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 3h9b_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKILVTCAS 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 LDAPIGLMGS FKNLCDKRGD SVSFDEYWKK DSTAELYHFI GKDIVYFLSL 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 EASK 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 0.000 177.659 177.584 0.125 0.000 1.274 4 A CA 0.000 52.125 52.037 0.146 0.000 0.836 4 A CB 0.000 19.055 19.000 0.092 0.000 0.831 5 K N 1.029 121.523 120.400 0.157 0.000 2.168 5 K HA 0.474 4.792 4.320 -0.003 0.000 0.258 5 K C -0.540 176.051 176.600 -0.015 0.000 1.010 5 K CA 0.080 56.329 56.287 -0.064 0.000 0.929 5 K CB 0.587 32.874 32.500 -0.355 0.000 0.998 5 K HN 0.175 nan 8.250 nan 0.000 0.479 6 K N 2.180 122.536 120.400 -0.073 0.000 2.307 6 K HA 0.417 4.736 4.320 -0.003 0.000 0.263 6 K C -0.759 175.823 176.600 -0.030 0.000 0.973 6 K CA -0.337 55.919 56.287 -0.051 0.000 0.846 6 K CB 0.954 33.280 32.500 -0.290 0.000 1.100 6 K HN 0.412 nan 8.250 nan 0.000 0.438 7 I N 4.141 124.807 120.570 0.160 0.000 2.466 7 I HA 0.339 4.507 4.170 -0.003 0.000 0.289 7 I C -0.886 175.397 176.117 0.277 0.000 1.026 7 I CA -0.885 60.541 61.300 0.210 0.000 1.078 7 I CB 1.867 40.013 38.000 0.243 0.000 1.249 7 I HN 0.395 nan 8.210 nan 0.000 0.429 8 L N 7.550 128.878 121.223 0.175 0.000 2.298 8 L HA 0.668 5.007 4.340 -0.003 0.000 0.284 8 L C -1.212 175.741 176.870 0.139 0.000 1.013 8 L CA -0.556 54.300 54.840 0.027 0.000 0.824 8 L CB 1.388 43.270 42.059 -0.294 0.000 1.221 8 L HN 0.343 nan 8.230 nan 0.000 0.418 9 V N 3.268 123.357 119.914 0.292 0.000 2.555 9 V HA 0.650 4.769 4.120 -0.003 0.000 0.302 9 V C 0.174 176.572 176.094 0.508 0.000 1.038 9 V CA -0.354 62.202 62.300 0.427 0.000 0.887 9 V CB 2.097 34.207 31.823 0.479 0.000 0.991 9 V HN 0.865 nan 8.190 nan 0.000 0.434 10 T N 0.805 115.663 114.554 0.506 0.000 2.901 10 T HA 0.712 5.060 4.350 -0.003 0.000 0.293 10 T C -0.685 174.307 174.700 0.486 0.000 1.084 10 T CA -0.597 61.800 62.100 0.495 0.000 1.008 10 T CB 1.788 70.918 68.868 0.437 0.000 1.170 10 T HN 0.626 nan 8.240 nan 0.000 0.509 11 C N 1.099 120.578 119.300 0.299 0.000 2.779 11 C HA 0.906 5.364 4.460 -0.003 0.000 0.314 11 C C 0.848 175.863 174.990 0.041 0.000 1.231 11 C CA -0.712 58.376 59.018 0.116 0.000 1.652 11 C CB 1.237 28.821 27.740 -0.260 0.000 2.198 11 C HN 1.241 nan 8.230 nan 0.000 0.483 12 A N 1.927 124.770 122.820 0.038 0.000 2.488 12 A HA 0.462 4.780 4.320 -0.003 0.000 0.249 12 A C 0.542 178.123 177.584 -0.005 0.000 1.083 12 A CA 0.120 52.162 52.037 0.007 0.000 0.768 12 A CB 0.030 19.068 19.000 0.063 0.000 1.017 12 A HN 1.248 nan 8.150 nan 0.000 0.496 13 S N 3.368 118.987 115.700 -0.135 0.000 2.498 13 S HA 0.391 4.859 4.470 -0.003 0.000 0.281 13 S C -2.592 171.917 174.600 -0.152 0.000 1.265 13 S CA -1.003 57.100 58.200 -0.162 0.000 1.071 13 S CB 0.085 63.114 63.200 -0.285 0.000 0.894 13 S HN 0.503 nan 8.310 nan 0.000 0.491 14 P HA 0.218 nan 4.420 nan 0.000 0.275 14 P C -0.652 176.648 177.300 0.001 0.000 1.228 14 P CA -0.447 62.649 63.100 -0.007 0.000 0.786 14 P CB 0.217 31.800 31.700 -0.194 0.000 0.927 15 Y N 0.615 120.966 120.300 0.086 0.000 2.497 15 Y HA 0.118 4.666 4.550 -0.004 0.000 0.334 15 Y C 1.810 177.800 175.900 0.150 0.000 1.199 15 Y CA -0.519 57.614 58.100 0.056 0.000 1.425 15 Y CB 0.614 39.102 38.460 0.046 0.000 1.291 15 Y HN 0.429 nan 8.280 nan 0.000 0.562 16 A N 2.391 125.374 122.820 0.272 0.000 2.209 16 A HA -0.154 4.164 4.320 -0.003 0.000 0.212 16 A C 1.393 179.007 177.584 0.050 0.000 1.158 16 A CA 1.065 53.168 52.037 0.111 0.000 0.742 16 A CB -0.552 18.461 19.000 0.022 0.000 0.790 16 A HN 0.835 nan 8.150 nan 0.000 0.472 17 N N -0.094 118.663 118.700 0.095 0.000 2.276 17 N HA 0.230 4.969 4.740 -0.003 0.000 0.212 17 N C 0.325 175.894 175.510 0.098 0.000 1.127 17 N CA 0.814 53.892 53.050 0.047 0.000 0.834 17 N CB 0.314 38.803 38.487 0.003 0.000 1.014 17 N HN 0.241 nan 8.380 nan 0.000 0.491 18 G N -0.883 108.021 108.800 0.174 0.000 2.718 18 G HA2 0.452 4.411 3.960 -0.003 0.000 0.295 18 G HA3 0.452 4.411 3.960 -0.003 0.000 0.295 18 G C -1.312 173.745 174.900 0.261 0.000 1.421 18 G CA -0.444 44.783 45.100 0.213 0.000 0.902 18 G HN 0.075 nan 8.290 nan 0.000 0.501 19 S N 0.139 115.959 115.700 0.201 0.000 2.617 19 S HA 0.425 4.894 4.470 -0.003 0.000 0.269 19 S C 0.636 175.196 174.600 -0.066 0.000 1.292 19 S CA -0.552 57.721 58.200 0.122 0.000 1.010 19 S CB 0.748 64.001 63.200 0.089 0.000 0.944 19 S HN 0.413 nan 8.310 nan 0.000 0.536 20 I N 3.289 123.671 120.570 -0.314 0.000 2.556 20 I HA 0.183 4.352 4.170 -0.003 0.000 0.284 20 I C 0.582 176.577 176.117 -0.203 0.000 1.114 20 I CA 0.248 61.194 61.300 -0.591 0.000 1.418 20 I CB -0.619 36.889 38.000 -0.820 0.000 1.394 20 I HN 0.769 nan 8.210 nan 0.000 0.552 21 H N 4.330 123.479 119.070 0.132 0.000 2.896 21 H HA 0.532 5.086 4.556 -0.003 0.000 0.318 21 H C 0.574 175.885 175.328 -0.028 0.000 1.409 21 H CA -0.998 55.021 56.048 -0.049 0.000 1.328 21 H CB 0.424 30.050 29.762 -0.226 0.000 1.940 21 H HN 0.304 nan 8.280 nan 0.000 0.665 22 L N -0.174 121.142 121.223 0.155 0.000 2.189 22 L HA -0.112 4.227 4.340 -0.003 0.000 0.214 22 L C 2.382 179.366 176.870 0.191 0.000 1.097 22 L CA 1.630 56.526 54.840 0.094 0.000 0.764 22 L CB -0.792 41.291 42.059 0.041 0.000 0.900 22 L HN 0.969 nan 8.230 nan 0.000 0.436 23 G N -0.894 108.149 108.800 0.405 0.000 2.404 23 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.215 23 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.215 23 G C 1.161 176.119 174.900 0.098 0.000 1.174 23 G CA 0.754 45.999 45.100 0.242 0.000 0.780 23 G HN 0.411 nan 8.290 nan 0.000 0.537 24 H N -0.334 118.762 119.070 0.043 0.000 2.352 24 H HA -0.016 4.538 4.556 -0.003 0.000 0.299 24 H C 2.743 178.164 175.328 0.156 0.000 1.097 24 H CA 1.624 57.707 56.048 0.058 0.000 1.311 24 H CB -0.036 29.651 29.762 -0.125 0.000 1.377 24 H HN 0.142 nan 8.280 nan 0.000 0.504 25 M N -0.009 119.681 119.600 0.149 0.000 2.202 25 M HA -0.113 4.366 4.480 -0.003 0.000 0.262 25 M C 2.237 178.585 176.300 0.081 0.000 1.063 25 M CA 0.881 56.206 55.300 0.042 0.000 1.097 25 M CB -0.875 31.567 32.600 -0.264 0.000 1.382 25 M HN 0.296 nan 8.290 nan 0.000 0.413 26 L N 0.621 121.795 121.223 -0.081 0.000 2.012 26 L HA -0.185 4.154 4.340 -0.003 0.000 0.210 26 L C 2.345 179.022 176.870 -0.321 0.000 1.073 26 L CA 2.099 56.661 54.840 -0.463 0.000 0.748 26 L CB -0.793 40.837 42.059 -0.714 0.000 0.891 26 L HN 0.422 nan 8.230 nan 0.000 0.431 27 E N -1.649 118.369 120.200 -0.304 0.000 2.047 27 E HA -0.247 4.102 4.350 -0.003 0.000 0.191 27 E C 2.144 178.677 176.600 -0.112 0.000 0.987 27 E CA 1.260 57.499 56.400 -0.269 0.000 0.799 27 E CB -0.247 29.418 29.700 -0.058 0.000 0.752 27 E HN 0.679 nan 8.360 nan 0.000 0.449 28 H N -0.079 118.990 119.070 -0.001 0.000 2.423 28 H HA -0.061 4.493 4.556 -0.003 0.000 0.297 28 H C 2.317 177.658 175.328 0.022 0.000 1.075 28 H CA 1.284 57.347 56.048 0.026 0.000 1.342 28 H CB 0.144 29.880 29.762 -0.043 0.000 1.395 28 H HN 0.287 nan 8.280 nan 0.000 0.530 29 I N 0.740 121.388 120.570 0.130 0.000 2.286 29 I HA -0.248 3.921 4.170 -0.003 0.000 0.245 29 I C 2.860 179.021 176.117 0.073 0.000 1.104 29 I CA 0.907 62.283 61.300 0.127 0.000 1.397 29 I CB -0.215 37.911 38.000 0.210 0.000 1.072 29 I HN 0.225 nan 8.210 nan 0.000 0.417 30 Q N 1.271 121.084 119.800 0.022 0.000 2.061 30 Q HA -0.258 4.081 4.340 -0.003 0.000 0.204 30 Q C 2.306 178.187 176.000 -0.199 0.000 0.984 30 Q CA 2.205 58.042 55.803 0.057 0.000 0.846 30 Q CB -0.115 28.585 28.738 -0.062 0.000 0.902 30 Q HN 0.535 nan 8.270 nan 0.000 0.421 31 A N 0.570 123.015 122.820 -0.625 0.000 1.902 31 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 31 A C 1.715 178.934 177.584 -0.610 0.000 1.181 31 A CA 1.840 53.177 52.037 -1.166 0.000 0.623 31 A CB -0.818 17.625 19.000 -0.929 0.000 0.818 31 A HN 0.621 nan 8.150 nan 0.000 0.443 32 D N -0.679 119.547 120.400 -0.290 0.000 2.117 32 D HA -0.114 4.524 4.640 -0.003 0.000 0.197 32 D C 1.783 177.989 176.300 -0.157 0.000 0.987 32 D CA 1.411 55.299 54.000 -0.186 0.000 0.829 32 D CB -0.033 40.803 40.800 0.060 0.000 0.961 32 D HN 0.138 nan 8.370 nan 0.000 0.460 33 V N -0.323 119.525 119.914 -0.110 0.000 2.295 33 V HA -0.193 3.925 4.120 -0.003 0.000 0.246 33 V C 1.958 177.944 176.094 -0.180 0.000 1.049 33 V CA 1.729 63.885 62.300 -0.240 0.000 1.024 33 V CB -0.695 30.881 31.823 -0.412 0.000 0.648 33 V HN 0.427 nan 8.190 nan 0.000 0.447 34 W N 0.293 121.524 121.300 -0.116 0.000 2.355 34 W HA -0.169 4.489 4.660 -0.003 0.000 0.309 34 W C 2.398 178.888 176.519 -0.048 0.000 1.206 34 W CA 1.988 59.353 57.345 0.033 0.000 1.284 34 W CB -0.419 29.150 29.460 0.182 0.000 1.145 34 W HN 0.015 nan 8.180 nan 0.000 0.502 35 V N 0.927 120.815 119.914 -0.044 0.000 2.295 35 V HA -0.324 3.794 4.120 -0.003 0.000 0.246 35 V C 2.426 178.406 176.094 -0.190 0.000 1.049 35 V CA 2.322 64.507 62.300 -0.191 0.000 1.024 35 V CB -0.805 30.745 31.823 -0.456 0.000 0.648 35 V HN 0.139 nan 8.190 nan 0.000 0.447 36 R N -1.348 119.051 120.500 -0.169 0.000 2.096 36 R HA -0.194 4.145 4.340 -0.003 0.000 0.235 36 R C 2.309 178.493 176.300 -0.193 0.000 1.127 36 R CA 2.002 58.016 56.100 -0.144 0.000 0.968 36 R CB -0.482 29.743 30.300 -0.125 0.000 0.861 36 R HN 0.694 nan 8.270 nan 0.000 0.440 37 Y N 1.621 121.696 120.300 -0.375 0.000 2.200 37 Y HA -0.227 4.321 4.550 -0.003 0.000 0.290 37 Y C 2.324 177.978 175.900 -0.410 0.000 1.137 37 Y CA 1.329 59.168 58.100 -0.434 0.000 1.163 37 Y CB 0.111 38.247 38.460 -0.541 0.000 0.988 37 Y HN -0.035 nan 8.280 nan 0.000 0.518 38 Q N 0.684 120.156 119.800 -0.548 0.000 2.124 38 Q HA -0.185 4.154 4.340 -0.003 0.000 0.202 38 Q C 2.255 178.037 176.000 -0.362 0.000 0.977 38 Q CA 1.749 57.251 55.803 -0.501 0.000 0.850 38 Q CB -0.408 28.062 28.738 -0.447 0.000 0.901 38 Q HN 0.583 nan 8.270 nan 0.000 0.429 39 R N -0.196 120.143 120.500 -0.269 0.000 2.092 39 R HA 0.033 4.371 4.340 -0.003 0.000 0.231 39 R C 2.350 178.507 176.300 -0.239 0.000 1.119 39 R CA 0.988 56.980 56.100 -0.180 0.000 0.970 39 R CB -0.218 30.027 30.300 -0.092 0.000 0.864 39 R HN 0.274 nan 8.270 nan 0.000 0.440 40 M N 0.144 119.561 119.600 -0.307 0.000 2.279 40 M HA -0.095 4.383 4.480 -0.003 0.000 0.264 40 M C 1.238 177.315 176.300 -0.371 0.000 1.062 40 M CA 1.279 56.425 55.300 -0.257 0.000 1.099 40 M CB 0.103 32.592 32.600 -0.184 0.000 1.394 40 M HN -0.091 nan 8.290 nan 0.000 0.426 41 R N 0.000 120.120 120.500 -0.633 0.000 2.320 41 R HA 0.201 4.539 4.340 -0.003 0.000 0.211 41 R C 1.138 177.040 176.300 -0.663 0.000 0.931 41 R CA 0.505 56.187 56.100 -0.697 0.000 1.071 41 R CB -0.740 29.019 30.300 -0.902 0.000 1.025 41 R HN 0.562 nan 8.270 nan 0.000 0.495 42 G N 0.648 109.168 108.800 -0.466 0.000 2.157 42 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.248 42 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.248 42 G C -0.140 174.590 174.900 -0.284 0.000 0.979 42 G CA 0.234 45.138 45.100 -0.328 0.000 0.650 42 G HN 0.527 nan 8.290 nan 0.000 0.529 43 H N 0.129 119.126 119.070 -0.120 0.000 2.547 43 H HA 0.509 5.063 4.556 -0.002 0.000 0.362 43 H C 0.474 175.789 175.328 -0.022 0.000 1.181 43 H CA -0.001 56.003 56.048 -0.074 0.000 1.376 43 H CB 0.948 30.647 29.762 -0.105 0.000 1.488 43 H HN 0.307 nan 8.280 nan 0.000 0.583 44 E N 2.021 122.325 120.200 0.172 0.000 2.105 44 E HA 0.244 4.592 4.350 -0.003 0.000 0.285 44 E C -1.294 175.420 176.600 0.189 0.000 1.055 44 E CA -0.471 56.025 56.400 0.160 0.000 0.843 44 E CB 0.411 30.218 29.700 0.178 0.000 1.067 44 E HN 0.245 nan 8.360 nan 0.000 0.398 45 V N 4.983 124.997 119.914 0.167 0.000 2.555 45 V HA 0.368 4.486 4.120 -0.003 0.000 0.302 45 V C -0.249 175.970 176.094 0.208 0.000 1.038 45 V CA -1.037 61.370 62.300 0.178 0.000 0.887 45 V CB 1.960 33.852 31.823 0.114 0.000 0.991 45 V HN 0.681 nan 8.190 nan 0.000 0.434 46 N N 3.299 122.130 118.700 0.219 0.000 2.531 46 N HA 0.344 5.082 4.740 -0.003 0.000 0.268 46 N C -1.528 174.180 175.510 0.330 0.000 1.023 46 N CA -0.356 52.838 53.050 0.240 0.000 0.896 46 N CB 1.857 40.423 38.487 0.132 0.000 1.233 46 N HN 0.585 nan 8.380 nan 0.000 0.512 47 F N 4.786 124.854 119.950 0.198 0.000 2.375 47 F HA 0.458 4.982 4.527 -0.004 0.000 0.362 47 F C -0.611 175.357 175.800 0.281 0.000 1.129 47 F CA -1.234 56.907 58.000 0.234 0.000 1.154 47 F CB 0.200 39.320 39.000 0.200 0.000 1.205 47 F HN 0.266 nan 8.300 nan 0.000 0.513 48 I N 5.956 126.791 120.570 0.441 0.000 2.474 48 I HA 0.442 4.610 4.170 -0.003 0.000 0.294 48 I C -0.183 175.972 176.117 0.064 0.000 1.005 48 I CA -0.429 61.001 61.300 0.216 0.000 1.113 48 I CB 1.052 39.208 38.000 0.260 0.000 1.289 48 I HN 0.540 nan 8.210 nan 0.000 0.436 49 C N 3.305 122.494 119.300 -0.186 0.000 3.316 49 C HA 1.001 5.460 4.460 -0.003 0.000 0.360 49 C C -0.094 174.471 174.990 -0.709 0.000 1.560 49 C CA -0.521 58.245 59.018 -0.420 0.000 1.229 49 C CB 1.701 29.091 27.740 -0.584 0.000 1.823 49 C HN 0.995 nan 8.230 nan 0.000 0.440 50 A N 0.104 122.368 122.820 -0.926 0.000 2.515 50 A HA 0.667 4.986 4.320 -0.003 0.000 0.292 50 A C -2.413 174.813 177.584 -0.597 0.000 1.065 50 A CA -0.281 51.238 52.037 -0.863 0.000 0.641 50 A CB 0.657 19.441 19.000 -0.360 0.000 1.306 50 A HN 0.750 nan 8.150 nan 0.000 0.441 51 D N 0.654 120.901 120.400 -0.255 0.000 2.177 51 D HA 0.483 5.121 4.640 -0.003 0.000 0.247 51 D C -1.122 175.104 176.300 -0.123 0.000 1.063 51 D CA 0.504 54.506 54.000 0.003 0.000 0.867 51 D CB 1.360 42.261 40.800 0.167 0.000 1.168 51 D HN 0.394 nan 8.370 nan 0.000 0.445 52 D N 2.004 122.326 120.400 -0.130 0.000 2.393 52 D HA 0.307 4.945 4.640 -0.003 0.000 0.232 52 D C -0.147 176.117 176.300 -0.060 0.000 1.192 52 D CA -0.325 53.545 54.000 -0.216 0.000 0.882 52 D CB 0.836 41.380 40.800 -0.427 0.000 1.038 52 D HN 0.331 nan 8.370 nan 0.000 0.499 53 A N 3.966 126.679 122.820 -0.179 0.000 2.387 53 A HA 0.130 4.449 4.320 -0.003 0.000 0.234 53 A C 0.431 178.020 177.584 0.009 0.000 1.253 53 A CA 0.036 52.027 52.037 -0.077 0.000 0.894 53 A CB -0.096 18.873 19.000 -0.052 0.000 0.963 53 A HN 0.651 nan 8.150 nan 0.000 0.508 54 H N -1.466 117.524 119.070 -0.134 0.000 2.615 54 H HA 0.618 5.170 4.556 -0.005 0.000 0.346 54 H C 0.609 175.795 175.328 -0.237 0.000 1.200 54 H CA -0.248 55.642 56.048 -0.263 0.000 1.264 54 H CB 1.523 31.035 29.762 -0.416 0.000 1.699 54 H HN 0.530 nan 8.280 nan 0.000 0.567 55 G N -0.442 108.158 108.800 -0.333 0.000 2.406 55 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.680 55 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.680 55 G C 0.485 175.114 174.900 -0.451 0.000 1.338 55 G CA -0.211 44.646 45.100 -0.405 0.000 0.941 55 G HN 0.539 nan 8.290 nan 0.000 0.633 56 T N 1.563 115.966 114.554 -0.251 0.000 2.746 56 T HA -0.045 4.304 4.350 -0.003 0.000 0.267 56 T C -0.077 174.523 174.700 -0.168 0.000 1.039 56 T CA 2.517 64.512 62.100 -0.176 0.000 1.142 56 T CB -0.714 68.155 68.868 0.002 0.000 0.866 56 T HN 0.366 nan 8.240 nan 0.000 0.444 57 P HA 0.013 nan 4.420 nan 0.000 0.215 57 P C 1.443 178.712 177.300 -0.052 0.000 1.153 57 P CA 0.914 64.054 63.100 0.068 0.000 0.853 57 P CB -0.128 31.627 31.700 0.091 0.000 0.788 58 I N -1.703 118.802 120.570 -0.110 0.000 2.252 58 I HA -0.221 3.948 4.170 -0.003 0.000 0.245 58 I C 2.492 178.484 176.117 -0.208 0.000 1.102 58 I CA 1.335 62.556 61.300 -0.133 0.000 1.385 58 I CB -0.433 37.515 38.000 -0.087 0.000 1.064 58 I HN -0.030 nan 8.210 nan 0.000 0.414 59 M N 0.812 120.275 119.600 -0.228 0.000 2.080 59 M HA -0.244 4.234 4.480 -0.003 0.000 0.260 59 M C 2.279 178.445 176.300 -0.224 0.000 1.068 59 M CA 2.005 57.145 55.300 -0.267 0.000 1.109 59 M CB -0.047 32.408 32.600 -0.242 0.000 1.342 59 M HN 0.180 nan 8.290 nan 0.000 0.405 60 L N -0.029 121.072 121.223 -0.202 0.000 2.093 60 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 60 L C 2.601 179.404 176.870 -0.112 0.000 1.085 60 L CA 1.382 56.120 54.840 -0.171 0.000 0.755 60 L CB -0.771 41.154 42.059 -0.223 0.000 0.904 60 L HN 0.383 nan 8.230 nan 0.000 0.435 61 K N 0.552 120.895 120.400 -0.094 0.000 2.057 61 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 61 K C 2.152 178.690 176.600 -0.103 0.000 1.049 61 K CA 1.377 57.621 56.287 -0.071 0.000 0.931 61 K CB -0.075 32.390 32.500 -0.059 0.000 0.714 61 K HN 0.257 nan 8.250 nan 0.000 0.440 62 A N 1.111 123.836 122.820 -0.157 0.000 1.902 62 A HA -0.209 4.110 4.320 -0.003 0.000 0.217 62 A C 2.012 179.511 177.584 -0.142 0.000 1.181 62 A CA 1.508 53.438 52.037 -0.178 0.000 0.623 62 A CB -0.511 18.323 19.000 -0.278 0.000 0.818 62 A HN 0.481 nan 8.150 nan 0.000 0.443 63 Q N -0.737 118.980 119.800 -0.139 0.000 2.124 63 Q HA -0.234 4.105 4.340 -0.003 0.000 0.202 63 Q C 2.285 178.237 176.000 -0.080 0.000 0.977 63 Q CA 1.688 57.425 55.803 -0.109 0.000 0.850 63 Q CB -0.209 28.463 28.738 -0.109 0.000 0.901 63 Q HN 0.781 nan 8.270 nan 0.000 0.429 64 Q N 0.276 120.033 119.800 -0.071 0.000 2.124 64 Q HA -0.096 4.242 4.340 -0.003 0.000 0.202 64 Q C 1.908 177.880 176.000 -0.046 0.000 0.977 64 Q CA 0.912 56.687 55.803 -0.047 0.000 0.850 64 Q CB 0.027 28.746 28.738 -0.031 0.000 0.901 64 Q HN 0.372 nan 8.270 nan 0.000 0.429 65 L N -0.776 120.412 121.223 -0.059 0.000 2.478 65 L HA 0.069 4.408 4.340 -0.003 0.000 0.223 65 L C 1.107 177.943 176.870 -0.057 0.000 1.140 65 L CA 0.426 55.233 54.840 -0.055 0.000 0.842 65 L CB -0.211 41.809 42.059 -0.065 0.000 0.953 65 L HN 0.443 nan 8.230 nan 0.000 0.452 66 G N 1.535 110.297 108.800 -0.063 0.000 2.176 66 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.252 66 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.252 66 G C 0.178 175.039 174.900 -0.065 0.000 1.024 66 G CA 0.665 45.730 45.100 -0.059 0.000 0.755 66 G HN 0.495 nan 8.290 nan 0.000 0.507 67 I N -2.971 117.549 120.570 -0.084 0.000 3.002 67 I HA 0.855 5.023 4.170 -0.003 0.000 0.310 67 I C 0.584 176.625 176.117 -0.125 0.000 1.087 67 I CA -0.716 60.530 61.300 -0.091 0.000 1.017 67 I CB 1.833 39.780 38.000 -0.088 0.000 1.226 67 I HN 0.206 nan 8.210 nan 0.000 0.443 68 T N -0.225 114.254 114.554 -0.124 0.000 2.898 68 T HA 0.293 4.641 4.350 -0.003 0.000 0.301 68 T C -1.510 173.030 174.700 -0.266 0.000 1.049 68 T CA -1.178 60.822 62.100 -0.166 0.000 1.095 68 T CB 0.737 69.538 68.868 -0.112 0.000 0.976 68 T HN 0.623 nan 8.240 nan 0.000 0.539 69 P HA -0.077 nan 4.420 nan 0.000 0.218 69 P C 1.019 177.978 177.300 -0.569 0.000 1.149 69 P CA 1.058 63.708 63.100 -0.750 0.000 0.817 69 P CB 0.190 30.925 31.700 -1.608 0.000 0.785 70 E N 0.231 120.221 120.200 -0.350 0.000 2.077 70 E HA -0.202 4.146 4.350 -0.003 0.000 0.193 70 E C 2.410 178.964 176.600 -0.077 0.000 0.989 70 E CA 1.208 57.556 56.400 -0.087 0.000 0.800 70 E CB -0.774 28.956 29.700 0.050 0.000 0.746 70 E HN 0.355 nan 8.360 nan 0.000 0.452 71 Q N -0.070 119.670 119.800 -0.101 0.000 2.046 71 Q HA -0.174 4.164 4.340 -0.003 0.000 0.200 71 Q C 2.220 178.161 176.000 -0.098 0.000 0.975 71 Q CA 1.486 57.242 55.803 -0.078 0.000 0.836 71 Q CB -0.101 28.592 28.738 -0.075 0.000 0.896 71 Q HN 0.343 nan 8.270 nan 0.000 0.428 72 M N 0.731 120.246 119.600 -0.142 0.000 2.086 72 M HA -0.172 4.306 4.480 -0.003 0.000 0.261 72 M C 2.136 178.356 176.300 -0.134 0.000 1.067 72 M CA 1.748 56.962 55.300 -0.142 0.000 1.116 72 M CB -0.232 32.262 32.600 -0.177 0.000 1.348 72 M HN 0.458 nan 8.290 nan 0.000 0.407 73 I N -2.407 118.080 120.570 -0.139 0.000 2.493 73 I HA 0.009 4.177 4.170 -0.003 0.000 0.254 73 I C 2.112 178.185 176.117 -0.073 0.000 1.160 73 I CA 1.471 62.714 61.300 -0.094 0.000 1.445 73 I CB -1.371 36.609 38.000 -0.034 0.000 1.086 73 I HN 0.296 nan 8.210 nan 0.000 0.433 74 G N 1.191 109.957 108.800 -0.055 0.000 2.402 74 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.216 74 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.216 74 G C 1.510 176.371 174.900 -0.065 0.000 1.162 74 G CA 0.707 45.785 45.100 -0.037 0.000 0.777 74 G HN 0.549 nan 8.290 nan 0.000 0.539 75 E N -0.539 119.612 120.200 -0.082 0.000 2.072 75 E HA -0.100 4.249 4.350 -0.003 0.000 0.191 75 E C 2.317 178.832 176.600 -0.142 0.000 0.985 75 E CA 1.074 57.419 56.400 -0.093 0.000 0.801 75 E CB -0.166 29.484 29.700 -0.084 0.000 0.750 75 E HN 0.382 nan 8.360 nan 0.000 0.452 76 M N 0.679 120.163 119.600 -0.193 0.000 2.319 76 M HA -0.067 4.411 4.480 -0.003 0.000 0.265 76 M C 2.206 178.214 176.300 -0.486 0.000 1.068 76 M CA 1.133 56.222 55.300 -0.353 0.000 1.118 76 M CB -0.143 32.231 32.600 -0.376 0.000 1.395 76 M HN -0.051 nan 8.290 nan 0.000 0.435 77 S N -0.454 115.089 115.700 -0.262 0.000 2.368 77 S HA -0.178 4.290 4.470 -0.003 0.000 0.225 77 S C 1.914 176.438 174.600 -0.127 0.000 1.030 77 S CA 1.307 59.428 58.200 -0.133 0.000 0.999 77 S CB -0.207 62.987 63.200 -0.010 0.000 0.844 77 S HN 0.589 nan 8.310 nan 0.000 0.459 78 Q N 0.859 120.591 119.800 -0.113 0.000 2.084 78 Q HA -0.100 4.239 4.340 -0.003 0.000 0.202 78 Q C 2.184 178.121 176.000 -0.106 0.000 0.978 78 Q CA 1.557 57.308 55.803 -0.088 0.000 0.844 78 Q CB -0.608 28.093 28.738 -0.061 0.000 0.898 78 Q HN 0.802 nan 8.270 nan 0.000 0.426 79 E N 0.089 120.206 120.200 -0.138 0.000 2.051 79 E HA -0.209 4.139 4.350 -0.003 0.000 0.192 79 E C 1.753 178.290 176.600 -0.105 0.000 0.991 79 E CA 0.958 57.289 56.400 -0.115 0.000 0.799 79 E CB -0.053 29.573 29.700 -0.123 0.000 0.748 79 E HN 0.568 nan 8.360 nan 0.000 0.449 80 H N -0.074 118.841 119.070 -0.258 0.000 2.319 80 H HA -0.112 4.442 4.556 -0.003 0.000 0.299 80 H C 2.418 177.443 175.328 -0.504 0.000 1.092 80 H CA 1.363 57.134 56.048 -0.461 0.000 1.302 80 H CB 0.077 29.647 29.762 -0.320 0.000 1.373 80 H HN 0.279 nan 8.280 nan 0.000 0.497 81 Q N -0.156 119.516 119.800 -0.214 0.000 2.170 81 Q HA -0.110 4.229 4.340 -0.003 0.000 0.203 81 Q C 2.208 178.179 176.000 -0.048 0.000 0.976 81 Q CA 1.587 57.274 55.803 -0.192 0.000 0.858 81 Q CB 0.089 28.679 28.738 -0.248 0.000 0.907 81 Q HN 0.405 nan 8.270 nan 0.000 0.433 82 T N 1.025 115.539 114.554 -0.067 0.000 2.777 82 T HA -0.125 4.223 4.350 -0.003 0.000 0.266 82 T C 1.085 175.784 174.700 -0.002 0.000 1.040 82 T CA 1.370 63.457 62.100 -0.022 0.000 1.141 82 T CB -0.196 68.653 68.868 -0.032 0.000 0.868 82 T HN 0.244 nan 8.240 nan 0.000 0.444 83 D N 0.660 121.014 120.400 -0.078 0.000 2.097 83 D HA -0.006 4.633 4.640 -0.003 0.000 0.197 83 D C 1.871 178.247 176.300 0.127 0.000 0.984 83 D CA 0.973 54.953 54.000 -0.034 0.000 0.826 83 D CB -0.517 40.144 40.800 -0.232 0.000 0.973 83 D HN 0.426 nan 8.370 nan 0.000 0.460 84 F N 1.375 121.382 119.950 0.095 0.000 2.171 84 F HA -0.161 4.364 4.527 -0.003 0.000 0.300 84 F C 2.539 178.443 175.800 0.174 0.000 1.090 84 F CA 0.670 58.755 58.000 0.141 0.000 1.293 84 F CB -0.113 38.987 39.000 0.167 0.000 1.013 84 F HN -0.061 nan 8.300 nan 0.000 0.486 85 A N 0.346 123.344 122.820 0.297 0.000 1.969 85 A HA -0.066 4.252 4.320 -0.003 0.000 0.218 85 A C 2.437 180.112 177.584 0.151 0.000 1.169 85 A CA 1.574 53.726 52.037 0.191 0.000 0.635 85 A CB -1.493 17.583 19.000 0.126 0.000 0.810 85 A HN 0.397 nan 8.150 nan 0.000 0.445 86 G N -1.895 106.988 108.800 0.138 0.000 2.470 86 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.220 86 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.220 86 G C 0.974 175.831 174.900 -0.071 0.000 1.121 86 G CA 0.776 45.888 45.100 0.020 0.000 0.766 86 G HN 0.462 nan 8.290 nan 0.000 0.553 87 F N 0.218 120.249 119.950 0.135 0.000 2.664 87 F HA 0.253 4.779 4.527 -0.002 0.000 0.303 87 F C 0.781 176.653 175.800 0.120 0.000 1.092 87 F CA -0.530 57.556 58.000 0.143 0.000 1.305 87 F CB -0.292 38.803 39.000 0.159 0.000 1.054 87 F HN 0.097 nan 8.300 nan 0.000 0.565 88 N N 0.901 119.730 118.700 0.215 0.000 2.740 88 N HA -0.177 4.561 4.740 -0.003 0.000 0.248 88 N C -0.971 174.606 175.510 0.111 0.000 1.062 88 N CA -0.062 53.073 53.050 0.142 0.000 0.704 88 N CB -1.004 37.554 38.487 0.117 0.000 0.968 88 N HN -0.012 nan 8.380 nan 0.000 0.547 89 I N 1.207 121.819 120.570 0.071 0.000 2.363 89 I HA 0.027 4.196 4.170 -0.003 0.000 0.292 89 I C 1.224 177.150 176.117 -0.320 0.000 1.075 89 I CA 0.043 61.256 61.300 -0.145 0.000 1.333 89 I CB 0.391 38.168 38.000 -0.372 0.000 1.415 89 I HN 0.246 nan 8.210 nan 0.000 0.502 90 S N 6.281 121.944 115.700 -0.063 0.000 3.544 90 S HA 0.153 4.621 4.470 -0.003 0.000 0.227 90 S C 0.057 174.719 174.600 0.104 0.000 1.387 90 S CA -0.574 57.657 58.200 0.051 0.000 1.182 90 S CB -1.211 62.076 63.200 0.146 0.000 1.243 90 S HN 0.347 nan 8.310 nan 0.000 0.467 91 Y N 1.137 121.425 120.300 -0.019 0.000 2.702 91 Y HA 0.075 4.624 4.550 -0.002 0.000 0.336 91 Y C 1.445 177.385 175.900 0.066 0.000 1.235 91 Y CA -0.318 57.677 58.100 -0.175 0.000 1.492 91 Y CB 0.362 38.703 38.460 -0.197 0.000 1.308 91 Y HN 0.331 nan 8.280 nan 0.000 0.589 92 D N 0.675 121.248 120.400 0.289 0.000 2.305 92 D HA -0.023 4.615 4.640 -0.003 0.000 0.206 92 D C -0.110 176.306 176.300 0.194 0.000 0.974 92 D CA 0.964 55.105 54.000 0.235 0.000 0.871 92 D CB 0.229 41.181 40.800 0.253 0.000 0.947 92 D HN 0.504 nan 8.370 nan 0.000 0.516 93 N N -0.784 118.033 118.700 0.194 0.000 2.516 93 N HA 0.093 4.831 4.740 -0.003 0.000 0.268 93 N C -2.199 173.357 175.510 0.077 0.000 1.096 93 N CA -0.494 52.635 53.050 0.132 0.000 0.954 93 N CB 1.278 39.816 38.487 0.085 0.000 1.676 93 N HN -0.155 nan 8.380 nan 0.000 0.490 94 Y N 2.764 123.035 120.300 -0.048 0.000 2.363 94 Y HA 0.415 4.965 4.550 -0.000 0.000 0.325 94 Y C -0.490 175.427 175.900 0.029 0.000 0.984 94 Y CA -0.410 57.597 58.100 -0.155 0.000 1.248 94 Y CB 0.372 38.658 38.460 -0.289 0.000 1.116 94 Y HN 0.760 nan 8.280 nan 0.000 0.470 95 H N 1.769 120.722 119.070 -0.195 0.000 3.463 95 H HA 0.714 5.267 4.556 -0.005 0.000 0.213 95 H C -0.944 174.323 175.328 -0.103 0.000 1.629 95 H CA -0.398 55.604 56.048 -0.077 0.000 1.681 95 H CB 1.780 31.499 29.762 -0.071 0.000 1.239 95 H HN 0.441 nan 8.280 nan 0.000 0.948 96 S N -1.461 114.004 115.700 -0.392 0.000 2.546 96 S HA 0.252 4.720 4.470 -0.003 0.000 0.274 96 S C 0.560 174.989 174.600 -0.285 0.000 1.121 96 S CA -0.020 57.999 58.200 -0.301 0.000 0.887 96 S CB 0.807 63.856 63.200 -0.253 0.000 1.094 96 S HN 0.788 nan 8.310 nan 0.000 0.474 97 T N 0.467 114.862 114.554 -0.266 0.000 3.035 97 T HA -0.002 4.346 4.350 -0.003 0.000 0.268 97 T C 0.716 175.230 174.700 -0.310 0.000 1.109 97 T CA 1.107 63.033 62.100 -0.291 0.000 1.119 97 T CB -0.511 68.093 68.868 -0.439 0.000 0.900 97 T HN 0.669 nan 8.240 nan 0.000 0.503 98 H N 2.253 121.078 119.070 -0.408 0.000 2.788 98 H HA 0.559 5.113 4.556 -0.003 0.000 0.254 98 H C -0.314 175.008 175.328 -0.010 0.000 1.541 98 H CA -0.596 55.339 56.048 -0.189 0.000 1.295 98 H CB -0.388 29.303 29.762 -0.118 0.000 1.592 98 H HN 0.438 nan 8.280 nan 0.000 0.545 99 S N 1.762 117.438 115.700 -0.041 0.000 2.607 99 S HA 0.243 4.711 4.470 -0.003 0.000 0.273 99 S C 0.556 175.144 174.600 -0.021 0.000 1.148 99 S CA -1.006 57.138 58.200 -0.094 0.000 0.833 99 S CB 1.665 64.760 63.200 -0.174 0.000 1.130 99 S HN 0.350 nan 8.310 nan 0.000 0.470 100 E N 1.104 121.278 120.200 -0.043 0.000 2.150 100 E HA -0.104 4.244 4.350 -0.003 0.000 0.193 100 E C 1.401 177.939 176.600 -0.103 0.000 0.985 100 E CA 1.414 57.760 56.400 -0.091 0.000 0.814 100 E CB -0.254 29.408 29.700 -0.063 0.000 0.752 100 E HN 0.756 nan 8.360 nan 0.000 0.466 101 E N 0.860 121.043 120.200 -0.028 0.000 2.077 101 E HA -0.158 4.191 4.350 -0.003 0.000 0.193 101 E C 1.863 178.411 176.600 -0.087 0.000 0.989 101 E CA 1.106 57.466 56.400 -0.067 0.000 0.800 101 E CB -0.222 29.462 29.700 -0.026 0.000 0.746 101 E HN 0.086 nan 8.360 nan 0.000 0.452 102 N N 0.391 119.083 118.700 -0.014 0.000 2.270 102 N HA -0.115 4.623 4.740 -0.003 0.000 0.181 102 N C 1.602 176.999 175.510 -0.188 0.000 1.016 102 N CA 0.888 53.949 53.050 0.019 0.000 0.870 102 N CB 0.056 38.665 38.487 0.203 0.000 0.979 102 N HN 0.039 nan 8.380 nan 0.000 0.431 103 R N 0.327 120.493 120.500 -0.557 0.000 2.073 103 R HA -0.082 4.256 4.340 -0.003 0.000 0.234 103 R C 1.934 177.920 176.300 -0.524 0.000 1.134 103 R CA 1.546 56.926 56.100 -1.200 0.000 0.952 103 R CB -0.103 29.569 30.300 -1.047 0.000 0.850 103 R HN 0.387 nan 8.270 nan 0.000 0.433 104 Q N 0.134 119.749 119.800 -0.309 0.000 2.079 104 Q HA -0.127 4.211 4.340 -0.003 0.000 0.200 104 Q C 2.280 178.203 176.000 -0.128 0.000 0.974 104 Q CA 1.455 57.150 55.803 -0.182 0.000 0.840 104 Q CB -0.022 28.629 28.738 -0.146 0.000 0.898 104 Q HN 0.381 nan 8.270 nan 0.000 0.430 105 L N -0.031 121.109 121.223 -0.137 0.000 2.093 105 L HA -0.144 4.195 4.340 -0.003 0.000 0.208 105 L C 2.413 179.238 176.870 -0.076 0.000 1.085 105 L CA 0.705 55.490 54.840 -0.092 0.000 0.755 105 L CB -0.209 41.770 42.059 -0.135 0.000 0.904 105 L HN 0.125 nan 8.230 nan 0.000 0.435 106 S N -0.410 115.217 115.700 -0.121 0.000 2.368 106 S HA -0.170 4.298 4.470 -0.003 0.000 0.224 106 S C 1.824 176.318 174.600 -0.176 0.000 1.029 106 S CA 1.166 59.261 58.200 -0.174 0.000 0.988 106 S CB -0.130 62.989 63.200 -0.134 0.000 0.838 106 S HN 0.441 nan 8.310 nan 0.000 0.462 107 E N 0.619 120.785 120.200 -0.056 0.000 2.106 107 E HA -0.127 4.221 4.350 -0.003 0.000 0.192 107 E C 2.086 178.766 176.600 0.134 0.000 0.984 107 E CA 0.803 57.273 56.400 0.116 0.000 0.806 107 E CB -0.225 29.516 29.700 0.068 0.000 0.750 107 E HN 0.266 nan 8.360 nan 0.000 0.458 108 L N 1.174 122.439 121.223 0.070 0.000 1.994 108 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 108 L C 2.088 179.043 176.870 0.141 0.000 1.071 108 L CA 1.575 56.477 54.840 0.105 0.000 0.745 108 L CB -0.265 41.864 42.059 0.116 0.000 0.892 108 L HN 0.084 nan 8.230 nan 0.000 0.431 109 I N -1.538 119.114 120.570 0.137 0.000 2.226 109 I HA -0.331 3.838 4.170 -0.003 0.000 0.245 109 I C 2.417 178.608 176.117 0.123 0.000 1.100 109 I CA 1.655 63.045 61.300 0.151 0.000 1.374 109 I CB -0.457 37.597 38.000 0.091 0.000 1.057 109 I HN 0.397 nan 8.210 nan 0.000 0.413 110 Y N 1.943 122.225 120.300 -0.030 0.000 2.145 110 Y HA -0.335 4.275 4.550 0.100 0.000 0.286 110 Y C 2.859 178.835 175.900 0.126 0.000 1.145 110 Y CA 1.789 59.905 58.100 0.027 0.000 1.148 110 Y CB -0.519 37.955 38.460 0.023 0.000 0.981 110 Y HN 0.266 nan 8.280 nan 0.000 0.507 111 S N 0.202 115.937 115.700 0.059 0.000 2.368 111 S HA -0.227 4.241 4.470 -0.003 0.000 0.225 111 S C 2.058 176.636 174.600 -0.035 0.000 1.030 111 S CA 1.355 59.538 58.200 -0.029 0.000 0.999 111 S CB -0.591 62.658 63.200 0.082 0.000 0.844 111 S HN 0.570 nan 8.310 nan 0.000 0.459 112 R N 0.772 121.296 120.500 0.039 0.000 2.075 112 R HA 0.184 4.522 4.340 -0.003 0.000 0.232 112 R C 2.447 178.821 176.300 0.123 0.000 1.126 112 R CA 1.401 57.546 56.100 0.074 0.000 0.963 112 R CB -0.616 29.746 30.300 0.104 0.000 0.858 112 R HN 0.415 nan 8.270 nan 0.000 0.435 113 L N 0.737 122.053 121.223 0.155 0.000 2.083 113 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 113 L C 2.639 179.625 176.870 0.194 0.000 1.083 113 L CA 1.359 56.401 54.840 0.338 0.000 0.752 113 L CB -0.385 41.882 42.059 0.346 0.000 0.899 113 L HN 0.173 nan 8.230 nan 0.000 0.433 114 K N 0.446 120.809 120.400 -0.061 0.000 2.025 114 K HA -0.245 4.073 4.320 -0.003 0.000 0.207 114 K C 2.076 178.643 176.600 -0.055 0.000 1.049 114 K CA 1.627 57.849 56.287 -0.108 0.000 0.933 114 K CB 0.014 32.320 32.500 -0.323 0.000 0.714 114 K HN 0.242 nan 8.250 nan 0.000 0.438 115 E N 0.233 120.404 120.200 -0.048 0.000 2.153 115 E HA -0.160 4.189 4.350 -0.003 0.000 0.194 115 E C 1.049 177.601 176.600 -0.080 0.000 0.988 115 E CA 0.945 57.319 56.400 -0.043 0.000 0.811 115 E CB 0.127 29.816 29.700 -0.020 0.000 0.746 115 E HN 0.266 nan 8.360 nan 0.000 0.466 116 N N -0.239 118.404 118.700 -0.095 0.000 2.461 116 N HA 0.019 4.757 4.740 -0.003 0.000 0.188 116 N C 0.620 175.751 175.510 -0.632 0.000 1.134 116 N CA 0.952 53.840 53.050 -0.270 0.000 0.878 116 N CB 0.873 39.292 38.487 -0.113 0.000 0.972 116 N HN 0.334 nan 8.380 nan 0.000 0.456 117 G N 0.334 108.910 108.800 -0.375 0.000 2.147 117 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.244 117 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.244 117 G C 0.366 175.099 174.900 -0.278 0.000 1.005 117 G CA -0.144 44.761 45.100 -0.326 0.000 0.713 117 G HN 0.445 nan 8.290 nan 0.000 0.515 118 F N -0.161 119.888 119.950 0.165 0.000 2.693 118 F HA 0.446 4.957 4.527 -0.027 0.000 0.303 118 F C 0.838 176.818 175.800 0.301 0.000 1.097 118 F CA -0.508 57.637 58.000 0.242 0.000 1.330 118 F CB 0.527 39.797 39.000 0.451 0.000 1.067 118 F HN 0.037 nan 8.300 nan 0.000 0.565 119 I N 1.956 122.747 120.570 0.368 0.000 2.406 119 I HA 0.294 4.462 4.170 -0.003 0.000 0.290 119 I C -0.318 175.979 176.117 0.301 0.000 0.999 119 I CA -0.819 60.718 61.300 0.396 0.000 1.124 119 I CB 1.378 39.590 38.000 0.353 0.000 1.289 119 I HN -0.063 nan 8.210 nan 0.000 0.441 120 K N 5.326 125.924 120.400 0.331 0.000 2.208 120 K HA 0.517 4.836 4.320 -0.003 0.000 0.247 120 K C -0.622 176.098 176.600 0.201 0.000 0.953 120 K CA -0.748 55.665 56.287 0.210 0.000 0.837 120 K CB 2.165 34.755 32.500 0.150 0.000 1.131 120 K HN 0.489 nan 8.250 nan 0.000 0.431 121 N N 1.277 120.001 118.700 0.038 0.000 2.342 121 N HA 0.418 5.156 4.740 -0.003 0.000 0.293 121 N C -0.902 174.591 175.510 -0.028 0.000 1.026 121 N CA -0.643 52.350 53.050 -0.094 0.000 0.857 121 N CB 2.003 40.348 38.487 -0.237 0.000 1.256 121 N HN 0.328 nan 8.380 nan 0.000 0.484 122 R N 1.082 121.619 120.500 0.062 0.000 2.594 122 R HA 0.283 4.621 4.340 -0.003 0.000 0.265 122 R C -1.505 174.867 176.300 0.119 0.000 1.070 122 R CA -0.447 55.667 56.100 0.024 0.000 0.909 122 R CB 1.596 31.793 30.300 -0.171 0.000 1.243 122 R HN 0.387 nan 8.270 nan 0.000 0.455 123 T N 5.087 119.669 114.554 0.046 0.000 2.856 123 T HA 0.458 4.807 4.350 -0.003 0.000 0.292 123 T C 0.190 174.922 174.700 0.053 0.000 0.980 123 T CA -0.381 61.756 62.100 0.061 0.000 1.091 123 T CB 0.380 69.263 68.868 0.025 0.000 0.936 123 T HN 0.484 nan 8.240 nan 0.000 0.503 124 I N -0.882 119.717 120.570 0.049 0.000 3.108 124 I HA 0.849 5.018 4.170 -0.003 0.000 0.312 124 I C -0.414 175.694 176.117 -0.014 0.000 1.095 124 I CA -0.992 60.303 61.300 -0.007 0.000 1.000 124 I CB 2.393 40.337 38.000 -0.093 0.000 1.229 124 I HN 0.474 nan 8.210 nan 0.000 0.454 125 S N 1.983 117.682 115.700 -0.002 0.000 2.454 125 S HA 0.503 4.971 4.470 -0.003 0.000 0.306 125 S C -0.891 173.742 174.600 0.055 0.000 1.100 125 S CA -0.360 57.868 58.200 0.047 0.000 1.087 125 S CB 0.997 64.230 63.200 0.054 0.000 1.019 125 S HN 0.787 nan 8.310 nan 0.000 0.480 126 Q N 3.860 123.752 119.800 0.153 0.000 2.418 126 Q HA 0.452 4.790 4.340 -0.003 0.000 0.282 126 Q C -1.419 174.810 176.000 0.381 0.000 1.044 126 Q CA -0.804 55.124 55.803 0.209 0.000 0.813 126 Q CB 1.307 30.106 28.738 0.102 0.000 1.428 126 Q HN 0.719 nan 8.270 nan 0.000 0.402 127 L N 3.018 124.419 121.223 0.298 0.000 2.490 127 L HA 0.132 4.470 4.340 -0.003 0.000 0.274 127 L C -0.712 176.372 176.870 0.356 0.000 1.201 127 L CA 0.400 55.400 54.840 0.266 0.000 0.869 127 L CB 0.047 42.216 42.059 0.184 0.000 1.123 127 L HN 0.575 nan 8.230 nan 0.000 0.484 128 Y N 2.746 123.070 120.300 0.040 0.000 2.457 128 Y HA 0.255 4.803 4.550 -0.003 0.000 0.343 128 Y C -0.595 175.231 175.900 -0.122 0.000 0.994 128 Y CA -1.225 56.771 58.100 -0.174 0.000 1.031 128 Y CB 1.602 39.787 38.460 -0.459 0.000 1.246 128 Y HN 0.502 nan 8.280 nan 0.000 0.449 129 D N 8.194 128.228 120.400 -0.610 0.000 2.380 129 D HA 0.238 4.876 4.640 -0.003 0.000 0.230 129 D C -1.926 173.909 176.300 -0.773 0.000 1.154 129 D CA -2.455 51.256 54.000 -0.482 0.000 0.859 129 D CB 1.766 42.373 40.800 -0.322 0.000 1.045 129 D HN 0.406 nan 8.370 nan 0.000 0.495 130 P HA -0.065 nan 4.420 nan 0.000 0.229 130 P C 0.643 177.846 177.300 -0.161 0.000 1.160 130 P CA 0.781 63.751 63.100 -0.216 0.000 0.777 130 P CB 0.744 32.453 31.700 0.015 0.000 0.814 131 E N 0.563 120.665 120.200 -0.164 0.000 2.042 131 E HA -0.111 4.237 4.350 -0.003 0.000 0.189 131 E C 2.077 178.600 176.600 -0.129 0.000 0.974 131 E CA 0.824 57.159 56.400 -0.109 0.000 0.806 131 E CB -0.270 29.381 29.700 -0.082 0.000 0.769 131 E HN 0.070 nan 8.360 nan 0.000 0.451 132 K N 0.673 120.971 120.400 -0.170 0.000 2.097 132 K HA -0.082 4.236 4.320 -0.003 0.000 0.205 132 K C 0.807 177.296 176.600 -0.186 0.000 1.050 132 K CA 1.373 57.564 56.287 -0.160 0.000 0.938 132 K CB -0.239 32.159 32.500 -0.169 0.000 0.718 132 K HN 0.277 nan 8.250 nan 0.000 0.442 133 G N 1.009 109.619 108.800 -0.318 0.000 2.414 133 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.256 133 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.256 133 G C -0.262 174.461 174.900 -0.295 0.000 1.128 133 G CA 0.384 45.301 45.100 -0.305 0.000 0.944 133 G HN 0.498 nan 8.290 nan 0.000 0.500 134 M N -1.965 117.297 119.600 -0.565 0.000 2.534 134 M HA 0.802 5.281 4.480 -0.003 0.000 0.280 134 M C -1.073 175.067 176.300 -0.266 0.000 1.217 134 M CA -1.217 53.939 55.300 -0.240 0.000 0.893 134 M CB 1.231 33.763 32.600 -0.114 0.000 1.730 134 M HN -0.059 nan 8.290 nan 0.000 0.483 135 F N 2.075 122.128 119.950 0.172 0.000 2.459 135 F HA 0.501 5.028 4.527 -0.001 0.000 0.346 135 F C -0.166 175.695 175.800 0.101 0.000 1.128 135 F CA 0.034 58.167 58.000 0.222 0.000 1.268 135 F CB 0.850 39.992 39.000 0.236 0.000 1.161 135 F HN 0.416 nan 8.300 nan 0.000 0.583 136 L N 5.079 126.486 121.223 0.307 0.000 2.287 136 L HA 0.416 4.755 4.340 -0.003 0.000 0.287 136 L C -2.322 174.722 176.870 0.290 0.000 1.022 136 L CA -2.049 52.933 54.840 0.237 0.000 0.814 136 L CB 1.315 43.487 42.059 0.188 0.000 1.217 136 L HN 0.354 nan 8.230 nan 0.000 0.420 137 P HA 0.071 nan 4.420 nan 0.000 0.272 137 P C 0.020 177.497 177.300 0.295 0.000 1.230 137 P CA -0.350 62.952 63.100 0.336 0.000 0.788 137 P CB 0.753 32.728 31.700 0.459 0.000 0.949 138 D N 1.148 121.665 120.400 0.195 0.000 2.133 138 D HA -0.212 4.426 4.640 -0.003 0.000 0.192 138 D C 1.697 178.058 176.300 0.102 0.000 1.001 138 D CA 1.515 55.598 54.000 0.138 0.000 0.844 138 D CB -0.349 40.510 40.800 0.099 0.000 0.944 138 D HN 0.521 nan 8.370 nan 0.000 0.447 139 R N -0.129 120.386 120.500 0.025 0.000 2.328 139 R HA -0.034 4.304 4.340 -0.003 0.000 0.207 139 R C 0.896 177.041 176.300 -0.259 0.000 1.056 139 R CA 0.626 56.647 56.100 -0.133 0.000 1.016 139 R CB -0.462 29.667 30.300 -0.284 0.000 0.872 139 R HN 0.109 nan 8.270 nan 0.000 0.471 140 F N 0.748 120.777 119.950 0.132 0.000 2.639 140 F HA 0.303 4.828 4.527 -0.003 0.000 0.300 140 F C -0.182 175.659 175.800 0.069 0.000 1.109 140 F CA -0.456 57.611 58.000 0.112 0.000 1.335 140 F CB 1.104 40.155 39.000 0.085 0.000 1.014 140 F HN -0.220 nan 8.300 nan 0.000 0.537 141 V N 1.426 121.429 119.914 0.148 0.000 2.540 141 V HA 0.432 4.550 4.120 -0.003 0.000 0.302 141 V C -0.304 175.757 176.094 -0.056 0.000 1.035 141 V CA -1.047 61.291 62.300 0.064 0.000 0.873 141 V CB 1.981 33.859 31.823 0.091 0.000 0.992 141 V HN 0.194 nan 8.190 nan 0.000 0.428 142 K N 2.867 123.166 120.400 -0.167 0.000 2.444 142 K HA 0.997 5.316 4.320 -0.003 0.000 0.252 142 K C -0.210 176.279 176.600 -0.186 0.000 0.993 142 K CA -0.617 55.461 56.287 -0.348 0.000 0.847 142 K CB 2.901 34.906 32.500 -0.825 0.000 1.340 142 K HN 0.937 nan 8.250 nan 0.000 0.446 143 G N 0.109 108.816 108.800 -0.155 0.000 2.348 143 G HA2 0.257 4.216 3.960 -0.003 0.000 0.296 143 G HA3 0.257 4.216 3.960 -0.003 0.000 0.296 143 G C -1.550 173.315 174.900 -0.059 0.000 1.258 143 G CA -0.775 44.273 45.100 -0.087 0.000 0.868 143 G HN 0.492 nan 8.290 nan 0.000 0.488 144 T N 0.229 114.749 114.554 -0.057 0.000 2.799 144 T HA 0.417 4.765 4.350 -0.003 0.000 0.286 144 T C 0.393 175.039 174.700 -0.090 0.000 0.973 144 T CA -0.035 62.035 62.100 -0.051 0.000 1.035 144 T CB 0.995 69.834 68.868 -0.048 0.000 0.932 144 T HN 0.929 nan 8.240 nan 0.000 0.469 145 C N 7.831 127.094 119.300 -0.061 0.000 2.590 145 C HA 0.138 4.596 4.460 -0.003 0.000 0.411 145 C C -0.374 174.496 174.990 -0.201 0.000 1.420 145 C CA -1.546 57.392 59.018 -0.133 0.000 1.643 145 C CB -0.004 27.751 27.740 0.026 0.000 2.528 145 C HN 0.674 nan 8.230 nan 0.000 0.606 146 P HA -0.082 nan 4.420 nan 0.000 0.223 146 P C 0.904 178.125 177.300 -0.132 0.000 1.151 146 P CA 1.460 64.413 63.100 -0.244 0.000 0.787 146 P CB 0.128 31.634 31.700 -0.324 0.000 0.788 147 K N 0.293 120.634 120.400 -0.099 0.000 2.056 147 K HA 0.010 4.328 4.320 -0.003 0.000 0.205 147 K C 2.351 178.948 176.600 -0.006 0.000 1.035 147 K CA 1.515 57.789 56.287 -0.021 0.000 0.955 147 K CB -1.459 31.062 32.500 0.035 0.000 0.769 147 K HN 0.291 nan 8.250 nan 0.000 0.447 148 C N 0.909 120.215 119.300 0.009 0.000 2.696 148 C HA 0.333 4.792 4.460 -0.003 0.000 0.264 148 C C 0.363 175.354 174.990 0.002 0.000 1.288 148 C CA -0.358 58.668 59.018 0.013 0.000 1.717 148 C CB -0.238 27.520 27.740 0.030 0.000 1.893 148 C HN 0.399 nan 8.230 nan 0.000 0.577 149 K N 0.679 121.071 120.400 -0.013 0.000 3.339 149 K HA -0.136 4.183 4.320 -0.003 0.000 0.299 149 K C 0.006 176.603 176.600 -0.005 0.000 1.270 149 K CA 1.059 57.335 56.287 -0.019 0.000 0.875 149 K CB -2.572 29.918 32.500 -0.016 0.000 1.298 149 K HN 0.663 nan 8.250 nan 0.000 0.485 150 S N 2.200 117.906 115.700 0.010 0.000 2.549 150 S HA 0.276 4.744 4.470 -0.003 0.000 0.279 150 S C -1.561 173.050 174.600 0.018 0.000 1.321 150 S CA -0.772 57.441 58.200 0.021 0.000 1.054 150 S CB 1.157 64.380 63.200 0.039 0.000 0.899 150 S HN 0.123 nan 8.310 nan 0.000 0.497 151 P HA 0.237 nan 4.420 nan 0.000 0.278 151 P C -0.441 176.871 177.300 0.021 0.000 1.266 151 P CA -0.121 62.983 63.100 0.007 0.000 0.807 151 P CB 0.282 31.984 31.700 0.004 0.000 1.094 152 D N -1.320 119.076 120.400 -0.007 0.000 2.708 152 D HA -0.130 4.509 4.640 -0.003 0.000 0.236 152 D C -0.448 175.881 176.300 0.048 0.000 1.146 152 D CA 1.101 55.093 54.000 -0.013 0.000 0.662 152 D CB -0.818 40.020 40.800 0.065 0.000 1.059 152 D HN 0.233 nan 8.370 nan 0.000 0.428 153 Q N -0.029 119.783 119.800 0.020 0.000 2.230 153 Q HA 0.424 4.762 4.340 -0.003 0.000 0.253 153 Q C -0.343 175.692 176.000 0.058 0.000 0.919 153 Q CA -0.249 55.636 55.803 0.136 0.000 0.908 153 Q CB 0.935 29.770 28.738 0.162 0.000 1.245 153 Q HN 0.275 nan 8.270 nan 0.000 0.437 154 Y N -0.234 120.089 120.300 0.039 0.000 2.360 154 Y HA 0.510 5.058 4.550 -0.003 0.000 0.337 154 Y C 1.232 177.139 175.900 0.012 0.000 1.039 154 Y CA 0.498 58.607 58.100 0.015 0.000 1.109 154 Y CB 1.497 39.936 38.460 -0.035 0.000 1.201 154 Y HN 0.879 nan 8.280 nan 0.000 0.458 155 G N 2.562 111.449 108.800 0.145 0.000 2.547 155 G HA2 -0.358 3.601 3.960 -0.003 0.000 0.271 155 G HA3 -0.358 3.601 3.960 -0.003 0.000 0.271 155 G C 0.187 175.125 174.900 0.063 0.000 1.209 155 G CA 0.413 45.567 45.100 0.091 0.000 0.959 155 G HN 0.848 nan 8.290 nan 0.000 0.563 156 D N 0.939 121.312 120.400 -0.045 0.000 2.336 156 D HA 0.338 4.977 4.640 -0.003 0.000 0.228 156 D C 0.553 176.496 176.300 -0.595 0.000 1.120 156 D CA 0.574 54.441 54.000 -0.222 0.000 0.839 156 D CB -0.652 40.078 40.800 -0.117 0.000 0.932 156 D HN 1.006 nan 8.370 nan 0.000 0.509 157 N N -1.698 116.719 118.700 -0.470 0.000 2.405 157 N HA 0.250 4.988 4.740 -0.003 0.000 0.274 157 N C -1.782 173.644 175.510 -0.140 0.000 1.170 157 N CA -1.007 51.771 53.050 -0.453 0.000 0.848 157 N CB 1.514 39.872 38.487 -0.215 0.000 1.629 157 N HN 0.035 nan 8.380 nan 0.000 0.481 158 C N 1.268 120.557 119.300 -0.019 0.000 2.295 158 C HA 0.394 4.853 4.460 -0.003 0.000 0.331 158 C C 1.001 176.031 174.990 0.067 0.000 1.280 158 C CA -0.331 58.767 59.018 0.134 0.000 1.746 158 C CB -0.252 27.630 27.740 0.237 0.000 2.328 158 C HN 0.910 nan 8.230 nan 0.000 0.521 159 E N 2.825 123.065 120.200 0.067 0.000 2.476 159 E HA -0.036 4.313 4.350 -0.003 0.000 0.191 159 E C 1.453 178.077 176.600 0.039 0.000 1.064 159 E CA 0.468 56.891 56.400 0.039 0.000 0.866 159 E CB 0.391 30.109 29.700 0.030 0.000 0.952 159 E HN 0.818 nan 8.360 nan 0.000 0.492 160 V N -1.979 117.966 119.914 0.052 0.000 2.721 160 V HA -0.028 4.090 4.120 -0.003 0.000 0.236 160 V C 2.212 178.331 176.094 0.042 0.000 1.116 160 V CA 0.685 63.011 62.300 0.043 0.000 1.148 160 V CB -0.249 31.602 31.823 0.045 0.000 0.886 160 V HN 0.444 nan 8.190 nan 0.000 0.490 161 C N 0.637 119.971 119.300 0.055 0.000 2.673 161 C HA 0.698 5.156 4.460 -0.003 0.000 0.264 161 C C 2.250 177.271 174.990 0.051 0.000 1.304 161 C CA 0.254 59.303 59.018 0.052 0.000 1.727 161 C CB -0.651 27.126 27.740 0.060 0.000 1.932 161 C HN 1.625 nan 8.230 nan 0.000 0.563 162 G N 0.833 109.663 108.800 0.051 0.000 2.179 162 G HA2 0.042 4.000 3.960 -0.003 0.000 0.260 162 G HA3 0.042 4.000 3.960 -0.003 0.000 0.260 162 G C 0.355 175.273 174.900 0.030 0.000 0.977 162 G CA 0.383 45.502 45.100 0.031 0.000 0.641 162 G HN 1.553 nan 8.290 nan 0.000 0.533 163 A N 0.180 123.047 122.820 0.078 0.000 2.466 163 A HA 0.672 4.990 4.320 -0.003 0.000 0.238 163 A C 0.886 178.451 177.584 -0.032 0.000 1.074 163 A CA 1.403 53.504 52.037 0.107 0.000 0.774 163 A CB 0.261 19.408 19.000 0.244 0.000 1.015 163 A HN 1.840 nan 8.150 nan 0.000 0.498 164 T N -0.630 113.883 114.554 -0.068 0.000 2.863 164 T HA 0.765 5.114 4.350 -0.003 0.000 0.285 164 T C -0.729 173.865 174.700 -0.177 0.000 1.009 164 T CA -0.408 61.511 62.100 -0.300 0.000 0.989 164 T CB 1.138 69.920 68.868 -0.143 0.000 1.004 164 T HN 1.384 nan 8.240 nan 0.000 0.455 165 Y N -1.549 118.767 120.300 0.026 0.000 2.741 165 Y HA 0.731 5.279 4.550 -0.003 0.000 0.339 165 Y C -0.336 175.582 175.900 0.029 0.000 1.226 165 Y CA -1.546 56.569 58.100 0.025 0.000 1.072 165 Y CB 0.576 39.050 38.460 0.022 0.000 1.331 165 Y HN 0.748 nan 8.280 nan 0.000 0.453 166 S N 1.199 117.060 115.700 0.267 0.000 2.564 166 S HA 0.327 4.795 4.470 -0.003 0.000 0.278 166 S C -1.918 172.846 174.600 0.273 0.000 1.333 166 S CA -1.110 57.203 58.200 0.188 0.000 1.048 166 S CB 0.728 64.004 63.200 0.127 0.000 0.900 166 S HN 0.555 nan 8.310 nan 0.000 0.505 167 P HA -0.073 nan 4.420 nan 0.000 0.223 167 P C 1.335 178.715 177.300 0.133 0.000 1.144 167 P CA 1.192 64.412 63.100 0.200 0.000 0.783 167 P CB -0.215 31.572 31.700 0.145 0.000 0.771 168 T N -3.775 110.847 114.554 0.113 0.000 3.051 168 T HA -0.071 4.278 4.350 -0.003 0.000 0.269 168 T C 1.385 176.110 174.700 0.042 0.000 1.127 168 T CA 0.917 63.062 62.100 0.075 0.000 1.107 168 T CB -0.664 68.247 68.868 0.072 0.000 0.898 168 T HN 0.253 nan 8.240 nan 0.000 0.517 169 E N 0.310 120.533 120.200 0.038 0.000 2.474 169 E HA 0.269 4.618 4.350 -0.003 0.000 0.194 169 E C 0.148 176.657 176.600 -0.153 0.000 1.041 169 E CA -0.310 56.060 56.400 -0.051 0.000 0.874 169 E CB 0.081 29.747 29.700 -0.057 0.000 0.914 169 E HN 0.521 nan 8.360 nan 0.000 0.498 170 L N 1.935 123.092 121.223 -0.111 0.000 2.490 170 L HA 0.071 4.409 4.340 -0.003 0.000 0.274 170 L C 0.334 177.148 176.870 -0.094 0.000 1.201 170 L CA 0.101 54.861 54.840 -0.135 0.000 0.869 170 L CB 0.461 42.500 42.059 -0.033 0.000 1.123 170 L HN 0.014 nan 8.230 nan 0.000 0.484 171 I N 3.865 124.373 120.570 -0.104 0.000 2.395 171 I HA 0.045 4.213 4.170 -0.003 0.000 0.289 171 I C 0.320 176.407 176.117 -0.051 0.000 1.023 171 I CA -0.315 60.943 61.300 -0.070 0.000 1.350 171 I CB 0.614 38.572 38.000 -0.071 0.000 1.409 171 I HN 0.656 nan 8.210 nan 0.000 0.507 172 E N 4.088 124.266 120.200 -0.036 0.000 2.210 172 E HA -0.166 4.182 4.350 -0.003 0.000 0.201 172 E C -2.182 174.398 176.600 -0.034 0.000 1.339 172 E CA 0.085 56.467 56.400 -0.030 0.000 0.699 172 E CB -1.375 28.307 29.700 -0.029 0.000 1.126 172 E HN 0.419 nan 8.360 nan 0.000 0.355 173 P HA 0.078 nan 4.420 nan 0.000 0.269 173 P C -0.032 177.251 177.300 -0.029 0.000 1.209 173 P CA 0.346 63.430 63.100 -0.027 0.000 0.776 173 P CB 0.854 32.551 31.700 -0.004 0.000 0.876 174 K N 0.829 121.203 120.400 -0.044 0.000 2.464 174 K HA 0.320 4.638 4.320 -0.003 0.000 0.253 174 K C -0.309 176.271 176.600 -0.033 0.000 0.933 174 K CA -0.829 55.433 56.287 -0.042 0.000 0.801 174 K CB 2.119 34.585 32.500 -0.057 0.000 1.271 174 K HN 0.378 nan 8.250 nan 0.000 0.430 175 S N 1.081 116.771 115.700 -0.017 0.000 2.531 175 S HA 0.087 4.556 4.470 -0.003 0.000 0.279 175 S C 1.250 175.868 174.600 0.030 0.000 1.305 175 S CA -0.520 57.685 58.200 0.009 0.000 1.058 175 S CB 0.425 63.613 63.200 -0.021 0.000 0.899 175 S HN 0.331 nan 8.310 nan 0.000 0.493 176 V N 5.786 125.759 119.914 0.098 0.000 2.759 176 V HA -0.091 4.027 4.120 -0.003 0.000 0.256 176 V C 2.081 178.265 176.094 0.151 0.000 1.080 176 V CA 1.521 63.913 62.300 0.154 0.000 1.101 176 V CB -0.408 31.599 31.823 0.306 0.000 0.698 176 V HN 0.840 nan 8.190 nan 0.000 0.477 177 V N 0.449 120.426 119.914 0.106 0.000 2.346 177 V HA -0.096 4.022 4.120 -0.003 0.000 0.244 177 V C 2.245 178.338 176.094 -0.000 0.000 1.037 177 V CA 2.098 64.418 62.300 0.033 0.000 1.029 177 V CB -0.116 31.676 31.823 -0.051 0.000 0.663 177 V HN 0.729 nan 8.190 nan 0.000 0.454 178 S N -1.618 114.072 115.700 -0.017 0.000 2.589 178 S HA 0.395 4.864 4.470 -0.003 0.000 0.235 178 S C 1.573 176.160 174.600 -0.020 0.000 1.051 178 S CA 0.894 59.077 58.200 -0.028 0.000 0.978 178 S CB 1.242 64.409 63.200 -0.055 0.000 0.929 178 S HN 1.135 nan 8.310 nan 0.000 0.523 179 G N 1.334 110.125 108.800 -0.015 0.000 2.175 179 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.244 179 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.244 179 G C 0.368 175.253 174.900 -0.025 0.000 0.982 179 G CA 0.012 45.102 45.100 -0.017 0.000 0.641 179 G HN 1.314 nan 8.290 nan 0.000 0.527 180 A N 0.090 122.890 122.820 -0.034 0.000 2.366 180 A HA 0.666 4.985 4.320 -0.003 0.000 0.249 180 A C 0.772 178.336 177.584 -0.033 0.000 1.084 180 A CA 1.020 53.035 52.037 -0.038 0.000 0.794 180 A CB 0.315 19.281 19.000 -0.056 0.000 1.034 180 A HN 0.779 nan 8.150 nan 0.000 0.491 181 T N 4.332 118.871 114.554 -0.025 0.000 2.752 181 T HA 0.420 4.768 4.350 -0.003 0.000 0.295 181 T C -2.145 172.549 174.700 -0.010 0.000 0.923 181 T CA -0.412 61.679 62.100 -0.015 0.000 1.112 181 T CB 0.359 69.222 68.868 -0.008 0.000 0.884 181 T HN 0.579 nan 8.240 nan 0.000 0.525 182 P HA 0.438 nan 4.420 nan 0.000 0.276 182 P C -0.772 176.557 177.300 0.049 0.000 1.244 182 P CA -0.496 62.613 63.100 0.015 0.000 0.801 182 P CB 1.030 32.748 31.700 0.029 0.000 1.006 183 V N -1.721 118.246 119.914 0.089 0.000 3.130 183 V HA 0.541 4.659 4.120 -0.003 0.000 0.310 183 V C -0.093 176.081 176.094 0.134 0.000 1.158 183 V CA -1.279 61.079 62.300 0.096 0.000 1.029 183 V CB 1.943 33.818 31.823 0.086 0.000 1.057 183 V HN 0.253 nan 8.190 nan 0.000 0.436 184 M N 2.998 122.664 119.600 0.111 0.000 2.200 184 M HA 0.551 5.029 4.480 -0.003 0.000 0.355 184 M C -0.152 176.220 176.300 0.119 0.000 1.283 184 M CA 0.463 55.842 55.300 0.132 0.000 1.124 184 M CB 0.307 32.965 32.600 0.096 0.000 1.625 184 M HN 0.947 nan 8.290 nan 0.000 0.463 185 R N 1.283 121.893 120.500 0.183 0.000 2.673 185 R HA 0.380 4.719 4.340 -0.003 0.000 0.281 185 R C -1.425 175.022 176.300 0.244 0.000 0.991 185 R CA -0.665 55.508 56.100 0.123 0.000 0.896 185 R CB 1.802 32.015 30.300 -0.145 0.000 1.201 185 R HN 0.560 nan 8.270 nan 0.000 0.457 186 D N 0.786 121.268 120.400 0.138 0.000 2.313 186 D HA 0.294 4.932 4.640 -0.003 0.000 0.247 186 D C -0.815 175.572 176.300 0.144 0.000 1.094 186 D CA 0.445 54.512 54.000 0.112 0.000 0.925 186 D CB 1.781 42.615 40.800 0.058 0.000 1.188 186 D HN 0.361 nan 8.370 nan 0.000 0.430 187 S N 0.379 116.120 115.700 0.069 0.000 2.543 187 S HA 0.166 4.634 4.470 -0.003 0.000 0.273 187 S C -1.202 173.458 174.600 0.100 0.000 1.152 187 S CA -0.856 57.371 58.200 0.046 0.000 0.910 187 S CB 1.158 64.254 63.200 -0.173 0.000 1.105 187 S HN 0.399 nan 8.310 nan 0.000 0.465 188 E N 3.387 123.609 120.200 0.036 0.000 2.316 188 E HA 0.252 4.601 4.350 -0.003 0.000 0.275 188 E C -0.771 175.812 176.600 -0.028 0.000 1.029 188 E CA -0.177 56.231 56.400 0.012 0.000 0.871 188 E CB 0.447 30.108 29.700 -0.065 0.000 1.022 188 E HN 0.661 nan 8.360 nan 0.000 0.418 189 H N 3.302 122.340 119.070 -0.053 0.000 2.679 189 H HA 0.283 4.838 4.556 -0.003 0.000 0.367 189 H C -0.964 174.321 175.328 -0.070 0.000 1.162 189 H CA -0.758 55.255 56.048 -0.059 0.000 1.181 189 H CB 1.084 30.726 29.762 -0.200 0.000 1.693 189 H HN 0.421 nan 8.280 nan 0.000 0.538 190 F N 1.513 121.439 119.950 -0.041 0.000 2.421 190 F HA 0.313 4.839 4.527 -0.001 0.000 0.337 190 F C -0.360 175.415 175.800 -0.043 0.000 1.105 190 F CA -0.472 57.595 58.000 0.110 0.000 1.049 190 F CB 0.696 39.775 39.000 0.131 0.000 1.139 190 F HN 0.270 nan 8.300 nan 0.000 0.479 191 F N 2.793 122.925 119.950 0.304 0.000 2.532 191 F HA 0.406 4.929 4.527 -0.007 0.000 0.321 191 F C -0.503 175.522 175.800 0.376 0.000 1.089 191 F CA -1.248 56.912 58.000 0.267 0.000 0.926 191 F CB 1.483 40.594 39.000 0.185 0.000 1.168 191 F HN 0.237 nan 8.300 nan 0.000 0.459 192 F N 2.706 122.899 119.950 0.404 0.000 2.411 192 F HA 0.298 4.819 4.527 -0.011 0.000 0.350 192 F C 0.540 176.618 175.800 0.463 0.000 1.114 192 F CA -1.220 57.030 58.000 0.417 0.000 1.135 192 F CB 0.645 39.879 39.000 0.391 0.000 1.120 192 F HN 0.403 nan 8.300 nan 0.000 0.495 193 D N 6.231 126.528 120.400 -0.172 0.000 2.671 193 D HA -0.012 4.626 4.640 -0.003 0.000 0.228 193 D C 1.375 177.478 176.300 -0.328 0.000 1.102 193 D CA 0.156 54.086 54.000 -0.117 0.000 1.044 193 D CB -0.259 40.620 40.800 0.133 0.000 1.113 193 D HN 0.682 nan 8.370 nan 0.000 0.480 194 L N 3.403 124.442 121.223 -0.306 0.000 2.043 194 L HA -0.034 4.304 4.340 -0.003 0.000 0.212 194 L C -0.999 175.984 176.870 0.188 0.000 1.075 194 L CA 1.854 56.694 54.840 -0.001 0.000 0.752 194 L CB -1.089 41.170 42.059 0.333 0.000 0.891 194 L HN 0.186 nan 8.230 nan 0.000 0.432 195 P HA -0.191 nan 4.420 nan 0.000 0.218 195 P C 1.979 179.313 177.300 0.058 0.000 1.146 195 P CA 1.763 64.932 63.100 0.115 0.000 0.813 195 P CB -0.128 31.626 31.700 0.089 0.000 0.778 196 S N -1.898 113.797 115.700 -0.007 0.000 2.442 196 S HA -0.110 4.358 4.470 -0.003 0.000 0.236 196 S C 1.128 175.488 174.600 -0.400 0.000 1.007 196 S CA 0.957 59.035 58.200 -0.204 0.000 0.965 196 S CB -0.910 62.125 63.200 -0.274 0.000 0.773 196 S HN 0.028 nan 8.310 nan 0.000 0.504 197 F N 1.015 120.931 119.950 -0.056 0.000 2.664 197 F HA 0.398 4.916 4.527 -0.015 0.000 0.303 197 F C 2.185 177.988 175.800 0.005 0.000 1.092 197 F CA 0.123 58.101 58.000 -0.037 0.000 1.305 197 F CB -0.477 38.498 39.000 -0.042 0.000 1.054 197 F HN 0.166 nan 8.300 nan 0.000 0.565 198 S N 0.549 116.322 115.700 0.122 0.000 2.359 198 S HA -0.221 4.248 4.470 -0.003 0.000 0.223 198 S C 2.262 176.818 174.600 -0.072 0.000 1.039 198 S CA 1.920 60.152 58.200 0.053 0.000 1.042 198 S CB -0.074 63.140 63.200 0.022 0.000 0.915 198 S HN 0.330 nan 8.310 nan 0.000 0.439 199 E N 0.767 120.931 120.200 -0.061 0.000 2.077 199 E HA -0.134 4.215 4.350 -0.003 0.000 0.193 199 E C 2.104 178.680 176.600 -0.038 0.000 0.989 199 E CA 1.063 57.414 56.400 -0.081 0.000 0.800 199 E CB -0.539 29.127 29.700 -0.058 0.000 0.746 199 E HN 0.540 nan 8.360 nan 0.000 0.452 200 M N 0.718 120.332 119.600 0.024 0.000 2.086 200 M HA -0.146 4.333 4.480 -0.003 0.000 0.261 200 M C 2.195 178.566 176.300 0.118 0.000 1.067 200 M CA 1.343 56.684 55.300 0.069 0.000 1.116 200 M CB -0.496 32.171 32.600 0.112 0.000 1.348 200 M HN 0.061 nan 8.290 nan 0.000 0.407 201 L N -0.160 121.156 121.223 0.155 0.000 2.093 201 L HA -0.227 4.112 4.340 -0.003 0.000 0.208 201 L C 2.525 179.531 176.870 0.226 0.000 1.085 201 L CA 1.184 56.198 54.840 0.290 0.000 0.755 201 L CB -0.642 41.654 42.059 0.394 0.000 0.904 201 L HN 0.392 nan 8.230 nan 0.000 0.435 202 Q N -0.297 119.404 119.800 -0.165 0.000 2.119 202 Q HA -0.147 4.191 4.340 -0.003 0.000 0.201 202 Q C 2.456 178.418 176.000 -0.064 0.000 0.972 202 Q CA 1.384 56.965 55.803 -0.371 0.000 0.847 202 Q CB -0.206 28.161 28.738 -0.619 0.000 0.903 202 Q HN 0.559 nan 8.270 nan 0.000 0.433 203 A N 0.221 123.044 122.820 0.005 0.000 1.930 203 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 203 A C 1.681 179.358 177.584 0.154 0.000 1.175 203 A CA 1.084 53.154 52.037 0.055 0.000 0.627 203 A CB -0.859 18.172 19.000 0.052 0.000 0.815 203 A HN 0.603 nan 8.150 nan 0.000 0.443 204 W N 1.358 122.658 121.300 0.001 0.000 2.381 204 W HA -0.108 4.555 4.660 0.004 0.000 0.301 204 W C 2.186 178.721 176.519 0.027 0.000 1.205 204 W CA 2.084 59.438 57.345 0.014 0.000 1.285 204 W CB -0.856 28.620 29.460 0.028 0.000 1.133 204 W HN 0.285 nan 8.180 nan 0.000 0.521 205 T N 1.107 115.706 114.554 0.075 0.000 2.759 205 T HA -0.250 4.099 4.350 -0.003 0.000 0.269 205 T C 1.658 176.303 174.700 -0.091 0.000 1.042 205 T CA 2.092 64.151 62.100 -0.068 0.000 1.140 205 T CB -0.332 68.642 68.868 0.178 0.000 0.864 205 T HN 0.376 nan 8.240 nan 0.000 0.455 206 R N 1.453 121.935 120.500 -0.030 0.000 2.310 206 R HA 0.206 4.544 4.340 -0.003 0.000 0.202 206 R C 2.167 178.444 176.300 -0.039 0.000 0.933 206 R CA 0.805 56.881 56.100 -0.040 0.000 1.054 206 R CB -0.322 29.962 30.300 -0.025 0.000 0.985 206 R HN 0.375 nan 8.270 nan 0.000 0.489 207 S N 0.016 115.695 115.700 -0.034 0.000 2.474 207 S HA 0.053 4.521 4.470 -0.003 0.000 0.235 207 S C 1.647 176.225 174.600 -0.036 0.000 0.997 207 S CA 0.596 58.793 58.200 -0.006 0.000 0.949 207 S CB -0.153 63.088 63.200 0.069 0.000 0.766 207 S HN 0.660 nan 8.310 nan 0.000 0.517 208 G N 0.321 109.069 108.800 -0.086 0.000 2.175 208 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.244 208 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.244 208 G C 0.948 175.795 174.900 -0.088 0.000 0.982 208 G CA 0.311 45.362 45.100 -0.081 0.000 0.641 208 G HN 1.171 nan 8.290 nan 0.000 0.527 209 A N -0.114 122.638 122.820 -0.113 0.000 1.897 209 A HA 0.580 4.899 4.320 -0.003 0.000 0.215 209 A C 1.478 178.978 177.584 -0.140 0.000 1.181 209 A CA 1.166 53.154 52.037 -0.082 0.000 0.620 209 A CB -0.131 18.855 19.000 -0.023 0.000 0.821 209 A HN 0.765 nan 8.150 nan 0.000 0.443 210 L N 0.437 121.484 121.223 -0.292 0.000 2.464 210 L HA 0.123 4.461 4.340 -0.003 0.000 0.264 210 L C 0.342 177.095 176.870 -0.194 0.000 1.199 210 L CA -0.528 54.133 54.840 -0.297 0.000 0.818 210 L CB 0.267 42.042 42.059 -0.474 0.000 1.102 210 L HN 0.411 nan 8.230 nan 0.000 0.473 211 Q N 0.980 120.683 119.800 -0.162 0.000 2.361 211 Q HA -0.089 4.249 4.340 -0.003 0.000 0.276 211 Q C 1.023 176.928 176.000 -0.158 0.000 1.022 211 Q CA 0.256 55.975 55.803 -0.139 0.000 0.898 211 Q CB 0.720 29.380 28.738 -0.130 0.000 1.246 211 Q HN 0.549 nan 8.270 nan 0.000 0.410 212 E N 2.372 122.490 120.200 -0.137 0.000 2.070 212 E HA -0.345 4.004 4.350 -0.003 0.000 0.197 212 E C 1.187 177.694 176.600 -0.155 0.000 1.004 212 E CA 1.795 58.114 56.400 -0.135 0.000 0.805 212 E CB 0.187 29.820 29.700 -0.112 0.000 0.744 212 E HN 0.652 nan 8.360 nan 0.000 0.451 213 Q N -0.188 119.518 119.800 -0.156 0.000 2.170 213 Q HA -0.125 4.213 4.340 -0.003 0.000 0.203 213 Q C 2.314 178.181 176.000 -0.222 0.000 0.976 213 Q CA 1.512 57.210 55.803 -0.175 0.000 0.858 213 Q CB 0.145 28.787 28.738 -0.159 0.000 0.907 213 Q HN 0.220 nan 8.270 nan 0.000 0.433 214 V N 0.681 120.463 119.914 -0.220 0.000 2.323 214 V HA -0.234 3.884 4.120 -0.003 0.000 0.244 214 V C 2.231 178.141 176.094 -0.308 0.000 1.041 214 V CA 1.714 63.858 62.300 -0.260 0.000 1.025 214 V CB -0.901 30.789 31.823 -0.221 0.000 0.656 214 V HN 0.392 nan 8.190 nan 0.000 0.451 215 A N 0.565 123.230 122.820 -0.259 0.000 1.908 215 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 215 A C 2.071 179.516 177.584 -0.231 0.000 1.181 215 A CA 2.052 53.950 52.037 -0.231 0.000 0.627 215 A CB -0.678 18.211 19.000 -0.185 0.000 0.818 215 A HN 0.601 nan 8.150 nan 0.000 0.445 216 N N -0.154 118.408 118.700 -0.230 0.000 2.120 216 N HA -0.164 4.574 4.740 -0.003 0.000 0.188 216 N C 1.701 177.008 175.510 -0.340 0.000 1.024 216 N CA 1.709 54.624 53.050 -0.225 0.000 0.852 216 N CB -0.289 38.084 38.487 -0.190 0.000 1.003 216 N HN 0.495 nan 8.380 nan 0.000 0.424 217 K N 1.361 121.479 120.400 -0.469 0.000 2.057 217 K HA 0.082 4.400 4.320 -0.003 0.000 0.207 217 K C 2.006 177.929 176.600 -1.128 0.000 1.049 217 K CA 1.015 56.835 56.287 -0.779 0.000 0.931 217 K CB -0.270 31.723 32.500 -0.846 0.000 0.714 217 K HN 0.110 nan 8.250 nan 0.000 0.440 218 M N 0.335 119.412 119.600 -0.873 0.000 2.213 218 M HA -0.177 4.302 4.480 -0.003 0.000 0.263 218 M C 1.981 177.888 176.300 -0.655 0.000 1.062 218 M CA 1.367 56.202 55.300 -0.775 0.000 1.105 218 M CB -0.237 32.084 32.600 -0.465 0.000 1.385 218 M HN 0.115 nan 8.290 nan 0.000 0.417 219 Q N 0.505 120.125 119.800 -0.300 0.000 2.170 219 Q HA -0.155 4.183 4.340 -0.003 0.000 0.203 219 Q C 1.721 177.670 176.000 -0.085 0.000 0.976 219 Q CA 1.453 57.249 55.803 -0.012 0.000 0.858 219 Q CB -0.375 28.358 28.738 -0.009 0.000 0.907 219 Q HN 0.635 nan 8.270 nan 0.000 0.433 220 E N -0.710 119.330 120.200 -0.267 0.000 2.077 220 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 220 E C 1.773 178.346 176.600 -0.045 0.000 0.989 220 E CA 0.715 56.999 56.400 -0.193 0.000 0.800 220 E CB -0.039 29.466 29.700 -0.324 0.000 0.746 220 E HN 0.425 nan 8.360 nan 0.000 0.452 221 W N 0.031 121.210 121.300 -0.202 0.000 2.388 221 W HA -0.043 4.616 4.660 -0.000 0.000 0.294 221 W C 1.892 178.325 176.519 -0.143 0.000 1.212 221 W CA 0.550 57.773 57.345 -0.203 0.000 1.271 221 W CB -1.062 28.168 29.460 -0.382 0.000 1.126 221 W HN 0.103 nan 8.180 nan 0.000 0.535 222 F N 0.675 120.725 119.950 0.167 0.000 2.186 222 F HA -0.196 4.328 4.527 -0.005 0.000 0.299 222 F C 2.406 178.251 175.800 0.074 0.000 1.090 222 F CA 1.350 59.406 58.000 0.093 0.000 1.307 222 F CB -0.541 38.485 39.000 0.044 0.000 1.019 222 F HN -0.152 nan 8.300 nan 0.000 0.489 223 E N 0.612 120.950 120.200 0.230 0.000 2.077 223 E HA -0.154 4.195 4.350 -0.003 0.000 0.193 223 E C 2.073 178.747 176.600 0.123 0.000 0.989 223 E CA 1.737 58.221 56.400 0.139 0.000 0.800 223 E CB -0.359 29.391 29.700 0.083 0.000 0.746 223 E HN 0.086 nan 8.360 nan 0.000 0.452 224 S N -0.708 115.075 115.700 0.138 0.000 2.402 224 S HA 0.172 4.640 4.470 -0.003 0.000 0.229 224 S C 0.653 175.327 174.600 0.123 0.000 1.021 224 S CA 0.837 59.111 58.200 0.123 0.000 0.974 224 S CB -0.334 62.955 63.200 0.148 0.000 0.800 224 S HN 0.631 nan 8.310 nan 0.000 0.484 225 G N 0.869 109.765 108.800 0.160 0.000 3.225 225 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.686 225 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.686 225 G C -0.845 174.153 174.900 0.164 0.000 1.105 225 G CA -1.004 44.189 45.100 0.153 0.000 0.831 225 G HN 0.277 nan 8.290 nan 0.000 0.578 226 L N 2.400 123.736 121.223 0.189 0.000 2.395 226 L HA 0.538 4.877 4.340 -0.003 0.000 0.269 226 L C 0.626 177.598 176.870 0.169 0.000 1.133 226 L CA -0.663 54.292 54.840 0.192 0.000 0.812 226 L CB 1.085 43.274 42.059 0.216 0.000 1.125 226 L HN 0.556 nan 8.230 nan 0.000 0.452 227 Q N 1.529 121.446 119.800 0.196 0.000 2.458 227 Q HA 0.394 4.732 4.340 -0.003 0.000 0.282 227 Q C -0.991 175.170 176.000 0.270 0.000 1.106 227 Q CA -0.845 55.071 55.803 0.188 0.000 0.814 227 Q CB 2.118 30.952 28.738 0.160 0.000 1.425 227 Q HN 0.510 nan 8.270 nan 0.000 0.437 228 Q N 0.289 120.237 119.800 0.247 0.000 2.392 228 Q HA 0.082 4.420 4.340 -0.003 0.000 0.262 228 Q C -0.814 175.531 176.000 0.574 0.000 1.003 228 Q CA 0.210 56.223 55.803 0.350 0.000 0.888 228 Q CB 0.689 29.571 28.738 0.240 0.000 1.260 228 Q HN 0.420 nan 8.270 nan 0.000 0.435 229 W N 3.432 124.955 121.300 0.371 0.000 2.376 229 W HA 0.153 4.811 4.660 -0.004 0.000 0.312 229 W C -0.867 175.728 176.519 0.126 0.000 1.060 229 W CA -1.271 56.202 57.345 0.214 0.000 1.221 229 W CB 0.885 30.284 29.460 -0.102 0.000 1.281 229 W HN 0.484 nan 8.180 nan 0.000 0.456 230 D N 6.317 126.628 120.400 -0.149 0.000 2.342 230 D HA -0.001 4.637 4.640 -0.003 0.000 0.260 230 D C 0.912 176.754 176.300 -0.763 0.000 1.278 230 D CA 0.238 53.773 54.000 -0.775 0.000 0.910 230 D CB 0.263 40.700 40.800 -0.604 0.000 1.079 230 D HN 0.568 nan 8.370 nan 0.000 0.496 231 I N 0.926 121.134 120.570 -0.602 0.000 3.941 231 I HA 0.209 4.378 4.170 -0.003 0.000 0.335 231 I C 0.020 176.037 176.117 -0.167 0.000 1.402 231 I CA -0.581 60.427 61.300 -0.486 0.000 1.112 231 I CB 0.102 37.842 38.000 -0.434 0.000 1.043 231 I HN 0.113 nan 8.210 nan 0.000 0.395 232 S N 0.977 116.569 115.700 -0.180 0.000 2.566 232 S HA 0.739 5.208 4.470 -0.003 0.000 0.298 232 S C -0.411 174.014 174.600 -0.291 0.000 1.083 232 S CA -0.807 57.268 58.200 -0.208 0.000 0.978 232 S CB 2.502 65.605 63.200 -0.161 0.000 1.073 232 S HN 0.224 nan 8.310 nan 0.000 0.491 233 R N 1.400 121.671 120.500 -0.382 0.000 2.621 233 R HA 0.471 4.810 4.340 -0.003 0.000 0.284 233 R C -1.326 174.768 176.300 -0.344 0.000 0.998 233 R CA -0.538 55.305 56.100 -0.428 0.000 0.895 233 R CB 1.506 31.352 30.300 -0.756 0.000 1.195 233 R HN 0.783 nan 8.270 nan 0.000 0.450 234 D N 1.039 121.330 120.400 -0.182 0.000 2.339 234 D HA 0.275 4.913 4.640 -0.003 0.000 0.245 234 D C 0.106 176.481 176.300 0.124 0.000 1.115 234 D CA -0.029 53.984 54.000 0.021 0.000 0.917 234 D CB 1.484 42.398 40.800 0.189 0.000 1.192 234 D HN 0.484 nan 8.370 nan 0.000 0.428 235 A N 2.483 125.429 122.820 0.211 0.000 2.425 235 A HA 0.317 4.636 4.320 -0.003 0.000 0.242 235 A C -1.996 175.683 177.584 0.159 0.000 1.077 235 A CA -0.855 51.298 52.037 0.194 0.000 0.781 235 A CB -0.169 19.001 19.000 0.284 0.000 1.020 235 A HN 0.369 nan 8.150 nan 0.000 0.494 236 P HA 0.388 nan 4.420 nan 0.000 0.279 236 P C -1.389 175.905 177.300 -0.009 0.000 1.239 236 P CA 0.336 63.450 63.100 0.022 0.000 0.789 236 P CB 0.674 32.371 31.700 -0.005 0.000 0.933 237 Y N 2.070 122.110 120.300 -0.433 0.000 2.624 237 Y HA 0.489 5.037 4.550 -0.002 0.000 0.334 237 Y C -1.817 173.759 175.900 -0.540 0.000 1.155 237 Y CA -1.387 56.387 58.100 -0.544 0.000 1.046 237 Y CB 1.785 39.753 38.460 -0.821 0.000 1.316 237 Y HN 0.248 nan 8.280 nan 0.000 0.457 238 F N 3.906 123.333 119.950 -0.871 0.000 2.325 238 F HA 0.763 5.293 4.527 0.004 0.000 0.369 238 F C -0.056 175.284 175.800 -0.767 0.000 1.095 238 F CA 0.020 57.636 58.000 -0.640 0.000 1.082 238 F CB 0.506 39.205 39.000 -0.501 0.000 1.289 238 F HN 0.643 nan 8.300 nan 0.000 0.462 239 G N 4.270 112.459 108.800 -1.019 0.000 2.364 239 G HA2 0.212 4.170 3.960 -0.003 0.000 0.286 239 G HA3 0.212 4.170 3.960 -0.003 0.000 0.286 239 G C -1.801 172.855 174.900 -0.407 0.000 1.241 239 G CA -0.917 43.406 45.100 -1.296 0.000 0.887 239 G HN 0.304 nan 8.290 nan 0.000 0.484 240 F N 1.514 121.445 119.950 -0.032 0.000 2.410 240 F HA 0.478 5.007 4.527 0.002 0.000 0.349 240 F C 0.790 176.484 175.800 -0.176 0.000 1.117 240 F CA -0.574 57.456 58.000 0.050 0.000 1.104 240 F CB 1.808 40.934 39.000 0.209 0.000 1.122 240 F HN 0.382 nan 8.300 nan 0.000 0.483 241 E N 3.643 123.679 120.200 -0.275 0.000 2.360 241 E HA 0.219 4.567 4.350 -0.003 0.000 0.269 241 E C -0.447 175.697 176.600 -0.760 0.000 1.022 241 E CA -0.436 55.445 56.400 -0.866 0.000 0.887 241 E CB 0.836 30.089 29.700 -0.746 0.000 0.990 241 E HN 0.475 nan 8.360 nan 0.000 0.426 242 I N 6.491 126.450 120.570 -1.019 0.000 2.471 242 I HA 0.116 4.285 4.170 -0.003 0.000 0.286 242 I C -1.980 173.772 176.117 -0.608 0.000 1.079 242 I CA -1.991 58.612 61.300 -1.161 0.000 1.398 242 I CB 0.646 37.811 38.000 -1.392 0.000 1.403 242 I HN 0.363 nan 8.210 nan 0.000 0.530 243 P HA 0.021 nan 4.420 nan 0.000 0.265 243 P C -0.107 177.129 177.300 -0.106 0.000 1.193 243 P CA 0.323 63.333 63.100 -0.150 0.000 0.765 243 P CB 0.267 31.966 31.700 -0.001 0.000 0.823 244 N N 0.234 118.888 118.700 -0.076 0.000 2.828 244 N HA -0.215 4.523 4.740 -0.003 0.000 0.248 244 N C -0.261 175.231 175.510 -0.030 0.000 1.044 244 N CA 1.544 54.579 53.050 -0.025 0.000 0.851 244 N CB -1.570 36.941 38.487 0.040 0.000 1.136 244 N HN 0.545 nan 8.380 nan 0.000 0.572 245 A N -0.027 122.717 122.820 -0.127 0.000 3.159 245 A HA 0.527 4.845 4.320 -0.003 0.000 0.330 245 A C -2.544 174.938 177.584 -0.169 0.000 1.032 245 A CA -1.074 50.897 52.037 -0.110 0.000 0.841 245 A CB 0.842 19.712 19.000 -0.216 0.000 1.093 245 A HN -0.141 nan 8.150 nan 0.000 0.478 246 P HA 0.223 nan 4.420 nan 0.000 0.261 246 P C 1.232 178.476 177.300 -0.093 0.000 1.173 246 P CA 2.247 65.282 63.100 -0.108 0.000 0.760 246 P CB 0.686 32.355 31.700 -0.052 0.000 0.783 247 G N 1.241 109.974 108.800 -0.111 0.000 2.184 247 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.264 247 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.264 247 G C -0.001 174.880 174.900 -0.032 0.000 0.975 247 G CA -0.061 45.029 45.100 -0.017 0.000 0.642 247 G HN 0.499 nan 8.290 nan 0.000 0.536 248 K N -0.322 119.946 120.400 -0.221 0.000 2.207 248 K HA 0.729 5.048 4.320 -0.003 0.000 0.255 248 K C -0.878 175.397 176.600 -0.543 0.000 0.941 248 K CA -0.673 55.447 56.287 -0.278 0.000 0.825 248 K CB 1.750 34.068 32.500 -0.303 0.000 1.119 248 K HN 0.234 nan 8.250 nan 0.000 0.430 249 Y N 0.204 120.225 120.300 -0.465 0.000 2.570 249 Y HA 0.407 4.958 4.550 0.002 0.000 0.345 249 Y C 0.014 175.602 175.900 -0.519 0.000 1.014 249 Y CA -1.000 56.806 58.100 -0.489 0.000 1.063 249 Y CB 1.512 39.768 38.460 -0.340 0.000 1.272 249 Y HN 0.375 nan 8.280 nan 0.000 0.477 250 F N 1.774 121.669 119.950 -0.090 0.000 2.456 250 F HA 0.093 4.602 4.527 -0.029 0.000 0.358 250 F C 0.100 175.894 175.800 -0.010 0.000 1.095 250 F CA -0.541 57.393 58.000 -0.111 0.000 1.216 250 F CB 0.298 39.276 39.000 -0.037 0.000 1.125 250 F HN 0.405 nan 8.300 nan 0.000 0.549 251 Y N 3.730 124.038 120.300 0.014 0.000 2.597 251 Y HA -0.004 4.541 4.550 -0.007 0.000 0.336 251 Y C 1.154 177.177 175.900 0.205 0.000 1.216 251 Y CA -0.219 57.902 58.100 0.035 0.000 1.463 251 Y CB 0.634 39.062 38.460 -0.054 0.000 1.303 251 Y HN 0.471 nan 8.280 nan 0.000 0.576 252 V N 7.325 127.222 119.914 -0.029 0.000 2.317 252 V HA -0.334 3.785 4.120 -0.003 0.000 0.251 252 V C 1.665 177.573 176.094 -0.310 0.000 1.065 252 V CA 2.490 64.699 62.300 -0.151 0.000 1.049 252 V CB -0.786 30.947 31.823 -0.150 0.000 0.651 252 V HN 0.963 nan 8.190 nan 0.000 0.450 253 W N -0.887 120.030 121.300 -0.638 0.000 2.468 253 W HA -0.075 4.579 4.660 -0.009 0.000 0.262 253 W C 2.160 178.751 176.519 0.120 0.000 1.241 253 W CA 1.092 58.316 57.345 -0.201 0.000 1.232 253 W CB -0.032 29.455 29.460 0.045 0.000 1.124 253 W HN 0.325 nan 8.180 nan 0.000 0.597 254 L N 0.974 122.336 121.223 0.232 0.000 2.044 254 L HA -0.162 4.177 4.340 -0.003 0.000 0.205 254 L C 2.019 178.941 176.870 0.086 0.000 1.075 254 L CA 2.584 57.521 54.840 0.162 0.000 0.747 254 L CB -0.891 41.114 42.059 -0.090 0.000 0.903 254 L HN 0.013 nan 8.230 nan 0.000 0.435 255 D N -0.806 119.614 120.400 0.033 0.000 2.323 255 D HA -0.025 4.613 4.640 -0.003 0.000 0.209 255 D C 1.910 178.173 176.300 -0.062 0.000 0.973 255 D CA 0.885 54.904 54.000 0.032 0.000 0.874 255 D CB -0.194 40.714 40.800 0.180 0.000 0.930 255 D HN 0.320 nan 8.370 nan 0.000 0.521 256 A N 1.899 124.626 122.820 -0.155 0.000 1.851 256 A HA -0.088 4.231 4.320 -0.003 0.000 0.216 256 A C 0.257 177.645 177.584 -0.327 0.000 1.195 256 A CA 1.856 53.699 52.037 -0.324 0.000 0.622 256 A CB -1.743 16.890 19.000 -0.612 0.000 0.831 256 A HN 0.367 nan 8.150 nan 0.000 0.444 257 P HA -0.063 nan 4.420 nan 0.000 0.221 257 P C 1.426 178.372 177.300 -0.590 0.000 1.150 257 P CA 0.887 63.554 63.100 -0.721 0.000 0.800 257 P CB -0.196 30.731 31.700 -1.288 0.000 0.787 258 I N 0.021 120.443 120.570 -0.246 0.000 2.567 258 I HA -0.115 4.054 4.170 -0.003 0.000 0.257 258 I C 2.561 178.627 176.117 -0.084 0.000 1.184 258 I CA 1.366 62.643 61.300 -0.038 0.000 1.451 258 I CB -1.132 36.880 38.000 0.019 0.000 1.089 258 I HN -0.010 nan 8.210 nan 0.000 0.441 259 G N 1.141 109.871 108.800 -0.116 0.000 2.470 259 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.220 259 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.220 259 G C 1.676 176.539 174.900 -0.062 0.000 1.121 259 G CA 0.386 45.433 45.100 -0.087 0.000 0.766 259 G HN 0.305 nan 8.290 nan 0.000 0.553 260 L N -0.527 120.648 121.223 -0.079 0.000 2.109 260 L HA 0.068 4.407 4.340 -0.003 0.000 0.207 260 L C 3.021 179.958 176.870 0.111 0.000 1.086 260 L CA 0.656 55.517 54.840 0.035 0.000 0.760 260 L CB -0.291 41.822 42.059 0.089 0.000 0.910 260 L HN 0.210 nan 8.230 nan 0.000 0.437 261 M N -0.464 119.102 119.600 -0.057 0.000 2.132 261 M HA -0.109 4.369 4.480 -0.003 0.000 0.263 261 M C 2.335 178.655 176.300 0.033 0.000 1.065 261 M CA 1.879 57.014 55.300 -0.274 0.000 1.122 261 M CB -0.843 31.363 32.600 -0.656 0.000 1.365 261 M HN 0.341 nan 8.290 nan 0.000 0.411 262 G N -0.773 108.023 108.800 -0.007 0.000 2.422 262 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.218 262 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.218 262 G C 1.615 176.558 174.900 0.071 0.000 1.146 262 G CA 1.258 46.370 45.100 0.021 0.000 0.769 262 G HN 0.456 nan 8.290 nan 0.000 0.547 263 S N -0.557 115.213 115.700 0.116 0.000 2.383 263 S HA -0.080 4.388 4.470 -0.003 0.000 0.227 263 S C 2.027 176.685 174.600 0.097 0.000 1.026 263 S CA 1.168 59.410 58.200 0.070 0.000 0.981 263 S CB -0.363 62.889 63.200 0.085 0.000 0.818 263 S HN 0.309 nan 8.310 nan 0.000 0.472 264 F N 2.328 122.331 119.950 0.089 0.000 2.206 264 F HA 0.160 4.683 4.527 -0.007 0.000 0.298 264 F C 2.168 178.075 175.800 0.177 0.000 1.090 264 F CA 1.599 59.699 58.000 0.167 0.000 1.323 264 F CB -0.485 38.720 39.000 0.342 0.000 1.028 264 F HN 0.158 nan 8.300 nan 0.000 0.492 265 K N 0.379 120.861 120.400 0.137 0.000 2.057 265 K HA -0.248 4.071 4.320 -0.003 0.000 0.207 265 K C 2.220 178.682 176.600 -0.230 0.000 1.049 265 K CA 1.577 57.774 56.287 -0.150 0.000 0.931 265 K CB -0.557 31.684 32.500 -0.431 0.000 0.714 265 K HN 0.351 nan 8.250 nan 0.000 0.440 266 N N 0.879 119.433 118.700 -0.244 0.000 2.120 266 N HA -0.197 4.542 4.740 -0.003 0.000 0.188 266 N C 1.987 177.340 175.510 -0.262 0.000 1.024 266 N CA 1.151 54.000 53.050 -0.335 0.000 0.852 266 N CB -0.053 37.971 38.487 -0.771 0.000 1.003 266 N HN 0.188 nan 8.380 nan 0.000 0.424 267 L N 1.576 122.658 121.223 -0.234 0.000 2.017 267 L HA -0.100 4.239 4.340 -0.003 0.000 0.208 267 L C 2.612 179.356 176.870 -0.210 0.000 1.073 267 L CA 1.531 56.264 54.840 -0.177 0.000 0.745 267 L CB -1.103 40.889 42.059 -0.112 0.000 0.894 267 L HN 0.249 nan 8.230 nan 0.000 0.432 268 C N 0.018 119.118 119.300 -0.333 0.000 2.413 268 C HA -0.152 4.307 4.460 -0.003 0.000 0.276 268 C C 2.365 177.267 174.990 -0.146 0.000 1.236 268 C CA 0.887 59.746 59.018 -0.265 0.000 1.735 268 C CB -1.152 26.408 27.740 -0.299 0.000 2.031 268 C HN 0.595 nan 8.230 nan 0.000 0.474 269 D N 0.685 120.995 120.400 -0.150 0.000 2.117 269 D HA -0.107 4.531 4.640 -0.003 0.000 0.197 269 D C 2.187 178.440 176.300 -0.078 0.000 0.987 269 D CA 1.119 55.055 54.000 -0.106 0.000 0.829 269 D CB -0.436 40.292 40.800 -0.119 0.000 0.961 269 D HN 0.533 nan 8.370 nan 0.000 0.460 270 K N 0.315 120.664 120.400 -0.086 0.000 2.148 270 K HA -0.014 4.304 4.320 -0.003 0.000 0.204 270 K C 2.073 178.653 176.600 -0.035 0.000 1.050 270 K CA 0.670 56.925 56.287 -0.053 0.000 0.942 270 K CB 0.052 32.522 32.500 -0.051 0.000 0.724 270 K HN 0.051 nan 8.250 nan 0.000 0.446 271 R N -0.476 119.999 120.500 -0.043 0.000 2.276 271 R HA -0.002 4.337 4.340 -0.003 0.000 0.203 271 R C 1.017 177.309 176.300 -0.013 0.000 1.017 271 R CA 0.623 56.711 56.100 -0.021 0.000 1.010 271 R CB 0.220 30.507 30.300 -0.023 0.000 0.900 271 R HN 0.369 nan 8.270 nan 0.000 0.469 272 G N 1.759 110.546 108.800 -0.023 0.000 2.147 272 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.244 272 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.244 272 G C -0.509 174.389 174.900 -0.003 0.000 1.005 272 G CA 0.267 45.360 45.100 -0.011 0.000 0.713 272 G HN 0.369 nan 8.290 nan 0.000 0.515 273 D N 0.818 121.212 120.400 -0.010 0.000 2.380 273 D HA 0.480 5.118 4.640 -0.003 0.000 0.230 273 D C 1.550 177.862 176.300 0.020 0.000 1.154 273 D CA 0.237 54.243 54.000 0.010 0.000 0.859 273 D CB 0.640 41.441 40.800 0.001 0.000 1.045 273 D HN 0.288 nan 8.370 nan 0.000 0.495 274 S N 1.774 117.498 115.700 0.040 0.000 2.605 274 S HA 0.016 4.484 4.470 -0.003 0.000 0.217 274 S C 1.410 176.069 174.600 0.098 0.000 0.958 274 S CA 0.376 58.608 58.200 0.054 0.000 0.919 274 S CB -0.101 63.123 63.200 0.040 0.000 0.780 274 S HN 0.348 nan 8.310 nan 0.000 0.507 275 V N -2.903 117.082 119.914 0.118 0.000 3.484 275 V HA 0.287 4.405 4.120 -0.003 0.000 0.252 275 V C 1.976 178.207 176.094 0.228 0.000 1.282 275 V CA 0.662 63.055 62.300 0.155 0.000 1.104 275 V CB -0.585 31.310 31.823 0.121 0.000 0.868 275 V HN 0.321 nan 8.190 nan 0.000 0.457 276 S N 0.897 116.745 115.700 0.246 0.000 2.399 276 S HA -0.075 4.393 4.470 -0.003 0.000 0.231 276 S C 1.553 176.494 174.600 0.569 0.000 1.022 276 S CA 2.089 60.529 58.200 0.399 0.000 0.983 276 S CB -0.585 62.819 63.200 0.339 0.000 0.803 276 S HN 0.692 nan 8.310 nan 0.000 0.480 277 F N 2.846 122.986 119.950 0.316 0.000 2.069 277 F HA -0.184 4.337 4.527 -0.010 0.000 0.298 277 F C 1.900 178.050 175.800 0.583 0.000 1.113 277 F CA 1.714 60.013 58.000 0.498 0.000 1.214 277 F CB -0.357 38.791 39.000 0.247 0.000 0.978 277 F HN 0.096 nan 8.300 nan 0.000 0.474 278 D N 0.194 120.896 120.400 0.503 0.000 2.144 278 D HA -0.156 4.483 4.640 -0.003 0.000 0.200 278 D C 2.131 178.569 176.300 0.229 0.000 0.978 278 D CA 1.381 55.594 54.000 0.356 0.000 0.833 278 D CB -0.427 40.552 40.800 0.298 0.000 0.961 278 D HN 0.506 nan 8.370 nan 0.000 0.470 279 E N -0.657 119.686 120.200 0.239 0.000 2.153 279 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 279 E C 1.539 178.131 176.600 -0.013 0.000 0.988 279 E CA 0.757 57.225 56.400 0.113 0.000 0.811 279 E CB -0.047 29.731 29.700 0.130 0.000 0.746 279 E HN 0.426 nan 8.360 nan 0.000 0.466 280 Y N -2.007 118.261 120.300 -0.054 0.000 2.476 280 Y HA -0.023 4.524 4.550 -0.005 0.000 0.283 280 Y C 1.265 176.785 175.900 -0.634 0.000 1.109 280 Y CA 0.466 58.343 58.100 -0.371 0.000 1.246 280 Y CB 0.212 38.360 38.460 -0.519 0.000 1.068 280 Y HN 0.074 nan 8.280 nan 0.000 0.552 281 W N -0.302 120.950 121.300 -0.079 0.000 3.058 281 W HA 0.186 4.849 4.660 0.004 0.000 0.306 281 W C 0.532 177.128 176.519 0.128 0.000 1.188 281 W CA -0.320 56.981 57.345 -0.074 0.000 1.651 281 W CB 0.399 29.648 29.460 -0.351 0.000 1.051 281 W HN -0.469 nan 8.180 nan 0.000 0.592 282 K N 1.346 121.885 120.400 0.232 0.000 2.219 282 K HA 0.062 4.380 4.320 -0.003 0.000 0.258 282 K C 1.034 177.663 176.600 0.049 0.000 1.008 282 K CA 0.019 56.389 56.287 0.138 0.000 0.928 282 K CB 0.705 33.257 32.500 0.088 0.000 0.983 282 K HN 0.022 nan 8.250 nan 0.000 0.484 283 K N 1.010 121.414 120.400 0.007 0.000 2.152 283 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 283 K C 0.870 177.444 176.600 -0.044 0.000 1.048 283 K CA 1.866 58.139 56.287 -0.024 0.000 0.933 283 K CB 0.062 32.542 32.500 -0.034 0.000 0.721 283 K HN 0.584 nan 8.250 nan 0.000 0.447 284 D N -0.129 120.249 120.400 -0.036 0.000 2.319 284 D HA -0.039 4.599 4.640 -0.003 0.000 0.230 284 D C 0.219 176.479 176.300 -0.066 0.000 1.094 284 D CA -0.016 53.958 54.000 -0.045 0.000 0.856 284 D CB -0.019 40.764 40.800 -0.028 0.000 0.915 284 D HN -0.184 nan 8.370 nan 0.000 0.517 285 S N 0.256 115.903 115.700 -0.089 0.000 2.552 285 S HA 0.114 4.582 4.470 -0.003 0.000 0.289 285 S C 1.248 175.746 174.600 -0.170 0.000 1.304 285 S CA 0.244 58.357 58.200 -0.145 0.000 1.063 285 S CB 0.555 63.633 63.200 -0.204 0.000 0.848 285 S HN 0.393 nan 8.310 nan 0.000 0.499 286 T N 1.995 116.436 114.554 -0.188 0.000 3.092 286 T HA 0.537 4.886 4.350 -0.003 0.000 0.258 286 T C 0.429 174.985 174.700 -0.241 0.000 1.031 286 T CA 0.040 62.036 62.100 -0.174 0.000 0.925 286 T CB 0.068 68.861 68.868 -0.126 0.000 1.036 286 T HN 0.687 nan 8.240 nan 0.000 0.544 287 A N 1.263 123.867 122.820 -0.361 0.000 2.304 287 A HA 0.602 4.921 4.320 -0.003 0.000 0.271 287 A C -0.051 177.298 177.584 -0.393 0.000 1.091 287 A CA -0.713 51.033 52.037 -0.485 0.000 0.812 287 A CB 0.483 18.908 19.000 -0.958 0.000 1.056 287 A HN 0.538 nan 8.150 nan 0.000 0.489 288 E N -0.375 119.625 120.200 -0.333 0.000 2.204 288 E HA 0.476 4.825 4.350 -0.003 0.000 0.276 288 E C -1.403 174.873 176.600 -0.540 0.000 0.974 288 E CA -0.572 55.584 56.400 -0.407 0.000 0.815 288 E CB 1.886 31.466 29.700 -0.200 0.000 1.119 288 E HN 0.414 nan 8.360 nan 0.000 0.393 289 L N 3.764 124.498 121.223 -0.814 0.000 2.376 289 L HA 0.421 4.759 4.340 -0.003 0.000 0.275 289 L C -1.962 174.316 176.870 -0.986 0.000 0.987 289 L CA -0.436 53.952 54.840 -0.754 0.000 0.828 289 L CB 0.563 42.204 42.059 -0.696 0.000 1.249 289 L HN 0.465 nan 8.230 nan 0.000 0.409 290 Y N 3.684 123.752 120.300 -0.386 0.000 2.425 290 Y HA 0.601 5.150 4.550 -0.000 0.000 0.344 290 Y C -0.386 175.234 175.900 -0.467 0.000 0.969 290 Y CA -0.807 56.966 58.100 -0.546 0.000 1.052 290 Y CB 1.908 40.069 38.460 -0.498 0.000 1.215 290 Y HN 0.460 nan 8.280 nan 0.000 0.451 291 H N 3.395 122.392 119.070 -0.122 0.000 2.539 291 H HA 0.305 4.859 4.556 -0.004 0.000 0.332 291 H C -1.378 173.905 175.328 -0.076 0.000 1.031 291 H CA -1.177 54.881 56.048 0.016 0.000 1.206 291 H CB 1.131 30.929 29.762 0.061 0.000 1.446 291 H HN 0.536 nan 8.280 nan 0.000 0.496 292 F N 4.478 124.547 119.950 0.197 0.000 2.411 292 F HA 0.326 4.851 4.527 -0.003 0.000 0.355 292 F C 0.925 176.823 175.800 0.163 0.000 1.117 292 F CA -0.488 57.623 58.000 0.185 0.000 1.139 292 F CB 0.618 39.717 39.000 0.166 0.000 1.120 292 F HN 0.406 nan 8.300 nan 0.000 0.493 293 I N -0.161 120.555 120.570 0.244 0.000 3.191 293 I HA 0.914 5.083 4.170 -0.003 0.000 0.313 293 I C -0.241 175.741 176.117 -0.225 0.000 1.193 293 I CA -1.231 60.137 61.300 0.114 0.000 0.968 293 I CB 1.894 39.938 38.000 0.073 0.000 1.262 293 I HN 0.537 nan 8.210 nan 0.000 0.456 294 G N 1.297 109.950 108.800 -0.244 0.000 2.451 294 G HA2 0.339 4.298 3.960 -0.003 0.000 0.303 294 G HA3 0.339 4.298 3.960 -0.003 0.000 0.303 294 G C 0.413 175.215 174.900 -0.164 0.000 1.166 294 G CA -0.655 44.142 45.100 -0.506 0.000 0.884 294 G HN 0.934 nan 8.290 nan 0.000 0.514 295 K N -0.123 120.191 120.400 -0.143 0.000 2.280 295 K HA -0.081 4.238 4.320 -0.003 0.000 0.202 295 K C 0.754 177.422 176.600 0.114 0.000 1.047 295 K CA 1.354 57.618 56.287 -0.038 0.000 0.942 295 K CB 0.105 32.525 32.500 -0.134 0.000 0.739 295 K HN 0.257 nan 8.250 nan 0.000 0.457 296 D N 1.662 122.183 120.400 0.202 0.000 2.310 296 D HA -0.068 4.571 4.640 -0.003 0.000 0.212 296 D C 1.625 178.076 176.300 0.252 0.000 0.965 296 D CA 0.954 55.108 54.000 0.256 0.000 0.879 296 D CB 0.055 41.030 40.800 0.291 0.000 0.921 296 D HN 0.622 nan 8.370 nan 0.000 0.510 297 I N -3.474 117.230 120.570 0.224 0.000 4.009 297 I HA 0.151 4.319 4.170 -0.003 0.000 0.331 297 I C 1.202 177.440 176.117 0.203 0.000 1.462 297 I CA -0.126 61.333 61.300 0.266 0.000 1.117 297 I CB 0.444 38.601 38.000 0.261 0.000 1.091 297 I HN -0.323 nan 8.210 nan 0.000 0.410 298 V N 0.986 120.998 119.914 0.164 0.000 2.469 298 V HA -0.302 3.816 4.120 -0.003 0.000 0.251 298 V C 2.360 178.467 176.094 0.022 0.000 1.064 298 V CA 2.194 64.581 62.300 0.144 0.000 1.066 298 V CB -0.923 31.032 31.823 0.220 0.000 0.667 298 V HN 0.623 nan 8.190 nan 0.000 0.461 299 Y N 0.202 120.278 120.300 -0.373 0.000 2.181 299 Y HA -0.238 4.309 4.550 -0.005 0.000 0.288 299 Y C 2.141 177.452 175.900 -0.981 0.000 1.146 299 Y CA 1.760 59.229 58.100 -1.052 0.000 1.164 299 Y CB -0.378 37.145 38.460 -1.562 0.000 0.982 299 Y HN 0.269 nan 8.280 nan 0.000 0.515 300 F N -1.158 118.501 119.950 -0.484 0.000 2.113 300 F HA -0.234 4.289 4.527 -0.007 0.000 0.297 300 F C 2.115 177.816 175.800 -0.164 0.000 1.103 300 F CA 0.889 58.632 58.000 -0.429 0.000 1.248 300 F CB -0.629 37.929 39.000 -0.737 0.000 0.999 300 F HN -0.004 nan 8.300 nan 0.000 0.475 301 L N -0.363 120.918 121.223 0.097 0.000 2.418 301 L HA -0.012 4.326 4.340 -0.003 0.000 0.218 301 L C 2.305 179.336 176.870 0.268 0.000 1.125 301 L CA 1.550 56.486 54.840 0.161 0.000 0.835 301 L CB -1.365 40.738 42.059 0.073 0.000 0.953 301 L HN 0.299 nan 8.230 nan 0.000 0.454 302 S N -2.089 113.692 115.700 0.136 0.000 2.497 302 S HA 0.138 4.606 4.470 -0.003 0.000 0.218 302 S C 1.621 176.312 174.600 0.152 0.000 1.023 302 S CA -0.132 58.221 58.200 0.255 0.000 0.913 302 S CB 0.377 63.663 63.200 0.143 0.000 0.800 302 S HN 0.289 nan 8.310 nan 0.000 0.505 303 L N -1.124 120.002 121.223 -0.161 0.000 2.777 303 L HA 0.433 4.771 4.340 -0.003 0.000 0.172 303 L C 2.142 178.977 176.870 -0.058 0.000 1.179 303 L CA 0.263 54.953 54.840 -0.250 0.000 0.859 303 L CB -0.628 40.945 42.059 -0.810 0.000 1.269 303 L HN 0.179 nan 8.230 nan 0.000 0.511 304 F N -0.211 119.664 119.950 -0.124 0.000 2.069 304 F HA -0.341 4.187 4.527 0.002 0.000 0.298 304 F C 2.524 178.392 175.800 0.113 0.000 1.113 304 F CA 1.572 59.559 58.000 -0.023 0.000 1.214 304 F CB -0.416 38.367 39.000 -0.361 0.000 0.978 304 F HN 0.295 nan 8.300 nan 0.000 0.474 305 W N 2.777 124.151 121.300 0.123 0.000 2.332 305 W HA -0.174 4.481 4.660 -0.008 0.000 0.321 305 W C -1.073 175.429 176.519 -0.028 0.000 1.219 305 W CA 1.332 58.709 57.345 0.054 0.000 1.277 305 W CB -1.523 27.974 29.460 0.061 0.000 1.161 305 W HN -0.041 nan 8.180 nan 0.000 0.476 306 P HA -0.147 nan 4.420 nan 0.000 0.217 306 P C 1.531 178.630 177.300 -0.336 0.000 1.150 306 P CA 2.965 65.848 63.100 -0.361 0.000 0.832 306 P CB -0.484 30.989 31.700 -0.379 0.000 0.787 307 A N -1.001 121.655 122.820 -0.273 0.000 1.898 307 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 307 A C 2.177 179.369 177.584 -0.654 0.000 1.181 307 A CA 1.774 53.412 52.037 -0.666 0.000 0.620 307 A CB -1.432 17.262 19.000 -0.510 0.000 0.819 307 A HN 0.090 nan 8.150 nan 0.000 0.442 308 M N -0.590 118.788 119.600 -0.370 0.000 2.080 308 M HA -0.136 4.343 4.480 -0.003 0.000 0.260 308 M C 2.133 178.287 176.300 -0.244 0.000 1.068 308 M CA 1.516 56.583 55.300 -0.387 0.000 1.109 308 M CB -0.542 31.920 32.600 -0.230 0.000 1.342 308 M HN 0.376 nan 8.290 nan 0.000 0.405 309 L N -0.495 120.525 121.223 -0.338 0.000 2.017 309 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 309 L C 2.478 179.311 176.870 -0.062 0.000 1.073 309 L CA 1.398 56.102 54.840 -0.227 0.000 0.745 309 L CB -0.672 41.111 42.059 -0.461 0.000 0.894 309 L HN 0.288 nan 8.230 nan 0.000 0.432 310 E N 0.513 120.632 120.200 -0.135 0.000 2.058 310 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 310 E C 2.096 178.773 176.600 0.130 0.000 0.997 310 E CA 1.514 57.913 56.400 -0.002 0.000 0.801 310 E CB -0.339 29.387 29.700 0.044 0.000 0.746 310 E HN 0.365 nan 8.360 nan 0.000 0.450 311 G N -0.861 108.006 108.800 0.112 0.000 2.559 311 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.216 311 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.216 311 G C 1.234 176.325 174.900 0.319 0.000 1.126 311 G CA 0.912 46.205 45.100 0.321 0.000 0.778 311 G HN 0.364 nan 8.290 nan 0.000 0.543 312 S N -0.950 114.864 115.700 0.191 0.000 2.663 312 S HA 0.213 4.681 4.470 -0.003 0.000 0.243 312 S C 0.620 175.221 174.600 0.001 0.000 1.009 312 S CA 0.037 58.340 58.200 0.172 0.000 0.988 312 S CB -0.037 63.327 63.200 0.274 0.000 0.896 312 S HN 0.220 nan 8.310 nan 0.000 0.502 313 N N 0.164 118.860 118.700 -0.006 0.000 2.754 313 N HA -0.145 4.593 4.740 -0.003 0.000 0.248 313 N C -1.200 174.137 175.510 -0.289 0.000 1.093 313 N CA 0.576 53.546 53.050 -0.134 0.000 0.699 313 N CB -1.968 36.414 38.487 -0.176 0.000 1.016 313 N HN 0.645 nan 8.380 nan 0.000 0.552 314 F N -0.242 119.714 119.950 0.009 0.000 2.556 314 F HA 0.582 5.094 4.527 -0.026 0.000 0.327 314 F C 1.083 176.858 175.800 -0.041 0.000 1.059 314 F CA -1.184 56.833 58.000 0.027 0.000 0.953 314 F CB 0.975 40.007 39.000 0.053 0.000 1.227 314 F HN -0.036 nan 8.300 nan 0.000 0.478 315 R N 1.118 121.731 120.500 0.187 0.000 2.774 315 R HA 0.424 4.762 4.340 -0.003 0.000 0.269 315 R C -1.263 174.966 176.300 -0.120 0.000 1.068 315 R CA -0.493 55.590 56.100 -0.028 0.000 1.180 315 R CB 0.200 30.433 30.300 -0.111 0.000 1.077 315 R HN 0.530 nan 8.270 nan 0.000 0.513 316 K N 0.971 121.224 120.400 -0.244 0.000 2.211 316 K HA 0.450 4.768 4.320 -0.003 0.000 0.237 316 K C -2.385 174.002 176.600 -0.355 0.000 1.002 316 K CA -2.264 53.803 56.287 -0.365 0.000 0.885 316 K CB 1.073 33.281 32.500 -0.486 0.000 1.136 316 K HN 0.447 nan 8.250 nan 0.000 0.448 317 P HA 0.015 nan 4.420 nan 0.000 0.265 317 P C -0.225 176.945 177.300 -0.217 0.000 1.193 317 P CA 0.355 63.327 63.100 -0.215 0.000 0.765 317 P CB 0.726 32.482 31.700 0.094 0.000 0.823 318 S N 1.033 116.524 115.700 -0.348 0.000 2.387 318 S HA -0.033 4.435 4.470 -0.003 0.000 0.226 318 S C 0.841 175.430 174.600 -0.018 0.000 1.026 318 S CA 1.162 59.202 58.200 -0.267 0.000 0.972 318 S CB -0.356 62.483 63.200 -0.601 0.000 0.814 318 S HN 0.579 nan 8.310 nan 0.000 0.477 319 N N -0.902 117.743 118.700 -0.092 0.000 3.127 319 N HA 0.369 5.108 4.740 -0.003 0.000 0.239 319 N C -2.210 173.142 175.510 -0.264 0.000 1.407 319 N CA -0.441 52.586 53.050 -0.039 0.000 0.891 319 N CB 0.839 39.286 38.487 -0.066 0.000 1.447 319 N HN -0.010 nan 8.380 nan 0.000 0.507 320 L N 1.551 122.618 121.223 -0.260 0.000 2.341 320 L HA 0.573 4.912 4.340 -0.003 0.000 0.278 320 L C -0.755 175.912 176.870 -0.338 0.000 1.005 320 L CA -0.671 54.021 54.840 -0.247 0.000 0.818 320 L CB 1.552 43.609 42.059 -0.004 0.000 1.259 320 L HN 0.445 nan 8.230 nan 0.000 0.418 321 F N 2.898 122.649 119.950 -0.332 0.000 2.325 321 F HA 0.431 4.959 4.527 0.000 0.000 0.369 321 F C -0.044 175.590 175.800 -0.277 0.000 1.095 321 F CA -1.112 56.593 58.000 -0.490 0.000 1.082 321 F CB 1.728 40.053 39.000 -1.124 0.000 1.289 321 F HN 0.095 nan 8.300 nan 0.000 0.462 322 V N 2.903 122.802 119.914 -0.024 0.000 2.481 322 V HA 0.313 4.432 4.120 -0.003 0.000 0.286 322 V C -0.261 175.791 176.094 -0.070 0.000 1.042 322 V CA -0.694 61.555 62.300 -0.085 0.000 0.928 322 V CB 1.166 32.920 31.823 -0.115 0.000 0.986 322 V HN 0.735 nan 8.190 nan 0.000 0.462 323 H N 1.716 120.780 119.070 -0.009 0.000 2.771 323 H HA 0.882 5.437 4.556 -0.003 0.000 0.367 323 H C 0.189 175.484 175.328 -0.055 0.000 1.172 323 H CA -0.291 55.732 56.048 -0.041 0.000 1.186 323 H CB 1.427 31.180 29.762 -0.015 0.000 1.790 323 H HN 0.710 nan 8.280 nan 0.000 0.556 324 G N -0.514 108.342 108.800 0.093 0.000 2.531 324 G HA2 0.265 4.223 3.960 -0.003 0.000 0.281 324 G HA3 0.265 4.223 3.960 -0.003 0.000 0.281 324 G C -0.851 174.165 174.900 0.193 0.000 1.382 324 G CA -1.075 44.007 45.100 -0.030 0.000 1.045 324 G HN 0.613 nan 8.290 nan 0.000 0.533 325 Y N -1.649 118.702 120.300 0.085 0.000 2.298 325 Y HA 0.382 4.930 4.550 -0.003 0.000 0.329 325 Y C 0.510 176.432 175.900 0.037 0.000 1.293 325 Y CA -1.002 57.144 58.100 0.077 0.000 1.388 325 Y CB 1.370 39.862 38.460 0.054 0.000 1.309 325 Y HN 0.045 nan 8.280 nan 0.000 0.544 326 V N 1.541 121.574 119.914 0.199 0.000 2.394 326 V HA 0.286 4.404 4.120 -0.003 0.000 0.282 326 V C 0.010 176.173 176.094 0.114 0.000 1.031 326 V CA -0.640 61.716 62.300 0.093 0.000 0.881 326 V CB 1.327 33.172 31.823 0.037 0.000 0.982 326 V HN 0.887 nan 8.190 nan 0.000 0.451 327 T N 1.855 116.479 114.554 0.117 0.000 2.932 327 T HA 0.810 5.159 4.350 -0.003 0.000 0.289 327 T C -0.777 173.985 174.700 0.103 0.000 1.039 327 T CA -0.798 61.365 62.100 0.106 0.000 1.024 327 T CB 1.960 70.891 68.868 0.106 0.000 1.090 327 T HN 0.280 nan 8.240 nan 0.000 0.496 328 V N 2.809 122.774 119.914 0.085 0.000 2.487 328 V HA 0.427 4.546 4.120 -0.003 0.000 0.298 328 V C -0.189 175.946 176.094 0.070 0.000 1.028 328 V CA -0.989 61.355 62.300 0.073 0.000 0.860 328 V CB 1.019 32.879 31.823 0.063 0.000 0.991 328 V HN 1.058 nan 8.190 nan 0.000 0.427 329 N N 3.912 122.654 118.700 0.071 0.000 2.735 329 N HA -0.216 4.522 4.740 -0.003 0.000 0.248 329 N C 1.181 176.733 175.510 0.071 0.000 1.083 329 N CA 1.670 54.762 53.050 0.070 0.000 0.703 329 N CB -1.146 37.377 38.487 0.059 0.000 1.005 329 N HN 1.555 nan 8.380 nan 0.000 0.550 330 G N -2.594 106.255 108.800 0.080 0.000 2.225 330 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.254 330 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.254 330 G C 0.183 175.124 174.900 0.068 0.000 0.988 330 G CA 0.887 46.031 45.100 0.074 0.000 0.625 330 G HN 1.282 nan 8.290 nan 0.000 0.527 331 A N -0.384 122.475 122.820 0.065 0.000 2.386 331 A HA 0.800 5.118 4.320 -0.003 0.000 0.308 331 A C 0.340 177.960 177.584 0.060 0.000 1.128 331 A CA 0.357 52.429 52.037 0.058 0.000 0.789 331 A CB 1.076 20.104 19.000 0.046 0.000 1.325 331 A HN 0.778 nan 8.150 nan 0.000 0.437 332 K N 1.188 121.618 120.400 0.050 0.000 2.518 332 K HA 0.121 4.439 4.320 -0.003 0.000 0.276 332 K C -0.127 176.495 176.600 0.037 0.000 0.974 332 K CA 0.190 56.497 56.287 0.034 0.000 0.986 332 K CB 0.087 32.588 32.500 0.002 0.000 0.901 332 K HN 0.701 nan 8.250 nan 0.000 0.497 333 M N 2.442 122.072 119.600 0.049 0.000 2.261 333 M HA -0.084 4.394 4.480 -0.003 0.000 0.350 333 M C 0.253 176.597 176.300 0.074 0.000 1.343 333 M CA 0.764 56.125 55.300 0.101 0.000 1.003 333 M CB 0.607 33.327 32.600 0.199 0.000 1.848 333 M HN 0.524 nan 8.290 nan 0.000 0.456 334 S N 2.751 118.503 115.700 0.087 0.000 2.552 334 S HA 0.311 4.779 4.470 -0.003 0.000 0.314 334 S C 0.623 175.269 174.600 0.076 0.000 1.099 334 S CA -0.858 57.367 58.200 0.043 0.000 1.070 334 S CB 1.086 64.304 63.200 0.030 0.000 0.998 334 S HN 0.770 nan 8.310 nan 0.000 0.474 335 K N 2.173 122.590 120.400 0.027 0.000 2.026 335 K HA -0.094 4.225 4.320 -0.003 0.000 0.208 335 K C 2.325 178.955 176.600 0.050 0.000 1.048 335 K CA 1.753 58.076 56.287 0.060 0.000 0.929 335 K CB -0.277 32.203 32.500 -0.034 0.000 0.713 335 K HN 0.793 nan 8.250 nan 0.000 0.439 336 S N 1.177 116.888 115.700 0.018 0.000 2.400 336 S HA -0.151 4.317 4.470 -0.003 0.000 0.232 336 S C 1.869 176.487 174.600 0.029 0.000 1.025 336 S CA 0.954 59.165 58.200 0.018 0.000 0.993 336 S CB -0.235 62.968 63.200 0.005 0.000 0.808 336 S HN 0.255 nan 8.310 nan 0.000 0.478 337 R N 0.795 121.317 120.500 0.037 0.000 2.297 337 R HA 0.236 4.575 4.340 -0.003 0.000 0.197 337 R C 1.437 177.767 176.300 0.049 0.000 0.943 337 R CA 0.417 56.541 56.100 0.040 0.000 1.038 337 R CB -0.288 30.036 30.300 0.040 0.000 0.957 337 R HN 0.622 nan 8.270 nan 0.000 0.484 338 G N 1.397 110.237 108.800 0.066 0.000 2.160 338 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.244 338 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.244 338 G C 0.677 175.626 174.900 0.081 0.000 1.022 338 G CA 0.807 45.951 45.100 0.073 0.000 0.741 338 G HN 0.455 nan 8.290 nan 0.000 0.508 339 T N -2.997 111.618 114.554 0.102 0.000 3.069 339 T HA 0.440 4.788 4.350 -0.003 0.000 0.252 339 T C 0.706 175.488 174.700 0.136 0.000 1.053 339 T CA 0.165 62.324 62.100 0.098 0.000 0.964 339 T CB 0.224 69.141 68.868 0.082 0.000 1.005 339 T HN 0.799 nan 8.240 nan 0.000 0.532 340 F N 3.098 123.056 119.950 0.013 0.000 2.462 340 F HA 0.580 5.105 4.527 -0.003 0.000 0.354 340 F C -0.595 175.233 175.800 0.047 0.000 1.192 340 F CA -2.653 55.346 58.000 -0.003 0.000 1.173 340 F CB -0.316 38.670 39.000 -0.022 0.000 1.402 340 F HN 0.058 nan 8.300 nan 0.000 0.595 341 I N 6.173 126.597 120.570 -0.243 0.000 2.336 341 I HA 0.252 4.421 4.170 -0.003 0.000 0.292 341 I C -0.004 175.994 176.117 -0.199 0.000 0.991 341 I CA -0.763 60.457 61.300 -0.134 0.000 1.227 341 I CB 1.242 39.284 38.000 0.070 0.000 1.366 341 I HN 0.382 nan 8.210 nan 0.000 0.466 342 K N 3.902 124.237 120.400 -0.109 0.000 2.185 342 K HA 0.402 4.720 4.320 -0.003 0.000 0.271 342 K C 0.953 177.614 176.600 0.103 0.000 1.013 342 K CA -0.291 55.971 56.287 -0.042 0.000 0.943 342 K CB 1.334 33.832 32.500 -0.004 0.000 0.998 342 K HN 0.739 nan 8.250 nan 0.000 0.468 343 A N 1.601 124.466 122.820 0.075 0.000 1.933 343 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 343 A C 2.134 179.935 177.584 0.361 0.000 1.175 343 A CA 2.173 54.336 52.037 0.209 0.000 0.628 343 A CB -0.741 18.266 19.000 0.012 0.000 0.814 343 A HN 0.829 nan 8.150 nan 0.000 0.444 344 S N -0.850 114.960 115.700 0.183 0.000 2.368 344 S HA -0.156 4.312 4.470 -0.003 0.000 0.225 344 S C 1.862 176.561 174.600 0.165 0.000 1.030 344 S CA 1.936 60.223 58.200 0.145 0.000 0.999 344 S CB -1.225 62.014 63.200 0.065 0.000 0.844 344 S HN 0.484 nan 8.310 nan 0.000 0.459 345 T N 1.312 115.975 114.554 0.181 0.000 2.708 345 T HA -0.093 4.255 4.350 -0.003 0.000 0.266 345 T C 1.347 176.229 174.700 0.303 0.000 1.037 345 T CA 1.167 63.388 62.100 0.200 0.000 1.146 345 T CB -0.603 68.368 68.868 0.172 0.000 0.865 345 T HN 0.624 nan 8.240 nan 0.000 0.435 346 W N 2.105 123.523 121.300 0.197 0.000 2.304 346 W HA -0.155 4.504 4.660 -0.002 0.000 0.315 346 W C 1.534 178.186 176.519 0.221 0.000 1.233 346 W CA 1.133 58.633 57.345 0.259 0.000 1.261 346 W CB -0.699 28.955 29.460 0.323 0.000 1.150 346 W HN 0.257 nan 8.180 nan 0.000 0.494 347 L N 1.208 122.612 121.223 0.301 0.000 2.353 347 L HA -0.231 4.108 4.340 -0.003 0.000 0.220 347 L C 1.948 178.763 176.870 -0.092 0.000 1.133 347 L CA 0.833 55.708 54.840 0.058 0.000 0.798 347 L CB -0.921 41.138 42.059 0.001 0.000 0.922 347 L HN -0.022 nan 8.230 nan 0.000 0.445 348 N N -1.094 117.533 118.700 -0.122 0.000 2.409 348 N HA -0.091 4.647 4.740 -0.003 0.000 0.179 348 N C 1.581 176.740 175.510 -0.585 0.000 1.032 348 N CA 0.936 53.794 53.050 -0.320 0.000 0.898 348 N CB 0.044 38.312 38.487 -0.366 0.000 0.971 348 N HN 0.514 nan 8.380 nan 0.000 0.441 349 H N -1.881 116.935 119.070 -0.423 0.000 2.545 349 H HA 0.235 4.790 4.556 -0.003 0.000 0.283 349 H C 0.034 174.729 175.328 -1.056 0.000 0.997 349 H CA 0.317 55.906 56.048 -0.764 0.000 1.269 349 H CB 0.705 29.901 29.762 -0.943 0.000 1.451 349 H HN 0.023 nan 8.280 nan 0.000 0.508 350 F N 1.366 121.089 119.950 -0.379 0.000 2.640 350 F HA 0.203 4.728 4.527 -0.003 0.000 0.324 350 F C 0.041 175.771 175.800 -0.116 0.000 1.077 350 F CA -1.387 56.438 58.000 -0.291 0.000 0.965 350 F CB 1.331 40.050 39.000 -0.468 0.000 1.351 350 F HN -0.041 nan 8.300 nan 0.000 0.487 351 D N 0.616 121.185 120.400 0.281 0.000 2.423 351 D HA 0.373 5.012 4.640 -0.003 0.000 0.255 351 D C 0.689 177.207 176.300 0.363 0.000 1.174 351 D CA -0.352 53.771 54.000 0.205 0.000 1.008 351 D CB 0.925 41.804 40.800 0.132 0.000 1.101 351 D HN 0.557 nan 8.370 nan 0.000 0.516 352 A N 0.264 123.168 122.820 0.140 0.000 1.929 352 A HA -0.154 4.165 4.320 -0.003 0.000 0.216 352 A C 1.660 179.446 177.584 0.338 0.000 1.176 352 A CA 1.343 53.438 52.037 0.096 0.000 0.628 352 A CB -0.632 18.289 19.000 -0.132 0.000 0.816 352 A HN 0.575 nan 8.150 nan 0.000 0.444 353 D N 0.412 121.005 120.400 0.321 0.000 2.149 353 D HA -0.155 4.483 4.640 -0.003 0.000 0.198 353 D C 2.476 179.031 176.300 0.424 0.000 0.990 353 D CA 1.786 55.994 54.000 0.346 0.000 0.839 353 D CB -0.298 40.714 40.800 0.354 0.000 0.948 353 D HN 0.590 nan 8.370 nan 0.000 0.460 354 S N 0.299 116.328 115.700 0.548 0.000 2.356 354 S HA -0.168 4.300 4.470 -0.003 0.000 0.223 354 S C 2.025 177.026 174.600 0.668 0.000 1.032 354 S CA 0.719 59.296 58.200 0.628 0.000 1.005 354 S CB -0.609 63.031 63.200 0.733 0.000 0.867 354 S HN 0.211 nan 8.310 nan 0.000 0.449 355 L N 1.757 123.284 121.223 0.507 0.000 2.072 355 L HA 0.168 4.507 4.340 -0.003 0.000 0.205 355 L C 2.660 179.515 176.870 -0.025 0.000 1.079 355 L CA 1.413 56.230 54.840 -0.037 0.000 0.752 355 L CB -0.602 41.100 42.059 -0.594 0.000 0.906 355 L HN 0.190 nan 8.230 nan 0.000 0.436 356 R N -1.789 118.827 120.500 0.194 0.000 2.083 356 R HA -0.243 4.095 4.340 -0.003 0.000 0.237 356 R C 2.269 178.715 176.300 0.244 0.000 1.137 356 R CA 2.015 58.249 56.100 0.223 0.000 0.951 356 R CB -0.846 29.601 30.300 0.245 0.000 0.851 356 R HN 0.412 nan 8.270 nan 0.000 0.434 357 Y N 0.269 120.683 120.300 0.190 0.000 2.145 357 Y HA -0.303 4.246 4.550 -0.003 0.000 0.286 357 Y C 2.163 178.190 175.900 0.212 0.000 1.145 357 Y CA 1.419 59.623 58.100 0.173 0.000 1.148 357 Y CB -0.625 37.915 38.460 0.133 0.000 0.981 357 Y HN 0.047 nan 8.280 nan 0.000 0.507 358 Y N -0.481 119.860 120.300 0.070 0.000 2.128 358 Y HA -0.354 4.194 4.550 -0.003 0.000 0.284 358 Y C 2.326 178.266 175.900 0.067 0.000 1.154 358 Y CA 2.213 60.332 58.100 0.031 0.000 1.149 358 Y CB -0.920 37.685 38.460 0.240 0.000 0.976 358 Y HN 0.274 nan 8.280 nan 0.000 0.505 359 Y N -0.962 119.430 120.300 0.154 0.000 2.145 359 Y HA -0.315 4.233 4.550 -0.002 0.000 0.286 359 Y C 2.561 178.473 175.900 0.021 0.000 1.145 359 Y CA 1.114 59.260 58.100 0.075 0.000 1.148 359 Y CB -0.495 38.010 38.460 0.075 0.000 0.981 359 Y HN 0.075 nan 8.280 nan 0.000 0.507 360 T N -0.030 114.649 114.554 0.208 0.000 2.788 360 T HA -0.218 4.130 4.350 -0.003 0.000 0.268 360 T C 1.990 176.734 174.700 0.075 0.000 1.044 360 T CA 1.111 63.340 62.100 0.216 0.000 1.139 360 T CB -0.437 68.503 68.868 0.119 0.000 0.867 360 T HN 0.453 nan 8.240 nan 0.000 0.454 361 A N 1.113 123.804 122.820 -0.215 0.000 2.067 361 A HA -0.047 4.271 4.320 -0.003 0.000 0.219 361 A C 2.235 179.710 177.584 -0.182 0.000 1.158 361 A CA 1.084 52.946 52.037 -0.292 0.000 0.661 361 A CB -0.126 18.527 19.000 -0.579 0.000 0.801 361 A HN 0.211 nan 8.150 nan 0.000 0.452 362 K N -0.850 119.461 120.400 -0.148 0.000 2.334 362 K HA 0.298 4.617 4.320 -0.003 0.000 0.195 362 K C 0.363 176.944 176.600 -0.032 0.000 1.045 362 K CA -0.056 56.172 56.287 -0.099 0.000 1.004 362 K CB -0.137 32.307 32.500 -0.093 0.000 0.837 362 K HN 0.425 nan 8.250 nan 0.000 0.510 363 L N 1.904 123.140 121.223 0.021 0.000 2.467 363 L HA -0.000 4.338 4.340 -0.003 0.000 0.270 363 L C 0.869 177.705 176.870 -0.057 0.000 1.205 363 L CA 0.058 54.888 54.840 -0.017 0.000 0.828 363 L CB 0.737 42.803 42.059 0.012 0.000 1.101 363 L HN 0.142 nan 8.230 nan 0.000 0.479 364 S N -1.105 114.509 115.700 -0.143 0.000 2.819 364 S HA 0.268 4.737 4.470 -0.003 0.000 0.299 364 S C 0.316 174.780 174.600 -0.227 0.000 1.192 364 S CA -0.046 58.061 58.200 -0.156 0.000 0.847 364 S CB 1.287 64.422 63.200 -0.107 0.000 1.224 364 S HN 0.552 nan 8.310 nan 0.000 0.537 365 S N -0.377 115.203 115.700 -0.201 0.000 2.603 365 S HA 0.255 4.723 4.470 -0.003 0.000 0.220 365 S C 0.637 175.132 174.600 -0.174 0.000 0.967 365 S CA -0.545 57.520 58.200 -0.225 0.000 0.920 365 S CB -0.510 62.572 63.200 -0.197 0.000 0.773 365 S HN 0.613 nan 8.310 nan 0.000 0.529 366 R N 0.756 121.170 120.500 -0.143 0.000 2.608 366 R HA 0.498 4.836 4.340 -0.003 0.000 0.255 366 R C 1.120 177.352 176.300 -0.113 0.000 1.086 366 R CA -0.365 55.661 56.100 -0.122 0.000 1.125 366 R CB 0.455 30.691 30.300 -0.106 0.000 1.193 366 R HN 0.396 nan 8.270 nan 0.000 0.553 367 I N -2.057 118.444 120.570 -0.115 0.000 3.861 367 I HA 0.180 4.349 4.170 -0.003 0.000 0.329 367 I C -0.532 175.514 176.117 -0.119 0.000 1.321 367 I CA -0.395 60.834 61.300 -0.118 0.000 1.126 367 I CB -0.071 37.840 38.000 -0.148 0.000 1.018 367 I HN 0.153 nan 8.210 nan 0.000 0.407 368 D N 2.896 123.237 120.400 -0.099 0.000 2.400 368 D HA 0.047 4.685 4.640 -0.003 0.000 0.238 368 D C -0.101 176.160 176.300 -0.065 0.000 1.157 368 D CA 0.310 54.258 54.000 -0.086 0.000 0.889 368 D CB 0.728 41.488 40.800 -0.066 0.000 1.199 368 D HN 0.190 nan 8.370 nan 0.000 0.436 369 D N 0.473 120.841 120.400 -0.053 0.000 2.399 369 D HA 0.119 4.758 4.640 -0.003 0.000 0.241 369 D C 0.277 176.588 176.300 0.018 0.000 1.133 369 D CA 0.061 54.061 54.000 0.000 0.000 0.890 369 D CB 0.839 41.666 40.800 0.044 0.000 1.201 369 D HN 0.134 nan 8.370 nan 0.000 0.432 370 I N 1.741 122.329 120.570 0.029 0.000 2.339 370 I HA 0.129 4.297 4.170 -0.003 0.000 0.290 370 I C 0.089 176.269 176.117 0.104 0.000 0.994 370 I CA -0.623 60.697 61.300 0.033 0.000 1.191 370 I CB 1.111 39.078 38.000 -0.055 0.000 1.343 370 I HN 0.198 nan 8.210 nan 0.000 0.458 371 D N 6.001 126.491 120.400 0.149 0.000 2.274 371 D HA 0.303 4.941 4.640 -0.003 0.000 0.239 371 D C -0.682 175.810 176.300 0.319 0.000 1.104 371 D CA -0.398 53.717 54.000 0.191 0.000 0.840 371 D CB 1.185 42.075 40.800 0.151 0.000 1.100 371 D HN 0.280 nan 8.370 nan 0.000 0.477 372 L N 5.371 126.745 121.223 0.252 0.000 2.315 372 L HA 0.344 4.682 4.340 -0.003 0.000 0.278 372 L C -0.622 176.275 176.870 0.045 0.000 1.088 372 L CA -0.362 54.568 54.840 0.149 0.000 0.899 372 L CB -0.030 42.042 42.059 0.021 0.000 1.277 372 L HN 0.353 nan 8.230 nan 0.000 0.431 373 N N 4.518 123.285 118.700 0.111 0.000 2.408 373 N HA 0.090 4.828 4.740 -0.003 0.000 0.257 373 N C 0.963 176.491 175.510 0.031 0.000 1.064 373 N CA -0.158 52.952 53.050 0.100 0.000 0.952 373 N CB 0.953 39.543 38.487 0.172 0.000 1.093 373 N HN 0.749 nan 8.380 nan 0.000 0.490 374 L N 2.617 123.855 121.223 0.026 0.000 2.079 374 L HA -0.144 4.195 4.340 -0.003 0.000 0.210 374 L C 2.197 179.146 176.870 0.131 0.000 1.081 374 L CA 1.026 55.898 54.840 0.054 0.000 0.752 374 L CB -0.174 41.916 42.059 0.051 0.000 0.896 374 L HN 0.567 nan 8.230 nan 0.000 0.433 375 E N 0.023 120.288 120.200 0.109 0.000 2.072 375 E HA -0.257 4.092 4.350 -0.003 0.000 0.191 375 E C 1.706 178.380 176.600 0.124 0.000 0.985 375 E CA 1.586 58.050 56.400 0.107 0.000 0.801 375 E CB -0.144 29.609 29.700 0.089 0.000 0.750 375 E HN 0.476 nan 8.360 nan 0.000 0.452 376 D N -0.116 120.378 120.400 0.158 0.000 2.178 376 D HA -0.153 4.486 4.640 -0.003 0.000 0.202 376 D C 1.785 178.255 176.300 0.284 0.000 0.974 376 D CA 0.460 54.595 54.000 0.225 0.000 0.841 376 D CB -0.158 40.825 40.800 0.304 0.000 0.953 376 D HN 0.052 nan 8.370 nan 0.000 0.478 377 F N 0.516 120.449 119.950 -0.028 0.000 2.069 377 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 377 F C 2.009 177.813 175.800 0.007 0.000 1.113 377 F CA 1.260 59.145 58.000 -0.191 0.000 1.214 377 F CB -0.657 38.066 39.000 -0.463 0.000 0.978 377 F HN -0.101 nan 8.300 nan 0.000 0.474 378 V N 0.768 120.586 119.914 -0.160 0.000 2.295 378 V HA -0.333 3.786 4.120 -0.003 0.000 0.246 378 V C 2.431 178.462 176.094 -0.106 0.000 1.049 378 V CA 2.374 64.547 62.300 -0.212 0.000 1.024 378 V CB -0.911 30.905 31.823 -0.011 0.000 0.648 378 V HN 0.428 nan 8.190 nan 0.000 0.447 379 Q N -0.533 119.268 119.800 0.002 0.000 2.084 379 Q HA -0.239 4.099 4.340 -0.003 0.000 0.202 379 Q C 2.507 178.537 176.000 0.051 0.000 0.978 379 Q CA 1.783 57.608 55.803 0.036 0.000 0.844 379 Q CB -0.238 28.541 28.738 0.069 0.000 0.898 379 Q HN 0.523 nan 8.270 nan 0.000 0.426 380 R N 0.224 120.788 120.500 0.107 0.000 2.075 380 R HA -0.101 4.237 4.340 -0.003 0.000 0.232 380 R C 2.185 178.565 176.300 0.133 0.000 1.126 380 R CA 0.925 57.127 56.100 0.171 0.000 0.963 380 R CB -0.000 30.484 30.300 0.307 0.000 0.858 380 R HN 0.073 nan 8.270 nan 0.000 0.435 381 V N 1.843 121.769 119.914 0.020 0.000 2.295 381 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 381 V C 1.835 177.887 176.094 -0.069 0.000 1.049 381 V CA 1.894 64.155 62.300 -0.064 0.000 1.024 381 V CB -0.570 31.098 31.823 -0.258 0.000 0.648 381 V HN 0.415 nan 8.190 nan 0.000 0.447 382 N N 0.517 119.190 118.700 -0.045 0.000 2.120 382 N HA -0.099 4.639 4.740 -0.003 0.000 0.188 382 N C 1.854 177.361 175.510 -0.005 0.000 1.024 382 N CA 1.700 54.746 53.050 -0.006 0.000 0.852 382 N CB -0.503 37.984 38.487 0.001 0.000 1.003 382 N HN 0.491 nan 8.380 nan 0.000 0.424 383 A N 1.005 123.829 122.820 0.007 0.000 1.897 383 A HA -0.098 4.220 4.320 -0.003 0.000 0.215 383 A C 1.728 179.314 177.584 0.004 0.000 1.181 383 A CA 1.526 53.574 52.037 0.018 0.000 0.620 383 A CB -0.253 18.771 19.000 0.041 0.000 0.821 383 A HN 0.119 nan 8.150 nan 0.000 0.443 384 D N -0.343 120.049 120.400 -0.014 0.000 2.197 384 D HA -0.009 4.629 4.640 -0.003 0.000 0.212 384 D C 1.922 178.102 176.300 -0.199 0.000 0.963 384 D CA 0.767 54.729 54.000 -0.064 0.000 0.864 384 D CB -0.191 40.611 40.800 0.002 0.000 1.009 384 D HN 0.294 nan 8.370 nan 0.000 0.479 385 I N 0.727 121.096 120.570 -0.336 0.000 2.235 385 I HA -0.107 4.062 4.170 -0.003 0.000 0.241 385 I C 2.490 178.479 176.117 -0.213 0.000 1.085 385 I CA 0.647 61.694 61.300 -0.422 0.000 1.378 385 I CB -1.059 36.497 38.000 -0.740 0.000 1.076 385 I HN -0.113 nan 8.210 nan 0.000 0.415 386 V N 1.366 121.217 119.914 -0.105 0.000 2.283 386 V HA -0.165 3.954 4.120 -0.003 0.000 0.243 386 V C 2.073 178.174 176.094 0.012 0.000 1.039 386 V CA 1.614 63.922 62.300 0.013 0.000 1.016 386 V CB -0.670 31.198 31.823 0.075 0.000 0.650 386 V HN 0.426 nan 8.190 nan 0.000 0.449 387 N N -0.524 118.178 118.700 0.004 0.000 2.424 387 N HA 0.001 4.740 4.740 -0.003 0.000 0.178 387 N C 1.633 177.163 175.510 0.033 0.000 1.060 387 N CA 0.689 53.749 53.050 0.018 0.000 0.901 387 N CB 0.337 38.834 38.487 0.016 0.000 0.979 387 N HN 0.542 nan 8.380 nan 0.000 0.451 388 K N -0.135 120.282 120.400 0.027 0.000 2.266 388 K HA 0.158 4.476 4.320 -0.003 0.000 0.209 388 K C 1.925 178.581 176.600 0.093 0.000 1.065 388 K CA 0.253 56.576 56.287 0.060 0.000 0.946 388 K CB 0.191 32.721 32.500 0.050 0.000 1.069 388 K HN -0.163 nan 8.250 nan 0.000 0.472 389 V N 1.437 121.391 119.914 0.067 0.000 2.256 389 V HA -0.156 3.963 4.120 -0.003 0.000 0.240 389 V C 2.247 178.489 176.094 0.247 0.000 1.036 389 V CA 1.323 63.710 62.300 0.144 0.000 1.008 389 V CB -0.216 31.640 31.823 0.054 0.000 0.648 389 V HN 0.024 nan 8.190 nan 0.000 0.453 390 V N 1.133 121.133 119.914 0.142 0.000 2.594 390 V HA -0.276 3.842 4.120 -0.003 0.000 0.253 390 V C 2.278 178.368 176.094 -0.007 0.000 1.069 390 V CA 2.175 64.532 62.300 0.096 0.000 1.082 390 V CB -1.194 30.659 31.823 0.049 0.000 0.680 390 V HN 0.682 nan 8.190 nan 0.000 0.469 391 N N 0.377 119.102 118.700 0.041 0.000 2.149 391 N HA -0.185 4.553 4.740 -0.003 0.000 0.188 391 N C 1.864 177.397 175.510 0.039 0.000 1.019 391 N CA 1.333 54.404 53.050 0.036 0.000 0.857 391 N CB -0.074 38.447 38.487 0.056 0.000 0.997 391 N HN 0.456 nan 8.380 nan 0.000 0.426 392 L N 0.435 121.708 121.223 0.083 0.000 2.127 392 L HA -0.148 4.190 4.340 -0.003 0.000 0.211 392 L C 2.518 179.374 176.870 -0.023 0.000 1.089 392 L CA 1.224 56.130 54.840 0.111 0.000 0.757 392 L CB -0.348 41.860 42.059 0.248 0.000 0.899 392 L HN 0.249 nan 8.230 nan 0.000 0.434 393 A N -0.214 122.413 122.820 -0.321 0.000 1.871 393 A HA -0.119 4.199 4.320 -0.003 0.000 0.211 393 A C 2.479 179.970 177.584 -0.154 0.000 1.207 393 A CA 1.142 52.874 52.037 -0.508 0.000 0.620 393 A CB -0.614 17.537 19.000 -1.414 0.000 0.860 393 A HN 0.427 nan 8.150 nan 0.000 0.450 394 S N 0.967 116.616 115.700 -0.086 0.000 2.419 394 S HA -0.214 4.254 4.470 -0.003 0.000 0.233 394 S C 1.877 176.463 174.600 -0.023 0.000 1.016 394 S CA 1.295 59.516 58.200 0.034 0.000 0.974 394 S CB -0.495 62.729 63.200 0.040 0.000 0.786 394 S HN 0.750 nan 8.310 nan 0.000 0.492 395 R N 0.651 121.157 120.500 0.011 0.000 2.276 395 R HA 0.265 4.603 4.340 -0.003 0.000 0.196 395 R C 1.080 177.440 176.300 0.101 0.000 0.961 395 R CA 0.642 56.768 56.100 0.044 0.000 1.024 395 R CB -0.284 30.076 30.300 0.101 0.000 0.940 395 R HN 0.316 nan 8.270 nan 0.000 0.480 396 N N 0.824 119.592 118.700 0.114 0.000 2.397 396 N HA 0.118 4.856 4.740 -0.003 0.000 0.190 396 N C 1.502 177.127 175.510 0.192 0.000 1.099 396 N CA 0.816 53.992 53.050 0.210 0.000 0.876 396 N CB 0.564 39.180 38.487 0.215 0.000 1.143 396 N HN 0.235 nan 8.380 nan 0.000 0.468 397 A N 1.170 124.056 122.820 0.110 0.000 1.933 397 A HA 0.003 4.321 4.320 -0.003 0.000 0.218 397 A C 2.271 179.856 177.584 0.002 0.000 1.175 397 A CA 2.002 54.108 52.037 0.115 0.000 0.628 397 A CB -1.179 17.811 19.000 -0.018 0.000 0.814 397 A HN 0.301 nan 8.150 nan 0.000 0.444 398 G N -0.874 107.831 108.800 -0.159 0.000 2.491 398 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.218 398 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.218 398 G C 1.449 176.294 174.900 -0.090 0.000 1.180 398 G CA 1.167 46.127 45.100 -0.232 0.000 0.774 398 G HN 0.502 nan 8.290 nan 0.000 0.562 399 F N 0.432 120.428 119.950 0.077 0.000 2.126 399 F HA -0.064 4.461 4.527 -0.003 0.000 0.299 399 F C 2.682 178.636 175.800 0.256 0.000 1.096 399 F CA 0.243 58.330 58.000 0.145 0.000 1.255 399 F CB -0.073 39.048 39.000 0.202 0.000 0.997 399 F HN 0.031 nan 8.300 nan 0.000 0.479 400 I N 0.369 121.212 120.570 0.454 0.000 2.179 400 I HA -0.283 3.886 4.170 -0.003 0.000 0.242 400 I C 1.985 178.285 176.117 0.304 0.000 1.088 400 I CA 1.434 62.997 61.300 0.437 0.000 1.357 400 I CB -1.278 36.903 38.000 0.302 0.000 1.051 400 I HN 0.220 nan 8.210 nan 0.000 0.409 401 N N 1.093 119.901 118.700 0.181 0.000 2.171 401 N HA -0.138 4.601 4.740 -0.003 0.000 0.184 401 N C 1.795 177.334 175.510 0.049 0.000 1.021 401 N CA 1.118 54.227 53.050 0.098 0.000 0.854 401 N CB -0.131 38.376 38.487 0.032 0.000 0.994 401 N HN 0.441 nan 8.380 nan 0.000 0.426 402 K N 0.548 120.966 120.400 0.030 0.000 2.167 402 K HA 0.109 4.427 4.320 -0.003 0.000 0.203 402 K C 1.720 178.276 176.600 -0.074 0.000 1.052 402 K CA 0.694 56.971 56.287 -0.017 0.000 0.956 402 K CB 0.223 32.709 32.500 -0.023 0.000 0.735 402 K HN 0.090 nan 8.250 nan 0.000 0.451 403 R N -0.963 119.452 120.500 -0.141 0.000 2.335 403 R HA 0.154 4.493 4.340 -0.003 0.000 0.210 403 R C 0.280 176.060 176.300 -0.868 0.000 0.892 403 R CA 0.177 55.964 56.100 -0.522 0.000 1.048 403 R CB 0.588 30.463 30.300 -0.708 0.000 1.067 403 R HN 0.059 nan 8.270 nan 0.000 0.524 404 F N 0.670 120.655 119.950 0.057 0.000 2.814 404 F HA 0.247 4.773 4.527 -0.003 0.000 0.326 404 F C -0.304 175.516 175.800 0.034 0.000 1.159 404 F CA -0.733 57.292 58.000 0.042 0.000 1.234 404 F CB 0.649 39.677 39.000 0.047 0.000 1.016 404 F HN -0.132 nan 8.300 nan 0.000 0.510 405 D N 0.431 120.892 120.400 0.101 0.000 2.882 405 D HA -0.227 4.411 4.640 -0.003 0.000 0.229 405 D C 1.620 177.975 176.300 0.092 0.000 1.167 405 D CA 1.464 55.508 54.000 0.073 0.000 0.759 405 D CB -1.358 39.475 40.800 0.056 0.000 1.088 405 D HN 0.718 nan 8.370 nan 0.000 0.425 406 G N -1.708 107.173 108.800 0.135 0.000 2.148 406 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.254 406 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.254 406 G C 0.318 175.282 174.900 0.107 0.000 0.981 406 G CA 0.347 45.524 45.100 0.129 0.000 0.670 406 G HN 0.597 nan 8.290 nan 0.000 0.528 407 V N 1.818 121.805 119.914 0.122 0.000 2.394 407 V HA 0.555 4.673 4.120 -0.003 0.000 0.282 407 V C 1.069 177.202 176.094 0.065 0.000 1.031 407 V CA -0.788 61.557 62.300 0.076 0.000 0.881 407 V CB 1.572 33.435 31.823 0.066 0.000 0.982 407 V HN 0.324 nan 8.190 nan 0.000 0.451 408 L N 3.708 124.958 121.223 0.045 0.000 2.436 408 L HA 0.525 4.863 4.340 -0.003 0.000 0.265 408 L C 1.088 177.933 176.870 -0.041 0.000 1.168 408 L CA -0.234 54.610 54.840 0.006 0.000 0.815 408 L CB 0.630 42.708 42.059 0.030 0.000 1.109 408 L HN 0.784 nan 8.230 nan 0.000 0.462 409 A N 1.745 124.507 122.820 -0.096 0.000 2.547 409 A HA 0.042 4.361 4.320 -0.003 0.000 0.233 409 A C 1.213 178.750 177.584 -0.078 0.000 1.067 409 A CA 0.085 52.056 52.037 -0.111 0.000 0.763 409 A CB 0.139 19.058 19.000 -0.136 0.000 1.007 409 A HN 0.829 nan 8.150 nan 0.000 0.506 410 S N 0.389 116.048 115.700 -0.069 0.000 2.489 410 S HA 0.063 4.532 4.470 -0.003 0.000 0.228 410 S C 0.242 174.799 174.600 -0.072 0.000 0.995 410 S CA 1.251 59.418 58.200 -0.056 0.000 0.934 410 S CB -0.177 62.998 63.200 -0.041 0.000 0.771 410 S HN 0.745 nan 8.310 nan 0.000 0.522 411 E N -0.581 119.566 120.200 -0.087 0.000 2.413 411 E HA 0.475 4.823 4.350 -0.003 0.000 0.277 411 E C -1.258 175.267 176.600 -0.125 0.000 0.958 411 E CA -0.568 55.772 56.400 -0.100 0.000 0.779 411 E CB 1.120 30.774 29.700 -0.076 0.000 1.278 411 E HN 0.000 nan 8.360 nan 0.000 0.456 412 L N 1.805 122.934 121.223 -0.156 0.000 2.410 412 L HA 0.235 4.573 4.340 -0.003 0.000 0.273 412 L C 1.166 177.966 176.870 -0.118 0.000 1.152 412 L CA -0.016 54.714 54.840 -0.185 0.000 0.855 412 L CB 0.725 42.635 42.059 -0.248 0.000 1.129 412 L HN 0.837 nan 8.230 nan 0.000 0.463 413 A N 2.284 125.045 122.820 -0.099 0.000 1.968 413 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 413 A C 0.860 178.427 177.584 -0.029 0.000 1.169 413 A CA 1.186 53.200 52.037 -0.039 0.000 0.638 413 A CB -0.085 18.930 19.000 0.026 0.000 0.812 413 A HN 0.755 nan 8.150 nan 0.000 0.446 414 D N -2.065 118.282 120.400 -0.088 0.000 2.405 414 D HA 0.333 4.972 4.640 -0.003 0.000 0.264 414 D C -2.313 173.948 176.300 -0.065 0.000 1.240 414 D CA -1.733 52.224 54.000 -0.072 0.000 0.893 414 D CB 1.067 41.793 40.800 -0.123 0.000 1.198 414 D HN -0.044 nan 8.370 nan 0.000 0.514 415 P HA -0.145 nan 4.420 nan 0.000 0.216 415 P C 1.483 178.817 177.300 0.058 0.000 1.150 415 P CA 1.067 64.172 63.100 0.009 0.000 0.837 415 P CB 0.491 32.188 31.700 -0.005 0.000 0.786 416 Q N -1.090 118.732 119.800 0.035 0.000 2.061 416 Q HA -0.187 4.151 4.340 -0.003 0.000 0.204 416 Q C 2.059 178.096 176.000 0.062 0.000 0.984 416 Q CA 1.215 57.045 55.803 0.047 0.000 0.846 416 Q CB -0.779 27.982 28.738 0.038 0.000 0.902 416 Q HN 0.145 nan 8.270 nan 0.000 0.421 417 L N -0.343 120.905 121.223 0.041 0.000 2.083 417 L HA -0.195 4.144 4.340 -0.003 0.000 0.209 417 L C 2.068 178.987 176.870 0.081 0.000 1.083 417 L CA 1.729 56.602 54.840 0.055 0.000 0.752 417 L CB -0.705 41.312 42.059 -0.069 0.000 0.899 417 L HN 0.232 nan 8.230 nan 0.000 0.433 418 Y N 0.453 120.686 120.300 -0.111 0.000 2.224 418 Y HA -0.279 4.269 4.550 -0.003 0.000 0.289 418 Y C 2.681 178.600 175.900 0.031 0.000 1.146 418 Y CA 2.290 60.319 58.100 -0.119 0.000 1.182 418 Y CB -0.144 38.224 38.460 -0.153 0.000 0.983 418 Y HN 0.256 nan 8.280 nan 0.000 0.524 419 K N -0.967 119.480 120.400 0.079 0.000 2.148 419 K HA -0.145 4.173 4.320 -0.003 0.000 0.204 419 K C 1.870 178.482 176.600 0.020 0.000 1.050 419 K CA 1.757 58.063 56.287 0.031 0.000 0.942 419 K CB -0.192 32.343 32.500 0.059 0.000 0.724 419 K HN 0.257 nan 8.250 nan 0.000 0.446 420 T N 0.493 115.094 114.554 0.079 0.000 2.788 420 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 420 T C 1.402 176.127 174.700 0.042 0.000 1.044 420 T CA 1.409 63.550 62.100 0.069 0.000 1.139 420 T CB -0.267 68.669 68.868 0.113 0.000 0.867 420 T HN 0.202 nan 8.240 nan 0.000 0.454 421 F N 1.579 121.433 119.950 -0.159 0.000 2.163 421 F HA -0.105 4.420 4.527 -0.003 0.000 0.297 421 F C 3.000 178.707 175.800 -0.154 0.000 1.094 421 F CA 1.271 59.171 58.000 -0.167 0.000 1.290 421 F CB -0.550 38.275 39.000 -0.291 0.000 1.017 421 F HN 0.207 nan 8.300 nan 0.000 0.483 422 T N -3.401 111.089 114.554 -0.108 0.000 2.951 422 T HA -0.124 4.225 4.350 -0.003 0.000 0.268 422 T C 1.401 176.088 174.700 -0.022 0.000 1.073 422 T CA 1.237 63.272 62.100 -0.109 0.000 1.134 422 T CB -0.411 68.337 68.868 -0.201 0.000 0.884 422 T HN 0.035 nan 8.240 nan 0.000 0.479 423 D N 1.947 122.332 120.400 -0.026 0.000 2.264 423 D HA 0.126 4.764 4.640 -0.003 0.000 0.208 423 D C 2.190 178.466 176.300 -0.040 0.000 0.966 423 D CA 1.048 55.036 54.000 -0.019 0.000 0.864 423 D CB -0.429 40.359 40.800 -0.020 0.000 0.933 423 D HN 0.601 nan 8.370 nan 0.000 0.499 424 A N 0.415 123.192 122.820 -0.072 0.000 2.167 424 A HA 0.170 4.488 4.320 -0.003 0.000 0.214 424 A C 2.212 179.655 177.584 -0.236 0.000 1.151 424 A CA 1.191 53.130 52.037 -0.164 0.000 0.735 424 A CB -0.282 18.577 19.000 -0.236 0.000 0.802 424 A HN 0.179 nan 8.150 nan 0.000 0.467 425 A N 0.281 123.031 122.820 -0.116 0.000 1.917 425 A HA -0.243 4.075 4.320 -0.003 0.000 0.219 425 A C 1.980 179.655 177.584 0.152 0.000 1.182 425 A CA 1.879 53.880 52.037 -0.059 0.000 0.633 425 A CB -0.513 18.532 19.000 0.076 0.000 0.819 425 A HN 0.677 nan 8.150 nan 0.000 0.448 426 E N -0.551 119.710 120.200 0.102 0.000 2.023 426 E HA -0.173 4.176 4.350 -0.003 0.000 0.196 426 E C 1.966 178.578 176.600 0.021 0.000 1.003 426 E CA 1.656 58.118 56.400 0.103 0.000 0.809 426 E CB -0.265 29.468 29.700 0.055 0.000 0.755 426 E HN 0.324 nan 8.360 nan 0.000 0.449 427 V N 0.824 120.701 119.914 -0.062 0.000 2.343 427 V HA -0.218 3.900 4.120 -0.003 0.000 0.247 427 V C 2.169 178.142 176.094 -0.200 0.000 1.051 427 V CA 1.692 63.920 62.300 -0.121 0.000 1.036 427 V CB -0.279 31.459 31.823 -0.142 0.000 0.654 427 V HN 0.334 nan 8.190 nan 0.000 0.451 428 I N 0.510 120.917 120.570 -0.271 0.000 2.252 428 I HA -0.095 4.073 4.170 -0.003 0.000 0.245 428 I C 2.600 178.492 176.117 -0.375 0.000 1.102 428 I CA 1.512 62.546 61.300 -0.442 0.000 1.385 428 I CB -1.010 36.608 38.000 -0.637 0.000 1.064 428 I HN 0.435 nan 8.210 nan 0.000 0.414 429 G N 0.477 109.282 108.800 0.008 0.000 2.422 429 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.218 429 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.218 429 G C 1.491 176.285 174.900 -0.177 0.000 1.146 429 G CA 0.526 45.615 45.100 -0.019 0.000 0.769 429 G HN 0.428 nan 8.290 nan 0.000 0.547 430 E N 0.589 120.735 120.200 -0.089 0.000 2.153 430 E HA -0.010 4.338 4.350 -0.003 0.000 0.194 430 E C 2.864 179.395 176.600 -0.115 0.000 0.988 430 E CA 0.664 57.024 56.400 -0.067 0.000 0.811 430 E CB -0.141 29.532 29.700 -0.046 0.000 0.746 430 E HN 0.435 nan 8.360 nan 0.000 0.466 431 A N 0.792 123.477 122.820 -0.225 0.000 1.898 431 A HA -0.145 4.173 4.320 -0.003 0.000 0.216 431 A C 1.807 179.331 177.584 -0.099 0.000 1.181 431 A CA 0.879 52.775 52.037 -0.235 0.000 0.620 431 A CB -0.971 17.778 19.000 -0.419 0.000 0.819 431 A HN 0.372 nan 8.150 nan 0.000 0.442 432 W N -0.433 120.706 121.300 -0.268 0.000 2.355 432 W HA -0.129 4.529 4.660 -0.003 0.000 0.309 432 W C 2.346 178.800 176.519 -0.108 0.000 1.206 432 W CA 0.922 58.062 57.345 -0.342 0.000 1.284 432 W CB -0.076 28.696 29.460 -1.145 0.000 1.145 432 W HN 0.440 nan 8.180 nan 0.000 0.502 433 E N 0.919 121.106 120.200 -0.021 0.000 2.058 433 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 433 E C 2.089 178.886 176.600 0.330 0.000 0.997 433 E CA 2.289 58.816 56.400 0.212 0.000 0.801 433 E CB -0.463 29.325 29.700 0.147 0.000 0.746 433 E HN 0.087 nan 8.360 nan 0.000 0.450 434 S N -0.535 115.242 115.700 0.127 0.000 2.603 434 S HA 0.070 4.539 4.470 -0.003 0.000 0.220 434 S C 0.508 175.048 174.600 -0.100 0.000 0.967 434 S CA 0.339 58.538 58.200 0.000 0.000 0.920 434 S CB -0.273 62.906 63.200 -0.035 0.000 0.773 434 S HN 0.376 nan 8.310 nan 0.000 0.529 435 R N 0.056 120.574 120.500 0.031 0.000 3.951 435 R HA -0.090 4.249 4.340 -0.003 0.000 0.352 435 R C -1.155 175.006 176.300 -0.232 0.000 1.178 435 R CA 1.007 56.970 56.100 -0.228 0.000 0.949 435 R CB -2.091 27.833 30.300 -0.626 0.000 1.452 435 R HN 0.438 nan 8.270 nan 0.000 0.540 436 E N 0.936 121.140 120.200 0.008 0.000 2.110 436 E HA 0.090 4.439 4.350 -0.003 0.000 0.300 436 E C 0.802 177.483 176.600 0.135 0.000 1.278 436 E CA -0.028 56.361 56.400 -0.017 0.000 1.365 436 E CB -0.415 29.242 29.700 -0.071 0.000 1.283 436 E HN 0.361 nan 8.360 nan 0.000 0.490 437 F N 0.159 120.109 119.950 -0.001 0.000 2.126 437 F HA -0.183 4.343 4.527 -0.003 0.000 0.299 437 F C 2.392 178.149 175.800 -0.071 0.000 1.096 437 F CA 0.636 58.689 58.000 0.088 0.000 1.255 437 F CB -0.038 39.102 39.000 0.233 0.000 0.997 437 F HN 0.398 nan 8.300 nan 0.000 0.479 438 G N 0.148 109.017 108.800 0.116 0.000 2.442 438 G HA2 -0.332 3.627 3.960 -0.003 0.000 0.219 438 G HA3 -0.332 3.627 3.960 -0.003 0.000 0.219 438 G C 1.472 176.323 174.900 -0.081 0.000 1.141 438 G CA 1.105 46.198 45.100 -0.011 0.000 0.763 438 G HN 0.176 nan 8.290 nan 0.000 0.554 439 K N 1.090 121.426 120.400 -0.106 0.000 2.057 439 K HA 0.176 4.494 4.320 -0.003 0.000 0.206 439 K C 2.704 179.149 176.600 -0.259 0.000 1.050 439 K CA 1.515 57.707 56.287 -0.159 0.000 0.935 439 K CB -0.671 31.737 32.500 -0.153 0.000 0.715 439 K HN 0.163 nan 8.250 nan 0.000 0.439 440 A N 0.174 122.746 122.820 -0.414 0.000 1.883 440 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 440 A C 2.334 179.630 177.584 -0.479 0.000 1.186 440 A CA 2.021 53.617 52.037 -0.736 0.000 0.624 440 A CB -0.933 17.032 19.000 -1.726 0.000 0.822 440 A HN 0.130 nan 8.150 nan 0.000 0.444 441 V N -0.112 119.631 119.914 -0.285 0.000 2.343 441 V HA -0.271 3.848 4.120 -0.003 0.000 0.247 441 V C 2.643 178.705 176.094 -0.053 0.000 1.051 441 V CA 2.248 64.512 62.300 -0.060 0.000 1.036 441 V CB -0.826 30.994 31.823 -0.005 0.000 0.654 441 V HN 0.512 nan 8.190 nan 0.000 0.451 442 R N -0.390 120.053 120.500 -0.096 0.000 2.081 442 R HA -0.142 4.197 4.340 -0.003 0.000 0.235 442 R C 2.401 178.642 176.300 -0.098 0.000 1.131 442 R CA 1.396 57.451 56.100 -0.076 0.000 0.960 442 R CB -0.249 30.001 30.300 -0.083 0.000 0.856 442 R HN 0.547 nan 8.270 nan 0.000 0.436 443 E N 0.644 120.749 120.200 -0.158 0.000 2.051 443 E HA -0.177 4.172 4.350 -0.003 0.000 0.192 443 E C 2.102 178.603 176.600 -0.165 0.000 0.991 443 E CA 1.101 57.389 56.400 -0.186 0.000 0.799 443 E CB -0.176 29.365 29.700 -0.264 0.000 0.748 443 E HN 0.378 nan 8.360 nan 0.000 0.449 444 I N 0.809 121.299 120.570 -0.133 0.000 2.226 444 I HA -0.271 3.898 4.170 -0.003 0.000 0.245 444 I C 2.438 178.556 176.117 0.003 0.000 1.100 444 I CA 0.933 62.214 61.300 -0.031 0.000 1.374 444 I CB -0.232 37.809 38.000 0.069 0.000 1.057 444 I HN 0.088 nan 8.210 nan 0.000 0.413 445 M N 0.188 119.799 119.600 0.018 0.000 2.296 445 M HA -0.077 4.401 4.480 -0.003 0.000 0.265 445 M C 2.525 178.830 176.300 0.009 0.000 1.064 445 M CA 1.456 56.780 55.300 0.040 0.000 1.109 445 M CB -1.307 31.333 32.600 0.067 0.000 1.396 445 M HN 0.288 nan 8.290 nan 0.000 0.430 446 A N 0.229 123.027 122.820 -0.037 0.000 1.930 446 A HA -0.085 4.234 4.320 -0.003 0.000 0.217 446 A C 2.291 179.827 177.584 -0.080 0.000 1.175 446 A CA 1.097 53.104 52.037 -0.051 0.000 0.627 446 A CB -0.755 18.197 19.000 -0.081 0.000 0.815 446 A HN 0.451 nan 8.150 nan 0.000 0.443 447 L N -0.864 120.261 121.223 -0.163 0.000 2.093 447 L HA -0.159 4.180 4.340 -0.003 0.000 0.208 447 L C 3.076 179.934 176.870 -0.021 0.000 1.085 447 L CA 0.939 55.568 54.840 -0.352 0.000 0.755 447 L CB -0.502 41.173 42.059 -0.639 0.000 0.904 447 L HN 0.437 nan 8.230 nan 0.000 0.435 448 A N -0.192 122.675 122.820 0.077 0.000 1.933 448 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 448 A C 1.891 179.579 177.584 0.174 0.000 1.175 448 A CA 1.917 54.062 52.037 0.181 0.000 0.628 448 A CB -0.452 18.626 19.000 0.130 0.000 0.814 448 A HN 0.341 nan 8.150 nan 0.000 0.444 449 D N 0.093 120.560 120.400 0.113 0.000 2.117 449 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 449 D C 1.932 178.321 176.300 0.149 0.000 0.987 449 D CA 1.000 55.065 54.000 0.109 0.000 0.829 449 D CB -0.317 40.523 40.800 0.067 0.000 0.961 449 D HN 0.465 nan 8.370 nan 0.000 0.460 450 L N 0.539 121.860 121.223 0.163 0.000 2.093 450 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 450 L C 2.510 179.582 176.870 0.337 0.000 1.085 450 L CA 1.003 55.978 54.840 0.225 0.000 0.755 450 L CB -0.388 41.793 42.059 0.203 0.000 0.904 450 L HN -0.026 nan 8.230 nan 0.000 0.435 451 A N 0.204 123.281 122.820 0.429 0.000 1.877 451 A HA -0.192 4.127 4.320 -0.003 0.000 0.216 451 A C 2.067 179.835 177.584 0.306 0.000 1.186 451 A CA 1.706 53.956 52.037 0.356 0.000 0.620 451 A CB -0.526 18.679 19.000 0.341 0.000 0.822 451 A HN 0.429 nan 8.150 nan 0.000 0.443 452 N N -0.696 118.154 118.700 0.249 0.000 2.309 452 N HA -0.126 4.612 4.740 -0.003 0.000 0.182 452 N C 1.875 177.502 175.510 0.194 0.000 1.018 452 N CA 1.127 54.301 53.050 0.206 0.000 0.876 452 N CB -0.312 38.270 38.487 0.159 0.000 0.972 452 N HN 0.620 nan 8.380 nan 0.000 0.434 453 R N 0.140 120.757 120.500 0.194 0.000 2.075 453 R HA -0.159 4.179 4.340 -0.003 0.000 0.232 453 R C 2.224 178.622 176.300 0.163 0.000 1.126 453 R CA 0.963 57.160 56.100 0.162 0.000 0.963 453 R CB -0.382 30.009 30.300 0.151 0.000 0.858 453 R HN 0.221 nan 8.270 nan 0.000 0.435 454 Y N 0.861 121.225 120.300 0.106 0.000 2.128 454 Y HA -0.217 4.332 4.550 -0.003 0.000 0.284 454 Y C 1.908 177.851 175.900 0.072 0.000 1.154 454 Y CA 1.835 59.981 58.100 0.078 0.000 1.149 454 Y CB -0.432 38.068 38.460 0.066 0.000 0.976 454 Y HN -0.137 nan 8.280 nan 0.000 0.505 455 V N 0.849 120.766 119.914 0.005 0.000 2.343 455 V HA -0.298 3.821 4.120 -0.003 0.000 0.247 455 V C 2.031 178.110 176.094 -0.025 0.000 1.051 455 V CA 2.218 64.484 62.300 -0.058 0.000 1.036 455 V CB -0.719 31.212 31.823 0.180 0.000 0.654 455 V HN 0.407 nan 8.190 nan 0.000 0.451 456 D N -0.113 120.353 120.400 0.109 0.000 2.144 456 D HA -0.147 4.491 4.640 -0.003 0.000 0.199 456 D C 2.228 178.535 176.300 0.012 0.000 0.984 456 D CA 1.129 55.259 54.000 0.216 0.000 0.834 456 D CB -0.154 40.785 40.800 0.233 0.000 0.955 456 D HN 0.566 nan 8.370 nan 0.000 0.465 457 E N 0.102 120.255 120.200 -0.078 0.000 2.150 457 E HA -0.128 4.221 4.350 -0.003 0.000 0.193 457 E C 1.889 178.345 176.600 -0.239 0.000 0.985 457 E CA 0.640 56.965 56.400 -0.125 0.000 0.814 457 E CB 0.134 29.776 29.700 -0.097 0.000 0.752 457 E HN 0.231 nan 8.360 nan 0.000 0.466 458 Q N -0.606 118.969 119.800 -0.376 0.000 2.398 458 Q HA 0.135 4.473 4.340 -0.003 0.000 0.204 458 Q C 0.586 176.320 176.000 -0.443 0.000 0.932 458 Q CA 0.614 56.175 55.803 -0.402 0.000 0.916 458 Q CB 0.564 28.987 28.738 -0.525 0.000 1.024 458 Q HN 0.226 nan 8.270 nan 0.000 0.504 459 A N 2.570 125.037 122.820 -0.588 0.000 2.312 459 A HA -0.149 4.170 4.320 -0.003 0.000 0.286 459 A C -1.255 175.737 177.584 -0.986 0.000 1.425 459 A CA 0.566 51.856 52.037 -1.244 0.000 0.748 459 A CB -1.147 17.165 19.000 -1.147 0.000 1.126 459 A HN 0.239 nan 8.150 nan 0.000 0.368 460 P HA -0.183 nan 4.420 nan 0.000 0.219 460 P C 1.299 178.498 177.300 -0.169 0.000 1.146 460 P CA 1.869 64.816 63.100 -0.255 0.000 0.808 460 P CB -0.404 31.301 31.700 0.008 0.000 0.779 461 W N -0.515 120.819 121.300 0.056 0.000 2.611 461 W HA 0.086 4.744 4.660 -0.003 0.000 0.251 461 W C 1.341 177.880 176.519 0.033 0.000 1.265 461 W CA 0.165 57.574 57.345 0.106 0.000 1.295 461 W CB -1.502 28.024 29.460 0.111 0.000 1.129 461 W HN -0.287 nan 8.180 nan 0.000 0.630 462 V N 0.614 120.225 119.914 -0.506 0.000 2.581 462 V HA -0.157 3.961 4.120 -0.003 0.000 0.240 462 V C 2.317 178.275 176.094 -0.227 0.000 1.054 462 V CA 1.308 63.414 62.300 -0.323 0.000 1.076 462 V CB -0.460 31.091 31.823 -0.453 0.000 0.748 462 V HN 0.072 nan 8.190 nan 0.000 0.474 463 V N 0.985 120.722 119.914 -0.296 0.000 2.392 463 V HA -0.285 3.833 4.120 -0.003 0.000 0.249 463 V C 2.733 178.709 176.094 -0.197 0.000 1.059 463 V CA 2.100 64.263 62.300 -0.228 0.000 1.051 463 V CB -1.193 30.479 31.823 -0.252 0.000 0.658 463 V HN 0.552 nan 8.190 nan 0.000 0.455 464 A N 0.909 123.577 122.820 -0.253 0.000 2.024 464 A HA -0.231 4.088 4.320 -0.003 0.000 0.220 464 A C 2.184 179.718 177.584 -0.083 0.000 1.164 464 A CA 1.986 53.872 52.037 -0.251 0.000 0.643 464 A CB -0.391 18.379 19.000 -0.383 0.000 0.806 464 A HN 0.772 nan 8.150 nan 0.000 0.451 465 K N -0.575 119.799 120.400 -0.043 0.000 2.374 465 K HA 0.153 4.472 4.320 -0.003 0.000 0.196 465 K C 0.024 176.611 176.600 -0.023 0.000 1.023 465 K CA -0.124 56.159 56.287 -0.006 0.000 1.103 465 K CB 0.145 32.660 32.500 0.025 0.000 0.848 465 K HN 0.512 nan 8.250 nan 0.000 0.528 466 Q N 2.503 122.274 119.800 -0.047 0.000 2.257 466 Q HA 0.085 4.423 4.340 -0.003 0.000 0.255 466 Q C -1.002 174.975 176.000 -0.037 0.000 0.920 466 Q CA -0.935 54.843 55.803 -0.043 0.000 0.927 466 Q CB 1.475 30.177 28.738 -0.060 0.000 1.229 466 Q HN 0.216 nan 8.270 nan 0.000 0.433 467 E N 0.874 121.058 120.200 -0.027 0.000 2.608 467 E HA 0.076 4.425 4.350 -0.003 0.000 0.259 467 E C 0.835 177.422 176.600 -0.021 0.000 0.951 467 E CA 0.673 57.061 56.400 -0.021 0.000 0.945 467 E CB -0.213 29.477 29.700 -0.017 0.000 0.916 467 E HN 0.821 nan 8.360 nan 0.000 0.477 468 G N 3.171 111.962 108.800 -0.015 0.000 2.212 468 G HA2 -0.406 3.553 3.960 -0.003 0.000 0.267 468 G HA3 -0.406 3.553 3.960 -0.003 0.000 0.267 468 G C 0.494 175.389 174.900 -0.009 0.000 1.002 468 G CA 0.592 45.687 45.100 -0.009 0.000 0.729 468 G HN 0.543 nan 8.290 nan 0.000 0.517 469 R N -0.321 120.169 120.500 -0.016 0.000 2.586 469 R HA 0.178 4.516 4.340 -0.003 0.000 0.306 469 R C 1.007 177.311 176.300 0.007 0.000 1.079 469 R CA -0.005 56.081 56.100 -0.024 0.000 1.083 469 R CB 0.143 30.409 30.300 -0.057 0.000 1.306 469 R HN 0.212 nan 8.270 nan 0.000 0.567 470 D N 1.798 122.234 120.400 0.059 0.000 2.092 470 D HA -0.172 4.467 4.640 -0.003 0.000 0.193 470 D C 1.928 178.346 176.300 0.197 0.000 0.994 470 D CA 1.720 55.841 54.000 0.201 0.000 0.828 470 D CB -0.029 40.895 40.800 0.207 0.000 0.963 470 D HN 0.250 nan 8.370 nan 0.000 0.450 471 A N 1.088 123.955 122.820 0.078 0.000 1.883 471 A HA -0.229 4.090 4.320 -0.003 0.000 0.217 471 A C 1.847 179.379 177.584 -0.086 0.000 1.186 471 A CA 2.058 54.082 52.037 -0.021 0.000 0.624 471 A CB -0.585 18.407 19.000 -0.014 0.000 0.822 471 A HN 0.077 nan 8.150 nan 0.000 0.444 472 D N -0.547 119.818 120.400 -0.060 0.000 2.104 472 D HA -0.137 4.502 4.640 -0.003 0.000 0.194 472 D C 1.835 178.066 176.300 -0.114 0.000 0.994 472 D CA 1.327 55.277 54.000 -0.083 0.000 0.830 472 D CB -0.485 40.267 40.800 -0.081 0.000 0.959 472 D HN 0.334 nan 8.370 nan 0.000 0.452 473 L N 0.875 122.036 121.223 -0.104 0.000 2.017 473 L HA -0.182 4.157 4.340 -0.003 0.000 0.208 473 L C 2.292 179.042 176.870 -0.201 0.000 1.073 473 L CA 1.782 56.543 54.840 -0.132 0.000 0.745 473 L CB -0.698 41.321 42.059 -0.067 0.000 0.894 473 L HN 0.017 nan 8.230 nan 0.000 0.432 474 Q N -0.995 118.518 119.800 -0.479 0.000 2.124 474 Q HA -0.220 4.118 4.340 -0.003 0.000 0.202 474 Q C 2.083 177.870 176.000 -0.356 0.000 0.977 474 Q CA 1.763 57.071 55.803 -0.825 0.000 0.850 474 Q CB -0.169 27.699 28.738 -1.449 0.000 0.901 474 Q HN 0.645 nan 8.270 nan 0.000 0.429 475 A N 0.851 123.529 122.820 -0.236 0.000 1.858 475 A HA -0.173 4.146 4.320 -0.003 0.000 0.216 475 A C 1.995 179.559 177.584 -0.033 0.000 1.190 475 A CA 1.441 53.406 52.037 -0.120 0.000 0.617 475 A CB -0.698 18.252 19.000 -0.084 0.000 0.827 475 A HN 0.468 nan 8.150 nan 0.000 0.443 476 I N -0.444 120.118 120.570 -0.014 0.000 2.142 476 I HA -0.343 3.825 4.170 -0.003 0.000 0.240 476 I C 2.546 178.740 176.117 0.127 0.000 1.078 476 I CA 1.423 62.772 61.300 0.081 0.000 1.343 476 I CB -0.560 37.418 38.000 -0.037 0.000 1.046 476 I HN 0.383 nan 8.210 nan 0.000 0.405 477 C N 0.032 119.373 119.300 0.069 0.000 2.425 477 C HA -0.118 4.340 4.460 -0.003 0.000 0.277 477 C C 3.168 178.225 174.990 0.111 0.000 1.280 477 C CA 1.070 60.169 59.018 0.136 0.000 1.744 477 C CB -1.010 26.842 27.740 0.186 0.000 1.989 477 C HN 0.491 nan 8.230 nan 0.000 0.491 478 S N 0.535 116.253 115.700 0.030 0.000 2.383 478 S HA -0.174 4.294 4.470 -0.003 0.000 0.227 478 S C 1.785 176.384 174.600 -0.003 0.000 1.026 478 S CA 1.599 59.803 58.200 0.005 0.000 0.981 478 S CB -0.371 62.790 63.200 -0.065 0.000 0.818 478 S HN 0.581 nan 8.310 nan 0.000 0.472 479 M N 2.279 121.878 119.600 -0.002 0.000 2.086 479 M HA 0.022 4.501 4.480 -0.003 0.000 0.261 479 M C 1.986 178.266 176.300 -0.035 0.000 1.067 479 M CA 1.736 56.994 55.300 -0.070 0.000 1.116 479 M CB -1.219 31.330 32.600 -0.086 0.000 1.348 479 M HN 0.271 nan 8.290 nan 0.000 0.407 480 G N -0.063 108.803 108.800 0.110 0.000 2.418 480 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.217 480 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.217 480 G C 1.570 176.561 174.900 0.152 0.000 1.158 480 G CA 1.216 46.406 45.100 0.149 0.000 0.771 480 G HN 0.546 nan 8.290 nan 0.000 0.545 481 I N 0.703 121.370 120.570 0.161 0.000 2.315 481 I HA -0.137 4.031 4.170 -0.003 0.000 0.248 481 I C 2.477 178.712 176.117 0.197 0.000 1.117 481 I CA 0.613 62.051 61.300 0.231 0.000 1.404 481 I CB -0.153 37.981 38.000 0.223 0.000 1.071 481 I HN 0.093 nan 8.210 nan 0.000 0.419 482 N N 0.725 119.464 118.700 0.065 0.000 2.270 482 N HA -0.065 4.674 4.740 -0.003 0.000 0.181 482 N C 1.958 177.514 175.510 0.077 0.000 1.016 482 N CA 1.110 54.177 53.050 0.028 0.000 0.870 482 N CB -0.032 38.385 38.487 -0.117 0.000 0.979 482 N HN 0.341 nan 8.380 nan 0.000 0.431 483 L N -0.386 120.826 121.223 -0.017 0.000 2.093 483 L HA -0.120 4.219 4.340 -0.003 0.000 0.208 483 L C 2.215 179.104 176.870 0.031 0.000 1.085 483 L CA 0.741 55.465 54.840 -0.193 0.000 0.755 483 L CB -0.456 41.352 42.059 -0.418 0.000 0.904 483 L HN 0.062 nan 8.230 nan 0.000 0.435 484 F N 0.873 120.825 119.950 0.003 0.000 2.134 484 F HA -0.213 4.313 4.527 -0.002 0.000 0.299 484 F C 2.812 178.619 175.800 0.011 0.000 1.097 484 F CA 1.404 59.434 58.000 0.050 0.000 1.264 484 F CB -0.308 38.759 39.000 0.112 0.000 1.001 484 F HN -0.105 nan 8.300 nan 0.000 0.479 485 R N 0.864 121.344 120.500 -0.033 0.000 2.083 485 R HA -0.148 4.190 4.340 -0.003 0.000 0.237 485 R C 2.103 178.228 176.300 -0.292 0.000 1.137 485 R CA 2.114 58.106 56.100 -0.181 0.000 0.951 485 R CB -1.059 29.202 30.300 -0.065 0.000 0.851 485 R HN 0.344 nan 8.270 nan 0.000 0.434 486 V N 1.609 121.373 119.914 -0.251 0.000 2.295 486 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 486 V C 2.639 178.374 176.094 -0.599 0.000 1.049 486 V CA 1.710 63.736 62.300 -0.456 0.000 1.024 486 V CB -0.490 31.122 31.823 -0.353 0.000 0.648 486 V HN 0.255 nan 8.190 nan 0.000 0.447 487 L N -1.064 119.992 121.223 -0.279 0.000 2.042 487 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 487 L C 2.599 179.349 176.870 -0.200 0.000 1.076 487 L CA 1.325 56.082 54.840 -0.138 0.000 0.749 487 L CB -0.532 41.541 42.059 0.023 0.000 0.893 487 L HN 0.294 nan 8.230 nan 0.000 0.432 488 M N -0.880 118.484 119.600 -0.393 0.000 2.374 488 M HA -0.118 4.360 4.480 -0.003 0.000 0.264 488 M C 2.246 178.426 176.300 -0.200 0.000 1.067 488 M CA 1.511 56.598 55.300 -0.354 0.000 1.103 488 M CB -1.309 30.920 32.600 -0.618 0.000 1.402 488 M HN 0.228 nan 8.290 nan 0.000 0.444 489 T N -0.592 113.798 114.554 -0.273 0.000 2.812 489 T HA -0.110 4.239 4.350 -0.003 0.000 0.264 489 T C 1.782 176.506 174.700 0.040 0.000 1.042 489 T CA 1.126 63.112 62.100 -0.190 0.000 1.140 489 T CB -0.385 68.247 68.868 -0.393 0.000 0.870 489 T HN 0.400 nan 8.240 nan 0.000 0.445 490 Y N 0.756 121.056 120.300 0.000 0.000 2.274 490 Y HA 0.058 4.607 4.550 -0.003 0.000 0.290 490 Y C 2.000 178.137 175.900 0.395 0.000 1.145 490 Y CA 0.232 58.471 58.100 0.232 0.000 1.203 490 Y CB -0.198 38.322 38.460 0.101 0.000 0.984 490 Y HN 0.126 nan 8.280 nan 0.000 0.533 491 L N -0.060 121.361 121.223 0.329 0.000 2.592 491 L HA -0.008 4.330 4.340 -0.003 0.000 0.227 491 L C 2.173 179.091 176.870 0.080 0.000 1.127 491 L CA 0.191 55.168 54.840 0.230 0.000 0.884 491 L CB -0.125 42.021 42.059 0.146 0.000 1.065 491 L HN 0.095 nan 8.230 nan 0.000 0.457 492 K N 1.436 121.881 120.400 0.074 0.000 2.074 492 K HA -0.176 4.142 4.320 -0.003 0.000 0.209 492 K C -0.679 175.894 176.600 -0.045 0.000 1.048 492 K CA 1.567 57.866 56.287 0.021 0.000 0.926 492 K CB -0.525 32.005 32.500 0.050 0.000 0.713 492 K HN 0.161 nan 8.250 nan 0.000 0.444 493 P HA -0.089 nan 4.420 nan 0.000 0.223 493 P C 0.897 178.025 177.300 -0.286 0.000 1.151 493 P CA 0.825 63.753 63.100 -0.286 0.000 0.787 493 P CB 0.244 31.596 31.700 -0.580 0.000 0.788 494 V N -1.433 118.335 119.914 -0.244 0.000 2.500 494 V HA 0.003 4.122 4.120 -0.003 0.000 0.243 494 V C 1.262 177.375 176.094 0.033 0.000 1.039 494 V CA 1.109 63.339 62.300 -0.117 0.000 1.053 494 V CB -0.578 31.236 31.823 -0.016 0.000 0.695 494 V HN -0.006 nan 8.190 nan 0.000 0.463 495 L N 0.887 122.137 121.223 0.044 0.000 2.502 495 L HA 0.319 4.658 4.340 -0.003 0.000 0.247 495 L C -1.964 174.947 176.870 0.068 0.000 1.180 495 L CA -1.335 53.553 54.840 0.081 0.000 0.956 495 L CB 1.171 43.266 42.059 0.061 0.000 1.282 495 L HN 0.113 nan 8.230 nan 0.000 0.470 496 P HA -0.172 nan 4.420 nan 0.000 0.215 496 P C 1.359 178.704 177.300 0.075 0.000 1.157 496 P CA 1.202 64.339 63.100 0.063 0.000 0.868 496 P CB 0.299 32.039 31.700 0.068 0.000 0.788 497 K N -0.795 119.664 120.400 0.098 0.000 2.031 497 K HA -0.047 4.271 4.320 -0.003 0.000 0.205 497 K C 2.005 178.673 176.600 0.113 0.000 1.049 497 K CA 0.867 57.215 56.287 0.101 0.000 0.939 497 K CB -1.442 31.123 32.500 0.108 0.000 0.717 497 K HN 0.109 nan 8.250 nan 0.000 0.438 498 L N 1.696 123.005 121.223 0.143 0.000 2.079 498 L HA -0.137 4.201 4.340 -0.003 0.000 0.210 498 L C 1.918 178.848 176.870 0.101 0.000 1.081 498 L CA 1.906 56.836 54.840 0.149 0.000 0.752 498 L CB -0.961 41.183 42.059 0.140 0.000 0.896 498 L HN 0.125 nan 8.230 nan 0.000 0.433 499 T N -0.391 114.204 114.554 0.069 0.000 2.746 499 T HA -0.174 4.174 4.350 -0.003 0.000 0.267 499 T C 1.665 176.401 174.700 0.060 0.000 1.039 499 T CA 1.742 63.867 62.100 0.042 0.000 1.142 499 T CB -0.204 68.678 68.868 0.023 0.000 0.866 499 T HN 0.508 nan 8.240 nan 0.000 0.444 500 E N 0.862 121.102 120.200 0.067 0.000 2.077 500 E HA -0.112 4.237 4.350 -0.003 0.000 0.193 500 E C 2.567 179.218 176.600 0.085 0.000 0.989 500 E CA 0.817 57.258 56.400 0.069 0.000 0.800 500 E CB -0.125 29.614 29.700 0.065 0.000 0.746 500 E HN 0.415 nan 8.360 nan 0.000 0.452 501 R N 0.461 121.015 120.500 0.091 0.000 2.092 501 R HA -0.061 4.278 4.340 -0.003 0.000 0.231 501 R C 2.371 178.747 176.300 0.126 0.000 1.119 501 R CA 1.020 57.175 56.100 0.092 0.000 0.970 501 R CB -0.263 30.078 30.300 0.067 0.000 0.864 501 R HN 0.102 nan 8.270 nan 0.000 0.440 502 A N 1.494 124.411 122.820 0.162 0.000 1.898 502 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 502 A C 1.870 179.599 177.584 0.241 0.000 1.181 502 A CA 1.222 53.438 52.037 0.298 0.000 0.620 502 A CB -0.245 18.908 19.000 0.256 0.000 0.819 502 A HN 0.305 nan 8.150 nan 0.000 0.442 503 E N -0.157 120.120 120.200 0.129 0.000 2.150 503 E HA -0.077 4.271 4.350 -0.003 0.000 0.193 503 E C 2.254 178.914 176.600 0.100 0.000 0.985 503 E CA 0.816 57.266 56.400 0.083 0.000 0.814 503 E CB -0.258 29.474 29.700 0.054 0.000 0.752 503 E HN 0.625 nan 8.360 nan 0.000 0.466 504 A N 1.288 124.187 122.820 0.131 0.000 1.898 504 A HA -0.173 4.145 4.320 -0.003 0.000 0.216 504 A C 1.976 179.681 177.584 0.203 0.000 1.181 504 A CA 1.054 53.175 52.037 0.141 0.000 0.620 504 A CB -0.636 18.446 19.000 0.137 0.000 0.819 504 A HN 0.361 nan 8.150 nan 0.000 0.442 505 F N 0.830 120.835 119.950 0.093 0.000 2.102 505 F HA -0.070 4.455 4.527 -0.003 0.000 0.298 505 F C 1.610 177.507 175.800 0.162 0.000 1.105 505 F CA 1.594 59.674 58.000 0.134 0.000 1.239 505 F CB -0.538 38.471 39.000 0.014 0.000 0.991 505 F HN 0.106 nan 8.300 nan 0.000 0.474 506 L N 0.420 121.477 121.223 -0.275 0.000 2.552 506 L HA -0.048 4.290 4.340 -0.003 0.000 0.227 506 L C 0.534 177.420 176.870 0.026 0.000 1.146 506 L CA 0.627 55.273 54.840 -0.324 0.000 0.858 506 L CB -0.813 41.127 42.059 -0.198 0.000 0.969 506 L HN 0.232 nan 8.230 nan 0.000 0.451 507 N N 0.848 119.577 118.700 0.048 0.000 2.735 507 N HA -0.163 4.575 4.740 -0.003 0.000 0.248 507 N C 0.072 175.653 175.510 0.119 0.000 1.083 507 N CA 1.435 54.535 53.050 0.082 0.000 0.703 507 N CB -1.021 37.480 38.487 0.022 0.000 1.005 507 N HN 0.550 nan 8.380 nan 0.000 0.550 508 T N -2.769 111.827 114.554 0.070 0.000 2.942 508 T HA 0.296 4.645 4.350 -0.003 0.000 0.327 508 T C -0.937 173.771 174.700 0.013 0.000 1.360 508 T CA -0.804 61.319 62.100 0.038 0.000 1.055 508 T CB 2.351 71.212 68.868 -0.012 0.000 1.261 508 T HN 0.176 nan 8.240 nan 0.000 0.485 509 E N 2.984 123.190 120.200 0.011 0.000 2.338 509 E HA 0.386 4.734 4.350 -0.003 0.000 0.272 509 E C -0.641 175.952 176.600 -0.011 0.000 1.029 509 E CA -0.586 55.819 56.400 0.008 0.000 0.872 509 E CB 0.577 30.285 29.700 0.014 0.000 1.015 509 E HN 0.614 nan 8.360 nan 0.000 0.417 510 L N 4.694 125.908 121.223 -0.015 0.000 2.260 510 L HA 0.264 4.602 4.340 -0.003 0.000 0.289 510 L C 0.405 177.273 176.870 -0.002 0.000 1.057 510 L CA -0.458 54.361 54.840 -0.035 0.000 0.811 510 L CB 1.007 43.031 42.059 -0.058 0.000 1.184 510 L HN 0.614 nan 8.230 nan 0.000 0.429 511 T N -1.886 112.667 114.554 -0.002 0.000 2.912 511 T HA 0.166 4.514 4.350 -0.003 0.000 0.288 511 T C 0.773 175.523 174.700 0.084 0.000 1.030 511 T CA -0.739 61.392 62.100 0.052 0.000 1.020 511 T CB 1.768 70.659 68.868 0.039 0.000 1.056 511 T HN 0.642 nan 8.240 nan 0.000 0.480 512 W N 1.444 122.730 121.300 -0.024 0.000 2.335 512 W HA -0.142 4.517 4.660 -0.002 0.000 0.311 512 W C 0.617 177.149 176.519 0.021 0.000 1.213 512 W CA 1.962 59.319 57.345 0.020 0.000 1.274 512 W CB -0.190 29.276 29.460 0.011 0.000 1.148 512 W HN 0.758 nan 8.180 nan 0.000 0.498 513 D N -0.741 119.763 120.400 0.172 0.000 2.277 513 D HA -0.035 4.603 4.640 -0.003 0.000 0.208 513 D C 2.304 178.604 176.300 -0.000 0.000 0.962 513 D CA 1.346 55.395 54.000 0.082 0.000 0.865 513 D CB -0.988 39.872 40.800 0.100 0.000 0.939 513 D HN 0.221 nan 8.370 nan 0.000 0.510 514 G N 1.782 110.572 108.800 -0.016 0.000 2.462 514 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.220 514 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.220 514 G C 1.674 176.539 174.900 -0.060 0.000 1.121 514 G CA 0.683 45.760 45.100 -0.038 0.000 0.758 514 G HN 0.486 nan 8.290 nan 0.000 0.559 515 I N -2.253 118.251 120.570 -0.110 0.000 2.700 515 I HA -0.092 4.077 4.170 -0.003 0.000 0.261 515 I C 2.061 178.190 176.117 0.020 0.000 1.219 515 I CA 0.942 62.181 61.300 -0.101 0.000 1.463 515 I CB -0.184 37.647 38.000 -0.282 0.000 1.092 515 I HN 0.012 nan 8.210 nan 0.000 0.452 516 Q N 1.343 121.146 119.800 0.005 0.000 2.364 516 Q HA -0.031 4.307 4.340 -0.003 0.000 0.207 516 Q C 0.208 176.250 176.000 0.071 0.000 0.970 516 Q CA 1.012 56.848 55.803 0.055 0.000 0.888 516 Q CB -0.154 28.601 28.738 0.028 0.000 0.951 516 Q HN 0.699 nan 8.270 nan 0.000 0.469 517 Q N 1.202 121.019 119.800 0.027 0.000 2.456 517 Q HA 0.270 4.608 4.340 -0.003 0.000 0.252 517 Q C -2.252 173.704 176.000 -0.074 0.000 1.042 517 Q CA -1.650 54.138 55.803 -0.025 0.000 0.766 517 Q CB 1.627 30.342 28.738 -0.039 0.000 1.196 517 Q HN 0.033 nan 8.270 nan 0.000 0.504 518 P HA 0.002 nan 4.420 nan 0.000 0.271 518 P C -0.642 176.508 177.300 -0.250 0.000 1.233 518 P CA -0.257 62.664 63.100 -0.299 0.000 0.789 518 P CB 1.046 32.333 31.700 -0.689 0.000 0.951 519 L N 1.670 122.730 121.223 -0.272 0.000 2.325 519 L HA 0.316 4.654 4.340 -0.003 0.000 0.284 519 L C 0.306 177.068 176.870 -0.180 0.000 1.089 519 L CA -0.166 54.490 54.840 -0.307 0.000 0.836 519 L CB -0.350 41.440 42.059 -0.448 0.000 1.184 519 L HN 0.197 nan 8.230 nan 0.000 0.444 520 L N 2.701 123.858 121.223 -0.109 0.000 2.386 520 L HA 0.534 4.873 4.340 -0.003 0.000 0.271 520 L C 0.924 177.800 176.870 0.009 0.000 0.993 520 L CA -0.855 53.947 54.840 -0.063 0.000 0.819 520 L CB 1.881 43.886 42.059 -0.089 0.000 1.294 520 L HN 0.765 nan 8.230 nan 0.000 0.414 521 G N 1.036 109.842 108.800 0.010 0.000 2.395 521 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.300 521 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.300 521 G C -0.336 174.604 174.900 0.067 0.000 0.998 521 G CA 0.589 45.703 45.100 0.023 0.000 1.046 521 G HN 0.875 nan 8.290 nan 0.000 0.513 522 H N -0.915 118.131 119.070 -0.040 0.000 2.538 522 H HA 0.651 5.205 4.556 -0.003 0.000 0.353 522 H C 0.116 175.428 175.328 -0.027 0.000 1.109 522 H CA -1.082 54.942 56.048 -0.039 0.000 1.192 522 H CB 1.329 31.055 29.762 -0.061 0.000 1.555 522 H HN 0.139 nan 8.280 nan 0.000 0.518 523 K N 4.289 124.410 120.400 -0.464 0.000 2.258 523 K HA 0.372 4.691 4.320 -0.003 0.000 0.284 523 K C -1.146 175.277 176.600 -0.295 0.000 1.051 523 K CA -0.417 55.703 56.287 -0.277 0.000 0.923 523 K CB 0.311 32.689 32.500 -0.203 0.000 1.046 523 K HN 0.428 nan 8.250 nan 0.000 0.474 524 V N 1.051 120.924 119.914 -0.069 0.000 2.994 524 V HA 0.655 4.774 4.120 -0.003 0.000 0.318 524 V C -0.557 175.604 176.094 0.112 0.000 1.085 524 V CA -1.045 61.242 62.300 -0.021 0.000 0.998 524 V CB 1.892 33.680 31.823 -0.059 0.000 1.063 524 V HN 0.745 nan 8.190 nan 0.000 0.447 525 N N 1.427 120.263 118.700 0.227 0.000 2.430 525 N HA 0.620 5.359 4.740 -0.003 0.000 0.298 525 N C -2.832 172.920 175.510 0.404 0.000 1.130 525 N CA -1.502 51.706 53.050 0.264 0.000 0.894 525 N CB 1.613 40.228 38.487 0.215 0.000 1.209 525 N HN 0.509 nan 8.380 nan 0.000 0.503 526 P HA 0.303 nan 4.420 nan 0.000 0.274 526 P C -0.999 176.384 177.300 0.139 0.000 1.237 526 P CA -0.093 63.043 63.100 0.059 0.000 0.793 526 P CB 0.396 32.083 31.700 -0.021 0.000 0.977 527 F N -1.513 118.413 119.950 -0.040 0.000 2.601 527 F HA 0.663 5.188 4.527 -0.002 0.000 0.309 527 F C 0.895 176.651 175.800 -0.073 0.000 1.089 527 F CA -1.365 56.603 58.000 -0.054 0.000 0.940 527 F CB 1.048 39.986 39.000 -0.104 0.000 1.273 527 F HN 0.059 nan 8.300 nan 0.000 0.450 528 K N 2.447 122.950 120.400 0.172 0.000 1.974 528 K HA 0.432 4.750 4.320 -0.003 0.000 0.226 528 K C -0.222 176.452 176.600 0.123 0.000 1.039 528 K CA 1.900 58.234 56.287 0.079 0.000 1.022 528 K CB -0.518 32.025 32.500 0.072 0.000 0.746 528 K HN 1.058 nan 8.250 nan 0.000 0.445 529 A N -0.388 122.539 122.820 0.179 0.000 2.547 529 A HA 0.348 4.667 4.320 -0.003 0.000 0.279 529 A C 0.302 177.959 177.584 0.122 0.000 1.088 529 A CA -0.631 51.507 52.037 0.168 0.000 0.796 529 A CB 0.543 19.578 19.000 0.060 0.000 1.308 529 A HN 0.390 nan 8.150 nan 0.000 0.415 530 L N 0.648 121.922 121.223 0.085 0.000 2.079 530 L HA -0.072 4.266 4.340 -0.003 0.000 0.210 530 L C 0.339 177.296 176.870 0.146 0.000 1.081 530 L CA 1.641 56.475 54.840 -0.010 0.000 0.752 530 L CB -0.184 41.749 42.059 -0.211 0.000 0.896 530 L HN 0.734 nan 8.230 nan 0.000 0.433 531 Y N -0.401 119.896 120.300 -0.005 0.000 2.333 531 Y HA 0.286 4.834 4.550 -0.003 0.000 0.319 531 Y C -0.680 175.225 175.900 0.009 0.000 1.200 531 Y CA -1.270 56.835 58.100 0.008 0.000 1.084 531 Y CB 0.885 39.347 38.460 0.003 0.000 1.268 531 Y HN -0.070 nan 8.280 nan 0.000 0.422 532 N N 4.211 122.830 118.700 -0.137 0.000 2.476 532 N HA 0.459 5.197 4.740 -0.003 0.000 0.275 532 N C -0.500 175.022 175.510 0.020 0.000 1.190 532 N CA -0.718 52.308 53.050 -0.040 0.000 0.977 532 N CB 1.187 39.625 38.487 -0.082 0.000 1.200 532 N HN 0.603 nan 8.380 nan 0.000 0.515 533 R N 0.287 120.813 120.500 0.043 0.000 2.679 533 R HA 0.418 4.757 4.340 -0.003 0.000 0.269 533 R C 0.431 176.762 176.300 0.051 0.000 1.076 533 R CA -0.210 55.926 56.100 0.059 0.000 1.160 533 R CB 0.475 30.798 30.300 0.038 0.000 1.054 533 R HN 0.598 nan 8.270 nan 0.000 0.507 534 I N -2.030 118.580 120.570 0.067 0.000 3.067 534 I HA 0.612 4.781 4.170 -0.003 0.000 0.312 534 I C -1.039 175.135 176.117 0.096 0.000 1.073 534 I CA -1.153 60.218 61.300 0.119 0.000 1.016 534 I CB 2.356 40.470 38.000 0.189 0.000 1.227 534 I HN 0.570 nan 8.210 nan 0.000 0.456 535 D N 2.509 122.996 120.400 0.145 0.000 2.596 535 D HA 0.300 4.939 4.640 -0.003 0.000 0.262 535 D C 0.268 176.655 176.300 0.146 0.000 1.210 535 D CA -0.803 53.260 54.000 0.106 0.000 0.873 535 D CB 1.076 41.916 40.800 0.066 0.000 1.408 535 D HN 0.429 nan 8.370 nan 0.000 0.441 536 M N 0.076 119.740 119.600 0.106 0.000 2.358 536 M HA 0.013 4.491 4.480 -0.003 0.000 0.264 536 M C 1.712 178.069 176.300 0.095 0.000 1.064 536 M CA 1.116 56.483 55.300 0.111 0.000 1.093 536 M CB -0.862 31.785 32.600 0.078 0.000 1.401 536 M HN 0.497 nan 8.290 nan 0.000 0.440 537 R N -0.235 120.308 120.500 0.071 0.000 2.096 537 R HA -0.157 4.182 4.340 -0.003 0.000 0.235 537 R C 2.127 178.450 176.300 0.039 0.000 1.127 537 R CA 1.262 57.388 56.100 0.043 0.000 0.968 537 R CB -0.237 30.077 30.300 0.024 0.000 0.861 537 R HN 0.553 nan 8.270 nan 0.000 0.440 538 Q N -0.072 119.765 119.800 0.061 0.000 2.119 538 Q HA -0.092 4.246 4.340 -0.003 0.000 0.201 538 Q C 2.195 178.225 176.000 0.050 0.000 0.972 538 Q CA 1.209 57.007 55.803 -0.008 0.000 0.847 538 Q CB 0.069 28.772 28.738 -0.059 0.000 0.903 538 Q HN 0.146 nan 8.270 nan 0.000 0.433 539 V N 1.405 121.470 119.914 0.252 0.000 2.295 539 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 539 V C 1.905 178.031 176.094 0.053 0.000 1.049 539 V CA 1.919 64.358 62.300 0.231 0.000 1.024 539 V CB -0.460 31.492 31.823 0.215 0.000 0.648 539 V HN 0.364 nan 8.190 nan 0.000 0.447 540 E N 0.274 120.499 120.200 0.041 0.000 2.110 540 E HA -0.201 4.148 4.350 -0.003 0.000 0.193 540 E C 2.297 178.877 176.600 -0.034 0.000 0.988 540 E CA 1.287 57.692 56.400 0.009 0.000 0.804 540 E CB -0.309 29.403 29.700 0.020 0.000 0.745 540 E HN 0.615 nan 8.360 nan 0.000 0.458 541 A N 1.284 124.071 122.820 -0.055 0.000 1.930 541 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 541 A C 2.171 179.595 177.584 -0.265 0.000 1.175 541 A CA 0.929 52.926 52.037 -0.066 0.000 0.627 541 A CB -0.466 18.547 19.000 0.022 0.000 0.815 541 A HN 0.232 nan 8.150 nan 0.000 0.443 542 L N 0.041 120.929 121.223 -0.558 0.000 2.017 542 L HA -0.113 4.226 4.340 -0.003 0.000 0.208 542 L C 2.326 179.013 176.870 -0.306 0.000 1.073 542 L CA 2.071 56.397 54.840 -0.857 0.000 0.745 542 L CB -0.624 41.112 42.059 -0.539 0.000 0.894 542 L HN 0.136 nan 8.230 nan 0.000 0.432 543 V N -0.142 119.689 119.914 -0.139 0.000 2.343 543 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 543 V C 2.670 178.749 176.094 -0.025 0.000 1.051 543 V CA 1.818 64.093 62.300 -0.042 0.000 1.036 543 V CB -0.723 31.097 31.823 -0.005 0.000 0.654 543 V HN 0.564 nan 8.190 nan 0.000 0.451 544 E N 1.055 121.236 120.200 -0.032 0.000 2.077 544 E HA -0.181 4.168 4.350 -0.003 0.000 0.193 544 E C 2.042 178.648 176.600 0.009 0.000 0.989 544 E CA 1.698 58.096 56.400 -0.004 0.000 0.800 544 E CB -0.489 29.211 29.700 0.000 0.000 0.746 544 E HN 0.521 nan 8.360 nan 0.000 0.452 545 A N -0.503 122.318 122.820 0.001 0.000 2.119 545 A HA -0.019 4.299 4.320 -0.003 0.000 0.217 545 A C 2.188 179.803 177.584 0.052 0.000 1.153 545 A CA 1.386 53.453 52.037 0.050 0.000 0.692 545 A CB -0.206 18.879 19.000 0.141 0.000 0.799 545 A HN 0.227 nan 8.150 nan 0.000 0.458 546 S N -0.473 115.245 115.700 0.032 0.000 2.524 546 S HA 0.101 4.570 4.470 -0.003 0.000 0.216 546 S C 0.940 175.588 174.600 0.080 0.000 0.987 546 S CA -0.005 58.231 58.200 0.061 0.000 0.909 546 S CB 0.113 63.344 63.200 0.052 0.000 0.781 546 S HN 0.557 nan 8.310 nan 0.000 0.521 547 K N 0.000 120.435 120.400 0.058 0.000 2.780 547 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 547 K CA 0.000 56.321 56.287 0.057 0.000 0.838 547 K CB 0.000 32.523 32.500 0.038 0.000 1.064 547 K HN 0.000 nan 8.250 nan 0.000 0.543