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 1fxv_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNMWVIGKSK AQDAKAIMVN GPQFGWYAPA YTYGIGLHGA GYDVTGNTPF DATA SEQUENCE AYPGLVFGHN GVISWGSTAG FGDDVDIFAE RLSAEKPGYY LHNGKWVKML DATA SEQUENCE SREETITVKN GQAETFTVWR TVHGNILQTD QTTQTAYAKS RAWDGKELAS DATA SEQUENCE LLAWTHQMKA KNWQEWTQQA AKQALTINWY YADVNGNIGY VHTGAYPDRQ DATA SEQUENCE SGHDPRLPVP GTGKWDWKGL LPFEMNPKVY NPQSGYIANW ANSPQKDYPA DATA SEQUENCE SDLFAFLWGG ADRVTEIDRL LEQKPRLTAD QAWDVIRQTS RQDLNLRLFL DATA SEQUENCE PTLQAATSGL TQSDPRRQLV ETLTRWDGIN LLNDDGKTWQ QPGSAILNVW DATA SEQUENCE LTSMLKRTVV AAVPMPFDKW YSASGYETTQ DGPTGSLNIS VGAKILYEAV DATA SEQUENCE QGDKSPIPQA VDLFAGKPQQ EVVLAALEDT WETLSKRYGN NVSNWKTPAM DATA SEQUENCE ALTFRANNFF GVPQAAAEET RHQAEYQNRG TENDMIVFSP TTSDRPVLAW DATA SEQUENCE DVVAPGQSGF IAPDGTVDKH YEDQLKMYEN FGRKSLWLTK QDVEAHKESQ DATA SEQUENCE EVLHVQR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.673 174.600 0.122 0.000 1.055 1 S CA 0.000 58.260 58.200 0.100 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 N N 0.787 119.339 118.700 -0.247 0.000 2.381 2 N HA 0.879 5.513 4.740 -0.177 0.000 0.294 2 N C -1.078 174.215 175.510 -0.362 0.000 1.216 2 N CA -0.939 51.901 53.050 -0.350 0.000 0.803 2 N CB 1.907 39.855 38.487 -0.898 0.000 1.372 2 N HN 0.496 nan 8.380 nan 0.000 0.500 3 M N 0.651 120.070 119.600 -0.302 0.000 2.373 3 M HA 0.408 4.782 4.480 -0.177 0.000 0.290 3 M C -2.535 173.637 176.300 -0.214 0.000 1.143 3 M CA -0.354 54.622 55.300 -0.540 0.000 0.949 3 M CB 1.439 33.580 32.600 -0.766 0.000 1.756 3 M HN 0.807 nan 8.290 nan 0.000 0.494 4 W N 3.921 125.095 121.300 -0.209 0.000 2.839 4 W HA 0.824 5.378 4.660 -0.176 0.000 0.334 4 W C -2.110 174.383 176.519 -0.044 0.000 1.064 4 W CA -1.255 56.031 57.345 -0.099 0.000 1.236 4 W CB 0.653 30.045 29.460 -0.114 0.000 1.405 4 W HN 0.494 nan 8.180 nan 0.000 0.478 5 V N 5.120 125.156 119.914 0.204 0.000 2.384 5 V HA 0.418 4.432 4.120 -0.177 0.000 0.287 5 V C -0.055 176.174 176.094 0.225 0.000 1.020 5 V CA -1.006 61.396 62.300 0.170 0.000 0.850 5 V CB 1.255 33.197 31.823 0.198 0.000 0.987 5 V HN 0.609 nan 8.190 nan 0.000 0.436 6 I N 4.325 125.007 120.570 0.187 0.000 2.312 6 I HA 0.530 4.593 4.170 -0.177 0.000 0.290 6 I C 1.087 177.275 176.117 0.119 0.000 1.008 6 I CA -0.037 61.364 61.300 0.168 0.000 1.226 6 I CB 1.427 39.510 38.000 0.138 0.000 1.371 6 I HN 0.727 nan 8.210 nan 0.000 0.468 7 G N 4.162 113.023 108.800 0.101 0.000 2.588 7 G HA2 0.143 3.996 3.960 -0.177 0.000 0.281 7 G HA3 0.143 3.996 3.960 -0.177 0.000 0.281 7 G C 0.745 175.666 174.900 0.035 0.000 1.236 7 G CA -0.465 44.663 45.100 0.047 0.000 0.969 7 G HN 0.729 nan 8.290 nan 0.000 0.504 8 K N -0.663 119.742 120.400 0.009 0.000 2.089 8 K HA -0.199 4.015 4.320 -0.177 0.000 0.210 8 K C 2.564 179.171 176.600 0.010 0.000 1.048 8 K CA 2.107 58.399 56.287 0.009 0.000 0.926 8 K CB -0.273 32.221 32.500 -0.009 0.000 0.714 8 K HN 0.486 nan 8.250 nan 0.000 0.448 9 S N -0.286 115.417 115.700 0.005 0.000 2.515 9 S HA -0.039 4.325 4.470 -0.177 0.000 0.231 9 S C 1.317 175.929 174.600 0.020 0.000 0.987 9 S CA 0.773 58.978 58.200 0.008 0.000 0.936 9 S CB 0.102 63.302 63.200 0.001 0.000 0.766 9 S HN 0.317 nan 8.310 nan 0.000 0.528 10 K N 0.255 120.675 120.400 0.033 0.000 2.481 10 K HA 0.427 4.641 4.320 -0.177 0.000 0.210 10 K C 0.172 176.787 176.600 0.026 0.000 1.161 10 K CA 0.212 56.518 56.287 0.033 0.000 1.023 10 K CB 1.066 33.601 32.500 0.058 0.000 0.971 10 K HN 0.356 nan 8.250 nan 0.000 0.577 11 A N 1.654 124.495 122.820 0.034 0.000 2.401 11 A HA 0.251 4.465 4.320 -0.177 0.000 0.259 11 A C -0.421 177.176 177.584 0.022 0.000 1.103 11 A CA 0.075 52.133 52.037 0.035 0.000 0.789 11 A CB 0.605 19.635 19.000 0.050 0.000 1.035 11 A HN 0.090 nan 8.150 nan 0.000 0.491 12 Q N 1.329 121.139 119.800 0.016 0.000 2.316 12 Q HA 0.429 4.662 4.340 -0.177 0.000 0.264 12 Q C -0.764 175.245 176.000 0.015 0.000 0.987 12 Q CA 0.064 55.872 55.803 0.009 0.000 0.852 12 Q CB 0.936 29.672 28.738 -0.003 0.000 1.287 12 Q HN 0.732 nan 8.270 nan 0.000 0.448 13 D N 1.460 121.870 120.400 0.016 0.000 2.870 13 D HA -0.194 4.339 4.640 -0.177 0.000 0.228 13 D C -0.933 175.387 176.300 0.034 0.000 1.147 13 D CA 1.396 55.409 54.000 0.022 0.000 0.757 13 D CB -1.360 39.451 40.800 0.018 0.000 1.091 13 D HN 0.674 nan 8.370 nan 0.000 0.429 14 A N -1.337 121.506 122.820 0.038 0.000 2.515 14 A HA 0.537 4.751 4.320 -0.177 0.000 0.292 14 A C 0.199 177.817 177.584 0.056 0.000 1.065 14 A CA -0.527 51.542 52.037 0.054 0.000 0.641 14 A CB 0.890 19.927 19.000 0.061 0.000 1.306 14 A HN -0.091 nan 8.150 nan 0.000 0.441 15 K N -0.489 119.957 120.400 0.077 0.000 2.335 15 K HA 0.542 4.755 4.320 -0.177 0.000 0.195 15 K C 0.392 177.039 176.600 0.078 0.000 1.058 15 K CA 1.146 57.472 56.287 0.065 0.000 0.988 15 K CB 0.965 33.499 32.500 0.057 0.000 0.880 15 K HN 1.036 nan 8.250 nan 0.000 0.513 16 A N 1.237 124.135 122.820 0.129 0.000 2.547 16 A HA 0.656 4.870 4.320 -0.177 0.000 0.297 16 A C -1.495 176.174 177.584 0.142 0.000 1.056 16 A CA -0.696 51.428 52.037 0.146 0.000 0.688 16 A CB 1.161 20.271 19.000 0.183 0.000 1.282 16 A HN 0.099 nan 8.150 nan 0.000 0.400 17 I N 1.928 122.564 120.570 0.111 0.000 2.534 17 I HA 0.511 4.575 4.170 -0.177 0.000 0.288 17 I C -0.482 175.671 176.117 0.060 0.000 1.077 17 I CA -0.231 61.115 61.300 0.076 0.000 1.051 17 I CB 2.182 40.238 38.000 0.093 0.000 1.234 17 I HN 0.770 nan 8.210 nan 0.000 0.425 18 M N 7.472 127.066 119.600 -0.009 0.000 2.190 18 M HA 0.632 5.005 4.480 -0.177 0.000 0.312 18 M C -2.014 174.182 176.300 -0.174 0.000 0.990 18 M CA -0.564 54.693 55.300 -0.073 0.000 0.927 18 M CB 1.680 34.253 32.600 -0.044 0.000 1.571 18 M HN 0.357 nan 8.290 nan 0.000 0.427 19 V N 5.015 124.676 119.914 -0.422 0.000 2.443 19 V HA 0.450 4.464 4.120 -0.177 0.000 0.293 19 V C -0.763 174.790 176.094 -0.900 0.000 1.021 19 V CA -0.708 61.205 62.300 -0.645 0.000 0.848 19 V CB 1.697 32.994 31.823 -0.878 0.000 0.998 19 V HN 0.939 nan 8.190 nan 0.000 0.424 20 N N 2.703 121.059 118.700 -0.573 0.000 2.321 20 N HA 0.721 5.355 4.740 -0.177 0.000 0.299 20 N C -0.014 175.184 175.510 -0.520 0.000 1.048 20 N CA -0.392 52.365 53.050 -0.489 0.000 0.836 20 N CB 1.890 40.262 38.487 -0.191 0.000 1.269 20 N HN 0.884 nan 8.380 nan 0.000 0.486 21 G N 3.138 111.635 108.800 -0.505 0.000 4.332 21 G HA2 0.255 4.108 3.960 -0.177 0.000 0.321 21 G HA3 0.255 4.108 3.960 -0.177 0.000 0.321 21 G C -2.840 171.854 174.900 -0.344 0.000 1.439 21 G CA -0.818 44.027 45.100 -0.425 0.000 0.900 21 G HN 0.411 nan 8.290 nan 0.000 0.515 22 P HA 0.095 nan 4.420 nan 0.000 0.271 22 P C -0.608 176.383 177.300 -0.514 0.000 1.220 22 P CA 0.299 63.160 63.100 -0.398 0.000 0.768 22 P CB 1.482 33.009 31.700 -0.289 0.000 0.848 23 Q N 2.659 122.112 119.800 -0.578 0.000 2.425 23 Q HA 0.315 4.549 4.340 -0.177 0.000 0.254 23 Q C -0.398 175.205 176.000 -0.661 0.000 1.032 23 Q CA -0.300 55.195 55.803 -0.514 0.000 0.798 23 Q CB 0.737 29.354 28.738 -0.201 0.000 1.210 23 Q HN 0.468 nan 8.270 nan 0.000 0.491 24 F N 0.455 120.097 119.950 -0.513 0.000 2.682 24 F HA 0.359 4.912 4.527 0.042 0.000 0.308 24 F C 1.169 176.703 175.800 -0.443 0.000 1.093 24 F CA 0.230 57.885 58.000 -0.574 0.000 1.244 24 F CB 1.166 39.449 39.000 -1.194 0.000 1.052 24 F HN 0.714 nan 8.300 nan 0.000 0.573 25 G N -0.383 108.078 108.800 -0.566 0.000 2.655 25 G HA2 -0.160 3.694 3.960 -0.177 0.000 0.680 25 G HA3 -0.160 3.694 3.960 -0.177 0.000 0.680 25 G C -1.250 172.976 174.900 -1.123 0.000 1.302 25 G CA -1.172 43.513 45.100 -0.692 0.000 0.872 25 G HN 0.059 nan 8.290 nan 0.000 0.540 26 W N -0.361 120.423 121.300 -0.860 0.000 2.702 26 W HA 0.691 5.282 4.660 -0.115 0.000 0.331 26 W C -0.919 174.995 176.519 -1.008 0.000 1.049 26 W CA -0.624 56.222 57.345 -0.833 0.000 1.230 26 W CB 2.040 30.928 29.460 -0.953 0.000 1.408 26 W HN 0.566 nan 8.180 nan 0.000 0.492 27 Y N 0.392 120.837 120.300 0.241 0.000 2.571 27 Y HA 0.583 5.012 4.550 -0.202 0.000 0.341 27 Y C -0.214 175.861 175.900 0.290 0.000 1.076 27 Y CA -1.357 56.902 58.100 0.264 0.000 1.029 27 Y CB 1.711 40.302 38.460 0.218 0.000 1.308 27 Y HN 0.380 nan 8.280 nan 0.000 0.461 28 A N 3.774 126.808 122.820 0.356 0.000 2.319 28 A HA 0.753 4.967 4.320 -0.177 0.000 0.310 28 A C -2.879 174.790 177.584 0.142 0.000 1.152 28 A CA -1.930 50.211 52.037 0.173 0.000 0.783 28 A CB 0.996 20.059 19.000 0.104 0.000 1.184 28 A HN 0.375 nan 8.150 nan 0.000 0.474 29 P HA 0.322 nan 4.420 nan 0.000 0.275 29 P C 0.296 177.639 177.300 0.072 0.000 1.266 29 P CA -0.055 63.054 63.100 0.015 0.000 0.793 29 P CB 0.655 32.365 31.700 0.015 0.000 1.074 30 A N 0.171 123.014 122.820 0.039 0.000 2.555 30 A HA -0.118 4.096 4.320 -0.177 0.000 0.233 30 A C 1.133 178.742 177.584 0.041 0.000 1.060 30 A CA 0.098 52.187 52.037 0.086 0.000 0.759 30 A CB -0.955 18.068 19.000 0.038 0.000 0.995 30 A HN 0.674 nan 8.150 nan 0.000 0.506 31 Y N 2.231 122.505 120.300 -0.043 0.000 2.224 31 Y HA -0.074 4.392 4.550 -0.140 0.000 0.289 31 Y C 1.805 177.484 175.900 -0.367 0.000 1.146 31 Y CA 2.185 60.132 58.100 -0.256 0.000 1.182 31 Y CB -0.076 38.291 38.460 -0.154 0.000 0.983 31 Y HN 0.796 nan 8.280 nan 0.000 0.524 32 T N -2.550 111.964 114.554 -0.065 0.000 2.937 32 T HA 0.330 4.574 4.350 -0.177 0.000 0.283 32 T C -1.549 173.151 174.700 -0.000 0.000 1.012 32 T CA -0.591 61.464 62.100 -0.076 0.000 0.997 32 T CB 1.759 70.689 68.868 0.104 0.000 1.136 32 T HN 0.115 nan 8.240 nan 0.000 0.551 33 Y N -0.070 120.157 120.300 -0.122 0.000 2.346 33 Y HA 0.568 5.009 4.550 -0.182 0.000 0.332 33 Y C 0.176 176.047 175.900 -0.048 0.000 0.985 33 Y CA -0.792 57.250 58.100 -0.096 0.000 1.112 33 Y CB 1.346 39.724 38.460 -0.135 0.000 1.170 33 Y HN 1.133 nan 8.280 nan 0.000 0.447 34 G N 5.253 113.735 108.800 -0.531 0.000 2.406 34 G HA2 0.459 4.313 3.960 -0.177 0.000 0.251 34 G HA3 0.459 4.313 3.960 -0.177 0.000 0.251 34 G C -1.494 173.141 174.900 -0.442 0.000 1.271 34 G CA -0.096 44.781 45.100 -0.371 0.000 0.859 34 G HN 0.655 nan 8.290 nan 0.000 0.540 35 I N 0.887 121.355 120.570 -0.170 0.000 2.753 35 I HA 0.642 4.706 4.170 -0.177 0.000 0.291 35 I C -0.227 175.858 176.117 -0.053 0.000 1.425 35 I CA -0.458 60.800 61.300 -0.071 0.000 1.039 35 I CB 2.028 40.075 38.000 0.079 0.000 1.349 35 I HN 0.738 nan 8.210 nan 0.000 0.430 36 G N 7.248 116.018 108.800 -0.049 0.000 2.530 36 G HA2 0.699 4.552 3.960 -0.177 0.000 0.316 36 G HA3 0.699 4.552 3.960 -0.177 0.000 0.316 36 G C -1.739 172.975 174.900 -0.310 0.000 1.298 36 G CA -0.598 44.425 45.100 -0.128 0.000 0.948 36 G HN 0.601 nan 8.290 nan 0.000 0.486 37 L N 2.848 123.742 121.223 -0.548 0.000 2.356 37 L HA 0.519 4.753 4.340 -0.177 0.000 0.277 37 L C -0.833 175.660 176.870 -0.628 0.000 0.996 37 L CA -0.987 53.591 54.840 -0.437 0.000 0.822 37 L CB 2.157 44.071 42.059 -0.240 0.000 1.256 37 L HN 0.489 nan 8.230 nan 0.000 0.413 38 H N 2.887 122.009 119.070 0.087 0.000 3.036 38 H HA 0.662 5.112 4.556 -0.176 0.000 0.295 38 H C -0.007 175.380 175.328 0.098 0.000 1.124 38 H CA -0.500 55.607 56.048 0.097 0.000 1.507 38 H CB 1.918 31.719 29.762 0.065 0.000 1.591 38 H HN 0.839 nan 8.280 nan 0.000 0.510 39 G N 0.288 109.212 108.800 0.207 0.000 2.359 39 G HA2 0.361 4.214 3.960 -0.177 0.000 0.314 39 G HA3 0.361 4.214 3.960 -0.177 0.000 0.314 39 G C -0.228 174.786 174.900 0.191 0.000 1.364 39 G CA -0.272 44.924 45.100 0.161 0.000 0.978 39 G HN 0.909 nan 8.290 nan 0.000 0.615 40 A N -1.348 121.553 122.820 0.135 0.000 2.748 40 A HA 0.344 4.558 4.320 -0.177 0.000 0.297 40 A C 2.560 180.167 177.584 0.038 0.000 1.508 40 A CA 2.338 54.451 52.037 0.127 0.000 0.799 40 A CB -1.502 17.620 19.000 0.203 0.000 1.011 40 A HN 3.224 nan 8.150 nan 0.000 0.500 41 G N -4.158 104.630 108.800 -0.020 0.000 2.175 41 G HA2 -0.258 3.595 3.960 -0.177 0.000 0.244 41 G HA3 -0.258 3.595 3.960 -0.177 0.000 0.244 41 G C -0.044 174.705 174.900 -0.252 0.000 0.982 41 G CA 0.700 45.697 45.100 -0.170 0.000 0.641 41 G HN 1.454 nan 8.290 nan 0.000 0.527 42 Y N 0.189 120.530 120.300 0.067 0.000 2.420 42 Y HA 0.644 5.088 4.550 -0.177 0.000 0.334 42 Y C 0.062 176.010 175.900 0.080 0.000 1.094 42 Y CA -0.971 57.169 58.100 0.066 0.000 1.126 42 Y CB 2.111 40.587 38.460 0.027 0.000 1.217 42 Y HN 0.050 nan 8.280 nan 0.000 0.462 43 D N 1.787 122.348 120.400 0.268 0.000 2.584 43 D HA 0.388 4.921 4.640 -0.177 0.000 0.238 43 D C -1.720 174.694 176.300 0.190 0.000 1.302 43 D CA -0.166 53.980 54.000 0.244 0.000 0.884 43 D CB 0.451 41.403 40.800 0.252 0.000 1.456 43 D HN 0.381 nan 8.370 nan 0.000 0.528 44 V N -0.463 119.477 119.914 0.044 0.000 3.102 44 V HA 0.973 4.986 4.120 -0.177 0.000 0.312 44 V C -0.621 175.411 176.094 -0.103 0.000 1.135 44 V CA -0.502 61.823 62.300 0.042 0.000 1.022 44 V CB 2.049 34.015 31.823 0.239 0.000 1.056 44 V HN 0.265 nan 8.190 nan 0.000 0.436 45 T N 0.503 114.950 114.554 -0.179 0.000 2.982 45 T HA 0.876 5.120 4.350 -0.177 0.000 0.321 45 T C -0.219 174.376 174.700 -0.174 0.000 1.229 45 T CA 0.639 62.634 62.100 -0.175 0.000 1.044 45 T CB 1.104 69.853 68.868 -0.198 0.000 1.184 45 T HN 2.374 nan 8.240 nan 0.000 0.477 46 G N 3.172 111.921 108.800 -0.086 0.000 2.398 46 G HA2 0.393 4.246 3.960 -0.177 0.000 0.251 46 G HA3 0.393 4.246 3.960 -0.177 0.000 0.251 46 G C -1.834 173.074 174.900 0.014 0.000 1.277 46 G CA -0.046 45.039 45.100 -0.025 0.000 0.927 46 G HN 1.261 nan 8.290 nan 0.000 0.477 47 N N -1.817 116.951 118.700 0.114 0.000 2.610 47 N HA 0.741 5.375 4.740 -0.177 0.000 0.264 47 N C -1.091 174.561 175.510 0.238 0.000 1.348 47 N CA -0.095 53.027 53.050 0.120 0.000 0.819 47 N CB 2.461 40.997 38.487 0.080 0.000 1.521 47 N HN 0.764 nan 8.380 nan 0.000 0.497 48 T N -0.320 114.319 114.554 0.141 0.000 2.932 48 T HA 0.522 4.766 4.350 -0.177 0.000 0.318 48 T C -3.090 171.500 174.700 -0.183 0.000 1.265 48 T CA -1.324 60.792 62.100 0.028 0.000 1.036 48 T CB 1.387 70.217 68.868 -0.064 0.000 1.209 48 T HN 0.421 nan 8.240 nan 0.000 0.484 49 P HA 0.279 nan 4.420 nan 0.000 0.264 49 P C -0.020 176.622 177.300 -1.096 0.000 1.193 49 P CA 0.283 62.906 63.100 -0.795 0.000 0.763 49 P CB -0.209 31.097 31.700 -0.657 0.000 0.810 50 F N 1.493 120.907 119.950 -0.893 0.000 3.093 50 F HA -0.297 4.112 4.527 -0.197 0.000 0.283 50 F C 1.254 176.705 175.800 -0.582 0.000 0.848 50 F CA 0.993 58.584 58.000 -0.682 0.000 1.059 50 F CB -2.468 36.164 39.000 -0.613 0.000 1.191 50 F HN 0.550 nan 8.300 nan 0.000 0.514 51 A N -2.178 120.413 122.820 -0.383 0.000 2.610 51 A HA -0.235 3.978 4.320 -0.177 0.000 0.299 51 A C 0.437 177.917 177.584 -0.173 0.000 1.487 51 A CA 0.866 52.749 52.037 -0.256 0.000 0.743 51 A CB -2.355 16.364 19.000 -0.468 0.000 1.070 51 A HN 0.529 nan 8.150 nan 0.000 0.439 52 Y N -1.526 118.712 120.300 -0.103 0.000 2.652 52 Y HA 0.236 4.668 4.550 -0.198 0.000 0.344 52 Y C -0.402 175.418 175.900 -0.133 0.000 1.254 52 Y CA -0.834 57.183 58.100 -0.138 0.000 1.480 52 Y CB -0.416 37.916 38.460 -0.213 0.000 1.345 52 Y HN 0.207 nan 8.280 nan 0.000 0.617 53 P HA -0.113 nan 4.420 nan 0.000 0.216 53 P C 0.342 177.590 177.300 -0.086 0.000 1.150 53 P CA 1.816 64.880 63.100 -0.060 0.000 0.843 53 P CB 0.193 31.844 31.700 -0.082 0.000 0.787 54 G N -0.233 108.541 108.800 -0.043 0.000 2.322 54 G HA2 0.433 4.286 3.960 -0.177 0.000 0.309 54 G HA3 0.433 4.286 3.960 -0.177 0.000 0.309 54 G C -0.886 173.989 174.900 -0.043 0.000 1.121 54 G CA -0.332 44.740 45.100 -0.048 0.000 0.886 54 G HN -0.064 nan 8.290 nan 0.000 0.447 55 L N 3.024 124.261 121.223 0.023 0.000 2.433 55 L HA 0.086 4.319 4.340 -0.177 0.000 0.275 55 L C 1.571 178.505 176.870 0.107 0.000 1.128 55 L CA 0.163 55.063 54.840 0.101 0.000 0.875 55 L CB 1.408 43.630 42.059 0.272 0.000 1.171 55 L HN 0.358 nan 8.230 nan 0.000 0.463 56 V N 3.353 123.129 119.914 -0.231 0.000 2.667 56 V HA -0.086 3.928 4.120 -0.177 0.000 0.252 56 V C 0.162 176.027 176.094 -0.382 0.000 1.065 56 V CA 1.139 63.155 62.300 -0.473 0.000 1.083 56 V CB -0.669 30.503 31.823 -1.084 0.000 0.692 56 V HN 0.490 nan 8.190 nan 0.000 0.468 57 F N -0.113 120.048 119.950 0.351 0.000 2.500 57 F HA 0.793 5.190 4.527 -0.217 0.000 0.349 57 F C 0.448 176.271 175.800 0.038 0.000 1.127 57 F CA -0.467 57.651 58.000 0.197 0.000 0.998 57 F CB 1.422 40.502 39.000 0.133 0.000 1.237 57 F HN 0.025 nan 8.300 nan 0.000 0.439 58 G N 1.614 110.293 108.800 -0.202 0.000 2.340 58 G HA2 0.497 4.351 3.960 -0.177 0.000 0.299 58 G HA3 0.497 4.351 3.960 -0.177 0.000 0.299 58 G C -2.118 172.102 174.900 -1.133 0.000 1.291 58 G CA -0.782 44.075 45.100 -0.405 0.000 0.841 58 G HN 0.872 nan 8.290 nan 0.000 0.500 59 H N -1.414 117.114 119.070 -0.905 0.000 2.990 59 H HA 0.536 4.984 4.556 -0.179 0.000 0.336 59 H C -0.692 174.481 175.328 -0.258 0.000 1.306 59 H CA -0.381 55.121 56.048 -0.910 0.000 1.118 59 H CB 1.589 31.060 29.762 -0.486 0.000 1.856 59 H HN 0.604 nan 8.280 nan 0.000 0.538 60 N N -0.722 118.047 118.700 0.116 0.000 2.282 60 N HA 0.217 4.850 4.740 -0.177 0.000 0.240 60 N C 1.174 176.854 175.510 0.283 0.000 1.182 60 N CA 0.179 53.373 53.050 0.241 0.000 0.874 60 N CB 0.813 39.553 38.487 0.421 0.000 1.126 60 N HN 1.058 nan 8.380 nan 0.000 0.516 61 G N -1.098 107.985 108.800 0.472 0.000 2.205 61 G HA2 -0.308 3.545 3.960 -0.177 0.000 0.261 61 G HA3 -0.308 3.545 3.960 -0.177 0.000 0.261 61 G C 0.511 175.644 174.900 0.387 0.000 0.980 61 G CA 0.595 45.952 45.100 0.429 0.000 0.632 61 G HN 0.308 nan 8.290 nan 0.000 0.533 62 V N 0.254 120.363 119.914 0.327 0.000 3.159 62 V HA 0.450 4.464 4.120 -0.177 0.000 0.234 62 V C 0.965 176.972 176.094 -0.144 0.000 1.313 62 V CA 1.448 63.809 62.300 0.103 0.000 1.271 62 V CB 0.375 32.267 31.823 0.115 0.000 1.053 62 V HN 0.802 nan 8.190 nan 0.000 0.476 63 I N -0.970 119.647 120.570 0.078 0.000 2.892 63 I HA 0.890 4.954 4.170 -0.177 0.000 0.306 63 I C -0.483 175.778 176.117 0.241 0.000 1.078 63 I CA -0.469 60.781 61.300 -0.083 0.000 1.032 63 I CB 2.447 40.395 38.000 -0.086 0.000 1.229 63 I HN 0.124 nan 8.210 nan 0.000 0.435 64 S N 2.243 118.013 115.700 0.117 0.000 2.634 64 S HA 0.875 5.238 4.470 -0.177 0.000 0.296 64 S C -1.359 173.223 174.600 -0.031 0.000 1.104 64 S CA -0.580 57.547 58.200 -0.122 0.000 0.920 64 S CB 1.488 64.631 63.200 -0.094 0.000 1.111 64 S HN 0.998 nan 8.310 nan 0.000 0.493 65 W N -0.609 120.767 121.300 0.125 0.000 3.075 65 W HA 0.907 5.455 4.660 -0.188 0.000 0.334 65 W C -0.361 176.308 176.519 0.250 0.000 1.243 65 W CA -0.728 56.720 57.345 0.171 0.000 1.170 65 W CB 0.805 30.395 29.460 0.215 0.000 1.452 65 W HN 1.075 nan 8.180 nan 0.000 0.572 66 G N 0.045 109.220 108.800 0.625 0.000 2.600 66 G HA2 0.654 4.508 3.960 -0.177 0.000 0.293 66 G HA3 0.654 4.508 3.960 -0.177 0.000 0.293 66 G C -1.754 173.602 174.900 0.759 0.000 1.408 66 G CA -0.975 44.500 45.100 0.625 0.000 0.782 66 G HN 0.682 nan 8.290 nan 0.000 0.482 67 S N -1.398 114.780 115.700 0.796 0.000 2.607 67 S HA 0.914 5.277 4.470 -0.177 0.000 0.273 67 S C -0.631 174.425 174.600 0.760 0.000 1.148 67 S CA -0.232 58.485 58.200 0.860 0.000 0.833 67 S CB 2.043 65.733 63.200 0.817 0.000 1.130 67 S HN 1.557 nan 8.310 nan 0.000 0.470 68 T N -1.587 113.410 114.554 0.739 0.000 2.853 68 T HA 0.798 5.042 4.350 -0.177 0.000 0.311 68 T C -0.483 174.505 174.700 0.480 0.000 1.307 68 T CA -0.763 61.649 62.100 0.521 0.000 1.019 68 T CB 1.210 70.389 68.868 0.519 0.000 1.264 68 T HN 0.939 nan 8.240 nan 0.000 0.497 69 A N 0.692 123.724 122.820 0.354 0.000 2.531 69 A HA 0.562 4.776 4.320 -0.177 0.000 0.236 69 A C 1.530 179.348 177.584 0.389 0.000 1.062 69 A CA 0.208 52.385 52.037 0.234 0.000 0.760 69 A CB -0.455 18.530 19.000 -0.024 0.000 0.995 69 A HN 1.386 nan 8.150 nan 0.000 0.501 70 G N 0.197 109.168 108.800 0.285 0.000 2.408 70 G HA2 0.191 4.045 3.960 -0.177 0.000 0.215 70 G HA3 0.191 4.045 3.960 -0.177 0.000 0.215 70 G C 0.424 175.822 174.900 0.831 0.000 1.156 70 G CA 0.572 45.984 45.100 0.519 0.000 0.793 70 G HN 0.901 nan 8.290 nan 0.000 0.535 71 F N 0.045 120.200 119.950 0.342 0.000 3.091 71 F HA -0.163 4.257 4.527 -0.178 0.000 0.288 71 F C 1.474 177.391 175.800 0.195 0.000 0.907 71 F CA -0.064 57.977 58.000 0.068 0.000 1.028 71 F CB -1.450 37.438 39.000 -0.187 0.000 1.022 71 F HN 0.329 nan 8.300 nan 0.000 0.665 72 G N -0.148 109.024 108.800 0.619 0.000 2.562 72 G HA2 0.389 4.242 3.960 -0.177 0.000 0.275 72 G HA3 0.389 4.242 3.960 -0.177 0.000 0.275 72 G C -0.746 174.358 174.900 0.341 0.000 1.196 72 G CA -0.258 45.216 45.100 0.623 0.000 0.908 72 G HN 0.157 nan 8.290 nan 0.000 0.524 73 D N -0.027 120.499 120.400 0.211 0.000 2.456 73 D HA 0.170 4.704 4.640 -0.177 0.000 0.219 73 D C 0.125 176.571 176.300 0.243 0.000 1.126 73 D CA -0.617 53.469 54.000 0.144 0.000 0.890 73 D CB 0.880 41.690 40.800 0.016 0.000 1.025 73 D HN 0.323 nan 8.370 nan 0.000 0.511 74 D N 1.939 122.497 120.400 0.263 0.000 2.440 74 D HA 0.047 4.581 4.640 -0.177 0.000 0.216 74 D C -0.230 176.190 176.300 0.199 0.000 1.150 74 D CA -0.203 53.918 54.000 0.202 0.000 0.832 74 D CB 0.180 41.074 40.800 0.157 0.000 0.992 74 D HN 0.052 nan 8.370 nan 0.000 0.502 75 V N 0.963 121.010 119.914 0.223 0.000 2.483 75 V HA 0.388 4.402 4.120 -0.177 0.000 0.297 75 V C -0.886 175.378 176.094 0.284 0.000 1.027 75 V CA -0.784 61.666 62.300 0.251 0.000 0.855 75 V CB 1.999 33.929 31.823 0.179 0.000 0.995 75 V HN -0.049 nan 8.190 nan 0.000 0.424 76 D N 3.638 124.294 120.400 0.427 0.000 2.433 76 D HA 0.568 5.102 4.640 -0.177 0.000 0.236 76 D C -0.727 175.680 176.300 0.179 0.000 1.026 76 D CA -0.411 53.785 54.000 0.326 0.000 0.884 76 D CB 2.619 43.738 40.800 0.531 0.000 1.384 76 D HN 0.184 nan 8.370 nan 0.000 0.477 77 I N 1.694 122.283 120.570 0.032 0.000 2.336 77 I HA 0.307 4.370 4.170 -0.177 0.000 0.292 77 I C -0.334 175.708 176.117 -0.125 0.000 0.991 77 I CA -0.482 60.844 61.300 0.043 0.000 1.227 77 I CB 0.170 38.198 38.000 0.046 0.000 1.366 77 I HN 0.143 nan 8.210 nan 0.000 0.466 78 F N 4.070 123.955 119.950 -0.107 0.000 2.420 78 F HA 0.560 4.979 4.527 -0.179 0.000 0.342 78 F C 0.719 176.436 175.800 -0.139 0.000 1.113 78 F CA -0.743 57.107 58.000 -0.249 0.000 1.059 78 F CB 1.609 40.185 39.000 -0.705 0.000 1.128 78 F HN 0.506 nan 8.300 nan 0.000 0.475 79 A N 3.820 126.628 122.820 -0.021 0.000 2.391 79 A HA 0.403 4.617 4.320 -0.177 0.000 0.316 79 A C -0.120 177.385 177.584 -0.131 0.000 1.381 79 A CA -0.686 51.236 52.037 -0.191 0.000 0.998 79 A CB -0.274 18.627 19.000 -0.164 0.000 1.147 79 A HN 0.604 nan 8.150 nan 0.000 0.545 80 E N 1.582 121.690 120.200 -0.154 0.000 2.313 80 E HA 0.147 4.390 4.350 -0.177 0.000 0.276 80 E C -0.093 176.499 176.600 -0.013 0.000 1.031 80 E CA -0.304 56.072 56.400 -0.039 0.000 0.857 80 E CB 1.368 31.008 29.700 -0.101 0.000 1.040 80 E HN 0.625 nan 8.360 nan 0.000 0.408 81 R N 3.365 123.913 120.500 0.080 0.000 2.221 81 R HA 0.312 4.546 4.340 -0.177 0.000 0.327 81 R C -0.352 176.097 176.300 0.248 0.000 1.033 81 R CA -0.215 55.947 56.100 0.103 0.000 0.887 81 R CB 0.214 30.552 30.300 0.064 0.000 1.057 81 R HN 0.409 nan 8.270 nan 0.000 0.455 82 L N 1.624 122.985 121.223 0.230 0.000 2.335 82 L HA 0.589 4.822 4.340 -0.177 0.000 0.268 82 L C 0.007 177.045 176.870 0.279 0.000 1.016 82 L CA -1.028 53.986 54.840 0.290 0.000 0.805 82 L CB 1.797 43.919 42.059 0.105 0.000 1.311 82 L HN 0.561 nan 8.230 nan 0.000 0.456 83 S N -1.204 114.558 115.700 0.104 0.000 2.548 83 S HA 0.568 4.932 4.470 -0.177 0.000 0.276 83 S C 0.428 174.958 174.600 -0.117 0.000 1.129 83 S CA 0.005 58.152 58.200 -0.089 0.000 0.931 83 S CB 1.833 64.716 63.200 -0.528 0.000 1.068 83 S HN 0.704 nan 8.310 nan 0.000 0.480 84 A N 3.329 126.095 122.820 -0.089 0.000 1.917 84 A HA -0.023 4.191 4.320 -0.177 0.000 0.219 84 A C 0.896 178.413 177.584 -0.113 0.000 1.182 84 A CA 1.811 53.801 52.037 -0.079 0.000 0.633 84 A CB -1.011 17.955 19.000 -0.057 0.000 0.819 84 A HN 0.940 nan 8.150 nan 0.000 0.448 85 E N 0.092 120.191 120.200 -0.169 0.000 2.345 85 E HA 0.355 4.598 4.350 -0.177 0.000 0.259 85 E C -0.202 176.226 176.600 -0.286 0.000 1.117 85 E CA -0.287 55.990 56.400 -0.204 0.000 0.913 85 E CB 0.331 29.897 29.700 -0.224 0.000 1.057 85 E HN 0.358 nan 8.360 nan 0.000 0.432 86 K N -0.720 119.516 120.400 -0.275 0.000 3.451 86 K HA -0.112 4.102 4.320 -0.177 0.000 0.273 86 K C -2.338 174.218 176.600 -0.073 0.000 0.944 86 K CA 0.420 56.525 56.287 -0.304 0.000 0.734 86 K CB -2.040 30.082 32.500 -0.630 0.000 1.437 86 K HN 0.542 nan 8.250 nan 0.000 0.454 87 P HA 0.079 nan 4.420 nan 0.000 0.269 87 P C 1.087 178.480 177.300 0.155 0.000 1.215 87 P CA 1.406 64.521 63.100 0.025 0.000 0.780 87 P CB 0.941 32.636 31.700 -0.008 0.000 0.898 88 G N 0.137 108.940 108.800 0.005 0.000 2.176 88 G HA2 -0.222 3.632 3.960 -0.177 0.000 0.253 88 G HA3 -0.222 3.632 3.960 -0.177 0.000 0.253 88 G C -0.457 174.501 174.900 0.098 0.000 0.979 88 G CA -0.076 45.031 45.100 0.011 0.000 0.641 88 G HN 0.492 nan 8.290 nan 0.000 0.530 89 Y N -0.509 119.864 120.300 0.122 0.000 2.598 89 Y HA 0.730 5.174 4.550 -0.177 0.000 0.340 89 Y C 0.171 176.322 175.900 0.419 0.000 1.038 89 Y CA -1.191 57.049 58.100 0.234 0.000 1.100 89 Y CB 1.702 40.272 38.460 0.184 0.000 1.281 89 Y HN 0.475 nan 8.280 nan 0.000 0.488 90 Y N -0.328 120.259 120.300 0.478 0.000 2.519 90 Y HA 0.605 5.050 4.550 -0.176 0.000 0.336 90 Y C -1.897 174.057 175.900 0.089 0.000 1.089 90 Y CA -1.684 56.615 58.100 0.331 0.000 1.025 90 Y CB 0.707 39.242 38.460 0.126 0.000 1.318 90 Y HN 0.493 nan 8.280 nan 0.000 0.452 91 L N 5.250 126.290 121.223 -0.305 0.000 2.361 91 L HA 0.372 4.605 4.340 -0.177 0.000 0.278 91 L C -0.807 175.962 176.870 -0.169 0.000 1.113 91 L CA 0.503 54.895 54.840 -0.746 0.000 0.849 91 L CB -0.175 41.233 42.059 -1.086 0.000 1.155 91 L HN 0.893 nan 8.230 nan 0.000 0.452 92 H N 5.787 124.671 119.070 -0.310 0.000 2.934 92 H HA 0.223 4.673 4.556 -0.177 0.000 0.340 92 H C -0.423 174.820 175.328 -0.142 0.000 1.008 92 H CA -0.607 55.371 56.048 -0.116 0.000 1.317 92 H CB 0.914 30.657 29.762 -0.032 0.000 1.670 92 H HN 0.745 nan 8.280 nan 0.000 0.516 93 N N 3.433 121.867 118.700 -0.443 0.000 2.738 93 N HA -0.181 4.452 4.740 -0.177 0.000 0.249 93 N C 1.121 176.493 175.510 -0.231 0.000 1.047 93 N CA 1.621 54.452 53.050 -0.365 0.000 0.707 93 N CB -1.414 36.804 38.487 -0.448 0.000 0.937 93 N HN 1.093 nan 8.380 nan 0.000 0.545 94 G N -1.671 106.999 108.800 -0.216 0.000 2.234 94 G HA2 -0.363 3.490 3.960 -0.177 0.000 0.260 94 G HA3 -0.363 3.490 3.960 -0.177 0.000 0.260 94 G C 0.091 174.868 174.900 -0.204 0.000 0.987 94 G CA 1.053 46.043 45.100 -0.184 0.000 0.625 94 G HN 0.553 nan 8.290 nan 0.000 0.532 95 K N -1.052 119.209 120.400 -0.231 0.000 2.328 95 K HA 0.465 4.678 4.320 -0.177 0.000 0.246 95 K C -1.015 175.422 176.600 -0.272 0.000 0.955 95 K CA -1.033 55.150 56.287 -0.174 0.000 0.817 95 K CB 1.407 33.867 32.500 -0.066 0.000 1.208 95 K HN 0.099 nan 8.250 nan 0.000 0.432 96 W N 2.427 123.709 121.300 -0.030 0.000 2.507 96 W HA 0.196 4.749 4.660 -0.178 0.000 0.334 96 W C -0.204 176.342 176.519 0.045 0.000 1.165 96 W CA -0.546 56.794 57.345 -0.009 0.000 1.460 96 W CB 0.425 29.877 29.460 -0.014 0.000 1.404 96 W HN 0.069 nan 8.180 nan 0.000 0.435 97 V N 4.207 124.069 119.914 -0.087 0.000 2.546 97 V HA 0.146 4.160 4.120 -0.177 0.000 0.284 97 V C 0.549 176.449 176.094 -0.323 0.000 1.050 97 V CA -1.442 60.706 62.300 -0.254 0.000 0.981 97 V CB 1.102 32.572 31.823 -0.588 0.000 0.990 97 V HN 0.313 nan 8.190 nan 0.000 0.474 98 K N 4.619 124.836 120.400 -0.304 0.000 2.368 98 K HA 0.352 4.565 4.320 -0.177 0.000 0.282 98 K C -0.061 176.428 176.600 -0.185 0.000 1.035 98 K CA -0.329 55.550 56.287 -0.680 0.000 0.973 98 K CB 0.441 32.614 32.500 -0.546 0.000 0.957 98 K HN 0.631 nan 8.250 nan 0.000 0.474 99 M N 4.013 123.601 119.600 -0.020 0.000 2.226 99 M HA 0.143 4.516 4.480 -0.177 0.000 0.324 99 M C 0.098 176.470 176.300 0.119 0.000 1.112 99 M CA -0.255 55.189 55.300 0.240 0.000 1.176 99 M CB 0.520 33.342 32.600 0.369 0.000 1.430 99 M HN 0.409 nan 8.290 nan 0.000 0.462 100 L N 1.432 122.708 121.223 0.088 0.000 2.395 100 L HA 0.414 4.648 4.340 -0.177 0.000 0.269 100 L C 0.255 177.094 176.870 -0.053 0.000 1.133 100 L CA -0.199 54.638 54.840 -0.004 0.000 0.812 100 L CB 1.089 43.128 42.059 -0.033 0.000 1.125 100 L HN 0.875 nan 8.230 nan 0.000 0.452 101 S N 2.718 118.298 115.700 -0.200 0.000 2.570 101 S HA 0.824 5.188 4.470 -0.177 0.000 0.270 101 S C -1.038 173.329 174.600 -0.387 0.000 1.149 101 S CA -1.070 56.852 58.200 -0.463 0.000 0.837 101 S CB 2.577 65.218 63.200 -0.931 0.000 1.124 101 S HN 0.786 nan 8.310 nan 0.000 0.465 102 R N 0.512 120.742 120.500 -0.450 0.000 2.707 102 R HA 0.641 4.875 4.340 -0.177 0.000 0.272 102 R C -1.584 174.478 176.300 -0.397 0.000 1.011 102 R CA -0.861 55.035 56.100 -0.340 0.000 0.893 102 R CB 1.120 31.268 30.300 -0.253 0.000 1.233 102 R HN 0.531 nan 8.270 nan 0.000 0.464 103 E N 1.845 121.856 120.200 -0.314 0.000 2.249 103 E HA 0.260 4.504 4.350 -0.177 0.000 0.280 103 E C -0.647 175.748 176.600 -0.342 0.000 1.016 103 E CA -0.464 55.746 56.400 -0.316 0.000 0.830 103 E CB 1.490 31.068 29.700 -0.204 0.000 1.081 103 E HN 0.416 nan 8.360 nan 0.000 0.395 104 E N 1.142 121.052 120.200 -0.483 0.000 2.272 104 E HA 0.383 4.627 4.350 -0.177 0.000 0.269 104 E C -0.960 175.516 176.600 -0.207 0.000 0.877 104 E CA -0.648 55.499 56.400 -0.421 0.000 0.755 104 E CB 2.237 31.520 29.700 -0.696 0.000 1.192 104 E HN 0.190 nan 8.360 nan 0.000 0.422 105 T N 3.000 117.523 114.554 -0.050 0.000 2.815 105 T HA 0.381 4.624 4.350 -0.177 0.000 0.289 105 T C 0.248 175.000 174.700 0.087 0.000 1.000 105 T CA -0.602 61.527 62.100 0.049 0.000 0.958 105 T CB 0.399 69.274 68.868 0.011 0.000 0.944 105 T HN 0.198 nan 8.240 nan 0.000 0.442 106 I N 4.210 124.872 120.570 0.154 0.000 2.329 106 I HA 0.150 4.213 4.170 -0.177 0.000 0.295 106 I C 1.086 177.236 176.117 0.055 0.000 1.109 106 I CA -0.199 61.166 61.300 0.107 0.000 1.297 106 I CB -0.378 37.686 38.000 0.106 0.000 1.433 106 I HN 0.519 nan 8.210 nan 0.000 0.509 107 T N 6.159 120.732 114.554 0.032 0.000 2.919 107 T HA 0.383 4.627 4.350 -0.177 0.000 0.302 107 T C 0.295 175.002 174.700 0.012 0.000 1.031 107 T CA -0.164 61.947 62.100 0.018 0.000 1.127 107 T CB 1.334 70.206 68.868 0.008 0.000 0.952 107 T HN 0.315 nan 8.240 nan 0.000 0.540 108 V N 3.622 123.542 119.914 0.009 0.000 2.525 108 V HA 0.358 4.371 4.120 -0.177 0.000 0.299 108 V C 0.005 176.101 176.094 0.003 0.000 1.034 108 V CA -1.223 61.080 62.300 0.005 0.000 0.863 108 V CB 1.782 33.609 31.823 0.006 0.000 0.999 108 V HN 0.690 nan 8.190 nan 0.000 0.423 109 K N 3.966 124.367 120.400 0.001 0.000 2.447 109 K HA 0.112 4.326 4.320 -0.177 0.000 0.281 109 K C 0.733 177.335 176.600 0.003 0.000 1.031 109 K CA 1.009 57.297 56.287 0.001 0.000 1.019 109 K CB -0.692 31.808 32.500 0.000 0.000 0.918 109 K HN 0.736 nan 8.250 nan 0.000 0.476 110 N N 1.542 120.244 118.700 0.003 0.000 2.708 110 N HA -0.240 4.394 4.740 -0.177 0.000 0.249 110 N C -0.251 175.262 175.510 0.004 0.000 1.097 110 N CA 0.610 53.662 53.050 0.004 0.000 0.710 110 N CB -0.754 37.736 38.487 0.004 0.000 1.032 110 N HN 0.742 nan 8.380 nan 0.000 0.551 111 G N -0.979 107.824 108.800 0.005 0.000 2.721 111 G HA2 0.435 4.289 3.960 -0.177 0.000 0.296 111 G HA3 0.435 4.289 3.960 -0.177 0.000 0.296 111 G C -1.556 173.349 174.900 0.008 0.000 1.383 111 G CA -0.565 44.539 45.100 0.006 0.000 0.788 111 G HN -0.019 nan 8.290 nan 0.000 0.500 112 Q N -0.030 119.775 119.800 0.009 0.000 2.288 112 Q HA 0.513 4.746 4.340 -0.177 0.000 0.254 112 Q C 0.369 176.379 176.000 0.016 0.000 0.932 112 Q CA -0.276 55.534 55.803 0.012 0.000 0.902 112 Q CB 1.747 30.492 28.738 0.013 0.000 1.203 112 Q HN 0.717 nan 8.270 nan 0.000 0.415 113 A N 3.471 126.303 122.820 0.020 0.000 2.407 113 A HA 0.208 4.421 4.320 -0.177 0.000 0.248 113 A C -0.246 177.362 177.584 0.041 0.000 1.082 113 A CA -0.026 52.028 52.037 0.028 0.000 0.785 113 A CB 0.418 19.433 19.000 0.025 0.000 1.020 113 A HN 0.719 nan 8.150 nan 0.000 0.489 114 E N 0.526 120.763 120.200 0.061 0.000 2.224 114 E HA 0.447 4.691 4.350 -0.177 0.000 0.265 114 E C -0.711 175.990 176.600 0.169 0.000 0.878 114 E CA -0.537 55.917 56.400 0.090 0.000 0.759 114 E CB 1.959 31.694 29.700 0.058 0.000 1.164 114 E HN 0.742 nan 8.360 nan 0.000 0.414 115 T N 0.524 115.176 114.554 0.164 0.000 2.823 115 T HA 0.715 4.959 4.350 -0.177 0.000 0.279 115 T C -0.537 174.328 174.700 0.275 0.000 0.998 115 T CA -0.662 61.544 62.100 0.177 0.000 0.994 115 T CB 0.400 69.301 68.868 0.055 0.000 0.960 115 T HN 0.376 nan 8.240 nan 0.000 0.448 116 F N -0.601 119.345 119.950 -0.007 0.000 2.726 116 F HA 0.848 5.268 4.527 -0.179 0.000 0.324 116 F C -0.967 174.812 175.800 -0.036 0.000 1.140 116 F CA -1.305 56.699 58.000 0.006 0.000 0.964 116 F CB 0.864 39.881 39.000 0.029 0.000 1.399 116 F HN 0.537 nan 8.300 nan 0.000 0.491 117 T N 1.625 116.134 114.554 -0.074 0.000 2.829 117 T HA 0.671 4.915 4.350 -0.177 0.000 0.280 117 T C -0.898 173.614 174.700 -0.313 0.000 0.999 117 T CA -0.594 61.292 62.100 -0.356 0.000 0.983 117 T CB 1.767 70.412 68.868 -0.372 0.000 0.968 117 T HN 0.584 nan 8.240 nan 0.000 0.446 118 V N 2.682 122.302 119.914 -0.489 0.000 2.547 118 V HA 0.568 4.581 4.120 -0.177 0.000 0.299 118 V C -1.015 174.835 176.094 -0.407 0.000 1.040 118 V CA -0.915 61.242 62.300 -0.239 0.000 0.913 118 V CB 1.320 33.046 31.823 -0.161 0.000 0.992 118 V HN 0.853 nan 8.190 nan 0.000 0.449 119 W N 3.127 124.425 121.300 -0.004 0.000 2.689 119 W HA 0.830 5.383 4.660 -0.179 0.000 0.340 119 W C 0.037 176.530 176.519 -0.043 0.000 1.060 119 W CA -0.646 56.685 57.345 -0.023 0.000 1.218 119 W CB 1.494 30.951 29.460 -0.006 0.000 1.410 119 W HN 0.396 nan 8.180 nan 0.000 0.528 120 R N 0.967 121.564 120.500 0.162 0.000 2.698 120 R HA 0.636 4.869 4.340 -0.177 0.000 0.275 120 R C -0.432 175.844 176.300 -0.040 0.000 1.001 120 R CA -0.359 55.756 56.100 0.026 0.000 0.896 120 R CB 1.932 32.219 30.300 -0.023 0.000 1.218 120 R HN 0.638 nan 8.270 nan 0.000 0.462 121 T N -1.319 113.123 114.554 -0.186 0.000 2.841 121 T HA 0.169 4.413 4.350 -0.177 0.000 0.276 121 T C 0.852 175.357 174.700 -0.325 0.000 1.003 121 T CA -0.490 61.383 62.100 -0.378 0.000 0.995 121 T CB 1.165 69.493 68.868 -0.900 0.000 1.260 121 T HN 0.280 nan 8.240 nan 0.000 0.581 122 V N 0.462 120.127 119.914 -0.415 0.000 3.026 122 V HA -0.094 3.919 4.120 -0.177 0.000 0.265 122 V C 1.780 177.497 176.094 -0.628 0.000 1.121 122 V CA 1.865 63.872 62.300 -0.488 0.000 1.142 122 V CB -1.443 30.015 31.823 -0.609 0.000 0.730 122 V HN 0.946 nan 8.190 nan 0.000 0.503 123 H N -0.536 118.236 119.070 -0.496 0.000 2.582 123 H HA 0.531 4.980 4.556 -0.178 0.000 0.269 123 H C 0.921 176.008 175.328 -0.401 0.000 0.962 123 H CA 0.462 56.141 56.048 -0.615 0.000 1.230 123 H CB 0.660 29.967 29.762 -0.759 0.000 1.445 123 H HN 0.610 nan 8.280 nan 0.000 0.528 124 G N -0.361 108.328 108.800 -0.186 0.000 2.369 124 G HA2 -0.119 3.734 3.960 -0.177 0.000 0.293 124 G HA3 -0.119 3.734 3.960 -0.177 0.000 0.293 124 G C -1.591 173.263 174.900 -0.076 0.000 1.301 124 G CA -1.107 43.915 45.100 -0.130 0.000 0.913 124 G HN 0.067 nan 8.290 nan 0.000 0.540 125 N N 0.220 118.900 118.700 -0.035 0.000 2.508 125 N HA 0.275 4.908 4.740 -0.177 0.000 0.264 125 N C 0.489 176.031 175.510 0.053 0.000 1.216 125 N CA -0.159 52.901 53.050 0.018 0.000 0.943 125 N CB 0.784 39.294 38.487 0.038 0.000 1.113 125 N HN 0.381 nan 8.380 nan 0.000 0.447 126 I N 2.731 123.359 120.570 0.096 0.000 2.496 126 I HA 0.029 4.093 4.170 -0.177 0.000 0.285 126 I C 1.608 177.808 176.117 0.139 0.000 1.080 126 I CA 0.030 61.397 61.300 0.111 0.000 1.404 126 I CB 0.380 38.461 38.000 0.135 0.000 1.403 126 I HN 0.397 nan 8.210 nan 0.000 0.539 127 L N 5.029 126.337 121.223 0.142 0.000 2.185 127 L HA 0.013 4.246 4.340 -0.177 0.000 0.202 127 L C 0.780 177.740 176.870 0.151 0.000 1.234 127 L CA 0.293 55.221 54.840 0.147 0.000 1.175 127 L CB -0.301 41.849 42.059 0.151 0.000 1.136 127 L HN 0.644 nan 8.230 nan 0.000 0.643 128 Q N -0.936 118.969 119.800 0.176 0.000 2.241 128 Q HA 0.479 4.712 4.340 -0.177 0.000 0.262 128 Q C -0.970 175.127 176.000 0.160 0.000 1.014 128 Q CA -0.674 55.226 55.803 0.160 0.000 0.885 128 Q CB 1.698 30.531 28.738 0.158 0.000 1.311 128 Q HN 0.113 nan 8.270 nan 0.000 0.461 129 T N 0.153 114.768 114.554 0.102 0.000 2.841 129 T HA 0.550 4.793 4.350 -0.177 0.000 0.276 129 T C -1.115 173.623 174.700 0.064 0.000 1.003 129 T CA -0.387 61.740 62.100 0.046 0.000 0.995 129 T CB 0.900 69.761 68.868 -0.011 0.000 1.260 129 T HN 0.836 nan 8.240 nan 0.000 0.581 130 D N -0.017 120.398 120.400 0.026 0.000 3.198 130 D HA 0.030 4.563 4.640 -0.177 0.000 0.237 130 D C -0.111 176.198 176.300 0.014 0.000 1.468 130 D CA -0.284 53.739 54.000 0.039 0.000 0.948 130 D CB -0.107 40.739 40.800 0.076 0.000 1.479 130 D HN 0.352 nan 8.370 nan 0.000 0.611 131 Q N 0.669 120.473 119.800 0.006 0.000 2.476 131 Q HA 0.023 4.256 4.340 -0.177 0.000 0.215 131 Q C 1.506 177.511 176.000 0.008 0.000 0.966 131 Q CA 1.089 56.892 55.803 -0.000 0.000 0.976 131 Q CB 0.159 28.892 28.738 -0.008 0.000 0.988 131 Q HN 0.685 nan 8.270 nan 0.000 0.526 132 T N -3.099 111.465 114.554 0.017 0.000 2.739 132 T HA -0.108 4.135 4.350 -0.177 0.000 0.249 132 T C 2.006 176.719 174.700 0.020 0.000 1.050 132 T CA 1.347 63.458 62.100 0.020 0.000 1.165 132 T CB -0.570 68.314 68.868 0.027 0.000 0.872 132 T HN 0.295 nan 8.240 nan 0.000 0.411 133 T N -1.104 113.464 114.554 0.023 0.000 3.129 133 T HA 0.148 4.391 4.350 -0.177 0.000 0.251 133 T C 0.245 174.956 174.700 0.020 0.000 1.117 133 T CA -0.172 61.942 62.100 0.023 0.000 1.034 133 T CB -0.516 68.367 68.868 0.024 0.000 0.968 133 T HN 0.372 nan 8.240 nan 0.000 0.526 134 Q N 1.082 120.889 119.800 0.013 0.000 2.453 134 Q HA -0.111 4.122 4.340 -0.177 0.000 0.350 134 Q C -0.785 175.210 176.000 -0.008 0.000 1.447 134 Q CA 0.875 56.684 55.803 0.010 0.000 0.968 134 Q CB -2.429 26.331 28.738 0.036 0.000 1.175 134 Q HN 0.684 nan 8.270 nan 0.000 0.354 135 T N -0.116 114.404 114.554 -0.055 0.000 2.886 135 T HA 0.826 5.069 4.350 -0.177 0.000 0.292 135 T C -0.554 174.018 174.700 -0.213 0.000 1.012 135 T CA -0.006 61.999 62.100 -0.158 0.000 0.982 135 T CB 1.949 70.676 68.868 -0.235 0.000 1.018 135 T HN 0.450 nan 8.240 nan 0.000 0.451 136 A N 2.417 125.080 122.820 -0.262 0.000 2.386 136 A HA 0.809 5.023 4.320 -0.177 0.000 0.311 136 A C -1.698 175.692 177.584 -0.323 0.000 1.068 136 A CA -0.721 51.191 52.037 -0.208 0.000 0.743 136 A CB 0.920 19.848 19.000 -0.120 0.000 1.258 136 A HN 0.791 nan 8.150 nan 0.000 0.429 137 Y N 0.765 121.068 120.300 0.005 0.000 2.330 137 Y HA 0.540 4.984 4.550 -0.176 0.000 0.336 137 Y C 0.695 176.601 175.900 0.010 0.000 1.036 137 Y CA -0.004 58.101 58.100 0.010 0.000 1.125 137 Y CB 1.842 40.315 38.460 0.020 0.000 1.194 137 Y HN 0.807 nan 8.280 nan 0.000 0.469 138 A N 4.193 127.094 122.820 0.135 0.000 2.303 138 A HA 0.503 4.717 4.320 -0.177 0.000 0.320 138 A C -0.578 177.074 177.584 0.115 0.000 1.192 138 A CA -1.026 51.057 52.037 0.077 0.000 0.821 138 A CB 0.586 19.583 19.000 -0.006 0.000 1.188 138 A HN 0.739 nan 8.150 nan 0.000 0.492 139 K N 2.113 122.560 120.400 0.078 0.000 2.285 139 K HA 0.345 4.559 4.320 -0.177 0.000 0.286 139 K C -0.344 176.262 176.600 0.010 0.000 1.072 139 K CA 0.049 56.379 56.287 0.072 0.000 0.913 139 K CB 0.560 33.097 32.500 0.061 0.000 1.067 139 K HN 0.532 nan 8.250 nan 0.000 0.479 140 S N 4.658 120.390 115.700 0.053 0.000 2.448 140 S HA 0.366 4.729 4.470 -0.177 0.000 0.320 140 S C -0.772 173.864 174.600 0.060 0.000 1.071 140 S CA -0.909 57.249 58.200 -0.070 0.000 1.113 140 S CB 0.313 63.373 63.200 -0.234 0.000 0.972 140 S HN 0.620 nan 8.310 nan 0.000 0.465 141 R N 2.983 123.393 120.500 -0.150 0.000 2.312 141 R HA 0.529 4.762 4.340 -0.177 0.000 0.311 141 R C 1.240 177.483 176.300 -0.095 0.000 1.004 141 R CA -0.120 55.769 56.100 -0.352 0.000 0.902 141 R CB 0.877 30.364 30.300 -1.354 0.000 1.073 141 R HN 0.671 nan 8.270 nan 0.000 0.457 142 A N 3.968 126.827 122.820 0.065 0.000 2.067 142 A HA -0.097 4.117 4.320 -0.177 0.000 0.219 142 A C 0.966 178.570 177.584 0.033 0.000 1.158 142 A CA 0.684 52.775 52.037 0.090 0.000 0.661 142 A CB -0.395 18.515 19.000 -0.149 0.000 0.801 142 A HN 0.955 nan 8.150 nan 0.000 0.452 143 W N -0.192 121.115 121.300 0.012 0.000 3.345 143 W HA 0.263 4.828 4.660 -0.159 0.000 0.282 143 W C -0.477 176.044 176.519 0.003 0.000 1.302 143 W CA -0.497 56.826 57.345 -0.037 0.000 1.724 143 W CB -1.257 28.156 29.460 -0.077 0.000 1.104 143 W HN 0.328 nan 8.180 nan 0.000 0.694 144 D N 1.203 121.508 120.400 -0.158 0.000 2.493 144 D HA 0.264 4.798 4.640 -0.177 0.000 0.240 144 D C 1.607 177.915 176.300 0.013 0.000 1.142 144 D CA 2.665 56.581 54.000 -0.140 0.000 0.872 144 D CB 0.493 41.170 40.800 -0.205 0.000 1.173 144 D HN 0.291 nan 8.370 nan 0.000 0.467 145 G N 3.703 112.534 108.800 0.053 0.000 2.179 145 G HA2 -0.272 3.582 3.960 -0.177 0.000 0.260 145 G HA3 -0.272 3.582 3.960 -0.177 0.000 0.260 145 G C 0.813 175.752 174.900 0.064 0.000 0.977 145 G CA 0.273 45.400 45.100 0.045 0.000 0.641 145 G HN 0.544 nan 8.290 nan 0.000 0.533 146 K N -0.221 120.250 120.400 0.118 0.000 2.469 146 K HA 0.279 4.492 4.320 -0.177 0.000 0.204 146 K C 1.506 178.159 176.600 0.088 0.000 1.047 146 K CA 0.366 56.703 56.287 0.084 0.000 1.072 146 K CB 0.704 33.248 32.500 0.074 0.000 0.863 146 K HN 0.365 nan 8.250 nan 0.000 0.530 147 E N 1.416 121.698 120.200 0.137 0.000 2.049 147 E HA -0.129 4.115 4.350 -0.177 0.000 0.198 147 E C 1.769 178.376 176.600 0.013 0.000 1.007 147 E CA 1.292 57.740 56.400 0.080 0.000 0.809 147 E CB -0.235 29.532 29.700 0.113 0.000 0.749 147 E HN 0.156 nan 8.360 nan 0.000 0.450 148 L N 0.077 121.311 121.223 0.018 0.000 2.141 148 L HA -0.097 4.136 4.340 -0.177 0.000 0.209 148 L C 2.403 179.274 176.870 0.001 0.000 1.094 148 L CA 0.857 55.697 54.840 0.000 0.000 0.763 148 L CB -0.524 41.537 42.059 0.004 0.000 0.908 148 L HN 0.161 nan 8.230 nan 0.000 0.437 149 A N -0.275 122.544 122.820 -0.002 0.000 1.933 149 A HA -0.173 4.041 4.320 -0.177 0.000 0.218 149 A C 2.511 180.076 177.584 -0.032 0.000 1.175 149 A CA 1.998 54.026 52.037 -0.016 0.000 0.628 149 A CB -0.506 18.471 19.000 -0.038 0.000 0.814 149 A HN 0.380 nan 8.150 nan 0.000 0.444 150 S N -0.419 115.255 115.700 -0.042 0.000 2.383 150 S HA -0.099 4.264 4.470 -0.177 0.000 0.227 150 S C 1.856 176.509 174.600 0.088 0.000 1.026 150 S CA 1.231 59.402 58.200 -0.048 0.000 0.981 150 S CB -0.432 62.726 63.200 -0.070 0.000 0.818 150 S HN 0.569 nan 8.310 nan 0.000 0.472 151 L N 1.086 122.339 121.223 0.050 0.000 2.056 151 L HA -0.013 4.221 4.340 -0.177 0.000 0.207 151 L C 1.924 178.825 176.870 0.052 0.000 1.078 151 L CA 1.278 56.143 54.840 0.041 0.000 0.749 151 L CB -0.190 41.839 42.059 -0.050 0.000 0.901 151 L HN 0.284 nan 8.230 nan 0.000 0.433 152 L N -0.417 120.821 121.223 0.024 0.000 2.156 152 L HA -0.085 4.148 4.340 -0.177 0.000 0.208 152 L C 2.798 179.702 176.870 0.057 0.000 1.095 152 L CA 0.838 55.674 54.840 -0.006 0.000 0.770 152 L CB -0.702 41.405 42.059 0.080 0.000 0.914 152 L HN 0.300 nan 8.230 nan 0.000 0.439 153 A N -0.693 122.177 122.820 0.083 0.000 1.933 153 A HA -0.232 3.982 4.320 -0.177 0.000 0.218 153 A C 2.098 179.791 177.584 0.181 0.000 1.175 153 A CA 1.048 53.126 52.037 0.068 0.000 0.628 153 A CB -0.796 18.125 19.000 -0.132 0.000 0.814 153 A HN 0.557 nan 8.150 nan 0.000 0.444 154 W N 1.088 122.445 121.300 0.095 0.000 2.425 154 W HA -0.064 4.476 4.660 -0.200 0.000 0.277 154 W C 1.910 178.333 176.519 -0.159 0.000 1.231 154 W CA 1.799 59.162 57.345 0.030 0.000 1.248 154 W CB -0.688 28.781 29.460 0.015 0.000 1.117 154 W HN 0.400 nan 8.180 nan 0.000 0.568 155 T N -1.580 113.014 114.554 0.067 0.000 2.814 155 T HA -0.119 4.124 4.350 -0.177 0.000 0.254 155 T C 1.532 176.222 174.700 -0.018 0.000 1.037 155 T CA 1.154 63.204 62.100 -0.083 0.000 1.143 155 T CB -0.557 68.170 68.868 -0.236 0.000 0.866 155 T HN 0.020 nan 8.240 nan 0.000 0.431 156 H N 2.107 121.243 119.070 0.110 0.000 2.421 156 H HA -0.081 4.369 4.556 -0.177 0.000 0.298 156 H C 2.537 177.862 175.328 -0.006 0.000 1.087 156 H CA 1.696 57.791 56.048 0.079 0.000 1.330 156 H CB -0.370 29.400 29.762 0.013 0.000 1.388 156 H HN 0.558 nan 8.280 nan 0.000 0.526 157 Q N 0.508 120.323 119.800 0.024 0.000 2.297 157 Q HA -0.130 4.103 4.340 -0.177 0.000 0.208 157 Q C 1.958 177.830 176.000 -0.212 0.000 0.981 157 Q CA 1.486 57.231 55.803 -0.095 0.000 0.876 157 Q CB -0.527 28.032 28.738 -0.298 0.000 0.921 157 Q HN 0.370 nan 8.270 nan 0.000 0.446 158 M N 0.091 119.488 119.600 -0.338 0.000 2.460 158 M HA -0.040 4.333 4.480 -0.177 0.000 0.263 158 M C 1.291 177.617 176.300 0.042 0.000 1.071 158 M CA 1.307 56.315 55.300 -0.488 0.000 1.096 158 M CB -0.054 32.459 32.600 -0.145 0.000 1.408 158 M HN 0.212 nan 8.290 nan 0.000 0.463 159 K N 0.313 120.761 120.400 0.080 0.000 2.393 159 K HA 0.256 4.470 4.320 -0.177 0.000 0.193 159 K C 0.628 177.300 176.600 0.120 0.000 1.026 159 K CA -0.201 56.126 56.287 0.066 0.000 1.064 159 K CB 0.216 32.660 32.500 -0.093 0.000 0.833 159 K HN 0.187 nan 8.250 nan 0.000 0.521 160 A N 1.660 124.587 122.820 0.180 0.000 2.466 160 A HA 0.042 4.256 4.320 -0.177 0.000 0.238 160 A C 0.678 178.424 177.584 0.270 0.000 1.074 160 A CA 0.366 52.550 52.037 0.244 0.000 0.774 160 A CB 0.331 19.573 19.000 0.402 0.000 1.015 160 A HN 0.031 nan 8.150 nan 0.000 0.498 161 K N 0.324 120.864 120.400 0.234 0.000 2.477 161 K HA 0.142 4.356 4.320 -0.177 0.000 0.208 161 K C -0.526 176.217 176.600 0.239 0.000 1.117 161 K CA 0.390 56.802 56.287 0.208 0.000 1.039 161 K CB 0.079 32.664 32.500 0.142 0.000 0.937 161 K HN 0.952 nan 8.250 nan 0.000 0.570 162 N N -2.730 116.158 118.700 0.313 0.000 3.308 162 N HA 0.039 4.672 4.740 -0.177 0.000 0.276 162 N C 0.246 175.958 175.510 0.337 0.000 1.533 162 N CA -0.892 52.372 53.050 0.357 0.000 0.878 162 N CB -0.065 38.552 38.487 0.216 0.000 1.566 162 N HN -0.050 nan 8.380 nan 0.000 0.546 163 W N 0.100 121.319 121.300 -0.135 0.000 2.338 163 W HA -0.210 4.342 4.660 -0.181 0.000 0.304 163 W C 0.902 177.340 176.519 -0.135 0.000 1.212 163 W CA 2.058 59.124 57.345 -0.465 0.000 1.264 163 W CB 0.058 28.976 29.460 -0.903 0.000 1.142 163 W HN 0.623 nan 8.180 nan 0.000 0.512 164 Q N 0.573 120.324 119.800 -0.082 0.000 2.020 164 Q HA -0.211 4.022 4.340 -0.177 0.000 0.202 164 Q C 2.056 177.979 176.000 -0.129 0.000 0.982 164 Q CA 2.477 58.184 55.803 -0.159 0.000 0.838 164 Q CB -0.812 27.898 28.738 -0.046 0.000 0.899 164 Q HN 0.410 nan 8.270 nan 0.000 0.423 165 E N -1.059 119.136 120.200 -0.007 0.000 2.110 165 E HA -0.206 4.038 4.350 -0.177 0.000 0.193 165 E C 1.619 178.241 176.600 0.037 0.000 0.988 165 E CA 0.911 57.318 56.400 0.012 0.000 0.804 165 E CB -0.275 29.471 29.700 0.077 0.000 0.745 165 E HN 0.418 nan 8.360 nan 0.000 0.458 166 W N 1.901 123.144 121.300 -0.095 0.000 2.407 166 W HA -0.171 4.378 4.660 -0.185 0.000 0.305 166 W C 2.584 178.985 176.519 -0.197 0.000 1.196 166 W CA 2.468 59.784 57.345 -0.048 0.000 1.311 166 W CB -0.404 29.135 29.460 0.132 0.000 1.135 166 W HN 0.032 nan 8.180 nan 0.000 0.514 167 T N -1.461 112.886 114.554 -0.344 0.000 2.881 167 T HA -0.249 3.995 4.350 -0.177 0.000 0.270 167 T C 1.622 175.933 174.700 -0.648 0.000 1.068 167 T CA 1.622 63.357 62.100 -0.608 0.000 1.131 167 T CB -0.605 67.847 68.868 -0.693 0.000 0.871 167 T HN 0.358 nan 8.240 nan 0.000 0.479 168 Q N 0.191 119.715 119.800 -0.460 0.000 2.135 168 Q HA -0.135 4.098 4.340 -0.177 0.000 0.204 168 Q C 2.637 178.358 176.000 -0.465 0.000 0.981 168 Q CA 1.393 56.939 55.803 -0.429 0.000 0.856 168 Q CB -0.088 28.493 28.738 -0.262 0.000 0.902 168 Q HN 0.541 nan 8.270 nan 0.000 0.425 169 Q N -0.702 118.852 119.800 -0.410 0.000 2.163 169 Q HA 0.028 4.261 4.340 -0.177 0.000 0.198 169 Q C 1.979 177.609 176.000 -0.617 0.000 0.954 169 Q CA 1.087 56.672 55.803 -0.362 0.000 0.851 169 Q CB -0.238 28.404 28.738 -0.161 0.000 0.928 169 Q HN 0.336 nan 8.270 nan 0.000 0.459 170 A N 1.277 123.596 122.820 -0.835 0.000 1.978 170 A HA -0.097 4.117 4.320 -0.177 0.000 0.220 170 A C 2.252 179.202 177.584 -1.055 0.000 1.170 170 A CA 1.774 53.069 52.037 -1.236 0.000 0.636 170 A CB -0.555 17.827 19.000 -1.030 0.000 0.810 170 A HN 0.332 nan 8.150 nan 0.000 0.448 171 A N -0.518 121.595 122.820 -1.178 0.000 2.067 171 A HA -0.085 4.129 4.320 -0.177 0.000 0.219 171 A C 1.973 179.167 177.584 -0.649 0.000 1.158 171 A CA 1.573 52.862 52.037 -1.247 0.000 0.661 171 A CB -0.270 17.839 19.000 -1.485 0.000 0.801 171 A HN 0.567 nan 8.150 nan 0.000 0.452 172 K N -0.762 119.292 120.400 -0.577 0.000 2.361 172 K HA 0.072 4.285 4.320 -0.177 0.000 0.194 172 K C 0.629 176.991 176.600 -0.396 0.000 1.032 172 K CA -0.138 55.916 56.287 -0.388 0.000 1.048 172 K CB 0.268 32.594 32.500 -0.289 0.000 0.842 172 K HN 0.279 nan 8.250 nan 0.000 0.526 173 Q N 1.024 120.458 119.800 -0.609 0.000 2.307 173 Q HA 0.142 4.376 4.340 -0.177 0.000 0.261 173 Q C 0.195 175.885 176.000 -0.516 0.000 1.051 173 Q CA 0.026 55.434 55.803 -0.658 0.000 0.911 173 Q CB 1.420 29.406 28.738 -1.253 0.000 1.227 173 Q HN 0.244 nan 8.270 nan 0.000 0.418 174 A N 5.517 128.138 122.820 -0.333 0.000 2.095 174 A HA 0.177 4.391 4.320 -0.177 0.000 0.212 174 A C 0.861 178.295 177.584 -0.250 0.000 1.162 174 A CA -0.003 51.895 52.037 -0.232 0.000 0.753 174 A CB 0.203 19.165 19.000 -0.063 0.000 0.840 174 A HN 0.682 nan 8.150 nan 0.000 0.468 175 L N -0.307 120.716 121.223 -0.334 0.000 2.476 175 L HA 0.137 4.371 4.340 -0.177 0.000 0.264 175 L C 0.956 177.626 176.870 -0.334 0.000 1.224 175 L CA -0.070 54.514 54.840 -0.427 0.000 0.821 175 L CB 0.254 42.071 42.059 -0.403 0.000 1.101 175 L HN 0.110 nan 8.230 nan 0.000 0.488 176 T N 3.546 117.959 114.554 -0.235 0.000 2.992 176 T HA 0.428 4.672 4.350 -0.177 0.000 0.299 176 T C -0.406 174.230 174.700 -0.106 0.000 1.027 176 T CA -0.454 61.568 62.100 -0.130 0.000 1.001 176 T CB -0.812 68.117 68.868 0.101 0.000 1.005 176 T HN 0.224 nan 8.240 nan 0.000 0.599 177 I N 4.173 124.626 120.570 -0.196 0.000 2.619 177 I HA 0.402 4.465 4.170 -0.177 0.000 0.292 177 I C -0.210 175.874 176.117 -0.054 0.000 1.100 177 I CA -1.195 60.095 61.300 -0.016 0.000 1.043 177 I CB 2.018 40.059 38.000 0.068 0.000 1.239 177 I HN 0.454 nan 8.210 nan 0.000 0.420 178 N N 4.311 123.148 118.700 0.228 0.000 2.458 178 N HA 0.189 4.822 4.740 -0.177 0.000 0.270 178 N C -1.043 174.667 175.510 0.334 0.000 1.102 178 N CA -0.091 53.100 53.050 0.235 0.000 0.967 178 N CB 1.170 39.992 38.487 0.558 0.000 1.078 178 N HN 0.383 nan 8.380 nan 0.000 0.471 179 W N 2.368 123.551 121.300 -0.194 0.000 2.551 179 W HA 0.391 4.933 4.660 -0.198 0.000 0.330 179 W C -0.486 176.129 176.519 0.160 0.000 1.063 179 W CA -0.525 56.876 57.345 0.095 0.000 1.222 179 W CB 0.378 29.821 29.460 -0.028 0.000 1.349 179 W HN 0.354 nan 8.180 nan 0.000 0.536 180 Y N 2.283 123.119 120.300 0.894 0.000 2.462 180 Y HA 0.422 4.856 4.550 -0.194 0.000 0.346 180 Y C -0.776 175.359 175.900 0.392 0.000 0.976 180 Y CA -1.494 57.012 58.100 0.676 0.000 1.044 180 Y CB 1.787 40.533 38.460 0.477 0.000 1.230 180 Y HN 0.315 nan 8.280 nan 0.000 0.455 181 Y N 1.468 121.854 120.300 0.143 0.000 2.462 181 Y HA 0.879 5.321 4.550 -0.180 0.000 0.346 181 Y C -1.270 174.646 175.900 0.025 0.000 0.976 181 Y CA -1.142 56.804 58.100 -0.257 0.000 1.044 181 Y CB 1.593 39.648 38.460 -0.673 0.000 1.230 181 Y HN 0.778 nan 8.280 nan 0.000 0.455 182 A N 4.127 126.647 122.820 -0.500 0.000 2.594 182 A HA 0.693 4.907 4.320 -0.177 0.000 0.295 182 A C -1.915 175.230 177.584 -0.731 0.000 1.071 182 A CA -0.372 51.480 52.037 -0.308 0.000 0.685 182 A CB 1.528 20.576 19.000 0.079 0.000 1.285 182 A HN 0.829 nan 8.150 nan 0.000 0.405 183 D N -0.749 119.219 120.400 -0.721 0.000 2.610 183 D HA 0.376 4.909 4.640 -0.177 0.000 0.271 183 D C 0.424 175.924 176.300 -1.334 0.000 1.174 183 D CA -0.053 53.220 54.000 -1.213 0.000 0.949 183 D CB 1.045 41.520 40.800 -0.542 0.000 1.430 183 D HN 0.708 nan 8.370 nan 0.000 0.467 184 V N 0.397 119.559 119.914 -1.253 0.000 2.720 184 V HA -0.155 3.859 4.120 -0.177 0.000 0.256 184 V C 0.736 176.718 176.094 -0.188 0.000 1.082 184 V CA 1.689 63.666 62.300 -0.538 0.000 1.101 184 V CB -0.786 30.924 31.823 -0.190 0.000 0.693 184 V HN 0.499 nan 8.190 nan 0.000 0.479 185 N N 0.191 118.787 118.700 -0.174 0.000 2.398 185 N HA 0.136 4.770 4.740 -0.177 0.000 0.188 185 N C 1.415 176.899 175.510 -0.044 0.000 1.122 185 N CA 1.004 54.019 53.050 -0.059 0.000 0.866 185 N CB 0.783 39.260 38.487 -0.016 0.000 0.970 185 N HN 0.673 nan 8.380 nan 0.000 0.462 186 G N 0.420 109.177 108.800 -0.072 0.000 2.176 186 G HA2 -0.231 3.622 3.960 -0.177 0.000 0.232 186 G HA3 -0.231 3.622 3.960 -0.177 0.000 0.232 186 G C -0.003 174.868 174.900 -0.048 0.000 0.986 186 G CA -0.484 44.599 45.100 -0.029 0.000 0.643 186 G HN 0.259 nan 8.290 nan 0.000 0.522 187 N N 0.838 119.506 118.700 -0.052 0.000 2.508 187 N HA 0.592 5.226 4.740 -0.177 0.000 0.264 187 N C 0.537 176.052 175.510 0.010 0.000 1.216 187 N CA 0.924 53.927 53.050 -0.078 0.000 0.943 187 N CB 1.238 39.776 38.487 0.085 0.000 1.113 187 N HN 0.867 nan 8.380 nan 0.000 0.447 188 I N -3.290 117.221 120.570 -0.098 0.000 2.894 188 I HA 0.870 4.934 4.170 -0.177 0.000 0.302 188 I C -0.137 175.996 176.117 0.025 0.000 1.188 188 I CA -1.000 60.357 61.300 0.094 0.000 1.014 188 I CB 2.423 40.463 38.000 0.066 0.000 1.242 188 I HN 0.448 nan 8.210 nan 0.000 0.430 189 G N 2.151 111.132 108.800 0.301 0.000 2.677 189 G HA2 0.593 4.446 3.960 -0.177 0.000 0.291 189 G HA3 0.593 4.446 3.960 -0.177 0.000 0.291 189 G C -2.639 172.636 174.900 0.625 0.000 1.435 189 G CA -0.643 44.623 45.100 0.276 0.000 0.826 189 G HN 0.875 nan 8.290 nan 0.000 0.491 190 Y N 0.169 120.774 120.300 0.509 0.000 2.470 190 Y HA 0.688 5.125 4.550 -0.187 0.000 0.341 190 Y C -1.500 174.667 175.900 0.445 0.000 1.021 190 Y CA -1.002 57.345 58.100 0.411 0.000 1.025 190 Y CB 2.255 40.858 38.460 0.237 0.000 1.266 190 Y HN 0.556 nan 8.280 nan 0.000 0.448 191 V N 5.243 124.957 119.914 -0.334 0.000 2.686 191 V HA 0.199 4.213 4.120 -0.177 0.000 0.306 191 V C -1.153 174.500 176.094 -0.735 0.000 1.065 191 V CA -0.858 61.178 62.300 -0.440 0.000 0.894 191 V CB 1.526 33.291 31.823 -0.098 0.000 1.004 191 V HN 0.830 nan 8.190 nan 0.000 0.424 192 H N 3.482 122.092 119.070 -0.767 0.000 3.014 192 H HA 0.422 4.869 4.556 -0.182 0.000 0.266 192 H C 0.750 175.933 175.328 -0.242 0.000 1.455 192 H CA 0.154 55.935 56.048 -0.445 0.000 1.402 192 H CB 0.190 29.703 29.762 -0.415 0.000 1.626 192 H HN 0.874 nan 8.280 nan 0.000 0.520 193 T N 1.223 115.498 114.554 -0.466 0.000 2.726 193 T HA 0.595 4.838 4.350 -0.177 0.000 0.294 193 T C 0.616 175.108 174.700 -0.346 0.000 1.013 193 T CA 0.014 61.840 62.100 -0.457 0.000 0.996 193 T CB 1.158 69.470 68.868 -0.927 0.000 1.016 193 T HN 0.904 nan 8.240 nan 0.000 0.529 194 G N -0.774 107.823 108.800 -0.339 0.000 2.402 194 G HA2 0.510 4.364 3.960 -0.177 0.000 0.666 194 G HA3 0.510 4.364 3.960 -0.177 0.000 0.666 194 G C -0.626 173.947 174.900 -0.544 0.000 1.402 194 G CA -0.501 44.317 45.100 -0.469 0.000 0.920 194 G HN 1.289 nan 8.290 nan 0.000 0.651 195 A N 0.662 123.150 122.820 -0.552 0.000 2.328 195 A HA 0.808 5.022 4.320 -0.177 0.000 0.284 195 A C -0.892 176.280 177.584 -0.686 0.000 1.160 195 A CA -0.145 51.656 52.037 -0.393 0.000 0.818 195 A CB 0.338 19.245 19.000 -0.155 0.000 1.087 195 A HN 1.209 nan 8.150 nan 0.000 0.504 196 Y N 2.837 123.112 120.300 -0.042 0.000 2.406 196 Y HA 0.445 4.884 4.550 -0.185 0.000 0.340 196 Y C -2.178 173.570 175.900 -0.253 0.000 0.975 196 Y CA -2.565 55.470 58.100 -0.109 0.000 1.056 196 Y CB 2.070 40.524 38.460 -0.011 0.000 1.210 196 Y HN 0.528 nan 8.280 nan 0.000 0.448 197 P HA -0.032 nan 4.420 nan 0.000 0.271 197 P C -0.533 176.527 177.300 -0.401 0.000 1.216 197 P CA -0.003 62.648 63.100 -0.749 0.000 0.776 197 P CB 1.276 31.751 31.700 -2.042 0.000 0.881 198 D N 3.403 123.665 120.400 -0.231 0.000 2.468 198 D HA 0.119 4.652 4.640 -0.177 0.000 0.218 198 D C 0.061 176.349 176.300 -0.020 0.000 1.155 198 D CA -0.320 53.633 54.000 -0.079 0.000 0.924 198 D CB 0.036 40.840 40.800 0.006 0.000 1.029 198 D HN 0.180 nan 8.370 nan 0.000 0.515 199 R N 2.301 122.767 120.500 -0.057 0.000 2.531 199 R HA 0.202 4.435 4.340 -0.177 0.000 0.273 199 R C 0.752 177.179 176.300 0.211 0.000 1.070 199 R CA -0.756 55.405 56.100 0.102 0.000 1.112 199 R CB 0.789 31.007 30.300 -0.135 0.000 1.049 199 R HN 0.390 nan 8.270 nan 0.000 0.508 200 Q N 0.765 120.786 119.800 0.369 0.000 2.428 200 Q HA -0.026 4.208 4.340 -0.177 0.000 0.276 200 Q C 0.107 176.260 176.000 0.254 0.000 1.059 200 Q CA 0.336 56.286 55.803 0.245 0.000 0.923 200 Q CB 0.753 29.579 28.738 0.147 0.000 1.283 200 Q HN 0.522 nan 8.270 nan 0.000 0.447 201 S N -0.163 115.623 115.700 0.143 0.000 2.537 201 S HA 0.298 4.662 4.470 -0.177 0.000 0.286 201 S C 1.000 175.753 174.600 0.254 0.000 1.299 201 S CA 0.908 59.197 58.200 0.148 0.000 1.067 201 S CB -0.237 63.009 63.200 0.078 0.000 0.864 201 S HN 0.795 nan 8.310 nan 0.000 0.494 202 G N 3.309 112.268 108.800 0.266 0.000 2.175 202 G HA2 -0.241 3.613 3.960 -0.177 0.000 0.244 202 G HA3 -0.241 3.613 3.960 -0.177 0.000 0.244 202 G C 0.051 175.183 174.900 0.387 0.000 0.982 202 G CA 0.436 45.725 45.100 0.314 0.000 0.641 202 G HN 1.034 nan 8.290 nan 0.000 0.527 203 H N 1.171 120.443 119.070 0.338 0.000 2.944 203 H HA 0.432 4.881 4.556 -0.177 0.000 0.278 203 H C -0.593 174.769 175.328 0.056 0.000 1.083 203 H CA -0.449 55.718 56.048 0.199 0.000 1.479 203 H CB 0.502 30.471 29.762 0.346 0.000 1.486 203 H HN 0.112 nan 8.280 nan 0.000 0.493 204 D N 7.617 128.178 120.400 0.269 0.000 2.336 204 D HA 0.020 4.554 4.640 -0.177 0.000 0.249 204 D C -1.514 174.928 176.300 0.236 0.000 1.213 204 D CA -2.035 52.059 54.000 0.156 0.000 0.870 204 D CB 1.540 42.364 40.800 0.039 0.000 1.076 204 D HN 0.511 nan 8.370 nan 0.000 0.483 205 P HA -0.057 nan 4.420 nan 0.000 0.239 205 P C 0.754 178.089 177.300 0.058 0.000 1.184 205 P CA 0.434 63.551 63.100 0.027 0.000 0.760 205 P CB 0.371 32.013 31.700 -0.096 0.000 0.884 206 R N -1.025 119.504 120.500 0.048 0.000 2.280 206 R HA 0.275 4.509 4.340 -0.177 0.000 0.195 206 R C 0.908 177.228 176.300 0.033 0.000 0.935 206 R CA 0.263 56.386 56.100 0.039 0.000 1.033 206 R CB 0.061 30.383 30.300 0.036 0.000 0.964 206 R HN 0.244 nan 8.270 nan 0.000 0.489 207 L N 0.513 121.746 121.223 0.017 0.000 2.354 207 L HA 0.504 4.737 4.340 -0.177 0.000 0.264 207 L C -2.418 174.399 176.870 -0.088 0.000 1.008 207 L CA -2.717 52.103 54.840 -0.033 0.000 0.819 207 L CB 1.795 43.818 42.059 -0.060 0.000 1.339 207 L HN -0.282 nan 8.230 nan 0.000 0.420 208 P HA 0.105 nan 4.420 nan 0.000 0.269 208 P C -1.146 175.949 177.300 -0.342 0.000 1.217 208 P CA -0.223 62.781 63.100 -0.160 0.000 0.783 208 P CB 0.644 32.329 31.700 -0.023 0.000 0.898 209 V N -1.594 118.014 119.914 -0.510 0.000 2.914 209 V HA 0.648 4.662 4.120 -0.177 0.000 0.314 209 V C -2.782 173.060 176.094 -0.420 0.000 1.084 209 V CA -3.243 58.648 62.300 -0.682 0.000 0.963 209 V CB 1.524 32.753 31.823 -0.991 0.000 1.025 209 V HN 0.287 nan 8.190 nan 0.000 0.432 210 P HA 0.252 nan 4.420 nan 0.000 0.267 210 P C 0.723 178.122 177.300 0.165 0.000 1.200 210 P CA 0.523 63.616 63.100 -0.011 0.000 0.772 210 P CB 0.686 32.454 31.700 0.114 0.000 0.855 211 G N 0.331 109.234 108.800 0.173 0.000 3.337 211 G HA2 -0.016 3.838 3.960 -0.177 0.000 0.246 211 G HA3 -0.016 3.838 3.960 -0.177 0.000 0.246 211 G C 0.923 176.087 174.900 0.439 0.000 1.131 211 G CA 0.070 45.330 45.100 0.267 0.000 0.773 211 G HN 0.531 nan 8.290 nan 0.000 0.544 212 T N -3.143 111.593 114.554 0.303 0.000 3.113 212 T HA 0.341 4.585 4.350 -0.177 0.000 0.263 212 T C 1.868 176.674 174.700 0.177 0.000 1.143 212 T CA 1.264 63.492 62.100 0.213 0.000 1.090 212 T CB 0.161 69.086 68.868 0.094 0.000 0.922 212 T HN 1.014 nan 8.240 nan 0.000 0.521 213 G N 1.307 110.280 108.800 0.288 0.000 2.541 213 G HA2 -0.218 3.636 3.960 -0.177 0.000 0.201 213 G HA3 -0.218 3.636 3.960 -0.177 0.000 0.201 213 G C 0.861 175.810 174.900 0.082 0.000 1.026 213 G CA -0.008 45.157 45.100 0.108 0.000 0.687 213 G HN 0.431 nan 8.290 nan 0.000 0.492 214 K N -0.044 120.368 120.400 0.019 0.000 2.362 214 K HA 0.139 4.352 4.320 -0.177 0.000 0.200 214 K C 1.284 177.667 176.600 -0.362 0.000 1.046 214 K CA 1.178 57.345 56.287 -0.200 0.000 0.952 214 K CB -0.241 32.078 32.500 -0.302 0.000 0.753 214 K HN 0.636 nan 8.250 nan 0.000 0.466 215 W N 1.258 122.651 121.300 0.155 0.000 3.132 215 W HA 0.189 4.743 4.660 -0.178 0.000 0.364 215 W C -0.569 176.186 176.519 0.393 0.000 1.129 215 W CA -0.829 56.625 57.345 0.181 0.000 1.815 215 W CB 0.227 29.689 29.460 0.002 0.000 1.099 215 W HN -0.170 nan 8.180 nan 0.000 0.605 216 D N 0.377 121.079 120.400 0.504 0.000 2.472 216 D HA -0.099 4.435 4.640 -0.177 0.000 0.237 216 D C 0.465 177.059 176.300 0.490 0.000 1.141 216 D CA 0.403 54.666 54.000 0.439 0.000 0.875 216 D CB 0.500 41.474 40.800 0.289 0.000 1.192 216 D HN -0.195 nan 8.370 nan 0.000 0.450 217 W N 1.920 123.454 121.300 0.390 0.000 2.209 217 W HA 0.006 4.558 4.660 -0.180 0.000 0.344 217 W C 1.564 178.184 176.519 0.168 0.000 1.285 217 W CA -0.459 57.056 57.345 0.284 0.000 1.267 217 W CB -0.139 29.468 29.460 0.244 0.000 1.167 217 W HN 0.442 nan 8.180 nan 0.000 0.574 218 K N 1.242 121.848 120.400 0.345 0.000 2.217 218 K HA 0.115 4.329 4.320 -0.177 0.000 0.202 218 K C 1.188 177.893 176.600 0.176 0.000 1.051 218 K CA 1.148 57.554 56.287 0.198 0.000 0.952 218 K CB 0.157 32.735 32.500 0.130 0.000 0.736 218 K HN 0.658 nan 8.250 nan 0.000 0.453 219 G N -0.041 108.884 108.800 0.209 0.000 2.398 219 G HA2 0.137 3.991 3.960 -0.177 0.000 0.251 219 G HA3 0.137 3.991 3.960 -0.177 0.000 0.251 219 G C -1.866 173.094 174.900 0.100 0.000 1.277 219 G CA -1.006 44.189 45.100 0.159 0.000 0.927 219 G HN -0.020 nan 8.290 nan 0.000 0.477 220 L N 0.881 122.136 121.223 0.053 0.000 2.346 220 L HA 0.588 4.822 4.340 -0.177 0.000 0.274 220 L C 0.320 177.197 176.870 0.012 0.000 1.007 220 L CA -0.871 53.970 54.840 0.002 0.000 0.818 220 L CB 1.799 43.861 42.059 0.006 0.000 1.284 220 L HN 0.415 nan 8.230 nan 0.000 0.424 221 L N 3.812 125.043 121.223 0.014 0.000 2.461 221 L HA 0.207 4.441 4.340 -0.177 0.000 0.272 221 L C -1.721 175.183 176.870 0.056 0.000 1.197 221 L CA -1.419 53.444 54.840 0.040 0.000 0.836 221 L CB 0.117 42.214 42.059 0.064 0.000 1.105 221 L HN 0.397 nan 8.230 nan 0.000 0.477 222 P HA -0.023 nan 4.420 nan 0.000 0.274 222 P C 0.458 177.814 177.300 0.094 0.000 1.246 222 P CA -0.430 62.709 63.100 0.065 0.000 0.795 222 P CB 0.656 32.384 31.700 0.046 0.000 1.006 223 F N 1.299 121.218 119.950 -0.051 0.000 2.250 223 F HA -0.177 4.241 4.527 -0.182 0.000 0.301 223 F C 2.211 177.980 175.800 -0.053 0.000 1.077 223 F CA 1.725 59.680 58.000 -0.076 0.000 1.348 223 F CB -0.547 38.376 39.000 -0.128 0.000 1.040 223 F HN 0.370 nan 8.300 nan 0.000 0.509 224 E N -0.146 120.008 120.200 -0.076 0.000 2.130 224 E HA -0.247 3.996 4.350 -0.177 0.000 0.196 224 E C 2.022 178.516 176.600 -0.176 0.000 0.998 224 E CA 1.842 58.160 56.400 -0.137 0.000 0.806 224 E CB -0.209 29.470 29.700 -0.034 0.000 0.738 224 E HN 0.278 nan 8.360 nan 0.000 0.459 225 M N 0.488 120.018 119.600 -0.116 0.000 2.319 225 M HA 0.016 4.390 4.480 -0.177 0.000 0.265 225 M C 0.082 176.313 176.300 -0.116 0.000 1.068 225 M CA 0.487 55.743 55.300 -0.073 0.000 1.118 225 M CB -1.162 31.438 32.600 -0.001 0.000 1.395 225 M HN -0.055 nan 8.290 nan 0.000 0.435 226 N N 1.729 120.297 118.700 -0.220 0.000 2.440 226 N HA 0.096 4.730 4.740 -0.177 0.000 0.265 226 N C -2.485 172.841 175.510 -0.307 0.000 1.239 226 N CA -0.680 52.223 53.050 -0.244 0.000 0.909 226 N CB -0.059 38.227 38.487 -0.334 0.000 1.066 226 N HN 0.001 nan 8.380 nan 0.000 0.474 227 P HA -0.030 nan 4.420 nan 0.000 0.262 227 P C -0.693 176.480 177.300 -0.212 0.000 1.182 227 P CA 0.451 63.410 63.100 -0.236 0.000 0.761 227 P CB 0.350 31.839 31.700 -0.352 0.000 0.795 228 K N 0.927 121.277 120.400 -0.082 0.000 2.551 228 K HA 0.796 5.009 4.320 -0.177 0.000 0.269 228 K C -1.982 174.729 176.600 0.186 0.000 0.949 228 K CA -1.111 55.196 56.287 0.035 0.000 0.849 228 K CB 2.032 34.547 32.500 0.025 0.000 1.411 228 K HN 0.185 nan 8.250 nan 0.000 0.432 229 V N 2.220 122.320 119.914 0.310 0.000 2.932 229 V HA 0.533 4.547 4.120 -0.177 0.000 0.307 229 V C -2.260 173.900 176.094 0.110 0.000 1.147 229 V CA -0.546 61.877 62.300 0.206 0.000 0.951 229 V CB 2.006 33.925 31.823 0.158 0.000 1.031 229 V HN 0.813 nan 8.190 nan 0.000 0.426 230 Y N 6.090 126.239 120.300 -0.253 0.000 2.361 230 Y HA 0.524 4.966 4.550 -0.179 0.000 0.337 230 Y C 0.439 176.135 175.900 -0.340 0.000 0.965 230 Y CA -0.905 56.819 58.100 -0.626 0.000 1.091 230 Y CB 1.337 39.111 38.460 -1.143 0.000 1.182 230 Y HN 0.842 nan 8.280 nan 0.000 0.450 231 N N 5.285 123.558 118.700 -0.712 0.000 2.642 231 N HA -0.145 4.488 4.740 -0.177 0.000 0.269 231 N C -2.733 172.633 175.510 -0.241 0.000 1.073 231 N CA 0.726 53.483 53.050 -0.488 0.000 0.748 231 N CB -0.746 37.388 38.487 -0.589 0.000 0.894 231 N HN 0.499 nan 8.380 nan 0.000 0.548 232 P HA -0.015 nan 4.420 nan 0.000 0.269 232 P C 0.797 178.025 177.300 -0.119 0.000 1.209 232 P CA 0.028 63.053 63.100 -0.126 0.000 0.776 232 P CB 0.781 32.399 31.700 -0.137 0.000 0.876 233 Q N 1.445 121.188 119.800 -0.096 0.000 2.152 233 Q HA -0.180 4.053 4.340 -0.177 0.000 0.206 233 Q C 2.132 178.087 176.000 -0.076 0.000 0.985 233 Q CA 2.257 58.016 55.803 -0.074 0.000 0.863 233 Q CB -0.569 28.135 28.738 -0.057 0.000 0.904 233 Q HN 0.660 nan 8.270 nan 0.000 0.422 234 S N -0.573 115.052 115.700 -0.126 0.000 2.419 234 S HA -0.032 4.332 4.470 -0.177 0.000 0.233 234 S C 1.654 176.227 174.600 -0.045 0.000 1.016 234 S CA 0.782 58.898 58.200 -0.140 0.000 0.974 234 S CB -0.290 62.671 63.200 -0.399 0.000 0.786 234 S HN 0.613 nan 8.310 nan 0.000 0.492 235 G N 0.309 109.071 108.800 -0.064 0.000 2.143 235 G HA2 -0.228 3.626 3.960 -0.177 0.000 0.249 235 G HA3 -0.228 3.626 3.960 -0.177 0.000 0.249 235 G C -0.109 174.871 174.900 0.133 0.000 0.981 235 G CA 0.539 45.655 45.100 0.026 0.000 0.665 235 G HN 1.384 nan 8.290 nan 0.000 0.528 236 Y N -2.078 118.223 120.300 0.001 0.000 2.656 236 Y HA 0.773 5.215 4.550 -0.181 0.000 0.334 236 Y C -1.041 174.886 175.900 0.046 0.000 1.179 236 Y CA -2.401 55.718 58.100 0.032 0.000 1.050 236 Y CB 1.054 39.531 38.460 0.029 0.000 1.308 236 Y HN 0.201 nan 8.280 nan 0.000 0.456 237 I N 2.550 123.277 120.570 0.262 0.000 2.468 237 I HA 0.762 4.826 4.170 -0.177 0.000 0.285 237 I C -0.889 175.412 176.117 0.307 0.000 1.039 237 I CA -1.012 60.394 61.300 0.176 0.000 1.074 237 I CB 1.788 39.929 38.000 0.236 0.000 1.228 237 I HN 0.907 nan 8.210 nan 0.000 0.436 238 A N 6.123 129.111 122.820 0.279 0.000 2.371 238 A HA 0.772 4.985 4.320 -0.177 0.000 0.311 238 A C -1.147 176.543 177.584 0.176 0.000 1.068 238 A CA -0.586 51.622 52.037 0.285 0.000 0.744 238 A CB 1.810 21.021 19.000 0.351 0.000 1.239 238 A HN 0.707 nan 8.150 nan 0.000 0.435 239 N N 1.374 120.186 118.700 0.188 0.000 2.308 239 N HA 0.335 4.969 4.740 -0.177 0.000 0.283 239 N C -2.027 173.678 175.510 0.324 0.000 1.105 239 N CA -0.196 52.989 53.050 0.227 0.000 0.840 239 N CB 1.980 40.653 38.487 0.310 0.000 1.633 239 N HN 0.705 nan 8.380 nan 0.000 0.476 240 W N 3.221 124.607 121.300 0.144 0.000 1.023 240 W HA 0.435 4.965 4.660 -0.216 0.000 0.305 240 W C 0.130 176.766 176.519 0.195 0.000 0.850 240 W CA -0.182 57.255 57.345 0.152 0.000 1.790 240 W CB -1.070 28.453 29.460 0.106 0.000 1.654 240 W HN 0.828 nan 8.180 nan 0.000 0.495 241 A N 1.746 124.891 122.820 0.541 0.000 2.945 241 A HA -0.293 3.921 4.320 -0.177 0.000 0.251 241 A C 0.601 178.517 177.584 0.552 0.000 1.355 241 A CA 1.634 54.029 52.037 0.597 0.000 0.905 241 A CB -2.304 17.027 19.000 0.553 0.000 1.104 241 A HN 0.652 nan 8.150 nan 0.000 0.733 242 N N -0.026 118.821 118.700 0.245 0.000 2.447 242 N HA 0.482 5.115 4.740 -0.177 0.000 0.271 242 N C 0.294 175.305 175.510 -0.831 0.000 1.226 242 N CA 0.242 53.191 53.050 -0.169 0.000 0.980 242 N CB 0.787 39.205 38.487 -0.115 0.000 1.206 242 N HN 0.614 nan 8.380 nan 0.000 0.558 243 S N -0.437 114.338 115.700 -1.542 0.000 2.558 243 S HA 0.089 4.453 4.470 -0.177 0.000 0.288 243 S C -1.492 172.665 174.600 -0.739 0.000 1.318 243 S CA -0.945 56.225 58.200 -1.716 0.000 1.056 243 S CB 0.181 62.858 63.200 -0.871 0.000 0.853 243 S HN 0.431 nan 8.310 nan 0.000 0.505 244 P HA 0.025 nan 4.420 nan 0.000 0.217 244 P C -0.098 177.107 177.300 -0.159 0.000 1.151 244 P CA 0.800 63.751 63.100 -0.249 0.000 0.828 244 P CB 0.166 31.560 31.700 -0.510 0.000 0.788 245 Q N -2.011 117.685 119.800 -0.173 0.000 2.527 245 Q HA 0.289 4.522 4.340 -0.177 0.000 0.280 245 Q C -1.278 174.725 176.000 0.005 0.000 0.977 245 Q CA -0.979 54.786 55.803 -0.063 0.000 0.837 245 Q CB 1.185 29.885 28.738 -0.063 0.000 1.454 245 Q HN -0.371 nan 8.270 nan 0.000 0.387 246 K N 2.060 122.467 120.400 0.011 0.000 2.491 246 K HA -0.055 4.158 4.320 -0.177 0.000 0.279 246 K C -0.607 176.036 176.600 0.073 0.000 1.026 246 K CA 1.686 57.994 56.287 0.035 0.000 1.070 246 K CB 0.135 32.648 32.500 0.022 0.000 0.887 246 K HN 0.654 nan 8.250 nan 0.000 0.481 247 D N 1.406 121.858 120.400 0.088 0.000 2.946 247 D HA -0.290 4.243 4.640 -0.177 0.000 0.202 247 D C -0.718 175.647 176.300 0.110 0.000 1.068 247 D CA 0.899 54.951 54.000 0.086 0.000 1.011 247 D CB -1.691 39.143 40.800 0.057 0.000 1.105 247 D HN 0.604 nan 8.370 nan 0.000 0.425 248 Y N 2.752 123.074 120.300 0.037 0.000 2.436 248 Y HA 0.327 4.767 4.550 -0.183 0.000 0.336 248 Y C -1.793 174.231 175.900 0.206 0.000 1.049 248 Y CA -1.554 56.574 58.100 0.047 0.000 1.294 248 Y CB 0.794 39.229 38.460 -0.043 0.000 1.179 248 Y HN -0.131 nan 8.280 nan 0.000 0.520 249 P HA 0.263 nan 4.420 nan 0.000 0.275 249 P C -1.071 176.126 177.300 -0.172 0.000 1.227 249 P CA -0.252 62.725 63.100 -0.205 0.000 0.781 249 P CB 1.380 32.919 31.700 -0.268 0.000 0.906 250 A N 2.665 125.380 122.820 -0.175 0.000 2.246 250 A HA 0.404 4.618 4.320 -0.177 0.000 0.291 250 A C 0.667 178.060 177.584 -0.318 0.000 1.103 250 A CA -0.445 51.218 52.037 -0.624 0.000 0.844 250 A CB -0.144 18.200 19.000 -1.094 0.000 1.136 250 A HN 0.597 nan 8.150 nan 0.000 0.500 251 S N -0.903 114.595 115.700 -0.337 0.000 2.550 251 S HA -0.028 4.335 4.470 -0.177 0.000 0.285 251 S C 0.822 175.353 174.600 -0.114 0.000 1.326 251 S CA 0.613 58.711 58.200 -0.170 0.000 1.037 251 S CB 0.038 63.108 63.200 -0.216 0.000 0.838 251 S HN 0.736 nan 8.310 nan 0.000 0.519 252 D N 2.856 123.225 120.400 -0.052 0.000 2.363 252 D HA 0.018 4.552 4.640 -0.177 0.000 0.226 252 D C 0.454 176.734 176.300 -0.033 0.000 1.020 252 D CA 0.127 54.114 54.000 -0.021 0.000 0.892 252 D CB -0.545 40.262 40.800 0.010 0.000 0.900 252 D HN 0.491 nan 8.370 nan 0.000 0.531 253 L N 1.579 122.747 121.223 -0.091 0.000 2.628 253 L HA -0.032 4.201 4.340 -0.177 0.000 0.274 253 L C 1.159 177.907 176.870 -0.202 0.000 1.209 253 L CA -0.540 54.166 54.840 -0.223 0.000 0.930 253 L CB 0.012 41.948 42.059 -0.206 0.000 1.183 253 L HN 0.100 nan 8.230 nan 0.000 0.492 254 F N 1.910 121.789 119.950 -0.118 0.000 2.269 254 F HA -0.101 4.327 4.527 -0.165 0.000 0.301 254 F C 1.931 177.685 175.800 -0.077 0.000 1.082 254 F CA 0.863 58.806 58.000 -0.095 0.000 1.360 254 F CB -0.703 38.148 39.000 -0.248 0.000 1.041 254 F HN 0.437 nan 8.300 nan 0.000 0.512 255 A N -0.955 121.614 122.820 -0.418 0.000 2.238 255 A HA 0.189 4.403 4.320 -0.177 0.000 0.208 255 A C -0.016 177.542 177.584 -0.044 0.000 1.177 255 A CA -0.018 51.926 52.037 -0.154 0.000 0.804 255 A CB -1.020 17.779 19.000 -0.334 0.000 0.823 255 A HN 0.397 nan 8.150 nan 0.000 0.482 256 F N 0.024 119.855 119.950 -0.199 0.000 2.507 256 F HA 0.678 5.093 4.527 -0.188 0.000 0.328 256 F C -0.994 174.655 175.800 -0.251 0.000 1.136 256 F CA -1.226 56.621 58.000 -0.255 0.000 0.930 256 F CB 1.199 39.996 39.000 -0.338 0.000 1.166 256 F HN -0.071 nan 8.300 nan 0.000 0.436 257 L N 4.902 125.761 121.223 -0.607 0.000 2.409 257 L HA 0.421 4.655 4.340 -0.177 0.000 0.262 257 L C -1.541 175.085 176.870 -0.407 0.000 0.992 257 L CA -0.809 53.823 54.840 -0.347 0.000 0.817 257 L CB 2.293 44.289 42.059 -0.106 0.000 1.350 257 L HN 0.519 nan 8.230 nan 0.000 0.411 258 W N 2.120 123.354 121.300 -0.110 0.000 2.294 258 W HA 0.687 5.226 4.660 -0.200 0.000 0.314 258 W C 0.284 176.785 176.519 -0.029 0.000 1.044 258 W CA -0.954 56.345 57.345 -0.076 0.000 1.284 258 W CB 1.422 30.912 29.460 0.049 0.000 1.231 258 W HN 0.544 nan 8.180 nan 0.000 0.419 259 G N 0.238 109.134 108.800 0.160 0.000 2.921 259 G HA2 0.456 4.310 3.960 -0.177 0.000 0.291 259 G HA3 0.456 4.310 3.960 -0.177 0.000 0.291 259 G C 0.726 175.682 174.900 0.092 0.000 1.370 259 G CA -0.139 45.035 45.100 0.124 0.000 0.847 259 G HN 0.428 nan 8.290 nan 0.000 0.532 260 G N -0.215 108.671 108.800 0.143 0.000 2.475 260 G HA2 0.235 4.089 3.960 -0.177 0.000 0.220 260 G HA3 0.235 4.089 3.960 -0.177 0.000 0.220 260 G C 0.960 175.852 174.900 -0.015 0.000 1.125 260 G CA 1.662 46.863 45.100 0.168 0.000 0.755 260 G HN 1.292 nan 8.290 nan 0.000 0.565 261 A N 0.372 123.091 122.820 -0.168 0.000 2.279 261 A HA 0.541 4.755 4.320 -0.177 0.000 0.306 261 A C -0.733 176.693 177.584 -0.263 0.000 1.300 261 A CA -0.387 51.349 52.037 -0.503 0.000 0.925 261 A CB 0.394 18.983 19.000 -0.684 0.000 1.152 261 A HN 0.195 nan 8.150 nan 0.000 0.544 262 D N 2.200 122.453 120.400 -0.245 0.000 2.990 262 D HA 0.154 4.687 4.640 -0.177 0.000 0.227 262 D C 1.066 177.242 176.300 -0.206 0.000 1.249 262 D CA -0.479 53.410 54.000 -0.183 0.000 0.891 262 D CB 1.334 42.074 40.800 -0.100 0.000 1.647 262 D HN 0.624 nan 8.370 nan 0.000 0.530 263 R N 1.997 122.328 120.500 -0.282 0.000 2.241 263 R HA -0.055 4.178 4.340 -0.177 0.000 0.224 263 R C 1.504 177.729 176.300 -0.125 0.000 1.101 263 R CA 0.684 56.563 56.100 -0.368 0.000 0.995 263 R CB -0.339 29.466 30.300 -0.826 0.000 0.870 263 R HN 0.210 nan 8.270 nan 0.000 0.463 264 V N 1.710 121.624 119.914 0.001 0.000 2.759 264 V HA -0.168 3.846 4.120 -0.177 0.000 0.256 264 V C 1.462 177.615 176.094 0.099 0.000 1.080 264 V CA 2.232 64.645 62.300 0.188 0.000 1.101 264 V CB -0.351 31.562 31.823 0.151 0.000 0.698 264 V HN 0.491 nan 8.190 nan 0.000 0.477 265 T N -0.020 114.536 114.554 0.003 0.000 2.929 265 T HA -0.122 4.122 4.350 -0.177 0.000 0.271 265 T C 1.704 176.379 174.700 -0.042 0.000 1.085 265 T CA 1.295 63.378 62.100 -0.028 0.000 1.125 265 T CB -0.209 68.616 68.868 -0.073 0.000 0.874 265 T HN 0.542 nan 8.240 nan 0.000 0.494 266 E N 0.955 121.146 120.200 -0.015 0.000 2.106 266 E HA 0.001 4.245 4.350 -0.177 0.000 0.192 266 E C 2.175 178.725 176.600 -0.084 0.000 0.984 266 E CA 0.750 57.132 56.400 -0.031 0.000 0.806 266 E CB -0.251 29.482 29.700 0.056 0.000 0.750 266 E HN 0.541 nan 8.360 nan 0.000 0.458 267 I N 1.381 121.925 120.570 -0.044 0.000 2.233 267 I HA -0.217 3.846 4.170 -0.177 0.000 0.243 267 I C 1.890 177.844 176.117 -0.273 0.000 1.093 267 I CA 0.846 62.004 61.300 -0.237 0.000 1.380 267 I CB -0.253 37.657 38.000 -0.150 0.000 1.067 267 I HN -0.077 nan 8.210 nan 0.000 0.413 268 D N 1.392 121.711 120.400 -0.135 0.000 2.127 268 D HA -0.243 4.290 4.640 -0.177 0.000 0.190 268 D C 2.170 178.342 176.300 -0.214 0.000 1.000 268 D CA 1.696 55.612 54.000 -0.141 0.000 0.839 268 D CB -0.488 40.324 40.800 0.019 0.000 0.955 268 D HN 0.421 nan 8.370 nan 0.000 0.446 269 R N 0.850 121.254 120.500 -0.159 0.000 2.159 269 R HA -0.086 4.148 4.340 -0.177 0.000 0.237 269 R C 2.304 178.479 176.300 -0.208 0.000 1.131 269 R CA 0.996 57.003 56.100 -0.156 0.000 0.982 269 R CB -0.658 29.565 30.300 -0.129 0.000 0.868 269 R HN 0.250 nan 8.270 nan 0.000 0.453 270 L N 0.637 121.696 121.223 -0.273 0.000 2.179 270 L HA 0.006 4.240 4.340 -0.177 0.000 0.208 270 L C 2.383 179.045 176.870 -0.347 0.000 1.096 270 L CA 0.647 55.302 54.840 -0.309 0.000 0.779 270 L CB -0.196 41.635 42.059 -0.379 0.000 0.922 270 L HN 0.169 nan 8.230 nan 0.000 0.443 271 L N -0.744 120.212 121.223 -0.445 0.000 2.179 271 L HA -0.106 4.128 4.340 -0.177 0.000 0.208 271 L C 2.155 178.789 176.870 -0.393 0.000 1.096 271 L CA 0.993 55.529 54.840 -0.506 0.000 0.779 271 L CB -0.256 41.298 42.059 -0.841 0.000 0.922 271 L HN 0.250 nan 8.230 nan 0.000 0.443 272 E N -0.413 119.593 120.200 -0.324 0.000 2.371 272 E HA -0.175 4.068 4.350 -0.177 0.000 0.194 272 E C 2.014 178.537 176.600 -0.128 0.000 1.012 272 E CA 0.105 56.405 56.400 -0.168 0.000 0.860 272 E CB 0.204 29.849 29.700 -0.091 0.000 0.811 272 E HN 0.398 nan 8.360 nan 0.000 0.502 273 Q N 1.056 120.763 119.800 -0.155 0.000 2.135 273 Q HA -0.122 4.111 4.340 -0.177 0.000 0.204 273 Q C -0.066 175.871 176.000 -0.105 0.000 0.981 273 Q CA 1.199 56.926 55.803 -0.126 0.000 0.856 273 Q CB 0.292 28.941 28.738 -0.147 0.000 0.902 273 Q HN -0.044 nan 8.270 nan 0.000 0.425 274 K N -0.737 119.594 120.400 -0.115 0.000 2.324 274 K HA 0.238 4.451 4.320 -0.177 0.000 0.253 274 K C -2.227 174.328 176.600 -0.074 0.000 0.932 274 K CA -2.012 54.221 56.287 -0.089 0.000 0.799 274 K CB 1.880 34.323 32.500 -0.094 0.000 1.154 274 K HN -0.203 nan 8.250 nan 0.000 0.425 275 P HA -0.135 nan 4.420 nan 0.000 0.216 275 P C -0.513 176.770 177.300 -0.028 0.000 1.153 275 P CA 1.312 64.393 63.100 -0.032 0.000 0.858 275 P CB 0.346 32.032 31.700 -0.024 0.000 0.789 276 R N -1.502 118.978 120.500 -0.034 0.000 2.744 276 R HA 0.606 4.840 4.340 -0.177 0.000 0.279 276 R C -1.224 175.052 176.300 -0.040 0.000 0.977 276 R CA -0.916 55.168 56.100 -0.026 0.000 0.906 276 R CB 1.572 31.864 30.300 -0.014 0.000 1.197 276 R HN -0.146 nan 8.270 nan 0.000 0.463 277 L N 0.635 121.838 121.223 -0.032 0.000 2.362 277 L HA 0.485 4.718 4.340 -0.177 0.000 0.271 277 L C 0.505 177.367 176.870 -0.013 0.000 1.002 277 L CA -0.586 54.232 54.840 -0.038 0.000 0.818 277 L CB 2.038 44.064 42.059 -0.055 0.000 1.298 277 L HN 0.759 nan 8.230 nan 0.000 0.420 278 T N -1.411 113.132 114.554 -0.019 0.000 2.824 278 T HA 0.565 4.809 4.350 -0.177 0.000 0.277 278 T C 1.261 175.959 174.700 -0.004 0.000 0.975 278 T CA -0.059 62.034 62.100 -0.010 0.000 0.966 278 T CB 1.211 70.065 68.868 -0.024 0.000 1.054 278 T HN 0.617 nan 8.240 nan 0.000 0.533 279 A N 0.708 123.522 122.820 -0.011 0.000 1.908 279 A HA -0.102 4.112 4.320 -0.177 0.000 0.218 279 A C 1.991 179.541 177.584 -0.058 0.000 1.181 279 A CA 1.870 53.891 52.037 -0.028 0.000 0.627 279 A CB -1.167 17.793 19.000 -0.065 0.000 0.818 279 A HN 0.889 nan 8.150 nan 0.000 0.445 280 D N -0.464 119.873 120.400 -0.106 0.000 2.178 280 D HA -0.127 4.406 4.640 -0.177 0.000 0.202 280 D C 2.202 178.503 176.300 0.002 0.000 0.974 280 D CA 1.381 55.323 54.000 -0.097 0.000 0.841 280 D CB -0.383 40.341 40.800 -0.127 0.000 0.953 280 D HN 0.661 nan 8.370 nan 0.000 0.478 281 Q N 0.200 119.989 119.800 -0.018 0.000 2.123 281 Q HA 0.041 4.274 4.340 -0.177 0.000 0.199 281 Q C 2.212 178.198 176.000 -0.023 0.000 0.966 281 Q CA 1.128 56.908 55.803 -0.038 0.000 0.845 281 Q CB -0.047 28.652 28.738 -0.064 0.000 0.907 281 Q HN 0.206 nan 8.270 nan 0.000 0.439 282 A N 1.046 123.894 122.820 0.047 0.000 1.933 282 A HA -0.183 4.031 4.320 -0.177 0.000 0.218 282 A C 1.726 179.491 177.584 0.302 0.000 1.175 282 A CA 0.890 53.021 52.037 0.156 0.000 0.628 282 A CB -0.951 18.191 19.000 0.236 0.000 0.814 282 A HN 0.670 nan 8.150 nan 0.000 0.444 283 W N 1.071 122.384 121.300 0.021 0.000 2.381 283 W HA -0.152 4.405 4.660 -0.171 0.000 0.301 283 W C 0.824 177.318 176.519 -0.040 0.000 1.205 283 W CA 1.917 59.255 57.345 -0.012 0.000 1.285 283 W CB -0.357 29.005 29.460 -0.162 0.000 1.133 283 W HN 0.418 nan 8.180 nan 0.000 0.521 284 D N 0.400 120.823 120.400 0.037 0.000 2.265 284 D HA -0.168 4.366 4.640 -0.177 0.000 0.208 284 D C 2.170 178.303 176.300 -0.279 0.000 0.977 284 D CA 1.164 55.079 54.000 -0.142 0.000 0.871 284 D CB -0.264 40.468 40.800 -0.113 0.000 0.925 284 D HN -0.040 nan 8.370 nan 0.000 0.485 285 V N 0.529 120.277 119.914 -0.276 0.000 2.594 285 V HA -0.211 3.803 4.120 -0.177 0.000 0.253 285 V C 2.213 178.067 176.094 -0.400 0.000 1.069 285 V CA 0.912 62.922 62.300 -0.483 0.000 1.082 285 V CB -0.346 30.886 31.823 -0.985 0.000 0.680 285 V HN 0.291 nan 8.190 nan 0.000 0.469 286 I N -0.022 120.409 120.570 -0.231 0.000 2.113 286 I HA -0.279 3.784 4.170 -0.177 0.000 0.238 286 I C 2.727 178.640 176.117 -0.339 0.000 1.070 286 I CA 2.061 63.224 61.300 -0.230 0.000 1.332 286 I CB -0.520 37.196 38.000 -0.474 0.000 1.044 286 I HN 0.217 nan 8.210 nan 0.000 0.402 287 R N 0.716 120.832 120.500 -0.639 0.000 2.094 287 R HA -0.245 3.988 4.340 -0.177 0.000 0.239 287 R C 2.456 178.455 176.300 -0.502 0.000 1.137 287 R CA 1.777 57.253 56.100 -1.039 0.000 0.943 287 R CB -0.152 29.380 30.300 -1.279 0.000 0.850 287 R HN 0.326 nan 8.270 nan 0.000 0.433 288 Q N -0.157 119.405 119.800 -0.396 0.000 2.020 288 Q HA -0.138 4.095 4.340 -0.177 0.000 0.202 288 Q C 2.283 178.160 176.000 -0.205 0.000 0.982 288 Q CA 2.453 58.085 55.803 -0.286 0.000 0.838 288 Q CB -0.789 27.775 28.738 -0.290 0.000 0.899 288 Q HN 0.645 nan 8.270 nan 0.000 0.423 289 T N -1.697 112.732 114.554 -0.208 0.000 2.881 289 T HA -0.040 4.203 4.350 -0.177 0.000 0.270 289 T C 2.100 176.834 174.700 0.057 0.000 1.068 289 T CA 1.405 63.465 62.100 -0.068 0.000 1.131 289 T CB -0.238 68.506 68.868 -0.207 0.000 0.871 289 T HN 0.038 nan 8.240 nan 0.000 0.479 290 S N 1.564 117.255 115.700 -0.014 0.000 2.399 290 S HA 0.010 4.374 4.470 -0.177 0.000 0.231 290 S C 2.016 176.674 174.600 0.097 0.000 1.022 290 S CA 0.921 59.164 58.200 0.071 0.000 0.983 290 S CB -0.193 63.086 63.200 0.132 0.000 0.803 290 S HN 0.591 nan 8.310 nan 0.000 0.480 291 R N 0.111 120.630 120.500 0.031 0.000 2.397 291 R HA 0.228 4.462 4.340 -0.177 0.000 0.241 291 R C 0.215 176.480 176.300 -0.058 0.000 0.914 291 R CA -0.113 55.998 56.100 0.018 0.000 1.071 291 R CB 0.239 30.528 30.300 -0.019 0.000 1.116 291 R HN 0.141 nan 8.270 nan 0.000 0.524 292 Q N 2.289 122.060 119.800 -0.047 0.000 2.296 292 Q HA -0.016 4.217 4.340 -0.177 0.000 0.263 292 Q C -0.704 175.244 176.000 -0.087 0.000 1.026 292 Q CA 0.140 55.874 55.803 -0.116 0.000 0.912 292 Q CB 0.625 29.316 28.738 -0.078 0.000 1.198 292 Q HN 0.002 nan 8.270 nan 0.000 0.407 293 D N 4.163 124.462 120.400 -0.169 0.000 2.450 293 D HA -0.048 4.486 4.640 -0.177 0.000 0.247 293 D C 0.213 176.473 176.300 -0.067 0.000 1.162 293 D CA 0.201 54.171 54.000 -0.050 0.000 0.879 293 D CB 0.848 41.660 40.800 0.020 0.000 1.163 293 D HN 0.749 nan 8.370 nan 0.000 0.472 294 L N 3.521 124.711 121.223 -0.055 0.000 2.558 294 L HA 0.049 4.283 4.340 -0.177 0.000 0.225 294 L C 1.642 178.477 176.870 -0.058 0.000 1.128 294 L CA 0.026 54.799 54.840 -0.112 0.000 0.868 294 L CB -0.135 41.804 42.059 -0.201 0.000 1.006 294 L HN 0.364 nan 8.230 nan 0.000 0.454 295 N N -0.390 118.362 118.700 0.087 0.000 2.348 295 N HA 0.002 4.636 4.740 -0.177 0.000 0.183 295 N C 1.727 177.384 175.510 0.245 0.000 1.094 295 N CA 0.191 53.384 53.050 0.239 0.000 0.885 295 N CB 0.536 39.325 38.487 0.502 0.000 1.065 295 N HN 0.139 nan 8.380 nan 0.000 0.472 296 L N 2.546 123.869 121.223 0.167 0.000 1.971 296 L HA -0.142 4.091 4.340 -0.177 0.000 0.215 296 L C 2.477 179.369 176.870 0.038 0.000 1.072 296 L CA 1.821 56.735 54.840 0.123 0.000 0.758 296 L CB -0.511 41.564 42.059 0.026 0.000 0.889 296 L HN 0.036 nan 8.230 nan 0.000 0.433 297 R N -0.722 119.747 120.500 -0.051 0.000 2.127 297 R HA -0.163 4.070 4.340 -0.177 0.000 0.238 297 R C 2.202 178.436 176.300 -0.111 0.000 1.134 297 R CA 1.820 57.868 56.100 -0.087 0.000 0.975 297 R CB -0.341 29.883 30.300 -0.127 0.000 0.865 297 R HN 0.517 nan 8.270 nan 0.000 0.447 298 L N -0.804 120.290 121.223 -0.215 0.000 2.109 298 L HA -0.050 4.183 4.340 -0.177 0.000 0.207 298 L C 1.390 178.062 176.870 -0.330 0.000 1.086 298 L CA 1.018 55.577 54.840 -0.470 0.000 0.760 298 L CB -0.122 41.370 42.059 -0.945 0.000 0.910 298 L HN 0.163 nan 8.230 nan 0.000 0.437 299 F N -2.066 117.980 119.950 0.160 0.000 2.724 299 F HA 0.108 4.528 4.527 -0.179 0.000 0.306 299 F C 1.697 177.495 175.800 -0.004 0.000 1.100 299 F CA -0.335 57.763 58.000 0.163 0.000 1.255 299 F CB -0.102 39.040 39.000 0.238 0.000 1.072 299 F HN -0.158 nan 8.300 nan 0.000 0.589 300 L N 2.135 123.429 121.223 0.119 0.000 2.042 300 L HA -0.056 4.178 4.340 -0.177 0.000 0.210 300 L C -0.805 176.077 176.870 0.021 0.000 1.076 300 L CA 2.326 57.181 54.840 0.026 0.000 0.749 300 L CB -1.604 40.468 42.059 0.021 0.000 0.893 300 L HN -0.101 nan 8.230 nan 0.000 0.432 301 P HA -0.115 nan 4.420 nan 0.000 0.215 301 P C 1.636 178.965 177.300 0.048 0.000 1.153 301 P CA 1.839 64.962 63.100 0.039 0.000 0.853 301 P CB -0.115 31.613 31.700 0.047 0.000 0.788 302 T N -0.437 114.179 114.554 0.102 0.000 2.777 302 T HA -0.080 4.163 4.350 -0.177 0.000 0.266 302 T C 1.722 176.461 174.700 0.065 0.000 1.040 302 T CA 1.030 63.205 62.100 0.124 0.000 1.141 302 T CB -0.903 68.133 68.868 0.281 0.000 0.868 302 T HN 0.041 nan 8.240 nan 0.000 0.444 303 L N 0.588 121.802 121.223 -0.016 0.000 2.083 303 L HA -0.157 4.077 4.340 -0.177 0.000 0.209 303 L C 2.853 179.685 176.870 -0.063 0.000 1.083 303 L CA 1.430 56.196 54.840 -0.123 0.000 0.752 303 L CB -0.492 41.398 42.059 -0.283 0.000 0.899 303 L HN 0.314 nan 8.230 nan 0.000 0.433 304 Q N -0.569 119.209 119.800 -0.038 0.000 2.049 304 Q HA -0.136 4.098 4.340 -0.177 0.000 0.198 304 Q C 2.485 178.473 176.000 -0.019 0.000 0.971 304 Q CA 1.400 57.185 55.803 -0.030 0.000 0.833 304 Q CB -0.251 28.474 28.738 -0.021 0.000 0.896 304 Q HN 0.538 nan 8.270 nan 0.000 0.434 305 A N 1.298 124.114 122.820 -0.007 0.000 1.892 305 A HA -0.216 3.997 4.320 -0.177 0.000 0.218 305 A C 2.291 179.870 177.584 -0.008 0.000 1.188 305 A CA 1.877 53.910 52.037 -0.007 0.000 0.631 305 A CB -0.992 18.007 19.000 -0.001 0.000 0.822 305 A HN 0.417 nan 8.150 nan 0.000 0.447 306 A N -0.952 121.869 122.820 0.002 0.000 2.067 306 A HA 0.007 4.221 4.320 -0.177 0.000 0.219 306 A C 2.086 179.669 177.584 -0.002 0.000 1.158 306 A CA 2.213 54.255 52.037 0.008 0.000 0.661 306 A CB -0.819 18.207 19.000 0.042 0.000 0.801 306 A HN 0.887 nan 8.150 nan 0.000 0.452 307 T N -3.388 111.157 114.554 -0.016 0.000 3.085 307 T HA 0.121 4.364 4.350 -0.177 0.000 0.264 307 T C 1.531 176.212 174.700 -0.032 0.000 1.019 307 T CA 0.794 62.878 62.100 -0.027 0.000 0.910 307 T CB -0.233 68.610 68.868 -0.042 0.000 1.059 307 T HN 0.497 nan 8.240 nan 0.000 0.542 308 S N 1.240 116.924 115.700 -0.026 0.000 2.419 308 S HA 0.091 4.455 4.470 -0.177 0.000 0.233 308 S C 2.037 176.621 174.600 -0.027 0.000 1.016 308 S CA 0.838 59.022 58.200 -0.027 0.000 0.974 308 S CB -0.901 62.285 63.200 -0.022 0.000 0.786 308 S HN 0.608 nan 8.310 nan 0.000 0.492 309 G N 0.675 109.461 108.800 -0.024 0.000 3.284 309 G HA2 0.461 4.315 3.960 -0.177 0.000 0.236 309 G HA3 0.461 4.315 3.960 -0.177 0.000 0.236 309 G C 0.156 175.040 174.900 -0.026 0.000 1.158 309 G CA -0.487 44.599 45.100 -0.023 0.000 0.774 309 G HN 0.408 nan 8.290 nan 0.000 0.545 310 L N 1.611 122.814 121.223 -0.032 0.000 2.379 310 L HA 0.373 4.607 4.340 -0.177 0.000 0.269 310 L C 1.139 177.982 176.870 -0.045 0.000 1.084 310 L CA -0.820 53.997 54.840 -0.039 0.000 0.802 310 L CB 1.420 43.451 42.059 -0.047 0.000 1.175 310 L HN 0.120 nan 8.230 nan 0.000 0.448 311 T N -1.735 112.791 114.554 -0.047 0.000 2.868 311 T HA 0.037 4.280 4.350 -0.177 0.000 0.292 311 T C 0.764 175.426 174.700 -0.064 0.000 1.028 311 T CA -0.545 61.526 62.100 -0.049 0.000 1.059 311 T CB 1.317 70.159 68.868 -0.044 0.000 0.991 311 T HN 0.638 nan 8.240 nan 0.000 0.531 312 Q N 2.103 121.867 119.800 -0.060 0.000 2.142 312 Q HA -0.256 3.978 4.340 -0.177 0.000 0.213 312 Q C 2.064 178.009 176.000 -0.092 0.000 1.004 312 Q CA 2.991 58.752 55.803 -0.069 0.000 0.883 312 Q CB -1.101 27.604 28.738 -0.056 0.000 0.939 312 Q HN 0.922 nan 8.270 nan 0.000 0.413 313 S N -0.811 114.836 115.700 -0.087 0.000 2.603 313 S HA 0.025 4.389 4.470 -0.177 0.000 0.220 313 S C 0.369 174.881 174.600 -0.148 0.000 0.967 313 S CA 0.161 58.297 58.200 -0.107 0.000 0.920 313 S CB -0.121 63.033 63.200 -0.076 0.000 0.773 313 S HN 0.446 nan 8.310 nan 0.000 0.529 314 D N 3.234 123.549 120.400 -0.141 0.000 2.382 314 D HA 0.162 4.696 4.640 -0.177 0.000 0.259 314 D C -1.673 174.461 176.300 -0.275 0.000 1.224 314 D CA -1.778 52.119 54.000 -0.172 0.000 0.894 314 D CB 1.481 42.210 40.800 -0.118 0.000 1.127 314 D HN 0.050 nan 8.370 nan 0.000 0.487 315 P HA -0.123 nan 4.420 nan 0.000 0.215 315 P C 1.167 178.144 177.300 -0.539 0.000 1.153 315 P CA 1.227 63.838 63.100 -0.815 0.000 0.853 315 P CB 0.271 31.067 31.700 -1.506 0.000 0.788 316 R N -0.653 119.666 120.500 -0.301 0.000 2.096 316 R HA -0.087 4.147 4.340 -0.177 0.000 0.235 316 R C 2.510 178.743 176.300 -0.111 0.000 1.127 316 R CA 1.164 57.197 56.100 -0.112 0.000 0.968 316 R CB -0.557 29.725 30.300 -0.029 0.000 0.861 316 R HN 0.141 nan 8.270 nan 0.000 0.440 317 R N 1.266 121.685 120.500 -0.135 0.000 2.115 317 R HA -0.134 4.100 4.340 -0.177 0.000 0.230 317 R C 1.933 178.154 176.300 -0.131 0.000 1.111 317 R CA 1.398 57.430 56.100 -0.113 0.000 0.976 317 R CB 0.084 30.322 30.300 -0.103 0.000 0.870 317 R HN 0.331 nan 8.270 nan 0.000 0.445 318 Q N 0.194 119.882 119.800 -0.187 0.000 2.119 318 Q HA -0.126 4.108 4.340 -0.177 0.000 0.201 318 Q C 2.192 178.099 176.000 -0.154 0.000 0.972 318 Q CA 1.317 57.004 55.803 -0.193 0.000 0.847 318 Q CB -0.013 28.553 28.738 -0.285 0.000 0.903 318 Q HN 0.391 nan 8.270 nan 0.000 0.433 319 L N -0.089 121.061 121.223 -0.121 0.000 2.093 319 L HA -0.145 4.088 4.340 -0.177 0.000 0.208 319 L C 2.287 179.115 176.870 -0.071 0.000 1.085 319 L CA 0.670 55.478 54.840 -0.053 0.000 0.755 319 L CB -0.337 41.757 42.059 0.058 0.000 0.904 319 L HN 0.097 nan 8.230 nan 0.000 0.435 320 V N -0.317 119.546 119.914 -0.084 0.000 2.453 320 V HA -0.214 3.799 4.120 -0.177 0.000 0.247 320 V C 2.323 178.379 176.094 -0.063 0.000 1.048 320 V CA 1.497 63.745 62.300 -0.086 0.000 1.049 320 V CB -0.376 31.391 31.823 -0.093 0.000 0.672 320 V HN 0.430 nan 8.190 nan 0.000 0.457 321 E N -0.014 120.144 120.200 -0.071 0.000 2.110 321 E HA -0.192 4.052 4.350 -0.177 0.000 0.193 321 E C 2.285 178.853 176.600 -0.052 0.000 0.988 321 E CA 1.766 58.131 56.400 -0.060 0.000 0.804 321 E CB -0.254 29.403 29.700 -0.073 0.000 0.745 321 E HN 0.582 nan 8.360 nan 0.000 0.458 322 T N 1.645 116.151 114.554 -0.079 0.000 2.684 322 T HA -0.161 4.083 4.350 -0.177 0.000 0.267 322 T C 1.943 176.624 174.700 -0.031 0.000 1.036 322 T CA 0.976 63.020 62.100 -0.093 0.000 1.148 322 T CB -0.199 68.575 68.868 -0.157 0.000 0.863 322 T HN 0.109 nan 8.240 nan 0.000 0.436 323 L N 0.514 121.736 121.223 -0.001 0.000 2.141 323 L HA -0.072 4.162 4.340 -0.177 0.000 0.209 323 L C 2.886 179.839 176.870 0.137 0.000 1.094 323 L CA 1.019 55.927 54.840 0.114 0.000 0.763 323 L CB -0.901 41.202 42.059 0.073 0.000 0.908 323 L HN 0.270 nan 8.230 nan 0.000 0.437 324 T N -0.548 114.037 114.554 0.052 0.000 2.821 324 T HA -0.140 4.103 4.350 -0.177 0.000 0.267 324 T C 1.953 176.683 174.700 0.050 0.000 1.046 324 T CA 1.126 63.246 62.100 0.035 0.000 1.139 324 T CB -0.118 68.749 68.868 -0.002 0.000 0.871 324 T HN 0.304 nan 8.240 nan 0.000 0.454 325 R N -0.834 119.702 120.500 0.061 0.000 2.235 325 R HA 0.032 4.266 4.340 -0.177 0.000 0.213 325 R C 0.398 176.784 176.300 0.144 0.000 1.059 325 R CA 0.137 56.277 56.100 0.066 0.000 0.997 325 R CB 0.058 30.382 30.300 0.039 0.000 0.884 325 R HN 0.316 nan 8.270 nan 0.000 0.462 326 W N 2.825 124.093 121.300 -0.053 0.000 2.316 326 W HA 0.047 4.601 4.660 -0.178 0.000 0.321 326 W C 0.396 176.881 176.519 -0.057 0.000 1.203 326 W CA -1.405 55.908 57.345 -0.055 0.000 1.214 326 W CB 0.827 30.254 29.460 -0.054 0.000 1.169 326 W HN 0.072 nan 8.180 nan 0.000 0.561 327 D N 2.196 122.385 120.400 -0.352 0.000 2.339 327 D HA 0.111 4.645 4.640 -0.177 0.000 0.217 327 D C 1.563 177.363 176.300 -0.833 0.000 1.050 327 D CA 0.494 54.225 54.000 -0.448 0.000 0.856 327 D CB -0.256 40.378 40.800 -0.276 0.000 0.922 327 D HN 0.753 nan 8.370 nan 0.000 0.518 328 G N 0.621 108.304 108.800 -1.862 0.000 2.184 328 G HA2 -0.252 3.602 3.960 -0.177 0.000 0.264 328 G HA3 -0.252 3.602 3.960 -0.177 0.000 0.264 328 G C 0.102 174.223 174.900 -1.298 0.000 0.975 328 G CA 0.222 44.024 45.100 -2.162 0.000 0.642 328 G HN 0.384 nan 8.290 nan 0.000 0.536 329 I N 1.904 121.967 120.570 -0.845 0.000 2.308 329 I HA 0.208 4.272 4.170 -0.177 0.000 0.293 329 I C 0.140 176.181 176.117 -0.125 0.000 1.078 329 I CA -0.943 60.141 61.300 -0.360 0.000 1.292 329 I CB 0.219 38.072 38.000 -0.245 0.000 1.423 329 I HN 0.022 nan 8.210 nan 0.000 0.493 330 N N 7.522 126.141 118.700 -0.135 0.000 2.497 330 N HA 0.435 5.069 4.740 -0.177 0.000 0.271 330 N C -0.492 175.003 175.510 -0.024 0.000 1.142 330 N CA -0.036 52.877 53.050 -0.229 0.000 0.965 330 N CB 1.703 39.613 38.487 -0.962 0.000 1.077 330 N HN 0.441 nan 8.380 nan 0.000 0.462 331 L N 1.901 123.199 121.223 0.125 0.000 2.388 331 L HA 0.491 4.725 4.340 -0.177 0.000 0.264 331 L C -0.085 177.050 176.870 0.442 0.000 0.998 331 L CA -0.841 54.154 54.840 0.259 0.000 0.817 331 L CB 1.999 44.157 42.059 0.164 0.000 1.338 331 L HN 0.189 nan 8.230 nan 0.000 0.414 332 L N 1.579 123.023 121.223 0.368 0.000 2.395 332 L HA 0.277 4.510 4.340 -0.177 0.000 0.269 332 L C 0.274 177.254 176.870 0.183 0.000 1.133 332 L CA -0.172 54.838 54.840 0.283 0.000 0.812 332 L CB 0.760 42.921 42.059 0.170 0.000 1.125 332 L HN 0.626 nan 8.230 nan 0.000 0.452 333 N N 0.566 119.352 118.700 0.142 0.000 2.354 333 N HA -0.026 4.608 4.740 -0.177 0.000 0.246 333 N C 0.274 175.828 175.510 0.074 0.000 1.285 333 N CA -0.586 52.522 53.050 0.097 0.000 0.925 333 N CB 0.634 39.167 38.487 0.077 0.000 1.174 333 N HN 0.557 nan 8.380 nan 0.000 0.478 334 D N 0.259 120.695 120.400 0.060 0.000 2.351 334 D HA -0.151 4.382 4.640 -0.177 0.000 0.216 334 D C 0.887 177.212 176.300 0.042 0.000 0.968 334 D CA 0.922 54.952 54.000 0.050 0.000 0.899 334 D CB -0.261 40.564 40.800 0.042 0.000 0.907 334 D HN 0.594 nan 8.370 nan 0.000 0.514 335 D N 0.004 120.428 120.400 0.039 0.000 2.347 335 D HA -0.025 4.509 4.640 -0.177 0.000 0.215 335 D C 1.630 177.946 176.300 0.027 0.000 0.976 335 D CA 0.888 54.906 54.000 0.029 0.000 0.884 335 D CB -0.557 40.257 40.800 0.024 0.000 0.915 335 D HN 0.178 nan 8.370 nan 0.000 0.526 336 G N 0.652 109.472 108.800 0.033 0.000 2.203 336 G HA2 -0.319 3.534 3.960 -0.177 0.000 0.263 336 G HA3 -0.319 3.534 3.960 -0.177 0.000 0.263 336 G C 1.024 175.928 174.900 0.007 0.000 1.012 336 G CA 0.726 45.844 45.100 0.031 0.000 0.749 336 G HN 0.398 nan 8.290 nan 0.000 0.512 337 K N -1.007 119.382 120.400 -0.018 0.000 2.493 337 K HA 0.151 4.365 4.320 -0.177 0.000 0.201 337 K C 1.368 177.888 176.600 -0.132 0.000 1.355 337 K CA 1.441 57.694 56.287 -0.057 0.000 0.953 337 K CB 0.459 32.941 32.500 -0.030 0.000 1.316 337 K HN 0.661 nan 8.250 nan 0.000 0.522 338 T N -1.882 112.620 114.554 -0.086 0.000 2.950 338 T HA 0.480 4.724 4.350 -0.177 0.000 0.288 338 T C -0.377 174.317 174.700 -0.010 0.000 1.035 338 T CA -0.775 61.270 62.100 -0.092 0.000 1.028 338 T CB 1.587 70.450 68.868 -0.008 0.000 1.109 338 T HN -0.054 nan 8.240 nan 0.000 0.514 339 W N 1.345 122.665 121.300 0.034 0.000 2.376 339 W HA 0.354 4.905 4.660 -0.182 0.000 0.322 339 W C 1.557 178.083 176.519 0.012 0.000 1.160 339 W CA -1.106 56.266 57.345 0.045 0.000 1.218 339 W CB 0.922 30.420 29.460 0.062 0.000 1.205 339 W HN 0.921 nan 8.180 nan 0.000 0.559 340 Q N 0.870 120.842 119.800 0.287 0.000 2.181 340 Q HA -0.170 4.064 4.340 -0.177 0.000 0.205 340 Q C 0.357 176.387 176.000 0.049 0.000 0.980 340 Q CA 1.129 57.016 55.803 0.140 0.000 0.862 340 Q CB 0.208 29.024 28.738 0.130 0.000 0.905 340 Q HN 0.315 nan 8.270 nan 0.000 0.429 341 Q N -0.076 119.720 119.800 -0.005 0.000 2.345 341 Q HA 0.221 4.455 4.340 -0.177 0.000 0.268 341 Q C -2.056 173.768 176.000 -0.293 0.000 1.054 341 Q CA -1.994 53.648 55.803 -0.268 0.000 0.835 341 Q CB 1.433 29.788 28.738 -0.639 0.000 1.339 341 Q HN -0.009 nan 8.270 nan 0.000 0.447 342 P HA 0.045 nan 4.420 nan 0.000 0.257 342 P C 0.910 178.029 177.300 -0.301 0.000 1.281 342 P CA 0.249 63.257 63.100 -0.154 0.000 0.826 342 P CB 0.223 31.978 31.700 0.091 0.000 1.237 343 G N 1.429 109.732 108.800 -0.828 0.000 2.529 343 G HA2 -0.296 3.557 3.960 -0.177 0.000 0.219 343 G HA3 -0.296 3.557 3.960 -0.177 0.000 0.219 343 G C 1.647 176.383 174.900 -0.273 0.000 1.177 343 G CA 1.023 45.566 45.100 -0.929 0.000 0.773 343 G HN 0.261 nan 8.290 nan 0.000 0.573 344 S N 0.964 116.580 115.700 -0.141 0.000 2.383 344 S HA 0.066 4.429 4.470 -0.177 0.000 0.227 344 S C 2.743 177.256 174.600 -0.146 0.000 1.026 344 S CA 1.118 59.364 58.200 0.075 0.000 0.981 344 S CB -0.312 63.040 63.200 0.253 0.000 0.818 344 S HN 0.626 nan 8.310 nan 0.000 0.472 345 A N 1.488 124.289 122.820 -0.030 0.000 1.930 345 A HA 0.007 4.221 4.320 -0.177 0.000 0.217 345 A C 2.037 179.620 177.584 -0.002 0.000 1.175 345 A CA 0.980 53.006 52.037 -0.018 0.000 0.627 345 A CB -0.629 18.407 19.000 0.060 0.000 0.815 345 A HN 0.473 nan 8.150 nan 0.000 0.443 346 I N -0.460 120.138 120.570 0.046 0.000 2.142 346 I HA -0.262 3.801 4.170 -0.177 0.000 0.240 346 I C 2.418 178.606 176.117 0.119 0.000 1.078 346 I CA 1.200 62.571 61.300 0.118 0.000 1.343 346 I CB -0.392 37.671 38.000 0.105 0.000 1.046 346 I HN 0.285 nan 8.210 nan 0.000 0.405 347 L N 0.472 121.737 121.223 0.070 0.000 2.042 347 L HA -0.271 3.962 4.340 -0.177 0.000 0.210 347 L C 2.399 179.330 176.870 0.103 0.000 1.076 347 L CA 1.858 56.796 54.840 0.165 0.000 0.749 347 L CB -0.840 41.363 42.059 0.239 0.000 0.893 347 L HN 0.415 nan 8.230 nan 0.000 0.432 348 N N -0.091 118.428 118.700 -0.302 0.000 2.043 348 N HA -0.197 4.436 4.740 -0.177 0.000 0.193 348 N C 1.830 177.325 175.510 -0.025 0.000 1.037 348 N CA 1.717 54.546 53.050 -0.369 0.000 0.851 348 N CB 0.088 38.215 38.487 -0.601 0.000 1.027 348 N HN 0.043 nan 8.380 nan 0.000 0.422 349 V N -0.085 119.841 119.914 0.020 0.000 2.343 349 V HA -0.193 3.821 4.120 -0.177 0.000 0.247 349 V C 1.901 178.066 176.094 0.119 0.000 1.051 349 V CA 1.822 64.163 62.300 0.067 0.000 1.036 349 V CB -0.878 30.995 31.823 0.082 0.000 0.654 349 V HN 0.534 nan 8.190 nan 0.000 0.451 350 W N 0.488 121.791 121.300 0.004 0.000 2.353 350 W HA -0.219 4.333 4.660 -0.180 0.000 0.319 350 W C 2.206 178.710 176.519 -0.025 0.000 1.207 350 W CA 1.864 59.215 57.345 0.010 0.000 1.291 350 W CB -0.601 28.873 29.460 0.023 0.000 1.159 350 W HN 0.186 nan 8.180 nan 0.000 0.478 351 L N 0.932 122.174 121.223 0.031 0.000 2.013 351 L HA -0.225 4.009 4.340 -0.177 0.000 0.212 351 L C 2.384 179.099 176.870 -0.258 0.000 1.073 351 L CA 2.873 57.545 54.840 -0.280 0.000 0.753 351 L CB -1.459 40.645 42.059 0.074 0.000 0.890 351 L HN 0.036 nan 8.230 nan 0.000 0.432 352 T N -1.595 112.906 114.554 -0.088 0.000 2.720 352 T HA -0.220 4.023 4.350 -0.177 0.000 0.268 352 T C 2.099 176.723 174.700 -0.127 0.000 1.037 352 T CA 1.685 63.748 62.100 -0.060 0.000 1.144 352 T CB -0.408 68.458 68.868 -0.002 0.000 0.864 352 T HN 0.468 nan 8.240 nan 0.000 0.444 353 S N 0.240 115.835 115.700 -0.175 0.000 2.368 353 S HA -0.074 4.289 4.470 -0.177 0.000 0.224 353 S C 2.148 176.584 174.600 -0.273 0.000 1.029 353 S CA 0.836 58.926 58.200 -0.183 0.000 0.988 353 S CB -0.321 62.790 63.200 -0.149 0.000 0.838 353 S HN 0.208 nan 8.310 nan 0.000 0.462 354 M N 1.208 120.511 119.600 -0.496 0.000 2.065 354 M HA -0.060 4.314 4.480 -0.177 0.000 0.259 354 M C 2.207 178.315 176.300 -0.320 0.000 1.069 354 M CA 1.444 56.438 55.300 -0.511 0.000 1.110 354 M CB -1.701 30.360 32.600 -0.898 0.000 1.328 354 M HN 0.362 nan 8.290 nan 0.000 0.405 355 L N -0.251 120.811 121.223 -0.268 0.000 2.043 355 L HA -0.263 3.970 4.340 -0.177 0.000 0.212 355 L C 2.608 179.411 176.870 -0.112 0.000 1.075 355 L CA 1.486 56.237 54.840 -0.148 0.000 0.752 355 L CB -0.865 41.156 42.059 -0.063 0.000 0.891 355 L HN 0.364 nan 8.230 nan 0.000 0.432 356 K N 0.470 120.808 120.400 -0.104 0.000 2.103 356 K HA -0.184 4.029 4.320 -0.177 0.000 0.207 356 K C 2.250 178.798 176.600 -0.087 0.000 1.048 356 K CA 1.390 57.633 56.287 -0.073 0.000 0.930 356 K CB 0.060 32.522 32.500 -0.063 0.000 0.716 356 K HN 0.257 nan 8.250 nan 0.000 0.444 357 R N -0.354 120.075 120.500 -0.119 0.000 2.161 357 R HA -0.026 4.208 4.340 -0.177 0.000 0.213 357 R C 2.041 178.250 176.300 -0.152 0.000 1.055 357 R CA 1.558 57.594 56.100 -0.107 0.000 0.996 357 R CB 0.117 30.363 30.300 -0.090 0.000 0.901 357 R HN 0.435 nan 8.270 nan 0.000 0.456 358 T N -2.545 111.876 114.554 -0.223 0.000 3.422 358 T HA 0.074 4.317 4.350 -0.177 0.000 0.192 358 T C 1.867 176.423 174.700 -0.239 0.000 0.857 358 T CA 0.164 62.066 62.100 -0.331 0.000 1.400 358 T CB -0.701 67.820 68.868 -0.578 0.000 1.864 358 T HN -0.147 nan 8.240 nan 0.000 0.415 359 V N 2.219 122.004 119.914 -0.215 0.000 2.282 359 V HA -0.154 3.859 4.120 -0.177 0.000 0.249 359 V C 2.959 178.992 176.094 -0.102 0.000 1.057 359 V CA 1.836 64.035 62.300 -0.168 0.000 1.032 359 V CB -1.129 30.624 31.823 -0.117 0.000 0.645 359 V HN 0.459 nan 8.190 nan 0.000 0.447 360 V N 0.291 120.180 119.914 -0.041 0.000 2.427 360 V HA -0.197 3.816 4.120 -0.177 0.000 0.248 360 V C 2.680 178.755 176.094 -0.033 0.000 1.051 360 V CA 1.819 64.122 62.300 0.006 0.000 1.048 360 V CB -1.077 30.753 31.823 0.012 0.000 0.666 360 V HN 0.563 nan 8.190 nan 0.000 0.456 361 A N -0.103 122.678 122.820 -0.065 0.000 1.969 361 A HA 0.039 4.252 4.320 -0.177 0.000 0.218 361 A C 2.258 179.804 177.584 -0.064 0.000 1.169 361 A CA 1.682 53.682 52.037 -0.062 0.000 0.635 361 A CB -0.448 18.509 19.000 -0.071 0.000 0.810 361 A HN 0.561 nan 8.150 nan 0.000 0.445 362 A N -0.967 121.801 122.820 -0.086 0.000 2.178 362 A HA 0.444 4.657 4.320 -0.177 0.000 0.211 362 A C 0.607 178.143 177.584 -0.080 0.000 1.157 362 A CA 0.334 52.318 52.037 -0.088 0.000 0.780 362 A CB -0.089 18.842 19.000 -0.115 0.000 0.828 362 A HN 0.238 nan 8.150 nan 0.000 0.476 363 V N 2.899 122.774 119.914 -0.066 0.000 2.394 363 V HA 0.285 4.299 4.120 -0.177 0.000 0.282 363 V C -2.288 173.798 176.094 -0.013 0.000 1.031 363 V CA -1.994 60.280 62.300 -0.044 0.000 0.881 363 V CB 1.501 33.322 31.823 -0.004 0.000 0.982 363 V HN 0.274 nan 8.190 nan 0.000 0.451 364 P HA 0.099 nan 4.420 nan 0.000 0.265 364 P C -0.276 177.049 177.300 0.042 0.000 1.193 364 P CA -0.049 63.068 63.100 0.029 0.000 0.765 364 P CB 0.563 32.294 31.700 0.052 0.000 0.823 365 M N 4.924 124.498 119.600 -0.043 0.000 2.245 365 M HA 0.095 4.468 4.480 -0.177 0.000 0.330 365 M C -0.921 175.208 176.300 -0.285 0.000 1.098 365 M CA -1.056 54.152 55.300 -0.153 0.000 1.172 365 M CB 0.137 32.662 32.600 -0.125 0.000 1.467 365 M HN 0.315 nan 8.290 nan 0.000 0.454 366 P HA 0.071 nan 4.420 nan 0.000 0.257 366 P C 0.580 177.455 177.300 -0.708 0.000 1.281 366 P CA 0.604 63.390 63.100 -0.525 0.000 0.826 366 P CB 0.015 31.429 31.700 -0.478 0.000 1.237 367 F N 2.451 122.021 119.950 -0.632 0.000 2.333 367 F HA -0.149 4.271 4.527 -0.180 0.000 0.300 367 F C 2.198 177.568 175.800 -0.718 0.000 1.083 367 F CA 1.361 58.641 58.000 -1.200 0.000 1.395 367 F CB -1.091 37.278 39.000 -1.052 0.000 1.056 367 F HN 0.031 nan 8.300 nan 0.000 0.529 368 D N 1.157 121.456 120.400 -0.169 0.000 2.149 368 D HA -0.234 4.300 4.640 -0.177 0.000 0.198 368 D C 1.548 177.868 176.300 0.035 0.000 0.990 368 D CA 1.292 55.304 54.000 0.022 0.000 0.839 368 D CB -0.707 40.087 40.800 -0.010 0.000 0.948 368 D HN 0.286 nan 8.370 nan 0.000 0.460 369 K N -0.285 120.064 120.400 -0.084 0.000 2.211 369 K HA -0.133 4.081 4.320 -0.177 0.000 0.204 369 K C 1.924 178.585 176.600 0.103 0.000 1.047 369 K CA 1.061 57.351 56.287 0.004 0.000 0.935 369 K CB -0.288 32.206 32.500 -0.011 0.000 0.728 369 K HN 0.247 nan 8.250 nan 0.000 0.452 370 W N -0.105 121.065 121.300 -0.217 0.000 2.424 370 W HA -0.124 4.436 4.660 -0.166 0.000 0.264 370 W C 0.732 176.903 176.519 -0.580 0.000 1.229 370 W CA 0.722 57.784 57.345 -0.471 0.000 1.208 370 W CB -0.624 28.275 29.460 -0.935 0.000 1.127 370 W HN 0.149 nan 8.180 nan 0.000 0.588 371 Y N -0.594 119.853 120.300 0.245 0.000 2.706 371 Y HA 0.107 4.551 4.550 -0.176 0.000 0.255 371 Y C 1.894 177.847 175.900 0.087 0.000 1.163 371 Y CA 0.270 58.465 58.100 0.158 0.000 1.174 371 Y CB -0.493 38.037 38.460 0.117 0.000 1.200 371 Y HN -0.115 nan 8.280 nan 0.000 0.544 372 S N -0.923 114.873 115.700 0.160 0.000 2.503 372 S HA 0.394 4.758 4.470 -0.177 0.000 0.215 372 S C 1.119 175.770 174.600 0.086 0.000 1.003 372 S CA -0.019 58.241 58.200 0.099 0.000 0.910 372 S CB 0.005 63.247 63.200 0.069 0.000 0.790 372 S HN 0.188 nan 8.310 nan 0.000 0.514 373 A N 2.372 125.252 122.820 0.100 0.000 2.488 373 A HA 0.529 4.742 4.320 -0.177 0.000 0.249 373 A C 1.324 178.976 177.584 0.114 0.000 1.083 373 A CA 0.099 52.196 52.037 0.099 0.000 0.768 373 A CB 0.228 19.284 19.000 0.092 0.000 1.017 373 A HN 0.587 nan 8.150 nan 0.000 0.496 374 S N 2.086 117.871 115.700 0.142 0.000 2.496 374 S HA 0.340 4.704 4.470 -0.177 0.000 0.224 374 S C 1.408 176.139 174.600 0.218 0.000 0.996 374 S CA 0.903 59.228 58.200 0.207 0.000 0.927 374 S CB -0.086 63.281 63.200 0.278 0.000 0.774 374 S HN 2.516 nan 8.310 nan 0.000 0.524 375 G N 0.084 108.966 108.800 0.135 0.000 2.175 375 G HA2 -0.280 3.574 3.960 -0.177 0.000 0.244 375 G HA3 -0.280 3.574 3.960 -0.177 0.000 0.244 375 G C 0.350 175.206 174.900 -0.073 0.000 0.982 375 G CA 0.358 45.461 45.100 0.004 0.000 0.641 375 G HN 0.578 nan 8.290 nan 0.000 0.527 376 Y N 0.927 121.277 120.300 0.083 0.000 2.478 376 Y HA 0.409 4.856 4.550 -0.170 0.000 0.261 376 Y C 1.348 177.284 175.900 0.059 0.000 1.127 376 Y CA 0.200 58.353 58.100 0.088 0.000 1.288 376 Y CB 0.383 38.918 38.460 0.124 0.000 1.084 376 Y HN 0.281 nan 8.280 nan 0.000 0.530 377 E N 0.797 121.108 120.200 0.184 0.000 2.465 377 E HA 0.187 4.430 4.350 -0.177 0.000 0.260 377 E C 0.354 176.999 176.600 0.074 0.000 0.980 377 E CA 0.568 57.039 56.400 0.118 0.000 0.927 377 E CB 0.586 30.343 29.700 0.095 0.000 0.934 377 E HN 0.030 nan 8.360 nan 0.000 0.459 378 T N 0.861 115.448 114.554 0.056 0.000 2.739 378 T HA 0.544 4.787 4.350 -0.177 0.000 0.303 378 T C -0.918 173.797 174.700 0.025 0.000 1.389 378 T CA -0.327 61.788 62.100 0.024 0.000 1.001 378 T CB 0.968 69.826 68.868 -0.018 0.000 1.436 378 T HN 0.515 nan 8.240 nan 0.000 0.500 379 T N 0.077 114.643 114.554 0.020 0.000 2.937 379 T HA 0.447 4.690 4.350 -0.177 0.000 0.283 379 T C 1.184 175.892 174.700 0.013 0.000 1.012 379 T CA -0.578 61.535 62.100 0.022 0.000 0.997 379 T CB 1.146 70.035 68.868 0.035 0.000 1.136 379 T HN 0.652 nan 8.240 nan 0.000 0.551 380 Q N -0.097 119.710 119.800 0.011 0.000 2.248 380 Q HA -0.143 4.091 4.340 -0.177 0.000 0.208 380 Q C 1.374 177.388 176.000 0.024 0.000 0.984 380 Q CA 1.666 57.472 55.803 0.005 0.000 0.875 380 Q CB -0.128 28.608 28.738 -0.004 0.000 0.910 380 Q HN 0.611 nan 8.270 nan 0.000 0.433 381 D N -0.701 119.722 120.400 0.039 0.000 2.347 381 D HA 0.078 4.612 4.640 -0.177 0.000 0.215 381 D C 0.778 177.112 176.300 0.058 0.000 0.976 381 D CA 1.073 55.114 54.000 0.068 0.000 0.884 381 D CB 0.377 41.221 40.800 0.074 0.000 0.915 381 D HN 0.311 nan 8.370 nan 0.000 0.526 382 G N 1.011 109.823 108.800 0.020 0.000 2.661 382 G HA2 -0.166 3.687 3.960 -0.177 0.000 0.685 382 G HA3 -0.166 3.687 3.960 -0.177 0.000 0.685 382 G C -2.782 172.098 174.900 -0.034 0.000 1.298 382 G CA -1.192 43.888 45.100 -0.034 0.000 0.855 382 G HN -0.105 nan 8.290 nan 0.000 0.560 383 P HA 0.147 nan 4.420 nan 0.000 0.265 383 P C 1.396 178.820 177.300 0.206 0.000 1.187 383 P CA 0.933 64.019 63.100 -0.024 0.000 0.766 383 P CB 0.505 32.074 31.700 -0.218 0.000 0.820 384 T N -0.358 114.317 114.554 0.202 0.000 3.023 384 T HA 0.198 4.441 4.350 -0.177 0.000 0.266 384 T C 0.970 175.835 174.700 0.275 0.000 1.093 384 T CA 0.881 63.119 62.100 0.230 0.000 1.129 384 T CB -0.304 68.669 68.868 0.174 0.000 0.899 384 T HN 0.485 nan 8.240 nan 0.000 0.491 385 G N 1.054 110.041 108.800 0.311 0.000 3.107 385 G HA2 0.520 4.374 3.960 -0.177 0.000 0.233 385 G HA3 0.520 4.374 3.960 -0.177 0.000 0.233 385 G C -0.601 174.550 174.900 0.420 0.000 1.168 385 G CA -0.179 45.052 45.100 0.220 0.000 0.801 385 G HN 0.511 nan 8.290 nan 0.000 0.605 386 S N -0.754 115.120 115.700 0.290 0.000 2.614 386 S HA 0.598 4.961 4.470 -0.177 0.000 0.265 386 S C -0.347 174.431 174.600 0.296 0.000 1.303 386 S CA -0.342 58.097 58.200 0.398 0.000 1.000 386 S CB 1.137 64.541 63.200 0.340 0.000 0.935 386 S HN 0.392 nan 8.310 nan 0.000 0.551 387 L N 2.732 124.136 121.223 0.301 0.000 2.312 387 L HA 0.615 4.849 4.340 -0.177 0.000 0.281 387 L C 0.201 177.035 176.870 -0.060 0.000 1.070 387 L CA 0.186 55.083 54.840 0.095 0.000 0.805 387 L CB 1.034 43.159 42.059 0.109 0.000 1.174 387 L HN 0.903 nan 8.230 nan 0.000 0.434 388 N N 1.837 120.457 118.700 -0.132 0.000 2.525 388 N HA 0.459 5.093 4.740 -0.177 0.000 0.270 388 N C -0.999 174.391 175.510 -0.199 0.000 1.321 388 N CA -0.627 52.287 53.050 -0.226 0.000 0.797 388 N CB 1.614 39.984 38.487 -0.193 0.000 1.529 388 N HN 0.376 nan 8.380 nan 0.000 0.491 389 I N 1.450 121.893 120.570 -0.211 0.000 2.598 389 I HA 0.045 4.109 4.170 -0.177 0.000 0.284 389 I C 1.084 177.155 176.117 -0.077 0.000 1.140 389 I CA -0.110 61.117 61.300 -0.122 0.000 1.420 389 I CB 0.410 38.324 38.000 -0.144 0.000 1.387 389 I HN 0.488 nan 8.210 nan 0.000 0.553 390 S N 5.131 120.832 115.700 0.002 0.000 2.593 390 S HA 0.078 4.442 4.470 -0.177 0.000 0.269 390 S C 1.064 175.699 174.600 0.059 0.000 1.334 390 S CA -0.722 57.495 58.200 0.029 0.000 1.015 390 S CB 1.698 64.945 63.200 0.078 0.000 0.912 390 S HN 0.534 nan 8.310 nan 0.000 0.541 391 V N 3.154 123.108 119.914 0.068 0.000 2.332 391 V HA -0.029 3.985 4.120 -0.177 0.000 0.248 391 V C 2.295 178.538 176.094 0.248 0.000 1.055 391 V CA 2.716 65.093 62.300 0.129 0.000 1.038 391 V CB -1.483 30.439 31.823 0.166 0.000 0.651 391 V HN 1.091 nan 8.190 nan 0.000 0.450 392 G N -0.991 107.982 108.800 0.288 0.000 2.418 392 G HA2 -0.205 3.649 3.960 -0.177 0.000 0.217 392 G HA3 -0.205 3.649 3.960 -0.177 0.000 0.217 392 G C 1.768 176.790 174.900 0.204 0.000 1.158 392 G CA 0.974 46.249 45.100 0.292 0.000 0.771 392 G HN 0.754 nan 8.290 nan 0.000 0.545 393 A N 0.732 123.678 122.820 0.210 0.000 1.933 393 A HA 0.007 4.221 4.320 -0.177 0.000 0.218 393 A C 2.297 180.110 177.584 0.381 0.000 1.175 393 A CA 1.899 54.130 52.037 0.324 0.000 0.628 393 A CB -0.308 18.900 19.000 0.347 0.000 0.814 393 A HN 0.384 nan 8.150 nan 0.000 0.444 394 K N -0.539 119.994 120.400 0.222 0.000 2.097 394 K HA 0.014 4.228 4.320 -0.177 0.000 0.205 394 K C 1.729 178.459 176.600 0.217 0.000 1.050 394 K CA 1.323 57.717 56.287 0.177 0.000 0.938 394 K CB -0.282 32.259 32.500 0.069 0.000 0.718 394 K HN 0.551 nan 8.250 nan 0.000 0.442 395 I N 0.782 121.459 120.570 0.177 0.000 2.286 395 I HA -0.242 3.821 4.170 -0.177 0.000 0.245 395 I C 2.276 178.476 176.117 0.137 0.000 1.104 395 I CA 0.546 61.916 61.300 0.116 0.000 1.397 395 I CB -0.192 37.827 38.000 0.031 0.000 1.072 395 I HN 0.089 nan 8.210 nan 0.000 0.417 396 L N 0.383 121.716 121.223 0.184 0.000 2.042 396 L HA -0.279 3.955 4.340 -0.177 0.000 0.210 396 L C 2.512 179.615 176.870 0.389 0.000 1.076 396 L CA 1.934 56.903 54.840 0.215 0.000 0.749 396 L CB -0.957 41.217 42.059 0.191 0.000 0.893 396 L HN 0.233 nan 8.230 nan 0.000 0.432 397 Y N 0.523 121.029 120.300 0.342 0.000 2.165 397 Y HA -0.230 4.216 4.550 -0.174 0.000 0.286 397 Y C 2.419 178.406 175.900 0.146 0.000 1.155 397 Y CA 2.047 60.285 58.100 0.229 0.000 1.164 397 Y CB -0.146 38.317 38.460 0.005 0.000 0.978 397 Y HN 0.306 nan 8.280 nan 0.000 0.513 398 E N 0.224 120.484 120.200 0.100 0.000 2.118 398 E HA -0.212 4.031 4.350 -0.177 0.000 0.195 398 E C 2.393 178.989 176.600 -0.006 0.000 0.992 398 E CA 1.165 57.563 56.400 -0.004 0.000 0.804 398 E CB -0.707 29.034 29.700 0.067 0.000 0.741 398 E HN 0.585 nan 8.360 nan 0.000 0.458 399 A N 1.196 124.066 122.820 0.083 0.000 1.898 399 A HA -0.117 4.097 4.320 -0.177 0.000 0.216 399 A C 2.456 180.171 177.584 0.219 0.000 1.181 399 A CA 1.675 53.808 52.037 0.161 0.000 0.620 399 A CB -0.575 18.532 19.000 0.179 0.000 0.819 399 A HN 0.211 nan 8.150 nan 0.000 0.442 400 V N -3.236 116.802 119.914 0.207 0.000 3.461 400 V HA -0.051 3.962 4.120 -0.177 0.000 0.267 400 V C 1.690 177.765 176.094 -0.032 0.000 1.186 400 V CA 1.381 63.771 62.300 0.150 0.000 1.154 400 V CB -0.568 31.425 31.823 0.283 0.000 0.802 400 V HN 0.423 nan 8.190 nan 0.000 0.474 401 Q N 1.121 120.827 119.800 -0.156 0.000 2.378 401 Q HA 0.191 4.425 4.340 -0.177 0.000 0.205 401 Q C 1.780 177.725 176.000 -0.091 0.000 0.954 401 Q CA 1.038 56.714 55.803 -0.211 0.000 0.901 401 Q CB 0.001 28.537 28.738 -0.337 0.000 0.981 401 Q HN 0.901 nan 8.270 nan 0.000 0.483 402 G N 1.810 110.587 108.800 -0.039 0.000 2.591 402 G HA2 -0.411 3.442 3.960 -0.177 0.000 0.298 402 G HA3 -0.411 3.442 3.960 -0.177 0.000 0.298 402 G C 0.307 175.198 174.900 -0.016 0.000 1.195 402 G CA 0.625 45.716 45.100 -0.015 0.000 0.989 402 G HN 0.421 nan 8.290 nan 0.000 0.551 403 D N 0.622 121.013 120.400 -0.016 0.000 2.347 403 D HA 0.185 4.718 4.640 -0.177 0.000 0.215 403 D C 1.974 178.265 176.300 -0.014 0.000 0.976 403 D CA 1.104 55.098 54.000 -0.010 0.000 0.884 403 D CB 0.076 40.871 40.800 -0.007 0.000 0.915 403 D HN 0.306 nan 8.370 nan 0.000 0.526 404 K N 0.656 121.040 120.400 -0.027 0.000 2.504 404 K HA 0.062 4.276 4.320 -0.177 0.000 0.195 404 K C 0.155 176.739 176.600 -0.028 0.000 1.036 404 K CA 0.050 56.321 56.287 -0.027 0.000 0.984 404 K CB 0.014 32.490 32.500 -0.040 0.000 0.788 404 K HN 0.026 nan 8.250 nan 0.000 0.488 405 S N 0.704 116.385 115.700 -0.031 0.000 2.499 405 S HA 0.314 4.678 4.470 -0.177 0.000 0.279 405 S C -1.819 172.784 174.600 0.006 0.000 1.219 405 S CA -1.458 56.732 58.200 -0.017 0.000 1.062 405 S CB 0.968 64.151 63.200 -0.028 0.000 0.978 405 S HN 0.140 nan 8.310 nan 0.000 0.489 406 P HA 0.205 nan 4.420 nan 0.000 0.249 406 P C -0.273 177.042 177.300 0.026 0.000 1.229 406 P CA 0.019 63.133 63.100 0.023 0.000 0.788 406 P CB 0.012 31.730 31.700 0.031 0.000 1.072 407 I N 2.560 123.146 120.570 0.027 0.000 2.301 407 I HA 0.278 4.341 4.170 -0.177 0.000 0.292 407 I C -2.308 173.820 176.117 0.019 0.000 1.046 407 I CA -3.401 57.915 61.300 0.027 0.000 1.282 407 I CB 0.275 38.295 38.000 0.035 0.000 1.409 407 I HN -0.227 nan 8.210 nan 0.000 0.484 408 P HA -0.004 nan 4.420 nan 0.000 0.261 408 P C -0.291 177.014 177.300 0.008 0.000 1.183 408 P CA 0.008 63.115 63.100 0.012 0.000 0.761 408 P CB 0.321 32.027 31.700 0.010 0.000 0.785 409 Q N 2.979 122.785 119.800 0.011 0.000 3.027 409 Q HA 0.186 4.420 4.340 -0.177 0.000 0.260 409 Q C 1.406 177.408 176.000 0.003 0.000 1.379 409 Q CA -0.212 55.596 55.803 0.009 0.000 1.038 409 Q CB 0.313 29.066 28.738 0.025 0.000 1.578 409 Q HN 0.481 nan 8.270 nan 0.000 0.571 410 A N 1.764 124.581 122.820 -0.006 0.000 1.927 410 A HA -0.132 4.081 4.320 -0.177 0.000 0.220 410 A C 1.146 178.723 177.584 -0.012 0.000 1.185 410 A CA 1.853 53.885 52.037 -0.009 0.000 0.639 410 A CB -0.126 18.864 19.000 -0.016 0.000 0.820 410 A HN 0.442 nan 8.150 nan 0.000 0.451 411 V N -2.736 117.166 119.914 -0.020 0.000 2.680 411 V HA 0.601 4.615 4.120 -0.177 0.000 0.309 411 V C -0.936 175.149 176.094 -0.016 0.000 1.052 411 V CA -1.051 61.236 62.300 -0.022 0.000 0.908 411 V CB 1.768 33.566 31.823 -0.041 0.000 1.001 411 V HN 0.209 nan 8.190 nan 0.000 0.431 412 D N 2.926 123.328 120.400 0.003 0.000 2.352 412 D HA 0.289 4.823 4.640 -0.177 0.000 0.245 412 D C 1.094 177.387 176.300 -0.013 0.000 1.224 412 D CA -0.055 53.967 54.000 0.036 0.000 0.879 412 D CB 0.944 41.787 40.800 0.071 0.000 1.057 412 D HN 0.613 nan 8.370 nan 0.000 0.491 413 L N 2.838 124.006 121.223 -0.092 0.000 2.261 413 L HA -0.152 4.082 4.340 -0.177 0.000 0.216 413 L C 1.203 177.845 176.870 -0.380 0.000 1.114 413 L CA 0.752 55.422 54.840 -0.284 0.000 0.777 413 L CB -0.369 41.420 42.059 -0.450 0.000 0.910 413 L HN 0.444 nan 8.230 nan 0.000 0.440 414 F N -0.130 119.811 119.950 -0.014 0.000 2.660 414 F HA 0.348 4.769 4.527 -0.177 0.000 0.302 414 F C 1.501 177.295 175.800 -0.009 0.000 1.103 414 F CA 0.005 57.999 58.000 -0.010 0.000 1.340 414 F CB -0.433 38.567 39.000 0.001 0.000 1.048 414 F HN 0.018 nan 8.300 nan 0.000 0.551 415 A N 0.523 123.398 122.820 0.091 0.000 2.415 415 A HA 0.011 4.224 4.320 -0.177 0.000 0.292 415 A C 1.856 179.483 177.584 0.071 0.000 1.452 415 A CA 0.952 53.022 52.037 0.055 0.000 0.750 415 A CB -1.850 17.165 19.000 0.025 0.000 1.099 415 A HN 1.414 nan 8.150 nan 0.000 0.391 416 G N -1.233 107.616 108.800 0.082 0.000 2.270 416 G HA2 -0.365 3.488 3.960 -0.177 0.000 0.268 416 G HA3 -0.365 3.488 3.960 -0.177 0.000 0.268 416 G C 0.361 175.296 174.900 0.060 0.000 0.982 416 G CA 1.334 46.470 45.100 0.059 0.000 0.628 416 G HN 1.109 nan 8.290 nan 0.000 0.544 417 K N 1.074 121.527 120.400 0.088 0.000 2.202 417 K HA 0.403 4.616 4.320 -0.177 0.000 0.264 417 K C -2.382 174.238 176.600 0.033 0.000 1.010 417 K CA -1.667 54.662 56.287 0.070 0.000 0.940 417 K CB 0.614 33.172 32.500 0.096 0.000 0.983 417 K HN 0.006 nan 8.250 nan 0.000 0.475 418 P HA -0.036 nan 4.420 nan 0.000 0.267 418 P C 0.179 177.390 177.300 -0.148 0.000 1.205 418 P CA 0.180 63.241 63.100 -0.065 0.000 0.765 418 P CB 0.658 32.335 31.700 -0.038 0.000 0.828 419 Q N 2.965 122.567 119.800 -0.329 0.000 2.135 419 Q HA -0.302 3.932 4.340 -0.177 0.000 0.204 419 Q C 1.949 177.769 176.000 -0.299 0.000 0.981 419 Q CA 1.664 57.060 55.803 -0.679 0.000 0.856 419 Q CB -0.081 28.195 28.738 -0.771 0.000 0.902 419 Q HN 0.511 nan 8.270 nan 0.000 0.425 420 Q N 0.244 119.955 119.800 -0.149 0.000 2.084 420 Q HA -0.262 3.972 4.340 -0.177 0.000 0.202 420 Q C 1.926 177.930 176.000 0.008 0.000 0.978 420 Q CA 1.741 57.517 55.803 -0.044 0.000 0.844 420 Q CB -0.126 28.592 28.738 -0.033 0.000 0.898 420 Q HN 0.483 nan 8.270 nan 0.000 0.426 421 E N -0.539 119.661 120.200 -0.001 0.000 2.058 421 E HA -0.191 4.053 4.350 -0.177 0.000 0.194 421 E C 1.946 178.590 176.600 0.073 0.000 0.997 421 E CA 1.644 58.065 56.400 0.034 0.000 0.801 421 E CB 0.075 29.791 29.700 0.027 0.000 0.746 421 E HN 0.320 nan 8.360 nan 0.000 0.450 422 V N 0.530 120.501 119.914 0.095 0.000 2.358 422 V HA -0.215 3.799 4.120 -0.177 0.000 0.246 422 V C 2.455 178.656 176.094 0.179 0.000 1.047 422 V CA 1.303 63.700 62.300 0.162 0.000 1.035 422 V CB -0.212 31.811 31.823 0.334 0.000 0.658 422 V HN 0.200 nan 8.190 nan 0.000 0.452 423 V N -0.198 119.843 119.914 0.213 0.000 2.343 423 V HA -0.260 3.754 4.120 -0.177 0.000 0.247 423 V C 2.302 178.605 176.094 0.349 0.000 1.051 423 V CA 1.949 64.466 62.300 0.362 0.000 1.036 423 V CB -0.497 31.531 31.823 0.341 0.000 0.654 423 V HN 0.439 nan 8.190 nan 0.000 0.451 424 L N -0.117 121.225 121.223 0.198 0.000 2.056 424 L HA -0.125 4.108 4.340 -0.177 0.000 0.207 424 L C 2.717 179.682 176.870 0.160 0.000 1.078 424 L CA 1.501 56.435 54.840 0.156 0.000 0.749 424 L CB -0.752 41.360 42.059 0.088 0.000 0.901 424 L HN 0.362 nan 8.230 nan 0.000 0.433 425 A N -0.056 122.843 122.820 0.133 0.000 1.972 425 A HA -0.158 4.055 4.320 -0.177 0.000 0.219 425 A C 2.473 180.132 177.584 0.124 0.000 1.169 425 A CA 1.687 53.789 52.037 0.109 0.000 0.635 425 A CB -0.571 18.476 19.000 0.078 0.000 0.810 425 A HN 0.417 nan 8.150 nan 0.000 0.446 426 A N -0.527 122.376 122.820 0.138 0.000 1.968 426 A HA 0.087 4.300 4.320 -0.177 0.000 0.217 426 A C 2.090 179.866 177.584 0.321 0.000 1.169 426 A CA 1.209 53.306 52.037 0.101 0.000 0.638 426 A CB -0.461 18.425 19.000 -0.190 0.000 0.812 426 A HN 0.453 nan 8.150 nan 0.000 0.446 427 L N -0.800 120.683 121.223 0.433 0.000 2.201 427 L HA -0.151 4.083 4.340 -0.177 0.000 0.212 427 L C 2.572 179.617 176.870 0.290 0.000 1.105 427 L CA 1.514 56.583 54.840 0.382 0.000 0.775 427 L CB -0.279 41.925 42.059 0.242 0.000 0.913 427 L HN 0.597 nan 8.230 nan 0.000 0.440 428 E N 0.203 120.541 120.200 0.230 0.000 2.047 428 E HA -0.228 4.016 4.350 -0.177 0.000 0.191 428 E C 1.558 178.294 176.600 0.227 0.000 0.987 428 E CA 1.318 57.847 56.400 0.216 0.000 0.799 428 E CB 0.177 29.967 29.700 0.150 0.000 0.752 428 E HN 0.410 nan 8.360 nan 0.000 0.449 429 D N -0.013 120.491 120.400 0.173 0.000 2.104 429 D HA -0.140 4.394 4.640 -0.177 0.000 0.194 429 D C 1.962 178.353 176.300 0.152 0.000 0.994 429 D CA 1.677 55.753 54.000 0.127 0.000 0.830 429 D CB -0.566 40.281 40.800 0.079 0.000 0.959 429 D HN 0.197 nan 8.370 nan 0.000 0.452 430 T N 0.483 115.169 114.554 0.220 0.000 2.684 430 T HA -0.177 4.067 4.350 -0.177 0.000 0.267 430 T C 1.641 176.503 174.700 0.271 0.000 1.036 430 T CA 0.980 63.225 62.100 0.241 0.000 1.148 430 T CB -0.361 68.702 68.868 0.326 0.000 0.863 430 T HN 0.387 nan 8.240 nan 0.000 0.436 431 W N 2.115 123.511 121.300 0.160 0.000 2.358 431 W HA -0.107 4.447 4.660 -0.178 0.000 0.303 431 W C 2.197 178.800 176.519 0.140 0.000 1.208 431 W CA 1.259 58.714 57.345 0.183 0.000 1.274 431 W CB -0.166 29.381 29.460 0.145 0.000 1.138 431 W HN 0.216 nan 8.180 nan 0.000 0.515 432 E N 0.150 120.394 120.200 0.073 0.000 2.031 432 E HA -0.181 4.062 4.350 -0.177 0.000 0.193 432 E C 2.006 178.514 176.600 -0.152 0.000 0.994 432 E CA 2.282 58.643 56.400 -0.065 0.000 0.800 432 E CB -0.608 29.124 29.700 0.055 0.000 0.752 432 E HN 0.106 nan 8.360 nan 0.000 0.447 433 T N 1.893 116.398 114.554 -0.081 0.000 2.652 433 T HA -0.139 4.104 4.350 -0.177 0.000 0.267 433 T C 2.086 176.656 174.700 -0.216 0.000 1.039 433 T CA 1.507 63.538 62.100 -0.116 0.000 1.153 433 T CB -0.239 68.598 68.868 -0.052 0.000 0.863 433 T HN 0.134 nan 8.240 nan 0.000 0.428 434 L N 1.140 122.233 121.223 -0.217 0.000 2.072 434 L HA -0.054 4.180 4.340 -0.177 0.000 0.205 434 L C 2.976 179.488 176.870 -0.596 0.000 1.079 434 L CA 1.376 55.993 54.840 -0.373 0.000 0.752 434 L CB -0.702 41.203 42.059 -0.258 0.000 0.906 434 L HN 0.378 nan 8.230 nan 0.000 0.436 435 S N -0.035 115.294 115.700 -0.618 0.000 2.382 435 S HA -0.276 4.087 4.470 -0.177 0.000 0.228 435 S C 2.016 176.367 174.600 -0.415 0.000 1.027 435 S CA 1.371 59.186 58.200 -0.641 0.000 0.991 435 S CB -0.367 62.059 63.200 -1.290 0.000 0.823 435 S HN 0.340 nan 8.310 nan 0.000 0.469 436 K N 1.130 121.305 120.400 -0.375 0.000 2.211 436 K HA -0.023 4.190 4.320 -0.177 0.000 0.203 436 K C 2.505 178.920 176.600 -0.307 0.000 1.050 436 K CA 0.957 57.084 56.287 -0.266 0.000 0.945 436 K CB -0.094 32.281 32.500 -0.209 0.000 0.732 436 K HN 0.503 nan 8.250 nan 0.000 0.451 437 R N -1.100 119.129 120.500 -0.451 0.000 2.128 437 R HA -0.024 4.209 4.340 -0.177 0.000 0.211 437 R C 0.877 176.739 176.300 -0.729 0.000 1.067 437 R CA 0.802 56.530 56.100 -0.620 0.000 1.010 437 R CB 0.197 29.994 30.300 -0.838 0.000 0.922 437 R HN 0.169 nan 8.270 nan 0.000 0.457 438 Y N -0.598 119.385 120.300 -0.529 0.000 2.445 438 Y HA 0.410 4.853 4.550 -0.178 0.000 0.247 438 Y C 0.731 176.482 175.900 -0.248 0.000 1.129 438 Y CA 0.376 58.140 58.100 -0.560 0.000 1.251 438 Y CB 1.402 39.085 38.460 -1.295 0.000 1.176 438 Y HN 0.327 nan 8.280 nan 0.000 0.522 439 G N 0.691 109.464 108.800 -0.045 0.000 2.655 439 G HA2 -0.248 3.605 3.960 -0.177 0.000 0.680 439 G HA3 -0.248 3.605 3.960 -0.177 0.000 0.680 439 G C -0.069 175.002 174.900 0.285 0.000 1.302 439 G CA -0.314 44.854 45.100 0.114 0.000 0.872 439 G HN 0.144 nan 8.290 nan 0.000 0.540 440 N N 0.336 119.195 118.700 0.265 0.000 2.280 440 N HA 0.050 4.683 4.740 -0.177 0.000 0.192 440 N C 0.620 176.357 175.510 0.379 0.000 1.109 440 N CA 0.249 53.520 53.050 0.368 0.000 0.855 440 N CB 0.220 38.917 38.487 0.351 0.000 0.974 440 N HN 0.511 nan 8.380 nan 0.000 0.482 441 N N 1.143 120.020 118.700 0.295 0.000 2.645 441 N HA 0.100 4.733 4.740 -0.177 0.000 0.233 441 N C 0.956 176.411 175.510 -0.092 0.000 1.058 441 N CA -0.151 52.971 53.050 0.121 0.000 0.942 441 N CB 0.568 39.122 38.487 0.112 0.000 1.210 441 N HN -0.274 nan 8.380 nan 0.000 0.512 442 V N 2.060 121.695 119.914 -0.465 0.000 2.392 442 V HA -0.259 3.755 4.120 -0.177 0.000 0.249 442 V C 2.184 177.862 176.094 -0.694 0.000 1.059 442 V CA 2.273 63.795 62.300 -1.296 0.000 1.051 442 V CB -0.824 30.409 31.823 -0.983 0.000 0.658 442 V HN 0.817 nan 8.190 nan 0.000 0.455 443 S N 1.969 117.479 115.700 -0.316 0.000 2.537 443 S HA -0.144 4.220 4.470 -0.177 0.000 0.240 443 S C 1.249 175.809 174.600 -0.067 0.000 0.981 443 S CA 1.285 59.386 58.200 -0.165 0.000 0.948 443 S CB -0.614 62.526 63.200 -0.101 0.000 0.759 443 S HN 0.850 nan 8.310 nan 0.000 0.531 444 N N -1.078 117.620 118.700 -0.003 0.000 2.238 444 N HA 0.131 4.764 4.740 -0.177 0.000 0.235 444 N C -0.998 174.639 175.510 0.212 0.000 1.209 444 N CA -0.828 52.277 53.050 0.092 0.000 0.879 444 N CB -0.648 37.899 38.487 0.101 0.000 1.136 444 N HN 0.289 nan 8.380 nan 0.000 0.517 445 W N 1.930 123.172 121.300 -0.096 0.000 2.397 445 W HA 0.263 4.816 4.660 -0.178 0.000 0.327 445 W C 0.274 176.641 176.519 -0.254 0.000 1.421 445 W CA -0.660 56.542 57.345 -0.237 0.000 1.288 445 W CB 0.249 29.500 29.460 -0.349 0.000 1.312 445 W HN -0.049 nan 8.180 nan 0.000 0.559 446 K N 3.007 123.369 120.400 -0.064 0.000 2.423 446 K HA 0.194 4.408 4.320 -0.177 0.000 0.234 446 K C 0.263 176.783 176.600 -0.134 0.000 1.051 446 K CA -0.315 55.945 56.287 -0.045 0.000 1.021 446 K CB 0.553 33.070 32.500 0.028 0.000 1.474 446 K HN 0.315 nan 8.250 nan 0.000 0.474 447 T N 0.073 114.509 114.554 -0.197 0.000 2.897 447 T HA 0.260 4.503 4.350 -0.177 0.000 0.294 447 T C -2.102 172.586 174.700 -0.021 0.000 1.004 447 T CA -1.942 60.069 62.100 -0.148 0.000 1.106 447 T CB 0.766 69.568 68.868 -0.110 0.000 0.949 447 T HN 0.222 nan 8.240 nan 0.000 0.520 448 P HA 0.279 nan 4.420 nan 0.000 0.267 448 P C -0.424 176.612 177.300 -0.439 0.000 1.205 448 P CA -0.278 62.731 63.100 -0.153 0.000 0.765 448 P CB 0.363 32.017 31.700 -0.077 0.000 0.828 449 A N 5.038 127.395 122.820 -0.771 0.000 2.302 449 A HA 0.516 4.730 4.320 -0.177 0.000 0.285 449 A C 0.612 177.682 177.584 -0.856 0.000 1.105 449 A CA -0.752 50.274 52.037 -1.685 0.000 0.816 449 A CB 0.125 18.153 19.000 -1.619 0.000 1.067 449 A HN 0.533 nan 8.150 nan 0.000 0.489 450 M N 1.475 120.641 119.600 -0.723 0.000 2.233 450 M HA 0.413 4.787 4.480 -0.177 0.000 0.350 450 M C 0.541 176.818 176.300 -0.040 0.000 1.176 450 M CA 0.120 55.312 55.300 -0.180 0.000 1.150 450 M CB 0.997 33.585 32.600 -0.020 0.000 1.530 450 M HN 0.798 nan 8.290 nan 0.000 0.459 451 A N 3.435 126.251 122.820 -0.007 0.000 2.263 451 A HA 0.924 5.138 4.320 -0.177 0.000 0.318 451 A C -1.136 176.459 177.584 0.019 0.000 1.111 451 A CA -0.774 51.277 52.037 0.023 0.000 0.901 451 A CB 1.088 20.192 19.000 0.172 0.000 1.280 451 A HN 0.872 nan 8.150 nan 0.000 0.503 452 L N -0.610 120.528 121.223 -0.143 0.000 2.401 452 L HA 0.716 4.950 4.340 -0.177 0.000 0.266 452 L C -1.125 175.604 176.870 -0.235 0.000 0.991 452 L CA -0.153 54.524 54.840 -0.273 0.000 0.818 452 L CB 2.497 44.219 42.059 -0.561 0.000 1.321 452 L HN 0.682 nan 8.230 nan 0.000 0.413 453 T N 3.756 118.195 114.554 -0.191 0.000 2.881 453 T HA 0.465 4.709 4.350 -0.177 0.000 0.291 453 T C -0.860 173.813 174.700 -0.043 0.000 0.990 453 T CA -0.162 61.943 62.100 0.009 0.000 0.976 453 T CB 0.652 69.585 68.868 0.109 0.000 0.970 453 T HN 0.228 nan 8.240 nan 0.000 0.438 454 F N 3.301 123.253 119.950 0.003 0.000 2.434 454 F HA 0.366 4.792 4.527 -0.169 0.000 0.358 454 F C 1.334 177.173 175.800 0.064 0.000 1.136 454 F CA -0.757 57.265 58.000 0.038 0.000 1.157 454 F CB 0.222 39.225 39.000 0.007 0.000 1.167 454 F HN 0.199 nan 8.300 nan 0.000 0.539 455 R N 1.591 122.195 120.500 0.173 0.000 2.459 455 R HA 0.509 4.742 4.340 -0.177 0.000 0.281 455 R C 0.901 177.382 176.300 0.301 0.000 1.050 455 R CA -0.191 56.039 56.100 0.216 0.000 1.055 455 R CB 0.984 31.399 30.300 0.193 0.000 1.045 455 R HN 0.753 nan 8.270 nan 0.000 0.495 456 A N 2.438 125.401 122.820 0.238 0.000 2.169 456 A HA 0.021 4.234 4.320 -0.177 0.000 0.212 456 A C 0.217 177.929 177.584 0.214 0.000 1.153 456 A CA 0.484 52.647 52.037 0.209 0.000 0.756 456 A CB -0.046 19.047 19.000 0.155 0.000 0.813 456 A HN 0.567 nan 8.150 nan 0.000 0.471 457 N N 1.594 120.442 118.700 0.248 0.000 2.456 457 N HA 0.254 4.888 4.740 -0.177 0.000 0.288 457 N C -0.385 175.311 175.510 0.310 0.000 1.059 457 N CA -0.402 52.784 53.050 0.227 0.000 0.946 457 N CB 0.987 39.593 38.487 0.198 0.000 1.150 457 N HN 0.574 nan 8.380 nan 0.000 0.479 458 N N 0.486 119.289 118.700 0.172 0.000 2.294 458 N HA 0.005 4.639 4.740 -0.177 0.000 0.248 458 N C 1.046 176.569 175.510 0.022 0.000 1.300 458 N CA -0.405 52.640 53.050 -0.008 0.000 0.925 458 N CB 0.035 38.554 38.487 0.052 0.000 1.188 458 N HN 0.544 nan 8.380 nan 0.000 0.512 459 F N -2.201 117.643 119.950 -0.176 0.000 2.250 459 F HA 0.073 4.550 4.527 -0.083 0.000 0.301 459 F C 1.404 177.234 175.800 0.050 0.000 1.077 459 F CA 0.468 58.479 58.000 0.019 0.000 1.348 459 F CB -0.797 38.170 39.000 -0.055 0.000 1.040 459 F HN 0.289 nan 8.300 nan 0.000 0.509 460 F N 1.558 121.105 119.950 -0.673 0.000 2.333 460 F HA 0.156 4.596 4.527 -0.145 0.000 0.300 460 F C 2.245 177.992 175.800 -0.088 0.000 1.083 460 F CA 1.236 59.003 58.000 -0.389 0.000 1.395 460 F CB -0.722 38.004 39.000 -0.458 0.000 1.056 460 F HN 0.289 nan 8.300 nan 0.000 0.529 461 G N 0.007 108.901 108.800 0.156 0.000 2.141 461 G HA2 -0.217 3.637 3.960 -0.177 0.000 0.231 461 G HA3 -0.217 3.637 3.960 -0.177 0.000 0.231 461 G C -0.205 174.765 174.900 0.116 0.000 0.984 461 G CA -0.052 45.140 45.100 0.153 0.000 0.660 461 G HN 0.161 nan 8.290 nan 0.000 0.525 462 V N 1.131 121.105 119.914 0.101 0.000 2.427 462 V HA 0.485 4.498 4.120 -0.177 0.000 0.286 462 V C -1.783 174.353 176.094 0.070 0.000 1.034 462 V CA -1.957 60.374 62.300 0.051 0.000 0.893 462 V CB 1.784 33.591 31.823 -0.026 0.000 0.982 462 V HN 0.060 nan 8.190 nan 0.000 0.452 463 P HA 0.041 nan 4.420 nan 0.000 0.261 463 P C 0.048 177.390 177.300 0.070 0.000 1.183 463 P CA 0.335 63.481 63.100 0.076 0.000 0.761 463 P CB 0.169 31.904 31.700 0.059 0.000 0.785 464 Q N 2.841 122.698 119.800 0.095 0.000 2.171 464 Q HA 0.595 4.828 4.340 -0.177 0.000 0.218 464 Q C -0.053 176.003 176.000 0.093 0.000 0.822 464 Q CA -0.501 55.354 55.803 0.088 0.000 0.987 464 Q CB 0.789 29.585 28.738 0.097 0.000 1.144 464 Q HN 0.316 nan 8.270 nan 0.000 0.494 465 A N 0.353 123.232 122.820 0.098 0.000 2.586 465 A HA 0.768 4.982 4.320 -0.177 0.000 0.291 465 A C -1.326 176.312 177.584 0.090 0.000 1.062 465 A CA -0.508 51.590 52.037 0.101 0.000 0.666 465 A CB 0.434 19.510 19.000 0.126 0.000 1.281 465 A HN 0.328 nan 8.150 nan 0.000 0.421 466 A N 0.013 122.881 122.820 0.080 0.000 2.346 466 A HA 0.598 4.812 4.320 -0.177 0.000 0.252 466 A C 1.512 179.144 177.584 0.080 0.000 1.089 466 A CA 0.549 52.626 52.037 0.066 0.000 0.797 466 A CB -0.194 18.834 19.000 0.046 0.000 1.047 466 A HN 2.361 nan 8.150 nan 0.000 0.494 467 A N 0.247 123.108 122.820 0.069 0.000 1.972 467 A HA -0.129 4.085 4.320 -0.177 0.000 0.219 467 A C 1.786 179.417 177.584 0.078 0.000 1.169 467 A CA 1.740 53.822 52.037 0.075 0.000 0.635 467 A CB -0.503 18.533 19.000 0.060 0.000 0.810 467 A HN 0.913 nan 8.150 nan 0.000 0.446 468 E N 0.472 120.713 120.200 0.068 0.000 2.418 468 E HA -0.153 4.090 4.350 -0.177 0.000 0.197 468 E C 0.962 177.619 176.600 0.095 0.000 1.026 468 E CA 1.056 57.497 56.400 0.068 0.000 0.862 468 E CB -0.406 29.323 29.700 0.047 0.000 0.799 468 E HN 0.769 nan 8.360 nan 0.000 0.518 469 E N 1.123 121.393 120.200 0.117 0.000 2.481 469 E HA 0.025 4.268 4.350 -0.177 0.000 0.195 469 E C -0.022 176.658 176.600 0.134 0.000 1.047 469 E CA 0.159 56.656 56.400 0.162 0.000 0.867 469 E CB 0.124 29.940 29.700 0.193 0.000 0.858 469 E HN 0.115 nan 8.360 nan 0.000 0.513 470 T N 2.186 116.818 114.554 0.129 0.000 2.928 470 T HA 0.081 4.325 4.350 -0.177 0.000 0.305 470 T C 0.285 175.069 174.700 0.139 0.000 1.035 470 T CA 0.176 62.363 62.100 0.146 0.000 1.145 470 T CB 0.525 69.478 68.868 0.141 0.000 0.963 470 T HN -0.066 nan 8.240 nan 0.000 0.545 471 R N 1.610 122.210 120.500 0.166 0.000 2.664 471 R HA 0.435 4.668 4.340 -0.177 0.000 0.286 471 R C -0.686 175.771 176.300 0.263 0.000 0.967 471 R CA -0.829 55.354 56.100 0.138 0.000 0.933 471 R CB 1.427 31.690 30.300 -0.062 0.000 1.146 471 R HN 0.738 nan 8.270 nan 0.000 0.468 472 H N 0.359 119.495 119.070 0.111 0.000 2.524 472 H HA 0.337 4.787 4.556 -0.177 0.000 0.353 472 H C -1.135 174.258 175.328 0.107 0.000 1.136 472 H CA -0.410 55.703 56.048 0.109 0.000 1.193 472 H CB 1.533 31.331 29.762 0.058 0.000 1.558 472 H HN 0.402 nan 8.280 nan 0.000 0.515 473 Q N 4.169 123.610 119.800 -0.599 0.000 2.310 473 Q HA 0.517 4.751 4.340 -0.177 0.000 0.270 473 Q C -0.092 175.523 176.000 -0.642 0.000 1.025 473 Q CA -0.416 55.142 55.803 -0.408 0.000 0.772 473 Q CB 1.713 30.397 28.738 -0.090 0.000 1.253 473 Q HN 0.885 nan 8.270 nan 0.000 0.450 474 A N 3.895 126.498 122.820 -0.362 0.000 1.892 474 A HA -0.191 4.023 4.320 -0.177 0.000 0.218 474 A C 0.803 178.330 177.584 -0.096 0.000 1.188 474 A CA 1.640 53.600 52.037 -0.129 0.000 0.631 474 A CB -0.260 18.748 19.000 0.014 0.000 0.822 474 A HN 0.784 nan 8.150 nan 0.000 0.447 475 E N -0.553 119.604 120.200 -0.071 0.000 2.089 475 E HA 0.294 4.538 4.350 -0.177 0.000 0.284 475 E C -1.059 175.527 176.600 -0.023 0.000 1.023 475 E CA -0.825 55.581 56.400 0.011 0.000 0.819 475 E CB 0.225 29.965 29.700 0.067 0.000 1.076 475 E HN 0.389 nan 8.360 nan 0.000 0.396 476 Y N 4.088 124.358 120.300 -0.050 0.000 2.610 476 Y HA -0.010 4.428 4.550 -0.187 0.000 0.332 476 Y C -0.579 175.332 175.900 0.017 0.000 1.201 476 Y CA 0.579 58.625 58.100 -0.091 0.000 1.465 476 Y CB 0.592 39.048 38.460 -0.006 0.000 1.283 476 Y HN 0.502 nan 8.280 nan 0.000 0.563 477 Q N 4.932 124.140 119.800 -0.985 0.000 2.290 477 Q HA 0.156 4.389 4.340 -0.177 0.000 0.269 477 Q C -0.935 174.630 176.000 -0.725 0.000 1.016 477 Q CA -0.924 54.539 55.803 -0.566 0.000 0.754 477 Q CB 1.239 29.799 28.738 -0.296 0.000 1.247 477 Q HN 0.610 nan 8.270 nan 0.000 0.451 478 N N 3.778 122.307 118.700 -0.284 0.000 3.103 478 N HA 0.009 4.643 4.740 -0.177 0.000 0.305 478 N C -1.035 174.607 175.510 0.220 0.000 1.232 478 N CA 0.162 53.297 53.050 0.141 0.000 1.190 478 N CB 0.042 38.786 38.487 0.429 0.000 1.461 478 N HN 0.539 nan 8.380 nan 0.000 0.538 479 R N -1.066 119.546 120.500 0.187 0.000 2.922 479 R HA 0.726 4.960 4.340 -0.177 0.000 0.256 479 R C 0.182 176.567 176.300 0.142 0.000 1.138 479 R CA -1.132 55.026 56.100 0.097 0.000 0.995 479 R CB -0.022 30.295 30.300 0.030 0.000 1.226 479 R HN 0.041 nan 8.270 nan 0.000 0.481 480 G N -0.203 108.580 108.800 -0.027 0.000 2.491 480 G HA2 0.129 3.982 3.960 -0.177 0.000 0.242 480 G HA3 0.129 3.982 3.960 -0.177 0.000 0.242 480 G C 0.420 175.341 174.900 0.035 0.000 1.266 480 G CA -0.334 44.708 45.100 -0.098 0.000 0.844 480 G HN 0.597 nan 8.290 nan 0.000 0.571 481 T N 0.830 115.266 114.554 -0.196 0.000 2.778 481 T HA -0.076 4.168 4.350 -0.177 0.000 0.269 481 T C 0.805 175.544 174.700 0.066 0.000 1.050 481 T CA 2.114 64.061 62.100 -0.255 0.000 1.137 481 T CB -0.171 68.527 68.868 -0.285 0.000 0.860 481 T HN 0.843 nan 8.240 nan 0.000 0.468 482 E N 0.235 120.460 120.200 0.042 0.000 2.393 482 E HA 0.528 4.772 4.350 -0.177 0.000 0.273 482 E C -1.418 175.158 176.600 -0.040 0.000 0.918 482 E CA -1.056 55.396 56.400 0.087 0.000 0.773 482 E CB 0.940 30.648 29.700 0.012 0.000 1.275 482 E HN -0.140 nan 8.360 nan 0.000 0.451 483 N N 1.797 120.510 118.700 0.022 0.000 2.296 483 N HA 0.334 4.968 4.740 -0.177 0.000 0.294 483 N C -1.712 173.851 175.510 0.088 0.000 1.033 483 N CA -0.575 52.419 53.050 -0.093 0.000 0.839 483 N CB 1.738 40.062 38.487 -0.272 0.000 1.395 483 N HN 0.740 nan 8.380 nan 0.000 0.479 484 D N 1.241 121.651 120.400 0.017 0.000 2.671 484 D HA 0.397 4.930 4.640 -0.177 0.000 0.232 484 D C -0.786 175.596 176.300 0.137 0.000 1.114 484 D CA -0.490 53.588 54.000 0.131 0.000 0.858 484 D CB 2.431 43.258 40.800 0.044 0.000 1.544 484 D HN 0.300 nan 8.370 nan 0.000 0.471 485 M N 1.864 121.601 119.600 0.227 0.000 2.327 485 M HA 0.468 4.841 4.480 -0.177 0.000 0.298 485 M C -2.152 174.191 176.300 0.072 0.000 1.065 485 M CA -0.755 54.647 55.300 0.168 0.000 0.916 485 M CB 1.793 34.591 32.600 0.330 0.000 1.630 485 M HN 0.375 nan 8.290 nan 0.000 0.442 486 I N 4.830 125.337 120.570 -0.105 0.000 2.433 486 I HA 0.494 4.558 4.170 -0.177 0.000 0.292 486 I C -0.855 175.063 176.117 -0.331 0.000 1.001 486 I CA -0.582 60.493 61.300 -0.375 0.000 1.119 486 I CB 2.032 39.652 38.000 -0.633 0.000 1.289 486 I HN 0.373 nan 8.210 nan 0.000 0.438 487 V N 6.513 126.211 119.914 -0.360 0.000 2.350 487 V HA 0.417 4.430 4.120 -0.177 0.000 0.285 487 V C -0.545 175.358 176.094 -0.320 0.000 1.014 487 V CA -0.578 61.612 62.300 -0.184 0.000 0.831 487 V CB 0.929 32.798 31.823 0.075 0.000 1.000 487 V HN 0.344 nan 8.190 nan 0.000 0.433 488 F N 2.173 122.077 119.950 -0.078 0.000 2.385 488 F HA 0.414 4.834 4.527 -0.179 0.000 0.336 488 F C 1.413 177.189 175.800 -0.039 0.000 1.100 488 F CA -0.235 57.714 58.000 -0.084 0.000 1.116 488 F CB 1.651 40.598 39.000 -0.088 0.000 1.166 488 F HN 0.596 nan 8.300 nan 0.000 0.511 489 S N 1.913 117.731 115.700 0.197 0.000 3.550 489 S HA -0.131 4.233 4.470 -0.177 0.000 0.372 489 S C -2.470 172.172 174.600 0.070 0.000 0.966 489 S CA -0.284 57.981 58.200 0.108 0.000 1.229 489 S CB -1.876 61.380 63.200 0.094 0.000 0.917 489 S HN 0.399 nan 8.310 nan 0.000 0.496 490 P HA 0.112 nan 4.420 nan 0.000 0.267 490 P C 1.195 178.519 177.300 0.041 0.000 1.205 490 P CA 0.080 63.207 63.100 0.046 0.000 0.765 490 P CB 0.742 32.468 31.700 0.042 0.000 0.828 491 T N -1.348 113.230 114.554 0.039 0.000 3.055 491 T HA -0.079 4.165 4.350 -0.177 0.000 0.265 491 T C 1.312 176.030 174.700 0.030 0.000 1.111 491 T CA 1.514 63.633 62.100 0.032 0.000 1.118 491 T CB -1.049 67.835 68.868 0.026 0.000 0.909 491 T HN 0.496 nan 8.240 nan 0.000 0.501 492 T N -1.425 113.150 114.554 0.035 0.000 3.069 492 T HA 0.356 4.599 4.350 -0.177 0.000 0.252 492 T C 0.613 175.336 174.700 0.037 0.000 1.053 492 T CA -0.310 61.810 62.100 0.034 0.000 0.964 492 T CB 0.098 68.988 68.868 0.036 0.000 1.005 492 T HN 0.294 nan 8.240 nan 0.000 0.532 493 S N 1.111 116.833 115.700 0.036 0.000 2.621 493 S HA 0.377 4.741 4.470 -0.177 0.000 0.302 493 S C 0.660 175.275 174.600 0.026 0.000 1.093 493 S CA -0.525 57.694 58.200 0.031 0.000 1.017 493 S CB 1.379 64.591 63.200 0.020 0.000 1.077 493 S HN 0.416 nan 8.310 nan 0.000 0.517 494 D N 1.961 122.376 120.400 0.025 0.000 2.347 494 D HA -0.007 4.526 4.640 -0.177 0.000 0.213 494 D C 0.205 176.519 176.300 0.023 0.000 0.985 494 D CA 0.320 54.334 54.000 0.023 0.000 0.879 494 D CB 0.052 40.864 40.800 0.020 0.000 0.919 494 D HN 0.387 nan 8.370 nan 0.000 0.526 495 R N 1.081 121.593 120.500 0.020 0.000 2.540 495 R HA 0.304 4.537 4.340 -0.177 0.000 0.287 495 R C -1.757 174.557 176.300 0.023 0.000 0.980 495 R CA -1.658 54.455 56.100 0.022 0.000 0.966 495 R CB 0.967 31.276 30.300 0.014 0.000 1.106 495 R HN -0.076 nan 8.270 nan 0.000 0.480 496 P HA 0.012 nan 4.420 nan 0.000 0.245 496 P C -0.368 176.984 177.300 0.086 0.000 1.212 496 P CA 0.541 63.684 63.100 0.073 0.000 0.774 496 P CB 0.426 32.181 31.700 0.091 0.000 0.999 497 V N -0.572 119.340 119.914 -0.004 0.000 2.969 497 V HA 0.398 4.411 4.120 -0.177 0.000 0.304 497 V C -0.499 175.431 176.094 -0.273 0.000 1.192 497 V CA -0.779 61.418 62.300 -0.172 0.000 0.962 497 V CB 2.598 34.286 31.823 -0.224 0.000 1.045 497 V HN -0.166 nan 8.190 nan 0.000 0.428 498 L N 2.432 123.390 121.223 -0.442 0.000 2.388 498 L HA 1.019 5.253 4.340 -0.177 0.000 0.264 498 L C -0.211 176.153 176.870 -0.843 0.000 0.998 498 L CA -0.670 53.782 54.840 -0.648 0.000 0.817 498 L CB 2.292 43.952 42.059 -0.665 0.000 1.338 498 L HN 0.920 nan 8.230 nan 0.000 0.414 499 A N 1.791 123.990 122.820 -1.035 0.000 2.572 499 A HA 0.872 5.086 4.320 -0.177 0.000 0.295 499 A C -2.162 174.952 177.584 -0.783 0.000 1.072 499 A CA -0.487 51.142 52.037 -0.679 0.000 0.691 499 A CB 1.744 20.551 19.000 -0.322 0.000 1.291 499 A HN 0.666 nan 8.150 nan 0.000 0.404 500 W N 0.893 122.024 121.300 -0.282 0.000 3.217 500 W HA 0.518 5.070 4.660 -0.181 0.000 0.323 500 W C -1.336 175.080 176.519 -0.172 0.000 1.216 500 W CA -0.326 56.832 57.345 -0.312 0.000 1.194 500 W CB 2.415 31.607 29.460 -0.448 0.000 1.397 500 W HN 1.024 nan 8.180 nan 0.000 0.537 501 D N -0.606 119.849 120.400 0.092 0.000 2.643 501 D HA 0.525 5.059 4.640 -0.177 0.000 0.283 501 D C -1.991 174.387 176.300 0.129 0.000 1.242 501 D CA -0.620 53.458 54.000 0.130 0.000 0.863 501 D CB 2.082 42.915 40.800 0.054 0.000 1.382 501 D HN 0.118 nan 8.370 nan 0.000 0.444 502 V N 0.047 120.068 119.914 0.177 0.000 2.612 502 V HA 0.565 4.579 4.120 -0.177 0.000 0.301 502 V C -1.629 174.565 176.094 0.167 0.000 1.059 502 V CA -0.484 61.928 62.300 0.186 0.000 0.886 502 V CB 1.645 33.647 31.823 0.299 0.000 1.007 502 V HN 0.569 nan 8.190 nan 0.000 0.426 503 V N 7.365 127.335 119.914 0.094 0.000 2.289 503 V HA 0.748 4.761 4.120 -0.177 0.000 0.272 503 V C 0.516 176.622 176.094 0.020 0.000 1.026 503 V CA 0.056 62.386 62.300 0.051 0.000 0.807 503 V CB 1.090 32.908 31.823 -0.008 0.000 1.044 503 V HN 1.081 nan 8.190 nan 0.000 0.443 504 A N 5.800 128.629 122.820 0.015 0.000 2.303 504 A HA 0.818 5.031 4.320 -0.177 0.000 0.317 504 A C -1.736 175.771 177.584 -0.128 0.000 1.149 504 A CA -1.591 50.378 52.037 -0.113 0.000 0.822 504 A CB 1.237 20.108 19.000 -0.216 0.000 1.131 504 A HN 0.548 nan 8.150 nan 0.000 0.493 505 P HA 0.077 nan 4.420 nan 0.000 0.216 505 P C 0.726 177.904 177.300 -0.203 0.000 1.153 505 P CA 1.810 64.679 63.100 -0.384 0.000 0.848 505 P CB 0.233 31.654 31.700 -0.466 0.000 0.787 506 G N -2.336 106.379 108.800 -0.140 0.000 2.495 506 G HA2 0.194 4.047 3.960 -0.177 0.000 0.294 506 G HA3 0.194 4.047 3.960 -0.177 0.000 0.294 506 G C -0.365 174.518 174.900 -0.028 0.000 1.397 506 G CA -0.231 44.839 45.100 -0.050 0.000 0.790 506 G HN -0.167 nan 8.290 nan 0.000 0.486 507 Q N -0.067 119.726 119.800 -0.013 0.000 2.226 507 Q HA 0.065 4.299 4.340 -0.177 0.000 0.204 507 Q C 1.216 177.244 176.000 0.048 0.000 0.975 507 Q CA 2.025 57.796 55.803 -0.053 0.000 0.866 507 Q CB -0.080 28.575 28.738 -0.137 0.000 0.915 507 Q HN 0.578 nan 8.270 nan 0.000 0.440 508 S N -1.867 113.911 115.700 0.129 0.000 2.501 508 S HA 0.652 5.016 4.470 -0.177 0.000 0.301 508 S C 0.333 175.065 174.600 0.221 0.000 1.096 508 S CA -0.364 57.964 58.200 0.214 0.000 1.063 508 S CB 1.465 64.840 63.200 0.291 0.000 1.042 508 S HN 0.364 nan 8.310 nan 0.000 0.494 509 G N 2.839 111.793 108.800 0.256 0.000 3.324 509 G HA2 0.193 4.047 3.960 -0.177 0.000 0.251 509 G HA3 0.193 4.047 3.960 -0.177 0.000 0.251 509 G C -0.099 175.027 174.900 0.377 0.000 1.072 509 G CA -0.342 44.918 45.100 0.267 0.000 0.787 509 G HN 0.613 nan 8.290 nan 0.000 0.537 510 F N 1.811 121.894 119.950 0.221 0.000 2.495 510 F HA 0.554 4.974 4.527 -0.179 0.000 0.365 510 F C -0.149 175.704 175.800 0.089 0.000 1.090 510 F CA -0.888 57.195 58.000 0.139 0.000 1.235 510 F CB 0.517 39.579 39.000 0.104 0.000 1.119 510 F HN -0.152 nan 8.300 nan 0.000 0.562 511 I N 6.679 126.800 120.570 -0.749 0.000 2.439 511 I HA 0.386 4.449 4.170 -0.177 0.000 0.285 511 I C 0.101 175.569 176.117 -1.081 0.000 1.021 511 I CA -0.972 59.881 61.300 -0.746 0.000 1.091 511 I CB 1.385 39.137 38.000 -0.414 0.000 1.242 511 I HN 0.810 nan 8.210 nan 0.000 0.439 512 A N 7.809 130.075 122.820 -0.924 0.000 2.475 512 A HA 0.237 4.450 4.320 -0.177 0.000 0.239 512 A C -1.614 175.802 177.584 -0.280 0.000 1.087 512 A CA -0.533 51.201 52.037 -0.505 0.000 0.779 512 A CB -0.379 18.572 19.000 -0.082 0.000 1.036 512 A HN 0.599 nan 8.150 nan 0.000 0.506 513 P HA -0.159 nan 4.420 nan 0.000 0.217 513 P C 0.512 177.767 177.300 -0.075 0.000 1.148 513 P CA 1.714 64.767 63.100 -0.078 0.000 0.828 513 P CB -0.014 31.674 31.700 -0.020 0.000 0.783 514 D N -1.910 118.450 120.400 -0.066 0.000 2.336 514 D HA 0.076 4.609 4.640 -0.177 0.000 0.229 514 D C 1.317 177.569 176.300 -0.079 0.000 1.061 514 D CA 0.543 54.509 54.000 -0.056 0.000 0.875 514 D CB -1.025 39.754 40.800 -0.035 0.000 0.904 514 D HN 0.224 nan 8.370 nan 0.000 0.525 515 G N -0.506 108.221 108.800 -0.121 0.000 2.157 515 G HA2 -0.257 3.596 3.960 -0.177 0.000 0.248 515 G HA3 -0.257 3.596 3.960 -0.177 0.000 0.248 515 G C 0.289 175.087 174.900 -0.170 0.000 0.979 515 G CA 0.263 45.277 45.100 -0.144 0.000 0.650 515 G HN 0.428 nan 8.290 nan 0.000 0.529 516 T N 1.519 115.981 114.554 -0.153 0.000 2.738 516 T HA 0.449 4.692 4.350 -0.177 0.000 0.293 516 T C 0.768 175.353 174.700 -0.193 0.000 0.913 516 T CA -0.112 61.908 62.100 -0.133 0.000 1.103 516 T CB 1.886 70.717 68.868 -0.061 0.000 0.880 516 T HN 0.326 nan 8.240 nan 0.000 0.526 517 V N 4.105 123.872 119.914 -0.244 0.000 2.715 517 V HA 0.060 4.074 4.120 -0.177 0.000 0.299 517 V C 0.801 176.826 176.094 -0.114 0.000 1.054 517 V CA -0.391 61.692 62.300 -0.362 0.000 1.077 517 V CB 1.227 32.710 31.823 -0.566 0.000 0.972 517 V HN 0.869 nan 8.190 nan 0.000 0.484 518 D N 2.963 123.380 120.400 0.028 0.000 2.399 518 D HA 0.055 4.589 4.640 -0.177 0.000 0.241 518 D C 1.402 177.758 176.300 0.093 0.000 1.133 518 D CA 0.050 54.154 54.000 0.174 0.000 0.890 518 D CB 0.783 41.784 40.800 0.334 0.000 1.201 518 D HN 0.655 nan 8.370 nan 0.000 0.432 519 K N 2.146 122.531 120.400 -0.024 0.000 2.211 519 K HA -0.202 4.012 4.320 -0.177 0.000 0.204 519 K C 0.366 176.816 176.600 -0.250 0.000 1.047 519 K CA 1.295 57.471 56.287 -0.185 0.000 0.935 519 K CB -0.109 32.184 32.500 -0.346 0.000 0.728 519 K HN 0.502 nan 8.250 nan 0.000 0.452 520 H N -0.720 118.429 119.070 0.133 0.000 2.472 520 H HA 0.058 4.508 4.556 -0.177 0.000 0.287 520 H C 0.074 175.485 175.328 0.139 0.000 1.112 520 H CA -0.403 55.711 56.048 0.109 0.000 1.021 520 H CB 0.027 29.834 29.762 0.075 0.000 1.635 520 H HN 0.312 nan 8.280 nan 0.000 0.559 521 Y N 2.298 122.657 120.300 0.097 0.000 2.395 521 Y HA -0.076 4.370 4.550 -0.174 0.000 0.293 521 Y C 1.178 177.096 175.900 0.030 0.000 1.123 521 Y CA 1.356 59.498 58.100 0.070 0.000 1.227 521 Y CB 0.827 39.313 38.460 0.045 0.000 1.012 521 Y HN 0.341 nan 8.280 nan 0.000 0.552 522 E N -1.475 118.780 120.200 0.092 0.000 2.835 522 E HA 0.051 4.295 4.350 -0.177 0.000 0.183 522 E C -0.121 176.486 176.600 0.012 0.000 0.934 522 E CA 0.348 56.735 56.400 -0.021 0.000 1.324 522 E CB -0.528 29.206 29.700 0.057 0.000 1.038 522 E HN 0.397 nan 8.360 nan 0.000 0.481 523 D N 1.030 121.467 120.400 0.062 0.000 2.324 523 D HA -0.064 4.470 4.640 -0.177 0.000 0.235 523 D C 0.956 177.289 176.300 0.054 0.000 1.095 523 D CA 0.084 54.129 54.000 0.075 0.000 0.871 523 D CB 0.274 41.158 40.800 0.140 0.000 0.906 523 D HN 0.331 nan 8.370 nan 0.000 0.522 524 Q N -0.685 119.124 119.800 0.016 0.000 2.113 524 Q HA 0.163 4.397 4.340 -0.177 0.000 0.225 524 Q C 1.268 177.275 176.000 0.011 0.000 0.786 524 Q CA -0.239 55.579 55.803 0.025 0.000 0.989 524 Q CB 0.677 29.431 28.738 0.025 0.000 1.174 524 Q HN 0.088 nan 8.270 nan 0.000 0.470 525 L N 1.134 122.320 121.223 -0.061 0.000 2.109 525 L HA -0.080 4.154 4.340 -0.177 0.000 0.207 525 L C 1.876 178.735 176.870 -0.018 0.000 1.086 525 L CA 1.795 56.555 54.840 -0.134 0.000 0.760 525 L CB 0.073 41.991 42.059 -0.235 0.000 0.910 525 L HN -0.071 nan 8.230 nan 0.000 0.437 526 K N -0.900 119.502 120.400 0.002 0.000 2.116 526 K HA -0.094 4.120 4.320 -0.177 0.000 0.203 526 K C 2.039 178.659 176.600 0.034 0.000 1.052 526 K CA 1.453 57.751 56.287 0.018 0.000 0.952 526 K CB -0.450 32.060 32.500 0.017 0.000 0.729 526 K HN 0.402 nan 8.250 nan 0.000 0.446 527 M N 0.003 119.635 119.600 0.054 0.000 2.108 527 M HA -0.238 4.135 4.480 -0.177 0.000 0.261 527 M C 2.188 178.534 176.300 0.077 0.000 1.066 527 M CA 1.656 56.995 55.300 0.066 0.000 1.107 527 M CB -0.274 32.372 32.600 0.076 0.000 1.356 527 M HN 0.068 nan 8.290 nan 0.000 0.406 528 Y N 1.088 121.383 120.300 -0.008 0.000 2.128 528 Y HA -0.313 4.127 4.550 -0.184 0.000 0.284 528 Y C 2.336 178.136 175.900 -0.167 0.000 1.154 528 Y CA 2.567 60.658 58.100 -0.016 0.000 1.149 528 Y CB -0.502 37.999 38.460 0.069 0.000 0.976 528 Y HN 0.439 nan 8.280 nan 0.000 0.505 529 E N -0.257 119.918 120.200 -0.042 0.000 2.118 529 E HA -0.231 4.013 4.350 -0.177 0.000 0.195 529 E C 1.031 177.410 176.600 -0.367 0.000 0.992 529 E CA 1.522 57.799 56.400 -0.205 0.000 0.804 529 E CB -0.179 29.492 29.700 -0.048 0.000 0.741 529 E HN 0.539 nan 8.360 nan 0.000 0.458 530 N N -0.200 118.385 118.700 -0.191 0.000 2.322 530 N HA -0.003 4.631 4.740 -0.177 0.000 0.194 530 N C -0.425 175.145 175.510 0.101 0.000 1.126 530 N CA 0.286 53.314 53.050 -0.037 0.000 0.845 530 N CB 0.225 38.735 38.487 0.039 0.000 0.976 530 N HN 0.132 nan 8.380 nan 0.000 0.475 531 F N -0.661 119.276 119.950 -0.023 0.000 3.057 531 F HA -0.201 4.217 4.527 -0.181 0.000 0.287 531 F C 1.313 177.255 175.800 0.235 0.000 0.834 531 F CA 0.455 58.485 58.000 0.050 0.000 1.147 531 F CB -1.891 37.126 39.000 0.029 0.000 1.245 531 F HN 0.029 nan 8.300 nan 0.000 0.509 532 G N 0.265 109.193 108.800 0.213 0.000 2.563 532 G HA2 0.728 4.581 3.960 -0.177 0.000 0.283 532 G HA3 0.728 4.581 3.960 -0.177 0.000 0.283 532 G C -0.112 174.851 174.900 0.105 0.000 1.309 532 G CA -0.274 44.895 45.100 0.115 0.000 1.022 532 G HN 0.471 nan 8.290 nan 0.000 0.501 533 R N -1.472 118.979 120.500 -0.082 0.000 2.664 533 R HA 0.575 4.808 4.340 -0.177 0.000 0.266 533 R C -1.625 174.645 176.300 -0.051 0.000 1.046 533 R CA -1.191 54.840 56.100 -0.116 0.000 0.885 533 R CB 1.334 31.292 30.300 -0.570 0.000 1.254 533 R HN 0.589 nan 8.270 nan 0.000 0.465 534 K N 0.236 120.641 120.400 0.007 0.000 2.318 534 K HA 0.491 4.704 4.320 -0.177 0.000 0.249 534 K C -0.850 175.666 176.600 -0.141 0.000 0.942 534 K CA -0.832 55.441 56.287 -0.024 0.000 0.808 534 K CB 2.109 34.577 32.500 -0.054 0.000 1.189 534 K HN 0.466 nan 8.250 nan 0.000 0.428 535 S N 1.753 117.209 115.700 -0.407 0.000 2.560 535 S HA 0.173 4.536 4.470 -0.177 0.000 0.284 535 S C -0.163 173.722 174.600 -1.191 0.000 1.327 535 S CA -0.559 57.025 58.200 -1.027 0.000 1.055 535 S CB -0.098 62.172 63.200 -1.550 0.000 0.868 535 S HN 0.417 nan 8.310 nan 0.000 0.506 536 L N 3.131 123.752 121.223 -1.003 0.000 2.282 536 L HA 0.438 4.671 4.340 -0.177 0.000 0.288 536 L C -0.632 175.803 176.870 -0.725 0.000 1.033 536 L CA -0.481 53.918 54.840 -0.735 0.000 0.807 536 L CB 0.736 42.578 42.059 -0.363 0.000 1.209 536 L HN 0.707 nan 8.230 nan 0.000 0.423 537 W N 3.982 125.179 121.300 -0.170 0.000 2.448 537 W HA 0.429 4.985 4.660 -0.173 0.000 0.339 537 W C 0.472 176.943 176.519 -0.080 0.000 1.124 537 W CA -0.658 56.602 57.345 -0.141 0.000 1.262 537 W CB 1.234 30.617 29.460 -0.127 0.000 1.251 537 W HN 0.347 nan 8.180 nan 0.000 0.597 538 L N 1.169 122.508 121.223 0.194 0.000 2.678 538 L HA 0.205 4.439 4.340 -0.177 0.000 0.211 538 L C 1.285 178.189 176.870 0.057 0.000 1.043 538 L CA 0.851 55.767 54.840 0.126 0.000 0.881 538 L CB -0.533 41.568 42.059 0.070 0.000 1.361 538 L HN 0.386 nan 8.230 nan 0.000 0.484 539 T N -2.138 112.447 114.554 0.050 0.000 2.860 539 T HA 0.108 4.352 4.350 -0.177 0.000 0.299 539 T C 1.026 175.675 174.700 -0.084 0.000 1.045 539 T CA -0.213 61.878 62.100 -0.015 0.000 1.071 539 T CB 0.751 69.627 68.868 0.013 0.000 0.985 539 T HN 0.233 nan 8.240 nan 0.000 0.537 540 K N 0.388 120.721 120.400 -0.112 0.000 2.103 540 K HA -0.185 4.028 4.320 -0.177 0.000 0.207 540 K C 2.442 178.983 176.600 -0.099 0.000 1.048 540 K CA 1.525 57.738 56.287 -0.124 0.000 0.930 540 K CB -0.167 32.276 32.500 -0.095 0.000 0.716 540 K HN 0.761 nan 8.250 nan 0.000 0.444 541 Q N 1.028 120.781 119.800 -0.078 0.000 2.084 541 Q HA -0.194 4.040 4.340 -0.177 0.000 0.202 541 Q C 1.181 177.102 176.000 -0.130 0.000 0.978 541 Q CA 1.714 57.463 55.803 -0.089 0.000 0.844 541 Q CB 0.142 28.842 28.738 -0.063 0.000 0.898 541 Q HN 0.234 nan 8.270 nan 0.000 0.426 542 D N -0.345 119.985 120.400 -0.117 0.000 2.149 542 D HA -0.101 4.433 4.640 -0.177 0.000 0.201 542 D C 2.007 178.105 176.300 -0.336 0.000 0.972 542 D CA 0.877 54.745 54.000 -0.220 0.000 0.835 542 D CB -0.013 40.744 40.800 -0.072 0.000 0.966 542 D HN 0.132 nan 8.370 nan 0.000 0.476 543 V N 1.482 121.295 119.914 -0.168 0.000 2.307 543 V HA -0.169 3.845 4.120 -0.177 0.000 0.245 543 V C 2.452 178.462 176.094 -0.140 0.000 1.045 543 V CA 1.397 63.624 62.300 -0.123 0.000 1.024 543 V CB -0.292 31.502 31.823 -0.048 0.000 0.651 543 V HN 0.091 nan 8.190 nan 0.000 0.449 544 E N 0.517 120.635 120.200 -0.137 0.000 2.051 544 E HA -0.183 4.061 4.350 -0.177 0.000 0.192 544 E C 2.290 178.782 176.600 -0.180 0.000 0.991 544 E CA 1.618 57.943 56.400 -0.126 0.000 0.799 544 E CB -0.498 29.137 29.700 -0.108 0.000 0.748 544 E HN 0.552 nan 8.360 nan 0.000 0.449 545 A N 0.423 123.084 122.820 -0.265 0.000 2.172 545 A HA -0.132 4.082 4.320 -0.177 0.000 0.216 545 A C 1.300 178.512 177.584 -0.620 0.000 1.154 545 A CA 0.993 52.787 52.037 -0.406 0.000 0.701 545 A CB -0.325 18.398 19.000 -0.461 0.000 0.789 545 A HN 0.232 nan 8.150 nan 0.000 0.465 546 H N -1.373 117.480 119.070 -0.362 0.000 2.785 546 H HA 0.164 4.614 4.556 -0.176 0.000 0.268 546 H C 0.152 175.397 175.328 -0.137 0.000 1.153 546 H CA -0.228 55.629 56.048 -0.319 0.000 1.111 546 H CB 0.196 29.550 29.762 -0.679 0.000 1.633 546 H HN 0.478 nan 8.280 nan 0.000 0.576 547 K N 2.368 122.738 120.400 -0.049 0.000 2.401 547 K HA -0.025 4.188 4.320 -0.177 0.000 0.278 547 K C 0.971 177.581 176.600 0.017 0.000 1.018 547 K CA 0.175 56.459 56.287 -0.004 0.000 0.981 547 K CB 0.872 33.356 32.500 -0.026 0.000 0.933 547 K HN 0.445 nan 8.250 nan 0.000 0.477 548 E N 1.516 121.746 120.200 0.051 0.000 2.372 548 E HA 0.037 4.281 4.350 -0.177 0.000 0.201 548 E C -0.237 176.394 176.600 0.052 0.000 0.938 548 E CA -0.289 56.150 56.400 0.065 0.000 0.944 548 E CB 0.428 30.201 29.700 0.122 0.000 0.937 548 E HN 0.484 nan 8.360 nan 0.000 0.495 549 S N -0.663 115.066 115.700 0.049 0.000 2.607 549 S HA 0.491 4.855 4.470 -0.177 0.000 0.273 549 S C -1.055 173.562 174.600 0.029 0.000 1.148 549 S CA -0.909 57.314 58.200 0.039 0.000 0.833 549 S CB 2.284 65.514 63.200 0.050 0.000 1.130 549 S HN 0.192 nan 8.310 nan 0.000 0.470 550 Q N -0.153 119.661 119.800 0.023 0.000 2.462 550 Q HA 0.629 4.862 4.340 -0.177 0.000 0.285 550 Q C -2.106 173.907 176.000 0.021 0.000 1.035 550 Q CA -0.451 55.364 55.803 0.020 0.000 0.799 550 Q CB 2.268 31.014 28.738 0.013 0.000 1.452 550 Q HN 0.870 nan 8.270 nan 0.000 0.404 551 E N 1.206 121.419 120.200 0.022 0.000 2.378 551 E HA 0.468 4.712 4.350 -0.177 0.000 0.283 551 E C -1.983 174.631 176.600 0.024 0.000 0.979 551 E CA -0.557 55.858 56.400 0.025 0.000 0.795 551 E CB 2.306 32.018 29.700 0.020 0.000 1.221 551 E HN 0.360 nan 8.360 nan 0.000 0.428 552 V N 4.688 124.625 119.914 0.039 0.000 2.483 552 V HA 0.439 4.452 4.120 -0.177 0.000 0.297 552 V C -0.356 175.769 176.094 0.051 0.000 1.027 552 V CA -0.673 61.641 62.300 0.024 0.000 0.855 552 V CB 1.413 33.269 31.823 0.056 0.000 0.995 552 V HN 0.579 nan 8.190 nan 0.000 0.424 553 L N 4.472 125.680 121.223 -0.024 0.000 2.322 553 L HA 0.617 4.850 4.340 -0.177 0.000 0.279 553 L C -0.810 175.994 176.870 -0.111 0.000 1.036 553 L CA -0.662 54.186 54.840 0.013 0.000 0.807 553 L CB 1.383 43.442 42.059 0.001 0.000 1.226 553 L HN 0.649 nan 8.230 nan 0.000 0.433 554 H N 1.803 120.878 119.070 0.009 0.000 2.638 554 H HA 0.640 5.090 4.556 -0.177 0.000 0.317 554 H C -0.969 174.363 175.328 0.008 0.000 1.006 554 H CA -0.422 55.631 56.048 0.009 0.000 1.222 554 H CB 1.574 31.341 29.762 0.008 0.000 1.419 554 H HN 0.178 nan 8.280 nan 0.000 0.489 555 V N 3.163 123.118 119.914 0.068 0.000 2.932 555 V HA 0.327 4.340 4.120 -0.177 0.000 0.307 555 V C -0.764 175.350 176.094 0.033 0.000 1.147 555 V CA -0.938 61.390 62.300 0.047 0.000 0.951 555 V CB 2.366 34.204 31.823 0.025 0.000 1.031 555 V HN 0.594 nan 8.190 nan 0.000 0.426 556 Q N 1.897 121.716 119.800 0.031 0.000 2.348 556 Q HA 0.574 4.808 4.340 -0.177 0.000 0.271 556 Q C -0.369 175.641 176.000 0.017 0.000 1.067 556 Q CA -0.711 55.106 55.803 0.023 0.000 0.839 556 Q CB 2.966 31.719 28.738 0.025 0.000 1.354 556 Q HN 0.760 nan 8.270 nan 0.000 0.447 557 R N 0.000 120.508 120.500 0.014 0.000 2.786 557 R HA 0.000 4.234 4.340 -0.177 0.000 0.208 557 R CA 0.000 56.106 56.100 0.011 0.000 0.921 557 R CB 0.000 30.306 30.300 0.010 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535