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 1pfy_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKILVTCAL PYANGSIHLG HMLEHIQADV WVRYQRMRGH EVNFICADDA DATA SEQUENCE HGTPIMLKAQ QLGITPEQMI GEMSQEHQTD FAGFNISYDN YHSTHSEENR DATA SEQUENCE QLSELIYSRL KENGFIKNRT ISQLYDPEKG MFLPDRFVKG TCPKCKSPDQ DATA SEQUENCE YGDNCEVCGA TYSPTELIEP KSVVSGATPV MRDSEHFFFD 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 0.000 177.636 177.584 0.086 0.000 1.274 4 A CA 0.000 52.125 52.037 0.146 0.000 0.836 4 A CB 0.000 19.041 19.000 0.067 0.000 0.831 5 K N 1.154 121.602 120.400 0.080 0.000 2.221 5 K HA 0.661 4.976 4.320 -0.007 0.000 0.243 5 K C -0.638 175.941 176.600 -0.035 0.000 0.968 5 K CA -0.662 55.561 56.287 -0.107 0.000 0.846 5 K CB 2.303 34.563 32.500 -0.400 0.000 1.141 5 K HN 0.532 nan 8.250 nan 0.000 0.434 6 K N 2.206 122.558 120.400 -0.079 0.000 2.307 6 K HA 0.466 4.781 4.320 -0.007 0.000 0.263 6 K C -0.852 175.738 176.600 -0.017 0.000 0.973 6 K CA -0.345 55.913 56.287 -0.048 0.000 0.846 6 K CB 0.918 33.241 32.500 -0.295 0.000 1.100 6 K HN 0.412 nan 8.250 nan 0.000 0.438 7 I N 4.010 124.685 120.570 0.175 0.000 2.533 7 I HA 0.345 4.511 4.170 -0.007 0.000 0.290 7 I C -0.929 175.358 176.117 0.283 0.000 1.056 7 I CA -0.899 60.532 61.300 0.218 0.000 1.057 7 I CB 1.940 40.086 38.000 0.245 0.000 1.240 7 I HN 0.394 nan 8.210 nan 0.000 0.423 8 L N 7.354 128.679 121.223 0.169 0.000 2.298 8 L HA 0.678 5.013 4.340 -0.007 0.000 0.284 8 L C -1.274 175.670 176.870 0.122 0.000 1.013 8 L CA -0.567 54.281 54.840 0.014 0.000 0.824 8 L CB 1.442 43.304 42.059 -0.328 0.000 1.221 8 L HN 0.340 nan 8.230 nan 0.000 0.418 9 V N 3.172 123.256 119.914 0.282 0.000 2.555 9 V HA 0.657 4.772 4.120 -0.007 0.000 0.302 9 V C 0.122 176.511 176.094 0.492 0.000 1.038 9 V CA -0.362 62.185 62.300 0.411 0.000 0.887 9 V CB 2.152 34.273 31.823 0.496 0.000 0.991 9 V HN 0.863 nan 8.190 nan 0.000 0.434 10 T N 0.740 115.547 114.554 0.422 0.000 2.901 10 T HA 0.686 5.032 4.350 -0.007 0.000 0.293 10 T C -0.700 174.253 174.700 0.422 0.000 1.084 10 T CA -0.598 61.728 62.100 0.377 0.000 1.008 10 T CB 1.727 70.616 68.868 0.035 0.000 1.170 10 T HN 0.616 nan 8.240 nan 0.000 0.509 11 C N 1.368 120.858 119.300 0.317 0.000 2.562 11 C HA 0.913 5.368 4.460 -0.007 0.000 0.332 11 C C 1.114 176.231 174.990 0.211 0.000 1.201 11 C CA -0.575 58.546 59.018 0.171 0.000 1.803 11 C CB 1.071 28.684 27.740 -0.213 0.000 2.328 11 C HN 1.263 nan 8.230 nan 0.000 0.500 12 A N 1.861 124.793 122.820 0.187 0.000 2.520 12 A HA 0.402 4.717 4.320 -0.007 0.000 0.235 12 A C -0.251 177.404 177.584 0.118 0.000 1.065 12 A CA 0.128 52.297 52.037 0.220 0.000 0.764 12 A CB -0.019 19.084 19.000 0.171 0.000 1.002 12 A HN 0.832 nan 8.150 nan 0.000 0.502 13 L N 3.177 124.372 121.223 -0.046 0.000 2.342 13 L HA 0.244 4.579 4.340 -0.007 0.000 0.285 13 L C -2.128 174.618 176.870 -0.206 0.000 1.095 13 L CA -1.681 53.051 54.840 -0.181 0.000 0.843 13 L CB 0.356 42.185 42.059 -0.383 0.000 1.201 13 L HN 0.439 nan 8.230 nan 0.000 0.445 14 P HA -0.019 nan 4.420 nan 0.000 0.265 14 P C -0.753 176.523 177.300 -0.041 0.000 1.193 14 P CA -0.066 63.001 63.100 -0.055 0.000 0.765 14 P CB 0.228 31.890 31.700 -0.063 0.000 0.823 15 Y N 1.281 121.591 120.300 0.016 0.000 2.610 15 Y HA 0.170 4.715 4.550 -0.009 0.000 0.332 15 Y C 1.704 177.661 175.900 0.095 0.000 1.201 15 Y CA 0.094 58.195 58.100 0.001 0.000 1.465 15 Y CB 0.017 38.482 38.460 0.009 0.000 1.283 15 Y HN 0.439 nan 8.280 nan 0.000 0.563 16 A N 2.889 125.842 122.820 0.221 0.000 2.310 16 A HA -0.021 4.294 4.320 -0.007 0.000 0.230 16 A C 0.920 178.520 177.584 0.026 0.000 1.294 16 A CA 0.345 52.426 52.037 0.074 0.000 0.898 16 A CB -1.078 17.911 19.000 -0.018 0.000 0.917 16 A HN 0.738 nan 8.150 nan 0.000 0.491 17 N N -0.612 118.141 118.700 0.089 0.000 2.282 17 N HA 0.327 5.062 4.740 -0.007 0.000 0.240 17 N C 0.137 175.698 175.510 0.085 0.000 1.182 17 N CA 0.501 53.572 53.050 0.035 0.000 0.874 17 N CB 0.356 38.834 38.487 -0.014 0.000 1.126 17 N HN 0.214 nan 8.380 nan 0.000 0.516 18 G N -1.095 107.799 108.800 0.156 0.000 2.703 18 G HA2 0.456 4.412 3.960 -0.007 0.000 0.294 18 G HA3 0.456 4.412 3.960 -0.007 0.000 0.294 18 G C -1.441 173.609 174.900 0.251 0.000 1.451 18 G CA -0.560 44.656 45.100 0.194 0.000 0.869 18 G HN 0.055 nan 8.290 nan 0.000 0.516 19 S N 0.180 116.009 115.700 0.214 0.000 2.592 19 S HA 0.417 4.883 4.470 -0.007 0.000 0.271 19 S C 0.749 175.358 174.600 0.014 0.000 1.326 19 S CA -0.541 57.754 58.200 0.158 0.000 1.024 19 S CB 0.674 63.964 63.200 0.150 0.000 0.921 19 S HN 0.425 nan 8.310 nan 0.000 0.527 20 I N 3.425 123.874 120.570 -0.203 0.000 2.556 20 I HA 0.172 4.338 4.170 -0.007 0.000 0.284 20 I C 0.580 176.666 176.117 -0.051 0.000 1.114 20 I CA 0.226 61.303 61.300 -0.372 0.000 1.418 20 I CB -0.589 37.017 38.000 -0.658 0.000 1.394 20 I HN 0.764 nan 8.210 nan 0.000 0.552 21 H N 4.311 123.522 119.070 0.235 0.000 2.824 21 H HA 0.521 5.073 4.556 -0.007 0.000 0.345 21 H C 0.530 175.794 175.328 -0.108 0.000 1.252 21 H CA -1.037 54.968 56.048 -0.072 0.000 1.246 21 H CB 0.455 29.995 29.762 -0.369 0.000 1.908 21 H HN 0.322 nan 8.280 nan 0.000 0.601 22 L N -0.049 121.208 121.223 0.056 0.000 2.187 22 L HA -0.102 4.234 4.340 -0.007 0.000 0.213 22 L C 2.355 179.284 176.870 0.099 0.000 1.100 22 L CA 1.572 56.407 54.840 -0.009 0.000 0.765 22 L CB -0.770 41.239 42.059 -0.083 0.000 0.904 22 L HN 0.971 nan 8.230 nan 0.000 0.437 23 G N -0.744 108.193 108.800 0.229 0.000 2.404 23 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.215 23 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.215 23 G C 1.170 176.115 174.900 0.074 0.000 1.174 23 G CA 0.774 45.949 45.100 0.125 0.000 0.780 23 G HN 0.431 nan 8.290 nan 0.000 0.537 24 H N -0.372 118.769 119.070 0.118 0.000 2.353 24 H HA -0.009 4.543 4.556 -0.007 0.000 0.300 24 H C 2.743 178.167 175.328 0.160 0.000 1.090 24 H CA 1.462 57.561 56.048 0.085 0.000 1.327 24 H CB -0.033 29.679 29.762 -0.084 0.000 1.383 24 H HN 0.138 nan 8.280 nan 0.000 0.508 25 M N 0.159 119.851 119.600 0.154 0.000 2.202 25 M HA -0.122 4.354 4.480 -0.007 0.000 0.262 25 M C 2.257 178.614 176.300 0.094 0.000 1.063 25 M CA 0.887 56.213 55.300 0.044 0.000 1.097 25 M CB -0.855 31.560 32.600 -0.308 0.000 1.382 25 M HN 0.305 nan 8.290 nan 0.000 0.413 26 L N 0.644 121.848 121.223 -0.031 0.000 2.012 26 L HA -0.195 4.141 4.340 -0.007 0.000 0.210 26 L C 2.327 179.023 176.870 -0.288 0.000 1.073 26 L CA 2.109 56.714 54.840 -0.391 0.000 0.748 26 L CB -0.772 40.841 42.059 -0.744 0.000 0.891 26 L HN 0.412 nan 8.230 nan 0.000 0.431 27 E N -1.505 118.538 120.200 -0.263 0.000 2.031 27 E HA -0.264 4.082 4.350 -0.007 0.000 0.193 27 E C 2.142 178.673 176.600 -0.115 0.000 0.994 27 E CA 1.496 57.749 56.400 -0.244 0.000 0.800 27 E CB -0.258 29.456 29.700 0.023 0.000 0.752 27 E HN 0.689 nan 8.360 nan 0.000 0.447 28 H N -0.191 118.884 119.070 0.007 0.000 2.423 28 H HA -0.048 4.503 4.556 -0.008 0.000 0.297 28 H C 2.318 177.661 175.328 0.025 0.000 1.075 28 H CA 1.227 57.296 56.048 0.036 0.000 1.342 28 H CB 0.152 29.906 29.762 -0.013 0.000 1.395 28 H HN 0.293 nan 8.280 nan 0.000 0.530 29 I N 0.766 121.414 120.570 0.131 0.000 2.286 29 I HA -0.250 3.916 4.170 -0.007 0.000 0.245 29 I C 2.846 179.005 176.117 0.069 0.000 1.104 29 I CA 0.938 62.314 61.300 0.126 0.000 1.397 29 I CB -0.228 37.898 38.000 0.209 0.000 1.072 29 I HN 0.228 nan 8.210 nan 0.000 0.417 30 Q N 1.299 121.102 119.800 0.005 0.000 2.061 30 Q HA -0.249 4.087 4.340 -0.007 0.000 0.204 30 Q C 2.312 178.191 176.000 -0.201 0.000 0.984 30 Q CA 2.165 57.985 55.803 0.028 0.000 0.846 30 Q CB -0.100 28.562 28.738 -0.126 0.000 0.902 30 Q HN 0.529 nan 8.270 nan 0.000 0.421 31 A N 0.666 123.121 122.820 -0.608 0.000 1.877 31 A HA -0.233 4.083 4.320 -0.007 0.000 0.216 31 A C 1.729 178.997 177.584 -0.526 0.000 1.186 31 A CA 1.866 53.271 52.037 -1.053 0.000 0.620 31 A CB -0.886 17.587 19.000 -0.878 0.000 0.822 31 A HN 0.624 nan 8.150 nan 0.000 0.443 32 D N -0.724 119.522 120.400 -0.257 0.000 2.144 32 D HA -0.117 4.519 4.640 -0.007 0.000 0.199 32 D C 1.758 177.970 176.300 -0.147 0.000 0.984 32 D CA 1.417 55.315 54.000 -0.170 0.000 0.834 32 D CB -0.020 40.813 40.800 0.056 0.000 0.955 32 D HN 0.147 nan 8.370 nan 0.000 0.465 33 V N -0.408 119.443 119.914 -0.104 0.000 2.307 33 V HA -0.173 3.943 4.120 -0.007 0.000 0.245 33 V C 1.929 177.922 176.094 -0.169 0.000 1.045 33 V CA 1.649 63.806 62.300 -0.238 0.000 1.024 33 V CB -0.688 30.881 31.823 -0.425 0.000 0.651 33 V HN 0.429 nan 8.190 nan 0.000 0.449 34 W N 0.378 121.619 121.300 -0.098 0.000 2.358 34 W HA -0.172 4.483 4.660 -0.008 0.000 0.303 34 W C 2.358 178.851 176.519 -0.042 0.000 1.208 34 W CA 1.982 59.354 57.345 0.044 0.000 1.274 34 W CB -0.370 29.200 29.460 0.184 0.000 1.138 34 W HN 0.026 nan 8.180 nan 0.000 0.515 35 V N 0.917 120.803 119.914 -0.046 0.000 2.295 35 V HA -0.309 3.807 4.120 -0.007 0.000 0.246 35 V C 2.425 178.399 176.094 -0.201 0.000 1.049 35 V CA 2.285 64.462 62.300 -0.206 0.000 1.024 35 V CB -0.823 30.717 31.823 -0.471 0.000 0.648 35 V HN 0.131 nan 8.190 nan 0.000 0.447 36 R N -1.306 119.089 120.500 -0.174 0.000 2.096 36 R HA -0.193 4.143 4.340 -0.007 0.000 0.235 36 R C 2.325 178.508 176.300 -0.195 0.000 1.127 36 R CA 1.939 57.950 56.100 -0.148 0.000 0.968 36 R CB -0.487 29.737 30.300 -0.127 0.000 0.861 36 R HN 0.643 nan 8.270 nan 0.000 0.440 37 Y N 1.863 121.938 120.300 -0.374 0.000 2.163 37 Y HA -0.219 4.326 4.550 -0.008 0.000 0.288 37 Y C 2.280 177.931 175.900 -0.415 0.000 1.136 37 Y CA 1.444 59.285 58.100 -0.432 0.000 1.147 37 Y CB -0.093 38.054 38.460 -0.521 0.000 0.987 37 Y HN -0.049 nan 8.280 nan 0.000 0.509 38 Q N 0.614 120.081 119.800 -0.555 0.000 2.135 38 Q HA -0.189 4.146 4.340 -0.007 0.000 0.204 38 Q C 2.304 178.067 176.000 -0.395 0.000 0.981 38 Q CA 1.767 57.257 55.803 -0.521 0.000 0.856 38 Q CB -0.421 28.038 28.738 -0.465 0.000 0.902 38 Q HN 0.571 nan 8.270 nan 0.000 0.425 39 R N -0.201 120.126 120.500 -0.289 0.000 2.075 39 R HA 0.024 4.360 4.340 -0.007 0.000 0.232 39 R C 2.365 178.512 176.300 -0.254 0.000 1.126 39 R CA 1.034 57.017 56.100 -0.196 0.000 0.963 39 R CB -0.261 29.977 30.300 -0.103 0.000 0.858 39 R HN 0.295 nan 8.270 nan 0.000 0.435 40 M N 0.236 119.649 119.600 -0.312 0.000 2.279 40 M HA -0.107 4.368 4.480 -0.007 0.000 0.264 40 M C 1.276 177.350 176.300 -0.377 0.000 1.062 40 M CA 1.336 56.480 55.300 -0.259 0.000 1.099 40 M CB 0.043 32.536 32.600 -0.179 0.000 1.394 40 M HN -0.094 nan 8.290 nan 0.000 0.426 41 R N 0.082 120.187 120.500 -0.658 0.000 2.335 41 R HA 0.198 4.533 4.340 -0.007 0.000 0.223 41 R C 1.080 176.965 176.300 -0.691 0.000 0.940 41 R CA 0.469 56.133 56.100 -0.725 0.000 1.086 41 R CB -0.862 28.866 30.300 -0.953 0.000 1.073 41 R HN 0.564 nan 8.270 nan 0.000 0.504 42 G N 0.862 109.374 108.800 -0.481 0.000 2.136 42 G HA2 -0.301 3.654 3.960 -0.007 0.000 0.242 42 G HA3 -0.301 3.654 3.960 -0.007 0.000 0.242 42 G C -0.177 174.565 174.900 -0.265 0.000 0.989 42 G CA 0.311 45.219 45.100 -0.321 0.000 0.682 42 G HN 0.535 nan 8.290 nan 0.000 0.522 43 H N -0.076 118.920 119.070 -0.123 0.000 2.505 43 H HA 0.503 5.054 4.556 -0.007 0.000 0.355 43 H C 0.510 175.823 175.328 -0.024 0.000 1.179 43 H CA -0.085 55.916 56.048 -0.077 0.000 1.343 43 H CB 0.962 30.658 29.762 -0.110 0.000 1.501 43 H HN 0.333 nan 8.280 nan 0.000 0.569 44 E N 2.057 122.357 120.200 0.167 0.000 2.129 44 E HA 0.232 4.578 4.350 -0.007 0.000 0.283 44 E C -1.281 175.432 176.600 0.188 0.000 1.080 44 E CA -0.460 56.035 56.400 0.158 0.000 0.867 44 E CB 0.375 30.179 29.700 0.174 0.000 1.056 44 E HN 0.242 nan 8.360 nan 0.000 0.404 45 V N 4.954 124.969 119.914 0.168 0.000 2.555 45 V HA 0.364 4.480 4.120 -0.007 0.000 0.302 45 V C -0.244 175.982 176.094 0.220 0.000 1.038 45 V CA -1.044 61.365 62.300 0.181 0.000 0.887 45 V CB 1.930 33.821 31.823 0.114 0.000 0.991 45 V HN 0.692 nan 8.190 nan 0.000 0.434 46 N N 3.300 122.147 118.700 0.244 0.000 2.573 46 N HA 0.346 5.081 4.740 -0.007 0.000 0.262 46 N C -1.534 174.195 175.510 0.364 0.000 1.029 46 N CA -0.332 52.882 53.050 0.275 0.000 0.882 46 N CB 1.843 40.453 38.487 0.205 0.000 1.204 46 N HN 0.591 nan 8.380 nan 0.000 0.519 47 F N 4.703 124.786 119.950 0.222 0.000 2.371 47 F HA 0.482 5.005 4.527 -0.007 0.000 0.363 47 F C -0.628 175.361 175.800 0.315 0.000 1.122 47 F CA -1.229 56.928 58.000 0.260 0.000 1.129 47 F CB 0.282 39.420 39.000 0.229 0.000 1.173 47 F HN 0.258 nan 8.300 nan 0.000 0.489 48 I N 6.020 126.836 120.570 0.411 0.000 2.530 48 I HA 0.409 4.574 4.170 -0.007 0.000 0.297 48 I C -0.045 176.114 176.117 0.071 0.000 1.011 48 I CA -0.528 60.900 61.300 0.214 0.000 1.107 48 I CB 1.094 39.276 38.000 0.303 0.000 1.285 48 I HN 0.640 nan 8.210 nan 0.000 0.436 49 C N 3.816 123.016 119.300 -0.165 0.000 3.276 49 C HA 0.977 5.433 4.460 -0.007 0.000 0.370 49 C C -1.072 173.482 174.990 -0.727 0.000 1.624 49 C CA 0.293 59.079 59.018 -0.386 0.000 1.179 49 C CB 1.619 28.999 27.740 -0.599 0.000 1.909 49 C HN 1.102 nan 8.230 nan 0.000 0.434 50 A N 1.624 123.817 122.820 -1.044 0.000 2.481 50 A HA 0.555 4.871 4.320 -0.007 0.000 0.295 50 A C -2.266 174.969 177.584 -0.581 0.000 0.986 50 A CA -0.361 51.064 52.037 -1.021 0.000 0.617 50 A CB 0.194 18.939 19.000 -0.424 0.000 1.364 50 A HN 0.724 nan 8.150 nan 0.000 0.452 51 D N 0.907 121.162 120.400 -0.243 0.000 2.255 51 D HA 0.476 5.112 4.640 -0.007 0.000 0.249 51 D C -0.938 175.253 176.300 -0.183 0.000 1.078 51 D CA 0.611 54.597 54.000 -0.024 0.000 0.896 51 D CB 1.344 42.209 40.800 0.108 0.000 1.194 51 D HN 0.426 nan 8.370 nan 0.000 0.429 52 D N 1.188 121.467 120.400 -0.200 0.000 2.411 52 D HA 0.339 4.975 4.640 -0.007 0.000 0.225 52 D C -0.372 175.842 176.300 -0.144 0.000 1.156 52 D CA -0.470 53.340 54.000 -0.317 0.000 0.874 52 D CB 0.749 41.229 40.800 -0.533 0.000 1.034 52 D HN 0.288 nan 8.370 nan 0.000 0.502 53 A N 4.077 126.756 122.820 -0.235 0.000 2.500 53 A HA 0.166 4.482 4.320 -0.007 0.000 0.267 53 A C 0.243 177.844 177.584 0.028 0.000 1.290 53 A CA -0.135 51.845 52.037 -0.094 0.000 0.928 53 A CB -0.146 18.820 19.000 -0.057 0.000 1.066 53 A HN 0.659 nan 8.150 nan 0.000 0.516 54 H N -1.398 117.583 119.070 -0.148 0.000 2.676 54 H HA 0.642 5.191 4.556 -0.011 0.000 0.352 54 H C 0.500 175.696 175.328 -0.219 0.000 1.193 54 H CA -0.342 55.566 56.048 -0.234 0.000 1.243 54 H CB 1.801 31.329 29.762 -0.390 0.000 1.751 54 H HN 0.562 nan 8.280 nan 0.000 0.567 55 G N -0.266 108.360 108.800 -0.290 0.000 2.465 55 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.681 55 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.681 55 G C 0.498 175.115 174.900 -0.470 0.000 1.340 55 G CA -0.224 44.646 45.100 -0.383 0.000 0.884 55 G HN 0.551 nan 8.290 nan 0.000 0.650 56 T N 2.479 116.810 114.554 -0.372 0.000 2.684 56 T HA -0.057 4.289 4.350 -0.007 0.000 0.267 56 T C 0.403 174.986 174.700 -0.195 0.000 1.036 56 T CA 2.525 64.462 62.100 -0.273 0.000 1.148 56 T CB -0.805 67.994 68.868 -0.115 0.000 0.863 56 T HN 0.580 nan 8.240 nan 0.000 0.436 57 P HA -0.106 nan 4.420 nan 0.000 0.215 57 P C 1.612 178.869 177.300 -0.072 0.000 1.163 57 P CA 1.333 64.453 63.100 0.034 0.000 0.894 57 P CB -0.277 31.439 31.700 0.025 0.000 0.791 58 I N -0.928 119.563 120.570 -0.133 0.000 2.208 58 I HA -0.239 3.927 4.170 -0.007 0.000 0.245 58 I C 2.945 178.916 176.117 -0.244 0.000 1.097 58 I CA 1.541 62.743 61.300 -0.164 0.000 1.363 58 I CB -0.521 37.402 38.000 -0.128 0.000 1.051 58 I HN -0.078 nan 8.210 nan 0.000 0.413 59 M N 0.633 120.073 119.600 -0.265 0.000 2.117 59 M HA -0.229 4.247 4.480 -0.007 0.000 0.262 59 M C 2.224 178.383 176.300 -0.235 0.000 1.065 59 M CA 1.926 57.043 55.300 -0.305 0.000 1.114 59 M CB 0.013 32.449 32.600 -0.272 0.000 1.361 59 M HN 0.192 nan 8.290 nan 0.000 0.408 60 L N -0.234 120.876 121.223 -0.189 0.000 2.109 60 L HA -0.170 4.166 4.340 -0.007 0.000 0.207 60 L C 2.535 179.352 176.870 -0.089 0.000 1.086 60 L CA 1.076 55.835 54.840 -0.135 0.000 0.760 60 L CB -0.682 41.302 42.059 -0.125 0.000 0.910 60 L HN 0.355 nan 8.230 nan 0.000 0.437 61 K N 0.698 121.047 120.400 -0.085 0.000 1.985 61 K HA -0.196 4.120 4.320 -0.007 0.000 0.210 61 K C 2.208 178.745 176.600 -0.104 0.000 1.047 61 K CA 1.472 57.716 56.287 -0.071 0.000 0.932 61 K CB -0.162 32.296 32.500 -0.070 0.000 0.716 61 K HN 0.219 nan 8.250 nan 0.000 0.439 62 A N 1.186 123.910 122.820 -0.159 0.000 1.927 62 A HA -0.289 4.026 4.320 -0.007 0.000 0.220 62 A C 2.053 179.554 177.584 -0.139 0.000 1.185 62 A CA 1.963 53.894 52.037 -0.177 0.000 0.639 62 A CB -0.718 18.117 19.000 -0.276 0.000 0.820 62 A HN 0.544 nan 8.150 nan 0.000 0.451 63 Q N -0.901 118.817 119.800 -0.136 0.000 2.124 63 Q HA -0.239 4.097 4.340 -0.007 0.000 0.202 63 Q C 2.369 178.326 176.000 -0.073 0.000 0.977 63 Q CA 1.748 57.489 55.803 -0.103 0.000 0.850 63 Q CB -0.207 28.470 28.738 -0.103 0.000 0.901 63 Q HN 0.813 nan 8.270 nan 0.000 0.429 64 Q N -0.068 119.695 119.800 -0.062 0.000 2.046 64 Q HA -0.104 4.232 4.340 -0.007 0.000 0.200 64 Q C 1.910 177.885 176.000 -0.043 0.000 0.975 64 Q CA 0.738 56.517 55.803 -0.040 0.000 0.836 64 Q CB 0.015 28.737 28.738 -0.026 0.000 0.896 64 Q HN 0.292 nan 8.270 nan 0.000 0.428 65 L N -0.300 120.891 121.223 -0.053 0.000 2.456 65 L HA -0.022 4.314 4.340 -0.007 0.000 0.224 65 L C 1.208 178.047 176.870 -0.052 0.000 1.148 65 L CA 1.633 56.442 54.840 -0.051 0.000 0.825 65 L CB -1.428 40.594 42.059 -0.060 0.000 0.937 65 L HN 0.545 nan 8.230 nan 0.000 0.450 66 G N 1.302 110.068 108.800 -0.057 0.000 2.182 66 G HA2 -0.274 3.681 3.960 -0.007 0.000 0.248 66 G HA3 -0.274 3.681 3.960 -0.007 0.000 0.248 66 G C 0.242 175.106 174.900 -0.060 0.000 1.042 66 G CA 0.627 45.695 45.100 -0.053 0.000 0.775 66 G HN 0.504 nan 8.290 nan 0.000 0.501 67 I N -3.236 117.287 120.570 -0.079 0.000 2.969 67 I HA 0.824 4.989 4.170 -0.007 0.000 0.307 67 I C 0.495 176.539 176.117 -0.121 0.000 1.149 67 I CA -0.792 60.456 61.300 -0.086 0.000 1.008 67 I CB 1.820 39.770 38.000 -0.083 0.000 1.232 67 I HN 0.230 nan 8.210 nan 0.000 0.435 68 T N 0.140 114.624 114.554 -0.117 0.000 2.926 68 T HA 0.259 4.605 4.350 -0.007 0.000 0.307 68 T C -1.952 172.594 174.700 -0.256 0.000 1.059 68 T CA -0.957 61.049 62.100 -0.157 0.000 1.122 68 T CB 0.699 69.508 68.868 -0.098 0.000 0.972 68 T HN 0.520 nan 8.240 nan 0.000 0.545 69 P HA -0.143 nan 4.420 nan 0.000 0.218 69 P C 1.685 178.660 177.300 -0.542 0.000 1.148 69 P CA 0.934 63.595 63.100 -0.731 0.000 0.822 69 P CB 0.063 30.801 31.700 -1.604 0.000 0.784 70 E N 0.121 120.125 120.200 -0.328 0.000 2.204 70 E HA -0.238 4.107 4.350 -0.007 0.000 0.195 70 E C 2.001 178.563 176.600 -0.064 0.000 0.990 70 E CA 1.064 57.422 56.400 -0.069 0.000 0.821 70 E CB -0.965 28.783 29.700 0.080 0.000 0.750 70 E HN 0.432 nan 8.360 nan 0.000 0.477 71 Q N 0.451 120.192 119.800 -0.098 0.000 2.062 71 Q HA -0.045 4.291 4.340 -0.007 0.000 0.196 71 Q C 2.360 178.304 176.000 -0.093 0.000 0.967 71 Q CA 0.982 56.741 55.803 -0.074 0.000 0.832 71 Q CB -0.044 28.652 28.738 -0.071 0.000 0.899 71 Q HN 0.303 nan 8.270 nan 0.000 0.442 72 M N 1.037 120.556 119.600 -0.134 0.000 2.080 72 M HA -0.175 4.301 4.480 -0.007 0.000 0.260 72 M C 2.172 178.394 176.300 -0.130 0.000 1.068 72 M CA 1.830 57.049 55.300 -0.134 0.000 1.109 72 M CB -0.284 32.216 32.600 -0.166 0.000 1.342 72 M HN 0.479 nan 8.290 nan 0.000 0.405 73 I N -2.226 118.261 120.570 -0.138 0.000 2.394 73 I HA -0.012 4.154 4.170 -0.007 0.000 0.251 73 I C 2.146 178.216 176.117 -0.078 0.000 1.136 73 I CA 1.566 62.804 61.300 -0.103 0.000 1.425 73 I CB -1.439 36.529 38.000 -0.053 0.000 1.079 73 I HN 0.307 nan 8.210 nan 0.000 0.425 74 G N 1.280 110.047 108.800 -0.055 0.000 2.402 74 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.216 74 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.216 74 G C 1.513 176.379 174.900 -0.057 0.000 1.162 74 G CA 0.807 45.888 45.100 -0.033 0.000 0.777 74 G HN 0.576 nan 8.290 nan 0.000 0.539 75 E N -0.117 120.038 120.200 -0.074 0.000 2.072 75 E HA -0.032 4.314 4.350 -0.007 0.000 0.191 75 E C 2.580 179.105 176.600 -0.125 0.000 0.985 75 E CA 0.668 57.020 56.400 -0.080 0.000 0.801 75 E CB -0.172 29.484 29.700 -0.072 0.000 0.750 75 E HN 0.297 nan 8.360 nan 0.000 0.452 76 M N 0.579 120.071 119.600 -0.180 0.000 2.229 76 M HA -0.099 4.376 4.480 -0.007 0.000 0.264 76 M C 2.545 178.572 176.300 -0.455 0.000 1.063 76 M CA 0.889 55.984 55.300 -0.341 0.000 1.114 76 M CB -0.525 31.851 32.600 -0.372 0.000 1.387 76 M HN 0.063 nan 8.290 nan 0.000 0.420 77 S N 0.004 115.561 115.700 -0.240 0.000 2.368 77 S HA -0.156 4.309 4.470 -0.007 0.000 0.225 77 S C 1.870 176.415 174.600 -0.092 0.000 1.030 77 S CA 1.128 59.262 58.200 -0.110 0.000 0.999 77 S CB 0.034 63.234 63.200 -0.000 0.000 0.844 77 S HN 0.423 nan 8.310 nan 0.000 0.459 78 Q N 0.775 120.525 119.800 -0.083 0.000 2.119 78 Q HA -0.054 4.281 4.340 -0.007 0.000 0.201 78 Q C 2.159 178.115 176.000 -0.072 0.000 0.972 78 Q CA 1.286 57.054 55.803 -0.059 0.000 0.847 78 Q CB -0.482 28.233 28.738 -0.038 0.000 0.903 78 Q HN 0.761 nan 8.270 nan 0.000 0.433 79 E N -0.064 120.078 120.200 -0.097 0.000 2.051 79 E HA -0.200 4.145 4.350 -0.007 0.000 0.192 79 E C 1.758 178.325 176.600 -0.056 0.000 0.991 79 E CA 0.898 57.256 56.400 -0.069 0.000 0.799 79 E CB -0.020 29.638 29.700 -0.070 0.000 0.748 79 E HN 0.551 nan 8.360 nan 0.000 0.449 80 H N -0.070 118.865 119.070 -0.224 0.000 2.290 80 H HA -0.120 4.431 4.556 -0.008 0.000 0.298 80 H C 2.426 177.470 175.328 -0.473 0.000 1.087 80 H CA 1.370 57.168 56.048 -0.417 0.000 1.291 80 H CB 0.083 29.689 29.762 -0.259 0.000 1.369 80 H HN 0.278 nan 8.280 nan 0.000 0.492 81 Q N -0.135 119.550 119.800 -0.193 0.000 2.170 81 Q HA -0.108 4.227 4.340 -0.007 0.000 0.203 81 Q C 2.238 178.222 176.000 -0.027 0.000 0.976 81 Q CA 1.586 57.287 55.803 -0.170 0.000 0.858 81 Q CB 0.042 28.649 28.738 -0.219 0.000 0.907 81 Q HN 0.402 nan 8.270 nan 0.000 0.433 82 T N 1.121 115.647 114.554 -0.046 0.000 2.777 82 T HA -0.133 4.213 4.350 -0.007 0.000 0.266 82 T C 1.107 175.814 174.700 0.012 0.000 1.040 82 T CA 1.437 63.535 62.100 -0.004 0.000 1.141 82 T CB -0.216 68.644 68.868 -0.013 0.000 0.868 82 T HN 0.240 nan 8.240 nan 0.000 0.444 83 D N 0.596 120.957 120.400 -0.065 0.000 2.097 83 D HA -0.001 4.634 4.640 -0.007 0.000 0.197 83 D C 1.868 178.236 176.300 0.114 0.000 0.984 83 D CA 0.948 54.929 54.000 -0.030 0.000 0.826 83 D CB -0.513 40.154 40.800 -0.223 0.000 0.973 83 D HN 0.427 nan 8.370 nan 0.000 0.460 84 F N 1.361 121.372 119.950 0.102 0.000 2.161 84 F HA -0.168 4.354 4.527 -0.008 0.000 0.300 84 F C 2.530 178.434 175.800 0.173 0.000 1.089 84 F CA 0.681 58.767 58.000 0.143 0.000 1.282 84 F CB -0.148 38.962 39.000 0.184 0.000 1.010 84 F HN -0.063 nan 8.300 nan 0.000 0.485 85 A N 0.381 123.379 122.820 0.297 0.000 1.933 85 A HA -0.089 4.226 4.320 -0.007 0.000 0.218 85 A C 2.438 180.117 177.584 0.157 0.000 1.175 85 A CA 1.641 53.795 52.037 0.195 0.000 0.628 85 A CB -1.509 17.571 19.000 0.133 0.000 0.814 85 A HN 0.402 nan 8.150 nan 0.000 0.444 86 G N -2.135 106.755 108.800 0.150 0.000 2.471 86 G HA2 -0.053 3.902 3.960 -0.007 0.000 0.219 86 G HA3 -0.053 3.902 3.960 -0.007 0.000 0.219 86 G C 0.956 175.830 174.900 -0.042 0.000 1.125 86 G CA 0.728 45.853 45.100 0.041 0.000 0.775 86 G HN 0.460 nan 8.290 nan 0.000 0.548 87 F N 0.455 120.488 119.950 0.139 0.000 2.664 87 F HA 0.275 4.798 4.527 -0.007 0.000 0.303 87 F C 0.800 176.675 175.800 0.124 0.000 1.092 87 F CA -0.650 57.438 58.000 0.147 0.000 1.305 87 F CB 0.212 39.310 39.000 0.163 0.000 1.054 87 F HN 0.007 nan 8.300 nan 0.000 0.565 88 N N 1.315 120.149 118.700 0.223 0.000 2.740 88 N HA -0.177 4.559 4.740 -0.007 0.000 0.248 88 N C -0.760 174.818 175.510 0.114 0.000 1.062 88 N CA 0.439 53.577 53.050 0.147 0.000 0.704 88 N CB -1.234 37.325 38.487 0.120 0.000 0.968 88 N HN 0.073 nan 8.380 nan 0.000 0.547 89 I N 1.144 121.758 120.570 0.073 0.000 2.363 89 I HA 0.006 4.171 4.170 -0.007 0.000 0.292 89 I C 1.381 177.328 176.117 -0.282 0.000 1.075 89 I CA -0.084 61.140 61.300 -0.127 0.000 1.333 89 I CB 0.388 38.166 38.000 -0.369 0.000 1.415 89 I HN 0.142 nan 8.210 nan 0.000 0.502 90 S N 6.399 122.078 115.700 -0.035 0.000 3.544 90 S HA 0.170 4.635 4.470 -0.007 0.000 0.227 90 S C 0.026 174.714 174.600 0.146 0.000 1.387 90 S CA -0.580 57.664 58.200 0.074 0.000 1.182 90 S CB -1.204 62.087 63.200 0.151 0.000 1.243 90 S HN 0.346 nan 8.310 nan 0.000 0.467 91 Y N 1.085 121.419 120.300 0.056 0.000 2.578 91 Y HA 0.094 4.641 4.550 -0.006 0.000 0.339 91 Y C 1.425 177.384 175.900 0.098 0.000 1.231 91 Y CA -0.382 57.657 58.100 -0.101 0.000 1.461 91 Y CB 0.390 38.766 38.460 -0.141 0.000 1.323 91 Y HN 0.341 nan 8.280 nan 0.000 0.590 92 D N 0.513 121.098 120.400 0.307 0.000 2.346 92 D HA -0.031 4.604 4.640 -0.007 0.000 0.206 92 D C -0.027 176.395 176.300 0.204 0.000 1.001 92 D CA 0.823 54.970 54.000 0.245 0.000 0.871 92 D CB 0.324 41.278 40.800 0.257 0.000 0.943 92 D HN 0.591 nan 8.370 nan 0.000 0.518 93 N N -0.552 118.273 118.700 0.209 0.000 2.521 93 N HA 0.039 4.775 4.740 -0.007 0.000 0.269 93 N C -2.126 173.443 175.510 0.098 0.000 1.079 93 N CA -0.369 52.770 53.050 0.148 0.000 0.980 93 N CB 1.821 40.370 38.487 0.103 0.000 1.667 93 N HN -0.155 nan 8.380 nan 0.000 0.498 94 Y N 2.919 123.207 120.300 -0.020 0.000 2.363 94 Y HA 0.324 4.871 4.550 -0.005 0.000 0.325 94 Y C -0.399 175.535 175.900 0.056 0.000 0.984 94 Y CA -0.286 57.745 58.100 -0.115 0.000 1.248 94 Y CB 0.421 38.754 38.460 -0.212 0.000 1.116 94 Y HN 0.723 nan 8.280 nan 0.000 0.470 95 H N 1.856 120.809 119.070 -0.196 0.000 3.591 95 H HA 0.732 5.281 4.556 -0.011 0.000 0.197 95 H C -0.929 174.332 175.328 -0.113 0.000 1.601 95 H CA -0.283 55.717 56.048 -0.079 0.000 1.631 95 H CB 1.677 31.400 29.762 -0.065 0.000 0.864 95 H HN 0.433 nan 8.280 nan 0.000 0.846 96 S N -1.539 113.889 115.700 -0.454 0.000 2.537 96 S HA 0.241 4.707 4.470 -0.007 0.000 0.270 96 S C 0.517 174.902 174.600 -0.358 0.000 1.142 96 S CA -0.001 57.975 58.200 -0.374 0.000 0.870 96 S CB 0.688 63.702 63.200 -0.311 0.000 1.112 96 S HN 0.793 nan 8.310 nan 0.000 0.466 97 T N 0.466 114.813 114.554 -0.344 0.000 2.995 97 T HA -0.003 4.343 4.350 -0.007 0.000 0.269 97 T C 0.733 175.190 174.700 -0.404 0.000 1.091 97 T CA 1.176 63.038 62.100 -0.397 0.000 1.128 97 T CB -0.502 68.019 68.868 -0.580 0.000 0.891 97 T HN 0.661 nan 8.240 nan 0.000 0.492 98 H N 2.245 121.031 119.070 -0.474 0.000 2.788 98 H HA 0.559 5.113 4.556 -0.003 0.000 0.254 98 H C -0.365 174.942 175.328 -0.036 0.000 1.541 98 H CA -0.550 55.360 56.048 -0.230 0.000 1.295 98 H CB -0.366 29.307 29.762 -0.148 0.000 1.592 98 H HN 0.448 nan 8.280 nan 0.000 0.545 99 S N 1.419 117.100 115.700 -0.033 0.000 2.596 99 S HA 0.162 4.628 4.470 -0.007 0.000 0.270 99 S C 0.663 175.252 174.600 -0.018 0.000 1.155 99 S CA -1.020 57.132 58.200 -0.080 0.000 0.827 99 S CB 1.775 64.883 63.200 -0.153 0.000 1.130 99 S HN 0.365 nan 8.310 nan 0.000 0.467 100 E N 0.896 121.071 120.200 -0.043 0.000 2.110 100 E HA -0.082 4.264 4.350 -0.007 0.000 0.193 100 E C 1.393 177.930 176.600 -0.104 0.000 0.988 100 E CA 1.912 58.254 56.400 -0.097 0.000 0.804 100 E CB -0.330 29.329 29.700 -0.068 0.000 0.745 100 E HN 0.716 nan 8.360 nan 0.000 0.458 101 E N 0.180 120.363 120.200 -0.028 0.000 2.058 101 E HA -0.166 4.180 4.350 -0.007 0.000 0.194 101 E C 1.910 178.462 176.600 -0.080 0.000 0.997 101 E CA 1.412 57.774 56.400 -0.062 0.000 0.801 101 E CB -0.353 29.336 29.700 -0.018 0.000 0.746 101 E HN 0.342 nan 8.360 nan 0.000 0.450 102 N N 0.148 118.845 118.700 -0.005 0.000 2.188 102 N HA -0.180 4.555 4.740 -0.007 0.000 0.184 102 N C 1.986 177.435 175.510 -0.101 0.000 1.018 102 N CA 0.550 53.621 53.050 0.036 0.000 0.858 102 N CB 0.085 38.684 38.487 0.185 0.000 0.989 102 N HN 0.015 nan 8.380 nan 0.000 0.426 103 R N 0.991 121.209 120.500 -0.470 0.000 2.070 103 R HA -0.139 4.196 4.340 -0.007 0.000 0.233 103 R C 2.140 178.144 176.300 -0.493 0.000 1.137 103 R CA 1.610 57.025 56.100 -1.142 0.000 0.945 103 R CB -0.070 29.550 30.300 -1.133 0.000 0.845 103 R HN 0.383 nan 8.270 nan 0.000 0.430 104 Q N 0.186 119.807 119.800 -0.300 0.000 2.084 104 Q HA -0.157 4.179 4.340 -0.007 0.000 0.202 104 Q C 2.316 178.242 176.000 -0.124 0.000 0.978 104 Q CA 1.490 57.186 55.803 -0.178 0.000 0.844 104 Q CB -0.080 28.572 28.738 -0.145 0.000 0.898 104 Q HN 0.410 nan 8.270 nan 0.000 0.426 105 L N 0.133 121.276 121.223 -0.133 0.000 2.093 105 L HA -0.151 4.185 4.340 -0.007 0.000 0.208 105 L C 2.441 179.263 176.870 -0.080 0.000 1.085 105 L CA 0.751 55.533 54.840 -0.097 0.000 0.755 105 L CB -0.254 41.726 42.059 -0.131 0.000 0.904 105 L HN 0.134 nan 8.230 nan 0.000 0.435 106 S N -0.451 115.181 115.700 -0.113 0.000 2.368 106 S HA -0.165 4.300 4.470 -0.007 0.000 0.224 106 S C 1.817 176.323 174.600 -0.156 0.000 1.029 106 S CA 1.119 59.217 58.200 -0.171 0.000 0.988 106 S CB -0.106 63.022 63.200 -0.120 0.000 0.838 106 S HN 0.438 nan 8.310 nan 0.000 0.462 107 E N 0.590 120.771 120.200 -0.032 0.000 2.106 107 E HA -0.113 4.232 4.350 -0.007 0.000 0.192 107 E C 2.063 178.741 176.600 0.130 0.000 0.984 107 E CA 0.736 57.209 56.400 0.121 0.000 0.806 107 E CB -0.198 29.540 29.700 0.063 0.000 0.750 107 E HN 0.260 nan 8.360 nan 0.000 0.458 108 L N 1.203 122.467 121.223 0.069 0.000 1.976 108 L HA -0.167 4.168 4.340 -0.007 0.000 0.209 108 L C 2.096 179.048 176.870 0.138 0.000 1.071 108 L CA 1.607 56.508 54.840 0.102 0.000 0.746 108 L CB -0.325 41.804 42.059 0.117 0.000 0.890 108 L HN 0.093 nan 8.230 nan 0.000 0.432 109 I N -1.482 119.170 120.570 0.136 0.000 2.208 109 I HA -0.350 3.816 4.170 -0.007 0.000 0.245 109 I C 2.435 178.627 176.117 0.125 0.000 1.097 109 I CA 1.757 63.149 61.300 0.154 0.000 1.363 109 I CB -0.484 37.569 38.000 0.089 0.000 1.051 109 I HN 0.411 nan 8.210 nan 0.000 0.413 110 Y N 2.036 122.318 120.300 -0.030 0.000 2.128 110 Y HA -0.346 4.188 4.550 -0.027 0.000 0.284 110 Y C 2.893 178.848 175.900 0.093 0.000 1.154 110 Y CA 1.820 59.928 58.100 0.014 0.000 1.149 110 Y CB -0.629 37.849 38.460 0.030 0.000 0.976 110 Y HN 0.278 nan 8.280 nan 0.000 0.505 111 S N 0.223 115.915 115.700 -0.013 0.000 2.370 111 S HA -0.236 4.230 4.470 -0.007 0.000 0.226 111 S C 2.070 176.623 174.600 -0.078 0.000 1.033 111 S CA 1.395 59.535 58.200 -0.100 0.000 1.011 111 S CB -0.614 62.606 63.200 0.033 0.000 0.852 111 S HN 0.565 nan 8.310 nan 0.000 0.457 112 R N 0.818 121.327 120.500 0.015 0.000 2.075 112 R HA 0.165 4.501 4.340 -0.007 0.000 0.232 112 R C 2.473 178.834 176.300 0.102 0.000 1.126 112 R CA 1.434 57.569 56.100 0.058 0.000 0.963 112 R CB -0.650 29.712 30.300 0.103 0.000 0.858 112 R HN 0.414 nan 8.270 nan 0.000 0.435 113 L N 0.777 122.085 121.223 0.142 0.000 2.046 113 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 113 L C 2.659 179.631 176.870 0.170 0.000 1.077 113 L CA 1.470 56.505 54.840 0.325 0.000 0.747 113 L CB -0.437 41.837 42.059 0.358 0.000 0.896 113 L HN 0.186 nan 8.230 nan 0.000 0.432 114 K N 0.461 120.805 120.400 -0.093 0.000 2.026 114 K HA -0.253 4.063 4.320 -0.007 0.000 0.208 114 K C 2.075 178.617 176.600 -0.098 0.000 1.048 114 K CA 1.678 57.872 56.287 -0.155 0.000 0.929 114 K CB -0.020 32.237 32.500 -0.405 0.000 0.713 114 K HN 0.226 nan 8.250 nan 0.000 0.439 115 E N 0.489 120.636 120.200 -0.088 0.000 2.160 115 E HA -0.190 4.156 4.350 -0.007 0.000 0.195 115 E C 0.836 177.382 176.600 -0.090 0.000 0.991 115 E CA 1.438 57.797 56.400 -0.068 0.000 0.810 115 E CB 0.007 29.683 29.700 -0.040 0.000 0.742 115 E HN 0.420 nan 8.360 nan 0.000 0.466 116 N N -0.939 117.702 118.700 -0.098 0.000 2.383 116 N HA 0.068 4.804 4.740 -0.007 0.000 0.192 116 N C 0.409 175.559 175.510 -0.601 0.000 1.141 116 N CA 0.222 53.120 53.050 -0.253 0.000 0.851 116 N CB 0.670 39.108 38.487 -0.082 0.000 0.976 116 N HN 0.268 nan 8.380 nan 0.000 0.465 117 G N 0.661 109.247 108.800 -0.356 0.000 2.160 117 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.251 117 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.251 117 G C 0.281 175.005 174.900 -0.293 0.000 1.008 117 G CA -0.159 44.748 45.100 -0.320 0.000 0.724 117 G HN 0.459 nan 8.290 nan 0.000 0.514 118 F N -0.343 119.690 119.950 0.138 0.000 2.664 118 F HA 0.440 4.960 4.527 -0.012 0.000 0.303 118 F C 0.882 176.841 175.800 0.265 0.000 1.092 118 F CA -0.509 57.617 58.000 0.210 0.000 1.305 118 F CB 0.535 39.776 39.000 0.401 0.000 1.054 118 F HN 0.048 nan 8.300 nan 0.000 0.565 119 I N 1.840 122.615 120.570 0.341 0.000 2.406 119 I HA 0.315 4.480 4.170 -0.007 0.000 0.290 119 I C -0.392 175.911 176.117 0.311 0.000 0.999 119 I CA -0.745 60.775 61.300 0.367 0.000 1.124 119 I CB 1.442 39.607 38.000 0.276 0.000 1.289 119 I HN -0.098 nan 8.210 nan 0.000 0.441 120 K N 5.042 125.667 120.400 0.375 0.000 2.281 120 K HA 0.520 4.836 4.320 -0.007 0.000 0.242 120 K C -0.634 176.196 176.600 0.382 0.000 0.971 120 K CA -0.883 55.580 56.287 0.294 0.000 0.834 120 K CB 1.951 34.562 32.500 0.185 0.000 1.181 120 K HN 0.384 nan 8.250 nan 0.000 0.435 121 N N 1.802 120.653 118.700 0.252 0.000 2.430 121 N HA 0.394 5.130 4.740 -0.007 0.000 0.292 121 N C -0.640 174.924 175.510 0.091 0.000 1.051 121 N CA -0.468 52.695 53.050 0.188 0.000 0.917 121 N CB 2.214 40.783 38.487 0.136 0.000 1.164 121 N HN 0.397 nan 8.380 nan 0.000 0.484 122 R N 0.325 120.890 120.500 0.109 0.000 2.561 122 R HA 0.262 4.598 4.340 -0.007 0.000 0.266 122 R C -1.336 175.019 176.300 0.091 0.000 1.091 122 R CA -0.411 55.705 56.100 0.027 0.000 0.927 122 R CB 1.350 31.506 30.300 -0.241 0.000 1.240 122 R HN 0.443 nan 8.270 nan 0.000 0.449 123 T N 5.084 119.649 114.554 0.019 0.000 2.882 123 T HA 0.527 4.873 4.350 -0.007 0.000 0.287 123 T C 0.143 174.849 174.700 0.010 0.000 0.992 123 T CA -0.425 61.686 62.100 0.018 0.000 1.076 123 T CB 0.546 69.413 68.868 -0.002 0.000 0.961 123 T HN 0.491 nan 8.240 nan 0.000 0.490 124 I N -1.153 119.411 120.570 -0.011 0.000 3.074 124 I HA 0.838 5.004 4.170 -0.007 0.000 0.310 124 I C -0.507 175.588 176.117 -0.037 0.000 1.153 124 I CA -1.049 60.222 61.300 -0.047 0.000 0.993 124 I CB 2.400 40.319 38.000 -0.135 0.000 1.237 124 I HN 0.509 nan 8.210 nan 0.000 0.443 125 S N 1.936 117.630 115.700 -0.009 0.000 2.472 125 S HA 0.575 5.041 4.470 -0.007 0.000 0.303 125 S C -0.881 173.765 174.600 0.075 0.000 1.099 125 S CA -0.294 57.938 58.200 0.052 0.000 1.077 125 S CB 1.243 64.474 63.200 0.052 0.000 1.031 125 S HN 0.810 nan 8.310 nan 0.000 0.487 126 Q N 3.343 123.263 119.800 0.201 0.000 2.435 126 Q HA 0.420 4.755 4.340 -0.007 0.000 0.282 126 Q C -1.481 174.735 176.000 0.359 0.000 1.020 126 Q CA -0.781 55.177 55.803 0.259 0.000 0.820 126 Q CB 1.283 30.165 28.738 0.240 0.000 1.436 126 Q HN 0.752 nan 8.270 nan 0.000 0.395 127 L N 2.833 124.217 121.223 0.269 0.000 2.525 127 L HA 0.114 4.450 4.340 -0.007 0.000 0.278 127 L C -0.725 176.292 176.870 0.245 0.000 1.218 127 L CA 0.474 55.440 54.840 0.209 0.000 0.878 127 L CB 0.041 42.192 42.059 0.154 0.000 1.127 127 L HN 0.559 nan 8.230 nan 0.000 0.492 128 Y N 2.750 123.011 120.300 -0.065 0.000 2.442 128 Y HA 0.237 4.782 4.550 -0.008 0.000 0.344 128 Y C -0.464 175.333 175.900 -0.173 0.000 0.976 128 Y CA -1.206 56.728 58.100 -0.277 0.000 1.040 128 Y CB 1.575 39.697 38.460 -0.563 0.000 1.228 128 Y HN 0.486 nan 8.280 nan 0.000 0.451 129 D N 8.308 128.274 120.400 -0.723 0.000 2.393 129 D HA 0.203 4.839 4.640 -0.007 0.000 0.232 129 D C -1.834 174.007 176.300 -0.764 0.000 1.192 129 D CA -2.226 51.453 54.000 -0.536 0.000 0.882 129 D CB 1.633 42.209 40.800 -0.374 0.000 1.038 129 D HN 0.404 nan 8.370 nan 0.000 0.499 130 P HA -0.133 nan 4.420 nan 0.000 0.220 130 P C 1.132 178.344 177.300 -0.147 0.000 1.148 130 P CA 0.792 63.789 63.100 -0.172 0.000 0.803 130 P CB 0.727 32.426 31.700 -0.001 0.000 0.782 131 E N 0.495 120.603 120.200 -0.153 0.000 2.016 131 E HA -0.175 4.170 4.350 -0.007 0.000 0.190 131 E C 2.143 178.669 176.600 -0.122 0.000 0.985 131 E CA 0.998 57.335 56.400 -0.105 0.000 0.802 131 E CB -0.108 29.542 29.700 -0.083 0.000 0.762 131 E HN -0.099 nan 8.360 nan 0.000 0.448 132 K N -0.017 120.283 120.400 -0.166 0.000 2.288 132 K HA -0.004 4.311 4.320 -0.007 0.000 0.201 132 K C 0.474 176.965 176.600 -0.183 0.000 1.048 132 K CA 1.077 57.272 56.287 -0.155 0.000 0.956 132 K CB -0.018 32.386 32.500 -0.159 0.000 0.746 132 K HN 0.287 nan 8.250 nan 0.000 0.461 133 G N 1.478 110.093 108.800 -0.309 0.000 2.326 133 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.286 133 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.286 133 G C -0.256 174.481 174.900 -0.272 0.000 1.096 133 G CA 0.674 45.602 45.100 -0.286 0.000 1.003 133 G HN 0.492 nan 8.290 nan 0.000 0.503 134 M N -1.777 117.480 119.600 -0.573 0.000 2.414 134 M HA 0.784 5.259 4.480 -0.007 0.000 0.287 134 M C -0.935 175.210 176.300 -0.258 0.000 1.181 134 M CA -1.219 53.954 55.300 -0.212 0.000 0.933 134 M CB 1.276 33.808 32.600 -0.112 0.000 1.732 134 M HN -0.064 nan 8.290 nan 0.000 0.486 135 F N 2.308 122.342 119.950 0.139 0.000 2.459 135 F HA 0.481 5.004 4.527 -0.007 0.000 0.346 135 F C -0.161 175.674 175.800 0.059 0.000 1.128 135 F CA 0.037 58.154 58.000 0.196 0.000 1.268 135 F CB 0.835 39.966 39.000 0.219 0.000 1.161 135 F HN 0.437 nan 8.300 nan 0.000 0.583 136 L N 5.073 126.441 121.223 0.241 0.000 2.287 136 L HA 0.423 4.758 4.340 -0.007 0.000 0.287 136 L C -2.317 174.697 176.870 0.241 0.000 1.022 136 L CA -2.045 52.900 54.840 0.175 0.000 0.814 136 L CB 1.357 43.499 42.059 0.139 0.000 1.217 136 L HN 0.354 nan 8.230 nan 0.000 0.420 137 P HA 0.092 nan 4.420 nan 0.000 0.272 137 P C -0.022 177.463 177.300 0.310 0.000 1.240 137 P CA -0.418 62.867 63.100 0.307 0.000 0.791 137 P CB 0.744 32.687 31.700 0.405 0.000 0.978 138 D N 1.416 121.947 120.400 0.219 0.000 2.133 138 D HA -0.211 4.425 4.640 -0.007 0.000 0.192 138 D C 1.675 178.067 176.300 0.154 0.000 1.001 138 D CA 1.509 55.611 54.000 0.170 0.000 0.844 138 D CB -0.380 40.496 40.800 0.126 0.000 0.944 138 D HN 0.533 nan 8.370 nan 0.000 0.447 139 R N 0.075 120.639 120.500 0.107 0.000 2.341 139 R HA -0.065 4.271 4.340 -0.007 0.000 0.213 139 R C 1.025 177.204 176.300 -0.202 0.000 1.082 139 R CA 0.721 56.783 56.100 -0.063 0.000 1.017 139 R CB -0.612 29.566 30.300 -0.203 0.000 0.860 139 R HN 0.178 nan 8.270 nan 0.000 0.473 140 F N 0.777 120.806 119.950 0.131 0.000 2.647 140 F HA 0.292 4.815 4.527 -0.007 0.000 0.300 140 F C -0.159 175.691 175.800 0.083 0.000 1.106 140 F CA -0.525 57.545 58.000 0.117 0.000 1.313 140 F CB 1.280 40.328 39.000 0.080 0.000 1.007 140 F HN -0.243 nan 8.300 nan 0.000 0.536 141 V N 1.926 121.948 119.914 0.181 0.000 2.407 141 V HA 0.336 4.452 4.120 -0.007 0.000 0.291 141 V C -0.339 175.755 176.094 -0.000 0.000 1.018 141 V CA -0.993 61.364 62.300 0.095 0.000 0.842 141 V CB 1.598 33.487 31.823 0.111 0.000 0.996 141 V HN 0.197 nan 8.190 nan 0.000 0.426 142 K N 3.420 123.750 120.400 -0.116 0.000 2.318 142 K HA 0.986 5.302 4.320 -0.007 0.000 0.249 142 K C -0.109 176.384 176.600 -0.180 0.000 0.942 142 K CA -0.642 55.468 56.287 -0.295 0.000 0.808 142 K CB 2.893 34.975 32.500 -0.696 0.000 1.189 142 K HN 0.789 nan 8.250 nan 0.000 0.428 143 G N 0.384 109.089 108.800 -0.159 0.000 2.494 143 G HA2 0.289 4.244 3.960 -0.007 0.000 0.308 143 G HA3 0.289 4.244 3.960 -0.007 0.000 0.308 143 G C -1.494 173.355 174.900 -0.085 0.000 1.263 143 G CA -0.772 44.265 45.100 -0.105 0.000 0.840 143 G HN 0.465 nan 8.290 nan 0.000 0.479 144 T N 0.278 114.784 114.554 -0.080 0.000 2.767 144 T HA 0.399 4.744 4.350 -0.007 0.000 0.288 144 T C 0.393 175.026 174.700 -0.112 0.000 0.963 144 T CA -0.065 61.993 62.100 -0.070 0.000 1.019 144 T CB 0.907 69.739 68.868 -0.060 0.000 0.923 144 T HN 0.861 nan 8.240 nan 0.000 0.468 145 C N 6.701 125.954 119.300 -0.078 0.000 2.596 145 C HA 0.132 4.588 4.460 -0.007 0.000 0.414 145 C C -0.866 174.012 174.990 -0.186 0.000 1.396 145 C CA -1.383 57.549 59.018 -0.143 0.000 1.698 145 C CB -0.082 27.685 27.740 0.045 0.000 2.572 145 C HN 0.691 nan 8.230 nan 0.000 0.604 146 P HA -0.098 nan 4.420 nan 0.000 0.218 146 P C 1.061 178.304 177.300 -0.096 0.000 1.149 146 P CA 1.589 64.562 63.100 -0.211 0.000 0.817 146 P CB 0.070 31.602 31.700 -0.279 0.000 0.785 147 K N -0.161 120.208 120.400 -0.052 0.000 1.992 147 K HA -0.020 4.296 4.320 -0.007 0.000 0.210 147 K C 2.298 178.904 176.600 0.010 0.000 1.036 147 K CA 1.745 58.037 56.287 0.009 0.000 0.946 147 K CB -1.740 30.798 32.500 0.064 0.000 0.742 147 K HN 0.273 nan 8.250 nan 0.000 0.442 148 C N 1.111 120.427 119.300 0.026 0.000 2.539 148 C HA 0.295 4.751 4.460 -0.007 0.000 0.268 148 C C 0.382 175.377 174.990 0.008 0.000 1.395 148 C CA -0.347 58.684 59.018 0.022 0.000 1.757 148 C CB -0.492 27.269 27.740 0.036 0.000 1.851 148 C HN 0.426 nan 8.230 nan 0.000 0.545 149 K N 0.578 120.974 120.400 -0.006 0.000 3.339 149 K HA -0.136 4.179 4.320 -0.007 0.000 0.299 149 K C -0.002 176.594 176.600 -0.007 0.000 1.270 149 K CA 1.064 57.341 56.287 -0.017 0.000 0.875 149 K CB -2.556 29.935 32.500 -0.015 0.000 1.298 149 K HN 0.670 nan 8.250 nan 0.000 0.485 150 S N 2.305 118.011 115.700 0.009 0.000 2.531 150 S HA 0.252 4.718 4.470 -0.007 0.000 0.279 150 S C -1.593 173.013 174.600 0.010 0.000 1.305 150 S CA -0.775 57.436 58.200 0.018 0.000 1.058 150 S CB 1.072 64.294 63.200 0.038 0.000 0.899 150 S HN 0.118 nan 8.310 nan 0.000 0.493 151 P HA 0.193 nan 4.420 nan 0.000 0.276 151 P C -0.745 176.553 177.300 -0.004 0.000 1.252 151 P CA -0.152 62.942 63.100 -0.010 0.000 0.802 151 P CB 0.347 32.041 31.700 -0.010 0.000 1.035 152 D N -1.364 119.010 120.400 -0.043 0.000 2.723 152 D HA -0.114 4.522 4.640 -0.007 0.000 0.236 152 D C -0.215 176.051 176.300 -0.056 0.000 1.138 152 D CA 1.049 55.002 54.000 -0.078 0.000 0.676 152 D CB -0.841 39.965 40.800 0.010 0.000 1.069 152 D HN 0.410 nan 8.370 nan 0.000 0.430 153 Q N -0.271 119.493 119.800 -0.061 0.000 2.230 153 Q HA 0.457 4.793 4.340 -0.007 0.000 0.253 153 Q C -0.016 175.967 176.000 -0.029 0.000 0.919 153 Q CA -0.271 55.573 55.803 0.069 0.000 0.908 153 Q CB 0.929 29.751 28.738 0.139 0.000 1.245 153 Q HN 0.215 nan 8.270 nan 0.000 0.437 154 Y N -0.489 119.838 120.300 0.043 0.000 2.457 154 Y HA 0.550 5.096 4.550 -0.008 0.000 0.333 154 Y C 1.267 177.185 175.900 0.031 0.000 1.119 154 Y CA 0.292 58.405 58.100 0.021 0.000 1.143 154 Y CB 1.335 39.773 38.460 -0.037 0.000 1.230 154 Y HN 0.867 nan 8.280 nan 0.000 0.469 155 G N 1.866 110.777 108.800 0.185 0.000 2.564 155 G HA2 -0.361 3.595 3.960 -0.007 0.000 0.273 155 G HA3 -0.361 3.595 3.960 -0.007 0.000 0.273 155 G C 0.094 175.062 174.900 0.113 0.000 1.242 155 G CA 0.500 45.672 45.100 0.121 0.000 0.951 155 G HN 0.883 nan 8.290 nan 0.000 0.564 156 D N 0.608 121.010 120.400 0.003 0.000 2.342 156 D HA 0.340 4.975 4.640 -0.007 0.000 0.221 156 D C 0.598 176.549 176.300 -0.583 0.000 1.101 156 D CA 0.547 54.462 54.000 -0.142 0.000 0.837 156 D CB -0.313 40.445 40.800 -0.070 0.000 0.938 156 D HN 0.898 nan 8.370 nan 0.000 0.508 157 N N -1.203 117.235 118.700 -0.436 0.000 2.329 157 N HA 0.292 5.028 4.740 -0.007 0.000 0.282 157 N C -1.697 173.718 175.510 -0.158 0.000 1.198 157 N CA -1.029 51.733 53.050 -0.481 0.000 0.790 157 N CB 1.602 39.951 38.487 -0.229 0.000 1.579 157 N HN 0.055 nan 8.380 nan 0.000 0.475 158 C N 1.104 120.372 119.300 -0.053 0.000 2.273 158 C HA 0.375 4.831 4.460 -0.007 0.000 0.328 158 C C 1.081 176.109 174.990 0.062 0.000 1.275 158 C CA -0.386 58.707 59.018 0.124 0.000 1.704 158 C CB -0.587 27.291 27.740 0.230 0.000 2.326 158 C HN 0.899 nan 8.230 nan 0.000 0.517 159 E N 2.847 123.088 120.200 0.068 0.000 2.511 159 E HA -0.043 4.303 4.350 -0.007 0.000 0.196 159 E C 1.301 177.926 176.600 0.042 0.000 1.066 159 E CA 0.432 56.857 56.400 0.042 0.000 0.871 159 E CB 0.412 30.136 29.700 0.040 0.000 0.863 159 E HN 0.775 nan 8.360 nan 0.000 0.520 160 V N -0.003 119.944 119.914 0.055 0.000 2.602 160 V HA -0.141 3.975 4.120 -0.007 0.000 0.235 160 V C 2.274 178.394 176.094 0.043 0.000 1.087 160 V CA 1.297 63.625 62.300 0.046 0.000 1.117 160 V CB 0.090 31.943 31.823 0.050 0.000 0.820 160 V HN 0.570 nan 8.190 nan 0.000 0.490 161 C N 0.290 119.623 119.300 0.056 0.000 2.780 161 C HA 0.581 5.036 4.460 -0.007 0.000 0.267 161 C C 1.998 177.015 174.990 0.045 0.000 1.266 161 C CA -0.017 59.031 59.018 0.051 0.000 1.709 161 C CB -0.344 27.433 27.740 0.062 0.000 1.975 161 C HN 1.008 nan 8.230 nan 0.000 0.582 162 G N 0.900 109.725 108.800 0.042 0.000 2.162 162 G HA2 0.057 4.013 3.960 -0.007 0.000 0.260 162 G HA3 0.057 4.013 3.960 -0.007 0.000 0.260 162 G C 0.308 175.211 174.900 0.005 0.000 0.976 162 G CA 0.430 45.540 45.100 0.018 0.000 0.655 162 G HN 1.507 nan 8.290 nan 0.000 0.533 163 A N 0.081 122.926 122.820 0.041 0.000 2.386 163 A HA 0.733 5.048 4.320 -0.007 0.000 0.248 163 A C 0.886 178.399 177.584 -0.118 0.000 1.082 163 A CA 1.176 53.240 52.037 0.045 0.000 0.789 163 A CB 0.341 19.442 19.000 0.168 0.000 1.025 163 A HN 1.751 nan 8.150 nan 0.000 0.490 164 T N -0.759 113.715 114.554 -0.133 0.000 2.888 164 T HA 0.767 5.113 4.350 -0.007 0.000 0.284 164 T C -0.702 173.868 174.700 -0.216 0.000 1.017 164 T CA -0.378 61.525 62.100 -0.329 0.000 1.022 164 T CB 1.094 69.871 68.868 -0.151 0.000 1.013 164 T HN 1.388 nan 8.240 nan 0.000 0.465 165 Y N -1.820 118.497 120.300 0.030 0.000 2.732 165 Y HA 0.704 5.250 4.550 -0.008 0.000 0.342 165 Y C -0.438 175.482 175.900 0.032 0.000 1.203 165 Y CA -1.583 56.534 58.100 0.028 0.000 1.092 165 Y CB 0.579 39.053 38.460 0.024 0.000 1.345 165 Y HN 0.750 nan 8.280 nan 0.000 0.458 166 S N 1.538 117.411 115.700 0.288 0.000 2.565 166 S HA 0.336 4.802 4.470 -0.007 0.000 0.276 166 S C -1.853 172.902 174.600 0.259 0.000 1.326 166 S CA -1.141 57.180 58.200 0.202 0.000 1.045 166 S CB 0.746 64.023 63.200 0.127 0.000 0.918 166 S HN 0.566 nan 8.310 nan 0.000 0.505 167 P HA -0.130 nan 4.420 nan 0.000 0.218 167 P C 1.491 178.854 177.300 0.105 0.000 1.146 167 P CA 1.584 64.793 63.100 0.181 0.000 0.813 167 P CB -0.258 31.529 31.700 0.145 0.000 0.778 168 T N -3.327 111.282 114.554 0.091 0.000 2.977 168 T HA -0.132 4.214 4.350 -0.007 0.000 0.271 168 T C 1.445 176.155 174.700 0.017 0.000 1.105 168 T CA 1.064 63.197 62.100 0.054 0.000 1.116 168 T CB -0.770 68.132 68.868 0.058 0.000 0.878 168 T HN 0.282 nan 8.240 nan 0.000 0.509 169 E N 0.484 120.688 120.200 0.006 0.000 2.442 169 E HA 0.242 4.588 4.350 -0.007 0.000 0.195 169 E C 0.262 176.748 176.600 -0.189 0.000 1.030 169 E CA -0.258 56.096 56.400 -0.076 0.000 0.869 169 E CB -0.009 29.650 29.700 -0.068 0.000 0.857 169 E HN 0.531 nan 8.360 nan 0.000 0.505 170 L N 2.061 123.182 121.223 -0.170 0.000 2.490 170 L HA 0.071 4.406 4.340 -0.007 0.000 0.274 170 L C 0.395 177.189 176.870 -0.126 0.000 1.201 170 L CA 0.029 54.751 54.840 -0.196 0.000 0.869 170 L CB 0.433 42.440 42.059 -0.088 0.000 1.123 170 L HN 0.021 nan 8.230 nan 0.000 0.484 171 I N 4.014 124.505 120.570 -0.131 0.000 2.441 171 I HA 0.032 4.197 4.170 -0.007 0.000 0.287 171 I C 0.284 176.361 176.117 -0.067 0.000 1.049 171 I CA -0.302 60.946 61.300 -0.087 0.000 1.381 171 I CB 0.518 38.468 38.000 -0.083 0.000 1.409 171 I HN 0.657 nan 8.210 nan 0.000 0.523 172 E N 3.242 123.412 120.200 -0.050 0.000 2.240 172 E HA -0.172 4.173 4.350 -0.007 0.000 0.194 172 E C -2.246 174.326 176.600 -0.046 0.000 1.385 172 E CA 0.043 56.418 56.400 -0.042 0.000 0.686 172 E CB -1.501 28.175 29.700 -0.040 0.000 1.125 172 E HN 0.421 nan 8.360 nan 0.000 0.359 173 P HA 0.062 nan 4.420 nan 0.000 0.269 173 P C 0.003 177.280 177.300 -0.037 0.000 1.217 173 P CA 0.491 63.570 63.100 -0.036 0.000 0.783 173 P CB 0.682 32.373 31.700 -0.015 0.000 0.898 174 K N 0.462 120.835 120.400 -0.044 0.000 2.543 174 K HA 0.305 4.621 4.320 -0.007 0.000 0.255 174 K C -0.821 175.763 176.600 -0.028 0.000 0.934 174 K CA -0.611 55.651 56.287 -0.042 0.000 0.810 174 K CB 2.031 34.496 32.500 -0.058 0.000 1.315 174 K HN 0.295 nan 8.250 nan 0.000 0.433 175 S N 1.123 116.815 115.700 -0.014 0.000 2.531 175 S HA 0.120 4.585 4.470 -0.007 0.000 0.279 175 S C 1.202 175.827 174.600 0.042 0.000 1.305 175 S CA -0.478 57.732 58.200 0.016 0.000 1.058 175 S CB 0.479 63.668 63.200 -0.018 0.000 0.899 175 S HN 0.320 nan 8.310 nan 0.000 0.493 176 V N 5.769 125.754 119.914 0.118 0.000 3.141 176 V HA -0.056 4.060 4.120 -0.007 0.000 0.265 176 V C 1.917 178.104 176.094 0.156 0.000 1.126 176 V CA 1.095 63.493 62.300 0.163 0.000 1.141 176 V CB -0.395 31.599 31.823 0.285 0.000 0.743 176 V HN 0.812 nan 8.190 nan 0.000 0.492 177 V N 0.506 120.488 119.914 0.114 0.000 2.426 177 V HA -0.062 4.053 4.120 -0.007 0.000 0.242 177 V C 2.258 178.355 176.094 0.005 0.000 1.036 177 V CA 1.977 64.305 62.300 0.046 0.000 1.044 177 V CB 0.089 31.895 31.823 -0.028 0.000 0.688 177 V HN 0.715 nan 8.190 nan 0.000 0.462 178 S N -1.347 114.344 115.700 -0.015 0.000 2.549 178 S HA 0.371 4.837 4.470 -0.007 0.000 0.225 178 S C 1.626 176.213 174.600 -0.021 0.000 1.039 178 S CA 0.875 59.058 58.200 -0.028 0.000 0.942 178 S CB 1.168 64.335 63.200 -0.056 0.000 0.881 178 S HN 1.128 nan 8.310 nan 0.000 0.503 179 G N 1.419 110.210 108.800 -0.015 0.000 2.179 179 G HA2 -0.131 3.824 3.960 -0.007 0.000 0.260 179 G HA3 -0.131 3.824 3.960 -0.007 0.000 0.260 179 G C 0.385 175.269 174.900 -0.027 0.000 0.977 179 G CA 0.074 45.163 45.100 -0.017 0.000 0.641 179 G HN 1.313 nan 8.290 nan 0.000 0.533 180 A N 0.001 122.799 122.820 -0.036 0.000 2.366 180 A HA 0.655 4.971 4.320 -0.007 0.000 0.249 180 A C 0.801 178.361 177.584 -0.039 0.000 1.084 180 A CA 1.055 53.068 52.037 -0.041 0.000 0.794 180 A CB 0.294 19.259 19.000 -0.058 0.000 1.034 180 A HN 0.787 nan 8.150 nan 0.000 0.491 181 T N 4.207 118.741 114.554 -0.033 0.000 2.779 181 T HA 0.423 4.768 4.350 -0.007 0.000 0.296 181 T C -2.080 172.606 174.700 -0.024 0.000 0.938 181 T CA -0.406 61.679 62.100 -0.025 0.000 1.119 181 T CB 0.384 69.241 68.868 -0.018 0.000 0.891 181 T HN 0.592 nan 8.240 nan 0.000 0.526 182 P HA 0.476 nan 4.420 nan 0.000 0.276 182 P C -0.807 176.506 177.300 0.021 0.000 1.252 182 P CA -0.471 62.625 63.100 -0.007 0.000 0.802 182 P CB 1.196 32.900 31.700 0.007 0.000 1.035 183 V N 2.015 121.959 119.914 0.051 0.000 3.147 183 V HA 0.364 4.480 4.120 -0.007 0.000 0.306 183 V C -0.474 175.673 176.094 0.090 0.000 1.209 183 V CA -1.174 61.163 62.300 0.062 0.000 1.023 183 V CB 2.313 34.169 31.823 0.055 0.000 1.059 183 V HN 0.369 nan 8.190 nan 0.000 0.435 184 M N 4.523 124.168 119.600 0.074 0.000 2.238 184 M HA 0.469 4.944 4.480 -0.007 0.000 0.347 184 M C -0.156 176.186 176.300 0.070 0.000 1.173 184 M CA 0.495 55.850 55.300 0.091 0.000 1.147 184 M CB 0.327 32.969 32.600 0.070 0.000 1.547 184 M HN 0.706 nan 8.290 nan 0.000 0.455 185 R N 1.371 121.939 120.500 0.114 0.000 2.566 185 R HA 0.318 4.653 4.340 -0.007 0.000 0.271 185 R C -1.552 174.878 176.300 0.216 0.000 1.071 185 R CA -0.660 55.471 56.100 0.051 0.000 0.915 185 R CB 1.755 31.892 30.300 -0.271 0.000 1.228 185 R HN 0.579 nan 8.270 nan 0.000 0.449 186 D N 0.749 121.220 120.400 0.119 0.000 2.354 186 D HA 0.362 4.997 4.640 -0.007 0.000 0.247 186 D C -0.690 175.690 176.300 0.133 0.000 1.138 186 D CA 0.317 54.379 54.000 0.104 0.000 0.958 186 D CB 1.683 42.508 40.800 0.042 0.000 1.144 186 D HN 0.378 nan 8.370 nan 0.000 0.458 187 S N -0.262 115.461 115.700 0.039 0.000 2.560 187 S HA 0.138 4.603 4.470 -0.007 0.000 0.283 187 S C -1.412 173.195 174.600 0.012 0.000 1.141 187 S CA -0.859 57.335 58.200 -0.010 0.000 0.902 187 S CB 1.063 64.138 63.200 -0.208 0.000 1.104 187 S HN 0.400 nan 8.310 nan 0.000 0.454 188 E N 3.372 123.529 120.200 -0.071 0.000 2.289 188 E HA 0.296 4.641 4.350 -0.007 0.000 0.278 188 E C -0.800 175.615 176.600 -0.308 0.000 1.032 188 E CA -0.227 56.087 56.400 -0.142 0.000 0.854 188 E CB 0.485 30.058 29.700 -0.211 0.000 1.046 188 E HN 0.679 nan 8.360 nan 0.000 0.409 189 H N 3.306 122.155 119.070 -0.367 0.000 2.797 189 H HA 0.295 4.848 4.556 -0.005 0.000 0.372 189 H C -0.964 174.063 175.328 -0.500 0.000 1.168 189 H CA -0.783 54.971 56.048 -0.489 0.000 1.163 189 H CB 1.215 30.745 29.762 -0.386 0.000 1.778 189 H HN 0.433 nan 8.280 nan 0.000 0.551 190 F N 1.500 121.418 119.950 -0.053 0.000 2.443 190 F HA 0.329 4.861 4.527 0.008 0.000 0.335 190 F C -0.451 175.316 175.800 -0.054 0.000 1.104 190 F CA -0.645 57.418 58.000 0.105 0.000 1.013 190 F CB 0.904 39.966 39.000 0.103 0.000 1.136 190 F HN 0.253 nan 8.300 nan 0.000 0.470 191 F N 2.552 122.696 119.950 0.323 0.000 2.532 191 F HA 0.406 4.929 4.527 -0.007 0.000 0.321 191 F C -0.530 175.499 175.800 0.381 0.000 1.089 191 F CA -1.326 56.838 58.000 0.273 0.000 0.926 191 F CB 1.472 40.592 39.000 0.199 0.000 1.168 191 F HN 0.243 nan 8.300 nan 0.000 0.459 192 F N 2.657 122.848 119.950 0.401 0.000 2.411 192 F HA 0.302 4.826 4.527 -0.006 0.000 0.350 192 F C 0.533 176.610 175.800 0.461 0.000 1.114 192 F CA -1.204 57.043 58.000 0.412 0.000 1.135 192 F CB 0.628 39.865 39.000 0.394 0.000 1.120 192 F HN 0.406 nan 8.300 nan 0.000 0.495 193 D N 6.295 126.601 120.400 -0.157 0.000 2.671 193 D HA -0.016 4.619 4.640 -0.007 0.000 0.228 193 D C 1.374 177.489 176.300 -0.308 0.000 1.102 193 D CA 0.151 54.093 54.000 -0.098 0.000 1.044 193 D CB -0.244 40.635 40.800 0.132 0.000 1.113 193 D HN 0.687 nan 8.370 nan 0.000 0.480 194 L N 3.497 124.557 121.223 -0.271 0.000 2.081 194 L HA -0.039 4.297 4.340 -0.007 0.000 0.212 194 L C -0.997 175.980 176.870 0.180 0.000 1.080 194 L CA 1.846 56.686 54.840 -0.001 0.000 0.754 194 L CB -1.075 41.184 42.059 0.334 0.000 0.893 194 L HN 0.190 nan 8.230 nan 0.000 0.433 195 P HA -0.138 nan 4.420 nan 0.000 0.218 195 P C 1.696 179.034 177.300 0.064 0.000 1.146 195 P CA 1.712 64.883 63.100 0.118 0.000 0.813 195 P CB -0.082 31.676 31.700 0.096 0.000 0.778 196 S N -1.701 114.000 115.700 0.003 0.000 2.442 196 S HA -0.068 4.398 4.470 -0.007 0.000 0.236 196 S C 0.957 175.341 174.600 -0.361 0.000 1.007 196 S CA 1.025 59.112 58.200 -0.189 0.000 0.965 196 S CB -0.842 62.194 63.200 -0.274 0.000 0.773 196 S HN 0.191 nan 8.310 nan 0.000 0.504 197 F N 0.848 120.749 119.950 -0.081 0.000 2.660 197 F HA 0.338 4.859 4.527 -0.009 0.000 0.302 197 F C 2.062 177.848 175.800 -0.024 0.000 1.103 197 F CA -0.442 57.517 58.000 -0.069 0.000 1.340 197 F CB -0.570 38.374 39.000 -0.094 0.000 1.048 197 F HN 0.088 nan 8.300 nan 0.000 0.551 198 S N 0.868 116.634 115.700 0.109 0.000 2.369 198 S HA -0.264 4.201 4.470 -0.007 0.000 0.225 198 S C 2.092 176.641 174.600 -0.085 0.000 1.043 198 S CA 2.211 60.434 58.200 0.039 0.000 1.074 198 S CB -0.144 63.059 63.200 0.006 0.000 0.962 198 S HN 0.536 nan 8.310 nan 0.000 0.433 199 E N 0.163 120.319 120.200 -0.072 0.000 2.077 199 E HA -0.143 4.203 4.350 -0.007 0.000 0.193 199 E C 2.219 178.797 176.600 -0.037 0.000 0.989 199 E CA 1.238 57.585 56.400 -0.088 0.000 0.800 199 E CB -0.239 29.424 29.700 -0.062 0.000 0.746 199 E HN 0.482 nan 8.360 nan 0.000 0.452 200 M N 0.903 120.514 119.600 0.019 0.000 2.080 200 M HA -0.173 4.303 4.480 -0.007 0.000 0.260 200 M C 2.046 178.408 176.300 0.104 0.000 1.068 200 M CA 1.594 56.932 55.300 0.064 0.000 1.109 200 M CB -0.363 32.298 32.600 0.101 0.000 1.342 200 M HN 0.135 nan 8.290 nan 0.000 0.405 201 L N -0.192 121.106 121.223 0.124 0.000 2.093 201 L HA -0.228 4.108 4.340 -0.007 0.000 0.208 201 L C 2.534 179.579 176.870 0.292 0.000 1.085 201 L CA 1.167 56.159 54.840 0.253 0.000 0.755 201 L CB -0.654 41.614 42.059 0.349 0.000 0.904 201 L HN 0.380 nan 8.230 nan 0.000 0.435 202 Q N -0.229 119.531 119.800 -0.067 0.000 2.084 202 Q HA -0.190 4.145 4.340 -0.007 0.000 0.202 202 Q C 2.462 178.474 176.000 0.020 0.000 0.978 202 Q CA 1.590 57.261 55.803 -0.221 0.000 0.844 202 Q CB -0.268 28.169 28.738 -0.502 0.000 0.898 202 Q HN 0.572 nan 8.270 nan 0.000 0.426 203 A N 0.042 122.892 122.820 0.050 0.000 1.930 203 A HA -0.194 4.121 4.320 -0.007 0.000 0.217 203 A C 1.674 179.352 177.584 0.155 0.000 1.175 203 A CA 1.066 53.149 52.037 0.077 0.000 0.627 203 A CB -0.934 18.108 19.000 0.071 0.000 0.815 203 A HN 0.588 nan 8.150 nan 0.000 0.443 204 W N 1.218 122.529 121.300 0.019 0.000 2.338 204 W HA -0.146 4.512 4.660 -0.003 0.000 0.304 204 W C 2.301 178.841 176.519 0.036 0.000 1.212 204 W CA 2.392 59.753 57.345 0.026 0.000 1.264 204 W CB -0.644 28.842 29.460 0.042 0.000 1.142 204 W HN 0.286 nan 8.180 nan 0.000 0.512 205 T N -0.338 114.342 114.554 0.210 0.000 2.867 205 T HA -0.187 4.158 4.350 -0.007 0.000 0.268 205 T C 1.760 176.449 174.700 -0.017 0.000 1.057 205 T CA 1.401 63.547 62.100 0.077 0.000 1.136 205 T CB -0.272 68.758 68.868 0.270 0.000 0.874 205 T HN 0.089 nan 8.240 nan 0.000 0.466 206 R N 1.187 121.693 120.500 0.011 0.000 2.310 206 R HA 0.056 4.392 4.340 -0.007 0.000 0.202 206 R C 2.204 178.476 176.300 -0.048 0.000 0.933 206 R CA 0.554 56.643 56.100 -0.017 0.000 1.054 206 R CB 0.040 30.339 30.300 -0.001 0.000 0.985 206 R HN 0.412 nan 8.270 nan 0.000 0.489 207 S N -1.464 114.188 115.700 -0.081 0.000 2.522 207 S HA 0.073 4.539 4.470 -0.007 0.000 0.227 207 S C 1.419 175.957 174.600 -0.103 0.000 0.986 207 S CA 0.474 58.621 58.200 -0.090 0.000 0.929 207 S CB 0.419 63.551 63.200 -0.113 0.000 0.769 207 S HN 0.445 nan 8.310 nan 0.000 0.529 208 G N 0.549 109.276 108.800 -0.121 0.000 2.159 208 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.256 208 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.256 208 G C 0.881 175.703 174.900 -0.130 0.000 0.977 208 G CA 0.238 45.272 45.100 -0.110 0.000 0.652 208 G HN 1.060 nan 8.290 nan 0.000 0.531 209 A N -0.267 122.440 122.820 -0.189 0.000 1.855 209 A HA 0.591 4.906 4.320 -0.007 0.000 0.213 209 A C 1.507 178.966 177.584 -0.207 0.000 1.195 209 A CA 1.110 53.027 52.037 -0.200 0.000 0.610 209 A CB -0.124 18.699 19.000 -0.294 0.000 0.837 209 A HN 0.752 nan 8.150 nan 0.000 0.444 210 L N 0.673 121.719 121.223 -0.296 0.000 2.473 210 L HA 0.076 4.411 4.340 -0.007 0.000 0.268 210 L C 0.361 177.133 176.870 -0.163 0.000 1.215 210 L CA -0.442 54.246 54.840 -0.253 0.000 0.823 210 L CB 0.228 42.103 42.059 -0.307 0.000 1.099 210 L HN 0.463 nan 8.230 nan 0.000 0.483 211 Q N 0.937 120.659 119.800 -0.131 0.000 2.386 211 Q HA -0.097 4.239 4.340 -0.007 0.000 0.282 211 Q C 0.983 176.908 176.000 -0.126 0.000 1.050 211 Q CA 0.263 55.995 55.803 -0.118 0.000 0.918 211 Q CB 0.690 29.360 28.738 -0.113 0.000 1.266 211 Q HN 0.539 nan 8.270 nan 0.000 0.423 212 E N 2.158 122.289 120.200 -0.115 0.000 2.070 212 E HA -0.332 4.014 4.350 -0.007 0.000 0.197 212 E C 1.260 177.786 176.600 -0.123 0.000 1.004 212 E CA 1.803 58.136 56.400 -0.110 0.000 0.805 212 E CB 0.185 29.827 29.700 -0.096 0.000 0.744 212 E HN 0.628 nan 8.360 nan 0.000 0.451 213 Q N -0.214 119.510 119.800 -0.127 0.000 2.170 213 Q HA -0.127 4.208 4.340 -0.007 0.000 0.203 213 Q C 2.315 178.208 176.000 -0.177 0.000 0.976 213 Q CA 1.470 57.188 55.803 -0.142 0.000 0.858 213 Q CB 0.126 28.784 28.738 -0.133 0.000 0.907 213 Q HN 0.226 nan 8.270 nan 0.000 0.433 214 V N 0.817 120.631 119.914 -0.167 0.000 2.379 214 V HA -0.227 3.888 4.120 -0.007 0.000 0.245 214 V C 2.264 178.226 176.094 -0.221 0.000 1.044 214 V CA 1.650 63.837 62.300 -0.188 0.000 1.036 214 V CB -0.900 30.843 31.823 -0.134 0.000 0.664 214 V HN 0.390 nan 8.190 nan 0.000 0.453 215 A N 0.577 123.293 122.820 -0.173 0.000 1.883 215 A HA -0.304 4.011 4.320 -0.007 0.000 0.217 215 A C 2.032 179.511 177.584 -0.174 0.000 1.186 215 A CA 2.459 54.410 52.037 -0.145 0.000 0.624 215 A CB -0.950 17.984 19.000 -0.111 0.000 0.822 215 A HN 0.699 nan 8.150 nan 0.000 0.444 216 N N -0.653 117.938 118.700 -0.181 0.000 2.069 216 N HA -0.179 4.557 4.740 -0.007 0.000 0.191 216 N C 1.825 177.150 175.510 -0.309 0.000 1.031 216 N CA 1.239 54.174 53.050 -0.191 0.000 0.852 216 N CB -0.118 38.272 38.487 -0.163 0.000 1.018 216 N HN 0.195 nan 8.380 nan 0.000 0.423 217 K N 1.273 121.416 120.400 -0.427 0.000 2.063 217 K HA -0.058 4.257 4.320 -0.007 0.000 0.208 217 K C 1.928 177.860 176.600 -1.114 0.000 1.048 217 K CA 1.263 57.099 56.287 -0.752 0.000 0.928 217 K CB -0.285 31.734 32.500 -0.802 0.000 0.713 217 K HN 0.295 nan 8.250 nan 0.000 0.442 218 M N 0.591 119.704 119.600 -0.811 0.000 2.159 218 M HA -0.181 4.295 4.480 -0.007 0.000 0.263 218 M C 1.991 177.973 176.300 -0.530 0.000 1.063 218 M CA 1.346 56.237 55.300 -0.682 0.000 1.110 218 M CB -0.223 32.159 32.600 -0.364 0.000 1.374 218 M HN 0.017 nan 8.290 nan 0.000 0.411 219 Q N 0.576 120.230 119.800 -0.242 0.000 2.124 219 Q HA -0.164 4.172 4.340 -0.007 0.000 0.202 219 Q C 1.714 177.681 176.000 -0.054 0.000 0.977 219 Q CA 1.504 57.310 55.803 0.005 0.000 0.850 219 Q CB -0.402 28.337 28.738 0.001 0.000 0.901 219 Q HN 0.632 nan 8.270 nan 0.000 0.429 220 E N -0.746 119.314 120.200 -0.234 0.000 2.077 220 E HA -0.169 4.177 4.350 -0.007 0.000 0.193 220 E C 1.790 178.379 176.600 -0.019 0.000 0.989 220 E CA 0.741 57.040 56.400 -0.170 0.000 0.800 220 E CB -0.041 29.476 29.700 -0.305 0.000 0.746 220 E HN 0.425 nan 8.360 nan 0.000 0.452 221 W N 0.014 121.232 121.300 -0.137 0.000 2.388 221 W HA -0.046 4.610 4.660 -0.006 0.000 0.294 221 W C 1.903 178.367 176.519 -0.091 0.000 1.212 221 W CA 0.547 57.809 57.345 -0.139 0.000 1.271 221 W CB -1.089 28.200 29.460 -0.286 0.000 1.126 221 W HN 0.104 nan 8.180 nan 0.000 0.535 222 F N 0.720 120.785 119.950 0.192 0.000 2.186 222 F HA -0.209 4.313 4.527 -0.008 0.000 0.299 222 F C 2.423 178.278 175.800 0.092 0.000 1.090 222 F CA 1.374 59.442 58.000 0.113 0.000 1.307 222 F CB -0.467 38.571 39.000 0.064 0.000 1.019 222 F HN -0.144 nan 8.300 nan 0.000 0.489 223 E N 0.613 120.964 120.200 0.252 0.000 2.051 223 E HA -0.160 4.186 4.350 -0.007 0.000 0.192 223 E C 2.064 178.749 176.600 0.141 0.000 0.991 223 E CA 1.813 58.307 56.400 0.157 0.000 0.799 223 E CB -0.390 29.370 29.700 0.100 0.000 0.748 223 E HN 0.082 nan 8.360 nan 0.000 0.449 224 S N -0.617 115.178 115.700 0.158 0.000 2.419 224 S HA 0.137 4.602 4.470 -0.007 0.000 0.233 224 S C 0.682 175.365 174.600 0.139 0.000 1.016 224 S CA 0.864 59.149 58.200 0.141 0.000 0.974 224 S CB -0.439 62.861 63.200 0.166 0.000 0.786 224 S HN 0.650 nan 8.310 nan 0.000 0.492 225 G N 0.955 109.862 108.800 0.177 0.000 3.225 225 G HA2 -0.113 3.842 3.960 -0.007 0.000 0.686 225 G HA3 -0.113 3.842 3.960 -0.007 0.000 0.686 225 G C -0.760 174.247 174.900 0.180 0.000 1.105 225 G CA -0.971 44.230 45.100 0.169 0.000 0.831 225 G HN 0.288 nan 8.290 nan 0.000 0.578 226 L N 2.461 123.808 121.223 0.207 0.000 2.417 226 L HA 0.487 4.823 4.340 -0.007 0.000 0.268 226 L C 0.731 177.710 176.870 0.182 0.000 1.158 226 L CA -0.514 54.451 54.840 0.207 0.000 0.819 226 L CB 0.874 43.070 42.059 0.229 0.000 1.112 226 L HN 0.578 nan 8.230 nan 0.000 0.458 227 Q N 1.535 121.461 119.800 0.210 0.000 2.496 227 Q HA 0.397 4.732 4.340 -0.007 0.000 0.286 227 Q C -1.080 175.089 176.000 0.282 0.000 1.103 227 Q CA -0.878 55.047 55.803 0.203 0.000 0.813 227 Q CB 2.011 30.856 28.738 0.179 0.000 1.444 227 Q HN 0.509 nan 8.270 nan 0.000 0.443 228 Q N 0.338 120.298 119.800 0.266 0.000 2.373 228 Q HA 0.114 4.449 4.340 -0.007 0.000 0.255 228 Q C -0.882 175.463 176.000 0.575 0.000 0.980 228 Q CA 0.089 56.113 55.803 0.369 0.000 0.882 228 Q CB 0.764 29.665 28.738 0.270 0.000 1.249 228 Q HN 0.421 nan 8.270 nan 0.000 0.438 229 W N 3.623 125.143 121.300 0.367 0.000 2.376 229 W HA 0.149 4.806 4.660 -0.006 0.000 0.312 229 W C -0.821 175.761 176.519 0.105 0.000 1.060 229 W CA -1.250 56.217 57.345 0.204 0.000 1.221 229 W CB 0.829 30.244 29.460 -0.076 0.000 1.281 229 W HN 0.482 nan 8.180 nan 0.000 0.456 230 D N 6.330 126.624 120.400 -0.177 0.000 2.342 230 D HA 0.002 4.638 4.640 -0.007 0.000 0.260 230 D C 0.900 176.733 176.300 -0.777 0.000 1.278 230 D CA 0.162 53.689 54.000 -0.789 0.000 0.910 230 D CB 0.206 40.615 40.800 -0.652 0.000 1.079 230 D HN 0.544 nan 8.370 nan 0.000 0.496 231 I N 0.922 121.116 120.570 -0.627 0.000 3.941 231 I HA 0.218 4.384 4.170 -0.007 0.000 0.335 231 I C -0.009 176.007 176.117 -0.168 0.000 1.402 231 I CA -0.575 60.421 61.300 -0.508 0.000 1.112 231 I CB 0.027 37.741 38.000 -0.476 0.000 1.043 231 I HN 0.124 nan 8.210 nan 0.000 0.395 232 S N 0.978 116.554 115.700 -0.207 0.000 2.568 232 S HA 0.736 5.201 4.470 -0.007 0.000 0.302 232 S C -0.376 174.006 174.600 -0.364 0.000 1.082 232 S CA -0.814 57.259 58.200 -0.211 0.000 1.009 232 S CB 2.454 65.574 63.200 -0.133 0.000 1.069 232 S HN 0.229 nan 8.310 nan 0.000 0.500 233 R N 1.338 121.584 120.500 -0.422 0.000 2.673 233 R HA 0.464 4.799 4.340 -0.007 0.000 0.281 233 R C -1.531 174.559 176.300 -0.351 0.000 0.991 233 R CA -0.519 55.296 56.100 -0.475 0.000 0.896 233 R CB 1.571 31.369 30.300 -0.837 0.000 1.201 233 R HN 0.772 nan 8.270 nan 0.000 0.457 234 D N 0.639 120.909 120.400 -0.215 0.000 2.329 234 D HA 0.396 5.031 4.640 -0.007 0.000 0.246 234 D C 0.109 176.488 176.300 0.133 0.000 1.111 234 D CA -0.041 53.956 54.000 -0.004 0.000 0.941 234 D CB 0.890 41.740 40.800 0.083 0.000 1.169 234 D HN 0.534 nan 8.370 nan 0.000 0.441 235 A N 1.851 124.811 122.820 0.234 0.000 2.425 235 A HA 0.365 4.680 4.320 -0.007 0.000 0.242 235 A C -2.045 175.641 177.584 0.171 0.000 1.077 235 A CA -0.928 51.228 52.037 0.199 0.000 0.781 235 A CB -0.175 19.006 19.000 0.302 0.000 1.020 235 A HN 0.441 nan 8.150 nan 0.000 0.494 236 P HA 0.386 nan 4.420 nan 0.000 0.279 236 P C -1.358 175.926 177.300 -0.026 0.000 1.239 236 P CA 0.316 63.419 63.100 0.006 0.000 0.789 236 P CB 0.622 32.312 31.700 -0.017 0.000 0.933 237 Y N 2.010 122.050 120.300 -0.433 0.000 2.521 237 Y HA 0.404 4.949 4.550 -0.009 0.000 0.328 237 Y C -1.747 173.827 175.900 -0.543 0.000 1.151 237 Y CA -1.197 56.602 58.100 -0.502 0.000 1.054 237 Y CB 1.588 39.665 38.460 -0.638 0.000 1.338 237 Y HN 0.227 nan 8.280 nan 0.000 0.453 238 F N 5.349 124.823 119.950 -0.794 0.000 2.334 238 F HA 0.739 5.266 4.527 -0.000 0.000 0.365 238 F C 0.043 175.428 175.800 -0.693 0.000 1.124 238 F CA 0.156 57.798 58.000 -0.597 0.000 1.166 238 F CB 0.128 38.831 39.000 -0.496 0.000 1.355 238 F HN 0.606 nan 8.300 nan 0.000 0.532 239 G N 4.182 112.469 108.800 -0.855 0.000 2.500 239 G HA2 0.252 4.208 3.960 -0.007 0.000 0.299 239 G HA3 0.252 4.208 3.960 -0.007 0.000 0.299 239 G C -1.722 172.984 174.900 -0.323 0.000 1.242 239 G CA -0.897 43.558 45.100 -1.075 0.000 0.859 239 G HN 0.254 nan 8.290 nan 0.000 0.481 240 F N 1.801 121.723 119.950 -0.047 0.000 2.410 240 F HA 0.364 4.906 4.527 0.024 0.000 0.349 240 F C 0.788 176.535 175.800 -0.089 0.000 1.117 240 F CA -0.678 57.362 58.000 0.067 0.000 1.104 240 F CB 1.383 40.523 39.000 0.232 0.000 1.122 240 F HN 0.244 nan 8.300 nan 0.000 0.483 241 E N 3.721 123.856 120.200 -0.109 0.000 2.392 241 E HA 0.161 4.506 4.350 -0.007 0.000 0.264 241 E C -0.346 175.848 176.600 -0.677 0.000 1.024 241 E CA -0.218 55.800 56.400 -0.636 0.000 0.903 241 E CB 1.232 30.598 29.700 -0.557 0.000 0.963 241 E HN 0.471 nan 8.360 nan 0.000 0.432 242 I N 4.432 124.457 120.570 -0.908 0.000 2.416 242 I HA 0.115 4.280 4.170 -0.007 0.000 0.288 242 I C -2.050 173.730 176.117 -0.563 0.000 1.051 242 I CA -2.186 58.467 61.300 -1.078 0.000 1.375 242 I CB 0.491 37.782 38.000 -1.181 0.000 1.407 242 I HN 0.172 nan 8.210 nan 0.000 0.516 243 P HA 0.013 nan 4.420 nan 0.000 0.264 243 P C -0.205 177.014 177.300 -0.136 0.000 1.183 243 P CA 0.471 63.479 63.100 -0.153 0.000 0.763 243 P CB 0.166 31.864 31.700 -0.003 0.000 0.807 244 N N 0.293 118.931 118.700 -0.103 0.000 2.828 244 N HA -0.225 4.510 4.740 -0.007 0.000 0.248 244 N C -0.273 175.194 175.510 -0.071 0.000 1.044 244 N CA 0.848 53.859 53.050 -0.066 0.000 0.851 244 N CB -1.444 37.027 38.487 -0.026 0.000 1.136 244 N HN 0.498 nan 8.380 nan 0.000 0.572 245 A N -0.220 122.517 122.820 -0.138 0.000 3.159 245 A HA 0.504 4.820 4.320 -0.007 0.000 0.330 245 A C -2.562 174.942 177.584 -0.133 0.000 1.032 245 A CA -1.113 50.872 52.037 -0.087 0.000 0.841 245 A CB 0.612 19.547 19.000 -0.108 0.000 1.093 245 A HN -0.070 nan 8.150 nan 0.000 0.478 246 P HA 0.211 nan 4.420 nan 0.000 0.263 246 P C 1.257 178.498 177.300 -0.098 0.000 1.175 246 P CA 2.230 65.265 63.100 -0.109 0.000 0.761 246 P CB 0.674 32.340 31.700 -0.056 0.000 0.794 247 G N 1.200 109.923 108.800 -0.127 0.000 2.184 247 G HA2 -0.222 3.733 3.960 -0.007 0.000 0.264 247 G HA3 -0.222 3.733 3.960 -0.007 0.000 0.264 247 G C 0.013 174.888 174.900 -0.040 0.000 0.975 247 G CA 0.008 45.090 45.100 -0.029 0.000 0.642 247 G HN 0.514 nan 8.290 nan 0.000 0.536 248 K N -0.229 120.040 120.400 -0.218 0.000 2.207 248 K HA 0.722 5.038 4.320 -0.007 0.000 0.255 248 K C -0.907 175.410 176.600 -0.472 0.000 0.941 248 K CA -0.643 55.523 56.287 -0.202 0.000 0.825 248 K CB 1.728 34.182 32.500 -0.077 0.000 1.119 248 K HN 0.203 nan 8.250 nan 0.000 0.430 249 Y N 0.158 120.248 120.300 -0.351 0.000 2.570 249 Y HA 0.408 4.957 4.550 -0.002 0.000 0.345 249 Y C 0.078 175.722 175.900 -0.426 0.000 1.014 249 Y CA -1.096 56.766 58.100 -0.397 0.000 1.063 249 Y CB 1.183 39.495 38.460 -0.247 0.000 1.272 249 Y HN 0.373 nan 8.280 nan 0.000 0.477 250 F N 1.762 121.685 119.950 -0.046 0.000 2.495 250 F HA 0.082 4.592 4.527 -0.028 0.000 0.365 250 F C 0.219 175.987 175.800 -0.053 0.000 1.090 250 F CA -0.469 57.473 58.000 -0.097 0.000 1.235 250 F CB 0.278 39.251 39.000 -0.044 0.000 1.119 250 F HN 0.422 nan 8.300 nan 0.000 0.562 251 Y N 3.881 124.163 120.300 -0.030 0.000 2.610 251 Y HA 0.003 4.548 4.550 -0.009 0.000 0.332 251 Y C 1.112 177.083 175.900 0.119 0.000 1.201 251 Y CA -0.231 57.844 58.100 -0.043 0.000 1.465 251 Y CB 0.626 39.009 38.460 -0.127 0.000 1.283 251 Y HN 0.469 nan 8.280 nan 0.000 0.563 252 V N 7.256 127.089 119.914 -0.136 0.000 2.317 252 V HA -0.329 3.786 4.120 -0.007 0.000 0.251 252 V C 1.584 177.391 176.094 -0.480 0.000 1.065 252 V CA 2.452 64.591 62.300 -0.268 0.000 1.049 252 V CB -0.724 30.960 31.823 -0.232 0.000 0.651 252 V HN 0.956 nan 8.190 nan 0.000 0.450 253 W N -0.976 119.862 121.300 -0.771 0.000 2.611 253 W HA -0.000 4.654 4.660 -0.009 0.000 0.251 253 W C 2.212 178.724 176.519 -0.011 0.000 1.265 253 W CA 0.695 57.837 57.345 -0.337 0.000 1.295 253 W CB 0.073 29.487 29.460 -0.077 0.000 1.129 253 W HN 0.225 nan 8.180 nan 0.000 0.630 254 L N 1.091 122.354 121.223 0.066 0.000 2.068 254 L HA -0.128 4.208 4.340 -0.007 0.000 0.204 254 L C 1.712 178.539 176.870 -0.073 0.000 1.076 254 L CA 2.693 57.538 54.840 0.008 0.000 0.753 254 L CB -1.241 40.698 42.059 -0.199 0.000 0.910 254 L HN 0.098 nan 8.230 nan 0.000 0.439 255 D N -0.491 119.835 120.400 -0.123 0.000 2.323 255 D HA -0.033 4.603 4.640 -0.007 0.000 0.209 255 D C 1.910 178.051 176.300 -0.264 0.000 0.973 255 D CA 0.911 54.831 54.000 -0.133 0.000 0.874 255 D CB 0.027 40.838 40.800 0.018 0.000 0.930 255 D HN 0.244 nan 8.370 nan 0.000 0.521 256 A N 1.933 124.525 122.820 -0.379 0.000 1.851 256 A HA -0.088 4.228 4.320 -0.007 0.000 0.216 256 A C 0.238 177.378 177.584 -0.741 0.000 1.195 256 A CA 1.831 53.511 52.037 -0.596 0.000 0.622 256 A CB -1.764 16.730 19.000 -0.844 0.000 0.831 256 A HN 0.364 nan 8.150 nan 0.000 0.444 257 P HA -0.067 nan 4.420 nan 0.000 0.221 257 P C 1.388 178.080 177.300 -1.012 0.000 1.150 257 P CA 0.867 63.194 63.100 -1.289 0.000 0.800 257 P CB -0.199 30.532 31.700 -1.615 0.000 0.787 258 I N -0.104 120.149 120.570 -0.529 0.000 2.614 258 I HA -0.107 4.059 4.170 -0.007 0.000 0.258 258 I C 2.553 178.548 176.117 -0.202 0.000 1.189 258 I CA 1.265 62.455 61.300 -0.184 0.000 1.462 258 I CB -1.094 36.852 38.000 -0.090 0.000 1.092 258 I HN -0.007 nan 8.210 nan 0.000 0.442 259 G N 0.329 108.926 108.800 -0.338 0.000 2.462 259 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.220 259 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.220 259 G C 1.474 176.297 174.900 -0.129 0.000 1.121 259 G CA 0.528 45.468 45.100 -0.266 0.000 0.758 259 G HN 0.379 nan 8.290 nan 0.000 0.559 260 Y N 0.180 120.424 120.300 -0.094 0.000 2.145 260 Y HA -0.121 4.424 4.550 -0.008 0.000 0.286 260 Y C 3.110 179.090 175.900 0.134 0.000 1.145 260 Y CA 1.128 59.275 58.100 0.079 0.000 1.148 260 Y CB -0.193 38.399 38.460 0.221 0.000 0.981 260 Y HN 0.131 nan 8.280 nan 0.000 0.507 261 M N -0.525 119.120 119.600 0.075 0.000 2.132 261 M HA -0.122 4.354 4.480 -0.007 0.000 0.263 261 M C 2.547 178.909 176.300 0.103 0.000 1.065 261 M CA 1.654 56.840 55.300 -0.191 0.000 1.122 261 M CB -0.749 31.509 32.600 -0.570 0.000 1.365 261 M HN 0.363 nan 8.290 nan 0.000 0.411 262 G N -0.629 108.193 108.800 0.036 0.000 2.422 262 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.218 262 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.218 262 G C 1.635 176.609 174.900 0.123 0.000 1.146 262 G CA 1.258 46.390 45.100 0.053 0.000 0.769 262 G HN 0.456 nan 8.290 nan 0.000 0.547 263 S N -0.648 115.157 115.700 0.176 0.000 2.383 263 S HA -0.054 4.411 4.470 -0.007 0.000 0.227 263 S C 2.017 176.715 174.600 0.163 0.000 1.026 263 S CA 1.070 59.358 58.200 0.147 0.000 0.981 263 S CB -0.348 62.949 63.200 0.162 0.000 0.818 263 S HN 0.301 nan 8.310 nan 0.000 0.472 264 F N 2.291 122.336 119.950 0.158 0.000 2.206 264 F HA 0.187 4.708 4.527 -0.010 0.000 0.298 264 F C 2.150 178.084 175.800 0.223 0.000 1.090 264 F CA 1.557 59.689 58.000 0.221 0.000 1.323 264 F CB -0.476 38.761 39.000 0.395 0.000 1.028 264 F HN 0.159 nan 8.300 nan 0.000 0.492 265 K N 0.291 120.806 120.400 0.191 0.000 2.057 265 K HA -0.276 4.040 4.320 -0.007 0.000 0.207 265 K C 2.064 178.544 176.600 -0.200 0.000 1.049 265 K CA 1.783 58.003 56.287 -0.112 0.000 0.931 265 K CB -0.447 31.812 32.500 -0.400 0.000 0.714 265 K HN 0.285 nan 8.250 nan 0.000 0.440 266 N N 0.540 119.114 118.700 -0.210 0.000 2.104 266 N HA -0.217 4.519 4.740 -0.007 0.000 0.190 266 N C 1.745 177.106 175.510 -0.248 0.000 1.024 266 N CA 1.369 54.229 53.050 -0.316 0.000 0.853 266 N CB -0.224 37.825 38.487 -0.730 0.000 1.008 266 N HN 0.216 nan 8.380 nan 0.000 0.424 267 L N 0.250 121.341 121.223 -0.220 0.000 2.017 267 L HA -0.100 4.236 4.340 -0.007 0.000 0.208 267 L C 2.169 178.914 176.870 -0.209 0.000 1.073 267 L CA 1.575 56.309 54.840 -0.177 0.000 0.745 267 L CB -1.081 40.899 42.059 -0.132 0.000 0.894 267 L HN 0.343 nan 8.230 nan 0.000 0.432 268 C N -0.031 119.076 119.300 -0.321 0.000 2.432 268 C HA -0.147 4.308 4.460 -0.007 0.000 0.277 268 C C 2.365 177.275 174.990 -0.133 0.000 1.249 268 C CA 0.865 59.736 59.018 -0.245 0.000 1.725 268 C CB -1.146 26.442 27.740 -0.255 0.000 2.028 268 C HN 0.589 nan 8.230 nan 0.000 0.477 269 D N 0.701 121.019 120.400 -0.137 0.000 2.144 269 D HA -0.115 4.521 4.640 -0.007 0.000 0.199 269 D C 2.168 178.424 176.300 -0.074 0.000 0.984 269 D CA 1.127 55.068 54.000 -0.098 0.000 0.834 269 D CB -0.442 40.291 40.800 -0.112 0.000 0.955 269 D HN 0.543 nan 8.370 nan 0.000 0.465 270 K N 0.262 120.612 120.400 -0.084 0.000 2.148 270 K HA 0.003 4.319 4.320 -0.007 0.000 0.204 270 K C 2.021 178.602 176.600 -0.032 0.000 1.050 270 K CA 0.591 56.847 56.287 -0.052 0.000 0.942 270 K CB 0.082 32.550 32.500 -0.053 0.000 0.724 270 K HN 0.051 nan 8.250 nan 0.000 0.446 271 R N -0.439 120.038 120.500 -0.039 0.000 2.275 271 R HA 0.010 4.345 4.340 -0.007 0.000 0.199 271 R C 0.932 177.227 176.300 -0.008 0.000 0.989 271 R CA 0.573 56.664 56.100 -0.016 0.000 1.016 271 R CB 0.306 30.596 30.300 -0.017 0.000 0.918 271 R HN 0.344 nan 8.270 nan 0.000 0.473 272 G N 1.775 110.565 108.800 -0.017 0.000 2.160 272 G HA2 -0.261 3.694 3.960 -0.007 0.000 0.251 272 G HA3 -0.261 3.694 3.960 -0.007 0.000 0.251 272 G C -0.506 174.396 174.900 0.004 0.000 1.008 272 G CA 0.287 45.384 45.100 -0.006 0.000 0.724 272 G HN 0.364 nan 8.290 nan 0.000 0.514 273 D N 0.698 121.097 120.400 -0.002 0.000 2.347 273 D HA 0.486 5.122 4.640 -0.007 0.000 0.235 273 D C 1.512 177.831 176.300 0.032 0.000 1.149 273 D CA 0.235 54.247 54.000 0.021 0.000 0.850 273 D CB 0.762 41.571 40.800 0.014 0.000 1.061 273 D HN 0.282 nan 8.370 nan 0.000 0.487 274 S N 1.699 117.430 115.700 0.052 0.000 2.577 274 S HA 0.027 4.493 4.470 -0.007 0.000 0.219 274 S C 1.412 176.079 174.600 0.112 0.000 0.962 274 S CA 0.293 58.533 58.200 0.066 0.000 0.921 274 S CB -0.042 63.187 63.200 0.048 0.000 0.789 274 S HN 0.356 nan 8.310 nan 0.000 0.497 275 V N -2.851 117.143 119.914 0.133 0.000 3.484 275 V HA 0.302 4.417 4.120 -0.007 0.000 0.252 275 V C 1.900 178.141 176.094 0.245 0.000 1.282 275 V CA 0.671 63.072 62.300 0.168 0.000 1.104 275 V CB -0.485 31.416 31.823 0.130 0.000 0.868 275 V HN 0.313 nan 8.190 nan 0.000 0.457 276 S N 0.862 116.724 115.700 0.270 0.000 2.399 276 S HA -0.059 4.406 4.470 -0.007 0.000 0.231 276 S C 1.534 176.501 174.600 0.611 0.000 1.022 276 S CA 2.047 60.503 58.200 0.427 0.000 0.983 276 S CB -0.574 62.850 63.200 0.374 0.000 0.803 276 S HN 0.707 nan 8.310 nan 0.000 0.480 277 F N 2.880 123.051 119.950 0.370 0.000 2.069 277 F HA -0.185 4.343 4.527 0.002 0.000 0.298 277 F C 1.930 178.098 175.800 0.612 0.000 1.113 277 F CA 1.700 60.031 58.000 0.551 0.000 1.214 277 F CB -0.342 38.831 39.000 0.289 0.000 0.978 277 F HN 0.107 nan 8.300 nan 0.000 0.474 278 D N 0.212 120.933 120.400 0.535 0.000 2.144 278 D HA -0.161 4.475 4.640 -0.007 0.000 0.200 278 D C 2.113 178.565 176.300 0.253 0.000 0.978 278 D CA 1.449 55.678 54.000 0.383 0.000 0.833 278 D CB -0.441 40.550 40.800 0.317 0.000 0.961 278 D HN 0.516 nan 8.370 nan 0.000 0.470 279 E N -0.549 119.803 120.200 0.253 0.000 2.153 279 E HA -0.177 4.169 4.350 -0.007 0.000 0.194 279 E C 1.622 178.217 176.600 -0.009 0.000 0.988 279 E CA 0.761 57.231 56.400 0.117 0.000 0.811 279 E CB -0.069 29.702 29.700 0.119 0.000 0.746 279 E HN 0.426 nan 8.360 nan 0.000 0.466 280 Y N -1.895 118.387 120.300 -0.029 0.000 2.476 280 Y HA -0.031 4.513 4.550 -0.009 0.000 0.283 280 Y C 1.275 176.821 175.900 -0.591 0.000 1.109 280 Y CA 0.508 58.405 58.100 -0.338 0.000 1.246 280 Y CB 0.209 38.382 38.460 -0.477 0.000 1.068 280 Y HN 0.072 nan 8.280 nan 0.000 0.552 281 W N 0.888 122.154 121.300 -0.056 0.000 3.058 281 W HA 0.187 4.850 4.660 0.005 0.000 0.306 281 W C 0.519 177.121 176.519 0.139 0.000 1.188 281 W CA -0.485 56.829 57.345 -0.051 0.000 1.651 281 W CB 0.162 29.446 29.460 -0.294 0.000 1.051 281 W HN -0.286 nan 8.180 nan 0.000 0.592 282 K N 1.149 121.699 120.400 0.251 0.000 2.319 282 K HA 0.134 4.449 4.320 -0.007 0.000 0.265 282 K C 0.785 177.429 176.600 0.075 0.000 1.000 282 K CA -0.081 56.302 56.287 0.160 0.000 0.943 282 K CB 0.872 33.434 32.500 0.104 0.000 0.950 282 K HN -0.006 nan 8.250 nan 0.000 0.485 283 K N 0.726 121.145 120.400 0.031 0.000 2.113 283 K HA -0.174 4.142 4.320 -0.007 0.000 0.208 283 K C 0.985 177.576 176.600 -0.016 0.000 1.047 283 K CA 2.043 58.333 56.287 0.004 0.000 0.928 283 K CB -0.170 32.323 32.500 -0.012 0.000 0.716 283 K HN 0.813 nan 8.250 nan 0.000 0.446 284 D N 0.308 120.699 120.400 -0.016 0.000 2.460 284 D HA -0.028 4.608 4.640 -0.007 0.000 0.229 284 D C -0.188 176.082 176.300 -0.050 0.000 1.170 284 D CA -0.058 53.925 54.000 -0.029 0.000 0.827 284 D CB 0.258 41.047 40.800 -0.018 0.000 0.973 284 D HN -0.146 nan 8.370 nan 0.000 0.496 285 S N 0.425 116.082 115.700 -0.071 0.000 2.560 285 S HA 0.070 4.536 4.470 -0.007 0.000 0.284 285 S C 1.344 175.853 174.600 -0.152 0.000 1.327 285 S CA 0.131 58.256 58.200 -0.125 0.000 1.055 285 S CB 0.939 64.031 63.200 -0.180 0.000 0.868 285 S HN 0.379 nan 8.310 nan 0.000 0.506 286 T N 1.840 116.289 114.554 -0.175 0.000 3.092 286 T HA 0.535 4.881 4.350 -0.007 0.000 0.258 286 T C 0.459 175.021 174.700 -0.230 0.000 1.031 286 T CA 0.048 62.050 62.100 -0.165 0.000 0.925 286 T CB 0.032 68.827 68.868 -0.122 0.000 1.036 286 T HN 0.701 nan 8.240 nan 0.000 0.544 287 A N 1.231 123.846 122.820 -0.342 0.000 2.271 287 A HA 0.625 4.941 4.320 -0.007 0.000 0.288 287 A C -0.098 177.267 177.584 -0.364 0.000 1.094 287 A CA -0.742 51.026 52.037 -0.447 0.000 0.828 287 A CB 0.527 18.991 19.000 -0.893 0.000 1.091 287 A HN 0.526 nan 8.150 nan 0.000 0.493 288 E N -0.493 119.521 120.200 -0.310 0.000 2.204 288 E HA 0.484 4.829 4.350 -0.007 0.000 0.276 288 E C -1.405 174.873 176.600 -0.537 0.000 0.974 288 E CA -0.552 55.604 56.400 -0.407 0.000 0.815 288 E CB 1.920 31.486 29.700 -0.223 0.000 1.119 288 E HN 0.415 nan 8.360 nan 0.000 0.393 289 L N 3.721 124.454 121.223 -0.816 0.000 2.349 289 L HA 0.436 4.772 4.340 -0.007 0.000 0.278 289 L C -1.952 174.302 176.870 -1.028 0.000 0.996 289 L CA -0.437 53.941 54.840 -0.770 0.000 0.825 289 L CB 0.593 42.223 42.059 -0.714 0.000 1.243 289 L HN 0.476 nan 8.230 nan 0.000 0.412 290 Y N 3.159 123.171 120.300 -0.479 0.000 2.442 290 Y HA 0.536 5.082 4.550 -0.006 0.000 0.344 290 Y C -0.669 174.871 175.900 -0.600 0.000 0.976 290 Y CA -0.636 57.067 58.100 -0.662 0.000 1.040 290 Y CB 1.876 39.980 38.460 -0.593 0.000 1.228 290 Y HN 0.585 nan 8.280 nan 0.000 0.451 291 H N 2.712 121.609 119.070 -0.290 0.000 2.539 291 H HA 0.377 4.928 4.556 -0.008 0.000 0.332 291 H C -1.433 173.751 175.328 -0.240 0.000 1.031 291 H CA -0.784 55.148 56.048 -0.193 0.000 1.206 291 H CB 1.165 30.860 29.762 -0.112 0.000 1.446 291 H HN 0.492 nan 8.280 nan 0.000 0.496 292 F N 4.911 124.906 119.950 0.074 0.000 2.411 292 F HA 0.355 4.877 4.527 -0.008 0.000 0.355 292 F C 0.400 176.228 175.800 0.046 0.000 1.117 292 F CA -0.580 57.474 58.000 0.090 0.000 1.139 292 F CB 0.569 39.641 39.000 0.120 0.000 1.120 292 F HN 0.386 nan 8.300 nan 0.000 0.493 293 I N -0.160 120.476 120.570 0.110 0.000 3.195 293 I HA 0.887 5.052 4.170 -0.007 0.000 0.313 293 I C -0.214 175.695 176.117 -0.346 0.000 1.237 293 I CA -1.252 60.018 61.300 -0.050 0.000 0.963 293 I CB 1.826 39.663 38.000 -0.272 0.000 1.278 293 I HN 0.542 nan 8.210 nan 0.000 0.460 294 G N 1.355 109.968 108.800 -0.313 0.000 2.476 294 G HA2 0.318 4.274 3.960 -0.007 0.000 0.286 294 G HA3 0.318 4.274 3.960 -0.007 0.000 0.286 294 G C 0.419 175.215 174.900 -0.174 0.000 1.177 294 G CA -0.677 44.128 45.100 -0.492 0.000 0.870 294 G HN 0.935 nan 8.290 nan 0.000 0.528 295 K N -0.393 119.887 120.400 -0.199 0.000 2.515 295 K HA -0.079 4.236 4.320 -0.007 0.000 0.196 295 K C 0.850 177.524 176.600 0.122 0.000 1.038 295 K CA 1.409 57.646 56.287 -0.084 0.000 0.967 295 K CB 0.134 32.501 32.500 -0.221 0.000 0.780 295 K HN 0.505 nan 8.250 nan 0.000 0.483 296 D N 1.893 122.451 120.400 0.262 0.000 2.355 296 D HA -0.090 4.545 4.640 -0.007 0.000 0.218 296 D C 1.437 177.925 176.300 0.313 0.000 1.004 296 D CA 0.284 54.482 54.000 0.330 0.000 0.880 296 D CB -0.138 40.901 40.800 0.399 0.000 0.911 296 D HN 0.652 nan 8.370 nan 0.000 0.528 297 I N -2.953 117.797 120.570 0.301 0.000 3.658 297 I HA 0.247 4.412 4.170 -0.007 0.000 0.328 297 I C 0.728 177.077 176.117 0.387 0.000 1.567 297 I CA -0.496 61.046 61.300 0.402 0.000 1.078 297 I CB 0.718 38.990 38.000 0.454 0.000 1.267 297 I HN -0.306 nan 8.210 nan 0.000 0.495 298 V N 0.582 120.651 119.914 0.258 0.000 2.548 298 V HA -0.244 3.872 4.120 -0.007 0.000 0.249 298 V C 2.255 178.425 176.094 0.126 0.000 1.055 298 V CA 1.940 64.386 62.300 0.243 0.000 1.065 298 V CB -0.760 31.231 31.823 0.281 0.000 0.681 298 V HN 0.630 nan 8.190 nan 0.000 0.462 299 Y N 0.369 120.470 120.300 -0.331 0.000 2.165 299 Y HA -0.281 4.264 4.550 -0.009 0.000 0.286 299 Y C 2.171 177.522 175.900 -0.916 0.000 1.155 299 Y CA 2.094 59.590 58.100 -1.007 0.000 1.164 299 Y CB -0.300 37.227 38.460 -1.556 0.000 0.978 299 Y HN 0.267 nan 8.280 nan 0.000 0.513 300 F N -1.466 118.261 119.950 -0.371 0.000 2.146 300 F HA -0.196 4.326 4.527 -0.009 0.000 0.298 300 F C 2.135 177.815 175.800 -0.200 0.000 1.096 300 F CA 1.847 59.628 58.000 -0.366 0.000 1.275 300 F CB -0.738 37.893 39.000 -0.616 0.000 1.008 300 F HN 0.109 nan 8.300 nan 0.000 0.480 301 H N -1.284 117.873 119.070 0.147 0.000 2.512 301 H HA 0.003 4.555 4.556 -0.006 0.000 0.279 301 H C 2.235 177.729 175.328 0.277 0.000 0.999 301 H CA 1.257 57.453 56.048 0.246 0.000 1.283 301 H CB -0.087 29.808 29.762 0.222 0.000 1.421 301 H HN 0.191 nan 8.280 nan 0.000 0.554 302 S N -1.050 114.787 115.700 0.228 0.000 2.502 302 S HA 0.147 4.612 4.470 -0.007 0.000 0.215 302 S C 1.447 176.062 174.600 0.025 0.000 1.009 302 S CA -0.010 58.353 58.200 0.272 0.000 0.908 302 S CB 0.316 63.683 63.200 0.278 0.000 0.801 302 S HN 0.251 nan 8.310 nan 0.000 0.505 303 L N -1.237 119.829 121.223 -0.263 0.000 2.777 303 L HA 0.400 4.735 4.340 -0.007 0.000 0.172 303 L C 1.921 178.664 176.870 -0.211 0.000 1.179 303 L CA 0.200 54.807 54.840 -0.389 0.000 0.859 303 L CB -0.572 40.932 42.059 -0.924 0.000 1.269 303 L HN 0.121 nan 8.230 nan 0.000 0.511 304 F N 0.021 119.846 119.950 -0.208 0.000 2.095 304 F HA -0.273 4.251 4.527 -0.005 0.000 0.298 304 F C 2.403 178.216 175.800 0.022 0.000 1.104 304 F CA 1.303 59.237 58.000 -0.108 0.000 1.232 304 F CB -1.151 37.581 39.000 -0.447 0.000 0.987 304 F HN 0.240 nan 8.300 nan 0.000 0.475 305 W N 2.433 123.740 121.300 0.011 0.000 2.332 305 W HA -0.208 4.444 4.660 -0.015 0.000 0.321 305 W C -0.790 175.663 176.519 -0.110 0.000 1.219 305 W CA 1.309 58.634 57.345 -0.033 0.000 1.277 305 W CB -1.416 28.035 29.460 -0.015 0.000 1.161 305 W HN -0.005 nan 8.180 nan 0.000 0.476 306 P HA -0.151 nan 4.420 nan 0.000 0.217 306 P C 1.456 178.474 177.300 -0.469 0.000 1.150 306 P CA 2.930 65.692 63.100 -0.563 0.000 0.832 306 P CB -0.492 30.689 31.700 -0.864 0.000 0.787 307 A N -0.991 121.595 122.820 -0.391 0.000 1.898 307 A HA -0.174 4.142 4.320 -0.007 0.000 0.216 307 A C 2.189 179.391 177.584 -0.636 0.000 1.181 307 A CA 1.733 53.358 52.037 -0.687 0.000 0.620 307 A CB -1.436 17.220 19.000 -0.575 0.000 0.819 307 A HN 0.087 nan 8.150 nan 0.000 0.442 308 M N -0.610 118.769 119.600 -0.368 0.000 2.080 308 M HA -0.135 4.341 4.480 -0.007 0.000 0.260 308 M C 2.120 178.298 176.300 -0.204 0.000 1.068 308 M CA 1.491 56.582 55.300 -0.349 0.000 1.109 308 M CB -0.527 31.952 32.600 -0.202 0.000 1.342 308 M HN 0.377 nan 8.290 nan 0.000 0.405 309 L N -0.510 120.531 121.223 -0.303 0.000 2.017 309 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 309 L C 2.475 179.326 176.870 -0.031 0.000 1.073 309 L CA 1.335 56.065 54.840 -0.183 0.000 0.745 309 L CB -0.641 41.170 42.059 -0.413 0.000 0.894 309 L HN 0.272 nan 8.230 nan 0.000 0.432 310 E N 0.511 120.637 120.200 -0.123 0.000 2.058 310 E HA -0.196 4.149 4.350 -0.007 0.000 0.194 310 E C 2.091 178.778 176.600 0.145 0.000 0.997 310 E CA 1.551 57.953 56.400 0.003 0.000 0.801 310 E CB -0.354 29.358 29.700 0.019 0.000 0.746 310 E HN 0.361 nan 8.360 nan 0.000 0.450 311 G N -0.916 107.970 108.800 0.144 0.000 2.598 311 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.215 311 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.215 311 G C 1.260 176.359 174.900 0.331 0.000 1.131 311 G CA 0.877 46.191 45.100 0.357 0.000 0.785 311 G HN 0.363 nan 8.290 nan 0.000 0.539 312 S N -1.012 114.814 115.700 0.211 0.000 2.593 312 S HA 0.193 4.658 4.470 -0.007 0.000 0.236 312 S C 0.719 175.323 174.600 0.006 0.000 0.991 312 S CA 0.077 58.394 58.200 0.196 0.000 0.963 312 S CB -0.292 63.103 63.200 0.325 0.000 0.865 312 S HN 0.403 nan 8.310 nan 0.000 0.488 313 N N 0.182 118.879 118.700 -0.005 0.000 2.780 313 N HA -0.148 4.588 4.740 -0.007 0.000 0.248 313 N C -1.385 173.940 175.510 -0.307 0.000 1.102 313 N CA 0.383 53.346 53.050 -0.145 0.000 0.697 313 N CB -1.119 37.249 38.487 -0.198 0.000 1.028 313 N HN 0.526 nan 8.380 nan 0.000 0.554 314 F N 0.348 120.316 119.950 0.031 0.000 2.556 314 F HA 0.499 5.011 4.527 -0.024 0.000 0.327 314 F C 0.922 176.716 175.800 -0.010 0.000 1.059 314 F CA -1.080 56.951 58.000 0.052 0.000 0.953 314 F CB 0.828 39.879 39.000 0.085 0.000 1.227 314 F HN 0.002 nan 8.300 nan 0.000 0.478 315 R N 1.095 121.726 120.500 0.218 0.000 2.738 315 R HA 0.397 4.733 4.340 -0.007 0.000 0.268 315 R C -1.237 175.027 176.300 -0.061 0.000 1.062 315 R CA -0.453 55.660 56.100 0.022 0.000 1.158 315 R CB 0.188 30.452 30.300 -0.061 0.000 1.046 315 R HN 0.532 nan 8.270 nan 0.000 0.493 316 K N 1.361 121.678 120.400 -0.139 0.000 2.168 316 K HA 0.430 4.746 4.320 -0.007 0.000 0.239 316 K C -2.357 174.152 176.600 -0.151 0.000 0.999 316 K CA -2.213 53.941 56.287 -0.221 0.000 0.900 316 K CB 1.026 33.345 32.500 -0.302 0.000 1.111 316 K HN 0.456 nan 8.250 nan 0.000 0.452 317 P HA 0.013 nan 4.420 nan 0.000 0.266 317 P C -0.170 177.111 177.300 -0.032 0.000 1.195 317 P CA 0.327 63.390 63.100 -0.062 0.000 0.768 317 P CB 0.703 32.522 31.700 0.198 0.000 0.838 318 S N 0.854 116.357 115.700 -0.329 0.000 2.387 318 S HA -0.024 4.442 4.470 -0.007 0.000 0.226 318 S C 0.820 175.283 174.600 -0.229 0.000 1.026 318 S CA 1.142 59.151 58.200 -0.319 0.000 0.972 318 S CB -0.342 62.472 63.200 -0.643 0.000 0.814 318 S HN 0.573 nan 8.310 nan 0.000 0.477 319 N N -0.698 117.810 118.700 -0.320 0.000 3.043 319 N HA 0.373 5.109 4.740 -0.007 0.000 0.243 319 N C -2.151 173.073 175.510 -0.477 0.000 1.347 319 N CA -0.408 52.445 53.050 -0.328 0.000 0.896 319 N CB 1.098 39.434 38.487 -0.252 0.000 1.501 319 N HN 0.003 nan 8.380 nan 0.000 0.504 320 L N 1.734 122.720 121.223 -0.395 0.000 2.341 320 L HA 0.564 4.900 4.340 -0.007 0.000 0.278 320 L C -0.690 175.973 176.870 -0.346 0.000 1.005 320 L CA -0.666 53.986 54.840 -0.312 0.000 0.818 320 L CB 1.435 43.481 42.059 -0.022 0.000 1.259 320 L HN 0.440 nan 8.230 nan 0.000 0.418 321 F N 2.989 122.704 119.950 -0.392 0.000 2.325 321 F HA 0.414 4.938 4.527 -0.006 0.000 0.369 321 F C -0.013 175.605 175.800 -0.303 0.000 1.095 321 F CA -1.095 56.592 58.000 -0.522 0.000 1.082 321 F CB 1.715 40.022 39.000 -1.155 0.000 1.289 321 F HN 0.112 nan 8.300 nan 0.000 0.462 322 V N 3.739 123.628 119.914 -0.041 0.000 2.481 322 V HA 0.288 4.403 4.120 -0.007 0.000 0.286 322 V C 0.122 176.158 176.094 -0.096 0.000 1.042 322 V CA -0.646 61.586 62.300 -0.112 0.000 0.928 322 V CB 1.164 32.912 31.823 -0.126 0.000 0.986 322 V HN 0.681 nan 8.190 nan 0.000 0.462 323 H N 2.024 121.069 119.070 -0.043 0.000 2.771 323 H HA 0.757 5.309 4.556 -0.008 0.000 0.367 323 H C 0.099 175.343 175.328 -0.141 0.000 1.172 323 H CA -0.526 55.472 56.048 -0.084 0.000 1.186 323 H CB 2.132 31.867 29.762 -0.046 0.000 1.790 323 H HN 0.681 nan 8.280 nan 0.000 0.556 324 G N -0.142 108.673 108.800 0.025 0.000 2.510 324 G HA2 0.308 4.264 3.960 -0.007 0.000 0.280 324 G HA3 0.308 4.264 3.960 -0.007 0.000 0.280 324 G C -1.009 173.915 174.900 0.039 0.000 1.386 324 G CA -0.831 44.177 45.100 -0.152 0.000 1.047 324 G HN 0.595 nan 8.290 nan 0.000 0.527 325 Y N -1.587 118.764 120.300 0.086 0.000 2.376 325 Y HA 0.414 4.959 4.550 -0.008 0.000 0.325 325 Y C 0.513 176.415 175.900 0.003 0.000 1.199 325 Y CA -1.126 57.014 58.100 0.067 0.000 1.206 325 Y CB 1.866 40.359 38.460 0.055 0.000 1.229 325 Y HN 0.096 nan 8.280 nan 0.000 0.480 326 V N 2.189 122.195 119.914 0.153 0.000 2.546 326 V HA 0.253 4.369 4.120 -0.007 0.000 0.284 326 V C 0.122 176.254 176.094 0.063 0.000 1.050 326 V CA -0.407 61.916 62.300 0.040 0.000 0.981 326 V CB 1.206 33.014 31.823 -0.025 0.000 0.990 326 V HN 0.908 nan 8.190 nan 0.000 0.474 327 T N 1.909 116.505 114.554 0.071 0.000 2.908 327 T HA 0.781 5.127 4.350 -0.007 0.000 0.290 327 T C -0.855 173.884 174.700 0.065 0.000 1.034 327 T CA -0.785 61.354 62.100 0.064 0.000 1.010 327 T CB 1.892 70.805 68.868 0.075 0.000 1.068 327 T HN 0.267 nan 8.240 nan 0.000 0.481 328 V N 2.957 122.900 119.914 0.048 0.000 2.444 328 V HA 0.433 4.549 4.120 -0.007 0.000 0.294 328 V C -0.089 176.034 176.094 0.048 0.000 1.022 328 V CA -0.930 61.396 62.300 0.043 0.000 0.850 328 V CB 0.925 32.763 31.823 0.025 0.000 0.992 328 V HN 1.062 nan 8.190 nan 0.000 0.426 329 N N 3.955 122.688 118.700 0.054 0.000 2.725 329 N HA -0.212 4.523 4.740 -0.007 0.000 0.249 329 N C 1.163 176.707 175.510 0.058 0.000 1.103 329 N CA 1.648 54.732 53.050 0.056 0.000 0.707 329 N CB -1.136 37.379 38.487 0.047 0.000 1.043 329 N HN 1.541 nan 8.380 nan 0.000 0.553 330 G N -2.634 106.205 108.800 0.065 0.000 2.199 330 G HA2 -0.045 3.911 3.960 -0.007 0.000 0.254 330 G HA3 -0.045 3.911 3.960 -0.007 0.000 0.254 330 G C 0.154 175.087 174.900 0.054 0.000 0.982 330 G CA 0.867 46.003 45.100 0.061 0.000 0.632 330 G HN 1.299 nan 8.290 nan 0.000 0.529 331 A N -0.582 122.268 122.820 0.051 0.000 2.479 331 A HA 0.817 5.133 4.320 -0.007 0.000 0.296 331 A C 0.234 177.844 177.584 0.044 0.000 1.121 331 A CA 0.320 52.384 52.037 0.046 0.000 0.743 331 A CB 1.072 20.096 19.000 0.039 0.000 1.323 331 A HN 0.771 nan 8.150 nan 0.000 0.415 332 K N 1.033 121.456 120.400 0.038 0.000 2.518 332 K HA 0.130 4.445 4.320 -0.007 0.000 0.276 332 K C -0.052 176.568 176.600 0.033 0.000 0.974 332 K CA 0.217 56.520 56.287 0.026 0.000 0.986 332 K CB 0.056 32.564 32.500 0.014 0.000 0.901 332 K HN 0.685 nan 8.250 nan 0.000 0.497 333 M N 2.466 122.086 119.600 0.033 0.000 2.261 333 M HA -0.084 4.392 4.480 -0.007 0.000 0.350 333 M C 0.268 176.639 176.300 0.119 0.000 1.343 333 M CA 0.741 56.088 55.300 0.079 0.000 1.003 333 M CB 0.569 33.215 32.600 0.077 0.000 1.848 333 M HN 0.501 nan 8.290 nan 0.000 0.456 334 S N 2.767 118.533 115.700 0.110 0.000 2.530 334 S HA 0.294 4.760 4.470 -0.007 0.000 0.322 334 S C 0.681 175.335 174.600 0.091 0.000 1.085 334 S CA -0.847 57.396 58.200 0.072 0.000 1.096 334 S CB 1.015 64.241 63.200 0.044 0.000 0.988 334 S HN 0.762 nan 8.310 nan 0.000 0.466 335 K N 2.226 122.646 120.400 0.033 0.000 2.097 335 K HA -0.088 4.227 4.320 -0.007 0.000 0.206 335 K C 2.261 178.876 176.600 0.025 0.000 1.049 335 K CA 1.712 58.010 56.287 0.018 0.000 0.933 335 K CB -0.188 32.237 32.500 -0.124 0.000 0.717 335 K HN 0.783 nan 8.250 nan 0.000 0.442 336 S N 1.016 116.720 115.700 0.007 0.000 2.402 336 S HA -0.107 4.359 4.470 -0.007 0.000 0.229 336 S C 1.840 176.454 174.600 0.024 0.000 1.021 336 S CA 0.715 58.920 58.200 0.010 0.000 0.974 336 S CB -0.162 63.039 63.200 0.001 0.000 0.800 336 S HN 0.246 nan 8.310 nan 0.000 0.484 337 R N 0.870 121.390 120.500 0.033 0.000 2.297 337 R HA 0.254 4.590 4.340 -0.007 0.000 0.197 337 R C 1.369 177.697 176.300 0.046 0.000 0.943 337 R CA 0.406 56.528 56.100 0.037 0.000 1.038 337 R CB -0.269 30.053 30.300 0.037 0.000 0.957 337 R HN 0.602 nan 8.270 nan 0.000 0.484 338 G N 1.392 110.230 108.800 0.063 0.000 2.160 338 G HA2 -0.281 3.674 3.960 -0.007 0.000 0.244 338 G HA3 -0.281 3.674 3.960 -0.007 0.000 0.244 338 G C 0.626 175.575 174.900 0.082 0.000 1.022 338 G CA 0.739 45.884 45.100 0.074 0.000 0.741 338 G HN 0.448 nan 8.290 nan 0.000 0.508 339 T N -2.981 111.631 114.554 0.097 0.000 3.054 339 T HA 0.461 4.807 4.350 -0.007 0.000 0.255 339 T C 0.605 175.358 174.700 0.090 0.000 1.035 339 T CA 0.030 62.177 62.100 0.079 0.000 0.941 339 T CB 0.208 69.112 68.868 0.060 0.000 1.026 339 T HN 0.755 nan 8.240 nan 0.000 0.533 340 F N 2.950 122.900 119.950 0.000 0.000 2.406 340 F HA 0.589 5.111 4.527 -0.008 0.000 0.358 340 F C -0.635 175.185 175.800 0.034 0.000 1.161 340 F CA -2.081 55.906 58.000 -0.021 0.000 1.185 340 F CB -0.092 38.891 39.000 -0.028 0.000 1.421 340 F HN 0.060 nan 8.300 nan 0.000 0.576 341 I N 6.263 126.689 120.570 -0.240 0.000 2.336 341 I HA 0.264 4.430 4.170 -0.007 0.000 0.292 341 I C -0.093 175.962 176.117 -0.104 0.000 0.991 341 I CA -0.786 60.477 61.300 -0.062 0.000 1.227 341 I CB 1.291 39.345 38.000 0.089 0.000 1.366 341 I HN 0.395 nan 8.210 nan 0.000 0.466 342 K N 3.859 124.281 120.400 0.037 0.000 2.154 342 K HA 0.409 4.724 4.320 -0.007 0.000 0.264 342 K C 0.975 177.679 176.600 0.173 0.000 1.008 342 K CA -0.297 56.042 56.287 0.086 0.000 0.937 342 K CB 1.308 33.890 32.500 0.137 0.000 1.002 342 K HN 0.739 nan 8.250 nan 0.000 0.469 343 A N 1.613 124.517 122.820 0.140 0.000 1.908 343 A HA -0.208 4.107 4.320 -0.007 0.000 0.218 343 A C 2.177 180.004 177.584 0.405 0.000 1.181 343 A CA 2.251 54.446 52.037 0.262 0.000 0.627 343 A CB -0.832 18.215 19.000 0.078 0.000 0.818 343 A HN 0.840 nan 8.150 nan 0.000 0.445 344 S N -0.764 115.074 115.700 0.230 0.000 2.370 344 S HA -0.179 4.286 4.470 -0.007 0.000 0.226 344 S C 1.869 176.588 174.600 0.198 0.000 1.033 344 S CA 2.017 60.326 58.200 0.182 0.000 1.011 344 S CB -1.350 61.912 63.200 0.102 0.000 0.852 344 S HN 0.499 nan 8.310 nan 0.000 0.457 345 T N 1.275 115.960 114.554 0.219 0.000 2.746 345 T HA -0.111 4.235 4.350 -0.007 0.000 0.267 345 T C 1.334 176.230 174.700 0.327 0.000 1.039 345 T CA 1.256 63.495 62.100 0.233 0.000 1.142 345 T CB -0.597 68.405 68.868 0.225 0.000 0.866 345 T HN 0.634 nan 8.240 nan 0.000 0.444 346 W N 2.014 123.449 121.300 0.224 0.000 2.318 346 W HA -0.128 4.527 4.660 -0.007 0.000 0.313 346 W C 1.537 178.191 176.519 0.226 0.000 1.221 346 W CA 1.041 58.553 57.345 0.278 0.000 1.266 346 W CB -0.662 28.999 29.460 0.336 0.000 1.150 346 W HN 0.259 nan 8.180 nan 0.000 0.496 347 L N 0.728 122.133 121.223 0.304 0.000 2.353 347 L HA -0.216 4.120 4.340 -0.007 0.000 0.220 347 L C 1.834 178.652 176.870 -0.087 0.000 1.133 347 L CA 1.286 56.164 54.840 0.062 0.000 0.798 347 L CB -0.927 41.140 42.059 0.014 0.000 0.922 347 L HN 0.075 nan 8.230 nan 0.000 0.445 348 N N -1.552 117.077 118.700 -0.118 0.000 2.409 348 N HA -0.106 4.629 4.740 -0.007 0.000 0.179 348 N C 1.586 176.758 175.510 -0.563 0.000 1.032 348 N CA 0.507 53.372 53.050 -0.308 0.000 0.898 348 N CB 0.161 38.437 38.487 -0.352 0.000 0.971 348 N HN 0.432 nan 8.380 nan 0.000 0.441 349 H N -1.551 117.275 119.070 -0.406 0.000 2.545 349 H HA 0.208 4.760 4.556 -0.008 0.000 0.283 349 H C -0.054 174.630 175.328 -1.073 0.000 0.997 349 H CA 0.532 56.129 56.048 -0.753 0.000 1.269 349 H CB 0.700 29.922 29.762 -0.900 0.000 1.451 349 H HN 0.021 nan 8.280 nan 0.000 0.508 350 F N 1.154 120.860 119.950 -0.407 0.000 2.664 350 F HA 0.204 4.727 4.527 -0.008 0.000 0.329 350 F C -0.050 175.681 175.800 -0.116 0.000 1.090 350 F CA -1.376 56.443 58.000 -0.302 0.000 0.978 350 F CB 1.275 39.989 39.000 -0.477 0.000 1.378 350 F HN -0.059 nan 8.300 nan 0.000 0.495 351 D N 0.530 121.106 120.400 0.294 0.000 2.423 351 D HA 0.410 5.046 4.640 -0.007 0.000 0.255 351 D C 0.658 177.175 176.300 0.363 0.000 1.174 351 D CA -0.378 53.745 54.000 0.205 0.000 1.008 351 D CB 1.018 41.887 40.800 0.115 0.000 1.101 351 D HN 0.562 nan 8.370 nan 0.000 0.516 352 A N 0.384 123.285 122.820 0.135 0.000 1.930 352 A HA -0.159 4.157 4.320 -0.007 0.000 0.217 352 A C 1.649 179.433 177.584 0.333 0.000 1.175 352 A CA 1.389 53.484 52.037 0.097 0.000 0.627 352 A CB -0.665 18.260 19.000 -0.125 0.000 0.815 352 A HN 0.584 nan 8.150 nan 0.000 0.443 353 D N 0.438 121.028 120.400 0.316 0.000 2.158 353 D HA -0.164 4.471 4.640 -0.007 0.000 0.197 353 D C 2.489 179.042 176.300 0.421 0.000 0.995 353 D CA 1.847 56.056 54.000 0.348 0.000 0.846 353 D CB -0.340 40.684 40.800 0.372 0.000 0.941 353 D HN 0.589 nan 8.370 nan 0.000 0.456 354 S N 0.327 116.350 115.700 0.539 0.000 2.359 354 S HA -0.181 4.285 4.470 -0.007 0.000 0.224 354 S C 2.031 177.020 174.600 0.648 0.000 1.035 354 S CA 0.813 59.376 58.200 0.605 0.000 1.018 354 S CB -0.658 62.981 63.200 0.732 0.000 0.876 354 S HN 0.214 nan 8.310 nan 0.000 0.448 355 L N 1.800 123.321 121.223 0.498 0.000 2.072 355 L HA 0.153 4.489 4.340 -0.007 0.000 0.205 355 L C 2.683 179.545 176.870 -0.014 0.000 1.079 355 L CA 1.451 56.282 54.840 -0.015 0.000 0.752 355 L CB -0.657 41.067 42.059 -0.558 0.000 0.906 355 L HN 0.196 nan 8.230 nan 0.000 0.436 356 R N -1.768 118.844 120.500 0.187 0.000 2.096 356 R HA -0.257 4.078 4.340 -0.007 0.000 0.240 356 R C 2.276 178.718 176.300 0.236 0.000 1.139 356 R CA 2.104 58.334 56.100 0.216 0.000 0.952 356 R CB -0.855 29.591 30.300 0.243 0.000 0.854 356 R HN 0.428 nan 8.270 nan 0.000 0.436 357 Y N 0.189 120.597 120.300 0.180 0.000 2.163 357 Y HA -0.291 4.255 4.550 -0.007 0.000 0.288 357 Y C 2.160 178.174 175.900 0.190 0.000 1.136 357 Y CA 1.362 59.558 58.100 0.159 0.000 1.147 357 Y CB -0.608 37.924 38.460 0.121 0.000 0.987 357 Y HN 0.046 nan 8.280 nan 0.000 0.509 358 Y N -0.375 119.947 120.300 0.036 0.000 2.128 358 Y HA -0.359 4.187 4.550 -0.008 0.000 0.284 358 Y C 2.327 178.252 175.900 0.042 0.000 1.154 358 Y CA 2.217 60.317 58.100 -0.001 0.000 1.149 358 Y CB -1.018 37.568 38.460 0.209 0.000 0.976 358 Y HN 0.283 nan 8.280 nan 0.000 0.505 359 Y N -0.949 119.407 120.300 0.094 0.000 2.128 359 Y HA -0.317 4.228 4.550 -0.007 0.000 0.284 359 Y C 2.554 178.440 175.900 -0.022 0.000 1.154 359 Y CA 1.123 59.235 58.100 0.021 0.000 1.149 359 Y CB -0.482 38.007 38.460 0.049 0.000 0.976 359 Y HN 0.087 nan 8.280 nan 0.000 0.505 360 T N -0.045 114.616 114.554 0.178 0.000 2.788 360 T HA -0.211 4.134 4.350 -0.007 0.000 0.268 360 T C 1.994 176.728 174.700 0.057 0.000 1.044 360 T CA 1.112 63.328 62.100 0.193 0.000 1.139 360 T CB -0.442 68.492 68.868 0.110 0.000 0.867 360 T HN 0.450 nan 8.240 nan 0.000 0.454 361 A N 1.140 123.819 122.820 -0.234 0.000 2.067 361 A HA -0.032 4.284 4.320 -0.007 0.000 0.219 361 A C 2.149 179.615 177.584 -0.198 0.000 1.158 361 A CA 1.163 53.020 52.037 -0.301 0.000 0.661 361 A CB -0.225 18.423 19.000 -0.586 0.000 0.801 361 A HN 0.409 nan 8.150 nan 0.000 0.452 362 K N -1.141 119.154 120.400 -0.175 0.000 2.354 362 K HA 0.314 4.630 4.320 -0.007 0.000 0.194 362 K C -0.189 176.376 176.600 -0.060 0.000 1.038 362 K CA -0.253 55.956 56.287 -0.131 0.000 1.052 362 K CB 0.182 32.586 32.500 -0.160 0.000 0.861 362 K HN 0.368 nan 8.250 nan 0.000 0.535 363 L N 1.696 122.917 121.223 -0.002 0.000 2.439 363 L HA 0.048 4.384 4.340 -0.007 0.000 0.269 363 L C 0.626 177.450 176.870 -0.077 0.000 1.179 363 L CA -0.043 54.773 54.840 -0.040 0.000 0.828 363 L CB 1.062 43.117 42.059 -0.008 0.000 1.106 363 L HN 0.116 nan 8.230 nan 0.000 0.467 364 S N -0.995 114.610 115.700 -0.158 0.000 2.840 364 S HA 0.318 4.784 4.470 -0.007 0.000 0.307 364 S C 0.312 174.766 174.600 -0.244 0.000 1.180 364 S CA -0.029 58.069 58.200 -0.170 0.000 0.846 364 S CB 1.408 64.535 63.200 -0.122 0.000 1.233 364 S HN 0.546 nan 8.310 nan 0.000 0.548 365 S N -0.626 114.943 115.700 -0.219 0.000 2.593 365 S HA 0.305 4.771 4.470 -0.007 0.000 0.217 365 S C 0.562 175.046 174.600 -0.194 0.000 0.966 365 S CA -0.594 57.456 58.200 -0.250 0.000 0.914 365 S CB -0.469 62.593 63.200 -0.231 0.000 0.776 365 S HN 0.620 nan 8.310 nan 0.000 0.523 366 R N 0.767 121.173 120.500 -0.157 0.000 2.608 366 R HA 0.527 4.863 4.340 -0.007 0.000 0.255 366 R C 1.060 177.286 176.300 -0.124 0.000 1.086 366 R CA -0.421 55.601 56.100 -0.131 0.000 1.125 366 R CB 0.511 30.744 30.300 -0.112 0.000 1.193 366 R HN 0.381 nan 8.270 nan 0.000 0.553 367 I N -1.996 118.501 120.570 -0.122 0.000 3.806 367 I HA 0.204 4.369 4.170 -0.007 0.000 0.321 367 I C -0.657 175.381 176.117 -0.132 0.000 1.315 367 I CA -0.362 60.860 61.300 -0.130 0.000 1.148 367 I CB -0.169 37.739 38.000 -0.154 0.000 1.028 367 I HN 0.171 nan 8.210 nan 0.000 0.415 368 D N 2.654 122.991 120.400 -0.105 0.000 2.400 368 D HA 0.075 4.711 4.640 -0.007 0.000 0.238 368 D C -0.035 176.220 176.300 -0.075 0.000 1.157 368 D CA 0.342 54.290 54.000 -0.087 0.000 0.889 368 D CB 0.672 41.431 40.800 -0.069 0.000 1.199 368 D HN 0.188 nan 8.370 nan 0.000 0.436 369 D N 0.258 120.627 120.400 -0.051 0.000 2.382 369 D HA 0.158 4.793 4.640 -0.007 0.000 0.240 369 D C 0.113 176.410 176.300 -0.005 0.000 1.146 369 D CA 0.049 54.042 54.000 -0.010 0.000 0.897 369 D CB 0.709 41.532 40.800 0.038 0.000 1.197 369 D HN 0.111 nan 8.370 nan 0.000 0.432 370 I N 1.690 122.260 120.570 0.000 0.000 2.389 370 I HA 0.156 4.322 4.170 -0.007 0.000 0.288 370 I C -0.107 176.051 176.117 0.067 0.000 0.999 370 I CA -0.673 60.625 61.300 -0.002 0.000 1.129 370 I CB 1.275 39.215 38.000 -0.100 0.000 1.288 370 I HN 0.199 nan 8.210 nan 0.000 0.444 371 D N 5.879 126.347 120.400 0.115 0.000 2.274 371 D HA 0.317 4.953 4.640 -0.007 0.000 0.239 371 D C -0.669 175.807 176.300 0.294 0.000 1.104 371 D CA -0.371 53.727 54.000 0.162 0.000 0.840 371 D CB 1.230 42.107 40.800 0.129 0.000 1.100 371 D HN 0.296 nan 8.370 nan 0.000 0.477 372 L N 5.359 126.729 121.223 0.244 0.000 2.315 372 L HA 0.343 4.678 4.340 -0.007 0.000 0.278 372 L C -0.630 176.272 176.870 0.054 0.000 1.088 372 L CA -0.362 54.590 54.840 0.187 0.000 0.899 372 L CB -0.023 42.070 42.059 0.056 0.000 1.277 372 L HN 0.349 nan 8.230 nan 0.000 0.431 373 N N 4.582 123.346 118.700 0.107 0.000 2.406 373 N HA 0.090 4.826 4.740 -0.007 0.000 0.251 373 N C 0.982 176.496 175.510 0.007 0.000 1.069 373 N CA -0.169 52.930 53.050 0.081 0.000 0.947 373 N CB 0.928 39.505 38.487 0.150 0.000 1.111 373 N HN 0.751 nan 8.380 nan 0.000 0.497 374 L N 2.522 123.749 121.223 0.006 0.000 2.079 374 L HA -0.161 4.174 4.340 -0.007 0.000 0.210 374 L C 2.148 179.084 176.870 0.111 0.000 1.081 374 L CA 1.063 55.922 54.840 0.031 0.000 0.752 374 L CB -0.197 41.884 42.059 0.036 0.000 0.896 374 L HN 0.564 nan 8.230 nan 0.000 0.433 375 E N 0.079 120.334 120.200 0.092 0.000 2.051 375 E HA -0.260 4.086 4.350 -0.007 0.000 0.192 375 E C 1.736 178.399 176.600 0.105 0.000 0.991 375 E CA 1.625 58.081 56.400 0.094 0.000 0.799 375 E CB -0.219 29.528 29.700 0.078 0.000 0.748 375 E HN 0.465 nan 8.360 nan 0.000 0.449 376 D N -0.091 120.386 120.400 0.128 0.000 2.178 376 D HA -0.154 4.482 4.640 -0.007 0.000 0.202 376 D C 1.779 178.206 176.300 0.212 0.000 0.974 376 D CA 0.444 54.554 54.000 0.183 0.000 0.841 376 D CB -0.169 40.788 40.800 0.262 0.000 0.953 376 D HN 0.057 nan 8.370 nan 0.000 0.478 377 F N 0.517 120.401 119.950 -0.110 0.000 2.069 377 F HA -0.196 4.327 4.527 -0.007 0.000 0.298 377 F C 2.054 177.828 175.800 -0.043 0.000 1.113 377 F CA 1.280 59.109 58.000 -0.286 0.000 1.214 377 F CB -0.682 38.012 39.000 -0.509 0.000 0.978 377 F HN -0.108 nan 8.300 nan 0.000 0.474 378 V N 0.466 120.275 119.914 -0.176 0.000 2.287 378 V HA -0.355 3.761 4.120 -0.007 0.000 0.248 378 V C 2.409 178.427 176.094 -0.127 0.000 1.053 378 V CA 2.416 64.585 62.300 -0.219 0.000 1.027 378 V CB -0.913 30.907 31.823 -0.005 0.000 0.646 378 V HN 0.413 nan 8.190 nan 0.000 0.447 379 Q N -0.907 118.882 119.800 -0.020 0.000 2.046 379 Q HA -0.153 4.183 4.340 -0.007 0.000 0.200 379 Q C 2.618 178.639 176.000 0.036 0.000 0.975 379 Q CA 1.381 57.197 55.803 0.021 0.000 0.836 379 Q CB -0.190 28.582 28.738 0.058 0.000 0.896 379 Q HN 0.388 nan 8.270 nan 0.000 0.428 380 R N -0.123 120.431 120.500 0.090 0.000 2.073 380 R HA -0.100 4.236 4.340 -0.007 0.000 0.234 380 R C 2.239 178.609 176.300 0.116 0.000 1.134 380 R CA 1.082 57.281 56.100 0.164 0.000 0.952 380 R CB -0.804 29.691 30.300 0.324 0.000 0.850 380 R HN 0.191 nan 8.270 nan 0.000 0.433 381 V N 2.189 122.096 119.914 -0.012 0.000 2.287 381 V HA -0.266 3.850 4.120 -0.007 0.000 0.248 381 V C 1.980 178.000 176.094 -0.124 0.000 1.053 381 V CA 1.892 64.123 62.300 -0.116 0.000 1.027 381 V CB -0.536 31.093 31.823 -0.324 0.000 0.646 381 V HN 0.310 nan 8.190 nan 0.000 0.447 382 N N 0.417 119.068 118.700 -0.080 0.000 2.142 382 N HA -0.082 4.653 4.740 -0.007 0.000 0.186 382 N C 1.853 177.345 175.510 -0.029 0.000 1.023 382 N CA 1.669 54.697 53.050 -0.036 0.000 0.852 382 N CB -0.518 37.961 38.487 -0.013 0.000 0.998 382 N HN 0.492 nan 8.380 nan 0.000 0.424 383 A N 0.964 123.777 122.820 -0.010 0.000 1.897 383 A HA -0.098 4.218 4.320 -0.007 0.000 0.215 383 A C 1.714 179.295 177.584 -0.006 0.000 1.181 383 A CA 1.510 53.550 52.037 0.006 0.000 0.620 383 A CB -0.240 18.779 19.000 0.032 0.000 0.821 383 A HN 0.119 nan 8.150 nan 0.000 0.443 384 D N -0.253 120.134 120.400 -0.022 0.000 2.214 384 D HA 0.041 4.676 4.640 -0.007 0.000 0.217 384 D C 1.977 178.156 176.300 -0.202 0.000 0.973 384 D CA 0.955 54.916 54.000 -0.065 0.000 0.880 384 D CB -0.340 40.474 40.800 0.022 0.000 1.031 384 D HN 0.438 nan 8.370 nan 0.000 0.468 385 I N 0.554 120.906 120.570 -0.364 0.000 2.162 385 I HA -0.183 3.983 4.170 -0.007 0.000 0.238 385 I C 2.408 178.375 176.117 -0.251 0.000 1.076 385 I CA 0.657 61.689 61.300 -0.447 0.000 1.353 385 I CB -0.235 37.305 38.000 -0.766 0.000 1.063 385 I HN -0.134 nan 8.210 nan 0.000 0.408 386 V N 1.104 120.908 119.914 -0.182 0.000 2.244 386 V HA -0.258 3.858 4.120 -0.007 0.000 0.244 386 V C 1.887 177.974 176.094 -0.012 0.000 1.042 386 V CA 2.359 64.635 62.300 -0.040 0.000 1.006 386 V CB -0.910 30.929 31.823 0.026 0.000 0.641 386 V HN 0.407 nan 8.190 nan 0.000 0.446 387 N N -0.905 117.785 118.700 -0.016 0.000 2.409 387 N HA -0.039 4.697 4.740 -0.007 0.000 0.179 387 N C 1.731 177.254 175.510 0.023 0.000 1.032 387 N CA 0.733 53.787 53.050 0.005 0.000 0.898 387 N CB 0.088 38.579 38.487 0.006 0.000 0.971 387 N HN 0.473 nan 8.380 nan 0.000 0.441 388 K N -0.652 119.758 120.400 0.017 0.000 2.216 388 K HA 0.181 4.496 4.320 -0.007 0.000 0.207 388 K C 1.566 178.217 176.600 0.085 0.000 1.041 388 K CA 0.342 56.659 56.287 0.051 0.000 0.966 388 K CB 0.182 32.708 32.500 0.043 0.000 0.955 388 K HN -0.105 nan 8.250 nan 0.000 0.468 389 V N 1.205 121.156 119.914 0.062 0.000 2.283 389 V HA -0.158 3.958 4.120 -0.007 0.000 0.239 389 V C 2.218 178.453 176.094 0.235 0.000 1.035 389 V CA 1.277 63.664 62.300 0.145 0.000 1.018 389 V CB -0.228 31.632 31.823 0.061 0.000 0.658 389 V HN 0.022 nan 8.190 nan 0.000 0.459 390 V N 1.300 121.297 119.914 0.137 0.000 2.469 390 V HA -0.302 3.813 4.120 -0.007 0.000 0.251 390 V C 2.340 178.429 176.094 -0.008 0.000 1.064 390 V CA 2.314 64.670 62.300 0.092 0.000 1.066 390 V CB -1.142 30.718 31.823 0.062 0.000 0.667 390 V HN 0.699 nan 8.190 nan 0.000 0.461 391 N N 0.095 118.814 118.700 0.031 0.000 2.149 391 N HA -0.205 4.530 4.740 -0.007 0.000 0.188 391 N C 1.865 177.389 175.510 0.024 0.000 1.019 391 N CA 1.272 54.337 53.050 0.025 0.000 0.857 391 N CB -0.061 38.452 38.487 0.042 0.000 0.997 391 N HN 0.322 nan 8.380 nan 0.000 0.426 392 L N 1.292 122.554 121.223 0.064 0.000 2.079 392 L HA -0.112 4.224 4.340 -0.007 0.000 0.210 392 L C 2.420 179.259 176.870 -0.053 0.000 1.081 392 L CA 1.709 56.603 54.840 0.090 0.000 0.752 392 L CB -0.983 41.215 42.059 0.231 0.000 0.896 392 L HN 0.216 nan 8.230 nan 0.000 0.433 393 A N -1.529 121.078 122.820 -0.355 0.000 1.861 393 A HA -0.107 4.208 4.320 -0.007 0.000 0.212 393 A C 2.416 179.885 177.584 -0.191 0.000 1.199 393 A CA 1.361 53.048 52.037 -0.583 0.000 0.613 393 A CB -0.827 17.276 19.000 -1.496 0.000 0.846 393 A HN 0.502 nan 8.150 nan 0.000 0.446 394 S N 1.185 116.833 115.700 -0.087 0.000 2.382 394 S HA -0.248 4.218 4.470 -0.007 0.000 0.228 394 S C 1.946 176.534 174.600 -0.020 0.000 1.027 394 S CA 1.365 59.592 58.200 0.045 0.000 0.991 394 S CB -0.598 62.625 63.200 0.039 0.000 0.823 394 S HN 0.759 nan 8.310 nan 0.000 0.469 395 R N 1.186 121.692 120.500 0.009 0.000 2.276 395 R HA 0.193 4.529 4.340 -0.007 0.000 0.203 395 R C 1.155 177.522 176.300 0.111 0.000 1.017 395 R CA 1.053 57.181 56.100 0.047 0.000 1.010 395 R CB -0.382 29.979 30.300 0.101 0.000 0.900 395 R HN 0.360 nan 8.270 nan 0.000 0.469 396 N N 0.693 119.463 118.700 0.118 0.000 2.460 396 N HA 0.110 4.846 4.740 -0.007 0.000 0.193 396 N C 1.528 177.159 175.510 0.202 0.000 1.080 396 N CA 0.809 53.989 53.050 0.217 0.000 0.869 396 N CB 0.437 39.051 38.487 0.211 0.000 1.201 396 N HN 0.241 nan 8.380 nan 0.000 0.457 397 A N 1.169 124.072 122.820 0.139 0.000 1.933 397 A HA -0.003 4.312 4.320 -0.007 0.000 0.218 397 A C 2.263 179.882 177.584 0.059 0.000 1.175 397 A CA 1.991 54.138 52.037 0.183 0.000 0.628 397 A CB -1.151 17.964 19.000 0.192 0.000 0.814 397 A HN 0.309 nan 8.150 nan 0.000 0.444 398 G N -0.900 107.828 108.800 -0.120 0.000 2.446 398 G HA2 -0.231 3.724 3.960 -0.007 0.000 0.217 398 G HA3 -0.231 3.724 3.960 -0.007 0.000 0.217 398 G C 1.433 176.268 174.900 -0.108 0.000 1.168 398 G CA 1.156 46.121 45.100 -0.225 0.000 0.771 398 G HN 0.511 nan 8.290 nan 0.000 0.551 399 F N 0.454 120.470 119.950 0.110 0.000 2.134 399 F HA -0.018 4.505 4.527 -0.007 0.000 0.299 399 F C 2.669 178.649 175.800 0.300 0.000 1.097 399 F CA 0.185 58.293 58.000 0.180 0.000 1.264 399 F CB -0.075 39.061 39.000 0.225 0.000 1.001 399 F HN 0.018 nan 8.300 nan 0.000 0.479 400 I N 0.449 121.304 120.570 0.475 0.000 2.179 400 I HA -0.288 3.877 4.170 -0.007 0.000 0.242 400 I C 2.004 178.324 176.117 0.338 0.000 1.088 400 I CA 1.450 63.021 61.300 0.451 0.000 1.357 400 I CB -1.310 36.872 38.000 0.303 0.000 1.051 400 I HN 0.224 nan 8.210 nan 0.000 0.409 401 N N 1.045 119.875 118.700 0.217 0.000 2.142 401 N HA -0.137 4.598 4.740 -0.007 0.000 0.186 401 N C 1.741 177.298 175.510 0.078 0.000 1.023 401 N CA 1.103 54.232 53.050 0.132 0.000 0.852 401 N CB -0.101 38.431 38.487 0.074 0.000 0.998 401 N HN 0.458 nan 8.380 nan 0.000 0.424 402 K N 0.381 120.815 120.400 0.057 0.000 2.262 402 K HA 0.148 4.463 4.320 -0.007 0.000 0.200 402 K C 1.693 178.262 176.600 -0.052 0.000 1.049 402 K CA 0.357 56.646 56.287 0.003 0.000 0.979 402 K CB 0.392 32.884 32.500 -0.012 0.000 0.773 402 K HN 0.073 nan 8.250 nan 0.000 0.474 403 R N -0.387 120.056 120.500 -0.095 0.000 2.225 403 R HA 0.125 4.460 4.340 -0.007 0.000 0.194 403 R C 0.697 176.497 176.300 -0.834 0.000 0.957 403 R CA 0.594 56.395 56.100 -0.497 0.000 1.042 403 R CB 0.381 30.259 30.300 -0.703 0.000 1.004 403 R HN 0.124 nan 8.270 nan 0.000 0.509 404 F N 0.901 120.892 119.950 0.069 0.000 2.814 404 F HA 0.280 4.803 4.527 -0.007 0.000 0.326 404 F C -0.244 175.582 175.800 0.043 0.000 1.159 404 F CA -0.900 57.131 58.000 0.051 0.000 1.234 404 F CB 0.343 39.376 39.000 0.056 0.000 1.016 404 F HN -0.159 nan 8.300 nan 0.000 0.510 405 D N 0.874 121.347 120.400 0.121 0.000 2.751 405 D HA -0.219 4.417 4.640 -0.007 0.000 0.233 405 D C 1.611 177.975 176.300 0.108 0.000 1.149 405 D CA 1.418 55.471 54.000 0.089 0.000 0.682 405 D CB -1.162 39.675 40.800 0.061 0.000 1.068 405 D HN 0.747 nan 8.370 nan 0.000 0.429 406 G N -1.703 107.187 108.800 0.151 0.000 2.155 406 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.257 406 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.257 406 G C 0.389 175.359 174.900 0.116 0.000 0.983 406 G CA 0.402 45.587 45.100 0.143 0.000 0.676 406 G HN 0.572 nan 8.290 nan 0.000 0.528 407 V N 1.726 121.718 119.914 0.131 0.000 2.407 407 V HA 0.556 4.672 4.120 -0.007 0.000 0.278 407 V C 1.038 177.169 176.094 0.061 0.000 1.037 407 V CA -0.736 61.613 62.300 0.082 0.000 0.900 407 V CB 1.534 33.402 31.823 0.075 0.000 0.983 407 V HN 0.324 nan 8.190 nan 0.000 0.459 408 L N 3.746 124.993 121.223 0.041 0.000 2.418 408 L HA 0.568 4.904 4.340 -0.007 0.000 0.265 408 L C 1.055 177.897 176.870 -0.046 0.000 1.143 408 L CA -0.270 54.568 54.840 -0.003 0.000 0.809 408 L CB 0.680 42.750 42.059 0.019 0.000 1.124 408 L HN 0.771 nan 8.230 nan 0.000 0.456 409 A N 1.145 123.905 122.820 -0.099 0.000 2.547 409 A HA 0.091 4.407 4.320 -0.007 0.000 0.233 409 A C 1.194 178.731 177.584 -0.077 0.000 1.067 409 A CA 0.390 52.362 52.037 -0.109 0.000 0.763 409 A CB 0.132 19.052 19.000 -0.132 0.000 1.007 409 A HN 0.902 nan 8.150 nan 0.000 0.506 410 S N -0.186 115.474 115.700 -0.066 0.000 2.522 410 S HA 0.164 4.630 4.470 -0.007 0.000 0.227 410 S C 0.212 174.770 174.600 -0.071 0.000 0.986 410 S CA 0.870 59.037 58.200 -0.055 0.000 0.929 410 S CB -0.180 62.996 63.200 -0.039 0.000 0.769 410 S HN 0.708 nan 8.310 nan 0.000 0.529 411 E N -0.091 120.057 120.200 -0.086 0.000 2.408 411 E HA 0.577 4.923 4.350 -0.007 0.000 0.275 411 E C -1.350 175.176 176.600 -0.123 0.000 0.935 411 E CA -0.646 55.695 56.400 -0.098 0.000 0.775 411 E CB 1.406 31.061 29.700 -0.074 0.000 1.277 411 E HN 0.119 nan 8.360 nan 0.000 0.455 412 L N 1.804 122.935 121.223 -0.153 0.000 2.367 412 L HA 0.292 4.628 4.340 -0.007 0.000 0.275 412 L C 1.174 177.976 176.870 -0.114 0.000 1.129 412 L CA -0.093 54.638 54.840 -0.181 0.000 0.839 412 L CB 0.826 42.735 42.059 -0.250 0.000 1.133 412 L HN 0.830 nan 8.230 nan 0.000 0.453 413 A N 2.140 124.905 122.820 -0.093 0.000 1.969 413 A HA -0.107 4.209 4.320 -0.007 0.000 0.218 413 A C 0.858 178.428 177.584 -0.023 0.000 1.169 413 A CA 1.213 53.230 52.037 -0.032 0.000 0.635 413 A CB -0.095 18.928 19.000 0.038 0.000 0.810 413 A HN 0.752 nan 8.150 nan 0.000 0.445 414 D N -2.006 118.346 120.400 -0.080 0.000 2.400 414 D HA 0.347 4.983 4.640 -0.007 0.000 0.272 414 D C -2.279 173.984 176.300 -0.061 0.000 1.220 414 D CA -1.820 52.141 54.000 -0.065 0.000 0.897 414 D CB 1.100 41.831 40.800 -0.115 0.000 1.134 414 D HN -0.042 nan 8.370 nan 0.000 0.507 415 P HA -0.156 nan 4.420 nan 0.000 0.216 415 P C 1.356 178.689 177.300 0.055 0.000 1.150 415 P CA 1.253 64.357 63.100 0.007 0.000 0.843 415 P CB 0.458 32.155 31.700 -0.006 0.000 0.787 416 Q N -1.101 118.720 119.800 0.035 0.000 2.050 416 Q HA -0.171 4.165 4.340 -0.007 0.000 0.202 416 Q C 2.105 178.141 176.000 0.061 0.000 0.980 416 Q CA 1.099 56.930 55.803 0.046 0.000 0.840 416 Q CB -0.923 27.838 28.738 0.038 0.000 0.898 416 Q HN 0.167 nan 8.270 nan 0.000 0.424 417 L N -0.127 121.119 121.223 0.039 0.000 2.042 417 L HA -0.209 4.126 4.340 -0.007 0.000 0.210 417 L C 2.126 179.039 176.870 0.072 0.000 1.076 417 L CA 1.797 56.666 54.840 0.049 0.000 0.749 417 L CB -0.795 41.215 42.059 -0.081 0.000 0.893 417 L HN 0.197 nan 8.230 nan 0.000 0.432 418 Y N 0.379 120.610 120.300 -0.115 0.000 2.224 418 Y HA -0.270 4.276 4.550 -0.007 0.000 0.289 418 Y C 2.699 178.614 175.900 0.025 0.000 1.146 418 Y CA 2.288 60.313 58.100 -0.125 0.000 1.182 418 Y CB -0.130 38.235 38.460 -0.158 0.000 0.983 418 Y HN 0.265 nan 8.280 nan 0.000 0.524 419 K N -0.944 119.507 120.400 0.085 0.000 2.097 419 K HA -0.146 4.170 4.320 -0.007 0.000 0.205 419 K C 1.899 178.512 176.600 0.023 0.000 1.050 419 K CA 1.760 58.071 56.287 0.040 0.000 0.938 419 K CB -0.188 32.349 32.500 0.062 0.000 0.718 419 K HN 0.254 nan 8.250 nan 0.000 0.442 420 T N 0.638 115.238 114.554 0.077 0.000 2.720 420 T HA -0.124 4.222 4.350 -0.007 0.000 0.268 420 T C 1.379 176.106 174.700 0.044 0.000 1.037 420 T CA 1.376 63.517 62.100 0.068 0.000 1.144 420 T CB -0.267 68.668 68.868 0.112 0.000 0.864 420 T HN 0.131 nan 8.240 nan 0.000 0.444 421 F N 1.851 121.704 119.950 -0.163 0.000 2.113 421 F HA -0.078 4.445 4.527 -0.007 0.000 0.297 421 F C 2.969 178.681 175.800 -0.147 0.000 1.103 421 F CA 1.420 59.320 58.000 -0.167 0.000 1.248 421 F CB -1.281 37.545 39.000 -0.289 0.000 0.999 421 F HN 0.225 nan 8.300 nan 0.000 0.475 422 T N -3.175 111.323 114.554 -0.094 0.000 2.951 422 T HA -0.134 4.211 4.350 -0.007 0.000 0.268 422 T C 1.516 176.206 174.700 -0.016 0.000 1.073 422 T CA 1.368 63.410 62.100 -0.096 0.000 1.134 422 T CB -0.460 68.301 68.868 -0.178 0.000 0.884 422 T HN 0.040 nan 8.240 nan 0.000 0.479 423 D N 1.973 122.360 120.400 -0.022 0.000 2.263 423 D HA 0.112 4.747 4.640 -0.007 0.000 0.208 423 D C 2.147 178.423 176.300 -0.041 0.000 0.971 423 D CA 1.059 55.047 54.000 -0.019 0.000 0.867 423 D CB -0.432 40.355 40.800 -0.020 0.000 0.929 423 D HN 0.615 nan 8.370 nan 0.000 0.492 424 A N 0.261 123.035 122.820 -0.077 0.000 2.206 424 A HA 0.238 4.554 4.320 -0.007 0.000 0.211 424 A C 2.187 179.638 177.584 -0.222 0.000 1.158 424 A CA 1.075 53.010 52.037 -0.170 0.000 0.761 424 A CB -0.224 18.619 19.000 -0.261 0.000 0.801 424 A HN 0.171 nan 8.150 nan 0.000 0.473 425 A N 0.389 123.154 122.820 -0.093 0.000 1.908 425 A HA -0.238 4.078 4.320 -0.007 0.000 0.218 425 A C 1.969 179.671 177.584 0.198 0.000 1.181 425 A CA 1.868 53.912 52.037 0.012 0.000 0.627 425 A CB -0.528 18.549 19.000 0.127 0.000 0.818 425 A HN 0.671 nan 8.150 nan 0.000 0.445 426 E N -0.540 119.736 120.200 0.126 0.000 2.038 426 E HA -0.183 4.163 4.350 -0.007 0.000 0.195 426 E C 1.939 178.558 176.600 0.032 0.000 1.000 426 E CA 1.739 58.207 56.400 0.114 0.000 0.803 426 E CB -0.267 29.469 29.700 0.060 0.000 0.750 426 E HN 0.326 nan 8.360 nan 0.000 0.448 427 V N 0.701 120.584 119.914 -0.053 0.000 2.427 427 V HA -0.191 3.925 4.120 -0.007 0.000 0.248 427 V C 2.134 178.109 176.094 -0.198 0.000 1.051 427 V CA 1.577 63.807 62.300 -0.116 0.000 1.048 427 V CB -0.261 31.478 31.823 -0.140 0.000 0.666 427 V HN 0.337 nan 8.190 nan 0.000 0.456 428 I N 0.511 120.925 120.570 -0.261 0.000 2.315 428 I HA -0.072 4.094 4.170 -0.007 0.000 0.248 428 I C 2.563 178.454 176.117 -0.376 0.000 1.117 428 I CA 1.408 62.445 61.300 -0.439 0.000 1.404 428 I CB -0.942 36.683 38.000 -0.625 0.000 1.071 428 I HN 0.433 nan 8.210 nan 0.000 0.419 429 G N 0.490 109.291 108.800 0.001 0.000 2.408 429 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.217 429 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.217 429 G C 1.522 176.315 174.900 -0.178 0.000 1.150 429 G CA 0.855 45.935 45.100 -0.034 0.000 0.776 429 G HN 0.336 nan 8.290 nan 0.000 0.542 430 E N 1.200 121.346 120.200 -0.090 0.000 2.150 430 E HA 0.066 4.411 4.350 -0.007 0.000 0.193 430 E C 2.568 179.100 176.600 -0.115 0.000 0.985 430 E CA 1.408 57.768 56.400 -0.066 0.000 0.814 430 E CB -0.530 29.141 29.700 -0.048 0.000 0.752 430 E HN 0.276 nan 8.360 nan 0.000 0.466 431 A N -0.051 122.634 122.820 -0.224 0.000 1.898 431 A HA -0.110 4.206 4.320 -0.007 0.000 0.216 431 A C 2.212 179.735 177.584 -0.101 0.000 1.181 431 A CA 1.338 53.233 52.037 -0.237 0.000 0.620 431 A CB -1.230 17.515 19.000 -0.424 0.000 0.819 431 A HN 0.531 nan 8.150 nan 0.000 0.442 432 W N -0.421 120.718 121.300 -0.269 0.000 2.354 432 W HA -0.146 4.510 4.660 -0.007 0.000 0.315 432 W C 2.370 178.831 176.519 -0.096 0.000 1.206 432 W CA 0.992 58.133 57.345 -0.340 0.000 1.290 432 W CB -0.148 28.623 29.460 -1.147 0.000 1.152 432 W HN 0.475 nan 8.180 nan 0.000 0.489 433 E N 0.994 121.183 120.200 -0.018 0.000 2.070 433 E HA -0.252 4.093 4.350 -0.007 0.000 0.197 433 E C 2.062 178.860 176.600 0.330 0.000 1.004 433 E CA 2.482 59.016 56.400 0.223 0.000 0.805 433 E CB -0.501 29.297 29.700 0.164 0.000 0.744 433 E HN 0.093 nan 8.360 nan 0.000 0.451 434 S N -0.802 114.972 115.700 0.124 0.000 2.607 434 S HA 0.070 4.536 4.470 -0.007 0.000 0.224 434 S C 0.714 175.250 174.600 -0.106 0.000 0.969 434 S CA 0.464 58.660 58.200 -0.006 0.000 0.927 434 S CB -0.204 62.969 63.200 -0.044 0.000 0.772 434 S HN 0.396 nan 8.310 nan 0.000 0.533 435 R N 0.120 120.635 120.500 0.026 0.000 3.936 435 R HA -0.087 4.249 4.340 -0.007 0.000 0.366 435 R C -1.099 175.051 176.300 -0.250 0.000 1.158 435 R CA 1.101 57.059 56.100 -0.238 0.000 0.969 435 R CB -1.808 28.124 30.300 -0.614 0.000 1.504 435 R HN 0.406 nan 8.270 nan 0.000 0.538 436 E N 0.746 120.938 120.200 -0.013 0.000 2.110 436 E HA 0.054 4.400 4.350 -0.007 0.000 0.300 436 E C 0.666 177.342 176.600 0.126 0.000 1.278 436 E CA 0.019 56.400 56.400 -0.032 0.000 1.365 436 E CB -0.361 29.291 29.700 -0.081 0.000 1.283 436 E HN 0.375 nan 8.360 nan 0.000 0.490 437 F N 0.170 120.111 119.950 -0.015 0.000 2.126 437 F HA -0.179 4.343 4.527 -0.008 0.000 0.299 437 F C 2.375 178.126 175.800 -0.081 0.000 1.096 437 F CA 0.615 58.658 58.000 0.072 0.000 1.255 437 F CB -0.004 39.123 39.000 0.211 0.000 0.997 437 F HN 0.402 nan 8.300 nan 0.000 0.479 438 G N 0.179 109.041 108.800 0.103 0.000 2.442 438 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.219 438 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.219 438 G C 1.548 176.394 174.900 -0.089 0.000 1.141 438 G CA 0.855 45.943 45.100 -0.021 0.000 0.763 438 G HN 0.257 nan 8.290 nan 0.000 0.554 439 K N 0.520 120.852 120.400 -0.114 0.000 2.025 439 K HA 0.077 4.392 4.320 -0.007 0.000 0.207 439 K C 2.819 179.258 176.600 -0.268 0.000 1.049 439 K CA 1.195 57.382 56.287 -0.167 0.000 0.933 439 K CB -0.321 32.083 32.500 -0.160 0.000 0.714 439 K HN 0.189 nan 8.250 nan 0.000 0.438 440 A N 0.778 123.345 122.820 -0.422 0.000 1.883 440 A HA -0.131 4.185 4.320 -0.007 0.000 0.217 440 A C 2.253 179.547 177.584 -0.484 0.000 1.186 440 A CA 1.811 53.405 52.037 -0.739 0.000 0.624 440 A CB -0.770 17.197 19.000 -1.721 0.000 0.822 440 A HN 0.183 nan 8.150 nan 0.000 0.444 441 V N -0.036 119.704 119.914 -0.291 0.000 2.343 441 V HA -0.279 3.837 4.120 -0.007 0.000 0.247 441 V C 2.647 178.702 176.094 -0.064 0.000 1.051 441 V CA 2.257 64.515 62.300 -0.070 0.000 1.036 441 V CB -0.841 30.979 31.823 -0.005 0.000 0.654 441 V HN 0.515 nan 8.190 nan 0.000 0.451 442 R N -0.213 120.226 120.500 -0.101 0.000 2.091 442 R HA -0.231 4.105 4.340 -0.007 0.000 0.238 442 R C 2.390 178.627 176.300 -0.105 0.000 1.136 442 R CA 1.850 57.901 56.100 -0.082 0.000 0.959 442 R CB -0.318 29.929 30.300 -0.089 0.000 0.856 442 R HN 0.514 nan 8.270 nan 0.000 0.437 443 E N 1.087 121.188 120.200 -0.165 0.000 2.077 443 E HA -0.137 4.208 4.350 -0.007 0.000 0.193 443 E C 1.755 178.244 176.600 -0.186 0.000 0.989 443 E CA 1.253 57.535 56.400 -0.197 0.000 0.800 443 E CB -0.157 29.382 29.700 -0.268 0.000 0.746 443 E HN 0.291 nan 8.360 nan 0.000 0.452 444 I N -0.151 120.326 120.570 -0.155 0.000 2.252 444 I HA -0.242 3.923 4.170 -0.007 0.000 0.245 444 I C 2.123 178.230 176.117 -0.017 0.000 1.102 444 I CA 0.854 62.118 61.300 -0.061 0.000 1.385 444 I CB -0.259 37.767 38.000 0.043 0.000 1.064 444 I HN 0.213 nan 8.210 nan 0.000 0.414 445 M N 0.231 119.833 119.600 0.003 0.000 2.296 445 M HA -0.081 4.395 4.480 -0.007 0.000 0.265 445 M C 2.546 178.844 176.300 -0.004 0.000 1.064 445 M CA 1.451 56.767 55.300 0.028 0.000 1.109 445 M CB -1.317 31.316 32.600 0.055 0.000 1.396 445 M HN 0.276 nan 8.290 nan 0.000 0.430 446 A N 0.408 123.198 122.820 -0.050 0.000 1.902 446 A HA -0.118 4.197 4.320 -0.007 0.000 0.217 446 A C 2.301 179.828 177.584 -0.095 0.000 1.181 446 A CA 1.231 53.228 52.037 -0.066 0.000 0.623 446 A CB -0.835 18.107 19.000 -0.097 0.000 0.818 446 A HN 0.457 nan 8.150 nan 0.000 0.443 447 L N -0.833 120.280 121.223 -0.183 0.000 2.046 447 L HA -0.190 4.146 4.340 -0.007 0.000 0.208 447 L C 3.111 179.954 176.870 -0.044 0.000 1.077 447 L CA 1.026 55.642 54.840 -0.372 0.000 0.747 447 L CB -0.567 41.101 42.059 -0.651 0.000 0.896 447 L HN 0.441 nan 8.230 nan 0.000 0.432 448 A N -0.132 122.726 122.820 0.062 0.000 1.940 448 A HA -0.244 4.072 4.320 -0.007 0.000 0.219 448 A C 1.926 179.607 177.584 0.161 0.000 1.176 448 A CA 2.014 54.152 52.037 0.169 0.000 0.631 448 A CB -0.510 18.562 19.000 0.120 0.000 0.814 448 A HN 0.377 nan 8.150 nan 0.000 0.446 449 D N -0.254 120.206 120.400 0.101 0.000 2.117 449 D HA -0.133 4.503 4.640 -0.007 0.000 0.197 449 D C 1.930 178.313 176.300 0.138 0.000 0.987 449 D CA 1.049 55.108 54.000 0.099 0.000 0.829 449 D CB -0.384 40.451 40.800 0.059 0.000 0.961 449 D HN 0.453 nan 8.370 nan 0.000 0.460 450 L N 0.599 121.910 121.223 0.147 0.000 2.046 450 L HA -0.183 4.152 4.340 -0.007 0.000 0.208 450 L C 2.303 179.364 176.870 0.320 0.000 1.077 450 L CA 1.387 56.350 54.840 0.206 0.000 0.747 450 L CB -0.175 41.987 42.059 0.172 0.000 0.896 450 L HN -0.046 nan 8.230 nan 0.000 0.432 451 A N -0.142 122.929 122.820 0.419 0.000 1.902 451 A HA -0.232 4.084 4.320 -0.007 0.000 0.217 451 A C 1.965 179.731 177.584 0.303 0.000 1.181 451 A CA 1.897 54.149 52.037 0.359 0.000 0.623 451 A CB -0.679 18.534 19.000 0.356 0.000 0.818 451 A HN 0.558 nan 8.150 nan 0.000 0.443 452 N N -0.751 118.095 118.700 0.244 0.000 2.309 452 N HA -0.126 4.610 4.740 -0.007 0.000 0.182 452 N C 1.887 177.511 175.510 0.190 0.000 1.018 452 N CA 1.146 54.317 53.050 0.202 0.000 0.876 452 N CB -0.304 38.276 38.487 0.154 0.000 0.972 452 N HN 0.625 nan 8.380 nan 0.000 0.434 453 R N 0.082 120.695 120.500 0.189 0.000 2.075 453 R HA -0.158 4.177 4.340 -0.007 0.000 0.232 453 R C 2.230 178.625 176.300 0.157 0.000 1.126 453 R CA 0.963 57.157 56.100 0.156 0.000 0.963 453 R CB -0.409 29.977 30.300 0.143 0.000 0.858 453 R HN 0.208 nan 8.270 nan 0.000 0.435 454 Y N 0.934 121.295 120.300 0.102 0.000 2.097 454 Y HA -0.249 4.297 4.550 -0.007 0.000 0.282 454 Y C 1.926 177.867 175.900 0.068 0.000 1.152 454 Y CA 1.966 60.110 58.100 0.074 0.000 1.136 454 Y CB -0.494 38.006 38.460 0.066 0.000 0.975 454 Y HN -0.129 nan 8.280 nan 0.000 0.498 455 V N 0.866 120.794 119.914 0.023 0.000 2.332 455 V HA -0.305 3.811 4.120 -0.007 0.000 0.248 455 V C 2.067 178.157 176.094 -0.008 0.000 1.055 455 V CA 2.184 64.464 62.300 -0.034 0.000 1.038 455 V CB -0.747 31.189 31.823 0.189 0.000 0.651 455 V HN 0.417 nan 8.190 nan 0.000 0.450 456 D N -0.027 120.439 120.400 0.110 0.000 2.117 456 D HA -0.160 4.476 4.640 -0.007 0.000 0.197 456 D C 2.235 178.540 176.300 0.008 0.000 0.987 456 D CA 1.292 55.417 54.000 0.208 0.000 0.829 456 D CB -0.199 40.725 40.800 0.206 0.000 0.961 456 D HN 0.563 nan 8.370 nan 0.000 0.460 457 E N 0.142 120.294 120.200 -0.079 0.000 2.110 457 E HA -0.157 4.189 4.350 -0.007 0.000 0.193 457 E C 2.007 178.457 176.600 -0.251 0.000 0.988 457 E CA 0.725 57.045 56.400 -0.134 0.000 0.804 457 E CB 0.095 29.729 29.700 -0.109 0.000 0.745 457 E HN 0.233 nan 8.360 nan 0.000 0.458 458 Q N -0.582 118.986 119.800 -0.387 0.000 2.331 458 Q HA 0.107 4.442 4.340 -0.007 0.000 0.203 458 Q C 0.648 176.368 176.000 -0.467 0.000 0.944 458 Q CA 0.703 56.258 55.803 -0.414 0.000 0.892 458 Q CB 0.322 28.748 28.738 -0.521 0.000 0.983 458 Q HN 0.247 nan 8.270 nan 0.000 0.482 459 A N 2.400 124.847 122.820 -0.621 0.000 2.251 459 A HA -0.144 4.172 4.320 -0.007 0.000 0.283 459 A C -1.254 175.709 177.584 -1.035 0.000 1.415 459 A CA 0.572 51.806 52.037 -1.339 0.000 0.742 459 A CB -1.166 17.085 19.000 -1.249 0.000 1.151 459 A HN 0.246 nan 8.150 nan 0.000 0.354 460 P HA -0.183 nan 4.420 nan 0.000 0.219 460 P C 1.321 178.480 177.300 -0.236 0.000 1.146 460 P CA 1.854 64.775 63.100 -0.299 0.000 0.808 460 P CB -0.389 31.277 31.700 -0.056 0.000 0.779 461 W N -0.310 121.000 121.300 0.017 0.000 2.465 461 W HA 0.039 4.694 4.660 -0.007 0.000 0.268 461 W C 1.426 177.951 176.519 0.010 0.000 1.242 461 W CA 0.250 57.646 57.345 0.084 0.000 1.248 461 W CB -1.612 27.921 29.460 0.121 0.000 1.118 461 W HN -0.295 nan 8.180 nan 0.000 0.587 462 V N 0.888 120.501 119.914 -0.501 0.000 2.426 462 V HA -0.187 3.928 4.120 -0.007 0.000 0.242 462 V C 2.342 178.302 176.094 -0.223 0.000 1.036 462 V CA 1.493 63.604 62.300 -0.316 0.000 1.044 462 V CB -0.739 30.818 31.823 -0.444 0.000 0.688 462 V HN 0.104 nan 8.190 nan 0.000 0.462 463 V N 0.921 120.659 119.914 -0.294 0.000 2.392 463 V HA -0.272 3.843 4.120 -0.007 0.000 0.249 463 V C 2.753 178.733 176.094 -0.190 0.000 1.059 463 V CA 1.967 64.133 62.300 -0.223 0.000 1.051 463 V CB -1.240 30.436 31.823 -0.245 0.000 0.658 463 V HN 0.545 nan 8.190 nan 0.000 0.455 464 A N 1.159 123.831 122.820 -0.245 0.000 1.978 464 A HA -0.244 4.072 4.320 -0.007 0.000 0.220 464 A C 2.137 179.675 177.584 -0.077 0.000 1.170 464 A CA 2.079 53.977 52.037 -0.232 0.000 0.636 464 A CB -0.392 18.418 19.000 -0.316 0.000 0.810 464 A HN 0.766 nan 8.150 nan 0.000 0.448 465 K N -0.419 119.956 120.400 -0.041 0.000 2.387 465 K HA 0.171 4.486 4.320 -0.007 0.000 0.198 465 K C -0.157 176.429 176.600 -0.023 0.000 1.022 465 K CA -0.117 56.165 56.287 -0.007 0.000 1.128 465 K CB 0.169 32.684 32.500 0.026 0.000 0.853 465 K HN 0.503 nan 8.250 nan 0.000 0.523 466 Q N 1.888 121.660 119.800 -0.047 0.000 2.340 466 Q HA 0.206 4.541 4.340 -0.007 0.000 0.259 466 Q C -0.508 175.471 176.000 -0.035 0.000 0.964 466 Q CA -0.308 55.469 55.803 -0.043 0.000 0.900 466 Q CB 1.430 30.132 28.738 -0.061 0.000 1.228 466 Q HN 0.367 nan 8.270 nan 0.000 0.449 467 E N 0.821 121.007 120.200 -0.024 0.000 2.442 467 E HA 0.302 4.648 4.350 -0.007 0.000 0.262 467 E C 1.088 177.677 176.600 -0.018 0.000 1.004 467 E CA 0.348 56.737 56.400 -0.019 0.000 0.928 467 E CB 0.011 29.702 29.700 -0.014 0.000 0.937 467 E HN 0.900 nan 8.360 nan 0.000 0.446 468 G N 1.471 110.264 108.800 -0.012 0.000 2.179 468 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.260 468 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.260 468 G C 1.059 175.955 174.900 -0.006 0.000 0.977 468 G CA 0.536 45.632 45.100 -0.007 0.000 0.641 468 G HN 0.547 nan 8.290 nan 0.000 0.533 469 R N 0.477 120.969 120.500 -0.012 0.000 2.426 469 R HA 0.239 4.575 4.340 -0.007 0.000 0.263 469 R C 1.331 177.639 176.300 0.013 0.000 0.961 469 R CA 0.588 56.677 56.100 -0.019 0.000 1.086 469 R CB -0.202 30.067 30.300 -0.052 0.000 1.186 469 R HN 0.502 nan 8.270 nan 0.000 0.537 470 D N 1.489 121.924 120.400 0.060 0.000 2.106 470 D HA -0.187 4.449 4.640 -0.007 0.000 0.191 470 D C 1.879 178.306 176.300 0.211 0.000 0.997 470 D CA 1.971 56.082 54.000 0.186 0.000 0.834 470 D CB 0.023 40.928 40.800 0.175 0.000 0.956 470 D HN 0.195 nan 8.370 nan 0.000 0.448 471 A N 0.851 123.731 122.820 0.099 0.000 1.940 471 A HA -0.225 4.091 4.320 -0.007 0.000 0.219 471 A C 1.663 179.208 177.584 -0.065 0.000 1.176 471 A CA 1.847 53.889 52.037 0.009 0.000 0.631 471 A CB -0.463 18.540 19.000 0.004 0.000 0.814 471 A HN 0.088 nan 8.150 nan 0.000 0.446 472 D N -0.584 119.789 120.400 -0.045 0.000 2.144 472 D HA -0.093 4.542 4.640 -0.007 0.000 0.200 472 D C 1.826 178.065 176.300 -0.103 0.000 0.978 472 D CA 1.086 55.043 54.000 -0.072 0.000 0.833 472 D CB -0.402 40.357 40.800 -0.068 0.000 0.961 472 D HN 0.371 nan 8.370 nan 0.000 0.470 473 L N 0.964 122.134 121.223 -0.088 0.000 2.017 473 L HA -0.160 4.176 4.340 -0.007 0.000 0.208 473 L C 2.264 179.016 176.870 -0.196 0.000 1.073 473 L CA 1.750 56.519 54.840 -0.120 0.000 0.745 473 L CB -0.652 41.384 42.059 -0.039 0.000 0.894 473 L HN -0.036 nan 8.230 nan 0.000 0.432 474 Q N -0.841 118.685 119.800 -0.458 0.000 2.124 474 Q HA -0.219 4.117 4.340 -0.007 0.000 0.202 474 Q C 2.092 177.883 176.000 -0.348 0.000 0.977 474 Q CA 1.760 57.079 55.803 -0.807 0.000 0.850 474 Q CB -0.180 27.717 28.738 -1.402 0.000 0.901 474 Q HN 0.656 nan 8.270 nan 0.000 0.429 475 A N 0.904 123.586 122.820 -0.230 0.000 1.877 475 A HA -0.180 4.135 4.320 -0.007 0.000 0.216 475 A C 1.996 179.556 177.584 -0.040 0.000 1.186 475 A CA 1.471 53.436 52.037 -0.119 0.000 0.620 475 A CB -0.708 18.242 19.000 -0.082 0.000 0.822 475 A HN 0.474 nan 8.150 nan 0.000 0.443 476 I N -0.483 120.072 120.570 -0.024 0.000 2.142 476 I HA -0.337 3.829 4.170 -0.007 0.000 0.240 476 I C 2.524 178.710 176.117 0.113 0.000 1.078 476 I CA 1.400 62.738 61.300 0.064 0.000 1.343 476 I CB -0.550 37.424 38.000 -0.044 0.000 1.046 476 I HN 0.383 nan 8.210 nan 0.000 0.405 477 C N 0.021 119.358 119.300 0.061 0.000 2.440 477 C HA -0.102 4.354 4.460 -0.007 0.000 0.278 477 C C 3.164 178.217 174.990 0.104 0.000 1.295 477 C CA 0.962 60.060 59.018 0.132 0.000 1.738 477 C CB -0.969 26.885 27.740 0.191 0.000 1.987 477 C HN 0.485 nan 8.230 nan 0.000 0.492 478 S N 0.651 116.365 115.700 0.024 0.000 2.383 478 S HA -0.186 4.280 4.470 -0.007 0.000 0.227 478 S C 1.791 176.389 174.600 -0.004 0.000 1.026 478 S CA 1.626 59.825 58.200 -0.001 0.000 0.981 478 S CB -0.371 62.788 63.200 -0.070 0.000 0.818 478 S HN 0.576 nan 8.310 nan 0.000 0.472 479 M N 2.218 121.819 119.600 0.001 0.000 2.117 479 M HA 0.027 4.502 4.480 -0.007 0.000 0.262 479 M C 1.993 178.277 176.300 -0.027 0.000 1.065 479 M CA 1.703 56.968 55.300 -0.058 0.000 1.114 479 M CB -1.199 31.364 32.600 -0.060 0.000 1.361 479 M HN 0.275 nan 8.290 nan 0.000 0.408 480 G N -0.201 108.665 108.800 0.111 0.000 2.422 480 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.218 480 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.218 480 G C 1.560 176.544 174.900 0.140 0.000 1.146 480 G CA 1.128 46.315 45.100 0.143 0.000 0.769 480 G HN 0.542 nan 8.290 nan 0.000 0.547 481 I N 0.649 121.306 120.570 0.146 0.000 2.394 481 I HA -0.118 4.047 4.170 -0.007 0.000 0.251 481 I C 2.449 178.683 176.117 0.195 0.000 1.136 481 I CA 0.545 61.970 61.300 0.209 0.000 1.425 481 I CB -0.124 38.000 38.000 0.207 0.000 1.079 481 I HN 0.086 nan 8.210 nan 0.000 0.425 482 N N 0.706 119.447 118.700 0.069 0.000 2.270 482 N HA -0.050 4.686 4.740 -0.007 0.000 0.181 482 N C 1.958 177.516 175.510 0.080 0.000 1.016 482 N CA 1.081 54.153 53.050 0.038 0.000 0.870 482 N CB 0.007 38.440 38.487 -0.090 0.000 0.979 482 N HN 0.334 nan 8.380 nan 0.000 0.431 483 L N -0.383 120.830 121.223 -0.017 0.000 2.093 483 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 483 L C 2.218 179.104 176.870 0.027 0.000 1.085 483 L CA 0.763 55.479 54.840 -0.207 0.000 0.755 483 L CB -0.447 41.360 42.059 -0.420 0.000 0.904 483 L HN 0.068 nan 8.230 nan 0.000 0.435 484 F N 0.771 120.716 119.950 -0.008 0.000 2.134 484 F HA -0.198 4.325 4.527 -0.007 0.000 0.299 484 F C 2.806 178.607 175.800 0.001 0.000 1.097 484 F CA 1.343 59.364 58.000 0.036 0.000 1.264 484 F CB -0.296 38.752 39.000 0.080 0.000 1.001 484 F HN -0.115 nan 8.300 nan 0.000 0.479 485 R N 0.938 121.430 120.500 -0.014 0.000 2.096 485 R HA -0.156 4.180 4.340 -0.007 0.000 0.240 485 R C 2.116 178.243 176.300 -0.288 0.000 1.139 485 R CA 2.178 58.178 56.100 -0.167 0.000 0.952 485 R CB -1.086 29.180 30.300 -0.057 0.000 0.854 485 R HN 0.346 nan 8.270 nan 0.000 0.436 486 V N 1.699 121.466 119.914 -0.245 0.000 2.295 486 V HA -0.251 3.865 4.120 -0.007 0.000 0.246 486 V C 2.656 178.403 176.094 -0.578 0.000 1.049 486 V CA 1.762 63.798 62.300 -0.440 0.000 1.024 486 V CB -0.502 31.120 31.823 -0.334 0.000 0.648 486 V HN 0.262 nan 8.190 nan 0.000 0.447 487 L N -1.103 119.964 121.223 -0.261 0.000 2.012 487 L HA -0.217 4.119 4.340 -0.007 0.000 0.210 487 L C 2.631 179.382 176.870 -0.199 0.000 1.073 487 L CA 1.402 56.170 54.840 -0.121 0.000 0.748 487 L CB -0.569 41.501 42.059 0.018 0.000 0.891 487 L HN 0.292 nan 8.230 nan 0.000 0.431 488 M N -0.806 118.559 119.600 -0.391 0.000 2.279 488 M HA -0.133 4.342 4.480 -0.007 0.000 0.264 488 M C 2.268 178.444 176.300 -0.207 0.000 1.062 488 M CA 1.575 56.664 55.300 -0.352 0.000 1.099 488 M CB -1.381 30.864 32.600 -0.592 0.000 1.394 488 M HN 0.243 nan 8.290 nan 0.000 0.426 489 T N -0.328 114.050 114.554 -0.292 0.000 2.777 489 T HA -0.126 4.219 4.350 -0.007 0.000 0.266 489 T C 1.586 176.274 174.700 -0.021 0.000 1.040 489 T CA 1.162 63.123 62.100 -0.232 0.000 1.141 489 T CB -0.279 68.320 68.868 -0.448 0.000 0.868 489 T HN 0.224 nan 8.240 nan 0.000 0.444 490 Y N 1.038 121.332 120.300 -0.010 0.000 2.352 490 Y HA 0.160 4.705 4.550 -0.008 0.000 0.292 490 Y C 1.969 178.097 175.900 0.379 0.000 1.136 490 Y CA -0.087 58.147 58.100 0.222 0.000 1.227 490 Y CB -0.697 37.826 38.460 0.105 0.000 0.991 490 Y HN 0.187 nan 8.280 nan 0.000 0.545 491 L N -0.464 120.948 121.223 0.316 0.000 2.567 491 L HA 0.017 4.353 4.340 -0.007 0.000 0.225 491 L C 2.248 179.164 176.870 0.077 0.000 1.119 491 L CA 0.244 55.216 54.840 0.220 0.000 0.871 491 L CB -0.220 41.919 42.059 0.134 0.000 1.036 491 L HN 0.050 nan 8.230 nan 0.000 0.459 492 K N 1.363 121.804 120.400 0.068 0.000 2.074 492 K HA -0.188 4.128 4.320 -0.007 0.000 0.209 492 K C -0.670 175.906 176.600 -0.041 0.000 1.048 492 K CA 1.614 57.912 56.287 0.019 0.000 0.926 492 K CB -0.558 31.968 32.500 0.043 0.000 0.713 492 K HN 0.170 nan 8.250 nan 0.000 0.444 493 P HA -0.096 nan 4.420 nan 0.000 0.223 493 P C 0.929 178.063 177.300 -0.276 0.000 1.151 493 P CA 0.853 63.787 63.100 -0.276 0.000 0.787 493 P CB 0.229 31.585 31.700 -0.573 0.000 0.788 494 V N -1.453 118.323 119.914 -0.230 0.000 2.500 494 V HA -0.002 4.114 4.120 -0.007 0.000 0.243 494 V C 1.284 177.401 176.094 0.038 0.000 1.039 494 V CA 1.127 63.362 62.300 -0.107 0.000 1.053 494 V CB -0.626 31.195 31.823 -0.003 0.000 0.695 494 V HN -0.009 nan 8.190 nan 0.000 0.463 495 L N 0.841 122.095 121.223 0.051 0.000 2.506 495 L HA 0.322 4.658 4.340 -0.007 0.000 0.247 495 L C -1.947 174.969 176.870 0.077 0.000 1.141 495 L CA -1.344 53.552 54.840 0.093 0.000 0.973 495 L CB 1.087 43.197 42.059 0.084 0.000 1.319 495 L HN 0.114 nan 8.230 nan 0.000 0.455 496 P HA -0.188 nan 4.420 nan 0.000 0.216 496 P C 1.369 178.715 177.300 0.076 0.000 1.153 496 P CA 1.252 64.391 63.100 0.065 0.000 0.858 496 P CB 0.296 32.038 31.700 0.069 0.000 0.789 497 K N -0.910 119.549 120.400 0.098 0.000 2.044 497 K HA -0.025 4.291 4.320 -0.007 0.000 0.204 497 K C 1.991 178.657 176.600 0.110 0.000 1.049 497 K CA 0.808 57.153 56.287 0.097 0.000 0.945 497 K CB -1.418 31.140 32.500 0.096 0.000 0.724 497 K HN 0.107 nan 8.250 nan 0.000 0.440 498 L N 1.725 123.036 121.223 0.147 0.000 2.079 498 L HA -0.137 4.198 4.340 -0.007 0.000 0.210 498 L C 1.899 178.835 176.870 0.110 0.000 1.081 498 L CA 1.928 56.866 54.840 0.164 0.000 0.752 498 L CB -0.998 41.178 42.059 0.194 0.000 0.896 498 L HN 0.118 nan 8.230 nan 0.000 0.433 499 T N -0.397 114.203 114.554 0.076 0.000 2.746 499 T HA -0.175 4.170 4.350 -0.007 0.000 0.267 499 T C 1.681 176.416 174.700 0.059 0.000 1.039 499 T CA 1.750 63.876 62.100 0.043 0.000 1.142 499 T CB -0.201 68.681 68.868 0.023 0.000 0.866 499 T HN 0.505 nan 8.240 nan 0.000 0.444 500 E N 0.795 121.035 120.200 0.067 0.000 2.077 500 E HA -0.097 4.249 4.350 -0.007 0.000 0.193 500 E C 2.565 179.216 176.600 0.086 0.000 0.989 500 E CA 0.787 57.228 56.400 0.068 0.000 0.800 500 E CB -0.104 29.635 29.700 0.065 0.000 0.746 500 E HN 0.404 nan 8.360 nan 0.000 0.452 501 R N 0.380 120.937 120.500 0.095 0.000 2.115 501 R HA -0.047 4.289 4.340 -0.007 0.000 0.230 501 R C 2.322 178.703 176.300 0.135 0.000 1.111 501 R CA 0.944 57.107 56.100 0.105 0.000 0.976 501 R CB -0.204 30.151 30.300 0.092 0.000 0.870 501 R HN 0.094 nan 8.270 nan 0.000 0.445 502 A N 1.469 124.382 122.820 0.156 0.000 1.898 502 A HA -0.160 4.155 4.320 -0.007 0.000 0.216 502 A C 1.845 179.561 177.584 0.220 0.000 1.181 502 A CA 1.167 53.363 52.037 0.265 0.000 0.620 502 A CB -0.214 18.907 19.000 0.201 0.000 0.819 502 A HN 0.289 nan 8.150 nan 0.000 0.442 503 E N -0.136 120.134 120.200 0.117 0.000 2.150 503 E HA -0.050 4.295 4.350 -0.007 0.000 0.193 503 E C 2.222 178.874 176.600 0.086 0.000 0.985 503 E CA 0.770 57.213 56.400 0.073 0.000 0.814 503 E CB -0.241 29.487 29.700 0.047 0.000 0.752 503 E HN 0.623 nan 8.360 nan 0.000 0.466 504 A N 1.229 124.121 122.820 0.120 0.000 1.898 504 A HA -0.167 4.149 4.320 -0.007 0.000 0.216 504 A C 1.975 179.666 177.584 0.179 0.000 1.181 504 A CA 1.031 53.145 52.037 0.129 0.000 0.620 504 A CB -0.631 18.450 19.000 0.134 0.000 0.819 504 A HN 0.367 nan 8.150 nan 0.000 0.442 505 F N 0.780 120.774 119.950 0.073 0.000 2.102 505 F HA -0.065 4.458 4.527 -0.008 0.000 0.298 505 F C 1.632 177.507 175.800 0.125 0.000 1.105 505 F CA 1.590 59.646 58.000 0.094 0.000 1.239 505 F CB -0.499 38.459 39.000 -0.069 0.000 0.991 505 F HN 0.102 nan 8.300 nan 0.000 0.474 506 L N 0.368 121.382 121.223 -0.348 0.000 2.478 506 L HA -0.038 4.297 4.340 -0.007 0.000 0.223 506 L C 0.409 177.261 176.870 -0.030 0.000 1.140 506 L CA 0.955 55.559 54.840 -0.394 0.000 0.842 506 L CB -1.094 40.843 42.059 -0.204 0.000 0.953 506 L HN 0.284 nan 8.230 nan 0.000 0.452 507 N N -0.056 118.653 118.700 0.014 0.000 2.740 507 N HA -0.151 4.585 4.740 -0.007 0.000 0.248 507 N C -0.939 174.639 175.510 0.114 0.000 1.062 507 N CA 0.741 53.831 53.050 0.066 0.000 0.704 507 N CB -0.658 37.840 38.487 0.018 0.000 0.968 507 N HN 0.308 nan 8.380 nan 0.000 0.547 508 T N -0.997 113.590 114.554 0.056 0.000 3.047 508 T HA 0.162 4.507 4.350 -0.007 0.000 0.340 508 T C -0.897 173.807 174.700 0.007 0.000 1.421 508 T CA -0.880 61.239 62.100 0.031 0.000 1.090 508 T CB 2.192 71.043 68.868 -0.027 0.000 1.292 508 T HN 0.237 nan 8.240 nan 0.000 0.480 509 E N 2.280 122.484 120.200 0.007 0.000 2.331 509 E HA 0.425 4.771 4.350 -0.007 0.000 0.272 509 E C -0.909 175.682 176.600 -0.016 0.000 1.036 509 E CA -0.608 55.794 56.400 0.004 0.000 0.864 509 E CB 0.584 30.291 29.700 0.011 0.000 1.035 509 E HN 0.487 nan 8.360 nan 0.000 0.408 510 L N 4.445 125.656 121.223 -0.020 0.000 2.264 510 L HA 0.313 4.649 4.340 -0.007 0.000 0.289 510 L C 0.295 177.159 176.870 -0.010 0.000 1.044 510 L CA -0.536 54.279 54.840 -0.042 0.000 0.807 510 L CB 1.148 43.166 42.059 -0.068 0.000 1.192 510 L HN 0.646 nan 8.230 nan 0.000 0.425 511 T N -2.091 112.457 114.554 -0.009 0.000 2.908 511 T HA 0.178 4.523 4.350 -0.007 0.000 0.290 511 T C 0.736 175.478 174.700 0.070 0.000 1.034 511 T CA -0.738 61.389 62.100 0.045 0.000 1.010 511 T CB 1.762 70.651 68.868 0.035 0.000 1.068 511 T HN 0.648 nan 8.240 nan 0.000 0.481 512 W N 1.442 122.721 121.300 -0.034 0.000 2.335 512 W HA -0.144 4.512 4.660 -0.006 0.000 0.311 512 W C 0.663 177.186 176.519 0.008 0.000 1.213 512 W CA 1.976 59.325 57.345 0.006 0.000 1.274 512 W CB -0.180 29.281 29.460 0.002 0.000 1.148 512 W HN 0.765 nan 8.180 nan 0.000 0.498 513 D N -0.754 119.743 120.400 0.162 0.000 2.277 513 D HA -0.045 4.591 4.640 -0.007 0.000 0.208 513 D C 2.310 178.607 176.300 -0.004 0.000 0.962 513 D CA 1.376 55.422 54.000 0.076 0.000 0.865 513 D CB -0.995 39.860 40.800 0.092 0.000 0.939 513 D HN 0.222 nan 8.370 nan 0.000 0.510 514 G N 1.913 110.700 108.800 -0.021 0.000 2.462 514 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.220 514 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.220 514 G C 1.714 176.575 174.900 -0.064 0.000 1.121 514 G CA 0.777 45.851 45.100 -0.042 0.000 0.758 514 G HN 0.482 nan 8.290 nan 0.000 0.559 515 I N -2.199 118.301 120.570 -0.116 0.000 2.567 515 I HA -0.119 4.047 4.170 -0.007 0.000 0.257 515 I C 2.115 178.245 176.117 0.022 0.000 1.184 515 I CA 1.048 62.285 61.300 -0.105 0.000 1.451 515 I CB -0.255 37.573 38.000 -0.287 0.000 1.089 515 I HN 0.012 nan 8.210 nan 0.000 0.441 516 Q N 1.360 121.162 119.800 0.003 0.000 2.364 516 Q HA -0.060 4.276 4.340 -0.007 0.000 0.207 516 Q C 0.190 176.229 176.000 0.065 0.000 0.970 516 Q CA 1.069 56.903 55.803 0.053 0.000 0.888 516 Q CB -0.235 28.519 28.738 0.027 0.000 0.951 516 Q HN 0.708 nan 8.270 nan 0.000 0.469 517 Q N 1.054 120.868 119.800 0.024 0.000 2.508 517 Q HA 0.275 4.610 4.340 -0.007 0.000 0.247 517 Q C -2.266 173.690 176.000 -0.073 0.000 1.047 517 Q CA -1.638 54.150 55.803 -0.026 0.000 0.783 517 Q CB 1.586 30.302 28.738 -0.036 0.000 1.172 517 Q HN 0.026 nan 8.270 nan 0.000 0.515 518 P HA -0.010 nan 4.420 nan 0.000 0.271 518 P C -0.604 176.551 177.300 -0.243 0.000 1.233 518 P CA -0.224 62.700 63.100 -0.293 0.000 0.789 518 P CB 1.045 32.327 31.700 -0.696 0.000 0.951 519 L N 1.885 122.950 121.223 -0.264 0.000 2.325 519 L HA 0.301 4.637 4.340 -0.007 0.000 0.284 519 L C 0.302 177.067 176.870 -0.174 0.000 1.089 519 L CA -0.138 54.528 54.840 -0.291 0.000 0.836 519 L CB -0.416 41.375 42.059 -0.446 0.000 1.184 519 L HN 0.194 nan 8.230 nan 0.000 0.444 520 L N 2.700 123.864 121.223 -0.099 0.000 2.386 520 L HA 0.536 4.871 4.340 -0.007 0.000 0.271 520 L C 0.935 177.810 176.870 0.009 0.000 0.993 520 L CA -0.861 53.942 54.840 -0.061 0.000 0.819 520 L CB 1.853 43.860 42.059 -0.087 0.000 1.294 520 L HN 0.762 nan 8.230 nan 0.000 0.414 521 G N 0.962 109.766 108.800 0.007 0.000 2.395 521 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.300 521 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.300 521 G C -0.073 174.863 174.900 0.060 0.000 0.998 521 G CA 0.338 45.450 45.100 0.020 0.000 1.046 521 G HN 0.821 nan 8.290 nan 0.000 0.513 522 H N -0.591 118.453 119.070 -0.044 0.000 2.489 522 H HA 0.580 5.131 4.556 -0.007 0.000 0.343 522 H C 0.058 175.364 175.328 -0.036 0.000 1.086 522 H CA -0.957 55.063 56.048 -0.045 0.000 1.198 522 H CB 1.619 31.341 29.762 -0.066 0.000 1.490 522 H HN 0.116 nan 8.280 nan 0.000 0.504 523 K N 4.356 124.511 120.400 -0.409 0.000 2.297 523 K HA 0.269 4.585 4.320 -0.007 0.000 0.286 523 K C -0.811 175.648 176.600 -0.234 0.000 1.053 523 K CA -0.451 55.695 56.287 -0.235 0.000 0.940 523 K CB 0.230 32.615 32.500 -0.192 0.000 1.019 523 K HN 0.397 nan 8.250 nan 0.000 0.475 524 V N 1.088 120.974 119.914 -0.046 0.000 2.994 524 V HA 0.638 4.754 4.120 -0.007 0.000 0.318 524 V C -0.560 175.581 176.094 0.077 0.000 1.085 524 V CA -1.041 61.229 62.300 -0.050 0.000 0.998 524 V CB 1.854 33.595 31.823 -0.136 0.000 1.063 524 V HN 0.738 nan 8.190 nan 0.000 0.447 525 N N 1.423 120.226 118.700 0.171 0.000 2.417 525 N HA 0.576 5.312 4.740 -0.007 0.000 0.300 525 N C -2.824 172.952 175.510 0.442 0.000 1.102 525 N CA -1.474 51.729 53.050 0.255 0.000 0.886 525 N CB 1.672 40.282 38.487 0.204 0.000 1.203 525 N HN 0.498 nan 8.380 nan 0.000 0.496 526 P HA 0.185 nan 4.420 nan 0.000 0.270 526 P C -0.933 176.494 177.300 0.213 0.000 1.223 526 P CA 0.133 63.319 63.100 0.143 0.000 0.785 526 P CB 0.344 32.055 31.700 0.019 0.000 0.923 527 F N -1.727 118.218 119.950 -0.008 0.000 2.619 527 F HA 0.661 5.184 4.527 -0.007 0.000 0.308 527 F C -0.352 175.407 175.800 -0.069 0.000 1.097 527 F CA -1.554 56.427 58.000 -0.032 0.000 0.953 527 F CB 1.243 40.191 39.000 -0.087 0.000 1.287 527 F HN 0.053 nan 8.300 nan 0.000 0.446 528 K N 2.074 122.540 120.400 0.110 0.000 2.118 528 K HA 0.727 5.042 4.320 -0.007 0.000 0.240 528 K C 0.168 176.867 176.600 0.165 0.000 1.035 528 K CA -0.205 56.099 56.287 0.029 0.000 0.899 528 K CB 1.070 33.590 32.500 0.034 0.000 1.085 528 K HN 1.088 nan 8.250 nan 0.000 0.498 529 A N 2.469 125.337 122.820 0.081 0.000 2.608 529 A HA -0.083 4.232 4.320 -0.007 0.000 0.246 529 A C 0.897 178.578 177.584 0.162 0.000 0.998 529 A CA 0.523 52.632 52.037 0.121 0.000 0.796 529 A CB -0.472 18.552 19.000 0.041 0.000 0.895 529 A HN 0.781 nan 8.150 nan 0.000 0.508 530 L N 1.306 122.640 121.223 0.187 0.000 2.209 530 L HA 0.105 4.441 4.340 -0.007 0.000 0.207 530 L C 0.200 177.175 176.870 0.174 0.000 1.094 530 L CA 0.909 55.810 54.840 0.103 0.000 0.790 530 L CB -0.044 41.985 42.059 -0.050 0.000 0.932 530 L HN 0.789 nan 8.230 nan 0.000 0.447 531 Y N -0.136 120.185 120.300 0.035 0.000 2.314 531 Y HA 0.281 4.827 4.550 -0.008 0.000 0.317 531 Y C -0.902 175.013 175.900 0.024 0.000 1.234 531 Y CA -1.434 56.684 58.100 0.031 0.000 1.111 531 Y CB 0.911 39.384 38.460 0.023 0.000 1.283 531 Y HN -0.072 nan 8.280 nan 0.000 0.418 532 N N 4.287 122.996 118.700 0.015 0.000 2.489 532 N HA 0.474 5.209 4.740 -0.007 0.000 0.284 532 N C -0.537 175.058 175.510 0.141 0.000 1.158 532 N CA -0.793 52.295 53.050 0.064 0.000 0.965 532 N CB 1.320 39.797 38.487 -0.016 0.000 1.195 532 N HN 0.591 nan 8.380 nan 0.000 0.506 533 R N 0.419 120.982 120.500 0.105 0.000 2.694 533 R HA 0.345 4.680 4.340 -0.007 0.000 0.268 533 R C 0.505 176.863 176.300 0.096 0.000 1.061 533 R CA -0.066 56.094 56.100 0.100 0.000 1.133 533 R CB 0.401 30.735 30.300 0.057 0.000 1.020 533 R HN 0.597 nan 8.270 nan 0.000 0.475 534 I N -1.876 118.757 120.570 0.104 0.000 3.023 534 I HA 0.612 4.777 4.170 -0.007 0.000 0.312 534 I C -0.983 175.202 176.117 0.114 0.000 1.056 534 I CA -1.166 60.224 61.300 0.150 0.000 1.033 534 I CB 2.319 40.464 38.000 0.242 0.000 1.233 534 I HN 0.565 nan 8.210 nan 0.000 0.462 535 D N 2.386 122.879 120.400 0.154 0.000 2.583 535 D HA 0.281 4.917 4.640 -0.007 0.000 0.248 535 D C 0.359 176.747 176.300 0.146 0.000 1.209 535 D CA -0.811 53.257 54.000 0.112 0.000 0.848 535 D CB 1.153 41.995 40.800 0.070 0.000 1.431 535 D HN 0.441 nan 8.370 nan 0.000 0.436 536 M N 0.240 119.905 119.600 0.108 0.000 2.267 536 M HA -0.069 4.407 4.480 -0.007 0.000 0.263 536 M C 1.741 178.099 176.300 0.096 0.000 1.063 536 M CA 1.391 56.757 55.300 0.110 0.000 1.090 536 M CB -0.873 31.772 32.600 0.076 0.000 1.392 536 M HN 0.529 nan 8.290 nan 0.000 0.422 537 R N -0.286 120.257 120.500 0.071 0.000 2.096 537 R HA -0.170 4.165 4.340 -0.007 0.000 0.235 537 R C 2.139 178.463 176.300 0.040 0.000 1.127 537 R CA 1.284 57.410 56.100 0.044 0.000 0.968 537 R CB -0.254 30.063 30.300 0.027 0.000 0.861 537 R HN 0.578 nan 8.270 nan 0.000 0.440 538 Q N -0.141 119.697 119.800 0.064 0.000 2.119 538 Q HA -0.086 4.250 4.340 -0.007 0.000 0.201 538 Q C 2.165 178.192 176.000 0.045 0.000 0.972 538 Q CA 1.157 56.958 55.803 -0.003 0.000 0.847 538 Q CB 0.089 28.799 28.738 -0.046 0.000 0.903 538 Q HN 0.152 nan 8.270 nan 0.000 0.433 539 V N 1.392 121.443 119.914 0.228 0.000 2.358 539 V HA -0.249 3.866 4.120 -0.007 0.000 0.246 539 V C 1.883 178.002 176.094 0.042 0.000 1.047 539 V CA 1.899 64.323 62.300 0.206 0.000 1.035 539 V CB -0.443 31.500 31.823 0.200 0.000 0.658 539 V HN 0.358 nan 8.190 nan 0.000 0.452 540 E N 0.405 120.625 120.200 0.034 0.000 2.077 540 E HA -0.209 4.136 4.350 -0.007 0.000 0.193 540 E C 2.317 178.895 176.600 -0.036 0.000 0.989 540 E CA 1.338 57.742 56.400 0.006 0.000 0.800 540 E CB -0.352 29.359 29.700 0.018 0.000 0.746 540 E HN 0.606 nan 8.360 nan 0.000 0.452 541 A N 1.291 124.077 122.820 -0.057 0.000 1.902 541 A HA -0.166 4.150 4.320 -0.007 0.000 0.217 541 A C 2.189 179.618 177.584 -0.259 0.000 1.181 541 A CA 1.095 53.091 52.037 -0.068 0.000 0.623 541 A CB -0.519 18.490 19.000 0.015 0.000 0.818 541 A HN 0.243 nan 8.150 nan 0.000 0.443 542 L N -0.050 120.838 121.223 -0.559 0.000 2.017 542 L HA -0.105 4.230 4.340 -0.007 0.000 0.208 542 L C 2.327 179.026 176.870 -0.284 0.000 1.073 542 L CA 2.050 56.382 54.840 -0.846 0.000 0.745 542 L CB -0.587 41.134 42.059 -0.562 0.000 0.894 542 L HN 0.133 nan 8.230 nan 0.000 0.432 543 V N -0.161 119.675 119.914 -0.130 0.000 2.295 543 V HA -0.251 3.864 4.120 -0.007 0.000 0.246 543 V C 2.670 178.755 176.094 -0.015 0.000 1.049 543 V CA 1.821 64.102 62.300 -0.033 0.000 1.024 543 V CB -0.699 31.123 31.823 -0.003 0.000 0.648 543 V HN 0.553 nan 8.190 nan 0.000 0.447 544 E N 0.860 121.045 120.200 -0.025 0.000 2.077 544 E HA -0.188 4.157 4.350 -0.007 0.000 0.193 544 E C 2.108 178.719 176.600 0.018 0.000 0.989 544 E CA 1.738 58.139 56.400 0.002 0.000 0.800 544 E CB -0.501 29.201 29.700 0.003 0.000 0.746 544 E HN 0.513 nan 8.360 nan 0.000 0.452 545 A N -0.233 122.597 122.820 0.017 0.000 1.898 545 A HA -0.135 4.181 4.320 -0.007 0.000 0.216 545 A C 2.430 180.058 177.584 0.072 0.000 1.181 545 A CA 1.808 53.886 52.037 0.068 0.000 0.620 545 A CB -0.677 18.420 19.000 0.162 0.000 0.819 545 A HN 0.285 nan 8.150 nan 0.000 0.442 546 S N -0.282 115.454 115.700 0.060 0.000 2.383 546 S HA -0.130 4.335 4.470 -0.007 0.000 0.227 546 S C 1.923 176.578 174.600 0.092 0.000 1.026 546 S CA 1.498 59.755 58.200 0.095 0.000 0.981 546 S CB -0.193 63.066 63.200 0.097 0.000 0.818 546 S HN 0.609 nan 8.310 nan 0.000 0.472 547 K N 1.201 121.638 120.400 0.062 0.000 2.002 547 K HA -0.117 4.198 4.320 -0.007 0.000 0.209 547 K C 2.677 179.305 176.600 0.046 0.000 1.048 547 K CA 1.613 57.930 56.287 0.051 0.000 0.930 547 K CB -0.415 32.106 32.500 0.035 0.000 0.714 547 K HN 0.504 nan 8.250 nan 0.000 0.438 548 E N 1.722 121.948 120.200 0.044 0.000 2.204 548 E HA -0.206 4.140 4.350 -0.007 0.000 0.195 548 E C 1.567 178.194 176.600 0.045 0.000 0.990 548 E CA 1.467 57.890 56.400 0.038 0.000 0.821 548 E CB -0.614 29.107 29.700 0.036 0.000 0.750 548 E HN 0.517 nan 8.360 nan 0.000 0.477 549 E N -1.079 119.159 120.200 0.064 0.000 2.427 549 E HA 0.295 4.641 4.350 -0.007 0.000 0.196 549 E C 0.946 177.585 176.600 0.066 0.000 1.028 549 E CA 0.527 56.970 56.400 0.072 0.000 0.864 549 E CB 0.337 30.099 29.700 0.103 0.000 0.813 549 E HN 0.634 nan 8.360 nan 0.000 0.514 550 V N 0.000 119.946 119.914 0.054 0.000 2.409 550 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 550 V CA 0.000 62.314 62.300 0.024 0.000 1.235 550 V CB 0.000 31.831 31.823 0.013 0.000 1.184 550 V HN 0.000 nan 8.190 nan 0.000 0.556