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 1pfw_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 EASKEE 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 0.000 177.639 177.584 0.092 0.000 1.274 4 A CA 0.000 52.119 52.037 0.136 0.000 0.836 4 A CB 0.000 19.052 19.000 0.086 0.000 0.831 5 K N 1.452 121.898 120.400 0.077 0.000 2.258 5 K HA 0.378 4.708 4.320 0.016 0.000 0.264 5 K C -0.336 176.240 176.600 -0.040 0.000 1.007 5 K CA 0.054 56.276 56.287 -0.108 0.000 0.941 5 K CB 0.886 33.155 32.500 -0.386 0.000 0.966 5 K HN 0.565 nan 8.250 nan 0.000 0.480 6 K N 2.660 123.007 120.400 -0.089 0.000 2.265 6 K HA 0.405 4.735 4.320 0.016 0.000 0.267 6 K C -0.660 175.906 176.600 -0.058 0.000 0.994 6 K CA -0.327 55.924 56.287 -0.060 0.000 0.860 6 K CB 0.897 33.228 32.500 -0.281 0.000 1.099 6 K HN 0.407 nan 8.250 nan 0.000 0.448 7 I N 3.999 124.651 120.570 0.135 0.000 2.498 7 I HA 0.348 4.528 4.170 0.016 0.000 0.290 7 I C -0.870 175.402 176.117 0.260 0.000 1.032 7 I CA -0.912 60.494 61.300 0.177 0.000 1.073 7 I CB 1.885 40.028 38.000 0.238 0.000 1.251 7 I HN 0.395 nan 8.210 nan 0.000 0.426 8 L N 7.378 128.685 121.223 0.141 0.000 2.298 8 L HA 0.667 5.017 4.340 0.016 0.000 0.284 8 L C -1.250 175.679 176.870 0.099 0.000 1.013 8 L CA -0.560 54.289 54.840 0.015 0.000 0.824 8 L CB 1.404 43.281 42.059 -0.303 0.000 1.221 8 L HN 0.345 nan 8.230 nan 0.000 0.418 9 V N 3.217 123.292 119.914 0.268 0.000 2.555 9 V HA 0.655 4.785 4.120 0.016 0.000 0.302 9 V C 0.158 176.529 176.094 0.462 0.000 1.038 9 V CA -0.351 62.184 62.300 0.391 0.000 0.887 9 V CB 2.155 34.257 31.823 0.465 0.000 0.991 9 V HN 0.865 nan 8.190 nan 0.000 0.434 10 T N 0.730 115.528 114.554 0.406 0.000 2.901 10 T HA 0.694 5.054 4.350 0.016 0.000 0.293 10 T C -0.686 174.263 174.700 0.416 0.000 1.084 10 T CA -0.606 61.721 62.100 0.378 0.000 1.008 10 T CB 1.747 70.641 68.868 0.044 0.000 1.170 10 T HN 0.617 nan 8.240 nan 0.000 0.509 11 C N 1.240 120.730 119.300 0.317 0.000 2.667 11 C HA 0.911 5.381 4.460 0.016 0.000 0.323 11 C C 1.041 176.168 174.990 0.228 0.000 1.214 11 C CA -0.635 58.478 59.018 0.158 0.000 1.721 11 C CB 1.115 28.690 27.740 -0.275 0.000 2.275 11 C HN 1.256 nan 8.230 nan 0.000 0.491 12 A N 1.913 124.850 122.820 0.194 0.000 2.483 12 A HA 0.419 4.749 4.320 0.016 0.000 0.238 12 A C -0.203 177.466 177.584 0.140 0.000 1.070 12 A CA 0.091 52.261 52.037 0.221 0.000 0.770 12 A CB -0.018 19.070 19.000 0.146 0.000 1.008 12 A HN 0.831 nan 8.150 nan 0.000 0.497 13 L N 3.406 124.620 121.223 -0.016 0.000 2.369 13 L HA 0.227 4.577 4.340 0.016 0.000 0.279 13 L C -2.114 174.690 176.870 -0.110 0.000 1.108 13 L CA -1.594 53.177 54.840 -0.115 0.000 0.852 13 L CB 0.282 42.155 42.059 -0.309 0.000 1.169 13 L HN 0.445 nan 8.230 nan 0.000 0.452 14 P HA 0.022 nan 4.420 nan 0.000 0.268 14 P C -0.755 176.596 177.300 0.085 0.000 1.204 14 P CA -0.011 63.132 63.100 0.071 0.000 0.768 14 P CB 0.285 32.006 31.700 0.035 0.000 0.842 15 Y N 0.894 121.259 120.300 0.108 0.000 2.610 15 Y HA 0.064 4.622 4.550 0.015 0.000 0.332 15 Y C 1.801 177.792 175.900 0.151 0.000 1.201 15 Y CA -0.720 57.414 58.100 0.057 0.000 1.465 15 Y CB 0.556 39.050 38.460 0.057 0.000 1.283 15 Y HN 0.438 nan 8.280 nan 0.000 0.563 16 A N 2.640 125.604 122.820 0.239 0.000 2.209 16 A HA -0.145 4.185 4.320 0.016 0.000 0.212 16 A C 1.337 178.940 177.584 0.032 0.000 1.158 16 A CA 0.902 52.989 52.037 0.084 0.000 0.742 16 A CB -0.520 18.471 19.000 -0.015 0.000 0.790 16 A HN 0.828 nan 8.150 nan 0.000 0.472 17 N N -0.042 118.708 118.700 0.083 0.000 2.279 17 N HA 0.254 5.004 4.740 0.016 0.000 0.226 17 N C 0.231 175.799 175.510 0.097 0.000 1.126 17 N CA 0.756 53.827 53.050 0.036 0.000 0.846 17 N CB 0.306 38.781 38.487 -0.021 0.000 1.050 17 N HN 0.217 nan 8.380 nan 0.000 0.502 18 G N -0.881 108.031 108.800 0.187 0.000 2.733 18 G HA2 0.428 4.397 3.960 0.016 0.000 0.297 18 G HA3 0.428 4.397 3.960 0.016 0.000 0.297 18 G C -1.307 173.750 174.900 0.262 0.000 1.422 18 G CA -0.465 44.769 45.100 0.222 0.000 0.942 18 G HN 0.078 nan 8.290 nan 0.000 0.510 19 S N 0.485 116.305 115.700 0.201 0.000 2.585 19 S HA 0.360 4.840 4.470 0.016 0.000 0.273 19 S C 0.771 175.324 174.600 -0.078 0.000 1.339 19 S CA -0.520 57.744 58.200 0.106 0.000 1.028 19 S CB 0.658 63.916 63.200 0.097 0.000 0.906 19 S HN 0.413 nan 8.310 nan 0.000 0.528 20 I N 3.514 123.866 120.570 -0.364 0.000 2.556 20 I HA 0.158 4.338 4.170 0.016 0.000 0.284 20 I C 0.646 176.635 176.117 -0.213 0.000 1.114 20 I CA 0.247 61.157 61.300 -0.650 0.000 1.418 20 I CB -0.668 36.801 38.000 -0.885 0.000 1.394 20 I HN 0.769 nan 8.210 nan 0.000 0.552 21 H N 4.443 123.610 119.070 0.162 0.000 2.896 21 H HA 0.526 5.091 4.556 0.017 0.000 0.318 21 H C 0.570 175.886 175.328 -0.020 0.000 1.409 21 H CA -1.004 55.023 56.048 -0.034 0.000 1.328 21 H CB 0.461 30.095 29.762 -0.213 0.000 1.940 21 H HN 0.321 nan 8.280 nan 0.000 0.665 22 L N -0.115 121.196 121.223 0.147 0.000 2.261 22 L HA -0.077 4.273 4.340 0.016 0.000 0.216 22 L C 2.328 179.317 176.870 0.198 0.000 1.114 22 L CA 1.453 56.343 54.840 0.083 0.000 0.777 22 L CB -0.742 41.329 42.059 0.020 0.000 0.910 22 L HN 0.974 nan 8.230 nan 0.000 0.440 23 G N -0.794 108.263 108.800 0.428 0.000 2.404 23 G HA2 -0.249 3.720 3.960 0.016 0.000 0.215 23 G HA3 -0.249 3.720 3.960 0.016 0.000 0.215 23 G C 1.158 176.127 174.900 0.116 0.000 1.174 23 G CA 0.670 45.937 45.100 0.279 0.000 0.780 23 G HN 0.400 nan 8.290 nan 0.000 0.537 24 H N -0.254 118.827 119.070 0.018 0.000 2.319 24 H HA -0.014 4.551 4.556 0.016 0.000 0.299 24 H C 2.750 178.159 175.328 0.135 0.000 1.092 24 H CA 1.642 57.713 56.048 0.038 0.000 1.302 24 H CB -0.058 29.629 29.762 -0.125 0.000 1.373 24 H HN 0.134 nan 8.280 nan 0.000 0.497 25 M N 0.033 119.719 119.600 0.144 0.000 2.202 25 M HA -0.119 4.370 4.480 0.016 0.000 0.262 25 M C 2.239 178.597 176.300 0.096 0.000 1.063 25 M CA 0.887 56.207 55.300 0.035 0.000 1.097 25 M CB -0.896 31.525 32.600 -0.298 0.000 1.382 25 M HN 0.297 nan 8.290 nan 0.000 0.413 26 L N 0.614 121.816 121.223 -0.035 0.000 2.012 26 L HA -0.185 4.164 4.340 0.016 0.000 0.210 26 L C 2.335 179.015 176.870 -0.316 0.000 1.073 26 L CA 2.105 56.691 54.840 -0.423 0.000 0.748 26 L CB -0.800 40.837 42.059 -0.703 0.000 0.891 26 L HN 0.419 nan 8.230 nan 0.000 0.431 27 E N -1.621 118.394 120.200 -0.310 0.000 2.047 27 E HA -0.249 4.111 4.350 0.016 0.000 0.191 27 E C 2.148 178.670 176.600 -0.130 0.000 0.987 27 E CA 1.294 57.511 56.400 -0.304 0.000 0.799 27 E CB -0.245 29.402 29.700 -0.087 0.000 0.752 27 E HN 0.680 nan 8.360 nan 0.000 0.449 28 H N -0.110 118.951 119.070 -0.015 0.000 2.423 28 H HA -0.060 4.506 4.556 0.016 0.000 0.297 28 H C 2.308 177.647 175.328 0.018 0.000 1.075 28 H CA 1.270 57.327 56.048 0.016 0.000 1.342 28 H CB 0.153 29.884 29.762 -0.052 0.000 1.395 28 H HN 0.289 nan 8.280 nan 0.000 0.530 29 I N 0.724 121.369 120.570 0.125 0.000 2.286 29 I HA -0.247 3.933 4.170 0.016 0.000 0.245 29 I C 2.853 179.015 176.117 0.075 0.000 1.104 29 I CA 0.905 62.280 61.300 0.124 0.000 1.397 29 I CB -0.226 37.897 38.000 0.205 0.000 1.072 29 I HN 0.224 nan 8.210 nan 0.000 0.417 30 Q N 1.297 121.112 119.800 0.025 0.000 2.061 30 Q HA -0.257 4.093 4.340 0.016 0.000 0.204 30 Q C 2.305 178.205 176.000 -0.166 0.000 0.984 30 Q CA 2.230 58.072 55.803 0.066 0.000 0.846 30 Q CB -0.113 28.588 28.738 -0.062 0.000 0.902 30 Q HN 0.533 nan 8.270 nan 0.000 0.421 31 A N 0.588 123.048 122.820 -0.601 0.000 1.902 31 A HA -0.226 4.104 4.320 0.016 0.000 0.217 31 A C 1.722 178.957 177.584 -0.582 0.000 1.181 31 A CA 1.835 53.177 52.037 -1.158 0.000 0.623 31 A CB -0.846 17.552 19.000 -1.003 0.000 0.818 31 A HN 0.624 nan 8.150 nan 0.000 0.443 32 D N -0.681 119.561 120.400 -0.264 0.000 2.144 32 D HA -0.118 4.532 4.640 0.016 0.000 0.199 32 D C 1.772 177.984 176.300 -0.147 0.000 0.984 32 D CA 1.419 55.325 54.000 -0.158 0.000 0.834 32 D CB -0.034 40.811 40.800 0.075 0.000 0.955 32 D HN 0.140 nan 8.370 nan 0.000 0.465 33 V N -0.367 119.483 119.914 -0.106 0.000 2.295 33 V HA -0.189 3.941 4.120 0.016 0.000 0.246 33 V C 1.949 177.937 176.094 -0.178 0.000 1.049 33 V CA 1.750 63.904 62.300 -0.242 0.000 1.024 33 V CB -0.693 30.876 31.823 -0.423 0.000 0.648 33 V HN 0.433 nan 8.190 nan 0.000 0.447 34 W N 0.276 121.509 121.300 -0.111 0.000 2.358 34 W HA -0.171 4.498 4.660 0.015 0.000 0.303 34 W C 2.375 178.863 176.519 -0.051 0.000 1.208 34 W CA 1.986 59.354 57.345 0.038 0.000 1.274 34 W CB -0.380 29.191 29.460 0.184 0.000 1.138 34 W HN 0.017 nan 8.180 nan 0.000 0.515 35 V N 0.954 120.837 119.914 -0.051 0.000 2.295 35 V HA -0.313 3.816 4.120 0.016 0.000 0.246 35 V C 2.436 178.410 176.094 -0.200 0.000 1.049 35 V CA 2.295 64.469 62.300 -0.210 0.000 1.024 35 V CB -0.795 30.731 31.823 -0.495 0.000 0.648 35 V HN 0.136 nan 8.190 nan 0.000 0.447 36 R N -1.340 119.056 120.500 -0.173 0.000 2.096 36 R HA -0.195 4.155 4.340 0.016 0.000 0.235 36 R C 2.318 178.503 176.300 -0.192 0.000 1.127 36 R CA 1.953 57.966 56.100 -0.146 0.000 0.968 36 R CB -0.492 29.733 30.300 -0.125 0.000 0.861 36 R HN 0.646 nan 8.270 nan 0.000 0.440 37 Y N 1.926 122.002 120.300 -0.373 0.000 2.163 37 Y HA -0.217 4.342 4.550 0.016 0.000 0.288 37 Y C 2.289 177.943 175.900 -0.411 0.000 1.136 37 Y CA 1.458 59.299 58.100 -0.432 0.000 1.147 37 Y CB -0.099 38.043 38.460 -0.529 0.000 0.987 37 Y HN -0.041 nan 8.280 nan 0.000 0.509 38 Q N 0.524 119.993 119.800 -0.553 0.000 2.135 38 Q HA -0.190 4.160 4.340 0.016 0.000 0.204 38 Q C 2.290 178.059 176.000 -0.386 0.000 0.981 38 Q CA 1.735 57.231 55.803 -0.512 0.000 0.856 38 Q CB -0.399 28.068 28.738 -0.452 0.000 0.902 38 Q HN 0.580 nan 8.270 nan 0.000 0.425 39 R N -0.145 120.183 120.500 -0.286 0.000 2.092 39 R HA 0.047 4.397 4.340 0.016 0.000 0.231 39 R C 2.341 178.490 176.300 -0.252 0.000 1.119 39 R CA 0.911 56.895 56.100 -0.194 0.000 0.970 39 R CB -0.197 30.043 30.300 -0.100 0.000 0.864 39 R HN 0.276 nan 8.270 nan 0.000 0.440 40 M N 0.172 119.582 119.600 -0.316 0.000 2.279 40 M HA -0.093 4.397 4.480 0.016 0.000 0.264 40 M C 1.179 177.251 176.300 -0.380 0.000 1.062 40 M CA 1.278 56.421 55.300 -0.263 0.000 1.099 40 M CB 0.100 32.591 32.600 -0.182 0.000 1.394 40 M HN -0.102 nan 8.290 nan 0.000 0.426 41 R N 0.078 120.185 120.500 -0.656 0.000 2.356 41 R HA 0.211 4.560 4.340 0.016 0.000 0.234 41 R C 1.070 176.953 176.300 -0.695 0.000 0.929 41 R CA 0.404 56.069 56.100 -0.725 0.000 1.084 41 R CB -0.812 28.915 30.300 -0.955 0.000 1.105 41 R HN 0.553 nan 8.270 nan 0.000 0.515 42 G N 0.803 109.317 108.800 -0.478 0.000 2.143 42 G HA2 -0.305 3.665 3.960 0.016 0.000 0.249 42 G HA3 -0.305 3.665 3.960 0.016 0.000 0.249 42 G C -0.144 174.593 174.900 -0.272 0.000 0.981 42 G CA 0.333 45.238 45.100 -0.324 0.000 0.665 42 G HN 0.534 nan 8.290 nan 0.000 0.528 43 H N -0.055 118.941 119.070 -0.124 0.000 2.546 43 H HA 0.510 5.076 4.556 0.016 0.000 0.365 43 H C 0.474 175.786 175.328 -0.027 0.000 1.220 43 H CA -0.084 55.916 56.048 -0.079 0.000 1.386 43 H CB 0.971 30.666 29.762 -0.112 0.000 1.510 43 H HN 0.311 nan 8.280 nan 0.000 0.591 44 E N 2.030 122.328 120.200 0.164 0.000 2.105 44 E HA 0.241 4.601 4.350 0.016 0.000 0.285 44 E C -1.307 175.404 176.600 0.184 0.000 1.055 44 E CA -0.473 56.019 56.400 0.154 0.000 0.843 44 E CB 0.396 30.198 29.700 0.170 0.000 1.067 44 E HN 0.241 nan 8.360 nan 0.000 0.398 45 V N 5.039 125.052 119.914 0.165 0.000 2.555 45 V HA 0.351 4.481 4.120 0.016 0.000 0.302 45 V C -0.236 175.989 176.094 0.219 0.000 1.038 45 V CA -1.030 61.378 62.300 0.179 0.000 0.887 45 V CB 1.885 33.775 31.823 0.112 0.000 0.991 45 V HN 0.682 nan 8.190 nan 0.000 0.434 46 N N 3.502 122.349 118.700 0.244 0.000 2.524 46 N HA 0.350 5.100 4.740 0.016 0.000 0.261 46 N C -1.477 174.253 175.510 0.365 0.000 0.998 46 N CA -0.358 52.860 53.050 0.280 0.000 0.915 46 N CB 1.855 40.477 38.487 0.226 0.000 1.187 46 N HN 0.571 nan 8.380 nan 0.000 0.507 47 F N 4.704 124.786 119.950 0.221 0.000 2.371 47 F HA 0.470 5.007 4.527 0.016 0.000 0.363 47 F C -0.606 175.381 175.800 0.312 0.000 1.122 47 F CA -1.235 56.917 58.000 0.253 0.000 1.129 47 F CB 0.245 39.374 39.000 0.214 0.000 1.173 47 F HN 0.264 nan 8.300 nan 0.000 0.489 48 I N 5.931 126.783 120.570 0.470 0.000 2.569 48 I HA 0.406 4.586 4.170 0.016 0.000 0.296 48 I C -0.052 176.141 176.117 0.127 0.000 1.028 48 I CA -0.535 60.923 61.300 0.263 0.000 1.082 48 I CB 1.134 39.334 38.000 0.333 0.000 1.264 48 I HN 0.627 nan 8.210 nan 0.000 0.429 49 C N 3.863 123.092 119.300 -0.118 0.000 3.293 49 C HA 0.974 5.444 4.460 0.016 0.000 0.362 49 C C -1.073 173.492 174.990 -0.708 0.000 1.539 49 C CA 0.275 59.087 59.018 -0.343 0.000 1.201 49 C CB 1.597 29.022 27.740 -0.525 0.000 1.770 49 C HN 1.102 nan 8.230 nan 0.000 0.440 50 A N 1.632 123.864 122.820 -0.982 0.000 2.489 50 A HA 0.572 4.901 4.320 0.016 0.000 0.293 50 A C -2.273 174.999 177.584 -0.519 0.000 1.004 50 A CA -0.346 51.122 52.037 -0.948 0.000 0.626 50 A CB 0.309 19.083 19.000 -0.376 0.000 1.345 50 A HN 0.725 nan 8.150 nan 0.000 0.447 51 D N 1.013 121.297 120.400 -0.194 0.000 2.255 51 D HA 0.457 5.107 4.640 0.016 0.000 0.249 51 D C -0.926 175.296 176.300 -0.130 0.000 1.078 51 D CA 0.562 54.572 54.000 0.017 0.000 0.896 51 D CB 1.376 42.250 40.800 0.125 0.000 1.194 51 D HN 0.430 nan 8.370 nan 0.000 0.429 52 D N 1.424 121.753 120.400 -0.118 0.000 2.411 52 D HA 0.293 4.943 4.640 0.016 0.000 0.225 52 D C -0.209 176.021 176.300 -0.118 0.000 1.156 52 D CA -0.414 53.456 54.000 -0.216 0.000 0.874 52 D CB 0.717 41.361 40.800 -0.259 0.000 1.034 52 D HN 0.303 nan 8.370 nan 0.000 0.502 53 A N 3.993 126.668 122.820 -0.241 0.000 2.430 53 A HA 0.141 4.470 4.320 0.016 0.000 0.243 53 A C 0.420 177.976 177.584 -0.047 0.000 1.254 53 A CA -0.029 51.927 52.037 -0.135 0.000 0.914 53 A CB -0.076 18.870 19.000 -0.091 0.000 0.998 53 A HN 0.654 nan 8.150 nan 0.000 0.515 54 H N -1.434 117.512 119.070 -0.208 0.000 2.570 54 H HA 0.623 5.186 4.556 0.013 0.000 0.342 54 H C 0.639 175.799 175.328 -0.280 0.000 1.245 54 H CA -0.241 55.622 56.048 -0.308 0.000 1.318 54 H CB 1.486 30.976 29.762 -0.453 0.000 1.694 54 H HN 0.539 nan 8.280 nan 0.000 0.592 55 G N -0.535 108.060 108.800 -0.342 0.000 2.406 55 G HA2 -0.180 3.790 3.960 0.016 0.000 0.680 55 G HA3 -0.180 3.790 3.960 0.016 0.000 0.680 55 G C 0.470 175.061 174.900 -0.514 0.000 1.338 55 G CA -0.201 44.629 45.100 -0.450 0.000 0.941 55 G HN 0.535 nan 8.290 nan 0.000 0.633 56 T N 1.524 115.865 114.554 -0.356 0.000 2.746 56 T HA -0.028 4.332 4.350 0.016 0.000 0.267 56 T C -0.085 174.486 174.700 -0.215 0.000 1.039 56 T CA 2.465 64.406 62.100 -0.264 0.000 1.142 56 T CB -0.731 68.080 68.868 -0.096 0.000 0.866 56 T HN 0.371 nan 8.240 nan 0.000 0.444 57 P HA -0.017 nan 4.420 nan 0.000 0.216 57 P C 1.453 178.710 177.300 -0.072 0.000 1.153 57 P CA 0.960 64.079 63.100 0.031 0.000 0.858 57 P CB -0.141 31.577 31.700 0.030 0.000 0.789 58 I N -1.726 118.763 120.570 -0.136 0.000 2.202 58 I HA -0.236 3.944 4.170 0.016 0.000 0.242 58 I C 2.524 178.498 176.117 -0.238 0.000 1.091 58 I CA 1.408 62.611 61.300 -0.163 0.000 1.368 58 I CB -0.466 37.460 38.000 -0.123 0.000 1.058 58 I HN -0.035 nan 8.210 nan 0.000 0.410 59 M N 0.816 120.260 119.600 -0.260 0.000 2.080 59 M HA -0.254 4.235 4.480 0.016 0.000 0.260 59 M C 2.289 178.444 176.300 -0.241 0.000 1.068 59 M CA 2.023 57.147 55.300 -0.294 0.000 1.109 59 M CB -0.067 32.374 32.600 -0.266 0.000 1.342 59 M HN 0.181 nan 8.290 nan 0.000 0.405 60 L N -0.097 120.996 121.223 -0.217 0.000 2.093 60 L HA -0.214 4.136 4.340 0.016 0.000 0.208 60 L C 2.596 179.401 176.870 -0.109 0.000 1.085 60 L CA 1.394 56.129 54.840 -0.175 0.000 0.755 60 L CB -0.751 41.172 42.059 -0.226 0.000 0.904 60 L HN 0.381 nan 8.230 nan 0.000 0.435 61 K N 0.479 120.823 120.400 -0.095 0.000 2.057 61 K HA -0.176 4.154 4.320 0.016 0.000 0.207 61 K C 2.173 178.708 176.600 -0.108 0.000 1.049 61 K CA 1.282 57.525 56.287 -0.073 0.000 0.931 61 K CB -0.069 32.392 32.500 -0.065 0.000 0.714 61 K HN 0.250 nan 8.250 nan 0.000 0.440 62 A N 1.101 123.821 122.820 -0.165 0.000 1.908 62 A HA -0.232 4.098 4.320 0.016 0.000 0.218 62 A C 2.029 179.525 177.584 -0.146 0.000 1.181 62 A CA 1.616 53.541 52.037 -0.187 0.000 0.627 62 A CB -0.578 18.248 19.000 -0.290 0.000 0.818 62 A HN 0.477 nan 8.150 nan 0.000 0.445 63 Q N -0.757 118.958 119.800 -0.142 0.000 2.124 63 Q HA -0.229 4.121 4.340 0.016 0.000 0.202 63 Q C 2.360 178.312 176.000 -0.080 0.000 0.977 63 Q CA 1.714 57.450 55.803 -0.110 0.000 0.850 63 Q CB -0.183 28.488 28.738 -0.112 0.000 0.901 63 Q HN 0.790 nan 8.270 nan 0.000 0.429 64 Q N -0.135 119.623 119.800 -0.070 0.000 2.050 64 Q HA -0.121 4.229 4.340 0.016 0.000 0.202 64 Q C 1.869 177.841 176.000 -0.047 0.000 0.980 64 Q CA 0.781 56.556 55.803 -0.046 0.000 0.840 64 Q CB 0.015 28.735 28.738 -0.029 0.000 0.898 64 Q HN 0.301 nan 8.270 nan 0.000 0.424 65 L N -0.420 120.769 121.223 -0.058 0.000 2.465 65 L HA 0.007 4.357 4.340 0.016 0.000 0.224 65 L C 1.144 177.980 176.870 -0.056 0.000 1.145 65 L CA 1.501 56.308 54.840 -0.055 0.000 0.834 65 L CB -1.289 40.731 42.059 -0.064 0.000 0.944 65 L HN 0.529 nan 8.230 nan 0.000 0.451 66 G N 1.501 110.263 108.800 -0.063 0.000 2.198 66 G HA2 -0.272 3.698 3.960 0.016 0.000 0.257 66 G HA3 -0.272 3.698 3.960 0.016 0.000 0.257 66 G C 0.224 175.085 174.900 -0.065 0.000 1.042 66 G CA 0.658 45.723 45.100 -0.058 0.000 0.791 66 G HN 0.501 nan 8.290 nan 0.000 0.502 67 I N -3.348 117.171 120.570 -0.085 0.000 3.074 67 I HA 0.832 5.012 4.170 0.016 0.000 0.310 67 I C 0.506 176.547 176.117 -0.127 0.000 1.153 67 I CA -0.799 60.447 61.300 -0.091 0.000 0.993 67 I CB 1.804 39.751 38.000 -0.088 0.000 1.237 67 I HN 0.228 nan 8.210 nan 0.000 0.443 68 T N -0.126 114.353 114.554 -0.125 0.000 2.900 68 T HA 0.291 4.651 4.350 0.016 0.000 0.307 68 T C -1.981 172.556 174.700 -0.272 0.000 1.065 68 T CA -1.019 60.980 62.100 -0.168 0.000 1.105 68 T CB 0.778 69.579 68.868 -0.111 0.000 0.979 68 T HN 0.518 nan 8.240 nan 0.000 0.544 69 P HA -0.035 nan 4.420 nan 0.000 0.217 69 P C 1.299 178.253 177.300 -0.578 0.000 1.150 69 P CA 0.861 63.497 63.100 -0.774 0.000 0.832 69 P CB 0.073 30.757 31.700 -1.693 0.000 0.787 70 E N -0.462 119.522 120.200 -0.361 0.000 2.085 70 E HA -0.236 4.124 4.350 0.016 0.000 0.194 70 E C 2.165 178.717 176.600 -0.080 0.000 0.994 70 E CA 1.207 57.550 56.400 -0.095 0.000 0.801 70 E CB -0.709 29.020 29.700 0.050 0.000 0.743 70 E HN 0.353 nan 8.360 nan 0.000 0.453 71 Q N 0.033 119.772 119.800 -0.102 0.000 2.079 71 Q HA -0.178 4.172 4.340 0.016 0.000 0.200 71 Q C 2.220 178.160 176.000 -0.100 0.000 0.974 71 Q CA 1.521 57.277 55.803 -0.079 0.000 0.840 71 Q CB -0.118 28.575 28.738 -0.074 0.000 0.898 71 Q HN 0.354 nan 8.270 nan 0.000 0.430 72 M N 0.781 120.293 119.600 -0.145 0.000 2.086 72 M HA -0.154 4.336 4.480 0.016 0.000 0.261 72 M C 2.143 178.359 176.300 -0.140 0.000 1.067 72 M CA 1.748 56.961 55.300 -0.146 0.000 1.116 72 M CB -0.212 32.279 32.600 -0.182 0.000 1.348 72 M HN 0.487 nan 8.290 nan 0.000 0.407 73 I N -2.426 118.054 120.570 -0.150 0.000 2.394 73 I HA 0.029 4.208 4.170 0.016 0.000 0.251 73 I C 2.136 178.202 176.117 -0.085 0.000 1.136 73 I CA 1.469 62.703 61.300 -0.111 0.000 1.425 73 I CB -1.400 36.566 38.000 -0.057 0.000 1.079 73 I HN 0.288 nan 8.210 nan 0.000 0.425 74 G N 1.273 110.038 108.800 -0.060 0.000 2.402 74 G HA2 -0.179 3.791 3.960 0.016 0.000 0.216 74 G HA3 -0.179 3.791 3.960 0.016 0.000 0.216 74 G C 1.513 176.375 174.900 -0.063 0.000 1.162 74 G CA 0.808 45.886 45.100 -0.036 0.000 0.777 74 G HN 0.569 nan 8.290 nan 0.000 0.539 75 E N -0.182 119.969 120.200 -0.081 0.000 2.072 75 E HA -0.049 4.311 4.350 0.016 0.000 0.191 75 E C 2.600 179.120 176.600 -0.132 0.000 0.985 75 E CA 0.715 57.063 56.400 -0.087 0.000 0.801 75 E CB -0.154 29.499 29.700 -0.079 0.000 0.750 75 E HN 0.251 nan 8.360 nan 0.000 0.452 76 M N 0.618 120.107 119.600 -0.184 0.000 2.229 76 M HA -0.095 4.395 4.480 0.016 0.000 0.264 76 M C 2.497 178.516 176.300 -0.468 0.000 1.063 76 M CA 1.022 56.120 55.300 -0.336 0.000 1.114 76 M CB -0.902 31.478 32.600 -0.366 0.000 1.387 76 M HN 0.043 nan 8.290 nan 0.000 0.420 77 S N 0.091 115.631 115.700 -0.266 0.000 2.368 77 S HA -0.158 4.322 4.470 0.016 0.000 0.225 77 S C 1.882 176.411 174.600 -0.119 0.000 1.030 77 S CA 1.100 59.214 58.200 -0.142 0.000 0.999 77 S CB 0.047 63.237 63.200 -0.016 0.000 0.844 77 S HN 0.448 nan 8.310 nan 0.000 0.459 78 Q N 0.754 120.493 119.800 -0.102 0.000 2.079 78 Q HA -0.101 4.248 4.340 0.016 0.000 0.200 78 Q C 2.191 178.136 176.000 -0.090 0.000 0.974 78 Q CA 1.408 57.166 55.803 -0.075 0.000 0.840 78 Q CB -0.531 28.176 28.738 -0.052 0.000 0.898 78 Q HN 0.768 nan 8.270 nan 0.000 0.430 79 E N 0.253 120.384 120.200 -0.115 0.000 2.051 79 E HA -0.201 4.158 4.350 0.016 0.000 0.192 79 E C 1.795 178.344 176.600 -0.084 0.000 0.991 79 E CA 0.869 57.216 56.400 -0.089 0.000 0.799 79 E CB -0.030 29.618 29.700 -0.085 0.000 0.748 79 E HN 0.552 nan 8.360 nan 0.000 0.449 80 H N -0.063 118.855 119.070 -0.254 0.000 2.319 80 H HA -0.119 4.447 4.556 0.016 0.000 0.299 80 H C 2.415 177.443 175.328 -0.499 0.000 1.092 80 H CA 1.359 57.136 56.048 -0.452 0.000 1.302 80 H CB 0.099 29.686 29.762 -0.291 0.000 1.373 80 H HN 0.286 nan 8.280 nan 0.000 0.497 81 Q N -0.156 119.516 119.800 -0.214 0.000 2.167 81 Q HA -0.103 4.247 4.340 0.016 0.000 0.202 81 Q C 2.219 178.191 176.000 -0.047 0.000 0.970 81 Q CA 1.541 57.230 55.803 -0.190 0.000 0.855 81 Q CB 0.065 28.664 28.738 -0.231 0.000 0.911 81 Q HN 0.400 nan 8.270 nan 0.000 0.438 82 T N 1.123 115.638 114.554 -0.064 0.000 2.777 82 T HA -0.126 4.233 4.350 0.016 0.000 0.266 82 T C 1.092 175.789 174.700 -0.006 0.000 1.040 82 T CA 1.402 63.489 62.100 -0.021 0.000 1.141 82 T CB -0.198 68.653 68.868 -0.030 0.000 0.868 82 T HN 0.232 nan 8.240 nan 0.000 0.444 83 D N 0.583 120.931 120.400 -0.086 0.000 2.097 83 D HA 0.007 4.657 4.640 0.016 0.000 0.197 83 D C 1.836 178.196 176.300 0.100 0.000 0.984 83 D CA 0.936 54.903 54.000 -0.056 0.000 0.826 83 D CB -0.467 40.175 40.800 -0.263 0.000 0.973 83 D HN 0.430 nan 8.370 nan 0.000 0.460 84 F N 1.257 121.261 119.950 0.089 0.000 2.171 84 F HA -0.121 4.416 4.527 0.016 0.000 0.300 84 F C 2.514 178.419 175.800 0.174 0.000 1.090 84 F CA 0.595 58.681 58.000 0.144 0.000 1.293 84 F CB -0.093 39.020 39.000 0.187 0.000 1.013 84 F HN -0.068 nan 8.300 nan 0.000 0.486 85 A N 0.408 123.404 122.820 0.294 0.000 1.933 85 A HA -0.085 4.245 4.320 0.016 0.000 0.218 85 A C 2.446 180.120 177.584 0.149 0.000 1.175 85 A CA 1.641 53.792 52.037 0.190 0.000 0.628 85 A CB -1.517 17.557 19.000 0.125 0.000 0.814 85 A HN 0.396 nan 8.150 nan 0.000 0.444 86 G N -1.986 106.894 108.800 0.132 0.000 2.470 86 G HA2 -0.087 3.882 3.960 0.016 0.000 0.220 86 G HA3 -0.087 3.882 3.960 0.016 0.000 0.220 86 G C 0.995 175.857 174.900 -0.063 0.000 1.121 86 G CA 0.779 45.890 45.100 0.018 0.000 0.766 86 G HN 0.462 nan 8.290 nan 0.000 0.553 87 F N 0.504 120.532 119.950 0.130 0.000 2.664 87 F HA 0.267 4.804 4.527 0.016 0.000 0.303 87 F C 0.814 176.685 175.800 0.117 0.000 1.092 87 F CA -0.576 57.508 58.000 0.139 0.000 1.305 87 F CB 0.187 39.280 39.000 0.154 0.000 1.054 87 F HN 0.009 nan 8.300 nan 0.000 0.565 88 N N 1.301 120.130 118.700 0.216 0.000 2.738 88 N HA -0.179 4.570 4.740 0.016 0.000 0.249 88 N C -0.762 174.813 175.510 0.108 0.000 1.047 88 N CA 0.442 53.577 53.050 0.141 0.000 0.707 88 N CB -1.243 37.314 38.487 0.116 0.000 0.937 88 N HN 0.080 nan 8.380 nan 0.000 0.545 89 I N 1.134 121.742 120.570 0.064 0.000 2.363 89 I HA 0.006 4.186 4.170 0.016 0.000 0.292 89 I C 1.333 177.250 176.117 -0.333 0.000 1.075 89 I CA -0.063 61.141 61.300 -0.160 0.000 1.333 89 I CB 0.338 38.097 38.000 -0.402 0.000 1.415 89 I HN 0.138 nan 8.210 nan 0.000 0.502 90 S N 6.375 122.029 115.700 -0.076 0.000 3.864 90 S HA 0.162 4.642 4.470 0.016 0.000 0.202 90 S C 0.017 174.676 174.600 0.098 0.000 1.402 90 S CA -0.567 57.659 58.200 0.044 0.000 1.072 90 S CB -1.209 62.076 63.200 0.142 0.000 1.383 90 S HN 0.344 nan 8.310 nan 0.000 0.458 91 Y N 1.084 121.393 120.300 0.014 0.000 2.578 91 Y HA 0.102 4.662 4.550 0.018 0.000 0.339 91 Y C 1.452 177.409 175.900 0.094 0.000 1.231 91 Y CA -0.382 57.646 58.100 -0.119 0.000 1.461 91 Y CB 0.390 38.765 38.460 -0.141 0.000 1.323 91 Y HN 0.337 nan 8.280 nan 0.000 0.590 92 D N 0.504 121.092 120.400 0.313 0.000 2.305 92 D HA -0.041 4.609 4.640 0.016 0.000 0.206 92 D C -0.003 176.422 176.300 0.209 0.000 0.974 92 D CA 0.897 55.047 54.000 0.249 0.000 0.871 92 D CB 0.325 41.282 40.800 0.262 0.000 0.947 92 D HN 0.596 nan 8.370 nan 0.000 0.516 93 N N -0.687 118.145 118.700 0.219 0.000 2.516 93 N HA 0.060 4.810 4.740 0.016 0.000 0.268 93 N C -2.108 173.473 175.510 0.118 0.000 1.096 93 N CA -0.379 52.767 53.050 0.159 0.000 0.954 93 N CB 1.929 40.481 38.487 0.108 0.000 1.676 93 N HN -0.154 nan 8.380 nan 0.000 0.490 94 Y N 2.809 123.106 120.300 -0.004 0.000 2.363 94 Y HA 0.316 4.877 4.550 0.018 0.000 0.325 94 Y C -0.462 175.479 175.900 0.067 0.000 0.984 94 Y CA -0.312 57.729 58.100 -0.098 0.000 1.248 94 Y CB 0.427 38.757 38.460 -0.217 0.000 1.116 94 Y HN 0.723 nan 8.280 nan 0.000 0.470 95 H N 1.853 120.826 119.070 -0.162 0.000 3.678 95 H HA 0.741 5.304 4.556 0.013 0.000 0.241 95 H C -0.935 174.343 175.328 -0.082 0.000 1.605 95 H CA -0.240 55.776 56.048 -0.052 0.000 1.577 95 H CB 1.724 31.459 29.762 -0.045 0.000 0.844 95 H HN 0.441 nan 8.280 nan 0.000 0.817 96 S N -1.651 113.796 115.700 -0.423 0.000 2.550 96 S HA 0.248 4.728 4.470 0.016 0.000 0.270 96 S C 0.448 174.851 174.600 -0.328 0.000 1.145 96 S CA -0.003 57.996 58.200 -0.335 0.000 0.852 96 S CB 0.690 63.726 63.200 -0.275 0.000 1.119 96 S HN 0.787 nan 8.310 nan 0.000 0.465 97 T N 0.205 114.570 114.554 -0.313 0.000 3.055 97 T HA 0.036 4.396 4.350 0.016 0.000 0.265 97 T C 0.697 175.176 174.700 -0.369 0.000 1.111 97 T CA 1.082 62.972 62.100 -0.351 0.000 1.118 97 T CB -0.509 68.048 68.868 -0.519 0.000 0.909 97 T HN 0.656 nan 8.240 nan 0.000 0.501 98 H N 2.296 121.093 119.070 -0.455 0.000 2.788 98 H HA 0.560 5.127 4.556 0.020 0.000 0.254 98 H C -0.364 174.953 175.328 -0.019 0.000 1.541 98 H CA -0.584 55.339 56.048 -0.208 0.000 1.295 98 H CB -0.372 29.317 29.762 -0.121 0.000 1.592 98 H HN 0.426 nan 8.280 nan 0.000 0.545 99 S N 1.548 117.235 115.700 -0.021 0.000 2.596 99 S HA 0.160 4.640 4.470 0.016 0.000 0.270 99 S C 0.639 175.245 174.600 0.010 0.000 1.155 99 S CA -1.012 57.148 58.200 -0.067 0.000 0.827 99 S CB 1.749 64.872 63.200 -0.129 0.000 1.130 99 S HN 0.366 nan 8.310 nan 0.000 0.467 100 E N 0.908 121.096 120.200 -0.020 0.000 2.106 100 E HA -0.075 4.285 4.350 0.016 0.000 0.192 100 E C 1.381 177.926 176.600 -0.091 0.000 0.984 100 E CA 1.876 58.232 56.400 -0.073 0.000 0.806 100 E CB -0.316 29.355 29.700 -0.049 0.000 0.750 100 E HN 0.719 nan 8.360 nan 0.000 0.458 101 E N 0.149 120.337 120.200 -0.019 0.000 2.051 101 E HA -0.145 4.215 4.350 0.016 0.000 0.192 101 E C 1.896 178.446 176.600 -0.083 0.000 0.991 101 E CA 1.343 57.706 56.400 -0.062 0.000 0.799 101 E CB -0.334 29.353 29.700 -0.022 0.000 0.748 101 E HN 0.337 nan 8.360 nan 0.000 0.449 102 N N 0.214 118.912 118.700 -0.004 0.000 2.244 102 N HA -0.172 4.577 4.740 0.016 0.000 0.183 102 N C 1.972 177.378 175.510 -0.172 0.000 1.016 102 N CA 0.499 53.566 53.050 0.028 0.000 0.866 102 N CB 0.095 38.710 38.487 0.213 0.000 0.980 102 N HN 0.019 nan 8.380 nan 0.000 0.430 103 R N 0.995 121.167 120.500 -0.548 0.000 2.073 103 R HA -0.117 4.233 4.340 0.016 0.000 0.234 103 R C 2.067 178.062 176.300 -0.509 0.000 1.134 103 R CA 1.453 56.835 56.100 -1.196 0.000 0.952 103 R CB -0.049 29.595 30.300 -1.093 0.000 0.850 103 R HN 0.376 nan 8.270 nan 0.000 0.433 104 Q N 0.151 119.773 119.800 -0.297 0.000 2.119 104 Q HA -0.132 4.218 4.340 0.016 0.000 0.201 104 Q C 2.273 178.200 176.000 -0.122 0.000 0.972 104 Q CA 1.387 57.088 55.803 -0.170 0.000 0.847 104 Q CB -0.003 28.655 28.738 -0.135 0.000 0.903 104 Q HN 0.399 nan 8.270 nan 0.000 0.433 105 L N -0.060 121.079 121.223 -0.139 0.000 2.156 105 L HA -0.135 4.215 4.340 0.016 0.000 0.208 105 L C 2.404 179.221 176.870 -0.089 0.000 1.095 105 L CA 0.686 55.466 54.840 -0.100 0.000 0.770 105 L CB -0.197 41.778 42.059 -0.140 0.000 0.914 105 L HN 0.114 nan 8.230 nan 0.000 0.439 106 S N -0.428 115.187 115.700 -0.140 0.000 2.368 106 S HA -0.164 4.316 4.470 0.016 0.000 0.224 106 S C 1.822 176.288 174.600 -0.224 0.000 1.029 106 S CA 1.112 59.179 58.200 -0.221 0.000 0.988 106 S CB -0.113 62.959 63.200 -0.215 0.000 0.838 106 S HN 0.434 nan 8.310 nan 0.000 0.462 107 E N 0.612 120.773 120.200 -0.065 0.000 2.106 107 E HA -0.121 4.239 4.350 0.016 0.000 0.192 107 E C 2.085 178.778 176.600 0.155 0.000 0.984 107 E CA 0.797 57.282 56.400 0.142 0.000 0.806 107 E CB -0.214 29.552 29.700 0.109 0.000 0.750 107 E HN 0.261 nan 8.360 nan 0.000 0.458 108 L N 1.187 122.459 121.223 0.080 0.000 1.994 108 L HA -0.164 4.186 4.340 0.016 0.000 0.208 108 L C 2.098 179.053 176.870 0.141 0.000 1.071 108 L CA 1.587 56.493 54.840 0.110 0.000 0.745 108 L CB -0.302 41.827 42.059 0.117 0.000 0.892 108 L HN 0.087 nan 8.230 nan 0.000 0.431 109 I N -1.520 119.130 120.570 0.133 0.000 2.226 109 I HA -0.342 3.838 4.170 0.016 0.000 0.245 109 I C 2.416 178.607 176.117 0.124 0.000 1.100 109 I CA 1.709 63.093 61.300 0.141 0.000 1.374 109 I CB -0.474 37.569 38.000 0.071 0.000 1.057 109 I HN 0.396 nan 8.210 nan 0.000 0.413 110 Y N 1.895 122.196 120.300 0.001 0.000 2.181 110 Y HA -0.331 4.216 4.550 -0.005 0.000 0.288 110 Y C 2.864 178.848 175.900 0.140 0.000 1.146 110 Y CA 1.746 59.898 58.100 0.086 0.000 1.164 110 Y CB -0.504 38.057 38.460 0.170 0.000 0.982 110 Y HN 0.272 nan 8.280 nan 0.000 0.515 111 S N 0.132 115.876 115.700 0.073 0.000 2.382 111 S HA -0.217 4.263 4.470 0.016 0.000 0.228 111 S C 2.052 176.619 174.600 -0.055 0.000 1.027 111 S CA 1.314 59.496 58.200 -0.030 0.000 0.991 111 S CB -0.567 62.680 63.200 0.078 0.000 0.823 111 S HN 0.561 nan 8.310 nan 0.000 0.469 112 R N 0.777 121.288 120.500 0.018 0.000 2.092 112 R HA 0.191 4.540 4.340 0.016 0.000 0.231 112 R C 2.423 178.768 176.300 0.076 0.000 1.119 112 R CA 1.376 57.501 56.100 0.043 0.000 0.970 112 R CB -0.600 29.747 30.300 0.079 0.000 0.864 112 R HN 0.417 nan 8.270 nan 0.000 0.440 113 L N 0.655 121.936 121.223 0.097 0.000 2.093 113 L HA -0.168 4.182 4.340 0.016 0.000 0.208 113 L C 2.603 179.537 176.870 0.106 0.000 1.085 113 L CA 1.346 56.338 54.840 0.253 0.000 0.755 113 L CB -0.370 41.834 42.059 0.241 0.000 0.904 113 L HN 0.157 nan 8.230 nan 0.000 0.435 114 K N 0.462 120.777 120.400 -0.142 0.000 2.025 114 K HA -0.236 4.094 4.320 0.016 0.000 0.207 114 K C 2.094 178.611 176.600 -0.139 0.000 1.049 114 K CA 1.509 57.669 56.287 -0.210 0.000 0.933 114 K CB 0.023 32.256 32.500 -0.446 0.000 0.714 114 K HN 0.228 nan 8.250 nan 0.000 0.438 115 E N 0.458 120.589 120.200 -0.115 0.000 2.153 115 E HA -0.179 4.181 4.350 0.016 0.000 0.194 115 E C 0.924 177.448 176.600 -0.127 0.000 0.988 115 E CA 1.299 57.642 56.400 -0.095 0.000 0.811 115 E CB 0.013 29.677 29.700 -0.059 0.000 0.746 115 E HN 0.412 nan 8.360 nan 0.000 0.466 116 N N -0.852 117.760 118.700 -0.145 0.000 2.461 116 N HA 0.046 4.796 4.740 0.016 0.000 0.188 116 N C 0.501 175.601 175.510 -0.684 0.000 1.134 116 N CA 0.243 53.100 53.050 -0.322 0.000 0.878 116 N CB 0.564 38.956 38.487 -0.158 0.000 0.972 116 N HN 0.280 nan 8.380 nan 0.000 0.456 117 G N 0.618 109.167 108.800 -0.418 0.000 2.147 117 G HA2 -0.285 3.685 3.960 0.016 0.000 0.244 117 G HA3 -0.285 3.685 3.960 0.016 0.000 0.244 117 G C 0.278 174.988 174.900 -0.317 0.000 1.005 117 G CA -0.216 44.666 45.100 -0.364 0.000 0.713 117 G HN 0.445 nan 8.290 nan 0.000 0.515 118 F N -0.237 119.785 119.950 0.120 0.000 2.664 118 F HA 0.444 4.978 4.527 0.011 0.000 0.303 118 F C 0.838 176.805 175.800 0.278 0.000 1.092 118 F CA -0.529 57.600 58.000 0.215 0.000 1.305 118 F CB 0.551 39.815 39.000 0.440 0.000 1.054 118 F HN 0.043 nan 8.300 nan 0.000 0.565 119 I N 2.022 122.780 120.570 0.313 0.000 2.389 119 I HA 0.298 4.477 4.170 0.016 0.000 0.288 119 I C -0.443 175.821 176.117 0.246 0.000 0.999 119 I CA -0.771 60.723 61.300 0.323 0.000 1.129 119 I CB 1.320 39.429 38.000 0.182 0.000 1.288 119 I HN -0.105 nan 8.210 nan 0.000 0.444 120 K N 5.193 125.796 120.400 0.339 0.000 2.259 120 K HA 0.470 4.800 4.320 0.016 0.000 0.252 120 K C -0.524 176.320 176.600 0.406 0.000 0.936 120 K CA -0.822 55.633 56.287 0.280 0.000 0.810 120 K CB 1.882 34.509 32.500 0.211 0.000 1.143 120 K HN 0.362 nan 8.250 nan 0.000 0.427 121 N N 2.233 121.123 118.700 0.317 0.000 2.438 121 N HA 0.309 5.059 4.740 0.016 0.000 0.282 121 N C -0.481 175.215 175.510 0.309 0.000 1.037 121 N CA -0.312 52.988 53.050 0.417 0.000 0.942 121 N CB 1.764 40.441 38.487 0.317 0.000 1.136 121 N HN 0.385 nan 8.380 nan 0.000 0.481 122 R N 0.471 121.202 120.500 0.383 0.000 2.584 122 R HA 0.307 4.657 4.340 0.016 0.000 0.276 122 R C -1.200 175.240 176.300 0.234 0.000 1.046 122 R CA -0.451 55.768 56.100 0.198 0.000 0.906 122 R CB 1.396 31.645 30.300 -0.084 0.000 1.215 122 R HN 0.382 nan 8.270 nan 0.000 0.449 123 T N 5.284 119.907 114.554 0.115 0.000 2.806 123 T HA 0.450 4.810 4.350 0.016 0.000 0.290 123 T C 0.119 174.838 174.700 0.031 0.000 0.966 123 T CA -0.386 61.765 62.100 0.084 0.000 1.060 123 T CB 0.369 69.273 68.868 0.059 0.000 0.927 123 T HN 0.487 nan 8.240 nan 0.000 0.485 124 I N -0.606 119.952 120.570 -0.020 0.000 3.002 124 I HA 0.843 5.023 4.170 0.016 0.000 0.310 124 I C -0.399 175.673 176.117 -0.075 0.000 1.087 124 I CA -0.978 60.276 61.300 -0.078 0.000 1.017 124 I CB 2.398 40.289 38.000 -0.183 0.000 1.226 124 I HN 0.465 nan 8.210 nan 0.000 0.443 125 S N 2.315 117.993 115.700 -0.038 0.000 2.454 125 S HA 0.517 4.997 4.470 0.016 0.000 0.306 125 S C -0.875 173.751 174.600 0.045 0.000 1.100 125 S CA -0.338 57.880 58.200 0.029 0.000 1.087 125 S CB 1.033 64.256 63.200 0.039 0.000 1.019 125 S HN 0.795 nan 8.310 nan 0.000 0.480 126 Q N 3.781 123.682 119.800 0.167 0.000 2.435 126 Q HA 0.428 4.778 4.340 0.016 0.000 0.282 126 Q C -1.423 174.801 176.000 0.374 0.000 1.020 126 Q CA -0.780 55.159 55.803 0.227 0.000 0.820 126 Q CB 1.292 30.114 28.738 0.140 0.000 1.436 126 Q HN 0.728 nan 8.270 nan 0.000 0.395 127 L N 3.087 124.474 121.223 0.273 0.000 2.540 127 L HA 0.075 4.425 4.340 0.016 0.000 0.276 127 L C -0.726 176.313 176.870 0.281 0.000 1.212 127 L CA 0.558 55.533 54.840 0.224 0.000 0.893 127 L CB 0.025 42.177 42.059 0.155 0.000 1.138 127 L HN 0.573 nan 8.230 nan 0.000 0.491 128 Y N 3.017 123.302 120.300 -0.024 0.000 2.406 128 Y HA 0.244 4.803 4.550 0.015 0.000 0.340 128 Y C -0.449 175.361 175.900 -0.150 0.000 0.975 128 Y CA -1.158 56.805 58.100 -0.229 0.000 1.056 128 Y CB 1.560 39.718 38.460 -0.504 0.000 1.210 128 Y HN 0.489 nan 8.280 nan 0.000 0.448 129 D N 8.286 128.291 120.400 -0.659 0.000 2.411 129 D HA 0.216 4.866 4.640 0.016 0.000 0.225 129 D C -1.909 173.954 176.300 -0.727 0.000 1.156 129 D CA -2.323 51.384 54.000 -0.489 0.000 0.874 129 D CB 1.755 42.347 40.800 -0.346 0.000 1.034 129 D HN 0.402 nan 8.370 nan 0.000 0.502 130 P HA -0.097 nan 4.420 nan 0.000 0.223 130 P C 1.060 178.286 177.300 -0.123 0.000 1.151 130 P CA 0.680 63.699 63.100 -0.135 0.000 0.787 130 P CB 0.739 32.464 31.700 0.041 0.000 0.788 131 E N 0.603 120.719 120.200 -0.140 0.000 2.021 131 E HA -0.161 4.198 4.350 0.016 0.000 0.189 131 E C 2.149 178.677 176.600 -0.119 0.000 0.980 131 E CA 0.879 57.220 56.400 -0.098 0.000 0.803 131 E CB -0.070 29.583 29.700 -0.079 0.000 0.766 131 E HN -0.112 nan 8.360 nan 0.000 0.449 132 K N 0.020 120.320 120.400 -0.166 0.000 2.155 132 K HA -0.021 4.308 4.320 0.016 0.000 0.203 132 K C 0.571 177.057 176.600 -0.191 0.000 1.052 132 K CA 1.233 57.423 56.287 -0.162 0.000 0.948 132 K CB -0.071 32.324 32.500 -0.175 0.000 0.728 132 K HN 0.283 nan 8.250 nan 0.000 0.448 133 G N 1.257 109.863 108.800 -0.323 0.000 2.341 133 G HA2 -0.220 3.750 3.960 0.016 0.000 0.278 133 G HA3 -0.220 3.750 3.960 0.016 0.000 0.278 133 G C -0.259 174.442 174.900 -0.332 0.000 1.111 133 G CA 0.517 45.429 45.100 -0.314 0.000 0.982 133 G HN 0.492 nan 8.290 nan 0.000 0.502 134 M N -1.858 117.348 119.600 -0.657 0.000 2.471 134 M HA 0.795 5.285 4.480 0.016 0.000 0.284 134 M C -0.980 175.111 176.300 -0.348 0.000 1.203 134 M CA -1.225 53.897 55.300 -0.296 0.000 0.915 134 M CB 1.260 33.771 32.600 -0.149 0.000 1.734 134 M HN -0.052 nan 8.290 nan 0.000 0.485 135 F N 2.042 122.053 119.950 0.101 0.000 2.459 135 F HA 0.487 5.024 4.527 0.016 0.000 0.346 135 F C -0.182 175.643 175.800 0.042 0.000 1.128 135 F CA -0.030 58.070 58.000 0.168 0.000 1.268 135 F CB 0.874 39.995 39.000 0.202 0.000 1.161 135 F HN 0.416 nan 8.300 nan 0.000 0.583 136 L N 5.042 126.408 121.223 0.238 0.000 2.287 136 L HA 0.417 4.767 4.340 0.016 0.000 0.287 136 L C -2.324 174.687 176.870 0.234 0.000 1.022 136 L CA -2.055 52.887 54.840 0.171 0.000 0.814 136 L CB 1.284 43.423 42.059 0.133 0.000 1.217 136 L HN 0.346 nan 8.230 nan 0.000 0.420 137 P HA 0.093 nan 4.420 nan 0.000 0.272 137 P C -0.055 177.413 177.300 0.280 0.000 1.230 137 P CA -0.394 62.881 63.100 0.292 0.000 0.788 137 P CB 0.758 32.695 31.700 0.394 0.000 0.949 138 D N 1.218 121.730 120.400 0.186 0.000 2.133 138 D HA -0.214 4.436 4.640 0.016 0.000 0.192 138 D C 1.754 178.120 176.300 0.109 0.000 1.001 138 D CA 1.574 55.654 54.000 0.134 0.000 0.844 138 D CB -0.394 40.460 40.800 0.090 0.000 0.944 138 D HN 0.517 nan 8.370 nan 0.000 0.447 139 R N -0.127 120.405 120.500 0.053 0.000 2.241 139 R HA -0.072 4.277 4.340 0.016 0.000 0.224 139 R C 1.173 177.334 176.300 -0.232 0.000 1.101 139 R CA 0.809 56.840 56.100 -0.114 0.000 0.995 139 R CB -0.672 29.459 30.300 -0.281 0.000 0.870 139 R HN 0.179 nan 8.270 nan 0.000 0.463 140 F N 0.995 121.009 119.950 0.106 0.000 2.668 140 F HA 0.287 4.824 4.527 0.017 0.000 0.297 140 F C -0.195 175.634 175.800 0.048 0.000 1.124 140 F CA -0.512 57.542 58.000 0.089 0.000 1.353 140 F CB 1.128 40.161 39.000 0.056 0.000 0.992 140 F HN -0.236 nan 8.300 nan 0.000 0.524 141 V N 1.490 121.483 119.914 0.131 0.000 2.531 141 V HA 0.376 4.506 4.120 0.016 0.000 0.301 141 V C -0.341 175.708 176.094 -0.075 0.000 1.034 141 V CA -1.067 61.261 62.300 0.047 0.000 0.865 141 V CB 1.877 33.746 31.823 0.077 0.000 0.995 141 V HN 0.204 nan 8.190 nan 0.000 0.424 142 K N 3.125 123.408 120.400 -0.196 0.000 2.395 142 K HA 1.007 5.337 4.320 0.016 0.000 0.247 142 K C -0.130 176.344 176.600 -0.210 0.000 0.973 142 K CA -0.629 55.426 56.287 -0.387 0.000 0.828 142 K CB 2.928 34.905 32.500 -0.872 0.000 1.272 142 K HN 0.893 nan 8.250 nan 0.000 0.439 143 G N 0.100 108.794 108.800 -0.177 0.000 2.348 143 G HA2 0.260 4.230 3.960 0.016 0.000 0.296 143 G HA3 0.260 4.230 3.960 0.016 0.000 0.296 143 G C -1.541 173.316 174.900 -0.073 0.000 1.258 143 G CA -0.785 44.254 45.100 -0.103 0.000 0.868 143 G HN 0.485 nan 8.290 nan 0.000 0.488 144 T N 0.256 114.769 114.554 -0.068 0.000 2.799 144 T HA 0.413 4.773 4.350 0.016 0.000 0.286 144 T C 0.375 175.015 174.700 -0.101 0.000 0.973 144 T CA -0.046 62.018 62.100 -0.060 0.000 1.035 144 T CB 0.958 69.793 68.868 -0.055 0.000 0.932 144 T HN 0.904 nan 8.240 nan 0.000 0.469 145 C N 6.759 126.017 119.300 -0.070 0.000 2.590 145 C HA 0.137 4.607 4.460 0.016 0.000 0.411 145 C C -0.873 173.993 174.990 -0.207 0.000 1.420 145 C CA -1.405 57.528 59.018 -0.143 0.000 1.643 145 C CB -0.127 27.628 27.740 0.025 0.000 2.528 145 C HN 0.691 nan 8.230 nan 0.000 0.606 146 P HA -0.099 nan 4.420 nan 0.000 0.218 146 P C 1.116 178.336 177.300 -0.133 0.000 1.149 146 P CA 1.568 64.516 63.100 -0.255 0.000 0.817 146 P CB 0.074 31.566 31.700 -0.347 0.000 0.785 147 K N -0.377 119.966 120.400 -0.096 0.000 2.020 147 K HA 0.000 4.330 4.320 0.016 0.000 0.206 147 K C 2.237 178.833 176.600 -0.007 0.000 1.038 147 K CA 1.699 57.974 56.287 -0.019 0.000 0.947 147 K CB -1.587 30.935 32.500 0.038 0.000 0.744 147 K HN 0.285 nan 8.250 nan 0.000 0.442 148 C N 0.824 120.128 119.300 0.007 0.000 2.696 148 C HA 0.335 4.804 4.460 0.016 0.000 0.264 148 C C 0.414 175.403 174.990 -0.002 0.000 1.288 148 C CA -0.400 58.624 59.018 0.010 0.000 1.717 148 C CB -0.274 27.482 27.740 0.027 0.000 1.893 148 C HN 0.402 nan 8.230 nan 0.000 0.577 149 K N 0.613 121.003 120.400 -0.018 0.000 3.391 149 K HA -0.140 4.190 4.320 0.016 0.000 0.307 149 K C 0.022 176.615 176.600 -0.011 0.000 1.304 149 K CA 1.077 57.349 56.287 -0.024 0.000 0.904 149 K CB -2.567 29.921 32.500 -0.020 0.000 1.293 149 K HN 0.666 nan 8.250 nan 0.000 0.470 150 S N 2.278 117.981 115.700 0.004 0.000 2.531 150 S HA 0.250 4.730 4.470 0.016 0.000 0.279 150 S C -1.530 173.077 174.600 0.012 0.000 1.305 150 S CA -0.757 57.452 58.200 0.015 0.000 1.058 150 S CB 1.121 64.341 63.200 0.033 0.000 0.899 150 S HN 0.126 nan 8.310 nan 0.000 0.493 151 P HA 0.223 nan 4.420 nan 0.000 0.278 151 P C -0.790 176.519 177.300 0.014 0.000 1.266 151 P CA -0.219 62.881 63.100 -0.000 0.000 0.807 151 P CB 0.341 32.039 31.700 -0.003 0.000 1.094 152 D N -1.795 118.597 120.400 -0.013 0.000 2.723 152 D HA -0.120 4.530 4.640 0.016 0.000 0.236 152 D C -0.158 176.173 176.300 0.051 0.000 1.138 152 D CA 1.060 55.052 54.000 -0.013 0.000 0.676 152 D CB -0.902 39.937 40.800 0.065 0.000 1.069 152 D HN 0.394 nan 8.370 nan 0.000 0.430 153 Q N -0.409 119.399 119.800 0.013 0.000 2.222 153 Q HA 0.466 4.816 4.340 0.016 0.000 0.252 153 Q C -0.076 175.951 176.000 0.045 0.000 0.926 153 Q CA -0.282 55.600 55.803 0.132 0.000 0.899 153 Q CB 0.915 29.746 28.738 0.155 0.000 1.250 153 Q HN 0.205 nan 8.270 nan 0.000 0.441 154 Y N -0.522 119.794 120.300 0.027 0.000 2.446 154 Y HA 0.526 5.085 4.550 0.016 0.000 0.338 154 Y C 1.205 177.106 175.900 0.001 0.000 1.055 154 Y CA 0.355 58.456 58.100 0.001 0.000 1.101 154 Y CB 1.531 39.959 38.460 -0.053 0.000 1.221 154 Y HN 0.868 nan 8.280 nan 0.000 0.460 155 G N 2.231 111.115 108.800 0.140 0.000 2.566 155 G HA2 -0.368 3.602 3.960 0.016 0.000 0.280 155 G HA3 -0.368 3.602 3.960 0.016 0.000 0.280 155 G C 0.232 175.167 174.900 0.057 0.000 1.225 155 G CA 0.532 45.681 45.100 0.082 0.000 0.966 155 G HN 0.868 nan 8.290 nan 0.000 0.560 156 D N 0.859 121.229 120.400 -0.050 0.000 2.325 156 D HA 0.324 4.974 4.640 0.016 0.000 0.225 156 D C 0.593 176.527 176.300 -0.610 0.000 1.096 156 D CA 0.622 54.492 54.000 -0.216 0.000 0.844 156 D CB -0.510 40.219 40.800 -0.119 0.000 0.925 156 D HN 0.971 nan 8.370 nan 0.000 0.513 157 N N -1.525 116.893 118.700 -0.471 0.000 2.396 157 N HA 0.282 5.032 4.740 0.016 0.000 0.275 157 N C -1.754 173.660 175.510 -0.159 0.000 1.218 157 N CA -1.024 51.740 53.050 -0.476 0.000 0.812 157 N CB 1.629 39.977 38.487 -0.232 0.000 1.592 157 N HN 0.041 nan 8.380 nan 0.000 0.480 158 C N 1.059 120.336 119.300 -0.038 0.000 2.295 158 C HA 0.412 4.882 4.460 0.016 0.000 0.331 158 C C 0.996 176.020 174.990 0.057 0.000 1.280 158 C CA -0.353 58.739 59.018 0.122 0.000 1.746 158 C CB -0.189 27.690 27.740 0.231 0.000 2.328 158 C HN 0.919 nan 8.230 nan 0.000 0.521 159 E N 2.798 123.032 120.200 0.058 0.000 2.476 159 E HA -0.008 4.352 4.350 0.016 0.000 0.191 159 E C 1.205 177.824 176.600 0.031 0.000 1.064 159 E CA 0.309 56.727 56.400 0.029 0.000 0.866 159 E CB 0.475 30.187 29.700 0.020 0.000 0.952 159 E HN 0.746 nan 8.360 nan 0.000 0.492 160 V N -0.038 119.904 119.914 0.046 0.000 2.599 160 V HA -0.129 4.000 4.120 0.016 0.000 0.237 160 V C 2.208 178.325 176.094 0.037 0.000 1.081 160 V CA 1.206 63.529 62.300 0.038 0.000 1.107 160 V CB 0.211 32.060 31.823 0.042 0.000 0.808 160 V HN 0.573 nan 8.190 nan 0.000 0.486 161 C N 0.367 119.698 119.300 0.051 0.000 2.780 161 C HA 0.574 5.044 4.460 0.016 0.000 0.267 161 C C 1.992 177.010 174.990 0.045 0.000 1.266 161 C CA 0.002 59.049 59.018 0.048 0.000 1.709 161 C CB -0.368 27.406 27.740 0.057 0.000 1.975 161 C HN 1.013 nan 8.230 nan 0.000 0.582 162 G N 0.879 109.706 108.800 0.044 0.000 2.162 162 G HA2 0.046 4.016 3.960 0.016 0.000 0.260 162 G HA3 0.046 4.016 3.960 0.016 0.000 0.260 162 G C 0.326 175.238 174.900 0.021 0.000 0.976 162 G CA 0.421 45.535 45.100 0.023 0.000 0.655 162 G HN 1.534 nan 8.290 nan 0.000 0.533 163 A N 0.137 122.998 122.820 0.068 0.000 2.425 163 A HA 0.707 5.036 4.320 0.016 0.000 0.242 163 A C 0.898 178.456 177.584 -0.043 0.000 1.077 163 A CA 1.268 53.360 52.037 0.092 0.000 0.781 163 A CB 0.309 19.440 19.000 0.218 0.000 1.020 163 A HN 1.778 nan 8.150 nan 0.000 0.494 164 T N -0.802 113.707 114.554 -0.076 0.000 2.912 164 T HA 0.787 5.147 4.350 0.016 0.000 0.288 164 T C -0.688 173.901 174.700 -0.185 0.000 1.030 164 T CA -0.353 61.565 62.100 -0.302 0.000 1.020 164 T CB 1.166 69.948 68.868 -0.144 0.000 1.056 164 T HN 1.472 nan 8.240 nan 0.000 0.480 165 Y N -2.022 118.291 120.300 0.021 0.000 2.810 165 Y HA 0.680 5.240 4.550 0.016 0.000 0.355 165 Y C -0.461 175.452 175.900 0.023 0.000 1.211 165 Y CA -1.507 56.605 58.100 0.020 0.000 1.112 165 Y CB 0.496 38.966 38.460 0.016 0.000 1.383 165 Y HN 0.770 nan 8.280 nan 0.000 0.458 166 S N 1.403 117.264 115.700 0.268 0.000 2.548 166 S HA 0.339 4.818 4.470 0.016 0.000 0.277 166 S C -1.913 172.842 174.600 0.258 0.000 1.315 166 S CA -1.112 57.199 58.200 0.184 0.000 1.050 166 S CB 0.720 63.991 63.200 0.118 0.000 0.918 166 S HN 0.549 nan 8.310 nan 0.000 0.497 167 P HA -0.082 nan 4.420 nan 0.000 0.223 167 P C 1.314 178.683 177.300 0.114 0.000 1.144 167 P CA 1.184 64.394 63.100 0.184 0.000 0.783 167 P CB -0.188 31.592 31.700 0.133 0.000 0.771 168 T N -4.093 110.519 114.554 0.097 0.000 3.072 168 T HA -0.038 4.322 4.350 0.016 0.000 0.266 168 T C 1.399 176.116 174.700 0.028 0.000 1.127 168 T CA 0.836 62.972 62.100 0.060 0.000 1.107 168 T CB -0.598 68.305 68.868 0.059 0.000 0.910 168 T HN 0.235 nan 8.240 nan 0.000 0.513 169 E N 0.317 120.531 120.200 0.023 0.000 2.447 169 E HA 0.272 4.631 4.350 0.016 0.000 0.195 169 E C 0.167 176.669 176.600 -0.163 0.000 1.028 169 E CA -0.305 56.058 56.400 -0.061 0.000 0.876 169 E CB 0.108 29.770 29.700 -0.064 0.000 0.885 169 E HN 0.523 nan 8.360 nan 0.000 0.500 170 L N 2.019 123.167 121.223 -0.125 0.000 2.490 170 L HA 0.058 4.407 4.340 0.016 0.000 0.274 170 L C 0.363 177.169 176.870 -0.107 0.000 1.201 170 L CA 0.131 54.882 54.840 -0.149 0.000 0.869 170 L CB 0.421 42.452 42.059 -0.046 0.000 1.123 170 L HN 0.021 nan 8.230 nan 0.000 0.484 171 I N 3.959 124.459 120.570 -0.117 0.000 2.441 171 I HA 0.042 4.221 4.170 0.016 0.000 0.287 171 I C 0.321 176.402 176.117 -0.061 0.000 1.049 171 I CA -0.292 60.959 61.300 -0.081 0.000 1.381 171 I CB 0.598 38.550 38.000 -0.080 0.000 1.409 171 I HN 0.665 nan 8.210 nan 0.000 0.523 172 E N 3.308 123.481 120.200 -0.046 0.000 2.230 172 E HA -0.170 4.190 4.350 0.016 0.000 0.206 172 E C -2.251 174.323 176.600 -0.044 0.000 1.309 172 E CA 0.045 56.422 56.400 -0.039 0.000 0.697 172 E CB -1.437 28.240 29.700 -0.038 0.000 1.146 172 E HN 0.403 nan 8.360 nan 0.000 0.363 173 P HA 0.049 nan 4.420 nan 0.000 0.267 173 P C 0.036 177.312 177.300 -0.039 0.000 1.200 173 P CA 0.535 63.613 63.100 -0.036 0.000 0.772 173 P CB 0.690 32.382 31.700 -0.015 0.000 0.855 174 K N 0.862 121.231 120.400 -0.053 0.000 2.501 174 K HA 0.326 4.656 4.320 0.016 0.000 0.252 174 K C -0.663 175.911 176.600 -0.043 0.000 0.934 174 K CA -0.667 55.590 56.287 -0.051 0.000 0.797 174 K CB 2.243 34.705 32.500 -0.065 0.000 1.270 174 K HN 0.290 nan 8.250 nan 0.000 0.431 175 S N 1.335 117.020 115.700 -0.026 0.000 2.510 175 S HA 0.091 4.571 4.470 0.016 0.000 0.279 175 S C 1.272 175.884 174.600 0.019 0.000 1.284 175 S CA -0.488 57.711 58.200 -0.001 0.000 1.059 175 S CB 0.450 63.633 63.200 -0.029 0.000 0.901 175 S HN 0.333 nan 8.310 nan 0.000 0.491 176 V N 5.905 125.868 119.914 0.081 0.000 2.759 176 V HA -0.083 4.047 4.120 0.016 0.000 0.256 176 V C 2.058 178.235 176.094 0.138 0.000 1.080 176 V CA 1.380 63.757 62.300 0.128 0.000 1.101 176 V CB -0.432 31.538 31.823 0.244 0.000 0.698 176 V HN 0.831 nan 8.190 nan 0.000 0.477 177 V N 0.536 120.513 119.914 0.105 0.000 2.346 177 V HA -0.090 4.040 4.120 0.016 0.000 0.244 177 V C 2.241 178.335 176.094 -0.001 0.000 1.037 177 V CA 2.091 64.415 62.300 0.040 0.000 1.029 177 V CB -0.050 31.750 31.823 -0.040 0.000 0.663 177 V HN 0.730 nan 8.190 nan 0.000 0.454 178 S N -1.633 114.056 115.700 -0.019 0.000 2.589 178 S HA 0.388 4.868 4.470 0.016 0.000 0.235 178 S C 1.578 176.164 174.600 -0.024 0.000 1.051 178 S CA 0.868 59.049 58.200 -0.031 0.000 0.978 178 S CB 1.225 64.391 63.200 -0.056 0.000 0.929 178 S HN 1.121 nan 8.310 nan 0.000 0.523 179 G N 1.349 110.138 108.800 -0.019 0.000 2.176 179 G HA2 -0.111 3.858 3.960 0.016 0.000 0.253 179 G HA3 -0.111 3.858 3.960 0.016 0.000 0.253 179 G C 0.361 175.244 174.900 -0.029 0.000 0.979 179 G CA 0.036 45.123 45.100 -0.021 0.000 0.641 179 G HN 1.318 nan 8.290 nan 0.000 0.530 180 A N 0.061 122.859 122.820 -0.037 0.000 2.332 180 A HA 0.691 5.021 4.320 0.016 0.000 0.258 180 A C 0.768 178.330 177.584 -0.037 0.000 1.087 180 A CA 0.929 52.943 52.037 -0.039 0.000 0.802 180 A CB 0.351 19.320 19.000 -0.051 0.000 1.042 180 A HN 0.773 nan 8.150 nan 0.000 0.489 181 T N 4.235 118.772 114.554 -0.029 0.000 2.779 181 T HA 0.407 4.767 4.350 0.016 0.000 0.296 181 T C -2.125 172.564 174.700 -0.018 0.000 0.938 181 T CA -0.348 61.739 62.100 -0.021 0.000 1.119 181 T CB 0.318 69.177 68.868 -0.014 0.000 0.891 181 T HN 0.579 nan 8.240 nan 0.000 0.526 182 P HA 0.409 nan 4.420 nan 0.000 0.276 182 P C -0.748 176.571 177.300 0.032 0.000 1.244 182 P CA -0.493 62.608 63.100 0.001 0.000 0.801 182 P CB 0.988 32.694 31.700 0.011 0.000 1.006 183 V N -1.274 118.680 119.914 0.067 0.000 3.040 183 V HA 0.523 4.653 4.120 0.016 0.000 0.312 183 V C 0.033 176.189 176.094 0.102 0.000 1.115 183 V CA -1.278 61.067 62.300 0.074 0.000 0.998 183 V CB 1.969 33.833 31.823 0.068 0.000 1.042 183 V HN 0.294 nan 8.190 nan 0.000 0.433 184 M N 3.171 122.820 119.600 0.082 0.000 2.200 184 M HA 0.497 4.987 4.480 0.016 0.000 0.355 184 M C -0.144 176.205 176.300 0.082 0.000 1.283 184 M CA 0.535 55.894 55.300 0.099 0.000 1.124 184 M CB 0.371 33.015 32.600 0.072 0.000 1.625 184 M HN 0.922 nan 8.290 nan 0.000 0.463 185 R N 1.608 122.190 120.500 0.137 0.000 2.673 185 R HA 0.386 4.736 4.340 0.016 0.000 0.281 185 R C -1.430 175.015 176.300 0.242 0.000 0.991 185 R CA -0.669 55.477 56.100 0.077 0.000 0.896 185 R CB 1.817 31.962 30.300 -0.258 0.000 1.201 185 R HN 0.551 nan 8.270 nan 0.000 0.457 186 D N 0.637 121.119 120.400 0.138 0.000 2.283 186 D HA 0.373 5.022 4.640 0.016 0.000 0.248 186 D C -0.859 175.532 176.300 0.152 0.000 1.072 186 D CA 0.213 54.282 54.000 0.115 0.000 0.929 186 D CB 1.894 42.729 40.800 0.058 0.000 1.182 186 D HN 0.362 nan 8.370 nan 0.000 0.433 187 S N 0.158 115.893 115.700 0.058 0.000 2.542 187 S HA 0.166 4.646 4.470 0.016 0.000 0.276 187 S C -1.370 173.284 174.600 0.090 0.000 1.148 187 S CA -0.847 57.386 58.200 0.055 0.000 0.886 187 S CB 1.161 64.314 63.200 -0.078 0.000 1.109 187 S HN 0.396 nan 8.310 nan 0.000 0.458 188 E N 3.287 123.536 120.200 0.082 0.000 2.259 188 E HA 0.285 4.645 4.350 0.016 0.000 0.281 188 E C -0.699 175.905 176.600 0.007 0.000 1.037 188 E CA -0.212 56.250 56.400 0.103 0.000 0.854 188 E CB 0.463 30.230 29.700 0.111 0.000 1.051 188 E HN 0.682 nan 8.360 nan 0.000 0.409 189 H N 3.656 122.672 119.070 -0.090 0.000 2.710 189 H HA 0.328 4.896 4.556 0.019 0.000 0.361 189 H C -0.753 174.602 175.328 0.045 0.000 1.175 189 H CA -0.911 54.968 56.048 -0.282 0.000 1.206 189 H CB 1.387 30.999 29.762 -0.251 0.000 1.750 189 H HN 0.459 nan 8.280 nan 0.000 0.553 190 F N 1.692 121.710 119.950 0.113 0.000 2.427 190 F HA 0.310 4.847 4.527 0.018 0.000 0.346 190 F C -0.609 175.306 175.800 0.191 0.000 1.120 190 F CA -0.878 57.279 58.000 0.262 0.000 1.033 190 F CB 1.006 40.166 39.000 0.267 0.000 1.126 190 F HN 0.227 nan 8.300 nan 0.000 0.462 191 F N 2.645 122.904 119.950 0.515 0.000 2.480 191 F HA 0.380 4.918 4.527 0.017 0.000 0.329 191 F C -0.355 175.765 175.800 0.534 0.000 1.091 191 F CA -1.247 57.038 58.000 0.475 0.000 0.972 191 F CB 1.423 40.614 39.000 0.318 0.000 1.150 191 F HN 0.245 nan 8.300 nan 0.000 0.467 192 F N 2.560 122.869 119.950 0.600 0.000 2.411 192 F HA 0.274 4.812 4.527 0.020 0.000 0.350 192 F C 0.505 176.568 175.800 0.439 0.000 1.114 192 F CA -1.351 56.937 58.000 0.480 0.000 1.135 192 F CB 0.569 39.817 39.000 0.415 0.000 1.120 192 F HN 0.403 nan 8.300 nan 0.000 0.495 193 D N 6.186 126.484 120.400 -0.170 0.000 2.671 193 D HA -0.009 4.640 4.640 0.016 0.000 0.228 193 D C 1.361 177.396 176.300 -0.443 0.000 1.102 193 D CA 0.154 54.051 54.000 -0.173 0.000 1.044 193 D CB -0.259 40.592 40.800 0.085 0.000 1.113 193 D HN 0.661 nan 8.370 nan 0.000 0.480 194 L N 3.409 124.343 121.223 -0.481 0.000 2.079 194 L HA -0.023 4.326 4.340 0.016 0.000 0.210 194 L C -0.982 175.934 176.870 0.077 0.000 1.081 194 L CA 1.828 56.549 54.840 -0.200 0.000 0.752 194 L CB -1.026 41.171 42.059 0.231 0.000 0.896 194 L HN 0.216 nan 8.230 nan 0.000 0.433 195 P HA -0.131 nan 4.420 nan 0.000 0.218 195 P C 1.757 179.074 177.300 0.029 0.000 1.146 195 P CA 1.593 64.729 63.100 0.061 0.000 0.813 195 P CB -0.058 31.654 31.700 0.020 0.000 0.778 196 S N -1.778 113.899 115.700 -0.038 0.000 2.442 196 S HA -0.073 4.406 4.470 0.016 0.000 0.236 196 S C 0.918 175.288 174.600 -0.384 0.000 1.007 196 S CA 1.015 59.090 58.200 -0.207 0.000 0.965 196 S CB -0.845 62.193 63.200 -0.270 0.000 0.773 196 S HN 0.185 nan 8.310 nan 0.000 0.504 197 F N 0.522 120.415 119.950 -0.095 0.000 2.641 197 F HA 0.332 4.868 4.527 0.014 0.000 0.302 197 F C 2.025 177.832 175.800 0.012 0.000 1.098 197 F CA -0.387 57.574 58.000 -0.065 0.000 1.318 197 F CB -0.447 38.492 39.000 -0.102 0.000 1.035 197 F HN 0.080 nan 8.300 nan 0.000 0.551 198 S N 0.829 116.617 115.700 0.147 0.000 2.359 198 S HA -0.254 4.225 4.470 0.016 0.000 0.223 198 S C 2.075 176.667 174.600 -0.012 0.000 1.039 198 S CA 2.185 60.455 58.200 0.116 0.000 1.042 198 S CB -0.130 63.113 63.200 0.071 0.000 0.915 198 S HN 0.531 nan 8.310 nan 0.000 0.439 199 E N 0.226 120.406 120.200 -0.034 0.000 2.077 199 E HA -0.146 4.214 4.350 0.016 0.000 0.193 199 E C 2.212 178.800 176.600 -0.019 0.000 0.989 199 E CA 1.254 57.616 56.400 -0.064 0.000 0.800 199 E CB -0.246 29.423 29.700 -0.052 0.000 0.746 199 E HN 0.494 nan 8.360 nan 0.000 0.452 200 M N 0.929 120.552 119.600 0.039 0.000 2.117 200 M HA -0.156 4.334 4.480 0.016 0.000 0.262 200 M C 2.024 178.407 176.300 0.138 0.000 1.065 200 M CA 1.544 56.891 55.300 0.078 0.000 1.114 200 M CB -0.305 32.363 32.600 0.113 0.000 1.361 200 M HN 0.136 nan 8.290 nan 0.000 0.408 201 L N -0.096 121.244 121.223 0.194 0.000 2.093 201 L HA -0.223 4.127 4.340 0.016 0.000 0.208 201 L C 2.513 179.572 176.870 0.315 0.000 1.085 201 L CA 1.145 56.196 54.840 0.351 0.000 0.755 201 L CB -0.630 41.719 42.059 0.483 0.000 0.904 201 L HN 0.381 nan 8.230 nan 0.000 0.435 202 Q N -0.204 119.554 119.800 -0.070 0.000 2.124 202 Q HA -0.171 4.179 4.340 0.016 0.000 0.202 202 Q C 2.450 178.435 176.000 -0.026 0.000 0.977 202 Q CA 1.465 57.080 55.803 -0.313 0.000 0.850 202 Q CB -0.256 28.132 28.738 -0.583 0.000 0.901 202 Q HN 0.561 nan 8.270 nan 0.000 0.429 203 A N 0.396 123.238 122.820 0.037 0.000 1.898 203 A HA -0.194 4.136 4.320 0.016 0.000 0.216 203 A C 1.708 179.400 177.584 0.180 0.000 1.181 203 A CA 1.149 53.233 52.037 0.077 0.000 0.620 203 A CB -0.943 18.097 19.000 0.067 0.000 0.819 203 A HN 0.612 nan 8.150 nan 0.000 0.442 204 W N 1.467 122.783 121.300 0.028 0.000 2.358 204 W HA -0.134 4.538 4.660 0.020 0.000 0.303 204 W C 2.187 178.740 176.519 0.057 0.000 1.208 204 W CA 2.166 59.534 57.345 0.038 0.000 1.274 204 W CB -0.954 28.536 29.460 0.050 0.000 1.138 204 W HN 0.296 nan 8.180 nan 0.000 0.515 205 T N 1.147 115.760 114.554 0.098 0.000 2.720 205 T HA -0.253 4.106 4.350 0.016 0.000 0.268 205 T C 1.650 176.314 174.700 -0.060 0.000 1.037 205 T CA 2.149 64.224 62.100 -0.042 0.000 1.144 205 T CB -0.348 68.639 68.868 0.199 0.000 0.864 205 T HN 0.382 nan 8.240 nan 0.000 0.444 206 R N 1.489 121.989 120.500 -0.000 0.000 2.310 206 R HA 0.213 4.563 4.340 0.016 0.000 0.202 206 R C 2.163 178.457 176.300 -0.011 0.000 0.933 206 R CA 0.780 56.872 56.100 -0.012 0.000 1.054 206 R CB -0.315 29.983 30.300 -0.003 0.000 0.985 206 R HN 0.387 nan 8.270 nan 0.000 0.489 207 S N 0.103 115.801 115.700 -0.002 0.000 2.428 207 S HA 0.056 4.536 4.470 0.016 0.000 0.230 207 S C 1.648 176.243 174.600 -0.007 0.000 1.014 207 S CA 0.595 58.810 58.200 0.026 0.000 0.957 207 S CB -0.152 63.112 63.200 0.108 0.000 0.784 207 S HN 0.641 nan 8.310 nan 0.000 0.499 208 G N 0.309 109.076 108.800 -0.055 0.000 2.157 208 G HA2 -0.159 3.811 3.960 0.016 0.000 0.239 208 G HA3 -0.159 3.811 3.960 0.016 0.000 0.239 208 G C 0.874 175.740 174.900 -0.057 0.000 0.982 208 G CA 0.315 45.382 45.100 -0.055 0.000 0.650 208 G HN 1.122 nan 8.290 nan 0.000 0.527 209 A N -0.142 122.634 122.820 -0.073 0.000 1.855 209 A HA 0.594 4.924 4.320 0.016 0.000 0.213 209 A C 1.522 179.047 177.584 -0.098 0.000 1.195 209 A CA 1.146 53.161 52.037 -0.038 0.000 0.610 209 A CB -0.160 18.864 19.000 0.040 0.000 0.837 209 A HN 0.767 nan 8.150 nan 0.000 0.444 210 L N 0.481 121.556 121.223 -0.246 0.000 2.482 210 L HA 0.061 4.410 4.340 0.016 0.000 0.273 210 L C 0.419 177.193 176.870 -0.160 0.000 1.228 210 L CA -0.401 54.285 54.840 -0.257 0.000 0.827 210 L CB 0.168 41.972 42.059 -0.426 0.000 1.099 210 L HN 0.454 nan 8.230 nan 0.000 0.494 211 Q N 0.765 120.486 119.800 -0.132 0.000 2.361 211 Q HA -0.077 4.273 4.340 0.016 0.000 0.276 211 Q C 0.953 176.879 176.000 -0.123 0.000 1.022 211 Q CA 0.208 55.943 55.803 -0.112 0.000 0.898 211 Q CB 0.762 29.436 28.738 -0.107 0.000 1.246 211 Q HN 0.523 nan 8.270 nan 0.000 0.410 212 E N 2.171 122.307 120.200 -0.107 0.000 2.070 212 E HA -0.338 4.022 4.350 0.016 0.000 0.197 212 E C 1.248 177.779 176.600 -0.115 0.000 1.004 212 E CA 1.801 58.139 56.400 -0.103 0.000 0.805 212 E CB 0.199 29.847 29.700 -0.086 0.000 0.744 212 E HN 0.625 nan 8.360 nan 0.000 0.451 213 Q N -0.277 119.452 119.800 -0.117 0.000 2.170 213 Q HA -0.131 4.219 4.340 0.016 0.000 0.203 213 Q C 2.301 178.205 176.000 -0.160 0.000 0.976 213 Q CA 1.462 57.187 55.803 -0.130 0.000 0.858 213 Q CB 0.140 28.805 28.738 -0.121 0.000 0.907 213 Q HN 0.225 nan 8.270 nan 0.000 0.433 214 V N 0.814 120.637 119.914 -0.153 0.000 2.323 214 V HA -0.235 3.895 4.120 0.016 0.000 0.244 214 V C 2.283 178.258 176.094 -0.199 0.000 1.041 214 V CA 1.729 63.931 62.300 -0.163 0.000 1.025 214 V CB -0.973 30.770 31.823 -0.132 0.000 0.656 214 V HN 0.392 nan 8.190 nan 0.000 0.451 215 A N 0.399 123.113 122.820 -0.176 0.000 1.908 215 A HA -0.307 4.023 4.320 0.016 0.000 0.218 215 A C 2.029 179.522 177.584 -0.151 0.000 1.181 215 A CA 2.460 54.406 52.037 -0.152 0.000 0.627 215 A CB -0.956 17.967 19.000 -0.129 0.000 0.818 215 A HN 0.717 nan 8.150 nan 0.000 0.445 216 N N -0.759 117.842 118.700 -0.165 0.000 2.120 216 N HA -0.157 4.593 4.740 0.016 0.000 0.188 216 N C 1.817 177.162 175.510 -0.275 0.000 1.024 216 N CA 1.140 54.089 53.050 -0.170 0.000 0.852 216 N CB -0.104 38.294 38.487 -0.148 0.000 1.003 216 N HN 0.211 nan 8.380 nan 0.000 0.424 217 K N 1.271 121.431 120.400 -0.401 0.000 2.057 217 K HA -0.029 4.301 4.320 0.016 0.000 0.207 217 K C 1.938 177.896 176.600 -1.070 0.000 1.049 217 K CA 1.128 56.969 56.287 -0.742 0.000 0.931 217 K CB -0.243 31.763 32.500 -0.823 0.000 0.714 217 K HN 0.270 nan 8.250 nan 0.000 0.440 218 M N 0.701 119.875 119.600 -0.709 0.000 2.149 218 M HA -0.197 4.293 4.480 0.016 0.000 0.261 218 M C 1.986 178.076 176.300 -0.350 0.000 1.064 218 M CA 1.417 56.440 55.300 -0.463 0.000 1.102 218 M CB -0.197 32.292 32.600 -0.185 0.000 1.369 218 M HN 0.007 nan 8.290 nan 0.000 0.408 219 Q N 0.485 120.208 119.800 -0.128 0.000 2.170 219 Q HA -0.159 4.191 4.340 0.016 0.000 0.203 219 Q C 1.715 177.723 176.000 0.014 0.000 0.976 219 Q CA 1.463 57.322 55.803 0.092 0.000 0.858 219 Q CB -0.369 28.394 28.738 0.042 0.000 0.907 219 Q HN 0.638 nan 8.270 nan 0.000 0.433 220 E N -0.839 119.248 120.200 -0.188 0.000 2.106 220 E HA -0.154 4.206 4.350 0.016 0.000 0.192 220 E C 1.777 178.387 176.600 0.017 0.000 0.984 220 E CA 0.590 56.904 56.400 -0.143 0.000 0.806 220 E CB -0.015 29.504 29.700 -0.302 0.000 0.750 220 E HN 0.428 nan 8.360 nan 0.000 0.458 221 W N 0.026 121.305 121.300 -0.034 0.000 2.388 221 W HA -0.039 4.632 4.660 0.018 0.000 0.294 221 W C 1.877 178.394 176.519 -0.004 0.000 1.212 221 W CA 0.533 57.869 57.345 -0.014 0.000 1.271 221 W CB -1.044 28.337 29.460 -0.132 0.000 1.126 221 W HN 0.099 nan 8.180 nan 0.000 0.535 222 F N 0.779 120.895 119.950 0.276 0.000 2.186 222 F HA -0.203 4.334 4.527 0.015 0.000 0.299 222 F C 2.425 178.307 175.800 0.137 0.000 1.090 222 F CA 1.413 59.520 58.000 0.178 0.000 1.307 222 F CB -0.530 38.539 39.000 0.116 0.000 1.019 222 F HN -0.155 nan 8.300 nan 0.000 0.489 223 E N 0.639 121.014 120.200 0.292 0.000 2.051 223 E HA -0.166 4.193 4.350 0.016 0.000 0.192 223 E C 2.090 178.791 176.600 0.168 0.000 0.991 223 E CA 1.881 58.391 56.400 0.183 0.000 0.799 223 E CB -0.394 29.379 29.700 0.123 0.000 0.748 223 E HN 0.106 nan 8.360 nan 0.000 0.449 224 S N -0.688 115.130 115.700 0.196 0.000 2.399 224 S HA 0.140 4.620 4.470 0.016 0.000 0.231 224 S C 0.717 175.418 174.600 0.167 0.000 1.022 224 S CA 0.882 59.190 58.200 0.179 0.000 0.983 224 S CB -0.441 62.898 63.200 0.231 0.000 0.803 224 S HN 0.652 nan 8.310 nan 0.000 0.480 225 G N 0.869 109.797 108.800 0.213 0.000 3.225 225 G HA2 -0.107 3.863 3.960 0.016 0.000 0.686 225 G HA3 -0.107 3.863 3.960 0.016 0.000 0.686 225 G C -0.787 174.227 174.900 0.189 0.000 1.105 225 G CA -0.987 44.225 45.100 0.186 0.000 0.831 225 G HN 0.290 nan 8.290 nan 0.000 0.578 226 L N 2.449 123.800 121.223 0.212 0.000 2.426 226 L HA 0.428 4.777 4.340 0.016 0.000 0.271 226 L C 0.750 177.646 176.870 0.044 0.000 1.169 226 L CA -0.493 54.465 54.840 0.197 0.000 0.836 226 L CB 0.838 43.048 42.059 0.250 0.000 1.112 226 L HN 0.561 nan 8.230 nan 0.000 0.465 227 Q N 1.798 121.534 119.800 -0.107 0.000 2.445 227 Q HA 0.411 4.761 4.340 0.016 0.000 0.281 227 Q C -0.955 174.808 176.000 -0.396 0.000 1.101 227 Q CA -0.826 54.810 55.803 -0.279 0.000 0.833 227 Q CB 2.025 30.508 28.738 -0.424 0.000 1.416 227 Q HN 0.513 nan 8.270 nan 0.000 0.451 228 Q N 0.174 119.823 119.800 -0.251 0.000 2.354 228 Q HA 0.215 4.565 4.340 0.016 0.000 0.244 228 Q C -0.858 175.142 176.000 -0.000 0.000 0.969 228 Q CA 0.230 56.008 55.803 -0.041 0.000 0.885 228 Q CB 0.723 29.502 28.738 0.069 0.000 1.241 228 Q HN 0.397 nan 8.270 nan 0.000 0.461 229 W N 1.075 122.718 121.300 0.571 0.000 2.529 229 W HA 0.172 4.840 4.660 0.014 0.000 0.321 229 W C -0.282 176.522 176.519 0.475 0.000 1.047 229 W CA -0.743 56.949 57.345 0.578 0.000 1.216 229 W CB 1.217 31.108 29.460 0.718 0.000 1.357 229 W HN 0.503 nan 8.180 nan 0.000 0.489 230 D N 4.129 124.766 120.400 0.395 0.000 2.371 230 D HA 0.074 4.724 4.640 0.016 0.000 0.256 230 D C 0.506 176.887 176.300 0.135 0.000 1.193 230 D CA 0.184 53.980 54.000 -0.340 0.000 0.881 230 D CB 0.724 41.247 40.800 -0.463 0.000 1.143 230 D HN 0.469 nan 8.370 nan 0.000 0.473 231 I N 0.753 121.440 120.570 0.196 0.000 3.936 231 I HA 0.259 4.438 4.170 0.016 0.000 0.330 231 I C -0.161 176.135 176.117 0.298 0.000 1.509 231 I CA -0.584 60.975 61.300 0.431 0.000 1.126 231 I CB 0.093 38.454 38.000 0.601 0.000 1.115 231 I HN 0.158 nan 8.210 nan 0.000 0.424 232 S N 0.724 116.416 115.700 -0.013 0.000 2.599 232 S HA 0.761 5.241 4.470 0.016 0.000 0.294 232 S C -0.459 173.846 174.600 -0.492 0.000 1.094 232 S CA -0.788 57.250 58.200 -0.270 0.000 0.931 232 S CB 2.718 65.570 63.200 -0.579 0.000 1.093 232 S HN 0.240 nan 8.310 nan 0.000 0.488 233 R N 0.971 121.138 120.500 -0.554 0.000 2.651 233 R HA 0.455 4.805 4.340 0.016 0.000 0.278 233 R C -1.507 174.523 176.300 -0.450 0.000 1.010 233 R CA -0.484 55.268 56.100 -0.580 0.000 0.896 233 R CB 1.784 31.577 30.300 -0.845 0.000 1.211 233 R HN 0.814 nan 8.270 nan 0.000 0.456 234 D N 0.894 121.129 120.400 -0.275 0.000 2.283 234 D HA 0.337 4.987 4.640 0.016 0.000 0.248 234 D C 0.002 176.352 176.300 0.084 0.000 1.072 234 D CA -0.183 53.794 54.000 -0.040 0.000 0.929 234 D CB 1.653 42.534 40.800 0.134 0.000 1.182 234 D HN 0.483 nan 8.370 nan 0.000 0.433 235 A N 2.293 125.226 122.820 0.188 0.000 2.386 235 A HA 0.334 4.664 4.320 0.016 0.000 0.248 235 A C -2.013 175.658 177.584 0.145 0.000 1.082 235 A CA -0.879 51.258 52.037 0.168 0.000 0.789 235 A CB -0.168 19.012 19.000 0.299 0.000 1.025 235 A HN 0.371 nan 8.150 nan 0.000 0.490 236 P HA 0.357 nan 4.420 nan 0.000 0.275 236 P C -1.315 175.961 177.300 -0.040 0.000 1.227 236 P CA 0.419 63.520 63.100 0.003 0.000 0.781 236 P CB 0.581 32.270 31.700 -0.019 0.000 0.906 237 Y N 1.830 121.859 120.300 -0.453 0.000 2.624 237 Y HA 0.468 5.026 4.550 0.014 0.000 0.334 237 Y C -1.747 173.849 175.900 -0.507 0.000 1.155 237 Y CA -1.251 56.515 58.100 -0.558 0.000 1.046 237 Y CB 1.827 39.770 38.460 -0.861 0.000 1.316 237 Y HN 0.238 nan 8.280 nan 0.000 0.457 238 F N 4.010 123.461 119.950 -0.833 0.000 2.325 238 F HA 0.769 5.310 4.527 0.023 0.000 0.369 238 F C -0.114 175.281 175.800 -0.675 0.000 1.095 238 F CA -0.005 57.640 58.000 -0.591 0.000 1.082 238 F CB 0.495 39.196 39.000 -0.498 0.000 1.289 238 F HN 0.629 nan 8.300 nan 0.000 0.462 239 G N 4.182 112.441 108.800 -0.902 0.000 2.364 239 G HA2 0.209 4.179 3.960 0.016 0.000 0.286 239 G HA3 0.209 4.179 3.960 0.016 0.000 0.286 239 G C -1.759 172.944 174.900 -0.328 0.000 1.241 239 G CA -0.934 43.450 45.100 -1.193 0.000 0.887 239 G HN 0.293 nan 8.290 nan 0.000 0.484 240 F N 1.683 121.635 119.950 0.003 0.000 2.411 240 F HA 0.422 4.978 4.527 0.049 0.000 0.350 240 F C 0.837 176.620 175.800 -0.028 0.000 1.114 240 F CA -0.638 57.437 58.000 0.125 0.000 1.135 240 F CB 1.438 40.617 39.000 0.298 0.000 1.120 240 F HN 0.239 nan 8.300 nan 0.000 0.495 241 E N 3.381 123.526 120.200 -0.093 0.000 2.373 241 E HA 0.200 4.560 4.350 0.016 0.000 0.267 241 E C -0.402 175.871 176.600 -0.545 0.000 1.032 241 E CA -0.288 55.746 56.400 -0.610 0.000 0.889 241 E CB 1.200 30.593 29.700 -0.510 0.000 0.984 241 E HN 0.451 nan 8.360 nan 0.000 0.425 242 I N 4.766 124.890 120.570 -0.743 0.000 2.396 242 I HA 0.138 4.317 4.170 0.016 0.000 0.289 242 I C -2.066 173.843 176.117 -0.347 0.000 1.056 242 I CA -2.169 58.634 61.300 -0.830 0.000 1.365 242 I CB 0.583 38.098 38.000 -0.808 0.000 1.407 242 I HN 0.182 nan 8.210 nan 0.000 0.509 243 P HA 0.039 nan 4.420 nan 0.000 0.265 243 P C -0.153 177.146 177.300 -0.001 0.000 1.193 243 P CA 0.421 63.502 63.100 -0.031 0.000 0.765 243 P CB 0.213 31.958 31.700 0.075 0.000 0.823 244 N N 0.057 118.754 118.700 -0.005 0.000 2.863 244 N HA -0.225 4.524 4.740 0.016 0.000 0.245 244 N C -0.289 175.233 175.510 0.020 0.000 1.001 244 N CA 0.705 53.761 53.050 0.012 0.000 0.901 244 N CB -1.346 37.159 38.487 0.030 0.000 1.124 244 N HN 0.492 nan 8.380 nan 0.000 0.582 245 A N 0.104 122.924 122.820 0.000 0.000 3.159 245 A HA 0.499 4.829 4.320 0.016 0.000 0.330 245 A C -2.591 174.972 177.584 -0.035 0.000 1.032 245 A CA -1.051 51.019 52.037 0.055 0.000 0.841 245 A CB 0.611 19.747 19.000 0.226 0.000 1.093 245 A HN -0.085 nan 8.150 nan 0.000 0.478 246 P HA 0.210 nan 4.420 nan 0.000 0.261 246 P C 1.247 178.515 177.300 -0.053 0.000 1.173 246 P CA 2.292 65.361 63.100 -0.053 0.000 0.760 246 P CB 0.672 32.363 31.700 -0.014 0.000 0.783 247 G N 1.452 110.206 108.800 -0.076 0.000 2.179 247 G HA2 -0.215 3.755 3.960 0.016 0.000 0.260 247 G HA3 -0.215 3.755 3.960 0.016 0.000 0.260 247 G C 0.025 174.910 174.900 -0.024 0.000 0.977 247 G CA -0.071 45.029 45.100 -0.001 0.000 0.641 247 G HN 0.504 nan 8.290 nan 0.000 0.533 248 K N -0.206 120.083 120.400 -0.186 0.000 2.207 248 K HA 0.728 5.057 4.320 0.016 0.000 0.255 248 K C -0.913 175.433 176.600 -0.423 0.000 0.941 248 K CA -0.645 55.489 56.287 -0.256 0.000 0.825 248 K CB 1.715 34.029 32.500 -0.310 0.000 1.119 248 K HN 0.195 nan 8.250 nan 0.000 0.430 249 Y N 0.133 120.184 120.300 -0.414 0.000 2.570 249 Y HA 0.403 4.967 4.550 0.023 0.000 0.345 249 Y C 0.042 175.692 175.900 -0.418 0.000 1.014 249 Y CA -1.074 56.779 58.100 -0.411 0.000 1.063 249 Y CB 1.205 39.461 38.460 -0.339 0.000 1.272 249 Y HN 0.373 nan 8.280 nan 0.000 0.477 250 F N 1.884 121.862 119.950 0.047 0.000 2.467 250 F HA 0.090 4.614 4.527 -0.006 0.000 0.362 250 F C 0.163 176.014 175.800 0.085 0.000 1.090 250 F CA -0.414 57.623 58.000 0.063 0.000 1.202 250 F CB 0.236 39.320 39.000 0.141 0.000 1.113 250 F HN 0.402 nan 8.300 nan 0.000 0.541 251 Y N 3.884 124.273 120.300 0.147 0.000 2.597 251 Y HA 0.003 4.562 4.550 0.014 0.000 0.336 251 Y C 1.152 177.167 175.900 0.192 0.000 1.216 251 Y CA -0.245 57.911 58.100 0.094 0.000 1.463 251 Y CB 0.647 39.175 38.460 0.114 0.000 1.303 251 Y HN 0.470 nan 8.280 nan 0.000 0.576 252 V N 7.007 126.844 119.914 -0.128 0.000 2.317 252 V HA -0.338 3.792 4.120 0.016 0.000 0.251 252 V C 1.467 177.208 176.094 -0.589 0.000 1.065 252 V CA 2.491 64.586 62.300 -0.342 0.000 1.049 252 V CB -0.674 30.899 31.823 -0.417 0.000 0.651 252 V HN 0.940 nan 8.190 nan 0.000 0.450 253 W N -0.974 119.817 121.300 -0.849 0.000 2.721 253 W HA 0.013 4.682 4.660 0.015 0.000 0.245 253 W C 2.134 178.494 176.519 -0.264 0.000 1.276 253 W CA 0.699 57.625 57.345 -0.698 0.000 1.342 253 W CB -0.124 28.784 29.460 -0.920 0.000 1.135 253 W HN 0.225 nan 8.180 nan 0.000 0.654 254 L N 1.187 122.455 121.223 0.074 0.000 2.102 254 L HA -0.093 4.257 4.340 0.016 0.000 0.202 254 L C 1.767 178.691 176.870 0.090 0.000 1.076 254 L CA 2.600 57.583 54.840 0.239 0.000 0.761 254 L CB -1.280 40.952 42.059 0.288 0.000 0.921 254 L HN 0.089 nan 8.230 nan 0.000 0.444 255 D N -0.161 120.245 120.400 0.009 0.000 2.323 255 D HA -0.041 4.609 4.640 0.016 0.000 0.209 255 D C 1.874 178.074 176.300 -0.166 0.000 0.973 255 D CA 0.983 54.976 54.000 -0.011 0.000 0.874 255 D CB -0.013 40.880 40.800 0.155 0.000 0.930 255 D HN 0.261 nan 8.370 nan 0.000 0.521 256 A N 1.952 124.581 122.820 -0.319 0.000 1.841 256 A HA -0.085 4.245 4.320 0.016 0.000 0.216 256 A C 0.246 177.466 177.584 -0.606 0.000 1.199 256 A CA 1.972 53.694 52.037 -0.524 0.000 0.621 256 A CB -1.798 16.715 19.000 -0.812 0.000 0.835 256 A HN 0.370 nan 8.150 nan 0.000 0.445 257 P HA -0.074 nan 4.420 nan 0.000 0.223 257 P C 1.370 178.205 177.300 -0.775 0.000 1.151 257 P CA 0.903 63.357 63.100 -1.076 0.000 0.787 257 P CB -0.209 30.681 31.700 -1.350 0.000 0.788 258 I N -0.077 120.292 120.570 -0.336 0.000 2.700 258 I HA -0.113 4.066 4.170 0.016 0.000 0.261 258 I C 2.534 178.570 176.117 -0.135 0.000 1.219 258 I CA 1.255 62.501 61.300 -0.091 0.000 1.463 258 I CB -1.052 36.928 38.000 -0.033 0.000 1.092 258 I HN -0.003 nan 8.210 nan 0.000 0.452 259 G N 0.178 108.827 108.800 -0.252 0.000 2.448 259 G HA2 -0.242 3.727 3.960 0.016 0.000 0.219 259 G HA3 -0.242 3.727 3.960 0.016 0.000 0.219 259 G C 1.474 176.335 174.900 -0.065 0.000 1.127 259 G CA 0.458 45.442 45.100 -0.193 0.000 0.766 259 G HN 0.381 nan 8.290 nan 0.000 0.552 260 Y N 0.189 120.462 120.300 -0.044 0.000 2.181 260 Y HA -0.120 4.439 4.550 0.015 0.000 0.288 260 Y C 3.095 179.098 175.900 0.171 0.000 1.146 260 Y CA 1.099 59.271 58.100 0.120 0.000 1.164 260 Y CB -0.163 38.456 38.460 0.265 0.000 0.982 260 Y HN 0.138 nan 8.280 nan 0.000 0.515 261 M N -0.599 119.064 119.600 0.106 0.000 2.099 261 M HA -0.110 4.380 4.480 0.016 0.000 0.262 261 M C 2.577 178.943 176.300 0.111 0.000 1.067 261 M CA 1.671 56.860 55.300 -0.185 0.000 1.124 261 M CB -0.790 31.443 32.600 -0.610 0.000 1.353 261 M HN 0.339 nan 8.290 nan 0.000 0.410 262 G N -0.565 108.260 108.800 0.042 0.000 2.442 262 G HA2 -0.238 3.732 3.960 0.016 0.000 0.219 262 G HA3 -0.238 3.732 3.960 0.016 0.000 0.219 262 G C 1.644 176.620 174.900 0.127 0.000 1.141 262 G CA 1.313 46.447 45.100 0.055 0.000 0.763 262 G HN 0.457 nan 8.290 nan 0.000 0.554 263 S N -0.576 115.239 115.700 0.190 0.000 2.383 263 S HA -0.078 4.402 4.470 0.016 0.000 0.227 263 S C 2.035 176.734 174.600 0.166 0.000 1.026 263 S CA 1.202 59.498 58.200 0.160 0.000 0.981 263 S CB -0.364 62.943 63.200 0.179 0.000 0.818 263 S HN 0.313 nan 8.310 nan 0.000 0.472 264 F N 2.306 122.357 119.950 0.167 0.000 2.206 264 F HA 0.151 4.686 4.527 0.013 0.000 0.298 264 F C 2.188 178.115 175.800 0.212 0.000 1.090 264 F CA 1.668 59.804 58.000 0.226 0.000 1.323 264 F CB -0.473 38.778 39.000 0.417 0.000 1.028 264 F HN 0.160 nan 8.300 nan 0.000 0.492 265 K N 0.225 120.726 120.400 0.168 0.000 2.057 265 K HA -0.272 4.058 4.320 0.016 0.000 0.207 265 K C 2.048 178.513 176.600 -0.225 0.000 1.049 265 K CA 1.746 57.938 56.287 -0.158 0.000 0.931 265 K CB -0.428 31.781 32.500 -0.484 0.000 0.714 265 K HN 0.305 nan 8.250 nan 0.000 0.440 266 N N 0.597 119.160 118.700 -0.228 0.000 2.104 266 N HA -0.206 4.543 4.740 0.016 0.000 0.190 266 N C 1.773 177.129 175.510 -0.256 0.000 1.024 266 N CA 1.244 54.099 53.050 -0.324 0.000 0.853 266 N CB -0.200 37.844 38.487 -0.738 0.000 1.008 266 N HN 0.204 nan 8.380 nan 0.000 0.424 267 L N 0.271 121.356 121.223 -0.230 0.000 2.017 267 L HA -0.109 4.241 4.340 0.016 0.000 0.208 267 L C 2.140 178.878 176.870 -0.220 0.000 1.073 267 L CA 1.603 56.332 54.840 -0.185 0.000 0.745 267 L CB -1.046 40.930 42.059 -0.139 0.000 0.894 267 L HN 0.333 nan 8.230 nan 0.000 0.432 268 C N -0.056 119.041 119.300 -0.339 0.000 2.432 268 C HA -0.142 4.327 4.460 0.016 0.000 0.277 268 C C 2.360 177.263 174.990 -0.145 0.000 1.249 268 C CA 0.841 59.701 59.018 -0.264 0.000 1.725 268 C CB -1.156 26.417 27.740 -0.278 0.000 2.028 268 C HN 0.593 nan 8.230 nan 0.000 0.477 269 D N 0.739 121.050 120.400 -0.149 0.000 2.144 269 D HA -0.113 4.537 4.640 0.016 0.000 0.199 269 D C 2.177 178.430 176.300 -0.079 0.000 0.984 269 D CA 1.145 55.081 54.000 -0.106 0.000 0.834 269 D CB -0.416 40.312 40.800 -0.120 0.000 0.955 269 D HN 0.547 nan 8.370 nan 0.000 0.465 270 K N 0.235 120.582 120.400 -0.089 0.000 2.148 270 K HA 0.012 4.342 4.320 0.016 0.000 0.204 270 K C 2.012 178.590 176.600 -0.036 0.000 1.050 270 K CA 0.574 56.828 56.287 -0.056 0.000 0.942 270 K CB 0.085 32.552 32.500 -0.055 0.000 0.724 270 K HN 0.053 nan 8.250 nan 0.000 0.446 271 R N -0.331 120.142 120.500 -0.045 0.000 2.299 271 R HA 0.013 4.363 4.340 0.016 0.000 0.197 271 R C 0.927 177.218 176.300 -0.014 0.000 0.971 271 R CA 0.569 56.656 56.100 -0.023 0.000 1.030 271 R CB 0.287 30.572 30.300 -0.026 0.000 0.932 271 R HN 0.346 nan 8.270 nan 0.000 0.477 272 G N 1.792 110.579 108.800 -0.022 0.000 2.160 272 G HA2 -0.262 3.708 3.960 0.016 0.000 0.251 272 G HA3 -0.262 3.708 3.960 0.016 0.000 0.251 272 G C -0.499 174.401 174.900 -0.001 0.000 1.008 272 G CA 0.289 45.383 45.100 -0.010 0.000 0.724 272 G HN 0.367 nan 8.290 nan 0.000 0.514 273 D N 0.713 121.108 120.400 -0.008 0.000 2.347 273 D HA 0.478 5.128 4.640 0.016 0.000 0.235 273 D C 1.514 177.829 176.300 0.025 0.000 1.149 273 D CA 0.250 54.258 54.000 0.013 0.000 0.850 273 D CB 0.753 41.555 40.800 0.003 0.000 1.061 273 D HN 0.288 nan 8.370 nan 0.000 0.487 274 S N 1.750 117.478 115.700 0.046 0.000 2.577 274 S HA 0.027 4.507 4.470 0.016 0.000 0.219 274 S C 1.390 176.053 174.600 0.105 0.000 0.962 274 S CA 0.321 58.557 58.200 0.061 0.000 0.921 274 S CB -0.042 63.184 63.200 0.044 0.000 0.789 274 S HN 0.355 nan 8.310 nan 0.000 0.497 275 V N -2.996 116.994 119.914 0.127 0.000 3.473 275 V HA 0.307 4.437 4.120 0.016 0.000 0.253 275 V C 1.923 178.160 176.094 0.238 0.000 1.340 275 V CA 0.667 63.065 62.300 0.162 0.000 1.103 275 V CB -0.499 31.398 31.823 0.124 0.000 0.881 275 V HN 0.307 nan 8.190 nan 0.000 0.451 276 S N 0.902 116.756 115.700 0.258 0.000 2.382 276 S HA -0.085 4.395 4.470 0.016 0.000 0.228 276 S C 1.540 176.497 174.600 0.595 0.000 1.027 276 S CA 2.159 60.604 58.200 0.409 0.000 0.991 276 S CB -0.586 62.814 63.200 0.334 0.000 0.823 276 S HN 0.710 nan 8.310 nan 0.000 0.469 277 F N 2.840 123.006 119.950 0.359 0.000 2.069 277 F HA -0.187 4.354 4.527 0.024 0.000 0.298 277 F C 1.938 178.098 175.800 0.600 0.000 1.113 277 F CA 1.740 60.069 58.000 0.548 0.000 1.214 277 F CB -0.403 38.770 39.000 0.289 0.000 0.978 277 F HN 0.106 nan 8.300 nan 0.000 0.474 278 D N 0.210 120.908 120.400 0.496 0.000 2.144 278 D HA -0.162 4.488 4.640 0.016 0.000 0.199 278 D C 2.122 178.556 176.300 0.223 0.000 0.984 278 D CA 1.453 55.658 54.000 0.342 0.000 0.834 278 D CB -0.445 40.530 40.800 0.292 0.000 0.955 278 D HN 0.514 nan 8.370 nan 0.000 0.465 279 E N -0.680 119.663 120.200 0.239 0.000 2.204 279 E HA -0.173 4.186 4.350 0.016 0.000 0.195 279 E C 1.500 178.094 176.600 -0.010 0.000 0.990 279 E CA 0.717 57.187 56.400 0.116 0.000 0.821 279 E CB -0.037 29.745 29.700 0.137 0.000 0.750 279 E HN 0.427 nan 8.360 nan 0.000 0.477 280 Y N -2.012 118.250 120.300 -0.062 0.000 2.476 280 Y HA -0.007 4.552 4.550 0.015 0.000 0.283 280 Y C 1.224 176.744 175.900 -0.633 0.000 1.109 280 Y CA 0.417 58.288 58.100 -0.380 0.000 1.246 280 Y CB 0.250 38.381 38.460 -0.547 0.000 1.068 280 Y HN 0.065 nan 8.280 nan 0.000 0.552 281 W N 0.911 122.149 121.300 -0.103 0.000 3.058 281 W HA 0.189 4.866 4.660 0.029 0.000 0.306 281 W C 0.508 177.084 176.519 0.095 0.000 1.188 281 W CA -0.474 56.812 57.345 -0.098 0.000 1.651 281 W CB 0.204 29.450 29.460 -0.357 0.000 1.051 281 W HN -0.290 nan 8.180 nan 0.000 0.592 282 K N 1.153 121.675 120.400 0.204 0.000 2.319 282 K HA 0.154 4.483 4.320 0.016 0.000 0.265 282 K C 0.762 177.373 176.600 0.018 0.000 1.000 282 K CA -0.118 56.232 56.287 0.106 0.000 0.943 282 K CB 0.857 33.393 32.500 0.061 0.000 0.950 282 K HN -0.007 nan 8.250 nan 0.000 0.485 283 K N 0.731 121.115 120.400 -0.026 0.000 2.152 283 K HA -0.149 4.181 4.320 0.016 0.000 0.206 283 K C 0.783 177.339 176.600 -0.073 0.000 1.048 283 K CA 1.828 58.081 56.287 -0.057 0.000 0.933 283 K CB -0.145 32.315 32.500 -0.067 0.000 0.721 283 K HN 0.754 nan 8.250 nan 0.000 0.447 284 D N 0.259 120.622 120.400 -0.062 0.000 2.336 284 D HA -0.031 4.618 4.640 0.016 0.000 0.228 284 D C 0.139 176.387 176.300 -0.088 0.000 1.120 284 D CA -0.021 53.939 54.000 -0.067 0.000 0.839 284 D CB 0.076 40.847 40.800 -0.048 0.000 0.932 284 D HN -0.167 nan 8.370 nan 0.000 0.509 285 S N 0.624 116.256 115.700 -0.114 0.000 2.560 285 S HA 0.100 4.580 4.470 0.016 0.000 0.284 285 S C 1.305 175.789 174.600 -0.193 0.000 1.327 285 S CA 0.136 58.235 58.200 -0.168 0.000 1.055 285 S CB 0.687 63.748 63.200 -0.232 0.000 0.868 285 S HN 0.379 nan 8.310 nan 0.000 0.506 286 T N 1.949 116.378 114.554 -0.208 0.000 3.092 286 T HA 0.533 4.893 4.350 0.016 0.000 0.258 286 T C 0.442 174.984 174.700 -0.263 0.000 1.031 286 T CA 0.043 62.027 62.100 -0.194 0.000 0.925 286 T CB 0.050 68.832 68.868 -0.142 0.000 1.036 286 T HN 0.688 nan 8.240 nan 0.000 0.544 287 A N 1.265 123.852 122.820 -0.388 0.000 2.286 287 A HA 0.611 4.941 4.320 0.016 0.000 0.286 287 A C -0.081 177.241 177.584 -0.437 0.000 1.097 287 A CA -0.732 50.994 52.037 -0.518 0.000 0.821 287 A CB 0.499 18.898 19.000 -1.002 0.000 1.076 287 A HN 0.541 nan 8.150 nan 0.000 0.490 288 E N -0.368 119.598 120.200 -0.389 0.000 2.204 288 E HA 0.479 4.839 4.350 0.016 0.000 0.276 288 E C -1.405 174.814 176.600 -0.635 0.000 0.974 288 E CA -0.583 55.525 56.400 -0.488 0.000 0.815 288 E CB 1.928 31.438 29.700 -0.317 0.000 1.119 288 E HN 0.411 nan 8.360 nan 0.000 0.393 289 L N 3.751 124.442 121.223 -0.886 0.000 2.349 289 L HA 0.420 4.769 4.340 0.016 0.000 0.278 289 L C -1.944 174.305 176.870 -1.036 0.000 0.996 289 L CA -0.430 53.913 54.840 -0.828 0.000 0.825 289 L CB 0.518 42.114 42.059 -0.773 0.000 1.243 289 L HN 0.477 nan 8.230 nan 0.000 0.412 290 Y N 3.214 123.239 120.300 -0.458 0.000 2.425 290 Y HA 0.540 5.100 4.550 0.018 0.000 0.344 290 Y C -0.589 174.981 175.900 -0.551 0.000 0.969 290 Y CA -0.661 57.072 58.100 -0.612 0.000 1.052 290 Y CB 1.866 40.013 38.460 -0.522 0.000 1.215 290 Y HN 0.579 nan 8.280 nan 0.000 0.451 291 H N 2.615 121.545 119.070 -0.234 0.000 2.539 291 H HA 0.363 4.928 4.556 0.015 0.000 0.332 291 H C -1.431 173.774 175.328 -0.204 0.000 1.031 291 H CA -0.788 55.170 56.048 -0.150 0.000 1.206 291 H CB 1.149 30.861 29.762 -0.083 0.000 1.446 291 H HN 0.486 nan 8.280 nan 0.000 0.496 292 F N 4.907 124.904 119.950 0.078 0.000 2.411 292 F HA 0.340 4.876 4.527 0.015 0.000 0.355 292 F C 0.413 176.243 175.800 0.049 0.000 1.117 292 F CA -0.574 57.482 58.000 0.093 0.000 1.139 292 F CB 0.524 39.589 39.000 0.107 0.000 1.120 292 F HN 0.383 nan 8.300 nan 0.000 0.493 293 I N -0.154 120.484 120.570 0.113 0.000 3.191 293 I HA 0.939 5.118 4.170 0.016 0.000 0.313 293 I C -0.199 175.745 176.117 -0.288 0.000 1.193 293 I CA -1.184 60.091 61.300 -0.041 0.000 0.968 293 I CB 1.864 39.689 38.000 -0.291 0.000 1.262 293 I HN 0.541 nan 8.210 nan 0.000 0.456 294 G N 1.146 109.766 108.800 -0.300 0.000 2.488 294 G HA2 0.368 4.337 3.960 0.016 0.000 0.318 294 G HA3 0.368 4.337 3.960 0.016 0.000 0.318 294 G C 0.076 174.826 174.900 -0.251 0.000 1.188 294 G CA -0.747 44.018 45.100 -0.559 0.000 0.944 294 G HN 0.805 nan 8.290 nan 0.000 0.495 295 K N -0.437 119.812 120.400 -0.252 0.000 2.103 295 K HA -0.100 4.229 4.320 0.016 0.000 0.207 295 K C 1.417 178.046 176.600 0.048 0.000 1.048 295 K CA 1.423 57.626 56.287 -0.141 0.000 0.930 295 K CB 0.082 32.376 32.500 -0.343 0.000 0.716 295 K HN 0.382 nan 8.250 nan 0.000 0.444 296 D N 0.769 121.250 120.400 0.135 0.000 2.378 296 D HA -0.081 4.568 4.640 0.016 0.000 0.222 296 D C 1.329 177.695 176.300 0.110 0.000 0.980 296 D CA 0.893 54.993 54.000 0.166 0.000 0.907 296 D CB 0.115 41.039 40.800 0.207 0.000 0.899 296 D HN 0.452 nan 8.370 nan 0.000 0.527 297 I N -3.452 117.195 120.570 0.128 0.000 3.833 297 I HA 0.164 4.344 4.170 0.016 0.000 0.328 297 I C 1.121 177.418 176.117 0.301 0.000 1.554 297 I CA -0.216 61.199 61.300 0.191 0.000 1.116 297 I CB 0.456 38.634 38.000 0.296 0.000 1.182 297 I HN -0.336 nan 8.210 nan 0.000 0.459 298 V N 0.758 120.808 119.914 0.226 0.000 2.379 298 V HA -0.264 3.866 4.120 0.016 0.000 0.245 298 V C 2.318 178.557 176.094 0.241 0.000 1.044 298 V CA 2.147 64.608 62.300 0.269 0.000 1.036 298 V CB -0.738 31.272 31.823 0.312 0.000 0.664 298 V HN 0.648 nan 8.190 nan 0.000 0.453 299 Y N 0.058 120.264 120.300 -0.158 0.000 2.114 299 Y HA -0.355 4.204 4.550 0.015 0.000 0.282 299 Y C 2.314 178.091 175.900 -0.205 0.000 1.165 299 Y CA 2.406 60.111 58.100 -0.660 0.000 1.148 299 Y CB -0.351 37.472 38.460 -1.063 0.000 0.972 299 Y HN 0.260 nan 8.280 nan 0.000 0.504 300 F N 0.191 120.148 119.950 0.012 0.000 2.102 300 F HA -0.233 4.302 4.527 0.013 0.000 0.298 300 F C 2.193 178.053 175.800 0.100 0.000 1.105 300 F CA 2.373 60.341 58.000 -0.053 0.000 1.239 300 F CB -0.710 38.114 39.000 -0.293 0.000 0.991 300 F HN 0.128 nan 8.300 nan 0.000 0.474 301 H N -1.231 117.944 119.070 0.175 0.000 2.495 301 H HA 0.001 4.568 4.556 0.018 0.000 0.287 301 H C 2.384 177.907 175.328 0.326 0.000 1.033 301 H CA 1.352 57.533 56.048 0.223 0.000 1.307 301 H CB -0.163 29.754 29.762 0.258 0.000 1.401 301 H HN 0.313 nan 8.280 nan 0.000 0.555 302 S N -1.118 114.793 115.700 0.353 0.000 2.492 302 S HA 0.118 4.598 4.470 0.016 0.000 0.218 302 S C 1.500 176.301 174.600 0.334 0.000 1.016 302 S CA 0.095 58.547 58.200 0.418 0.000 0.916 302 S CB 0.295 63.647 63.200 0.252 0.000 0.791 302 S HN 0.270 nan 8.310 nan 0.000 0.513 303 L N -1.420 119.868 121.223 0.107 0.000 2.675 303 L HA 0.439 4.789 4.340 0.016 0.000 0.178 303 L C 2.069 179.005 176.870 0.110 0.000 1.135 303 L CA 0.327 55.208 54.840 0.068 0.000 0.855 303 L CB -0.765 41.171 42.059 -0.203 0.000 1.235 303 L HN 0.233 nan 8.230 nan 0.000 0.499 304 F N 0.554 120.462 119.950 -0.070 0.000 2.075 304 F HA -0.286 4.249 4.527 0.014 0.000 0.297 304 F C 2.406 178.113 175.800 -0.155 0.000 1.113 304 F CA 1.839 59.800 58.000 -0.066 0.000 1.218 304 F CB -0.339 38.478 39.000 -0.305 0.000 0.984 304 F HN 0.181 nan 8.300 nan 0.000 0.472 305 W N 2.060 123.186 121.300 -0.289 0.000 2.333 305 W HA -0.186 4.480 4.660 0.010 0.000 0.316 305 W C -0.887 175.482 176.519 -0.250 0.000 1.215 305 W CA 1.210 58.372 57.345 -0.305 0.000 1.278 305 W CB -1.547 27.711 29.460 -0.337 0.000 1.154 305 W HN 0.007 nan 8.180 nan 0.000 0.486 306 P HA -0.151 nan 4.420 nan 0.000 0.218 306 P C 1.514 178.531 177.300 -0.471 0.000 1.149 306 P CA 2.953 65.775 63.100 -0.463 0.000 0.817 306 P CB -0.485 30.987 31.700 -0.379 0.000 0.785 307 A N -0.830 121.723 122.820 -0.444 0.000 1.898 307 A HA -0.182 4.148 4.320 0.016 0.000 0.216 307 A C 2.268 179.291 177.584 -0.935 0.000 1.181 307 A CA 1.790 53.336 52.037 -0.819 0.000 0.620 307 A CB -1.455 17.152 19.000 -0.654 0.000 0.819 307 A HN 0.142 nan 8.150 nan 0.000 0.442 308 M N -0.593 118.549 119.600 -0.764 0.000 2.132 308 M HA -0.061 4.429 4.480 0.016 0.000 0.263 308 M C 1.840 177.855 176.300 -0.475 0.000 1.065 308 M CA 1.484 56.305 55.300 -0.798 0.000 1.122 308 M CB -0.261 31.892 32.600 -0.745 0.000 1.365 308 M HN 0.404 nan 8.290 nan 0.000 0.411 309 L N -0.234 120.683 121.223 -0.510 0.000 2.027 309 L HA -0.206 4.143 4.340 0.016 0.000 0.206 309 L C 2.436 179.209 176.870 -0.161 0.000 1.074 309 L CA 1.549 56.183 54.840 -0.342 0.000 0.745 309 L CB -0.765 40.966 42.059 -0.547 0.000 0.898 309 L HN 0.337 nan 8.230 nan 0.000 0.433 310 E N 0.605 120.655 120.200 -0.250 0.000 2.058 310 E HA -0.191 4.168 4.350 0.016 0.000 0.194 310 E C 2.103 178.730 176.600 0.044 0.000 0.997 310 E CA 1.576 57.919 56.400 -0.095 0.000 0.801 310 E CB -0.416 29.247 29.700 -0.061 0.000 0.746 310 E HN 0.340 nan 8.360 nan 0.000 0.450 311 G N -0.833 107.955 108.800 -0.019 0.000 2.509 311 G HA2 -0.194 3.776 3.960 0.016 0.000 0.218 311 G HA3 -0.194 3.776 3.960 0.016 0.000 0.218 311 G C 1.267 176.317 174.900 0.250 0.000 1.124 311 G CA 0.992 46.225 45.100 0.223 0.000 0.776 311 G HN 0.373 nan 8.290 nan 0.000 0.547 312 S N -0.937 114.833 115.700 0.118 0.000 2.602 312 S HA 0.203 4.683 4.470 0.016 0.000 0.240 312 S C 0.684 175.276 174.600 -0.013 0.000 0.992 312 S CA 0.052 58.334 58.200 0.136 0.000 0.971 312 S CB -0.346 62.997 63.200 0.238 0.000 0.855 312 S HN 0.424 nan 8.310 nan 0.000 0.481 313 N N 0.228 118.904 118.700 -0.040 0.000 2.754 313 N HA -0.156 4.594 4.740 0.016 0.000 0.248 313 N C -1.368 173.936 175.510 -0.344 0.000 1.093 313 N CA 0.393 53.339 53.050 -0.173 0.000 0.699 313 N CB -1.067 37.291 38.487 -0.214 0.000 1.016 313 N HN 0.538 nan 8.380 nan 0.000 0.552 314 F N 0.261 120.193 119.950 -0.031 0.000 2.556 314 F HA 0.498 5.025 4.527 -0.000 0.000 0.327 314 F C 0.912 176.663 175.800 -0.081 0.000 1.059 314 F CA -1.066 56.928 58.000 -0.009 0.000 0.953 314 F CB 0.839 39.854 39.000 0.025 0.000 1.227 314 F HN 0.011 nan 8.300 nan 0.000 0.478 315 R N 1.105 121.693 120.500 0.146 0.000 2.738 315 R HA 0.408 4.758 4.340 0.016 0.000 0.268 315 R C -1.226 174.973 176.300 -0.169 0.000 1.062 315 R CA -0.474 55.584 56.100 -0.070 0.000 1.158 315 R CB 0.176 30.389 30.300 -0.145 0.000 1.046 315 R HN 0.525 nan 8.270 nan 0.000 0.493 316 K N 1.177 121.397 120.400 -0.299 0.000 2.211 316 K HA 0.435 4.765 4.320 0.016 0.000 0.237 316 K C -2.372 173.973 176.600 -0.424 0.000 1.002 316 K CA -2.221 53.807 56.287 -0.431 0.000 0.885 316 K CB 1.005 33.166 32.500 -0.565 0.000 1.136 316 K HN 0.449 nan 8.250 nan 0.000 0.448 317 P HA 0.016 nan 4.420 nan 0.000 0.265 317 P C -0.184 176.947 177.300 -0.281 0.000 1.193 317 P CA 0.357 63.280 63.100 -0.295 0.000 0.765 317 P CB 0.703 32.414 31.700 0.018 0.000 0.823 318 S N 1.046 116.515 115.700 -0.384 0.000 2.387 318 S HA -0.029 4.451 4.470 0.016 0.000 0.226 318 S C 0.837 175.426 174.600 -0.017 0.000 1.026 318 S CA 1.135 59.169 58.200 -0.276 0.000 0.972 318 S CB -0.341 62.526 63.200 -0.555 0.000 0.814 318 S HN 0.578 nan 8.310 nan 0.000 0.477 319 N N -0.719 117.928 118.700 -0.088 0.000 3.127 319 N HA 0.365 5.115 4.740 0.016 0.000 0.239 319 N C -2.180 173.153 175.510 -0.294 0.000 1.407 319 N CA -0.417 52.606 53.050 -0.045 0.000 0.891 319 N CB 1.013 39.456 38.487 -0.073 0.000 1.447 319 N HN 0.001 nan 8.380 nan 0.000 0.507 320 L N 1.765 122.831 121.223 -0.262 0.000 2.341 320 L HA 0.561 4.911 4.340 0.016 0.000 0.278 320 L C -0.705 175.958 176.870 -0.344 0.000 1.005 320 L CA -0.672 54.011 54.840 -0.262 0.000 0.818 320 L CB 1.458 43.519 42.059 0.004 0.000 1.259 320 L HN 0.445 nan 8.230 nan 0.000 0.418 321 F N 3.029 122.749 119.950 -0.384 0.000 2.325 321 F HA 0.415 4.953 4.527 0.018 0.000 0.369 321 F C -0.020 175.578 175.800 -0.337 0.000 1.095 321 F CA -1.096 56.577 58.000 -0.546 0.000 1.082 321 F CB 1.704 39.974 39.000 -1.217 0.000 1.289 321 F HN 0.107 nan 8.300 nan 0.000 0.462 322 V N 3.760 123.636 119.914 -0.063 0.000 2.427 322 V HA 0.283 4.412 4.120 0.016 0.000 0.286 322 V C 0.125 176.149 176.094 -0.117 0.000 1.034 322 V CA -0.687 61.536 62.300 -0.127 0.000 0.893 322 V CB 1.069 32.809 31.823 -0.138 0.000 0.982 322 V HN 0.667 nan 8.190 nan 0.000 0.452 323 H N 2.253 121.287 119.070 -0.060 0.000 2.710 323 H HA 0.762 5.327 4.556 0.016 0.000 0.361 323 H C 0.131 175.388 175.328 -0.118 0.000 1.175 323 H CA -0.492 55.503 56.048 -0.088 0.000 1.206 323 H CB 2.092 31.819 29.762 -0.058 0.000 1.750 323 H HN 0.673 nan 8.280 nan 0.000 0.553 324 G N -0.149 108.650 108.800 -0.000 0.000 2.510 324 G HA2 0.290 4.259 3.960 0.016 0.000 0.280 324 G HA3 0.290 4.259 3.960 0.016 0.000 0.280 324 G C -0.790 174.143 174.900 0.056 0.000 1.386 324 G CA -0.858 44.162 45.100 -0.133 0.000 1.047 324 G HN 0.598 nan 8.290 nan 0.000 0.527 325 Y N -1.794 118.547 120.300 0.069 0.000 2.295 325 Y HA 0.387 4.947 4.550 0.016 0.000 0.331 325 Y C 0.639 176.559 175.900 0.034 0.000 1.311 325 Y CA -0.912 57.229 58.100 0.068 0.000 1.430 325 Y CB 1.253 39.740 38.460 0.045 0.000 1.339 325 Y HN 0.077 nan 8.280 nan 0.000 0.552 326 V N 1.206 121.245 119.914 0.208 0.000 2.472 326 V HA 0.362 4.492 4.120 0.016 0.000 0.290 326 V C -0.048 176.110 176.094 0.108 0.000 1.037 326 V CA -0.639 61.718 62.300 0.095 0.000 0.908 326 V CB 1.494 33.344 31.823 0.046 0.000 0.985 326 V HN 0.896 nan 8.190 nan 0.000 0.454 327 T N 1.464 116.083 114.554 0.107 0.000 2.924 327 T HA 0.810 5.170 4.350 0.016 0.000 0.291 327 T C -0.889 173.869 174.700 0.097 0.000 1.045 327 T CA -0.793 61.363 62.100 0.093 0.000 1.015 327 T CB 1.935 70.860 68.868 0.095 0.000 1.103 327 T HN 0.293 nan 8.240 nan 0.000 0.496 328 V N 2.782 122.743 119.914 0.078 0.000 2.444 328 V HA 0.442 4.572 4.120 0.016 0.000 0.294 328 V C -0.182 175.952 176.094 0.067 0.000 1.022 328 V CA -0.967 61.375 62.300 0.071 0.000 0.850 328 V CB 0.982 32.840 31.823 0.058 0.000 0.992 328 V HN 1.059 nan 8.190 nan 0.000 0.426 329 N N 3.899 122.642 118.700 0.072 0.000 2.725 329 N HA -0.212 4.538 4.740 0.016 0.000 0.249 329 N C 1.167 176.718 175.510 0.068 0.000 1.103 329 N CA 1.707 54.798 53.050 0.069 0.000 0.707 329 N CB -1.153 37.368 38.487 0.057 0.000 1.043 329 N HN 1.559 nan 8.380 nan 0.000 0.553 330 G N -2.639 106.207 108.800 0.077 0.000 2.225 330 G HA2 -0.059 3.911 3.960 0.016 0.000 0.254 330 G HA3 -0.059 3.911 3.960 0.016 0.000 0.254 330 G C 0.171 175.108 174.900 0.062 0.000 0.988 330 G CA 0.860 46.002 45.100 0.070 0.000 0.625 330 G HN 1.285 nan 8.290 nan 0.000 0.527 331 A N -0.481 122.373 122.820 0.057 0.000 2.435 331 A HA 0.816 5.146 4.320 0.016 0.000 0.296 331 A C 0.268 177.878 177.584 0.044 0.000 1.147 331 A CA 0.340 52.405 52.037 0.047 0.000 0.775 331 A CB 1.058 20.080 19.000 0.036 0.000 1.340 331 A HN 0.772 nan 8.150 nan 0.000 0.427 332 K N 1.049 121.464 120.400 0.026 0.000 2.485 332 K HA 0.147 4.477 4.320 0.016 0.000 0.277 332 K C -0.047 176.567 176.600 0.022 0.000 0.990 332 K CA 0.168 56.458 56.287 0.006 0.000 0.994 332 K CB 0.065 32.545 32.500 -0.034 0.000 0.906 332 K HN 0.686 nan 8.250 nan 0.000 0.488 333 M N 2.418 122.041 119.600 0.038 0.000 2.248 333 M HA -0.088 4.402 4.480 0.016 0.000 0.343 333 M C 0.258 176.608 176.300 0.084 0.000 1.243 333 M CA 0.773 56.129 55.300 0.094 0.000 1.025 333 M CB 0.560 33.263 32.600 0.172 0.000 1.759 333 M HN 0.528 nan 8.290 nan 0.000 0.452 334 S N 2.589 118.344 115.700 0.091 0.000 2.552 334 S HA 0.305 4.785 4.470 0.016 0.000 0.314 334 S C 0.600 175.248 174.600 0.081 0.000 1.099 334 S CA -0.862 57.367 58.200 0.048 0.000 1.070 334 S CB 1.173 64.391 63.200 0.029 0.000 0.998 334 S HN 0.775 nan 8.310 nan 0.000 0.474 335 K N 2.170 122.587 120.400 0.029 0.000 2.057 335 K HA -0.092 4.238 4.320 0.016 0.000 0.207 335 K C 2.278 178.905 176.600 0.044 0.000 1.049 335 K CA 1.778 58.095 56.287 0.051 0.000 0.931 335 K CB -0.227 32.235 32.500 -0.065 0.000 0.714 335 K HN 0.794 nan 8.250 nan 0.000 0.440 336 S N 0.944 116.652 115.700 0.013 0.000 2.399 336 S HA -0.117 4.362 4.470 0.016 0.000 0.231 336 S C 1.793 176.408 174.600 0.025 0.000 1.022 336 S CA 0.797 59.005 58.200 0.013 0.000 0.983 336 S CB -0.165 63.035 63.200 0.000 0.000 0.803 336 S HN 0.249 nan 8.310 nan 0.000 0.480 337 R N 0.710 121.230 120.500 0.034 0.000 2.317 337 R HA 0.268 4.618 4.340 0.016 0.000 0.208 337 R C 1.436 177.763 176.300 0.046 0.000 0.914 337 R CA 0.398 56.519 56.100 0.036 0.000 1.060 337 R CB -0.193 30.128 30.300 0.036 0.000 1.015 337 R HN 0.594 nan 8.270 nan 0.000 0.498 338 G N 1.340 110.178 108.800 0.063 0.000 2.147 338 G HA2 -0.301 3.668 3.960 0.016 0.000 0.244 338 G HA3 -0.301 3.668 3.960 0.016 0.000 0.244 338 G C 0.724 175.670 174.900 0.077 0.000 1.005 338 G CA 0.820 45.962 45.100 0.070 0.000 0.713 338 G HN 0.454 nan 8.290 nan 0.000 0.515 339 T N -2.833 111.778 114.554 0.096 0.000 3.069 339 T HA 0.456 4.816 4.350 0.016 0.000 0.252 339 T C 0.670 175.441 174.700 0.119 0.000 1.053 339 T CA 0.161 62.315 62.100 0.089 0.000 0.964 339 T CB 0.182 69.094 68.868 0.074 0.000 1.005 339 T HN 0.802 nan 8.240 nan 0.000 0.532 340 F N 3.017 122.974 119.950 0.012 0.000 2.377 340 F HA 0.587 5.124 4.527 0.016 0.000 0.360 340 F C -0.651 175.178 175.800 0.049 0.000 1.147 340 F CA -2.557 55.442 58.000 -0.003 0.000 1.170 340 F CB -0.201 38.785 39.000 -0.022 0.000 1.339 340 F HN 0.061 nan 8.300 nan 0.000 0.552 341 I N 6.410 126.794 120.570 -0.310 0.000 2.354 341 I HA 0.268 4.447 4.170 0.016 0.000 0.292 341 I C -0.049 175.938 176.117 -0.216 0.000 0.989 341 I CA -0.804 60.400 61.300 -0.161 0.000 1.188 341 I CB 1.303 39.337 38.000 0.057 0.000 1.342 341 I HN 0.391 nan 8.210 nan 0.000 0.457 342 K N 3.819 124.149 120.400 -0.117 0.000 2.154 342 K HA 0.403 4.733 4.320 0.016 0.000 0.264 342 K C 0.973 177.636 176.600 0.105 0.000 1.008 342 K CA -0.279 55.984 56.287 -0.040 0.000 0.937 342 K CB 1.369 33.873 32.500 0.007 0.000 1.002 342 K HN 0.742 nan 8.250 nan 0.000 0.469 343 A N 1.581 124.447 122.820 0.078 0.000 1.902 343 A HA -0.201 4.128 4.320 0.016 0.000 0.217 343 A C 2.163 179.964 177.584 0.361 0.000 1.181 343 A CA 2.240 54.408 52.037 0.219 0.000 0.623 343 A CB -0.773 18.244 19.000 0.029 0.000 0.818 343 A HN 0.832 nan 8.150 nan 0.000 0.443 344 S N -0.895 114.912 115.700 0.179 0.000 2.382 344 S HA -0.156 4.323 4.470 0.016 0.000 0.228 344 S C 1.848 176.542 174.600 0.156 0.000 1.027 344 S CA 1.952 60.236 58.200 0.139 0.000 0.991 344 S CB -1.218 62.019 63.200 0.060 0.000 0.823 344 S HN 0.491 nan 8.310 nan 0.000 0.469 345 T N 1.257 115.918 114.554 0.178 0.000 2.777 345 T HA -0.085 4.275 4.350 0.016 0.000 0.266 345 T C 1.342 176.221 174.700 0.297 0.000 1.040 345 T CA 1.149 63.366 62.100 0.195 0.000 1.141 345 T CB -0.571 68.403 68.868 0.176 0.000 0.868 345 T HN 0.637 nan 8.240 nan 0.000 0.444 346 W N 2.085 123.502 121.300 0.195 0.000 2.318 346 W HA -0.132 4.538 4.660 0.017 0.000 0.313 346 W C 1.525 178.171 176.519 0.212 0.000 1.221 346 W CA 1.047 58.547 57.345 0.258 0.000 1.266 346 W CB -0.680 28.968 29.460 0.313 0.000 1.150 346 W HN 0.257 nan 8.180 nan 0.000 0.496 347 L N 0.696 122.089 121.223 0.284 0.000 2.353 347 L HA -0.214 4.135 4.340 0.016 0.000 0.220 347 L C 1.896 178.703 176.870 -0.105 0.000 1.133 347 L CA 1.311 56.179 54.840 0.046 0.000 0.798 347 L CB -0.949 41.102 42.059 -0.012 0.000 0.922 347 L HN 0.059 nan 8.230 nan 0.000 0.445 348 N N -1.506 117.110 118.700 -0.139 0.000 2.396 348 N HA -0.120 4.630 4.740 0.016 0.000 0.180 348 N C 1.548 176.689 175.510 -0.615 0.000 1.028 348 N CA 0.530 53.374 53.050 -0.343 0.000 0.893 348 N CB 0.151 38.400 38.487 -0.397 0.000 0.967 348 N HN 0.444 nan 8.380 nan 0.000 0.440 349 H N -1.621 117.206 119.070 -0.406 0.000 2.594 349 H HA 0.204 4.770 4.556 0.016 0.000 0.274 349 H C -0.051 174.658 175.328 -1.031 0.000 0.982 349 H CA 0.495 56.098 56.048 -0.742 0.000 1.228 349 H CB 0.689 29.910 29.762 -0.903 0.000 1.447 349 H HN 0.010 nan 8.280 nan 0.000 0.485 350 F N 1.297 121.017 119.950 -0.383 0.000 2.640 350 F HA 0.208 4.744 4.527 0.016 0.000 0.324 350 F C 0.052 175.789 175.800 -0.105 0.000 1.077 350 F CA -1.360 56.471 58.000 -0.282 0.000 0.965 350 F CB 1.308 40.030 39.000 -0.463 0.000 1.351 350 F HN -0.044 nan 8.300 nan 0.000 0.487 351 D N 0.541 121.113 120.400 0.287 0.000 2.423 351 D HA 0.396 5.046 4.640 0.016 0.000 0.255 351 D C 0.684 177.192 176.300 0.346 0.000 1.174 351 D CA -0.356 53.762 54.000 0.196 0.000 1.008 351 D CB 0.822 41.692 40.800 0.116 0.000 1.101 351 D HN 0.550 nan 8.370 nan 0.000 0.516 352 A N 0.111 123.008 122.820 0.129 0.000 1.929 352 A HA -0.148 4.182 4.320 0.016 0.000 0.216 352 A C 1.657 179.440 177.584 0.332 0.000 1.176 352 A CA 1.347 53.437 52.037 0.089 0.000 0.628 352 A CB -0.660 18.276 19.000 -0.105 0.000 0.816 352 A HN 0.568 nan 8.150 nan 0.000 0.444 353 D N 0.431 121.022 120.400 0.318 0.000 2.149 353 D HA -0.158 4.492 4.640 0.016 0.000 0.198 353 D C 2.483 179.040 176.300 0.427 0.000 0.990 353 D CA 1.796 56.007 54.000 0.351 0.000 0.839 353 D CB -0.306 40.717 40.800 0.373 0.000 0.948 353 D HN 0.587 nan 8.370 nan 0.000 0.460 354 S N 0.368 116.396 115.700 0.547 0.000 2.359 354 S HA -0.176 4.304 4.470 0.016 0.000 0.224 354 S C 2.032 177.035 174.600 0.671 0.000 1.035 354 S CA 0.775 59.348 58.200 0.622 0.000 1.018 354 S CB -0.669 62.985 63.200 0.756 0.000 0.876 354 S HN 0.214 nan 8.310 nan 0.000 0.448 355 L N 1.809 123.343 121.223 0.518 0.000 2.093 355 L HA 0.141 4.491 4.340 0.016 0.000 0.208 355 L C 2.664 179.527 176.870 -0.012 0.000 1.085 355 L CA 1.445 56.274 54.840 -0.017 0.000 0.755 355 L CB -0.640 41.054 42.059 -0.609 0.000 0.904 355 L HN 0.204 nan 8.230 nan 0.000 0.435 356 R N -1.807 118.808 120.500 0.193 0.000 2.083 356 R HA -0.247 4.103 4.340 0.016 0.000 0.237 356 R C 2.274 178.717 176.300 0.239 0.000 1.137 356 R CA 2.052 58.282 56.100 0.216 0.000 0.951 356 R CB -0.866 29.579 30.300 0.241 0.000 0.851 356 R HN 0.419 nan 8.270 nan 0.000 0.434 357 Y N 0.286 120.699 120.300 0.189 0.000 2.145 357 Y HA -0.316 4.243 4.550 0.016 0.000 0.286 357 Y C 2.182 178.206 175.900 0.206 0.000 1.145 357 Y CA 1.502 59.705 58.100 0.171 0.000 1.148 357 Y CB -0.638 37.901 38.460 0.132 0.000 0.981 357 Y HN 0.053 nan 8.280 nan 0.000 0.507 358 Y N -0.422 119.937 120.300 0.098 0.000 2.128 358 Y HA -0.366 4.194 4.550 0.016 0.000 0.284 358 Y C 2.353 178.304 175.900 0.083 0.000 1.154 358 Y CA 2.243 60.381 58.100 0.064 0.000 1.149 358 Y CB -0.988 37.633 38.460 0.268 0.000 0.976 358 Y HN 0.289 nan 8.280 nan 0.000 0.505 359 Y N -0.958 119.426 120.300 0.140 0.000 2.128 359 Y HA -0.316 4.244 4.550 0.016 0.000 0.284 359 Y C 2.551 178.456 175.900 0.008 0.000 1.154 359 Y CA 1.114 59.250 58.100 0.061 0.000 1.149 359 Y CB -0.472 38.029 38.460 0.068 0.000 0.976 359 Y HN 0.088 nan 8.280 nan 0.000 0.505 360 T N -0.047 114.624 114.554 0.195 0.000 2.788 360 T HA -0.209 4.151 4.350 0.016 0.000 0.268 360 T C 1.972 176.708 174.700 0.059 0.000 1.044 360 T CA 1.095 63.314 62.100 0.198 0.000 1.139 360 T CB -0.424 68.505 68.868 0.102 0.000 0.867 360 T HN 0.446 nan 8.240 nan 0.000 0.454 361 A N 1.141 123.824 122.820 -0.229 0.000 2.067 361 A HA -0.020 4.309 4.320 0.016 0.000 0.219 361 A C 2.150 179.623 177.584 -0.185 0.000 1.158 361 A CA 1.114 52.972 52.037 -0.298 0.000 0.661 361 A CB -0.209 18.448 19.000 -0.572 0.000 0.801 361 A HN 0.412 nan 8.150 nan 0.000 0.452 362 K N -1.116 119.194 120.400 -0.149 0.000 2.354 362 K HA 0.312 4.642 4.320 0.016 0.000 0.194 362 K C -0.165 176.411 176.600 -0.040 0.000 1.038 362 K CA -0.245 55.979 56.287 -0.104 0.000 1.052 362 K CB 0.190 32.620 32.500 -0.117 0.000 0.861 362 K HN 0.365 nan 8.250 nan 0.000 0.535 363 L N 1.733 122.964 121.223 0.013 0.000 2.452 363 L HA 0.048 4.398 4.340 0.016 0.000 0.267 363 L C 0.626 177.459 176.870 -0.063 0.000 1.188 363 L CA -0.025 54.801 54.840 -0.024 0.000 0.821 363 L CB 1.030 43.093 42.059 0.007 0.000 1.102 363 L HN 0.125 nan 8.230 nan 0.000 0.470 364 S N -1.097 114.514 115.700 -0.148 0.000 2.819 364 S HA 0.275 4.755 4.470 0.016 0.000 0.299 364 S C 0.348 174.807 174.600 -0.236 0.000 1.192 364 S CA -0.034 58.069 58.200 -0.161 0.000 0.847 364 S CB 1.311 64.444 63.200 -0.111 0.000 1.224 364 S HN 0.554 nan 8.310 nan 0.000 0.537 365 S N -0.508 115.066 115.700 -0.210 0.000 2.603 365 S HA 0.254 4.733 4.470 0.016 0.000 0.220 365 S C 0.611 175.101 174.600 -0.182 0.000 0.967 365 S CA -0.481 57.577 58.200 -0.236 0.000 0.920 365 S CB -0.508 62.569 63.200 -0.206 0.000 0.773 365 S HN 0.625 nan 8.310 nan 0.000 0.529 366 R N 0.772 121.184 120.500 -0.147 0.000 2.549 366 R HA 0.514 4.863 4.340 0.016 0.000 0.259 366 R C 1.074 177.304 176.300 -0.116 0.000 1.095 366 R CA -0.301 55.726 56.100 -0.121 0.000 1.148 366 R CB 0.481 30.721 30.300 -0.101 0.000 1.181 366 R HN 0.409 nan 8.270 nan 0.000 0.571 367 I N -2.020 118.482 120.570 -0.113 0.000 3.858 367 I HA 0.222 4.402 4.170 0.016 0.000 0.325 367 I C -0.724 175.321 176.117 -0.120 0.000 1.403 367 I CA -0.439 60.788 61.300 -0.122 0.000 1.169 367 I CB -0.098 37.815 38.000 -0.146 0.000 1.077 367 I HN 0.178 nan 8.210 nan 0.000 0.403 368 D N 2.641 122.985 120.400 -0.093 0.000 2.399 368 D HA 0.086 4.736 4.640 0.016 0.000 0.241 368 D C -0.031 176.236 176.300 -0.055 0.000 1.133 368 D CA 0.293 54.250 54.000 -0.073 0.000 0.890 368 D CB 0.655 41.422 40.800 -0.055 0.000 1.201 368 D HN 0.186 nan 8.370 nan 0.000 0.432 369 D N 0.399 120.779 120.400 -0.033 0.000 2.400 369 D HA 0.108 4.758 4.640 0.016 0.000 0.238 369 D C 0.160 176.473 176.300 0.021 0.000 1.157 369 D CA 0.109 54.118 54.000 0.015 0.000 0.889 369 D CB 0.655 41.497 40.800 0.069 0.000 1.199 369 D HN 0.119 nan 8.370 nan 0.000 0.436 370 I N 1.705 122.292 120.570 0.028 0.000 2.362 370 I HA 0.156 4.336 4.170 0.016 0.000 0.289 370 I C -0.020 176.153 176.117 0.093 0.000 0.994 370 I CA -0.660 60.655 61.300 0.024 0.000 1.158 370 I CB 1.219 39.175 38.000 -0.073 0.000 1.315 370 I HN 0.215 nan 8.210 nan 0.000 0.451 371 D N 5.843 126.327 120.400 0.140 0.000 2.233 371 D HA 0.343 4.992 4.640 0.016 0.000 0.240 371 D C -0.755 175.735 176.300 0.318 0.000 1.074 371 D CA -0.390 53.721 54.000 0.186 0.000 0.838 371 D CB 1.281 42.170 40.800 0.148 0.000 1.124 371 D HN 0.291 nan 8.370 nan 0.000 0.475 372 L N 5.262 126.642 121.223 0.262 0.000 2.315 372 L HA 0.357 4.707 4.340 0.016 0.000 0.278 372 L C -0.694 176.220 176.870 0.074 0.000 1.088 372 L CA -0.378 54.578 54.840 0.192 0.000 0.899 372 L CB 0.113 42.209 42.059 0.061 0.000 1.277 372 L HN 0.369 nan 8.230 nan 0.000 0.431 373 N N 4.715 123.493 118.700 0.130 0.000 2.406 373 N HA 0.098 4.848 4.740 0.016 0.000 0.251 373 N C 0.958 176.488 175.510 0.032 0.000 1.069 373 N CA -0.164 52.950 53.050 0.107 0.000 0.947 373 N CB 0.950 39.544 38.487 0.178 0.000 1.111 373 N HN 0.759 nan 8.380 nan 0.000 0.497 374 L N 2.556 123.795 121.223 0.026 0.000 2.079 374 L HA -0.145 4.205 4.340 0.016 0.000 0.210 374 L C 2.209 179.155 176.870 0.126 0.000 1.081 374 L CA 1.020 55.889 54.840 0.047 0.000 0.752 374 L CB -0.186 41.900 42.059 0.045 0.000 0.896 374 L HN 0.563 nan 8.230 nan 0.000 0.433 375 E N 0.090 120.354 120.200 0.106 0.000 2.051 375 E HA -0.263 4.096 4.350 0.016 0.000 0.192 375 E C 1.733 178.406 176.600 0.121 0.000 0.991 375 E CA 1.659 58.122 56.400 0.106 0.000 0.799 375 E CB -0.174 29.579 29.700 0.087 0.000 0.748 375 E HN 0.470 nan 8.360 nan 0.000 0.449 376 D N -0.134 120.357 120.400 0.150 0.000 2.178 376 D HA -0.160 4.490 4.640 0.016 0.000 0.201 376 D C 1.809 178.264 176.300 0.258 0.000 0.980 376 D CA 0.525 54.653 54.000 0.213 0.000 0.842 376 D CB -0.181 40.797 40.800 0.297 0.000 0.948 376 D HN 0.060 nan 8.370 nan 0.000 0.472 377 F N 0.540 120.457 119.950 -0.054 0.000 2.069 377 F HA -0.206 4.331 4.527 0.016 0.000 0.298 377 F C 2.035 177.829 175.800 -0.009 0.000 1.113 377 F CA 1.317 59.180 58.000 -0.228 0.000 1.214 377 F CB -0.666 38.043 39.000 -0.486 0.000 0.978 377 F HN -0.098 nan 8.300 nan 0.000 0.474 378 V N 0.798 120.622 119.914 -0.150 0.000 2.287 378 V HA -0.314 3.816 4.120 0.016 0.000 0.248 378 V C 2.547 178.573 176.094 -0.113 0.000 1.053 378 V CA 2.128 64.307 62.300 -0.202 0.000 1.027 378 V CB -0.855 30.972 31.823 0.006 0.000 0.646 378 V HN 0.384 nan 8.190 nan 0.000 0.447 379 Q N -0.300 119.496 119.800 -0.006 0.000 2.050 379 Q HA -0.163 4.187 4.340 0.016 0.000 0.202 379 Q C 2.434 178.457 176.000 0.037 0.000 0.980 379 Q CA 1.443 57.263 55.803 0.028 0.000 0.840 379 Q CB -0.471 28.306 28.738 0.065 0.000 0.898 379 Q HN 0.520 nan 8.270 nan 0.000 0.424 380 R N 0.077 120.632 120.500 0.091 0.000 2.075 380 R HA -0.065 4.284 4.340 0.016 0.000 0.232 380 R C 2.366 178.723 176.300 0.095 0.000 1.126 380 R CA 0.968 57.161 56.100 0.156 0.000 0.963 380 R CB -0.432 30.058 30.300 0.318 0.000 0.858 380 R HN 0.128 nan 8.270 nan 0.000 0.435 381 V N 1.986 121.880 119.914 -0.032 0.000 2.295 381 V HA -0.255 3.875 4.120 0.016 0.000 0.246 381 V C 1.937 177.952 176.094 -0.132 0.000 1.049 381 V CA 1.780 63.998 62.300 -0.136 0.000 1.024 381 V CB -0.550 31.084 31.823 -0.317 0.000 0.648 381 V HN 0.317 nan 8.190 nan 0.000 0.447 382 N N 0.522 119.172 118.700 -0.083 0.000 2.120 382 N HA -0.110 4.639 4.740 0.016 0.000 0.188 382 N C 1.859 177.350 175.510 -0.031 0.000 1.024 382 N CA 1.723 54.752 53.050 -0.034 0.000 0.852 382 N CB -0.534 37.947 38.487 -0.011 0.000 1.003 382 N HN 0.495 nan 8.380 nan 0.000 0.424 383 A N 1.007 123.817 122.820 -0.016 0.000 1.873 383 A HA -0.109 4.220 4.320 0.016 0.000 0.215 383 A C 1.750 179.326 177.584 -0.015 0.000 1.186 383 A CA 1.595 53.633 52.037 0.001 0.000 0.616 383 A CB -0.294 18.723 19.000 0.029 0.000 0.823 383 A HN 0.130 nan 8.150 nan 0.000 0.442 384 D N -0.321 120.055 120.400 -0.041 0.000 2.202 384 D HA 0.041 4.691 4.640 0.016 0.000 0.214 384 D C 1.979 178.146 176.300 -0.221 0.000 0.967 384 D CA 0.933 54.880 54.000 -0.089 0.000 0.871 384 D CB -0.309 40.467 40.800 -0.039 0.000 1.020 384 D HN 0.446 nan 8.370 nan 0.000 0.474 385 I N 0.508 120.848 120.570 -0.383 0.000 2.162 385 I HA -0.176 4.004 4.170 0.016 0.000 0.238 385 I C 2.377 178.341 176.117 -0.255 0.000 1.076 385 I CA 0.636 61.661 61.300 -0.458 0.000 1.353 385 I CB -0.187 37.342 38.000 -0.786 0.000 1.063 385 I HN -0.134 nan 8.210 nan 0.000 0.408 386 V N 1.124 120.934 119.914 -0.173 0.000 2.270 386 V HA -0.239 3.891 4.120 0.016 0.000 0.245 386 V C 1.775 177.864 176.094 -0.008 0.000 1.043 386 V CA 2.243 64.525 62.300 -0.030 0.000 1.014 386 V CB -0.877 30.969 31.823 0.039 0.000 0.645 386 V HN 0.408 nan 8.190 nan 0.000 0.447 387 N N -0.897 117.795 118.700 -0.014 0.000 2.446 387 N HA 0.005 4.754 4.740 0.016 0.000 0.179 387 N C 1.624 177.149 175.510 0.025 0.000 1.054 387 N CA 0.547 53.602 53.050 0.008 0.000 0.905 387 N CB 0.133 38.624 38.487 0.008 0.000 0.973 387 N HN 0.478 nan 8.380 nan 0.000 0.448 388 K N -0.732 119.680 120.400 0.020 0.000 2.273 388 K HA 0.208 4.538 4.320 0.016 0.000 0.206 388 K C 1.427 178.082 176.600 0.093 0.000 1.072 388 K CA 0.340 56.661 56.287 0.056 0.000 0.953 388 K CB 0.226 32.755 32.500 0.047 0.000 1.043 388 K HN -0.107 nan 8.250 nan 0.000 0.477 389 V N 1.234 121.190 119.914 0.069 0.000 2.283 389 V HA -0.142 3.987 4.120 0.016 0.000 0.239 389 V C 2.216 178.459 176.094 0.247 0.000 1.035 389 V CA 1.213 63.605 62.300 0.155 0.000 1.018 389 V CB -0.150 31.715 31.823 0.070 0.000 0.658 389 V HN 0.010 nan 8.190 nan 0.000 0.459 390 V N 1.213 121.208 119.914 0.136 0.000 2.490 390 V HA -0.285 3.845 4.120 0.016 0.000 0.250 390 V C 2.328 178.414 176.094 -0.013 0.000 1.061 390 V CA 2.265 64.616 62.300 0.084 0.000 1.064 390 V CB -1.101 30.755 31.823 0.054 0.000 0.670 390 V HN 0.686 nan 8.190 nan 0.000 0.461 391 N N 0.102 118.821 118.700 0.031 0.000 2.094 391 N HA -0.216 4.534 4.740 0.016 0.000 0.191 391 N C 1.897 177.422 175.510 0.026 0.000 1.023 391 N CA 1.348 54.414 53.050 0.027 0.000 0.857 391 N CB -0.068 38.446 38.487 0.046 0.000 1.013 391 N HN 0.341 nan 8.380 nan 0.000 0.426 392 L N 1.190 122.452 121.223 0.065 0.000 2.127 392 L HA -0.113 4.236 4.340 0.016 0.000 0.211 392 L C 2.331 179.173 176.870 -0.047 0.000 1.089 392 L CA 1.726 56.622 54.840 0.094 0.000 0.757 392 L CB -0.756 41.445 42.059 0.236 0.000 0.899 392 L HN 0.222 nan 8.230 nan 0.000 0.434 393 A N -1.711 120.897 122.820 -0.354 0.000 1.887 393 A HA -0.091 4.239 4.320 0.016 0.000 0.212 393 A C 2.400 179.890 177.584 -0.156 0.000 1.198 393 A CA 1.225 52.933 52.037 -0.549 0.000 0.628 393 A CB -0.855 17.256 19.000 -1.481 0.000 0.847 393 A HN 0.506 nan 8.150 nan 0.000 0.449 394 S N 1.121 116.782 115.700 -0.064 0.000 2.399 394 S HA -0.235 4.244 4.470 0.016 0.000 0.231 394 S C 1.932 176.516 174.600 -0.028 0.000 1.022 394 S CA 1.339 59.565 58.200 0.042 0.000 0.983 394 S CB -0.558 62.669 63.200 0.044 0.000 0.803 394 S HN 0.751 nan 8.310 nan 0.000 0.480 395 R N 0.985 121.493 120.500 0.013 0.000 2.240 395 R HA 0.217 4.566 4.340 0.016 0.000 0.203 395 R C 1.205 177.583 176.300 0.129 0.000 1.011 395 R CA 0.963 57.098 56.100 0.058 0.000 1.007 395 R CB -0.354 30.013 30.300 0.110 0.000 0.911 395 R HN 0.348 nan 8.270 nan 0.000 0.468 396 N N 0.752 119.530 118.700 0.130 0.000 2.460 396 N HA 0.113 4.863 4.740 0.016 0.000 0.193 396 N C 1.560 177.195 175.510 0.208 0.000 1.080 396 N CA 0.813 54.002 53.050 0.231 0.000 0.869 396 N CB 0.437 39.057 38.487 0.222 0.000 1.201 396 N HN 0.236 nan 8.380 nan 0.000 0.457 397 A N 1.236 124.131 122.820 0.125 0.000 1.940 397 A HA -0.041 4.289 4.320 0.016 0.000 0.219 397 A C 2.274 179.870 177.584 0.021 0.000 1.176 397 A CA 2.098 54.219 52.037 0.141 0.000 0.631 397 A CB -1.222 17.800 19.000 0.036 0.000 0.814 397 A HN 0.315 nan 8.150 nan 0.000 0.446 398 G N -0.941 107.767 108.800 -0.154 0.000 2.491 398 G HA2 -0.238 3.732 3.960 0.016 0.000 0.218 398 G HA3 -0.238 3.732 3.960 0.016 0.000 0.218 398 G C 1.436 176.261 174.900 -0.125 0.000 1.180 398 G CA 1.170 46.120 45.100 -0.249 0.000 0.774 398 G HN 0.505 nan 8.290 nan 0.000 0.562 399 F N 0.470 120.471 119.950 0.086 0.000 2.134 399 F HA -0.045 4.492 4.527 0.016 0.000 0.299 399 F C 2.678 178.638 175.800 0.266 0.000 1.097 399 F CA 0.265 58.355 58.000 0.151 0.000 1.264 399 F CB -0.097 39.027 39.000 0.207 0.000 1.001 399 F HN 0.026 nan 8.300 nan 0.000 0.479 400 I N 0.381 121.230 120.570 0.464 0.000 2.179 400 I HA -0.283 3.897 4.170 0.016 0.000 0.242 400 I C 2.039 178.347 176.117 0.319 0.000 1.088 400 I CA 1.439 63.011 61.300 0.454 0.000 1.357 400 I CB -1.320 36.869 38.000 0.314 0.000 1.051 400 I HN 0.213 nan 8.210 nan 0.000 0.409 401 N N 1.098 119.916 118.700 0.197 0.000 2.142 401 N HA -0.149 4.601 4.740 0.016 0.000 0.186 401 N C 1.794 177.338 175.510 0.057 0.000 1.023 401 N CA 1.184 54.302 53.050 0.113 0.000 0.852 401 N CB -0.125 38.397 38.487 0.058 0.000 0.998 401 N HN 0.455 nan 8.380 nan 0.000 0.424 402 K N 0.353 120.770 120.400 0.028 0.000 2.137 402 K HA 0.135 4.465 4.320 0.016 0.000 0.202 402 K C 1.795 178.347 176.600 -0.081 0.000 1.052 402 K CA 0.505 56.778 56.287 -0.024 0.000 0.961 402 K CB 0.289 32.764 32.500 -0.041 0.000 0.741 402 K HN 0.053 nan 8.250 nan 0.000 0.452 403 R N -0.409 120.003 120.500 -0.147 0.000 2.237 403 R HA 0.110 4.459 4.340 0.016 0.000 0.195 403 R C 0.661 176.431 176.300 -0.883 0.000 0.956 403 R CA 0.635 56.404 56.100 -0.551 0.000 1.029 403 R CB 0.404 30.228 30.300 -0.792 0.000 0.972 403 R HN 0.150 nan 8.270 nan 0.000 0.493 404 F N 0.841 120.830 119.950 0.065 0.000 2.814 404 F HA 0.271 4.808 4.527 0.016 0.000 0.326 404 F C -0.180 175.643 175.800 0.038 0.000 1.159 404 F CA -0.766 57.262 58.000 0.048 0.000 1.234 404 F CB 0.373 39.405 39.000 0.053 0.000 1.016 404 F HN -0.139 nan 8.300 nan 0.000 0.510 405 D N 0.532 120.996 120.400 0.107 0.000 2.882 405 D HA -0.225 4.425 4.640 0.016 0.000 0.229 405 D C 1.621 177.979 176.300 0.097 0.000 1.167 405 D CA 1.377 55.425 54.000 0.079 0.000 0.759 405 D CB -1.256 39.580 40.800 0.060 0.000 1.088 405 D HN 0.730 nan 8.370 nan 0.000 0.425 406 G N -1.566 107.319 108.800 0.141 0.000 2.162 406 G HA2 -0.326 3.643 3.960 0.016 0.000 0.260 406 G HA3 -0.326 3.643 3.960 0.016 0.000 0.260 406 G C 0.353 175.320 174.900 0.111 0.000 0.976 406 G CA 0.356 45.536 45.100 0.134 0.000 0.655 406 G HN 0.570 nan 8.290 nan 0.000 0.533 407 V N 1.895 121.885 119.914 0.127 0.000 2.407 407 V HA 0.550 4.680 4.120 0.016 0.000 0.278 407 V C 1.090 177.222 176.094 0.062 0.000 1.037 407 V CA -0.715 61.632 62.300 0.079 0.000 0.900 407 V CB 1.507 33.371 31.823 0.069 0.000 0.983 407 V HN 0.328 nan 8.190 nan 0.000 0.459 408 L N 3.765 125.013 121.223 0.042 0.000 2.436 408 L HA 0.540 4.890 4.340 0.016 0.000 0.265 408 L C 1.078 177.920 176.870 -0.046 0.000 1.168 408 L CA -0.219 54.622 54.840 0.001 0.000 0.815 408 L CB 0.614 42.687 42.059 0.025 0.000 1.109 408 L HN 0.777 nan 8.230 nan 0.000 0.462 409 A N 1.151 123.911 122.820 -0.101 0.000 2.536 409 A HA 0.089 4.419 4.320 0.016 0.000 0.234 409 A C 1.220 178.757 177.584 -0.079 0.000 1.076 409 A CA 0.402 52.372 52.037 -0.113 0.000 0.769 409 A CB 0.140 19.057 19.000 -0.137 0.000 1.020 409 A HN 0.907 nan 8.150 nan 0.000 0.508 410 S N -0.210 115.448 115.700 -0.070 0.000 2.522 410 S HA 0.132 4.612 4.470 0.016 0.000 0.227 410 S C 0.253 174.809 174.600 -0.072 0.000 0.986 410 S CA 0.984 59.150 58.200 -0.057 0.000 0.929 410 S CB -0.186 62.989 63.200 -0.041 0.000 0.769 410 S HN 0.711 nan 8.310 nan 0.000 0.529 411 E N -0.097 120.051 120.200 -0.087 0.000 2.408 411 E HA 0.581 4.941 4.350 0.016 0.000 0.275 411 E C -1.321 175.205 176.600 -0.123 0.000 0.935 411 E CA -0.670 55.671 56.400 -0.099 0.000 0.775 411 E CB 1.395 31.049 29.700 -0.076 0.000 1.277 411 E HN 0.124 nan 8.360 nan 0.000 0.455 412 L N 1.850 122.980 121.223 -0.154 0.000 2.410 412 L HA 0.240 4.590 4.340 0.016 0.000 0.273 412 L C 1.204 178.004 176.870 -0.116 0.000 1.152 412 L CA -0.065 54.666 54.840 -0.182 0.000 0.855 412 L CB 0.737 42.648 42.059 -0.247 0.000 1.129 412 L HN 0.828 nan 8.230 nan 0.000 0.463 413 A N 2.282 125.044 122.820 -0.097 0.000 1.930 413 A HA -0.117 4.213 4.320 0.016 0.000 0.217 413 A C 0.891 178.455 177.584 -0.033 0.000 1.175 413 A CA 1.282 53.296 52.037 -0.038 0.000 0.627 413 A CB -0.101 18.918 19.000 0.032 0.000 0.815 413 A HN 0.759 nan 8.150 nan 0.000 0.443 414 D N -2.112 118.231 120.400 -0.094 0.000 2.405 414 D HA 0.344 4.994 4.640 0.016 0.000 0.264 414 D C -2.294 173.965 176.300 -0.068 0.000 1.240 414 D CA -1.796 52.155 54.000 -0.081 0.000 0.893 414 D CB 1.052 41.765 40.800 -0.146 0.000 1.198 414 D HN -0.033 nan 8.370 nan 0.000 0.514 415 P HA -0.154 nan 4.420 nan 0.000 0.216 415 P C 1.408 178.741 177.300 0.056 0.000 1.150 415 P CA 1.010 64.114 63.100 0.006 0.000 0.837 415 P CB 0.470 32.164 31.700 -0.009 0.000 0.786 416 Q N -0.889 118.931 119.800 0.033 0.000 2.084 416 Q HA -0.173 4.177 4.340 0.016 0.000 0.202 416 Q C 1.992 178.029 176.000 0.061 0.000 0.978 416 Q CA 1.121 56.951 55.803 0.044 0.000 0.844 416 Q CB -0.647 28.112 28.738 0.035 0.000 0.898 416 Q HN 0.104 nan 8.270 nan 0.000 0.426 417 L N -0.264 120.982 121.223 0.039 0.000 2.093 417 L HA -0.168 4.181 4.340 0.016 0.000 0.208 417 L C 2.014 178.940 176.870 0.093 0.000 1.085 417 L CA 1.728 56.603 54.840 0.057 0.000 0.755 417 L CB -0.744 41.274 42.059 -0.068 0.000 0.904 417 L HN 0.297 nan 8.230 nan 0.000 0.435 418 Y N 0.415 120.655 120.300 -0.100 0.000 2.224 418 Y HA -0.269 4.291 4.550 0.016 0.000 0.289 418 Y C 2.670 178.594 175.900 0.039 0.000 1.146 418 Y CA 2.239 60.275 58.100 -0.107 0.000 1.182 418 Y CB -0.115 38.257 38.460 -0.147 0.000 0.983 418 Y HN 0.242 nan 8.280 nan 0.000 0.524 419 K N -0.975 119.480 120.400 0.091 0.000 2.148 419 K HA -0.142 4.188 4.320 0.016 0.000 0.204 419 K C 1.892 178.507 176.600 0.025 0.000 1.050 419 K CA 1.705 58.016 56.287 0.040 0.000 0.942 419 K CB -0.166 32.371 32.500 0.062 0.000 0.724 419 K HN 0.251 nan 8.250 nan 0.000 0.446 420 T N 0.613 115.216 114.554 0.081 0.000 2.788 420 T HA -0.118 4.242 4.350 0.016 0.000 0.268 420 T C 1.346 176.066 174.700 0.033 0.000 1.044 420 T CA 1.312 63.451 62.100 0.065 0.000 1.139 420 T CB -0.243 68.690 68.868 0.108 0.000 0.867 420 T HN 0.134 nan 8.240 nan 0.000 0.454 421 F N 1.808 121.662 119.950 -0.160 0.000 2.113 421 F HA -0.066 4.471 4.527 0.016 0.000 0.297 421 F C 2.956 178.665 175.800 -0.150 0.000 1.103 421 F CA 1.387 59.287 58.000 -0.168 0.000 1.248 421 F CB -1.239 37.584 39.000 -0.295 0.000 0.999 421 F HN 0.221 nan 8.300 nan 0.000 0.475 422 T N -3.167 111.326 114.554 -0.101 0.000 2.904 422 T HA -0.134 4.226 4.350 0.016 0.000 0.267 422 T C 1.539 176.229 174.700 -0.017 0.000 1.059 422 T CA 1.361 63.400 62.100 -0.101 0.000 1.137 422 T CB -0.473 68.287 68.868 -0.180 0.000 0.879 422 T HN 0.034 nan 8.240 nan 0.000 0.467 423 D N 2.013 122.399 120.400 -0.023 0.000 2.263 423 D HA 0.091 4.741 4.640 0.016 0.000 0.208 423 D C 2.138 178.413 176.300 -0.041 0.000 0.971 423 D CA 1.083 55.072 54.000 -0.019 0.000 0.867 423 D CB -0.435 40.353 40.800 -0.020 0.000 0.929 423 D HN 0.619 nan 8.370 nan 0.000 0.492 424 A N 0.247 123.022 122.820 -0.075 0.000 2.208 424 A HA 0.239 4.569 4.320 0.016 0.000 0.209 424 A C 2.188 179.633 177.584 -0.232 0.000 1.161 424 A CA 1.058 52.995 52.037 -0.167 0.000 0.782 424 A CB -0.206 18.645 19.000 -0.249 0.000 0.816 424 A HN 0.171 nan 8.150 nan 0.000 0.477 425 A N 0.314 123.073 122.820 -0.101 0.000 1.940 425 A HA -0.225 4.105 4.320 0.016 0.000 0.219 425 A C 1.968 179.657 177.584 0.176 0.000 1.176 425 A CA 1.825 53.846 52.037 -0.025 0.000 0.631 425 A CB -0.465 18.593 19.000 0.098 0.000 0.814 425 A HN 0.669 nan 8.150 nan 0.000 0.446 426 E N -0.532 119.735 120.200 0.111 0.000 2.031 426 E HA -0.157 4.203 4.350 0.016 0.000 0.193 426 E C 1.946 178.562 176.600 0.027 0.000 0.994 426 E CA 1.526 57.992 56.400 0.111 0.000 0.800 426 E CB -0.226 29.511 29.700 0.062 0.000 0.752 426 E HN 0.315 nan 8.360 nan 0.000 0.447 427 V N 0.834 120.713 119.914 -0.059 0.000 2.358 427 V HA -0.214 3.916 4.120 0.016 0.000 0.246 427 V C 2.161 178.136 176.094 -0.199 0.000 1.047 427 V CA 1.653 63.881 62.300 -0.119 0.000 1.035 427 V CB -0.268 31.468 31.823 -0.144 0.000 0.658 427 V HN 0.333 nan 8.190 nan 0.000 0.452 428 I N 0.541 120.948 120.570 -0.271 0.000 2.252 428 I HA -0.111 4.068 4.170 0.016 0.000 0.245 428 I C 2.604 178.499 176.117 -0.371 0.000 1.102 428 I CA 1.566 62.599 61.300 -0.445 0.000 1.385 428 I CB -1.058 36.555 38.000 -0.644 0.000 1.064 428 I HN 0.438 nan 8.210 nan 0.000 0.414 429 G N 0.484 109.298 108.800 0.023 0.000 2.422 429 G HA2 -0.309 3.661 3.960 0.016 0.000 0.218 429 G HA3 -0.309 3.661 3.960 0.016 0.000 0.218 429 G C 1.523 176.318 174.900 -0.175 0.000 1.146 429 G CA 0.952 46.037 45.100 -0.024 0.000 0.769 429 G HN 0.353 nan 8.290 nan 0.000 0.547 430 E N 1.170 121.320 120.200 -0.082 0.000 2.150 430 E HA 0.078 4.437 4.350 0.016 0.000 0.193 430 E C 2.540 179.074 176.600 -0.109 0.000 0.985 430 E CA 1.386 57.750 56.400 -0.060 0.000 0.814 430 E CB -0.509 29.167 29.700 -0.040 0.000 0.752 430 E HN 0.284 nan 8.360 nan 0.000 0.466 431 A N -0.133 122.555 122.820 -0.220 0.000 1.898 431 A HA -0.090 4.240 4.320 0.016 0.000 0.216 431 A C 2.180 179.700 177.584 -0.106 0.000 1.181 431 A CA 1.244 53.140 52.037 -0.234 0.000 0.620 431 A CB -1.187 17.563 19.000 -0.417 0.000 0.819 431 A HN 0.523 nan 8.150 nan 0.000 0.442 432 W N -0.383 120.756 121.300 -0.267 0.000 2.355 432 W HA -0.125 4.545 4.660 0.017 0.000 0.309 432 W C 2.348 178.800 176.519 -0.112 0.000 1.206 432 W CA 0.956 58.096 57.345 -0.340 0.000 1.284 432 W CB -0.081 28.692 29.460 -1.145 0.000 1.145 432 W HN 0.464 nan 8.180 nan 0.000 0.502 433 E N 0.958 121.146 120.200 -0.020 0.000 2.058 433 E HA -0.234 4.126 4.350 0.016 0.000 0.194 433 E C 2.077 178.870 176.600 0.321 0.000 0.997 433 E CA 2.339 58.863 56.400 0.206 0.000 0.801 433 E CB -0.468 29.326 29.700 0.157 0.000 0.746 433 E HN 0.082 nan 8.360 nan 0.000 0.450 434 S N -0.585 115.191 115.700 0.126 0.000 2.603 434 S HA 0.065 4.545 4.470 0.016 0.000 0.220 434 S C 0.593 175.133 174.600 -0.099 0.000 0.967 434 S CA 0.391 58.593 58.200 0.003 0.000 0.920 434 S CB -0.270 62.910 63.200 -0.034 0.000 0.773 434 S HN 0.389 nan 8.310 nan 0.000 0.529 435 R N 0.079 120.595 120.500 0.028 0.000 3.936 435 R HA -0.088 4.262 4.340 0.016 0.000 0.366 435 R C -1.145 175.000 176.300 -0.258 0.000 1.158 435 R CA 1.043 56.996 56.100 -0.245 0.000 0.969 435 R CB -1.926 27.991 30.300 -0.638 0.000 1.504 435 R HN 0.431 nan 8.270 nan 0.000 0.538 436 E N 0.885 121.078 120.200 -0.011 0.000 2.110 436 E HA 0.070 4.430 4.350 0.016 0.000 0.300 436 E C 0.757 177.434 176.600 0.127 0.000 1.278 436 E CA 0.007 56.389 56.400 -0.029 0.000 1.365 436 E CB -0.396 29.258 29.700 -0.076 0.000 1.283 436 E HN 0.365 nan 8.360 nan 0.000 0.490 437 F N 0.166 120.111 119.950 -0.008 0.000 2.126 437 F HA -0.178 4.359 4.527 0.016 0.000 0.299 437 F C 2.381 178.131 175.800 -0.084 0.000 1.096 437 F CA 0.624 58.670 58.000 0.076 0.000 1.255 437 F CB -0.020 39.115 39.000 0.226 0.000 0.997 437 F HN 0.402 nan 8.300 nan 0.000 0.479 438 G N 0.180 109.044 108.800 0.107 0.000 2.442 438 G HA2 -0.300 3.670 3.960 0.016 0.000 0.219 438 G HA3 -0.300 3.670 3.960 0.016 0.000 0.219 438 G C 1.551 176.398 174.900 -0.089 0.000 1.141 438 G CA 0.865 45.954 45.100 -0.018 0.000 0.763 438 G HN 0.261 nan 8.290 nan 0.000 0.554 439 K N 0.525 120.857 120.400 -0.114 0.000 2.057 439 K HA 0.096 4.426 4.320 0.016 0.000 0.206 439 K C 2.802 179.240 176.600 -0.269 0.000 1.050 439 K CA 1.160 57.347 56.287 -0.166 0.000 0.935 439 K CB -0.304 32.101 32.500 -0.158 0.000 0.715 439 K HN 0.191 nan 8.250 nan 0.000 0.439 440 A N 0.766 123.328 122.820 -0.429 0.000 1.877 440 A HA -0.115 4.215 4.320 0.016 0.000 0.216 440 A C 2.233 179.528 177.584 -0.482 0.000 1.186 440 A CA 1.692 53.282 52.037 -0.745 0.000 0.620 440 A CB -0.687 17.256 19.000 -1.762 0.000 0.822 440 A HN 0.179 nan 8.150 nan 0.000 0.443 441 V N -0.075 119.665 119.914 -0.291 0.000 2.343 441 V HA -0.259 3.871 4.120 0.016 0.000 0.247 441 V C 2.637 178.696 176.094 -0.058 0.000 1.051 441 V CA 2.192 64.450 62.300 -0.071 0.000 1.036 441 V CB -0.813 30.993 31.823 -0.028 0.000 0.654 441 V HN 0.510 nan 8.190 nan 0.000 0.451 442 R N -0.231 120.210 120.500 -0.099 0.000 2.081 442 R HA -0.210 4.140 4.340 0.016 0.000 0.235 442 R C 2.389 178.630 176.300 -0.098 0.000 1.131 442 R CA 1.734 57.788 56.100 -0.077 0.000 0.960 442 R CB -0.266 29.983 30.300 -0.085 0.000 0.856 442 R HN 0.489 nan 8.270 nan 0.000 0.436 443 E N 1.090 121.195 120.200 -0.159 0.000 2.072 443 E HA -0.122 4.237 4.350 0.016 0.000 0.191 443 E C 1.746 178.244 176.600 -0.170 0.000 0.985 443 E CA 1.216 57.504 56.400 -0.187 0.000 0.801 443 E CB -0.138 29.405 29.700 -0.262 0.000 0.750 443 E HN 0.277 nan 8.360 nan 0.000 0.452 444 I N -0.107 120.381 120.570 -0.136 0.000 2.226 444 I HA -0.242 3.938 4.170 0.016 0.000 0.245 444 I C 2.110 178.231 176.117 0.006 0.000 1.100 444 I CA 0.859 62.138 61.300 -0.034 0.000 1.374 444 I CB -0.270 37.770 38.000 0.067 0.000 1.057 444 I HN 0.201 nan 8.210 nan 0.000 0.413 445 M N 0.253 119.866 119.600 0.021 0.000 2.296 445 M HA -0.072 4.418 4.480 0.016 0.000 0.265 445 M C 2.518 178.824 176.300 0.011 0.000 1.064 445 M CA 1.392 56.718 55.300 0.044 0.000 1.109 445 M CB -1.309 31.333 32.600 0.069 0.000 1.396 445 M HN 0.279 nan 8.290 nan 0.000 0.430 446 A N 0.228 123.026 122.820 -0.036 0.000 1.930 446 A HA -0.089 4.241 4.320 0.016 0.000 0.217 446 A C 2.291 179.827 177.584 -0.080 0.000 1.175 446 A CA 1.124 53.129 52.037 -0.053 0.000 0.627 446 A CB -0.748 18.201 19.000 -0.085 0.000 0.815 446 A HN 0.454 nan 8.150 nan 0.000 0.443 447 L N -0.888 120.240 121.223 -0.158 0.000 2.093 447 L HA -0.146 4.204 4.340 0.016 0.000 0.208 447 L C 3.086 179.956 176.870 0.001 0.000 1.085 447 L CA 0.905 55.545 54.840 -0.333 0.000 0.755 447 L CB -0.518 41.169 42.059 -0.620 0.000 0.904 447 L HN 0.432 nan 8.230 nan 0.000 0.435 448 A N -0.083 122.789 122.820 0.086 0.000 1.940 448 A HA -0.239 4.090 4.320 0.016 0.000 0.219 448 A C 1.920 179.606 177.584 0.171 0.000 1.176 448 A CA 1.985 54.130 52.037 0.181 0.000 0.631 448 A CB -0.479 18.599 19.000 0.131 0.000 0.814 448 A HN 0.359 nan 8.150 nan 0.000 0.446 449 D N -0.480 119.987 120.400 0.111 0.000 2.117 449 D HA -0.123 4.527 4.640 0.016 0.000 0.197 449 D C 1.848 178.236 176.300 0.145 0.000 0.987 449 D CA 1.257 55.321 54.000 0.107 0.000 0.829 449 D CB -0.400 40.440 40.800 0.066 0.000 0.961 449 D HN 0.352 nan 8.370 nan 0.000 0.460 450 L N 1.046 122.362 121.223 0.155 0.000 2.046 450 L HA -0.084 4.266 4.340 0.016 0.000 0.208 450 L C 2.144 179.210 176.870 0.328 0.000 1.077 450 L CA 1.665 56.632 54.840 0.213 0.000 0.747 450 L CB -0.731 41.436 42.059 0.180 0.000 0.896 450 L HN -0.043 nan 8.230 nan 0.000 0.432 451 A N -0.574 122.500 122.820 0.424 0.000 1.902 451 A HA -0.208 4.122 4.320 0.016 0.000 0.217 451 A C 2.116 179.885 177.584 0.309 0.000 1.181 451 A CA 1.860 54.118 52.037 0.368 0.000 0.623 451 A CB -0.740 18.475 19.000 0.360 0.000 0.818 451 A HN 0.619 nan 8.150 nan 0.000 0.443 452 N N -0.780 118.069 118.700 0.248 0.000 2.331 452 N HA -0.117 4.633 4.740 0.016 0.000 0.180 452 N C 1.885 177.508 175.510 0.189 0.000 1.019 452 N CA 1.064 54.236 53.050 0.203 0.000 0.881 452 N CB -0.294 38.287 38.487 0.157 0.000 0.972 452 N HN 0.608 nan 8.380 nan 0.000 0.435 453 R N 0.145 120.759 120.500 0.191 0.000 2.075 453 R HA -0.163 4.187 4.340 0.016 0.000 0.232 453 R C 2.223 178.619 176.300 0.160 0.000 1.126 453 R CA 1.000 57.196 56.100 0.159 0.000 0.963 453 R CB -0.389 30.000 30.300 0.149 0.000 0.858 453 R HN 0.210 nan 8.270 nan 0.000 0.435 454 Y N 0.909 121.272 120.300 0.105 0.000 2.097 454 Y HA -0.242 4.318 4.550 0.016 0.000 0.282 454 Y C 1.925 177.867 175.900 0.070 0.000 1.152 454 Y CA 1.918 60.064 58.100 0.078 0.000 1.136 454 Y CB -0.507 37.995 38.460 0.069 0.000 0.975 454 Y HN -0.135 nan 8.280 nan 0.000 0.498 455 V N 0.841 120.735 119.914 -0.033 0.000 2.343 455 V HA -0.292 3.838 4.120 0.016 0.000 0.247 455 V C 2.070 178.144 176.094 -0.034 0.000 1.051 455 V CA 2.178 64.421 62.300 -0.096 0.000 1.036 455 V CB -0.748 31.168 31.823 0.156 0.000 0.654 455 V HN 0.400 nan 8.190 nan 0.000 0.451 456 D N 0.008 120.472 120.400 0.107 0.000 2.117 456 D HA -0.163 4.486 4.640 0.016 0.000 0.197 456 D C 2.236 178.555 176.300 0.032 0.000 0.987 456 D CA 1.297 55.434 54.000 0.229 0.000 0.829 456 D CB -0.186 40.747 40.800 0.222 0.000 0.961 456 D HN 0.564 nan 8.370 nan 0.000 0.460 457 E N 0.089 120.250 120.200 -0.064 0.000 2.153 457 E HA -0.139 4.221 4.350 0.016 0.000 0.194 457 E C 1.951 178.409 176.600 -0.237 0.000 0.988 457 E CA 0.658 56.988 56.400 -0.117 0.000 0.811 457 E CB 0.099 29.749 29.700 -0.084 0.000 0.746 457 E HN 0.222 nan 8.360 nan 0.000 0.466 458 Q N -0.551 119.024 119.800 -0.375 0.000 2.389 458 Q HA 0.110 4.460 4.340 0.016 0.000 0.204 458 Q C 0.562 176.286 176.000 -0.460 0.000 0.944 458 Q CA 0.654 56.212 55.803 -0.408 0.000 0.908 458 Q CB 0.437 28.858 28.738 -0.529 0.000 1.002 458 Q HN 0.246 nan 8.270 nan 0.000 0.493 459 A N 2.376 124.825 122.820 -0.619 0.000 2.362 459 A HA -0.149 4.180 4.320 0.016 0.000 0.290 459 A C -1.243 175.736 177.584 -1.008 0.000 1.441 459 A CA 0.563 51.822 52.037 -1.296 0.000 0.743 459 A CB -1.162 17.134 19.000 -1.173 0.000 1.125 459 A HN 0.243 nan 8.150 nan 0.000 0.378 460 P HA -0.188 nan 4.420 nan 0.000 0.219 460 P C 1.330 178.480 177.300 -0.249 0.000 1.146 460 P CA 1.889 64.802 63.100 -0.311 0.000 0.808 460 P CB -0.406 31.256 31.700 -0.064 0.000 0.779 461 W N -0.360 120.941 121.300 0.003 0.000 2.525 461 W HA 0.057 4.727 4.660 0.016 0.000 0.259 461 W C 1.373 177.896 176.519 0.007 0.000 1.253 461 W CA 0.225 57.614 57.345 0.073 0.000 1.262 461 W CB -1.558 27.964 29.460 0.104 0.000 1.122 461 W HN -0.287 nan 8.180 nan 0.000 0.607 462 V N 0.726 120.334 119.914 -0.510 0.000 2.492 462 V HA -0.166 3.964 4.120 0.016 0.000 0.241 462 V C 2.324 178.279 176.094 -0.232 0.000 1.041 462 V CA 1.374 63.478 62.300 -0.326 0.000 1.057 462 V CB -0.525 31.024 31.823 -0.456 0.000 0.711 462 V HN 0.087 nan 8.190 nan 0.000 0.468 463 V N 0.978 120.710 119.914 -0.304 0.000 2.392 463 V HA -0.267 3.863 4.120 0.016 0.000 0.249 463 V C 2.724 178.701 176.094 -0.195 0.000 1.059 463 V CA 2.021 64.182 62.300 -0.231 0.000 1.051 463 V CB -1.225 30.444 31.823 -0.256 0.000 0.658 463 V HN 0.544 nan 8.190 nan 0.000 0.455 464 A N 1.027 123.695 122.820 -0.253 0.000 2.019 464 A HA -0.218 4.112 4.320 0.016 0.000 0.219 464 A C 2.164 179.707 177.584 -0.068 0.000 1.164 464 A CA 1.921 53.820 52.037 -0.229 0.000 0.644 464 A CB -0.374 18.405 19.000 -0.369 0.000 0.805 464 A HN 0.770 nan 8.150 nan 0.000 0.449 465 K N -0.530 119.847 120.400 -0.038 0.000 2.374 465 K HA 0.159 4.489 4.320 0.016 0.000 0.196 465 K C -0.088 176.500 176.600 -0.020 0.000 1.023 465 K CA -0.125 56.160 56.287 -0.002 0.000 1.103 465 K CB 0.186 32.703 32.500 0.028 0.000 0.848 465 K HN 0.487 nan 8.250 nan 0.000 0.528 466 Q N 1.924 121.697 119.800 -0.044 0.000 2.314 466 Q HA 0.203 4.553 4.340 0.016 0.000 0.259 466 Q C -0.605 175.375 176.000 -0.033 0.000 0.951 466 Q CA -0.302 55.477 55.803 -0.041 0.000 0.909 466 Q CB 1.418 30.121 28.738 -0.058 0.000 1.236 466 Q HN 0.356 nan 8.270 nan 0.000 0.444 467 E N 1.064 121.250 120.200 -0.023 0.000 2.608 467 E HA 0.192 4.551 4.350 0.016 0.000 0.259 467 E C 1.095 177.685 176.600 -0.017 0.000 0.951 467 E CA 0.552 56.941 56.400 -0.017 0.000 0.945 467 E CB -0.383 29.309 29.700 -0.013 0.000 0.916 467 E HN 0.917 nan 8.360 nan 0.000 0.477 468 G N 2.035 110.829 108.800 -0.010 0.000 2.168 468 G HA2 -0.288 3.682 3.960 0.016 0.000 0.263 468 G HA3 -0.288 3.682 3.960 0.016 0.000 0.263 468 G C 0.995 175.893 174.900 -0.004 0.000 0.977 468 G CA 0.536 45.633 45.100 -0.005 0.000 0.659 468 G HN 0.588 nan 8.290 nan 0.000 0.533 469 R N 0.251 120.744 120.500 -0.011 0.000 2.480 469 R HA 0.194 4.544 4.340 0.016 0.000 0.277 469 R C 1.254 177.563 176.300 0.015 0.000 1.008 469 R CA 0.226 56.315 56.100 -0.019 0.000 1.090 469 R CB -0.045 30.223 30.300 -0.053 0.000 1.234 469 R HN 0.321 nan 8.270 nan 0.000 0.549 470 D N 1.622 122.062 120.400 0.067 0.000 2.116 470 D HA -0.151 4.499 4.640 0.016 0.000 0.193 470 D C 1.822 178.243 176.300 0.202 0.000 0.998 470 D CA 1.877 56.002 54.000 0.209 0.000 0.836 470 D CB 0.068 40.998 40.800 0.215 0.000 0.951 470 D HN 0.196 nan 8.370 nan 0.000 0.449 471 A N 1.038 123.907 122.820 0.081 0.000 1.883 471 A HA -0.217 4.112 4.320 0.016 0.000 0.217 471 A C 1.830 179.366 177.584 -0.080 0.000 1.186 471 A CA 2.015 54.043 52.037 -0.015 0.000 0.624 471 A CB -0.532 18.461 19.000 -0.011 0.000 0.822 471 A HN 0.095 nan 8.150 nan 0.000 0.444 472 D N -0.514 119.853 120.400 -0.055 0.000 2.117 472 D HA -0.120 4.529 4.640 0.016 0.000 0.197 472 D C 1.849 178.084 176.300 -0.107 0.000 0.987 472 D CA 1.272 55.225 54.000 -0.078 0.000 0.829 472 D CB -0.468 40.287 40.800 -0.075 0.000 0.961 472 D HN 0.355 nan 8.370 nan 0.000 0.460 473 L N 0.985 122.154 121.223 -0.091 0.000 2.017 473 L HA -0.181 4.168 4.340 0.016 0.000 0.208 473 L C 2.296 179.060 176.870 -0.177 0.000 1.073 473 L CA 1.791 56.563 54.840 -0.114 0.000 0.745 473 L CB -0.715 41.327 42.059 -0.028 0.000 0.894 473 L HN -0.019 nan 8.230 nan 0.000 0.432 474 Q N -0.902 118.633 119.800 -0.442 0.000 2.124 474 Q HA -0.220 4.130 4.340 0.016 0.000 0.202 474 Q C 2.078 177.870 176.000 -0.345 0.000 0.977 474 Q CA 1.768 57.092 55.803 -0.799 0.000 0.850 474 Q CB -0.178 27.681 28.738 -1.464 0.000 0.901 474 Q HN 0.661 nan 8.270 nan 0.000 0.429 475 A N 0.844 123.526 122.820 -0.230 0.000 1.877 475 A HA -0.167 4.162 4.320 0.016 0.000 0.216 475 A C 1.991 179.555 177.584 -0.033 0.000 1.186 475 A CA 1.387 53.353 52.037 -0.118 0.000 0.620 475 A CB -0.670 18.280 19.000 -0.083 0.000 0.822 475 A HN 0.469 nan 8.150 nan 0.000 0.443 476 I N -0.456 120.102 120.570 -0.019 0.000 2.142 476 I HA -0.342 3.838 4.170 0.016 0.000 0.240 476 I C 2.521 178.708 176.117 0.117 0.000 1.078 476 I CA 1.400 62.739 61.300 0.065 0.000 1.343 476 I CB -0.531 37.435 38.000 -0.056 0.000 1.046 476 I HN 0.383 nan 8.210 nan 0.000 0.405 477 C N -0.014 119.325 119.300 0.064 0.000 2.440 477 C HA -0.103 4.367 4.460 0.016 0.000 0.278 477 C C 3.158 178.218 174.990 0.116 0.000 1.295 477 C CA 0.988 60.087 59.018 0.135 0.000 1.738 477 C CB -0.961 26.894 27.740 0.191 0.000 1.987 477 C HN 0.485 nan 8.230 nan 0.000 0.492 478 S N 0.618 116.340 115.700 0.037 0.000 2.383 478 S HA -0.175 4.305 4.470 0.016 0.000 0.227 478 S C 1.786 176.390 174.600 0.007 0.000 1.026 478 S CA 1.565 59.773 58.200 0.013 0.000 0.981 478 S CB -0.371 62.794 63.200 -0.059 0.000 0.818 478 S HN 0.571 nan 8.310 nan 0.000 0.472 479 M N 2.306 121.913 119.600 0.012 0.000 2.086 479 M HA 0.022 4.512 4.480 0.016 0.000 0.261 479 M C 1.994 178.290 176.300 -0.008 0.000 1.067 479 M CA 1.717 56.988 55.300 -0.047 0.000 1.116 479 M CB -1.243 31.329 32.600 -0.048 0.000 1.348 479 M HN 0.274 nan 8.290 nan 0.000 0.407 480 G N -0.101 108.781 108.800 0.135 0.000 2.418 480 G HA2 -0.174 3.796 3.960 0.016 0.000 0.217 480 G HA3 -0.174 3.796 3.960 0.016 0.000 0.217 480 G C 1.572 176.569 174.900 0.162 0.000 1.158 480 G CA 1.191 46.392 45.100 0.168 0.000 0.771 480 G HN 0.545 nan 8.290 nan 0.000 0.545 481 I N 0.705 121.377 120.570 0.170 0.000 2.315 481 I HA -0.137 4.043 4.170 0.016 0.000 0.248 481 I C 2.478 178.725 176.117 0.216 0.000 1.117 481 I CA 0.621 62.065 61.300 0.240 0.000 1.404 481 I CB -0.158 37.982 38.000 0.233 0.000 1.071 481 I HN 0.091 nan 8.210 nan 0.000 0.419 482 N N 0.741 119.490 118.700 0.082 0.000 2.270 482 N HA -0.061 4.689 4.740 0.016 0.000 0.181 482 N C 1.968 177.533 175.510 0.090 0.000 1.016 482 N CA 1.101 54.178 53.050 0.045 0.000 0.870 482 N CB -0.034 38.396 38.487 -0.095 0.000 0.979 482 N HN 0.337 nan 8.380 nan 0.000 0.431 483 L N -0.357 120.862 121.223 -0.006 0.000 2.093 483 L HA -0.127 4.223 4.340 0.016 0.000 0.208 483 L C 2.221 179.111 176.870 0.033 0.000 1.085 483 L CA 0.777 55.498 54.840 -0.199 0.000 0.755 483 L CB -0.458 41.347 42.059 -0.424 0.000 0.904 483 L HN 0.064 nan 8.230 nan 0.000 0.435 484 F N 0.847 120.801 119.950 0.006 0.000 2.134 484 F HA -0.220 4.317 4.527 0.016 0.000 0.299 484 F C 2.809 178.619 175.800 0.017 0.000 1.097 484 F CA 1.412 59.444 58.000 0.053 0.000 1.264 484 F CB -0.317 38.748 39.000 0.108 0.000 1.001 484 F HN -0.101 nan 8.300 nan 0.000 0.479 485 R N 0.887 121.377 120.500 -0.017 0.000 2.096 485 R HA -0.156 4.194 4.340 0.016 0.000 0.240 485 R C 2.127 178.258 176.300 -0.282 0.000 1.139 485 R CA 2.178 58.179 56.100 -0.166 0.000 0.952 485 R CB -1.093 29.175 30.300 -0.053 0.000 0.854 485 R HN 0.340 nan 8.270 nan 0.000 0.436 486 V N 1.672 121.441 119.914 -0.241 0.000 2.295 486 V HA -0.244 3.886 4.120 0.016 0.000 0.246 486 V C 2.645 178.397 176.094 -0.571 0.000 1.049 486 V CA 1.725 63.758 62.300 -0.446 0.000 1.024 486 V CB -0.488 31.124 31.823 -0.351 0.000 0.648 486 V HN 0.263 nan 8.190 nan 0.000 0.447 487 L N -1.079 119.992 121.223 -0.253 0.000 2.042 487 L HA -0.207 4.143 4.340 0.016 0.000 0.210 487 L C 2.597 179.355 176.870 -0.186 0.000 1.076 487 L CA 1.347 56.119 54.840 -0.113 0.000 0.749 487 L CB -0.543 41.538 42.059 0.038 0.000 0.893 487 L HN 0.300 nan 8.230 nan 0.000 0.432 488 M N -0.893 118.477 119.600 -0.384 0.000 2.374 488 M HA -0.111 4.379 4.480 0.016 0.000 0.264 488 M C 2.225 178.406 176.300 -0.198 0.000 1.067 488 M CA 1.465 56.556 55.300 -0.348 0.000 1.103 488 M CB -1.284 30.950 32.600 -0.611 0.000 1.402 488 M HN 0.226 nan 8.290 nan 0.000 0.444 489 T N -0.398 113.992 114.554 -0.273 0.000 2.812 489 T HA -0.108 4.252 4.350 0.016 0.000 0.264 489 T C 1.574 176.282 174.700 0.012 0.000 1.042 489 T CA 1.091 63.069 62.100 -0.203 0.000 1.140 489 T CB -0.249 68.372 68.868 -0.412 0.000 0.870 489 T HN 0.212 nan 8.240 nan 0.000 0.445 490 Y N 1.106 121.409 120.300 0.005 0.000 2.352 490 Y HA 0.167 4.726 4.550 0.016 0.000 0.292 490 Y C 1.943 178.079 175.900 0.393 0.000 1.136 490 Y CA -0.108 58.134 58.100 0.236 0.000 1.227 490 Y CB -0.696 37.833 38.460 0.115 0.000 0.991 490 Y HN 0.188 nan 8.280 nan 0.000 0.545 491 L N -0.443 120.978 121.223 0.330 0.000 2.592 491 L HA 0.029 4.379 4.340 0.016 0.000 0.227 491 L C 2.222 179.144 176.870 0.086 0.000 1.127 491 L CA 0.217 55.198 54.840 0.234 0.000 0.884 491 L CB -0.205 41.947 42.059 0.155 0.000 1.065 491 L HN 0.051 nan 8.230 nan 0.000 0.457 492 K N 1.445 121.891 120.400 0.077 0.000 2.074 492 K HA -0.174 4.156 4.320 0.016 0.000 0.209 492 K C -0.671 175.904 176.600 -0.042 0.000 1.048 492 K CA 1.549 57.850 56.287 0.023 0.000 0.926 492 K CB -0.524 32.005 32.500 0.049 0.000 0.713 492 K HN 0.167 nan 8.250 nan 0.000 0.444 493 P HA -0.084 nan 4.420 nan 0.000 0.223 493 P C 0.897 178.028 177.300 -0.282 0.000 1.151 493 P CA 0.792 63.726 63.100 -0.278 0.000 0.787 493 P CB 0.251 31.618 31.700 -0.556 0.000 0.788 494 V N -1.399 118.372 119.914 -0.238 0.000 2.500 494 V HA 0.008 4.138 4.120 0.016 0.000 0.243 494 V C 1.252 177.369 176.094 0.039 0.000 1.039 494 V CA 1.112 63.343 62.300 -0.114 0.000 1.053 494 V CB -0.535 31.280 31.823 -0.013 0.000 0.695 494 V HN -0.001 nan 8.190 nan 0.000 0.463 495 L N 0.830 122.086 121.223 0.055 0.000 2.502 495 L HA 0.320 4.670 4.340 0.016 0.000 0.247 495 L C -1.978 174.939 176.870 0.079 0.000 1.180 495 L CA -1.331 53.567 54.840 0.097 0.000 0.956 495 L CB 1.190 43.305 42.059 0.094 0.000 1.282 495 L HN 0.112 nan 8.230 nan 0.000 0.470 496 P HA -0.174 nan 4.420 nan 0.000 0.215 496 P C 1.385 178.731 177.300 0.077 0.000 1.157 496 P CA 1.197 64.336 63.100 0.065 0.000 0.874 496 P CB 0.305 32.045 31.700 0.068 0.000 0.790 497 K N -0.756 119.703 120.400 0.099 0.000 2.031 497 K HA -0.055 4.274 4.320 0.016 0.000 0.205 497 K C 2.001 178.668 176.600 0.112 0.000 1.049 497 K CA 0.902 57.248 56.287 0.099 0.000 0.939 497 K CB -1.451 31.110 32.500 0.102 0.000 0.717 497 K HN 0.105 nan 8.250 nan 0.000 0.438 498 L N 1.694 123.007 121.223 0.149 0.000 2.127 498 L HA -0.135 4.215 4.340 0.016 0.000 0.211 498 L C 1.909 178.845 176.870 0.110 0.000 1.089 498 L CA 1.908 56.846 54.840 0.163 0.000 0.757 498 L CB -0.966 41.206 42.059 0.188 0.000 0.899 498 L HN 0.126 nan 8.230 nan 0.000 0.434 499 T N -0.422 114.178 114.554 0.077 0.000 2.746 499 T HA -0.168 4.191 4.350 0.016 0.000 0.267 499 T C 1.676 176.411 174.700 0.059 0.000 1.039 499 T CA 1.719 63.846 62.100 0.045 0.000 1.142 499 T CB -0.185 68.699 68.868 0.027 0.000 0.866 499 T HN 0.502 nan 8.240 nan 0.000 0.444 500 E N 0.811 121.051 120.200 0.066 0.000 2.077 500 E HA -0.103 4.257 4.350 0.016 0.000 0.193 500 E C 2.576 179.226 176.600 0.083 0.000 0.989 500 E CA 0.792 57.232 56.400 0.067 0.000 0.800 500 E CB -0.098 29.640 29.700 0.063 0.000 0.746 500 E HN 0.412 nan 8.360 nan 0.000 0.452 501 R N 0.443 120.998 120.500 0.090 0.000 2.092 501 R HA -0.054 4.295 4.340 0.016 0.000 0.231 501 R C 2.375 178.751 176.300 0.127 0.000 1.119 501 R CA 1.021 57.178 56.100 0.095 0.000 0.970 501 R CB -0.267 30.079 30.300 0.077 0.000 0.864 501 R HN 0.094 nan 8.270 nan 0.000 0.440 502 A N 1.529 124.441 122.820 0.154 0.000 1.930 502 A HA -0.174 4.156 4.320 0.016 0.000 0.217 502 A C 1.872 179.591 177.584 0.226 0.000 1.175 502 A CA 1.259 53.463 52.037 0.277 0.000 0.627 502 A CB -0.255 18.884 19.000 0.231 0.000 0.815 502 A HN 0.312 nan 8.150 nan 0.000 0.443 503 E N -0.197 120.074 120.200 0.118 0.000 2.150 503 E HA -0.061 4.299 4.350 0.016 0.000 0.193 503 E C 2.236 178.888 176.600 0.087 0.000 0.985 503 E CA 0.797 57.241 56.400 0.073 0.000 0.814 503 E CB -0.246 29.482 29.700 0.047 0.000 0.752 503 E HN 0.628 nan 8.360 nan 0.000 0.466 504 A N 1.200 124.092 122.820 0.119 0.000 1.898 504 A HA -0.162 4.168 4.320 0.016 0.000 0.216 504 A C 1.965 179.656 177.584 0.180 0.000 1.181 504 A CA 0.978 53.092 52.037 0.128 0.000 0.620 504 A CB -0.606 18.471 19.000 0.129 0.000 0.819 504 A HN 0.363 nan 8.150 nan 0.000 0.442 505 F N 0.781 120.777 119.950 0.078 0.000 2.102 505 F HA -0.066 4.471 4.527 0.016 0.000 0.298 505 F C 1.649 177.535 175.800 0.143 0.000 1.105 505 F CA 1.580 59.645 58.000 0.108 0.000 1.239 505 F CB -0.528 38.451 39.000 -0.036 0.000 0.991 505 F HN 0.105 nan 8.300 nan 0.000 0.474 506 L N 0.336 121.357 121.223 -0.337 0.000 2.376 506 L HA -0.049 4.301 4.340 0.016 0.000 0.219 506 L C 0.451 177.309 176.870 -0.021 0.000 1.133 506 L CA 1.062 55.675 54.840 -0.377 0.000 0.816 506 L CB -1.020 40.924 42.059 -0.191 0.000 0.933 506 L HN 0.301 nan 8.230 nan 0.000 0.449 507 N N -0.444 118.269 118.700 0.020 0.000 2.758 507 N HA -0.178 4.572 4.740 0.016 0.000 0.248 507 N C -0.147 175.435 175.510 0.119 0.000 1.076 507 N CA 0.750 53.843 53.050 0.072 0.000 0.696 507 N CB -0.588 37.910 38.487 0.018 0.000 0.979 507 N HN 0.315 nan 8.380 nan 0.000 0.550 508 T N -0.905 113.685 114.554 0.060 0.000 3.087 508 T HA 0.162 4.521 4.350 0.016 0.000 0.351 508 T C -1.646 173.058 174.700 0.007 0.000 1.520 508 T CA -0.747 61.373 62.100 0.032 0.000 1.111 508 T CB 1.589 70.445 68.868 -0.020 0.000 1.353 508 T HN 0.255 nan 8.240 nan 0.000 0.481 509 E N 3.894 124.098 120.200 0.007 0.000 2.354 509 E HA 0.415 4.775 4.350 0.016 0.000 0.269 509 E C -0.705 175.886 176.600 -0.015 0.000 1.036 509 E CA -0.508 55.894 56.400 0.004 0.000 0.876 509 E CB 0.576 30.282 29.700 0.011 0.000 1.009 509 E HN 0.549 nan 8.360 nan 0.000 0.416 510 L N 4.657 125.869 121.223 -0.018 0.000 2.260 510 L HA 0.285 4.634 4.340 0.016 0.000 0.289 510 L C 0.344 177.210 176.870 -0.006 0.000 1.057 510 L CA -0.506 54.311 54.840 -0.038 0.000 0.811 510 L CB 1.048 43.070 42.059 -0.062 0.000 1.184 510 L HN 0.652 nan 8.230 nan 0.000 0.429 511 T N -1.935 112.616 114.554 -0.006 0.000 2.932 511 T HA 0.170 4.530 4.350 0.016 0.000 0.289 511 T C 0.757 175.504 174.700 0.078 0.000 1.039 511 T CA -0.737 61.391 62.100 0.048 0.000 1.024 511 T CB 1.779 70.668 68.868 0.036 0.000 1.090 511 T HN 0.644 nan 8.240 nan 0.000 0.496 512 W N 1.494 122.778 121.300 -0.028 0.000 2.335 512 W HA -0.137 4.533 4.660 0.017 0.000 0.311 512 W C 0.649 177.178 176.519 0.016 0.000 1.213 512 W CA 1.927 59.281 57.345 0.015 0.000 1.274 512 W CB -0.164 29.302 29.460 0.009 0.000 1.148 512 W HN 0.765 nan 8.180 nan 0.000 0.498 513 D N -0.723 119.778 120.400 0.168 0.000 2.277 513 D HA -0.044 4.606 4.640 0.016 0.000 0.208 513 D C 2.281 178.579 176.300 -0.002 0.000 0.962 513 D CA 1.302 55.349 54.000 0.079 0.000 0.865 513 D CB -0.949 39.909 40.800 0.097 0.000 0.939 513 D HN 0.229 nan 8.370 nan 0.000 0.510 514 G N 2.002 110.791 108.800 -0.018 0.000 2.462 514 G HA2 -0.226 3.743 3.960 0.016 0.000 0.220 514 G HA3 -0.226 3.743 3.960 0.016 0.000 0.220 514 G C 1.729 176.592 174.900 -0.063 0.000 1.121 514 G CA 0.623 45.698 45.100 -0.041 0.000 0.758 514 G HN 0.475 nan 8.290 nan 0.000 0.559 515 I N -2.205 118.296 120.570 -0.116 0.000 2.700 515 I HA -0.103 4.076 4.170 0.016 0.000 0.261 515 I C 2.073 178.202 176.117 0.019 0.000 1.219 515 I CA 0.968 62.203 61.300 -0.108 0.000 1.463 515 I CB -0.210 37.614 38.000 -0.293 0.000 1.092 515 I HN 0.014 nan 8.210 nan 0.000 0.452 516 Q N 1.395 121.197 119.800 0.005 0.000 2.364 516 Q HA -0.043 4.307 4.340 0.016 0.000 0.207 516 Q C 0.189 176.232 176.000 0.071 0.000 0.970 516 Q CA 1.017 56.854 55.803 0.056 0.000 0.888 516 Q CB -0.173 28.582 28.738 0.028 0.000 0.951 516 Q HN 0.710 nan 8.270 nan 0.000 0.469 517 Q N 1.175 120.992 119.800 0.027 0.000 2.508 517 Q HA 0.274 4.624 4.340 0.016 0.000 0.247 517 Q C -2.268 173.687 176.000 -0.075 0.000 1.047 517 Q CA -1.645 54.143 55.803 -0.025 0.000 0.783 517 Q CB 1.492 30.207 28.738 -0.038 0.000 1.172 517 Q HN 0.024 nan 8.270 nan 0.000 0.515 518 P HA -0.030 nan 4.420 nan 0.000 0.271 518 P C -0.594 176.559 177.300 -0.245 0.000 1.233 518 P CA -0.190 62.733 63.100 -0.296 0.000 0.789 518 P CB 1.027 32.301 31.700 -0.710 0.000 0.951 519 L N 1.885 122.951 121.223 -0.262 0.000 2.325 519 L HA 0.287 4.637 4.340 0.016 0.000 0.284 519 L C 0.346 177.112 176.870 -0.173 0.000 1.089 519 L CA -0.092 54.572 54.840 -0.293 0.000 0.836 519 L CB -0.451 41.355 42.059 -0.422 0.000 1.184 519 L HN 0.202 nan 8.230 nan 0.000 0.444 520 L N 2.773 123.933 121.223 -0.105 0.000 2.386 520 L HA 0.528 4.877 4.340 0.016 0.000 0.271 520 L C 0.916 177.791 176.870 0.008 0.000 0.993 520 L CA -0.823 53.979 54.840 -0.063 0.000 0.819 520 L CB 1.885 43.891 42.059 -0.089 0.000 1.294 520 L HN 0.769 nan 8.230 nan 0.000 0.414 521 G N 1.017 109.822 108.800 0.008 0.000 2.366 521 G HA2 -0.274 3.695 3.960 0.016 0.000 0.299 521 G HA3 -0.274 3.695 3.960 0.016 0.000 0.299 521 G C -0.100 174.840 174.900 0.067 0.000 1.020 521 G CA 0.318 45.431 45.100 0.021 0.000 1.026 521 G HN 0.812 nan 8.290 nan 0.000 0.512 522 H N -0.645 118.400 119.070 -0.042 0.000 2.538 522 H HA 0.582 5.148 4.556 0.016 0.000 0.353 522 H C 0.003 175.312 175.328 -0.031 0.000 1.109 522 H CA -0.969 55.055 56.048 -0.041 0.000 1.192 522 H CB 1.668 31.393 29.762 -0.061 0.000 1.555 522 H HN 0.117 nan 8.280 nan 0.000 0.518 523 K N 4.199 124.343 120.400 -0.427 0.000 2.258 523 K HA 0.281 4.611 4.320 0.016 0.000 0.284 523 K C -0.862 175.579 176.600 -0.264 0.000 1.051 523 K CA -0.456 55.678 56.287 -0.254 0.000 0.923 523 K CB 0.327 32.708 32.500 -0.199 0.000 1.046 523 K HN 0.393 nan 8.250 nan 0.000 0.474 524 V N 1.043 120.919 119.914 -0.064 0.000 2.994 524 V HA 0.640 4.770 4.120 0.016 0.000 0.318 524 V C -0.447 175.694 176.094 0.079 0.000 1.085 524 V CA -1.062 61.209 62.300 -0.049 0.000 0.998 524 V CB 1.831 33.580 31.823 -0.123 0.000 1.063 524 V HN 0.746 nan 8.190 nan 0.000 0.447 525 N N 1.181 119.985 118.700 0.174 0.000 2.477 525 N HA 0.629 5.378 4.740 0.016 0.000 0.284 525 N C -2.836 172.921 175.510 0.411 0.000 1.182 525 N CA -1.522 51.674 53.050 0.244 0.000 0.949 525 N CB 1.484 40.093 38.487 0.204 0.000 1.204 525 N HN 0.509 nan 8.380 nan 0.000 0.526 526 P HA 0.342 nan 4.420 nan 0.000 0.277 526 P C -1.039 176.377 177.300 0.193 0.000 1.240 526 P CA -0.190 62.987 63.100 0.128 0.000 0.798 526 P CB 0.432 32.145 31.700 0.020 0.000 0.979 527 F N -1.133 118.807 119.950 -0.016 0.000 2.613 527 F HA 0.703 5.240 4.527 0.017 0.000 0.310 527 F C -0.562 175.192 175.800 -0.076 0.000 1.085 527 F CA -1.528 56.447 58.000 -0.041 0.000 0.945 527 F CB 1.547 40.492 39.000 -0.092 0.000 1.298 527 F HN 0.095 nan 8.300 nan 0.000 0.455 528 K N 2.329 122.814 120.400 0.142 0.000 2.098 528 K HA 0.756 5.086 4.320 0.016 0.000 0.258 528 K C 0.029 176.739 176.600 0.184 0.000 0.973 528 K CA -0.413 55.906 56.287 0.052 0.000 0.898 528 K CB 1.627 34.147 32.500 0.034 0.000 1.057 528 K HN 1.260 nan 8.250 nan 0.000 0.447 529 A N 4.119 127.000 122.820 0.100 0.000 2.198 529 A HA -0.151 4.179 4.320 0.016 0.000 0.322 529 A C 0.927 178.596 177.584 0.142 0.000 0.870 529 A CA 0.535 52.644 52.037 0.119 0.000 1.382 529 A CB -0.908 18.115 19.000 0.038 0.000 0.668 529 A HN 0.856 nan 8.150 nan 0.000 0.299 530 L N 1.127 122.454 121.223 0.173 0.000 2.141 530 L HA -0.019 4.331 4.340 0.016 0.000 0.209 530 L C 0.599 177.563 176.870 0.156 0.000 1.094 530 L CA 1.200 56.078 54.840 0.063 0.000 0.763 530 L CB -0.107 41.876 42.059 -0.127 0.000 0.908 530 L HN 0.822 nan 8.230 nan 0.000 0.437 531 Y N -0.324 119.991 120.300 0.023 0.000 2.314 531 Y HA 0.277 4.837 4.550 0.016 0.000 0.317 531 Y C -0.798 175.114 175.900 0.020 0.000 1.234 531 Y CA -1.406 56.709 58.100 0.024 0.000 1.111 531 Y CB 0.831 39.302 38.460 0.018 0.000 1.283 531 Y HN -0.077 nan 8.280 nan 0.000 0.418 532 N N 4.386 123.061 118.700 -0.042 0.000 2.489 532 N HA 0.464 5.214 4.740 0.016 0.000 0.284 532 N C -0.538 175.037 175.510 0.108 0.000 1.158 532 N CA -0.753 52.315 53.050 0.029 0.000 0.965 532 N CB 1.285 39.747 38.487 -0.042 0.000 1.195 532 N HN 0.597 nan 8.380 nan 0.000 0.506 533 R N 0.442 120.996 120.500 0.090 0.000 2.641 533 R HA 0.367 4.717 4.340 0.016 0.000 0.269 533 R C 0.459 176.811 176.300 0.087 0.000 1.074 533 R CA -0.129 56.027 56.100 0.093 0.000 1.133 533 R CB 0.432 30.765 30.300 0.054 0.000 1.029 533 R HN 0.592 nan 8.270 nan 0.000 0.488 534 I N -1.822 118.808 120.570 0.101 0.000 3.023 534 I HA 0.600 4.779 4.170 0.016 0.000 0.312 534 I C -0.917 175.270 176.117 0.116 0.000 1.056 534 I CA -1.158 60.232 61.300 0.150 0.000 1.033 534 I CB 2.264 40.414 38.000 0.250 0.000 1.233 534 I HN 0.564 nan 8.210 nan 0.000 0.462 535 D N 2.703 123.196 120.400 0.155 0.000 2.579 535 D HA 0.302 4.952 4.640 0.016 0.000 0.257 535 D C 0.360 176.748 176.300 0.147 0.000 1.176 535 D CA -0.825 53.242 54.000 0.112 0.000 0.914 535 D CB 1.087 41.927 40.800 0.068 0.000 1.431 535 D HN 0.424 nan 8.370 nan 0.000 0.454 536 M N 0.094 119.759 119.600 0.108 0.000 2.346 536 M HA -0.029 4.460 4.480 0.016 0.000 0.263 536 M C 1.713 178.068 176.300 0.092 0.000 1.064 536 M CA 1.234 56.599 55.300 0.109 0.000 1.083 536 M CB -0.884 31.762 32.600 0.076 0.000 1.399 536 M HN 0.519 nan 8.290 nan 0.000 0.435 537 R N -0.279 120.261 120.500 0.067 0.000 2.120 537 R HA -0.152 4.198 4.340 0.016 0.000 0.234 537 R C 2.126 178.441 176.300 0.026 0.000 1.123 537 R CA 1.203 57.325 56.100 0.037 0.000 0.975 537 R CB -0.172 30.140 30.300 0.020 0.000 0.866 537 R HN 0.568 nan 8.270 nan 0.000 0.446 538 Q N -0.196 119.632 119.800 0.047 0.000 2.123 538 Q HA -0.078 4.271 4.340 0.016 0.000 0.199 538 Q C 2.162 178.168 176.000 0.009 0.000 0.966 538 Q CA 1.122 56.899 55.803 -0.042 0.000 0.845 538 Q CB 0.099 28.764 28.738 -0.123 0.000 0.907 538 Q HN 0.137 nan 8.270 nan 0.000 0.439 539 V N 1.404 121.455 119.914 0.228 0.000 2.358 539 V HA -0.258 3.872 4.120 0.016 0.000 0.246 539 V C 1.873 177.987 176.094 0.034 0.000 1.047 539 V CA 1.928 64.353 62.300 0.209 0.000 1.035 539 V CB -0.441 31.505 31.823 0.204 0.000 0.658 539 V HN 0.355 nan 8.190 nan 0.000 0.452 540 E N 0.316 120.532 120.200 0.027 0.000 2.085 540 E HA -0.216 4.144 4.350 0.016 0.000 0.194 540 E C 2.313 178.883 176.600 -0.050 0.000 0.994 540 E CA 1.389 57.787 56.400 -0.003 0.000 0.801 540 E CB -0.364 29.343 29.700 0.011 0.000 0.743 540 E HN 0.609 nan 8.360 nan 0.000 0.453 541 A N 1.171 123.944 122.820 -0.077 0.000 1.902 541 A HA -0.164 4.166 4.320 0.016 0.000 0.217 541 A C 2.180 179.577 177.584 -0.312 0.000 1.181 541 A CA 1.092 53.072 52.037 -0.096 0.000 0.623 541 A CB -0.547 18.451 19.000 -0.003 0.000 0.818 541 A HN 0.244 nan 8.150 nan 0.000 0.443 542 L N 0.030 120.876 121.223 -0.628 0.000 2.012 542 L HA -0.123 4.227 4.340 0.016 0.000 0.210 542 L C 2.349 179.038 176.870 -0.301 0.000 1.073 542 L CA 2.096 56.414 54.840 -0.871 0.000 0.748 542 L CB -0.638 41.088 42.059 -0.554 0.000 0.891 542 L HN 0.142 nan 8.230 nan 0.000 0.431 543 V N -0.072 119.755 119.914 -0.146 0.000 2.295 543 V HA -0.238 3.892 4.120 0.016 0.000 0.246 543 V C 2.713 178.790 176.094 -0.028 0.000 1.049 543 V CA 1.891 64.163 62.300 -0.046 0.000 1.024 543 V CB -0.741 31.076 31.823 -0.011 0.000 0.648 543 V HN 0.469 nan 8.190 nan 0.000 0.447 544 E N 0.292 120.470 120.200 -0.037 0.000 2.077 544 E HA -0.176 4.183 4.350 0.016 0.000 0.193 544 E C 2.344 178.948 176.600 0.007 0.000 0.989 544 E CA 1.536 57.932 56.400 -0.008 0.000 0.800 544 E CB -0.557 29.140 29.700 -0.005 0.000 0.746 544 E HN 0.577 nan 8.360 nan 0.000 0.452 545 A N 0.780 123.600 122.820 0.001 0.000 1.930 545 A HA -0.121 4.209 4.320 0.016 0.000 0.217 545 A C 2.472 180.088 177.584 0.054 0.000 1.175 545 A CA 1.665 53.733 52.037 0.051 0.000 0.627 545 A CB -0.389 18.695 19.000 0.140 0.000 0.815 545 A HN 0.168 nan 8.150 nan 0.000 0.443 546 S N -0.386 115.335 115.700 0.036 0.000 2.402 546 S HA -0.098 4.382 4.470 0.016 0.000 0.229 546 S C 1.898 176.547 174.600 0.081 0.000 1.021 546 S CA 1.400 59.640 58.200 0.067 0.000 0.974 546 S CB -0.145 63.090 63.200 0.059 0.000 0.800 546 S HN 0.620 nan 8.310 nan 0.000 0.484 547 K N 1.058 121.492 120.400 0.056 0.000 2.025 547 K HA -0.018 4.312 4.320 0.016 0.000 0.207 547 K C 2.085 178.714 176.600 0.049 0.000 1.049 547 K CA 0.884 57.202 56.287 0.052 0.000 0.933 547 K CB -0.102 32.418 32.500 0.034 0.000 0.714 547 K HN 0.149 nan 8.250 nan 0.000 0.438 548 E N 1.468 121.694 120.200 0.043 0.000 2.209 548 E HA -0.119 4.241 4.350 0.016 0.000 0.196 548 E C 0.375 177.002 176.600 0.045 0.000 0.993 548 E CA 0.986 57.409 56.400 0.038 0.000 0.819 548 E CB 0.020 29.740 29.700 0.033 0.000 0.745 548 E HN 0.403 nan 8.360 nan 0.000 0.477 549 E N 0.000 120.238 120.200 0.064 0.000 2.725 549 E HA 0.000 4.360 4.350 0.016 0.000 0.291 549 E CA 0.000 56.445 56.400 0.075 0.000 0.976 549 E CB 0.000 29.761 29.700 0.101 0.000 0.812 549 E HN 0.000 nan 8.360 nan 0.000 0.440