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 1pg0_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKILVTCAL PYANGSIHLG HMLEHIQADV WVRYQRMRGH EVNFICADDA DATA SEQUENCE HGTPIMLKAQ QLGITPEQMI GEMSQEHQTD FAGFNISYDN YHSTHSEENR DATA SEQUENCE QLSELIYSRL KENGFIKNRT ISQLYDXXXX 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 0.000 177.663 177.584 0.131 0.000 1.274 4 A CA 0.000 52.164 52.037 0.212 0.000 0.836 4 A CB 0.000 19.055 19.000 0.091 0.000 0.831 5 K N 0.971 121.417 120.400 0.078 0.000 2.120 5 K HA 0.503 4.837 4.320 0.022 0.000 0.245 5 K C -0.268 176.320 176.600 -0.020 0.000 1.024 5 K CA -0.210 56.026 56.287 -0.086 0.000 0.906 5 K CB 1.013 33.346 32.500 -0.279 0.000 1.051 5 K HN 0.498 nan 8.250 nan 0.000 0.491 6 K N 1.653 122.008 120.400 -0.075 0.000 2.307 6 K HA 0.413 4.747 4.320 0.022 0.000 0.263 6 K C -0.780 175.794 176.600 -0.043 0.000 0.973 6 K CA -0.300 55.953 56.287 -0.055 0.000 0.846 6 K CB 0.888 33.211 32.500 -0.296 0.000 1.100 6 K HN 0.404 nan 8.250 nan 0.000 0.438 7 I N 3.827 124.492 120.570 0.158 0.000 2.545 7 I HA 0.380 4.564 4.170 0.022 0.000 0.292 7 I C -0.910 175.384 176.117 0.296 0.000 1.040 7 I CA -0.961 60.464 61.300 0.208 0.000 1.068 7 I CB 1.950 40.113 38.000 0.272 0.000 1.251 7 I HN 0.392 nan 8.210 nan 0.000 0.424 8 L N 7.224 128.555 121.223 0.179 0.000 2.343 8 L HA 0.686 5.040 4.340 0.022 0.000 0.278 8 L C -1.360 175.589 176.870 0.131 0.000 0.996 8 L CA -0.546 54.325 54.840 0.051 0.000 0.831 8 L CB 1.430 43.335 42.059 -0.256 0.000 1.232 8 L HN 0.346 nan 8.230 nan 0.000 0.413 9 V N 3.006 123.095 119.914 0.291 0.000 2.604 9 V HA 0.676 4.810 4.120 0.022 0.000 0.305 9 V C 0.144 176.526 176.094 0.481 0.000 1.043 9 V CA -0.373 62.169 62.300 0.403 0.000 0.888 9 V CB 2.103 34.215 31.823 0.483 0.000 0.995 9 V HN 0.854 nan 8.190 nan 0.000 0.429 10 T N 0.452 115.264 114.554 0.430 0.000 2.887 10 T HA 0.690 5.053 4.350 0.022 0.000 0.292 10 T C -0.705 174.262 174.700 0.445 0.000 1.087 10 T CA -0.609 61.734 62.100 0.405 0.000 1.009 10 T CB 1.768 70.679 68.868 0.071 0.000 1.203 10 T HN 0.628 nan 8.240 nan 0.000 0.518 11 C N 1.364 120.870 119.300 0.342 0.000 2.614 11 C HA 0.907 5.381 4.460 0.022 0.000 0.320 11 C C 1.121 176.245 174.990 0.224 0.000 1.200 11 C CA -0.555 58.574 59.018 0.186 0.000 1.700 11 C CB 1.000 28.621 27.740 -0.198 0.000 2.275 11 C HN 1.264 nan 8.230 nan 0.000 0.492 12 A N 2.107 125.048 122.820 0.200 0.000 2.507 12 A HA 0.394 4.728 4.320 0.022 0.000 0.235 12 A C -0.265 177.381 177.584 0.103 0.000 1.070 12 A CA 0.161 52.329 52.037 0.218 0.000 0.768 12 A CB -0.003 19.102 19.000 0.175 0.000 1.011 12 A HN 0.835 nan 8.150 nan 0.000 0.502 13 L N 2.855 124.037 121.223 -0.068 0.000 2.325 13 L HA 0.263 4.616 4.340 0.022 0.000 0.284 13 L C -2.139 174.601 176.870 -0.216 0.000 1.089 13 L CA -1.728 52.995 54.840 -0.195 0.000 0.836 13 L CB 0.467 42.289 42.059 -0.395 0.000 1.184 13 L HN 0.435 nan 8.230 nan 0.000 0.444 14 P HA -0.020 nan 4.420 nan 0.000 0.265 14 P C -0.770 176.489 177.300 -0.069 0.000 1.193 14 P CA -0.044 62.998 63.100 -0.096 0.000 0.765 14 P CB 0.242 31.845 31.700 -0.163 0.000 0.823 15 Y N 1.273 121.573 120.300 -0.000 0.000 2.497 15 Y HA 0.201 4.764 4.550 0.021 0.000 0.334 15 Y C 1.621 177.578 175.900 0.094 0.000 1.199 15 Y CA 0.020 58.114 58.100 -0.009 0.000 1.425 15 Y CB 0.146 38.604 38.460 -0.003 0.000 1.291 15 Y HN 0.427 nan 8.280 nan 0.000 0.562 16 A N 2.909 125.875 122.820 0.243 0.000 2.416 16 A HA 0.019 4.353 4.320 0.022 0.000 0.252 16 A C 0.555 178.172 177.584 0.054 0.000 1.353 16 A CA 0.214 52.318 52.037 0.112 0.000 0.996 16 A CB -1.415 17.592 19.000 0.013 0.000 0.961 16 A HN 0.803 nan 8.150 nan 0.000 0.523 17 N N -1.495 117.274 118.700 0.115 0.000 2.291 17 N HA 0.423 5.176 4.740 0.022 0.000 0.244 17 N C 0.171 175.743 175.510 0.103 0.000 1.216 17 N CA 0.385 53.464 53.050 0.048 0.000 0.879 17 N CB 0.705 39.179 38.487 -0.020 0.000 1.167 17 N HN 0.252 nan 8.380 nan 0.000 0.515 18 G N -1.281 107.632 108.800 0.188 0.000 2.601 18 G HA2 0.455 4.429 3.960 0.022 0.000 0.291 18 G HA3 0.455 4.429 3.960 0.022 0.000 0.291 18 G C -1.400 173.689 174.900 0.314 0.000 1.456 18 G CA -0.714 44.524 45.100 0.230 0.000 0.804 18 G HN 0.045 nan 8.290 nan 0.000 0.499 19 S N -0.053 115.805 115.700 0.263 0.000 2.603 19 S HA 0.443 4.926 4.470 0.022 0.000 0.268 19 S C 0.721 175.379 174.600 0.096 0.000 1.317 19 S CA -0.521 57.803 58.200 0.207 0.000 1.012 19 S CB 0.655 63.959 63.200 0.173 0.000 0.926 19 S HN 0.432 nan 8.310 nan 0.000 0.539 20 I N 3.190 123.686 120.570 -0.124 0.000 2.588 20 I HA 0.198 4.381 4.170 0.022 0.000 0.283 20 I C 0.588 176.690 176.117 -0.025 0.000 1.119 20 I CA 0.135 61.289 61.300 -0.243 0.000 1.419 20 I CB -0.395 37.252 38.000 -0.588 0.000 1.394 20 I HN 0.771 nan 8.210 nan 0.000 0.562 21 H N 4.312 123.485 119.070 0.172 0.000 2.824 21 H HA 0.527 5.097 4.556 0.023 0.000 0.345 21 H C 0.512 175.765 175.328 -0.125 0.000 1.252 21 H CA -1.010 54.960 56.048 -0.131 0.000 1.246 21 H CB 0.520 30.018 29.762 -0.440 0.000 1.908 21 H HN 0.328 nan 8.280 nan 0.000 0.601 22 L N -0.071 121.184 121.223 0.054 0.000 2.265 22 L HA -0.040 4.314 4.340 0.022 0.000 0.215 22 L C 2.280 179.223 176.870 0.122 0.000 1.117 22 L CA 1.362 56.210 54.840 0.012 0.000 0.782 22 L CB -0.716 41.312 42.059 -0.052 0.000 0.914 22 L HN 0.972 nan 8.230 nan 0.000 0.441 23 G N -0.781 108.184 108.800 0.275 0.000 2.404 23 G HA2 -0.236 3.738 3.960 0.022 0.000 0.215 23 G HA3 -0.236 3.738 3.960 0.022 0.000 0.215 23 G C 1.207 176.175 174.900 0.112 0.000 1.174 23 G CA 0.567 45.776 45.100 0.183 0.000 0.780 23 G HN 0.423 nan 8.290 nan 0.000 0.537 24 H N -0.481 118.630 119.070 0.068 0.000 2.387 24 H HA -0.000 4.569 4.556 0.023 0.000 0.299 24 H C 2.683 178.092 175.328 0.135 0.000 1.090 24 H CA 1.267 57.340 56.048 0.042 0.000 1.332 24 H CB 0.055 29.735 29.762 -0.137 0.000 1.386 24 H HN 0.156 nan 8.280 nan 0.000 0.516 25 M N 0.097 119.779 119.600 0.136 0.000 2.279 25 M HA -0.096 4.398 4.480 0.022 0.000 0.264 25 M C 2.195 178.537 176.300 0.071 0.000 1.062 25 M CA 0.768 56.085 55.300 0.028 0.000 1.099 25 M CB -0.766 31.648 32.600 -0.310 0.000 1.394 25 M HN 0.299 nan 8.290 nan 0.000 0.426 26 L N 0.765 121.948 121.223 -0.066 0.000 2.017 26 L HA -0.182 4.172 4.340 0.022 0.000 0.208 26 L C 2.329 179.021 176.870 -0.295 0.000 1.073 26 L CA 2.099 56.687 54.840 -0.419 0.000 0.745 26 L CB -0.797 40.843 42.059 -0.697 0.000 0.894 26 L HN 0.405 nan 8.230 nan 0.000 0.432 27 E N -1.491 118.528 120.200 -0.301 0.000 2.038 27 E HA -0.274 4.090 4.350 0.022 0.000 0.195 27 E C 2.159 178.656 176.600 -0.173 0.000 1.000 27 E CA 1.558 57.764 56.400 -0.322 0.000 0.803 27 E CB -0.264 29.373 29.700 -0.104 0.000 0.750 27 E HN 0.684 nan 8.360 nan 0.000 0.448 28 H N -0.135 118.910 119.070 -0.042 0.000 2.389 28 H HA -0.060 4.509 4.556 0.022 0.000 0.299 28 H C 2.361 177.687 175.328 -0.003 0.000 1.081 28 H CA 1.341 57.381 56.048 -0.013 0.000 1.345 28 H CB 0.099 29.804 29.762 -0.094 0.000 1.393 28 H HN 0.294 nan 8.280 nan 0.000 0.520 29 I N 0.771 121.407 120.570 0.109 0.000 2.286 29 I HA -0.257 3.927 4.170 0.022 0.000 0.245 29 I C 2.853 179.016 176.117 0.076 0.000 1.104 29 I CA 0.977 62.348 61.300 0.119 0.000 1.397 29 I CB -0.236 37.887 38.000 0.205 0.000 1.072 29 I HN 0.239 nan 8.210 nan 0.000 0.417 30 Q N 1.239 121.051 119.800 0.020 0.000 2.061 30 Q HA -0.246 4.107 4.340 0.022 0.000 0.204 30 Q C 2.304 178.209 176.000 -0.159 0.000 0.984 30 Q CA 2.129 57.974 55.803 0.070 0.000 0.846 30 Q CB -0.093 28.597 28.738 -0.081 0.000 0.902 30 Q HN 0.530 nan 8.270 nan 0.000 0.421 31 A N 0.652 123.124 122.820 -0.579 0.000 1.902 31 A HA -0.227 4.106 4.320 0.022 0.000 0.217 31 A C 1.729 178.978 177.584 -0.559 0.000 1.181 31 A CA 1.848 53.229 52.037 -1.094 0.000 0.623 31 A CB -0.858 17.578 19.000 -0.940 0.000 0.818 31 A HN 0.614 nan 8.150 nan 0.000 0.443 32 D N -0.725 119.531 120.400 -0.239 0.000 2.144 32 D HA -0.114 4.540 4.640 0.022 0.000 0.199 32 D C 1.768 177.990 176.300 -0.129 0.000 0.984 32 D CA 1.399 55.323 54.000 -0.128 0.000 0.834 32 D CB -0.028 40.825 40.800 0.088 0.000 0.955 32 D HN 0.137 nan 8.370 nan 0.000 0.465 33 V N -0.379 119.478 119.914 -0.095 0.000 2.343 33 V HA -0.176 3.958 4.120 0.022 0.000 0.247 33 V C 1.931 177.919 176.094 -0.177 0.000 1.051 33 V CA 1.691 63.850 62.300 -0.234 0.000 1.036 33 V CB -0.665 30.905 31.823 -0.421 0.000 0.654 33 V HN 0.431 nan 8.190 nan 0.000 0.451 34 W N 0.308 121.552 121.300 -0.093 0.000 2.355 34 W HA -0.175 4.498 4.660 0.022 0.000 0.309 34 W C 2.368 178.863 176.519 -0.039 0.000 1.206 34 W CA 2.016 59.394 57.345 0.054 0.000 1.284 34 W CB -0.394 29.184 29.460 0.198 0.000 1.145 34 W HN 0.015 nan 8.180 nan 0.000 0.502 35 V N 1.086 120.979 119.914 -0.035 0.000 2.287 35 V HA -0.336 3.797 4.120 0.022 0.000 0.248 35 V C 2.455 178.428 176.094 -0.201 0.000 1.053 35 V CA 2.374 64.559 62.300 -0.192 0.000 1.027 35 V CB -0.833 30.719 31.823 -0.450 0.000 0.646 35 V HN 0.149 nan 8.190 nan 0.000 0.447 36 R N -1.370 119.026 120.500 -0.172 0.000 2.096 36 R HA -0.202 4.152 4.340 0.022 0.000 0.235 36 R C 2.320 178.494 176.300 -0.210 0.000 1.127 36 R CA 1.990 57.999 56.100 -0.151 0.000 0.968 36 R CB -0.512 29.711 30.300 -0.128 0.000 0.861 36 R HN 0.650 nan 8.270 nan 0.000 0.440 37 Y N 1.922 121.986 120.300 -0.394 0.000 2.145 37 Y HA -0.225 4.338 4.550 0.022 0.000 0.286 37 Y C 2.280 177.920 175.900 -0.434 0.000 1.145 37 Y CA 1.460 59.285 58.100 -0.457 0.000 1.148 37 Y CB -0.128 37.999 38.460 -0.555 0.000 0.981 37 Y HN -0.040 nan 8.280 nan 0.000 0.507 38 Q N 0.586 120.008 119.800 -0.630 0.000 2.135 38 Q HA -0.190 4.163 4.340 0.022 0.000 0.204 38 Q C 2.310 178.063 176.000 -0.413 0.000 0.981 38 Q CA 1.834 57.294 55.803 -0.572 0.000 0.856 38 Q CB -0.428 28.009 28.738 -0.502 0.000 0.902 38 Q HN 0.579 nan 8.270 nan 0.000 0.425 39 R N -0.181 120.139 120.500 -0.300 0.000 2.092 39 R HA 0.034 4.387 4.340 0.022 0.000 0.231 39 R C 2.378 178.523 176.300 -0.259 0.000 1.119 39 R CA 0.985 56.964 56.100 -0.201 0.000 0.970 39 R CB -0.231 30.008 30.300 -0.101 0.000 0.864 39 R HN 0.275 nan 8.270 nan 0.000 0.440 40 M N 0.206 119.615 119.600 -0.318 0.000 2.279 40 M HA -0.108 4.386 4.480 0.022 0.000 0.264 40 M C 1.343 177.421 176.300 -0.371 0.000 1.062 40 M CA 1.337 56.483 55.300 -0.256 0.000 1.099 40 M CB 0.044 32.540 32.600 -0.173 0.000 1.394 40 M HN -0.077 nan 8.290 nan 0.000 0.426 41 R N 0.008 120.111 120.500 -0.662 0.000 2.320 41 R HA 0.177 4.530 4.340 0.022 0.000 0.211 41 R C 1.217 177.091 176.300 -0.710 0.000 0.931 41 R CA 0.614 56.272 56.100 -0.737 0.000 1.071 41 R CB -0.780 28.939 30.300 -0.968 0.000 1.025 41 R HN 0.587 nan 8.270 nan 0.000 0.495 42 G N 0.621 109.119 108.800 -0.503 0.000 2.176 42 G HA2 -0.295 3.679 3.960 0.022 0.000 0.253 42 G HA3 -0.295 3.679 3.960 0.022 0.000 0.253 42 G C -0.113 174.615 174.900 -0.287 0.000 0.979 42 G CA 0.287 45.180 45.100 -0.345 0.000 0.641 42 G HN 0.535 nan 8.290 nan 0.000 0.530 43 H N 0.250 119.245 119.070 -0.126 0.000 2.607 43 H HA 0.504 5.073 4.556 0.023 0.000 0.367 43 H C 0.490 175.803 175.328 -0.024 0.000 1.181 43 H CA 0.035 56.037 56.048 -0.077 0.000 1.402 43 H CB 0.905 30.602 29.762 -0.108 0.000 1.474 43 H HN 0.302 nan 8.280 nan 0.000 0.596 44 E N 1.967 122.267 120.200 0.167 0.000 2.105 44 E HA 0.229 4.593 4.350 0.022 0.000 0.285 44 E C -1.281 175.434 176.600 0.192 0.000 1.055 44 E CA -0.472 56.023 56.400 0.160 0.000 0.843 44 E CB 0.417 30.224 29.700 0.178 0.000 1.067 44 E HN 0.256 nan 8.360 nan 0.000 0.398 45 V N 5.042 125.061 119.914 0.174 0.000 2.555 45 V HA 0.354 4.487 4.120 0.022 0.000 0.302 45 V C -0.266 175.969 176.094 0.234 0.000 1.038 45 V CA -1.056 61.360 62.300 0.194 0.000 0.887 45 V CB 1.904 33.802 31.823 0.124 0.000 0.991 45 V HN 0.662 nan 8.190 nan 0.000 0.434 46 N N 3.490 122.347 118.700 0.263 0.000 2.524 46 N HA 0.367 5.121 4.740 0.022 0.000 0.261 46 N C -1.520 174.218 175.510 0.381 0.000 0.998 46 N CA -0.330 52.896 53.050 0.293 0.000 0.915 46 N CB 1.900 40.528 38.487 0.234 0.000 1.187 46 N HN 0.594 nan 8.380 nan 0.000 0.507 47 F N 3.929 124.020 119.950 0.235 0.000 2.361 47 F HA 0.521 5.061 4.527 0.022 0.000 0.364 47 F C -0.689 175.305 175.800 0.323 0.000 1.120 47 F CA -1.291 56.871 58.000 0.270 0.000 1.102 47 F CB 0.192 39.333 39.000 0.235 0.000 1.183 47 F HN 0.277 nan 8.300 nan 0.000 0.476 48 I N 5.269 126.113 120.570 0.458 0.000 2.646 48 I HA 0.540 4.723 4.170 0.022 0.000 0.299 48 I C -0.508 175.658 176.117 0.082 0.000 1.036 48 I CA -0.260 61.176 61.300 0.228 0.000 1.074 48 I CB 1.942 40.128 38.000 0.310 0.000 1.258 48 I HN 0.729 nan 8.210 nan 0.000 0.430 49 C N 3.831 123.019 119.300 -0.187 0.000 3.293 49 C HA 0.990 5.464 4.460 0.022 0.000 0.362 49 C C -1.461 173.069 174.990 -0.767 0.000 1.539 49 C CA 0.300 59.075 59.018 -0.404 0.000 1.201 49 C CB 1.244 28.624 27.740 -0.600 0.000 1.770 49 C HN 1.143 nan 8.230 nan 0.000 0.440 50 A N 1.748 123.952 122.820 -1.026 0.000 2.522 50 A HA 0.559 4.893 4.320 0.022 0.000 0.294 50 A C -2.209 175.044 177.584 -0.552 0.000 1.001 50 A CA -0.362 51.078 52.037 -0.994 0.000 0.642 50 A CB 0.302 19.056 19.000 -0.410 0.000 1.326 50 A HN 0.741 nan 8.150 nan 0.000 0.435 51 D N 0.978 121.249 120.400 -0.214 0.000 2.302 51 D HA 0.444 5.098 4.640 0.022 0.000 0.248 51 D C -0.811 175.382 176.300 -0.180 0.000 1.094 51 D CA 0.678 54.670 54.000 -0.012 0.000 0.897 51 D CB 1.225 42.106 40.800 0.134 0.000 1.200 51 D HN 0.421 nan 8.370 nan 0.000 0.429 52 D N 1.340 121.613 120.400 -0.213 0.000 2.441 52 D HA 0.294 4.947 4.640 0.022 0.000 0.221 52 D C -0.125 176.077 176.300 -0.162 0.000 1.156 52 D CA -0.407 53.385 54.000 -0.346 0.000 0.896 52 D CB 0.720 41.142 40.800 -0.629 0.000 1.028 52 D HN 0.303 nan 8.370 nan 0.000 0.509 53 A N 3.973 126.643 122.820 -0.250 0.000 2.345 53 A HA 0.126 4.459 4.320 0.022 0.000 0.225 53 A C 0.477 178.052 177.584 -0.016 0.000 1.243 53 A CA 0.089 52.056 52.037 -0.118 0.000 0.875 53 A CB -0.120 18.829 19.000 -0.084 0.000 0.929 53 A HN 0.655 nan 8.150 nan 0.000 0.502 54 H N -1.476 117.490 119.070 -0.174 0.000 2.649 54 H HA 0.605 5.173 4.556 0.019 0.000 0.337 54 H C 0.563 175.753 175.328 -0.231 0.000 1.282 54 H CA -0.356 55.530 56.048 -0.270 0.000 1.333 54 H CB 1.427 30.925 29.762 -0.439 0.000 1.787 54 H HN 0.522 nan 8.280 nan 0.000 0.632 55 G N -0.371 108.244 108.800 -0.309 0.000 2.742 55 G HA2 -0.196 3.777 3.960 0.022 0.000 0.686 55 G HA3 -0.196 3.777 3.960 0.022 0.000 0.686 55 G C 0.534 175.131 174.900 -0.505 0.000 1.220 55 G CA -0.211 44.629 45.100 -0.433 0.000 0.783 55 G HN 0.568 nan 8.290 nan 0.000 0.646 56 T N 3.141 117.408 114.554 -0.479 0.000 2.653 56 T HA -0.098 4.266 4.350 0.022 0.000 0.268 56 T C 0.555 175.148 174.700 -0.178 0.000 1.035 56 T CA 2.551 64.493 62.100 -0.265 0.000 1.154 56 T CB -0.809 68.050 68.868 -0.015 0.000 0.862 56 T HN 0.612 nan 8.240 nan 0.000 0.441 57 P HA -0.118 nan 4.420 nan 0.000 0.215 57 P C 1.615 178.819 177.300 -0.159 0.000 1.163 57 P CA 1.374 64.391 63.100 -0.139 0.000 0.894 57 P CB -0.272 31.329 31.700 -0.165 0.000 0.791 58 I N -0.907 119.552 120.570 -0.185 0.000 2.226 58 I HA -0.231 3.952 4.170 0.022 0.000 0.245 58 I C 2.942 178.916 176.117 -0.238 0.000 1.100 58 I CA 1.458 62.647 61.300 -0.185 0.000 1.374 58 I CB -0.525 37.390 38.000 -0.141 0.000 1.057 58 I HN -0.080 nan 8.210 nan 0.000 0.413 59 M N 0.685 120.134 119.600 -0.252 0.000 2.108 59 M HA -0.251 4.243 4.480 0.022 0.000 0.261 59 M C 2.205 178.379 176.300 -0.211 0.000 1.066 59 M CA 1.996 57.129 55.300 -0.279 0.000 1.107 59 M CB -0.023 32.439 32.600 -0.229 0.000 1.356 59 M HN 0.207 nan 8.290 nan 0.000 0.406 60 L N -0.313 120.812 121.223 -0.163 0.000 2.131 60 L HA -0.149 4.204 4.340 0.022 0.000 0.206 60 L C 2.537 179.336 176.870 -0.118 0.000 1.087 60 L CA 1.004 55.770 54.840 -0.123 0.000 0.767 60 L CB -0.660 41.342 42.059 -0.095 0.000 0.917 60 L HN 0.342 nan 8.230 nan 0.000 0.441 61 K N 0.703 121.027 120.400 -0.127 0.000 2.097 61 K HA -0.174 4.159 4.320 0.022 0.000 0.206 61 K C 2.147 178.674 176.600 -0.122 0.000 1.049 61 K CA 1.279 57.500 56.287 -0.110 0.000 0.933 61 K CB -0.031 32.405 32.500 -0.107 0.000 0.717 61 K HN 0.252 nan 8.250 nan 0.000 0.442 62 A N 1.166 123.887 122.820 -0.164 0.000 1.877 62 A HA -0.223 4.111 4.320 0.022 0.000 0.216 62 A C 2.016 179.517 177.584 -0.139 0.000 1.186 62 A CA 1.564 53.496 52.037 -0.175 0.000 0.620 62 A CB -0.586 18.257 19.000 -0.262 0.000 0.822 62 A HN 0.470 nan 8.150 nan 0.000 0.443 63 Q N -0.441 119.279 119.800 -0.134 0.000 2.112 63 Q HA -0.271 4.082 4.340 0.022 0.000 0.206 63 Q C 2.333 178.284 176.000 -0.081 0.000 0.987 63 Q CA 1.899 57.640 55.803 -0.103 0.000 0.858 63 Q CB -0.284 28.397 28.738 -0.096 0.000 0.905 63 Q HN 0.807 nan 8.270 nan 0.000 0.420 64 Q N 0.651 120.403 119.800 -0.079 0.000 1.921 64 Q HA -0.155 4.198 4.340 0.022 0.000 0.208 64 Q C 2.055 178.020 176.000 -0.059 0.000 0.994 64 Q CA 1.303 57.068 55.803 -0.063 0.000 0.857 64 Q CB -0.413 28.289 28.738 -0.060 0.000 0.925 64 Q HN 0.389 nan 8.270 nan 0.000 0.421 65 L N 0.389 121.574 121.223 -0.063 0.000 2.651 65 L HA -0.047 4.306 4.340 0.022 0.000 0.236 65 L C 1.285 178.121 176.870 -0.057 0.000 1.173 65 L CA 0.627 55.433 54.840 -0.057 0.000 0.843 65 L CB -1.318 40.704 42.059 -0.062 0.000 0.964 65 L HN 0.634 nan 8.230 nan 0.000 0.454 66 G N 1.470 110.233 108.800 -0.062 0.000 2.166 66 G HA2 -0.315 3.658 3.960 0.022 0.000 0.260 66 G HA3 -0.315 3.658 3.960 0.022 0.000 0.260 66 G C 0.301 175.163 174.900 -0.064 0.000 0.986 66 G CA 0.649 45.715 45.100 -0.057 0.000 0.683 66 G HN 0.601 nan 8.290 nan 0.000 0.527 67 I N -0.993 119.530 120.570 -0.079 0.000 2.493 67 I HA 0.746 4.930 4.170 0.022 0.000 0.298 67 I C 0.703 176.747 176.117 -0.121 0.000 0.998 67 I CA -0.513 60.735 61.300 -0.088 0.000 1.137 67 I CB 1.737 39.686 38.000 -0.086 0.000 1.310 67 I HN 0.189 nan 8.210 nan 0.000 0.445 68 T N 1.841 116.323 114.554 -0.119 0.000 2.926 68 T HA 0.237 4.600 4.350 0.022 0.000 0.307 68 T C -1.802 172.750 174.700 -0.247 0.000 1.059 68 T CA -1.001 61.002 62.100 -0.162 0.000 1.122 68 T CB 0.786 69.586 68.868 -0.113 0.000 0.972 68 T HN 0.520 nan 8.240 nan 0.000 0.545 69 P HA -0.092 nan 4.420 nan 0.000 0.216 69 P C 1.281 178.289 177.300 -0.487 0.000 1.150 69 P CA 1.025 63.736 63.100 -0.649 0.000 0.843 69 P CB 0.039 30.915 31.700 -1.374 0.000 0.787 70 E N -0.567 119.436 120.200 -0.328 0.000 2.118 70 E HA -0.229 4.135 4.350 0.022 0.000 0.195 70 E C 2.108 178.673 176.600 -0.058 0.000 0.992 70 E CA 1.157 57.517 56.400 -0.066 0.000 0.804 70 E CB -0.830 28.901 29.700 0.051 0.000 0.741 70 E HN 0.412 nan 8.360 nan 0.000 0.458 71 Q N -0.194 119.549 119.800 -0.096 0.000 2.083 71 Q HA -0.089 4.265 4.340 0.022 0.000 0.198 71 Q C 2.184 178.129 176.000 -0.091 0.000 0.969 71 Q CA 1.161 56.920 55.803 -0.074 0.000 0.838 71 Q CB -0.079 28.616 28.738 -0.073 0.000 0.900 71 Q HN 0.364 nan 8.270 nan 0.000 0.436 72 M N 0.955 120.476 119.600 -0.132 0.000 2.099 72 M HA -0.136 4.357 4.480 0.022 0.000 0.262 72 M C 2.154 178.379 176.300 -0.125 0.000 1.067 72 M CA 1.617 56.838 55.300 -0.131 0.000 1.124 72 M CB -0.212 32.292 32.600 -0.160 0.000 1.353 72 M HN 0.460 nan 8.290 nan 0.000 0.410 73 I N -2.309 118.185 120.570 -0.127 0.000 2.493 73 I HA 0.009 4.193 4.170 0.022 0.000 0.254 73 I C 2.082 178.158 176.117 -0.068 0.000 1.160 73 I CA 1.486 62.733 61.300 -0.088 0.000 1.445 73 I CB -1.322 36.660 38.000 -0.030 0.000 1.086 73 I HN 0.287 nan 8.210 nan 0.000 0.433 74 G N 1.227 109.998 108.800 -0.049 0.000 2.394 74 G HA2 -0.145 3.828 3.960 0.022 0.000 0.215 74 G HA3 -0.145 3.828 3.960 0.022 0.000 0.215 74 G C 1.515 176.379 174.900 -0.060 0.000 1.165 74 G CA 0.671 45.752 45.100 -0.031 0.000 0.784 74 G HN 0.554 nan 8.290 nan 0.000 0.535 75 E N -0.129 120.024 120.200 -0.078 0.000 2.107 75 E HA 0.001 4.364 4.350 0.022 0.000 0.191 75 E C 2.600 179.116 176.600 -0.140 0.000 0.982 75 E CA 0.544 56.891 56.400 -0.088 0.000 0.809 75 E CB -0.144 29.509 29.700 -0.078 0.000 0.756 75 E HN 0.269 nan 8.360 nan 0.000 0.459 76 M N 0.611 120.095 119.600 -0.194 0.000 2.175 76 M HA -0.124 4.370 4.480 0.022 0.000 0.264 76 M C 2.584 178.583 176.300 -0.501 0.000 1.063 76 M CA 1.012 56.088 55.300 -0.375 0.000 1.119 76 M CB -0.672 31.701 32.600 -0.379 0.000 1.377 76 M HN 0.075 nan 8.290 nan 0.000 0.415 77 S N -0.052 115.490 115.700 -0.264 0.000 2.368 77 S HA -0.177 4.307 4.470 0.022 0.000 0.225 77 S C 1.902 176.428 174.600 -0.123 0.000 1.030 77 S CA 1.206 59.328 58.200 -0.130 0.000 0.999 77 S CB -0.008 63.187 63.200 -0.009 0.000 0.844 77 S HN 0.413 nan 8.310 nan 0.000 0.459 78 Q N 0.836 120.571 119.800 -0.108 0.000 2.079 78 Q HA -0.069 4.284 4.340 0.022 0.000 0.200 78 Q C 2.184 178.125 176.000 -0.099 0.000 0.974 78 Q CA 1.499 57.253 55.803 -0.082 0.000 0.840 78 Q CB -0.558 28.148 28.738 -0.055 0.000 0.898 78 Q HN 0.782 nan 8.270 nan 0.000 0.430 79 E N -0.293 119.832 120.200 -0.124 0.000 2.051 79 E HA -0.202 4.162 4.350 0.022 0.000 0.192 79 E C 1.752 178.299 176.600 -0.088 0.000 0.991 79 E CA 0.921 57.265 56.400 -0.094 0.000 0.799 79 E CB -0.040 29.606 29.700 -0.091 0.000 0.748 79 E HN 0.565 nan 8.360 nan 0.000 0.449 80 H N -0.124 118.792 119.070 -0.256 0.000 2.321 80 H HA -0.104 4.465 4.556 0.022 0.000 0.300 80 H C 2.397 177.380 175.328 -0.575 0.000 1.087 80 H CA 1.307 57.068 56.048 -0.478 0.000 1.319 80 H CB 0.115 29.673 29.762 -0.339 0.000 1.379 80 H HN 0.278 nan 8.280 nan 0.000 0.501 81 Q N -0.115 119.526 119.800 -0.264 0.000 2.167 81 Q HA -0.098 4.256 4.340 0.022 0.000 0.202 81 Q C 2.199 178.158 176.000 -0.068 0.000 0.970 81 Q CA 1.521 57.187 55.803 -0.228 0.000 0.855 81 Q CB 0.077 28.665 28.738 -0.250 0.000 0.911 81 Q HN 0.399 nan 8.270 nan 0.000 0.438 82 T N 1.182 115.690 114.554 -0.076 0.000 2.821 82 T HA -0.129 4.235 4.350 0.022 0.000 0.267 82 T C 1.075 175.774 174.700 -0.001 0.000 1.046 82 T CA 1.419 63.506 62.100 -0.022 0.000 1.139 82 T CB -0.189 68.664 68.868 -0.026 0.000 0.871 82 T HN 0.234 nan 8.240 nan 0.000 0.454 83 D N 0.538 120.891 120.400 -0.079 0.000 2.097 83 D HA 0.024 4.677 4.640 0.022 0.000 0.197 83 D C 1.848 178.225 176.300 0.129 0.000 0.984 83 D CA 0.868 54.852 54.000 -0.027 0.000 0.826 83 D CB -0.460 40.216 40.800 -0.206 0.000 0.973 83 D HN 0.431 nan 8.370 nan 0.000 0.460 84 F N 1.351 121.357 119.950 0.094 0.000 2.134 84 F HA -0.142 4.398 4.527 0.022 0.000 0.299 84 F C 2.536 178.431 175.800 0.158 0.000 1.097 84 F CA 0.632 58.712 58.000 0.133 0.000 1.264 84 F CB -0.114 38.993 39.000 0.178 0.000 1.001 84 F HN -0.065 nan 8.300 nan 0.000 0.479 85 A N 0.389 123.384 122.820 0.291 0.000 1.972 85 A HA -0.086 4.248 4.320 0.022 0.000 0.219 85 A C 2.421 180.095 177.584 0.151 0.000 1.169 85 A CA 1.628 53.776 52.037 0.186 0.000 0.635 85 A CB -1.493 17.583 19.000 0.127 0.000 0.810 85 A HN 0.406 nan 8.150 nan 0.000 0.446 86 G N -2.043 106.845 108.800 0.147 0.000 2.471 86 G HA2 -0.070 3.904 3.960 0.022 0.000 0.219 86 G HA3 -0.070 3.904 3.960 0.022 0.000 0.219 86 G C 1.000 175.881 174.900 -0.031 0.000 1.125 86 G CA 0.737 45.866 45.100 0.047 0.000 0.775 86 G HN 0.462 nan 8.290 nan 0.000 0.548 87 F N 0.566 120.600 119.950 0.140 0.000 2.664 87 F HA 0.260 4.800 4.527 0.022 0.000 0.303 87 F C 0.773 176.644 175.800 0.118 0.000 1.092 87 F CA -0.533 57.555 58.000 0.146 0.000 1.305 87 F CB 0.221 39.319 39.000 0.164 0.000 1.054 87 F HN 0.017 nan 8.300 nan 0.000 0.565 88 N N 1.215 120.043 118.700 0.213 0.000 2.738 88 N HA -0.174 4.579 4.740 0.022 0.000 0.249 88 N C -0.825 174.748 175.510 0.104 0.000 1.047 88 N CA 0.421 53.553 53.050 0.138 0.000 0.707 88 N CB -1.359 37.198 38.487 0.116 0.000 0.937 88 N HN 0.064 nan 8.380 nan 0.000 0.545 89 I N 1.121 121.724 120.570 0.054 0.000 2.363 89 I HA 0.012 4.196 4.170 0.022 0.000 0.292 89 I C 1.429 177.343 176.117 -0.338 0.000 1.075 89 I CA -0.132 61.070 61.300 -0.164 0.000 1.333 89 I CB 0.354 38.108 38.000 -0.411 0.000 1.415 89 I HN 0.164 nan 8.210 nan 0.000 0.502 90 S N 6.310 121.965 115.700 -0.074 0.000 3.544 90 S HA 0.128 4.611 4.470 0.022 0.000 0.227 90 S C 0.083 174.739 174.600 0.094 0.000 1.387 90 S CA -0.540 57.687 58.200 0.045 0.000 1.182 90 S CB -1.260 62.029 63.200 0.149 0.000 1.243 90 S HN 0.348 nan 8.310 nan 0.000 0.467 91 Y N 1.021 121.310 120.300 -0.017 0.000 2.578 91 Y HA 0.108 4.672 4.550 0.024 0.000 0.339 91 Y C 1.434 177.379 175.900 0.075 0.000 1.231 91 Y CA -0.429 57.574 58.100 -0.162 0.000 1.461 91 Y CB 0.364 38.706 38.460 -0.195 0.000 1.323 91 Y HN 0.304 nan 8.280 nan 0.000 0.590 92 D N 0.506 121.085 120.400 0.299 0.000 2.305 92 D HA -0.043 4.611 4.640 0.022 0.000 0.206 92 D C -0.001 176.419 176.300 0.200 0.000 0.974 92 D CA 0.887 55.031 54.000 0.240 0.000 0.871 92 D CB 0.305 41.259 40.800 0.256 0.000 0.947 92 D HN 0.598 nan 8.370 nan 0.000 0.516 93 N N -0.641 118.183 118.700 0.207 0.000 2.516 93 N HA 0.043 4.797 4.740 0.022 0.000 0.268 93 N C -2.124 173.441 175.510 0.092 0.000 1.096 93 N CA -0.375 52.762 53.050 0.145 0.000 0.954 93 N CB 1.844 40.388 38.487 0.096 0.000 1.676 93 N HN -0.153 nan 8.380 nan 0.000 0.490 94 Y N 2.833 123.122 120.300 -0.019 0.000 2.332 94 Y HA 0.332 4.897 4.550 0.025 0.000 0.326 94 Y C -0.437 175.496 175.900 0.056 0.000 0.978 94 Y CA -0.277 57.755 58.100 -0.115 0.000 1.205 94 Y CB 0.532 38.869 38.460 -0.205 0.000 1.131 94 Y HN 0.730 nan 8.280 nan 0.000 0.462 95 H N 1.941 120.894 119.070 -0.196 0.000 3.678 95 H HA 0.735 5.303 4.556 0.019 0.000 0.241 95 H C -0.980 174.286 175.328 -0.104 0.000 1.605 95 H CA -0.210 55.793 56.048 -0.075 0.000 1.577 95 H CB 1.690 31.412 29.762 -0.068 0.000 0.844 95 H HN 0.443 nan 8.280 nan 0.000 0.817 96 S N -1.518 113.925 115.700 -0.428 0.000 2.537 96 S HA 0.242 4.726 4.470 0.022 0.000 0.270 96 S C 0.439 174.836 174.600 -0.338 0.000 1.142 96 S CA 0.002 57.991 58.200 -0.351 0.000 0.870 96 S CB 0.680 63.701 63.200 -0.299 0.000 1.112 96 S HN 0.788 nan 8.310 nan 0.000 0.466 97 T N 0.378 114.738 114.554 -0.324 0.000 3.035 97 T HA 0.026 4.390 4.350 0.022 0.000 0.268 97 T C 0.704 175.190 174.700 -0.356 0.000 1.109 97 T CA 1.106 62.989 62.100 -0.361 0.000 1.119 97 T CB -0.488 68.056 68.868 -0.540 0.000 0.900 97 T HN 0.653 nan 8.240 nan 0.000 0.503 98 H N 2.264 121.064 119.070 -0.449 0.000 2.788 98 H HA 0.569 5.139 4.556 0.023 0.000 0.254 98 H C -0.377 174.936 175.328 -0.026 0.000 1.541 98 H CA -0.765 55.148 56.048 -0.225 0.000 1.295 98 H CB -0.396 29.269 29.762 -0.161 0.000 1.592 98 H HN 0.428 nan 8.280 nan 0.000 0.545 99 S N 1.282 116.979 115.700 -0.004 0.000 2.638 99 S HA 0.192 4.676 4.470 0.022 0.000 0.274 99 S C 0.653 175.232 174.600 -0.036 0.000 1.157 99 S CA -1.008 57.135 58.200 -0.094 0.000 0.826 99 S CB 1.882 64.980 63.200 -0.170 0.000 1.139 99 S HN 0.333 nan 8.310 nan 0.000 0.474 100 E N 0.729 120.893 120.200 -0.061 0.000 2.152 100 E HA -0.024 4.339 4.350 0.022 0.000 0.192 100 E C 1.395 177.921 176.600 -0.123 0.000 0.983 100 E CA 1.574 57.906 56.400 -0.114 0.000 0.818 100 E CB -0.290 29.360 29.700 -0.084 0.000 0.758 100 E HN 0.708 nan 8.360 nan 0.000 0.467 101 E N 0.117 120.293 120.200 -0.040 0.000 2.077 101 E HA -0.144 4.219 4.350 0.022 0.000 0.193 101 E C 1.826 178.366 176.600 -0.099 0.000 0.989 101 E CA 1.315 57.671 56.400 -0.074 0.000 0.800 101 E CB -0.296 29.391 29.700 -0.022 0.000 0.746 101 E HN 0.321 nan 8.360 nan 0.000 0.452 102 N N 0.153 118.833 118.700 -0.034 0.000 2.270 102 N HA -0.151 4.603 4.740 0.022 0.000 0.181 102 N C 1.963 177.357 175.510 -0.195 0.000 1.016 102 N CA 0.400 53.444 53.050 -0.010 0.000 0.870 102 N CB 0.114 38.695 38.487 0.157 0.000 0.979 102 N HN 0.017 nan 8.380 nan 0.000 0.431 103 R N 1.064 121.222 120.500 -0.570 0.000 2.073 103 R HA -0.138 4.216 4.340 0.022 0.000 0.234 103 R C 2.040 178.030 176.300 -0.517 0.000 1.134 103 R CA 1.575 56.970 56.100 -1.175 0.000 0.952 103 R CB -0.081 29.559 30.300 -1.099 0.000 0.850 103 R HN 0.370 nan 8.270 nan 0.000 0.433 104 Q N 0.228 119.836 119.800 -0.321 0.000 2.084 104 Q HA -0.146 4.207 4.340 0.022 0.000 0.202 104 Q C 2.297 178.210 176.000 -0.145 0.000 0.978 104 Q CA 1.543 57.229 55.803 -0.195 0.000 0.844 104 Q CB -0.073 28.568 28.738 -0.162 0.000 0.898 104 Q HN 0.394 nan 8.270 nan 0.000 0.426 105 L N 0.028 121.157 121.223 -0.157 0.000 2.156 105 L HA -0.130 4.223 4.340 0.022 0.000 0.208 105 L C 2.405 179.214 176.870 -0.102 0.000 1.095 105 L CA 0.636 55.407 54.840 -0.115 0.000 0.770 105 L CB -0.187 41.783 42.059 -0.149 0.000 0.914 105 L HN 0.127 nan 8.230 nan 0.000 0.439 106 S N -0.427 115.181 115.700 -0.153 0.000 2.368 106 S HA -0.171 4.313 4.470 0.022 0.000 0.224 106 S C 1.834 176.304 174.600 -0.217 0.000 1.029 106 S CA 1.148 59.212 58.200 -0.227 0.000 0.988 106 S CB -0.086 62.970 63.200 -0.240 0.000 0.838 106 S HN 0.433 nan 8.310 nan 0.000 0.462 107 E N 0.554 120.696 120.200 -0.097 0.000 2.106 107 E HA -0.105 4.259 4.350 0.022 0.000 0.192 107 E C 2.072 178.735 176.600 0.105 0.000 0.984 107 E CA 0.745 57.181 56.400 0.060 0.000 0.806 107 E CB -0.193 29.524 29.700 0.029 0.000 0.750 107 E HN 0.251 nan 8.360 nan 0.000 0.458 108 L N 1.169 122.425 121.223 0.056 0.000 2.017 108 L HA -0.165 4.188 4.340 0.022 0.000 0.208 108 L C 1.988 178.950 176.870 0.152 0.000 1.073 108 L CA 1.621 56.524 54.840 0.104 0.000 0.745 108 L CB -0.275 41.853 42.059 0.115 0.000 0.894 108 L HN 0.107 nan 8.230 nan 0.000 0.432 109 I N -1.697 118.958 120.570 0.142 0.000 2.252 109 I HA -0.305 3.878 4.170 0.022 0.000 0.245 109 I C 2.404 178.598 176.117 0.129 0.000 1.102 109 I CA 1.505 62.902 61.300 0.162 0.000 1.385 109 I CB -0.432 37.622 38.000 0.091 0.000 1.064 109 I HN 0.365 nan 8.210 nan 0.000 0.414 110 Y N 1.824 122.104 120.300 -0.033 0.000 2.165 110 Y HA -0.336 4.205 4.550 -0.015 0.000 0.286 110 Y C 2.874 178.831 175.900 0.096 0.000 1.155 110 Y CA 1.881 59.986 58.100 0.008 0.000 1.164 110 Y CB -0.367 38.085 38.460 -0.015 0.000 0.978 110 Y HN 0.246 nan 8.280 nan 0.000 0.513 111 S N 0.053 115.831 115.700 0.130 0.000 2.383 111 S HA -0.175 4.308 4.470 0.022 0.000 0.227 111 S C 2.026 176.630 174.600 0.007 0.000 1.026 111 S CA 1.134 59.361 58.200 0.044 0.000 0.981 111 S CB -0.480 62.790 63.200 0.117 0.000 0.818 111 S HN 0.567 nan 8.310 nan 0.000 0.472 112 R N 0.519 121.056 120.500 0.061 0.000 2.090 112 R HA 0.219 4.573 4.340 0.022 0.000 0.228 112 R C 2.373 178.747 176.300 0.123 0.000 1.110 112 R CA 1.224 57.374 56.100 0.083 0.000 0.973 112 R CB -0.517 29.848 30.300 0.108 0.000 0.869 112 R HN 0.414 nan 8.270 nan 0.000 0.440 113 L N 0.680 121.986 121.223 0.138 0.000 2.005 113 L HA -0.179 4.175 4.340 0.022 0.000 0.207 113 L C 2.612 179.566 176.870 0.141 0.000 1.072 113 L CA 1.440 56.454 54.840 0.290 0.000 0.744 113 L CB -0.450 41.772 42.059 0.272 0.000 0.895 113 L HN 0.130 nan 8.230 nan 0.000 0.433 114 K N 0.312 120.653 120.400 -0.097 0.000 2.044 114 K HA -0.281 4.052 4.320 0.022 0.000 0.210 114 K C 2.093 178.652 176.600 -0.068 0.000 1.049 114 K CA 1.979 58.185 56.287 -0.135 0.000 0.927 114 K CB -0.062 32.240 32.500 -0.329 0.000 0.713 114 K HN 0.248 nan 8.250 nan 0.000 0.443 115 E N 0.280 120.448 120.200 -0.053 0.000 2.153 115 E HA -0.172 4.191 4.350 0.022 0.000 0.194 115 E C 1.022 177.575 176.600 -0.079 0.000 0.988 115 E CA 1.264 57.639 56.400 -0.042 0.000 0.811 115 E CB 0.014 29.705 29.700 -0.015 0.000 0.746 115 E HN 0.414 nan 8.360 nan 0.000 0.466 116 N N -0.808 117.840 118.700 -0.086 0.000 2.461 116 N HA 0.027 4.780 4.740 0.022 0.000 0.188 116 N C 0.500 175.644 175.510 -0.610 0.000 1.134 116 N CA 0.256 53.166 53.050 -0.234 0.000 0.878 116 N CB 0.472 38.944 38.487 -0.024 0.000 0.972 116 N HN 0.281 nan 8.380 nan 0.000 0.456 117 G N 0.486 109.058 108.800 -0.379 0.000 2.160 117 G HA2 -0.280 3.693 3.960 0.022 0.000 0.244 117 G HA3 -0.280 3.693 3.960 0.022 0.000 0.244 117 G C 0.270 174.954 174.900 -0.359 0.000 1.022 117 G CA -0.195 44.690 45.100 -0.358 0.000 0.741 117 G HN 0.435 nan 8.290 nan 0.000 0.508 118 F N -0.347 119.696 119.950 0.153 0.000 2.695 118 F HA 0.449 4.986 4.527 0.017 0.000 0.303 118 F C 0.949 176.917 175.800 0.281 0.000 1.091 118 F CA -0.539 57.599 58.000 0.230 0.000 1.300 118 F CB 0.534 39.806 39.000 0.454 0.000 1.071 118 F HN 0.050 nan 8.300 nan 0.000 0.578 119 I N 1.785 122.553 120.570 0.330 0.000 2.404 119 I HA 0.341 4.525 4.170 0.022 0.000 0.293 119 I C -0.296 175.987 176.117 0.277 0.000 0.992 119 I CA -0.718 60.788 61.300 0.343 0.000 1.149 119 I CB 1.428 39.563 38.000 0.224 0.000 1.315 119 I HN -0.096 nan 8.210 nan 0.000 0.446 120 K N 5.084 125.681 120.400 0.329 0.000 2.395 120 K HA 0.542 4.875 4.320 0.022 0.000 0.247 120 K C -0.704 176.043 176.600 0.244 0.000 0.973 120 K CA -0.809 55.616 56.287 0.230 0.000 0.828 120 K CB 2.192 34.790 32.500 0.164 0.000 1.272 120 K HN 0.512 nan 8.250 nan 0.000 0.439 121 N N 0.647 119.396 118.700 0.082 0.000 2.404 121 N HA 0.571 5.325 4.740 0.022 0.000 0.297 121 N C -0.607 174.905 175.510 0.004 0.000 1.163 121 N CA -0.775 52.243 53.050 -0.053 0.000 0.864 121 N CB 2.255 40.614 38.487 -0.213 0.000 1.247 121 N HN 0.337 nan 8.380 nan 0.000 0.510 122 R N -0.293 120.230 120.500 0.039 0.000 2.780 122 R HA 0.306 4.659 4.340 0.022 0.000 0.280 122 R C -1.794 174.572 176.300 0.109 0.000 1.016 122 R CA -0.431 55.696 56.100 0.045 0.000 0.854 122 R CB 1.588 31.852 30.300 -0.060 0.000 1.293 122 R HN 0.557 nan 8.270 nan 0.000 0.483 123 T N 1.984 116.583 114.554 0.075 0.000 2.916 123 T HA 0.717 5.080 4.350 0.022 0.000 0.292 123 T C -0.583 174.168 174.700 0.086 0.000 1.055 123 T CA -0.602 61.552 62.100 0.091 0.000 1.009 123 T CB 1.287 70.176 68.868 0.034 0.000 1.118 123 T HN 0.506 nan 8.240 nan 0.000 0.497 124 I N -1.994 118.630 120.570 0.090 0.000 3.263 124 I HA 0.861 5.045 4.170 0.022 0.000 0.314 124 I C -1.050 175.087 176.117 0.034 0.000 1.269 124 I CA -1.004 60.321 61.300 0.041 0.000 0.942 124 I CB 2.209 40.203 38.000 -0.009 0.000 1.305 124 I HN 0.579 nan 8.210 nan 0.000 0.474 125 S N 1.110 116.821 115.700 0.018 0.000 2.503 125 S HA 0.652 5.135 4.470 0.022 0.000 0.301 125 S C -1.035 173.580 174.600 0.026 0.000 1.087 125 S CA -0.279 57.935 58.200 0.023 0.000 1.042 125 S CB 1.426 64.637 63.200 0.019 0.000 1.043 125 S HN 0.816 nan 8.310 nan 0.000 0.489 126 Q N 3.293 123.120 119.800 0.044 0.000 2.472 126 Q HA 0.388 4.742 4.340 0.022 0.000 0.281 126 Q C -1.574 174.481 176.000 0.093 0.000 0.997 126 Q CA -0.753 55.085 55.803 0.058 0.000 0.828 126 Q CB 1.124 29.898 28.738 0.060 0.000 1.443 126 Q HN 0.748 nan 8.270 nan 0.000 0.390 127 L N 2.927 124.202 121.223 0.087 0.000 2.525 127 L HA 0.096 4.449 4.340 0.022 0.000 0.278 127 L C -0.735 176.237 176.870 0.169 0.000 1.218 127 L CA 0.529 55.430 54.840 0.101 0.000 0.878 127 L CB -0.003 42.093 42.059 0.062 0.000 1.127 127 L HN 0.547 nan 8.230 nan 0.000 0.492 128 Y N 2.810 123.122 120.300 0.020 0.000 2.386 128 Y HA 0.312 4.875 4.550 0.022 0.000 0.334 128 Y C -0.310 175.599 175.900 0.015 0.000 1.002 128 Y CA -1.119 56.993 58.100 0.020 0.000 1.068 128 Y CB 1.634 40.108 38.460 0.022 0.000 1.203 128 Y HN 0.639 nan 8.280 nan 0.000 0.443 186 D N 0.577 120.959 120.400 -0.030 0.000 2.451 186 D HA 0.586 5.239 4.640 0.022 0.000 0.259 186 D C -0.623 175.677 176.300 0.001 0.000 1.201 186 D CA 0.022 54.021 54.000 -0.001 0.000 1.028 186 D CB 1.467 42.265 40.800 -0.002 0.000 1.095 186 D HN 0.391 nan 8.370 nan 0.000 0.539 187 S N -1.027 114.701 115.700 0.047 0.000 2.715 187 S HA 0.086 4.570 4.470 0.022 0.000 0.290 187 S C -1.576 173.092 174.600 0.112 0.000 1.008 187 S CA -0.828 57.403 58.200 0.052 0.000 0.850 187 S CB 0.635 63.873 63.200 0.064 0.000 1.059 187 S HN 0.406 nan 8.310 nan 0.000 0.455 188 E N 2.784 122.988 120.200 0.006 0.000 2.366 188 E HA 0.389 4.752 4.350 0.022 0.000 0.266 188 E C -0.847 175.688 176.600 -0.109 0.000 1.051 188 E CA -0.272 56.110 56.400 -0.031 0.000 0.884 188 E CB 0.534 30.158 29.700 -0.125 0.000 1.006 188 E HN 0.659 nan 8.360 nan 0.000 0.417 189 H N 2.361 121.372 119.070 -0.097 0.000 2.895 189 H HA 0.291 4.861 4.556 0.024 0.000 0.373 189 H C -1.219 174.004 175.328 -0.176 0.000 1.174 189 H CA -0.662 55.341 56.048 -0.075 0.000 1.144 189 H CB 1.072 30.787 29.762 -0.079 0.000 1.793 189 H HN 0.401 nan 8.280 nan 0.000 0.551 190 F N 1.548 121.495 119.950 -0.005 0.000 2.436 190 F HA 0.372 4.922 4.527 0.038 0.000 0.340 190 F C -0.391 175.368 175.800 -0.069 0.000 1.113 190 F CA -0.544 57.527 58.000 0.118 0.000 1.022 190 F CB 0.837 39.933 39.000 0.159 0.000 1.128 190 F HN 0.240 nan 8.300 nan 0.000 0.466 191 F N 2.557 122.686 119.950 0.299 0.000 2.522 191 F HA 0.448 4.989 4.527 0.023 0.000 0.324 191 F C -0.503 175.513 175.800 0.361 0.000 1.077 191 F CA -1.274 56.880 58.000 0.257 0.000 0.944 191 F CB 1.463 40.574 39.000 0.185 0.000 1.175 191 F HN 0.240 nan 8.300 nan 0.000 0.468 192 F N 2.151 122.322 119.950 0.369 0.000 2.404 192 F HA 0.289 4.831 4.527 0.025 0.000 0.345 192 F C 0.418 176.473 175.800 0.425 0.000 1.110 192 F CA -1.425 56.797 58.000 0.370 0.000 1.130 192 F CB 0.733 39.938 39.000 0.341 0.000 1.129 192 F HN 0.428 nan 8.300 nan 0.000 0.500 193 D N 6.073 126.393 120.400 -0.133 0.000 2.688 193 D HA 0.024 4.677 4.640 0.022 0.000 0.228 193 D C 1.305 177.438 176.300 -0.278 0.000 1.116 193 D CA 0.108 54.061 54.000 -0.078 0.000 1.023 193 D CB -0.192 40.695 40.800 0.145 0.000 1.100 193 D HN 0.618 nan 8.370 nan 0.000 0.487 194 L N 3.645 124.704 121.223 -0.273 0.000 2.013 194 L HA -0.027 4.327 4.340 0.022 0.000 0.212 194 L C -0.887 176.075 176.870 0.153 0.000 1.073 194 L CA 1.922 56.726 54.840 -0.060 0.000 0.753 194 L CB -1.145 41.049 42.059 0.226 0.000 0.890 194 L HN 0.244 nan 8.230 nan 0.000 0.432 195 P HA -0.163 nan 4.420 nan 0.000 0.218 195 P C 1.548 178.900 177.300 0.085 0.000 1.147 195 P CA 1.756 64.925 63.100 0.116 0.000 0.827 195 P CB -0.108 31.648 31.700 0.093 0.000 0.778 196 S N -2.453 113.270 115.700 0.038 0.000 2.561 196 S HA 0.047 4.531 4.470 0.022 0.000 0.225 196 S C 0.832 175.215 174.600 -0.360 0.000 0.977 196 S CA 0.651 58.763 58.200 -0.146 0.000 0.926 196 S CB -0.701 62.387 63.200 -0.186 0.000 0.769 196 S HN 0.180 nan 8.310 nan 0.000 0.533 197 F N 0.510 120.422 119.950 -0.064 0.000 2.682 197 F HA 0.306 4.845 4.527 0.020 0.000 0.308 197 F C 2.036 177.845 175.800 0.015 0.000 1.093 197 F CA -0.379 57.586 58.000 -0.058 0.000 1.244 197 F CB -0.485 38.450 39.000 -0.108 0.000 1.052 197 F HN -0.025 nan 8.300 nan 0.000 0.573 198 S N 0.659 116.477 115.700 0.197 0.000 2.404 198 S HA -0.258 4.225 4.470 0.022 0.000 0.230 198 S C 2.036 176.733 174.600 0.162 0.000 1.046 198 S CA 2.008 60.335 58.200 0.212 0.000 1.135 198 S CB -0.286 63.028 63.200 0.190 0.000 1.056 198 S HN 0.335 nan 8.310 nan 0.000 0.426 199 E N 0.863 121.118 120.200 0.092 0.000 2.114 199 E HA -0.180 4.183 4.350 0.022 0.000 0.199 199 E C 1.975 178.626 176.600 0.085 0.000 1.008 199 E CA 0.907 57.343 56.400 0.059 0.000 0.810 199 E CB -0.557 29.159 29.700 0.027 0.000 0.739 199 E HN 0.417 nan 8.360 nan 0.000 0.456 200 M N 0.418 120.078 119.600 0.100 0.000 2.117 200 M HA -0.123 4.370 4.480 0.022 0.000 0.262 200 M C 2.159 178.568 176.300 0.182 0.000 1.065 200 M CA 1.279 56.651 55.300 0.120 0.000 1.114 200 M CB -0.468 32.202 32.600 0.117 0.000 1.361 200 M HN 0.090 nan 8.290 nan 0.000 0.408 201 L N -0.056 121.293 121.223 0.210 0.000 2.093 201 L HA -0.245 4.108 4.340 0.022 0.000 0.208 201 L C 2.723 179.789 176.870 0.327 0.000 1.085 201 L CA 0.964 55.983 54.840 0.300 0.000 0.755 201 L CB -0.754 41.477 42.059 0.287 0.000 0.904 201 L HN 0.328 nan 8.230 nan 0.000 0.435 202 Q N 0.032 119.952 119.800 0.200 0.000 2.002 202 Q HA -0.223 4.130 4.340 0.022 0.000 0.204 202 Q C 2.464 178.516 176.000 0.087 0.000 0.988 202 Q CA 2.006 57.860 55.803 0.086 0.000 0.843 202 Q CB -0.625 28.106 28.738 -0.011 0.000 0.908 202 Q HN 0.527 nan 8.270 nan 0.000 0.420 203 A N 0.253 123.132 122.820 0.099 0.000 1.917 203 A HA -0.214 4.119 4.320 0.022 0.000 0.219 203 A C 1.903 179.562 177.584 0.126 0.000 1.182 203 A CA 1.694 53.782 52.037 0.085 0.000 0.633 203 A CB -1.180 17.871 19.000 0.085 0.000 0.819 203 A HN 0.574 nan 8.150 nan 0.000 0.448 204 W N 1.001 122.304 121.300 0.004 0.000 2.355 204 W HA -0.140 4.537 4.660 0.028 0.000 0.309 204 W C 2.299 178.817 176.519 -0.003 0.000 1.206 204 W CA 2.450 59.793 57.345 -0.003 0.000 1.284 204 W CB -0.775 28.688 29.460 0.004 0.000 1.145 204 W HN 0.262 nan 8.180 nan 0.000 0.502 205 T N 0.901 115.475 114.554 0.033 0.000 2.720 205 T HA -0.224 4.139 4.350 0.022 0.000 0.268 205 T C 1.433 176.011 174.700 -0.204 0.000 1.037 205 T CA 1.797 63.796 62.100 -0.168 0.000 1.144 205 T CB -0.313 68.596 68.868 0.069 0.000 0.864 205 T HN 0.109 nan 8.240 nan 0.000 0.444 206 R N 1.714 122.147 120.500 -0.111 0.000 2.449 206 R HA 0.154 4.507 4.340 0.022 0.000 0.262 206 R C 0.583 176.814 176.300 -0.116 0.000 1.006 206 R CA -0.072 55.964 56.100 -0.107 0.000 1.104 206 R CB 0.161 30.419 30.300 -0.070 0.000 1.206 206 R HN 0.259 nan 8.270 nan 0.000 0.538 207 S N -0.088 115.512 115.700 -0.167 0.000 2.979 207 S HA 0.248 4.731 4.470 0.022 0.000 0.210 207 S C 0.733 175.249 174.600 -0.141 0.000 1.364 207 S CA -0.336 57.789 58.200 -0.126 0.000 1.208 207 S CB 0.789 63.930 63.200 -0.100 0.000 1.167 207 S HN 0.384 nan 8.310 nan 0.000 0.519 208 G N 0.358 109.081 108.800 -0.128 0.000 2.247 208 G HA2 0.005 3.979 3.960 0.022 0.000 0.265 208 G HA3 0.005 3.979 3.960 0.022 0.000 0.265 208 G C 0.612 175.435 174.900 -0.129 0.000 0.861 208 G CA 0.131 45.164 45.100 -0.111 0.000 1.289 208 G HN 1.258 nan 8.290 nan 0.000 0.403 209 A N 1.679 124.391 122.820 -0.180 0.000 1.703 209 A HA 0.603 4.937 4.320 0.022 0.000 0.211 209 A C 1.188 178.662 177.584 -0.182 0.000 1.773 209 A CA 0.510 52.434 52.037 -0.188 0.000 1.186 209 A CB 0.173 19.002 19.000 -0.286 0.000 1.117 209 A HN 0.680 nan 8.150 nan 0.000 0.501 210 L N 1.485 122.553 121.223 -0.258 0.000 2.474 210 L HA 0.164 4.517 4.340 0.022 0.000 0.259 210 L C 0.390 177.182 176.870 -0.131 0.000 1.232 210 L CA -0.224 54.492 54.840 -0.206 0.000 0.821 210 L CB 0.154 42.066 42.059 -0.246 0.000 1.108 210 L HN 0.469 nan 8.230 nan 0.000 0.495 211 Q N 0.513 120.254 119.800 -0.100 0.000 2.364 211 Q HA -0.050 4.304 4.340 0.022 0.000 0.267 211 Q C 0.920 176.860 176.000 -0.100 0.000 0.999 211 Q CA 0.120 55.869 55.803 -0.091 0.000 0.886 211 Q CB 0.977 29.665 28.738 -0.085 0.000 1.243 211 Q HN 0.507 nan 8.270 nan 0.000 0.415 212 E N 2.337 122.480 120.200 -0.096 0.000 2.065 212 E HA -0.349 4.015 4.350 0.022 0.000 0.201 212 E C 1.152 177.692 176.600 -0.100 0.000 1.016 212 E CA 1.894 58.237 56.400 -0.094 0.000 0.818 212 E CB 0.179 29.828 29.700 -0.085 0.000 0.749 212 E HN 0.652 nan 8.360 nan 0.000 0.453 213 Q N -0.341 119.398 119.800 -0.102 0.000 2.226 213 Q HA -0.125 4.229 4.340 0.022 0.000 0.204 213 Q C 2.203 178.122 176.000 -0.134 0.000 0.975 213 Q CA 1.389 57.124 55.803 -0.114 0.000 0.866 213 Q CB 0.198 28.870 28.738 -0.110 0.000 0.915 213 Q HN 0.241 nan 8.270 nan 0.000 0.440 214 V N 0.244 120.085 119.914 -0.121 0.000 2.500 214 V HA -0.068 4.066 4.120 0.022 0.000 0.243 214 V C 2.186 178.209 176.094 -0.119 0.000 1.039 214 V CA 1.297 63.525 62.300 -0.121 0.000 1.053 214 V CB -0.663 31.113 31.823 -0.079 0.000 0.695 214 V HN 0.329 nan 8.190 nan 0.000 0.463 215 A N 0.616 123.373 122.820 -0.105 0.000 1.978 215 A HA -0.252 4.081 4.320 0.022 0.000 0.220 215 A C 1.921 179.458 177.584 -0.078 0.000 1.170 215 A CA 2.318 54.303 52.037 -0.087 0.000 0.636 215 A CB -0.724 18.216 19.000 -0.099 0.000 0.810 215 A HN 0.726 nan 8.150 nan 0.000 0.448 216 N N -0.947 117.687 118.700 -0.111 0.000 2.174 216 N HA -0.096 4.658 4.740 0.022 0.000 0.191 216 N C 1.512 176.910 175.510 -0.187 0.000 1.059 216 N CA 0.622 53.600 53.050 -0.119 0.000 0.889 216 N CB -0.227 38.187 38.487 -0.122 0.000 1.069 216 N HN 0.046 nan 8.380 nan 0.000 0.461 217 K N 1.104 121.336 120.400 -0.280 0.000 2.450 217 K HA -0.299 4.035 4.320 0.022 0.000 0.211 217 K C 1.816 177.929 176.600 -0.811 0.000 0.957 217 K CA 1.899 57.877 56.287 -0.516 0.000 0.914 217 K CB -0.830 31.328 32.500 -0.570 0.000 1.105 217 K HN 0.338 nan 8.250 nan 0.000 0.505 218 M N 0.546 119.752 119.600 -0.656 0.000 2.260 218 M HA -0.240 4.253 4.480 0.022 0.000 0.261 218 M C 2.066 178.362 176.300 -0.007 0.000 1.066 218 M CA 1.590 56.650 55.300 -0.399 0.000 1.082 218 M CB -0.271 32.381 32.600 0.087 0.000 1.388 218 M HN 0.131 nan 8.290 nan 0.000 0.419 219 Q N 0.756 120.601 119.800 0.075 0.000 2.030 219 Q HA -0.193 4.160 4.340 0.022 0.000 0.204 219 Q C 1.765 177.840 176.000 0.125 0.000 0.986 219 Q CA 1.697 57.634 55.803 0.223 0.000 0.843 219 Q CB -0.668 28.097 28.738 0.045 0.000 0.904 219 Q HN 0.635 nan 8.270 nan 0.000 0.420 220 E N -0.682 119.465 120.200 -0.088 0.000 2.219 220 E HA -0.193 4.170 4.350 0.022 0.000 0.198 220 E C 1.718 178.374 176.600 0.093 0.000 0.998 220 E CA 0.756 57.121 56.400 -0.059 0.000 0.818 220 E CB -0.076 29.517 29.700 -0.178 0.000 0.741 220 E HN 0.464 nan 8.360 nan 0.000 0.477 221 W N -0.562 120.744 121.300 0.010 0.000 2.494 221 W HA 0.043 4.718 4.660 0.024 0.000 0.286 221 W C 1.774 178.248 176.519 -0.076 0.000 1.218 221 W CA 0.104 57.418 57.345 -0.053 0.000 1.313 221 W CB -0.962 28.463 29.460 -0.059 0.000 1.105 221 W HN 0.066 nan 8.180 nan 0.000 0.561 222 F N 1.104 121.200 119.950 0.243 0.000 2.234 222 F HA -0.137 4.403 4.527 0.022 0.000 0.299 222 F C 2.217 178.078 175.800 0.101 0.000 1.087 222 F CA 1.501 59.587 58.000 0.143 0.000 1.340 222 F CB -0.906 38.147 39.000 0.087 0.000 1.031 222 F HN -0.159 nan 8.300 nan 0.000 0.500 223 E N -0.124 120.232 120.200 0.261 0.000 2.463 223 E HA -0.105 4.259 4.350 0.022 0.000 0.201 223 E C 1.440 178.119 176.600 0.131 0.000 1.045 223 E CA 1.041 57.535 56.400 0.157 0.000 0.872 223 E CB -0.262 29.503 29.700 0.108 0.000 0.797 223 E HN 0.142 nan 8.360 nan 0.000 0.538 224 S N -0.802 114.987 115.700 0.148 0.000 2.603 224 S HA 0.402 4.885 4.470 0.022 0.000 0.232 224 S C 0.283 174.947 174.600 0.106 0.000 1.016 224 S CA 0.062 58.327 58.200 0.108 0.000 0.976 224 S CB 0.895 64.151 63.200 0.094 0.000 0.921 224 S HN 0.495 nan 8.310 nan 0.000 0.516 225 G N 2.131 111.019 108.800 0.146 0.000 2.915 225 G HA2 -0.208 3.765 3.960 0.022 0.000 0.686 225 G HA3 -0.208 3.765 3.960 0.022 0.000 0.686 225 G C -0.563 174.405 174.900 0.113 0.000 1.414 225 G CA -0.771 44.418 45.100 0.149 0.000 1.053 225 G HN 0.374 nan 8.290 nan 0.000 0.598 226 L N 2.257 123.552 121.223 0.120 0.000 2.426 226 L HA 0.359 4.713 4.340 0.022 0.000 0.271 226 L C 0.738 177.683 176.870 0.125 0.000 1.169 226 L CA -0.377 54.521 54.840 0.096 0.000 0.836 226 L CB 0.811 42.924 42.059 0.091 0.000 1.112 226 L HN 0.583 nan 8.230 nan 0.000 0.465 227 Q N 2.187 122.084 119.800 0.162 0.000 2.416 227 Q HA 0.390 4.744 4.340 0.022 0.000 0.279 227 Q C -0.956 175.208 176.000 0.273 0.000 1.101 227 Q CA -0.860 55.052 55.803 0.181 0.000 0.830 227 Q CB 1.998 30.835 28.738 0.165 0.000 1.402 227 Q HN 0.504 nan 8.270 nan 0.000 0.445 228 Q N 0.457 120.410 119.800 0.254 0.000 2.364 228 Q HA 0.102 4.456 4.340 0.022 0.000 0.267 228 Q C -0.845 175.505 176.000 0.583 0.000 0.999 228 Q CA 0.146 56.164 55.803 0.358 0.000 0.886 228 Q CB 0.714 29.603 28.738 0.251 0.000 1.243 228 Q HN 0.434 nan 8.270 nan 0.000 0.415 229 W N 3.749 125.278 121.300 0.383 0.000 2.429 229 W HA 0.152 4.828 4.660 0.026 0.000 0.314 229 W C -0.762 175.838 176.519 0.134 0.000 1.062 229 W CA -1.189 56.293 57.345 0.229 0.000 1.211 229 W CB 0.959 30.344 29.460 -0.124 0.000 1.305 229 W HN 0.485 nan 8.180 nan 0.000 0.476 230 D N 6.509 126.802 120.400 -0.179 0.000 2.348 230 D HA 0.002 4.656 4.640 0.022 0.000 0.259 230 D C 0.986 176.799 176.300 -0.812 0.000 1.296 230 D CA 0.160 53.681 54.000 -0.797 0.000 0.931 230 D CB 0.230 40.631 40.800 -0.665 0.000 1.067 230 D HN 0.598 nan 8.370 nan 0.000 0.503 231 I N 0.943 121.122 120.570 -0.653 0.000 3.891 231 I HA 0.175 4.359 4.170 0.022 0.000 0.331 231 I C 0.033 176.055 176.117 -0.159 0.000 1.406 231 I CA -0.532 60.447 61.300 -0.535 0.000 1.139 231 I CB 0.021 37.742 38.000 -0.464 0.000 1.056 231 I HN 0.070 nan 8.210 nan 0.000 0.399 232 S N 0.722 116.335 115.700 -0.144 0.000 2.568 232 S HA 0.765 5.249 4.470 0.022 0.000 0.293 232 S C -0.411 174.105 174.600 -0.139 0.000 1.089 232 S CA -0.845 57.290 58.200 -0.108 0.000 0.945 232 S CB 2.646 65.844 63.200 -0.004 0.000 1.077 232 S HN 0.235 nan 8.310 nan 0.000 0.485 233 R N 0.930 121.274 120.500 -0.261 0.000 2.740 233 R HA 0.498 4.852 4.340 0.022 0.000 0.273 233 R C -1.691 174.461 176.300 -0.246 0.000 0.998 233 R CA -0.551 55.376 56.100 -0.288 0.000 0.900 233 R CB 1.472 31.401 30.300 -0.619 0.000 1.223 233 R HN 0.796 nan 8.270 nan 0.000 0.466 234 D N 0.343 120.663 120.400 -0.134 0.000 2.253 234 D HA 0.490 5.144 4.640 0.022 0.000 0.249 234 D C -0.078 176.229 176.300 0.012 0.000 1.049 234 D CA -0.302 53.679 54.000 -0.032 0.000 0.929 234 D CB 1.173 41.969 40.800 -0.007 0.000 1.176 234 D HN 0.546 nan 8.370 nan 0.000 0.437 235 A N 1.871 124.748 122.820 0.096 0.000 2.425 235 A HA 0.382 4.715 4.320 0.022 0.000 0.242 235 A C -1.927 175.691 177.584 0.057 0.000 1.077 235 A CA -0.898 51.162 52.037 0.039 0.000 0.781 235 A CB -0.275 18.854 19.000 0.215 0.000 1.020 235 A HN 0.491 nan 8.150 nan 0.000 0.494 236 P HA 0.394 nan 4.420 nan 0.000 0.281 236 P C -1.484 175.759 177.300 -0.096 0.000 1.252 236 P CA 0.299 63.369 63.100 -0.050 0.000 0.778 236 P CB 0.571 32.260 31.700 -0.018 0.000 0.895 237 Y N 2.510 122.487 120.300 -0.538 0.000 2.519 237 Y HA 0.420 4.982 4.550 0.021 0.000 0.336 237 Y C -1.711 173.869 175.900 -0.534 0.000 1.089 237 Y CA -1.356 56.419 58.100 -0.542 0.000 1.025 237 Y CB 1.697 39.758 38.460 -0.666 0.000 1.318 237 Y HN 0.240 nan 8.280 nan 0.000 0.452 238 F N 5.553 125.057 119.950 -0.744 0.000 2.368 238 F HA 0.705 5.250 4.527 0.030 0.000 0.362 238 F C 0.128 175.532 175.800 -0.660 0.000 1.137 238 F CA 0.240 57.903 58.000 -0.561 0.000 1.161 238 F CB 0.054 38.767 39.000 -0.480 0.000 1.265 238 F HN 0.634 nan 8.300 nan 0.000 0.530 239 G N 4.350 112.641 108.800 -0.849 0.000 2.435 239 G HA2 0.244 4.217 3.960 0.022 0.000 0.296 239 G HA3 0.244 4.217 3.960 0.022 0.000 0.296 239 G C -1.723 172.923 174.900 -0.423 0.000 1.240 239 G CA -0.925 43.485 45.100 -1.150 0.000 0.872 239 G HN 0.278 nan 8.290 nan 0.000 0.480 240 F N 1.423 121.322 119.950 -0.085 0.000 2.404 240 F HA 0.423 4.981 4.527 0.052 0.000 0.339 240 F C 0.788 176.436 175.800 -0.254 0.000 1.105 240 F CA -0.662 57.336 58.000 -0.004 0.000 1.087 240 F CB 1.575 40.706 39.000 0.219 0.000 1.143 240 F HN 0.225 nan 8.300 nan 0.000 0.491 241 E N 3.293 123.318 120.200 -0.293 0.000 2.354 241 E HA 0.221 4.584 4.350 0.022 0.000 0.269 241 E C -0.472 175.626 176.600 -0.838 0.000 1.036 241 E CA -0.373 55.549 56.400 -0.796 0.000 0.876 241 E CB 1.274 30.569 29.700 -0.674 0.000 1.009 241 E HN 0.434 nan 8.360 nan 0.000 0.416 242 I N 4.951 124.858 120.570 -1.106 0.000 2.452 242 I HA 0.108 4.291 4.170 0.022 0.000 0.287 242 I C -2.071 173.627 176.117 -0.699 0.000 1.079 242 I CA -2.047 58.471 61.300 -1.303 0.000 1.387 242 I CB 0.314 37.464 38.000 -1.415 0.000 1.404 242 I HN 0.173 nan 8.210 nan 0.000 0.522 243 P HA 0.039 nan 4.420 nan 0.000 0.265 243 P C -0.146 177.064 177.300 -0.150 0.000 1.193 243 P CA 0.350 63.323 63.100 -0.212 0.000 0.765 243 P CB 0.234 31.898 31.700 -0.060 0.000 0.823 244 N N 0.412 119.050 118.700 -0.104 0.000 2.800 244 N HA -0.204 4.549 4.740 0.022 0.000 0.250 244 N C -0.501 174.979 175.510 -0.049 0.000 1.078 244 N CA 0.597 53.621 53.050 -0.043 0.000 0.804 244 N CB -1.148 37.355 38.487 0.026 0.000 1.135 244 N HN 0.512 nan 8.380 nan 0.000 0.565 245 A N 0.015 122.747 122.820 -0.148 0.000 3.127 245 A HA 0.483 4.817 4.320 0.022 0.000 0.319 245 A C -2.673 174.803 177.584 -0.180 0.000 1.104 245 A CA -0.867 51.096 52.037 -0.123 0.000 0.802 245 A CB 0.762 19.626 19.000 -0.227 0.000 1.193 245 A HN -0.083 nan 8.150 nan 0.000 0.479 246 P HA 0.246 nan 4.420 nan 0.000 0.263 246 P C 1.267 178.499 177.300 -0.113 0.000 1.175 246 P CA 2.292 65.317 63.100 -0.126 0.000 0.761 246 P CB 0.711 32.369 31.700 -0.070 0.000 0.794 247 G N 1.243 109.964 108.800 -0.132 0.000 2.184 247 G HA2 -0.219 3.755 3.960 0.022 0.000 0.264 247 G HA3 -0.219 3.755 3.960 0.022 0.000 0.264 247 G C -0.005 174.874 174.900 -0.035 0.000 0.975 247 G CA -0.031 45.046 45.100 -0.038 0.000 0.642 247 G HN 0.503 nan 8.290 nan 0.000 0.536 248 K N -0.098 120.175 120.400 -0.212 0.000 2.221 248 K HA 0.695 5.028 4.320 0.022 0.000 0.258 248 K C -0.883 175.430 176.600 -0.478 0.000 0.944 248 K CA -0.673 55.471 56.287 -0.239 0.000 0.823 248 K CB 1.577 33.922 32.500 -0.259 0.000 1.113 248 K HN 0.200 nan 8.250 nan 0.000 0.431 249 Y N 0.524 120.557 120.300 -0.445 0.000 2.524 249 Y HA 0.403 4.973 4.550 0.033 0.000 0.344 249 Y C 0.173 175.765 175.900 -0.513 0.000 1.012 249 Y CA -1.080 56.725 58.100 -0.492 0.000 1.068 249 Y CB 1.161 39.413 38.460 -0.347 0.000 1.249 249 Y HN 0.375 nan 8.280 nan 0.000 0.468 250 F N 1.956 121.831 119.950 -0.125 0.000 2.495 250 F HA 0.076 4.598 4.527 -0.009 0.000 0.365 250 F C 0.192 175.941 175.800 -0.086 0.000 1.090 250 F CA -0.496 57.418 58.000 -0.144 0.000 1.235 250 F CB 0.255 39.209 39.000 -0.077 0.000 1.119 250 F HN 0.418 nan 8.300 nan 0.000 0.562 251 Y N 3.963 124.238 120.300 -0.042 0.000 2.610 251 Y HA 0.006 4.568 4.550 0.020 0.000 0.332 251 Y C 1.137 177.122 175.900 0.141 0.000 1.201 251 Y CA -0.213 57.870 58.100 -0.030 0.000 1.465 251 Y CB 0.617 39.029 38.460 -0.080 0.000 1.283 251 Y HN 0.482 nan 8.280 nan 0.000 0.563 252 V N 7.455 127.302 119.914 -0.111 0.000 2.277 252 V HA -0.350 3.784 4.120 0.022 0.000 0.253 252 V C 1.645 177.492 176.094 -0.412 0.000 1.067 252 V CA 2.559 64.713 62.300 -0.243 0.000 1.047 252 V CB -0.772 30.900 31.823 -0.251 0.000 0.649 252 V HN 0.971 nan 8.190 nan 0.000 0.447 253 W N -0.947 119.960 121.300 -0.656 0.000 2.538 253 W HA -0.056 4.615 4.660 0.020 0.000 0.254 253 W C 2.256 178.823 176.519 0.081 0.000 1.249 253 W CA 0.804 57.998 57.345 -0.251 0.000 1.253 253 W CB 0.042 29.515 29.460 0.021 0.000 1.130 253 W HN 0.247 nan 8.180 nan 0.000 0.618 254 L N 0.993 122.325 121.223 0.182 0.000 2.102 254 L HA -0.112 4.241 4.340 0.022 0.000 0.202 254 L C 1.770 178.629 176.870 -0.020 0.000 1.076 254 L CA 2.604 57.500 54.840 0.093 0.000 0.761 254 L CB -1.239 40.730 42.059 -0.150 0.000 0.921 254 L HN 0.085 nan 8.230 nan 0.000 0.444 255 D N -0.420 119.933 120.400 -0.080 0.000 2.289 255 D HA -0.041 4.612 4.640 0.022 0.000 0.207 255 D C 1.915 178.080 176.300 -0.225 0.000 0.966 255 D CA 0.955 54.897 54.000 -0.097 0.000 0.868 255 D CB -0.028 40.804 40.800 0.054 0.000 0.943 255 D HN 0.228 nan 8.370 nan 0.000 0.514 256 A N 2.001 124.619 122.820 -0.336 0.000 1.859 256 A HA -0.105 4.228 4.320 0.022 0.000 0.217 256 A C 0.254 177.425 177.584 -0.690 0.000 1.198 256 A CA 2.056 53.759 52.037 -0.557 0.000 0.629 256 A CB -1.840 16.681 19.000 -0.798 0.000 0.830 256 A HN 0.364 nan 8.150 nan 0.000 0.446 257 P HA -0.099 nan 4.420 nan 0.000 0.220 257 P C 1.409 178.131 177.300 -0.965 0.000 1.148 257 P CA 0.987 63.354 63.100 -1.223 0.000 0.803 257 P CB -0.229 30.605 31.700 -1.443 0.000 0.782 258 I N -0.138 120.148 120.570 -0.472 0.000 2.567 258 I HA -0.110 4.073 4.170 0.022 0.000 0.257 258 I C 2.538 178.535 176.117 -0.200 0.000 1.184 258 I CA 1.265 62.462 61.300 -0.173 0.000 1.451 258 I CB -1.084 36.867 38.000 -0.081 0.000 1.089 258 I HN -0.002 nan 8.210 nan 0.000 0.441 259 G N 0.221 108.824 108.800 -0.329 0.000 2.470 259 G HA2 -0.245 3.729 3.960 0.022 0.000 0.220 259 G HA3 -0.245 3.729 3.960 0.022 0.000 0.220 259 G C 1.456 176.277 174.900 -0.132 0.000 1.121 259 G CA 0.478 45.422 45.100 -0.259 0.000 0.766 259 G HN 0.382 nan 8.290 nan 0.000 0.553 260 Y N 0.116 120.357 120.300 -0.098 0.000 2.145 260 Y HA -0.084 4.480 4.550 0.022 0.000 0.286 260 Y C 3.103 179.089 175.900 0.143 0.000 1.145 260 Y CA 1.057 59.205 58.100 0.080 0.000 1.148 260 Y CB -0.163 38.430 38.460 0.220 0.000 0.981 260 Y HN 0.124 nan 8.280 nan 0.000 0.507 261 M N -0.533 119.114 119.600 0.078 0.000 2.132 261 M HA -0.117 4.376 4.480 0.022 0.000 0.263 261 M C 2.541 178.900 176.300 0.098 0.000 1.065 261 M CA 1.640 56.824 55.300 -0.194 0.000 1.122 261 M CB -0.754 31.484 32.600 -0.604 0.000 1.365 261 M HN 0.364 nan 8.290 nan 0.000 0.411 262 G N -0.619 108.199 108.800 0.029 0.000 2.422 262 G HA2 -0.228 3.746 3.960 0.022 0.000 0.218 262 G HA3 -0.228 3.746 3.960 0.022 0.000 0.218 262 G C 1.637 176.605 174.900 0.113 0.000 1.146 262 G CA 1.270 46.397 45.100 0.044 0.000 0.769 262 G HN 0.449 nan 8.290 nan 0.000 0.547 263 S N -0.586 115.217 115.700 0.170 0.000 2.383 263 S HA -0.071 4.413 4.470 0.022 0.000 0.227 263 S C 2.021 176.714 174.600 0.155 0.000 1.026 263 S CA 1.139 59.423 58.200 0.140 0.000 0.981 263 S CB -0.358 62.939 63.200 0.161 0.000 0.818 263 S HN 0.311 nan 8.310 nan 0.000 0.472 264 F N 2.334 122.378 119.950 0.157 0.000 2.206 264 F HA 0.152 4.691 4.527 0.019 0.000 0.298 264 F C 2.182 178.102 175.800 0.199 0.000 1.090 264 F CA 1.600 59.728 58.000 0.213 0.000 1.323 264 F CB -0.476 38.759 39.000 0.392 0.000 1.028 264 F HN 0.140 nan 8.300 nan 0.000 0.492 265 K N 0.214 120.712 120.400 0.165 0.000 2.063 265 K HA -0.281 4.053 4.320 0.022 0.000 0.208 265 K C 2.043 178.506 176.600 -0.229 0.000 1.048 265 K CA 1.770 57.964 56.287 -0.155 0.000 0.928 265 K CB -0.429 31.824 32.500 -0.411 0.000 0.713 265 K HN 0.293 nan 8.250 nan 0.000 0.442 266 N N 0.639 119.195 118.700 -0.240 0.000 2.120 266 N HA -0.200 4.553 4.740 0.022 0.000 0.188 266 N C 1.763 177.118 175.510 -0.258 0.000 1.024 266 N CA 1.190 54.038 53.050 -0.337 0.000 0.852 266 N CB -0.196 37.840 38.487 -0.752 0.000 1.003 266 N HN 0.181 nan 8.380 nan 0.000 0.424 267 L N 0.295 121.378 121.223 -0.233 0.000 2.017 267 L HA -0.109 4.245 4.340 0.022 0.000 0.208 267 L C 2.140 178.871 176.870 -0.230 0.000 1.073 267 L CA 1.610 56.336 54.840 -0.190 0.000 0.745 267 L CB -1.069 40.905 42.059 -0.142 0.000 0.894 267 L HN 0.324 nan 8.230 nan 0.000 0.432 268 C N -0.045 119.041 119.300 -0.357 0.000 2.432 268 C HA -0.146 4.327 4.460 0.022 0.000 0.277 268 C C 2.362 177.260 174.990 -0.153 0.000 1.249 268 C CA 0.820 59.671 59.018 -0.278 0.000 1.725 268 C CB -1.182 26.383 27.740 -0.292 0.000 2.028 268 C HN 0.590 nan 8.230 nan 0.000 0.477 269 D N 0.758 121.064 120.400 -0.157 0.000 2.123 269 D HA -0.119 4.534 4.640 0.022 0.000 0.196 269 D C 2.175 178.424 176.300 -0.085 0.000 0.992 269 D CA 1.180 55.112 54.000 -0.114 0.000 0.833 269 D CB -0.426 40.297 40.800 -0.128 0.000 0.954 269 D HN 0.540 nan 8.370 nan 0.000 0.455 270 K N 0.188 120.532 120.400 -0.093 0.000 2.211 270 K HA 0.016 4.349 4.320 0.022 0.000 0.203 270 K C 2.001 178.577 176.600 -0.039 0.000 1.050 270 K CA 0.527 56.779 56.287 -0.059 0.000 0.945 270 K CB 0.104 32.570 32.500 -0.057 0.000 0.732 270 K HN 0.052 nan 8.250 nan 0.000 0.451 271 R N -0.372 120.099 120.500 -0.048 0.000 2.275 271 R HA 0.013 4.366 4.340 0.022 0.000 0.199 271 R C 0.905 177.196 176.300 -0.015 0.000 0.989 271 R CA 0.558 56.643 56.100 -0.025 0.000 1.016 271 R CB 0.317 30.601 30.300 -0.028 0.000 0.918 271 R HN 0.327 nan 8.270 nan 0.000 0.473 272 G N 1.843 110.628 108.800 -0.025 0.000 2.160 272 G HA2 -0.262 3.711 3.960 0.022 0.000 0.251 272 G HA3 -0.262 3.711 3.960 0.022 0.000 0.251 272 G C -0.506 174.393 174.900 -0.002 0.000 1.008 272 G CA 0.334 45.427 45.100 -0.013 0.000 0.724 272 G HN 0.365 nan 8.290 nan 0.000 0.514 273 D N 0.658 121.051 120.400 -0.010 0.000 2.380 273 D HA 0.477 5.130 4.640 0.022 0.000 0.230 273 D C 1.502 177.817 176.300 0.025 0.000 1.154 273 D CA 0.222 54.230 54.000 0.013 0.000 0.859 273 D CB 0.717 41.519 40.800 0.004 0.000 1.045 273 D HN 0.279 nan 8.370 nan 0.000 0.495 274 S N 1.727 117.456 115.700 0.047 0.000 2.577 274 S HA 0.026 4.509 4.470 0.022 0.000 0.219 274 S C 1.426 176.094 174.600 0.112 0.000 0.962 274 S CA 0.320 58.558 58.200 0.062 0.000 0.921 274 S CB -0.042 63.186 63.200 0.045 0.000 0.789 274 S HN 0.348 nan 8.310 nan 0.000 0.497 275 V N -2.752 117.243 119.914 0.135 0.000 3.359 275 V HA 0.262 4.395 4.120 0.022 0.000 0.245 275 V C 2.027 178.274 176.094 0.255 0.000 1.247 275 V CA 0.745 63.149 62.300 0.174 0.000 1.145 275 V CB -0.676 31.228 31.823 0.136 0.000 0.906 275 V HN 0.317 nan 8.190 nan 0.000 0.464 276 S N 0.960 116.823 115.700 0.271 0.000 2.370 276 S HA -0.146 4.337 4.470 0.022 0.000 0.226 276 S C 1.587 176.552 174.600 0.609 0.000 1.033 276 S CA 2.329 60.785 58.200 0.426 0.000 1.011 276 S CB -0.653 62.753 63.200 0.343 0.000 0.852 276 S HN 0.692 nan 8.310 nan 0.000 0.457 277 F N 2.549 122.724 119.950 0.374 0.000 2.043 277 F HA -0.228 4.315 4.527 0.027 0.000 0.297 277 F C 1.948 178.113 175.800 0.609 0.000 1.121 277 F CA 1.992 60.325 58.000 0.555 0.000 1.199 277 F CB -0.587 38.586 39.000 0.288 0.000 0.968 277 F HN 0.109 nan 8.300 nan 0.000 0.478 278 D N -0.043 120.676 120.400 0.531 0.000 2.144 278 D HA -0.159 4.495 4.640 0.022 0.000 0.199 278 D C 2.166 178.625 176.300 0.264 0.000 0.984 278 D CA 1.516 55.747 54.000 0.385 0.000 0.834 278 D CB -0.288 40.708 40.800 0.326 0.000 0.955 278 D HN 0.485 nan 8.370 nan 0.000 0.465 279 E N -0.846 119.516 120.200 0.270 0.000 2.153 279 E HA -0.187 4.176 4.350 0.022 0.000 0.194 279 E C 1.540 178.156 176.600 0.026 0.000 0.988 279 E CA 0.774 57.261 56.400 0.144 0.000 0.811 279 E CB -0.082 29.712 29.700 0.158 0.000 0.746 279 E HN 0.455 nan 8.360 nan 0.000 0.466 280 Y N -1.745 118.536 120.300 -0.032 0.000 2.397 280 Y HA -0.054 4.509 4.550 0.021 0.000 0.292 280 Y C 1.317 176.883 175.900 -0.557 0.000 1.115 280 Y CA 0.584 58.482 58.100 -0.337 0.000 1.208 280 Y CB 0.124 38.273 38.460 -0.519 0.000 1.046 280 Y HN 0.083 nan 8.280 nan 0.000 0.552 281 W N 0.908 122.169 121.300 -0.065 0.000 3.058 281 W HA 0.191 4.872 4.660 0.036 0.000 0.306 281 W C 0.503 177.116 176.519 0.158 0.000 1.188 281 W CA -0.505 56.805 57.345 -0.058 0.000 1.651 281 W CB 0.123 29.389 29.460 -0.323 0.000 1.051 281 W HN -0.278 nan 8.180 nan 0.000 0.592 282 K N 1.146 121.706 120.400 0.265 0.000 2.380 282 K HA 0.100 4.433 4.320 0.022 0.000 0.267 282 K C 0.819 177.470 176.600 0.084 0.000 0.990 282 K CA -0.026 56.364 56.287 0.172 0.000 0.946 282 K CB 0.894 33.458 32.500 0.106 0.000 0.937 282 K HN -0.009 nan 8.250 nan 0.000 0.491 283 K N 0.873 121.295 120.400 0.036 0.000 2.113 283 K HA -0.210 4.123 4.320 0.022 0.000 0.208 283 K C 0.699 177.290 176.600 -0.015 0.000 1.047 283 K CA 2.353 58.643 56.287 0.005 0.000 0.928 283 K CB -0.235 32.256 32.500 -0.014 0.000 0.716 283 K HN 0.861 nan 8.250 nan 0.000 0.446 284 D N -0.667 119.725 120.400 -0.015 0.000 2.395 284 D HA -0.003 4.651 4.640 0.022 0.000 0.226 284 D C -0.052 176.219 176.300 -0.048 0.000 1.146 284 D CA -0.296 53.688 54.000 -0.027 0.000 0.830 284 D CB 0.472 41.262 40.800 -0.016 0.000 0.958 284 D HN -0.172 nan 8.370 nan 0.000 0.501 285 S N -0.165 115.494 115.700 -0.068 0.000 2.560 285 S HA 0.063 4.546 4.470 0.022 0.000 0.284 285 S C 1.399 175.909 174.600 -0.150 0.000 1.327 285 S CA 0.216 58.343 58.200 -0.122 0.000 1.055 285 S CB 0.666 63.758 63.200 -0.180 0.000 0.868 285 S HN 0.423 nan 8.310 nan 0.000 0.506 286 T N 2.074 116.527 114.554 -0.168 0.000 3.069 286 T HA 0.488 4.852 4.350 0.022 0.000 0.252 286 T C 0.532 175.094 174.700 -0.229 0.000 1.053 286 T CA 0.107 62.111 62.100 -0.160 0.000 0.964 286 T CB -0.012 68.786 68.868 -0.117 0.000 1.005 286 T HN 0.718 nan 8.240 nan 0.000 0.532 287 A N 1.414 124.027 122.820 -0.345 0.000 2.322 287 A HA 0.546 4.879 4.320 0.022 0.000 0.269 287 A C -0.036 177.305 177.584 -0.405 0.000 1.094 287 A CA -0.678 51.073 52.037 -0.477 0.000 0.807 287 A CB 0.355 18.795 19.000 -0.934 0.000 1.047 287 A HN 0.547 nan 8.150 nan 0.000 0.487 288 E N -0.200 119.784 120.200 -0.360 0.000 2.231 288 E HA 0.470 4.833 4.350 0.022 0.000 0.277 288 E C -1.238 174.992 176.600 -0.617 0.000 0.999 288 E CA -0.537 55.581 56.400 -0.470 0.000 0.827 288 E CB 1.784 31.290 29.700 -0.323 0.000 1.101 288 E HN 0.429 nan 8.360 nan 0.000 0.393 289 L N 3.711 124.419 121.223 -0.859 0.000 2.349 289 L HA 0.425 4.779 4.340 0.022 0.000 0.278 289 L C -1.937 174.331 176.870 -1.004 0.000 0.996 289 L CA -0.435 53.929 54.840 -0.795 0.000 0.825 289 L CB 0.538 42.151 42.059 -0.744 0.000 1.243 289 L HN 0.477 nan 8.230 nan 0.000 0.412 290 Y N 3.148 123.178 120.300 -0.449 0.000 2.425 290 Y HA 0.545 5.109 4.550 0.024 0.000 0.344 290 Y C -0.611 174.971 175.900 -0.531 0.000 0.969 290 Y CA -0.656 57.070 58.100 -0.622 0.000 1.052 290 Y CB 1.923 40.044 38.460 -0.565 0.000 1.215 290 Y HN 0.579 nan 8.280 nan 0.000 0.451 291 H N 2.571 121.480 119.070 -0.269 0.000 2.539 291 H HA 0.367 4.936 4.556 0.021 0.000 0.332 291 H C -1.457 173.746 175.328 -0.209 0.000 1.031 291 H CA -0.813 55.134 56.048 -0.168 0.000 1.206 291 H CB 1.202 30.910 29.762 -0.090 0.000 1.446 291 H HN 0.489 nan 8.280 nan 0.000 0.496 292 F N 5.043 125.053 119.950 0.100 0.000 2.411 292 F HA 0.348 4.888 4.527 0.022 0.000 0.355 292 F C 0.415 176.266 175.800 0.084 0.000 1.117 292 F CA -0.560 57.509 58.000 0.115 0.000 1.139 292 F CB 0.550 39.624 39.000 0.123 0.000 1.120 292 F HN 0.380 nan 8.300 nan 0.000 0.493 293 I N -0.199 120.473 120.570 0.170 0.000 3.195 293 I HA 0.901 5.085 4.170 0.022 0.000 0.313 293 I C -0.260 175.716 176.117 -0.236 0.000 1.237 293 I CA -1.224 60.091 61.300 0.025 0.000 0.963 293 I CB 1.845 39.702 38.000 -0.239 0.000 1.278 293 I HN 0.540 nan 8.210 nan 0.000 0.460 294 G N 1.269 109.950 108.800 -0.198 0.000 2.477 294 G HA2 0.346 4.320 3.960 0.022 0.000 0.304 294 G HA3 0.346 4.320 3.960 0.022 0.000 0.304 294 G C 0.352 175.172 174.900 -0.133 0.000 1.175 294 G CA -0.723 44.142 45.100 -0.392 0.000 0.907 294 G HN 0.910 nan 8.290 nan 0.000 0.509 295 K N -0.451 119.840 120.400 -0.181 0.000 2.515 295 K HA -0.070 4.264 4.320 0.022 0.000 0.196 295 K C 0.858 177.549 176.600 0.151 0.000 1.038 295 K CA 1.334 57.585 56.287 -0.060 0.000 0.967 295 K CB 0.142 32.523 32.500 -0.199 0.000 0.780 295 K HN 0.501 nan 8.250 nan 0.000 0.483 296 D N 1.889 122.463 120.400 0.291 0.000 2.355 296 D HA -0.088 4.565 4.640 0.022 0.000 0.218 296 D C 1.393 177.892 176.300 0.331 0.000 1.004 296 D CA 0.294 54.503 54.000 0.348 0.000 0.880 296 D CB -0.131 40.916 40.800 0.411 0.000 0.911 296 D HN 0.653 nan 8.370 nan 0.000 0.528 297 I N -3.330 117.428 120.570 0.314 0.000 3.813 297 I HA 0.230 4.413 4.170 0.022 0.000 0.323 297 I C 0.777 177.130 176.117 0.392 0.000 1.536 297 I CA -0.474 61.073 61.300 0.412 0.000 1.083 297 I CB 0.623 38.891 38.000 0.448 0.000 1.265 297 I HN -0.304 nan 8.210 nan 0.000 0.507 298 V N 0.727 120.804 119.914 0.272 0.000 2.515 298 V HA -0.270 3.863 4.120 0.022 0.000 0.250 298 V C 2.305 178.494 176.094 0.159 0.000 1.058 298 V CA 2.118 64.578 62.300 0.268 0.000 1.064 298 V CB -0.831 31.194 31.823 0.338 0.000 0.675 298 V HN 0.628 nan 8.190 nan 0.000 0.461 299 Y N 0.464 120.577 120.300 -0.312 0.000 2.128 299 Y HA -0.263 4.300 4.550 0.022 0.000 0.284 299 Y C 2.186 177.588 175.900 -0.830 0.000 1.154 299 Y CA 1.962 59.478 58.100 -0.972 0.000 1.149 299 Y CB -0.418 37.104 38.460 -1.564 0.000 0.976 299 Y HN 0.265 nan 8.280 nan 0.000 0.505 300 F N -1.337 118.384 119.950 -0.382 0.000 2.171 300 F HA -0.218 4.322 4.527 0.021 0.000 0.300 300 F C 2.171 177.862 175.800 -0.182 0.000 1.090 300 F CA 1.937 59.721 58.000 -0.360 0.000 1.293 300 F CB -0.765 37.891 39.000 -0.573 0.000 1.013 300 F HN 0.133 nan 8.300 nan 0.000 0.486 301 H N -1.317 117.844 119.070 0.151 0.000 2.482 301 H HA 0.007 4.578 4.556 0.025 0.000 0.286 301 H C 2.240 177.738 175.328 0.284 0.000 1.017 301 H CA 1.254 57.459 56.048 0.261 0.000 1.322 301 H CB -0.103 29.794 29.762 0.226 0.000 1.426 301 H HN 0.187 nan 8.280 nan 0.000 0.546 302 S N -1.047 114.785 115.700 0.220 0.000 2.503 302 S HA 0.156 4.639 4.470 0.022 0.000 0.215 302 S C 1.415 176.033 174.600 0.031 0.000 1.003 302 S CA 0.009 58.356 58.200 0.245 0.000 0.910 302 S CB 0.336 63.690 63.200 0.257 0.000 0.790 302 S HN 0.239 nan 8.310 nan 0.000 0.514 303 L N -1.266 119.781 121.223 -0.292 0.000 2.919 303 L HA 0.387 4.741 4.340 0.022 0.000 0.169 303 L C 1.892 178.612 176.870 -0.250 0.000 1.228 303 L CA 0.110 54.682 54.840 -0.447 0.000 0.862 303 L CB -0.687 40.732 42.059 -1.066 0.000 1.313 303 L HN 0.106 nan 8.230 nan 0.000 0.526 304 F N 0.416 120.189 119.950 -0.296 0.000 2.043 304 F HA -0.336 4.206 4.527 0.026 0.000 0.297 304 F C 2.442 178.258 175.800 0.027 0.000 1.121 304 F CA 1.621 59.548 58.000 -0.122 0.000 1.199 304 F CB -1.258 37.499 39.000 -0.405 0.000 0.968 304 F HN 0.292 nan 8.300 nan 0.000 0.478 305 W N 2.241 123.560 121.300 0.032 0.000 2.315 305 W HA -0.229 4.440 4.660 0.015 0.000 0.323 305 W C -0.799 175.662 176.519 -0.095 0.000 1.233 305 W CA 1.580 58.914 57.345 -0.018 0.000 1.267 305 W CB -1.519 27.933 29.460 -0.014 0.000 1.160 305 W HN 0.023 nan 8.180 nan 0.000 0.474 306 P HA -0.165 nan 4.420 nan 0.000 0.215 306 P C 1.579 178.580 177.300 -0.499 0.000 1.153 306 P CA 3.078 65.814 63.100 -0.606 0.000 0.853 306 P CB -0.529 30.679 31.700 -0.821 0.000 0.788 307 A N -0.830 121.760 122.820 -0.383 0.000 1.877 307 A HA -0.215 4.119 4.320 0.022 0.000 0.216 307 A C 2.189 179.405 177.584 -0.614 0.000 1.186 307 A CA 2.047 53.700 52.037 -0.640 0.000 0.620 307 A CB -1.531 17.198 19.000 -0.451 0.000 0.822 307 A HN 0.097 nan 8.150 nan 0.000 0.443 308 M N -0.680 118.698 119.600 -0.369 0.000 2.108 308 M HA -0.140 4.354 4.480 0.022 0.000 0.261 308 M C 2.119 178.271 176.300 -0.247 0.000 1.066 308 M CA 1.459 56.516 55.300 -0.404 0.000 1.107 308 M CB -0.534 31.906 32.600 -0.266 0.000 1.356 308 M HN 0.372 nan 8.290 nan 0.000 0.406 309 L N -0.532 120.483 121.223 -0.347 0.000 2.027 309 L HA -0.195 4.158 4.340 0.022 0.000 0.206 309 L C 2.533 179.362 176.870 -0.069 0.000 1.074 309 L CA 1.162 55.870 54.840 -0.220 0.000 0.745 309 L CB -0.606 41.178 42.059 -0.458 0.000 0.898 309 L HN 0.240 nan 8.230 nan 0.000 0.433 310 E N 0.751 120.854 120.200 -0.162 0.000 2.038 310 E HA -0.201 4.162 4.350 0.022 0.000 0.195 310 E C 2.076 178.748 176.600 0.121 0.000 1.000 310 E CA 1.690 58.077 56.400 -0.022 0.000 0.803 310 E CB -0.547 29.166 29.700 0.022 0.000 0.750 310 E HN 0.325 nan 8.360 nan 0.000 0.448 311 G N -0.946 107.937 108.800 0.137 0.000 2.559 311 G HA2 -0.176 3.798 3.960 0.022 0.000 0.216 311 G HA3 -0.176 3.798 3.960 0.022 0.000 0.216 311 G C 1.201 176.294 174.900 0.322 0.000 1.126 311 G CA 1.014 46.293 45.100 0.298 0.000 0.778 311 G HN 0.370 nan 8.290 nan 0.000 0.543 312 S N -0.911 114.903 115.700 0.190 0.000 2.602 312 S HA 0.197 4.681 4.470 0.022 0.000 0.240 312 S C 0.743 175.306 174.600 -0.062 0.000 0.992 312 S CA 0.038 58.336 58.200 0.162 0.000 0.971 312 S CB -0.241 63.135 63.200 0.294 0.000 0.855 312 S HN 0.389 nan 8.310 nan 0.000 0.481 313 N N 0.212 118.884 118.700 -0.046 0.000 2.754 313 N HA -0.150 4.603 4.740 0.022 0.000 0.248 313 N C -1.361 173.947 175.510 -0.336 0.000 1.093 313 N CA 0.445 53.392 53.050 -0.172 0.000 0.699 313 N CB -1.181 37.180 38.487 -0.211 0.000 1.016 313 N HN 0.553 nan 8.380 nan 0.000 0.552 314 F N 0.342 120.307 119.950 0.026 0.000 2.579 314 F HA 0.497 5.027 4.527 0.005 0.000 0.324 314 F C 0.947 176.729 175.800 -0.030 0.000 1.058 314 F CA -1.141 56.883 58.000 0.041 0.000 0.944 314 F CB 0.883 39.923 39.000 0.068 0.000 1.245 314 F HN -0.010 nan 8.300 nan 0.000 0.477 315 R N 1.123 121.744 120.500 0.202 0.000 2.679 315 R HA 0.401 4.754 4.340 0.022 0.000 0.269 315 R C -1.205 175.025 176.300 -0.116 0.000 1.076 315 R CA -0.531 55.563 56.100 -0.009 0.000 1.160 315 R CB 0.213 30.462 30.300 -0.084 0.000 1.054 315 R HN 0.505 nan 8.270 nan 0.000 0.507 316 K N 1.389 121.657 120.400 -0.219 0.000 2.132 316 K HA 0.406 4.740 4.320 0.022 0.000 0.241 316 K C -2.329 174.131 176.600 -0.234 0.000 1.000 316 K CA -2.138 53.931 56.287 -0.363 0.000 0.911 316 K CB 0.903 33.027 32.500 -0.626 0.000 1.093 316 K HN 0.447 nan 8.250 nan 0.000 0.460 317 P HA 0.034 nan 4.420 nan 0.000 0.268 317 P C -0.169 177.143 177.300 0.021 0.000 1.205 317 P CA 0.264 63.306 63.100 -0.097 0.000 0.771 317 P CB 0.772 32.540 31.700 0.113 0.000 0.858 318 S N 0.876 116.409 115.700 -0.278 0.000 2.387 318 S HA -0.032 4.451 4.470 0.022 0.000 0.226 318 S C 0.815 175.315 174.600 -0.167 0.000 1.026 318 S CA 1.209 59.257 58.200 -0.254 0.000 0.972 318 S CB -0.385 62.465 63.200 -0.583 0.000 0.814 318 S HN 0.568 nan 8.310 nan 0.000 0.477 319 N N -0.788 117.762 118.700 -0.250 0.000 3.127 319 N HA 0.367 5.120 4.740 0.022 0.000 0.239 319 N C -2.166 173.072 175.510 -0.454 0.000 1.407 319 N CA -0.421 52.457 53.050 -0.288 0.000 0.891 319 N CB 1.037 39.358 38.487 -0.277 0.000 1.447 319 N HN -0.011 nan 8.380 nan 0.000 0.507 320 L N 1.778 122.761 121.223 -0.400 0.000 2.333 320 L HA 0.559 4.912 4.340 0.022 0.000 0.280 320 L C -0.739 175.901 176.870 -0.384 0.000 1.004 320 L CA -0.644 54.006 54.840 -0.316 0.000 0.820 320 L CB 1.394 43.444 42.059 -0.014 0.000 1.247 320 L HN 0.443 nan 8.230 nan 0.000 0.416 321 F N 3.107 122.833 119.950 -0.374 0.000 2.325 321 F HA 0.411 4.952 4.527 0.024 0.000 0.369 321 F C 0.054 175.683 175.800 -0.286 0.000 1.095 321 F CA -1.093 56.607 58.000 -0.500 0.000 1.082 321 F CB 1.669 40.012 39.000 -1.096 0.000 1.289 321 F HN 0.114 nan 8.300 nan 0.000 0.462 322 V N 3.794 123.689 119.914 -0.033 0.000 2.481 322 V HA 0.286 4.420 4.120 0.022 0.000 0.286 322 V C 0.151 176.179 176.094 -0.110 0.000 1.042 322 V CA -0.665 61.569 62.300 -0.109 0.000 0.928 322 V CB 1.024 32.776 31.823 -0.118 0.000 0.986 322 V HN 0.677 nan 8.190 nan 0.000 0.462 323 H N 2.196 121.246 119.070 -0.033 0.000 2.737 323 H HA 0.770 5.340 4.556 0.022 0.000 0.358 323 H C 0.085 175.338 175.328 -0.124 0.000 1.187 323 H CA -0.512 55.493 56.048 -0.071 0.000 1.221 323 H CB 2.089 31.831 29.762 -0.033 0.000 1.799 323 H HN 0.675 nan 8.280 nan 0.000 0.568 324 G N -0.395 108.400 108.800 -0.007 0.000 2.532 324 G HA2 0.333 4.306 3.960 0.022 0.000 0.291 324 G HA3 0.333 4.306 3.960 0.022 0.000 0.291 324 G C -1.011 173.910 174.900 0.036 0.000 1.349 324 G CA -0.872 44.125 45.100 -0.172 0.000 1.038 324 G HN 0.585 nan 8.290 nan 0.000 0.518 325 Y N -1.482 118.873 120.300 0.092 0.000 2.335 325 Y HA 0.400 4.963 4.550 0.022 0.000 0.323 325 Y C 0.537 176.456 175.900 0.032 0.000 1.224 325 Y CA -1.073 57.078 58.100 0.085 0.000 1.241 325 Y CB 1.776 40.277 38.460 0.069 0.000 1.235 325 Y HN 0.079 nan 8.280 nan 0.000 0.492 326 V N 2.163 122.193 119.914 0.193 0.000 2.465 326 V HA 0.247 4.381 4.120 0.022 0.000 0.279 326 V C 0.146 176.298 176.094 0.096 0.000 1.045 326 V CA -0.470 61.876 62.300 0.076 0.000 0.938 326 V CB 1.249 33.078 31.823 0.010 0.000 0.986 326 V HN 0.906 nan 8.190 nan 0.000 0.467 327 T N 1.981 116.593 114.554 0.098 0.000 2.932 327 T HA 0.801 5.165 4.350 0.022 0.000 0.289 327 T C -0.810 173.941 174.700 0.085 0.000 1.039 327 T CA -0.782 61.370 62.100 0.087 0.000 1.024 327 T CB 1.913 70.836 68.868 0.091 0.000 1.090 327 T HN 0.284 nan 8.240 nan 0.000 0.496 328 V N 2.681 122.636 119.914 0.068 0.000 2.487 328 V HA 0.436 4.569 4.120 0.022 0.000 0.298 328 V C -0.108 176.023 176.094 0.061 0.000 1.028 328 V CA -1.014 61.322 62.300 0.060 0.000 0.860 328 V CB 1.064 32.912 31.823 0.042 0.000 0.991 328 V HN 1.059 nan 8.190 nan 0.000 0.427 329 N N 3.703 122.442 118.700 0.065 0.000 2.725 329 N HA -0.219 4.535 4.740 0.022 0.000 0.249 329 N C 1.181 176.730 175.510 0.066 0.000 1.103 329 N CA 1.694 54.783 53.050 0.066 0.000 0.707 329 N CB -1.121 37.399 38.487 0.055 0.000 1.043 329 N HN 1.584 nan 8.380 nan 0.000 0.553 330 G N -2.712 106.132 108.800 0.075 0.000 2.205 330 G HA2 -0.058 3.915 3.960 0.022 0.000 0.261 330 G HA3 -0.058 3.915 3.960 0.022 0.000 0.261 330 G C 0.166 175.104 174.900 0.063 0.000 0.980 330 G CA 0.879 46.020 45.100 0.069 0.000 0.632 330 G HN 1.271 nan 8.290 nan 0.000 0.533 331 A N -0.586 122.271 122.820 0.061 0.000 2.435 331 A HA 0.823 5.157 4.320 0.022 0.000 0.296 331 A C 0.261 177.880 177.584 0.059 0.000 1.147 331 A CA 0.327 52.398 52.037 0.057 0.000 0.775 331 A CB 1.089 20.118 19.000 0.049 0.000 1.340 331 A HN 0.767 nan 8.150 nan 0.000 0.427 332 K N 0.901 121.334 120.400 0.054 0.000 2.440 332 K HA 0.178 4.512 4.320 0.022 0.000 0.270 332 K C -0.038 176.593 176.600 0.051 0.000 0.980 332 K CA 0.110 56.426 56.287 0.047 0.000 0.953 332 K CB 0.110 32.630 32.500 0.034 0.000 0.925 332 K HN 0.687 nan 8.250 nan 0.000 0.497 333 M N 2.126 121.760 119.600 0.056 0.000 2.250 333 M HA -0.068 4.425 4.480 0.022 0.000 0.337 333 M C 0.217 176.588 176.300 0.119 0.000 1.161 333 M CA 0.714 56.075 55.300 0.102 0.000 1.088 333 M CB 0.722 33.406 32.600 0.140 0.000 1.639 333 M HN 0.530 nan 8.290 nan 0.000 0.447 334 S N 2.278 118.050 115.700 0.120 0.000 2.659 334 S HA 0.313 4.797 4.470 0.022 0.000 0.312 334 S C 0.519 175.178 174.600 0.098 0.000 1.114 334 S CA -0.879 57.367 58.200 0.077 0.000 1.063 334 S CB 1.135 64.365 63.200 0.050 0.000 0.996 334 S HN 0.775 nan 8.310 nan 0.000 0.478 335 K N 2.155 122.581 120.400 0.042 0.000 2.057 335 K HA -0.090 4.243 4.320 0.022 0.000 0.207 335 K C 2.282 178.908 176.600 0.044 0.000 1.049 335 K CA 1.739 58.053 56.287 0.045 0.000 0.931 335 K CB -0.267 32.185 32.500 -0.079 0.000 0.714 335 K HN 0.790 nan 8.250 nan 0.000 0.440 336 S N 1.106 116.818 115.700 0.020 0.000 2.419 336 S HA -0.127 4.357 4.470 0.022 0.000 0.233 336 S C 1.828 176.448 174.600 0.033 0.000 1.016 336 S CA 0.855 59.068 58.200 0.021 0.000 0.974 336 S CB -0.179 63.027 63.200 0.010 0.000 0.786 336 S HN 0.257 nan 8.310 nan 0.000 0.492 337 R N 0.662 121.188 120.500 0.043 0.000 2.300 337 R HA 0.280 4.633 4.340 0.022 0.000 0.199 337 R C 1.421 177.754 176.300 0.055 0.000 0.920 337 R CA 0.389 56.516 56.100 0.045 0.000 1.046 337 R CB -0.180 30.147 30.300 0.045 0.000 0.984 337 R HN 0.580 nan 8.270 nan 0.000 0.493 338 G N 1.409 110.253 108.800 0.074 0.000 2.160 338 G HA2 -0.293 3.681 3.960 0.022 0.000 0.244 338 G HA3 -0.293 3.681 3.960 0.022 0.000 0.244 338 G C 0.659 175.614 174.900 0.091 0.000 1.022 338 G CA 0.799 45.950 45.100 0.084 0.000 0.741 338 G HN 0.451 nan 8.290 nan 0.000 0.508 339 T N -2.950 111.668 114.554 0.106 0.000 3.054 339 T HA 0.471 4.835 4.350 0.022 0.000 0.255 339 T C 0.576 175.342 174.700 0.109 0.000 1.035 339 T CA 0.063 62.218 62.100 0.091 0.000 0.941 339 T CB 0.204 69.115 68.868 0.072 0.000 1.026 339 T HN 0.784 nan 8.240 nan 0.000 0.533 340 F N 2.940 122.898 119.950 0.013 0.000 2.406 340 F HA 0.597 5.137 4.527 0.022 0.000 0.358 340 F C -0.678 175.151 175.800 0.047 0.000 1.161 340 F CA -2.260 55.735 58.000 -0.008 0.000 1.185 340 F CB -0.043 38.945 39.000 -0.020 0.000 1.421 340 F HN 0.059 nan 8.300 nan 0.000 0.576 341 I N 6.373 126.780 120.570 -0.271 0.000 2.321 341 I HA 0.260 4.443 4.170 0.022 0.000 0.291 341 I C -0.049 175.986 176.117 -0.136 0.000 0.998 341 I CA -0.803 60.441 61.300 -0.094 0.000 1.227 341 I CB 1.260 39.307 38.000 0.079 0.000 1.368 341 I HN 0.407 nan 8.210 nan 0.000 0.466 342 K N 3.806 124.199 120.400 -0.011 0.000 2.202 342 K HA 0.361 4.695 4.320 0.022 0.000 0.264 342 K C 1.010 177.708 176.600 0.163 0.000 1.010 342 K CA -0.210 56.108 56.287 0.052 0.000 0.940 342 K CB 1.264 33.830 32.500 0.110 0.000 0.983 342 K HN 0.747 nan 8.250 nan 0.000 0.475 343 A N 1.646 124.550 122.820 0.140 0.000 1.902 343 A HA -0.198 4.135 4.320 0.022 0.000 0.217 343 A C 2.154 179.973 177.584 0.391 0.000 1.181 343 A CA 2.170 54.375 52.037 0.279 0.000 0.623 343 A CB -0.783 18.289 19.000 0.121 0.000 0.818 343 A HN 0.837 nan 8.150 nan 0.000 0.443 344 S N -0.712 115.120 115.700 0.220 0.000 2.368 344 S HA -0.173 4.311 4.470 0.022 0.000 0.225 344 S C 1.859 176.571 174.600 0.186 0.000 1.030 344 S CA 2.012 60.313 58.200 0.169 0.000 0.999 344 S CB -1.297 61.961 63.200 0.096 0.000 0.844 344 S HN 0.498 nan 8.310 nan 0.000 0.459 345 T N 1.239 115.921 114.554 0.213 0.000 2.777 345 T HA -0.090 4.273 4.350 0.022 0.000 0.266 345 T C 1.350 176.246 174.700 0.327 0.000 1.040 345 T CA 1.153 63.392 62.100 0.231 0.000 1.141 345 T CB -0.589 68.412 68.868 0.223 0.000 0.868 345 T HN 0.633 nan 8.240 nan 0.000 0.444 346 W N 2.102 123.537 121.300 0.226 0.000 2.318 346 W HA -0.140 4.534 4.660 0.023 0.000 0.313 346 W C 1.516 178.180 176.519 0.242 0.000 1.221 346 W CA 1.077 58.593 57.345 0.287 0.000 1.266 346 W CB -0.665 28.995 29.460 0.333 0.000 1.150 346 W HN 0.257 nan 8.180 nan 0.000 0.496 347 L N 0.713 122.121 121.223 0.309 0.000 2.362 347 L HA -0.206 4.148 4.340 0.022 0.000 0.219 347 L C 1.883 178.702 176.870 -0.085 0.000 1.134 347 L CA 1.277 56.158 54.840 0.069 0.000 0.807 347 L CB -0.942 41.132 42.059 0.026 0.000 0.927 347 L HN 0.065 nan 8.230 nan 0.000 0.447 348 N N -1.514 117.115 118.700 -0.118 0.000 2.396 348 N HA -0.113 4.641 4.740 0.022 0.000 0.180 348 N C 1.562 176.735 175.510 -0.561 0.000 1.028 348 N CA 0.507 53.368 53.050 -0.314 0.000 0.893 348 N CB 0.151 38.416 38.487 -0.371 0.000 0.967 348 N HN 0.439 nan 8.380 nan 0.000 0.440 349 H N -1.469 117.378 119.070 -0.372 0.000 2.481 349 H HA 0.199 4.768 4.556 0.022 0.000 0.291 349 H C -0.040 174.679 175.328 -1.016 0.000 1.009 349 H CA 0.504 56.133 56.048 -0.698 0.000 1.282 349 H CB 0.628 29.901 29.762 -0.814 0.000 1.457 349 H HN 0.010 nan 8.280 nan 0.000 0.525 350 F N 1.382 121.092 119.950 -0.399 0.000 2.631 350 F HA 0.208 4.748 4.527 0.022 0.000 0.328 350 F C 0.230 175.958 175.800 -0.121 0.000 1.067 350 F CA -1.316 56.499 58.000 -0.309 0.000 0.969 350 F CB 1.224 39.896 39.000 -0.547 0.000 1.332 350 F HN -0.029 nan 8.300 nan 0.000 0.490 351 D N 0.491 121.058 120.400 0.278 0.000 2.451 351 D HA 0.391 5.044 4.640 0.022 0.000 0.259 351 D C 0.652 177.162 176.300 0.350 0.000 1.201 351 D CA -0.349 53.769 54.000 0.197 0.000 1.028 351 D CB 0.719 41.596 40.800 0.127 0.000 1.095 351 D HN 0.538 nan 8.370 nan 0.000 0.539 352 A N -0.106 122.792 122.820 0.131 0.000 1.930 352 A HA -0.118 4.215 4.320 0.022 0.000 0.215 352 A C 1.656 179.441 177.584 0.335 0.000 1.176 352 A CA 1.172 53.254 52.037 0.075 0.000 0.632 352 A CB -0.620 18.284 19.000 -0.161 0.000 0.819 352 A HN 0.544 nan 8.150 nan 0.000 0.445 353 D N 0.569 121.161 120.400 0.319 0.000 2.158 353 D HA -0.168 4.486 4.640 0.022 0.000 0.197 353 D C 2.482 179.040 176.300 0.430 0.000 0.995 353 D CA 1.874 56.085 54.000 0.353 0.000 0.846 353 D CB -0.299 40.725 40.800 0.373 0.000 0.941 353 D HN 0.578 nan 8.370 nan 0.000 0.456 354 S N 0.270 116.300 115.700 0.549 0.000 2.356 354 S HA -0.174 4.309 4.470 0.022 0.000 0.223 354 S C 2.031 177.037 174.600 0.677 0.000 1.032 354 S CA 0.793 59.366 58.200 0.622 0.000 1.005 354 S CB -0.653 63.004 63.200 0.761 0.000 0.867 354 S HN 0.226 nan 8.310 nan 0.000 0.449 355 L N 1.768 123.307 121.223 0.527 0.000 2.109 355 L HA 0.155 4.509 4.340 0.022 0.000 0.207 355 L C 2.649 179.518 176.870 -0.001 0.000 1.086 355 L CA 1.400 56.231 54.840 -0.015 0.000 0.760 355 L CB -0.592 41.095 42.059 -0.619 0.000 0.910 355 L HN 0.193 nan 8.230 nan 0.000 0.437 356 R N -1.780 118.845 120.500 0.209 0.000 2.083 356 R HA -0.243 4.111 4.340 0.022 0.000 0.237 356 R C 2.267 178.711 176.300 0.240 0.000 1.137 356 R CA 2.016 58.253 56.100 0.228 0.000 0.951 356 R CB -0.863 29.589 30.300 0.253 0.000 0.851 356 R HN 0.407 nan 8.270 nan 0.000 0.434 357 Y N 0.325 120.741 120.300 0.194 0.000 2.114 357 Y HA -0.315 4.248 4.550 0.022 0.000 0.284 357 Y C 2.181 178.204 175.900 0.206 0.000 1.143 357 Y CA 1.478 59.680 58.100 0.170 0.000 1.135 357 Y CB -0.670 37.867 38.460 0.128 0.000 0.980 357 Y HN 0.052 nan 8.280 nan 0.000 0.499 358 Y N -0.485 119.854 120.300 0.066 0.000 2.128 358 Y HA -0.357 4.207 4.550 0.022 0.000 0.284 358 Y C 2.321 178.263 175.900 0.070 0.000 1.154 358 Y CA 2.221 60.344 58.100 0.039 0.000 1.149 358 Y CB -0.924 37.692 38.460 0.261 0.000 0.976 358 Y HN 0.286 nan 8.280 nan 0.000 0.505 359 Y N -1.085 119.295 120.300 0.134 0.000 2.181 359 Y HA -0.294 4.270 4.550 0.023 0.000 0.288 359 Y C 2.542 178.445 175.900 0.006 0.000 1.146 359 Y CA 1.050 59.185 58.100 0.058 0.000 1.164 359 Y CB -0.426 38.075 38.460 0.069 0.000 0.982 359 Y HN 0.073 nan 8.280 nan 0.000 0.515 360 T N -0.028 114.639 114.554 0.189 0.000 2.788 360 T HA -0.204 4.160 4.350 0.022 0.000 0.268 360 T C 2.016 176.754 174.700 0.063 0.000 1.044 360 T CA 1.084 63.305 62.100 0.202 0.000 1.139 360 T CB -0.428 68.505 68.868 0.108 0.000 0.867 360 T HN 0.445 nan 8.240 nan 0.000 0.454 361 A N 1.202 123.886 122.820 -0.227 0.000 2.070 361 A HA -0.045 4.288 4.320 0.022 0.000 0.220 361 A C 2.155 179.632 177.584 -0.178 0.000 1.159 361 A CA 1.216 53.079 52.037 -0.291 0.000 0.656 361 A CB -0.233 18.436 19.000 -0.553 0.000 0.800 361 A HN 0.423 nan 8.150 nan 0.000 0.453 362 K N -1.193 119.118 120.400 -0.148 0.000 2.360 362 K HA 0.322 4.655 4.320 0.022 0.000 0.196 362 K C -0.130 176.447 176.600 -0.039 0.000 1.049 362 K CA -0.272 55.953 56.287 -0.103 0.000 1.049 362 K CB 0.189 32.614 32.500 -0.124 0.000 0.881 362 K HN 0.364 nan 8.250 nan 0.000 0.542 363 L N 1.623 122.856 121.223 0.016 0.000 2.452 363 L HA 0.053 4.406 4.340 0.022 0.000 0.267 363 L C 0.612 177.439 176.870 -0.071 0.000 1.188 363 L CA -0.003 54.820 54.840 -0.028 0.000 0.821 363 L CB 1.027 43.084 42.059 -0.004 0.000 1.102 363 L HN 0.128 nan 8.230 nan 0.000 0.470 364 S N -1.242 114.364 115.700 -0.157 0.000 2.776 364 S HA 0.258 4.742 4.470 0.022 0.000 0.292 364 S C 0.325 174.784 174.600 -0.236 0.000 1.187 364 S CA -0.044 58.055 58.200 -0.169 0.000 0.834 364 S CB 1.280 64.411 63.200 -0.114 0.000 1.199 364 S HN 0.554 nan 8.310 nan 0.000 0.514 365 S N -0.428 115.146 115.700 -0.209 0.000 2.603 365 S HA 0.239 4.722 4.470 0.022 0.000 0.220 365 S C 0.622 175.118 174.600 -0.173 0.000 0.967 365 S CA -0.446 57.617 58.200 -0.229 0.000 0.920 365 S CB -0.538 62.540 63.200 -0.204 0.000 0.773 365 S HN 0.633 nan 8.310 nan 0.000 0.529 366 R N 0.793 121.209 120.500 -0.141 0.000 2.553 366 R HA 0.502 4.856 4.340 0.022 0.000 0.263 366 R C 1.133 177.367 176.300 -0.110 0.000 1.066 366 R CA -0.304 55.727 56.100 -0.116 0.000 1.135 366 R CB 0.500 30.741 30.300 -0.099 0.000 1.148 366 R HN 0.401 nan 8.270 nan 0.000 0.558 367 I N -2.042 118.463 120.570 -0.109 0.000 3.806 367 I HA 0.189 4.372 4.170 0.022 0.000 0.321 367 I C -0.663 175.380 176.117 -0.123 0.000 1.315 367 I CA -0.355 60.871 61.300 -0.123 0.000 1.148 367 I CB -0.145 37.767 38.000 -0.146 0.000 1.028 367 I HN 0.191 nan 8.210 nan 0.000 0.415 368 D N 2.635 122.979 120.400 -0.094 0.000 2.400 368 D HA 0.079 4.733 4.640 0.022 0.000 0.238 368 D C -0.079 176.185 176.300 -0.061 0.000 1.157 368 D CA 0.332 54.287 54.000 -0.075 0.000 0.889 368 D CB 0.628 41.394 40.800 -0.057 0.000 1.199 368 D HN 0.189 nan 8.370 nan 0.000 0.436 369 D N 0.378 120.755 120.400 -0.039 0.000 2.399 369 D HA 0.139 4.792 4.640 0.022 0.000 0.241 369 D C 0.129 176.437 176.300 0.012 0.000 1.133 369 D CA 0.030 54.031 54.000 0.002 0.000 0.890 369 D CB 0.689 41.515 40.800 0.044 0.000 1.201 369 D HN 0.112 nan 8.370 nan 0.000 0.432 370 I N 1.838 122.420 120.570 0.021 0.000 2.362 370 I HA 0.147 4.330 4.170 0.022 0.000 0.289 370 I C 0.026 176.196 176.117 0.088 0.000 0.994 370 I CA -0.650 60.663 61.300 0.022 0.000 1.158 370 I CB 1.209 39.169 38.000 -0.066 0.000 1.315 370 I HN 0.210 nan 8.210 nan 0.000 0.451 371 D N 5.893 126.372 120.400 0.132 0.000 2.232 371 D HA 0.304 4.957 4.640 0.022 0.000 0.242 371 D C -0.650 175.833 176.300 0.305 0.000 1.093 371 D CA -0.383 53.723 54.000 0.176 0.000 0.845 371 D CB 1.223 42.108 40.800 0.141 0.000 1.124 371 D HN 0.295 nan 8.370 nan 0.000 0.467 372 L N 5.312 126.685 121.223 0.250 0.000 2.352 372 L HA 0.340 4.693 4.340 0.022 0.000 0.272 372 L C -0.587 176.319 176.870 0.061 0.000 1.109 372 L CA -0.362 54.586 54.840 0.181 0.000 0.952 372 L CB -0.048 42.042 42.059 0.051 0.000 1.314 372 L HN 0.347 nan 8.230 nan 0.000 0.427 373 N N 4.503 123.281 118.700 0.129 0.000 2.401 373 N HA 0.073 4.827 4.740 0.022 0.000 0.255 373 N C 1.048 176.575 175.510 0.028 0.000 1.110 373 N CA -0.090 53.022 53.050 0.103 0.000 0.949 373 N CB 0.837 39.430 38.487 0.176 0.000 1.110 373 N HN 0.750 nan 8.380 nan 0.000 0.490 374 L N 2.478 123.710 121.223 0.015 0.000 2.043 374 L HA -0.190 4.163 4.340 0.022 0.000 0.212 374 L C 2.179 179.114 176.870 0.109 0.000 1.075 374 L CA 1.182 56.039 54.840 0.029 0.000 0.752 374 L CB -0.217 41.860 42.059 0.030 0.000 0.891 374 L HN 0.565 nan 8.230 nan 0.000 0.432 375 E N 0.059 120.318 120.200 0.097 0.000 2.031 375 E HA -0.272 4.092 4.350 0.022 0.000 0.193 375 E C 1.770 178.443 176.600 0.121 0.000 0.994 375 E CA 1.733 58.194 56.400 0.102 0.000 0.800 375 E CB -0.270 29.481 29.700 0.086 0.000 0.752 375 E HN 0.470 nan 8.360 nan 0.000 0.447 376 D N -0.076 120.414 120.400 0.150 0.000 2.182 376 D HA -0.176 4.478 4.640 0.022 0.000 0.201 376 D C 1.828 178.284 176.300 0.260 0.000 0.986 376 D CA 0.603 54.732 54.000 0.214 0.000 0.847 376 D CB -0.220 40.758 40.800 0.297 0.000 0.942 376 D HN 0.062 nan 8.370 nan 0.000 0.467 377 F N 0.596 120.514 119.950 -0.053 0.000 2.065 377 F HA -0.228 4.313 4.527 0.023 0.000 0.298 377 F C 2.109 177.911 175.800 0.002 0.000 1.112 377 F CA 1.432 59.295 58.000 -0.229 0.000 1.212 377 F CB -0.723 37.984 39.000 -0.489 0.000 0.975 377 F HN -0.085 nan 8.300 nan 0.000 0.476 378 V N 0.650 120.456 119.914 -0.180 0.000 2.343 378 V HA -0.340 3.794 4.120 0.022 0.000 0.247 378 V C 2.379 178.406 176.094 -0.112 0.000 1.051 378 V CA 2.355 64.523 62.300 -0.220 0.000 1.036 378 V CB -0.936 30.885 31.823 -0.002 0.000 0.654 378 V HN 0.442 nan 8.190 nan 0.000 0.451 379 Q N -0.737 119.059 119.800 -0.007 0.000 2.050 379 Q HA -0.186 4.168 4.340 0.022 0.000 0.202 379 Q C 2.604 178.628 176.000 0.040 0.000 0.980 379 Q CA 1.287 57.108 55.803 0.030 0.000 0.840 379 Q CB -0.245 28.533 28.738 0.066 0.000 0.898 379 Q HN 0.418 nan 8.270 nan 0.000 0.424 380 R N 0.195 120.752 120.500 0.094 0.000 2.073 380 R HA -0.096 4.257 4.340 0.022 0.000 0.234 380 R C 2.272 178.636 176.300 0.106 0.000 1.134 380 R CA 0.991 57.188 56.100 0.162 0.000 0.952 380 R CB -0.786 29.709 30.300 0.326 0.000 0.850 380 R HN 0.176 nan 8.270 nan 0.000 0.433 381 V N 2.220 122.124 119.914 -0.016 0.000 2.295 381 V HA -0.261 3.872 4.120 0.022 0.000 0.246 381 V C 1.983 177.993 176.094 -0.139 0.000 1.049 381 V CA 1.887 64.112 62.300 -0.125 0.000 1.024 381 V CB -0.522 31.125 31.823 -0.293 0.000 0.648 381 V HN 0.319 nan 8.190 nan 0.000 0.447 382 N N 0.488 119.140 118.700 -0.080 0.000 2.142 382 N HA -0.092 4.661 4.740 0.022 0.000 0.186 382 N C 1.862 177.350 175.510 -0.037 0.000 1.023 382 N CA 1.655 54.683 53.050 -0.037 0.000 0.852 382 N CB -0.490 37.993 38.487 -0.006 0.000 0.998 382 N HN 0.497 nan 8.380 nan 0.000 0.424 383 A N 1.169 123.977 122.820 -0.019 0.000 1.873 383 A HA -0.110 4.223 4.320 0.022 0.000 0.215 383 A C 1.757 179.329 177.584 -0.020 0.000 1.186 383 A CA 1.522 53.558 52.037 -0.002 0.000 0.616 383 A CB -0.248 18.768 19.000 0.027 0.000 0.823 383 A HN 0.115 nan 8.150 nan 0.000 0.442 384 D N -0.221 120.152 120.400 -0.045 0.000 2.154 384 D HA -0.015 4.639 4.640 0.022 0.000 0.211 384 D C 2.006 178.174 176.300 -0.221 0.000 0.977 384 D CA 0.798 54.742 54.000 -0.092 0.000 0.869 384 D CB -0.330 40.450 40.800 -0.034 0.000 1.022 384 D HN 0.254 nan 8.370 nan 0.000 0.461 385 I N 1.014 121.341 120.570 -0.405 0.000 2.133 385 I HA -0.153 4.031 4.170 0.022 0.000 0.238 385 I C 2.529 178.490 176.117 -0.261 0.000 1.074 385 I CA 0.819 61.839 61.300 -0.466 0.000 1.342 385 I CB -1.144 36.380 38.000 -0.793 0.000 1.053 385 I HN -0.102 nan 8.210 nan 0.000 0.404 386 V N 1.270 121.069 119.914 -0.190 0.000 2.283 386 V HA -0.192 3.941 4.120 0.022 0.000 0.243 386 V C 2.001 178.083 176.094 -0.020 0.000 1.039 386 V CA 1.902 64.174 62.300 -0.046 0.000 1.016 386 V CB -0.923 30.917 31.823 0.029 0.000 0.650 386 V HN 0.433 nan 8.190 nan 0.000 0.449 387 N N -0.649 118.037 118.700 -0.024 0.000 2.409 387 N HA -0.060 4.693 4.740 0.022 0.000 0.179 387 N C 1.678 177.195 175.510 0.011 0.000 1.032 387 N CA 0.695 53.743 53.050 -0.003 0.000 0.898 387 N CB 0.119 38.606 38.487 -0.000 0.000 0.971 387 N HN 0.497 nan 8.380 nan 0.000 0.441 388 K N 0.027 120.430 120.400 0.004 0.000 2.266 388 K HA 0.132 4.466 4.320 0.022 0.000 0.209 388 K C 1.901 178.543 176.600 0.069 0.000 1.065 388 K CA 0.280 56.590 56.287 0.038 0.000 0.946 388 K CB 0.108 32.628 32.500 0.032 0.000 1.069 388 K HN -0.116 nan 8.250 nan 0.000 0.472 389 V N 1.395 121.339 119.914 0.048 0.000 2.256 389 V HA -0.171 3.963 4.120 0.022 0.000 0.240 389 V C 2.264 178.481 176.094 0.205 0.000 1.036 389 V CA 1.366 63.745 62.300 0.131 0.000 1.008 389 V CB -0.305 31.554 31.823 0.061 0.000 0.648 389 V HN 0.036 nan 8.190 nan 0.000 0.453 390 V N 1.259 121.238 119.914 0.108 0.000 2.392 390 V HA -0.294 3.839 4.120 0.022 0.000 0.249 390 V C 2.395 178.458 176.094 -0.053 0.000 1.059 390 V CA 2.306 64.633 62.300 0.044 0.000 1.051 390 V CB -1.057 30.788 31.823 0.036 0.000 0.658 390 V HN 0.687 nan 8.190 nan 0.000 0.455 391 N N 0.172 118.872 118.700 0.001 0.000 2.149 391 N HA -0.200 4.554 4.740 0.022 0.000 0.188 391 N C 1.908 177.412 175.510 -0.009 0.000 1.019 391 N CA 1.444 54.493 53.050 -0.002 0.000 0.857 391 N CB -0.075 38.424 38.487 0.020 0.000 0.997 391 N HN 0.401 nan 8.380 nan 0.000 0.426 392 L N 1.249 122.489 121.223 0.028 0.000 2.127 392 L HA -0.083 4.271 4.340 0.022 0.000 0.211 392 L C 2.295 179.116 176.870 -0.082 0.000 1.089 392 L CA 1.752 56.627 54.840 0.058 0.000 0.757 392 L CB -0.702 41.473 42.059 0.193 0.000 0.899 392 L HN 0.202 nan 8.230 nan 0.000 0.434 393 A N -1.497 121.091 122.820 -0.386 0.000 1.878 393 A HA -0.096 4.237 4.320 0.022 0.000 0.213 393 A C 2.408 179.827 177.584 -0.275 0.000 1.192 393 A CA 1.343 52.985 52.037 -0.658 0.000 0.619 393 A CB -0.914 17.077 19.000 -1.682 0.000 0.837 393 A HN 0.557 nan 8.150 nan 0.000 0.446 394 S N 1.152 116.781 115.700 -0.119 0.000 2.382 394 S HA -0.236 4.247 4.470 0.022 0.000 0.228 394 S C 1.960 176.541 174.600 -0.031 0.000 1.027 394 S CA 1.271 59.541 58.200 0.116 0.000 0.991 394 S CB -0.606 62.664 63.200 0.116 0.000 0.823 394 S HN 0.756 nan 8.310 nan 0.000 0.469 395 R N 1.328 121.805 120.500 -0.039 0.000 2.280 395 R HA 0.158 4.512 4.340 0.022 0.000 0.207 395 R C 1.179 177.443 176.300 -0.060 0.000 1.043 395 R CA 1.184 57.255 56.100 -0.049 0.000 1.006 395 R CB -0.425 29.892 30.300 0.029 0.000 0.885 395 R HN 0.366 nan 8.270 nan 0.000 0.467 396 N N 0.633 119.330 118.700 -0.006 0.000 2.460 396 N HA 0.106 4.860 4.740 0.022 0.000 0.193 396 N C 1.527 177.090 175.510 0.089 0.000 1.080 396 N CA 0.811 53.900 53.050 0.065 0.000 0.869 396 N CB 0.408 38.970 38.487 0.125 0.000 1.201 396 N HN 0.250 nan 8.380 nan 0.000 0.457 397 A N 1.140 124.021 122.820 0.101 0.000 1.978 397 A HA -0.005 4.329 4.320 0.022 0.000 0.220 397 A C 2.233 179.875 177.584 0.095 0.000 1.170 397 A CA 1.982 54.137 52.037 0.197 0.000 0.636 397 A CB -1.082 18.085 19.000 0.278 0.000 0.810 397 A HN 0.314 nan 8.150 nan 0.000 0.448 398 G N -0.825 107.933 108.800 -0.070 0.000 2.480 398 G HA2 -0.218 3.755 3.960 0.022 0.000 0.216 398 G HA3 -0.218 3.755 3.960 0.022 0.000 0.216 398 G C 1.460 176.407 174.900 0.078 0.000 1.200 398 G CA 1.072 46.108 45.100 -0.107 0.000 0.782 398 G HN 0.526 nan 8.290 nan 0.000 0.554 399 F N 0.350 120.378 119.950 0.131 0.000 2.161 399 F HA -0.095 4.445 4.527 0.023 0.000 0.300 399 F C 2.662 178.643 175.800 0.301 0.000 1.089 399 F CA 0.057 58.173 58.000 0.194 0.000 1.282 399 F CB -0.066 39.048 39.000 0.190 0.000 1.010 399 F HN 0.053 nan 8.300 nan 0.000 0.485 400 I N 0.232 121.053 120.570 0.418 0.000 2.202 400 I HA -0.254 3.930 4.170 0.022 0.000 0.242 400 I C 2.015 178.330 176.117 0.330 0.000 1.091 400 I CA 1.344 62.863 61.300 0.365 0.000 1.368 400 I CB -1.216 36.926 38.000 0.238 0.000 1.058 400 I HN 0.193 nan 8.210 nan 0.000 0.410 401 N N 0.960 119.805 118.700 0.242 0.000 2.171 401 N HA -0.132 4.622 4.740 0.022 0.000 0.184 401 N C 1.750 177.343 175.510 0.138 0.000 1.021 401 N CA 1.020 54.174 53.050 0.174 0.000 0.854 401 N CB -0.031 38.532 38.487 0.127 0.000 0.994 401 N HN 0.339 nan 8.380 nan 0.000 0.426 402 K N 0.958 121.443 120.400 0.143 0.000 2.044 402 K HA 0.083 4.416 4.320 0.022 0.000 0.204 402 K C 1.920 178.552 176.600 0.053 0.000 1.049 402 K CA 0.672 57.017 56.287 0.096 0.000 0.945 402 K CB -0.036 32.531 32.500 0.110 0.000 0.724 402 K HN 0.126 nan 8.250 nan 0.000 0.440 403 R N -0.357 120.192 120.500 0.082 0.000 2.210 403 R HA 0.104 4.458 4.340 0.022 0.000 0.203 403 R C 0.931 176.875 176.300 -0.594 0.000 1.010 403 R CA 0.580 56.541 56.100 -0.231 0.000 1.008 403 R CB 0.185 30.344 30.300 -0.235 0.000 0.923 403 R HN 0.154 nan 8.270 nan 0.000 0.469 404 F N 0.476 120.466 119.950 0.066 0.000 2.791 404 F HA 0.261 4.801 4.527 0.023 0.000 0.316 404 F C -0.101 175.725 175.800 0.044 0.000 1.134 404 F CA -0.932 57.097 58.000 0.049 0.000 1.222 404 F CB 0.330 39.363 39.000 0.054 0.000 1.034 404 F HN -0.136 nan 8.300 nan 0.000 0.516 405 D N 0.872 121.353 120.400 0.134 0.000 2.751 405 D HA -0.216 4.438 4.640 0.022 0.000 0.233 405 D C 1.649 178.018 176.300 0.116 0.000 1.149 405 D CA 1.380 55.439 54.000 0.097 0.000 0.682 405 D CB -1.077 39.758 40.800 0.059 0.000 1.068 405 D HN 0.715 nan 8.370 nan 0.000 0.429 406 G N -1.710 107.186 108.800 0.161 0.000 2.189 406 G HA2 -0.357 3.616 3.960 0.022 0.000 0.267 406 G HA3 -0.357 3.616 3.960 0.022 0.000 0.267 406 G C 0.445 175.414 174.900 0.115 0.000 0.975 406 G CA 0.404 45.591 45.100 0.145 0.000 0.644 406 G HN 0.563 nan 8.290 nan 0.000 0.537 407 V N 2.158 122.150 119.914 0.130 0.000 2.432 407 V HA 0.520 4.653 4.120 0.022 0.000 0.275 407 V C 1.161 177.295 176.094 0.067 0.000 1.043 407 V CA -0.581 61.772 62.300 0.089 0.000 0.925 407 V CB 1.392 33.268 31.823 0.088 0.000 0.985 407 V HN 0.337 nan 8.190 nan 0.000 0.466 408 L N 3.787 125.035 121.223 0.040 0.000 2.453 408 L HA 0.550 4.903 4.340 0.022 0.000 0.261 408 L C 1.073 177.916 176.870 -0.046 0.000 1.179 408 L CA -0.264 54.569 54.840 -0.012 0.000 0.813 408 L CB 0.531 42.592 42.059 0.003 0.000 1.110 408 L HN 0.762 nan 8.230 nan 0.000 0.466 409 A N 0.907 123.668 122.820 -0.098 0.000 2.475 409 A HA 0.131 4.465 4.320 0.022 0.000 0.239 409 A C 1.075 178.618 177.584 -0.068 0.000 1.087 409 A CA 0.385 52.363 52.037 -0.098 0.000 0.779 409 A CB 0.121 19.049 19.000 -0.121 0.000 1.036 409 A HN 0.874 nan 8.150 nan 0.000 0.506 410 S N -0.754 114.913 115.700 -0.056 0.000 2.548 410 S HA 0.258 4.742 4.470 0.022 0.000 0.215 410 S C 0.098 174.659 174.600 -0.065 0.000 0.976 410 S CA 0.417 58.588 58.200 -0.048 0.000 0.908 410 S CB -0.101 63.082 63.200 -0.028 0.000 0.781 410 S HN 0.683 nan 8.310 nan 0.000 0.519 411 E N 0.332 120.484 120.200 -0.079 0.000 2.393 411 E HA 0.571 4.935 4.350 0.022 0.000 0.273 411 E C -1.308 175.221 176.600 -0.118 0.000 0.918 411 E CA -0.653 55.693 56.400 -0.091 0.000 0.773 411 E CB 1.419 31.080 29.700 -0.066 0.000 1.275 411 E HN 0.117 nan 8.360 nan 0.000 0.451 412 L N 1.986 123.121 121.223 -0.146 0.000 2.367 412 L HA 0.276 4.629 4.340 0.022 0.000 0.275 412 L C 1.176 177.979 176.870 -0.112 0.000 1.129 412 L CA -0.134 54.599 54.840 -0.179 0.000 0.839 412 L CB 0.845 42.763 42.059 -0.235 0.000 1.133 412 L HN 0.829 nan 8.230 nan 0.000 0.453 413 A N 2.526 125.288 122.820 -0.096 0.000 1.873 413 A HA -0.129 4.205 4.320 0.022 0.000 0.215 413 A C 0.941 178.514 177.584 -0.018 0.000 1.186 413 A CA 1.293 53.311 52.037 -0.032 0.000 0.616 413 A CB -0.095 18.924 19.000 0.032 0.000 0.823 413 A HN 0.746 nan 8.150 nan 0.000 0.442 414 D N -1.743 118.616 120.400 -0.070 0.000 2.434 414 D HA 0.380 5.034 4.640 0.022 0.000 0.275 414 D C -2.209 174.054 176.300 -0.061 0.000 1.172 414 D CA -2.008 51.962 54.000 -0.049 0.000 0.916 414 D CB 1.075 41.836 40.800 -0.065 0.000 1.041 414 D HN -0.022 nan 8.370 nan 0.000 0.501 415 P HA -0.144 nan 4.420 nan 0.000 0.216 415 P C 1.334 178.664 177.300 0.049 0.000 1.150 415 P CA 1.170 64.272 63.100 0.003 0.000 0.837 415 P CB 0.446 32.142 31.700 -0.006 0.000 0.786 416 Q N -1.121 118.701 119.800 0.035 0.000 2.050 416 Q HA -0.163 4.191 4.340 0.022 0.000 0.202 416 Q C 2.099 178.138 176.000 0.064 0.000 0.980 416 Q CA 1.085 56.917 55.803 0.049 0.000 0.840 416 Q CB -0.897 27.868 28.738 0.045 0.000 0.898 416 Q HN 0.177 nan 8.270 nan 0.000 0.424 417 L N -0.114 121.132 121.223 0.038 0.000 2.017 417 L HA -0.214 4.140 4.340 0.022 0.000 0.208 417 L C 2.177 179.068 176.870 0.035 0.000 1.073 417 L CA 1.787 56.648 54.840 0.036 0.000 0.745 417 L CB -0.770 41.224 42.059 -0.107 0.000 0.894 417 L HN 0.194 nan 8.230 nan 0.000 0.432 418 Y N 0.341 120.544 120.300 -0.161 0.000 2.181 418 Y HA -0.295 4.269 4.550 0.022 0.000 0.288 418 Y C 2.701 178.611 175.900 0.016 0.000 1.146 418 Y CA 2.325 60.326 58.100 -0.165 0.000 1.164 418 Y CB -0.135 38.217 38.460 -0.180 0.000 0.982 418 Y HN 0.237 nan 8.280 nan 0.000 0.515 419 K N -0.995 119.461 120.400 0.093 0.000 2.148 419 K HA -0.142 4.191 4.320 0.022 0.000 0.204 419 K C 1.923 178.546 176.600 0.039 0.000 1.050 419 K CA 1.703 58.019 56.287 0.049 0.000 0.942 419 K CB -0.183 32.359 32.500 0.070 0.000 0.724 419 K HN 0.255 nan 8.250 nan 0.000 0.446 420 T N 0.649 115.263 114.554 0.100 0.000 2.759 420 T HA -0.126 4.237 4.350 0.022 0.000 0.269 420 T C 1.352 176.096 174.700 0.073 0.000 1.042 420 T CA 1.342 63.500 62.100 0.097 0.000 1.140 420 T CB -0.247 68.714 68.868 0.154 0.000 0.864 420 T HN 0.128 nan 8.240 nan 0.000 0.455 421 F N 1.810 121.667 119.950 -0.155 0.000 2.113 421 F HA -0.060 4.480 4.527 0.022 0.000 0.297 421 F C 2.960 178.667 175.800 -0.156 0.000 1.103 421 F CA 1.385 59.282 58.000 -0.171 0.000 1.248 421 F CB -1.279 37.536 39.000 -0.308 0.000 0.999 421 F HN 0.216 nan 8.300 nan 0.000 0.475 422 T N -3.302 111.191 114.554 -0.103 0.000 2.995 422 T HA -0.111 4.252 4.350 0.022 0.000 0.269 422 T C 1.508 176.198 174.700 -0.018 0.000 1.091 422 T CA 1.253 63.291 62.100 -0.103 0.000 1.128 422 T CB -0.400 68.356 68.868 -0.187 0.000 0.891 422 T HN 0.030 nan 8.240 nan 0.000 0.492 423 D N 1.975 122.364 120.400 -0.019 0.000 2.219 423 D HA 0.116 4.769 4.640 0.022 0.000 0.205 423 D C 2.228 178.504 176.300 -0.039 0.000 0.970 423 D CA 1.108 55.099 54.000 -0.015 0.000 0.851 423 D CB -0.452 40.340 40.800 -0.013 0.000 0.943 423 D HN 0.590 nan 8.370 nan 0.000 0.488 424 A N 0.435 123.210 122.820 -0.075 0.000 2.168 424 A HA 0.152 4.486 4.320 0.022 0.000 0.215 424 A C 2.213 179.653 177.584 -0.239 0.000 1.152 424 A CA 1.244 53.180 52.037 -0.168 0.000 0.716 424 A CB -0.325 18.528 19.000 -0.246 0.000 0.794 424 A HN 0.181 nan 8.150 nan 0.000 0.465 425 A N 0.225 122.969 122.820 -0.128 0.000 1.948 425 A HA -0.251 4.083 4.320 0.022 0.000 0.220 425 A C 2.001 179.673 177.584 0.147 0.000 1.177 425 A CA 1.873 53.863 52.037 -0.079 0.000 0.636 425 A CB -0.488 18.549 19.000 0.063 0.000 0.815 425 A HN 0.682 nan 8.150 nan 0.000 0.449 426 E N -0.532 119.724 120.200 0.093 0.000 2.031 426 E HA -0.155 4.209 4.350 0.022 0.000 0.193 426 E C 1.969 178.578 176.600 0.015 0.000 0.994 426 E CA 1.556 58.015 56.400 0.099 0.000 0.800 426 E CB -0.218 29.514 29.700 0.053 0.000 0.752 426 E HN 0.336 nan 8.360 nan 0.000 0.447 427 V N 0.850 120.721 119.914 -0.071 0.000 2.427 427 V HA -0.194 3.939 4.120 0.022 0.000 0.248 427 V C 2.161 178.128 176.094 -0.213 0.000 1.051 427 V CA 1.450 63.673 62.300 -0.129 0.000 1.048 427 V CB -0.236 31.497 31.823 -0.149 0.000 0.666 427 V HN 0.310 nan 8.190 nan 0.000 0.456 428 I N 0.427 120.827 120.570 -0.282 0.000 2.286 428 I HA -0.072 4.111 4.170 0.022 0.000 0.245 428 I C 2.600 178.487 176.117 -0.383 0.000 1.104 428 I CA 1.465 62.491 61.300 -0.457 0.000 1.397 428 I CB -1.006 36.598 38.000 -0.660 0.000 1.072 428 I HN 0.423 nan 8.210 nan 0.000 0.417 429 G N 0.510 109.320 108.800 0.017 0.000 2.418 429 G HA2 -0.321 3.652 3.960 0.022 0.000 0.217 429 G HA3 -0.321 3.652 3.960 0.022 0.000 0.217 429 G C 1.517 176.284 174.900 -0.221 0.000 1.158 429 G CA 1.009 46.080 45.100 -0.049 0.000 0.771 429 G HN 0.344 nan 8.290 nan 0.000 0.545 430 E N 1.155 121.293 120.200 -0.103 0.000 2.153 430 E HA 0.047 4.411 4.350 0.022 0.000 0.194 430 E C 2.566 179.087 176.600 -0.132 0.000 0.988 430 E CA 1.428 57.780 56.400 -0.079 0.000 0.811 430 E CB -0.536 29.132 29.700 -0.053 0.000 0.746 430 E HN 0.295 nan 8.360 nan 0.000 0.466 431 A N -0.120 122.553 122.820 -0.245 0.000 1.898 431 A HA -0.109 4.225 4.320 0.022 0.000 0.216 431 A C 2.189 179.690 177.584 -0.138 0.000 1.181 431 A CA 1.324 53.204 52.037 -0.261 0.000 0.620 431 A CB -1.212 17.523 19.000 -0.442 0.000 0.819 431 A HN 0.530 nan 8.150 nan 0.000 0.442 432 W N -0.393 120.743 121.300 -0.274 0.000 2.355 432 W HA -0.130 4.543 4.660 0.023 0.000 0.309 432 W C 2.349 178.815 176.519 -0.089 0.000 1.206 432 W CA 0.991 58.141 57.345 -0.324 0.000 1.284 432 W CB -0.129 28.667 29.460 -1.106 0.000 1.145 432 W HN 0.483 nan 8.180 nan 0.000 0.502 433 E N 0.961 121.148 120.200 -0.022 0.000 2.058 433 E HA -0.239 4.125 4.350 0.022 0.000 0.194 433 E C 2.038 178.836 176.600 0.331 0.000 0.997 433 E CA 2.362 58.897 56.400 0.225 0.000 0.801 433 E CB -0.436 29.360 29.700 0.160 0.000 0.746 433 E HN 0.091 nan 8.360 nan 0.000 0.450 434 S N -0.804 114.967 115.700 0.119 0.000 2.603 434 S HA 0.117 4.600 4.470 0.022 0.000 0.220 434 S C 0.646 175.183 174.600 -0.105 0.000 0.967 434 S CA 0.364 58.558 58.200 -0.011 0.000 0.920 434 S CB -0.170 63.002 63.200 -0.047 0.000 0.773 434 S HN 0.382 nan 8.310 nan 0.000 0.529 435 R N 0.263 120.781 120.500 0.031 0.000 3.936 435 R HA -0.091 4.262 4.340 0.022 0.000 0.366 435 R C -1.036 175.114 176.300 -0.249 0.000 1.158 435 R CA 1.145 57.112 56.100 -0.222 0.000 0.969 435 R CB -1.851 28.095 30.300 -0.590 0.000 1.504 435 R HN 0.414 nan 8.270 nan 0.000 0.538 436 E N 0.707 120.896 120.200 -0.017 0.000 2.110 436 E HA 0.055 4.418 4.350 0.022 0.000 0.300 436 E C 0.673 177.337 176.600 0.107 0.000 1.278 436 E CA -0.003 56.374 56.400 -0.039 0.000 1.365 436 E CB -0.349 29.299 29.700 -0.086 0.000 1.283 436 E HN 0.379 nan 8.360 nan 0.000 0.490 437 F N 0.219 120.156 119.950 -0.021 0.000 2.126 437 F HA -0.190 4.351 4.527 0.022 0.000 0.299 437 F C 2.392 178.132 175.800 -0.100 0.000 1.096 437 F CA 0.653 58.685 58.000 0.054 0.000 1.255 437 F CB -0.054 39.081 39.000 0.226 0.000 0.997 437 F HN 0.396 nan 8.300 nan 0.000 0.479 438 G N 0.105 108.966 108.800 0.101 0.000 2.442 438 G HA2 -0.292 3.682 3.960 0.022 0.000 0.219 438 G HA3 -0.292 3.682 3.960 0.022 0.000 0.219 438 G C 1.548 176.392 174.900 -0.092 0.000 1.141 438 G CA 0.825 45.912 45.100 -0.021 0.000 0.763 438 G HN 0.261 nan 8.290 nan 0.000 0.554 439 K N 0.491 120.820 120.400 -0.119 0.000 2.025 439 K HA 0.092 4.425 4.320 0.022 0.000 0.207 439 K C 2.828 179.265 176.600 -0.272 0.000 1.049 439 K CA 1.144 57.329 56.287 -0.170 0.000 0.933 439 K CB -0.307 32.095 32.500 -0.163 0.000 0.714 439 K HN 0.186 nan 8.250 nan 0.000 0.438 440 A N 0.795 123.358 122.820 -0.429 0.000 1.883 440 A HA -0.132 4.202 4.320 0.022 0.000 0.217 440 A C 2.252 179.545 177.584 -0.484 0.000 1.186 440 A CA 1.814 53.404 52.037 -0.746 0.000 0.624 440 A CB -0.779 17.180 19.000 -1.734 0.000 0.822 440 A HN 0.180 nan 8.150 nan 0.000 0.444 441 V N -0.051 119.687 119.914 -0.293 0.000 2.295 441 V HA -0.279 3.855 4.120 0.022 0.000 0.246 441 V C 2.641 178.699 176.094 -0.060 0.000 1.049 441 V CA 2.266 64.523 62.300 -0.071 0.000 1.024 441 V CB -0.845 30.971 31.823 -0.012 0.000 0.648 441 V HN 0.515 nan 8.190 nan 0.000 0.447 442 R N -0.297 120.145 120.500 -0.096 0.000 2.091 442 R HA -0.232 4.122 4.340 0.022 0.000 0.238 442 R C 2.378 178.617 176.300 -0.101 0.000 1.136 442 R CA 1.842 57.895 56.100 -0.077 0.000 0.959 442 R CB -0.283 29.966 30.300 -0.085 0.000 0.856 442 R HN 0.519 nan 8.270 nan 0.000 0.437 443 E N 0.951 121.055 120.200 -0.161 0.000 2.051 443 E HA -0.142 4.222 4.350 0.022 0.000 0.192 443 E C 1.774 178.267 176.600 -0.178 0.000 0.991 443 E CA 1.237 57.521 56.400 -0.193 0.000 0.799 443 E CB -0.116 29.422 29.700 -0.271 0.000 0.748 443 E HN 0.266 nan 8.360 nan 0.000 0.449 444 I N -0.146 120.338 120.570 -0.144 0.000 2.226 444 I HA -0.252 3.931 4.170 0.022 0.000 0.245 444 I C 2.076 178.182 176.117 -0.019 0.000 1.100 444 I CA 0.801 62.069 61.300 -0.053 0.000 1.374 444 I CB -0.240 37.792 38.000 0.052 0.000 1.057 444 I HN 0.233 nan 8.210 nan 0.000 0.413 445 M N 0.190 119.791 119.600 0.002 0.000 2.296 445 M HA -0.075 4.419 4.480 0.022 0.000 0.265 445 M C 2.504 178.801 176.300 -0.005 0.000 1.064 445 M CA 1.424 56.739 55.300 0.025 0.000 1.109 445 M CB -1.315 31.317 32.600 0.054 0.000 1.396 445 M HN 0.272 nan 8.290 nan 0.000 0.430 446 A N 0.131 122.921 122.820 -0.049 0.000 1.930 446 A HA -0.074 4.260 4.320 0.022 0.000 0.217 446 A C 2.292 179.819 177.584 -0.095 0.000 1.175 446 A CA 1.050 53.050 52.037 -0.062 0.000 0.627 446 A CB -0.742 18.205 19.000 -0.088 0.000 0.815 446 A HN 0.446 nan 8.150 nan 0.000 0.443 447 L N -0.807 120.302 121.223 -0.189 0.000 2.093 447 L HA -0.171 4.183 4.340 0.022 0.000 0.208 447 L C 3.086 179.904 176.870 -0.087 0.000 1.085 447 L CA 0.958 55.554 54.840 -0.406 0.000 0.755 447 L CB -0.503 41.124 42.059 -0.720 0.000 0.904 447 L HN 0.442 nan 8.230 nan 0.000 0.435 448 A N -0.141 122.699 122.820 0.034 0.000 1.933 448 A HA -0.233 4.100 4.320 0.022 0.000 0.218 448 A C 1.908 179.588 177.584 0.159 0.000 1.175 448 A CA 1.925 54.055 52.037 0.156 0.000 0.628 448 A CB -0.476 18.590 19.000 0.111 0.000 0.814 448 A HN 0.354 nan 8.150 nan 0.000 0.444 449 D N 0.109 120.568 120.400 0.099 0.000 2.117 449 D HA -0.129 4.525 4.640 0.022 0.000 0.197 449 D C 1.963 178.349 176.300 0.144 0.000 0.987 449 D CA 0.989 55.050 54.000 0.100 0.000 0.829 449 D CB -0.380 40.457 40.800 0.061 0.000 0.961 449 D HN 0.443 nan 8.370 nan 0.000 0.460 450 L N 0.698 122.016 121.223 0.158 0.000 2.042 450 L HA -0.205 4.148 4.340 0.022 0.000 0.210 450 L C 2.535 179.601 176.870 0.328 0.000 1.076 450 L CA 1.267 56.245 54.840 0.229 0.000 0.749 450 L CB -0.389 41.814 42.059 0.240 0.000 0.893 450 L HN -0.003 nan 8.230 nan 0.000 0.432 451 A N -0.131 122.940 122.820 0.418 0.000 1.902 451 A HA -0.200 4.133 4.320 0.022 0.000 0.217 451 A C 2.006 179.764 177.584 0.290 0.000 1.181 451 A CA 1.748 53.984 52.037 0.332 0.000 0.623 451 A CB -0.526 18.668 19.000 0.322 0.000 0.818 451 A HN 0.462 nan 8.150 nan 0.000 0.443 452 N N -0.782 118.060 118.700 0.237 0.000 2.331 452 N HA -0.110 4.643 4.740 0.022 0.000 0.180 452 N C 1.849 177.472 175.510 0.188 0.000 1.019 452 N CA 1.129 54.297 53.050 0.197 0.000 0.881 452 N CB -0.259 38.318 38.487 0.149 0.000 0.972 452 N HN 0.631 nan 8.380 nan 0.000 0.435 453 R N 0.055 120.667 120.500 0.188 0.000 2.073 453 R HA -0.127 4.226 4.340 0.022 0.000 0.229 453 R C 2.261 178.651 176.300 0.150 0.000 1.120 453 R CA 0.830 57.022 56.100 0.153 0.000 0.967 453 R CB -0.400 29.984 30.300 0.141 0.000 0.862 453 R HN 0.196 nan 8.270 nan 0.000 0.436 454 Y N 0.707 121.064 120.300 0.094 0.000 2.128 454 Y HA -0.239 4.325 4.550 0.023 0.000 0.284 454 Y C 1.858 177.792 175.900 0.057 0.000 1.154 454 Y CA 1.930 60.069 58.100 0.065 0.000 1.149 454 Y CB -0.459 38.031 38.460 0.050 0.000 0.976 454 Y HN -0.126 nan 8.280 nan 0.000 0.505 455 V N 0.990 120.945 119.914 0.069 0.000 2.392 455 V HA -0.302 3.831 4.120 0.022 0.000 0.249 455 V C 2.045 178.126 176.094 -0.023 0.000 1.059 455 V CA 2.197 64.498 62.300 0.002 0.000 1.051 455 V CB -0.662 31.292 31.823 0.217 0.000 0.658 455 V HN 0.474 nan 8.190 nan 0.000 0.455 456 D N -0.237 120.214 120.400 0.086 0.000 2.103 456 D HA -0.132 4.522 4.640 0.022 0.000 0.199 456 D C 2.211 178.499 176.300 -0.021 0.000 0.978 456 D CA 1.181 55.286 54.000 0.176 0.000 0.829 456 D CB -0.122 40.803 40.800 0.208 0.000 0.981 456 D HN 0.551 nan 8.370 nan 0.000 0.464 457 E N 0.532 120.681 120.200 -0.085 0.000 2.058 457 E HA -0.188 4.175 4.350 0.022 0.000 0.194 457 E C 2.135 178.590 176.600 -0.241 0.000 0.997 457 E CA 0.852 57.174 56.400 -0.129 0.000 0.801 457 E CB 0.035 29.668 29.700 -0.112 0.000 0.746 457 E HN 0.211 nan 8.360 nan 0.000 0.450 458 Q N -0.424 119.141 119.800 -0.392 0.000 2.224 458 Q HA 0.016 4.369 4.340 0.022 0.000 0.203 458 Q C 0.543 176.275 176.000 -0.447 0.000 0.970 458 Q CA 0.799 56.348 55.803 -0.423 0.000 0.865 458 Q CB -0.137 28.249 28.738 -0.587 0.000 0.922 458 Q HN 0.281 nan 8.270 nan 0.000 0.445 459 A N 2.300 124.768 122.820 -0.588 0.000 1.759 459 A HA -0.139 4.194 4.320 0.022 0.000 0.234 459 A C -1.369 175.628 177.584 -0.979 0.000 1.288 459 A CA 0.554 51.855 52.037 -1.226 0.000 0.717 459 A CB -0.772 17.567 19.000 -1.103 0.000 1.193 459 A HN 0.240 nan 8.150 nan 0.000 0.250 460 P HA -0.094 nan 4.420 nan 0.000 0.221 460 P C 1.357 178.609 177.300 -0.080 0.000 1.155 460 P CA 1.585 64.575 63.100 -0.184 0.000 0.812 460 P CB -0.293 31.520 31.700 0.190 0.000 0.801 461 W N 0.083 121.522 121.300 0.231 0.000 2.421 461 W HA 0.016 4.689 4.660 0.022 0.000 0.270 461 W C 1.684 178.249 176.519 0.077 0.000 1.233 461 W CA 0.402 57.898 57.345 0.252 0.000 1.226 461 W CB -1.606 27.979 29.460 0.208 0.000 1.121 461 W HN -0.179 nan 8.180 nan 0.000 0.579 462 V N 0.639 120.334 119.914 -0.366 0.000 2.795 462 V HA -0.083 4.050 4.120 0.022 0.000 0.243 462 V C 1.985 177.966 176.094 -0.189 0.000 1.069 462 V CA 1.313 63.493 62.300 -0.200 0.000 1.089 462 V CB -0.269 31.385 31.823 -0.281 0.000 0.756 462 V HN 0.048 nan 8.190 nan 0.000 0.471 463 V N 1.096 120.851 119.914 -0.266 0.000 2.626 463 V HA -0.142 3.992 4.120 0.022 0.000 0.252 463 V C 2.787 178.761 176.094 -0.201 0.000 1.067 463 V CA 1.824 63.999 62.300 -0.209 0.000 1.081 463 V CB -1.019 30.674 31.823 -0.217 0.000 0.686 463 V HN 0.610 nan 8.190 nan 0.000 0.468 464 A N 1.354 124.005 122.820 -0.280 0.000 1.873 464 A HA -0.193 4.141 4.320 0.022 0.000 0.215 464 A C 2.149 179.626 177.584 -0.178 0.000 1.186 464 A CA 1.715 53.539 52.037 -0.355 0.000 0.616 464 A CB -0.361 18.198 19.000 -0.735 0.000 0.823 464 A HN 0.689 nan 8.150 nan 0.000 0.442 465 K N 0.061 120.401 120.400 -0.100 0.000 2.551 465 K HA 0.029 4.363 4.320 0.022 0.000 0.192 465 K C -0.263 176.311 176.600 -0.043 0.000 1.027 465 K CA 0.236 56.498 56.287 -0.042 0.000 1.059 465 K CB -0.036 32.469 32.500 0.009 0.000 0.831 465 K HN 0.530 nan 8.250 nan 0.000 0.508 466 Q N 2.047 121.809 119.800 -0.064 0.000 2.466 466 Q HA 0.157 4.511 4.340 0.022 0.000 0.242 466 Q C -0.649 175.322 176.000 -0.049 0.000 1.046 466 Q CA -0.254 55.518 55.803 -0.052 0.000 0.841 466 Q CB 1.122 29.824 28.738 -0.060 0.000 1.193 466 Q HN 0.367 nan 8.270 nan 0.000 0.508 467 E N 0.864 121.041 120.200 -0.038 0.000 2.708 467 E HA 0.187 4.550 4.350 0.022 0.000 0.260 467 E C 1.090 177.672 176.600 -0.030 0.000 0.937 467 E CA 0.690 57.069 56.400 -0.035 0.000 0.953 467 E CB -0.233 29.451 29.700 -0.028 0.000 0.915 467 E HN 0.889 nan 8.360 nan 0.000 0.487 468 G N 1.884 110.668 108.800 -0.027 0.000 2.175 468 G HA2 -0.219 3.755 3.960 0.022 0.000 0.244 468 G HA3 -0.219 3.755 3.960 0.022 0.000 0.244 468 G C 0.980 175.872 174.900 -0.013 0.000 0.982 468 G CA 0.428 45.517 45.100 -0.018 0.000 0.641 468 G HN 0.580 nan 8.290 nan 0.000 0.527 469 R N 0.369 120.858 120.500 -0.019 0.000 2.507 469 R HA 0.260 4.614 4.340 0.022 0.000 0.298 469 R C 1.260 177.571 176.300 0.019 0.000 0.999 469 R CA 0.392 56.481 56.100 -0.019 0.000 1.082 469 R CB -0.075 30.193 30.300 -0.052 0.000 1.246 469 R HN 0.393 nan 8.270 nan 0.000 0.553 470 D N 1.747 122.186 120.400 0.065 0.000 2.106 470 D HA -0.191 4.463 4.640 0.022 0.000 0.191 470 D C 1.891 178.359 176.300 0.280 0.000 0.997 470 D CA 2.189 56.325 54.000 0.227 0.000 0.834 470 D CB 0.017 40.912 40.800 0.159 0.000 0.956 470 D HN 0.205 nan 8.370 nan 0.000 0.448 471 A N 0.833 123.744 122.820 0.152 0.000 1.917 471 A HA -0.243 4.090 4.320 0.022 0.000 0.219 471 A C 1.791 179.363 177.584 -0.020 0.000 1.182 471 A CA 1.998 54.074 52.037 0.065 0.000 0.633 471 A CB -0.577 18.447 19.000 0.040 0.000 0.819 471 A HN 0.125 nan 8.150 nan 0.000 0.448 472 D N -0.577 119.814 120.400 -0.014 0.000 2.117 472 D HA -0.120 4.534 4.640 0.022 0.000 0.197 472 D C 1.885 178.142 176.300 -0.071 0.000 0.987 472 D CA 1.357 55.330 54.000 -0.045 0.000 0.829 472 D CB -0.390 40.381 40.800 -0.048 0.000 0.961 472 D HN 0.369 nan 8.370 nan 0.000 0.460 473 L N 1.126 122.312 121.223 -0.063 0.000 1.994 473 L HA -0.187 4.167 4.340 0.022 0.000 0.208 473 L C 2.405 179.171 176.870 -0.173 0.000 1.071 473 L CA 1.793 56.580 54.840 -0.089 0.000 0.745 473 L CB -0.763 41.271 42.059 -0.042 0.000 0.892 473 L HN -0.033 nan 8.230 nan 0.000 0.431 474 Q N -0.797 118.736 119.800 -0.446 0.000 2.112 474 Q HA -0.267 4.087 4.340 0.022 0.000 0.206 474 Q C 2.083 177.884 176.000 -0.330 0.000 0.987 474 Q CA 2.125 57.461 55.803 -0.779 0.000 0.858 474 Q CB -0.257 27.690 28.738 -1.318 0.000 0.905 474 Q HN 0.669 nan 8.270 nan 0.000 0.420 475 A N 0.623 123.319 122.820 -0.207 0.000 1.902 475 A HA -0.166 4.167 4.320 0.022 0.000 0.217 475 A C 1.975 179.542 177.584 -0.029 0.000 1.181 475 A CA 1.409 53.383 52.037 -0.104 0.000 0.623 475 A CB -0.601 18.358 19.000 -0.067 0.000 0.818 475 A HN 0.484 nan 8.150 nan 0.000 0.443 476 I N -0.690 119.879 120.570 -0.002 0.000 2.163 476 I HA -0.294 3.889 4.170 0.022 0.000 0.240 476 I C 2.461 178.662 176.117 0.140 0.000 1.081 476 I CA 1.238 62.599 61.300 0.101 0.000 1.353 476 I CB -0.562 37.450 38.000 0.019 0.000 1.054 476 I HN 0.355 nan 8.210 nan 0.000 0.407 477 C N 0.169 119.524 119.300 0.091 0.000 2.422 477 C HA -0.104 4.369 4.460 0.022 0.000 0.279 477 C C 3.150 178.191 174.990 0.084 0.000 1.305 477 C CA 0.966 60.064 59.018 0.134 0.000 1.757 477 C CB -0.992 26.860 27.740 0.187 0.000 1.962 477 C HN 0.484 nan 8.230 nan 0.000 0.499 478 S N 0.478 116.183 115.700 0.008 0.000 2.387 478 S HA -0.143 4.340 4.470 0.022 0.000 0.226 478 S C 1.775 176.356 174.600 -0.030 0.000 1.026 478 S CA 1.376 59.564 58.200 -0.020 0.000 0.972 478 S CB -0.349 62.803 63.200 -0.081 0.000 0.814 478 S HN 0.578 nan 8.310 nan 0.000 0.477 479 M N 2.401 121.982 119.600 -0.031 0.000 2.080 479 M HA -0.009 4.484 4.480 0.022 0.000 0.260 479 M C 1.973 178.220 176.300 -0.089 0.000 1.068 479 M CA 1.815 57.049 55.300 -0.110 0.000 1.109 479 M CB -1.240 31.287 32.600 -0.123 0.000 1.342 479 M HN 0.274 nan 8.290 nan 0.000 0.405 480 G N -0.237 108.593 108.800 0.051 0.000 2.422 480 G HA2 -0.159 3.814 3.960 0.022 0.000 0.218 480 G HA3 -0.159 3.814 3.960 0.022 0.000 0.218 480 G C 1.581 176.546 174.900 0.109 0.000 1.146 480 G CA 1.130 46.287 45.100 0.096 0.000 0.769 480 G HN 0.546 nan 8.290 nan 0.000 0.547 481 I N 0.620 121.257 120.570 0.112 0.000 2.315 481 I HA -0.131 4.052 4.170 0.022 0.000 0.248 481 I C 2.498 178.716 176.117 0.168 0.000 1.117 481 I CA 0.605 62.011 61.300 0.178 0.000 1.404 481 I CB -0.143 37.949 38.000 0.154 0.000 1.071 481 I HN 0.090 nan 8.210 nan 0.000 0.419 482 N N 0.734 119.460 118.700 0.044 0.000 2.244 482 N HA -0.075 4.678 4.740 0.022 0.000 0.183 482 N C 1.963 177.521 175.510 0.081 0.000 1.016 482 N CA 1.120 54.183 53.050 0.022 0.000 0.866 482 N CB -0.037 38.381 38.487 -0.114 0.000 0.980 482 N HN 0.335 nan 8.380 nan 0.000 0.430 483 L N -0.378 120.837 121.223 -0.014 0.000 2.093 483 L HA -0.131 4.223 4.340 0.022 0.000 0.208 483 L C 2.229 179.127 176.870 0.047 0.000 1.085 483 L CA 0.802 55.541 54.840 -0.168 0.000 0.755 483 L CB -0.463 41.372 42.059 -0.373 0.000 0.904 483 L HN 0.072 nan 8.230 nan 0.000 0.435 484 F N 0.843 120.788 119.950 -0.008 0.000 2.134 484 F HA -0.205 4.336 4.527 0.023 0.000 0.299 484 F C 2.803 178.599 175.800 -0.005 0.000 1.097 484 F CA 1.370 59.387 58.000 0.027 0.000 1.264 484 F CB -0.319 38.717 39.000 0.061 0.000 1.001 484 F HN -0.105 nan 8.300 nan 0.000 0.479 485 R N 0.892 121.352 120.500 -0.065 0.000 2.083 485 R HA -0.147 4.206 4.340 0.022 0.000 0.237 485 R C 2.113 178.228 176.300 -0.309 0.000 1.137 485 R CA 2.132 58.108 56.100 -0.206 0.000 0.951 485 R CB -1.076 29.176 30.300 -0.081 0.000 0.851 485 R HN 0.341 nan 8.270 nan 0.000 0.434 486 V N 1.709 121.466 119.914 -0.261 0.000 2.295 486 V HA -0.245 3.889 4.120 0.022 0.000 0.246 486 V C 2.655 178.396 176.094 -0.589 0.000 1.049 486 V CA 1.725 63.747 62.300 -0.463 0.000 1.024 486 V CB -0.486 31.114 31.823 -0.371 0.000 0.648 486 V HN 0.264 nan 8.190 nan 0.000 0.447 487 L N -1.088 119.965 121.223 -0.283 0.000 2.042 487 L HA -0.222 4.132 4.340 0.022 0.000 0.210 487 L C 2.609 179.351 176.870 -0.212 0.000 1.076 487 L CA 1.396 56.145 54.840 -0.151 0.000 0.749 487 L CB -0.548 41.507 42.059 -0.007 0.000 0.893 487 L HN 0.302 nan 8.230 nan 0.000 0.432 488 M N -0.895 118.464 119.600 -0.402 0.000 2.374 488 M HA -0.117 4.376 4.480 0.022 0.000 0.264 488 M C 2.253 178.431 176.300 -0.203 0.000 1.067 488 M CA 1.507 56.597 55.300 -0.350 0.000 1.103 488 M CB -1.308 30.940 32.600 -0.587 0.000 1.402 488 M HN 0.230 nan 8.290 nan 0.000 0.444 489 T N -0.353 114.031 114.554 -0.283 0.000 2.812 489 T HA -0.119 4.245 4.350 0.022 0.000 0.264 489 T C 1.559 176.261 174.700 0.003 0.000 1.042 489 T CA 1.137 63.111 62.100 -0.211 0.000 1.140 489 T CB -0.253 68.367 68.868 -0.414 0.000 0.870 489 T HN 0.224 nan 8.240 nan 0.000 0.445 490 Y N 0.982 121.270 120.300 -0.020 0.000 2.373 490 Y HA 0.203 4.767 4.550 0.022 0.000 0.293 490 Y C 1.932 178.046 175.900 0.357 0.000 1.129 490 Y CA -0.190 58.030 58.100 0.201 0.000 1.226 490 Y CB -0.650 37.859 38.460 0.082 0.000 1.000 490 Y HN 0.189 nan 8.280 nan 0.000 0.549 491 L N -0.431 120.976 121.223 0.305 0.000 2.592 491 L HA 0.037 4.391 4.340 0.022 0.000 0.227 491 L C 2.212 179.124 176.870 0.069 0.000 1.127 491 L CA 0.207 55.175 54.840 0.213 0.000 0.884 491 L CB -0.189 41.956 42.059 0.144 0.000 1.065 491 L HN 0.041 nan 8.230 nan 0.000 0.457 492 K N 1.464 121.900 120.400 0.061 0.000 2.113 492 K HA -0.176 4.158 4.320 0.022 0.000 0.208 492 K C -0.683 175.889 176.600 -0.047 0.000 1.047 492 K CA 1.550 57.847 56.287 0.015 0.000 0.928 492 K CB -0.528 31.997 32.500 0.041 0.000 0.716 492 K HN 0.161 nan 8.250 nan 0.000 0.446 493 P HA -0.093 nan 4.420 nan 0.000 0.221 493 P C 0.971 178.099 177.300 -0.288 0.000 1.150 493 P CA 0.858 63.783 63.100 -0.292 0.000 0.800 493 P CB 0.217 31.551 31.700 -0.611 0.000 0.787 494 V N -1.397 118.364 119.914 -0.254 0.000 2.500 494 V HA -0.010 4.123 4.120 0.022 0.000 0.243 494 V C 1.270 177.386 176.094 0.037 0.000 1.039 494 V CA 1.143 63.369 62.300 -0.123 0.000 1.053 494 V CB -0.653 31.156 31.823 -0.024 0.000 0.695 494 V HN -0.005 nan 8.190 nan 0.000 0.463 495 L N 0.801 122.057 121.223 0.055 0.000 2.445 495 L HA 0.326 4.679 4.340 0.022 0.000 0.252 495 L C -1.980 174.940 176.870 0.083 0.000 1.105 495 L CA -1.369 53.532 54.840 0.102 0.000 0.943 495 L CB 1.230 43.351 42.059 0.103 0.000 1.277 495 L HN 0.096 nan 8.230 nan 0.000 0.465 496 P HA -0.179 nan 4.420 nan 0.000 0.215 496 P C 1.292 178.641 177.300 0.081 0.000 1.157 496 P CA 1.305 64.447 63.100 0.069 0.000 0.874 496 P CB 0.271 32.015 31.700 0.072 0.000 0.790 497 K N -0.836 119.624 120.400 0.101 0.000 2.031 497 K HA -0.056 4.277 4.320 0.022 0.000 0.205 497 K C 2.045 178.714 176.600 0.115 0.000 1.049 497 K CA 0.892 57.239 56.287 0.099 0.000 0.939 497 K CB -1.427 31.132 32.500 0.098 0.000 0.717 497 K HN 0.114 nan 8.250 nan 0.000 0.438 498 L N 1.944 123.259 121.223 0.153 0.000 2.079 498 L HA -0.136 4.217 4.340 0.022 0.000 0.210 498 L C 1.983 178.925 176.870 0.120 0.000 1.081 498 L CA 1.912 56.855 54.840 0.172 0.000 0.752 498 L CB -0.975 41.210 42.059 0.210 0.000 0.896 498 L HN 0.115 nan 8.230 nan 0.000 0.433 499 T N -0.442 114.163 114.554 0.085 0.000 2.746 499 T HA -0.175 4.189 4.350 0.022 0.000 0.267 499 T C 1.682 176.422 174.700 0.066 0.000 1.039 499 T CA 1.739 63.869 62.100 0.051 0.000 1.142 499 T CB -0.201 68.685 68.868 0.030 0.000 0.866 499 T HN 0.502 nan 8.240 nan 0.000 0.444 500 E N 0.783 121.027 120.200 0.074 0.000 2.077 500 E HA -0.100 4.264 4.350 0.022 0.000 0.193 500 E C 2.587 179.244 176.600 0.096 0.000 0.989 500 E CA 0.799 57.244 56.400 0.075 0.000 0.800 500 E CB -0.096 29.645 29.700 0.069 0.000 0.746 500 E HN 0.397 nan 8.360 nan 0.000 0.452 501 R N 0.394 120.958 120.500 0.107 0.000 2.096 501 R HA -0.077 4.277 4.340 0.022 0.000 0.235 501 R C 2.363 178.762 176.300 0.164 0.000 1.127 501 R CA 1.060 57.234 56.100 0.124 0.000 0.968 501 R CB -0.266 30.101 30.300 0.111 0.000 0.861 501 R HN 0.102 nan 8.270 nan 0.000 0.440 502 A N 1.382 124.310 122.820 0.179 0.000 1.930 502 A HA -0.170 4.164 4.320 0.022 0.000 0.217 502 A C 1.862 179.591 177.584 0.242 0.000 1.175 502 A CA 1.235 53.446 52.037 0.290 0.000 0.627 502 A CB -0.249 18.890 19.000 0.233 0.000 0.815 502 A HN 0.305 nan 8.150 nan 0.000 0.443 503 E N -0.236 120.043 120.200 0.131 0.000 2.150 503 E HA -0.065 4.298 4.350 0.022 0.000 0.193 503 E C 2.221 178.881 176.600 0.100 0.000 0.985 503 E CA 0.796 57.247 56.400 0.084 0.000 0.814 503 E CB -0.235 29.497 29.700 0.054 0.000 0.752 503 E HN 0.629 nan 8.360 nan 0.000 0.466 504 A N 1.026 123.927 122.820 0.135 0.000 1.930 504 A HA -0.157 4.177 4.320 0.022 0.000 0.217 504 A C 1.937 179.638 177.584 0.194 0.000 1.175 504 A CA 0.897 53.018 52.037 0.140 0.000 0.627 504 A CB -0.558 18.526 19.000 0.141 0.000 0.815 504 A HN 0.365 nan 8.150 nan 0.000 0.443 505 F N 0.644 120.650 119.950 0.093 0.000 2.146 505 F HA -0.013 4.527 4.527 0.022 0.000 0.298 505 F C 1.562 177.440 175.800 0.129 0.000 1.096 505 F CA 1.426 59.490 58.000 0.108 0.000 1.275 505 F CB -0.403 38.602 39.000 0.010 0.000 1.008 505 F HN 0.097 nan 8.300 nan 0.000 0.480 506 L N 0.347 121.403 121.223 -0.280 0.000 2.554 506 L HA 0.015 4.368 4.340 0.022 0.000 0.226 506 L C 0.474 177.339 176.870 -0.009 0.000 1.137 506 L CA 0.786 55.418 54.840 -0.348 0.000 0.863 506 L CB -1.053 40.893 42.059 -0.188 0.000 0.985 506 L HN 0.259 nan 8.230 nan 0.000 0.451 507 N N -0.166 118.552 118.700 0.031 0.000 2.735 507 N HA -0.155 4.599 4.740 0.022 0.000 0.248 507 N C -0.816 174.771 175.510 0.128 0.000 1.083 507 N CA 0.698 53.795 53.050 0.079 0.000 0.703 507 N CB -0.630 37.876 38.487 0.032 0.000 1.005 507 N HN 0.292 nan 8.380 nan 0.000 0.550 508 T N -0.623 113.969 114.554 0.063 0.000 2.982 508 T HA 0.207 4.571 4.350 0.022 0.000 0.321 508 T C -0.837 173.869 174.700 0.009 0.000 1.229 508 T CA -0.785 61.334 62.100 0.031 0.000 1.044 508 T CB 2.455 71.295 68.868 -0.047 0.000 1.184 508 T HN 0.193 nan 8.240 nan 0.000 0.477 509 E N 2.193 122.398 120.200 0.009 0.000 2.301 509 E HA 0.431 4.794 4.350 0.022 0.000 0.275 509 E C -0.854 175.739 176.600 -0.013 0.000 1.030 509 E CA -0.616 55.788 56.400 0.007 0.000 0.852 509 E CB 0.624 30.332 29.700 0.014 0.000 1.060 509 E HN 0.470 nan 8.360 nan 0.000 0.401 510 L N 4.550 125.763 121.223 -0.017 0.000 2.260 510 L HA 0.282 4.636 4.340 0.022 0.000 0.289 510 L C 0.364 177.232 176.870 -0.003 0.000 1.057 510 L CA -0.463 54.355 54.840 -0.036 0.000 0.811 510 L CB 0.950 42.973 42.059 -0.060 0.000 1.184 510 L HN 0.618 nan 8.230 nan 0.000 0.429 511 T N -1.871 112.683 114.554 -0.000 0.000 2.932 511 T HA 0.167 4.531 4.350 0.022 0.000 0.289 511 T C 0.715 175.468 174.700 0.088 0.000 1.039 511 T CA -0.738 61.393 62.100 0.053 0.000 1.024 511 T CB 1.766 70.657 68.868 0.040 0.000 1.090 511 T HN 0.646 nan 8.240 nan 0.000 0.496 512 W N 1.358 122.644 121.300 -0.024 0.000 2.363 512 W HA -0.103 4.571 4.660 0.023 0.000 0.296 512 W C 0.482 177.014 176.519 0.021 0.000 1.212 512 W CA 1.757 59.114 57.345 0.021 0.000 1.260 512 W CB -0.145 29.328 29.460 0.022 0.000 1.131 512 W HN 0.760 nan 8.180 nan 0.000 0.530 513 D N -0.755 119.753 120.400 0.181 0.000 2.289 513 D HA -0.028 4.626 4.640 0.022 0.000 0.207 513 D C 2.339 178.646 176.300 0.012 0.000 0.966 513 D CA 1.325 55.382 54.000 0.094 0.000 0.868 513 D CB -0.985 39.874 40.800 0.100 0.000 0.943 513 D HN 0.205 nan 8.370 nan 0.000 0.514 514 G N 1.913 110.710 108.800 -0.005 0.000 2.462 514 G HA2 -0.231 3.743 3.960 0.022 0.000 0.220 514 G HA3 -0.231 3.743 3.960 0.022 0.000 0.220 514 G C 1.679 176.548 174.900 -0.052 0.000 1.121 514 G CA 0.684 45.766 45.100 -0.030 0.000 0.758 514 G HN 0.480 nan 8.290 nan 0.000 0.559 515 I N -2.237 118.272 120.570 -0.102 0.000 2.850 515 I HA -0.066 4.118 4.170 0.022 0.000 0.266 515 I C 1.989 178.123 176.117 0.029 0.000 1.257 515 I CA 0.879 62.122 61.300 -0.095 0.000 1.465 515 I CB -0.170 37.658 38.000 -0.286 0.000 1.091 515 I HN 0.008 nan 8.210 nan 0.000 0.467 516 Q N 1.202 121.010 119.800 0.014 0.000 2.369 516 Q HA -0.008 4.346 4.340 0.022 0.000 0.206 516 Q C 0.183 176.226 176.000 0.071 0.000 0.963 516 Q CA 0.963 56.803 55.803 0.062 0.000 0.894 516 Q CB -0.144 28.615 28.738 0.035 0.000 0.965 516 Q HN 0.658 nan 8.270 nan 0.000 0.475 517 Q N 1.049 120.867 119.800 0.030 0.000 2.523 517 Q HA 0.271 4.624 4.340 0.022 0.000 0.251 517 Q C -2.291 173.666 176.000 -0.071 0.000 1.033 517 Q CA -1.677 54.112 55.803 -0.023 0.000 0.746 517 Q CB 1.688 30.407 28.738 -0.031 0.000 1.189 517 Q HN 0.038 nan 8.270 nan 0.000 0.508 518 P HA -0.001 nan 4.420 nan 0.000 0.270 518 P C -0.563 176.594 177.300 -0.238 0.000 1.223 518 P CA -0.223 62.707 63.100 -0.284 0.000 0.785 518 P CB 1.042 32.334 31.700 -0.681 0.000 0.923 519 L N 2.098 123.164 121.223 -0.262 0.000 2.385 519 L HA 0.263 4.617 4.340 0.022 0.000 0.281 519 L C 0.357 177.123 176.870 -0.173 0.000 1.106 519 L CA -0.052 54.613 54.840 -0.293 0.000 0.856 519 L CB -0.511 41.262 42.059 -0.477 0.000 1.186 519 L HN 0.208 nan 8.230 nan 0.000 0.453 520 L N 2.709 123.876 121.223 -0.094 0.000 2.386 520 L HA 0.530 4.883 4.340 0.022 0.000 0.271 520 L C 0.962 177.842 176.870 0.016 0.000 0.993 520 L CA -0.809 53.998 54.840 -0.055 0.000 0.819 520 L CB 1.858 43.870 42.059 -0.079 0.000 1.294 520 L HN 0.761 nan 8.230 nan 0.000 0.414 521 G N 0.881 109.690 108.800 0.014 0.000 2.390 521 G HA2 -0.278 3.696 3.960 0.022 0.000 0.299 521 G HA3 -0.278 3.696 3.960 0.022 0.000 0.299 521 G C -0.054 174.885 174.900 0.064 0.000 1.002 521 G CA 0.347 45.464 45.100 0.027 0.000 0.979 521 G HN 0.804 nan 8.290 nan 0.000 0.513 522 H N -0.597 118.449 119.070 -0.041 0.000 2.489 522 H HA 0.589 5.159 4.556 0.022 0.000 0.343 522 H C 0.038 175.344 175.328 -0.037 0.000 1.086 522 H CA -0.934 55.088 56.048 -0.044 0.000 1.198 522 H CB 1.638 31.361 29.762 -0.065 0.000 1.490 522 H HN 0.105 nan 8.280 nan 0.000 0.504 523 K N 4.672 124.844 120.400 -0.380 0.000 2.276 523 K HA 0.261 4.595 4.320 0.022 0.000 0.285 523 K C -0.840 175.640 176.600 -0.200 0.000 1.062 523 K CA -0.498 55.663 56.287 -0.210 0.000 0.918 523 K CB 0.121 32.516 32.500 -0.175 0.000 1.055 523 K HN 0.390 nan 8.250 nan 0.000 0.477 524 V N 1.329 121.224 119.914 -0.033 0.000 2.966 524 V HA 0.602 4.736 4.120 0.022 0.000 0.317 524 V C -0.300 175.832 176.094 0.064 0.000 1.070 524 V CA -1.029 61.237 62.300 -0.057 0.000 1.008 524 V CB 1.615 33.331 31.823 -0.177 0.000 1.070 524 V HN 0.723 nan 8.190 nan 0.000 0.457 525 N N 1.572 120.357 118.700 0.143 0.000 2.466 525 N HA 0.555 5.308 4.740 0.022 0.000 0.294 525 N C -2.841 172.920 175.510 0.419 0.000 1.129 525 N CA -1.550 51.643 53.050 0.238 0.000 0.931 525 N CB 1.461 40.069 38.487 0.202 0.000 1.193 525 N HN 0.512 nan 8.380 nan 0.000 0.500 526 P HA 0.197 nan 4.420 nan 0.000 0.275 526 P C -0.867 176.558 177.300 0.208 0.000 1.227 526 P CA -0.065 63.144 63.100 0.183 0.000 0.781 526 P CB 0.257 31.993 31.700 0.059 0.000 0.906 527 F N 0.124 120.072 119.950 -0.005 0.000 2.561 527 F HA 0.646 5.186 4.527 0.023 0.000 0.321 527 F C -0.263 175.486 175.800 -0.084 0.000 1.065 527 F CA -1.455 56.514 58.000 -0.052 0.000 0.934 527 F CB 1.830 40.725 39.000 -0.175 0.000 1.215 527 F HN 0.029 nan 8.300 nan 0.000 0.471 528 K N 3.343 123.764 120.400 0.034 0.000 2.354 528 K HA 0.612 4.945 4.320 0.022 0.000 0.257 528 K C -0.443 176.207 176.600 0.083 0.000 1.062 528 K CA -0.335 55.919 56.287 -0.055 0.000 0.971 528 K CB 0.517 33.005 32.500 -0.020 0.000 1.305 528 K HN 1.348 nan 8.250 nan 0.000 0.449 529 A N 4.262 127.129 122.820 0.078 0.000 1.417 529 A HA -0.168 4.166 4.320 0.022 0.000 0.175 529 A C 0.484 178.199 177.584 0.219 0.000 1.209 529 A CA 0.359 52.499 52.037 0.172 0.000 0.621 529 A CB -1.092 17.935 19.000 0.045 0.000 1.088 529 A HN 0.950 nan 8.150 nan 0.000 0.157 530 L N 0.978 122.340 121.223 0.231 0.000 2.179 530 L HA 0.137 4.490 4.340 0.022 0.000 0.208 530 L C 0.760 177.732 176.870 0.169 0.000 1.096 530 L CA 1.225 56.127 54.840 0.104 0.000 0.779 530 L CB 0.073 42.082 42.059 -0.085 0.000 0.922 530 L HN 0.815 nan 8.230 nan 0.000 0.443 531 Y N 0.171 120.494 120.300 0.038 0.000 2.313 531 Y HA 0.317 4.880 4.550 0.022 0.000 0.320 531 Y C -0.835 175.080 175.900 0.025 0.000 1.171 531 Y CA -1.416 56.703 58.100 0.031 0.000 1.093 531 Y CB 0.916 39.388 38.460 0.020 0.000 1.224 531 Y HN -0.068 nan 8.280 nan 0.000 0.421 532 N N 4.836 123.509 118.700 -0.047 0.000 2.524 532 N HA 0.389 5.143 4.740 0.022 0.000 0.283 532 N C -0.361 175.222 175.510 0.121 0.000 1.142 532 N CA -0.580 52.488 53.050 0.030 0.000 0.984 532 N CB 1.240 39.699 38.487 -0.046 0.000 1.155 532 N HN 0.623 nan 8.380 nan 0.000 0.467 533 R N 0.678 121.244 120.500 0.110 0.000 2.784 533 R HA 0.270 4.624 4.340 0.022 0.000 0.266 533 R C 0.565 176.925 176.300 0.100 0.000 1.044 533 R CA 0.078 56.244 56.100 0.111 0.000 1.151 533 R CB 0.301 30.638 30.300 0.062 0.000 1.037 533 R HN 0.608 nan 8.270 nan 0.000 0.478 534 I N -1.819 118.818 120.570 0.112 0.000 2.910 534 I HA 0.552 4.736 4.170 0.022 0.000 0.310 534 I C -0.973 175.213 176.117 0.115 0.000 1.043 534 I CA -1.204 60.183 61.300 0.145 0.000 1.053 534 I CB 2.304 40.458 38.000 0.257 0.000 1.242 534 I HN 0.542 nan 8.210 nan 0.000 0.452 535 D N 3.523 124.007 120.400 0.141 0.000 2.523 535 D HA 0.303 4.957 4.640 0.022 0.000 0.236 535 D C 0.438 176.824 176.300 0.143 0.000 1.094 535 D CA -0.893 53.172 54.000 0.107 0.000 0.942 535 D CB 1.345 42.183 40.800 0.064 0.000 1.447 535 D HN 0.456 nan 8.370 nan 0.000 0.479 536 M N 0.201 119.866 119.600 0.108 0.000 2.346 536 M HA -0.046 4.448 4.480 0.022 0.000 0.263 536 M C 1.669 178.028 176.300 0.099 0.000 1.064 536 M CA 1.215 56.582 55.300 0.113 0.000 1.083 536 M CB -0.804 31.844 32.600 0.079 0.000 1.399 536 M HN 0.497 nan 8.290 nan 0.000 0.435 537 R N -0.483 120.060 120.500 0.072 0.000 2.115 537 R HA -0.138 4.215 4.340 0.022 0.000 0.230 537 R C 2.096 178.415 176.300 0.033 0.000 1.111 537 R CA 1.097 57.222 56.100 0.042 0.000 0.976 537 R CB -0.179 30.135 30.300 0.023 0.000 0.870 537 R HN 0.560 nan 8.270 nan 0.000 0.445 538 Q N -0.072 119.760 119.800 0.053 0.000 2.123 538 Q HA -0.073 4.280 4.340 0.022 0.000 0.199 538 Q C 2.149 178.180 176.000 0.051 0.000 0.966 538 Q CA 1.119 56.898 55.803 -0.039 0.000 0.845 538 Q CB 0.117 28.759 28.738 -0.160 0.000 0.907 538 Q HN 0.144 nan 8.270 nan 0.000 0.439 539 V N 1.453 121.531 119.914 0.273 0.000 2.307 539 V HA -0.256 3.878 4.120 0.022 0.000 0.245 539 V C 1.894 178.023 176.094 0.060 0.000 1.045 539 V CA 1.955 64.403 62.300 0.246 0.000 1.024 539 V CB -0.487 31.462 31.823 0.209 0.000 0.651 539 V HN 0.356 nan 8.190 nan 0.000 0.449 540 E N 0.482 120.707 120.200 0.043 0.000 2.085 540 E HA -0.227 4.136 4.350 0.022 0.000 0.194 540 E C 2.307 178.883 176.600 -0.040 0.000 0.994 540 E CA 1.416 57.821 56.400 0.008 0.000 0.801 540 E CB -0.374 29.337 29.700 0.019 0.000 0.743 540 E HN 0.607 nan 8.360 nan 0.000 0.453 541 A N 1.226 124.002 122.820 -0.072 0.000 1.898 541 A HA -0.157 4.177 4.320 0.022 0.000 0.216 541 A C 2.191 179.575 177.584 -0.333 0.000 1.181 541 A CA 1.076 53.048 52.037 -0.108 0.000 0.620 541 A CB -0.529 18.456 19.000 -0.025 0.000 0.819 541 A HN 0.242 nan 8.150 nan 0.000 0.442 542 L N -0.012 120.850 121.223 -0.602 0.000 2.017 542 L HA -0.118 4.235 4.340 0.022 0.000 0.208 542 L C 2.334 179.051 176.870 -0.255 0.000 1.073 542 L CA 2.086 56.452 54.840 -0.790 0.000 0.745 542 L CB -0.587 41.215 42.059 -0.430 0.000 0.894 542 L HN 0.137 nan 8.230 nan 0.000 0.432 543 V N -0.058 119.787 119.914 -0.115 0.000 2.295 543 V HA -0.275 3.858 4.120 0.022 0.000 0.246 543 V C 2.672 178.759 176.094 -0.011 0.000 1.049 543 V CA 1.880 64.165 62.300 -0.024 0.000 1.024 543 V CB -0.743 31.082 31.823 0.004 0.000 0.648 543 V HN 0.601 nan 8.190 nan 0.000 0.447 544 E N 1.002 121.188 120.200 -0.024 0.000 2.085 544 E HA -0.211 4.153 4.350 0.022 0.000 0.194 544 E C 2.090 178.701 176.600 0.019 0.000 0.994 544 E CA 1.892 58.294 56.400 0.002 0.000 0.801 544 E CB -0.551 29.151 29.700 0.002 0.000 0.743 544 E HN 0.503 nan 8.360 nan 0.000 0.453 545 A N -0.115 122.714 122.820 0.015 0.000 1.902 545 A HA -0.152 4.182 4.320 0.022 0.000 0.217 545 A C 2.434 180.064 177.584 0.078 0.000 1.181 545 A CA 1.887 53.967 52.037 0.071 0.000 0.623 545 A CB -0.711 18.391 19.000 0.169 0.000 0.818 545 A HN 0.307 nan 8.150 nan 0.000 0.443 546 S N -0.276 115.463 115.700 0.066 0.000 2.402 546 S HA -0.121 4.363 4.470 0.022 0.000 0.229 546 S C 1.884 176.544 174.600 0.101 0.000 1.021 546 S CA 1.471 59.731 58.200 0.101 0.000 0.974 546 S CB -0.168 63.093 63.200 0.101 0.000 0.800 546 S HN 0.624 nan 8.310 nan 0.000 0.484 547 K N 1.278 121.720 120.400 0.071 0.000 2.025 547 K HA -0.073 4.261 4.320 0.022 0.000 0.207 547 K C 2.677 179.310 176.600 0.055 0.000 1.049 547 K CA 1.461 57.785 56.287 0.061 0.000 0.933 547 K CB -0.396 32.130 32.500 0.042 0.000 0.714 547 K HN 0.493 nan 8.250 nan 0.000 0.438 548 E N 1.870 122.101 120.200 0.052 0.000 2.265 548 E HA -0.222 4.142 4.350 0.022 0.000 0.196 548 E C 1.592 178.223 176.600 0.052 0.000 0.996 548 E CA 1.551 57.978 56.400 0.045 0.000 0.832 548 E CB -0.645 29.080 29.700 0.042 0.000 0.756 548 E HN 0.530 nan 8.360 nan 0.000 0.491 549 E N -1.272 118.971 120.200 0.071 0.000 2.285 549 E HA 0.344 4.708 4.350 0.022 0.000 0.194 549 E C 0.946 177.589 176.600 0.072 0.000 0.997 549 E CA 0.730 57.177 56.400 0.079 0.000 0.845 549 E CB 0.428 30.195 29.700 0.112 0.000 0.782 549 E HN 0.628 nan 8.360 nan 0.000 0.491 550 V N 0.000 119.954 119.914 0.067 0.000 2.409 550 V HA 0.000 4.133 4.120 0.022 0.000 0.244 550 V CA 0.000 62.324 62.300 0.040 0.000 1.235 550 V CB 0.000 31.845 31.823 0.037 0.000 1.184 550 V HN 0.000 nan 8.190 nan 0.000 0.556