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 3h5n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNSTENN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKXXXXXXXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 D N 1.827 122.187 120.400 -0.066 0.000 2.264 2 D HA 0.743 5.353 4.640 -0.051 0.000 0.249 2 D C -1.150 175.054 176.300 -0.161 0.000 1.070 2 D CA 0.638 54.651 54.000 0.022 0.000 0.912 2 D CB 1.097 41.922 40.800 0.042 0.000 1.193 2 D HN 0.621 nan 8.370 nan 0.000 0.427 3 Y N 0.413 120.872 120.300 0.264 0.000 2.509 3 Y HA 0.551 5.070 4.550 -0.052 0.000 0.341 3 Y C 0.144 176.192 175.900 0.247 0.000 1.038 3 Y CA -0.896 57.302 58.100 0.164 0.000 1.089 3 Y CB 2.107 40.585 38.460 0.031 0.000 1.241 3 Y HN 0.179 nan 8.280 nan 0.000 0.468 4 I N 2.675 123.395 120.570 0.251 0.000 2.686 4 I HA 0.341 4.480 4.170 -0.051 0.000 0.295 4 I C -1.631 174.559 176.117 0.121 0.000 1.114 4 I CA -1.189 60.239 61.300 0.213 0.000 1.038 4 I CB 1.520 39.599 38.000 0.132 0.000 1.238 4 I HN 0.525 nan 8.210 nan 0.000 0.420 5 L N 6.681 127.976 121.223 0.121 0.000 2.410 5 L HA 0.429 4.738 4.340 -0.051 0.000 0.273 5 L C 0.597 177.411 176.870 -0.093 0.000 1.152 5 L CA 0.501 55.352 54.840 0.018 0.000 0.855 5 L CB 0.820 42.904 42.059 0.041 0.000 1.129 5 L HN 0.661 nan 8.230 nan 0.000 0.463 6 G N 4.516 113.161 108.800 -0.259 0.000 2.441 6 G HA2 0.095 4.025 3.960 -0.051 0.000 0.243 6 G HA3 0.095 4.025 3.960 -0.051 0.000 0.243 6 G C 0.702 175.203 174.900 -0.664 0.000 1.281 6 G CA -0.479 44.210 45.100 -0.686 0.000 0.854 6 G HN 0.768 nan 8.290 nan 0.000 0.560 7 R N 1.254 121.505 120.500 -0.415 0.000 2.237 7 R HA -0.091 4.218 4.340 -0.051 0.000 0.219 7 R C 1.528 177.749 176.300 -0.132 0.000 1.080 7 R CA 0.998 56.993 56.100 -0.175 0.000 0.995 7 R CB -0.151 30.142 30.300 -0.013 0.000 0.875 7 R HN 0.920 nan 8.270 nan 0.000 0.462 8 Y N -0.291 120.041 120.300 0.052 0.000 2.529 8 Y HA 0.119 4.640 4.550 -0.049 0.000 0.290 8 Y C 0.910 176.812 175.900 0.004 0.000 1.177 8 Y CA -0.898 57.227 58.100 0.041 0.000 1.305 8 Y CB -0.814 37.685 38.460 0.064 0.000 1.047 8 Y HN -0.247 nan 8.280 nan 0.000 0.522 9 V N 0.736 120.526 119.914 -0.207 0.000 2.583 9 V HA 0.379 4.468 4.120 -0.051 0.000 0.287 9 V C -0.203 175.814 176.094 -0.128 0.000 1.051 9 V CA -1.150 61.025 62.300 -0.208 0.000 1.010 9 V CB 1.433 33.053 31.823 -0.338 0.000 0.988 9 V HN 0.327 nan 8.190 nan 0.000 0.478 10 K N 4.323 124.647 120.400 -0.127 0.000 2.324 10 K HA 0.780 5.069 4.320 -0.051 0.000 0.253 10 K C -1.595 174.988 176.600 -0.029 0.000 0.932 10 K CA -0.832 55.429 56.287 -0.044 0.000 0.799 10 K CB 1.851 34.346 32.500 -0.008 0.000 1.154 10 K HN 0.798 nan 8.250 nan 0.000 0.425 11 I N 2.499 123.095 120.570 0.042 0.000 2.545 11 I HA 0.594 4.734 4.170 -0.051 0.000 0.292 11 I C -1.154 175.110 176.117 0.247 0.000 1.040 11 I CA -0.225 61.168 61.300 0.155 0.000 1.068 11 I CB 2.206 40.253 38.000 0.079 0.000 1.251 11 I HN 0.740 nan 8.210 nan 0.000 0.424 12 A N 5.070 128.114 122.820 0.373 0.000 2.574 12 A HA 0.766 5.056 4.320 -0.051 0.000 0.297 12 A C -0.855 176.819 177.584 0.151 0.000 1.062 12 A CA -0.803 51.399 52.037 0.274 0.000 0.686 12 A CB 1.213 20.294 19.000 0.136 0.000 1.285 12 A HN 0.603 nan 8.150 nan 0.000 0.403 13 R N 0.572 121.096 120.500 0.039 0.000 2.370 13 R HA 0.431 4.740 4.340 -0.051 0.000 0.309 13 R C -1.352 174.921 176.300 -0.045 0.000 1.059 13 R CA 0.552 56.505 56.100 -0.245 0.000 0.981 13 R CB 0.311 30.553 30.300 -0.097 0.000 0.972 13 R HN 0.647 nan 8.270 nan 0.000 0.437 14 Y N 2.158 122.297 120.300 -0.269 0.000 2.519 14 Y HA 0.373 4.894 4.550 -0.048 0.000 0.336 14 Y C 0.636 176.539 175.900 0.005 0.000 1.089 14 Y CA 0.373 58.418 58.100 -0.091 0.000 1.025 14 Y CB 1.578 40.026 38.460 -0.021 0.000 1.318 14 Y HN 0.776 nan 8.280 nan 0.000 0.452 15 G N 2.545 111.006 108.800 -0.565 0.000 2.629 15 G HA2 -0.388 3.541 3.960 -0.051 0.000 0.313 15 G HA3 -0.388 3.541 3.960 -0.051 0.000 0.313 15 G C 0.987 175.821 174.900 -0.110 0.000 1.217 15 G CA 1.242 46.142 45.100 -0.334 0.000 0.994 15 G HN 1.637 nan 8.290 nan 0.000 0.549 16 S N 0.285 116.004 115.700 0.032 0.000 2.535 16 S HA 0.563 5.002 4.470 -0.051 0.000 0.214 16 S C 1.307 175.830 174.600 -0.128 0.000 0.980 16 S CA 0.972 59.149 58.200 -0.039 0.000 0.907 16 S CB 0.659 63.862 63.200 0.005 0.000 0.790 16 S HN 2.119 nan 8.310 nan 0.000 0.510 17 G N 0.152 108.813 108.800 -0.232 0.000 3.481 17 G HA2 0.668 4.597 3.960 -0.051 0.000 0.180 17 G HA3 0.668 4.597 3.960 -0.051 0.000 0.180 17 G C -0.063 174.292 174.900 -0.908 0.000 1.345 17 G CA 0.003 44.831 45.100 -0.453 0.000 1.104 17 G HN 0.932 nan 8.290 nan 0.000 0.749 18 G N -1.233 106.858 108.800 -1.182 0.000 2.550 18 G HA2 0.539 4.468 3.960 -0.051 0.000 0.293 18 G HA3 0.539 4.468 3.960 -0.051 0.000 0.293 18 G C -1.931 172.738 174.900 -0.385 0.000 1.402 18 G CA -0.767 43.559 45.100 -1.289 0.000 0.784 18 G HN 0.558 nan 8.290 nan 0.000 0.482 19 L N 0.134 121.386 121.223 0.048 0.000 2.317 19 L HA 0.705 5.015 4.340 -0.051 0.000 0.281 19 L C -0.436 176.657 176.870 0.371 0.000 1.024 19 L CA -1.122 53.854 54.840 0.226 0.000 0.810 19 L CB 2.044 44.167 42.059 0.106 0.000 1.240 19 L HN 0.247 nan 8.230 nan 0.000 0.427 20 V N 1.814 121.908 119.914 0.300 0.000 2.487 20 V HA 0.885 4.974 4.120 -0.051 0.000 0.298 20 V C 0.376 176.420 176.094 -0.083 0.000 1.028 20 V CA -0.318 62.072 62.300 0.149 0.000 0.860 20 V CB 1.060 33.063 31.823 0.300 0.000 0.991 20 V HN 1.020 nan 8.190 nan 0.000 0.427 21 G N 3.402 111.987 108.800 -0.358 0.000 2.707 21 G HA2 0.391 4.321 3.960 -0.051 0.000 0.686 21 G HA3 0.391 4.321 3.960 -0.051 0.000 0.686 21 G C -0.199 174.666 174.900 -0.058 0.000 1.315 21 G CA -0.304 44.548 45.100 -0.413 0.000 0.832 21 G HN 1.476 nan 8.290 nan 0.000 0.573 22 G N -1.089 107.729 108.800 0.030 0.000 2.571 22 G HA2 1.007 4.937 3.960 -0.051 0.000 0.304 22 G HA3 1.007 4.937 3.960 -0.051 0.000 0.304 22 G C 0.714 175.671 174.900 0.094 0.000 1.314 22 G CA 1.265 46.402 45.100 0.062 0.000 0.975 22 G HN 2.750 nan 8.290 nan 0.000 0.485 23 G N 0.050 108.897 108.800 0.077 0.000 2.584 23 G HA2 0.237 4.167 3.960 -0.051 0.000 0.229 23 G HA3 0.237 4.167 3.960 -0.051 0.000 0.229 23 G C 1.401 176.355 174.900 0.090 0.000 1.320 23 G CA 0.514 45.664 45.100 0.082 0.000 0.891 23 G HN 1.929 nan 8.290 nan 0.000 0.573 24 G N -0.283 108.572 108.800 0.093 0.000 2.517 24 G HA2 -0.144 3.785 3.960 -0.051 0.000 0.222 24 G HA3 -0.144 3.785 3.960 -0.051 0.000 0.222 24 G C 1.388 176.344 174.900 0.093 0.000 1.109 24 G CA 1.724 46.880 45.100 0.093 0.000 0.746 24 G HN 0.743 nan 8.290 nan 0.000 0.576 25 K N 0.507 120.975 120.400 0.113 0.000 2.404 25 K HA 0.109 4.398 4.320 -0.051 0.000 0.194 25 K C 0.621 177.381 176.600 0.267 0.000 1.023 25 K CA -0.275 56.108 56.287 0.160 0.000 1.094 25 K CB 0.402 33.009 32.500 0.178 0.000 0.841 25 K HN 0.443 nan 8.250 nan 0.000 0.523 26 E N 2.166 122.481 120.200 0.192 0.000 2.415 26 E HA -0.063 4.257 4.350 -0.051 0.000 0.263 26 E C -0.697 176.024 176.600 0.201 0.000 0.995 26 E CA 0.515 57.020 56.400 0.174 0.000 0.915 26 E CB 0.515 30.273 29.700 0.096 0.000 0.951 26 E HN 0.078 nan 8.360 nan 0.000 0.449 27 Q N 3.431 123.385 119.800 0.257 0.000 2.304 27 Q HA 0.128 4.438 4.340 -0.051 0.000 0.270 27 Q C -1.448 174.726 176.000 0.290 0.000 1.035 27 Q CA -0.809 55.168 55.803 0.290 0.000 0.781 27 Q CB 1.816 30.799 28.738 0.408 0.000 1.261 27 Q HN 0.565 nan 8.270 nan 0.000 0.444 28 Y N 2.677 123.054 120.300 0.129 0.000 2.436 28 Y HA 0.262 4.782 4.550 -0.051 0.000 0.343 28 Y C -0.820 175.140 175.900 0.101 0.000 1.008 28 Y CA -0.332 57.828 58.100 0.100 0.000 1.241 28 Y CB 0.672 39.188 38.460 0.094 0.000 1.153 28 Y HN 0.319 nan 8.280 nan 0.000 0.521 29 V N 7.411 127.088 119.914 -0.396 0.000 2.294 29 V HA 0.280 4.369 4.120 -0.051 0.000 0.272 29 V C 0.881 176.547 176.094 -0.713 0.000 1.027 29 V CA 0.444 62.525 62.300 -0.366 0.000 0.823 29 V CB 0.121 31.920 31.823 -0.039 0.000 1.030 29 V HN 0.981 nan 8.190 nan 0.000 0.457 30 E N 3.964 123.730 120.200 -0.723 0.000 2.106 30 E HA -0.166 4.153 4.350 -0.051 0.000 0.192 30 E C 1.225 177.671 176.600 -0.257 0.000 0.984 30 E CA 1.064 57.128 56.400 -0.560 0.000 0.806 30 E CB -0.171 29.406 29.700 -0.205 0.000 0.750 30 E HN 0.704 nan 8.360 nan 0.000 0.458 31 N N 0.949 119.549 118.700 -0.166 0.000 2.416 31 N HA 0.047 4.756 4.740 -0.051 0.000 0.271 31 N C 0.714 176.207 175.510 -0.027 0.000 1.245 31 N CA -0.249 52.756 53.050 -0.075 0.000 0.940 31 N CB 0.891 39.347 38.487 -0.052 0.000 1.175 31 N HN 0.212 nan 8.380 nan 0.000 0.483 32 L N 5.867 127.084 121.223 -0.009 0.000 2.046 32 L HA -0.102 4.208 4.340 -0.051 0.000 0.208 32 L C 2.276 179.227 176.870 0.134 0.000 1.077 32 L CA 1.912 56.796 54.840 0.073 0.000 0.747 32 L CB -1.012 41.070 42.059 0.038 0.000 0.896 32 L HN 0.565 nan 8.230 nan 0.000 0.432 33 V N -0.956 118.994 119.914 0.061 0.000 2.343 33 V HA -0.244 3.845 4.120 -0.051 0.000 0.247 33 V C 2.478 178.588 176.094 0.027 0.000 1.051 33 V CA 2.625 64.950 62.300 0.042 0.000 1.036 33 V CB -0.845 30.988 31.823 0.018 0.000 0.654 33 V HN 0.493 nan 8.190 nan 0.000 0.451 34 L N -1.636 119.595 121.223 0.012 0.000 2.156 34 L HA -0.040 4.270 4.340 -0.051 0.000 0.208 34 L C 2.220 179.066 176.870 -0.039 0.000 1.095 34 L CA 2.070 56.889 54.840 -0.036 0.000 0.770 34 L CB -0.575 41.442 42.059 -0.071 0.000 0.914 34 L HN 0.652 nan 8.230 nan 0.000 0.439 35 W N 1.101 122.311 121.300 -0.151 0.000 2.355 35 W HA -0.176 4.452 4.660 -0.052 0.000 0.309 35 W C 2.296 178.760 176.519 -0.092 0.000 1.206 35 W CA 2.126 59.385 57.345 -0.143 0.000 1.284 35 W CB -0.093 29.294 29.460 -0.121 0.000 1.145 35 W HN 0.230 nan 8.180 nan 0.000 0.502 36 E N -0.303 119.889 120.200 -0.013 0.000 2.150 36 E HA -0.220 4.099 4.350 -0.051 0.000 0.193 36 E C 1.811 178.303 176.600 -0.180 0.000 0.985 36 E CA 1.200 57.505 56.400 -0.159 0.000 0.814 36 E CB -0.332 29.371 29.700 0.005 0.000 0.752 36 E HN 0.275 nan 8.360 nan 0.000 0.466 37 N N 0.598 119.229 118.700 -0.114 0.000 2.331 37 N HA -0.088 4.621 4.740 -0.051 0.000 0.180 37 N C 1.634 177.075 175.510 -0.115 0.000 1.019 37 N CA 0.668 53.670 53.050 -0.080 0.000 0.881 37 N CB 0.039 38.502 38.487 -0.040 0.000 0.972 37 N HN 0.142 nan 8.380 nan 0.000 0.435 38 I N 1.407 121.851 120.570 -0.209 0.000 2.252 38 I HA -0.151 3.988 4.170 -0.051 0.000 0.245 38 I C 2.330 178.337 176.117 -0.182 0.000 1.102 38 I CA 0.661 61.835 61.300 -0.209 0.000 1.385 38 I CB -0.993 36.818 38.000 -0.316 0.000 1.064 38 I HN 0.115 nan 8.210 nan 0.000 0.414 39 I N -0.155 120.212 120.570 -0.337 0.000 2.353 39 I HA -0.215 3.924 4.170 -0.051 0.000 0.248 39 I C 2.377 178.434 176.117 -0.099 0.000 1.119 39 I CA 1.464 62.596 61.300 -0.279 0.000 1.417 39 I CB -0.344 37.355 38.000 -0.502 0.000 1.078 39 I HN 0.014 nan 8.210 nan 0.000 0.421 40 K N 0.697 121.039 120.400 -0.098 0.000 2.097 40 K HA -0.107 4.182 4.320 -0.051 0.000 0.206 40 K C 2.038 178.725 176.600 0.144 0.000 1.049 40 K CA 2.149 58.438 56.287 0.003 0.000 0.933 40 K CB -0.341 32.152 32.500 -0.011 0.000 0.717 40 K HN 0.443 nan 8.250 nan 0.000 0.442 41 T N 1.005 115.642 114.554 0.138 0.000 2.737 41 T HA -0.119 4.201 4.350 -0.051 0.000 0.265 41 T C 2.022 176.929 174.700 0.344 0.000 1.038 41 T CA 1.293 63.536 62.100 0.239 0.000 1.144 41 T CB -0.272 68.602 68.868 0.010 0.000 0.866 41 T HN 0.304 nan 8.240 nan 0.000 0.434 42 A N 0.839 123.794 122.820 0.225 0.000 1.883 42 A HA -0.165 4.125 4.320 -0.051 0.000 0.217 42 A C 2.084 179.830 177.584 0.270 0.000 1.186 42 A CA 1.760 53.943 52.037 0.244 0.000 0.624 42 A CB -1.255 17.802 19.000 0.094 0.000 0.822 42 A HN 0.557 nan 8.150 nan 0.000 0.444 43 Y N 0.491 120.830 120.300 0.065 0.000 2.228 43 Y HA -0.323 4.196 4.550 -0.051 0.000 0.285 43 Y C 2.414 178.314 175.900 -0.000 0.000 1.178 43 Y CA 1.485 59.597 58.100 0.020 0.000 1.202 43 Y CB -0.657 37.794 38.460 -0.015 0.000 0.974 43 Y HN 0.421 nan 8.280 nan 0.000 0.527 44 C N -0.635 118.676 119.300 0.019 0.000 2.472 44 C HA -0.039 4.390 4.460 -0.051 0.000 0.278 44 C C 1.843 176.540 174.990 -0.488 0.000 1.447 44 C CA 0.483 59.337 59.018 -0.273 0.000 1.773 44 C CB -2.011 25.519 27.740 -0.349 0.000 1.793 44 C HN 0.482 nan 8.230 nan 0.000 0.544 45 F N -0.613 119.349 119.950 0.021 0.000 2.682 45 F HA 0.340 4.837 4.527 -0.051 0.000 0.308 45 F C 1.775 177.568 175.800 -0.012 0.000 1.093 45 F CA -0.252 57.772 58.000 0.041 0.000 1.244 45 F CB -0.534 38.521 39.000 0.092 0.000 1.052 45 F HN 0.079 nan 8.300 nan 0.000 0.573 46 I N 0.167 120.756 120.570 0.032 0.000 2.151 46 I HA -0.229 3.911 4.170 -0.051 0.000 0.243 46 I C 1.287 177.396 176.117 -0.013 0.000 1.080 46 I CA 1.484 62.769 61.300 -0.025 0.000 1.339 46 I CB -0.596 37.324 38.000 -0.133 0.000 1.039 46 I HN 0.114 nan 8.210 nan 0.000 0.409 47 T N -0.694 113.832 114.554 -0.047 0.000 2.875 47 T HA 0.384 4.704 4.350 -0.051 0.000 0.284 47 T C -2.489 172.229 174.700 0.030 0.000 0.995 47 T CA -2.254 59.837 62.100 -0.015 0.000 1.060 47 T CB 1.224 70.064 68.868 -0.048 0.000 0.967 47 T HN -0.140 nan 8.240 nan 0.000 0.476 48 P HA 0.236 nan 4.420 nan 0.000 0.264 48 P C -0.473 176.893 177.300 0.111 0.000 1.183 48 P CA 0.075 63.255 63.100 0.134 0.000 0.763 48 P CB 0.603 32.359 31.700 0.094 0.000 0.807 49 S N 1.333 117.164 115.700 0.218 0.000 2.550 49 S HA 0.538 4.977 4.470 -0.051 0.000 0.270 49 S C -0.440 174.374 174.600 0.357 0.000 1.145 49 S CA -0.560 57.719 58.200 0.132 0.000 0.852 49 S CB 0.949 64.042 63.200 -0.178 0.000 1.119 49 S HN 0.472 nan 8.310 nan 0.000 0.465 50 S N 2.618 118.468 115.700 0.250 0.000 2.645 50 S HA 0.331 4.770 4.470 -0.051 0.000 0.266 50 S C 0.873 175.722 174.600 0.414 0.000 1.258 50 S CA -0.330 58.078 58.200 0.347 0.000 0.990 50 S CB 0.220 63.538 63.200 0.196 0.000 0.967 50 S HN 0.884 nan 8.310 nan 0.000 0.556 51 Y N 1.821 122.297 120.300 0.294 0.000 2.128 51 Y HA -0.204 4.315 4.550 -0.051 0.000 0.284 51 Y C 2.782 178.717 175.900 0.059 0.000 1.154 51 Y CA 2.733 60.894 58.100 0.102 0.000 1.149 51 Y CB -1.113 37.200 38.460 -0.244 0.000 0.976 51 Y HN 0.922 nan 8.280 nan 0.000 0.505 52 T N -1.461 113.190 114.554 0.162 0.000 2.737 52 T HA -0.142 4.177 4.350 -0.051 0.000 0.265 52 T C 2.121 176.750 174.700 -0.120 0.000 1.038 52 T CA 1.205 63.315 62.100 0.016 0.000 1.144 52 T CB -1.174 67.739 68.868 0.076 0.000 0.866 52 T HN 0.379 nan 8.240 nan 0.000 0.434 53 A N 2.149 124.930 122.820 -0.065 0.000 1.908 53 A HA 0.224 4.514 4.320 -0.051 0.000 0.218 53 A C 2.815 180.279 177.584 -0.201 0.000 1.181 53 A CA 2.125 54.098 52.037 -0.106 0.000 0.627 53 A CB -1.430 17.536 19.000 -0.057 0.000 0.818 53 A HN 0.750 nan 8.150 nan 0.000 0.445 54 A N -0.663 122.012 122.820 -0.243 0.000 1.930 54 A HA 0.005 4.294 4.320 -0.051 0.000 0.217 54 A C 2.085 179.322 177.584 -0.578 0.000 1.175 54 A CA 1.638 53.469 52.037 -0.344 0.000 0.627 54 A CB -0.597 18.173 19.000 -0.383 0.000 0.815 54 A HN 0.726 nan 8.150 nan 0.000 0.443 55 L N 0.563 121.231 121.223 -0.925 0.000 2.081 55 L HA -0.192 4.118 4.340 -0.051 0.000 0.212 55 L C 2.046 178.496 176.870 -0.699 0.000 1.080 55 L CA 2.456 56.469 54.840 -1.379 0.000 0.754 55 L CB -0.664 40.805 42.059 -0.983 0.000 0.893 55 L HN 0.545 nan 8.230 nan 0.000 0.433 56 E N -1.645 118.306 120.200 -0.414 0.000 2.285 56 E HA -0.106 4.213 4.350 -0.051 0.000 0.194 56 E C 1.800 178.279 176.600 -0.203 0.000 0.997 56 E CA 1.304 57.554 56.400 -0.249 0.000 0.845 56 E CB -0.124 29.474 29.700 -0.169 0.000 0.782 56 E HN 0.544 nan 8.360 nan 0.000 0.491 57 T N 1.106 115.527 114.554 -0.221 0.000 2.937 57 T HA 0.078 4.398 4.350 -0.051 0.000 0.260 57 T C 0.925 175.567 174.700 -0.097 0.000 1.051 57 T CA 0.567 62.586 62.100 -0.136 0.000 1.141 57 T CB 0.079 68.868 68.868 -0.132 0.000 0.879 57 T HN 0.131 nan 8.240 nan 0.000 0.459 58 A N 1.539 124.273 122.820 -0.144 0.000 2.440 58 A HA 0.532 4.821 4.320 -0.051 0.000 0.251 58 A C 0.978 178.529 177.584 -0.054 0.000 1.089 58 A CA 0.110 52.125 52.037 -0.037 0.000 0.779 58 A CB -0.439 18.610 19.000 0.083 0.000 1.022 58 A HN 0.511 nan 8.150 nan 0.000 0.492 59 N N 1.789 120.481 118.700 -0.013 0.000 2.623 59 N HA 0.440 5.150 4.740 -0.051 0.000 0.263 59 N C -0.005 175.503 175.510 -0.002 0.000 1.218 59 N CA 0.570 53.608 53.050 -0.020 0.000 0.949 59 N CB -0.721 37.753 38.487 -0.022 0.000 1.270 59 N HN 0.931 nan 8.380 nan 0.000 0.507 60 I N -4.548 116.031 120.570 0.014 0.000 2.730 60 I HA 0.705 4.845 4.170 -0.051 0.000 0.298 60 I C -2.891 173.252 176.117 0.043 0.000 1.089 60 I CA -2.634 58.695 61.300 0.048 0.000 1.041 60 I CB 2.120 40.182 38.000 0.103 0.000 1.235 60 I HN -0.201 nan 8.210 nan 0.000 0.423 61 P HA 0.085 nan 4.420 nan 0.000 0.266 61 P C 0.524 177.877 177.300 0.088 0.000 1.195 61 P CA -0.092 63.035 63.100 0.044 0.000 0.768 61 P CB 0.635 32.360 31.700 0.041 0.000 0.838 62 E N 2.750 122.989 120.200 0.066 0.000 2.114 62 E HA -0.311 4.008 4.350 -0.051 0.000 0.199 62 E C 2.080 178.785 176.600 0.176 0.000 1.008 62 E CA 2.454 58.922 56.400 0.114 0.000 0.810 62 E CB -0.150 29.595 29.700 0.075 0.000 0.739 62 E HN 0.507 nan 8.360 nan 0.000 0.456 63 K N 1.246 121.717 120.400 0.118 0.000 2.032 63 K HA -0.187 4.102 4.320 -0.051 0.000 0.209 63 K C 1.777 178.448 176.600 0.117 0.000 1.048 63 K CA 1.940 58.290 56.287 0.105 0.000 0.927 63 K CB -0.798 31.742 32.500 0.067 0.000 0.712 63 K HN 0.102 nan 8.250 nan 0.000 0.441 64 D N -0.963 119.505 120.400 0.114 0.000 2.149 64 D HA -0.020 4.589 4.640 -0.051 0.000 0.201 64 D C 1.738 178.119 176.300 0.135 0.000 0.972 64 D CA 0.822 54.880 54.000 0.098 0.000 0.835 64 D CB -0.301 40.543 40.800 0.074 0.000 0.966 64 D HN 0.431 nan 8.370 nan 0.000 0.476 65 F N 1.325 121.308 119.950 0.054 0.000 2.171 65 F HA -0.191 4.306 4.527 -0.050 0.000 0.300 65 F C 2.545 178.444 175.800 0.166 0.000 1.090 65 F CA 1.211 59.253 58.000 0.070 0.000 1.293 65 F CB -0.125 38.869 39.000 -0.009 0.000 1.013 65 F HN -0.162 nan 8.300 nan 0.000 0.486 66 S N 0.369 116.261 115.700 0.320 0.000 2.359 66 S HA -0.226 4.213 4.470 -0.051 0.000 0.224 66 S C 2.009 176.711 174.600 0.171 0.000 1.035 66 S CA 1.812 60.192 58.200 0.300 0.000 1.018 66 S CB -0.516 62.830 63.200 0.244 0.000 0.876 66 S HN 0.490 nan 8.310 nan 0.000 0.448 67 N N 0.817 119.581 118.700 0.107 0.000 2.104 67 N HA -0.069 4.640 4.740 -0.051 0.000 0.190 67 N C 1.923 177.467 175.510 0.057 0.000 1.024 67 N CA 1.536 54.628 53.050 0.070 0.000 0.853 67 N CB -1.057 37.453 38.487 0.039 0.000 1.008 67 N HN 0.459 nan 8.380 nan 0.000 0.424 68 C N 0.015 119.313 119.300 -0.002 0.000 2.450 68 C HA 0.033 4.463 4.460 -0.051 0.000 0.279 68 C C 2.501 177.472 174.990 -0.032 0.000 1.335 68 C CA -0.361 58.634 59.018 -0.038 0.000 1.749 68 C CB -1.397 26.276 27.740 -0.112 0.000 1.963 68 C HN 0.353 nan 8.230 nan 0.000 0.501 69 F N 2.501 122.281 119.950 -0.283 0.000 2.113 69 F HA -0.080 4.418 4.527 -0.049 0.000 0.297 69 F C 2.652 178.335 175.800 -0.195 0.000 1.103 69 F CA 2.339 60.154 58.000 -0.310 0.000 1.248 69 F CB -0.488 38.359 39.000 -0.255 0.000 0.999 69 F HN 0.109 nan 8.300 nan 0.000 0.475 70 R N 0.392 120.912 120.500 0.032 0.000 2.081 70 R HA -0.192 4.118 4.340 -0.051 0.000 0.235 70 R C 2.138 178.346 176.300 -0.154 0.000 1.131 70 R CA 1.731 57.787 56.100 -0.074 0.000 0.960 70 R CB -2.412 27.908 30.300 0.032 0.000 0.856 70 R HN 0.572 nan 8.270 nan 0.000 0.436 71 F N 1.296 121.135 119.950 -0.185 0.000 2.065 71 F HA -0.187 4.310 4.527 -0.051 0.000 0.298 71 F C 2.065 177.712 175.800 -0.255 0.000 1.112 71 F CA 2.188 60.083 58.000 -0.176 0.000 1.212 71 F CB -0.234 38.714 39.000 -0.087 0.000 0.975 71 F HN 0.143 nan 8.300 nan 0.000 0.476 72 L N 0.104 121.202 121.223 -0.207 0.000 2.109 72 L HA -0.179 4.131 4.340 -0.051 0.000 0.207 72 L C 2.613 179.160 176.870 -0.539 0.000 1.086 72 L CA 1.581 56.238 54.840 -0.305 0.000 0.760 72 L CB -0.746 41.201 42.059 -0.186 0.000 0.910 72 L HN 0.129 nan 8.230 nan 0.000 0.437 73 K N 0.553 120.557 120.400 -0.660 0.000 2.025 73 K HA -0.185 4.104 4.320 -0.051 0.000 0.207 73 K C 1.890 178.115 176.600 -0.627 0.000 1.049 73 K CA 1.512 57.423 56.287 -0.626 0.000 0.933 73 K CB 0.047 32.109 32.500 -0.731 0.000 0.714 73 K HN 0.326 nan 8.250 nan 0.000 0.438 74 E N 0.091 119.897 120.200 -0.657 0.000 2.268 74 E HA -0.094 4.226 4.350 -0.051 0.000 0.195 74 E C 1.227 177.130 176.600 -1.161 0.000 0.995 74 E CA 0.527 56.464 56.400 -0.772 0.000 0.836 74 E CB 0.082 29.492 29.700 -0.484 0.000 0.763 74 E HN 0.306 nan 8.360 nan 0.000 0.491 75 N N 0.087 118.085 118.700 -1.171 0.000 2.336 75 N HA 0.002 4.711 4.740 -0.051 0.000 0.189 75 N C -0.467 174.338 175.510 -1.176 0.000 1.113 75 N CA 0.210 52.434 53.050 -1.377 0.000 0.858 75 N CB 0.337 37.638 38.487 -1.976 0.000 0.970 75 N HN 0.047 nan 8.380 nan 0.000 0.471 76 F N -1.166 118.471 119.950 -0.522 0.000 3.084 76 F HA -0.245 4.251 4.527 -0.052 0.000 0.286 76 F C 0.677 176.483 175.800 0.010 0.000 0.855 76 F CA -0.140 57.734 58.000 -0.211 0.000 1.091 76 F CB -2.747 36.182 39.000 -0.118 0.000 1.177 76 F HN 0.008 nan 8.300 nan 0.000 0.542 77 F N 0.188 120.131 119.950 -0.011 0.000 2.335 77 F HA 0.207 4.703 4.527 -0.053 0.000 0.296 77 F C 1.679 177.409 175.800 -0.116 0.000 1.091 77 F CA 0.357 58.335 58.000 -0.038 0.000 1.399 77 F CB -0.248 38.680 39.000 -0.120 0.000 1.067 77 F HN 0.119 nan 8.300 nan 0.000 0.520 78 I N -0.046 120.511 120.570 -0.022 0.000 2.441 78 I HA 0.590 4.730 4.170 -0.051 0.000 0.295 78 I C -0.486 175.627 176.117 -0.007 0.000 0.994 78 I CA -1.158 60.074 61.300 -0.113 0.000 1.144 78 I CB 1.894 39.629 38.000 -0.442 0.000 1.314 78 I HN -0.014 nan 8.210 nan 0.000 0.445 79 I N 2.243 122.868 120.570 0.092 0.000 2.892 79 I HA 0.739 4.879 4.170 -0.051 0.000 0.306 79 I C -2.758 173.333 176.117 -0.044 0.000 1.078 79 I CA -2.886 58.463 61.300 0.082 0.000 1.032 79 I CB 1.813 39.901 38.000 0.145 0.000 1.229 79 I HN 0.274 nan 8.210 nan 0.000 0.435 80 P HA 0.045 nan 4.420 nan 0.000 0.264 80 P C 0.912 177.998 177.300 -0.357 0.000 1.183 80 P CA 0.334 63.037 63.100 -0.662 0.000 0.763 80 P CB 0.791 31.897 31.700 -0.991 0.000 0.807 81 G N 2.546 111.204 108.800 -0.236 0.000 2.450 81 G HA2 -0.338 3.591 3.960 -0.051 0.000 0.220 81 G HA3 -0.338 3.591 3.960 -0.051 0.000 0.220 81 G C 1.552 176.458 174.900 0.010 0.000 1.130 81 G CA 1.044 46.112 45.100 -0.053 0.000 0.760 81 G HN 0.584 nan 8.290 nan 0.000 0.557 82 E N 0.202 120.406 120.200 0.006 0.000 2.268 82 E HA -0.088 4.231 4.350 -0.051 0.000 0.195 82 E C 2.006 178.746 176.600 0.233 0.000 0.995 82 E CA 0.896 57.361 56.400 0.108 0.000 0.836 82 E CB -0.675 29.090 29.700 0.110 0.000 0.763 82 E HN 0.570 nan 8.360 nan 0.000 0.491 83 Y N 0.617 120.896 120.300 -0.034 0.000 2.509 83 Y HA 0.005 4.524 4.550 -0.051 0.000 0.293 83 Y C 2.223 178.121 175.900 -0.004 0.000 1.133 83 Y CA 0.606 58.682 58.100 -0.039 0.000 1.283 83 Y CB -0.718 37.730 38.460 -0.020 0.000 1.001 83 Y HN 0.376 nan 8.280 nan 0.000 0.555 84 N N 1.946 120.757 118.700 0.184 0.000 2.244 84 N HA -0.180 4.530 4.740 -0.051 0.000 0.183 84 N C -0.204 175.390 175.510 0.140 0.000 1.016 84 N CA 0.812 53.952 53.050 0.151 0.000 0.866 84 N CB -0.740 37.818 38.487 0.118 0.000 0.980 84 N HN 0.399 nan 8.380 nan 0.000 0.430 85 N N -0.110 118.654 118.700 0.106 0.000 2.903 85 N HA -0.259 4.450 4.740 -0.051 0.000 0.296 85 N C 0.385 175.982 175.510 0.146 0.000 1.037 85 N CA 0.739 53.850 53.050 0.102 0.000 0.841 85 N CB -1.544 36.981 38.487 0.063 0.000 0.958 85 N HN 0.326 nan 8.380 nan 0.000 0.605 86 S N -0.710 115.059 115.700 0.116 0.000 2.442 86 S HA -0.197 4.242 4.470 -0.051 0.000 0.236 86 S C 1.477 176.134 174.600 0.095 0.000 1.007 86 S CA 1.006 59.270 58.200 0.107 0.000 0.965 86 S CB -0.486 62.760 63.200 0.077 0.000 0.773 86 S HN 0.772 nan 8.310 nan 0.000 0.504 87 T N -1.859 112.749 114.554 0.090 0.000 3.145 87 T HA 0.359 4.679 4.350 -0.051 0.000 0.255 87 T C 0.072 174.822 174.700 0.084 0.000 1.039 87 T CA -0.491 61.652 62.100 0.072 0.000 0.928 87 T CB -0.124 68.776 68.868 0.053 0.000 1.029 87 T HN 0.268 nan 8.240 nan 0.000 0.554 88 E N 1.980 122.258 120.200 0.129 0.000 2.398 88 E HA 0.198 4.517 4.350 -0.051 0.000 0.263 88 E C 1.115 177.776 176.600 0.102 0.000 1.046 88 E CA -0.185 56.312 56.400 0.161 0.000 0.908 88 E CB 0.401 30.296 29.700 0.325 0.000 0.963 88 E HN 0.075 nan 8.360 nan 0.000 0.431 89 N N 1.920 120.667 118.700 0.078 0.000 2.157 89 N HA -0.273 4.437 4.740 -0.051 0.000 0.198 89 N C 0.036 175.534 175.510 -0.021 0.000 0.987 89 N CA 1.693 54.754 53.050 0.018 0.000 0.899 89 N CB -0.366 38.120 38.487 -0.001 0.000 1.077 89 N HN 0.408 nan 8.380 nan 0.000 0.586 90 N N -0.529 118.135 118.700 -0.060 0.000 2.500 90 N HA 0.190 4.899 4.740 -0.051 0.000 0.291 90 N C 0.329 175.707 175.510 -0.221 0.000 1.092 90 N CA -0.344 52.642 53.050 -0.106 0.000 0.890 90 N CB 1.365 39.822 38.487 -0.051 0.000 1.466 90 N HN -0.011 nan 8.380 nan 0.000 0.507 91 R N 2.299 122.602 120.500 -0.328 0.000 2.165 91 R HA -0.212 4.097 4.340 -0.051 0.000 0.254 91 R C 0.191 176.186 176.300 -0.508 0.000 1.153 91 R CA 2.112 57.904 56.100 -0.514 0.000 0.971 91 R CB -0.023 29.738 30.300 -0.898 0.000 0.878 91 R HN 0.620 nan 8.270 nan 0.000 0.449 92 Y N -0.625 119.536 120.300 -0.232 0.000 2.458 92 Y HA 0.324 4.842 4.550 -0.053 0.000 0.256 92 Y C 2.359 177.793 175.900 -0.777 0.000 1.159 92 Y CA 0.309 58.197 58.100 -0.354 0.000 1.261 92 Y CB -0.291 38.060 38.460 -0.182 0.000 1.119 92 Y HN 0.236 nan 8.280 nan 0.000 0.524 93 S N 0.977 116.305 115.700 -0.620 0.000 2.380 93 S HA -0.253 4.186 4.470 -0.051 0.000 0.229 93 S C 2.240 176.575 174.600 -0.441 0.000 1.043 93 S CA 1.613 59.401 58.200 -0.687 0.000 1.038 93 S CB -0.246 62.787 63.200 -0.278 0.000 0.872 93 S HN 0.179 nan 8.310 nan 0.000 0.456 94 R N 1.232 121.575 120.500 -0.261 0.000 2.096 94 R HA 0.009 4.318 4.340 -0.051 0.000 0.235 94 R C 1.552 177.775 176.300 -0.129 0.000 1.127 94 R CA 1.013 57.031 56.100 -0.136 0.000 0.968 94 R CB -0.989 29.254 30.300 -0.096 0.000 0.861 94 R HN 0.555 nan 8.270 nan 0.000 0.440 95 N N 0.272 118.856 118.700 -0.192 0.000 2.453 95 N HA -0.082 4.627 4.740 -0.051 0.000 0.183 95 N C 1.405 176.756 175.510 -0.264 0.000 1.041 95 N CA 0.621 53.514 53.050 -0.261 0.000 0.900 95 N CB -0.208 38.140 38.487 -0.232 0.000 0.961 95 N HN 0.096 nan 8.380 nan 0.000 0.443 96 F N 1.321 121.179 119.950 -0.153 0.000 2.186 96 F HA 0.020 4.516 4.527 -0.051 0.000 0.299 96 F C 2.166 177.935 175.800 -0.051 0.000 1.090 96 F CA 0.261 58.231 58.000 -0.050 0.000 1.307 96 F CB -0.996 38.047 39.000 0.071 0.000 1.019 96 F HN -0.007 nan 8.300 nan 0.000 0.489 97 L N -0.884 120.447 121.223 0.181 0.000 2.083 97 L HA -0.260 4.049 4.340 -0.051 0.000 0.209 97 L C 2.493 179.315 176.870 -0.081 0.000 1.083 97 L CA 1.880 56.824 54.840 0.173 0.000 0.752 97 L CB -1.209 41.002 42.059 0.254 0.000 0.899 97 L HN 0.197 nan 8.230 nan 0.000 0.433 98 H N 0.011 118.955 119.070 -0.210 0.000 2.267 98 H HA -0.234 4.295 4.556 -0.045 0.000 0.297 98 H C 2.226 177.481 175.328 -0.123 0.000 1.080 98 H CA 2.227 58.146 56.048 -0.215 0.000 1.278 98 H CB -0.263 29.336 29.762 -0.273 0.000 1.365 98 H HN 0.170 nan 8.280 nan 0.000 0.489 99 Y N 0.945 121.090 120.300 -0.258 0.000 2.128 99 Y HA -0.231 4.288 4.550 -0.051 0.000 0.284 99 Y C 2.824 178.560 175.900 -0.273 0.000 1.154 99 Y CA 1.442 59.259 58.100 -0.472 0.000 1.149 99 Y CB -1.109 37.083 38.460 -0.448 0.000 0.976 99 Y HN 0.401 nan 8.280 nan 0.000 0.505 100 Q N -0.109 119.681 119.800 -0.016 0.000 2.096 100 Q HA -0.202 4.108 4.340 -0.051 0.000 0.204 100 Q C 2.430 178.376 176.000 -0.090 0.000 0.982 100 Q CA 2.228 58.062 55.803 0.051 0.000 0.850 100 Q CB -0.445 28.462 28.738 0.283 0.000 0.901 100 Q HN 0.604 nan 8.270 nan 0.000 0.422 101 S N -0.591 114.825 115.700 -0.473 0.000 2.469 101 S HA -0.145 4.295 4.470 -0.051 0.000 0.238 101 S C 1.186 175.489 174.600 -0.494 0.000 0.998 101 S CA 0.762 58.540 58.200 -0.703 0.000 0.957 101 S CB -0.235 62.331 63.200 -1.058 0.000 0.764 101 S HN 0.409 nan 8.310 nan 0.000 0.514 102 Y N 1.496 121.652 120.300 -0.239 0.000 2.493 102 Y HA 0.440 4.957 4.550 -0.054 0.000 0.275 102 Y C 1.815 177.289 175.900 -0.711 0.000 1.183 102 Y CA -0.192 57.780 58.100 -0.212 0.000 1.258 102 Y CB 0.106 38.557 38.460 -0.015 0.000 1.108 102 Y HN 0.394 nan 8.280 nan 0.000 0.521 103 G N 0.173 108.400 108.800 -0.955 0.000 2.143 103 G HA2 -0.211 3.718 3.960 -0.051 0.000 0.249 103 G HA3 -0.211 3.718 3.960 -0.051 0.000 0.249 103 G C 0.237 174.869 174.900 -0.445 0.000 0.981 103 G CA 0.040 44.255 45.100 -1.476 0.000 0.665 103 G HN 0.603 nan 8.290 nan 0.000 0.528 104 A N -0.390 122.278 122.820 -0.252 0.000 2.295 104 A HA 0.701 4.990 4.320 -0.051 0.000 0.318 104 A C 0.362 177.672 177.584 -0.456 0.000 1.134 104 A CA -0.255 51.637 52.037 -0.241 0.000 0.827 104 A CB 0.668 19.546 19.000 -0.204 0.000 1.136 104 A HN 0.471 nan 8.150 nan 0.000 0.493 105 N N 1.805 120.008 118.700 -0.829 0.000 2.401 105 N HA 0.206 4.915 4.740 -0.051 0.000 0.255 105 N C -1.928 173.197 175.510 -0.642 0.000 1.110 105 N CA -1.963 50.377 53.050 -1.183 0.000 0.949 105 N CB 1.099 38.883 38.487 -1.172 0.000 1.110 105 N HN 0.171 nan 8.380 nan 0.000 0.490 106 P HA -0.144 nan 4.420 nan 0.000 0.215 106 P C 1.430 178.355 177.300 -0.625 0.000 1.153 106 P CA 0.768 63.566 63.100 -0.503 0.000 0.853 106 P CB 0.374 31.604 31.700 -0.784 0.000 0.788 107 V N -0.707 118.826 119.914 -0.635 0.000 2.490 107 V HA -0.208 3.881 4.120 -0.051 0.000 0.250 107 V C 2.401 178.323 176.094 -0.285 0.000 1.061 107 V CA 1.550 63.607 62.300 -0.405 0.000 1.064 107 V CB -1.133 30.519 31.823 -0.286 0.000 0.670 107 V HN 0.081 nan 8.190 nan 0.000 0.461 108 L N -1.033 119.996 121.223 -0.324 0.000 2.131 108 L HA -0.069 4.241 4.340 -0.051 0.000 0.206 108 L C 2.424 179.126 176.870 -0.280 0.000 1.087 108 L CA 0.714 55.397 54.840 -0.261 0.000 0.767 108 L CB -0.597 41.309 42.059 -0.256 0.000 0.917 108 L HN 0.170 nan 8.230 nan 0.000 0.441 109 V N -0.353 119.326 119.914 -0.391 0.000 2.295 109 V HA -0.304 3.786 4.120 -0.051 0.000 0.246 109 V C 2.511 178.369 176.094 -0.392 0.000 1.049 109 V CA 1.752 63.764 62.300 -0.481 0.000 1.024 109 V CB -0.464 30.792 31.823 -0.945 0.000 0.648 109 V HN 0.399 nan 8.190 nan 0.000 0.447 110 Q N 0.383 119.987 119.800 -0.327 0.000 2.112 110 Q HA -0.275 4.035 4.340 -0.051 0.000 0.206 110 Q C 1.828 177.734 176.000 -0.156 0.000 0.987 110 Q CA 2.458 58.151 55.803 -0.184 0.000 0.858 110 Q CB -0.590 28.133 28.738 -0.025 0.000 0.905 110 Q HN 0.745 nan 8.270 nan 0.000 0.420 111 D N -0.947 119.369 120.400 -0.141 0.000 2.144 111 D HA -0.127 4.482 4.640 -0.051 0.000 0.199 111 D C 1.457 177.697 176.300 -0.100 0.000 0.984 111 D CA 1.180 55.120 54.000 -0.100 0.000 0.834 111 D CB 0.153 40.896 40.800 -0.094 0.000 0.955 111 D HN 0.205 nan 8.370 nan 0.000 0.465 112 K N -0.290 120.032 120.400 -0.130 0.000 2.097 112 K HA -0.077 4.213 4.320 -0.051 0.000 0.206 112 K C 2.176 178.720 176.600 -0.094 0.000 1.049 112 K CA 0.718 56.936 56.287 -0.116 0.000 0.933 112 K CB -0.064 32.351 32.500 -0.142 0.000 0.717 112 K HN 0.249 nan 8.250 nan 0.000 0.442 113 L N 1.105 122.262 121.223 -0.110 0.000 2.056 113 L HA -0.153 4.157 4.340 -0.051 0.000 0.207 113 L C 2.635 179.470 176.870 -0.058 0.000 1.078 113 L CA 1.009 55.801 54.840 -0.080 0.000 0.749 113 L CB -0.481 41.513 42.059 -0.110 0.000 0.901 113 L HN 0.121 nan 8.230 nan 0.000 0.433 114 K N 0.635 120.994 120.400 -0.070 0.000 2.097 114 K HA -0.145 4.144 4.320 -0.051 0.000 0.206 114 K C 1.424 178.018 176.600 -0.011 0.000 1.049 114 K CA 1.280 57.549 56.287 -0.030 0.000 0.933 114 K CB -0.104 32.384 32.500 -0.020 0.000 0.717 114 K HN 0.381 nan 8.250 nan 0.000 0.442 115 N N 0.501 119.187 118.700 -0.023 0.000 2.398 115 N HA 0.014 4.723 4.740 -0.051 0.000 0.188 115 N C -0.085 175.424 175.510 -0.002 0.000 1.122 115 N CA 0.098 53.141 53.050 -0.012 0.000 0.866 115 N CB 0.498 38.971 38.487 -0.024 0.000 0.970 115 N HN 0.122 nan 8.380 nan 0.000 0.462 116 A N 0.908 123.729 122.820 0.003 0.000 2.303 116 A HA 0.474 4.764 4.320 -0.051 0.000 0.317 116 A C 0.002 177.614 177.584 0.046 0.000 1.149 116 A CA -0.430 51.622 52.037 0.025 0.000 0.822 116 A CB 1.110 20.125 19.000 0.025 0.000 1.131 116 A HN 0.016 nan 8.150 nan 0.000 0.493 117 K N 0.876 121.317 120.400 0.069 0.000 2.244 117 K HA 0.611 4.900 4.320 -0.051 0.000 0.260 117 K C -1.438 175.232 176.600 0.117 0.000 0.951 117 K CA -0.579 55.758 56.287 0.083 0.000 0.826 117 K CB 2.177 34.731 32.500 0.090 0.000 1.108 117 K HN 0.363 nan 8.250 nan 0.000 0.433 118 V N 2.827 122.804 119.914 0.105 0.000 2.588 118 V HA 0.262 4.352 4.120 -0.051 0.000 0.304 118 V C -0.387 175.760 176.094 0.089 0.000 1.042 118 V CA -1.034 61.343 62.300 0.127 0.000 0.877 118 V CB 1.986 33.877 31.823 0.113 0.000 0.996 118 V HN 0.476 nan 8.190 nan 0.000 0.425 119 V N 5.696 125.670 119.914 0.099 0.000 2.465 119 V HA 0.415 4.504 4.120 -0.051 0.000 0.279 119 V C -0.084 175.989 176.094 -0.035 0.000 1.045 119 V CA -0.407 61.864 62.300 -0.049 0.000 0.938 119 V CB 1.586 33.229 31.823 -0.301 0.000 0.986 119 V HN 0.580 nan 8.190 nan 0.000 0.467 120 I N 6.449 126.983 120.570 -0.060 0.000 2.337 120 I HA 0.242 4.382 4.170 -0.051 0.000 0.285 120 I C -0.301 175.763 176.117 -0.088 0.000 1.041 120 I CA -0.508 60.771 61.300 -0.035 0.000 1.199 120 I CB 1.185 39.179 38.000 -0.010 0.000 1.370 120 I HN 0.386 nan 8.210 nan 0.000 0.470 121 L N 7.118 128.279 121.223 -0.103 0.000 2.302 121 L HA 0.713 5.022 4.340 -0.051 0.000 0.285 121 L C 0.298 177.125 176.870 -0.072 0.000 1.090 121 L CA 0.065 54.815 54.840 -0.150 0.000 0.866 121 L CB 0.081 42.006 42.059 -0.224 0.000 1.244 121 L HN 0.781 nan 8.230 nan 0.000 0.435 122 G N 3.479 112.248 108.800 -0.051 0.000 3.435 122 G HA2 -0.125 3.805 3.960 -0.051 0.000 0.683 122 G HA3 -0.125 3.805 3.960 -0.051 0.000 0.683 122 G C -0.290 174.617 174.900 0.011 0.000 1.189 122 G CA -0.451 44.642 45.100 -0.012 0.000 1.069 122 G HN 0.646 nan 8.290 nan 0.000 0.508 123 C N 3.400 122.721 119.300 0.035 0.000 2.422 123 C HA 0.681 5.111 4.460 -0.051 0.000 0.301 123 C C 1.763 176.811 174.990 0.097 0.000 1.444 123 C CA 0.210 59.264 59.018 0.061 0.000 1.771 123 C CB -0.866 26.927 27.740 0.089 0.000 2.834 123 C HN 1.139 nan 8.230 nan 0.000 0.545 124 G N 0.492 109.337 108.800 0.075 0.000 2.882 124 G HA2 0.459 4.388 3.960 -0.051 0.000 0.164 124 G HA3 0.459 4.388 3.960 -0.051 0.000 0.164 124 G C 1.282 176.214 174.900 0.053 0.000 1.429 124 G CA 0.605 45.760 45.100 0.092 0.000 1.059 124 G HN 0.358 nan 8.290 nan 0.000 0.581 125 G N -0.117 108.741 108.800 0.097 0.000 2.459 125 G HA2 -0.158 3.771 3.960 -0.051 0.000 0.217 125 G HA3 -0.158 3.771 3.960 -0.051 0.000 0.217 125 G C 1.633 176.620 174.900 0.145 0.000 1.183 125 G CA 1.098 46.269 45.100 0.118 0.000 0.776 125 G HN 0.320 nan 8.290 nan 0.000 0.552 126 I N 1.775 122.429 120.570 0.139 0.000 2.179 126 I HA -0.086 4.053 4.170 -0.051 0.000 0.242 126 I C 3.091 179.258 176.117 0.084 0.000 1.088 126 I CA 1.459 62.826 61.300 0.112 0.000 1.357 126 I CB -1.611 36.436 38.000 0.079 0.000 1.051 126 I HN 0.250 nan 8.210 nan 0.000 0.409 127 G N 1.184 110.015 108.800 0.051 0.000 2.446 127 G HA2 -0.272 3.657 3.960 -0.051 0.000 0.217 127 G HA3 -0.272 3.657 3.960 -0.051 0.000 0.217 127 G C 1.521 176.411 174.900 -0.017 0.000 1.168 127 G CA 0.652 45.765 45.100 0.021 0.000 0.771 127 G HN 0.397 nan 8.290 nan 0.000 0.551 128 N N 0.193 118.849 118.700 -0.074 0.000 2.021 128 N HA -0.182 4.527 4.740 -0.051 0.000 0.198 128 N C 1.973 177.377 175.510 -0.176 0.000 1.041 128 N CA 1.716 54.644 53.050 -0.204 0.000 0.862 128 N CB -0.308 37.972 38.487 -0.346 0.000 1.048 128 N HN 0.428 nan 8.380 nan 0.000 0.427 129 H N 0.105 119.122 119.070 -0.089 0.000 2.357 129 H HA -0.002 4.545 4.556 -0.016 0.000 0.301 129 H C 2.230 177.532 175.328 -0.043 0.000 1.082 129 H CA 1.093 57.102 56.048 -0.065 0.000 1.342 129 H CB -0.136 29.593 29.762 -0.054 0.000 1.389 129 H HN -0.022 nan 8.280 nan 0.000 0.511 130 V N 0.328 120.292 119.914 0.083 0.000 2.295 130 V HA -0.272 3.818 4.120 -0.051 0.000 0.246 130 V C 2.526 178.634 176.094 0.024 0.000 1.049 130 V CA 1.919 64.247 62.300 0.048 0.000 1.024 130 V CB -0.781 31.072 31.823 0.050 0.000 0.648 130 V HN 0.623 nan 8.190 nan 0.000 0.447 131 S N -0.324 115.379 115.700 0.005 0.000 2.382 131 S HA -0.186 4.253 4.470 -0.051 0.000 0.228 131 S C 2.023 176.618 174.600 -0.009 0.000 1.027 131 S CA 1.770 59.970 58.200 -0.000 0.000 0.991 131 S CB -0.568 62.625 63.200 -0.010 0.000 0.823 131 S HN 0.312 nan 8.310 nan 0.000 0.469 132 V N 1.647 121.537 119.914 -0.041 0.000 2.379 132 V HA -0.015 4.074 4.120 -0.051 0.000 0.245 132 V C 2.263 178.350 176.094 -0.011 0.000 1.044 132 V CA 1.601 63.875 62.300 -0.044 0.000 1.036 132 V CB -0.552 31.209 31.823 -0.103 0.000 0.664 132 V HN 0.605 nan 8.190 nan 0.000 0.453 133 I N -0.347 120.222 120.570 -0.002 0.000 2.163 133 I HA -0.294 3.845 4.170 -0.051 0.000 0.243 133 I C 2.353 178.493 176.117 0.038 0.000 1.085 133 I CA 1.839 63.149 61.300 0.018 0.000 1.347 133 I CB -0.369 37.643 38.000 0.021 0.000 1.044 133 I HN 0.281 nan 8.210 nan 0.000 0.408 134 L N 0.380 121.627 121.223 0.040 0.000 2.046 134 L HA -0.201 4.108 4.340 -0.051 0.000 0.208 134 L C 2.885 179.791 176.870 0.060 0.000 1.077 134 L CA 1.400 56.272 54.840 0.053 0.000 0.747 134 L CB -0.822 41.269 42.059 0.052 0.000 0.896 134 L HN 0.263 nan 8.230 nan 0.000 0.432 135 A N 0.288 123.140 122.820 0.053 0.000 1.902 135 A HA -0.204 4.085 4.320 -0.051 0.000 0.217 135 A C 2.360 180.010 177.584 0.110 0.000 1.181 135 A CA 2.270 54.347 52.037 0.067 0.000 0.623 135 A CB -0.888 18.137 19.000 0.042 0.000 0.818 135 A HN 0.526 nan 8.150 nan 0.000 0.443 136 T N -4.053 110.558 114.554 0.096 0.000 3.088 136 T HA 0.079 4.398 4.350 -0.051 0.000 0.259 136 T C 1.577 176.416 174.700 0.230 0.000 1.122 136 T CA 1.285 63.462 62.100 0.129 0.000 1.095 136 T CB -0.024 68.877 68.868 0.054 0.000 0.930 136 T HN 0.185 nan 8.240 nan 0.000 0.508 137 S N 0.476 116.275 115.700 0.165 0.000 2.558 137 S HA 0.440 4.880 4.470 -0.051 0.000 0.217 137 S C 1.579 176.157 174.600 -0.037 0.000 0.975 137 S CA 0.322 58.601 58.200 0.132 0.000 0.912 137 S CB -0.136 63.124 63.200 0.099 0.000 0.776 137 S HN 0.982 nan 8.310 nan 0.000 0.526 138 G N 1.724 110.561 108.800 0.062 0.000 2.140 138 G HA2 -0.178 3.752 3.960 -0.051 0.000 0.211 138 G HA3 -0.178 3.752 3.960 -0.051 0.000 0.211 138 G C -0.029 174.838 174.900 -0.056 0.000 1.013 138 G CA -0.615 44.447 45.100 -0.064 0.000 0.705 138 G HN 0.383 nan 8.290 nan 0.000 0.508 139 I N 1.568 122.141 120.570 0.005 0.000 2.662 139 I HA 0.119 4.259 4.170 -0.051 0.000 0.285 139 I C 1.942 178.080 176.117 0.034 0.000 1.161 139 I CA 1.403 62.715 61.300 0.019 0.000 1.415 139 I CB 0.513 38.539 38.000 0.044 0.000 1.385 139 I HN 0.181 nan 8.210 nan 0.000 0.552 140 G N 5.915 114.731 108.800 0.027 0.000 2.421 140 G HA2 -0.123 3.807 3.960 -0.051 0.000 0.217 140 G HA3 -0.123 3.807 3.960 -0.051 0.000 0.217 140 G C 0.624 175.548 174.900 0.041 0.000 1.143 140 G CA 0.175 45.297 45.100 0.037 0.000 0.784 140 G HN 0.679 nan 8.290 nan 0.000 0.541 141 E N -0.359 119.866 120.200 0.041 0.000 2.260 141 E HA 0.521 4.840 4.350 -0.051 0.000 0.266 141 E C -1.474 175.151 176.600 0.043 0.000 0.887 141 E CA -0.600 55.824 56.400 0.040 0.000 0.777 141 E CB 1.487 31.211 29.700 0.040 0.000 1.205 141 E HN 0.040 nan 8.360 nan 0.000 0.414 142 I N 5.698 126.289 120.570 0.035 0.000 2.418 142 I HA 0.381 4.520 4.170 -0.051 0.000 0.287 142 I C -0.588 175.538 176.117 0.015 0.000 1.008 142 I CA -0.746 60.573 61.300 0.030 0.000 1.104 142 I CB 1.642 39.660 38.000 0.030 0.000 1.264 142 I HN 0.475 nan 8.210 nan 0.000 0.438 143 I N 7.275 127.847 120.570 0.003 0.000 2.354 143 I HA 0.321 4.460 4.170 -0.051 0.000 0.286 143 I C -0.502 175.586 176.117 -0.048 0.000 1.007 143 I CA -0.344 60.942 61.300 -0.024 0.000 1.167 143 I CB 1.024 39.003 38.000 -0.036 0.000 1.320 143 I HN 0.298 nan 8.210 nan 0.000 0.458 144 L N 7.560 128.761 121.223 -0.037 0.000 2.260 144 L HA 0.518 4.828 4.340 -0.051 0.000 0.289 144 L C -0.369 176.467 176.870 -0.057 0.000 1.057 144 L CA -0.241 54.578 54.840 -0.035 0.000 0.811 144 L CB 0.597 42.653 42.059 -0.004 0.000 1.184 144 L HN 0.480 nan 8.230 nan 0.000 0.429 145 I N 3.498 124.020 120.570 -0.080 0.000 2.410 145 I HA 0.493 4.632 4.170 -0.051 0.000 0.286 145 I C -0.719 175.358 176.117 -0.067 0.000 1.009 145 I CA -0.220 61.019 61.300 -0.101 0.000 1.111 145 I CB 1.693 39.583 38.000 -0.183 0.000 1.262 145 I HN 0.616 nan 8.210 nan 0.000 0.443 146 D N 3.996 124.368 120.400 -0.046 0.000 2.798 146 D HA 0.131 4.740 4.640 -0.051 0.000 0.265 146 D C -1.019 175.269 176.300 -0.019 0.000 1.223 146 D CA -0.311 53.676 54.000 -0.021 0.000 0.743 146 D CB 2.037 42.843 40.800 0.009 0.000 1.276 146 D HN 0.433 nan 8.370 nan 0.000 0.421 147 N N 0.738 119.431 118.700 -0.011 0.000 2.143 147 N HA 0.107 4.817 4.740 -0.051 0.000 0.229 147 N C -1.096 174.406 175.510 -0.013 0.000 1.294 147 N CA -0.132 52.910 53.050 -0.014 0.000 0.883 147 N CB 0.593 39.073 38.487 -0.011 0.000 1.148 147 N HN 0.301 nan 8.380 nan 0.000 0.511 148 D N 0.037 120.432 120.400 -0.008 0.000 2.277 148 D HA 0.330 4.940 4.640 -0.051 0.000 0.250 148 D C -0.475 175.805 176.300 -0.034 0.000 1.032 148 D CA 0.066 54.058 54.000 -0.014 0.000 0.947 148 D CB 1.067 41.868 40.800 0.002 0.000 1.159 148 D HN -0.051 nan 8.370 nan 0.000 0.460 149 Q N 0.442 120.213 119.800 -0.049 0.000 2.215 149 Q HA 0.533 4.842 4.340 -0.051 0.000 0.256 149 Q C -0.449 175.489 176.000 -0.104 0.000 0.972 149 Q CA -0.552 55.199 55.803 -0.086 0.000 0.889 149 Q CB 1.495 30.189 28.738 -0.074 0.000 1.281 149 Q HN 0.428 nan 8.270 nan 0.000 0.456 150 I N 1.546 122.002 120.570 -0.189 0.000 2.496 150 I HA 0.089 4.228 4.170 -0.051 0.000 0.285 150 I C 0.282 176.335 176.117 -0.106 0.000 1.080 150 I CA 0.239 61.407 61.300 -0.220 0.000 1.404 150 I CB 0.515 38.227 38.000 -0.480 0.000 1.403 150 I HN 0.438 nan 8.210 nan 0.000 0.539 151 E N 4.204 124.380 120.200 -0.039 0.000 2.263 151 E HA 0.163 4.483 4.350 -0.051 0.000 0.264 151 E C 0.377 176.983 176.600 0.009 0.000 0.923 151 E CA -0.732 55.658 56.400 -0.016 0.000 0.802 151 E CB 1.136 30.833 29.700 -0.006 0.000 1.228 151 E HN 0.605 nan 8.360 nan 0.000 0.417 152 N N 0.602 119.305 118.700 0.005 0.000 2.205 152 N HA -0.192 4.518 4.740 -0.051 0.000 0.186 152 N C 1.458 176.987 175.510 0.030 0.000 1.015 152 N CA 1.691 54.751 53.050 0.016 0.000 0.862 152 N CB -0.590 37.901 38.487 0.007 0.000 0.986 152 N HN 0.392 nan 8.380 nan 0.000 0.429 153 T N 0.435 115.004 114.554 0.026 0.000 2.962 153 T HA 0.022 4.341 4.350 -0.051 0.000 0.270 153 T C 1.312 176.040 174.700 0.046 0.000 1.088 153 T CA 1.042 63.159 62.100 0.028 0.000 1.127 153 T CB -0.585 68.292 68.868 0.016 0.000 0.883 153 T HN 0.436 nan 8.240 nan 0.000 0.493 154 N N 0.360 119.104 118.700 0.073 0.000 2.364 154 N HA 0.034 4.743 4.740 -0.051 0.000 0.183 154 N C 1.532 177.113 175.510 0.118 0.000 1.022 154 N CA 0.588 53.709 53.050 0.118 0.000 0.883 154 N CB -0.145 38.464 38.487 0.203 0.000 0.965 154 N HN 0.391 nan 8.380 nan 0.000 0.438 155 L N 0.677 121.959 121.223 0.099 0.000 2.465 155 L HA -0.064 4.245 4.340 -0.051 0.000 0.224 155 L C 2.370 179.267 176.870 0.045 0.000 1.145 155 L CA 0.763 55.654 54.840 0.086 0.000 0.834 155 L CB -0.770 41.333 42.059 0.074 0.000 0.944 155 L HN 0.361 nan 8.230 nan 0.000 0.451 156 T N -1.947 112.627 114.554 0.034 0.000 2.962 156 T HA -0.137 4.182 4.350 -0.051 0.000 0.270 156 T C 1.754 176.450 174.700 -0.007 0.000 1.088 156 T CA 1.000 63.106 62.100 0.010 0.000 1.127 156 T CB -0.009 68.864 68.868 0.008 0.000 0.883 156 T HN 0.417 nan 8.240 nan 0.000 0.493 157 R N -0.010 120.497 120.500 0.012 0.000 2.580 157 R HA 0.160 4.470 4.340 -0.051 0.000 0.285 157 R C 0.167 176.510 176.300 0.071 0.000 0.947 157 R CA -0.121 55.999 56.100 0.034 0.000 1.102 157 R CB -0.376 29.912 30.300 -0.020 0.000 1.696 157 R HN 0.397 nan 8.270 nan 0.000 0.506 158 Q N 2.344 122.136 119.800 -0.012 0.000 2.815 158 Q HA 0.158 4.468 4.340 -0.051 0.000 0.235 158 Q C 0.946 176.747 176.000 -0.331 0.000 1.354 158 Q CA -0.083 55.597 55.803 -0.205 0.000 0.953 158 Q CB 1.300 29.927 28.738 -0.185 0.000 1.613 158 Q HN -0.000 nan 8.270 nan 0.000 0.572 159 V N 2.565 122.304 119.914 -0.292 0.000 2.568 159 V HA -0.244 3.845 4.120 -0.051 0.000 0.253 159 V C 1.439 177.380 176.094 -0.255 0.000 1.072 159 V CA 1.723 63.868 62.300 -0.257 0.000 1.084 159 V CB -0.063 31.527 31.823 -0.389 0.000 0.676 159 V HN 0.724 nan 8.190 nan 0.000 0.469 160 L N -0.919 120.067 121.223 -0.395 0.000 2.492 160 L HA 0.120 4.430 4.340 -0.051 0.000 0.223 160 L C 0.343 177.231 176.870 0.030 0.000 1.132 160 L CA 0.017 54.720 54.840 -0.227 0.000 0.850 160 L CB -0.324 41.580 42.059 -0.257 0.000 0.966 160 L HN 0.225 nan 8.230 nan 0.000 0.454 161 F N -0.447 119.481 119.950 -0.036 0.000 2.399 161 F HA 0.395 4.898 4.527 -0.041 0.000 0.334 161 F C 0.692 176.481 175.800 -0.019 0.000 1.097 161 F CA -1.218 56.769 58.000 -0.023 0.000 1.076 161 F CB 1.141 40.132 39.000 -0.016 0.000 1.162 161 F HN -0.269 nan 8.300 nan 0.000 0.495 162 S N 1.049 116.860 115.700 0.185 0.000 2.704 162 S HA 0.270 4.709 4.470 -0.051 0.000 0.305 162 S C 1.036 175.669 174.600 0.054 0.000 1.107 162 S CA -0.738 57.514 58.200 0.088 0.000 0.993 162 S CB 1.744 64.976 63.200 0.053 0.000 1.110 162 S HN 0.650 nan 8.310 nan 0.000 0.534 163 E N 0.998 121.218 120.200 0.034 0.000 2.097 163 E HA -0.220 4.100 4.350 -0.051 0.000 0.196 163 E C 0.849 177.447 176.600 -0.003 0.000 1.000 163 E CA 1.587 57.996 56.400 0.015 0.000 0.804 163 E CB -0.154 29.552 29.700 0.011 0.000 0.740 163 E HN 0.546 nan 8.360 nan 0.000 0.454 164 D N 0.898 121.297 120.400 -0.002 0.000 2.265 164 D HA -0.161 4.449 4.640 -0.051 0.000 0.208 164 D C 1.046 177.326 176.300 -0.033 0.000 0.977 164 D CA 0.904 54.896 54.000 -0.013 0.000 0.871 164 D CB -0.291 40.505 40.800 -0.007 0.000 0.925 164 D HN 0.189 nan 8.370 nan 0.000 0.485 165 D N 0.306 120.679 120.400 -0.045 0.000 2.354 165 D HA 0.018 4.628 4.640 -0.051 0.000 0.209 165 D C 0.442 176.651 176.300 -0.152 0.000 1.015 165 D CA -0.037 53.899 54.000 -0.106 0.000 0.867 165 D CB 0.598 41.312 40.800 -0.145 0.000 0.933 165 D HN 0.041 nan 8.370 nan 0.000 0.520 166 V N 0.787 120.639 119.914 -0.103 0.000 2.681 166 V HA 0.191 4.281 4.120 -0.051 0.000 0.306 166 V C 1.783 177.819 176.094 -0.096 0.000 1.077 166 V CA 1.500 63.741 62.300 -0.098 0.000 1.224 166 V CB 0.491 32.283 31.823 -0.052 0.000 0.879 166 V HN 0.519 nan 8.190 nan 0.000 0.494 167 G N 3.870 112.607 108.800 -0.104 0.000 2.258 167 G HA2 -0.220 3.709 3.960 -0.051 0.000 0.233 167 G HA3 -0.220 3.709 3.960 -0.051 0.000 0.233 167 G C 0.288 175.128 174.900 -0.100 0.000 1.006 167 G CA 0.226 45.275 45.100 -0.085 0.000 0.620 167 G HN 0.628 nan 8.290 nan 0.000 0.511 168 K N 0.914 121.232 120.400 -0.137 0.000 2.107 168 K HA 0.412 4.701 4.320 -0.051 0.000 0.251 168 K C 0.029 176.530 176.600 -0.165 0.000 1.012 168 K CA -0.715 55.489 56.287 -0.138 0.000 0.920 168 K CB 0.323 32.734 32.500 -0.147 0.000 1.033 168 K HN 0.168 nan 8.250 nan 0.000 0.478 169 N N 2.230 120.857 118.700 -0.123 0.000 2.497 169 N HA -0.008 4.702 4.740 -0.051 0.000 0.268 169 N C 0.600 176.032 175.510 -0.131 0.000 1.171 169 N CA 0.212 53.200 53.050 -0.104 0.000 0.948 169 N CB 1.008 39.460 38.487 -0.059 0.000 1.069 169 N HN 0.439 nan 8.380 nan 0.000 0.460 170 K N 0.778 121.109 120.400 -0.114 0.000 2.020 170 K HA -0.194 4.095 4.320 -0.051 0.000 0.212 170 K C 1.927 178.580 176.600 0.089 0.000 1.050 170 K CA 2.100 58.369 56.287 -0.030 0.000 0.929 170 K CB -0.340 32.236 32.500 0.126 0.000 0.714 170 K HN 0.706 nan 8.250 nan 0.000 0.443 171 T N -0.801 113.782 114.554 0.048 0.000 2.759 171 T HA -0.219 4.100 4.350 -0.051 0.000 0.269 171 T C 1.911 176.634 174.700 0.038 0.000 1.042 171 T CA 1.576 63.704 62.100 0.045 0.000 1.140 171 T CB -0.201 68.674 68.868 0.011 0.000 0.864 171 T HN 0.342 nan 8.240 nan 0.000 0.455 172 E N 0.381 120.586 120.200 0.009 0.000 2.072 172 E HA -0.092 4.227 4.350 -0.051 0.000 0.191 172 E C 2.211 178.823 176.600 0.021 0.000 0.985 172 E CA 1.116 57.518 56.400 0.003 0.000 0.801 172 E CB -0.082 29.605 29.700 -0.022 0.000 0.750 172 E HN 0.456 nan 8.360 nan 0.000 0.452 173 V N 1.126 121.053 119.914 0.023 0.000 2.453 173 V HA -0.224 3.865 4.120 -0.051 0.000 0.247 173 V C 2.312 178.518 176.094 0.187 0.000 1.048 173 V CA 1.314 63.659 62.300 0.074 0.000 1.049 173 V CB -0.336 31.468 31.823 -0.030 0.000 0.672 173 V HN 0.318 nan 8.190 nan 0.000 0.457 174 I N 0.177 120.898 120.570 0.250 0.000 2.163 174 I HA -0.309 3.830 4.170 -0.051 0.000 0.243 174 I C 2.596 178.758 176.117 0.076 0.000 1.085 174 I CA 2.065 63.462 61.300 0.161 0.000 1.347 174 I CB -0.436 37.641 38.000 0.128 0.000 1.044 174 I HN 0.283 nan 8.210 nan 0.000 0.408 175 K N 1.206 121.642 120.400 0.060 0.000 2.044 175 K HA -0.275 4.014 4.320 -0.051 0.000 0.210 175 K C 2.396 179.015 176.600 0.031 0.000 1.049 175 K CA 1.744 58.053 56.287 0.035 0.000 0.927 175 K CB -0.196 32.319 32.500 0.025 0.000 0.713 175 K HN 0.119 nan 8.250 nan 0.000 0.443 176 R N 0.320 120.842 120.500 0.036 0.000 2.083 176 R HA -0.155 4.154 4.340 -0.051 0.000 0.237 176 R C 1.941 178.257 176.300 0.027 0.000 1.137 176 R CA 1.876 57.992 56.100 0.028 0.000 0.951 176 R CB -0.071 30.245 30.300 0.027 0.000 0.851 176 R HN 0.264 nan 8.270 nan 0.000 0.434 177 E N 0.630 120.853 120.200 0.039 0.000 2.106 177 E HA -0.144 4.176 4.350 -0.051 0.000 0.192 177 E C 2.130 178.735 176.600 0.007 0.000 0.984 177 E CA 0.840 57.254 56.400 0.024 0.000 0.806 177 E CB -0.134 29.585 29.700 0.032 0.000 0.750 177 E HN 0.427 nan 8.360 nan 0.000 0.458 178 L N 0.133 121.363 121.223 0.010 0.000 2.056 178 L HA -0.164 4.145 4.340 -0.051 0.000 0.207 178 L C 2.229 179.105 176.870 0.011 0.000 1.078 178 L CA 0.589 55.432 54.840 0.006 0.000 0.749 178 L CB -0.349 41.717 42.059 0.012 0.000 0.901 178 L HN 0.149 nan 8.230 nan 0.000 0.433 179 L N -0.084 121.147 121.223 0.013 0.000 2.291 179 L HA -0.126 4.183 4.340 -0.051 0.000 0.214 179 L C 2.387 179.260 176.870 0.005 0.000 1.120 179 L CA 1.499 56.347 54.840 0.012 0.000 0.799 179 L CB -0.926 41.141 42.059 0.013 0.000 0.925 179 L HN 0.195 nan 8.230 nan 0.000 0.446 180 K N -0.778 119.624 120.400 0.003 0.000 2.148 180 K HA -0.117 4.172 4.320 -0.051 0.000 0.204 180 K C 2.160 178.754 176.600 -0.010 0.000 1.050 180 K CA 1.041 57.326 56.287 -0.003 0.000 0.942 180 K CB 0.092 32.591 32.500 -0.002 0.000 0.724 180 K HN 0.255 nan 8.250 nan 0.000 0.446 181 R N -0.195 120.300 120.500 -0.009 0.000 2.090 181 R HA 0.038 4.348 4.340 -0.051 0.000 0.219 181 R C 0.544 176.835 176.300 -0.015 0.000 1.100 181 R CA 0.571 56.662 56.100 -0.015 0.000 0.991 181 R CB 0.186 30.477 30.300 -0.015 0.000 0.893 181 R HN -0.035 nan 8.270 nan 0.000 0.443 182 N N -0.130 118.570 118.700 0.001 0.000 2.648 182 N HA 0.018 4.728 4.740 -0.051 0.000 0.261 182 N C -0.154 175.366 175.510 0.015 0.000 1.138 182 N CA -0.155 52.900 53.050 0.008 0.000 0.804 182 N CB 1.419 39.936 38.487 0.050 0.000 1.237 182 N HN 0.007 nan 8.380 nan 0.000 0.532 183 S N 1.246 116.947 115.700 0.001 0.000 2.507 183 S HA -0.007 4.432 4.470 -0.051 0.000 0.235 183 S C 0.869 175.481 174.600 0.019 0.000 0.988 183 S CA 0.636 58.840 58.200 0.007 0.000 0.944 183 S CB 0.060 63.258 63.200 -0.003 0.000 0.762 183 S HN 0.477 nan 8.310 nan 0.000 0.526 184 E N 0.955 121.173 120.200 0.030 0.000 2.489 184 E HA 0.241 4.561 4.350 -0.051 0.000 0.193 184 E C 0.814 177.458 176.600 0.073 0.000 1.057 184 E CA 0.109 56.540 56.400 0.051 0.000 0.866 184 E CB -0.008 29.729 29.700 0.062 0.000 0.916 184 E HN 0.828 nan 8.360 nan 0.000 0.500 185 I N -2.440 118.171 120.570 0.069 0.000 3.217 185 I HA 0.414 4.553 4.170 -0.051 0.000 0.308 185 I C 0.094 176.238 176.117 0.046 0.000 1.091 185 I CA -1.192 60.148 61.300 0.067 0.000 1.013 185 I CB 1.842 39.889 38.000 0.078 0.000 1.250 185 I HN -0.268 nan 8.210 nan 0.000 0.496 186 S N 1.552 117.277 115.700 0.041 0.000 2.482 186 S HA 0.841 5.280 4.470 -0.051 0.000 0.303 186 S C -0.856 173.761 174.600 0.029 0.000 1.091 186 S CA -0.508 57.711 58.200 0.031 0.000 1.057 186 S CB 1.619 64.836 63.200 0.029 0.000 1.031 186 S HN 0.602 nan 8.310 nan 0.000 0.485 187 V N 2.931 122.859 119.914 0.023 0.000 2.789 187 V HA 0.859 4.948 4.120 -0.051 0.000 0.311 187 V C -0.130 175.972 176.094 0.013 0.000 1.073 187 V CA -0.510 61.801 62.300 0.019 0.000 0.921 187 V CB 1.800 33.634 31.823 0.020 0.000 1.009 187 V HN 1.201 nan 8.190 nan 0.000 0.426 188 S N 2.731 118.436 115.700 0.008 0.000 2.651 188 S HA 0.843 5.283 4.470 -0.051 0.000 0.279 188 S C -1.233 173.363 174.600 -0.007 0.000 1.148 188 S CA -1.002 57.199 58.200 0.001 0.000 0.837 188 S CB 2.621 65.822 63.200 0.001 0.000 1.138 188 S HN 0.697 nan 8.310 nan 0.000 0.478 189 E N 0.147 120.340 120.200 -0.012 0.000 2.288 189 E HA 0.633 4.953 4.350 -0.051 0.000 0.268 189 E C -1.305 175.277 176.600 -0.030 0.000 0.885 189 E CA -0.764 55.624 56.400 -0.020 0.000 0.767 189 E CB 2.269 31.961 29.700 -0.012 0.000 1.220 189 E HN 0.588 nan 8.360 nan 0.000 0.427 190 I N 1.651 122.194 120.570 -0.044 0.000 2.468 190 I HA 0.349 4.488 4.170 -0.051 0.000 0.284 190 I C -0.507 175.579 176.117 -0.051 0.000 1.038 190 I CA -0.916 60.352 61.300 -0.053 0.000 1.083 190 I CB 1.770 39.722 38.000 -0.080 0.000 1.223 190 I HN 0.556 nan 8.210 nan 0.000 0.443 191 A N 8.388 131.185 122.820 -0.039 0.000 2.544 191 A HA 0.604 4.893 4.320 -0.051 0.000 0.301 191 A C -0.505 177.056 177.584 -0.038 0.000 1.368 191 A CA 0.175 52.191 52.037 -0.034 0.000 1.045 191 A CB 0.018 19.002 19.000 -0.026 0.000 1.129 191 A HN 0.724 nan 8.150 nan 0.000 0.540 192 L N 2.718 123.914 121.223 -0.044 0.000 2.565 192 L HA 0.393 4.703 4.340 -0.051 0.000 0.261 192 L C -1.347 175.498 176.870 -0.041 0.000 0.932 192 L CA -0.584 54.226 54.840 -0.051 0.000 0.878 192 L CB 2.308 44.318 42.059 -0.083 0.000 1.333 192 L HN 0.778 nan 8.230 nan 0.000 0.409 193 N N 4.187 122.874 118.700 -0.022 0.000 2.372 193 N HA 0.436 5.146 4.740 -0.051 0.000 0.285 193 N C -0.671 174.844 175.510 0.009 0.000 1.008 193 N CA -0.664 52.387 53.050 0.002 0.000 0.880 193 N CB 1.374 39.880 38.487 0.032 0.000 1.239 193 N HN 0.404 nan 8.380 nan 0.000 0.484 194 I N 3.447 124.026 120.570 0.015 0.000 2.471 194 I HA 0.007 4.147 4.170 -0.051 0.000 0.294 194 I C 0.679 176.878 176.117 0.136 0.000 1.123 194 I CA 0.209 61.533 61.300 0.040 0.000 1.336 194 I CB -0.331 37.702 38.000 0.055 0.000 1.430 194 I HN 0.634 nan 8.210 nan 0.000 0.533 195 N N 4.755 123.500 118.700 0.076 0.000 2.402 195 N HA -0.022 4.688 4.740 -0.051 0.000 0.174 195 N C 0.182 175.713 175.510 0.035 0.000 1.027 195 N CA 0.537 53.646 53.050 0.099 0.000 0.891 195 N CB 0.499 39.014 38.487 0.046 0.000 1.016 195 N HN 0.711 nan 8.380 nan 0.000 0.439 196 D N -2.732 117.546 120.400 -0.202 0.000 2.610 196 D HA 0.085 4.694 4.640 -0.051 0.000 0.271 196 D C 0.627 176.446 176.300 -0.802 0.000 1.174 196 D CA -0.846 52.721 54.000 -0.721 0.000 0.949 196 D CB 0.542 41.079 40.800 -0.437 0.000 1.430 196 D HN -0.134 nan 8.370 nan 0.000 0.467 197 Y N 0.166 119.660 120.300 -1.344 0.000 2.181 197 Y HA -0.288 4.232 4.550 -0.051 0.000 0.284 197 Y C 2.338 178.072 175.900 -0.277 0.000 1.179 197 Y CA 2.954 60.593 58.100 -0.770 0.000 1.179 197 Y CB -0.436 37.601 38.460 -0.705 0.000 0.973 197 Y HN 0.600 nan 8.280 nan 0.000 0.519 198 T N -3.228 111.268 114.554 -0.096 0.000 2.995 198 T HA -0.134 4.185 4.350 -0.051 0.000 0.269 198 T C 1.436 176.126 174.700 -0.017 0.000 1.091 198 T CA 1.197 63.322 62.100 0.042 0.000 1.128 198 T CB -0.402 68.493 68.868 0.045 0.000 0.891 198 T HN 0.322 nan 8.240 nan 0.000 0.492 199 D N 1.266 121.590 120.400 -0.126 0.000 2.309 199 D HA 0.046 4.656 4.640 -0.051 0.000 0.212 199 D C 1.877 178.058 176.300 -0.199 0.000 0.968 199 D CA 0.429 54.357 54.000 -0.120 0.000 0.882 199 D CB -0.200 40.535 40.800 -0.109 0.000 0.918 199 D HN 0.419 nan 8.370 nan 0.000 0.503 200 L N -0.123 120.882 121.223 -0.364 0.000 2.201 200 L HA -0.145 4.164 4.340 -0.051 0.000 0.212 200 L C 1.859 178.287 176.870 -0.737 0.000 1.105 200 L CA 0.844 55.280 54.840 -0.674 0.000 0.775 200 L CB -0.351 41.075 42.059 -1.055 0.000 0.913 200 L HN 0.085 nan 8.230 nan 0.000 0.440 201 H N -0.321 118.561 119.070 -0.313 0.000 2.518 201 H HA -0.118 4.408 4.556 -0.050 0.000 0.289 201 H C 1.843 177.156 175.328 -0.025 0.000 1.051 201 H CA 0.970 57.020 56.048 0.003 0.000 1.280 201 H CB 0.013 29.836 29.762 0.102 0.000 1.380 201 H HN 0.211 nan 8.280 nan 0.000 0.566 202 K N 0.258 120.645 120.400 -0.021 0.000 2.459 202 K HA 0.073 4.363 4.320 -0.051 0.000 0.193 202 K C -0.196 176.343 176.600 -0.103 0.000 1.030 202 K CA 0.098 56.359 56.287 -0.042 0.000 1.026 202 K CB 0.794 33.255 32.500 -0.065 0.000 0.809 202 K HN 0.014 nan 8.250 nan 0.000 0.504 203 V N 4.520 124.319 119.914 -0.192 0.000 2.406 203 V HA 0.131 4.220 4.120 -0.051 0.000 0.272 203 V C -1.965 174.109 176.094 -0.034 0.000 1.043 203 V CA -1.923 60.193 62.300 -0.307 0.000 0.915 203 V CB 0.721 32.055 31.823 -0.816 0.000 0.988 203 V HN 0.106 nan 8.190 nan 0.000 0.466 204 P HA 0.149 nan 4.420 nan 0.000 0.274 204 P C -0.181 177.327 177.300 0.347 0.000 1.237 204 P CA -0.444 62.742 63.100 0.145 0.000 0.793 204 P CB 0.867 32.609 31.700 0.071 0.000 0.977 205 E N 0.202 120.592 120.200 0.318 0.000 2.413 205 E HA 0.364 4.684 4.350 -0.051 0.000 0.263 205 E C -0.678 176.102 176.600 0.299 0.000 1.015 205 E CA -0.219 56.377 56.400 0.327 0.000 0.916 205 E CB 0.267 30.081 29.700 0.189 0.000 0.947 205 E HN 0.562 nan 8.360 nan 0.000 0.440 206 A N 3.596 126.613 122.820 0.328 0.000 2.588 206 A HA 0.241 4.530 4.320 -0.051 0.000 0.290 206 A C -0.236 177.478 177.584 0.217 0.000 1.136 206 A CA -0.506 51.689 52.037 0.264 0.000 0.681 206 A CB 1.023 20.216 19.000 0.322 0.000 1.282 206 A HN 0.701 nan 8.150 nan 0.000 0.421 207 D N -0.527 119.989 120.400 0.192 0.000 2.178 207 D HA 0.091 4.700 4.640 -0.051 0.000 0.201 207 D C 0.354 176.820 176.300 0.277 0.000 0.980 207 D CA 2.283 56.406 54.000 0.205 0.000 0.842 207 D CB 0.197 41.102 40.800 0.175 0.000 0.948 207 D HN 0.451 nan 8.370 nan 0.000 0.472 208 I N -1.394 119.338 120.570 0.269 0.000 2.800 208 I HA 0.201 4.340 4.170 -0.051 0.000 0.294 208 I C -1.737 174.624 176.117 0.406 0.000 1.538 208 I CA -0.920 60.517 61.300 0.230 0.000 1.010 208 I CB 1.203 39.286 38.000 0.138 0.000 1.381 208 I HN -0.222 nan 8.210 nan 0.000 0.462 209 W N 6.177 127.545 121.300 0.114 0.000 2.433 209 W HA 0.556 5.184 4.660 -0.054 0.000 0.315 209 W C -0.589 175.993 176.519 0.104 0.000 1.087 209 W CA -1.027 56.378 57.345 0.100 0.000 1.205 209 W CB 1.424 30.943 29.460 0.099 0.000 1.288 209 W HN 0.036 nan 8.180 nan 0.000 0.504 210 V N 4.984 125.057 119.914 0.266 0.000 2.348 210 V HA 0.241 4.331 4.120 -0.051 0.000 0.270 210 V C -0.142 176.038 176.094 0.142 0.000 1.037 210 V CA -0.831 61.577 62.300 0.179 0.000 0.872 210 V CB 0.690 32.582 31.823 0.114 0.000 1.002 210 V HN 0.226 nan 8.190 nan 0.000 0.464 211 V N 5.083 125.097 119.914 0.167 0.000 2.328 211 V HA 0.381 4.470 4.120 -0.051 0.000 0.278 211 V C 0.727 176.850 176.094 0.048 0.000 1.021 211 V CA 0.222 62.581 62.300 0.097 0.000 0.838 211 V CB 1.332 33.216 31.823 0.101 0.000 0.999 211 V HN 0.997 nan 8.190 nan 0.000 0.447 212 S N 2.558 118.264 115.700 0.009 0.000 2.787 212 S HA 0.398 4.837 4.470 -0.051 0.000 0.255 212 S C 0.699 175.278 174.600 -0.035 0.000 1.051 212 S CA 0.306 58.495 58.200 -0.019 0.000 1.124 212 S CB 0.565 63.763 63.200 -0.003 0.000 1.104 212 S HN 0.899 nan 8.310 nan 0.000 0.623 213 A N 2.679 125.480 122.820 -0.032 0.000 2.477 213 A HA 0.476 4.765 4.320 -0.051 0.000 0.246 213 A C 0.809 178.367 177.584 -0.043 0.000 1.078 213 A CA 0.346 52.367 52.037 -0.026 0.000 0.770 213 A CB 0.138 19.118 19.000 -0.033 0.000 1.011 213 A HN 0.537 nan 8.150 nan 0.000 0.494 214 D N 0.144 120.540 120.400 -0.007 0.000 2.525 214 D HA 0.033 4.642 4.640 -0.051 0.000 0.231 214 D C 0.057 176.387 176.300 0.049 0.000 1.216 214 D CA 0.115 54.111 54.000 -0.005 0.000 0.813 214 D CB -0.282 40.523 40.800 0.010 0.000 1.108 214 D HN 0.613 nan 8.370 nan 0.000 0.524 215 H N 1.335 120.376 119.070 -0.048 0.000 2.505 215 H HA 0.382 4.907 4.556 -0.052 0.000 0.338 215 H C -2.573 172.708 175.328 -0.077 0.000 1.057 215 H CA -1.430 54.600 56.048 -0.030 0.000 1.202 215 H CB 2.616 32.387 29.762 0.015 0.000 1.466 215 H HN -0.096 nan 8.280 nan 0.000 0.499 216 P HA -0.014 nan 4.420 nan 0.000 0.289 216 P C 1.139 178.234 177.300 -0.341 0.000 1.299 216 P CA -0.448 62.317 63.100 -0.558 0.000 0.766 216 P CB 0.588 31.984 31.700 -0.506 0.000 1.226 217 F N 0.384 120.189 119.950 -0.242 0.000 2.192 217 F HA -0.179 4.317 4.527 -0.053 0.000 0.301 217 F C 1.231 176.861 175.800 -0.283 0.000 1.079 217 F CA 1.653 59.546 58.000 -0.179 0.000 1.303 217 F CB -1.775 37.166 39.000 -0.099 0.000 1.024 217 F HN 0.174 nan 8.300 nan 0.000 0.494 218 N N 1.380 119.247 118.700 -1.389 0.000 2.268 218 N HA -0.034 4.675 4.740 -0.051 0.000 0.204 218 N C 1.350 176.093 175.510 -1.278 0.000 1.124 218 N CA 0.388 52.686 53.050 -1.253 0.000 0.838 218 N CB -0.350 37.312 38.487 -1.375 0.000 0.994 218 N HN 0.468 nan 8.380 nan 0.000 0.489 219 L N 0.595 121.164 121.223 -1.090 0.000 2.043 219 L HA -0.083 4.226 4.340 -0.051 0.000 0.212 219 L C 1.990 178.558 176.870 -0.503 0.000 1.075 219 L CA 1.220 55.564 54.840 -0.827 0.000 0.752 219 L CB -0.646 41.155 42.059 -0.430 0.000 0.891 219 L HN 0.152 nan 8.230 nan 0.000 0.432 220 I N 0.040 120.317 120.570 -0.489 0.000 2.264 220 I HA -0.301 3.839 4.170 -0.051 0.000 0.248 220 I C 1.982 177.783 176.117 -0.526 0.000 1.111 220 I CA 1.692 62.681 61.300 -0.519 0.000 1.382 220 I CB -0.639 36.981 38.000 -0.634 0.000 1.060 220 I HN 0.453 nan 8.210 nan 0.000 0.418 221 N N -0.697 117.734 118.700 -0.447 0.000 2.171 221 N HA -0.190 4.519 4.740 -0.051 0.000 0.184 221 N C 1.479 176.995 175.510 0.010 0.000 1.021 221 N CA 1.452 54.370 53.050 -0.220 0.000 0.854 221 N CB -0.394 37.985 38.487 -0.180 0.000 0.994 221 N HN 0.330 nan 8.380 nan 0.000 0.426 222 W N 1.220 122.478 121.300 -0.069 0.000 2.333 222 W HA -0.067 4.563 4.660 -0.049 0.000 0.316 222 W C 2.147 178.681 176.519 0.025 0.000 1.215 222 W CA 0.299 57.712 57.345 0.113 0.000 1.278 222 W CB -1.349 28.162 29.460 0.085 0.000 1.154 222 W HN -0.108 nan 8.180 nan 0.000 0.486 223 V N 1.063 121.025 119.914 0.080 0.000 2.282 223 V HA -0.377 3.712 4.120 -0.051 0.000 0.249 223 V C 2.159 178.097 176.094 -0.261 0.000 1.057 223 V CA 2.477 64.713 62.300 -0.107 0.000 1.032 223 V CB -1.314 30.358 31.823 -0.251 0.000 0.645 223 V HN 0.214 nan 8.190 nan 0.000 0.447 224 N N 0.351 118.850 118.700 -0.335 0.000 2.043 224 N HA -0.246 4.463 4.740 -0.051 0.000 0.193 224 N C 1.891 177.339 175.510 -0.104 0.000 1.037 224 N CA 2.115 54.996 53.050 -0.281 0.000 0.851 224 N CB -0.312 38.106 38.487 -0.115 0.000 1.027 224 N HN 0.485 nan 8.380 nan 0.000 0.422 225 K N -1.030 119.402 120.400 0.054 0.000 2.032 225 K HA -0.257 4.032 4.320 -0.051 0.000 0.209 225 K C 2.130 178.838 176.600 0.180 0.000 1.048 225 K CA 1.484 57.853 56.287 0.138 0.000 0.927 225 K CB -0.499 32.144 32.500 0.238 0.000 0.712 225 K HN 0.362 nan 8.250 nan 0.000 0.441 226 Y N 0.978 121.359 120.300 0.135 0.000 2.128 226 Y HA -0.315 4.204 4.550 -0.051 0.000 0.284 226 Y C 2.300 178.107 175.900 -0.155 0.000 1.154 226 Y CA 1.915 59.986 58.100 -0.048 0.000 1.149 226 Y CB -0.395 37.886 38.460 -0.299 0.000 0.976 226 Y HN 0.199 nan 8.280 nan 0.000 0.505 227 C N -1.217 118.037 119.300 -0.076 0.000 2.457 227 C HA -0.102 4.327 4.460 -0.051 0.000 0.278 227 C C 2.763 177.710 174.990 -0.071 0.000 1.309 227 C CA 0.863 59.783 59.018 -0.163 0.000 1.735 227 C CB -1.099 26.560 27.740 -0.134 0.000 1.992 227 C HN 0.496 nan 8.230 nan 0.000 0.493 228 V N 1.226 121.056 119.914 -0.141 0.000 2.287 228 V HA -0.228 3.861 4.120 -0.051 0.000 0.248 228 V C 3.035 179.118 176.094 -0.018 0.000 1.053 228 V CA 2.698 64.966 62.300 -0.053 0.000 1.027 228 V CB -1.142 30.609 31.823 -0.121 0.000 0.646 228 V HN 0.620 nan 8.190 nan 0.000 0.447 229 R N -0.009 120.434 120.500 -0.095 0.000 2.092 229 R HA 0.087 4.397 4.340 -0.051 0.000 0.231 229 R C 2.106 178.299 176.300 -0.177 0.000 1.119 229 R CA 1.765 57.795 56.100 -0.116 0.000 0.970 229 R CB -1.384 28.844 30.300 -0.119 0.000 0.864 229 R HN 0.644 nan 8.270 nan 0.000 0.440 230 A N 0.282 122.915 122.820 -0.311 0.000 2.238 230 A HA 0.207 4.497 4.320 -0.051 0.000 0.208 230 A C 0.626 178.131 177.584 -0.132 0.000 1.177 230 A CA 0.439 52.294 52.037 -0.303 0.000 0.804 230 A CB -0.557 18.109 19.000 -0.556 0.000 0.823 230 A HN 0.754 nan 8.150 nan 0.000 0.482 231 N N -0.953 117.716 118.700 -0.051 0.000 2.725 231 N HA -0.204 4.505 4.740 -0.051 0.000 0.251 231 N C -0.199 175.304 175.510 -0.012 0.000 1.031 231 N CA 0.892 53.946 53.050 0.008 0.000 0.720 231 N CB -0.939 37.542 38.487 -0.009 0.000 0.930 231 N HN 0.653 nan 8.380 nan 0.000 0.543 232 Q N 0.346 120.132 119.800 -0.024 0.000 2.372 232 Q HA 0.443 4.752 4.340 -0.051 0.000 0.259 232 Q C -2.735 173.252 176.000 -0.022 0.000 0.993 232 Q CA -2.243 53.474 55.803 -0.144 0.000 0.854 232 Q CB 1.365 29.821 28.738 -0.469 0.000 1.231 232 Q HN 0.015 nan 8.270 nan 0.000 0.462 233 P HA 0.068 nan 4.420 nan 0.000 0.266 233 P C -1.555 175.743 177.300 -0.003 0.000 1.195 233 P CA 0.335 63.377 63.100 -0.095 0.000 0.768 233 P CB 0.100 31.708 31.700 -0.153 0.000 0.838 234 Y N 1.282 121.550 120.300 -0.053 0.000 2.581 234 Y HA 0.748 5.267 4.550 -0.053 0.000 0.337 234 Y C -1.752 174.153 175.900 0.009 0.000 1.108 234 Y CA -1.593 56.517 58.100 0.016 0.000 1.033 234 Y CB 1.135 39.632 38.460 0.061 0.000 1.318 234 Y HN 0.275 nan 8.280 nan 0.000 0.459 235 I N 3.235 123.893 120.570 0.145 0.000 2.545 235 I HA 0.422 4.562 4.170 -0.051 0.000 0.292 235 I C -1.428 174.842 176.117 0.255 0.000 1.040 235 I CA -0.795 60.554 61.300 0.081 0.000 1.068 235 I CB 1.595 39.615 38.000 0.032 0.000 1.251 235 I HN 0.955 nan 8.210 nan 0.000 0.424 236 N N 5.574 124.422 118.700 0.247 0.000 2.443 236 N HA 0.763 5.473 4.740 -0.051 0.000 0.295 236 N C -1.342 174.271 175.510 0.173 0.000 1.076 236 N CA -0.297 52.887 53.050 0.223 0.000 0.919 236 N CB 1.700 40.338 38.487 0.251 0.000 1.176 236 N HN 0.714 nan 8.380 nan 0.000 0.487 237 A N 1.608 124.501 122.820 0.123 0.000 2.574 237 A HA 0.785 5.074 4.320 -0.051 0.000 0.297 237 A C -0.326 177.263 177.584 0.008 0.000 1.062 237 A CA -0.093 52.016 52.037 0.120 0.000 0.686 237 A CB 1.601 20.689 19.000 0.146 0.000 1.285 237 A HN 0.881 nan 8.150 nan 0.000 0.403 238 G N -0.346 108.439 108.800 -0.025 0.000 2.498 238 G HA2 0.651 4.580 3.960 -0.051 0.000 0.181 238 G HA3 0.651 4.580 3.960 -0.051 0.000 0.181 238 G C -1.522 173.272 174.900 -0.178 0.000 1.169 238 G CA 0.507 45.415 45.100 -0.320 0.000 0.992 238 G HN 2.137 nan 8.290 nan 0.000 0.490 239 Y N -2.244 118.100 120.300 0.073 0.000 2.620 239 Y HA 0.665 5.180 4.550 -0.058 0.000 0.331 239 Y C -0.973 174.964 175.900 0.061 0.000 1.173 239 Y CA -1.531 56.599 58.100 0.050 0.000 1.076 239 Y CB 1.356 39.843 38.460 0.045 0.000 1.336 239 Y HN 0.544 nan 8.280 nan 0.000 0.459 240 V N 4.014 124.052 119.914 0.207 0.000 2.284 240 V HA 0.319 4.409 4.120 -0.051 0.000 0.274 240 V C -0.056 176.130 176.094 0.153 0.000 1.023 240 V CA -0.663 61.739 62.300 0.169 0.000 0.808 240 V CB -0.049 31.791 31.823 0.028 0.000 1.035 240 V HN 0.931 nan 8.190 nan 0.000 0.445 241 N N 4.475 123.325 118.700 0.250 0.000 1.276 241 N HA -0.313 4.396 4.740 -0.051 0.000 0.137 241 N C 1.013 176.551 175.510 0.046 0.000 0.642 241 N CA 2.363 55.490 53.050 0.129 0.000 0.986 241 N CB -0.664 37.884 38.487 0.100 0.000 1.277 241 N HN 0.986 nan 8.380 nan 0.000 0.495 242 D N 1.005 121.399 120.400 -0.010 0.000 2.349 242 D HA 0.229 4.839 4.640 -0.051 0.000 0.224 242 D C 0.439 176.700 176.300 -0.065 0.000 1.029 242 D CA 0.386 54.372 54.000 -0.023 0.000 0.879 242 D CB -0.171 40.603 40.800 -0.042 0.000 0.906 242 D HN 0.506 nan 8.370 nan 0.000 0.528 243 I N 1.024 121.513 120.570 -0.136 0.000 2.336 243 I HA 0.404 4.543 4.170 -0.051 0.000 0.292 243 I C 0.121 176.216 176.117 -0.037 0.000 0.991 243 I CA -1.289 59.862 61.300 -0.249 0.000 1.227 243 I CB 1.585 39.218 38.000 -0.612 0.000 1.366 243 I HN -0.005 nan 8.210 nan 0.000 0.466 244 A N 6.757 129.599 122.820 0.037 0.000 2.401 244 A HA 0.637 4.926 4.320 -0.051 0.000 0.259 244 A C -0.377 177.300 177.584 0.155 0.000 1.103 244 A CA -0.241 51.882 52.037 0.144 0.000 0.789 244 A CB 0.547 19.637 19.000 0.151 0.000 1.035 244 A HN 0.495 nan 8.150 nan 0.000 0.491 245 V N 3.299 123.327 119.914 0.189 0.000 2.577 245 V HA 0.645 4.735 4.120 -0.051 0.000 0.303 245 V C -0.804 175.453 176.094 0.272 0.000 1.042 245 V CA -0.334 62.063 62.300 0.162 0.000 0.872 245 V CB 1.024 32.891 31.823 0.072 0.000 0.998 245 V HN 0.915 nan 8.190 nan 0.000 0.423 246 F N 1.527 121.509 119.950 0.053 0.000 2.613 246 F HA 1.031 5.538 4.527 -0.033 0.000 0.314 246 F C 0.106 175.935 175.800 0.049 0.000 1.075 246 F CA -0.686 57.344 58.000 0.049 0.000 0.945 246 F CB 1.730 40.757 39.000 0.044 0.000 1.310 246 F HN 1.107 nan 8.300 nan 0.000 0.467 247 G N 1.347 110.152 108.800 0.008 0.000 2.663 247 G HA2 0.162 4.092 3.960 -0.051 0.000 0.686 247 G HA3 0.162 4.092 3.960 -0.051 0.000 0.686 247 G C -3.453 171.463 174.900 0.026 0.000 1.246 247 G CA -0.833 44.212 45.100 -0.093 0.000 0.795 247 G HN 0.682 nan 8.290 nan 0.000 0.627 248 P HA 0.445 nan 4.420 nan 0.000 0.277 248 P C -0.337 176.897 177.300 -0.111 0.000 1.240 248 P CA -0.648 62.428 63.100 -0.040 0.000 0.798 248 P CB 1.346 33.044 31.700 -0.004 0.000 0.979 249 L N 4.393 125.525 121.223 -0.151 0.000 2.282 249 L HA 0.293 4.603 4.340 -0.051 0.000 0.287 249 L C -0.968 175.717 176.870 -0.309 0.000 1.075 249 L CA -1.116 53.571 54.840 -0.254 0.000 0.839 249 L CB -1.358 40.573 42.059 -0.213 0.000 1.219 249 L HN 0.269 nan 8.230 nan 0.000 0.434 250 Y N 5.300 125.228 120.300 -0.620 0.000 2.359 250 Y HA 0.509 5.028 4.550 -0.053 0.000 0.334 250 Y C -0.763 174.911 175.900 -0.376 0.000 1.058 250 Y CA -0.422 57.368 58.100 -0.516 0.000 1.244 250 Y CB 0.914 38.908 38.460 -0.777 0.000 1.187 250 Y HN 0.337 nan 8.280 nan 0.000 0.510 251 V N 9.373 128.753 119.914 -0.890 0.000 2.376 251 V HA 0.321 4.411 4.120 -0.051 0.000 0.287 251 V C -2.312 173.250 176.094 -0.887 0.000 1.015 251 V CA -2.324 59.543 62.300 -0.721 0.000 0.834 251 V CB 1.407 33.066 31.823 -0.274 0.000 1.001 251 V HN 0.748 nan 8.190 nan 0.000 0.428 252 P HA 0.067 nan 4.420 nan 0.000 0.257 252 P C 1.138 178.310 177.300 -0.213 0.000 1.162 252 P CA 1.747 64.586 63.100 -0.435 0.000 0.762 252 P CB 0.348 31.945 31.700 -0.172 0.000 0.753 253 G N 2.916 111.654 108.800 -0.104 0.000 2.189 253 G HA2 -0.361 3.569 3.960 -0.051 0.000 0.267 253 G HA3 -0.361 3.569 3.960 -0.051 0.000 0.267 253 G C 0.988 175.850 174.900 -0.064 0.000 0.975 253 G CA 0.880 45.950 45.100 -0.050 0.000 0.644 253 G HN 0.600 nan 8.290 nan 0.000 0.537 254 K N -0.164 120.168 120.400 -0.114 0.000 2.344 254 K HA 0.239 4.529 4.320 -0.051 0.000 0.200 254 K C 1.411 177.966 176.600 -0.075 0.000 1.132 254 K CA 1.289 57.523 56.287 -0.087 0.000 0.935 254 K CB 0.419 32.864 32.500 -0.092 0.000 1.089 254 K HN 0.556 nan 8.250 nan 0.000 0.496 255 T N -1.921 112.571 114.554 -0.105 0.000 2.949 255 T HA 0.599 4.919 4.350 -0.051 0.000 0.287 255 T C 0.580 175.310 174.700 0.050 0.000 1.034 255 T CA -0.734 61.339 62.100 -0.044 0.000 1.018 255 T CB 1.556 70.380 68.868 -0.074 0.000 1.135 255 T HN 0.160 nan 8.240 nan 0.000 0.532 256 G N -0.609 108.225 108.800 0.057 0.000 2.690 256 G HA2 0.406 4.335 3.960 -0.051 0.000 0.239 256 G HA3 0.406 4.335 3.960 -0.051 0.000 0.239 256 G C 0.617 175.628 174.900 0.186 0.000 1.233 256 G CA -0.183 44.971 45.100 0.090 0.000 0.847 256 G HN 1.323 nan 8.290 nan 0.000 0.588 257 C N 0.314 119.700 119.300 0.144 0.000 2.380 257 C HA 0.531 4.960 4.460 -0.051 0.000 0.393 257 C C 1.616 176.672 174.990 0.110 0.000 1.284 257 C CA -1.040 58.033 59.018 0.092 0.000 2.033 257 C CB 0.357 28.065 27.740 -0.054 0.000 2.165 257 C HN 0.749 nan 8.230 nan 0.000 0.540 258 Y N 0.860 121.176 120.300 0.027 0.000 2.315 258 Y HA -0.062 4.456 4.550 -0.054 0.000 0.288 258 Y C 2.387 178.297 175.900 0.017 0.000 1.154 258 Y CA 2.329 60.457 58.100 0.047 0.000 1.229 258 Y CB 0.055 38.566 38.460 0.086 0.000 0.980 258 Y HN 0.722 nan 8.280 nan 0.000 0.540 259 E N -2.137 118.134 120.200 0.119 0.000 2.452 259 E HA -0.053 4.266 4.350 -0.051 0.000 0.197 259 E C 2.205 178.808 176.600 0.005 0.000 1.022 259 E CA 0.507 56.940 56.400 0.055 0.000 0.890 259 E CB -0.463 29.282 29.700 0.075 0.000 0.918 259 E HN 0.463 nan 8.360 nan 0.000 0.496 260 C N 1.393 120.696 119.300 0.004 0.000 2.401 260 C HA -0.117 4.313 4.460 -0.051 0.000 0.276 260 C C 1.858 176.837 174.990 -0.018 0.000 1.233 260 C CA 0.823 59.841 59.018 0.000 0.000 1.753 260 C CB -0.385 27.362 27.740 0.012 0.000 2.029 260 C HN 0.362 nan 8.230 nan 0.000 0.478 261 Q N 0.539 120.312 119.800 -0.045 0.000 2.211 261 Q HA 0.231 4.540 4.340 -0.051 0.000 0.231 261 Q C 0.647 176.613 176.000 -0.057 0.000 0.865 261 Q CA 0.198 55.972 55.803 -0.048 0.000 0.997 261 Q CB -0.426 28.279 28.738 -0.055 0.000 1.101 261 Q HN 0.781 nan 8.270 nan 0.000 0.468 273 E N 0.111 120.310 120.200 -0.001 0.000 2.895 273 E HA 0.007 4.327 4.350 -0.051 0.000 0.254 273 E C 0.723 177.322 176.600 -0.001 0.000 1.139 273 E CA 0.674 57.073 56.400 -0.000 0.000 1.832 273 E CB -0.709 28.992 29.700 0.001 0.000 2.683 273 E HN 0.596 nan 8.360 nan 0.000 1.040 274 N N 1.120 119.819 118.700 -0.002 0.000 2.512 274 N HA 0.077 4.786 4.740 -0.051 0.000 0.183 274 N C 1.841 177.349 175.510 -0.005 0.000 1.073 274 N CA 1.593 54.641 53.050 -0.002 0.000 0.911 274 N CB -0.260 38.226 38.487 -0.002 0.000 0.964 274 N HN 0.583 nan 8.380 nan 0.000 0.447 275 I N -1.810 118.756 120.570 -0.006 0.000 2.628 275 I HA 0.106 4.245 4.170 -0.051 0.000 0.255 275 I C 1.412 177.521 176.117 -0.013 0.000 1.119 275 I CA 0.688 61.982 61.300 -0.010 0.000 1.448 275 I CB -0.408 37.586 38.000 -0.011 0.000 1.133 275 I HN -0.151 nan 8.210 nan 0.000 0.438 276 D N 1.441 121.834 120.400 -0.012 0.000 2.133 276 D HA -0.283 4.326 4.640 -0.051 0.000 0.195 276 D C 2.392 178.683 176.300 -0.016 0.000 0.997 276 D CA 2.462 56.453 54.000 -0.014 0.000 0.840 276 D CB -0.518 40.278 40.800 -0.008 0.000 0.947 276 D HN 0.731 nan 8.370 nan 0.000 0.452 277 H N 1.249 120.313 119.070 -0.010 0.000 2.423 277 H HA 0.028 4.553 4.556 -0.051 0.000 0.297 277 H C 2.123 177.444 175.328 -0.011 0.000 1.075 277 H CA 1.714 57.758 56.048 -0.008 0.000 1.342 277 H CB -0.492 29.269 29.762 -0.002 0.000 1.395 277 H HN 0.166 nan 8.280 nan 0.000 0.530 278 K N -0.294 120.099 120.400 -0.012 0.000 2.062 278 K HA 0.068 4.358 4.320 -0.051 0.000 0.205 278 K C 2.274 178.861 176.600 -0.022 0.000 1.051 278 K CA 1.165 57.444 56.287 -0.013 0.000 0.941 278 K CB 0.008 32.502 32.500 -0.010 0.000 0.719 278 K HN 0.519 nan 8.250 nan 0.000 0.440 279 I N 1.590 122.142 120.570 -0.030 0.000 2.163 279 I HA -0.309 3.830 4.170 -0.051 0.000 0.243 279 I C 2.604 178.683 176.117 -0.064 0.000 1.085 279 I CA 1.298 62.569 61.300 -0.048 0.000 1.347 279 I CB -0.292 37.676 38.000 -0.053 0.000 1.044 279 I HN 0.153 nan 8.210 nan 0.000 0.408 280 K N 1.106 121.471 120.400 -0.059 0.000 2.063 280 K HA -0.229 4.060 4.320 -0.051 0.000 0.208 280 K C 2.235 178.806 176.600 -0.050 0.000 1.048 280 K CA 1.571 57.816 56.287 -0.070 0.000 0.928 280 K CB -0.085 32.389 32.500 -0.043 0.000 0.713 280 K HN 0.131 nan 8.250 nan 0.000 0.442 281 L N 1.270 122.478 121.223 -0.026 0.000 2.005 281 L HA -0.103 4.207 4.340 -0.051 0.000 0.207 281 L C 2.136 179.004 176.870 -0.003 0.000 1.072 281 L CA 1.319 56.154 54.840 -0.009 0.000 0.744 281 L CB -0.225 41.832 42.059 -0.003 0.000 0.895 281 L HN 0.206 nan 8.230 nan 0.000 0.433 282 I N -0.185 120.380 120.570 -0.009 0.000 2.118 282 I HA -0.367 3.773 4.170 -0.051 0.000 0.241 282 I C 2.113 178.240 176.117 0.016 0.000 1.070 282 I CA 1.482 62.785 61.300 0.004 0.000 1.327 282 I CB -0.566 37.431 38.000 -0.005 0.000 1.034 282 I HN 0.376 nan 8.210 nan 0.000 0.405 283 N N 0.587 119.269 118.700 -0.031 0.000 2.166 283 N HA -0.159 4.550 4.740 -0.051 0.000 0.186 283 N C 2.011 177.527 175.510 0.010 0.000 1.019 283 N CA 1.814 54.834 53.050 -0.051 0.000 0.856 283 N CB -0.452 37.925 38.487 -0.182 0.000 0.993 283 N HN 0.437 nan 8.380 nan 0.000 0.426 284 S N 0.133 115.829 115.700 -0.006 0.000 2.442 284 S HA -0.084 4.355 4.470 -0.051 0.000 0.236 284 S C 1.988 176.633 174.600 0.075 0.000 1.007 284 S CA 1.218 59.438 58.200 0.034 0.000 0.965 284 S CB -0.338 62.875 63.200 0.023 0.000 0.773 284 S HN 0.453 nan 8.310 nan 0.000 0.504 285 R N 0.261 120.807 120.500 0.076 0.000 2.297 285 R HA 0.418 4.727 4.340 -0.051 0.000 0.197 285 R C 0.465 176.824 176.300 0.097 0.000 0.943 285 R CA 0.249 56.391 56.100 0.070 0.000 1.038 285 R CB -1.405 28.924 30.300 0.050 0.000 0.957 285 R HN 0.581 nan 8.270 nan 0.000 0.484 286 F N 2.687 122.636 119.950 -0.000 0.000 2.608 286 F HA 0.258 4.752 4.527 -0.054 0.000 0.380 286 F C -0.014 175.802 175.800 0.027 0.000 1.083 286 F CA -0.057 57.947 58.000 0.007 0.000 1.266 286 F CB 0.788 39.787 39.000 -0.002 0.000 1.076 286 F HN 0.022 nan 8.300 nan 0.000 0.574 287 K N 8.021 127.918 120.400 -0.839 0.000 2.471 287 K HA 0.335 4.624 4.320 -0.051 0.000 0.252 287 K C -2.708 173.276 176.600 -1.026 0.000 0.938 287 K CA -1.810 54.028 56.287 -0.747 0.000 0.796 287 K CB 1.810 34.124 32.500 -0.310 0.000 1.161 287 K HN 0.380 nan 8.250 nan 0.000 0.425 288 P HA 0.029 nan 4.420 nan 0.000 0.268 288 P C -0.487 176.718 177.300 -0.159 0.000 1.205 288 P CA -0.336 62.563 63.100 -0.335 0.000 0.771 288 P CB 0.612 32.389 31.700 0.127 0.000 0.858 289 A N 2.916 125.694 122.820 -0.070 0.000 2.981 289 A HA 0.265 4.554 4.320 -0.051 0.000 0.280 289 A C 0.929 178.457 177.584 -0.092 0.000 1.743 289 A CA -0.261 51.735 52.037 -0.068 0.000 1.430 289 A CB -1.502 17.471 19.000 -0.045 0.000 1.085 289 A HN 0.598 nan 8.150 nan 0.000 0.597 290 T N -1.052 113.424 114.554 -0.131 0.000 2.940 290 T HA 0.425 4.744 4.350 -0.051 0.000 0.309 290 T C -0.586 174.091 174.700 -0.038 0.000 1.056 290 T CA 0.028 61.985 62.100 -0.238 0.000 1.137 290 T CB 0.509 69.249 68.868 -0.213 0.000 0.976 290 T HN 0.630 nan 8.240 nan 0.000 0.547 291 F N 1.796 121.572 119.950 -0.290 0.000 2.689 291 F HA 0.594 5.107 4.527 -0.023 0.000 0.332 291 F C 0.708 176.399 175.800 -0.181 0.000 1.209 291 F CA -1.297 56.595 58.000 -0.179 0.000 1.028 291 F CB 0.709 39.626 39.000 -0.138 0.000 1.291 291 F HN 0.804 nan 8.300 nan 0.000 0.500 292 A N 6.503 129.063 122.820 -0.433 0.000 1.896 292 A HA -0.117 4.172 4.320 -0.051 0.000 0.220 292 A C -0.899 176.400 177.584 -0.476 0.000 1.206 292 A CA 2.405 54.201 52.037 -0.400 0.000 0.647 292 A CB -1.860 16.961 19.000 -0.297 0.000 0.828 292 A HN 0.661 nan 8.150 nan 0.000 0.455 293 P HA -0.142 nan 4.420 nan 0.000 0.216 293 P C 1.596 178.752 177.300 -0.241 0.000 1.154 293 P CA 1.672 64.497 63.100 -0.459 0.000 0.865 293 P CB -0.129 31.238 31.700 -0.555 0.000 0.789 294 V N -0.367 119.441 119.914 -0.177 0.000 2.323 294 V HA -0.237 3.852 4.120 -0.051 0.000 0.244 294 V C 2.329 178.400 176.094 -0.038 0.000 1.041 294 V CA 2.242 64.522 62.300 -0.033 0.000 1.025 294 V CB -1.556 30.287 31.823 0.034 0.000 0.656 294 V HN 0.164 nan 8.190 nan 0.000 0.451 295 N N 0.927 119.548 118.700 -0.133 0.000 2.094 295 N HA -0.222 4.487 4.740 -0.051 0.000 0.191 295 N C 1.573 177.007 175.510 -0.127 0.000 1.023 295 N CA 2.027 55.053 53.050 -0.039 0.000 0.857 295 N CB -0.193 38.218 38.487 -0.127 0.000 1.013 295 N HN 0.445 nan 8.380 nan 0.000 0.426 296 N N -0.450 118.078 118.700 -0.286 0.000 2.270 296 N HA -0.052 4.657 4.740 -0.051 0.000 0.181 296 N C 1.591 176.970 175.510 -0.217 0.000 1.016 296 N CA 0.631 53.422 53.050 -0.431 0.000 0.870 296 N CB -0.360 37.836 38.487 -0.484 0.000 0.979 296 N HN 0.095 nan 8.380 nan 0.000 0.431 297 V N 1.173 121.011 119.914 -0.126 0.000 2.307 297 V HA -0.169 3.920 4.120 -0.051 0.000 0.245 297 V C 2.300 178.359 176.094 -0.059 0.000 1.045 297 V CA 1.818 64.079 62.300 -0.065 0.000 1.024 297 V CB -0.922 30.899 31.823 -0.003 0.000 0.651 297 V HN 0.300 nan 8.190 nan 0.000 0.449 298 A N -0.087 122.738 122.820 0.008 0.000 1.877 298 A HA -0.138 4.152 4.320 -0.051 0.000 0.216 298 A C 2.407 179.976 177.584 -0.025 0.000 1.186 298 A CA 2.195 54.269 52.037 0.062 0.000 0.620 298 A CB -0.826 18.276 19.000 0.170 0.000 0.822 298 A HN 0.574 nan 8.150 nan 0.000 0.443 299 A N -0.252 122.553 122.820 -0.024 0.000 1.898 299 A HA 0.193 4.482 4.320 -0.051 0.000 0.216 299 A C 2.506 180.054 177.584 -0.059 0.000 1.181 299 A CA 2.029 54.058 52.037 -0.014 0.000 0.620 299 A CB -1.005 18.011 19.000 0.025 0.000 0.819 299 A HN 1.040 nan 8.150 nan 0.000 0.442 300 A N -0.205 122.557 122.820 -0.097 0.000 1.877 300 A HA -0.058 4.232 4.320 -0.051 0.000 0.216 300 A C 2.158 179.628 177.584 -0.191 0.000 1.186 300 A CA 1.594 53.569 52.037 -0.103 0.000 0.620 300 A CB -0.596 18.347 19.000 -0.095 0.000 0.822 300 A HN 0.469 nan 8.150 nan 0.000 0.443 301 L N -1.183 119.822 121.223 -0.363 0.000 2.179 301 L HA -0.139 4.170 4.340 -0.051 0.000 0.208 301 L C 2.759 179.203 176.870 -0.709 0.000 1.096 301 L CA 0.829 55.262 54.840 -0.678 0.000 0.779 301 L CB -0.673 40.651 42.059 -1.224 0.000 0.922 301 L HN 0.670 nan 8.230 nan 0.000 0.443 302 C N 0.583 119.593 119.300 -0.482 0.000 2.388 302 C HA -0.249 4.180 4.460 -0.051 0.000 0.277 302 C C 3.154 178.113 174.990 -0.051 0.000 1.210 302 C CA 1.232 60.182 59.018 -0.114 0.000 1.743 302 C CB -0.692 27.056 27.740 0.015 0.000 2.047 302 C HN 0.583 nan 8.230 nan 0.000 0.458 303 A N 0.217 123.007 122.820 -0.051 0.000 1.940 303 A HA 0.057 4.346 4.320 -0.051 0.000 0.219 303 A C 2.461 180.047 177.584 0.004 0.000 1.176 303 A CA 2.439 54.475 52.037 -0.002 0.000 0.631 303 A CB -1.128 17.875 19.000 0.004 0.000 0.814 303 A HN 0.955 nan 8.150 nan 0.000 0.446 304 A N -0.199 122.594 122.820 -0.044 0.000 1.902 304 A HA -0.176 4.114 4.320 -0.051 0.000 0.217 304 A C 1.799 179.396 177.584 0.021 0.000 1.181 304 A CA 1.960 53.993 52.037 -0.008 0.000 0.623 304 A CB -0.568 18.403 19.000 -0.048 0.000 0.818 304 A HN 0.433 nan 8.150 nan 0.000 0.443 305 D N -0.565 119.844 120.400 0.014 0.000 2.178 305 D HA -0.064 4.546 4.640 -0.051 0.000 0.202 305 D C 2.032 178.386 176.300 0.089 0.000 0.974 305 D CA 1.098 55.135 54.000 0.063 0.000 0.841 305 D CB -0.175 40.702 40.800 0.129 0.000 0.953 305 D HN 0.202 nan 8.370 nan 0.000 0.478 306 V N 0.886 120.854 119.914 0.090 0.000 2.261 306 V HA -0.212 3.877 4.120 -0.051 0.000 0.246 306 V C 2.495 178.686 176.094 0.161 0.000 1.047 306 V CA 1.141 63.524 62.300 0.137 0.000 1.015 306 V CB -0.361 31.528 31.823 0.111 0.000 0.642 306 V HN 0.213 nan 8.190 nan 0.000 0.446 307 I N -0.344 120.303 120.570 0.128 0.000 2.208 307 I HA -0.288 3.852 4.170 -0.051 0.000 0.245 307 I C 2.555 178.751 176.117 0.131 0.000 1.097 307 I CA 1.745 63.141 61.300 0.160 0.000 1.363 307 I CB -0.407 37.726 38.000 0.222 0.000 1.051 307 I HN 0.317 nan 8.210 nan 0.000 0.413 308 K N -0.002 120.402 120.400 0.008 0.000 2.103 308 K HA -0.160 4.129 4.320 -0.051 0.000 0.204 308 K C 2.119 178.627 176.600 -0.154 0.000 1.052 308 K CA 1.236 57.343 56.287 -0.300 0.000 0.945 308 K CB -0.288 31.984 32.500 -0.380 0.000 0.722 308 K HN 0.123 nan 8.250 nan 0.000 0.443 309 F N 2.009 121.879 119.950 -0.135 0.000 2.095 309 F HA -0.192 4.304 4.527 -0.052 0.000 0.298 309 F C 1.844 177.593 175.800 -0.085 0.000 1.104 309 F CA 1.454 59.394 58.000 -0.101 0.000 1.232 309 F CB -0.143 38.822 39.000 -0.058 0.000 0.987 309 F HN -0.123 nan 8.300 nan 0.000 0.475 310 I N -0.442 120.066 120.570 -0.103 0.000 2.406 310 I HA -0.080 4.060 4.170 -0.051 0.000 0.249 310 I C 2.648 178.662 176.117 -0.172 0.000 1.122 310 I CA 1.152 62.340 61.300 -0.186 0.000 1.431 310 I CB -1.041 36.952 38.000 -0.011 0.000 1.087 310 I HN 0.253 nan 8.210 nan 0.000 0.424 311 G N -0.113 108.633 108.800 -0.091 0.000 2.421 311 G HA2 -0.158 3.772 3.960 -0.051 0.000 0.217 311 G HA3 -0.158 3.772 3.960 -0.051 0.000 0.217 311 G C 1.038 175.900 174.900 -0.063 0.000 1.143 311 G CA 0.326 45.406 45.100 -0.034 0.000 0.784 311 G HN 0.356 nan 8.290 nan 0.000 0.541 312 K N -1.750 118.543 120.400 -0.179 0.000 3.341 312 K HA -0.272 4.018 4.320 -0.051 0.000 0.305 312 K C 1.014 177.523 176.600 -0.151 0.000 1.270 312 K CA 1.078 57.245 56.287 -0.201 0.000 0.897 312 K CB -2.019 30.371 32.500 -0.183 0.000 1.264 312 K HN 0.770 nan 8.250 nan 0.000 0.468 313 Y N -2.189 117.999 120.300 -0.187 0.000 2.478 313 Y HA 0.456 4.973 4.550 -0.055 0.000 0.261 313 Y C 0.540 176.331 175.900 -0.182 0.000 1.127 313 Y CA 0.024 58.014 58.100 -0.184 0.000 1.288 313 Y CB 0.775 39.114 38.460 -0.202 0.000 1.084 313 Y HN 0.015 nan 8.280 nan 0.000 0.530 314 S N 0.401 115.717 115.700 -0.640 0.000 2.537 314 S HA 0.243 4.682 4.470 -0.051 0.000 0.271 314 S C -1.542 172.841 174.600 -0.363 0.000 1.148 314 S CA -0.913 56.995 58.200 -0.486 0.000 0.868 314 S CB 1.000 63.716 63.200 -0.806 0.000 1.115 314 S HN 0.233 nan 8.310 nan 0.000 0.461 315 E N 2.979 123.071 120.200 -0.179 0.000 2.366 315 E HA 0.215 4.534 4.350 -0.051 0.000 0.266 315 E C -2.372 174.178 176.600 -0.084 0.000 1.015 315 E CA -1.555 54.784 56.400 -0.101 0.000 0.906 315 E CB -0.080 29.596 29.700 -0.041 0.000 0.979 315 E HN 0.344 nan 8.360 nan 0.000 0.443 316 P HA -0.009 nan 4.420 nan 0.000 0.265 316 P C 0.863 178.188 177.300 0.043 0.000 1.193 316 P CA 0.092 63.202 63.100 0.015 0.000 0.765 316 P CB 0.577 32.308 31.700 0.051 0.000 0.823 317 L N 1.874 123.163 121.223 0.110 0.000 2.093 317 L HA -0.148 4.161 4.340 -0.051 0.000 0.208 317 L C 1.868 178.764 176.870 0.043 0.000 1.085 317 L CA 1.985 56.897 54.840 0.119 0.000 0.755 317 L CB -0.755 41.459 42.059 0.259 0.000 0.904 317 L HN 0.434 nan 8.230 nan 0.000 0.435 318 S N -0.567 115.165 115.700 0.054 0.000 2.671 318 S HA 0.175 4.615 4.470 -0.051 0.000 0.220 318 S C 0.618 175.168 174.600 -0.082 0.000 0.951 318 S CA -0.448 57.696 58.200 -0.094 0.000 0.932 318 S CB -0.765 62.359 63.200 -0.126 0.000 0.777 318 S HN 0.198 nan 8.310 nan 0.000 0.508 319 L N 2.808 123.999 121.223 -0.053 0.000 2.534 319 L HA 0.133 4.442 4.340 -0.051 0.000 0.271 319 L C 0.380 177.211 176.870 -0.066 0.000 1.178 319 L CA -0.106 54.695 54.840 -0.065 0.000 0.907 319 L CB -0.423 41.611 42.059 -0.041 0.000 1.164 319 L HN 0.350 nan 8.230 nan 0.000 0.482 320 N N 2.249 120.909 118.700 -0.068 0.000 2.741 320 N HA -0.187 4.523 4.740 -0.051 0.000 0.250 320 N C -0.567 174.902 175.510 -0.069 0.000 1.115 320 N CA 1.106 54.124 53.050 -0.054 0.000 0.724 320 N CB -0.691 37.771 38.487 -0.042 0.000 1.090 320 N HN 0.648 nan 8.380 nan 0.000 0.558 321 K N 0.026 120.370 120.400 -0.093 0.000 2.543 321 K HA 0.362 4.651 4.320 -0.051 0.000 0.255 321 K C -0.510 175.996 176.600 -0.156 0.000 0.934 321 K CA -0.565 55.649 56.287 -0.121 0.000 0.810 321 K CB 2.542 34.959 32.500 -0.139 0.000 1.315 321 K HN 0.019 nan 8.250 nan 0.000 0.433 322 R N 3.390 123.807 120.500 -0.139 0.000 2.229 322 R HA 0.434 4.744 4.340 -0.051 0.000 0.332 322 R C -0.946 175.253 176.300 -0.168 0.000 0.989 322 R CA -0.366 55.647 56.100 -0.146 0.000 0.842 322 R CB 0.453 30.701 30.300 -0.086 0.000 1.119 322 R HN 0.519 nan 8.270 nan 0.000 0.456 323 I N 3.111 123.490 120.570 -0.318 0.000 2.378 323 I HA 0.404 4.543 4.170 -0.051 0.000 0.291 323 I C 0.533 176.606 176.117 -0.072 0.000 0.992 323 I CA -0.643 60.500 61.300 -0.262 0.000 1.154 323 I CB 2.198 39.864 38.000 -0.556 0.000 1.315 323 I HN 0.658 nan 8.210 nan 0.000 0.448 324 G N 6.785 115.662 108.800 0.129 0.000 2.415 324 G HA2 0.763 4.693 3.960 -0.051 0.000 0.327 324 G HA3 0.763 4.693 3.960 -0.051 0.000 0.327 324 G C -0.823 174.294 174.900 0.362 0.000 1.182 324 G CA -0.467 44.730 45.100 0.162 0.000 0.924 324 G HN 0.482 nan 8.290 nan 0.000 0.470 325 I N 1.972 122.708 120.570 0.276 0.000 2.389 325 I HA 0.259 4.399 4.170 -0.051 0.000 0.288 325 I C -0.056 176.255 176.117 0.323 0.000 0.999 325 I CA -0.750 60.779 61.300 0.381 0.000 1.129 325 I CB 1.559 39.729 38.000 0.283 0.000 1.288 325 I HN 0.387 nan 8.210 nan 0.000 0.444 326 W N 4.269 125.629 121.300 0.101 0.000 2.150 326 W HA 0.062 4.685 4.660 -0.063 0.000 0.341 326 W C 1.154 177.726 176.519 0.088 0.000 1.276 326 W CA -0.176 57.221 57.345 0.087 0.000 1.238 326 W CB 1.248 30.748 29.460 0.067 0.000 1.128 326 W HN 0.608 nan 8.180 nan 0.000 0.581 327 S N -1.077 114.764 115.700 0.234 0.000 2.524 327 S HA -0.104 4.335 4.470 -0.051 0.000 0.222 327 S C 0.609 175.313 174.600 0.172 0.000 1.040 327 S CA 0.404 58.718 58.200 0.191 0.000 0.915 327 S CB -0.037 63.271 63.200 0.179 0.000 0.831 327 S HN 0.547 nan 8.310 nan 0.000 0.492 328 D N 0.712 121.220 120.400 0.181 0.000 2.369 328 D HA 0.233 4.842 4.640 -0.051 0.000 0.211 328 D C 0.339 176.732 176.300 0.155 0.000 1.077 328 D CA -0.054 54.029 54.000 0.138 0.000 0.842 328 D CB -0.012 40.846 40.800 0.097 0.000 0.947 328 D HN 0.523 nan 8.370 nan 0.000 0.509 329 E N -0.312 120.016 120.200 0.214 0.000 2.416 329 E HA 0.454 4.773 4.350 -0.051 0.000 0.273 329 E C -0.639 176.034 176.600 0.122 0.000 0.935 329 E CA -1.018 55.459 56.400 0.128 0.000 0.784 329 E CB 2.348 32.081 29.700 0.055 0.000 1.301 329 E HN -0.035 nan 8.360 nan 0.000 0.454 330 I N 2.302 122.902 120.570 0.050 0.000 2.278 330 I HA 0.206 4.345 4.170 -0.051 0.000 0.296 330 I C -0.199 175.913 176.117 -0.007 0.000 1.121 330 I CA 0.313 61.641 61.300 0.047 0.000 1.267 330 I CB 0.018 38.037 38.000 0.031 0.000 1.447 330 I HN 0.182 nan 8.210 nan 0.000 0.509 331 K N 7.160 127.578 120.400 0.030 0.000 2.570 331 K HA 0.561 4.850 4.320 -0.051 0.000 0.256 331 K C -1.820 174.841 176.600 0.102 0.000 0.939 331 K CA -0.542 55.683 56.287 -0.104 0.000 0.833 331 K CB 1.915 34.086 32.500 -0.550 0.000 1.318 331 K HN 0.419 nan 8.250 nan 0.000 0.433 332 I N 3.563 124.175 120.570 0.071 0.000 2.499 332 I HA 0.342 4.481 4.170 -0.051 0.000 0.288 332 I C -0.713 175.505 176.117 0.168 0.000 1.048 332 I CA -0.851 60.583 61.300 0.223 0.000 1.062 332 I CB 1.879 39.989 38.000 0.185 0.000 1.238 332 I HN 0.543 nan 8.210 nan 0.000 0.426 333 H N 4.014 123.213 119.070 0.214 0.000 2.690 333 H HA 0.516 5.040 4.556 -0.054 0.000 0.368 333 H C -1.443 173.969 175.328 0.140 0.000 1.150 333 H CA -0.348 55.775 56.048 0.126 0.000 1.174 333 H CB 2.530 32.351 29.762 0.099 0.000 1.684 333 H HN 0.537 nan 8.280 nan 0.000 0.538 334 S N 2.811 118.237 115.700 -0.456 0.000 2.482 334 S HA 0.229 4.668 4.470 -0.051 0.000 0.303 334 S C -0.952 173.514 174.600 -0.223 0.000 1.091 334 S CA -0.700 57.347 58.200 -0.255 0.000 1.057 334 S CB 1.353 64.411 63.200 -0.237 0.000 1.031 334 S HN 0.723 nan 8.310 nan 0.000 0.485 335 Q N 3.892 123.656 119.800 -0.060 0.000 2.333 335 Q HA 0.284 4.593 4.340 -0.051 0.000 0.268 335 Q C -0.724 175.245 176.000 -0.052 0.000 1.007 335 Q CA -0.725 55.075 55.803 -0.005 0.000 0.810 335 Q CB 0.903 29.663 28.738 0.036 0.000 1.264 335 Q HN 0.788 nan 8.270 nan 0.000 0.452 336 N N 4.729 123.403 118.700 -0.043 0.000 2.483 336 N HA 0.030 4.739 4.740 -0.051 0.000 0.264 336 N C -0.529 174.949 175.510 -0.053 0.000 1.197 336 N CA 0.591 53.612 53.050 -0.049 0.000 0.927 336 N CB 0.584 39.051 38.487 -0.034 0.000 1.065 336 N HN 0.689 nan 8.380 nan 0.000 0.461 337 M N 2.787 122.354 119.600 -0.055 0.000 3.114 337 M HA 0.225 4.674 4.480 -0.051 0.000 0.386 337 M C 0.555 176.839 176.300 -0.027 0.000 1.417 337 M CA -0.554 54.714 55.300 -0.053 0.000 0.785 337 M CB 0.271 32.832 32.600 -0.065 0.000 1.413 337 M HN 0.378 nan 8.290 nan 0.000 0.498 338 G N 0.928 109.714 108.800 -0.023 0.000 2.572 338 G HA2 0.431 4.360 3.960 -0.051 0.000 0.261 338 G HA3 0.431 4.360 3.960 -0.051 0.000 0.261 338 G C -0.077 174.824 174.900 0.001 0.000 1.197 338 G CA -0.458 44.635 45.100 -0.011 0.000 0.870 338 G HN 0.482 nan 8.290 nan 0.000 0.548 339 R N -0.603 119.903 120.500 0.010 0.000 2.679 339 R HA 0.311 4.621 4.340 -0.051 0.000 0.268 339 R C -0.012 176.295 176.300 0.012 0.000 1.044 339 R CA 0.295 56.407 56.100 0.020 0.000 1.105 339 R CB 0.378 30.692 30.300 0.024 0.000 0.989 339 R HN 0.426 nan 8.270 nan 0.000 0.447 340 S N 2.985 118.695 115.700 0.016 0.000 2.521 340 S HA 0.434 4.874 4.470 -0.051 0.000 0.295 340 S C -1.941 172.666 174.600 0.013 0.000 1.098 340 S CA -1.687 56.519 58.200 0.010 0.000 0.999 340 S CB 1.744 64.947 63.200 0.006 0.000 1.034 340 S HN 0.619 nan 8.310 nan 0.000 0.483 341 P HA 0.078 nan 4.420 nan 0.000 0.231 341 P C 0.869 178.174 177.300 0.008 0.000 1.168 341 P CA 0.399 63.504 63.100 0.009 0.000 0.779 341 P CB 0.213 31.917 31.700 0.006 0.000 0.844 342 V N 0.057 119.976 119.914 0.007 0.000 3.514 342 V HA 0.132 4.222 4.120 -0.051 0.000 0.301 342 V C 0.609 176.707 176.094 0.007 0.000 1.346 342 V CA -0.414 61.890 62.300 0.006 0.000 1.156 342 V CB -1.182 30.644 31.823 0.004 0.000 1.029 342 V HN 0.132 nan 8.190 nan 0.000 0.428 343 C N 1.161 120.467 119.300 0.011 0.000 2.632 343 C HA 0.252 4.681 4.460 -0.051 0.000 0.415 343 C C 2.371 177.368 174.990 0.012 0.000 1.332 343 C CA 0.529 59.555 59.018 0.013 0.000 1.874 343 C CB 0.455 28.206 27.740 0.019 0.000 2.596 343 C HN 0.747 nan 8.230 nan 0.000 0.590 344 S N 3.744 119.451 115.700 0.012 0.000 2.481 344 S HA -0.074 4.365 4.470 -0.051 0.000 0.231 344 S C 1.116 175.720 174.600 0.007 0.000 0.996 344 S CA 1.432 59.637 58.200 0.008 0.000 0.942 344 S CB -0.212 62.993 63.200 0.008 0.000 0.768 344 S HN 0.760 nan 8.310 nan 0.000 0.520 345 V N 1.017 120.937 119.914 0.011 0.000 2.521 345 V HA 0.054 4.143 4.120 -0.051 0.000 0.239 345 V C 2.491 178.590 176.094 0.009 0.000 1.053 345 V CA 1.009 63.313 62.300 0.007 0.000 1.073 345 V CB -0.099 31.729 31.823 0.008 0.000 0.746 345 V HN 0.875 nan 8.190 nan 0.000 0.476 346 C N -0.335 118.976 119.300 0.019 0.000 3.491 346 C HA 0.674 5.103 4.460 -0.051 0.000 0.298 346 C C 1.289 176.300 174.990 0.034 0.000 1.424 346 C CA -0.378 58.661 59.018 0.035 0.000 1.772 346 C CB -1.203 26.576 27.740 0.065 0.000 2.447 346 C HN 0.364 nan 8.230 nan 0.000 0.670 347 G N 0.000 108.814 108.800 0.023 0.000 5.446 347 G HA2 0.000 3.929 3.960 -0.051 0.000 0.244 347 G HA3 0.000 3.929 3.960 -0.051 0.000 0.244 347 G CA 0.000 45.111 45.100 0.019 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925