.919 63.100 -0.126 0.000 0.768 14 P CB 0.268 31.876 31.700 -0.153 0.000 0.842 15 Y N 1.198 121.467 120.300 -0.052 0.000 2.497 15 Y HA 0.219 4.762 4.550 -0.012 0.000 0.334 15 Y C 1.591 177.534 175.900 0.073 0.000 1.199 15 Y CA -0.085 57.991 58.100 -0.041 0.000 1.425 15 Y CB 0.130 38.564 38.460 -0.042 0.000 1.291 15 Y HN 0.417 nan 8.280 nan 0.000 0.562 16 A N 2.905 125.858 122.820 0.221 0.000 2.543 16 A HA 0.026 4.339 4.320 -0.011 0.000 0.258 16 A C 0.638 178.240 177.584 0.031 0.000 1.391 16 A CA 0.196 52.285 52.037 0.086 0.000 1.066 16 A CB -1.502 17.488 19.000 -0.016 0.000 0.972 16 A HN 0.808 nan 8.150 nan 0.000 0.560 17 N N -1.582 117.172 118.700 0.091 0.000 2.238 17 N HA 0.418 5.152 4.740 -0.011 0.000 0.235 17 N C 0.212 175.771 175.510 0.081 0.000 1.209 17 N CA 0.404 53.471 53.050 0.028 0.000 0.879 17 N CB 0.692 39.156 38.487 -0.039 0.000 1.136 17 N HN 0.286 nan 8.380 nan 0.000 0.517 18 G N -1.348 107.545 108.800 0.155 0.000 2.523 18 G HA2 0.440 4.393 3.960 -0.011 0.000 0.291 18 G HA3 0.440 4.393 3.960 -0.011 0.000 0.291 18 G C -1.493 173.564 174.900 0.261 0.000 1.450 18 G CA -0.748 44.467 45.100 0.190 0.000 0.790 18 G HN 0.051 nan 8.290 nan 0.000 0.496 19 S N -0.200 115.636 115.700 0.226 0.000 2.603 19 S HA 0.471 4.934 4.470 -0.011 0.000 0.268 19 S C 0.674 175.320 174.600 0.077 0.000 1.317 19 S CA -0.534 57.775 58.200 0.180 0.000 1.012 19 S CB 0.685 63.984 63.200 0.165 0.000 0.926 19 S HN 0.441 nan 8.310 nan 0.000 0.539 20 I N 3.270 123.773 120.570 -0.112 0.000 2.556 20 I HA 0.193 4.357 4.170 -0.011 0.000 0.284 20 I C 0.581 176.713 176.117 0.024 0.000 1.114 20 I CA 0.143 61.322 61.300 -0.202 0.000 1.418 20 I CB -0.496 37.186 38.000 -0.529 0.000 1.394 20 I HN 0.763 nan 8.210 nan 0.000 0.552 21 H N 4.498 123.687 119.070 0.199 0.000 2.824 21 H HA 0.528 5.078 4.556 -0.010 0.000 0.345 21 H C 0.532 175.758 175.328 -0.171 0.000 1.252 21 H CA -1.018 54.946 56.048 -0.140 0.000 1.246 21 H CB 0.503 29.979 29.762 -0.478 0.000 1.908 21 H HN 0.329 nan 8.280 nan 0.000 0.601 22 L N -0.105 121.130 121.223 0.019 0.000 2.265 22 L HA -0.059 4.274 4.340 -0.011 0.000 0.215 22 L C 2.313 179.222 176.870 0.065 0.000 1.117 22 L CA 1.449 56.271 54.840 -0.031 0.000 0.782 22 L CB -0.734 41.267 42.059 -0.096 0.000 0.914 22 L HN 0.971 nan 8.230 nan 0.000 0.441 23 G N -0.751 108.152 108.800 0.173 0.000 2.404 23 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.215 23 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.215 23 G C 1.194 176.119 174.900 0.041 0.000 1.174 23 G CA 0.621 45.770 45.100 0.081 0.000 0.780 23 G HN 0.439 nan 8.290 nan 0.000 0.537 24 H N -0.419 118.689 119.070 0.064 0.000 2.387 24 H HA 0.008 4.558 4.556 -0.010 0.000 0.299 24 H C 2.664 178.081 175.328 0.147 0.000 1.090 24 H CA 1.234 57.312 56.048 0.050 0.000 1.332 24 H CB 0.022 29.717 29.762 -0.111 0.000 1.386 24 H HN 0.151 nan 8.280 nan 0.000 0.516 25 M N 0.202 119.884 119.600 0.138 0.000 2.279 25 M HA -0.097 4.376 4.480 -0.011 0.000 0.264 25 M C 2.161 178.508 176.300 0.079 0.000 1.062 25 M CA 0.741 56.065 55.300 0.039 0.000 1.099 25 M CB -0.736 31.676 32.600 -0.313 0.000 1.394 25 M HN 0.300 nan 8.290 nan 0.000 0.426 26 L N 0.716 121.906 121.223 -0.054 0.000 2.046 26 L HA -0.176 4.157 4.340 -0.011 0.000 0.208 26 L C 2.322 179.020 176.870 -0.287 0.000 1.077 26 L CA 2.039 56.652 54.840 -0.378 0.000 0.747 26 L CB -0.732 40.939 42.059 -0.645 0.000 0.896 26 L HN 0.395 nan 8.230 nan 0.000 0.432 27 E N -1.602 118.426 120.200 -0.287 0.000 2.051 27 E HA -0.252 4.091 4.350 -0.011 0.000 0.192 27 E C 2.132 178.631 176.600 -0.167 0.000 0.991 27 E CA 1.334 57.550 56.400 -0.307 0.000 0.799 27 E CB -0.229 29.411 29.700 -0.100 0.000 0.748 27 E HN 0.678 nan 8.360 nan 0.000 0.449 28 H N -0.073 118.982 119.070 -0.025 0.000 2.389 28 H HA -0.057 4.492 4.556 -0.011 0.000 0.299 28 H C 2.347 177.681 175.328 0.010 0.000 1.081 28 H CA 1.318 57.367 56.048 0.002 0.000 1.345 28 H CB 0.112 29.843 29.762 -0.053 0.000 1.393 28 H HN 0.285 nan 8.280 nan 0.000 0.520 29 I N 0.799 121.444 120.570 0.126 0.000 2.286 29 I HA -0.255 3.908 4.170 -0.011 0.000 0.245 29 I C 2.858 179.028 176.117 0.088 0.000 1.104 29 I CA 0.958 62.338 61.300 0.133 0.000 1.397 29 I CB -0.244 37.884 38.000 0.213 0.000 1.072 29 I HN 0.234 nan 8.210 nan 0.000 0.417 30 Q N 1.261 121.076 119.800 0.024 0.000 2.061 30 Q HA -0.255 4.079 4.340 -0.011 0.000 0.204 30 Q C 2.319 178.221 176.000 -0.163 0.000 0.984 30 Q CA 2.196 58.030 55.803 0.052 0.000 0.846 30 Q CB -0.108 28.571 28.738 -0.098 0.000 0.902 30 Q HN 0.537 nan 8.270 nan 0.000 0.421 31 A N 0.573 123.032 122.820 -0.602 0.000 1.902 31 A HA -0.224 4.089 4.320 -0.011 0.000 0.217 31 A C 1.716 178.958 177.584 -0.571 0.000 1.181 31 A CA 1.836 53.188 52.037 -1.143 0.000 0.623 31 A CB -0.819 17.570 19.000 -1.019 0.000 0.818 31 A HN 0.611 nan 8.150 nan 0.000 0.443 32 D N -0.654 119.601 120.400 -0.242 0.000 2.117 32 D HA -0.118 4.515 4.640 -0.011 0.000 0.197 32 D C 1.796 178.023 176.300 -0.121 0.000 0.987 32 D CA 1.449 55.372 54.000 -0.128 0.000 0.829 32 D CB -0.048 40.808 40.800 0.093 0.000 0.961 32 D HN 0.134 nan 8.370 nan 0.000 0.460 33 V N -0.321 119.550 119.914 -0.072 0.000 2.295 33 V HA -0.196 3.918 4.120 -0.011 0.000 0.246 33 V C 1.961 177.957 176.094 -0.163 0.000 1.049 33 V CA 1.769 63.944 62.300 -0.209 0.000 1.024 33 V CB -0.695 30.909 31.823 -0.365 0.000 0.648 33 V HN 0.431 nan 8.190 nan 0.000 0.447 34 W N 0.311 121.563 121.300 -0.081 0.000 2.355 34 W HA -0.183 4.470 4.660 -0.012 0.000 0.309 34 W C 2.392 178.888 176.519 -0.037 0.000 1.206 34 W CA 2.080 59.461 57.345 0.061 0.000 1.284 34 W CB -0.444 29.148 29.460 0.220 0.000 1.145 34 W HN 0.018 nan 8.180 nan 0.000 0.502 35 V N 1.006 120.895 119.914 -0.042 0.000 2.287 35 V HA -0.332 3.781 4.120 -0.011 0.000 0.248 35 V C 2.445 178.417 176.094 -0.203 0.000 1.053 35 V CA 2.368 64.545 62.300 -0.204 0.000 1.027 35 V CB -0.828 30.713 31.823 -0.471 0.000 0.646 35 V HN 0.147 nan 8.190 nan 0.000 0.447 36 R N -1.370 119.028 120.500 -0.171 0.000 2.096 36 R HA -0.199 4.134 4.340 -0.011 0.000 0.235 36 R C 2.314 178.492 176.300 -0.204 0.000 1.127 36 R CA 1.959 57.971 56.100 -0.147 0.000 0.968 36 R CB -0.475 29.751 30.300 -0.123 0.000 0.861 36 R HN 0.663 nan 8.270 nan 0.000 0.440 37 Y N 1.718 121.788 120.300 -0.385 0.000 2.200 37 Y HA -0.191 4.353 4.550 -0.011 0.000 0.290 37 Y C 2.224 177.870 175.900 -0.423 0.000 1.137 37 Y CA 1.376 59.209 58.100 -0.444 0.000 1.163 37 Y CB -0.035 38.103 38.460 -0.536 0.000 0.988 37 Y HN -0.052 nan 8.280 nan 0.000 0.518 38 Q N 0.581 120.022 119.800 -0.599 0.000 2.124 38 Q HA -0.162 4.172 4.340 -0.011 0.000 0.202 38 Q C 2.286 178.055 176.000 -0.386 0.000 0.977 38 Q CA 1.665 57.142 55.803 -0.544 0.000 0.850 38 Q CB -0.373 28.067 28.738 -0.495 0.000 0.901 38 Q HN 0.572 nan 8.270 nan 0.000 0.429 39 R N -0.252 120.074 120.500 -0.290 0.000 2.115 39 R HA 0.059 4.393 4.340 -0.011 0.000 0.230 39 R C 2.319 178.468 176.300 -0.251 0.000 1.111 39 R CA 0.849 56.833 56.100 -0.194 0.000 0.976 39 R CB -0.182 30.059 30.300 -0.098 0.000 0.870 39 R HN 0.268 nan 8.270 nan 0.000 0.445 40 M N 0.160 119.569 119.600 -0.319 0.000 2.296 40 M HA -0.087 4.387 4.480 -0.011 0.000 0.265 40 M C 1.240 177.313 176.300 -0.380 0.000 1.064 40 M CA 1.268 56.411 55.300 -0.262 0.000 1.109 40 M CB 0.119 32.611 32.600 -0.179 0.000 1.396 40 M HN -0.095 nan 8.290 nan 0.000 0.430 41 R N -0.010 120.095 120.500 -0.659 0.000 2.320 41 R HA 0.197 4.531 4.340 -0.011 0.000 0.211 41 R C 1.141 177.021 176.300 -0.700 0.000 0.931 41 R CA 0.517 56.178 56.100 -0.733 0.000 1.071 41 R CB -0.731 29.001 30.300 -0.947 0.000 1.025 41 R HN 0.560 nan 8.270 nan 0.000 0.495 42 G N 0.730 109.235 108.800 -0.492 0.000 2.159 42 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.256 42 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.256 42 G C -0.148 174.573 174.900 -0.298 0.000 0.977 42 G CA 0.290 45.184 45.100 -0.343 0.000 0.652 42 G HN 0.529 nan 8.290 nan 0.000 0.531 43 H N 0.118 119.111 119.070 -0.128 0.000 2.547 43 H HA 0.507 5.056 4.556 -0.011 0.000 0.362 43 H C 0.509 175.820 175.328 -0.028 0.000 1.181 43 H CA 0.030 56.030 56.048 -0.081 0.000 1.376 43 H CB 0.932 30.626 29.762 -0.113 0.000 1.488 43 H HN 0.319 nan 8.280 nan 0.000 0.583 44 E N 2.088 122.386 120.200 0.164 0.000 2.052 44 E HA 0.238 4.581 4.350 -0.011 0.000 0.283 44 E C -1.301 175.412 176.600 0.188 0.000 1.071 44 E CA -0.474 56.020 56.400 0.156 0.000 0.851 44 E CB 0.354 30.159 29.700 0.175 0.000 1.066 44 E HN 0.255 nan 8.360 nan 0.000 0.396 45 V N 5.018 125.032 119.914 0.166 0.000 2.555 45 V HA 0.346 4.459 4.120 -0.011 0.000 0.302 45 V C -0.228 175.999 176.094 0.221 0.000 1.038 45 V CA -1.047 61.362 62.300 0.183 0.000 0.887 45 V CB 1.843 33.735 31.823 0.115 0.000 0.991 45 V HN 0.676 nan 8.190 nan 0.000 0.434 46 N N 3.590 122.438 118.700 0.247 0.000 2.524 46 N HA 0.368 5.101 4.740 -0.011 0.000 0.261 46 N C -1.492 174.240 175.510 0.369 0.000 0.998 46 N CA -0.342 52.875 53.050 0.279 0.000 0.915 46 N CB 1.947 40.566 38.487 0.220 0.000 1.187 46 N HN 0.582 nan 8.380 nan 0.000 0.507 47 F N 4.758 124.841 119.950 0.222 0.000 2.361 47 F HA 0.497 5.017 4.527 -0.011 0.000 0.364 47 F C -0.735 175.258 175.800 0.320 0.000 1.120 47 F CA -1.288 56.866 58.000 0.256 0.000 1.102 47 F CB 0.305 39.432 39.000 0.211 0.000 1.183 47 F HN 0.255 nan 8.300 nan 0.000 0.476 48 I N 5.841 126.688 120.570 0.462 0.000 2.569 48 I HA 0.429 4.593 4.170 -0.011 0.000 0.296 48 I C -0.117 176.074 176.117 0.123 0.000 1.028 48 I CA -0.599 60.853 61.300 0.253 0.000 1.082 48 I CB 1.161 39.354 38.000 0.322 0.000 1.264 48 I HN 0.649 nan 8.210 nan 0.000 0.429 49 C N 3.654 122.871 119.300 -0.139 0.000 3.293 49 C HA 0.973 5.427 4.460 -0.011 0.000 0.362 49 C C -1.146 173.404 174.990 -0.732 0.000 1.539 49 C CA 0.228 59.031 59.018 -0.359 0.000 1.201 49 C CB 1.600 29.023 27.740 -0.529 0.000 1.770 49 C HN 1.105 nan 8.230 nan 0.000 0.440 50 A N 1.703 123.932 122.820 -0.985 0.000 2.549 50 A HA 0.575 4.889 4.320 -0.011 0.000 0.291 50 A C -2.221 175.023 177.584 -0.568 0.000 1.034 50 A CA -0.342 51.115 52.037 -0.966 0.000 0.655 50 A CB 0.467 19.221 19.000 -0.409 0.000 1.299 50 A HN 0.738 nan 8.150 nan 0.000 0.427 51 D N 0.993 121.252 120.400 -0.235 0.000 2.256 51 D HA 0.448 5.082 4.640 -0.011 0.000 0.250 51 D C -0.890 175.304 176.300 -0.177 0.000 1.093 51 D CA 0.659 54.651 54.000 -0.013 0.000 0.882 51 D CB 1.266 42.145 40.800 0.131 0.000 1.185 51 D HN 0.412 nan 8.370 nan 0.000 0.437 52 D N 1.571 121.850 120.400 -0.202 0.000 2.411 52 D HA 0.302 4.936 4.640 -0.011 0.000 0.225 52 D C -0.319 175.907 176.300 -0.125 0.000 1.156 52 D CA -0.400 53.410 54.000 -0.317 0.000 0.874 52 D CB 0.709 41.164 40.800 -0.575 0.000 1.034 52 D HN 0.304 nan 8.370 nan 0.000 0.502 53 A N 4.096 126.780 122.820 -0.226 0.000 2.500 53 A HA 0.168 4.482 4.320 -0.011 0.000 0.267 53 A C 0.249 177.841 177.584 0.013 0.000 1.290 53 A CA -0.100 51.877 52.037 -0.099 0.000 0.928 53 A CB -0.108 18.851 19.000 -0.069 0.000 1.066 53 A HN 0.662 nan 8.150 nan 0.000 0.516 54 H N -1.922 117.072 119.070 -0.128 0.000 2.754 54 H HA 0.607 5.154 4.556 -0.014 0.000 0.352 54 H C 0.856 176.063 175.328 -0.203 0.000 1.213 54 H CA -0.487 55.438 56.048 -0.206 0.000 1.244 54 H CB 1.514 31.059 29.762 -0.361 0.000 1.843 54 H HN 0.602 nan 8.280 nan 0.000 0.587 55 G N -0.429 108.219 108.800 -0.253 0.000 2.728 55 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.294 55 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.294 55 G C 0.796 175.439 174.900 -0.428 0.000 1.342 55 G CA -0.062 44.765 45.100 -0.455 0.000 0.866 55 G HN 0.577 nan 8.290 nan 0.000 0.534 56 T N 1.763 116.149 114.554 -0.281 0.000 2.759 56 T HA -0.049 4.295 4.350 -0.011 0.000 0.269 56 T C 0.059 174.638 174.700 -0.201 0.000 1.042 56 T CA 2.488 64.477 62.100 -0.186 0.000 1.140 56 T CB -0.876 67.972 68.868 -0.034 0.000 0.864 56 T HN 0.416 nan 8.240 nan 0.000 0.455 57 P HA -0.030 nan 4.420 nan 0.000 0.216 57 P C 1.228 178.373 177.300 -0.258 0.000 1.153 57 P CA 0.833 63.730 63.100 -0.339 0.000 0.858 57 P CB -0.080 31.171 31.700 -0.748 0.000 0.789 58 I N -2.195 118.227 120.570 -0.245 0.000 2.333 58 I HA -0.126 4.037 4.170 -0.011 0.000 0.246 58 I C 2.373 178.355 176.117 -0.224 0.000 1.106 58 I CA 1.492 62.676 61.300 -0.192 0.000 1.411 58 I CB -0.931 36.994 38.000 -0.125 0.000 1.082 58 I HN -0.136 nan 8.210 nan 0.000 0.420 59 M N -0.685 118.772 119.600 -0.238 0.000 2.080 59 M HA -0.248 4.226 4.480 -0.011 0.000 0.260 59 M C 2.358 178.549 176.300 -0.181 0.000 1.068 59 M CA 1.872 57.029 55.300 -0.238 0.000 1.109 59 M CB -0.546 31.910 32.600 -0.240 0.000 1.342 59 M HN 0.228 nan 8.290 nan 0.000 0.405 60 L N 0.043 121.175 121.223 -0.153 0.000 1.994 60 L HA -0.261 4.073 4.340 -0.011 0.000 0.208 60 L C 2.394 179.200 176.870 -0.107 0.000 1.071 60 L CA 1.588 56.361 54.840 -0.113 0.000 0.745 60 L CB -0.236 41.767 42.059 -0.094 0.000 0.892 60 L HN 0.169 nan 8.230 nan 0.000 0.431 61 K N 0.085 120.416 120.400 -0.114 0.000 2.032 61 K HA -0.131 4.183 4.320 -0.011 0.000 0.209 61 K C 2.039 178.573 176.600 -0.111 0.000 1.048 61 K CA 1.521 57.750 56.287 -0.097 0.000 0.927 61 K CB -0.779 31.667 32.500 -0.090 0.000 0.712 61 K HN 0.413 nan 8.250 nan 0.000 0.441 62 A N 0.994 123.724 122.820 -0.150 0.000 1.917 62 A HA -0.296 4.018 4.320 -0.011 0.000 0.219 62 A C 2.125 179.630 177.584 -0.132 0.000 1.182 62 A CA 1.859 53.796 52.037 -0.166 0.000 0.633 62 A CB -0.559 18.296 19.000 -0.243 0.000 0.819 62 A HN 0.413 nan 8.150 nan 0.000 0.448 63 Q N -0.787 118.940 119.800 -0.122 0.000 2.020 63 Q HA -0.244 4.090 4.340 -0.011 0.000 0.202 63 Q C 2.386 178.341 176.000 -0.074 0.000 0.982 63 Q CA 1.716 57.462 55.803 -0.095 0.000 0.838 63 Q CB -0.278 28.409 28.738 -0.087 0.000 0.899 63 Q HN 0.791 nan 8.270 nan 0.000 0.423 64 Q N 0.552 120.310 119.800 -0.069 0.000 2.029 64 Q HA -0.203 4.131 4.340 -0.011 0.000 0.209 64 Q C 1.906 177.876 176.000 -0.050 0.000 0.999 64 Q CA 1.700 57.471 55.803 -0.054 0.000 0.857 64 Q CB -0.460 28.248 28.738 -0.050 0.000 0.926 64 Q HN 0.464 nan 8.270 nan 0.000 0.415 65 L N -2.680 118.510 121.223 -0.056 0.000 2.688 65 L HA 0.458 4.792 4.340 -0.011 0.000 0.234 65 L C 0.590 177.426 176.870 -0.055 0.000 1.192 65 L CA -0.029 54.781 54.840 -0.050 0.000 0.984 65 L CB -0.649 41.381 42.059 -0.049 0.000 1.232 65 L HN 0.178 nan 8.230 nan 0.000 0.465 66 G N 1.610 110.374 108.800 -0.060 0.000 2.334 66 G HA2 -0.244 3.709 3.960 -0.011 0.000 0.279 66 G HA3 -0.244 3.709 3.960 -0.011 0.000 0.279 66 G C -0.294 174.565 174.900 -0.069 0.000 0.918 66 G CA 0.699 45.762 45.100 -0.061 0.000 1.314 66 G HN 0.530 nan 8.290 nan 0.000 0.463 67 I N -0.271 120.246 120.570 -0.089 0.000 2.913 67 I HA 0.365 4.529 4.170 -0.011 0.000 0.302 67 I C 0.692 176.727 176.117 -0.135 0.000 1.246 67 I CA -0.845 60.396 61.300 -0.098 0.000 1.010 67 I CB 2.380 40.324 38.000 -0.094 0.000 1.259 67 I HN 0.326 nan 8.210 nan 0.000 0.434 68 T N 0.737 115.208 114.554 -0.138 0.000 2.919 68 T HA 0.205 4.549 4.350 -0.011 0.000 0.302 68 T C -2.090 172.445 174.700 -0.274 0.000 1.031 68 T CA -1.230 60.758 62.100 -0.187 0.000 1.127 68 T CB 1.138 69.921 68.868 -0.140 0.000 0.952 68 T HN 0.295 nan 8.240 nan 0.000 0.540 69 P HA -0.188 nan 4.420 nan 0.000 0.215 69 P C 1.766 178.751 177.300 -0.524 0.000 1.157 69 P CA 1.182 63.865 63.100 -0.694 0.000 0.874 69 P CB 0.066 30.877 31.700 -1.481 0.000 0.790 70 E N 0.264 120.229 120.200 -0.391 0.000 2.118 70 E HA -0.266 4.077 4.350 -0.011 0.000 0.195 70 E C 2.091 178.643 176.600 -0.080 0.000 0.992 70 E CA 1.300 57.635 56.400 -0.109 0.000 0.804 70 E CB -1.125 28.591 29.700 0.027 0.000 0.741 70 E HN 0.438 nan 8.360 nan 0.000 0.458 71 Q N 0.394 120.128 119.800 -0.110 0.000 2.049 71 Q HA -0.072 4.262 4.340 -0.011 0.000 0.198 71 Q C 2.377 178.319 176.000 -0.098 0.000 0.971 71 Q CA 1.200 56.953 55.803 -0.082 0.000 0.833 71 Q CB -0.058 28.632 28.738 -0.080 0.000 0.896 71 Q HN 0.332 nan 8.270 nan 0.000 0.434 72 M N 0.993 120.509 119.600 -0.139 0.000 2.067 72 M HA -0.163 4.311 4.480 -0.011 0.000 0.260 72 M C 2.196 178.415 176.300 -0.133 0.000 1.069 72 M CA 1.835 57.052 55.300 -0.138 0.000 1.117 72 M CB -0.310 32.189 32.600 -0.167 0.000 1.334 72 M HN 0.480 nan 8.290 nan 0.000 0.407 73 I N -1.940 118.547 120.570 -0.138 0.000 2.335 73 I HA -0.059 4.105 4.170 -0.011 0.000 0.251 73 I C 2.122 178.192 176.117 -0.079 0.000 1.129 73 I CA 1.647 62.887 61.300 -0.100 0.000 1.402 73 I CB -1.508 36.466 38.000 -0.044 0.000 1.069 73 I HN 0.342 nan 8.210 nan 0.000 0.424 74 G N 1.353 110.118 108.800 -0.058 0.000 2.404 74 G HA2 -0.188 3.766 3.960 -0.011 0.000 0.215 74 G HA3 -0.188 3.766 3.960 -0.011 0.000 0.215 74 G C 1.509 176.368 174.900 -0.068 0.000 1.174 74 G CA 0.846 45.922 45.100 -0.040 0.000 0.780 74 G HN 0.586 nan 8.290 nan 0.000 0.537 75 E N -0.125 120.025 120.200 -0.084 0.000 2.106 75 E HA -0.042 4.301 4.350 -0.011 0.000 0.192 75 E C 2.631 179.145 176.600 -0.144 0.000 0.984 75 E CA 0.650 56.995 56.400 -0.092 0.000 0.806 75 E CB -0.162 29.490 29.700 -0.080 0.000 0.750 75 E HN 0.270 nan 8.360 nan 0.000 0.458 76 M N 0.679 120.160 119.600 -0.199 0.000 2.117 76 M HA -0.141 4.333 4.480 -0.011 0.000 0.262 76 M C 2.600 178.596 176.300 -0.506 0.000 1.065 76 M CA 1.117 56.189 55.300 -0.381 0.000 1.114 76 M CB -0.874 31.497 32.600 -0.382 0.000 1.361 76 M HN 0.082 nan 8.290 nan 0.000 0.408 77 S N 0.050 115.585 115.700 -0.274 0.000 2.359 77 S HA -0.189 4.274 4.470 -0.011 0.000 0.224 77 S C 1.878 176.398 174.600 -0.133 0.000 1.035 77 S CA 1.262 59.379 58.200 -0.139 0.000 1.018 77 S CB -0.017 63.171 63.200 -0.021 0.000 0.876 77 S HN 0.433 nan 8.310 nan 0.000 0.448 78 Q N 0.755 120.487 119.800 -0.114 0.000 2.084 78 Q HA -0.089 4.244 4.340 -0.011 0.000 0.202 78 Q C 2.201 178.142 176.000 -0.098 0.000 0.978 78 Q CA 1.527 57.279 55.803 -0.085 0.000 0.844 78 Q CB -0.630 28.073 28.738 -0.058 0.000 0.898 78 Q HN 0.778 nan 8.270 nan 0.000 0.426 79 E N -0.001 120.126 120.200 -0.121 0.000 2.072 79 E HA -0.191 4.152 4.350 -0.011 0.000 0.191 79 E C 1.795 178.348 176.600 -0.078 0.000 0.985 79 E CA 0.797 57.145 56.400 -0.086 0.000 0.801 79 E CB -0.006 29.648 29.700 -0.078 0.000 0.750 79 E HN 0.565 nan 8.360 nan 0.000 0.452 80 H N -0.067 118.856 119.070 -0.245 0.000 2.321 80 H HA -0.108 4.441 4.556 -0.011 0.000 0.300 80 H C 2.409 177.418 175.328 -0.531 0.000 1.087 80 H CA 1.302 57.078 56.048 -0.453 0.000 1.319 80 H CB 0.098 29.683 29.762 -0.295 0.000 1.379 80 H HN 0.262 nan 8.280 nan 0.000 0.501 81 Q N -0.075 119.577 119.800 -0.247 0.000 2.170 81 Q HA -0.112 4.221 4.340 -0.011 0.000 0.203 81 Q C 2.254 178.219 176.000 -0.060 0.000 0.976 81 Q CA 1.619 57.288 55.803 -0.223 0.000 0.858 81 Q CB 0.025 28.607 28.738 -0.262 0.000 0.907 81 Q HN 0.408 nan 8.270 nan 0.000 0.433 82 T N 1.188 115.701 114.554 -0.068 0.000 2.708 82 T HA -0.140 4.204 4.350 -0.011 0.000 0.266 82 T C 1.130 175.834 174.700 0.006 0.000 1.037 82 T CA 1.498 63.589 62.100 -0.016 0.000 1.146 82 T CB -0.253 68.603 68.868 -0.021 0.000 0.865 82 T HN 0.243 nan 8.240 nan 0.000 0.435 83 D N 0.570 120.927 120.400 -0.071 0.000 2.117 83 D HA -0.010 4.624 4.640 -0.011 0.000 0.197 83 D C 1.841 178.214 176.300 0.122 0.000 0.987 83 D CA 0.958 54.941 54.000 -0.028 0.000 0.829 83 D CB -0.484 40.193 40.800 -0.205 0.000 0.961 83 D HN 0.443 nan 8.370 nan 0.000 0.460 84 F N 1.175 121.193 119.950 0.113 0.000 2.186 84 F HA -0.103 4.417 4.527 -0.011 0.000 0.299 84 F C 2.511 178.427 175.800 0.194 0.000 1.090 84 F CA 0.562 58.661 58.000 0.165 0.000 1.307 84 F CB -0.084 39.045 39.000 0.214 0.000 1.019 84 F HN -0.066 nan 8.300 nan 0.000 0.489 85 A N 0.378 123.383 122.820 0.309 0.000 1.969 85 A HA -0.053 4.261 4.320 -0.011 0.000 0.218 85 A C 2.441 180.125 177.584 0.166 0.000 1.169 85 A CA 1.560 53.721 52.037 0.207 0.000 0.635 85 A CB -1.468 17.615 19.000 0.138 0.000 0.810 85 A HN 0.390 nan 8.150 nan 0.000 0.445 86 G N -1.916 106.976 108.800 0.153 0.000 2.443 86 G HA2 -0.093 3.860 3.960 -0.011 0.000 0.219 86 G HA3 -0.093 3.860 3.960 -0.011 0.000 0.219 86 G C 1.013 175.900 174.900 -0.020 0.000 1.131 86 G CA 0.750 45.881 45.100 0.052 0.000 0.775 86 G HN 0.458 nan 8.290 nan 0.000 0.547 87 F N 0.605 120.647 119.950 0.154 0.000 2.693 87 F HA 0.260 4.781 4.527 -0.011 0.000 0.303 87 F C 0.859 176.742 175.800 0.137 0.000 1.097 87 F CA -0.480 57.618 58.000 0.162 0.000 1.330 87 F CB 0.194 39.301 39.000 0.179 0.000 1.067 87 F HN 0.027 nan 8.300 nan 0.000 0.565 88 N N 1.194 120.033 118.700 0.232 0.000 2.740 88 N HA -0.178 4.555 4.740 -0.011 0.000 0.248 88 N C -0.754 174.835 175.510 0.131 0.000 1.062 88 N CA 0.415 53.560 53.050 0.159 0.000 0.704 88 N CB -1.269 37.297 38.487 0.132 0.000 0.968 88 N HN 0.072 nan 8.380 nan 0.000 0.547 89 I N 1.293 121.922 120.570 0.098 0.000 2.363 89 I HA 0.003 4.166 4.170 -0.011 0.000 0.292 89 I C 1.362 177.307 176.117 -0.286 0.000 1.075 89 I CA -0.009 61.220 61.300 -0.119 0.000 1.333 89 I CB 0.351 38.152 38.000 -0.331 0.000 1.415 89 I HN 0.132 nan 8.210 nan 0.000 0.502 90 S N 6.416 122.082 115.700 -0.058 0.000 3.544 90 S HA 0.157 4.620 4.470 -0.011 0.000 0.227 90 S C -0.003 174.645 174.600 0.081 0.000 1.387 90 S CA -0.562 57.669 58.200 0.052 0.000 1.182 90 S CB -1.204 62.087 63.200 0.151 0.000 1.243 90 S HN 0.338 nan 8.310 nan 0.000 0.467 91 Y N 1.080 121.366 120.300 -0.024 0.000 2.497 91 Y HA 0.130 4.674 4.550 -0.009 0.000 0.334 91 Y C 1.425 177.366 175.900 0.069 0.000 1.199 91 Y CA -0.463 57.542 58.100 -0.158 0.000 1.425 91 Y CB 0.380 38.732 38.460 -0.181 0.000 1.291 91 Y HN 0.319 nan 8.280 nan 0.000 0.562 92 D N 0.579 121.153 120.400 0.291 0.000 2.305 92 D HA -0.052 4.581 4.640 -0.011 0.000 0.206 92 D C 0.002 176.422 176.300 0.199 0.000 0.974 92 D CA 0.944 55.086 54.000 0.236 0.000 0.871 92 D CB 0.313 41.263 40.800 0.251 0.000 0.947 92 D HN 0.600 nan 8.370 nan 0.000 0.516 93 N N -0.698 118.126 118.700 0.206 0.000 2.452 93 N HA 0.065 4.798 4.740 -0.011 0.000 0.277 93 N C -2.093 173.476 175.510 0.099 0.000 1.078 93 N CA -0.379 52.759 53.050 0.147 0.000 0.947 93 N CB 1.948 40.497 38.487 0.103 0.000 1.655 93 N HN -0.151 nan 8.380 nan 0.000 0.490 94 Y N 2.826 123.112 120.300 -0.023 0.000 2.332 94 Y HA 0.327 4.871 4.550 -0.009 0.000 0.326 94 Y C -0.462 175.470 175.900 0.052 0.000 0.978 94 Y CA -0.283 57.743 58.100 -0.122 0.000 1.205 94 Y CB 0.527 38.845 38.460 -0.236 0.000 1.131 94 Y HN 0.726 nan 8.280 nan 0.000 0.462 95 H N 1.922 120.879 119.070 -0.188 0.000 3.678 95 H HA 0.732 5.280 4.556 -0.014 0.000 0.241 95 H C -0.993 174.275 175.328 -0.100 0.000 1.605 95 H CA -0.226 55.781 56.048 -0.069 0.000 1.577 95 H CB 1.722 31.446 29.762 -0.064 0.000 0.844 95 H HN 0.448 nan 8.280 nan 0.000 0.817 96 S N -1.551 113.887 115.700 -0.436 0.000 2.537 96 S HA 0.257 4.720 4.470 -0.011 0.000 0.270 96 S C 0.417 174.821 174.600 -0.327 0.000 1.142 96 S CA -0.001 57.987 58.200 -0.354 0.000 0.870 96 S CB 0.740 63.752 63.200 -0.313 0.000 1.112 96 S HN 0.787 nan 8.310 nan 0.000 0.466 97 T N 0.275 114.637 114.554 -0.320 0.000 3.055 97 T HA 0.046 4.390 4.350 -0.011 0.000 0.265 97 T C 0.705 175.192 174.700 -0.355 0.000 1.111 97 T CA 1.031 62.916 62.100 -0.357 0.000 1.118 97 T CB -0.472 68.072 68.868 -0.539 0.000 0.909 97 T HN 0.645 nan 8.240 nan 0.000 0.501 98 H N 2.346 121.150 119.070 -0.443 0.000 2.726 98 H HA 0.565 5.116 4.556 -0.008 0.000 0.244 98 H C -0.348 174.972 175.328 -0.014 0.000 1.669 98 H CA -0.706 55.217 56.048 -0.208 0.000 1.293 98 H CB -0.454 29.232 29.762 -0.126 0.000 1.640 98 H HN 0.436 nan 8.280 nan 0.000 0.553 99 S N 1.489 117.187 115.700 -0.003 0.000 2.607 99 S HA 0.250 4.713 4.470 -0.011 0.000 0.273 99 S C 0.622 175.208 174.600 -0.022 0.000 1.148 99 S CA -1.019 57.137 58.200 -0.075 0.000 0.833 99 S CB 1.690 64.812 63.200 -0.130 0.000 1.130 99 S HN 0.344 nan 8.310 nan 0.000 0.470 100 E N 1.097 121.265 120.200 -0.053 0.000 2.110 100 E HA -0.135 4.209 4.350 -0.011 0.000 0.193 100 E C 1.428 177.954 176.600 -0.123 0.000 0.988 100 E CA 1.528 57.863 56.400 -0.109 0.000 0.804 100 E CB -0.258 29.395 29.700 -0.077 0.000 0.745 100 E HN 0.746 nan 8.360 nan 0.000 0.458 101 E N 0.915 121.089 120.200 -0.042 0.000 2.058 101 E HA -0.145 4.198 4.350 -0.011 0.000 0.194 101 E C 1.854 178.392 176.600 -0.103 0.000 0.997 101 E CA 1.030 57.384 56.400 -0.076 0.000 0.801 101 E CB -0.292 29.394 29.700 -0.022 0.000 0.746 101 E HN 0.262 nan 8.360 nan 0.000 0.450 102 N N 0.119 118.799 118.700 -0.032 0.000 2.244 102 N HA -0.164 4.570 4.740 -0.011 0.000 0.183 102 N C 1.969 177.358 175.510 -0.202 0.000 1.016 102 N CA 0.469 53.514 53.050 -0.008 0.000 0.866 102 N CB 0.096 38.686 38.487 0.171 0.000 0.980 102 N HN 0.015 nan 8.380 nan 0.000 0.430 103 R N 0.975 121.119 120.500 -0.593 0.000 2.075 103 R HA -0.116 4.218 4.340 -0.011 0.000 0.232 103 R C 2.034 178.013 176.300 -0.535 0.000 1.126 103 R CA 1.455 56.830 56.100 -1.209 0.000 0.963 103 R CB -0.013 29.572 30.300 -1.191 0.000 0.858 103 R HN 0.389 nan 8.270 nan 0.000 0.435 104 Q N 0.182 119.782 119.800 -0.333 0.000 2.079 104 Q HA -0.132 4.201 4.340 -0.011 0.000 0.200 104 Q C 2.277 178.183 176.000 -0.155 0.000 0.974 104 Q CA 1.399 57.078 55.803 -0.205 0.000 0.840 104 Q CB -0.039 28.597 28.738 -0.169 0.000 0.898 104 Q HN 0.379 nan 8.270 nan 0.000 0.430 105 L N 0.089 121.211 121.223 -0.168 0.000 2.156 105 L HA -0.124 4.210 4.340 -0.011 0.000 0.208 105 L C 2.402 179.205 176.870 -0.113 0.000 1.095 105 L CA 0.636 55.401 54.840 -0.126 0.000 0.770 105 L CB -0.185 41.777 42.059 -0.162 0.000 0.914 105 L HN 0.125 nan 8.230 nan 0.000 0.439 106 S N -0.428 115.171 115.700 -0.167 0.000 2.368 106 S HA -0.168 4.296 4.470 -0.011 0.000 0.224 106 S C 1.836 176.301 174.600 -0.225 0.000 1.029 106 S CA 1.117 59.173 58.200 -0.241 0.000 0.988 106 S CB -0.090 62.964 63.200 -0.243 0.000 0.838 106 S HN 0.425 nan 8.310 nan 0.000 0.462 107 E N 0.525 120.663 120.200 -0.103 0.000 2.106 107 E HA -0.115 4.228 4.350 -0.011 0.000 0.192 107 E C 2.058 178.720 176.600 0.103 0.000 0.984 107 E CA 0.744 57.184 56.400 0.067 0.000 0.806 107 E CB -0.178 29.539 29.700 0.028 0.000 0.750 107 E HN 0.253 nan 8.360 nan 0.000 0.458 108 L N 1.142 122.393 121.223 0.047 0.000 1.994 108 L HA -0.159 4.175 4.340 -0.011 0.000 0.208 108 L C 2.040 178.989 176.870 0.133 0.000 1.071 108 L CA 1.615 56.509 54.840 0.090 0.000 0.745 108 L CB -0.331 41.790 42.059 0.104 0.000 0.892 108 L HN 0.099 nan 8.230 nan 0.000 0.431 109 I N -1.481 119.167 120.570 0.129 0.000 2.226 109 I HA -0.329 3.834 4.170 -0.011 0.000 0.245 109 I C 2.433 178.623 176.117 0.121 0.000 1.100 109 I CA 1.656 63.047 61.300 0.152 0.000 1.374 109 I CB -0.478 37.576 38.000 0.089 0.000 1.057 109 I HN 0.397 nan 8.210 nan 0.000 0.413 110 Y N 1.973 122.252 120.300 -0.036 0.000 2.145 110 Y HA -0.326 4.203 4.550 -0.036 0.000 0.286 110 Y C 2.883 178.843 175.900 0.100 0.000 1.145 110 Y CA 1.765 59.873 58.100 0.013 0.000 1.148 110 Y CB -0.510 37.956 38.460 0.010 0.000 0.981 110 Y HN 0.256 nan 8.280 nan 0.000 0.507 111 S N 0.187 115.908 115.700 0.035 0.000 2.382 111 S HA -0.214 4.249 4.470 -0.011 0.000 0.228 111 S C 2.056 176.629 174.600 -0.045 0.000 1.027 111 S CA 1.316 59.489 58.200 -0.046 0.000 0.991 111 S CB -0.561 62.677 63.200 0.062 0.000 0.823 111 S HN 0.569 nan 8.310 nan 0.000 0.469 112 R N 0.693 121.212 120.500 0.032 0.000 2.090 112 R HA 0.197 4.531 4.340 -0.011 0.000 0.228 112 R C 2.429 178.797 176.300 0.114 0.000 1.110 112 R CA 1.328 57.469 56.100 0.068 0.000 0.973 112 R CB -0.586 29.776 30.300 0.103 0.000 0.869 112 R HN 0.418 nan 8.270 nan 0.000 0.440 113 L N 0.706 122.016 121.223 0.145 0.000 2.027 113 L HA -0.178 4.156 4.340 -0.011 0.000 0.206 113 L C 2.631 179.600 176.870 0.164 0.000 1.074 113 L CA 1.409 56.442 54.840 0.321 0.000 0.745 113 L CB -0.410 41.853 42.059 0.340 0.000 0.898 113 L HN 0.143 nan 8.230 nan 0.000 0.433 114 K N 0.401 120.752 120.400 -0.081 0.000 2.026 114 K HA -0.260 4.054 4.320 -0.011 0.000 0.208 114 K C 2.105 178.662 176.600 -0.072 0.000 1.048 114 K CA 1.764 57.975 56.287 -0.126 0.000 0.929 114 K CB -0.030 32.260 32.500 -0.351 0.000 0.713 114 K HN 0.247 nan 8.250 nan 0.000 0.439 115 E N 0.431 120.591 120.200 -0.066 0.000 2.110 115 E HA -0.181 4.163 4.350 -0.011 0.000 0.193 115 E C 0.955 177.504 176.600 -0.085 0.000 0.988 115 E CA 1.320 57.688 56.400 -0.053 0.000 0.804 115 E CB -0.005 29.678 29.700 -0.029 0.000 0.745 115 E HN 0.426 nan 8.360 nan 0.000 0.458 116 N N -0.814 117.826 118.700 -0.099 0.000 2.461 116 N HA 0.035 4.769 4.740 -0.011 0.000 0.188 116 N C 0.542 175.691 175.510 -0.600 0.000 1.134 116 N CA 0.239 53.135 53.050 -0.256 0.000 0.878 116 N CB 0.515 38.942 38.487 -0.100 0.000 0.972 116 N HN 0.292 nan 8.380 nan 0.000 0.456 117 G N 0.633 109.213 108.800 -0.368 0.000 2.136 117 G HA2 -0.284 3.670 3.960 -0.011 0.000 0.242 117 G HA3 -0.284 3.670 3.960 -0.011 0.000 0.242 117 G C 0.310 175.034 174.900 -0.293 0.000 0.989 117 G CA -0.232 44.671 45.100 -0.328 0.000 0.682 117 G HN 0.438 nan 8.290 nan 0.000 0.522 118 F N -0.109 119.941 119.950 0.166 0.000 2.693 118 F HA 0.442 4.960 4.527 -0.015 0.000 0.303 118 F C 0.934 176.913 175.800 0.298 0.000 1.097 118 F CA -0.450 57.698 58.000 0.248 0.000 1.330 118 F CB 0.502 39.783 39.000 0.469 0.000 1.067 118 F HN 0.043 nan 8.300 nan 0.000 0.565 119 I N 1.868 122.653 120.570 0.357 0.000 2.378 119 I HA 0.314 4.478 4.170 -0.011 0.000 0.291 119 I C -0.357 175.945 176.117 0.308 0.000 0.992 119 I CA -0.728 60.800 61.300 0.380 0.000 1.154 119 I CB 1.386 39.564 38.000 0.298 0.000 1.315 119 I HN -0.102 nan 8.210 nan 0.000 0.448 120 K N 5.425 126.037 120.400 0.353 0.000 2.318 120 K HA 0.534 4.848 4.320 -0.011 0.000 0.249 120 K C -0.743 176.033 176.600 0.293 0.000 0.942 120 K CA -0.824 55.614 56.287 0.252 0.000 0.808 120 K CB 2.173 34.772 32.500 0.165 0.000 1.189 120 K HN 0.421 nan 8.250 nan 0.000 0.428 121 N N 2.212 120.994 118.700 0.137 0.000 2.321 121 N HA 0.484 5.217 4.740 -0.011 0.000 0.299 121 N C -0.555 174.959 175.510 0.005 0.000 1.048 121 N CA -0.646 52.418 53.050 0.022 0.000 0.836 121 N CB 2.302 40.709 38.487 -0.134 0.000 1.269 121 N HN 0.333 nan 8.380 nan 0.000 0.486 122 R N -0.010 120.527 120.500 0.062 0.000 2.680 122 R HA 0.420 4.753 4.340 -0.011 0.000 0.269 122 R C -0.918 175.418 176.300 0.061 0.000 1.026 122 R CA -0.630 55.477 56.100 0.012 0.000 0.889 122 R CB 1.948 32.168 30.300 -0.133 0.000 1.241 122 R HN 0.424 nan 8.270 nan 0.000 0.463 123 T N 3.030 117.581 114.554 -0.005 0.000 2.922 123 T HA 0.650 4.994 4.350 -0.011 0.000 0.285 123 T C 0.237 174.915 174.700 -0.037 0.000 1.005 123 T CA -0.464 61.623 62.100 -0.022 0.000 1.061 123 T CB 0.650 69.500 68.868 -0.030 0.000 1.007 123 T HN 0.502 nan 8.240 nan 0.000 0.502 124 I N -1.947 118.569 120.570 -0.089 0.000 3.195 124 I HA 0.827 4.990 4.170 -0.011 0.000 0.313 124 I C -0.522 175.534 176.117 -0.101 0.000 1.237 124 I CA -1.051 60.190 61.300 -0.099 0.000 0.963 124 I CB 2.134 40.048 38.000 -0.143 0.000 1.278 124 I HN 0.571 nan 8.210 nan 0.000 0.460 186 D N 0.610 121.002 120.400 -0.012 0.000 2.332 186 D HA 0.581 5.214 4.640 -0.011 0.000 0.252 186 D C -0.883 175.409 176.300 -0.014 0.000 1.050 186 D CA -0.042 53.944 54.000 -0.024 0.000 0.970 186 D CB 1.924 42.712 40.800 -0.019 0.000 1.141 186 D HN 0.367 nan 8.370 nan 0.000 0.485 187 S N -0.303 115.379 115.700 -0.030 0.000 2.578 187 S HA 0.132 4.595 4.470 -0.011 0.000 0.285 187 S C -1.534 173.078 174.600 0.021 0.000 1.126 187 S CA -0.845 57.366 58.200 0.018 0.000 0.878 187 S CB 1.007 64.251 63.200 0.075 0.000 1.091 187 S HN 0.403 nan 8.310 nan 0.000 0.450 188 E N 3.195 123.431 120.200 0.060 0.000 2.289 188 E HA 0.309 4.652 4.350 -0.011 0.000 0.278 188 E C -0.724 175.950 176.600 0.123 0.000 1.032 188 E CA -0.167 56.240 56.400 0.012 0.000 0.854 188 E CB 0.487 30.131 29.700 -0.093 0.000 1.046 188 E HN 0.707 nan 8.360 nan 0.000 0.409 189 H N 2.824 121.795 119.070 -0.165 0.000 2.731 189 H HA 0.334 4.886 4.556 -0.008 0.000 0.368 189 H C -1.035 174.107 175.328 -0.311 0.000 1.168 189 H CA -1.078 54.850 56.048 -0.200 0.000 1.181 189 H CB 1.248 30.876 29.762 -0.224 0.000 1.743 189 H HN 0.390 nan 8.280 nan 0.000 0.547 190 F N 1.377 121.293 119.950 -0.057 0.000 2.458 190 F HA 0.332 4.861 4.527 0.004 0.000 0.336 190 F C -0.667 175.084 175.800 -0.082 0.000 1.114 190 F CA -0.629 57.429 58.000 0.097 0.000 0.987 190 F CB 0.803 39.876 39.000 0.122 0.000 1.130 190 F HN 0.269 nan 8.300 nan 0.000 0.458 191 F N 2.701 122.830 119.950 0.298 0.000 2.508 191 F HA 0.425 4.946 4.527 -0.011 0.000 0.325 191 F C -0.460 175.564 175.800 0.374 0.000 1.090 191 F CA -1.312 56.847 58.000 0.265 0.000 0.945 191 F CB 1.420 40.540 39.000 0.200 0.000 1.156 191 F HN 0.255 nan 8.300 nan 0.000 0.463 192 F N 2.463 122.656 119.950 0.404 0.000 2.411 192 F HA 0.280 4.802 4.527 -0.009 0.000 0.350 192 F C 0.535 176.612 175.800 0.462 0.000 1.114 192 F CA -1.308 56.940 58.000 0.413 0.000 1.135 192 F CB 0.658 39.898 39.000 0.400 0.000 1.120 192 F HN 0.440 nan 8.300 nan 0.000 0.495 193 D N 6.113 126.424 120.400 -0.148 0.000 2.688 193 D HA 0.005 4.639 4.640 -0.011 0.000 0.228 193 D C 1.378 177.499 176.300 -0.298 0.000 1.116 193 D CA 0.111 54.056 54.000 -0.092 0.000 1.023 193 D CB -0.266 40.624 40.800 0.149 0.000 1.100 193 D HN 0.642 nan 8.370 nan 0.000 0.487 194 L N 3.122 124.145 121.223 -0.334 0.000 2.081 194 L HA -0.032 4.301 4.340 -0.011 0.000 0.212 194 L C -0.966 176.009 176.870 0.174 0.000 1.080 194 L CA 1.886 56.689 54.840 -0.062 0.000 0.754 194 L CB -1.041 41.172 42.059 0.256 0.000 0.893 194 L HN 0.222 nan 8.230 nan 0.000 0.433 195 P HA -0.126 nan 4.420 nan 0.000 0.218 195 P C 1.553 178.906 177.300 0.089 0.000 1.146 195 P CA 1.600 64.777 63.100 0.128 0.000 0.813 195 P CB -0.060 31.700 31.700 0.101 0.000 0.778 196 S N -2.174 113.547 115.700 0.035 0.000 2.607 196 S HA 0.049 4.513 4.470 -0.011 0.000 0.224 196 S C 0.754 175.137 174.600 -0.361 0.000 0.969 196 S CA 0.651 58.765 58.200 -0.142 0.000 0.927 196 S CB -0.760 62.345 63.200 -0.159 0.000 0.772 196 S HN 0.173 nan 8.310 nan 0.000 0.533 197 F N 0.454 120.381 119.950 -0.039 0.000 2.661 197 F HA 0.308 4.828 4.527 -0.013 0.000 0.306 197 F C 1.988 177.815 175.800 0.045 0.000 1.094 197 F CA -0.347 57.636 58.000 -0.028 0.000 1.254 197 F CB -0.275 38.688 39.000 -0.061 0.000 1.040 197 F HN -0.012 nan 8.300 nan 0.000 0.562 198 S N 0.306 116.127 115.700 0.201 0.000 2.359 198 S HA -0.282 4.181 4.470 -0.011 0.000 0.223 198 S C 2.129 176.766 174.600 0.062 0.000 1.039 198 S CA 1.903 60.221 58.200 0.198 0.000 1.042 198 S CB -0.293 62.999 63.200 0.153 0.000 0.915 198 S HN 0.527 nan 8.310 nan 0.000 0.439 199 E N 0.409 120.618 120.200 0.015 0.000 2.077 199 E HA -0.174 4.169 4.350 -0.011 0.000 0.193 199 E C 2.161 178.763 176.600 0.003 0.000 0.989 199 E CA 0.993 57.375 56.400 -0.031 0.000 0.800 199 E CB -0.166 29.519 29.700 -0.025 0.000 0.746 199 E HN 0.354 nan 8.360 nan 0.000 0.452 200 M N 0.830 120.465 119.600 0.058 0.000 2.117 200 M HA -0.158 4.316 4.480 -0.011 0.000 0.262 200 M C 2.078 178.474 176.300 0.161 0.000 1.065 200 M CA 1.357 56.715 55.300 0.096 0.000 1.114 200 M CB -0.471 32.195 32.600 0.111 0.000 1.361 200 M HN 0.200 nan 8.290 nan 0.000 0.408 201 L N -0.132 121.216 121.223 0.210 0.000 2.083 201 L HA -0.241 4.093 4.340 -0.011 0.000 0.209 201 L C 2.738 179.797 176.870 0.316 0.000 1.083 201 L CA 1.056 56.114 54.840 0.364 0.000 0.752 201 L CB -0.799 41.553 42.059 0.488 0.000 0.899 201 L HN 0.346 nan 8.230 nan 0.000 0.433 202 Q N -0.127 119.638 119.800 -0.058 0.000 2.061 202 Q HA -0.210 4.123 4.340 -0.011 0.000 0.204 202 Q C 2.433 178.390 176.000 -0.072 0.000 0.984 202 Q CA 1.947 57.545 55.803 -0.341 0.000 0.846 202 Q CB -0.336 28.117 28.738 -0.475 0.000 0.902 202 Q HN 0.554 nan 8.270 nan 0.000 0.421 203 A N -0.047 122.777 122.820 0.007 0.000 1.877 203 A HA -0.196 4.118 4.320 -0.011 0.000 0.216 203 A C 1.850 179.503 177.584 0.115 0.000 1.186 203 A CA 1.434 53.496 52.037 0.043 0.000 0.620 203 A CB -1.167 17.865 19.000 0.053 0.000 0.822 203 A HN 0.561 nan 8.150 nan 0.000 0.443 204 W N 1.215 122.513 121.300 -0.003 0.000 2.338 204 W HA -0.157 4.499 4.660 -0.006 0.000 0.304 204 W C 2.225 178.755 176.519 0.018 0.000 1.212 204 W CA 2.464 59.814 57.345 0.008 0.000 1.264 204 W CB -0.735 28.740 29.460 0.025 0.000 1.142 204 W HN 0.270 nan 8.180 nan 0.000 0.512 205 T N 0.748 115.352 114.554 0.083 0.000 2.720 205 T HA -0.207 4.137 4.350 -0.011 0.000 0.268 205 T C 1.509 176.121 174.700 -0.146 0.000 1.037 205 T CA 1.747 63.795 62.100 -0.087 0.000 1.144 205 T CB -0.285 68.698 68.868 0.190 0.000 0.864 205 T HN 0.130 nan 8.240 nan 0.000 0.444 206 R N 1.069 121.520 120.500 -0.081 0.000 2.363 206 R HA 0.233 4.566 4.340 -0.011 0.000 0.236 206 R C 1.234 177.476 176.300 -0.096 0.000 0.966 206 R CA -0.066 55.983 56.100 -0.085 0.000 1.100 206 R CB 0.214 30.477 30.300 -0.063 0.000 1.125 206 R HN 0.079 nan 8.270 nan 0.000 0.514 207 S N 0.498 116.116 115.700 -0.138 0.000 2.763 207 S HA 0.117 4.581 4.470 -0.011 0.000 0.237 207 S C 1.172 175.697 174.600 -0.125 0.000 0.966 207 S CA 0.423 58.553 58.200 -0.116 0.000 1.017 207 S CB 0.652 63.789 63.200 -0.104 0.000 0.780 207 S HN 0.676 nan 8.310 nan 0.000 0.476 208 G N 1.000 109.725 108.800 -0.125 0.000 2.180 208 G HA2 -0.354 3.599 3.960 -0.011 0.000 0.263 208 G HA3 -0.354 3.599 3.960 -0.011 0.000 0.263 208 G C 0.770 175.600 174.900 -0.116 0.000 0.989 208 G CA 0.547 45.584 45.100 -0.106 0.000 0.692 208 G HN 0.678 nan 8.290 nan 0.000 0.526 209 A N -0.652 122.063 122.820 -0.175 0.000 1.909 209 A HA 0.666 4.979 4.320 -0.011 0.000 0.209 209 A C 1.446 178.932 177.584 -0.163 0.000 1.247 209 A CA 0.792 52.731 52.037 -0.163 0.000 0.660 209 A CB 0.009 18.871 19.000 -0.230 0.000 0.910 209 A HN 0.647 nan 8.150 nan 0.000 0.465 210 L N 1.008 122.083 121.223 -0.247 0.000 2.482 210 L HA 0.054 4.388 4.340 -0.011 0.000 0.273 210 L C 0.327 177.117 176.870 -0.133 0.000 1.228 210 L CA -0.285 54.433 54.840 -0.204 0.000 0.827 210 L CB 0.176 42.080 42.059 -0.259 0.000 1.099 210 L HN 0.461 nan 8.230 nan 0.000 0.494 211 Q N 0.946 120.682 119.800 -0.106 0.000 2.364 211 Q HA -0.064 4.270 4.340 -0.011 0.000 0.267 211 Q C 0.943 176.879 176.000 -0.108 0.000 0.999 211 Q CA 0.160 55.904 55.803 -0.099 0.000 0.886 211 Q CB 0.904 29.586 28.738 -0.094 0.000 1.243 211 Q HN 0.524 nan 8.270 nan 0.000 0.415 212 E N 2.300 122.440 120.200 -0.101 0.000 2.049 212 E HA -0.344 3.999 4.350 -0.011 0.000 0.198 212 E C 1.247 177.781 176.600 -0.110 0.000 1.007 212 E CA 1.843 58.183 56.400 -0.099 0.000 0.809 212 E CB 0.191 29.838 29.700 -0.089 0.000 0.749 212 E HN 0.637 nan 8.360 nan 0.000 0.450 213 Q N -0.284 119.448 119.800 -0.114 0.000 2.181 213 Q HA -0.156 4.178 4.340 -0.011 0.000 0.205 213 Q C 2.290 178.196 176.000 -0.157 0.000 0.980 213 Q CA 1.640 57.365 55.803 -0.129 0.000 0.862 213 Q CB 0.086 28.751 28.738 -0.123 0.000 0.905 213 Q HN 0.242 nan 8.270 nan 0.000 0.429 214 V N 0.574 120.402 119.914 -0.143 0.000 2.407 214 V HA -0.184 3.930 4.120 -0.011 0.000 0.245 214 V C 2.238 178.230 176.094 -0.170 0.000 1.041 214 V CA 1.567 63.775 62.300 -0.154 0.000 1.040 214 V CB -0.890 30.870 31.823 -0.104 0.000 0.671 214 V HN 0.374 nan 8.190 nan 0.000 0.455 215 A N 0.531 123.270 122.820 -0.135 0.000 1.940 215 A HA -0.280 4.033 4.320 -0.011 0.000 0.219 215 A C 2.022 179.540 177.584 -0.110 0.000 1.176 215 A CA 2.386 54.360 52.037 -0.105 0.000 0.631 215 A CB -0.854 18.087 19.000 -0.098 0.000 0.814 215 A HN 0.713 nan 8.150 nan 0.000 0.446 216 N N -0.991 117.623 118.700 -0.143 0.000 2.216 216 N HA -0.143 4.591 4.740 -0.011 0.000 0.183 216 N C 1.801 177.162 175.510 -0.249 0.000 1.017 216 N CA 1.226 54.184 53.050 -0.152 0.000 0.861 216 N CB -0.092 38.312 38.487 -0.137 0.000 0.986 216 N HN 0.349 nan 8.380 nan 0.000 0.428 217 K N 1.512 121.690 120.400 -0.369 0.000 2.057 217 K HA 0.022 4.335 4.320 -0.011 0.000 0.207 217 K C 1.823 177.831 176.600 -0.988 0.000 1.049 217 K CA 1.235 57.116 56.287 -0.677 0.000 0.931 217 K CB -0.075 31.974 32.500 -0.751 0.000 0.714 217 K HN 0.119 nan 8.250 nan 0.000 0.440 218 M N 0.161 119.371 119.600 -0.650 0.000 2.159 218 M HA -0.180 4.293 4.480 -0.011 0.000 0.263 218 M C 2.023 178.227 176.300 -0.160 0.000 1.063 218 M CA 1.358 56.426 55.300 -0.386 0.000 1.110 218 M CB -0.252 32.298 32.600 -0.083 0.000 1.374 218 M HN 0.106 nan 8.290 nan 0.000 0.411 219 Q N 0.637 120.439 119.800 0.002 0.000 2.135 219 Q HA -0.180 4.153 4.340 -0.011 0.000 0.204 219 Q C 1.733 177.780 176.000 0.077 0.000 0.981 219 Q CA 1.599 57.507 55.803 0.175 0.000 0.856 219 Q CB -0.403 28.373 28.738 0.062 0.000 0.902 219 Q HN 0.627 nan 8.270 nan 0.000 0.425 220 E N -0.895 119.235 120.200 -0.116 0.000 2.110 220 E HA -0.176 4.168 4.350 -0.011 0.000 0.193 220 E C 1.802 178.429 176.600 0.044 0.000 0.988 220 E CA 0.717 57.060 56.400 -0.096 0.000 0.804 220 E CB -0.061 29.494 29.700 -0.243 0.000 0.745 220 E HN 0.434 nan 8.360 nan 0.000 0.458 221 W N 0.006 121.269 121.300 -0.061 0.000 2.388 221 W HA -0.041 4.613 4.660 -0.009 0.000 0.294 221 W C 1.904 178.367 176.519 -0.093 0.000 1.212 221 W CA 0.515 57.798 57.345 -0.103 0.000 1.271 221 W CB -1.073 28.245 29.460 -0.236 0.000 1.126 221 W HN 0.094 nan 8.180 nan 0.000 0.535 222 F N 0.845 120.922 119.950 0.211 0.000 2.186 222 F HA -0.171 4.349 4.527 -0.012 0.000 0.299 222 F C 2.217 178.074 175.800 0.095 0.000 1.090 222 F CA 1.394 59.467 58.000 0.123 0.000 1.307 222 F CB -0.444 38.602 39.000 0.076 0.000 1.019 222 F HN -0.092 nan 8.300 nan 0.000 0.489 223 E N -0.430 119.928 120.200 0.264 0.000 2.152 223 E HA -0.134 4.209 4.350 -0.011 0.000 0.192 223 E C 2.116 178.798 176.600 0.138 0.000 0.983 223 E CA 1.187 57.683 56.400 0.161 0.000 0.818 223 E CB -0.143 29.622 29.700 0.108 0.000 0.758 223 E HN 0.196 nan 8.360 nan 0.000 0.467 224 S N -0.292 115.501 115.700 0.155 0.000 2.515 224 S HA 0.092 4.555 4.470 -0.011 0.000 0.231 224 S C 0.651 175.326 174.600 0.125 0.000 0.987 224 S CA 0.552 58.831 58.200 0.132 0.000 0.936 224 S CB 0.221 63.514 63.200 0.155 0.000 0.766 224 S HN 0.472 nan 8.310 nan 0.000 0.528 225 G N 1.414 110.305 108.800 0.152 0.000 3.172 225 G HA2 -0.164 3.790 3.960 -0.011 0.000 0.686 225 G HA3 -0.164 3.790 3.960 -0.011 0.000 0.686 225 G C -0.664 174.319 174.900 0.138 0.000 1.009 225 G CA -0.884 44.302 45.100 0.143 0.000 0.787 225 G HN 0.317 nan 8.290 nan 0.000 0.559 226 L N 1.922 123.237 121.223 0.152 0.000 2.417 226 L HA 0.488 4.821 4.340 -0.011 0.000 0.268 226 L C 1.030 177.989 176.870 0.150 0.000 1.158 226 L CA -0.324 54.601 54.840 0.141 0.000 0.819 226 L CB 0.911 43.058 42.059 0.146 0.000 1.112 226 L HN 0.701 nan 8.230 nan 0.000 0.458 227 Q N 1.169 121.079 119.800 0.183 0.000 2.416 227 Q HA 0.379 4.712 4.340 -0.011 0.000 0.279 227 Q C -1.172 174.999 176.000 0.285 0.000 1.101 227 Q CA -0.958 54.962 55.803 0.195 0.000 0.830 227 Q CB 2.318 31.163 28.738 0.178 0.000 1.402 227 Q HN 0.496 nan 8.270 nan 0.000 0.445 228 Q N 0.426 120.386 119.800 0.268 0.000 2.392 228 Q HA 0.069 4.402 4.340 -0.011 0.000 0.262 228 Q C -1.160 175.195 176.000 0.592 0.000 1.003 228 Q CA 0.240 56.264 55.803 0.369 0.000 0.888 228 Q CB 0.721 29.617 28.738 0.265 0.000 1.260 228 Q HN 0.452 nan 8.270 nan 0.000 0.435 229 W N 3.605 125.145 121.300 0.400 0.000 2.376 229 W HA 0.152 4.807 4.660 -0.009 0.000 0.312 229 W C -0.804 175.814 176.519 0.165 0.000 1.060 229 W CA -1.185 56.313 57.345 0.255 0.000 1.221 229 W CB 0.929 30.364 29.460 -0.041 0.000 1.281 229 W HN 0.490 nan 8.180 nan 0.000 0.456 230 D N 6.446 126.780 120.400 -0.109 0.000 2.342 230 D HA -0.005 4.628 4.640 -0.011 0.000 0.260 230 D C 0.945 176.749 176.300 -0.827 0.000 1.278 230 D CA 0.262 53.834 54.000 -0.713 0.000 0.910 230 D CB 0.378 40.872 40.800 -0.511 0.000 1.079 230 D HN 0.612 nan 8.370 nan 0.000 0.496 231 I N 0.958 121.121 120.570 -0.677 0.000 3.914 231 I HA 0.183 4.347 4.170 -0.011 0.000 0.333 231 I C -0.002 175.939 176.117 -0.293 0.000 1.449 231 I CA -0.576 60.377 61.300 -0.579 0.000 1.135 231 I CB 0.119 37.846 38.000 -0.454 0.000 1.073 231 I HN 0.074 nan 8.210 nan 0.000 0.401 232 S N 0.866 116.329 115.700 -0.395 0.000 2.536 232 S HA 0.747 5.210 4.470 -0.011 0.000 0.298 232 S C -0.413 173.802 174.600 -0.640 0.000 1.083 232 S CA -0.824 57.124 58.200 -0.419 0.000 0.995 232 S CB 2.590 65.656 63.200 -0.223 0.000 1.058 232 S HN 0.221 nan 8.310 nan 0.000 0.488 233 R N 1.164 121.329 120.500 -0.560 0.000 2.725 233 R HA 0.496 4.829 4.340 -0.011 0.000 0.277 233 R C -1.594 174.512 176.300 -0.323 0.000 0.987 233 R CA -0.535 55.246 56.100 -0.531 0.000 0.901 233 R CB 1.594 31.416 30.300 -0.797 0.000 1.207 233 R HN 0.782 nan 8.270 nan 0.000 0.463 234 D N 0.439 120.755 120.400 -0.140 0.000 2.253 234 D HA 0.461 5.095 4.640 -0.011 0.000 0.249 234 D C -0.029 176.292 176.300 0.035 0.000 1.049 234 D CA -0.273 53.733 54.000 0.010 0.000 0.929 234 D CB 1.098 41.940 40.800 0.069 0.000 1.176 234 D HN 0.539 nan 8.370 nan 0.000 0.437 235 A N 1.846 124.732 122.820 0.110 0.000 2.425 235 A HA 0.377 4.690 4.320 -0.011 0.000 0.242 235 A C -1.896 175.702 177.584 0.024 0.000 1.077 235 A CA -0.891 51.169 52.037 0.039 0.000 0.781 235 A CB -0.290 18.825 19.000 0.193 0.000 1.020 235 A HN 0.495 nan 8.150 nan 0.000 0.494 236 P HA 0.412 nan 4.420 nan 0.000 0.281 236 P C -1.535 175.696 177.300 -0.115 0.000 1.252 236 P CA 0.240 63.293 63.100 -0.078 0.000 0.778 236 P CB 0.618 32.289 31.700 -0.048 0.000 0.895 237 Y N 2.361 122.341 120.300 -0.532 0.000 2.482 237 Y HA 0.401 4.944 4.550 -0.012 0.000 0.334 237 Y C -1.660 173.914 175.900 -0.544 0.000 1.091 237 Y CA -1.335 56.446 58.100 -0.531 0.000 1.027 237 Y CB 1.661 39.741 38.460 -0.634 0.000 1.306 237 Y HN 0.251 nan 8.280 nan 0.000 0.446 238 F N 5.769 125.310 119.950 -0.683 0.000 2.377 238 F HA 0.690 5.215 4.527 -0.003 0.000 0.360 238 F C 0.166 175.634 175.800 -0.554 0.000 1.147 238 F CA 0.314 58.007 58.000 -0.511 0.000 1.170 238 F CB -0.045 38.681 39.000 -0.457 0.000 1.339 238 F HN 0.620 nan 8.300 nan 0.000 0.552 239 G N 4.334 112.663 108.800 -0.785 0.000 2.435 239 G HA2 0.254 4.208 3.960 -0.011 0.000 0.296 239 G HA3 0.254 4.208 3.960 -0.011 0.000 0.296 239 G C -1.719 172.920 174.900 -0.434 0.000 1.240 239 G CA -0.915 43.559 45.100 -1.044 0.000 0.872 239 G HN 0.271 nan 8.290 nan 0.000 0.480 240 F N 1.549 121.440 119.950 -0.097 0.000 2.408 240 F HA 0.400 4.940 4.527 0.022 0.000 0.344 240 F C 0.805 176.482 175.800 -0.206 0.000 1.112 240 F CA -0.675 57.321 58.000 -0.006 0.000 1.096 240 F CB 1.547 40.656 39.000 0.182 0.000 1.129 240 F HN 0.209 nan 8.300 nan 0.000 0.486 241 E N 3.563 123.627 120.200 -0.226 0.000 2.360 241 E HA 0.201 4.544 4.350 -0.011 0.000 0.269 241 E C -0.389 175.760 176.600 -0.752 0.000 1.022 241 E CA -0.299 55.656 56.400 -0.741 0.000 0.887 241 E CB 1.307 30.631 29.700 -0.626 0.000 0.990 241 E HN 0.448 nan 8.360 nan 0.000 0.426 242 I N 4.800 124.739 120.570 -1.051 0.000 2.416 242 I HA 0.108 4.271 4.170 -0.011 0.000 0.288 242 I C -2.051 173.671 176.117 -0.658 0.000 1.051 242 I CA -2.070 58.475 61.300 -1.258 0.000 1.375 242 I CB 0.399 37.506 38.000 -1.489 0.000 1.407 242 I HN 0.167 nan 8.210 nan 0.000 0.516 243 P HA 0.053 nan 4.420 nan 0.000 0.266 243 P C -0.229 176.993 177.300 -0.130 0.000 1.195 243 P CA 0.297 63.294 63.100 -0.171 0.000 0.768 243 P CB 0.225 31.919 31.700 -0.010 0.000 0.838 244 N N 0.079 118.726 118.700 -0.089 0.000 2.800 244 N HA -0.206 4.527 4.740 -0.011 0.000 0.250 244 N C -0.474 175.011 175.510 -0.042 0.000 1.078 244 N CA 0.684 53.713 53.050 -0.036 0.000 0.804 244 N CB -1.278 37.226 38.487 0.029 0.000 1.135 244 N HN 0.504 nan 8.380 nan 0.000 0.565 245 A N -0.162 122.574 122.820 -0.140 0.000 3.127 245 A HA 0.491 4.805 4.320 -0.011 0.000 0.319 245 A C -2.685 174.806 177.584 -0.155 0.000 1.104 245 A CA -0.967 51.006 52.037 -0.106 0.000 0.802 245 A CB 0.776 19.636 19.000 -0.233 0.000 1.193 245 A HN -0.084 nan 8.150 nan 0.000 0.479 246 P HA 0.273 nan 4.420 nan 0.000 0.261 246 P C 1.228 178.481 177.300 -0.078 0.000 1.183 246 P CA 2.195 65.236 63.100 -0.099 0.000 0.761 246 P CB 0.767 32.439 31.700 -0.046 0.000 0.785 247 G N 1.525 110.259 108.800 -0.109 0.000 2.179 247 G HA2 -0.207 3.746 3.960 -0.011 0.000 0.260 247 G HA3 -0.207 3.746 3.960 -0.011 0.000 0.260 247 G C 0.017 174.916 174.900 -0.002 0.000 0.977 247 G CA -0.130 44.967 45.100 -0.006 0.000 0.641 247 G HN 0.490 nan 8.290 nan 0.000 0.533 248 K N -0.142 120.140 120.400 -0.197 0.000 2.164 248 K HA 0.728 5.042 4.320 -0.011 0.000 0.258 248 K C -0.891 175.388 176.600 -0.536 0.000 0.951 248 K CA -0.651 55.502 56.287 -0.224 0.000 0.844 248 K CB 1.611 33.992 32.500 -0.199 0.000 1.099 248 K HN 0.206 nan 8.250 nan 0.000 0.435 249 Y N 0.290 120.308 120.300 -0.470 0.000 2.536 249 Y HA 0.398 4.947 4.550 -0.001 0.000 0.347 249 Y C 0.053 175.593 175.900 -0.600 0.000 1.000 249 Y CA -1.066 56.712 58.100 -0.536 0.000 1.051 249 Y CB 1.232 39.450 38.460 -0.404 0.000 1.259 249 Y HN 0.376 nan 8.280 nan 0.000 0.468 250 F N 1.989 121.820 119.950 -0.198 0.000 2.495 250 F HA 0.078 4.583 4.527 -0.036 0.000 0.365 250 F C 0.245 175.933 175.800 -0.186 0.000 1.090 250 F CA -0.438 57.428 58.000 -0.223 0.000 1.235 250 F CB 0.265 39.187 39.000 -0.130 0.000 1.119 250 F HN 0.422 nan 8.300 nan 0.000 0.562 251 Y N 3.808 124.021 120.300 -0.144 0.000 2.597 251 Y HA -0.015 4.527 4.550 -0.013 0.000 0.336 251 Y C 1.136 177.076 175.900 0.066 0.000 1.216 251 Y CA -0.206 57.812 58.100 -0.137 0.000 1.463 251 Y CB 0.590 38.931 38.460 -0.199 0.000 1.303 251 Y HN 0.468 nan 8.280 nan 0.000 0.576 252 V N 7.142 126.976 119.914 -0.133 0.000 2.317 252 V HA -0.325 3.788 4.120 -0.011 0.000 0.251 252 V C 1.568 177.393 176.094 -0.448 0.000 1.065 252 V CA 2.426 64.582 62.300 -0.240 0.000 1.049 252 V CB -0.721 30.989 31.823 -0.189 0.000 0.651 252 V HN 0.946 nan 8.190 nan 0.000 0.450 253 W N -0.942 119.906 121.300 -0.754 0.000 2.721 253 W HA 0.016 4.669 4.660 -0.012 0.000 0.245 253 W C 2.142 178.661 176.519 -0.000 0.000 1.276 253 W CA 0.595 57.735 57.345 -0.342 0.000 1.342 253 W CB 0.110 29.502 29.460 -0.113 0.000 1.135 253 W HN 0.233 nan 8.180 nan 0.000 0.654 254 L N 0.996 122.269 121.223 0.083 0.000 2.102 254 L HA -0.098 4.236 4.340 -0.011 0.000 0.202 254 L C 1.747 178.574 176.870 -0.071 0.000 1.076 254 L CA 2.585 57.445 54.840 0.032 0.000 0.761 254 L CB -1.235 40.717 42.059 -0.179 0.000 0.921 254 L HN 0.081 nan 8.230 nan 0.000 0.444 255 D N -0.283 120.044 120.400 -0.123 0.000 2.289 255 D HA -0.044 4.590 4.640 -0.011 0.000 0.207 255 D C 1.915 178.060 176.300 -0.259 0.000 0.966 255 D CA 0.975 54.899 54.000 -0.127 0.000 0.868 255 D CB -0.039 40.786 40.800 0.041 0.000 0.943 255 D HN 0.244 nan 8.370 nan 0.000 0.514 256 A N 1.945 124.536 122.820 -0.381 0.000 1.851 256 A HA -0.093 4.220 4.320 -0.011 0.000 0.216 256 A C 0.265 177.400 177.584 -0.748 0.000 1.195 256 A CA 1.957 53.629 52.037 -0.608 0.000 0.622 256 A CB -1.798 16.670 19.000 -0.886 0.000 0.831 256 A HN 0.362 nan 8.150 nan 0.000 0.444 257 P HA -0.091 nan 4.420 nan 0.000 0.221 257 P C 1.369 178.042 177.300 -1.045 0.000 1.150 257 P CA 0.957 63.297 63.100 -1.267 0.000 0.800 257 P CB -0.221 30.587 31.700 -1.487 0.000 0.787 258 I N -0.134 120.105 120.570 -0.552 0.000 2.756 258 I HA -0.099 4.065 4.170 -0.011 0.000 0.262 258 I C 2.490 178.465 176.117 -0.237 0.000 1.225 258 I CA 1.178 62.340 61.300 -0.231 0.000 1.472 258 I CB -1.007 36.924 38.000 -0.116 0.000 1.094 258 I HN -0.009 nan 8.210 nan 0.000 0.454 259 G N 0.074 108.652 108.800 -0.370 0.000 2.470 259 G HA2 -0.227 3.727 3.960 -0.011 0.000 0.220 259 G HA3 -0.227 3.727 3.960 -0.011 0.000 0.220 259 G C 1.424 176.226 174.900 -0.165 0.000 1.121 259 G CA 0.393 45.320 45.100 -0.289 0.000 0.766 259 G HN 0.382 nan 8.290 nan 0.000 0.553 260 Y N 0.113 120.343 120.300 -0.117 0.000 2.163 260 Y HA -0.053 4.490 4.550 -0.011 0.000 0.288 260 Y C 3.082 179.063 175.900 0.136 0.000 1.136 260 Y CA 0.998 59.139 58.100 0.068 0.000 1.147 260 Y CB -0.152 38.437 38.460 0.215 0.000 0.987 260 Y HN 0.114 nan 8.280 nan 0.000 0.509 261 M N -0.451 119.196 119.600 0.078 0.000 2.132 261 M HA -0.131 4.343 4.480 -0.011 0.000 0.263 261 M C 2.528 178.896 176.300 0.113 0.000 1.065 261 M CA 1.712 56.914 55.300 -0.163 0.000 1.122 261 M CB -0.752 31.505 32.600 -0.572 0.000 1.365 261 M HN 0.366 nan 8.290 nan 0.000 0.411 262 G N -0.741 108.076 108.800 0.028 0.000 2.422 262 G HA2 -0.226 3.728 3.960 -0.011 0.000 0.218 262 G HA3 -0.226 3.728 3.960 -0.011 0.000 0.218 262 G C 1.635 176.593 174.900 0.097 0.000 1.146 262 G CA 1.264 46.385 45.100 0.036 0.000 0.769 262 G HN 0.456 nan 8.290 nan 0.000 0.547 263 S N -0.692 115.102 115.700 0.156 0.000 2.402 263 S HA -0.041 4.422 4.470 -0.011 0.000 0.229 263 S C 1.993 176.688 174.600 0.158 0.000 1.021 263 S CA 0.987 59.263 58.200 0.126 0.000 0.974 263 S CB -0.335 62.956 63.200 0.151 0.000 0.800 263 S HN 0.309 nan 8.310 nan 0.000 0.484 264 F N 2.293 122.337 119.950 0.156 0.000 2.206 264 F HA 0.205 4.724 4.527 -0.013 0.000 0.298 264 F C 2.137 178.064 175.800 0.212 0.000 1.090 264 F CA 1.466 59.598 58.000 0.219 0.000 1.323 264 F CB -0.443 38.799 39.000 0.403 0.000 1.028 264 F HN 0.137 nan 8.300 nan 0.000 0.492 265 K N 0.229 120.732 120.400 0.172 0.000 2.057 265 K HA -0.266 4.047 4.320 -0.011 0.000 0.207 265 K C 2.044 178.517 176.600 -0.211 0.000 1.049 265 K CA 1.715 57.929 56.287 -0.121 0.000 0.931 265 K CB -0.407 31.863 32.500 -0.382 0.000 0.714 265 K HN 0.287 nan 8.250 nan 0.000 0.440 266 N N 0.647 119.209 118.700 -0.231 0.000 2.069 266 N HA -0.206 4.528 4.740 -0.011 0.000 0.191 266 N C 1.763 177.125 175.510 -0.248 0.000 1.031 266 N CA 1.237 54.090 53.050 -0.330 0.000 0.852 266 N CB -0.211 37.827 38.487 -0.749 0.000 1.018 266 N HN 0.185 nan 8.380 nan 0.000 0.423 267 L N 0.318 121.411 121.223 -0.217 0.000 2.017 267 L HA -0.117 4.217 4.340 -0.011 0.000 0.208 267 L C 2.161 178.904 176.870 -0.213 0.000 1.073 267 L CA 1.609 56.346 54.840 -0.172 0.000 0.745 267 L CB -1.078 40.910 42.059 -0.117 0.000 0.894 267 L HN 0.332 nan 8.230 nan 0.000 0.432 268 C N -0.070 119.030 119.300 -0.334 0.000 2.429 268 C HA -0.146 4.308 4.460 -0.011 0.000 0.277 268 C C 2.358 177.261 174.990 -0.144 0.000 1.262 268 C CA 0.865 59.724 59.018 -0.266 0.000 1.733 268 C CB -1.147 26.422 27.740 -0.285 0.000 2.010 268 C HN 0.595 nan 8.230 nan 0.000 0.483 269 D N 0.678 120.990 120.400 -0.146 0.000 2.144 269 D HA -0.100 4.533 4.640 -0.011 0.000 0.199 269 D C 2.196 178.449 176.300 -0.078 0.000 0.984 269 D CA 1.071 55.008 54.000 -0.105 0.000 0.834 269 D CB -0.408 40.321 40.800 -0.118 0.000 0.955 269 D HN 0.542 nan 8.370 nan 0.000 0.465 270 K N 0.347 120.695 120.400 -0.086 0.000 2.148 270 K HA -0.013 4.301 4.320 -0.011 0.000 0.204 270 K C 1.987 178.567 176.600 -0.034 0.000 1.050 270 K CA 0.669 56.925 56.287 -0.053 0.000 0.942 270 K CB 0.048 32.518 32.500 -0.049 0.000 0.724 270 K HN 0.047 nan 8.250 nan 0.000 0.446 271 R N -0.286 120.188 120.500 -0.042 0.000 2.299 271 R HA 0.020 4.354 4.340 -0.011 0.000 0.197 271 R C 0.877 177.169 176.300 -0.013 0.000 0.971 271 R CA 0.507 56.595 56.100 -0.020 0.000 1.030 271 R CB 0.274 30.561 30.300 -0.022 0.000 0.932 271 R HN 0.338 nan 8.270 nan 0.000 0.477 272 G N 1.870 110.656 108.800 -0.023 0.000 2.198 272 G HA2 -0.272 3.682 3.960 -0.011 0.000 0.260 272 G HA3 -0.272 3.682 3.960 -0.011 0.000 0.260 272 G C -0.541 174.357 174.900 -0.003 0.000 1.025 272 G CA 0.366 45.458 45.100 -0.013 0.000 0.769 272 G HN 0.359 nan 8.290 nan 0.000 0.507 273 D N 0.484 120.877 120.400 -0.011 0.000 2.347 273 D HA 0.486 5.119 4.640 -0.011 0.000 0.235 273 D C 1.484 177.798 176.300 0.022 0.000 1.149 273 D CA 0.224 54.231 54.000 0.010 0.000 0.850 273 D CB 0.806 41.605 40.800 -0.002 0.000 1.061 273 D HN 0.277 nan 8.370 nan 0.000 0.487 274 S N 1.729 117.456 115.700 0.046 0.000 2.557 274 S HA 0.032 4.496 4.470 -0.011 0.000 0.223 274 S C 1.382 176.047 174.600 0.108 0.000 0.969 274 S CA 0.317 58.554 58.200 0.061 0.000 0.927 274 S CB -0.037 63.190 63.200 0.044 0.000 0.806 274 S HN 0.341 nan 8.310 nan 0.000 0.489 275 V N -2.687 117.305 119.914 0.129 0.000 3.359 275 V HA 0.280 4.394 4.120 -0.011 0.000 0.245 275 V C 2.008 178.247 176.094 0.241 0.000 1.247 275 V CA 0.763 63.162 62.300 0.165 0.000 1.145 275 V CB -0.615 31.286 31.823 0.129 0.000 0.906 275 V HN 0.315 nan 8.190 nan 0.000 0.464 276 S N 0.961 116.814 115.700 0.256 0.000 2.370 276 S HA -0.135 4.329 4.470 -0.011 0.000 0.226 276 S C 1.589 176.531 174.600 0.571 0.000 1.033 276 S CA 2.304 60.745 58.200 0.401 0.000 1.011 276 S CB -0.642 62.744 63.200 0.311 0.000 0.852 276 S HN 0.707 nan 8.310 nan 0.000 0.457 277 F N 2.784 122.939 119.950 0.342 0.000 2.065 277 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 277 F C 1.998 178.159 175.800 0.602 0.000 1.112 277 F CA 1.814 60.133 58.000 0.531 0.000 1.212 277 F CB -0.349 38.813 39.000 0.270 0.000 0.975 277 F HN 0.142 nan 8.300 nan 0.000 0.476 278 D N 0.035 120.749 120.400 0.524 0.000 2.178 278 D HA -0.150 4.483 4.640 -0.011 0.000 0.202 278 D C 2.098 178.554 176.300 0.260 0.000 0.974 278 D CA 1.299 55.532 54.000 0.388 0.000 0.841 278 D CB -0.389 40.608 40.800 0.328 0.000 0.953 278 D HN 0.531 nan 8.370 nan 0.000 0.478 279 E N -0.349 120.009 120.200 0.264 0.000 2.153 279 E HA -0.168 4.176 4.350 -0.011 0.000 0.194 279 E C 1.629 178.244 176.600 0.025 0.000 0.988 279 E CA 0.740 57.224 56.400 0.141 0.000 0.811 279 E CB -0.036 29.755 29.700 0.151 0.000 0.746 279 E HN 0.412 nan 8.360 nan 0.000 0.466 280 Y N -1.802 118.476 120.300 -0.037 0.000 2.448 280 Y HA -0.047 4.496 4.550 -0.012 0.000 0.289 280 Y C 1.298 176.845 175.900 -0.588 0.000 1.114 280 Y CA 0.555 58.446 58.100 -0.348 0.000 1.235 280 Y CB 0.164 38.313 38.460 -0.518 0.000 1.045 280 Y HN 0.078 nan 8.280 nan 0.000 0.554 281 W N 0.902 122.166 121.300 -0.061 0.000 3.058 281 W HA 0.186 4.847 4.660 0.001 0.000 0.306 281 W C 0.515 177.130 176.519 0.160 0.000 1.188 281 W CA -0.502 56.811 57.345 -0.054 0.000 1.651 281 W CB 0.156 29.428 29.460 -0.313 0.000 1.051 281 W HN -0.278 nan 8.180 nan 0.000 0.592 282 K N 1.341 121.898 120.400 0.262 0.000 2.380 282 K HA 0.067 4.380 4.320 -0.011 0.000 0.267 282 K C 1.135 177.783 176.600 0.080 0.000 0.990 282 K CA -0.120 56.268 56.287 0.168 0.000 0.946 282 K CB 1.054 33.615 32.500 0.103 0.000 0.937 282 K HN -0.066 nan 8.250 nan 0.000 0.491 283 K N 0.898 121.317 120.400 0.031 0.000 2.059 283 K HA -0.227 4.086 4.320 -0.011 0.000 0.212 283 K C 0.250 176.840 176.600 -0.018 0.000 1.050 283 K CA 2.226 58.513 56.287 0.001 0.000 0.927 283 K CB -0.039 32.449 32.500 -0.019 0.000 0.714 283 K HN 0.667 nan 8.250 nan 0.000 0.447 284 D N 0.709 121.098 120.400 -0.019 0.000 2.706 284 D HA 0.050 4.684 4.640 -0.011 0.000 0.236 284 D C -0.688 175.580 176.300 -0.053 0.000 1.231 284 D CA 0.094 54.075 54.000 -0.032 0.000 0.828 284 D CB 0.348 41.135 40.800 -0.022 0.000 1.015 284 D HN 0.096 nan 8.370 nan 0.000 0.484 285 S N -0.387 115.269 115.700 -0.074 0.000 2.560 285 S HA 0.056 4.520 4.470 -0.011 0.000 0.284 285 S C 1.514 176.020 174.600 -0.155 0.000 1.327 285 S CA -0.024 58.100 58.200 -0.126 0.000 1.055 285 S CB 0.664 63.754 63.200 -0.183 0.000 0.868 285 S HN 0.346 nan 8.310 nan 0.000 0.506 286 T N 2.004 116.455 114.554 -0.172 0.000 3.069 286 T HA 0.495 4.839 4.350 -0.011 0.000 0.252 286 T C 0.547 175.107 174.700 -0.234 0.000 1.053 286 T CA 0.098 62.099 62.100 -0.164 0.000 0.964 286 T CB -0.020 68.776 68.868 -0.120 0.000 1.005 286 T HN 0.717 nan 8.240 nan 0.000 0.532 287 A N 1.368 123.977 122.820 -0.352 0.000 2.332 287 A HA 0.542 4.856 4.320 -0.011 0.000 0.258 287 A C -0.008 177.331 177.584 -0.408 0.000 1.087 287 A CA -0.639 51.106 52.037 -0.487 0.000 0.802 287 A CB 0.343 18.768 19.000 -0.957 0.000 1.042 287 A HN 0.548 nan 8.150 nan 0.000 0.489 288 E N -0.371 119.611 120.200 -0.363 0.000 2.204 288 E HA 0.472 4.816 4.350 -0.011 0.000 0.276 288 E C -1.327 174.909 176.600 -0.607 0.000 0.974 288 E CA -0.565 55.558 56.400 -0.462 0.000 0.815 288 E CB 1.823 31.348 29.700 -0.293 0.000 1.119 288 E HN 0.414 nan 8.360 nan 0.000 0.393 289 L N 3.844 124.551 121.223 -0.859 0.000 2.343 289 L HA 0.416 4.749 4.340 -0.011 0.000 0.278 289 L C -1.964 174.305 176.870 -1.002 0.000 0.996 289 L CA -0.450 53.913 54.840 -0.795 0.000 0.831 289 L CB 0.488 42.104 42.059 -0.738 0.000 1.232 289 L HN 0.467 nan 8.230 nan 0.000 0.413 290 Y N 3.160 123.187 120.300 -0.455 0.000 2.425 290 Y HA 0.558 5.102 4.550 -0.009 0.000 0.344 290 Y C -0.553 175.015 175.900 -0.554 0.000 0.969 290 Y CA -0.631 57.088 58.100 -0.636 0.000 1.052 290 Y CB 1.914 40.002 38.460 -0.619 0.000 1.215 290 Y HN 0.574 nan 8.280 nan 0.000 0.451 291 H N 2.486 121.408 119.070 -0.247 0.000 2.539 291 H HA 0.368 4.917 4.556 -0.012 0.000 0.332 291 H C -1.458 173.756 175.328 -0.190 0.000 1.031 291 H CA -0.791 55.168 56.048 -0.149 0.000 1.206 291 H CB 1.139 30.859 29.762 -0.069 0.000 1.446 291 H HN 0.484 nan 8.280 nan 0.000 0.496 292 F N 4.976 124.981 119.950 0.091 0.000 2.411 292 F HA 0.361 4.881 4.527 -0.012 0.000 0.355 292 F C 0.408 176.253 175.800 0.075 0.000 1.117 292 F CA -0.579 57.487 58.000 0.109 0.000 1.139 292 F CB 0.579 39.649 39.000 0.117 0.000 1.120 292 F HN 0.378 nan 8.300 nan 0.000 0.493 293 I N -0.228 120.447 120.570 0.176 0.000 3.102 293 I HA 0.879 5.042 4.170 -0.011 0.000 0.310 293 I C -0.202 175.798 176.117 -0.195 0.000 1.246 293 I CA -1.250 60.068 61.300 0.030 0.000 0.979 293 I CB 1.790 39.657 38.000 -0.222 0.000 1.267 293 I HN 0.550 nan 8.210 nan 0.000 0.451 294 G N 1.363 110.036 108.800 -0.211 0.000 2.504 294 G HA2 0.314 4.267 3.960 -0.011 0.000 0.288 294 G HA3 0.314 4.267 3.960 -0.011 0.000 0.288 294 G C 0.439 175.264 174.900 -0.125 0.000 1.182 294 G CA -0.586 44.246 45.100 -0.447 0.000 0.894 294 G HN 0.948 nan 8.290 nan 0.000 0.521 295 K N -0.594 119.736 120.400 -0.117 0.000 2.442 295 K HA -0.089 4.225 4.320 -0.011 0.000 0.198 295 K C 1.017 177.701 176.600 0.139 0.000 1.042 295 K CA 1.535 57.801 56.287 -0.034 0.000 0.958 295 K CB 0.084 32.479 32.500 -0.175 0.000 0.766 295 K HN 0.517 nan 8.250 nan 0.000 0.474 296 D N 2.034 122.595 120.400 0.269 0.000 2.347 296 D HA -0.107 4.526 4.640 -0.011 0.000 0.215 296 D C 1.519 178.010 176.300 0.319 0.000 0.976 296 D CA 0.473 54.667 54.000 0.323 0.000 0.884 296 D CB -0.134 40.899 40.800 0.389 0.000 0.915 296 D HN 0.658 nan 8.370 nan 0.000 0.526 297 I N -2.868 117.891 120.570 0.315 0.000 3.833 297 I HA 0.218 4.382 4.170 -0.011 0.000 0.328 297 I C 0.936 177.304 176.117 0.419 0.000 1.554 297 I CA -0.485 61.073 61.300 0.430 0.000 1.116 297 I CB 0.689 38.978 38.000 0.482 0.000 1.182 297 I HN -0.311 nan 8.210 nan 0.000 0.459 298 V N 0.693 120.781 119.914 0.290 0.000 2.515 298 V HA -0.272 3.842 4.120 -0.011 0.000 0.250 298 V C 2.293 178.485 176.094 0.164 0.000 1.058 298 V CA 2.064 64.531 62.300 0.279 0.000 1.064 298 V CB -0.832 31.183 31.823 0.320 0.000 0.675 298 V HN 0.629 nan 8.190 nan 0.000 0.461 299 Y N 0.358 120.491 120.300 -0.278 0.000 2.128 299 Y HA -0.260 4.282 4.550 -0.012 0.000 0.284 299 Y C 2.171 177.581 175.900 -0.816 0.000 1.154 299 Y CA 2.012 59.535 58.100 -0.962 0.000 1.149 299 Y CB -0.323 37.252 38.460 -1.474 0.000 0.976 299 Y HN 0.268 nan 8.280 nan 0.000 0.505 300 F N -1.459 118.296 119.950 -0.324 0.000 2.186 300 F HA -0.225 4.295 4.527 -0.012 0.000 0.299 300 F C 2.435 178.147 175.800 -0.147 0.000 1.090 300 F CA 1.669 59.488 58.000 -0.302 0.000 1.307 300 F CB -0.603 38.060 39.000 -0.561 0.000 1.019 300 F HN 0.195 nan 8.300 nan 0.000 0.489 301 H N -1.192 117.998 119.070 0.201 0.000 2.512 301 H HA 0.048 4.599 4.556 -0.009 0.000 0.279 301 H C 2.168 177.692 175.328 0.327 0.000 0.999 301 H CA 1.416 57.648 56.048 0.306 0.000 1.283 301 H CB 0.090 30.011 29.762 0.264 0.000 1.421 301 H HN 0.297 nan 8.280 nan 0.000 0.554 302 S N -0.597 115.250 115.700 0.244 0.000 2.502 302 S HA 0.146 4.609 4.470 -0.011 0.000 0.215 302 S C 1.678 176.319 174.600 0.068 0.000 1.009 302 S CA -0.197 58.167 58.200 0.274 0.000 0.908 302 S CB 0.219 63.567 63.200 0.246 0.000 0.801 302 S HN 0.148 nan 8.310 nan 0.000 0.505 303 L N -1.309 119.758 121.223 -0.260 0.000 3.031 303 L HA 0.408 4.741 4.340 -0.011 0.000 0.167 303 L C 1.829 178.580 176.870 -0.197 0.000 1.203 303 L CA 0.104 54.703 54.840 -0.403 0.000 0.857 303 L CB -0.640 40.806 42.059 -1.021 0.000 1.368 303 L HN 0.096 nan 8.230 nan 0.000 0.534 304 F N 0.383 120.188 119.950 -0.241 0.000 2.043 304 F HA -0.312 4.210 4.527 -0.008 0.000 0.297 304 F C 2.427 178.238 175.800 0.019 0.000 1.121 304 F CA 1.589 59.518 58.000 -0.118 0.000 1.199 304 F CB -1.166 37.564 39.000 -0.449 0.000 0.968 304 F HN 0.271 nan 8.300 nan 0.000 0.478 305 W N 2.341 123.663 121.300 0.037 0.000 2.332 305 W HA -0.202 4.448 4.660 -0.018 0.000 0.321 305 W C -0.835 175.630 176.519 -0.090 0.000 1.219 305 W CA 1.318 58.652 57.345 -0.018 0.000 1.277 305 W CB -1.501 27.953 29.460 -0.011 0.000 1.161 305 W HN 0.001 nan 8.180 nan 0.000 0.476 306 P HA -0.149 nan 4.420 nan 0.000 0.218 306 P C 1.456 178.467 177.300 -0.482 0.000 1.149 306 P CA 2.940 65.691 63.100 -0.582 0.000 0.817 306 P CB -0.470 30.753 31.700 -0.796 0.000 0.785 307 A N -1.093 121.511 122.820 -0.360 0.000 1.897 307 A HA -0.142 4.171 4.320 -0.011 0.000 0.215 307 A C 2.144 179.355 177.584 -0.621 0.000 1.181 307 A CA 1.543 53.209 52.037 -0.619 0.000 0.620 307 A CB -1.370 17.348 19.000 -0.470 0.000 0.821 307 A HN 0.082 nan 8.150 nan 0.000 0.443 308 M N -0.496 118.856 119.600 -0.414 0.000 2.108 308 M HA -0.134 4.340 4.480 -0.011 0.000 0.261 308 M C 2.070 178.226 176.300 -0.241 0.000 1.066 308 M CA 1.440 56.477 55.300 -0.439 0.000 1.107 308 M CB -0.531 31.909 32.600 -0.266 0.000 1.356 308 M HN 0.366 nan 8.290 nan 0.000 0.406 309 L N -0.553 120.473 121.223 -0.327 0.000 2.027 309 L HA -0.200 4.133 4.340 -0.011 0.000 0.206 309 L C 2.505 179.341 176.870 -0.055 0.000 1.074 309 L CA 1.247 55.963 54.840 -0.206 0.000 0.745 309 L CB -0.620 41.165 42.059 -0.457 0.000 0.898 309 L HN 0.252 nan 8.230 nan 0.000 0.433 310 E N 0.615 120.723 120.200 -0.154 0.000 2.058 310 E HA -0.190 4.153 4.350 -0.011 0.000 0.194 310 E C 2.081 178.760 176.600 0.132 0.000 0.997 310 E CA 1.549 57.938 56.400 -0.018 0.000 0.801 310 E CB -0.395 29.314 29.700 0.015 0.000 0.746 310 E HN 0.344 nan 8.360 nan 0.000 0.450 311 G N -0.920 107.956 108.800 0.127 0.000 2.559 311 G HA2 -0.166 3.787 3.960 -0.011 0.000 0.216 311 G HA3 -0.166 3.787 3.960 -0.011 0.000 0.216 311 G C 1.176 176.285 174.900 0.347 0.000 1.126 311 G CA 0.905 46.198 45.100 0.322 0.000 0.778 311 G HN 0.355 nan 8.290 nan 0.000 0.543 312 S N -1.197 114.626 115.700 0.205 0.000 2.602 312 S HA 0.207 4.670 4.470 -0.011 0.000 0.240 312 S C 0.611 175.178 174.600 -0.055 0.000 0.992 312 S CA 0.110 58.413 58.200 0.171 0.000 0.971 312 S CB -0.411 62.966 63.200 0.295 0.000 0.855 312 S HN 0.468 nan 8.310 nan 0.000 0.481 313 N N -0.012 118.661 118.700 -0.045 0.000 2.776 313 N HA -0.155 4.579 4.740 -0.011 0.000 0.249 313 N C -1.271 174.035 175.510 -0.339 0.000 1.111 313 N CA 0.246 53.188 53.050 -0.180 0.000 0.711 313 N CB -1.051 37.297 38.487 -0.232 0.000 1.065 313 N HN 0.538 nan 8.380 nan 0.000 0.556 314 F N 0.352 120.320 119.950 0.030 0.000 2.575 314 F HA 0.515 5.027 4.527 -0.025 0.000 0.330 314 F C 0.866 176.650 175.800 -0.027 0.000 1.056 314 F CA -1.100 56.927 58.000 0.045 0.000 0.964 314 F CB 0.846 39.890 39.000 0.073 0.000 1.258 314 F HN -0.009 nan 8.300 nan 0.000 0.484 315 R N 1.026 121.650 120.500 0.207 0.000 2.679 315 R HA 0.422 4.755 4.340 -0.011 0.000 0.269 315 R C -1.212 175.021 176.300 -0.112 0.000 1.076 315 R CA -0.574 55.522 56.100 -0.006 0.000 1.160 315 R CB 0.228 30.482 30.300 -0.078 0.000 1.054 315 R HN 0.501 nan 8.270 nan 0.000 0.507 316 K N 1.613 121.878 120.400 -0.225 0.000 2.132 316 K HA 0.401 4.715 4.320 -0.011 0.000 0.241 316 K C -2.309 174.149 176.600 -0.237 0.000 1.000 316 K CA -2.128 53.936 56.287 -0.372 0.000 0.911 316 K CB 0.819 32.928 32.500 -0.651 0.000 1.093 316 K HN 0.451 nan 8.250 nan 0.000 0.460 317 P HA 0.016 nan 4.420 nan 0.000 0.267 317 P C -0.167 177.152 177.300 0.032 0.000 1.200 317 P CA 0.291 63.348 63.100 -0.072 0.000 0.772 317 P CB 0.699 32.501 31.700 0.170 0.000 0.855 318 S N 0.644 116.183 115.700 -0.268 0.000 2.387 318 S HA -0.014 4.449 4.470 -0.011 0.000 0.226 318 S C 0.796 175.309 174.600 -0.144 0.000 1.026 318 S CA 1.115 59.171 58.200 -0.239 0.000 0.972 318 S CB -0.370 62.489 63.200 -0.568 0.000 0.814 318 S HN 0.571 nan 8.310 nan 0.000 0.477 319 N N -0.689 117.873 118.700 -0.231 0.000 3.043 319 N HA 0.356 5.090 4.740 -0.011 0.000 0.243 319 N C -2.199 173.059 175.510 -0.419 0.000 1.347 319 N CA -0.408 52.490 53.050 -0.254 0.000 0.896 319 N CB 0.976 39.337 38.487 -0.210 0.000 1.501 319 N HN -0.006 nan 8.380 nan 0.000 0.504 320 L N 1.797 122.805 121.223 -0.358 0.000 2.341 320 L HA 0.566 4.900 4.340 -0.011 0.000 0.278 320 L C -0.671 175.996 176.870 -0.338 0.000 1.005 320 L CA -0.665 54.001 54.840 -0.290 0.000 0.818 320 L CB 1.408 43.460 42.059 -0.011 0.000 1.259 320 L HN 0.438 nan 8.230 nan 0.000 0.418 321 F N 3.028 122.747 119.950 -0.385 0.000 2.325 321 F HA 0.422 4.943 4.527 -0.009 0.000 0.369 321 F C 0.002 175.623 175.800 -0.299 0.000 1.095 321 F CA -1.106 56.578 58.000 -0.526 0.000 1.082 321 F CB 1.686 39.984 39.000 -1.171 0.000 1.289 321 F HN 0.115 nan 8.300 nan 0.000 0.462 322 V N 3.705 123.605 119.914 -0.024 0.000 2.481 322 V HA 0.300 4.414 4.120 -0.011 0.000 0.286 322 V C 0.109 176.168 176.094 -0.058 0.000 1.042 322 V CA -0.668 61.590 62.300 -0.069 0.000 0.928 322 V CB 1.149 32.919 31.823 -0.088 0.000 0.986 322 V HN 0.679 nan 8.190 nan 0.000 0.462 323 H N 2.048 121.114 119.070 -0.007 0.000 2.771 323 H HA 0.758 5.308 4.556 -0.011 0.000 0.367 323 H C 0.101 175.396 175.328 -0.055 0.000 1.172 323 H CA -0.460 55.565 56.048 -0.038 0.000 1.186 323 H CB 2.078 31.834 29.762 -0.009 0.000 1.790 323 H HN 0.679 nan 8.280 nan 0.000 0.556 324 G N -0.271 108.564 108.800 0.058 0.000 2.509 324 G HA2 0.313 4.267 3.960 -0.011 0.000 0.269 324 G HA3 0.313 4.267 3.960 -0.011 0.000 0.269 324 G C -0.927 174.082 174.900 0.182 0.000 1.416 324 G CA -0.852 44.197 45.100 -0.085 0.000 1.052 324 G HN 0.599 nan 8.290 nan 0.000 0.542 325 Y N -1.672 118.678 120.300 0.083 0.000 2.403 325 Y HA 0.436 4.979 4.550 -0.011 0.000 0.323 325 Y C 0.379 176.290 175.900 0.020 0.000 1.226 325 Y CA -1.185 56.961 58.100 0.076 0.000 1.235 325 Y CB 2.003 40.500 38.460 0.062 0.000 1.248 325 Y HN 0.079 nan 8.280 nan 0.000 0.489 326 V N 1.991 122.005 119.914 0.167 0.000 2.465 326 V HA 0.249 4.363 4.120 -0.011 0.000 0.279 326 V C 0.123 176.259 176.094 0.071 0.000 1.045 326 V CA -0.418 61.911 62.300 0.048 0.000 0.938 326 V CB 1.333 33.140 31.823 -0.027 0.000 0.986 326 V HN 0.903 nan 8.190 nan 0.000 0.467 327 T N 2.073 116.674 114.554 0.078 0.000 2.924 327 T HA 0.808 5.152 4.350 -0.011 0.000 0.291 327 T C -0.832 173.910 174.700 0.069 0.000 1.045 327 T CA -0.786 61.358 62.100 0.072 0.000 1.015 327 T CB 1.929 70.847 68.868 0.083 0.000 1.103 327 T HN 0.282 nan 8.240 nan 0.000 0.496 328 V N 2.566 122.513 119.914 0.055 0.000 2.487 328 V HA 0.437 4.551 4.120 -0.011 0.000 0.298 328 V C -0.164 175.964 176.094 0.056 0.000 1.028 328 V CA -1.043 61.287 62.300 0.049 0.000 0.860 328 V CB 1.128 32.967 31.823 0.027 0.000 0.991 328 V HN 1.060 nan 8.190 nan 0.000 0.427 329 N N 3.736 122.474 118.700 0.063 0.000 2.721 329 N HA -0.223 4.511 4.740 -0.011 0.000 0.249 329 N C 1.203 176.752 175.510 0.065 0.000 1.072 329 N CA 1.666 54.756 53.050 0.065 0.000 0.710 329 N CB -1.090 37.430 38.487 0.056 0.000 0.993 329 N HN 1.582 nan 8.380 nan 0.000 0.547 330 G N -2.649 106.195 108.800 0.072 0.000 2.205 330 G HA2 -0.097 3.856 3.960 -0.011 0.000 0.261 330 G HA3 -0.097 3.856 3.960 -0.011 0.000 0.261 330 G C 0.184 175.120 174.900 0.061 0.000 0.980 330 G CA 0.911 46.050 45.100 0.066 0.000 0.632 330 G HN 1.262 nan 8.290 nan 0.000 0.533 331 A N -0.532 122.324 122.820 0.060 0.000 2.386 331 A HA 0.817 5.131 4.320 -0.011 0.000 0.308 331 A C 0.273 177.893 177.584 0.059 0.000 1.128 331 A CA 0.328 52.400 52.037 0.057 0.000 0.789 331 A CB 1.078 20.109 19.000 0.051 0.000 1.325 331 A HN 0.704 nan 8.150 nan 0.000 0.437 332 K N 0.888 121.324 120.400 0.060 0.000 2.440 332 K HA 0.172 4.486 4.320 -0.011 0.000 0.270 332 K C -0.012 176.620 176.600 0.054 0.000 0.980 332 K CA 0.108 56.428 56.287 0.055 0.000 0.953 332 K CB 0.108 32.640 32.500 0.053 0.000 0.925 332 K HN 0.697 nan 8.250 nan 0.000 0.497 333 M N 2.127 121.756 119.600 0.049 0.000 2.248 333 M HA -0.078 4.396 4.480 -0.011 0.000 0.343 333 M C 0.210 176.593 176.300 0.138 0.000 1.243 333 M CA 0.769 56.122 55.300 0.088 0.000 1.025 333 M CB 0.660 33.297 32.600 0.062 0.000 1.759 333 M HN 0.490 nan 8.290 nan 0.000 0.452 334 S N 2.444 118.223 115.700 0.131 0.000 2.659 334 S HA 0.301 4.764 4.470 -0.011 0.000 0.312 334 S C 0.604 175.266 174.600 0.104 0.000 1.114 334 S CA -0.846 57.408 58.200 0.091 0.000 1.063 334 S CB 1.018 64.253 63.200 0.059 0.000 0.996 334 S HN 0.760 nan 8.310 nan 0.000 0.478 335 K N 2.131 122.557 120.400 0.043 0.000 2.057 335 K HA -0.096 4.217 4.320 -0.011 0.000 0.207 335 K C 2.288 178.907 176.600 0.032 0.000 1.049 335 K CA 1.791 58.092 56.287 0.025 0.000 0.931 335 K CB -0.246 32.185 32.500 -0.115 0.000 0.714 335 K HN 0.781 nan 8.250 nan 0.000 0.440 336 S N 1.112 116.821 115.700 0.014 0.000 2.399 336 S HA -0.130 4.334 4.470 -0.011 0.000 0.231 336 S C 1.861 176.479 174.600 0.030 0.000 1.022 336 S CA 0.856 59.066 58.200 0.017 0.000 0.983 336 S CB -0.206 63.000 63.200 0.009 0.000 0.803 336 S HN 0.256 nan 8.310 nan 0.000 0.480 337 R N 0.789 121.313 120.500 0.040 0.000 2.297 337 R HA 0.263 4.596 4.340 -0.011 0.000 0.197 337 R C 1.465 177.796 176.300 0.051 0.000 0.943 337 R CA 0.419 56.545 56.100 0.043 0.000 1.038 337 R CB -0.244 30.083 30.300 0.044 0.000 0.957 337 R HN 0.604 nan 8.270 nan 0.000 0.484 338 G N 1.201 110.041 108.800 0.068 0.000 2.137 338 G HA2 -0.285 3.669 3.960 -0.011 0.000 0.237 338 G HA3 -0.285 3.669 3.960 -0.011 0.000 0.237 338 G C 0.692 175.643 174.900 0.085 0.000 1.002 338 G CA 0.725 45.871 45.100 0.076 0.000 0.702 338 G HN 0.448 nan 8.290 nan 0.000 0.515 339 T N -2.856 111.757 114.554 0.098 0.000 3.069 339 T HA 0.458 4.802 4.350 -0.011 0.000 0.252 339 T C 0.660 175.412 174.700 0.088 0.000 1.053 339 T CA 0.095 62.244 62.100 0.081 0.000 0.964 339 T CB 0.196 69.102 68.868 0.063 0.000 1.005 339 T HN 0.715 nan 8.240 nan 0.000 0.532 340 F N 2.865 122.813 119.950 -0.003 0.000 2.377 340 F HA 0.584 5.104 4.527 -0.011 0.000 0.360 340 F C -0.659 175.156 175.800 0.024 0.000 1.147 340 F CA -2.045 55.937 58.000 -0.030 0.000 1.170 340 F CB -0.040 38.939 39.000 -0.035 0.000 1.339 340 F HN 0.052 nan 8.300 nan 0.000 0.552 341 I N 6.388 126.822 120.570 -0.227 0.000 2.339 341 I HA 0.264 4.428 4.170 -0.011 0.000 0.290 341 I C -0.133 175.935 176.117 -0.080 0.000 0.994 341 I CA -0.801 60.471 61.300 -0.047 0.000 1.191 341 I CB 1.299 39.349 38.000 0.083 0.000 1.343 341 I HN 0.398 nan 8.210 nan 0.000 0.458 342 K N 3.866 124.301 120.400 0.057 0.000 2.202 342 K HA 0.379 4.692 4.320 -0.011 0.000 0.264 342 K C 1.016 177.728 176.600 0.187 0.000 1.010 342 K CA -0.241 56.109 56.287 0.106 0.000 0.940 342 K CB 1.260 33.854 32.500 0.156 0.000 0.983 342 K HN 0.746 nan 8.250 nan 0.000 0.475 343 A N 1.671 124.588 122.820 0.161 0.000 1.908 343 A HA -0.205 4.109 4.320 -0.011 0.000 0.218 343 A C 2.163 179.992 177.584 0.408 0.000 1.181 343 A CA 2.231 54.443 52.037 0.292 0.000 0.627 343 A CB -0.771 18.311 19.000 0.137 0.000 0.818 343 A HN 0.833 nan 8.150 nan 0.000 0.445 344 S N -0.836 115.006 115.700 0.237 0.000 2.368 344 S HA -0.157 4.306 4.470 -0.011 0.000 0.225 344 S C 1.849 176.571 174.600 0.204 0.000 1.030 344 S CA 1.927 60.239 58.200 0.187 0.000 0.999 344 S CB -1.245 62.020 63.200 0.109 0.000 0.844 344 S HN 0.499 nan 8.310 nan 0.000 0.459 345 T N 1.295 115.987 114.554 0.230 0.000 2.746 345 T HA -0.092 4.252 4.350 -0.011 0.000 0.267 345 T C 1.347 176.252 174.700 0.343 0.000 1.039 345 T CA 1.160 63.408 62.100 0.246 0.000 1.142 345 T CB -0.575 68.430 68.868 0.228 0.000 0.866 345 T HN 0.634 nan 8.240 nan 0.000 0.444 346 W N 2.129 123.565 121.300 0.227 0.000 2.318 346 W HA -0.137 4.516 4.660 -0.011 0.000 0.313 346 W C 1.537 178.204 176.519 0.247 0.000 1.221 346 W CA 1.074 58.588 57.345 0.282 0.000 1.266 346 W CB -0.678 28.981 29.460 0.332 0.000 1.150 346 W HN 0.250 nan 8.180 nan 0.000 0.496 347 L N 0.750 122.163 121.223 0.317 0.000 2.353 347 L HA -0.222 4.112 4.340 -0.011 0.000 0.220 347 L C 1.902 178.732 176.870 -0.066 0.000 1.133 347 L CA 1.334 56.219 54.840 0.076 0.000 0.798 347 L CB -0.972 41.102 42.059 0.026 0.000 0.922 347 L HN 0.085 nan 8.230 nan 0.000 0.445 348 N N -1.452 117.200 118.700 -0.080 0.000 2.396 348 N HA -0.119 4.614 4.740 -0.011 0.000 0.180 348 N C 1.571 176.754 175.510 -0.545 0.000 1.028 348 N CA 0.572 53.456 53.050 -0.277 0.000 0.893 348 N CB 0.140 38.442 38.487 -0.309 0.000 0.967 348 N HN 0.459 nan 8.380 nan 0.000 0.440 349 H N -1.661 117.185 119.070 -0.373 0.000 2.545 349 H HA 0.197 4.746 4.556 -0.011 0.000 0.283 349 H C -0.049 174.702 175.328 -0.962 0.000 0.997 349 H CA 0.469 56.100 56.048 -0.695 0.000 1.269 349 H CB 0.710 29.945 29.762 -0.878 0.000 1.451 349 H HN 0.019 nan 8.280 nan 0.000 0.508 350 F N 1.319 121.040 119.950 -0.382 0.000 2.640 350 F HA 0.204 4.725 4.527 -0.011 0.000 0.324 350 F C 0.084 175.803 175.800 -0.135 0.000 1.077 350 F CA -1.364 56.450 58.000 -0.310 0.000 0.965 350 F CB 1.296 39.961 39.000 -0.558 0.000 1.351 350 F HN -0.041 nan 8.300 nan 0.000 0.487 351 D N 0.504 121.069 120.400 0.275 0.000 2.451 351 D HA 0.407 5.041 4.640 -0.011 0.000 0.259 351 D C 0.645 177.152 176.300 0.347 0.000 1.201 351 D CA -0.369 53.749 54.000 0.197 0.000 1.028 351 D CB 0.817 41.695 40.800 0.130 0.000 1.095 351 D HN 0.543 nan 8.370 nan 0.000 0.539 352 A N 0.022 122.928 122.820 0.143 0.000 1.897 352 A HA -0.132 4.182 4.320 -0.011 0.000 0.215 352 A C 1.651 179.443 177.584 0.347 0.000 1.181 352 A CA 1.259 53.358 52.037 0.104 0.000 0.620 352 A CB -0.650 18.289 19.000 -0.102 0.000 0.821 352 A HN 0.561 nan 8.150 nan 0.000 0.443 353 D N 0.556 121.152 120.400 0.327 0.000 2.158 353 D HA -0.169 4.465 4.640 -0.011 0.000 0.197 353 D C 2.478 179.031 176.300 0.423 0.000 0.995 353 D CA 1.855 56.067 54.000 0.354 0.000 0.846 353 D CB -0.341 40.681 40.800 0.370 0.000 0.941 353 D HN 0.583 nan 8.370 nan 0.000 0.456 354 S N 0.373 116.394 115.700 0.536 0.000 2.359 354 S HA -0.183 4.281 4.470 -0.011 0.000 0.224 354 S C 2.037 177.029 174.600 0.652 0.000 1.035 354 S CA 0.813 59.369 58.200 0.593 0.000 1.018 354 S CB -0.681 62.948 63.200 0.715 0.000 0.876 354 S HN 0.211 nan 8.310 nan 0.000 0.448 355 L N 1.797 123.339 121.223 0.532 0.000 2.109 355 L HA 0.147 4.481 4.340 -0.011 0.000 0.207 355 L C 2.688 179.559 176.870 0.001 0.000 1.086 355 L CA 1.440 56.284 54.840 0.008 0.000 0.760 355 L CB -0.619 41.111 42.059 -0.549 0.000 0.910 355 L HN 0.206 nan 8.230 nan 0.000 0.437 356 R N -1.863 118.764 120.500 0.211 0.000 2.083 356 R HA -0.246 4.088 4.340 -0.011 0.000 0.237 356 R C 2.264 178.720 176.300 0.260 0.000 1.137 356 R CA 2.018 58.260 56.100 0.237 0.000 0.951 356 R CB -0.826 29.631 30.300 0.262 0.000 0.851 356 R HN 0.407 nan 8.270 nan 0.000 0.434 357 Y N 0.263 120.682 120.300 0.199 0.000 2.145 357 Y HA -0.304 4.239 4.550 -0.011 0.000 0.286 357 Y C 2.167 178.195 175.900 0.213 0.000 1.145 357 Y CA 1.422 59.628 58.100 0.178 0.000 1.148 357 Y CB -0.633 37.905 38.460 0.130 0.000 0.981 357 Y HN 0.043 nan 8.280 nan 0.000 0.507 358 Y N -0.399 119.955 120.300 0.089 0.000 2.128 358 Y HA -0.368 4.175 4.550 -0.011 0.000 0.284 358 Y C 2.340 178.293 175.900 0.087 0.000 1.154 358 Y CA 2.247 60.379 58.100 0.053 0.000 1.149 358 Y CB -0.968 37.642 38.460 0.251 0.000 0.976 358 Y HN 0.285 nan 8.280 nan 0.000 0.505 359 Y N -1.000 119.391 120.300 0.151 0.000 2.145 359 Y HA -0.315 4.229 4.550 -0.011 0.000 0.286 359 Y C 2.565 178.475 175.900 0.017 0.000 1.145 359 Y CA 1.100 59.241 58.100 0.069 0.000 1.148 359 Y CB -0.537 37.969 38.460 0.078 0.000 0.981 359 Y HN 0.073 nan 8.280 nan 0.000 0.507 360 T N 0.035 114.723 114.554 0.223 0.000 2.759 360 T HA -0.230 4.114 4.350 -0.011 0.000 0.269 360 T C 1.995 176.747 174.700 0.086 0.000 1.042 360 T CA 1.121 63.368 62.100 0.244 0.000 1.140 360 T CB -0.458 68.514 68.868 0.172 0.000 0.864 360 T HN 0.457 nan 8.240 nan 0.000 0.455 361 A N 1.236 123.932 122.820 -0.207 0.000 2.015 361 A HA -0.049 4.264 4.320 -0.011 0.000 0.219 361 A C 2.174 179.652 177.584 -0.177 0.000 1.163 361 A CA 1.209 53.072 52.037 -0.290 0.000 0.646 361 A CB -0.230 18.426 19.000 -0.574 0.000 0.806 361 A HN 0.426 nan 8.150 nan 0.000 0.448 362 K N -1.120 119.193 120.400 -0.146 0.000 2.354 362 K HA 0.311 4.625 4.320 -0.011 0.000 0.194 362 K C -0.147 176.423 176.600 -0.049 0.000 1.038 362 K CA -0.249 55.974 56.287 -0.106 0.000 1.052 362 K CB 0.154 32.581 32.500 -0.122 0.000 0.861 362 K HN 0.367 nan 8.250 nan 0.000 0.535 363 L N 1.682 122.905 121.223 -0.000 0.000 2.452 363 L HA 0.049 4.383 4.340 -0.011 0.000 0.267 363 L C 0.637 177.454 176.870 -0.089 0.000 1.188 363 L CA -0.056 54.753 54.840 -0.051 0.000 0.821 363 L CB 1.051 43.077 42.059 -0.054 0.000 1.102 363 L HN 0.126 nan 8.230 nan 0.000 0.470 364 S N -1.072 114.528 115.700 -0.166 0.000 2.840 364 S HA 0.289 4.752 4.470 -0.011 0.000 0.307 364 S C 0.345 174.801 174.600 -0.241 0.000 1.180 364 S CA -0.023 58.074 58.200 -0.171 0.000 0.846 364 S CB 1.331 64.460 63.200 -0.119 0.000 1.233 364 S HN 0.551 nan 8.310 nan 0.000 0.548 365 S N -0.268 115.307 115.700 -0.210 0.000 2.593 365 S HA 0.262 4.726 4.470 -0.011 0.000 0.217 365 S C 0.529 175.020 174.600 -0.181 0.000 0.966 365 S CA -0.487 57.572 58.200 -0.236 0.000 0.914 365 S CB -0.403 62.671 63.200 -0.210 0.000 0.776 365 S HN 0.563 nan 8.310 nan 0.000 0.523 366 R N 0.896 121.308 120.500 -0.147 0.000 2.553 366 R HA 0.480 4.813 4.340 -0.011 0.000 0.263 366 R C 0.831 177.064 176.300 -0.111 0.000 1.066 366 R CA -0.929 55.099 56.100 -0.120 0.000 1.135 366 R CB -0.019 30.219 30.300 -0.103 0.000 1.148 366 R HN 0.238 nan 8.270 nan 0.000 0.558 367 I N 1.300 121.805 120.570 -0.108 0.000 3.812 367 I HA 0.004 4.168 4.170 -0.011 0.000 0.319 367 I C -0.304 175.744 176.117 -0.115 0.000 1.353 367 I CA -0.020 61.213 61.300 -0.113 0.000 1.170 367 I CB -0.435 37.485 38.000 -0.134 0.000 1.057 367 I HN 0.188 nan 8.210 nan 0.000 0.411 368 D N 1.734 122.078 120.400 -0.094 0.000 2.399 368 D HA 0.064 4.698 4.640 -0.011 0.000 0.241 368 D C 0.070 176.332 176.300 -0.064 0.000 1.133 368 D CA 0.173 54.124 54.000 -0.081 0.000 0.890 368 D CB 0.635 41.396 40.800 -0.066 0.000 1.201 368 D HN -0.022 nan 8.370 nan 0.000 0.432 369 D N 0.342 120.711 120.400 -0.051 0.000 2.382 369 D HA 0.138 4.771 4.640 -0.011 0.000 0.240 369 D C 0.094 176.396 176.300 0.003 0.000 1.146 369 D CA 0.079 54.074 54.000 -0.008 0.000 0.897 369 D CB 0.664 41.477 40.800 0.021 0.000 1.197 369 D HN 0.114 nan 8.370 nan 0.000 0.432 370 I N 1.719 122.297 120.570 0.013 0.000 2.389 370 I HA 0.151 4.314 4.170 -0.011 0.000 0.288 370 I C -0.091 176.070 176.117 0.074 0.000 0.999 370 I CA -0.672 60.634 61.300 0.009 0.000 1.129 370 I CB 1.281 39.231 38.000 -0.083 0.000 1.288 370 I HN 0.203 nan 8.210 nan 0.000 0.444 371 D N 5.889 126.362 120.400 0.122 0.000 2.274 371 D HA 0.300 4.933 4.640 -0.011 0.000 0.239 371 D C -0.633 175.847 176.300 0.299 0.000 1.104 371 D CA -0.381 53.720 54.000 0.167 0.000 0.840 371 D CB 1.156 42.037 40.800 0.134 0.000 1.100 371 D HN 0.289 nan 8.370 nan 0.000 0.477 372 L N 5.344 126.715 121.223 0.246 0.000 2.328 372 L HA 0.333 4.667 4.340 -0.011 0.000 0.280 372 L C -0.578 176.335 176.870 0.073 0.000 1.111 372 L CA -0.310 54.641 54.840 0.186 0.000 0.909 372 L CB -0.041 42.047 42.059 0.048 0.000 1.277 372 L HN 0.338 nan 8.230 nan 0.000 0.433 373 N N 4.726 123.513 118.700 0.144 0.000 2.415 373 N HA 0.082 4.816 4.740 -0.011 0.000 0.246 373 N C 1.029 176.568 175.510 0.048 0.000 1.078 373 N CA -0.102 53.018 53.050 0.117 0.000 0.942 373 N CB 0.821 39.420 38.487 0.187 0.000 1.140 373 N HN 0.759 nan 8.380 nan 0.000 0.501 374 L N 2.297 123.536 121.223 0.026 0.000 2.081 374 L HA -0.182 4.151 4.340 -0.011 0.000 0.212 374 L C 2.173 179.124 176.870 0.134 0.000 1.080 374 L CA 1.125 55.991 54.840 0.044 0.000 0.754 374 L CB -0.173 41.912 42.059 0.042 0.000 0.893 374 L HN 0.546 nan 8.230 nan 0.000 0.433 375 E N 0.050 120.319 120.200 0.116 0.000 2.051 375 E HA -0.262 4.082 4.350 -0.011 0.000 0.192 375 E C 1.760 178.444 176.600 0.138 0.000 0.991 375 E CA 1.652 58.123 56.400 0.119 0.000 0.799 375 E CB -0.216 29.542 29.700 0.098 0.000 0.748 375 E HN 0.462 nan 8.360 nan 0.000 0.449 376 D N -0.173 120.328 120.400 0.168 0.000 2.178 376 D HA -0.161 4.473 4.640 -0.011 0.000 0.201 376 D C 1.805 178.277 176.300 0.287 0.000 0.980 376 D CA 0.462 54.600 54.000 0.230 0.000 0.842 376 D CB -0.188 40.795 40.800 0.305 0.000 0.948 376 D HN 0.053 nan 8.370 nan 0.000 0.472 377 F N 0.561 120.503 119.950 -0.014 0.000 2.046 377 F HA -0.215 4.305 4.527 -0.011 0.000 0.297 377 F C 2.106 177.918 175.800 0.020 0.000 1.123 377 F CA 1.393 59.280 58.000 -0.189 0.000 1.199 377 F CB -0.733 38.001 39.000 -0.444 0.000 0.972 377 F HN -0.100 nan 8.300 nan 0.000 0.474 378 V N 0.831 120.660 119.914 -0.142 0.000 2.287 378 V HA -0.350 3.764 4.120 -0.011 0.000 0.248 378 V C 2.395 178.433 176.094 -0.094 0.000 1.053 378 V CA 2.411 64.599 62.300 -0.187 0.000 1.027 378 V CB -0.950 30.889 31.823 0.026 0.000 0.646 378 V HN 0.455 nan 8.190 nan 0.000 0.447 379 Q N -0.600 119.205 119.800 0.009 0.000 2.084 379 Q HA -0.254 4.080 4.340 -0.011 0.000 0.202 379 Q C 2.483 178.511 176.000 0.048 0.000 0.978 379 Q CA 1.666 57.493 55.803 0.040 0.000 0.844 379 Q CB -0.248 28.533 28.738 0.073 0.000 0.898 379 Q HN 0.378 nan 8.270 nan 0.000 0.426 380 R N 0.448 121.006 120.500 0.096 0.000 2.075 380 R HA -0.081 4.253 4.340 -0.011 0.000 0.232 380 R C 2.078 178.441 176.300 0.105 0.000 1.126 380 R CA 0.997 57.191 56.100 0.156 0.000 0.963 380 R CB -0.607 29.871 30.300 0.297 0.000 0.858 380 R HN 0.087 nan 8.270 nan 0.000 0.435 381 V N 1.462 121.366 119.914 -0.017 0.000 2.295 381 V HA -0.259 3.854 4.120 -0.011 0.000 0.246 381 V C 1.737 177.754 176.094 -0.129 0.000 1.049 381 V CA 2.081 64.308 62.300 -0.123 0.000 1.024 381 V CB -0.581 31.060 31.823 -0.304 0.000 0.648 381 V HN 0.371 nan 8.190 nan 0.000 0.447 382 N N 0.460 119.118 118.700 -0.069 0.000 2.142 382 N HA -0.071 4.663 4.740 -0.011 0.000 0.186 382 N C 1.876 177.373 175.510 -0.021 0.000 1.023 382 N CA 1.618 54.654 53.050 -0.024 0.000 0.852 382 N CB -0.479 38.011 38.487 0.005 0.000 0.998 382 N HN 0.487 nan 8.380 nan 0.000 0.424 383 A N 1.143 123.960 122.820 -0.005 0.000 1.873 383 A HA -0.113 4.201 4.320 -0.011 0.000 0.215 383 A C 1.739 179.322 177.584 -0.003 0.000 1.186 383 A CA 1.555 53.599 52.037 0.012 0.000 0.616 383 A CB -0.261 18.762 19.000 0.038 0.000 0.823 383 A HN 0.120 nan 8.150 nan 0.000 0.442 384 D N -0.247 120.136 120.400 -0.028 0.000 2.214 384 D HA 0.034 4.668 4.640 -0.011 0.000 0.217 384 D C 1.994 178.174 176.300 -0.199 0.000 0.973 384 D CA 0.973 54.930 54.000 -0.073 0.000 0.880 384 D CB -0.375 40.416 40.800 -0.016 0.000 1.031 384 D HN 0.435 nan 8.370 nan 0.000 0.468 385 I N 0.628 120.976 120.570 -0.370 0.000 2.193 385 I HA -0.178 3.985 4.170 -0.011 0.000 0.240 385 I C 2.345 178.324 176.117 -0.231 0.000 1.084 385 I CA 0.708 61.748 61.300 -0.433 0.000 1.365 385 I CB -0.121 37.427 38.000 -0.754 0.000 1.064 385 I HN -0.123 nan 8.210 nan 0.000 0.410 386 V N 1.001 120.823 119.914 -0.153 0.000 2.302 386 V HA -0.156 3.958 4.120 -0.011 0.000 0.243 386 V C 1.917 178.016 176.094 0.009 0.000 1.036 386 V CA 1.718 64.007 62.300 -0.018 0.000 1.020 386 V CB -0.740 31.110 31.823 0.045 0.000 0.657 386 V HN 0.396 nan 8.190 nan 0.000 0.453 387 N N -0.163 118.538 118.700 0.003 0.000 2.457 387 N HA -0.026 4.707 4.740 -0.011 0.000 0.180 387 N C 1.604 177.137 175.510 0.040 0.000 1.050 387 N CA 0.857 53.921 53.050 0.024 0.000 0.906 387 N CB 0.049 38.550 38.487 0.023 0.000 0.968 387 N HN 0.542 nan 8.380 nan 0.000 0.445 388 K N -0.462 119.957 120.400 0.033 0.000 2.266 388 K HA 0.207 4.521 4.320 -0.011 0.000 0.209 388 K C 1.758 178.417 176.600 0.100 0.000 1.065 388 K CA 0.206 56.532 56.287 0.065 0.000 0.946 388 K CB 0.155 32.687 32.500 0.054 0.000 1.069 388 K HN -0.161 nan 8.250 nan 0.000 0.472 389 V N 1.435 121.398 119.914 0.081 0.000 2.256 389 V HA -0.169 3.944 4.120 -0.011 0.000 0.240 389 V C 2.267 178.513 176.094 0.255 0.000 1.036 389 V CA 1.369 63.769 62.300 0.167 0.000 1.008 389 V CB -0.264 31.611 31.823 0.087 0.000 0.648 389 V HN 0.029 nan 8.190 nan 0.000 0.453 390 V N 1.144 121.153 119.914 0.159 0.000 2.392 390 V HA -0.299 3.814 4.120 -0.011 0.000 0.249 390 V C 2.347 178.437 176.094 -0.007 0.000 1.059 390 V CA 2.345 64.705 62.300 0.099 0.000 1.051 390 V CB -1.084 30.793 31.823 0.090 0.000 0.658 390 V HN 0.694 nan 8.190 nan 0.000 0.455 391 N N 0.093 118.819 118.700 0.043 0.000 2.205 391 N HA -0.207 4.527 4.740 -0.011 0.000 0.186 391 N C 1.906 177.441 175.510 0.041 0.000 1.015 391 N CA 1.374 54.450 53.050 0.043 0.000 0.862 391 N CB -0.045 38.478 38.487 0.060 0.000 0.986 391 N HN 0.400 nan 8.380 nan 0.000 0.429 392 L N 1.213 122.475 121.223 0.065 0.000 2.083 392 L HA -0.063 4.271 4.340 -0.011 0.000 0.209 392 L C 2.291 179.138 176.870 -0.037 0.000 1.083 392 L CA 1.730 56.625 54.840 0.093 0.000 0.752 392 L CB -0.712 41.477 42.059 0.218 0.000 0.899 392 L HN 0.185 nan 8.230 nan 0.000 0.433 393 A N -1.327 121.286 122.820 -0.345 0.000 1.878 393 A HA -0.109 4.204 4.320 -0.011 0.000 0.213 393 A C 2.416 179.879 177.584 -0.201 0.000 1.192 393 A CA 1.420 53.097 52.037 -0.601 0.000 0.619 393 A CB -1.000 17.008 19.000 -1.652 0.000 0.837 393 A HN 0.569 nan 8.150 nan 0.000 0.446 394 S N 1.071 116.737 115.700 -0.057 0.000 2.399 394 S HA -0.237 4.226 4.470 -0.011 0.000 0.231 394 S C 1.931 176.576 174.600 0.075 0.000 1.022 394 S CA 1.320 59.604 58.200 0.139 0.000 0.983 394 S CB -0.570 62.691 63.200 0.102 0.000 0.803 394 S HN 0.761 nan 8.310 nan 0.000 0.480 395 R N 1.037 121.592 120.500 0.091 0.000 2.276 395 R HA 0.208 4.541 4.340 -0.011 0.000 0.203 395 R C 1.245 177.708 176.300 0.272 0.000 1.017 395 R CA 1.007 57.205 56.100 0.163 0.000 1.010 395 R CB -0.377 30.033 30.300 0.184 0.000 0.900 395 R HN 0.350 nan 8.270 nan 0.000 0.469 396 N N 0.577 119.415 118.700 0.231 0.000 2.397 396 N HA 0.113 4.847 4.740 -0.011 0.000 0.190 396 N C 1.433 177.130 175.510 0.313 0.000 1.099 396 N CA 0.765 53.998 53.050 0.305 0.000 0.876 396 N CB 0.630 39.246 38.487 0.215 0.000 1.143 396 N HN 0.262 nan 8.380 nan 0.000 0.468 397 A N 1.070 124.041 122.820 0.252 0.000 1.972 397 A HA 0.037 4.351 4.320 -0.011 0.000 0.219 397 A C 2.236 179.937 177.584 0.194 0.000 1.169 397 A CA 1.864 54.084 52.037 0.304 0.000 0.635 397 A CB -1.024 18.226 19.000 0.416 0.000 0.810 397 A HN 0.297 nan 8.150 nan 0.000 0.446 398 G N -0.597 108.234 108.800 0.051 0.000 2.480 398 G HA2 -0.211 3.742 3.960 -0.011 0.000 0.216 398 G HA3 -0.211 3.742 3.960 -0.011 0.000 0.216 398 G C 1.364 176.229 174.900 -0.059 0.000 1.200 398 G CA 1.192 46.224 45.100 -0.113 0.000 0.782 398 G HN 0.470 nan 8.290 nan 0.000 0.554 399 F N 0.630 120.665 119.950 0.142 0.000 2.161 399 F HA -0.047 4.473 4.527 -0.011 0.000 0.300 399 F C 2.655 178.642 175.800 0.311 0.000 1.089 399 F CA 0.477 58.597 58.000 0.199 0.000 1.282 399 F CB -0.195 38.934 39.000 0.214 0.000 1.010 399 F HN 0.026 nan 8.300 nan 0.000 0.485 400 I N 0.296 121.139 120.570 0.456 0.000 2.179 400 I HA -0.266 3.897 4.170 -0.011 0.000 0.242 400 I C 2.030 178.355 176.117 0.345 0.000 1.088 400 I CA 1.438 62.984 61.300 0.411 0.000 1.357 400 I CB -1.205 36.957 38.000 0.271 0.000 1.051 400 I HN 0.217 nan 8.210 nan 0.000 0.409 401 N N 0.790 119.634 118.700 0.240 0.000 2.216 401 N HA -0.120 4.614 4.740 -0.011 0.000 0.183 401 N C 1.714 177.286 175.510 0.103 0.000 1.017 401 N CA 0.921 54.069 53.050 0.163 0.000 0.861 401 N CB 0.021 38.586 38.487 0.131 0.000 0.986 401 N HN 0.334 nan 8.380 nan 0.000 0.428 402 K N 0.808 121.254 120.400 0.078 0.000 2.098 402 K HA 0.134 4.447 4.320 -0.011 0.000 0.203 402 K C 1.847 178.432 176.600 -0.025 0.000 1.051 402 K CA 0.528 56.822 56.287 0.012 0.000 0.957 402 K CB 0.065 32.547 32.500 -0.029 0.000 0.738 402 K HN 0.086 nan 8.250 nan 0.000 0.447 403 R N -0.313 120.176 120.500 -0.018 0.000 2.210 403 R HA 0.131 4.464 4.340 -0.011 0.000 0.203 403 R C 0.726 176.583 176.300 -0.738 0.000 1.010 403 R CA 0.539 56.429 56.100 -0.351 0.000 1.008 403 R CB 0.181 30.264 30.300 -0.362 0.000 0.923 403 R HN 0.159 nan 8.270 nan 0.000 0.469 404 F N 0.426 120.418 119.950 0.070 0.000 2.815 404 F HA 0.262 4.782 4.527 -0.011 0.000 0.323 404 F C -0.172 175.652 175.800 0.041 0.000 1.151 404 F CA -0.973 57.058 58.000 0.053 0.000 1.191 404 F CB 0.359 39.394 39.000 0.058 0.000 1.069 404 F HN -0.148 nan 8.300 nan 0.000 0.514 405 D N 0.851 121.329 120.400 0.131 0.000 2.811 405 D HA -0.222 4.412 4.640 -0.011 0.000 0.231 405 D C 1.640 178.006 176.300 0.110 0.000 1.157 405 D CA 1.486 55.541 54.000 0.093 0.000 0.716 405 D CB -1.133 39.703 40.800 0.060 0.000 1.077 405 D HN 0.741 nan 8.370 nan 0.000 0.428 406 G N -1.776 107.118 108.800 0.155 0.000 2.162 406 G HA2 -0.339 3.615 3.960 -0.011 0.000 0.260 406 G HA3 -0.339 3.615 3.960 -0.011 0.000 0.260 406 G C 0.399 175.358 174.900 0.098 0.000 0.976 406 G CA 0.347 45.528 45.100 0.136 0.000 0.655 406 G HN 0.564 nan 8.290 nan 0.000 0.533 407 V N 2.006 121.991 119.914 0.118 0.000 2.432 407 V HA 0.535 4.649 4.120 -0.011 0.000 0.275 407 V C 1.110 177.222 176.094 0.031 0.000 1.043 407 V CA -0.621 61.719 62.300 0.066 0.000 0.925 407 V CB 1.426 33.292 31.823 0.073 0.000 0.985 407 V HN 0.334 nan 8.190 nan 0.000 0.466 408 L N 3.830 125.057 121.223 0.007 0.000 2.439 408 L HA 0.571 4.904 4.340 -0.011 0.000 0.261 408 L C 1.033 177.855 176.870 -0.079 0.000 1.153 408 L CA -0.255 54.559 54.840 -0.043 0.000 0.808 408 L CB 0.615 42.666 42.059 -0.012 0.000 1.126 408 L HN 0.757 nan 8.230 nan 0.000 0.460 409 A N 0.994 123.733 122.820 -0.136 0.000 2.492 409 A HA 0.148 4.462 4.320 -0.011 0.000 0.236 409 A C 1.083 178.612 177.584 -0.091 0.000 1.078 409 A CA 0.315 52.273 52.037 -0.132 0.000 0.773 409 A CB 0.148 19.054 19.000 -0.157 0.000 1.023 409 A HN 0.873 nan 8.150 nan 0.000 0.504 410 S N -0.625 115.031 115.700 -0.075 0.000 2.593 410 S HA 0.243 4.707 4.470 -0.011 0.000 0.217 410 S C 0.051 174.605 174.600 -0.077 0.000 0.966 410 S CA 0.481 58.643 58.200 -0.062 0.000 0.914 410 S CB -0.184 62.991 63.200 -0.041 0.000 0.776 410 S HN 0.688 nan 8.310 nan 0.000 0.523 411 E N 0.244 120.389 120.200 -0.093 0.000 2.408 411 E HA 0.560 4.903 4.350 -0.011 0.000 0.275 411 E C -1.329 175.192 176.600 -0.131 0.000 0.935 411 E CA -0.671 55.668 56.400 -0.102 0.000 0.775 411 E CB 1.216 30.870 29.700 -0.076 0.000 1.277 411 E HN 0.093 nan 8.360 nan 0.000 0.455 412 L N 1.846 122.976 121.223 -0.155 0.000 2.360 412 L HA 0.290 4.624 4.340 -0.011 0.000 0.276 412 L C 1.157 177.954 176.870 -0.122 0.000 1.121 412 L CA -0.173 54.554 54.840 -0.188 0.000 0.845 412 L CB 0.846 42.762 42.059 -0.239 0.000 1.143 412 L HN 0.850 nan 8.230 nan 0.000 0.452 413 A N 2.369 125.125 122.820 -0.108 0.000 2.015 413 A HA -0.112 4.201 4.320 -0.011 0.000 0.219 413 A C 0.786 178.351 177.584 -0.031 0.000 1.163 413 A CA 1.260 53.269 52.037 -0.047 0.000 0.646 413 A CB -0.131 18.875 19.000 0.010 0.000 0.806 413 A HN 0.758 nan 8.150 nan 0.000 0.448 414 D N -2.383 117.965 120.400 -0.087 0.000 2.429 414 D HA 0.322 4.956 4.640 -0.011 0.000 0.255 414 D C -2.391 173.867 176.300 -0.070 0.000 1.257 414 D CA -1.639 52.319 54.000 -0.070 0.000 0.890 414 D CB 1.048 41.787 40.800 -0.102 0.000 1.267 414 D HN -0.079 nan 8.370 nan 0.000 0.521 415 P HA -0.158 nan 4.420 nan 0.000 0.217 415 P C 1.361 178.687 177.300 0.043 0.000 1.148 415 P CA 1.245 64.347 63.100 0.002 0.000 0.828 415 P CB 0.437 32.133 31.700 -0.008 0.000 0.783 416 Q N -0.987 118.827 119.800 0.022 0.000 2.002 416 Q HA -0.183 4.150 4.340 -0.011 0.000 0.204 416 Q C 2.122 178.149 176.000 0.045 0.000 0.988 416 Q CA 1.209 57.032 55.803 0.033 0.000 0.843 416 Q CB -1.056 27.700 28.738 0.029 0.000 0.908 416 Q HN 0.185 nan 8.270 nan 0.000 0.420 417 L N -0.071 121.162 121.223 0.016 0.000 2.046 417 L HA -0.208 4.125 4.340 -0.011 0.000 0.208 417 L C 2.220 179.108 176.870 0.029 0.000 1.077 417 L CA 1.758 56.606 54.840 0.014 0.000 0.747 417 L CB -0.754 41.219 42.059 -0.143 0.000 0.896 417 L HN 0.197 nan 8.230 nan 0.000 0.432 418 Y N 0.424 120.628 120.300 -0.159 0.000 2.181 418 Y HA -0.289 4.254 4.550 -0.011 0.000 0.288 418 Y C 2.697 178.604 175.900 0.011 0.000 1.146 418 Y CA 2.306 60.312 58.100 -0.156 0.000 1.164 418 Y CB -0.175 38.181 38.460 -0.174 0.000 0.982 418 Y HN 0.243 nan 8.280 nan 0.000 0.515 419 K N -0.993 119.445 120.400 0.063 0.000 2.147 419 K HA -0.151 4.163 4.320 -0.011 0.000 0.205 419 K C 1.905 178.514 176.600 0.015 0.000 1.049 419 K CA 1.731 58.030 56.287 0.021 0.000 0.936 419 K CB -0.173 32.357 32.500 0.050 0.000 0.722 419 K HN 0.273 nan 8.250 nan 0.000 0.446 420 T N 0.593 115.194 114.554 0.078 0.000 2.746 420 T HA -0.113 4.231 4.350 -0.011 0.000 0.267 420 T C 1.371 176.107 174.700 0.061 0.000 1.039 420 T CA 1.327 63.475 62.100 0.080 0.000 1.142 420 T CB -0.253 68.697 68.868 0.137 0.000 0.866 420 T HN 0.129 nan 8.240 nan 0.000 0.444 421 F N 1.864 121.716 119.950 -0.164 0.000 2.113 421 F HA -0.078 4.442 4.527 -0.011 0.000 0.297 421 F C 2.958 178.662 175.800 -0.160 0.000 1.103 421 F CA 1.402 59.301 58.000 -0.169 0.000 1.248 421 F CB -1.288 37.543 39.000 -0.282 0.000 0.999 421 F HN 0.234 nan 8.300 nan 0.000 0.475 422 T N -3.341 111.141 114.554 -0.119 0.000 2.951 422 T HA -0.114 4.229 4.350 -0.011 0.000 0.268 422 T C 1.552 176.233 174.700 -0.032 0.000 1.073 422 T CA 1.282 63.306 62.100 -0.126 0.000 1.134 422 T CB -0.415 68.318 68.868 -0.225 0.000 0.884 422 T HN 0.032 nan 8.240 nan 0.000 0.479 423 D N 2.015 122.396 120.400 -0.033 0.000 2.218 423 D HA 0.109 4.742 4.640 -0.011 0.000 0.204 423 D C 2.228 178.502 176.300 -0.044 0.000 0.976 423 D CA 1.112 55.098 54.000 -0.023 0.000 0.853 423 D CB -0.486 40.301 40.800 -0.022 0.000 0.939 423 D HN 0.591 nan 8.370 nan 0.000 0.481 424 A N 0.448 123.220 122.820 -0.080 0.000 2.168 424 A HA 0.122 4.435 4.320 -0.011 0.000 0.215 424 A C 2.209 179.650 177.584 -0.239 0.000 1.152 424 A CA 1.285 53.219 52.037 -0.173 0.000 0.716 424 A CB -0.334 18.514 19.000 -0.253 0.000 0.794 424 A HN 0.188 nan 8.150 nan 0.000 0.465 425 A N 0.166 122.918 122.820 -0.112 0.000 1.940 425 A HA -0.232 4.082 4.320 -0.011 0.000 0.219 425 A C 1.983 179.659 177.584 0.154 0.000 1.176 425 A CA 1.819 53.833 52.037 -0.038 0.000 0.631 425 A CB -0.487 18.565 19.000 0.086 0.000 0.814 425 A HN 0.679 nan 8.150 nan 0.000 0.446 426 E N -0.538 119.717 120.200 0.092 0.000 2.038 426 E HA -0.172 4.172 4.350 -0.011 0.000 0.195 426 E C 1.960 178.567 176.600 0.012 0.000 1.000 426 E CA 1.653 58.108 56.400 0.090 0.000 0.803 426 E CB -0.235 29.491 29.700 0.044 0.000 0.750 426 E HN 0.326 nan 8.360 nan 0.000 0.448 427 V N 0.740 120.610 119.914 -0.072 0.000 2.427 427 V HA -0.193 3.920 4.120 -0.011 0.000 0.248 427 V C 2.168 178.133 176.094 -0.215 0.000 1.051 427 V CA 1.514 63.735 62.300 -0.132 0.000 1.048 427 V CB -0.235 31.496 31.823 -0.153 0.000 0.666 427 V HN 0.318 nan 8.190 nan 0.000 0.456 428 I N 0.457 120.856 120.570 -0.285 0.000 2.252 428 I HA -0.086 4.078 4.170 -0.011 0.000 0.245 428 I C 2.580 178.463 176.117 -0.391 0.000 1.102 428 I CA 1.485 62.510 61.300 -0.458 0.000 1.385 428 I CB -0.970 36.641 38.000 -0.647 0.000 1.064 428 I HN 0.426 nan 8.210 nan 0.000 0.414 429 G N 0.513 109.314 108.800 0.001 0.000 2.418 429 G HA2 -0.318 3.636 3.960 -0.011 0.000 0.217 429 G HA3 -0.318 3.636 3.960 -0.011 0.000 0.217 429 G C 1.512 176.287 174.900 -0.209 0.000 1.158 429 G CA 1.000 46.078 45.100 -0.037 0.000 0.771 429 G HN 0.359 nan 8.290 nan 0.000 0.545 430 E N 1.160 121.300 120.200 -0.101 0.000 2.153 430 E HA 0.040 4.383 4.350 -0.011 0.000 0.194 430 E C 2.530 179.051 176.600 -0.132 0.000 0.988 430 E CA 1.463 57.816 56.400 -0.078 0.000 0.811 430 E CB -0.508 29.159 29.700 -0.055 0.000 0.746 430 E HN 0.301 nan 8.360 nan 0.000 0.466 431 A N -0.162 122.507 122.820 -0.252 0.000 1.897 431 A HA -0.087 4.227 4.320 -0.011 0.000 0.215 431 A C 2.165 179.650 177.584 -0.166 0.000 1.181 431 A CA 1.240 53.112 52.037 -0.276 0.000 0.620 431 A CB -1.187 17.536 19.000 -0.461 0.000 0.821 431 A HN 0.527 nan 8.150 nan 0.000 0.443 432 W N -0.321 120.805 121.300 -0.289 0.000 2.355 432 W HA -0.130 4.523 4.660 -0.011 0.000 0.309 432 W C 2.351 178.816 176.519 -0.089 0.000 1.206 432 W CA 1.024 58.150 57.345 -0.366 0.000 1.284 432 W CB -0.093 28.676 29.460 -1.152 0.000 1.145 432 W HN 0.482 nan 8.180 nan 0.000 0.502 433 E N 0.931 121.129 120.200 -0.004 0.000 2.058 433 E HA -0.235 4.109 4.350 -0.011 0.000 0.194 433 E C 2.069 178.872 176.600 0.338 0.000 0.997 433 E CA 2.371 58.914 56.400 0.237 0.000 0.801 433 E CB -0.461 29.336 29.700 0.163 0.000 0.746 433 E HN 0.085 nan 8.360 nan 0.000 0.450 434 S N -0.761 115.014 115.700 0.125 0.000 2.603 434 S HA 0.090 4.554 4.470 -0.011 0.000 0.220 434 S C 0.677 175.221 174.600 -0.093 0.000 0.967 434 S CA 0.413 58.610 58.200 -0.004 0.000 0.920 434 S CB -0.196 62.978 63.200 -0.043 0.000 0.773 434 S HN 0.387 nan 8.310 nan 0.000 0.529 435 R N 0.150 120.684 120.500 0.056 0.000 3.936 435 R HA -0.088 4.246 4.340 -0.011 0.000 0.366 435 R C -1.067 175.121 176.300 -0.188 0.000 1.158 435 R CA 1.103 57.105 56.100 -0.163 0.000 0.969 435 R CB -1.829 28.126 30.300 -0.575 0.000 1.504 435 R HN 0.389 nan 8.270 nan 0.000 0.538 436 E N 0.699 120.906 120.200 0.012 0.000 2.110 436 E HA 0.057 4.401 4.350 -0.011 0.000 0.300 436 E C 0.671 177.333 176.600 0.104 0.000 1.278 436 E CA 0.023 56.406 56.400 -0.030 0.000 1.365 436 E CB -0.392 29.257 29.700 -0.086 0.000 1.283 436 E HN 0.382 nan 8.360 nan 0.000 0.490 437 F N 0.138 120.060 119.950 -0.047 0.000 2.126 437 F HA -0.184 4.336 4.527 -0.011 0.000 0.299 437 F C 2.379 178.106 175.800 -0.122 0.000 1.096 437 F CA 0.614 58.623 58.000 0.016 0.000 1.255 437 F CB -0.037 39.090 39.000 0.212 0.000 0.997 437 F HN 0.393 nan 8.300 nan 0.000 0.479 438 G N 0.256 109.108 108.800 0.086 0.000 2.442 438 G HA2 -0.306 3.647 3.960 -0.011 0.000 0.219 438 G HA3 -0.306 3.647 3.960 -0.011 0.000 0.219 438 G C 1.552 176.391 174.900 -0.102 0.000 1.141 438 G CA 0.913 45.995 45.100 -0.031 0.000 0.763 438 G HN 0.267 nan 8.290 nan 0.000 0.554 439 K N 0.583 120.907 120.400 -0.128 0.000 2.057 439 K HA 0.068 4.381 4.320 -0.011 0.000 0.207 439 K C 2.789 179.221 176.600 -0.279 0.000 1.049 439 K CA 1.231 57.411 56.287 -0.178 0.000 0.931 439 K CB -0.325 32.073 32.500 -0.170 0.000 0.714 439 K HN 0.195 nan 8.250 nan 0.000 0.440 440 A N 0.815 123.371 122.820 -0.441 0.000 1.883 440 A HA -0.124 4.189 4.320 -0.011 0.000 0.217 440 A C 2.259 179.559 177.584 -0.473 0.000 1.186 440 A CA 1.786 53.373 52.037 -0.750 0.000 0.624 440 A CB -0.764 17.188 19.000 -1.746 0.000 0.822 440 A HN 0.179 nan 8.150 nan 0.000 0.444 441 V N -0.022 119.721 119.914 -0.286 0.000 2.343 441 V HA -0.275 3.838 4.120 -0.011 0.000 0.247 441 V C 2.647 178.707 176.094 -0.056 0.000 1.051 441 V CA 2.253 64.516 62.300 -0.061 0.000 1.036 441 V CB -0.839 30.978 31.823 -0.009 0.000 0.654 441 V HN 0.512 nan 8.190 nan 0.000 0.451 442 R N -0.234 120.207 120.500 -0.098 0.000 2.091 442 R HA -0.225 4.108 4.340 -0.011 0.000 0.238 442 R C 2.383 178.623 176.300 -0.101 0.000 1.136 442 R CA 1.797 57.849 56.100 -0.079 0.000 0.959 442 R CB -0.292 29.955 30.300 -0.088 0.000 0.856 442 R HN 0.509 nan 8.270 nan 0.000 0.437 443 E N 1.109 121.212 120.200 -0.161 0.000 2.072 443 E HA -0.127 4.216 4.350 -0.011 0.000 0.191 443 E C 1.748 178.242 176.600 -0.177 0.000 0.985 443 E CA 1.234 57.519 56.400 -0.191 0.000 0.801 443 E CB -0.153 29.387 29.700 -0.266 0.000 0.750 443 E HN 0.282 nan 8.360 nan 0.000 0.452 444 I N -0.100 120.386 120.570 -0.141 0.000 2.226 444 I HA -0.243 3.921 4.170 -0.011 0.000 0.245 444 I C 2.086 178.197 176.117 -0.010 0.000 1.100 444 I CA 0.858 62.129 61.300 -0.047 0.000 1.374 444 I CB -0.251 37.786 38.000 0.062 0.000 1.057 444 I HN 0.213 nan 8.210 nan 0.000 0.413 445 M N 0.165 119.771 119.600 0.009 0.000 2.319 445 M HA -0.061 4.412 4.480 -0.011 0.000 0.265 445 M C 2.520 178.820 176.300 0.001 0.000 1.068 445 M CA 1.354 56.674 55.300 0.033 0.000 1.118 445 M CB -1.305 31.332 32.600 0.062 0.000 1.395 445 M HN 0.267 nan 8.290 nan 0.000 0.435 446 A N 0.312 123.104 122.820 -0.046 0.000 1.898 446 A HA -0.097 4.216 4.320 -0.011 0.000 0.216 446 A C 2.298 179.827 177.584 -0.092 0.000 1.181 446 A CA 1.152 53.153 52.037 -0.061 0.000 0.620 446 A CB -0.772 18.172 19.000 -0.092 0.000 0.819 446 A HN 0.449 nan 8.150 nan 0.000 0.442 447 L N -0.884 120.230 121.223 -0.182 0.000 2.056 447 L HA -0.170 4.164 4.340 -0.011 0.000 0.207 447 L C 3.116 179.956 176.870 -0.050 0.000 1.078 447 L CA 0.968 55.578 54.840 -0.383 0.000 0.749 447 L CB -0.558 41.099 42.059 -0.671 0.000 0.901 447 L HN 0.447 nan 8.230 nan 0.000 0.433 448 A N -0.043 122.811 122.820 0.058 0.000 1.908 448 A HA -0.247 4.067 4.320 -0.011 0.000 0.218 448 A C 1.921 179.606 177.584 0.169 0.000 1.181 448 A CA 2.019 54.158 52.037 0.170 0.000 0.627 448 A CB -0.525 18.550 19.000 0.125 0.000 0.818 448 A HN 0.368 nan 8.150 nan 0.000 0.445 449 D N -0.186 120.278 120.400 0.108 0.000 2.117 449 D HA -0.137 4.497 4.640 -0.011 0.000 0.197 449 D C 1.935 178.324 176.300 0.147 0.000 0.987 449 D CA 0.960 55.024 54.000 0.107 0.000 0.829 449 D CB -0.386 40.454 40.800 0.066 0.000 0.961 449 D HN 0.433 nan 8.370 nan 0.000 0.460 450 L N 0.616 121.934 121.223 0.159 0.000 2.012 450 L HA -0.207 4.127 4.340 -0.011 0.000 0.210 450 L C 2.364 179.436 176.870 0.336 0.000 1.073 450 L CA 1.376 56.351 54.840 0.226 0.000 0.748 450 L CB -0.213 41.972 42.059 0.209 0.000 0.891 450 L HN -0.028 nan 8.230 nan 0.000 0.431 451 A N -0.267 122.820 122.820 0.444 0.000 1.902 451 A HA -0.228 4.086 4.320 -0.011 0.000 0.217 451 A C 1.948 179.703 177.584 0.286 0.000 1.181 451 A CA 1.862 54.105 52.037 0.343 0.000 0.623 451 A CB -0.623 18.578 19.000 0.335 0.000 0.818 451 A HN 0.523 nan 8.150 nan 0.000 0.443 452 N N -0.737 118.107 118.700 0.240 0.000 2.309 452 N HA -0.123 4.611 4.740 -0.011 0.000 0.182 452 N C 1.868 177.488 175.510 0.183 0.000 1.018 452 N CA 1.145 54.315 53.050 0.199 0.000 0.876 452 N CB -0.308 38.276 38.487 0.163 0.000 0.972 452 N HN 0.621 nan 8.380 nan 0.000 0.434 453 R N -0.067 120.542 120.500 0.182 0.000 2.073 453 R HA -0.137 4.197 4.340 -0.011 0.000 0.229 453 R C 2.194 178.576 176.300 0.136 0.000 1.120 453 R CA 0.831 57.018 56.100 0.145 0.000 0.967 453 R CB -0.350 30.031 30.300 0.135 0.000 0.862 453 R HN 0.201 nan 8.270 nan 0.000 0.436 454 Y N 0.831 121.175 120.300 0.074 0.000 2.128 454 Y HA -0.238 4.305 4.550 -0.011 0.000 0.284 454 Y C 1.899 177.805 175.900 0.010 0.000 1.154 454 Y CA 1.880 60.002 58.100 0.035 0.000 1.149 454 Y CB -0.441 38.034 38.460 0.025 0.000 0.976 454 Y HN -0.143 nan 8.280 nan 0.000 0.505 455 V N 0.892 120.816 119.914 0.017 0.000 2.407 455 V HA -0.296 3.818 4.120 -0.011 0.000 0.248 455 V C 2.063 178.084 176.094 -0.120 0.000 1.055 455 V CA 2.167 64.422 62.300 -0.076 0.000 1.049 455 V CB -0.680 31.229 31.823 0.143 0.000 0.662 455 V HN 0.450 nan 8.190 nan 0.000 0.455 456 D N -0.079 120.332 120.400 0.019 0.000 2.097 456 D HA -0.152 4.482 4.640 -0.011 0.000 0.197 456 D C 2.208 178.452 176.300 -0.093 0.000 0.984 456 D CA 1.312 55.368 54.000 0.094 0.000 0.826 456 D CB -0.137 40.762 40.800 0.165 0.000 0.973 456 D HN 0.566 nan 8.370 nan 0.000 0.460 457 E N 0.435 120.554 120.200 -0.135 0.000 2.077 457 E HA -0.161 4.182 4.350 -0.011 0.000 0.193 457 E C 2.125 178.544 176.600 -0.300 0.000 0.989 457 E CA 0.728 57.025 56.400 -0.173 0.000 0.800 457 E CB 0.040 29.659 29.700 -0.134 0.000 0.746 457 E HN 0.198 nan 8.360 nan 0.000 0.452 458 Q N -0.326 119.196 119.800 -0.464 0.000 2.230 458 Q HA 0.033 4.367 4.340 -0.011 0.000 0.202 458 Q C 0.544 176.217 176.000 -0.545 0.000 0.963 458 Q CA 0.765 56.266 55.803 -0.504 0.000 0.866 458 Q CB -0.048 28.285 28.738 -0.676 0.000 0.931 458 Q HN 0.271 nan 8.270 nan 0.000 0.452 459 A N 2.329 124.719 122.820 -0.717 0.000 1.978 459 A HA -0.143 4.170 4.320 -0.011 0.000 0.260 459 A C -1.286 175.623 177.584 -1.125 0.000 1.340 459 A CA 0.536 51.771 52.037 -1.336 0.000 0.740 459 A CB -0.880 17.444 19.000 -1.126 0.000 1.189 459 A HN 0.239 nan 8.150 nan 0.000 0.299 460 P HA -0.147 nan 4.420 nan 0.000 0.219 460 P C 1.365 178.317 177.300 -0.580 0.000 1.150 460 P CA 1.774 64.492 63.100 -0.637 0.000 0.814 460 P CB -0.309 31.067 31.700 -0.539 0.000 0.787 461 W N 0.111 121.319 121.300 -0.153 0.000 2.421 461 W HA -0.008 4.646 4.660 -0.011 0.000 0.270 461 W C 1.496 178.021 176.519 0.009 0.000 1.233 461 W CA 0.372 57.746 57.345 0.049 0.000 1.226 461 W CB -1.827 27.722 29.460 0.149 0.000 1.121 461 W HN -0.294 nan 8.180 nan 0.000 0.579 462 V N 1.037 120.725 119.914 -0.377 0.000 2.379 462 V HA -0.202 3.912 4.120 -0.011 0.000 0.243 462 V C 2.279 178.286 176.094 -0.144 0.000 1.035 462 V CA 1.637 63.836 62.300 -0.170 0.000 1.035 462 V CB -0.762 30.887 31.823 -0.290 0.000 0.673 462 V HN 0.120 nan 8.190 nan 0.000 0.457 463 V N 0.691 120.455 119.914 -0.250 0.000 2.759 463 V HA -0.166 3.948 4.120 -0.011 0.000 0.256 463 V C 2.606 178.630 176.094 -0.117 0.000 1.080 463 V CA 1.562 63.752 62.300 -0.183 0.000 1.101 463 V CB -1.087 30.595 31.823 -0.235 0.000 0.698 463 V HN 0.523 nan 8.190 nan 0.000 0.477 464 A N 1.489 124.239 122.820 -0.116 0.000 1.898 464 A HA -0.180 4.133 4.320 -0.011 0.000 0.216 464 A C 2.142 179.773 177.584 0.079 0.000 1.181 464 A CA 1.683 53.726 52.037 0.009 0.000 0.620 464 A CB -0.297 18.804 19.000 0.167 0.000 0.819 464 A HN 0.701 nan 8.150 nan 0.000 0.442 465 K N -0.122 120.324 120.400 0.076 0.000 2.458 465 K HA 0.118 4.432 4.320 -0.011 0.000 0.194 465 K C -0.206 176.415 176.600 0.036 0.000 1.024 465 K CA 0.033 56.362 56.287 0.070 0.000 1.108 465 K CB 0.081 32.633 32.500 0.087 0.000 0.846 465 K HN 0.476 nan 8.250 nan 0.000 0.518 466 Q N 2.181 121.989 119.800 0.015 0.000 2.509 466 Q HA 0.145 4.479 4.340 -0.011 0.000 0.230 466 Q C -0.629 175.374 176.000 0.005 0.000 1.089 466 Q CA -0.254 55.550 55.803 0.002 0.000 0.901 466 Q CB 1.037 29.764 28.738 -0.019 0.000 1.208 466 Q HN 0.381 nan 8.270 nan 0.000 0.529 467 E N 0.932 121.138 120.200 0.010 0.000 2.608 467 E HA 0.195 4.539 4.350 -0.011 0.000 0.259 467 E C 1.064 177.667 176.600 0.006 0.000 0.951 467 E CA 0.604 57.010 56.400 0.008 0.000 0.945 467 E CB -0.225 29.479 29.700 0.007 0.000 0.916 467 E HN 0.880 nan 8.360 nan 0.000 0.477 468 G N 1.980 110.786 108.800 0.009 0.000 2.141 468 G HA2 -0.218 3.735 3.960 -0.011 0.000 0.242 468 G HA3 -0.218 3.735 3.960 -0.011 0.000 0.242 468 G C 0.855 175.763 174.900 0.014 0.000 0.982 468 G CA 0.394 45.500 45.100 0.011 0.000 0.662 468 G HN 0.586 nan 8.290 nan 0.000 0.527 469 R N 0.131 120.642 120.500 0.018 0.000 2.613 469 R HA 0.250 4.584 4.340 -0.011 0.000 0.361 469 R C 1.083 177.414 176.300 0.052 0.000 1.072 469 R CA 0.415 56.523 56.100 0.014 0.000 1.089 469 R CB 0.055 30.345 30.300 -0.016 0.000 1.343 469 R HN 0.402 nan 8.270 nan 0.000 0.571 470 D N 1.559 122.018 120.400 0.099 0.000 2.104 470 D HA -0.171 4.463 4.640 -0.011 0.000 0.194 470 D C 1.911 178.385 176.300 0.290 0.000 0.994 470 D CA 1.897 56.043 54.000 0.243 0.000 0.830 470 D CB 0.078 40.992 40.800 0.189 0.000 0.959 470 D HN 0.197 nan 8.370 nan 0.000 0.452 471 A N 1.065 123.977 122.820 0.152 0.000 1.883 471 A HA -0.240 4.073 4.320 -0.011 0.000 0.217 471 A C 1.785 179.359 177.584 -0.018 0.000 1.186 471 A CA 1.942 54.015 52.037 0.061 0.000 0.624 471 A CB -0.605 18.416 19.000 0.035 0.000 0.822 471 A HN 0.100 nan 8.150 nan 0.000 0.444 472 D N -0.492 119.900 120.400 -0.013 0.000 2.117 472 D HA -0.135 4.499 4.640 -0.011 0.000 0.197 472 D C 1.869 178.117 176.300 -0.087 0.000 0.987 472 D CA 1.396 55.364 54.000 -0.054 0.000 0.829 472 D CB -0.409 40.357 40.800 -0.057 0.000 0.961 472 D HN 0.360 nan 8.370 nan 0.000 0.460 473 L N 1.131 122.319 121.223 -0.058 0.000 1.994 473 L HA -0.185 4.148 4.340 -0.011 0.000 0.208 473 L C 2.365 179.133 176.870 -0.170 0.000 1.071 473 L CA 1.777 56.559 54.840 -0.098 0.000 0.745 473 L CB -0.763 41.316 42.059 0.033 0.000 0.892 473 L HN -0.035 nan 8.230 nan 0.000 0.431 474 Q N -0.908 118.693 119.800 -0.330 0.000 2.135 474 Q HA -0.221 4.112 4.340 -0.011 0.000 0.204 474 Q C 2.064 177.862 176.000 -0.337 0.000 0.981 474 Q CA 1.765 57.151 55.803 -0.696 0.000 0.856 474 Q CB -0.173 27.809 28.738 -1.261 0.000 0.902 474 Q HN 0.660 nan 8.270 nan 0.000 0.425 475 A N 0.797 123.487 122.820 -0.216 0.000 1.902 475 A HA -0.158 4.156 4.320 -0.011 0.000 0.217 475 A C 1.975 179.518 177.584 -0.070 0.000 1.181 475 A CA 1.312 53.272 52.037 -0.129 0.000 0.623 475 A CB -0.602 18.345 19.000 -0.088 0.000 0.818 475 A HN 0.465 nan 8.150 nan 0.000 0.443 476 I N -0.555 119.976 120.570 -0.065 0.000 2.142 476 I HA -0.317 3.847 4.170 -0.011 0.000 0.240 476 I C 2.472 178.613 176.117 0.040 0.000 1.078 476 I CA 1.340 62.641 61.300 0.002 0.000 1.343 476 I CB -0.569 37.353 38.000 -0.129 0.000 1.046 476 I HN 0.362 nan 8.210 nan 0.000 0.405 477 C N 0.106 119.389 119.300 -0.029 0.000 2.435 477 C HA -0.091 4.362 4.460 -0.011 0.000 0.279 477 C C 3.147 178.164 174.990 0.046 0.000 1.321 477 C CA 0.907 59.951 59.018 0.043 0.000 1.752 477 C CB -0.967 26.823 27.740 0.083 0.000 1.959 477 C HN 0.484 nan 8.230 nan 0.000 0.500 478 S N 0.568 116.251 115.700 -0.029 0.000 2.387 478 S HA -0.146 4.318 4.470 -0.011 0.000 0.226 478 S C 1.781 176.353 174.600 -0.046 0.000 1.026 478 S CA 1.373 59.547 58.200 -0.043 0.000 0.972 478 S CB -0.352 62.783 63.200 -0.108 0.000 0.814 478 S HN 0.572 nan 8.310 nan 0.000 0.477 479 M N 2.360 121.932 119.600 -0.047 0.000 2.117 479 M HA -0.003 4.471 4.480 -0.011 0.000 0.262 479 M C 1.946 178.202 176.300 -0.074 0.000 1.065 479 M CA 1.719 56.956 55.300 -0.104 0.000 1.114 479 M CB -1.188 31.357 32.600 -0.092 0.000 1.361 479 M HN 0.278 nan 8.290 nan 0.000 0.408 480 G N -0.208 108.623 108.800 0.053 0.000 2.402 480 G HA2 -0.148 3.805 3.960 -0.011 0.000 0.216 480 G HA3 -0.148 3.805 3.960 -0.011 0.000 0.216 480 G C 1.560 176.530 174.900 0.117 0.000 1.162 480 G CA 1.079 46.238 45.100 0.099 0.000 0.777 480 G HN 0.544 nan 8.290 nan 0.000 0.539 481 I N 0.753 121.397 120.570 0.123 0.000 2.394 481 I HA -0.127 4.037 4.170 -0.011 0.000 0.251 481 I C 2.417 178.639 176.117 0.175 0.000 1.136 481 I CA 0.565 61.982 61.300 0.194 0.000 1.425 481 I CB -0.149 37.957 38.000 0.177 0.000 1.079 481 I HN 0.086 nan 8.210 nan 0.000 0.425 482 N N 0.754 119.483 118.700 0.047 0.000 2.270 482 N HA -0.050 4.684 4.740 -0.011 0.000 0.181 482 N C 1.947 177.509 175.510 0.087 0.000 1.016 482 N CA 1.056 54.115 53.050 0.016 0.000 0.870 482 N CB 0.018 38.419 38.487 -0.144 0.000 0.979 482 N HN 0.345 nan 8.380 nan 0.000 0.431 483 L N -0.509 120.716 121.223 0.003 0.000 2.109 483 L HA -0.105 4.229 4.340 -0.011 0.000 0.207 483 L C 2.189 179.103 176.870 0.073 0.000 1.086 483 L CA 0.719 55.477 54.840 -0.137 0.000 0.760 483 L CB -0.443 41.404 42.059 -0.354 0.000 0.910 483 L HN 0.055 nan 8.230 nan 0.000 0.437 484 F N 0.841 120.799 119.950 0.014 0.000 2.134 484 F HA -0.201 4.320 4.527 -0.011 0.000 0.299 484 F C 2.798 178.608 175.800 0.016 0.000 1.097 484 F CA 1.363 59.392 58.000 0.049 0.000 1.264 484 F CB -0.298 38.752 39.000 0.083 0.000 1.001 484 F HN -0.107 nan 8.300 nan 0.000 0.479 485 R N 0.813 121.293 120.500 -0.032 0.000 2.091 485 R HA -0.139 4.195 4.340 -0.011 0.000 0.238 485 R C 2.097 178.229 176.300 -0.280 0.000 1.136 485 R CA 2.043 58.038 56.100 -0.176 0.000 0.959 485 R CB -1.033 29.228 30.300 -0.064 0.000 0.856 485 R HN 0.340 nan 8.270 nan 0.000 0.437 486 V N 1.646 121.422 119.914 -0.230 0.000 2.307 486 V HA -0.236 3.878 4.120 -0.011 0.000 0.245 486 V C 2.624 178.382 176.094 -0.560 0.000 1.045 486 V CA 1.642 63.684 62.300 -0.431 0.000 1.024 486 V CB -0.461 31.171 31.823 -0.318 0.000 0.651 486 V HN 0.252 nan 8.190 nan 0.000 0.449 487 L N -1.109 119.966 121.223 -0.246 0.000 2.012 487 L HA -0.209 4.124 4.340 -0.011 0.000 0.210 487 L C 2.615 179.368 176.870 -0.195 0.000 1.073 487 L CA 1.351 56.120 54.840 -0.118 0.000 0.748 487 L CB -0.588 41.483 42.059 0.020 0.000 0.891 487 L HN 0.289 nan 8.230 nan 0.000 0.431 488 M N -0.737 118.630 119.600 -0.387 0.000 2.279 488 M HA -0.127 4.347 4.480 -0.011 0.000 0.264 488 M C 2.261 178.443 176.300 -0.197 0.000 1.062 488 M CA 1.563 56.657 55.300 -0.344 0.000 1.099 488 M CB -1.383 30.872 32.600 -0.575 0.000 1.394 488 M HN 0.244 nan 8.290 nan 0.000 0.426 489 T N -0.379 114.011 114.554 -0.274 0.000 2.812 489 T HA -0.120 4.223 4.350 -0.011 0.000 0.264 489 T C 1.600 176.302 174.700 0.003 0.000 1.042 489 T CA 1.137 63.113 62.100 -0.207 0.000 1.140 489 T CB -0.289 68.331 68.868 -0.413 0.000 0.870 489 T HN 0.217 nan 8.240 nan 0.000 0.445 490 Y N 1.121 121.418 120.300 -0.005 0.000 2.293 490 Y HA 0.152 4.695 4.550 -0.011 0.000 0.291 490 Y C 1.983 178.088 175.900 0.342 0.000 1.137 490 Y CA -0.097 58.134 58.100 0.218 0.000 1.202 490 Y CB -0.740 37.787 38.460 0.112 0.000 0.990 490 Y HN 0.186 nan 8.280 nan 0.000 0.537 491 L N -0.418 120.984 121.223 0.298 0.000 2.592 491 L HA 0.009 4.342 4.340 -0.011 0.000 0.227 491 L C 2.247 179.152 176.870 0.058 0.000 1.127 491 L CA 0.260 55.221 54.840 0.201 0.000 0.884 491 L CB -0.238 41.904 42.059 0.137 0.000 1.065 491 L HN 0.056 nan 8.230 nan 0.000 0.457 492 K N 1.368 121.797 120.400 0.050 0.000 2.113 492 K HA -0.186 4.128 4.320 -0.011 0.000 0.208 492 K C -0.664 175.900 176.600 -0.059 0.000 1.047 492 K CA 1.600 57.891 56.287 0.006 0.000 0.928 492 K CB -0.555 31.965 32.500 0.033 0.000 0.716 492 K HN 0.167 nan 8.250 nan 0.000 0.446 493 P HA -0.098 nan 4.420 nan 0.000 0.221 493 P C 0.948 178.073 177.300 -0.291 0.000 1.150 493 P CA 0.870 63.786 63.100 -0.307 0.000 0.800 493 P CB 0.222 31.540 31.700 -0.636 0.000 0.787 494 V N -1.440 118.321 119.914 -0.255 0.000 2.500 494 V HA -0.006 4.107 4.120 -0.011 0.000 0.243 494 V C 1.278 177.399 176.094 0.045 0.000 1.039 494 V CA 1.137 63.371 62.300 -0.110 0.000 1.053 494 V CB -0.649 31.168 31.823 -0.010 0.000 0.695 494 V HN -0.009 nan 8.190 nan 0.000 0.463 495 L N 0.767 122.024 121.223 0.057 0.000 2.502 495 L HA 0.328 4.661 4.340 -0.011 0.000 0.247 495 L C -1.972 174.950 176.870 0.086 0.000 1.180 495 L CA -1.351 53.551 54.840 0.103 0.000 0.956 495 L CB 1.104 43.222 42.059 0.099 0.000 1.282 495 L HN 0.099 nan 8.230 nan 0.000 0.470 496 P HA -0.183 nan 4.420 nan 0.000 0.215 496 P C 1.366 178.718 177.300 0.086 0.000 1.157 496 P CA 1.249 64.393 63.100 0.073 0.000 0.874 496 P CB 0.294 32.041 31.700 0.078 0.000 0.790 497 K N -0.881 119.584 120.400 0.109 0.000 2.031 497 K HA -0.040 4.274 4.320 -0.011 0.000 0.205 497 K C 2.003 178.679 176.600 0.126 0.000 1.049 497 K CA 0.850 57.203 56.287 0.110 0.000 0.939 497 K CB -1.425 31.141 32.500 0.111 0.000 0.717 497 K HN 0.109 nan 8.250 nan 0.000 0.438 498 L N 1.728 123.049 121.223 0.163 0.000 2.083 498 L HA -0.136 4.198 4.340 -0.011 0.000 0.209 498 L C 1.917 178.864 176.870 0.128 0.000 1.083 498 L CA 1.907 56.857 54.840 0.182 0.000 0.752 498 L CB -0.970 41.216 42.059 0.211 0.000 0.899 498 L HN 0.125 nan 8.230 nan 0.000 0.433 499 T N -0.387 114.220 114.554 0.090 0.000 2.746 499 T HA -0.182 4.161 4.350 -0.011 0.000 0.267 499 T C 1.672 176.413 174.700 0.069 0.000 1.039 499 T CA 1.778 63.910 62.100 0.054 0.000 1.142 499 T CB -0.218 68.668 68.868 0.031 0.000 0.866 499 T HN 0.506 nan 8.240 nan 0.000 0.444 500 E N 0.814 121.061 120.200 0.078 0.000 2.077 500 E HA -0.107 4.236 4.350 -0.011 0.000 0.193 500 E C 2.572 179.232 176.600 0.100 0.000 0.989 500 E CA 0.798 57.245 56.400 0.079 0.000 0.800 500 E CB -0.120 29.625 29.700 0.074 0.000 0.746 500 E HN 0.409 nan 8.360 nan 0.000 0.452 501 R N 0.412 120.981 120.500 0.115 0.000 2.092 501 R HA -0.064 4.270 4.340 -0.011 0.000 0.231 501 R C 2.352 178.753 176.300 0.170 0.000 1.119 501 R CA 1.027 57.208 56.100 0.135 0.000 0.970 501 R CB -0.240 30.140 30.300 0.133 0.000 0.864 501 R HN 0.101 nan 8.270 nan 0.000 0.440 502 A N 1.395 124.325 122.820 0.183 0.000 1.930 502 A HA -0.160 4.153 4.320 -0.011 0.000 0.217 502 A C 1.857 179.582 177.584 0.236 0.000 1.175 502 A CA 1.168 53.376 52.037 0.285 0.000 0.627 502 A CB -0.227 18.908 19.000 0.224 0.000 0.815 502 A HN 0.295 nan 8.150 nan 0.000 0.443 503 E N -0.136 120.140 120.200 0.128 0.000 2.150 503 E HA -0.082 4.261 4.350 -0.011 0.000 0.193 503 E C 2.249 178.904 176.600 0.091 0.000 0.985 503 E CA 0.827 57.275 56.400 0.079 0.000 0.814 503 E CB -0.256 29.475 29.700 0.052 0.000 0.752 503 E HN 0.625 nan 8.360 nan 0.000 0.466 504 A N 1.186 124.082 122.820 0.126 0.000 1.898 504 A HA -0.176 4.137 4.320 -0.011 0.000 0.216 504 A C 1.972 179.658 177.584 0.171 0.000 1.181 504 A CA 1.065 53.181 52.037 0.130 0.000 0.620 504 A CB -0.637 18.446 19.000 0.138 0.000 0.819 504 A HN 0.365 nan 8.150 nan 0.000 0.442 505 F N 0.739 120.727 119.950 0.063 0.000 2.102 505 F HA -0.067 4.453 4.527 -0.011 0.000 0.298 505 F C 1.633 177.484 175.800 0.084 0.000 1.105 505 F CA 1.615 59.647 58.000 0.052 0.000 1.239 505 F CB -0.481 38.447 39.000 -0.120 0.000 0.991 505 F HN 0.104 nan 8.300 nan 0.000 0.474 506 L N 0.336 121.349 121.223 -0.349 0.000 2.478 506 L HA -0.019 4.315 4.340 -0.011 0.000 0.223 506 L C 0.522 177.372 176.870 -0.034 0.000 1.140 506 L CA 0.909 55.516 54.840 -0.388 0.000 0.842 506 L CB -1.049 40.895 42.059 -0.192 0.000 0.953 506 L HN 0.290 nan 8.230 nan 0.000 0.452 507 N N -0.154 118.552 118.700 0.010 0.000 2.740 507 N HA -0.150 4.583 4.740 -0.011 0.000 0.248 507 N C -0.825 174.762 175.510 0.129 0.000 1.062 507 N CA 0.591 53.684 53.050 0.072 0.000 0.704 507 N CB -0.648 37.850 38.487 0.019 0.000 0.968 507 N HN 0.294 nan 8.380 nan 0.000 0.547 508 T N -0.569 114.019 114.554 0.057 0.000 3.012 508 T HA 0.177 4.520 4.350 -0.011 0.000 0.330 508 T C -0.887 173.813 174.700 0.001 0.000 1.321 508 T CA -0.789 61.322 62.100 0.018 0.000 1.067 508 T CB 2.460 71.287 68.868 -0.067 0.000 1.235 508 T HN 0.197 nan 8.240 nan 0.000 0.479 509 E N 2.355 122.555 120.200 0.000 0.000 2.313 509 E HA 0.379 4.722 4.350 -0.011 0.000 0.276 509 E C -0.828 175.761 176.600 -0.019 0.000 1.031 509 E CA -0.555 55.846 56.400 0.001 0.000 0.857 509 E CB 0.595 30.300 29.700 0.008 0.000 1.040 509 E HN 0.480 nan 8.360 nan 0.000 0.408 510 L N 4.758 125.968 121.223 -0.021 0.000 2.260 510 L HA 0.262 4.596 4.340 -0.011 0.000 0.289 510 L C 0.386 177.250 176.870 -0.009 0.000 1.057 510 L CA -0.424 54.391 54.840 -0.041 0.000 0.811 510 L CB 0.896 42.918 42.059 -0.061 0.000 1.184 510 L HN 0.620 nan 8.230 nan 0.000 0.429 511 T N -1.880 112.668 114.554 -0.009 0.000 2.912 511 T HA 0.166 4.509 4.350 -0.011 0.000 0.288 511 T C 0.751 175.495 174.700 0.072 0.000 1.030 511 T CA -0.750 61.377 62.100 0.045 0.000 1.020 511 T CB 1.813 70.701 68.868 0.033 0.000 1.056 511 T HN 0.640 nan 8.240 nan 0.000 0.480 512 W N 1.508 122.788 121.300 -0.033 0.000 2.338 512 W HA -0.133 4.521 4.660 -0.010 0.000 0.304 512 W C 0.519 177.044 176.519 0.010 0.000 1.212 512 W CA 1.899 59.249 57.345 0.009 0.000 1.264 512 W CB -0.148 29.317 29.460 0.008 0.000 1.142 512 W HN 0.756 nan 8.180 nan 0.000 0.512 513 D N -0.810 119.688 120.400 0.163 0.000 2.323 513 D HA -0.020 4.614 4.640 -0.011 0.000 0.209 513 D C 2.284 178.580 176.300 -0.005 0.000 0.973 513 D CA 1.209 55.254 54.000 0.075 0.000 0.874 513 D CB -0.879 39.979 40.800 0.097 0.000 0.930 513 D HN 0.218 nan 8.370 nan 0.000 0.521 514 G N 1.908 110.694 108.800 -0.023 0.000 2.462 514 G HA2 -0.219 3.735 3.960 -0.011 0.000 0.220 514 G HA3 -0.219 3.735 3.960 -0.011 0.000 0.220 514 G C 1.709 176.569 174.900 -0.066 0.000 1.121 514 G CA 0.576 45.649 45.100 -0.045 0.000 0.758 514 G HN 0.472 nan 8.290 nan 0.000 0.559 515 I N -2.037 118.463 120.570 -0.117 0.000 2.700 515 I HA -0.099 4.064 4.170 -0.011 0.000 0.261 515 I C 2.018 178.145 176.117 0.016 0.000 1.219 515 I CA 0.937 62.172 61.300 -0.108 0.000 1.463 515 I CB -0.221 37.601 38.000 -0.297 0.000 1.092 515 I HN 0.016 nan 8.210 nan 0.000 0.452 516 Q N 1.251 121.051 119.800 -0.001 0.000 2.364 516 Q HA -0.043 4.291 4.340 -0.011 0.000 0.207 516 Q C 0.233 176.275 176.000 0.070 0.000 0.970 516 Q CA 1.031 56.864 55.803 0.050 0.000 0.888 516 Q CB -0.287 28.465 28.738 0.024 0.000 0.951 516 Q HN 0.668 nan 8.270 nan 0.000 0.469 517 Q N 1.110 120.926 119.800 0.027 0.000 2.508 517 Q HA 0.269 4.602 4.340 -0.011 0.000 0.247 517 Q C -2.289 173.666 176.000 -0.075 0.000 1.047 517 Q CA -1.672 54.116 55.803 -0.025 0.000 0.783 517 Q CB 1.586 30.301 28.738 -0.039 0.000 1.172 517 Q HN 0.044 nan 8.270 nan 0.000 0.515 518 P HA -0.032 nan 4.420 nan 0.000 0.269 518 P C -0.564 176.591 177.300 -0.242 0.000 1.217 518 P CA -0.155 62.772 63.100 -0.287 0.000 0.783 518 P CB 1.012 32.301 31.700 -0.684 0.000 0.898 519 L N 2.108 123.176 121.223 -0.260 0.000 2.385 519 L HA 0.254 4.588 4.340 -0.011 0.000 0.281 519 L C 0.402 177.172 176.870 -0.168 0.000 1.106 519 L CA -0.064 54.606 54.840 -0.284 0.000 0.856 519 L CB -0.505 41.297 42.059 -0.429 0.000 1.186 519 L HN 0.193 nan 8.230 nan 0.000 0.453 520 L N 2.775 123.936 121.223 -0.102 0.000 2.365 520 L HA 0.534 4.867 4.340 -0.011 0.000 0.273 520 L C 1.013 177.885 176.870 0.005 0.000 1.000 520 L CA -0.835 53.966 54.840 -0.064 0.000 0.819 520 L CB 1.811 43.819 42.059 -0.085 0.000 1.284 520 L HN 0.771 nan 8.230 nan 0.000 0.418 521 G N 0.946 109.746 108.800 0.000 0.000 2.390 521 G HA2 -0.314 3.639 3.960 -0.011 0.000 0.299 521 G HA3 -0.314 3.639 3.960 -0.011 0.000 0.299 521 G C -0.259 174.671 174.900 0.051 0.000 1.002 521 G CA 0.575 45.684 45.100 0.014 0.000 0.979 521 G HN 0.858 nan 8.290 nan 0.000 0.513 522 H N -0.839 118.200 119.070 -0.053 0.000 2.469 522 H HA 0.638 5.187 4.556 -0.011 0.000 0.342 522 H C 0.178 175.478 175.328 -0.047 0.000 1.115 522 H CA -1.020 54.995 56.048 -0.054 0.000 1.204 522 H CB 1.247 30.963 29.762 -0.076 0.000 1.492 522 H HN 0.141 nan 8.280 nan 0.000 0.499 523 K N 4.587 124.713 120.400 -0.456 0.000 2.276 523 K HA 0.352 4.666 4.320 -0.011 0.000 0.285 523 K C -1.122 175.301 176.600 -0.295 0.000 1.062 523 K CA -0.513 55.610 56.287 -0.273 0.000 0.918 523 K CB 0.269 32.647 32.500 -0.204 0.000 1.055 523 K HN 0.425 nan 8.250 nan 0.000 0.477 524 V N 1.246 121.097 119.914 -0.105 0.000 2.975 524 V HA 0.621 4.735 4.120 -0.011 0.000 0.318 524 V C -0.387 175.719 176.094 0.019 0.000 1.077 524 V CA -1.023 61.205 62.300 -0.121 0.000 1.000 524 V CB 1.696 33.377 31.823 -0.237 0.000 1.066 524 V HN 0.737 nan 8.190 nan 0.000 0.452 525 N N 1.576 120.333 118.700 0.096 0.000 2.472 525 N HA 0.592 5.326 4.740 -0.011 0.000 0.289 525 N C -2.775 172.984 175.510 0.416 0.000 1.156 525 N CA -1.522 51.656 53.050 0.213 0.000 0.940 525 N CB 1.428 40.024 38.487 0.182 0.000 1.200 525 N HN 0.514 nan 8.380 nan 0.000 0.511 526 P HA 0.263 nan 4.420 nan 0.000 0.274 526 P C -0.959 176.529 177.300 0.313 0.000 1.237 526 P CA -0.053 63.193 63.100 0.243 0.000 0.793 526 P CB 0.362 32.114 31.700 0.087 0.000 0.977 527 F N -1.292 118.675 119.950 0.027 0.000 2.601 527 F HA 0.637 5.158 4.527 -0.011 0.000 0.309 527 F C -0.555 175.209 175.800 -0.059 0.000 1.089 527 F CA -1.501 56.491 58.000 -0.013 0.000 0.940 527 F CB 1.315 40.263 39.000 -0.087 0.000 1.273 527 F HN 0.071 nan 8.300 nan 0.000 0.450 528 K N 2.315 122.724 120.400 0.015 0.000 2.107 528 K HA 0.728 5.042 4.320 -0.011 0.000 0.251 528 K C 0.140 176.773 176.600 0.054 0.000 1.012 528 K CA -0.365 55.881 56.287 -0.067 0.000 0.920 528 K CB 1.308 33.805 32.500 -0.005 0.000 1.033 528 K HN 1.122 nan 8.250 nan 0.000 0.478 529 A N 3.126 125.943 122.820 -0.005 0.000 2.600 529 A HA -0.090 4.224 4.320 -0.011 0.000 0.253 529 A C 1.030 178.719 177.584 0.175 0.000 0.997 529 A CA 0.503 52.590 52.037 0.084 0.000 0.820 529 A CB -0.363 18.652 19.000 0.025 0.000 0.888 529 A HN 0.809 nan 8.150 nan 0.000 0.508 530 L N 1.306 122.681 121.223 0.253 0.000 2.240 530 L HA 0.076 4.409 4.340 -0.011 0.000 0.211 530 L C 0.248 177.251 176.870 0.223 0.000 1.106 530 L CA 0.920 55.877 54.840 0.195 0.000 0.793 530 L CB -0.080 42.037 42.059 0.097 0.000 0.927 530 L HN 0.793 nan 8.230 nan 0.000 0.446 531 Y N 0.064 120.407 120.300 0.071 0.000 2.299 531 Y HA 0.288 4.832 4.550 -0.011 0.000 0.318 531 Y C -0.801 175.124 175.900 0.041 0.000 1.205 531 Y CA -1.409 56.724 58.100 0.055 0.000 1.106 531 Y CB 0.832 39.320 38.460 0.048 0.000 1.246 531 Y HN -0.071 nan 8.280 nan 0.000 0.415 532 N N 4.742 123.416 118.700 -0.043 0.000 2.524 532 N HA 0.385 5.119 4.740 -0.011 0.000 0.283 532 N C -0.414 175.169 175.510 0.122 0.000 1.142 532 N CA -0.561 52.507 53.050 0.030 0.000 0.984 532 N CB 1.165 39.626 38.487 -0.043 0.000 1.155 532 N HN 0.612 nan 8.380 nan 0.000 0.467 533 R N 0.718 121.285 120.500 0.113 0.000 2.694 533 R HA 0.292 4.625 4.340 -0.011 0.000 0.268 533 R C 0.564 176.927 176.300 0.106 0.000 1.061 533 R CA -0.040 56.131 56.100 0.118 0.000 1.133 533 R CB 0.349 30.692 30.300 0.071 0.000 1.020 533 R HN 0.590 nan 8.270 nan 0.000 0.475 534 I N -1.567 119.076 120.570 0.122 0.000 2.863 534 I HA 0.519 4.682 4.170 -0.011 0.000 0.311 534 I C -0.522 175.671 176.117 0.128 0.000 1.026 534 I CA -0.988 60.407 61.300 0.159 0.000 1.077 534 I CB 2.059 40.208 38.000 0.249 0.000 1.262 534 I HN 0.598 nan 8.210 nan 0.000 0.461 535 D N 3.812 124.309 120.400 0.161 0.000 2.552 535 D HA 0.221 4.854 4.640 -0.011 0.000 0.239 535 D C 0.366 176.761 176.300 0.160 0.000 1.139 535 D CA -0.758 53.315 54.000 0.122 0.000 0.914 535 D CB 1.870 42.716 40.800 0.076 0.000 1.461 535 D HN 0.423 nan 8.370 nan 0.000 0.462 536 M N 0.439 120.111 119.600 0.120 0.000 2.358 536 M HA -0.064 4.410 4.480 -0.011 0.000 0.264 536 M C 1.921 178.284 176.300 0.105 0.000 1.064 536 M CA 1.248 56.622 55.300 0.124 0.000 1.093 536 M CB -0.974 31.680 32.600 0.089 0.000 1.401 536 M HN 0.449 nan 8.290 nan 0.000 0.440 537 R N -0.356 120.189 120.500 0.076 0.000 2.120 537 R HA -0.145 4.189 4.340 -0.011 0.000 0.234 537 R C 2.070 178.390 176.300 0.032 0.000 1.123 537 R CA 1.088 57.214 56.100 0.044 0.000 0.975 537 R CB -0.273 30.042 30.300 0.026 0.000 0.866 537 R HN 0.577 nan 8.270 nan 0.000 0.446 538 Q N 0.068 119.898 119.800 0.049 0.000 2.172 538 Q HA -0.066 4.267 4.340 -0.011 0.000 0.200 538 Q C 2.183 178.187 176.000 0.008 0.000 0.964 538 Q CA 1.085 56.856 55.803 -0.053 0.000 0.855 538 Q CB 0.110 28.758 28.738 -0.151 0.000 0.918 538 Q HN 0.144 nan 8.270 nan 0.000 0.444 539 V N 1.367 121.426 119.914 0.241 0.000 2.358 539 V HA -0.241 3.873 4.120 -0.011 0.000 0.246 539 V C 1.887 178.014 176.094 0.055 0.000 1.047 539 V CA 1.841 64.282 62.300 0.235 0.000 1.035 539 V CB -0.438 31.523 31.823 0.230 0.000 0.658 539 V HN 0.347 nan 8.190 nan 0.000 0.452 540 E N 0.379 120.605 120.200 0.042 0.000 2.085 540 E HA -0.217 4.126 4.350 -0.011 0.000 0.194 540 E C 2.320 178.899 176.600 -0.036 0.000 0.994 540 E CA 1.364 57.770 56.400 0.010 0.000 0.801 540 E CB -0.338 29.375 29.700 0.021 0.000 0.743 540 E HN 0.607 nan 8.360 nan 0.000 0.453 541 A N 1.219 124.001 122.820 -0.063 0.000 1.902 541 A HA -0.165 4.149 4.320 -0.011 0.000 0.217 541 A C 2.179 179.587 177.584 -0.294 0.000 1.181 541 A CA 1.066 53.053 52.037 -0.082 0.000 0.623 541 A CB -0.531 18.476 19.000 0.011 0.000 0.818 541 A HN 0.238 nan 8.150 nan 0.000 0.443 542 L N -0.028 120.852 121.223 -0.572 0.000 2.017 542 L HA -0.117 4.217 4.340 -0.011 0.000 0.208 542 L C 2.351 179.061 176.870 -0.267 0.000 1.073 542 L CA 2.059 56.427 54.840 -0.787 0.000 0.745 542 L CB -0.570 41.201 42.059 -0.479 0.000 0.894 542 L HN 0.139 nan 8.230 nan 0.000 0.432 543 V N -0.091 119.752 119.914 -0.119 0.000 2.343 543 V HA -0.226 3.888 4.120 -0.011 0.000 0.247 543 V C 2.699 178.784 176.094 -0.015 0.000 1.051 543 V CA 1.830 64.113 62.300 -0.028 0.000 1.036 543 V CB -0.722 31.104 31.823 0.004 0.000 0.654 543 V HN 0.470 nan 8.190 nan 0.000 0.451 544 E N 0.349 120.533 120.200 -0.027 0.000 2.077 544 E HA -0.178 4.166 4.350 -0.011 0.000 0.193 544 E C 2.376 178.983 176.600 0.013 0.000 0.989 544 E CA 1.536 57.936 56.400 -0.000 0.000 0.800 544 E CB -0.556 29.145 29.700 0.002 0.000 0.746 544 E HN 0.568 nan 8.360 nan 0.000 0.452 545 A N 0.949 123.771 122.820 0.004 0.000 1.933 545 A HA -0.146 4.168 4.320 -0.011 0.000 0.218 545 A C 2.479 180.101 177.584 0.064 0.000 1.175 545 A CA 1.795 53.865 52.037 0.056 0.000 0.628 545 A CB -0.457 18.625 19.000 0.135 0.000 0.814 545 A HN 0.176 nan 8.150 nan 0.000 0.444 546 S N -0.360 115.369 115.700 0.049 0.000 2.402 546 S HA -0.109 4.354 4.470 -0.011 0.000 0.229 546 S C 1.884 176.538 174.600 0.090 0.000 1.021 546 S CA 1.443 59.697 58.200 0.089 0.000 0.974 546 S CB -0.156 63.100 63.200 0.093 0.000 0.800 546 S HN 0.629 nan 8.310 nan 0.000 0.484 547 K N 1.258 121.694 120.400 0.061 0.000 2.025 547 K HA -0.057 4.257 4.320 -0.011 0.000 0.207 547 K C 2.660 179.288 176.600 0.046 0.000 1.049 547 K CA 1.415 57.733 56.287 0.051 0.000 0.933 547 K CB -0.365 32.157 32.500 0.036 0.000 0.714 547 K HN 0.486 nan 8.250 nan 0.000 0.438 548 E N 1.956 122.182 120.200 0.044 0.000 2.204 548 E HA -0.226 4.117 4.350 -0.011 0.000 0.195 548 E C 1.630 178.257 176.600 0.044 0.000 0.990 548 E CA 1.582 58.006 56.400 0.039 0.000 0.821 548 E CB -0.645 29.078 29.700 0.038 0.000 0.750 548 E HN 0.543 nan 8.360 nan 0.000 0.477 549 E N -0.432 119.806 120.200 0.062 0.000 2.152 549 E HA 0.186 4.530 4.350 -0.011 0.000 0.192 549 E C 1.689 178.324 176.600 0.057 0.000 0.983 549 E CA 0.445 56.887 56.400 0.069 0.000 0.818 549 E CB -0.453 29.309 29.700 0.103 0.000 0.758 549 E HN 0.636 nan 8.360 nan 0.000 0.467 550 V N 0.000 119.945 119.914 0.051 0.000 2.409 550 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 550 V CA 0.000 62.312 62.300 0.020 0.000 1.235 550 V CB 0.000 31.828 31.823 0.007 0.000 1.184 550 V HN 0.000 nan 8.190 nan 0.000 0.556