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 1e4n_1_A DATA FIRST_RESID 13 DATA SEQUENCE LSPSEIPQRD WFPSDFTFGA ATSAYQIEGA WNEDGKGESN WDHFCHNHPE DATA SEQUENCE RILDGSNSDI GANSYHMYKT DVRLLKEMGM DAYRFSISWP RILPKGTKEG DATA SEQUENCE GINPDGIKYY RNLINLLLEN GIEPYVTIFH WDVPQALEEK YGGFLDKSHK DATA SEQUENCE SIVEDYTYFA KVCFDNFGDK VKNWLTFNDP QTFTSFSYGT GVFAPGRcSP DATA SEQUENCE GLDcAYPTGN SLVEPYTAGH NILLAHAEAV DLYNKHYKRD DTRIGLAFDV DATA SEQUENCE MGRVPYGTSF LDKQAEERSW DINLGWFLEP VVRGDYPFSM RSLARERLPF DATA SEQUENCE FKDEQKEKLA GSYNMLGLNY YTSRFSKNID ISPNYSPVLN TDDAYASQEV DATA SEQUENCE NGPDGKPIGP PMGNPWIYMY PEGLKDLLMI MKNKYGNPPI YITENGIGDV DATA SEQUENCE DTKETPLPME AALNDYKRLD YIQRHIATLK ESIDLGSNVQ GYFAWSLLDN DATA SEQUENCE FEWFAGFTER YGIVYVDRNN NCTRYMKESA KWLKEFNTA 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.877 176.870 0.012 0.000 1.165 13 L CA 0.000 54.841 54.840 0.001 0.000 0.813 13 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 14 S N 5.282 120.998 115.700 0.028 0.000 2.599 14 S HA 0.111 4.591 4.470 0.016 0.000 0.303 14 S C -1.446 173.187 174.600 0.056 0.000 1.267 14 S CA 0.247 58.471 58.200 0.041 0.000 1.055 14 S CB 0.728 63.957 63.200 0.048 0.000 0.790 14 S HN 0.645 nan 8.310 nan 0.000 0.500 15 P HA -0.101 nan 4.420 nan 0.000 0.217 15 P C 1.398 178.758 177.300 0.100 0.000 1.148 15 P CA 1.538 64.679 63.100 0.068 0.000 0.828 15 P CB -0.013 31.722 31.700 0.058 0.000 0.783 16 S N -1.764 114.005 115.700 0.114 0.000 2.503 16 S HA 0.055 4.534 4.470 0.016 0.000 0.217 16 S C 1.729 176.486 174.600 0.262 0.000 0.999 16 S CA 0.238 58.539 58.200 0.168 0.000 0.914 16 S CB -0.664 62.610 63.200 0.123 0.000 0.782 16 S HN 0.153 nan 8.310 nan 0.000 0.520 17 E N 0.735 121.056 120.200 0.202 0.000 2.285 17 E HA 0.209 4.569 4.350 0.016 0.000 0.194 17 E C -0.020 176.748 176.600 0.280 0.000 0.997 17 E CA 0.080 56.632 56.400 0.253 0.000 0.845 17 E CB -0.020 29.759 29.700 0.131 0.000 0.782 17 E HN 0.581 nan 8.360 nan 0.000 0.491 18 I N 3.171 123.820 120.570 0.131 0.000 2.598 18 I HA 0.016 4.196 4.170 0.016 0.000 0.284 18 I C -2.153 173.815 176.117 -0.248 0.000 1.140 18 I CA -1.910 59.389 61.300 -0.002 0.000 1.420 18 I CB 0.269 38.288 38.000 0.031 0.000 1.387 18 I HN -0.231 nan 8.210 nan 0.000 0.553 19 P HA -0.016 nan 4.420 nan 0.000 0.266 19 P C -0.946 176.013 177.300 -0.568 0.000 1.193 19 P CA 0.084 62.602 63.100 -0.969 0.000 0.770 19 P CB 0.451 32.107 31.700 -0.073 0.000 0.836 20 Q N 1.706 120.804 119.800 -1.171 0.000 2.394 20 Q HA 0.264 4.613 4.340 0.016 0.000 0.273 20 Q C 0.739 176.420 176.000 -0.533 0.000 1.089 20 Q CA -0.803 54.601 55.803 -0.665 0.000 0.812 20 Q CB 1.983 30.390 28.738 -0.552 0.000 1.353 20 Q HN 0.193 nan 8.270 nan 0.000 0.438 21 R N 1.620 121.509 120.500 -1.019 0.000 2.152 21 R HA -0.149 4.201 4.340 0.016 0.000 0.232 21 R C 0.623 176.855 176.300 -0.113 0.000 1.117 21 R CA 2.181 57.752 56.100 -0.882 0.000 0.981 21 R CB -0.166 29.504 30.300 -1.051 0.000 0.870 21 R HN 0.700 nan 8.270 nan 0.000 0.451 22 D N -2.077 118.282 120.400 -0.069 0.000 2.363 22 D HA -0.112 4.537 4.640 0.016 0.000 0.226 22 D C 0.895 177.326 176.300 0.218 0.000 1.020 22 D CA 0.186 54.236 54.000 0.083 0.000 0.892 22 D CB -0.434 40.400 40.800 0.057 0.000 0.900 22 D HN 0.190 nan 8.370 nan 0.000 0.531 23 W N 0.259 121.513 121.300 -0.076 0.000 2.518 23 W HA 0.225 4.895 4.660 0.016 0.000 0.273 23 W C 0.085 176.299 176.519 -0.509 0.000 1.247 23 W CA -0.309 56.853 57.345 -0.306 0.000 1.288 23 W CB -0.527 28.667 29.460 -0.444 0.000 1.107 23 W HN -0.125 nan 8.180 nan 0.000 0.586 24 F N 1.446 121.503 119.950 0.179 0.000 2.470 24 F HA 0.411 4.948 4.527 0.016 0.000 0.329 24 F C -1.352 174.494 175.800 0.077 0.000 1.072 24 F CA -3.038 54.961 58.000 -0.001 0.000 0.989 24 F CB -0.273 38.601 39.000 -0.211 0.000 1.193 24 F HN -0.431 nan 8.300 nan 0.000 0.481 25 P HA 0.012 nan 4.420 nan 0.000 0.270 25 P C 0.337 177.804 177.300 0.279 0.000 1.227 25 P CA -0.010 63.227 63.100 0.228 0.000 0.788 25 P CB 0.731 32.563 31.700 0.219 0.000 0.926 26 S N -0.333 115.485 115.700 0.197 0.000 2.447 26 S HA -0.139 4.341 4.470 0.016 0.000 0.233 26 S C 1.133 175.851 174.600 0.196 0.000 1.006 26 S CA 1.059 59.367 58.200 0.179 0.000 0.957 26 S CB -0.834 62.435 63.200 0.116 0.000 0.773 26 S HN 0.639 nan 8.310 nan 0.000 0.507 27 D N -0.218 120.304 120.400 0.203 0.000 2.339 27 D HA 0.068 4.718 4.640 0.016 0.000 0.217 27 D C 0.228 176.648 176.300 0.201 0.000 1.050 27 D CA -0.527 53.580 54.000 0.178 0.000 0.856 27 D CB -0.437 40.450 40.800 0.145 0.000 0.922 27 D HN 0.404 nan 8.370 nan 0.000 0.518 28 F N 2.054 122.069 119.950 0.107 0.000 2.496 28 F HA 0.233 4.770 4.527 0.017 0.000 0.344 28 F C 0.348 176.130 175.800 -0.029 0.000 1.155 28 F CA 0.335 58.353 58.000 0.029 0.000 1.302 28 F CB 1.069 40.113 39.000 0.074 0.000 1.159 28 F HN -0.316 nan 8.300 nan 0.000 0.595 29 T N 5.869 120.018 114.554 -0.674 0.000 2.807 29 T HA 0.485 4.845 4.350 0.016 0.000 0.279 29 T C -1.241 173.026 174.700 -0.722 0.000 0.993 29 T CA -0.178 61.652 62.100 -0.450 0.000 0.970 29 T CB 0.428 69.125 68.868 -0.285 0.000 0.950 29 T HN 0.263 nan 8.240 nan 0.000 0.441 30 F N 1.591 121.424 119.950 -0.195 0.000 2.507 30 F HA 0.761 5.297 4.527 0.015 0.000 0.325 30 F C 0.777 176.394 175.800 -0.306 0.000 1.116 30 F CA -0.258 57.640 58.000 -0.170 0.000 0.930 30 F CB 2.291 41.326 39.000 0.059 0.000 1.146 30 F HN 0.794 nan 8.300 nan 0.000 0.447 31 G N 0.610 109.246 108.800 -0.273 0.000 2.634 31 G HA2 0.783 4.752 3.960 0.016 0.000 0.309 31 G HA3 0.783 4.752 3.960 0.016 0.000 0.309 31 G C -2.162 172.788 174.900 0.083 0.000 1.299 31 G CA -0.393 44.602 45.100 -0.175 0.000 0.798 31 G HN 0.847 nan 8.290 nan 0.000 0.490 32 A N -1.589 121.433 122.820 0.337 0.000 2.527 32 A HA 1.060 5.389 4.320 0.016 0.000 0.293 32 A C -0.336 177.489 177.584 0.401 0.000 1.117 32 A CA 0.101 52.337 52.037 0.333 0.000 0.723 32 A CB 1.542 20.684 19.000 0.236 0.000 1.313 32 A HN 2.376 nan 8.150 nan 0.000 0.411 33 A N -0.220 122.715 122.820 0.192 0.000 2.515 33 A HA 0.995 5.324 4.320 0.016 0.000 0.296 33 A C -0.190 177.278 177.584 -0.192 0.000 1.094 33 A CA 0.082 52.137 52.037 0.031 0.000 0.718 33 A CB 1.453 20.542 19.000 0.149 0.000 1.307 33 A HN 2.256 nan 8.150 nan 0.000 0.408 34 T N -1.871 112.607 114.554 -0.128 0.000 2.787 34 T HA 0.806 5.165 4.350 0.016 0.000 0.297 34 T C -0.431 174.330 174.700 0.102 0.000 1.221 34 T CA -0.003 61.976 62.100 -0.201 0.000 1.006 34 T CB 1.150 69.977 68.868 -0.070 0.000 1.328 34 T HN 2.017 nan 8.240 nan 0.000 0.509 35 S N -0.279 115.446 115.700 0.041 0.000 2.536 35 S HA 0.732 5.212 4.470 0.016 0.000 0.287 35 S C 1.460 176.016 174.600 -0.073 0.000 1.101 35 S CA -0.295 57.831 58.200 -0.122 0.000 0.950 35 S CB 1.450 64.221 63.200 -0.715 0.000 1.056 35 S HN 1.470 nan 8.310 nan 0.000 0.481 36 A N 2.250 125.090 122.820 0.034 0.000 1.869 36 A HA -0.153 4.176 4.320 0.016 0.000 0.218 36 A C 1.831 179.454 177.584 0.065 0.000 1.203 36 A CA 2.252 54.375 52.037 0.143 0.000 0.638 36 A CB -1.741 17.411 19.000 0.253 0.000 0.831 36 A HN 1.205 nan 8.150 nan 0.000 0.450 37 Y N 0.542 120.804 120.300 -0.063 0.000 2.274 37 Y HA -0.196 4.363 4.550 0.015 0.000 0.290 37 Y C 2.499 178.228 175.900 -0.285 0.000 1.145 37 Y CA 2.185 60.211 58.100 -0.124 0.000 1.203 37 Y CB -0.321 38.082 38.460 -0.094 0.000 0.984 37 Y HN 0.489 nan 8.280 nan 0.000 0.533 38 Q N -0.554 118.983 119.800 -0.438 0.000 2.297 38 Q HA -0.038 4.311 4.340 0.016 0.000 0.204 38 Q C 1.880 177.690 176.000 -0.318 0.000 0.962 38 Q CA 1.720 57.216 55.803 -0.513 0.000 0.879 38 Q CB 0.070 28.494 28.738 -0.524 0.000 0.947 38 Q HN 0.784 nan 8.270 nan 0.000 0.462 39 I N -4.805 115.642 120.570 -0.205 0.000 4.338 39 I HA 0.160 4.339 4.170 0.016 0.000 0.315 39 I C 1.605 177.688 176.117 -0.057 0.000 1.262 39 I CA -0.075 61.165 61.300 -0.101 0.000 1.298 39 I CB 0.073 38.048 38.000 -0.041 0.000 1.257 39 I HN -0.138 nan 8.210 nan 0.000 0.444 40 E N 2.333 122.506 120.200 -0.045 0.000 2.033 40 E HA 0.028 4.387 4.350 0.016 0.000 0.199 40 E C 1.494 178.049 176.600 -0.074 0.000 1.011 40 E CA 1.815 58.200 56.400 -0.025 0.000 0.815 40 E CB -0.379 29.324 29.700 0.005 0.000 0.755 40 E HN 0.695 nan 8.360 nan 0.000 0.451 41 G N -0.254 108.476 108.800 -0.116 0.000 2.553 41 G HA2 -0.221 3.749 3.960 0.016 0.000 0.242 41 G HA3 -0.221 3.749 3.960 0.016 0.000 0.242 41 G C 0.372 175.217 174.900 -0.091 0.000 1.277 41 G CA 0.144 45.206 45.100 -0.064 0.000 0.910 41 G HN 1.118 nan 8.290 nan 0.000 0.576 42 A N -1.270 121.513 122.820 -0.062 0.000 2.665 42 A HA -0.181 4.149 4.320 0.016 0.000 0.301 42 A C 1.473 178.899 177.584 -0.263 0.000 1.509 42 A CA 2.033 53.933 52.037 -0.229 0.000 0.789 42 A CB -2.156 16.477 19.000 -0.611 0.000 1.024 42 A HN 2.430 nan 8.150 nan 0.000 0.460 43 W N 0.662 121.882 121.300 -0.134 0.000 2.387 43 W HA -0.160 4.511 4.660 0.018 0.000 0.272 43 W C 0.602 177.106 176.519 -0.025 0.000 1.224 43 W CA 1.391 58.708 57.345 -0.047 0.000 1.210 43 W CB -0.653 28.841 29.460 0.057 0.000 1.125 43 W HN 1.084 nan 8.180 nan 0.000 0.572 44 N N 0.134 118.181 118.700 -1.089 0.000 2.466 44 N HA 0.081 4.830 4.740 0.016 0.000 0.272 44 N C -0.789 174.370 175.510 -0.584 0.000 1.455 44 N CA -0.214 52.216 53.050 -1.033 0.000 0.875 44 N CB -0.578 36.839 38.487 -1.785 0.000 1.372 44 N HN 0.214 nan 8.380 nan 0.000 0.492 45 E N 0.231 120.156 120.200 -0.459 0.000 2.232 45 E HA 0.262 4.621 4.350 0.016 0.000 0.265 45 E C -0.612 175.830 176.600 -0.263 0.000 1.001 45 E CA -0.844 55.370 56.400 -0.311 0.000 0.870 45 E CB 0.808 30.352 29.700 -0.261 0.000 1.175 45 E HN 0.044 nan 8.360 nan 0.000 0.407 46 D N 0.691 121.009 120.400 -0.137 0.000 2.702 46 D HA -0.228 4.422 4.640 0.016 0.000 0.233 46 D C 0.794 177.056 176.300 -0.064 0.000 1.164 46 D CA 1.351 55.313 54.000 -0.064 0.000 0.638 46 D CB -1.378 39.424 40.800 0.003 0.000 1.041 46 D HN 0.973 nan 8.370 nan 0.000 0.422 47 G N 0.157 108.908 108.800 -0.082 0.000 2.168 47 G HA2 -0.405 3.565 3.960 0.016 0.000 0.263 47 G HA3 -0.405 3.565 3.960 0.016 0.000 0.263 47 G C 0.360 175.227 174.900 -0.055 0.000 0.977 47 G CA 0.741 45.808 45.100 -0.054 0.000 0.659 47 G HN 0.640 nan 8.290 nan 0.000 0.533 48 K N 1.136 121.475 120.400 -0.103 0.000 2.416 48 K HA 0.433 4.762 4.320 0.016 0.000 0.283 48 K C 1.217 177.789 176.600 -0.048 0.000 1.037 48 K CA 0.247 56.493 56.287 -0.068 0.000 0.995 48 K CB -0.037 32.386 32.500 -0.128 0.000 0.938 48 K HN 0.319 nan 8.250 nan 0.000 0.475 49 G N 2.969 111.775 108.800 0.011 0.000 2.606 49 G HA2 0.000 3.970 3.960 0.016 0.000 0.252 49 G HA3 0.000 3.970 3.960 0.016 0.000 0.252 49 G C -0.723 174.230 174.900 0.088 0.000 1.206 49 G CA -0.515 44.600 45.100 0.025 0.000 0.861 49 G HN 0.816 nan 8.290 nan 0.000 0.561 50 E N -0.671 119.604 120.200 0.126 0.000 2.373 50 E HA 0.319 4.678 4.350 0.016 0.000 0.267 50 E C 0.457 177.152 176.600 0.157 0.000 1.032 50 E CA -0.285 56.263 56.400 0.246 0.000 0.889 50 E CB 0.564 30.433 29.700 0.280 0.000 0.984 50 E HN 0.472 nan 8.360 nan 0.000 0.425 51 S N 2.945 118.768 115.700 0.206 0.000 2.718 51 S HA 0.160 4.639 4.470 0.016 0.000 0.300 51 S C 1.064 175.733 174.600 0.115 0.000 1.117 51 S CA -0.484 57.801 58.200 0.140 0.000 1.002 51 S CB 1.247 64.564 63.200 0.196 0.000 1.092 51 S HN 0.748 nan 8.310 nan 0.000 0.542 52 N N 0.677 119.428 118.700 0.086 0.000 2.137 52 N HA -0.188 4.561 4.740 0.016 0.000 0.190 52 N C 1.103 176.591 175.510 -0.037 0.000 1.017 52 N CA 1.610 54.672 53.050 0.019 0.000 0.859 52 N CB -0.904 37.598 38.487 0.024 0.000 1.002 52 N HN 0.816 nan 8.380 nan 0.000 0.428 53 W N 1.272 122.546 121.300 -0.044 0.000 2.418 53 W HA 0.045 4.713 4.660 0.014 0.000 0.292 53 W C 1.992 178.385 176.519 -0.209 0.000 1.213 53 W CA 0.793 58.034 57.345 -0.172 0.000 1.283 53 W CB -0.094 28.936 29.460 -0.718 0.000 1.119 53 W HN -0.016 nan 8.180 nan 0.000 0.542 54 D N -1.189 119.201 120.400 -0.017 0.000 2.092 54 D HA -0.253 4.396 4.640 0.016 0.000 0.193 54 D C 1.718 177.792 176.300 -0.376 0.000 0.994 54 D CA 1.916 55.768 54.000 -0.246 0.000 0.828 54 D CB -0.767 40.076 40.800 0.071 0.000 0.963 54 D HN 0.208 nan 8.370 nan 0.000 0.450 55 H N -0.618 118.395 119.070 -0.096 0.000 2.319 55 H HA -0.147 4.419 4.556 0.016 0.000 0.299 55 H C 1.884 177.265 175.328 0.088 0.000 1.092 55 H CA 1.581 57.642 56.048 0.022 0.000 1.302 55 H CB -0.429 29.367 29.762 0.057 0.000 1.373 55 H HN 0.051 nan 8.280 nan 0.000 0.497 56 F N 0.254 120.179 119.950 -0.042 0.000 2.102 56 F HA -0.208 4.328 4.527 0.015 0.000 0.298 56 F C 2.452 178.268 175.800 0.028 0.000 1.105 56 F CA 1.430 59.408 58.000 -0.037 0.000 1.239 56 F CB -1.038 37.790 39.000 -0.287 0.000 0.991 56 F HN 0.295 nan 8.300 nan 0.000 0.474 57 C N -0.145 119.125 119.300 -0.051 0.000 2.432 57 C HA -0.189 4.280 4.460 0.016 0.000 0.277 57 C C 2.701 177.636 174.990 -0.090 0.000 1.249 57 C CA 1.501 60.468 59.018 -0.085 0.000 1.725 57 C CB -1.748 25.991 27.740 -0.002 0.000 2.028 57 C HN 0.550 nan 8.230 nan 0.000 0.477 58 H N 0.018 118.994 119.070 -0.156 0.000 2.357 58 H HA -0.087 4.478 4.556 0.015 0.000 0.301 58 H C 1.902 177.094 175.328 -0.227 0.000 1.082 58 H CA 1.430 57.356 56.048 -0.204 0.000 1.342 58 H CB -0.173 29.445 29.762 -0.239 0.000 1.389 58 H HN 0.630 nan 8.280 nan 0.000 0.511 59 N N -0.371 118.233 118.700 -0.160 0.000 2.415 59 N HA -0.047 4.702 4.740 0.016 0.000 0.176 59 N C -0.108 175.015 175.510 -0.646 0.000 1.042 59 N CA 0.250 53.091 53.050 -0.349 0.000 0.902 59 N CB 0.542 38.807 38.487 -0.371 0.000 0.986 59 N HN 0.376 nan 8.380 nan 0.000 0.447 60 H N -0.227 118.699 119.070 -0.240 0.000 2.716 60 H HA 0.151 4.716 4.556 0.015 0.000 0.230 60 H C -1.834 173.310 175.328 -0.307 0.000 1.401 60 H CA -1.170 54.697 56.048 -0.301 0.000 1.168 60 H CB 0.992 30.485 29.762 -0.447 0.000 1.935 60 H HN 0.224 nan 8.280 nan 0.000 0.538 61 P HA -0.202 nan 4.420 nan 0.000 0.221 61 P C 1.434 178.730 177.300 -0.008 0.000 1.145 61 P CA 1.181 64.256 63.100 -0.042 0.000 0.795 61 P CB 0.390 32.079 31.700 -0.018 0.000 0.775 62 E N 0.354 120.541 120.200 -0.022 0.000 2.338 62 E HA -0.154 4.206 4.350 0.016 0.000 0.197 62 E C 1.435 178.052 176.600 0.027 0.000 1.007 62 E CA 0.760 57.166 56.400 0.011 0.000 0.849 62 E CB -0.549 29.154 29.700 0.006 0.000 0.774 62 E HN 0.157 nan 8.360 nan 0.000 0.506 63 R N 0.610 121.104 120.500 -0.010 0.000 2.310 63 R HA 0.250 4.600 4.340 0.016 0.000 0.202 63 R C 0.246 176.642 176.300 0.159 0.000 0.933 63 R CA -0.067 56.053 56.100 0.032 0.000 1.054 63 R CB 0.189 30.445 30.300 -0.073 0.000 0.985 63 R HN 0.191 nan 8.270 nan 0.000 0.489 64 I N 1.186 121.853 120.570 0.161 0.000 2.377 64 I HA 0.026 4.206 4.170 0.016 0.000 0.293 64 I C 1.578 177.828 176.117 0.223 0.000 0.987 64 I CA -1.054 60.413 61.300 0.279 0.000 1.185 64 I CB 1.408 39.597 38.000 0.314 0.000 1.341 64 I HN -0.096 nan 8.210 nan 0.000 0.455 65 L N 4.930 126.306 121.223 0.254 0.000 2.021 65 L HA -0.221 4.128 4.340 0.016 0.000 0.215 65 L C 1.440 178.404 176.870 0.157 0.000 1.074 65 L CA 2.146 57.107 54.840 0.201 0.000 0.760 65 L CB -0.523 41.668 42.059 0.221 0.000 0.889 65 L HN 0.804 nan 8.230 nan 0.000 0.433 66 D N -2.196 118.306 120.400 0.170 0.000 2.501 66 D HA 0.195 4.844 4.640 0.016 0.000 0.226 66 D C 1.306 177.706 176.300 0.166 0.000 1.198 66 D CA 0.349 54.444 54.000 0.158 0.000 0.830 66 D CB -0.614 40.291 40.800 0.175 0.000 1.014 66 D HN 0.339 nan 8.370 nan 0.000 0.496 67 G N 0.806 109.705 108.800 0.164 0.000 2.321 67 G HA2 -0.304 3.665 3.960 0.016 0.000 0.287 67 G HA3 -0.304 3.665 3.960 0.016 0.000 0.287 67 G C 0.475 175.481 174.900 0.177 0.000 1.018 67 G CA 0.878 46.064 45.100 0.143 0.000 0.855 67 G HN 0.718 nan 8.290 nan 0.000 0.507 68 S N -0.867 115.002 115.700 0.281 0.000 2.666 68 S HA 0.822 5.301 4.470 0.016 0.000 0.279 68 S C 0.056 174.823 174.600 0.278 0.000 1.149 68 S CA 0.074 58.474 58.200 0.332 0.000 1.020 68 S CB 1.771 65.314 63.200 0.572 0.000 1.127 68 S HN 1.418 nan 8.310 nan 0.000 0.537 69 N N -1.956 116.796 118.700 0.087 0.000 3.039 69 N HA 0.407 5.157 4.740 0.016 0.000 0.257 69 N C -1.118 173.969 175.510 -0.705 0.000 1.497 69 N CA -0.858 51.986 53.050 -0.343 0.000 0.861 69 N CB 1.316 39.720 38.487 -0.137 0.000 1.479 69 N HN 0.427 nan 8.380 nan 0.000 0.547 70 S N -1.073 114.058 115.700 -0.948 0.000 2.526 70 S HA 0.174 4.654 4.470 0.016 0.000 0.245 70 S C -0.189 174.144 174.600 -0.445 0.000 1.103 70 S CA -0.544 57.111 58.200 -0.909 0.000 1.095 70 S CB -0.750 61.418 63.200 -1.720 0.000 0.826 70 S HN 0.464 nan 8.310 nan 0.000 0.468 71 D N 1.486 121.758 120.400 -0.213 0.000 2.182 71 D HA -0.076 4.574 4.640 0.016 0.000 0.201 71 D C 1.413 177.794 176.300 0.136 0.000 0.986 71 D CA 1.353 55.374 54.000 0.035 0.000 0.847 71 D CB 0.213 41.042 40.800 0.049 0.000 0.942 71 D HN 0.525 nan 8.370 nan 0.000 0.467 72 I N -1.179 119.413 120.570 0.036 0.000 3.443 72 I HA 0.160 4.340 4.170 0.016 0.000 0.277 72 I C 1.847 177.970 176.117 0.010 0.000 1.169 72 I CA 0.471 61.797 61.300 0.044 0.000 1.419 72 I CB -0.006 38.016 38.000 0.036 0.000 1.331 72 I HN 0.071 nan 8.210 nan 0.000 0.458 73 G N 1.944 110.777 108.800 0.055 0.000 2.602 73 G HA2 -0.400 3.569 3.960 0.016 0.000 0.310 73 G HA3 -0.400 3.569 3.960 0.016 0.000 0.310 73 G C 0.829 175.803 174.900 0.123 0.000 1.183 73 G CA 0.527 45.689 45.100 0.103 0.000 0.979 73 G HN 0.579 nan 8.290 nan 0.000 0.545 74 A N 0.306 123.149 122.820 0.038 0.000 2.430 74 A HA 0.579 4.909 4.320 0.016 0.000 0.243 74 A C 1.151 178.747 177.584 0.020 0.000 1.254 74 A CA 1.510 53.560 52.037 0.023 0.000 0.914 74 A CB -0.538 18.462 19.000 0.002 0.000 0.998 74 A HN 1.815 nan 8.150 nan 0.000 0.515 75 N N -0.394 118.322 118.700 0.028 0.000 2.708 75 N HA -0.199 4.551 4.740 0.016 0.000 0.249 75 N C 0.604 176.155 175.510 0.068 0.000 1.097 75 N CA 0.422 53.509 53.050 0.061 0.000 0.710 75 N CB -0.743 37.799 38.487 0.092 0.000 1.032 75 N HN 0.378 nan 8.380 nan 0.000 0.551 76 S N -0.663 115.068 115.700 0.052 0.000 2.507 76 S HA -0.136 4.344 4.470 0.016 0.000 0.235 76 S C 1.094 175.763 174.600 0.114 0.000 0.988 76 S CA 0.570 58.830 58.200 0.099 0.000 0.944 76 S CB -0.158 63.110 63.200 0.113 0.000 0.762 76 S HN 0.567 nan 8.310 nan 0.000 0.526 77 Y N 1.539 121.697 120.300 -0.237 0.000 2.352 77 Y HA -0.126 4.431 4.550 0.013 0.000 0.292 77 Y C 2.145 177.792 175.900 -0.421 0.000 1.136 77 Y CA 1.548 59.239 58.100 -0.681 0.000 1.227 77 Y CB -0.050 37.875 38.460 -0.891 0.000 0.991 77 Y HN 0.366 nan 8.280 nan 0.000 0.545 78 H N -1.675 117.415 119.070 0.033 0.000 2.506 78 H HA 0.228 4.793 4.556 0.015 0.000 0.289 78 H C 1.290 176.665 175.328 0.079 0.000 1.009 78 H CA 0.977 57.046 56.048 0.035 0.000 1.303 78 H CB -0.018 29.772 29.762 0.046 0.000 1.453 78 H HN 0.363 nan 8.280 nan 0.000 0.526 79 M N 1.661 121.367 119.600 0.175 0.000 2.551 79 M HA 0.057 4.546 4.480 0.016 0.000 0.252 79 M C 1.196 177.509 176.300 0.021 0.000 1.219 79 M CA -0.247 55.087 55.300 0.056 0.000 0.978 79 M CB -0.022 32.595 32.600 0.027 0.000 1.533 79 M HN 0.190 nan 8.290 nan 0.000 0.474 80 Y N -0.003 120.282 120.300 -0.025 0.000 2.256 80 Y HA -0.102 4.458 4.550 0.017 0.000 0.288 80 Y C 1.747 177.579 175.900 -0.114 0.000 1.155 80 Y CA 1.149 59.214 58.100 -0.059 0.000 1.203 80 Y CB -0.803 37.635 38.460 -0.036 0.000 0.980 80 Y HN 0.085 nan 8.280 nan 0.000 0.530 81 K N 0.076 119.978 120.400 -0.830 0.000 2.103 81 K HA -0.120 4.209 4.320 0.016 0.000 0.207 81 K C 1.958 178.364 176.600 -0.324 0.000 1.048 81 K CA 1.936 57.837 56.287 -0.644 0.000 0.930 81 K CB -0.337 31.806 32.500 -0.595 0.000 0.716 81 K HN 0.406 nan 8.250 nan 0.000 0.444 82 T N 1.300 115.708 114.554 -0.242 0.000 2.904 82 T HA -0.087 4.272 4.350 0.016 0.000 0.267 82 T C 1.129 175.730 174.700 -0.166 0.000 1.059 82 T CA 1.196 63.192 62.100 -0.174 0.000 1.137 82 T CB -0.182 68.602 68.868 -0.140 0.000 0.879 82 T HN 0.173 nan 8.240 nan 0.000 0.467 83 D N 1.223 121.524 120.400 -0.165 0.000 2.104 83 D HA -0.070 4.579 4.640 0.016 0.000 0.194 83 D C 2.205 178.338 176.300 -0.278 0.000 0.994 83 D CA 0.779 54.662 54.000 -0.196 0.000 0.830 83 D CB -0.622 40.075 40.800 -0.171 0.000 0.959 83 D HN 0.193 nan 8.370 nan 0.000 0.452 84 V N 0.593 120.344 119.914 -0.272 0.000 2.594 84 V HA -0.203 3.926 4.120 0.016 0.000 0.253 84 V C 2.445 178.430 176.094 -0.182 0.000 1.069 84 V CA 1.301 63.450 62.300 -0.253 0.000 1.082 84 V CB -0.368 31.340 31.823 -0.192 0.000 0.680 84 V HN 0.041 nan 8.190 nan 0.000 0.469 85 R N -0.358 120.042 120.500 -0.168 0.000 2.062 85 R HA -0.030 4.320 4.340 0.016 0.000 0.229 85 R C 2.147 178.381 176.300 -0.110 0.000 1.128 85 R CA 1.192 57.215 56.100 -0.128 0.000 0.960 85 R CB -0.271 29.953 30.300 -0.127 0.000 0.855 85 R HN 0.255 nan 8.270 nan 0.000 0.432 86 L N 0.716 121.869 121.223 -0.118 0.000 2.083 86 L HA -0.153 4.197 4.340 0.016 0.000 0.209 86 L C 2.153 178.974 176.870 -0.081 0.000 1.083 86 L CA 1.594 56.381 54.840 -0.089 0.000 0.752 86 L CB -1.093 40.915 42.059 -0.084 0.000 0.899 86 L HN 0.319 nan 8.230 nan 0.000 0.433 87 L N -0.509 120.642 121.223 -0.120 0.000 2.017 87 L HA -0.246 4.103 4.340 0.016 0.000 0.208 87 L C 2.657 179.493 176.870 -0.055 0.000 1.073 87 L CA 1.184 55.966 54.840 -0.096 0.000 0.745 87 L CB -0.563 41.390 42.059 -0.177 0.000 0.894 87 L HN 0.188 nan 8.230 nan 0.000 0.432 88 K N 0.915 121.275 120.400 -0.067 0.000 2.009 88 K HA -0.208 4.121 4.320 0.016 0.000 0.210 88 K C 1.882 178.459 176.600 -0.039 0.000 1.049 88 K CA 1.727 57.987 56.287 -0.045 0.000 0.929 88 K CB -0.246 32.222 32.500 -0.053 0.000 0.714 88 K HN 0.272 nan 8.250 nan 0.000 0.440 89 E N -0.230 119.942 120.200 -0.047 0.000 2.130 89 E HA -0.209 4.150 4.350 0.016 0.000 0.196 89 E C 1.951 178.529 176.600 -0.036 0.000 0.998 89 E CA 1.730 58.106 56.400 -0.041 0.000 0.806 89 E CB -0.202 29.473 29.700 -0.043 0.000 0.738 89 E HN 0.399 nan 8.360 nan 0.000 0.459 90 M N -0.771 118.810 119.600 -0.031 0.000 2.562 90 M HA 0.049 4.539 4.480 0.016 0.000 0.257 90 M C 1.163 177.446 176.300 -0.028 0.000 1.099 90 M CA 0.825 56.109 55.300 -0.027 0.000 1.099 90 M CB 0.353 32.947 32.600 -0.009 0.000 1.427 90 M HN 0.278 nan 8.290 nan 0.000 0.489 91 G N 1.220 110.007 108.800 -0.021 0.000 2.198 91 G HA2 -0.205 3.764 3.960 0.016 0.000 0.257 91 G HA3 -0.205 3.764 3.960 0.016 0.000 0.257 91 G C 0.027 174.939 174.900 0.020 0.000 1.042 91 G CA -0.310 44.782 45.100 -0.012 0.000 0.791 91 G HN 0.279 nan 8.290 nan 0.000 0.502 92 M N 0.729 120.348 119.600 0.032 0.000 2.239 92 M HA 0.164 4.654 4.480 0.016 0.000 0.348 92 M C 1.210 177.554 176.300 0.074 0.000 1.239 92 M CA 0.047 55.387 55.300 0.067 0.000 1.114 92 M CB 0.331 32.974 32.600 0.072 0.000 1.641 92 M HN 0.137 nan 8.290 nan 0.000 0.453 93 D N 1.591 122.042 120.400 0.086 0.000 2.183 93 D HA 0.137 4.787 4.640 0.016 0.000 0.203 93 D C 0.512 176.863 176.300 0.086 0.000 0.969 93 D CA 0.878 54.926 54.000 0.080 0.000 0.842 93 D CB 0.465 41.313 40.800 0.081 0.000 0.957 93 D HN 0.655 nan 8.370 nan 0.000 0.484 94 A N -0.695 122.164 122.820 0.065 0.000 2.588 94 A HA 0.535 4.864 4.320 0.016 0.000 0.290 94 A C -2.021 175.771 177.584 0.346 0.000 1.136 94 A CA -0.630 51.524 52.037 0.194 0.000 0.681 94 A CB 1.705 20.803 19.000 0.162 0.000 1.282 94 A HN 0.028 nan 8.150 nan 0.000 0.421 95 Y N 0.393 120.882 120.300 0.316 0.000 2.396 95 Y HA 0.642 5.201 4.550 0.014 0.000 0.332 95 Y C -0.378 175.692 175.900 0.283 0.000 1.034 95 Y CA -0.678 57.614 58.100 0.320 0.000 1.057 95 Y CB 1.542 40.148 38.460 0.243 0.000 1.220 95 Y HN 0.786 nan 8.280 nan 0.000 0.440 96 R N 7.249 127.577 120.500 -0.288 0.000 2.265 96 R HA 0.572 4.921 4.340 0.016 0.000 0.328 96 R C -1.728 174.178 176.300 -0.657 0.000 0.969 96 R CA -0.382 55.366 56.100 -0.586 0.000 0.832 96 R CB 0.377 30.151 30.300 -0.876 0.000 1.139 96 R HN 0.589 nan 8.270 nan 0.000 0.457 97 F N 0.809 120.389 119.950 -0.617 0.000 2.650 97 F HA 0.673 5.208 4.527 0.013 0.000 0.320 97 F C -0.935 174.706 175.800 -0.265 0.000 1.091 97 F CA -1.082 56.645 58.000 -0.454 0.000 0.962 97 F CB 1.341 40.079 39.000 -0.437 0.000 1.363 97 F HN 0.392 nan 8.300 nan 0.000 0.482 98 S N 0.868 116.607 115.700 0.066 0.000 2.689 98 S HA 0.806 5.285 4.470 0.016 0.000 0.306 98 S C -1.022 173.622 174.600 0.073 0.000 1.104 98 S CA -0.784 57.384 58.200 -0.053 0.000 0.973 98 S CB 1.644 64.834 63.200 -0.016 0.000 1.121 98 S HN 0.724 nan 8.310 nan 0.000 0.523 99 I N 1.906 122.409 120.570 -0.112 0.000 2.354 99 I HA 0.314 4.493 4.170 0.016 0.000 0.292 99 I C 0.268 176.448 176.117 0.104 0.000 0.989 99 I CA -0.518 60.586 61.300 -0.325 0.000 1.188 99 I CB 1.967 39.675 38.000 -0.488 0.000 1.342 99 I HN 0.748 nan 8.210 nan 0.000 0.457 100 S N 6.424 122.275 115.700 0.251 0.000 2.430 100 S HA -0.013 4.467 4.470 0.016 0.000 0.282 100 S C 0.878 175.674 174.600 0.328 0.000 1.186 100 S CA -0.316 58.096 58.200 0.352 0.000 1.060 100 S CB 0.169 63.607 63.200 0.397 0.000 0.966 100 S HN 0.691 nan 8.310 nan 0.000 0.501 101 W N 7.664 128.950 121.300 -0.024 0.000 2.317 101 W HA -0.059 4.608 4.660 0.013 0.000 0.318 101 W C -1.180 175.162 176.519 -0.294 0.000 1.227 101 W CA 1.496 58.468 57.345 -0.621 0.000 1.269 101 W CB -1.716 27.375 29.460 -0.615 0.000 1.155 101 W HN 0.638 nan 8.180 nan 0.000 0.484 102 P HA -0.181 nan 4.420 nan 0.000 0.222 102 P C 1.607 178.982 177.300 0.126 0.000 1.147 102 P CA 1.702 64.842 63.100 0.067 0.000 0.790 102 P CB -0.360 31.379 31.700 0.065 0.000 0.780 103 R N -0.579 120.040 120.500 0.198 0.000 2.200 103 R HA 0.041 4.391 4.340 0.016 0.000 0.208 103 R C 1.953 178.411 176.300 0.263 0.000 1.033 103 R CA 0.436 56.660 56.100 0.208 0.000 1.000 103 R CB -0.108 30.356 30.300 0.274 0.000 0.906 103 R HN 0.074 nan 8.270 nan 0.000 0.462 104 I N 0.337 121.086 120.570 0.298 0.000 2.628 104 I HA 0.009 4.188 4.170 0.016 0.000 0.255 104 I C 0.666 176.924 176.117 0.236 0.000 1.119 104 I CA 0.889 62.376 61.300 0.312 0.000 1.448 104 I CB 0.008 38.239 38.000 0.386 0.000 1.133 104 I HN 0.062 nan 8.210 nan 0.000 0.438 105 L N 1.566 122.921 121.223 0.220 0.000 2.433 105 L HA 0.254 4.603 4.340 0.016 0.000 0.256 105 L C -1.699 175.240 176.870 0.115 0.000 1.063 105 L CA -1.283 53.680 54.840 0.205 0.000 0.922 105 L CB 1.580 43.827 42.059 0.313 0.000 1.238 105 L HN -0.139 nan 8.230 nan 0.000 0.466 106 P HA -0.227 nan 4.420 nan 0.000 0.218 106 P C 0.863 178.159 177.300 -0.007 0.000 1.152 106 P CA 1.659 64.780 63.100 0.034 0.000 0.857 106 P CB 0.218 31.938 31.700 0.032 0.000 0.787 107 K N -2.728 117.673 120.400 0.001 0.000 2.374 107 K HA 0.271 4.601 4.320 0.016 0.000 0.196 107 K C 1.300 177.856 176.600 -0.073 0.000 1.023 107 K CA 0.602 56.867 56.287 -0.037 0.000 1.103 107 K CB -0.043 32.450 32.500 -0.011 0.000 0.848 107 K HN 0.108 nan 8.250 nan 0.000 0.528 108 G N 2.184 110.957 108.800 -0.045 0.000 2.189 108 G HA2 -0.321 3.648 3.960 0.016 0.000 0.267 108 G HA3 -0.321 3.648 3.960 0.016 0.000 0.267 108 G C 0.364 175.396 174.900 0.220 0.000 0.975 108 G CA 1.110 46.174 45.100 -0.060 0.000 0.644 108 G HN 0.452 nan 8.290 nan 0.000 0.537 109 T N -3.594 111.062 114.554 0.170 0.000 2.910 109 T HA 0.706 5.065 4.350 0.016 0.000 0.287 109 T C 1.058 175.828 174.700 0.118 0.000 1.050 109 T CA 0.225 62.426 62.100 0.168 0.000 1.011 109 T CB 2.267 71.176 68.868 0.069 0.000 1.195 109 T HN 0.133 nan 8.240 nan 0.000 0.540 110 K N 0.222 120.528 120.400 -0.157 0.000 2.001 110 K HA -0.143 4.187 4.320 0.016 0.000 0.208 110 K C 1.727 178.246 176.600 -0.134 0.000 1.048 110 K CA 1.869 57.873 56.287 -0.471 0.000 0.932 110 K CB -0.299 31.635 32.500 -0.944 0.000 0.715 110 K HN 0.693 nan 8.250 nan 0.000 0.437 111 E N -0.146 119.995 120.200 -0.099 0.000 2.204 111 E HA -0.087 4.272 4.350 0.016 0.000 0.195 111 E C 1.842 178.444 176.600 0.003 0.000 0.990 111 E CA 1.081 57.459 56.400 -0.038 0.000 0.821 111 E CB -0.491 29.190 29.700 -0.031 0.000 0.750 111 E HN 0.542 nan 8.360 nan 0.000 0.477 112 G N 0.493 109.306 108.800 0.021 0.000 2.450 112 G HA2 0.096 4.065 3.960 0.016 0.000 0.220 112 G HA3 0.096 4.065 3.960 0.016 0.000 0.220 112 G C 0.809 175.745 174.900 0.060 0.000 1.130 112 G CA 0.475 45.598 45.100 0.039 0.000 0.760 112 G HN 0.616 nan 8.290 nan 0.000 0.557 113 G N -1.044 107.808 108.800 0.087 0.000 2.712 113 G HA2 -0.098 3.871 3.960 0.016 0.000 0.686 113 G HA3 -0.098 3.871 3.960 0.016 0.000 0.686 113 G C -0.436 174.550 174.900 0.144 0.000 1.181 113 G CA -0.471 44.691 45.100 0.104 0.000 0.762 113 G HN 0.502 nan 8.290 nan 0.000 0.641 114 I N 1.251 121.910 120.570 0.150 0.000 2.395 114 I HA 0.190 4.369 4.170 0.016 0.000 0.289 114 I C 0.514 176.705 176.117 0.122 0.000 1.023 114 I CA -0.777 60.616 61.300 0.154 0.000 1.350 114 I CB 1.481 39.562 38.000 0.136 0.000 1.409 114 I HN 0.514 nan 8.210 nan 0.000 0.507 115 N N 9.496 128.276 118.700 0.134 0.000 2.415 115 N HA 0.185 4.934 4.740 0.016 0.000 0.246 115 N C -1.480 174.107 175.510 0.129 0.000 1.078 115 N CA -2.291 50.828 53.050 0.115 0.000 0.942 115 N CB 1.000 39.553 38.487 0.110 0.000 1.140 115 N HN 0.293 nan 8.380 nan 0.000 0.501 116 P HA -0.147 nan 4.420 nan 0.000 0.217 116 P C 0.025 177.396 177.300 0.119 0.000 1.148 116 P CA 1.325 64.484 63.100 0.099 0.000 0.828 116 P CB 0.461 32.204 31.700 0.072 0.000 0.783 117 D N -0.100 120.370 120.400 0.117 0.000 2.144 117 D HA -0.069 4.580 4.640 0.016 0.000 0.200 117 D C 2.435 178.849 176.300 0.190 0.000 0.978 117 D CA 1.531 55.613 54.000 0.135 0.000 0.833 117 D CB -0.894 39.976 40.800 0.117 0.000 0.961 117 D HN 0.169 nan 8.370 nan 0.000 0.470 118 G N 1.074 110.001 108.800 0.213 0.000 2.421 118 G HA2 -0.209 3.760 3.960 0.016 0.000 0.216 118 G HA3 -0.209 3.760 3.960 0.016 0.000 0.216 118 G C 1.501 176.647 174.900 0.411 0.000 1.171 118 G CA 0.351 45.639 45.100 0.314 0.000 0.775 118 G HN 0.112 nan 8.290 nan 0.000 0.543 119 I N 1.353 122.146 120.570 0.371 0.000 2.163 119 I HA -0.170 4.009 4.170 0.016 0.000 0.243 119 I C 2.535 178.861 176.117 0.348 0.000 1.085 119 I CA 1.600 63.147 61.300 0.412 0.000 1.347 119 I CB -0.989 37.123 38.000 0.187 0.000 1.044 119 I HN 0.273 nan 8.210 nan 0.000 0.408 120 K N 0.405 120.927 120.400 0.203 0.000 2.009 120 K HA -0.277 4.053 4.320 0.016 0.000 0.210 120 K C 2.506 179.133 176.600 0.044 0.000 1.049 120 K CA 1.731 58.091 56.287 0.122 0.000 0.929 120 K CB -0.497 32.055 32.500 0.087 0.000 0.714 120 K HN 0.160 nan 8.250 nan 0.000 0.440 121 Y N 0.678 120.873 120.300 -0.174 0.000 2.081 121 Y HA -0.315 4.243 4.550 0.013 0.000 0.280 121 Y C 1.873 177.447 175.900 -0.543 0.000 1.163 121 Y CA 1.975 59.769 58.100 -0.510 0.000 1.135 121 Y CB -0.779 37.310 38.460 -0.618 0.000 0.970 121 Y HN 0.149 nan 8.280 nan 0.000 0.498 122 Y N -0.244 119.892 120.300 -0.274 0.000 2.242 122 Y HA -0.150 4.407 4.550 0.012 0.000 0.291 122 Y C 2.719 178.452 175.900 -0.279 0.000 1.137 122 Y CA 1.649 59.465 58.100 -0.472 0.000 1.181 122 Y CB -0.775 37.436 38.460 -0.415 0.000 0.989 122 Y HN 0.052 nan 8.280 nan 0.000 0.527 123 R N 0.953 121.610 120.500 0.263 0.000 2.073 123 R HA -0.124 4.226 4.340 0.016 0.000 0.234 123 R C 1.784 178.126 176.300 0.071 0.000 1.134 123 R CA 1.753 58.054 56.100 0.335 0.000 0.952 123 R CB -0.549 29.943 30.300 0.320 0.000 0.850 123 R HN 0.236 nan 8.270 nan 0.000 0.433 124 N N 0.334 118.997 118.700 -0.063 0.000 2.106 124 N HA -0.160 4.589 4.740 0.016 0.000 0.188 124 N C 1.616 177.086 175.510 -0.066 0.000 1.029 124 N CA 1.379 54.394 53.050 -0.060 0.000 0.848 124 N CB -0.475 37.962 38.487 -0.083 0.000 1.007 124 N HN 0.201 nan 8.380 nan 0.000 0.423 125 L N 1.421 122.431 121.223 -0.355 0.000 1.989 125 L HA -0.040 4.309 4.340 0.016 0.000 0.211 125 L C 2.015 178.809 176.870 -0.126 0.000 1.071 125 L CA 1.348 56.019 54.840 -0.283 0.000 0.749 125 L CB -0.598 41.010 42.059 -0.752 0.000 0.890 125 L HN 0.085 nan 8.230 nan 0.000 0.431 126 I N 0.112 120.618 120.570 -0.107 0.000 2.163 126 I HA -0.346 3.834 4.170 0.016 0.000 0.243 126 I C 2.159 178.308 176.117 0.053 0.000 1.085 126 I CA 1.498 62.817 61.300 0.032 0.000 1.347 126 I CB -0.673 37.371 38.000 0.073 0.000 1.044 126 I HN 0.425 nan 8.210 nan 0.000 0.408 127 N N 0.796 119.527 118.700 0.053 0.000 2.120 127 N HA -0.185 4.564 4.740 0.016 0.000 0.188 127 N C 1.851 177.385 175.510 0.040 0.000 1.024 127 N CA 1.205 54.288 53.050 0.056 0.000 0.852 127 N CB -0.530 37.993 38.487 0.059 0.000 1.003 127 N HN 0.225 nan 8.380 nan 0.000 0.424 128 L N 1.460 122.705 121.223 0.037 0.000 2.046 128 L HA -0.041 4.308 4.340 0.016 0.000 0.208 128 L C 2.060 178.933 176.870 0.004 0.000 1.077 128 L CA 1.217 56.066 54.840 0.015 0.000 0.747 128 L CB -0.685 41.384 42.059 0.015 0.000 0.896 128 L HN 0.088 nan 8.230 nan 0.000 0.432 129 L N -1.707 119.529 121.223 0.022 0.000 1.994 129 L HA -0.240 4.110 4.340 0.016 0.000 0.208 129 L C 2.460 179.359 176.870 0.047 0.000 1.071 129 L CA 0.773 55.638 54.840 0.041 0.000 0.745 129 L CB -0.840 41.286 42.059 0.111 0.000 0.892 129 L HN 0.245 nan 8.230 nan 0.000 0.431 130 L N 0.056 121.311 121.223 0.054 0.000 1.990 130 L HA -0.260 4.089 4.340 0.016 0.000 0.213 130 L C 2.547 179.437 176.870 0.033 0.000 1.072 130 L CA 1.763 56.631 54.840 0.048 0.000 0.755 130 L CB -1.363 40.725 42.059 0.048 0.000 0.889 130 L HN 0.313 nan 8.230 nan 0.000 0.432 131 E N -0.219 119.996 120.200 0.025 0.000 2.136 131 E HA -0.273 4.087 4.350 0.016 0.000 0.202 131 E C 1.241 177.845 176.600 0.007 0.000 1.019 131 E CA 1.895 58.303 56.400 0.013 0.000 0.819 131 E CB -0.227 29.475 29.700 0.005 0.000 0.739 131 E HN 0.551 nan 8.360 nan 0.000 0.458 132 N N -0.924 117.778 118.700 0.003 0.000 2.313 132 N HA 0.132 4.881 4.740 0.016 0.000 0.207 132 N C 0.151 175.668 175.510 0.012 0.000 1.141 132 N CA 0.580 53.628 53.050 -0.003 0.000 0.830 132 N CB 1.221 39.695 38.487 -0.021 0.000 1.008 132 N HN 0.226 nan 8.380 nan 0.000 0.481 133 G N 0.683 109.498 108.800 0.025 0.000 2.249 133 G HA2 -0.284 3.686 3.960 0.016 0.000 0.273 133 G HA3 -0.284 3.686 3.960 0.016 0.000 0.273 133 G C -0.162 174.771 174.900 0.055 0.000 1.036 133 G CA -0.060 45.063 45.100 0.038 0.000 0.824 133 G HN 0.355 nan 8.290 nan 0.000 0.504 134 I N 0.037 120.646 120.570 0.065 0.000 2.339 134 I HA 0.344 4.523 4.170 0.016 0.000 0.290 134 I C 0.283 176.483 176.117 0.139 0.000 0.994 134 I CA -0.990 60.371 61.300 0.102 0.000 1.191 134 I CB 1.604 39.660 38.000 0.095 0.000 1.343 134 I HN 0.031 nan 8.210 nan 0.000 0.458 135 E N 9.427 129.729 120.200 0.170 0.000 2.290 135 E HA 0.210 4.570 4.350 0.016 0.000 0.277 135 E C -2.332 174.425 176.600 0.263 0.000 1.035 135 E CA -1.899 54.610 56.400 0.182 0.000 0.873 135 E CB 0.700 30.531 29.700 0.218 0.000 1.029 135 E HN 0.180 nan 8.360 nan 0.000 0.419 136 P HA 0.091 nan 4.420 nan 0.000 0.292 136 P C -1.239 175.953 177.300 -0.180 0.000 1.326 136 P CA -0.340 62.823 63.100 0.105 0.000 0.787 136 P CB 0.201 31.960 31.700 0.100 0.000 0.903 137 Y N 2.518 122.599 120.300 -0.364 0.000 2.504 137 Y HA 0.192 4.752 4.550 0.017 0.000 0.339 137 Y C 0.532 175.925 175.900 -0.845 0.000 0.974 137 Y CA -0.648 57.119 58.100 -0.556 0.000 1.232 137 Y CB 1.037 39.183 38.460 -0.524 0.000 1.108 137 Y HN 0.115 nan 8.280 nan 0.000 0.509 138 V N 3.719 123.090 119.914 -0.906 0.000 2.385 138 V HA 0.210 4.339 4.120 0.016 0.000 0.269 138 V C 0.319 176.038 176.094 -0.625 0.000 1.043 138 V CA -0.570 61.090 62.300 -1.067 0.000 0.906 138 V CB 0.862 31.941 31.823 -1.239 0.000 0.995 138 V HN 0.670 nan 8.190 nan 0.000 0.467 139 T N 6.637 120.862 114.554 -0.548 0.000 2.728 139 T HA 0.409 4.768 4.350 0.016 0.000 0.296 139 T C 1.434 175.985 174.700 -0.249 0.000 0.940 139 T CA -0.177 61.731 62.100 -0.320 0.000 1.013 139 T CB 0.815 69.522 68.868 -0.268 0.000 0.912 139 T HN 0.436 nan 8.240 nan 0.000 0.484 140 I N 1.994 122.442 120.570 -0.204 0.000 2.202 140 I HA 0.004 4.183 4.170 0.016 0.000 0.242 140 I C 0.579 176.685 176.117 -0.019 0.000 1.091 140 I CA 1.291 62.417 61.300 -0.290 0.000 1.368 140 I CB 0.070 37.741 38.000 -0.548 0.000 1.058 140 I HN 0.470 nan 8.210 nan 0.000 0.410 141 F N 0.097 119.942 119.950 -0.174 0.000 2.539 141 F HA 0.381 4.917 4.527 0.014 0.000 0.318 141 F C -0.212 175.552 175.800 -0.059 0.000 1.135 141 F CA -0.816 57.178 58.000 -0.009 0.000 0.915 141 F CB 0.924 39.880 39.000 -0.073 0.000 1.176 141 F HN -0.080 nan 8.300 nan 0.000 0.440 142 H N 6.836 125.387 119.070 -0.865 0.000 2.439 142 H HA 0.226 4.791 4.556 0.015 0.000 0.230 142 H C -0.746 173.947 175.328 -1.059 0.000 1.420 142 H CA -0.381 55.091 56.048 -0.961 0.000 1.305 142 H CB 0.064 29.451 29.762 -0.624 0.000 1.667 142 H HN 0.784 nan 8.280 nan 0.000 0.515 143 W N 0.111 120.458 121.300 -1.587 0.000 1.446 143 W HA -0.252 4.418 4.660 0.016 0.000 0.238 143 W C -0.365 176.075 176.519 -0.132 0.000 0.976 143 W CA 0.926 57.742 57.345 -0.883 0.000 0.404 143 W CB -2.138 27.097 29.460 -0.375 0.000 1.980 143 W HN 0.594 nan 8.180 nan 0.000 1.274 144 D N 1.290 121.722 120.400 0.053 0.000 2.558 144 D HA 0.401 5.051 4.640 0.016 0.000 0.221 144 D C 0.270 176.898 176.300 0.546 0.000 1.143 144 D CA -0.142 54.084 54.000 0.376 0.000 1.010 144 D CB -0.037 40.947 40.800 0.306 0.000 1.068 144 D HN -0.119 nan 8.370 nan 0.000 0.511 145 V N 2.161 122.431 119.914 0.593 0.000 2.530 145 V HA 0.236 4.365 4.120 0.016 0.000 0.282 145 V C -1.981 174.094 176.094 -0.033 0.000 1.048 145 V CA -1.733 60.757 62.300 0.318 0.000 0.997 145 V CB 1.082 33.117 31.823 0.352 0.000 0.987 145 V HN 0.289 nan 8.190 nan 0.000 0.477 146 P HA 0.039 nan 4.420 nan 0.000 0.263 146 P C 0.451 177.598 177.300 -0.254 0.000 1.195 146 P CA 0.121 63.029 63.100 -0.320 0.000 0.762 146 P CB 0.566 31.934 31.700 -0.552 0.000 0.799 147 Q N 5.082 124.796 119.800 -0.143 0.000 2.181 147 Q HA -0.225 4.125 4.340 0.016 0.000 0.205 147 Q C 1.881 177.741 176.000 -0.233 0.000 0.980 147 Q CA 2.327 58.022 55.803 -0.179 0.000 0.862 147 Q CB -1.081 27.573 28.738 -0.141 0.000 0.905 147 Q HN 0.503 nan 8.270 nan 0.000 0.429 148 A N 0.072 122.764 122.820 -0.212 0.000 1.908 148 A HA -0.176 4.153 4.320 0.016 0.000 0.218 148 A C 2.076 179.467 177.584 -0.320 0.000 1.181 148 A CA 1.674 53.581 52.037 -0.216 0.000 0.627 148 A CB -0.789 18.109 19.000 -0.169 0.000 0.818 148 A HN 0.466 nan 8.150 nan 0.000 0.445 149 L N -1.369 119.599 121.223 -0.425 0.000 2.156 149 L HA -0.127 4.223 4.340 0.016 0.000 0.208 149 L C 2.551 179.006 176.870 -0.690 0.000 1.095 149 L CA 1.411 55.844 54.840 -0.677 0.000 0.770 149 L CB -0.446 41.214 42.059 -0.665 0.000 0.914 149 L HN 0.390 nan 8.230 nan 0.000 0.439 150 E N 0.773 120.728 120.200 -0.409 0.000 2.077 150 E HA -0.222 4.137 4.350 0.016 0.000 0.193 150 E C 2.005 178.446 176.600 -0.265 0.000 0.989 150 E CA 1.423 57.658 56.400 -0.275 0.000 0.800 150 E CB 0.101 29.682 29.700 -0.199 0.000 0.746 150 E HN 0.499 nan 8.360 nan 0.000 0.452 151 E N -0.085 119.952 120.200 -0.273 0.000 2.158 151 E HA -0.111 4.248 4.350 0.016 0.000 0.191 151 E C 1.981 178.468 176.600 -0.189 0.000 0.982 151 E CA 0.590 56.868 56.400 -0.203 0.000 0.823 151 E CB -0.083 29.510 29.700 -0.178 0.000 0.766 151 E HN 0.108 nan 8.360 nan 0.000 0.468 152 K N 0.899 121.130 120.400 -0.282 0.000 2.025 152 K HA -0.157 4.173 4.320 0.016 0.000 0.207 152 K C 0.854 177.379 176.600 -0.124 0.000 1.049 152 K CA 1.581 57.730 56.287 -0.230 0.000 0.933 152 K CB 0.136 32.443 32.500 -0.321 0.000 0.714 152 K HN 0.292 nan 8.250 nan 0.000 0.438 153 Y N -3.293 116.963 120.300 -0.072 0.000 2.863 153 Y HA 0.419 4.977 4.550 0.014 0.000 0.254 153 Y C 0.311 176.165 175.900 -0.077 0.000 1.124 153 Y CA -0.518 57.540 58.100 -0.069 0.000 1.203 153 Y CB -0.027 38.394 38.460 -0.065 0.000 1.269 153 Y HN 0.169 nan 8.280 nan 0.000 0.586 154 G N 0.513 109.290 108.800 -0.037 0.000 2.153 154 G HA2 0.041 4.011 3.960 0.016 0.000 0.252 154 G HA3 0.041 4.011 3.960 0.016 0.000 0.252 154 G C 1.320 176.262 174.900 0.071 0.000 0.994 154 G CA 0.700 45.798 45.100 -0.003 0.000 0.698 154 G HN 1.674 nan 8.290 nan 0.000 0.521 155 G N -0.384 108.436 108.800 0.033 0.000 2.622 155 G HA2 -0.244 3.725 3.960 0.016 0.000 0.307 155 G HA3 -0.244 3.725 3.960 0.016 0.000 0.307 155 G C 0.802 175.812 174.900 0.183 0.000 1.226 155 G CA 0.855 46.017 45.100 0.103 0.000 0.997 155 G HN 1.014 nan 8.290 nan 0.000 0.551 156 F N 1.234 121.357 119.950 0.289 0.000 2.722 156 F HA 0.252 4.788 4.527 0.016 0.000 0.298 156 F C 2.512 178.348 175.800 0.059 0.000 1.175 156 F CA 0.811 58.953 58.000 0.235 0.000 1.462 156 F CB -0.056 39.163 39.000 0.366 0.000 1.111 156 F HN 0.166 nan 8.300 nan 0.000 0.592 157 L N -0.692 120.578 121.223 0.077 0.000 2.558 157 L HA -0.020 4.329 4.340 0.016 0.000 0.225 157 L C 0.535 177.373 176.870 -0.053 0.000 1.128 157 L CA -0.037 54.738 54.840 -0.109 0.000 0.868 157 L CB -0.446 41.479 42.059 -0.223 0.000 1.006 157 L HN -0.066 nan 8.230 nan 0.000 0.454 158 D N 1.767 122.173 120.400 0.010 0.000 3.304 158 D HA -0.168 4.481 4.640 0.016 0.000 0.241 158 D C 1.085 177.236 176.300 -0.248 0.000 1.310 158 D CA 0.723 54.666 54.000 -0.094 0.000 0.884 158 D CB 0.587 41.246 40.800 -0.235 0.000 1.167 158 D HN 0.133 nan 8.370 nan 0.000 0.598 159 K N 1.641 121.902 120.400 -0.231 0.000 2.362 159 K HA -0.108 4.221 4.320 0.016 0.000 0.200 159 K C 1.904 178.250 176.600 -0.425 0.000 1.046 159 K CA 1.072 57.161 56.287 -0.330 0.000 0.952 159 K CB 0.052 32.455 32.500 -0.162 0.000 0.753 159 K HN 0.478 nan 8.250 nan 0.000 0.466 160 S N -0.364 115.157 115.700 -0.298 0.000 2.496 160 S HA -0.098 4.382 4.470 0.016 0.000 0.224 160 S C 0.345 174.905 174.600 -0.067 0.000 0.996 160 S CA 0.063 58.164 58.200 -0.164 0.000 0.927 160 S CB -0.203 62.927 63.200 -0.116 0.000 0.774 160 S HN 0.322 nan 8.310 nan 0.000 0.524 161 H N 0.581 119.654 119.070 0.005 0.000 2.820 161 H HA -0.121 4.444 4.556 0.015 0.000 0.295 161 H C 0.755 176.106 175.328 0.039 0.000 1.187 161 H CA 1.472 57.559 56.048 0.066 0.000 1.144 161 H CB -1.580 28.270 29.762 0.147 0.000 1.354 161 H HN 0.701 nan 8.280 nan 0.000 0.395 162 K N -1.107 119.311 120.400 0.030 0.000 2.703 162 K HA 0.143 4.473 4.320 0.016 0.000 0.196 162 K C 1.775 178.333 176.600 -0.069 0.000 1.457 162 K CA 0.564 56.859 56.287 0.013 0.000 1.115 162 K CB 0.521 33.027 32.500 0.010 0.000 1.661 162 K HN 0.026 nan 8.250 nan 0.000 0.552 163 S N 1.807 117.357 115.700 -0.249 0.000 2.343 163 S HA -0.145 4.335 4.470 0.016 0.000 0.219 163 S C 1.811 176.210 174.600 -0.334 0.000 1.033 163 S CA 1.593 59.541 58.200 -0.419 0.000 1.014 163 S CB -0.304 62.287 63.200 -1.014 0.000 0.915 163 S HN 0.353 nan 8.310 nan 0.000 0.435 164 I N 1.861 122.145 120.570 -0.477 0.000 2.361 164 I HA -0.112 4.067 4.170 0.016 0.000 0.251 164 I C 1.939 178.109 176.117 0.088 0.000 1.133 164 I CA 0.968 62.201 61.300 -0.113 0.000 1.413 164 I CB -0.298 37.561 38.000 -0.236 0.000 1.073 164 I HN 0.064 nan 8.210 nan 0.000 0.424 165 V N 0.561 120.528 119.914 0.089 0.000 2.270 165 V HA -0.258 3.871 4.120 0.016 0.000 0.245 165 V C 2.382 178.618 176.094 0.237 0.000 1.043 165 V CA 2.187 64.608 62.300 0.201 0.000 1.014 165 V CB -0.838 31.086 31.823 0.169 0.000 0.645 165 V HN 0.443 nan 8.190 nan 0.000 0.447 166 E N -0.057 120.244 120.200 0.168 0.000 2.072 166 E HA -0.214 4.145 4.350 0.016 0.000 0.191 166 E C 1.964 178.715 176.600 0.253 0.000 0.985 166 E CA 1.380 57.887 56.400 0.179 0.000 0.801 166 E CB -0.205 29.564 29.700 0.116 0.000 0.750 166 E HN 0.598 nan 8.360 nan 0.000 0.452 167 D N 0.126 120.711 120.400 0.308 0.000 2.144 167 D HA -0.158 4.492 4.640 0.016 0.000 0.200 167 D C 1.746 178.353 176.300 0.513 0.000 0.978 167 D CA 0.875 55.151 54.000 0.459 0.000 0.833 167 D CB -0.227 40.892 40.800 0.533 0.000 0.961 167 D HN 0.205 nan 8.370 nan 0.000 0.470 168 Y N 1.867 122.357 120.300 0.317 0.000 2.163 168 Y HA -0.209 4.352 4.550 0.020 0.000 0.288 168 Y C 2.352 178.201 175.900 -0.085 0.000 1.136 168 Y CA 1.778 59.853 58.100 -0.040 0.000 1.147 168 Y CB -0.421 38.097 38.460 0.096 0.000 0.987 168 Y HN -0.143 nan 8.280 nan 0.000 0.509 169 T N 0.039 114.676 114.554 0.137 0.000 2.720 169 T HA -0.272 4.088 4.350 0.016 0.000 0.268 169 T C 1.445 176.094 174.700 -0.085 0.000 1.037 169 T CA 1.847 63.967 62.100 0.034 0.000 1.144 169 T CB -0.814 68.157 68.868 0.173 0.000 0.864 169 T HN 0.561 nan 8.240 nan 0.000 0.444 170 Y N 1.419 121.685 120.300 -0.057 0.000 2.145 170 Y HA -0.116 4.439 4.550 0.008 0.000 0.286 170 Y C 2.069 177.879 175.900 -0.151 0.000 1.145 170 Y CA 0.854 58.926 58.100 -0.046 0.000 1.148 170 Y CB -0.761 37.733 38.460 0.056 0.000 0.981 170 Y HN 0.210 nan 8.280 nan 0.000 0.507 171 F N 1.027 120.681 119.950 -0.493 0.000 2.120 171 F HA -0.237 4.297 4.527 0.012 0.000 0.300 171 F C 2.242 177.467 175.800 -0.959 0.000 1.095 171 F CA 1.644 59.177 58.000 -0.778 0.000 1.249 171 F CB -1.232 37.017 39.000 -1.252 0.000 0.995 171 F HN 0.097 nan 8.300 nan 0.000 0.480 172 A N 0.234 122.283 122.820 -1.285 0.000 1.908 172 A HA -0.252 4.078 4.320 0.016 0.000 0.218 172 A C 2.390 179.047 177.584 -1.545 0.000 1.181 172 A CA 1.943 53.008 52.037 -1.620 0.000 0.627 172 A CB -0.909 17.360 19.000 -1.217 0.000 0.818 172 A HN 0.505 nan 8.150 nan 0.000 0.445 173 K N -0.351 119.522 120.400 -0.878 0.000 2.026 173 K HA -0.104 4.225 4.320 0.016 0.000 0.208 173 K C 1.787 178.010 176.600 -0.628 0.000 1.048 173 K CA 1.647 57.591 56.287 -0.572 0.000 0.929 173 K CB -0.301 32.029 32.500 -0.282 0.000 0.713 173 K HN 0.223 nan 8.250 nan 0.000 0.439 174 V N 0.865 120.359 119.914 -0.700 0.000 2.392 174 V HA -0.350 3.779 4.120 0.016 0.000 0.249 174 V C 2.423 178.269 176.094 -0.413 0.000 1.059 174 V CA 1.768 63.773 62.300 -0.491 0.000 1.051 174 V CB -0.542 31.049 31.823 -0.387 0.000 0.658 174 V HN 0.530 nan 8.190 nan 0.000 0.455 175 C N -0.672 118.287 119.300 -0.568 0.000 2.476 175 C HA -0.047 4.423 4.460 0.016 0.000 0.278 175 C C 2.495 177.307 174.990 -0.297 0.000 1.274 175 C CA 0.261 59.102 59.018 -0.296 0.000 1.713 175 C CB -1.152 26.208 27.740 -0.634 0.000 2.039 175 C HN 0.506 nan 8.230 nan 0.000 0.484 176 F N 1.668 121.164 119.950 -0.757 0.000 2.134 176 F HA -0.104 4.431 4.527 0.013 0.000 0.299 176 F C 2.196 177.668 175.800 -0.547 0.000 1.097 176 F CA 1.291 58.747 58.000 -0.906 0.000 1.264 176 F CB -1.298 36.709 39.000 -1.655 0.000 1.001 176 F HN 0.236 nan 8.300 nan 0.000 0.479 177 D N 0.005 120.224 120.400 -0.301 0.000 2.097 177 D HA -0.153 4.496 4.640 0.016 0.000 0.195 177 D C 1.764 177.967 176.300 -0.162 0.000 0.989 177 D CA 1.352 55.282 54.000 -0.116 0.000 0.827 177 D CB -0.501 40.230 40.800 -0.115 0.000 0.966 177 D HN 0.250 nan 8.370 nan 0.000 0.456 178 N N -1.179 117.290 118.700 -0.386 0.000 2.424 178 N HA 0.034 4.783 4.740 0.016 0.000 0.178 178 N C 0.487 175.527 175.510 -0.784 0.000 1.060 178 N CA 0.376 53.016 53.050 -0.683 0.000 0.901 178 N CB 0.228 38.062 38.487 -1.088 0.000 0.979 178 N HN 0.145 nan 8.380 nan 0.000 0.451 179 F N -2.325 117.732 119.950 0.179 0.000 2.871 179 F HA 0.431 4.975 4.527 0.029 0.000 0.344 179 F C 2.070 178.091 175.800 0.369 0.000 1.078 179 F CA -0.566 57.591 58.000 0.263 0.000 1.149 179 F CB -0.390 38.799 39.000 0.316 0.000 1.087 179 F HN -0.116 nan 8.300 nan 0.000 0.557 180 G N 1.465 110.564 108.800 0.498 0.000 2.503 180 G HA2 -0.317 3.653 3.960 0.016 0.000 0.221 180 G HA3 -0.317 3.653 3.960 0.016 0.000 0.221 180 G C 1.460 176.569 174.900 0.348 0.000 1.131 180 G CA 1.639 47.037 45.100 0.497 0.000 0.756 180 G HN 0.465 nan 8.290 nan 0.000 0.572 181 D N 0.119 120.664 120.400 0.241 0.000 2.219 181 D HA -0.066 4.583 4.640 0.016 0.000 0.205 181 D C 1.821 178.211 176.300 0.150 0.000 0.970 181 D CA 0.805 54.904 54.000 0.164 0.000 0.851 181 D CB -0.113 40.758 40.800 0.119 0.000 0.943 181 D HN 0.212 nan 8.370 nan 0.000 0.488 182 K N 0.196 120.705 120.400 0.182 0.000 2.370 182 K HA 0.191 4.521 4.320 0.016 0.000 0.194 182 K C 0.337 176.973 176.600 0.060 0.000 1.070 182 K CA -0.018 56.345 56.287 0.127 0.000 0.998 182 K CB 1.442 34.032 32.500 0.150 0.000 0.911 182 K HN 0.065 nan 8.250 nan 0.000 0.533 183 V N 2.922 122.872 119.914 0.060 0.000 2.383 183 V HA 0.200 4.330 4.120 0.016 0.000 0.275 183 V C 0.864 176.853 176.094 -0.174 0.000 1.036 183 V CA -0.189 61.971 62.300 -0.233 0.000 0.889 183 V CB 1.463 32.851 31.823 -0.725 0.000 0.985 183 V HN 0.097 nan 8.190 nan 0.000 0.459 184 K N 2.976 123.219 120.400 -0.261 0.000 2.358 184 K HA 0.297 4.626 4.320 0.016 0.000 0.197 184 K C -0.108 176.308 176.600 -0.308 0.000 1.025 184 K CA 0.005 56.196 56.287 -0.160 0.000 1.104 184 K CB 0.340 32.776 32.500 -0.108 0.000 0.855 184 K HN 0.547 nan 8.250 nan 0.000 0.531 185 N N 0.203 118.524 118.700 -0.632 0.000 2.533 185 N HA 0.159 4.908 4.740 0.016 0.000 0.289 185 N C -1.660 173.381 175.510 -0.781 0.000 1.103 185 N CA -0.353 52.262 53.050 -0.725 0.000 0.877 185 N CB 1.053 38.728 38.487 -1.354 0.000 1.419 185 N HN -0.007 nan 8.380 nan 0.000 0.517 186 W N 2.177 123.249 121.300 -0.379 0.000 2.666 186 W HA 0.619 5.286 4.660 0.013 0.000 0.334 186 W C -0.140 176.210 176.519 -0.283 0.000 1.051 186 W CA -0.617 56.520 57.345 -0.347 0.000 1.224 186 W CB 1.572 30.807 29.460 -0.375 0.000 1.405 186 W HN 0.138 nan 8.180 nan 0.000 0.513 187 L N 3.129 124.344 121.223 -0.014 0.000 2.406 187 L HA 0.234 4.583 4.340 0.016 0.000 0.270 187 L C 1.294 178.141 176.870 -0.038 0.000 0.982 187 L CA -0.491 54.312 54.840 -0.062 0.000 0.843 187 L CB 1.812 43.766 42.059 -0.176 0.000 1.225 187 L HN 0.706 nan 8.230 nan 0.000 0.412 188 T N -0.130 114.459 114.554 0.058 0.000 2.708 188 T HA -0.010 4.349 4.350 0.016 0.000 0.266 188 T C 0.470 175.023 174.700 -0.244 0.000 1.037 188 T CA 1.205 63.326 62.100 0.036 0.000 1.146 188 T CB -0.053 69.037 68.868 0.370 0.000 0.865 188 T HN 0.151 nan 8.240 nan 0.000 0.435 189 F N 0.793 120.735 119.950 -0.013 0.000 2.603 189 F HA 0.668 5.206 4.527 0.018 0.000 0.317 189 F C -0.275 175.366 175.800 -0.264 0.000 1.066 189 F CA -1.594 56.355 58.000 -0.085 0.000 0.941 189 F CB 1.943 40.845 39.000 -0.164 0.000 1.291 189 F HN 0.039 nan 8.300 nan 0.000 0.472 190 N N 0.838 119.448 118.700 -0.151 0.000 2.371 190 N HA 0.268 5.018 4.740 0.016 0.000 0.291 190 N C -1.255 174.062 175.510 -0.321 0.000 1.053 190 N CA -0.219 52.598 53.050 -0.388 0.000 0.870 190 N CB 1.129 39.213 38.487 -0.671 0.000 1.503 190 N HN 0.627 nan 8.380 nan 0.000 0.485 191 D N 3.400 123.668 120.400 -0.220 0.000 2.705 191 D HA -0.105 4.545 4.640 0.016 0.000 0.240 191 D C -1.534 174.725 176.300 -0.067 0.000 1.137 191 D CA 0.326 54.293 54.000 -0.055 0.000 0.677 191 D CB 0.070 40.958 40.800 0.146 0.000 1.049 191 D HN 0.534 nan 8.370 nan 0.000 0.427 192 P HA -0.210 nan 4.420 nan 0.000 0.216 192 P C 1.553 178.381 177.300 -0.787 0.000 1.150 192 P CA 0.985 63.644 63.100 -0.735 0.000 0.837 192 P CB 0.147 30.919 31.700 -1.547 0.000 0.786 193 Q N 0.074 119.504 119.800 -0.618 0.000 2.079 193 Q HA -0.089 4.260 4.340 0.016 0.000 0.200 193 Q C 1.947 177.730 176.000 -0.361 0.000 0.974 193 Q CA 1.942 57.547 55.803 -0.329 0.000 0.840 193 Q CB -0.938 27.800 28.738 -0.001 0.000 0.898 193 Q HN 0.167 nan 8.270 nan 0.000 0.430 194 T N 1.081 115.381 114.554 -0.422 0.000 2.777 194 T HA -0.114 4.245 4.350 0.016 0.000 0.266 194 T C 1.439 175.659 174.700 -0.801 0.000 1.040 194 T CA 1.187 62.825 62.100 -0.771 0.000 1.141 194 T CB -0.463 68.046 68.868 -0.599 0.000 0.868 194 T HN 0.299 nan 8.240 nan 0.000 0.444 195 F N 2.864 122.336 119.950 -0.798 0.000 2.046 195 F HA -0.200 4.337 4.527 0.017 0.000 0.297 195 F C 2.707 178.243 175.800 -0.439 0.000 1.123 195 F CA 2.058 59.567 58.000 -0.818 0.000 1.199 195 F CB -1.159 37.426 39.000 -0.692 0.000 0.972 195 F HN 0.242 nan 8.300 nan 0.000 0.474 196 T N -2.372 111.912 114.554 -0.449 0.000 2.746 196 T HA -0.163 4.197 4.350 0.016 0.000 0.267 196 T C 2.194 176.776 174.700 -0.197 0.000 1.039 196 T CA 1.688 63.619 62.100 -0.282 0.000 1.142 196 T CB -1.061 67.764 68.868 -0.072 0.000 0.866 196 T HN 0.272 nan 8.240 nan 0.000 0.444 197 S N 0.791 116.373 115.700 -0.197 0.000 2.368 197 S HA 0.141 4.621 4.470 0.016 0.000 0.224 197 S C 1.622 176.183 174.600 -0.066 0.000 1.029 197 S CA 1.058 59.207 58.200 -0.085 0.000 0.988 197 S CB -0.559 62.611 63.200 -0.049 0.000 0.838 197 S HN 0.608 nan 8.310 nan 0.000 0.462 198 F N 1.015 120.605 119.950 -0.600 0.000 2.416 198 F HA 0.035 4.571 4.527 0.016 0.000 0.296 198 F C 2.435 177.806 175.800 -0.715 0.000 1.099 198 F CA 0.034 57.547 58.000 -0.812 0.000 1.427 198 F CB 0.075 38.126 39.000 -1.582 0.000 1.079 198 F HN 0.163 nan 8.300 nan 0.000 0.536 199 S N -1.161 114.181 115.700 -0.596 0.000 2.458 199 S HA -0.055 4.425 4.470 0.016 0.000 0.223 199 S C 0.658 174.607 174.600 -1.084 0.000 1.019 199 S CA 0.655 58.297 58.200 -0.928 0.000 0.937 199 S CB -0.082 62.241 63.200 -1.463 0.000 0.788 199 S HN 0.353 nan 8.310 nan 0.000 0.511 200 Y N 0.037 120.158 120.300 -0.298 0.000 2.448 200 Y HA 0.430 4.989 4.550 0.015 0.000 0.257 200 Y C 1.991 177.786 175.900 -0.174 0.000 1.089 200 Y CA -0.416 57.554 58.100 -0.217 0.000 1.245 200 Y CB -0.423 37.920 38.460 -0.196 0.000 1.282 200 Y HN 0.215 nan 8.280 nan 0.000 0.529 201 G N 0.153 108.904 108.800 -0.082 0.000 2.664 201 G HA2 -0.088 3.882 3.960 0.016 0.000 0.216 201 G HA3 -0.088 3.882 3.960 0.016 0.000 0.216 201 G C 1.640 176.460 174.900 -0.134 0.000 1.243 201 G CA 1.084 46.131 45.100 -0.088 0.000 0.859 201 G HN 0.297 nan 8.290 nan 0.000 0.574 202 T N -2.192 112.246 114.554 -0.193 0.000 3.043 202 T HA 0.328 4.687 4.350 0.016 0.000 0.263 202 T C 1.972 176.505 174.700 -0.278 0.000 1.094 202 T CA 1.186 63.125 62.100 -0.269 0.000 1.127 202 T CB -0.005 68.605 68.868 -0.431 0.000 0.905 202 T HN 1.561 nan 8.240 nan 0.000 0.490 203 G N 0.995 109.622 108.800 -0.287 0.000 2.148 203 G HA2 -0.325 3.644 3.960 0.016 0.000 0.254 203 G HA3 -0.325 3.644 3.960 0.016 0.000 0.254 203 G C 0.963 175.710 174.900 -0.255 0.000 0.981 203 G CA 0.672 45.613 45.100 -0.264 0.000 0.670 203 G HN 1.341 nan 8.290 nan 0.000 0.528 204 V N -3.540 116.171 119.914 -0.338 0.000 3.041 204 V HA 0.478 4.607 4.120 0.016 0.000 0.260 204 V C 1.195 177.442 176.094 0.256 0.000 1.105 204 V CA 0.680 62.854 62.300 -0.211 0.000 1.125 204 V CB -0.585 30.815 31.823 -0.705 0.000 0.730 204 V HN 0.210 nan 8.190 nan 0.000 0.479 205 F N 1.062 120.871 119.950 -0.235 0.000 2.483 205 F HA 0.851 5.388 4.527 0.016 0.000 0.329 205 F C 0.849 175.932 175.800 -1.194 0.000 1.064 205 F CA -1.746 56.058 58.000 -0.326 0.000 0.986 205 F CB 1.238 40.144 39.000 -0.157 0.000 1.218 205 F HN 0.116 nan 8.300 nan 0.000 0.484 206 A N 3.485 125.274 122.820 -1.717 0.000 2.531 206 A HA 0.258 4.587 4.320 0.016 0.000 0.236 206 A C -1.680 175.298 177.584 -1.009 0.000 1.062 206 A CA -0.670 50.256 52.037 -1.852 0.000 0.760 206 A CB -0.528 17.437 19.000 -1.724 0.000 0.995 206 A HN 0.527 nan 8.150 nan 0.000 0.501 207 P HA 0.113 nan 4.420 nan 0.000 0.249 207 P C 0.701 177.609 177.300 -0.655 0.000 1.229 207 P CA 1.052 63.762 63.100 -0.650 0.000 0.788 207 P CB 0.205 31.697 31.700 -0.348 0.000 1.072 208 G N 0.575 108.940 108.800 -0.725 0.000 2.255 208 G HA2 -0.203 3.766 3.960 0.016 0.000 0.239 208 G HA3 -0.203 3.766 3.960 0.016 0.000 0.239 208 G C -0.210 174.639 174.900 -0.084 0.000 1.083 208 G CA -0.629 44.260 45.100 -0.353 0.000 0.826 208 G HN 0.328 nan 8.290 nan 0.000 0.493 209 R N -0.624 119.791 120.500 -0.142 0.000 2.486 209 R HA 0.790 5.139 4.340 0.016 0.000 0.286 209 R C 0.596 176.882 176.300 -0.024 0.000 0.999 209 R CA 0.204 56.306 56.100 0.003 0.000 0.993 209 R CB 1.402 31.763 30.300 0.101 0.000 1.084 209 R HN 0.934 nan 8.270 nan 0.000 0.487 210 c N -1.439 117.159 118.600 -0.002 0.000 3.312 210 c HA 0.443 5.022 4.570 0.016 0.000 0.332 210 c C -0.128 173.948 174.090 -0.023 0.000 1.340 210 c CA -1.170 55.138 56.329 -0.034 0.000 1.265 210 c CB 1.299 43.764 42.510 -0.074 0.000 1.563 210 c HN 0.748 nan 8.230 nan 0.000 0.471 211 S N 2.768 118.445 115.700 -0.038 0.000 2.558 211 S HA 0.351 4.830 4.470 0.016 0.000 0.288 211 S C -2.315 172.264 174.600 -0.035 0.000 1.318 211 S CA 0.180 58.359 58.200 -0.035 0.000 1.056 211 S CB 0.006 63.178 63.200 -0.048 0.000 0.853 211 S HN 0.740 nan 8.310 nan 0.000 0.505 212 P HA 0.113 nan 4.420 nan 0.000 0.266 212 P C 0.997 178.274 177.300 -0.038 0.000 1.193 212 P CA 1.071 64.155 63.100 -0.027 0.000 0.770 212 P CB 0.175 31.863 31.700 -0.021 0.000 0.836 213 G N 0.624 109.400 108.800 -0.039 0.000 2.199 213 G HA2 -0.226 3.743 3.960 0.016 0.000 0.254 213 G HA3 -0.226 3.743 3.960 0.016 0.000 0.254 213 G C -0.064 174.803 174.900 -0.054 0.000 0.982 213 G CA -0.232 44.841 45.100 -0.045 0.000 0.632 213 G HN 0.434 nan 8.290 nan 0.000 0.529 214 L N 0.298 121.486 121.223 -0.059 0.000 2.358 214 L HA 0.578 4.927 4.340 0.016 0.000 0.268 214 L C -0.019 176.807 176.870 -0.072 0.000 1.032 214 L CA -0.852 53.945 54.840 -0.072 0.000 0.805 214 L CB 1.311 43.321 42.059 -0.081 0.000 1.253 214 L HN 0.110 nan 8.230 nan 0.000 0.452 215 D N 1.439 121.789 120.400 -0.084 0.000 2.468 215 D HA 0.367 5.017 4.640 0.016 0.000 0.218 215 D C -0.839 175.407 176.300 -0.091 0.000 1.155 215 D CA -0.233 53.719 54.000 -0.081 0.000 0.924 215 D CB 0.309 41.062 40.800 -0.080 0.000 1.029 215 D HN 0.601 nan 8.370 nan 0.000 0.515 216 c N 1.226 119.779 118.600 -0.078 0.000 3.311 216 c HA 0.829 5.409 4.570 0.016 0.000 0.325 216 c C 1.809 175.851 174.090 -0.080 0.000 1.352 216 c CA -0.190 56.098 56.329 -0.068 0.000 1.308 216 c CB 0.970 43.433 42.510 -0.078 0.000 1.619 216 c HN 0.443 nan 8.230 nan 0.000 0.469 217 A N 0.094 122.864 122.820 -0.082 0.000 1.948 217 A HA 0.005 4.334 4.320 0.016 0.000 0.220 217 A C 0.576 177.844 177.584 -0.527 0.000 1.177 217 A CA 1.677 53.536 52.037 -0.297 0.000 0.636 217 A CB -0.680 18.035 19.000 -0.475 0.000 0.815 217 A HN 1.033 nan 8.150 nan 0.000 0.449 218 Y N -0.669 119.575 120.300 -0.093 0.000 2.748 218 Y HA 0.309 4.869 4.550 0.016 0.000 0.359 218 Y C -2.294 173.578 175.900 -0.047 0.000 1.030 218 Y CA -2.571 55.498 58.100 -0.052 0.000 1.169 218 Y CB 0.994 39.426 38.460 -0.046 0.000 1.127 218 Y HN 0.186 nan 8.280 nan 0.000 0.644 219 P HA 0.035 nan 4.420 nan 0.000 0.228 219 P C 0.434 177.745 177.300 0.018 0.000 1.748 219 P CA 0.292 63.393 63.100 0.001 0.000 0.909 219 P CB -0.332 31.348 31.700 -0.033 0.000 1.882 220 T N -4.116 110.469 114.554 0.053 0.000 3.275 220 T HA 0.394 4.753 4.350 0.016 0.000 0.298 220 T C 0.805 175.526 174.700 0.035 0.000 0.988 220 T CA -0.250 61.877 62.100 0.045 0.000 0.936 220 T CB 0.273 69.182 68.868 0.069 0.000 1.159 220 T HN 0.106 nan 8.240 nan 0.000 0.519 221 G N 1.111 109.929 108.800 0.031 0.000 2.849 221 G HA2 0.553 4.522 3.960 0.016 0.000 0.174 221 G HA3 0.553 4.522 3.960 0.016 0.000 0.174 221 G C -0.878 174.021 174.900 -0.000 0.000 1.370 221 G CA -0.690 44.420 45.100 0.017 0.000 1.040 221 G HN 0.330 nan 8.290 nan 0.000 0.582 222 N N -0.871 117.825 118.700 -0.006 0.000 2.621 222 N HA 0.177 4.927 4.740 0.016 0.000 0.271 222 N C 0.698 176.197 175.510 -0.019 0.000 1.181 222 N CA -0.348 52.693 53.050 -0.015 0.000 0.805 222 N CB 1.657 40.136 38.487 -0.015 0.000 1.351 222 N HN 0.128 nan 8.380 nan 0.000 0.539 223 S N 1.785 117.466 115.700 -0.032 0.000 2.440 223 S HA -0.100 4.380 4.470 0.016 0.000 0.238 223 S C 1.493 176.054 174.600 -0.066 0.000 1.010 223 S CA 0.645 58.814 58.200 -0.052 0.000 0.972 223 S CB 0.154 63.312 63.200 -0.070 0.000 0.774 223 S HN 0.473 nan 8.310 nan 0.000 0.501 224 L N 0.209 121.410 121.223 -0.036 0.000 2.567 224 L HA 0.248 4.597 4.340 0.016 0.000 0.225 224 L C 1.345 178.270 176.870 0.091 0.000 1.119 224 L CA 0.712 55.556 54.840 0.007 0.000 0.871 224 L CB 0.209 42.267 42.059 -0.002 0.000 1.036 224 L HN 0.138 nan 8.230 nan 0.000 0.459 225 V N -2.765 117.179 119.914 0.050 0.000 3.159 225 V HA 0.061 4.191 4.120 0.016 0.000 0.234 225 V C 1.913 178.043 176.094 0.060 0.000 1.313 225 V CA 0.129 62.486 62.300 0.096 0.000 1.271 225 V CB 0.223 32.067 31.823 0.035 0.000 1.053 225 V HN 0.174 nan 8.190 nan 0.000 0.476 226 E N 0.992 121.183 120.200 -0.015 0.000 2.110 226 E HA -0.186 4.173 4.350 0.016 0.000 0.193 226 E C -0.666 175.888 176.600 -0.077 0.000 0.988 226 E CA 1.772 58.119 56.400 -0.088 0.000 0.804 226 E CB -0.963 28.655 29.700 -0.136 0.000 0.745 226 E HN 0.515 nan 8.360 nan 0.000 0.458 227 P HA -0.167 nan 4.420 nan 0.000 0.216 227 P C 0.761 178.158 177.300 0.161 0.000 1.150 227 P CA 1.208 64.333 63.100 0.042 0.000 0.837 227 P CB -0.067 31.595 31.700 -0.065 0.000 0.786 228 Y N -0.822 119.610 120.300 0.220 0.000 2.263 228 Y HA -0.118 4.442 4.550 0.015 0.000 0.292 228 Y C 2.471 178.485 175.900 0.190 0.000 1.130 228 Y CA 1.313 59.535 58.100 0.203 0.000 1.179 228 Y CB -1.793 36.608 38.460 -0.099 0.000 0.998 228 Y HN -0.064 nan 8.280 nan 0.000 0.532 229 T N -0.019 114.686 114.554 0.251 0.000 2.708 229 T HA -0.220 4.140 4.350 0.016 0.000 0.266 229 T C 2.285 177.158 174.700 0.288 0.000 1.037 229 T CA 1.499 63.745 62.100 0.242 0.000 1.146 229 T CB -0.705 68.219 68.868 0.092 0.000 0.865 229 T HN 0.415 nan 8.240 nan 0.000 0.435 230 A N 1.452 124.365 122.820 0.156 0.000 1.908 230 A HA 0.080 4.409 4.320 0.016 0.000 0.218 230 A C 2.643 180.411 177.584 0.306 0.000 1.181 230 A CA 1.950 54.111 52.037 0.206 0.000 0.627 230 A CB -1.421 17.613 19.000 0.057 0.000 0.818 230 A HN 0.519 nan 8.150 nan 0.000 0.445 231 G N -1.570 107.440 108.800 0.350 0.000 2.418 231 G HA2 -0.281 3.689 3.960 0.016 0.000 0.217 231 G HA3 -0.281 3.689 3.960 0.016 0.000 0.217 231 G C 1.496 176.673 174.900 0.461 0.000 1.158 231 G CA 1.420 46.780 45.100 0.434 0.000 0.771 231 G HN 0.704 nan 8.290 nan 0.000 0.545 232 H N 1.024 120.316 119.070 0.369 0.000 2.319 232 H HA -0.025 4.541 4.556 0.016 0.000 0.299 232 H C 2.585 178.104 175.328 0.318 0.000 1.092 232 H CA 1.841 58.079 56.048 0.318 0.000 1.302 232 H CB -0.029 29.809 29.762 0.125 0.000 1.373 232 H HN 0.196 nan 8.280 nan 0.000 0.497 233 N N 0.113 119.074 118.700 0.436 0.000 2.223 233 N HA -0.125 4.624 4.740 0.016 0.000 0.185 233 N C 2.068 177.782 175.510 0.341 0.000 1.016 233 N CA 1.266 54.571 53.050 0.424 0.000 0.863 233 N CB -0.108 38.692 38.487 0.521 0.000 0.983 233 N HN 0.446 nan 8.380 nan 0.000 0.429 234 I N 0.862 121.534 120.570 0.170 0.000 2.252 234 I HA -0.223 3.957 4.170 0.016 0.000 0.245 234 I C 2.078 177.994 176.117 -0.334 0.000 1.102 234 I CA 0.785 61.857 61.300 -0.380 0.000 1.385 234 I CB -0.137 37.409 38.000 -0.757 0.000 1.064 234 I HN 0.056 nan 8.210 nan 0.000 0.414 235 L N 0.084 121.302 121.223 -0.009 0.000 2.056 235 L HA -0.210 4.139 4.340 0.016 0.000 0.207 235 L C 2.496 179.418 176.870 0.088 0.000 1.078 235 L CA 1.237 56.116 54.840 0.065 0.000 0.749 235 L CB -0.408 41.753 42.059 0.169 0.000 0.901 235 L HN 0.247 nan 8.230 nan 0.000 0.433 236 L N -0.626 120.658 121.223 0.101 0.000 2.017 236 L HA -0.190 4.159 4.340 0.016 0.000 0.208 236 L C 2.894 179.857 176.870 0.155 0.000 1.073 236 L CA 1.167 56.077 54.840 0.117 0.000 0.745 236 L CB -0.798 41.341 42.059 0.134 0.000 0.894 236 L HN 0.233 nan 8.230 nan 0.000 0.432 237 A N -0.203 122.725 122.820 0.179 0.000 1.883 237 A HA -0.320 4.009 4.320 0.016 0.000 0.217 237 A C 2.140 179.884 177.584 0.267 0.000 1.186 237 A CA 2.169 54.344 52.037 0.231 0.000 0.624 237 A CB -0.958 18.163 19.000 0.200 0.000 0.822 237 A HN 0.597 nan 8.150 nan 0.000 0.444 238 H N -0.167 118.997 119.070 0.157 0.000 2.321 238 H HA 0.025 4.591 4.556 0.016 0.000 0.300 238 H C 2.134 177.576 175.328 0.190 0.000 1.087 238 H CA 2.191 58.392 56.048 0.255 0.000 1.319 238 H CB -0.323 29.523 29.762 0.140 0.000 1.379 238 H HN 0.375 nan 8.280 nan 0.000 0.501 239 A N 0.501 123.382 122.820 0.102 0.000 1.883 239 A HA -0.226 4.104 4.320 0.016 0.000 0.217 239 A C 2.356 179.944 177.584 0.007 0.000 1.186 239 A CA 1.989 54.036 52.037 0.017 0.000 0.624 239 A CB -0.704 18.327 19.000 0.051 0.000 0.822 239 A HN 0.554 nan 8.150 nan 0.000 0.444 240 E N -0.147 120.105 120.200 0.086 0.000 2.110 240 E HA -0.069 4.290 4.350 0.016 0.000 0.193 240 E C 2.106 178.784 176.600 0.131 0.000 0.988 240 E CA 1.449 57.918 56.400 0.115 0.000 0.804 240 E CB -0.441 29.356 29.700 0.161 0.000 0.745 240 E HN 0.523 nan 8.360 nan 0.000 0.458 241 A N -0.317 122.602 122.820 0.164 0.000 1.929 241 A HA -0.097 4.233 4.320 0.016 0.000 0.216 241 A C 2.410 180.087 177.584 0.155 0.000 1.176 241 A CA 1.381 53.533 52.037 0.192 0.000 0.628 241 A CB -0.453 18.703 19.000 0.259 0.000 0.816 241 A HN 0.172 nan 8.150 nan 0.000 0.444 242 V N 0.463 120.371 119.914 -0.011 0.000 2.427 242 V HA -0.202 3.927 4.120 0.016 0.000 0.248 242 V C 2.323 178.435 176.094 0.029 0.000 1.051 242 V CA 2.201 64.483 62.300 -0.032 0.000 1.048 242 V CB -0.733 30.981 31.823 -0.183 0.000 0.666 242 V HN 0.612 nan 8.190 nan 0.000 0.456 243 D N 0.335 120.745 120.400 0.016 0.000 2.084 243 D HA -0.183 4.467 4.640 0.016 0.000 0.194 243 D C 2.003 178.307 176.300 0.005 0.000 0.990 243 D CA 1.501 55.504 54.000 0.004 0.000 0.826 243 D CB -0.184 40.627 40.800 0.019 0.000 0.971 243 D HN 0.309 nan 8.370 nan 0.000 0.453 244 L N -0.373 120.903 121.223 0.089 0.000 2.046 244 L HA -0.153 4.196 4.340 0.016 0.000 0.208 244 L C 2.220 179.170 176.870 0.133 0.000 1.077 244 L CA 1.672 56.609 54.840 0.162 0.000 0.747 244 L CB -1.072 41.162 42.059 0.291 0.000 0.896 244 L HN 0.133 nan 8.230 nan 0.000 0.432 245 Y N 0.712 120.972 120.300 -0.066 0.000 2.114 245 Y HA -0.262 4.296 4.550 0.014 0.000 0.284 245 Y C 2.408 178.174 175.900 -0.224 0.000 1.143 245 Y CA 2.330 60.234 58.100 -0.326 0.000 1.135 245 Y CB -0.584 37.496 38.460 -0.634 0.000 0.980 245 Y HN 0.398 nan 8.280 nan 0.000 0.499 246 N N -0.339 118.279 118.700 -0.136 0.000 2.205 246 N HA -0.194 4.555 4.740 0.016 0.000 0.186 246 N C 1.593 176.922 175.510 -0.302 0.000 1.015 246 N CA 1.366 54.297 53.050 -0.198 0.000 0.862 246 N CB -0.118 38.316 38.487 -0.089 0.000 0.986 246 N HN 0.399 nan 8.380 nan 0.000 0.429 247 K N -0.544 119.640 120.400 -0.359 0.000 2.167 247 K HA 0.003 4.332 4.320 0.016 0.000 0.203 247 K C 0.914 177.048 176.600 -0.777 0.000 1.052 247 K CA 0.816 56.764 56.287 -0.566 0.000 0.956 247 K CB 0.222 32.302 32.500 -0.700 0.000 0.735 247 K HN 0.363 nan 8.250 nan 0.000 0.451 248 H N -2.454 116.342 119.070 -0.456 0.000 3.457 248 H HA 0.133 4.700 4.556 0.020 0.000 0.255 248 H C 0.588 175.312 175.328 -1.008 0.000 1.082 248 H CA 0.379 55.983 56.048 -0.740 0.000 1.189 248 H CB 0.666 29.855 29.762 -0.956 0.000 1.511 248 H HN 0.157 nan 8.280 nan 0.000 0.527 249 Y N 0.566 120.576 120.300 -0.482 0.000 2.452 249 Y HA 0.184 4.740 4.550 0.011 0.000 0.262 249 Y C 1.073 176.495 175.900 -0.797 0.000 1.089 249 Y CA -0.498 57.227 58.100 -0.625 0.000 1.262 249 Y CB 0.688 38.669 38.460 -0.797 0.000 1.236 249 Y HN -0.200 nan 8.280 nan 0.000 0.512 250 K N 2.489 122.351 120.400 -0.897 0.000 2.489 250 K HA 0.140 4.469 4.320 0.016 0.000 0.278 250 K C -0.482 175.972 176.600 -0.243 0.000 1.000 250 K CA 0.441 56.365 56.287 -0.605 0.000 1.012 250 K CB 0.332 32.575 32.500 -0.428 0.000 0.903 250 K HN 0.151 nan 8.250 nan 0.000 0.485 251 R N 2.909 123.350 120.500 -0.098 0.000 2.807 251 R HA 0.121 4.470 4.340 0.016 0.000 0.276 251 R C 0.116 176.414 176.300 -0.004 0.000 0.979 251 R CA -0.758 55.317 56.100 -0.042 0.000 0.928 251 R CB 1.204 31.501 30.300 -0.005 0.000 1.191 251 R HN 0.843 nan 8.270 nan 0.000 0.471 252 D N 0.749 121.147 120.400 -0.005 0.000 2.239 252 D HA -0.211 4.438 4.640 0.016 0.000 0.202 252 D C 0.974 177.292 176.300 0.030 0.000 0.993 252 D CA 1.791 55.798 54.000 0.010 0.000 0.874 252 D CB 0.293 41.097 40.800 0.007 0.000 0.922 252 D HN 0.581 nan 8.370 nan 0.000 0.464 253 D N -0.934 119.487 120.400 0.034 0.000 2.349 253 D HA -0.035 4.615 4.640 0.016 0.000 0.214 253 D C 0.366 176.697 176.300 0.051 0.000 1.063 253 D CA 0.124 54.149 54.000 0.042 0.000 0.847 253 D CB -0.405 40.416 40.800 0.035 0.000 0.933 253 D HN 0.236 nan 8.370 nan 0.000 0.513 254 T N -2.017 112.584 114.554 0.078 0.000 2.945 254 T HA 0.736 5.095 4.350 0.016 0.000 0.286 254 T C -0.038 174.752 174.700 0.151 0.000 1.025 254 T CA -0.900 61.276 62.100 0.126 0.000 1.039 254 T CB 2.536 71.550 68.868 0.245 0.000 1.068 254 T HN -0.027 nan 8.240 nan 0.000 0.497 255 R N 0.380 120.958 120.500 0.129 0.000 2.774 255 R HA 0.776 5.125 4.340 0.016 0.000 0.272 255 R C -1.343 174.983 176.300 0.043 0.000 1.000 255 R CA -0.936 55.228 56.100 0.107 0.000 0.906 255 R CB 2.394 32.732 30.300 0.063 0.000 1.227 255 R HN 0.784 nan 8.270 nan 0.000 0.468 256 I N 0.172 120.764 120.570 0.036 0.000 2.827 256 I HA 0.746 4.925 4.170 0.016 0.000 0.298 256 I C -0.866 175.310 176.117 0.099 0.000 1.235 256 I CA -0.247 61.027 61.300 -0.043 0.000 1.021 256 I CB 2.309 40.114 38.000 -0.324 0.000 1.259 256 I HN 0.798 nan 8.210 nan 0.000 0.427 257 G N 5.918 114.787 108.800 0.115 0.000 2.588 257 G HA2 0.590 4.559 3.960 0.016 0.000 0.281 257 G HA3 0.590 4.559 3.960 0.016 0.000 0.281 257 G C -1.875 173.091 174.900 0.109 0.000 1.223 257 G CA -0.344 44.874 45.100 0.196 0.000 0.871 257 G HN 0.936 nan 8.290 nan 0.000 0.492 258 L N -3.263 117.898 121.223 -0.103 0.000 2.568 258 L HA 0.964 5.313 4.340 0.016 0.000 0.257 258 L C -0.636 175.878 176.870 -0.593 0.000 1.024 258 L CA -1.297 53.367 54.840 -0.294 0.000 0.854 258 L CB 1.792 43.636 42.059 -0.359 0.000 1.460 258 L HN 1.214 nan 8.230 nan 0.000 0.409 259 A N 1.164 123.644 122.820 -0.566 0.000 2.330 259 A HA 0.869 5.199 4.320 0.016 0.000 0.327 259 A C -1.286 175.936 177.584 -0.603 0.000 1.155 259 A CA -0.377 51.343 52.037 -0.528 0.000 0.803 259 A CB 0.668 19.485 19.000 -0.304 0.000 1.208 259 A HN 0.556 nan 8.150 nan 0.000 0.477 260 F N 1.899 121.814 119.950 -0.059 0.000 2.469 260 F HA 0.329 4.866 4.527 0.017 0.000 0.332 260 F C 0.508 176.318 175.800 0.016 0.000 1.103 260 F CA -0.773 57.199 58.000 -0.045 0.000 0.979 260 F CB 1.678 40.679 39.000 0.002 0.000 1.137 260 F HN 0.659 nan 8.300 nan 0.000 0.463 261 D N 1.788 122.297 120.400 0.183 0.000 2.304 261 D HA 0.389 5.038 4.640 0.016 0.000 0.250 261 D C -0.873 175.563 176.300 0.227 0.000 1.107 261 D CA -0.289 53.812 54.000 0.168 0.000 0.885 261 D CB 2.440 43.278 40.800 0.062 0.000 1.192 261 D HN 0.483 nan 8.370 nan 0.000 0.436 262 V N 1.973 122.056 119.914 0.282 0.000 2.924 262 V HA 0.369 4.498 4.120 0.016 0.000 0.300 262 V C -1.564 174.712 176.094 0.304 0.000 1.227 262 V CA -0.814 61.669 62.300 0.305 0.000 0.954 262 V CB 2.107 34.169 31.823 0.399 0.000 1.055 262 V HN 0.653 nan 8.190 nan 0.000 0.429 263 M N 5.053 124.769 119.600 0.194 0.000 2.268 263 M HA 0.570 5.059 4.480 0.016 0.000 0.344 263 M C 0.732 177.065 176.300 0.056 0.000 1.106 263 M CA -0.256 55.119 55.300 0.125 0.000 1.010 263 M CB 1.757 34.401 32.600 0.075 0.000 1.649 263 M HN 0.877 nan 8.290 nan 0.000 0.443 264 G N 2.827 111.785 108.800 0.264 0.000 2.554 264 G HA2 0.350 4.319 3.960 0.016 0.000 0.238 264 G HA3 0.350 4.319 3.960 0.016 0.000 0.238 264 G C -0.377 174.289 174.900 -0.390 0.000 1.259 264 G CA -0.560 44.582 45.100 0.069 0.000 0.843 264 G HN 0.573 nan 8.290 nan 0.000 0.582 265 R N 0.118 120.117 120.500 -0.835 0.000 2.534 265 R HA 0.538 4.888 4.340 0.016 0.000 0.301 265 R C -1.210 175.016 176.300 -0.123 0.000 0.961 265 R CA -0.777 54.967 56.100 -0.594 0.000 0.871 265 R CB 1.896 31.581 30.300 -1.026 0.000 1.170 265 R HN 0.283 nan 8.270 nan 0.000 0.446 266 V N 4.213 124.078 119.914 -0.081 0.000 2.638 266 V HA 0.337 4.466 4.120 0.016 0.000 0.306 266 V C -2.305 173.909 176.094 0.200 0.000 1.052 266 V CA -2.318 60.027 62.300 0.075 0.000 0.885 266 V CB 2.519 34.287 31.823 -0.092 0.000 0.999 266 V HN 0.531 nan 8.190 nan 0.000 0.424 267 P HA -0.040 nan 4.420 nan 0.000 0.260 267 P C 0.165 177.658 177.300 0.322 0.000 1.185 267 P CA 0.456 63.703 63.100 0.245 0.000 0.763 267 P CB 0.227 32.044 31.700 0.194 0.000 0.776 268 Y N 5.298 125.707 120.300 0.181 0.000 2.014 268 Y HA -0.193 4.366 4.550 0.016 0.000 0.272 268 Y C 1.465 177.337 175.900 -0.048 0.000 1.164 268 Y CA 2.553 60.700 58.100 0.078 0.000 1.114 268 Y CB -0.675 37.788 38.460 0.005 0.000 0.961 268 Y HN 0.414 nan 8.280 nan 0.000 0.489 269 G N -2.496 106.323 108.800 0.032 0.000 3.075 269 G HA2 0.334 4.303 3.960 0.016 0.000 0.253 269 G HA3 0.334 4.303 3.960 0.016 0.000 0.253 269 G C 0.389 175.293 174.900 0.008 0.000 1.353 269 G CA 0.037 45.092 45.100 -0.074 0.000 1.051 269 G HN 0.248 nan 8.290 nan 0.000 0.553 270 T N -2.452 112.102 114.554 -0.001 0.000 3.100 270 T HA 0.154 4.513 4.350 0.016 0.000 0.253 270 T C 1.443 176.172 174.700 0.047 0.000 1.118 270 T CA 0.768 62.887 62.100 0.031 0.000 1.058 270 T CB -0.095 68.786 68.868 0.021 0.000 0.953 270 T HN 0.558 nan 8.240 nan 0.000 0.515 271 S N 1.216 116.924 115.700 0.014 0.000 2.568 271 S HA 0.174 4.654 4.470 0.016 0.000 0.282 271 S C 0.988 175.577 174.600 -0.018 0.000 1.338 271 S CA -0.664 57.510 58.200 -0.043 0.000 1.045 271 S CB -0.094 63.021 63.200 -0.141 0.000 0.873 271 S HN 0.489 nan 8.310 nan 0.000 0.516 272 F N 3.595 123.571 119.950 0.044 0.000 2.451 272 F HA 0.089 4.625 4.527 0.016 0.000 0.299 272 F C 1.356 177.187 175.800 0.052 0.000 1.101 272 F CA 0.543 58.571 58.000 0.047 0.000 1.436 272 F CB -0.504 38.517 39.000 0.034 0.000 1.074 272 F HN 0.467 nan 8.300 nan 0.000 0.553 273 L N 0.728 121.581 121.223 -0.616 0.000 2.017 273 L HA -0.181 4.168 4.340 0.016 0.000 0.208 273 L C 2.131 178.955 176.870 -0.078 0.000 1.073 273 L CA 1.456 56.069 54.840 -0.378 0.000 0.745 273 L CB -0.822 40.969 42.059 -0.447 0.000 0.894 273 L HN 0.079 nan 8.230 nan 0.000 0.432 274 D N -0.109 120.269 120.400 -0.037 0.000 2.219 274 D HA -0.178 4.471 4.640 0.016 0.000 0.205 274 D C 2.077 178.444 176.300 0.111 0.000 0.970 274 D CA 0.935 54.970 54.000 0.059 0.000 0.851 274 D CB -0.029 40.836 40.800 0.108 0.000 0.943 274 D HN 0.097 nan 8.370 nan 0.000 0.488 275 K N 1.097 121.574 120.400 0.129 0.000 2.097 275 K HA -0.099 4.230 4.320 0.016 0.000 0.205 275 K C 1.926 178.632 176.600 0.176 0.000 1.050 275 K CA 1.185 57.574 56.287 0.171 0.000 0.938 275 K CB -0.107 32.505 32.500 0.187 0.000 0.718 275 K HN 0.106 nan 8.250 nan 0.000 0.442 276 Q N -0.669 119.230 119.800 0.164 0.000 2.083 276 Q HA -0.001 4.348 4.340 0.016 0.000 0.198 276 Q C 2.093 178.173 176.000 0.133 0.000 0.969 276 Q CA 1.335 57.231 55.803 0.156 0.000 0.838 276 Q CB -0.185 28.650 28.738 0.161 0.000 0.900 276 Q HN 0.427 nan 8.270 nan 0.000 0.436 277 A N 1.394 124.276 122.820 0.102 0.000 1.902 277 A HA -0.253 4.077 4.320 0.016 0.000 0.217 277 A C 1.994 179.638 177.584 0.100 0.000 1.181 277 A CA 1.572 53.659 52.037 0.084 0.000 0.623 277 A CB -0.533 18.496 19.000 0.048 0.000 0.818 277 A HN 0.406 nan 8.150 nan 0.000 0.443 278 E N -0.305 119.972 120.200 0.128 0.000 2.077 278 E HA -0.225 4.134 4.350 0.016 0.000 0.193 278 E C 1.748 178.496 176.600 0.246 0.000 0.989 278 E CA 1.303 57.785 56.400 0.136 0.000 0.800 278 E CB -0.164 29.659 29.700 0.205 0.000 0.746 278 E HN 0.556 nan 8.360 nan 0.000 0.452 279 E N 0.530 120.904 120.200 0.290 0.000 2.106 279 E HA -0.144 4.216 4.350 0.016 0.000 0.192 279 E C 2.207 178.974 176.600 0.279 0.000 0.984 279 E CA 0.718 57.322 56.400 0.340 0.000 0.806 279 E CB -0.141 29.697 29.700 0.231 0.000 0.750 279 E HN 0.306 nan 8.360 nan 0.000 0.458 280 R N 0.169 120.784 120.500 0.193 0.000 2.115 280 R HA 0.002 4.352 4.340 0.016 0.000 0.230 280 R C 2.490 178.876 176.300 0.144 0.000 1.111 280 R CA 1.057 57.252 56.100 0.157 0.000 0.976 280 R CB -0.106 30.269 30.300 0.126 0.000 0.870 280 R HN -0.002 nan 8.270 nan 0.000 0.445 281 S N 0.110 115.874 115.700 0.107 0.000 2.368 281 S HA -0.130 4.350 4.470 0.016 0.000 0.224 281 S C 1.467 176.114 174.600 0.079 0.000 1.029 281 S CA 0.985 59.206 58.200 0.034 0.000 0.988 281 S CB -0.245 62.911 63.200 -0.074 0.000 0.838 281 S HN 0.418 nan 8.310 nan 0.000 0.462 282 W N 2.170 123.548 121.300 0.130 0.000 2.358 282 W HA -0.113 4.556 4.660 0.015 0.000 0.303 282 W C 2.130 178.736 176.519 0.144 0.000 1.208 282 W CA 0.722 58.154 57.345 0.145 0.000 1.274 282 W CB -0.444 29.108 29.460 0.155 0.000 1.138 282 W HN 0.215 nan 8.180 nan 0.000 0.515 283 D N 0.066 120.689 120.400 0.371 0.000 2.104 283 D HA -0.215 4.435 4.640 0.016 0.000 0.194 283 D C 2.010 178.438 176.300 0.213 0.000 0.994 283 D CA 1.486 55.646 54.000 0.266 0.000 0.830 283 D CB -0.655 40.271 40.800 0.210 0.000 0.959 283 D HN 0.140 nan 8.370 nan 0.000 0.452 284 I N 0.065 120.733 120.570 0.165 0.000 2.546 284 I HA -0.161 4.018 4.170 0.016 0.000 0.255 284 I C 1.884 178.171 176.117 0.283 0.000 1.163 284 I CA 0.739 62.112 61.300 0.122 0.000 1.457 284 I CB 0.109 38.129 38.000 0.032 0.000 1.092 284 I HN -0.002 nan 8.210 nan 0.000 0.434 285 N N -0.056 118.801 118.700 0.261 0.000 2.240 285 N HA -0.131 4.618 4.740 0.016 0.000 0.187 285 N C 1.863 177.558 175.510 0.308 0.000 1.042 285 N CA 0.703 53.921 53.050 0.279 0.000 0.861 285 N CB 0.131 38.720 38.487 0.169 0.000 1.026 285 N HN 0.186 nan 8.380 nan 0.000 0.441 286 L N 0.730 122.119 121.223 0.277 0.000 2.130 286 L HA 0.340 4.690 4.340 0.016 0.000 0.200 286 L C 2.226 179.099 176.870 0.005 0.000 1.075 286 L CA 1.622 56.550 54.840 0.148 0.000 0.768 286 L CB -1.013 41.182 42.059 0.227 0.000 0.933 286 L HN 0.218 nan 8.230 nan 0.000 0.451 287 G N -0.731 108.139 108.800 0.117 0.000 2.469 287 G HA2 -0.357 3.613 3.960 0.016 0.000 0.220 287 G HA3 -0.357 3.613 3.960 0.016 0.000 0.220 287 G C 1.360 176.346 174.900 0.144 0.000 1.136 287 G CA 0.807 45.957 45.100 0.082 0.000 0.759 287 G HN 0.580 nan 8.290 nan 0.000 0.562 288 W N 1.152 122.445 121.300 -0.012 0.000 2.290 288 W HA -0.152 4.518 4.660 0.017 0.000 0.318 288 W C 1.815 178.168 176.519 -0.276 0.000 1.248 288 W CA 1.552 58.831 57.345 -0.111 0.000 1.263 288 W CB -0.801 28.556 29.460 -0.171 0.000 1.147 288 W HN 0.249 nan 8.180 nan 0.000 0.494 289 F N -1.628 118.409 119.950 0.144 0.000 2.694 289 F HA 0.063 4.599 4.527 0.016 0.000 0.292 289 F C 1.921 177.607 175.800 -0.190 0.000 1.121 289 F CA 0.450 58.450 58.000 -0.001 0.000 1.352 289 F CB -1.113 37.900 39.000 0.020 0.000 1.107 289 F HN -0.205 nan 8.300 nan 0.000 0.597 290 L N 0.528 121.480 121.223 -0.451 0.000 2.068 290 L HA -0.037 4.313 4.340 0.016 0.000 0.204 290 L C 2.189 178.846 176.870 -0.355 0.000 1.076 290 L CA 1.939 56.348 54.840 -0.718 0.000 0.753 290 L CB -0.776 40.635 42.059 -1.080 0.000 0.910 290 L HN 0.121 nan 8.230 nan 0.000 0.439 291 E N -0.571 119.495 120.200 -0.223 0.000 2.085 291 E HA -0.190 4.170 4.350 0.016 0.000 0.194 291 E C -0.581 176.013 176.600 -0.011 0.000 0.994 291 E CA 1.439 57.822 56.400 -0.027 0.000 0.801 291 E CB -0.690 29.084 29.700 0.124 0.000 0.743 291 E HN 0.403 nan 8.360 nan 0.000 0.453 292 P HA -0.176 nan 4.420 nan 0.000 0.215 292 P C 1.507 178.744 177.300 -0.106 0.000 1.153 292 P CA 1.749 64.746 63.100 -0.171 0.000 0.853 292 P CB -0.083 31.474 31.700 -0.238 0.000 0.788 293 V N -4.041 115.870 119.914 -0.005 0.000 3.217 293 V HA -0.063 4.067 4.120 0.016 0.000 0.264 293 V C 1.775 178.039 176.094 0.283 0.000 1.135 293 V CA 1.321 63.705 62.300 0.140 0.000 1.142 293 V CB -1.162 30.766 31.823 0.175 0.000 0.754 293 V HN -0.075 nan 8.190 nan 0.000 0.484 294 V N 1.825 121.847 119.914 0.180 0.000 2.403 294 V HA 0.046 4.175 4.120 0.016 0.000 0.239 294 V C 2.702 178.905 176.094 0.181 0.000 1.041 294 V CA 2.040 64.506 62.300 0.276 0.000 1.051 294 V CB -0.362 31.591 31.823 0.217 0.000 0.704 294 V HN 0.708 nan 8.190 nan 0.000 0.472 295 R N 0.284 120.854 120.500 0.117 0.000 2.365 295 R HA 0.396 4.745 4.340 0.016 0.000 0.223 295 R C 1.353 177.665 176.300 0.019 0.000 0.899 295 R CA 0.927 57.075 56.100 0.081 0.000 1.059 295 R CB 0.671 31.032 30.300 0.101 0.000 1.086 295 R HN 0.468 nan 8.270 nan 0.000 0.522 296 G N 0.544 109.318 108.800 -0.043 0.000 2.159 296 G HA2 -0.225 3.744 3.960 0.016 0.000 0.227 296 G HA3 -0.225 3.744 3.960 0.016 0.000 0.227 296 G C -0.616 174.144 174.900 -0.232 0.000 0.986 296 G CA 0.195 45.200 45.100 -0.158 0.000 0.651 296 G HN 0.519 nan 8.290 nan 0.000 0.523 297 D N -1.752 118.567 120.400 -0.135 0.000 2.653 297 D HA 0.504 5.154 4.640 0.016 0.000 0.258 297 D C -0.119 176.172 176.300 -0.015 0.000 1.252 297 D CA -0.659 53.311 54.000 -0.050 0.000 0.777 297 D CB 0.496 41.354 40.800 0.097 0.000 1.339 297 D HN -0.037 nan 8.370 nan 0.000 0.422 298 Y N 0.388 120.815 120.300 0.211 0.000 2.459 298 Y HA 0.263 4.822 4.550 0.016 0.000 0.349 298 Y C -1.440 174.502 175.900 0.069 0.000 1.266 298 Y CA -0.992 57.171 58.100 0.103 0.000 1.483 298 Y CB -0.424 38.028 38.460 -0.014 0.000 1.362 298 Y HN 0.125 nan 8.280 nan 0.000 0.628 299 P HA -0.050 nan 4.420 nan 0.000 0.268 299 P C 0.430 177.834 177.300 0.172 0.000 1.205 299 P CA 0.180 63.405 63.100 0.209 0.000 0.771 299 P CB 0.335 32.148 31.700 0.189 0.000 0.858 300 F N 3.039 123.034 119.950 0.075 0.000 2.126 300 F HA -0.286 4.250 4.527 0.016 0.000 0.299 300 F C 2.268 178.076 175.800 0.014 0.000 1.096 300 F CA 2.445 60.472 58.000 0.045 0.000 1.255 300 F CB -0.463 38.563 39.000 0.044 0.000 0.997 300 F HN 0.331 nan 8.300 nan 0.000 0.479 301 S N 0.582 116.443 115.700 0.268 0.000 2.370 301 S HA -0.319 4.161 4.470 0.016 0.000 0.226 301 S C 2.047 176.620 174.600 -0.045 0.000 1.033 301 S CA 1.726 60.015 58.200 0.149 0.000 1.011 301 S CB -0.876 62.420 63.200 0.161 0.000 0.852 301 S HN 0.552 nan 8.310 nan 0.000 0.457 302 M N 0.853 120.399 119.600 -0.091 0.000 2.117 302 M HA -0.014 4.476 4.480 0.016 0.000 0.262 302 M C 2.831 178.916 176.300 -0.358 0.000 1.065 302 M CA 1.360 56.514 55.300 -0.242 0.000 1.114 302 M CB -0.394 32.020 32.600 -0.311 0.000 1.361 302 M HN 0.290 nan 8.290 nan 0.000 0.408 303 R N 0.179 120.467 120.500 -0.353 0.000 2.081 303 R HA -0.114 4.235 4.340 0.016 0.000 0.235 303 R C 2.432 178.494 176.300 -0.398 0.000 1.131 303 R CA 1.976 57.822 56.100 -0.423 0.000 0.960 303 R CB -0.635 29.425 30.300 -0.401 0.000 0.856 303 R HN 0.486 nan 8.270 nan 0.000 0.436 304 S N -0.012 115.426 115.700 -0.436 0.000 2.453 304 S HA -0.022 4.457 4.470 0.016 0.000 0.231 304 S C 1.955 176.442 174.600 -0.190 0.000 1.005 304 S CA 0.635 58.641 58.200 -0.323 0.000 0.949 304 S CB -0.082 62.952 63.200 -0.277 0.000 0.774 304 S HN 0.193 nan 8.310 nan 0.000 0.510 305 L N 0.388 121.502 121.223 -0.182 0.000 2.347 305 L HA 0.401 4.751 4.340 0.016 0.000 0.196 305 L C 3.035 179.826 176.870 -0.133 0.000 1.072 305 L CA 0.761 55.538 54.840 -0.105 0.000 0.817 305 L CB -0.657 41.389 42.059 -0.021 0.000 1.029 305 L HN 0.363 nan 8.230 nan 0.000 0.478 306 A N -0.649 122.006 122.820 -0.276 0.000 1.969 306 A HA -0.061 4.268 4.320 0.016 0.000 0.218 306 A C 1.214 178.598 177.584 -0.333 0.000 1.169 306 A CA 0.591 52.392 52.037 -0.392 0.000 0.635 306 A CB -0.086 18.397 19.000 -0.862 0.000 0.810 306 A HN 0.397 nan 8.150 nan 0.000 0.445 307 R N -1.188 119.123 120.500 -0.315 0.000 4.029 307 R HA -0.199 4.151 4.340 0.016 0.000 0.323 307 R C 1.254 177.425 176.300 -0.214 0.000 0.241 307 R CA 1.664 57.636 56.100 -0.213 0.000 1.076 307 R CB -1.732 28.495 30.300 -0.121 0.000 1.036 307 R HN 0.698 nan 8.270 nan 0.000 0.544 308 E N 3.034 123.173 120.200 -0.102 0.000 2.268 308 E HA -0.107 4.252 4.350 0.016 0.000 0.195 308 E C 1.577 178.094 176.600 -0.139 0.000 0.995 308 E CA 1.362 57.738 56.400 -0.040 0.000 0.836 308 E CB -0.275 29.422 29.700 -0.006 0.000 0.763 308 E HN 0.510 nan 8.360 nan 0.000 0.491 309 R N 0.222 120.594 120.500 -0.213 0.000 2.328 309 R HA 0.064 4.413 4.340 0.016 0.000 0.207 309 R C 0.312 176.359 176.300 -0.422 0.000 1.056 309 R CA 0.211 56.173 56.100 -0.230 0.000 1.016 309 R CB -0.164 30.029 30.300 -0.178 0.000 0.872 309 R HN 0.077 nan 8.270 nan 0.000 0.471 310 L N 1.501 122.364 121.223 -0.600 0.000 2.318 310 L HA 0.418 4.768 4.340 0.016 0.000 0.277 310 L C -2.590 173.880 176.870 -0.666 0.000 1.008 310 L CA -2.696 51.667 54.840 -0.794 0.000 0.846 310 L CB 1.373 42.781 42.059 -1.084 0.000 1.220 310 L HN -0.244 nan 8.230 nan 0.000 0.423 311 P HA 0.056 nan 4.420 nan 0.000 0.267 311 P C -1.206 175.690 177.300 -0.673 0.000 1.201 311 P CA 0.442 63.143 63.100 -0.665 0.000 0.775 311 P CB 0.261 31.195 31.700 -1.277 0.000 0.854 312 F N 0.716 120.447 119.950 -0.365 0.000 2.422 312 F HA 0.437 4.973 4.527 0.015 0.000 0.333 312 F C 0.541 176.264 175.800 -0.128 0.000 1.095 312 F CA -0.226 57.669 58.000 -0.176 0.000 1.038 312 F CB 0.433 39.390 39.000 -0.071 0.000 1.156 312 F HN 0.166 nan 8.300 nan 0.000 0.483 313 F N 1.720 121.850 119.950 0.301 0.000 2.371 313 F HA 0.364 4.901 4.527 0.015 0.000 0.329 313 F C 0.674 176.564 175.800 0.150 0.000 1.107 313 F CA -0.711 57.409 58.000 0.200 0.000 1.137 313 F CB 0.735 39.770 39.000 0.057 0.000 1.214 313 F HN 0.279 nan 8.300 nan 0.000 0.536 314 K N 1.240 121.829 120.400 0.314 0.000 2.168 314 K HA 0.039 4.368 4.320 0.016 0.000 0.258 314 K C 0.393 177.091 176.600 0.164 0.000 1.010 314 K CA -0.583 55.818 56.287 0.191 0.000 0.929 314 K CB 0.574 33.161 32.500 0.144 0.000 0.998 314 K HN 0.568 nan 8.250 nan 0.000 0.479 315 D N 1.996 122.464 120.400 0.113 0.000 2.158 315 D HA -0.200 4.450 4.640 0.016 0.000 0.197 315 D C 1.559 177.896 176.300 0.061 0.000 0.995 315 D CA 1.613 55.663 54.000 0.084 0.000 0.846 315 D CB 0.189 41.027 40.800 0.062 0.000 0.941 315 D HN 0.651 nan 8.370 nan 0.000 0.456 316 E N 0.599 120.835 120.200 0.061 0.000 2.358 316 E HA -0.128 4.232 4.350 0.016 0.000 0.195 316 E C 1.677 178.299 176.600 0.035 0.000 1.010 316 E CA 0.470 56.895 56.400 0.043 0.000 0.856 316 E CB -0.265 29.462 29.700 0.045 0.000 0.795 316 E HN 0.342 nan 8.360 nan 0.000 0.504 317 Q N 1.060 120.894 119.800 0.056 0.000 2.187 317 Q HA -0.019 4.330 4.340 0.016 0.000 0.199 317 Q C 1.928 177.868 176.000 -0.101 0.000 0.957 317 Q CA 0.921 56.737 55.803 0.022 0.000 0.857 317 Q CB 0.026 28.845 28.738 0.134 0.000 0.929 317 Q HN 0.243 nan 8.270 nan 0.000 0.453 318 K N 0.661 121.015 120.400 -0.077 0.000 2.057 318 K HA -0.135 4.194 4.320 0.016 0.000 0.207 318 K C 1.972 178.520 176.600 -0.085 0.000 1.049 318 K CA 0.953 57.158 56.287 -0.136 0.000 0.931 318 K CB 0.071 32.550 32.500 -0.035 0.000 0.714 318 K HN 0.130 nan 8.250 nan 0.000 0.440 319 E N 1.311 121.490 120.200 -0.035 0.000 2.058 319 E HA -0.189 4.170 4.350 0.016 0.000 0.194 319 E C 1.869 178.452 176.600 -0.028 0.000 0.997 319 E CA 1.374 57.761 56.400 -0.022 0.000 0.801 319 E CB -0.067 29.629 29.700 -0.007 0.000 0.746 319 E HN 0.311 nan 8.360 nan 0.000 0.450 320 K N 0.424 120.805 120.400 -0.031 0.000 2.057 320 K HA -0.043 4.286 4.320 0.016 0.000 0.206 320 K C 2.432 179.020 176.600 -0.021 0.000 1.050 320 K CA 0.685 56.959 56.287 -0.022 0.000 0.935 320 K CB -0.150 32.343 32.500 -0.011 0.000 0.715 320 K HN 0.068 nan 8.250 nan 0.000 0.439 321 L N 1.080 122.260 121.223 -0.071 0.000 2.056 321 L HA -0.067 4.282 4.340 0.016 0.000 0.207 321 L C 0.989 177.866 176.870 0.010 0.000 1.078 321 L CA 0.076 54.877 54.840 -0.064 0.000 0.749 321 L CB -0.357 41.523 42.059 -0.297 0.000 0.901 321 L HN 0.088 nan 8.230 nan 0.000 0.433 322 A N 0.355 123.162 122.820 -0.022 0.000 2.505 322 A HA 0.352 4.682 4.320 0.016 0.000 0.271 322 A C 1.286 178.883 177.584 0.022 0.000 1.112 322 A CA 0.603 52.653 52.037 0.021 0.000 0.781 322 A CB -0.693 18.308 19.000 0.002 0.000 1.059 322 A HN 0.634 nan 8.150 nan 0.000 0.508 323 G N 2.137 110.968 108.800 0.053 0.000 2.147 323 G HA2 -0.214 3.756 3.960 0.016 0.000 0.244 323 G HA3 -0.214 3.756 3.960 0.016 0.000 0.244 323 G C 0.558 175.325 174.900 -0.222 0.000 1.005 323 G CA 0.655 45.648 45.100 -0.178 0.000 0.713 323 G HN 2.111 nan 8.290 nan 0.000 0.515 324 S N -0.107 115.644 115.700 0.085 0.000 3.864 324 S HA 0.576 5.056 4.470 0.016 0.000 0.202 324 S C 0.032 174.855 174.600 0.372 0.000 1.402 324 S CA 0.357 58.666 58.200 0.181 0.000 1.072 324 S CB -0.791 62.571 63.200 0.269 0.000 1.383 324 S HN 1.894 nan 8.310 nan 0.000 0.458 325 Y N -2.571 117.827 120.300 0.162 0.000 2.687 325 Y HA 0.492 5.051 4.550 0.015 0.000 0.338 325 Y C -0.508 175.467 175.900 0.124 0.000 1.189 325 Y CA -1.402 56.794 58.100 0.161 0.000 1.097 325 Y CB 0.014 38.584 38.460 0.185 0.000 1.342 325 Y HN 0.039 nan 8.280 nan 0.000 0.461 326 N N 1.381 120.234 118.700 0.255 0.000 2.210 326 N HA 0.332 5.081 4.740 0.016 0.000 0.203 326 N C -0.710 174.983 175.510 0.304 0.000 1.175 326 N CA 0.376 53.535 53.050 0.182 0.000 0.894 326 N CB 0.883 39.452 38.487 0.136 0.000 1.041 326 N HN 0.693 nan 8.380 nan 0.000 0.506 327 M N -1.099 118.737 119.600 0.394 0.000 2.732 327 M HA 0.483 4.972 4.480 0.016 0.000 0.272 327 M C -2.309 174.151 176.300 0.267 0.000 1.203 327 M CA -0.947 54.563 55.300 0.350 0.000 0.841 327 M CB 1.878 34.690 32.600 0.353 0.000 1.685 327 M HN -0.319 nan 8.290 nan 0.000 0.492 328 L N 1.241 122.585 121.223 0.201 0.000 2.408 328 L HA 0.901 5.250 4.340 0.016 0.000 0.268 328 L C -0.074 176.869 176.870 0.122 0.000 0.986 328 L CA 0.030 54.920 54.840 0.083 0.000 0.820 328 L CB 2.228 44.321 42.059 0.058 0.000 1.303 328 L HN 0.959 nan 8.230 nan 0.000 0.411 329 G N 2.712 111.506 108.800 -0.010 0.000 2.367 329 G HA2 0.604 4.574 3.960 0.016 0.000 0.314 329 G HA3 0.604 4.574 3.960 0.016 0.000 0.314 329 G C -1.518 173.416 174.900 0.057 0.000 1.130 329 G CA -0.272 44.839 45.100 0.019 0.000 0.864 329 G HN 0.324 nan 8.290 nan 0.000 0.486 330 L N 2.047 123.347 121.223 0.128 0.000 2.372 330 L HA 0.398 4.747 4.340 0.016 0.000 0.274 330 L C -0.809 176.160 176.870 0.164 0.000 0.988 330 L CA -1.173 53.787 54.840 0.200 0.000 0.833 330 L CB 1.752 43.954 42.059 0.238 0.000 1.236 330 L HN 0.405 nan 8.230 nan 0.000 0.410 331 N N 3.985 122.782 118.700 0.162 0.000 2.589 331 N HA 0.187 4.936 4.740 0.016 0.000 0.232 331 N C -1.228 174.417 175.510 0.225 0.000 1.015 331 N CA -0.210 52.905 53.050 0.108 0.000 0.931 331 N CB 0.996 39.531 38.487 0.080 0.000 1.150 331 N HN 0.433 nan 8.380 nan 0.000 0.512 332 Y N 1.782 122.098 120.300 0.027 0.000 2.360 332 Y HA 0.313 4.873 4.550 0.015 0.000 0.337 332 Y C -0.323 175.578 175.900 0.002 0.000 1.039 332 Y CA -0.338 57.854 58.100 0.154 0.000 1.109 332 Y CB 0.875 39.467 38.460 0.219 0.000 1.201 332 Y HN 0.407 nan 8.280 nan 0.000 0.458 333 Y N 1.447 121.522 120.300 -0.376 0.000 2.731 333 Y HA 0.259 4.818 4.550 0.015 0.000 0.269 333 Y C 0.799 176.568 175.900 -0.218 0.000 1.156 333 Y CA 0.444 58.478 58.100 -0.111 0.000 1.191 333 Y CB 0.960 39.439 38.460 0.032 0.000 1.382 333 Y HN 0.588 nan 8.280 nan 0.000 0.477 334 T N -1.351 113.046 114.554 -0.262 0.000 2.665 334 T HA 0.691 5.051 4.350 0.016 0.000 0.303 334 T C -1.198 173.511 174.700 0.015 0.000 1.334 334 T CA -0.401 61.712 62.100 0.020 0.000 1.011 334 T CB 1.277 70.282 68.868 0.229 0.000 1.573 334 T HN -0.049 nan 8.240 nan 0.000 0.492 335 S N 0.001 115.802 115.700 0.169 0.000 2.697 335 S HA 0.908 5.387 4.470 0.016 0.000 0.289 335 S C -1.358 173.171 174.600 -0.117 0.000 1.149 335 S CA -0.950 57.293 58.200 0.070 0.000 0.850 335 S CB 1.641 64.930 63.200 0.147 0.000 1.151 335 S HN 0.638 nan 8.310 nan 0.000 0.491 336 R N -0.062 120.299 120.500 -0.231 0.000 2.739 336 R HA 0.471 4.820 4.340 0.016 0.000 0.271 336 R C -1.814 174.289 176.300 -0.327 0.000 1.010 336 R CA -0.609 55.344 56.100 -0.245 0.000 0.897 336 R CB 0.814 31.062 30.300 -0.086 0.000 1.236 336 R HN 0.580 nan 8.270 nan 0.000 0.466 337 F N 0.441 120.367 119.950 -0.040 0.000 2.411 337 F HA 0.287 4.824 4.527 0.016 0.000 0.350 337 F C 0.715 176.547 175.800 0.053 0.000 1.114 337 F CA -0.060 57.964 58.000 0.039 0.000 1.135 337 F CB 1.520 40.620 39.000 0.165 0.000 1.120 337 F HN 0.125 nan 8.300 nan 0.000 0.495 338 S N 3.795 119.618 115.700 0.205 0.000 2.422 338 S HA 0.277 4.757 4.470 0.016 0.000 0.298 338 S C -0.318 174.358 174.600 0.128 0.000 1.118 338 S CA -0.843 57.417 58.200 0.100 0.000 1.083 338 S CB 0.808 64.029 63.200 0.034 0.000 0.971 338 S HN 0.480 nan 8.310 nan 0.000 0.478 339 K N 3.009 123.412 120.400 0.006 0.000 2.235 339 K HA 0.255 4.585 4.320 0.016 0.000 0.266 339 K C -0.144 176.399 176.600 -0.094 0.000 0.980 339 K CA -0.669 55.563 56.287 -0.091 0.000 0.849 339 K CB 0.636 32.871 32.500 -0.441 0.000 1.098 339 K HN 0.574 nan 8.250 nan 0.000 0.445 340 N N 3.508 122.172 118.700 -0.061 0.000 2.407 340 N HA 0.024 4.773 4.740 0.016 0.000 0.250 340 N C -1.029 174.413 175.510 -0.114 0.000 1.236 340 N CA 0.453 53.462 53.050 -0.068 0.000 0.879 340 N CB 0.351 38.796 38.487 -0.071 0.000 1.088 340 N HN 0.455 nan 8.380 nan 0.000 0.450 341 I N 1.953 122.459 120.570 -0.107 0.000 2.500 341 I HA 0.190 4.369 4.170 0.016 0.000 0.286 341 I C -0.776 175.309 176.117 -0.054 0.000 1.063 341 I CA -0.920 60.269 61.300 -0.186 0.000 1.062 341 I CB 1.653 39.391 38.000 -0.437 0.000 1.223 341 I HN 0.469 nan 8.210 nan 0.000 0.435 342 D N 6.479 126.844 120.400 -0.059 0.000 2.341 342 D HA 0.334 4.984 4.640 0.016 0.000 0.245 342 D C 0.237 176.570 176.300 0.056 0.000 1.106 342 D CA 0.021 54.011 54.000 -0.015 0.000 0.905 342 D CB 1.833 42.618 40.800 -0.025 0.000 1.202 342 D HN 0.309 nan 8.370 nan 0.000 0.426 343 I N 1.447 121.988 120.570 -0.048 0.000 2.533 343 I HA 0.047 4.226 4.170 0.016 0.000 0.284 343 I C 0.866 177.019 176.117 0.061 0.000 1.109 343 I CA 0.617 61.886 61.300 -0.051 0.000 1.412 343 I CB 0.523 38.358 38.000 -0.276 0.000 1.396 343 I HN 0.164 nan 8.210 nan 0.000 0.543 344 S N 6.895 122.692 115.700 0.161 0.000 2.587 344 S HA 0.434 4.914 4.470 0.016 0.000 0.269 344 S C -2.409 172.269 174.600 0.130 0.000 1.154 344 S CA -0.970 57.298 58.200 0.113 0.000 0.824 344 S CB 1.823 65.081 63.200 0.096 0.000 1.118 344 S HN 0.297 nan 8.310 nan 0.000 0.462 345 P HA 0.133 nan 4.420 nan 0.000 0.234 345 P C 0.560 177.898 177.300 0.064 0.000 1.167 345 P CA 0.572 63.709 63.100 0.062 0.000 0.763 345 P CB -0.027 31.695 31.700 0.036 0.000 0.835 346 N N -1.995 116.759 118.700 0.089 0.000 2.412 346 N HA -0.028 4.722 4.740 0.016 0.000 0.184 346 N C -0.204 175.384 175.510 0.131 0.000 1.101 346 N CA 0.369 53.470 53.050 0.084 0.000 0.881 346 N CB 0.106 38.640 38.487 0.078 0.000 0.969 346 N HN 0.256 nan 8.380 nan 0.000 0.459 347 Y N 0.535 120.852 120.300 0.027 0.000 2.376 347 Y HA 0.390 4.950 4.550 0.016 0.000 0.340 347 Y C -0.892 175.016 175.900 0.013 0.000 0.965 347 Y CA -0.797 57.309 58.100 0.010 0.000 1.078 347 Y CB 1.476 39.957 38.460 0.035 0.000 1.193 347 Y HN -0.291 nan 8.280 nan 0.000 0.452 348 S N 7.656 122.959 115.700 -0.662 0.000 2.672 348 S HA 0.456 4.935 4.470 0.016 0.000 0.291 348 S C -2.810 171.372 174.600 -0.697 0.000 1.145 348 S CA -1.214 56.716 58.200 -0.451 0.000 1.013 348 S CB 1.671 64.727 63.200 -0.240 0.000 1.017 348 S HN 0.491 nan 8.310 nan 0.000 0.487 349 P HA 0.218 nan 4.420 nan 0.000 0.269 349 P C 0.098 177.243 177.300 -0.259 0.000 1.215 349 P CA -0.284 62.596 63.100 -0.365 0.000 0.780 349 P CB 0.646 32.249 31.700 -0.162 0.000 0.898 350 V N 1.056 120.842 119.914 -0.213 0.000 3.250 350 V HA 0.149 4.279 4.120 0.016 0.000 0.240 350 V C 0.673 176.698 176.094 -0.116 0.000 1.275 350 V CA 0.558 62.765 62.300 -0.155 0.000 1.206 350 V CB -0.148 31.582 31.823 -0.156 0.000 0.976 350 V HN 0.324 nan 8.190 nan 0.000 0.467 351 L N 1.543 122.698 121.223 -0.113 0.000 2.334 351 L HA 0.441 4.791 4.340 0.016 0.000 0.272 351 L C 1.503 178.315 176.870 -0.096 0.000 1.020 351 L CA -0.515 54.266 54.840 -0.099 0.000 0.812 351 L CB 1.208 43.211 42.059 -0.092 0.000 1.264 351 L HN 0.256 nan 8.230 nan 0.000 0.439 352 N N 0.075 118.696 118.700 -0.132 0.000 2.137 352 N HA -0.227 4.522 4.740 0.016 0.000 0.190 352 N C 1.254 176.679 175.510 -0.141 0.000 1.017 352 N CA 2.140 55.067 53.050 -0.205 0.000 0.859 352 N CB -0.885 37.268 38.487 -0.556 0.000 1.002 352 N HN 0.853 nan 8.380 nan 0.000 0.428 353 T N -1.806 112.686 114.554 -0.103 0.000 2.962 353 T HA -0.060 4.299 4.350 0.016 0.000 0.270 353 T C 1.169 175.844 174.700 -0.043 0.000 1.088 353 T CA 1.084 63.152 62.100 -0.053 0.000 1.127 353 T CB -0.159 68.703 68.868 -0.011 0.000 0.883 353 T HN 0.077 nan 8.240 nan 0.000 0.493 354 D N 1.795 122.162 120.400 -0.055 0.000 2.310 354 D HA -0.062 4.587 4.640 0.016 0.000 0.212 354 D C 1.491 177.735 176.300 -0.093 0.000 0.965 354 D CA 0.642 54.608 54.000 -0.057 0.000 0.879 354 D CB -0.325 40.434 40.800 -0.068 0.000 0.921 354 D HN 0.392 nan 8.370 nan 0.000 0.510 355 D N 0.751 121.131 120.400 -0.034 0.000 2.354 355 D HA -0.107 4.542 4.640 0.016 0.000 0.216 355 D C 1.781 178.174 176.300 0.156 0.000 0.970 355 D CA 0.429 54.463 54.000 0.058 0.000 0.905 355 D CB 0.020 40.844 40.800 0.039 0.000 0.903 355 D HN 0.171 nan 8.370 nan 0.000 0.508 356 A N -0.318 122.544 122.820 0.069 0.000 2.167 356 A HA -0.093 4.237 4.320 0.016 0.000 0.214 356 A C 0.157 177.853 177.584 0.187 0.000 1.151 356 A CA -0.015 52.087 52.037 0.109 0.000 0.735 356 A CB -0.530 18.499 19.000 0.048 0.000 0.802 356 A HN 0.243 nan 8.150 nan 0.000 0.467 357 Y N -2.300 117.986 120.300 -0.024 0.000 3.078 357 Y HA -0.118 4.441 4.550 0.016 0.000 0.202 357 Y C 0.421 176.236 175.900 -0.142 0.000 1.322 357 Y CA 0.509 58.535 58.100 -0.125 0.000 1.118 357 Y CB -1.879 36.516 38.460 -0.108 0.000 1.343 357 Y HN 0.805 nan 8.280 nan 0.000 0.499 358 A N 0.104 122.877 122.820 -0.078 0.000 2.532 358 A HA 0.711 5.040 4.320 0.016 0.000 0.296 358 A C -0.158 177.377 177.584 -0.082 0.000 1.058 358 A CA -0.217 51.779 52.037 -0.068 0.000 0.729 358 A CB 0.753 19.749 19.000 -0.008 0.000 1.285 358 A HN 0.729 nan 8.150 nan 0.000 0.396 359 S N 2.051 117.689 115.700 -0.104 0.000 2.554 359 S HA 0.627 5.106 4.470 0.016 0.000 0.278 359 S C -0.604 173.961 174.600 -0.057 0.000 1.242 359 S CA -0.614 57.532 58.200 -0.089 0.000 1.051 359 S CB 1.138 64.263 63.200 -0.126 0.000 0.986 359 S HN 0.578 nan 8.310 nan 0.000 0.502 360 Q N 2.414 122.196 119.800 -0.030 0.000 2.398 360 Q HA 0.414 4.763 4.340 0.016 0.000 0.251 360 Q C -0.525 175.487 176.000 0.020 0.000 0.999 360 Q CA -0.231 55.571 55.803 -0.001 0.000 0.874 360 Q CB 1.005 29.740 28.738 -0.006 0.000 1.215 360 Q HN 0.681 nan 8.270 nan 0.000 0.470 361 E N 1.744 121.994 120.200 0.083 0.000 2.231 361 E HA 0.181 4.540 4.350 0.016 0.000 0.277 361 E C 0.645 177.336 176.600 0.153 0.000 0.999 361 E CA -0.546 55.928 56.400 0.123 0.000 0.827 361 E CB 2.291 32.111 29.700 0.201 0.000 1.101 361 E HN 0.163 nan 8.360 nan 0.000 0.393 362 V N 2.018 121.954 119.914 0.037 0.000 2.446 362 V HA -0.098 4.031 4.120 0.016 0.000 0.244 362 V C 0.493 176.614 176.094 0.045 0.000 1.039 362 V CA 1.061 63.278 62.300 -0.138 0.000 1.045 362 V CB -0.098 31.507 31.823 -0.362 0.000 0.681 362 V HN 0.489 nan 8.190 nan 0.000 0.459 363 N N 0.617 119.382 118.700 0.108 0.000 2.430 363 N HA 0.386 5.135 4.740 0.016 0.000 0.292 363 N C 0.227 175.744 175.510 0.012 0.000 1.051 363 N CA 0.272 53.381 53.050 0.098 0.000 0.917 363 N CB 1.757 40.272 38.487 0.046 0.000 1.164 363 N HN 0.273 nan 8.380 nan 0.000 0.484 364 G N 1.231 109.796 108.800 -0.392 0.000 2.588 364 G HA2 0.143 4.112 3.960 0.016 0.000 0.278 364 G HA3 0.143 4.112 3.960 0.016 0.000 0.278 364 G C -1.221 173.281 174.900 -0.663 0.000 1.307 364 G CA -0.776 43.626 45.100 -1.163 0.000 1.016 364 G HN 0.337 nan 8.290 nan 0.000 0.503 365 P HA -0.076 nan 4.420 nan 0.000 0.225 365 P C 0.704 177.869 177.300 -0.226 0.000 1.148 365 P CA 1.308 64.124 63.100 -0.472 0.000 0.779 365 P CB 0.138 31.508 31.700 -0.550 0.000 0.780 366 D N -1.308 118.948 120.400 -0.240 0.000 2.340 366 D HA 0.044 4.694 4.640 0.016 0.000 0.220 366 D C 1.463 177.720 176.300 -0.073 0.000 1.039 366 D CA 0.561 54.486 54.000 -0.126 0.000 0.866 366 D CB -0.701 40.033 40.800 -0.110 0.000 0.913 366 D HN 0.231 nan 8.370 nan 0.000 0.523 367 G N 0.643 109.399 108.800 -0.073 0.000 2.205 367 G HA2 -0.310 3.659 3.960 0.016 0.000 0.261 367 G HA3 -0.310 3.659 3.960 0.016 0.000 0.261 367 G C 0.199 175.100 174.900 0.002 0.000 0.980 367 G CA 0.324 45.412 45.100 -0.019 0.000 0.632 367 G HN 0.465 nan 8.290 nan 0.000 0.533 368 K N 1.938 122.333 120.400 -0.008 0.000 2.143 368 K HA 0.462 4.792 4.320 0.016 0.000 0.272 368 K C -2.201 174.444 176.600 0.075 0.000 1.001 368 K CA -1.709 54.603 56.287 0.042 0.000 0.915 368 K CB 1.758 34.287 32.500 0.048 0.000 1.047 368 K HN 0.124 nan 8.250 nan 0.000 0.458 369 P HA -0.004 nan 4.420 nan 0.000 0.272 369 P C 0.632 178.053 177.300 0.201 0.000 1.223 369 P CA -0.067 63.107 63.100 0.123 0.000 0.784 369 P CB 0.725 32.515 31.700 0.150 0.000 0.923 370 I N 0.026 120.709 120.570 0.187 0.000 2.502 370 I HA -0.098 4.081 4.170 0.016 0.000 0.258 370 I C 0.775 176.919 176.117 0.045 0.000 1.172 370 I CA 1.552 62.845 61.300 -0.012 0.000 1.430 370 I CB -0.377 37.241 38.000 -0.638 0.000 1.086 370 I HN 0.563 nan 8.210 nan 0.000 0.440 371 G N 0.013 108.935 108.800 0.204 0.000 2.576 371 G HA2 0.358 4.328 3.960 0.016 0.000 0.290 371 G HA3 0.358 4.328 3.960 0.016 0.000 0.290 371 G C -3.092 172.023 174.900 0.358 0.000 1.442 371 G CA -0.759 44.535 45.100 0.323 0.000 0.792 371 G HN -0.146 nan 8.290 nan 0.000 0.491 372 P HA 0.233 nan 4.420 nan 0.000 0.268 372 P C -2.588 174.803 177.300 0.151 0.000 1.204 372 P CA -0.931 62.296 63.100 0.213 0.000 0.768 372 P CB 0.760 32.553 31.700 0.153 0.000 0.842 373 P HA 0.107 nan 4.420 nan 0.000 0.268 373 P C 0.595 177.775 177.300 -0.200 0.000 1.204 373 P CA 0.118 63.035 63.100 -0.305 0.000 0.768 373 P CB 0.516 32.090 31.700 -0.210 0.000 0.842 374 M N 1.490 120.915 119.600 -0.292 0.000 2.428 374 M HA 0.166 4.656 4.480 0.016 0.000 0.239 374 M C 1.357 177.520 176.300 -0.228 0.000 1.121 374 M CA 0.591 55.768 55.300 -0.204 0.000 1.019 374 M CB -0.554 31.903 32.600 -0.239 0.000 1.485 374 M HN 0.739 nan 8.290 nan 0.000 0.484 375 G N 0.870 109.529 108.800 -0.234 0.000 3.246 375 G HA2 -0.218 3.752 3.960 0.016 0.000 0.196 375 G HA3 -0.218 3.752 3.960 0.016 0.000 0.196 375 G C 0.162 174.971 174.900 -0.151 0.000 2.019 375 G CA -0.097 44.899 45.100 -0.173 0.000 1.385 375 G HN 0.516 nan 8.290 nan 0.000 0.484 376 N N 2.990 121.574 118.700 -0.193 0.000 2.294 376 N HA 0.460 5.209 4.740 0.016 0.000 0.248 376 N C -0.933 174.569 175.510 -0.015 0.000 1.300 376 N CA -0.671 52.335 53.050 -0.074 0.000 0.925 376 N CB 0.142 38.603 38.487 -0.044 0.000 1.188 376 N HN 0.300 nan 8.380 nan 0.000 0.512 377 P HA -0.056 nan 4.420 nan 0.000 0.234 377 P C 0.293 177.832 177.300 0.398 0.000 1.167 377 P CA 1.115 64.367 63.100 0.253 0.000 0.763 377 P CB -0.116 31.759 31.700 0.291 0.000 0.835 378 W N -0.940 120.455 121.300 0.158 0.000 2.974 378 W HA 0.326 4.995 4.660 0.015 0.000 0.250 378 W C 0.186 176.869 176.519 0.274 0.000 1.074 378 W CA -0.285 57.218 57.345 0.263 0.000 1.410 378 W CB -0.435 29.160 29.460 0.226 0.000 0.846 378 W HN -0.332 nan 8.180 nan 0.000 0.680 379 I N 2.751 122.933 120.570 -0.646 0.000 2.517 379 I HA 0.095 4.274 4.170 0.016 0.000 0.285 379 I C -1.123 174.776 176.117 -0.363 0.000 1.106 379 I CA 0.052 61.002 61.300 -0.584 0.000 1.402 379 I CB 0.025 37.556 38.000 -0.782 0.000 1.399 379 I HN -0.250 nan 8.210 nan 0.000 0.535 380 Y N 5.808 126.124 120.300 0.026 0.000 2.361 380 Y HA 0.363 4.922 4.550 0.016 0.000 0.337 380 Y C 0.255 176.306 175.900 0.251 0.000 0.965 380 Y CA -0.844 57.331 58.100 0.126 0.000 1.091 380 Y CB 1.859 40.389 38.460 0.115 0.000 1.182 380 Y HN 0.500 nan 8.280 nan 0.000 0.450 381 M N 4.633 124.470 119.600 0.395 0.000 2.268 381 M HA 0.154 4.643 4.480 0.016 0.000 0.349 381 M C -1.657 174.910 176.300 0.446 0.000 1.485 381 M CA 0.352 55.925 55.300 0.456 0.000 1.094 381 M CB 0.125 32.955 32.600 0.384 0.000 1.843 381 M HN 0.782 nan 8.290 nan 0.000 0.460 382 Y N 7.283 127.745 120.300 0.270 0.000 2.583 382 Y HA 0.344 4.903 4.550 0.015 0.000 0.303 382 Y C -2.553 173.454 175.900 0.178 0.000 1.108 382 Y CA -1.635 56.580 58.100 0.192 0.000 1.252 382 Y CB 0.567 39.151 38.460 0.206 0.000 1.114 382 Y HN 0.565 nan 8.280 nan 0.000 0.594 383 P HA -0.156 nan 4.420 nan 0.000 0.219 383 P C 1.366 178.430 177.300 -0.393 0.000 1.146 383 P CA 1.443 64.242 63.100 -0.503 0.000 0.808 383 P CB 0.500 31.781 31.700 -0.698 0.000 0.779 384 E N 0.115 119.965 120.200 -0.584 0.000 2.153 384 E HA -0.130 4.229 4.350 0.016 0.000 0.194 384 E C 2.162 178.592 176.600 -0.284 0.000 0.988 384 E CA 1.718 57.804 56.400 -0.523 0.000 0.811 384 E CB -1.345 27.892 29.700 -0.772 0.000 0.746 384 E HN 0.158 nan 8.360 nan 0.000 0.466 385 G N 0.906 109.622 108.800 -0.141 0.000 2.440 385 G HA2 -0.267 3.703 3.960 0.016 0.000 0.218 385 G HA3 -0.267 3.703 3.960 0.016 0.000 0.218 385 G C 1.591 176.484 174.900 -0.013 0.000 1.154 385 G CA 0.782 46.088 45.100 0.343 0.000 0.767 385 G HN 0.366 nan 8.290 nan 0.000 0.552 386 L N 0.160 121.056 121.223 -0.544 0.000 2.083 386 L HA -0.034 4.315 4.340 0.016 0.000 0.209 386 L C 2.856 179.605 176.870 -0.202 0.000 1.083 386 L CA 1.937 56.364 54.840 -0.688 0.000 0.752 386 L CB -0.275 41.427 42.059 -0.595 0.000 0.899 386 L HN 0.306 nan 8.230 nan 0.000 0.433 387 K N -0.169 120.146 120.400 -0.141 0.000 2.026 387 K HA -0.222 4.107 4.320 0.016 0.000 0.208 387 K C 1.612 178.202 176.600 -0.017 0.000 1.048 387 K CA 1.985 58.233 56.287 -0.065 0.000 0.929 387 K CB -0.055 32.399 32.500 -0.077 0.000 0.713 387 K HN 0.348 nan 8.250 nan 0.000 0.439 388 D N 1.042 121.466 120.400 0.040 0.000 2.117 388 D HA -0.186 4.463 4.640 0.016 0.000 0.197 388 D C 1.947 178.224 176.300 -0.038 0.000 0.987 388 D CA 0.903 54.947 54.000 0.073 0.000 0.829 388 D CB -0.337 40.627 40.800 0.274 0.000 0.961 388 D HN 0.197 nan 8.370 nan 0.000 0.460 389 L N 0.813 122.070 121.223 0.057 0.000 2.012 389 L HA -0.126 4.224 4.340 0.016 0.000 0.210 389 L C 2.131 178.980 176.870 -0.034 0.000 1.073 389 L CA 1.460 56.294 54.840 -0.010 0.000 0.748 389 L CB -0.644 41.561 42.059 0.244 0.000 0.891 389 L HN -0.004 nan 8.230 nan 0.000 0.431 390 L N -1.420 119.803 121.223 -0.000 0.000 2.201 390 L HA -0.183 4.166 4.340 0.016 0.000 0.212 390 L C 2.558 179.425 176.870 -0.004 0.000 1.105 390 L CA 0.932 55.782 54.840 0.017 0.000 0.775 390 L CB -0.479 41.599 42.059 0.031 0.000 0.913 390 L HN 0.367 nan 8.230 nan 0.000 0.440 391 M N -0.619 118.960 119.600 -0.036 0.000 2.200 391 M HA -0.163 4.326 4.480 0.016 0.000 0.265 391 M C 2.335 178.589 176.300 -0.076 0.000 1.066 391 M CA 1.740 57.012 55.300 -0.047 0.000 1.127 391 M CB -0.360 32.210 32.600 -0.050 0.000 1.379 391 M HN 0.244 nan 8.290 nan 0.000 0.420 392 I N -0.022 120.464 120.570 -0.140 0.000 2.202 392 I HA -0.319 3.861 4.170 0.016 0.000 0.242 392 I C 2.441 178.549 176.117 -0.013 0.000 1.091 392 I CA 0.995 62.192 61.300 -0.171 0.000 1.368 392 I CB -0.304 37.474 38.000 -0.371 0.000 1.058 392 I HN 0.254 nan 8.210 nan 0.000 0.410 393 M N 0.416 120.045 119.600 0.049 0.000 2.149 393 M HA -0.228 4.261 4.480 0.016 0.000 0.261 393 M C 2.237 178.599 176.300 0.105 0.000 1.064 393 M CA 1.701 57.086 55.300 0.141 0.000 1.102 393 M CB -1.175 31.485 32.600 0.099 0.000 1.369 393 M HN 0.205 nan 8.290 nan 0.000 0.408 394 K N 0.040 120.468 120.400 0.046 0.000 2.044 394 K HA -0.088 4.241 4.320 0.016 0.000 0.204 394 K C 1.631 178.237 176.600 0.008 0.000 1.049 394 K CA 1.124 57.432 56.287 0.035 0.000 0.945 394 K CB 0.168 32.681 32.500 0.021 0.000 0.724 394 K HN 0.253 nan 8.250 nan 0.000 0.440 395 N N 0.503 119.185 118.700 -0.029 0.000 2.395 395 N HA -0.086 4.664 4.740 0.016 0.000 0.175 395 N C 1.420 176.867 175.510 -0.105 0.000 1.029 395 N CA 0.856 53.872 53.050 -0.056 0.000 0.897 395 N CB 0.252 38.700 38.487 -0.065 0.000 0.991 395 N HN 0.235 nan 8.380 nan 0.000 0.441 396 K N -0.320 119.977 120.400 -0.172 0.000 2.262 396 K HA 0.076 4.406 4.320 0.016 0.000 0.200 396 K C 0.155 176.491 176.600 -0.440 0.000 1.058 396 K CA 0.325 56.391 56.287 -0.370 0.000 0.974 396 K CB 0.249 32.393 32.500 -0.594 0.000 0.910 396 K HN -0.013 nan 8.250 nan 0.000 0.484 397 Y N 0.258 120.551 120.300 -0.011 0.000 2.746 397 Y HA 0.290 4.849 4.550 0.016 0.000 0.312 397 Y C 0.857 176.792 175.900 0.057 0.000 1.117 397 Y CA 0.067 58.178 58.100 0.017 0.000 1.324 397 Y CB 0.903 39.358 38.460 -0.008 0.000 1.173 397 Y HN 0.365 nan 8.280 nan 0.000 0.529 398 G N 0.839 109.723 108.800 0.140 0.000 2.179 398 G HA2 -0.409 3.560 3.960 0.016 0.000 0.260 398 G HA3 -0.409 3.560 3.960 0.016 0.000 0.260 398 G C 0.472 175.448 174.900 0.128 0.000 0.977 398 G CA 0.157 45.337 45.100 0.134 0.000 0.641 398 G HN 0.536 nan 8.290 nan 0.000 0.533 399 N N -0.327 118.446 118.700 0.122 0.000 2.688 399 N HA -0.129 4.621 4.740 0.016 0.000 0.258 399 N C -1.201 174.384 175.510 0.125 0.000 1.016 399 N CA 1.297 54.409 53.050 0.104 0.000 0.747 399 N CB -0.357 38.173 38.487 0.072 0.000 0.895 399 N HN 0.630 nan 8.380 nan 0.000 0.543 400 P HA 0.293 nan 4.420 nan 0.000 0.276 400 P C -2.693 174.700 177.300 0.155 0.000 1.261 400 P CA -1.207 62.016 63.100 0.204 0.000 0.800 400 P CB 0.231 32.111 31.700 0.300 0.000 1.066 401 P HA 0.141 nan 4.420 nan 0.000 0.267 401 P C -0.383 176.974 177.300 0.096 0.000 1.209 401 P CA 0.759 63.923 63.100 0.107 0.000 0.763 401 P CB 0.080 31.881 31.700 0.168 0.000 0.816 402 I N 4.564 125.120 120.570 -0.023 0.000 2.433 402 I HA 0.326 4.506 4.170 0.016 0.000 0.292 402 I C -0.404 175.606 176.117 -0.180 0.000 1.001 402 I CA -0.883 60.420 61.300 0.006 0.000 1.119 402 I CB 1.216 39.249 38.000 0.055 0.000 1.289 402 I HN 0.336 nan 8.210 nan 0.000 0.438 403 Y N 5.128 125.475 120.300 0.078 0.000 2.350 403 Y HA 0.406 4.966 4.550 0.017 0.000 0.338 403 Y C 0.340 176.293 175.900 0.088 0.000 0.961 403 Y CA -0.865 57.273 58.100 0.064 0.000 1.100 403 Y CB 1.952 40.469 38.460 0.095 0.000 1.179 403 Y HN 0.246 nan 8.280 nan 0.000 0.454 404 I N 4.053 124.761 120.570 0.230 0.000 2.293 404 I HA 0.006 4.186 4.170 0.016 0.000 0.299 404 I C 1.320 177.529 176.117 0.153 0.000 1.153 404 I CA 0.081 61.495 61.300 0.190 0.000 1.302 404 I CB -0.326 37.827 38.000 0.254 0.000 1.460 404 I HN 0.753 nan 8.210 nan 0.000 0.552 405 T N 1.925 116.530 114.554 0.085 0.000 3.113 405 T HA 0.121 4.480 4.350 0.016 0.000 0.263 405 T C 0.576 175.243 174.700 -0.055 0.000 1.143 405 T CA 0.442 62.499 62.100 -0.073 0.000 1.090 405 T CB 0.140 68.883 68.868 -0.208 0.000 0.922 405 T HN 0.561 nan 8.240 nan 0.000 0.521 406 E N 0.554 120.725 120.200 -0.049 0.000 2.354 406 E HA 0.451 4.810 4.350 0.016 0.000 0.283 406 E C -1.420 175.020 176.600 -0.266 0.000 0.938 406 E CA -0.757 55.602 56.400 -0.069 0.000 0.777 406 E CB 1.758 31.364 29.700 -0.156 0.000 1.222 406 E HN 0.226 nan 8.360 nan 0.000 0.423 407 N N 1.742 120.317 118.700 -0.208 0.000 2.929 407 N HA 0.443 5.192 4.740 0.016 0.000 0.245 407 N C -1.306 174.293 175.510 0.149 0.000 1.081 407 N CA -0.056 52.888 53.050 -0.177 0.000 1.048 407 N CB 1.794 40.334 38.487 0.089 0.000 1.629 407 N HN 0.684 nan 8.380 nan 0.000 0.598 408 G N 1.681 110.588 108.800 0.178 0.000 2.317 408 G HA2 0.400 4.369 3.960 0.016 0.000 0.293 408 G HA3 0.400 4.369 3.960 0.016 0.000 0.293 408 G C -1.657 173.153 174.900 -0.149 0.000 1.287 408 G CA -0.524 44.655 45.100 0.131 0.000 0.850 408 G HN 0.676 nan 8.290 nan 0.000 0.515 409 I N -2.628 117.769 120.570 -0.288 0.000 3.174 409 I HA 0.940 5.119 4.170 0.016 0.000 0.313 409 I C 0.031 175.673 176.117 -0.792 0.000 1.155 409 I CA -1.369 59.617 61.300 -0.523 0.000 0.977 409 I CB 2.407 40.026 38.000 -0.635 0.000 1.248 409 I HN 1.003 nan 8.210 nan 0.000 0.453 410 G N 1.458 109.597 108.800 -1.102 0.000 2.487 410 G HA2 0.470 4.439 3.960 0.016 0.000 0.314 410 G HA3 0.470 4.439 3.960 0.016 0.000 0.314 410 G C -1.378 173.217 174.900 -0.509 0.000 1.267 410 G CA -0.337 44.016 45.100 -1.246 0.000 0.937 410 G HN 0.616 nan 8.290 nan 0.000 0.481 411 D N 1.610 121.827 120.400 -0.305 0.000 2.312 411 D HA 0.221 4.871 4.640 0.016 0.000 0.252 411 D C 0.680 176.930 176.300 -0.083 0.000 1.150 411 D CA -0.021 53.891 54.000 -0.147 0.000 0.870 411 D CB 2.115 42.874 40.800 -0.069 0.000 1.153 411 D HN 0.081 nan 8.370 nan 0.000 0.457 412 V N 2.668 122.549 119.914 -0.055 0.000 2.637 412 V HA 0.092 4.221 4.120 0.016 0.000 0.296 412 V C 0.369 176.478 176.094 0.024 0.000 1.046 412 V CA 0.262 62.560 62.300 -0.004 0.000 1.066 412 V CB 1.104 32.930 31.823 0.006 0.000 0.968 412 V HN 0.501 nan 8.190 nan 0.000 0.483 413 D N 2.829 123.258 120.400 0.049 0.000 2.328 413 D HA 0.347 4.997 4.640 0.016 0.000 0.243 413 D C -0.141 176.203 176.300 0.074 0.000 1.324 413 D CA -0.259 53.779 54.000 0.063 0.000 0.966 413 D CB 1.320 42.166 40.800 0.077 0.000 1.324 413 D HN 0.720 nan 8.370 nan 0.000 0.549 414 T N -0.336 114.258 114.554 0.065 0.000 2.938 414 T HA 0.368 4.727 4.350 0.016 0.000 0.285 414 T C 1.189 175.925 174.700 0.060 0.000 1.028 414 T CA -0.764 61.378 62.100 0.071 0.000 1.005 414 T CB 2.094 71.003 68.868 0.068 0.000 1.157 414 T HN 0.184 nan 8.240 nan 0.000 0.550 415 K N -0.032 120.404 120.400 0.060 0.000 2.148 415 K HA -0.077 4.252 4.320 0.016 0.000 0.204 415 K C 1.646 178.270 176.600 0.040 0.000 1.050 415 K CA 1.353 57.669 56.287 0.048 0.000 0.942 415 K CB -0.092 32.438 32.500 0.050 0.000 0.724 415 K HN 0.610 nan 8.250 nan 0.000 0.446 416 E N -0.336 119.890 120.200 0.042 0.000 2.230 416 E HA -0.003 4.357 4.350 0.016 0.000 0.192 416 E C -0.130 176.490 176.600 0.033 0.000 0.987 416 E CA 0.870 57.291 56.400 0.036 0.000 0.841 416 E CB 0.654 30.377 29.700 0.038 0.000 0.783 416 E HN 0.093 nan 8.360 nan 0.000 0.481 417 T N 2.062 116.638 114.554 0.037 0.000 3.305 417 T HA 0.302 4.661 4.350 0.016 0.000 0.348 417 T C -2.768 171.954 174.700 0.036 0.000 1.394 417 T CA -1.481 60.639 62.100 0.033 0.000 1.549 417 T CB 1.254 70.141 68.868 0.032 0.000 0.962 417 T HN -0.139 nan 8.240 nan 0.000 0.609 418 P HA 0.142 nan 4.420 nan 0.000 0.268 418 P C -0.318 177.005 177.300 0.039 0.000 1.205 418 P CA -0.542 62.582 63.100 0.040 0.000 0.771 418 P CB 0.731 32.451 31.700 0.034 0.000 0.858 419 L N 5.766 127.021 121.223 0.053 0.000 2.261 419 L HA 0.322 4.671 4.340 0.016 0.000 0.289 419 L C -2.105 174.795 176.870 0.049 0.000 1.059 419 L CA -2.160 52.711 54.840 0.052 0.000 0.816 419 L CB 0.964 43.066 42.059 0.072 0.000 1.191 419 L HN 0.237 nan 8.230 nan 0.000 0.431 420 P HA -0.047 nan 4.420 nan 0.000 0.264 420 P C 0.740 178.009 177.300 -0.052 0.000 1.183 420 P CA 0.127 63.220 63.100 -0.012 0.000 0.763 420 P CB 0.636 32.322 31.700 -0.022 0.000 0.807 421 M N 2.350 121.885 119.600 -0.108 0.000 2.195 421 M HA -0.259 4.231 4.480 0.016 0.000 0.260 421 M C 1.746 177.846 176.300 -0.333 0.000 1.066 421 M CA 1.812 56.911 55.300 -0.335 0.000 1.089 421 M CB -0.171 32.179 32.600 -0.416 0.000 1.377 421 M HN 0.401 nan 8.290 nan 0.000 0.411 422 E N 0.121 120.205 120.200 -0.192 0.000 2.051 422 E HA -0.187 4.173 4.350 0.016 0.000 0.192 422 E C 1.840 178.388 176.600 -0.086 0.000 0.991 422 E CA 1.634 57.952 56.400 -0.136 0.000 0.799 422 E CB -0.098 29.551 29.700 -0.085 0.000 0.748 422 E HN 0.657 nan 8.360 nan 0.000 0.449 423 A N 0.818 123.604 122.820 -0.056 0.000 2.014 423 A HA 0.017 4.346 4.320 0.016 0.000 0.218 423 A C 2.287 179.865 177.584 -0.010 0.000 1.163 423 A CA 1.554 53.584 52.037 -0.012 0.000 0.652 423 A CB -0.338 18.662 19.000 -0.000 0.000 0.808 423 A HN 0.313 nan 8.150 nan 0.000 0.449 424 A N -0.376 122.417 122.820 -0.045 0.000 1.968 424 A HA 0.095 4.424 4.320 0.016 0.000 0.217 424 A C 2.054 179.609 177.584 -0.049 0.000 1.169 424 A CA 1.199 53.234 52.037 -0.003 0.000 0.638 424 A CB -0.405 18.648 19.000 0.089 0.000 0.812 424 A HN 0.450 nan 8.150 nan 0.000 0.446 425 L N -0.731 120.400 121.223 -0.154 0.000 2.240 425 L HA -0.031 4.319 4.340 0.016 0.000 0.211 425 L C 0.559 177.384 176.870 -0.076 0.000 1.106 425 L CA 0.588 55.350 54.840 -0.131 0.000 0.793 425 L CB -0.362 41.579 42.059 -0.196 0.000 0.927 425 L HN 0.402 nan 8.230 nan 0.000 0.446 426 N N 1.459 120.151 118.700 -0.014 0.000 3.259 426 N HA -0.012 4.738 4.740 0.016 0.000 0.308 426 N C -0.502 175.043 175.510 0.059 0.000 1.334 426 N CA -0.306 52.803 53.050 0.098 0.000 1.202 426 N CB 0.110 38.779 38.487 0.304 0.000 1.485 426 N HN 0.221 nan 8.380 nan 0.000 0.549 427 D N 0.243 120.564 120.400 -0.133 0.000 2.688 427 D HA -0.061 4.589 4.640 0.016 0.000 0.228 427 D C 0.367 176.567 176.300 -0.166 0.000 1.116 427 D CA -0.385 53.562 54.000 -0.087 0.000 1.023 427 D CB -0.188 40.572 40.800 -0.067 0.000 1.100 427 D HN 0.346 nan 8.370 nan 0.000 0.487 428 Y N 0.666 120.957 120.300 -0.014 0.000 2.373 428 Y HA -0.066 4.494 4.550 0.016 0.000 0.293 428 Y C 2.491 178.379 175.900 -0.019 0.000 1.129 428 Y CA 0.787 58.873 58.100 -0.022 0.000 1.226 428 Y CB -0.066 38.380 38.460 -0.023 0.000 1.000 428 Y HN 0.166 nan 8.280 nan 0.000 0.549 429 K N 0.852 121.321 120.400 0.115 0.000 2.148 429 K HA -0.207 4.123 4.320 0.016 0.000 0.204 429 K C 2.347 178.980 176.600 0.055 0.000 1.050 429 K CA 1.208 57.538 56.287 0.072 0.000 0.942 429 K CB -0.036 32.485 32.500 0.035 0.000 0.724 429 K HN 0.225 nan 8.250 nan 0.000 0.446 430 R N 0.449 120.952 120.500 0.004 0.000 2.073 430 R HA -0.110 4.239 4.340 0.016 0.000 0.229 430 R C 2.310 178.637 176.300 0.045 0.000 1.120 430 R CA 1.025 57.124 56.100 -0.002 0.000 0.967 430 R CB -0.289 29.986 30.300 -0.041 0.000 0.862 430 R HN 0.193 nan 8.270 nan 0.000 0.436 431 L N 1.687 122.886 121.223 -0.041 0.000 2.017 431 L HA -0.173 4.176 4.340 0.016 0.000 0.208 431 L C 1.766 178.536 176.870 -0.168 0.000 1.073 431 L CA 2.411 57.167 54.840 -0.139 0.000 0.745 431 L CB -0.869 41.053 42.059 -0.228 0.000 0.894 431 L HN 0.267 nan 8.230 nan 0.000 0.432 432 D N -1.885 118.478 120.400 -0.062 0.000 2.104 432 D HA -0.332 4.317 4.640 0.016 0.000 0.194 432 D C 2.194 178.516 176.300 0.036 0.000 0.994 432 D CA 1.796 55.770 54.000 -0.042 0.000 0.830 432 D CB -0.418 40.401 40.800 0.031 0.000 0.959 432 D HN 0.500 nan 8.370 nan 0.000 0.452 433 Y N 0.777 121.086 120.300 0.014 0.000 2.128 433 Y HA -0.175 4.385 4.550 0.015 0.000 0.284 433 Y C 2.125 178.146 175.900 0.202 0.000 1.154 433 Y CA 1.789 59.972 58.100 0.138 0.000 1.149 433 Y CB -0.381 38.145 38.460 0.110 0.000 0.976 433 Y HN 0.078 nan 8.280 nan 0.000 0.505 434 I N 0.049 120.814 120.570 0.326 0.000 2.179 434 I HA -0.348 3.832 4.170 0.016 0.000 0.242 434 I C 2.416 178.491 176.117 -0.070 0.000 1.088 434 I CA 1.684 63.106 61.300 0.203 0.000 1.357 434 I CB -0.566 37.547 38.000 0.187 0.000 1.051 434 I HN 0.343 nan 8.210 nan 0.000 0.409 435 Q N 0.419 120.044 119.800 -0.292 0.000 2.084 435 Q HA -0.211 4.138 4.340 0.016 0.000 0.202 435 Q C 2.378 178.272 176.000 -0.177 0.000 0.978 435 Q CA 1.447 56.991 55.803 -0.432 0.000 0.844 435 Q CB -0.167 28.174 28.738 -0.662 0.000 0.898 435 Q HN 0.461 nan 8.270 nan 0.000 0.426 436 R N -0.501 119.924 120.500 -0.126 0.000 2.081 436 R HA -0.135 4.215 4.340 0.016 0.000 0.235 436 R C 1.963 178.158 176.300 -0.174 0.000 1.131 436 R CA 1.439 57.461 56.100 -0.131 0.000 0.960 436 R CB -0.201 30.000 30.300 -0.165 0.000 0.856 436 R HN 0.386 nan 8.270 nan 0.000 0.436 437 H N 0.093 119.063 119.070 -0.168 0.000 2.395 437 H HA 0.011 4.576 4.556 0.016 0.000 0.299 437 H C 1.935 177.216 175.328 -0.077 0.000 1.070 437 H CA 1.411 57.390 56.048 -0.114 0.000 1.356 437 H CB -0.031 29.687 29.762 -0.073 0.000 1.401 437 H HN 0.099 nan 8.280 nan 0.000 0.524 438 I N 0.157 120.688 120.570 -0.064 0.000 2.286 438 I HA -0.271 3.909 4.170 0.016 0.000 0.248 438 I C 2.501 178.790 176.117 0.286 0.000 1.115 438 I CA 0.970 62.245 61.300 -0.041 0.000 1.392 438 I CB -0.276 37.630 38.000 -0.157 0.000 1.065 438 I HN 0.316 nan 8.210 nan 0.000 0.418 439 A N 0.221 123.163 122.820 0.204 0.000 1.930 439 A HA -0.168 4.161 4.320 0.016 0.000 0.217 439 A C 2.358 180.055 177.584 0.188 0.000 1.175 439 A CA 2.149 54.374 52.037 0.313 0.000 0.627 439 A CB -0.929 18.218 19.000 0.244 0.000 0.815 439 A HN 0.358 nan 8.150 nan 0.000 0.443 440 T N 0.585 115.183 114.554 0.074 0.000 2.788 440 T HA -0.065 4.294 4.350 0.016 0.000 0.268 440 T C 1.731 176.478 174.700 0.078 0.000 1.044 440 T CA 1.347 63.454 62.100 0.012 0.000 1.139 440 T CB -0.354 68.461 68.868 -0.088 0.000 0.867 440 T HN 0.387 nan 8.240 nan 0.000 0.454 441 L N 0.650 121.980 121.223 0.178 0.000 2.141 441 L HA -0.075 4.275 4.340 0.016 0.000 0.209 441 L C 2.607 179.613 176.870 0.226 0.000 1.094 441 L CA 0.990 55.979 54.840 0.249 0.000 0.763 441 L CB -0.436 41.841 42.059 0.363 0.000 0.908 441 L HN 0.168 nan 8.230 nan 0.000 0.437 442 K N 1.060 121.577 120.400 0.194 0.000 2.026 442 K HA -0.194 4.135 4.320 0.016 0.000 0.208 442 K C 1.832 178.373 176.600 -0.099 0.000 1.048 442 K CA 1.651 57.873 56.287 -0.108 0.000 0.929 442 K CB -0.152 32.265 32.500 -0.138 0.000 0.713 442 K HN 0.247 nan 8.250 nan 0.000 0.439 443 E N -0.242 119.927 120.200 -0.051 0.000 2.077 443 E HA -0.126 4.234 4.350 0.016 0.000 0.193 443 E C 1.971 178.545 176.600 -0.044 0.000 0.989 443 E CA 1.572 57.929 56.400 -0.071 0.000 0.800 443 E CB -0.038 29.627 29.700 -0.058 0.000 0.746 443 E HN 0.267 nan 8.360 nan 0.000 0.452 444 S N 0.521 116.218 115.700 -0.005 0.000 2.383 444 S HA -0.071 4.408 4.470 0.016 0.000 0.227 444 S C 1.991 176.602 174.600 0.019 0.000 1.026 444 S CA 0.606 58.813 58.200 0.011 0.000 0.981 444 S CB -0.092 63.131 63.200 0.039 0.000 0.818 444 S HN 0.204 nan 8.310 nan 0.000 0.472 445 I N 1.909 122.494 120.570 0.026 0.000 2.226 445 I HA -0.198 3.981 4.170 0.016 0.000 0.245 445 I C 1.816 177.924 176.117 -0.015 0.000 1.100 445 I CA 1.171 62.487 61.300 0.027 0.000 1.374 445 I CB -0.403 37.609 38.000 0.020 0.000 1.057 445 I HN 0.192 nan 8.210 nan 0.000 0.413 446 D N 0.770 121.135 120.400 -0.057 0.000 2.219 446 D HA -0.091 4.559 4.640 0.016 0.000 0.205 446 D C 2.064 178.338 176.300 -0.043 0.000 0.970 446 D CA 1.076 55.034 54.000 -0.069 0.000 0.851 446 D CB -0.080 40.654 40.800 -0.109 0.000 0.943 446 D HN 0.344 nan 8.370 nan 0.000 0.488 447 L N -0.452 120.752 121.223 -0.032 0.000 2.599 447 L HA 0.136 4.485 4.340 0.016 0.000 0.230 447 L C 1.531 178.397 176.870 -0.007 0.000 1.141 447 L CA 0.412 55.239 54.840 -0.022 0.000 0.877 447 L CB -0.072 41.975 42.059 -0.020 0.000 1.009 447 L HN 0.133 nan 8.230 nan 0.000 0.447 448 G N -0.847 107.954 108.800 0.001 0.000 2.176 448 G HA2 -0.273 3.696 3.960 0.016 0.000 0.232 448 G HA3 -0.273 3.696 3.960 0.016 0.000 0.232 448 G C 0.435 175.353 174.900 0.030 0.000 0.986 448 G CA 0.262 45.371 45.100 0.014 0.000 0.643 448 G HN 0.304 nan 8.290 nan 0.000 0.522 449 S N 0.074 115.794 115.700 0.035 0.000 2.558 449 S HA 0.268 4.747 4.470 0.016 0.000 0.288 449 S C 1.055 175.698 174.600 0.071 0.000 1.318 449 S CA 0.496 58.727 58.200 0.052 0.000 1.056 449 S CB 0.576 63.811 63.200 0.058 0.000 0.853 449 S HN 0.406 nan 8.310 nan 0.000 0.505 450 N N 3.685 122.427 118.700 0.071 0.000 2.389 450 N HA 0.105 4.854 4.740 0.016 0.000 0.237 450 N C -0.652 174.888 175.510 0.049 0.000 1.148 450 N CA -0.188 52.904 53.050 0.069 0.000 0.854 450 N CB -0.354 38.175 38.487 0.069 0.000 1.115 450 N HN 0.376 nan 8.380 nan 0.000 0.492 451 V N 1.579 121.546 119.914 0.089 0.000 2.529 451 V HA 0.023 4.153 4.120 0.016 0.000 0.292 451 V C 1.214 177.349 176.094 0.067 0.000 1.028 451 V CA 0.286 62.631 62.300 0.076 0.000 1.074 451 V CB 1.236 33.191 31.823 0.220 0.000 0.958 451 V HN 0.345 nan 8.190 nan 0.000 0.481 452 Q N 3.209 122.760 119.800 -0.415 0.000 2.280 452 Q HA 0.330 4.679 4.340 0.016 0.000 0.228 452 Q C 0.723 175.793 176.000 -1.550 0.000 0.857 452 Q CA 0.591 55.953 55.803 -0.735 0.000 0.939 452 Q CB 1.922 30.176 28.738 -0.808 0.000 1.114 452 Q HN 0.912 nan 8.270 nan 0.000 0.514 453 G N 0.255 108.198 108.800 -1.427 0.000 2.576 453 G HA2 0.434 4.403 3.960 0.016 0.000 0.290 453 G HA3 0.434 4.403 3.960 0.016 0.000 0.290 453 G C -2.450 172.183 174.900 -0.445 0.000 1.442 453 G CA -0.567 43.785 45.100 -1.247 0.000 0.792 453 G HN 0.038 nan 8.290 nan 0.000 0.491 454 Y N -0.095 119.847 120.300 -0.596 0.000 2.396 454 Y HA 0.728 5.288 4.550 0.016 0.000 0.332 454 Y C -1.920 173.834 175.900 -0.244 0.000 1.034 454 Y CA -1.472 56.511 58.100 -0.195 0.000 1.057 454 Y CB 1.761 40.176 38.460 -0.075 0.000 1.220 454 Y HN 0.414 nan 8.280 nan 0.000 0.440 455 F N 5.196 124.818 119.950 -0.548 0.000 2.403 455 F HA 0.674 5.210 4.527 0.016 0.000 0.355 455 F C 0.335 175.843 175.800 -0.487 0.000 1.119 455 F CA -0.845 56.941 58.000 -0.356 0.000 1.007 455 F CB 1.577 40.448 39.000 -0.215 0.000 1.194 455 F HN 0.725 nan 8.300 nan 0.000 0.443 456 A N 4.909 127.670 122.820 -0.098 0.000 2.522 456 A HA -0.013 4.316 4.320 0.016 0.000 0.256 456 A C -0.322 177.354 177.584 0.154 0.000 1.086 456 A CA -0.373 51.696 52.037 0.053 0.000 0.763 456 A CB 0.045 19.181 19.000 0.227 0.000 1.024 456 A HN 0.907 nan 8.150 nan 0.000 0.502 457 W N 3.415 124.734 121.300 0.033 0.000 2.356 457 W HA 0.369 5.038 4.660 0.015 0.000 0.311 457 W C -0.139 176.477 176.519 0.161 0.000 1.328 457 W CA 0.680 58.083 57.345 0.096 0.000 1.251 457 W CB 0.541 30.093 29.460 0.153 0.000 1.280 457 W HN 0.961 nan 8.180 nan 0.000 0.524 458 S N 5.284 120.373 115.700 -1.019 0.000 3.542 458 S HA -0.210 4.269 4.470 0.016 0.000 0.793 458 S C 0.423 174.821 174.600 -0.337 0.000 0.495 458 S CA 0.066 57.688 58.200 -0.964 0.000 1.474 458 S CB -1.161 61.575 63.200 -0.774 0.000 0.927 458 S HN 0.690 nan 8.310 nan 0.000 1.064 459 L N 4.566 125.653 121.223 -0.226 0.000 2.109 459 L HA 0.232 4.581 4.340 0.016 0.000 0.207 459 L C 0.442 177.271 176.870 -0.068 0.000 1.086 459 L CA 1.780 56.592 54.840 -0.046 0.000 0.760 459 L CB -0.119 41.986 42.059 0.077 0.000 0.910 459 L HN 0.703 nan 8.230 nan 0.000 0.437 460 L N 0.082 121.234 121.223 -0.119 0.000 2.341 460 L HA 0.398 4.747 4.340 0.016 0.000 0.267 460 L C -0.668 176.143 176.870 -0.099 0.000 1.009 460 L CA -1.135 53.654 54.840 -0.084 0.000 0.819 460 L CB 1.458 43.478 42.059 -0.065 0.000 1.323 460 L HN -0.139 nan 8.230 nan 0.000 0.425 461 D N 2.149 122.516 120.400 -0.055 0.000 2.424 461 D HA 0.225 4.875 4.640 0.016 0.000 0.244 461 D C -0.485 175.809 176.300 -0.010 0.000 1.134 461 D CA 0.421 54.404 54.000 -0.028 0.000 0.881 461 D CB 0.576 41.333 40.800 -0.073 0.000 1.191 461 D HN 0.714 nan 8.370 nan 0.000 0.445 462 N N -0.142 118.557 118.700 -0.001 0.000 3.364 462 N HA 0.217 4.966 4.740 0.016 0.000 0.294 462 N C -0.980 174.391 175.510 -0.232 0.000 1.562 462 N CA -0.823 52.215 53.050 -0.020 0.000 0.862 462 N CB 0.603 39.008 38.487 -0.137 0.000 1.691 462 N HN 0.177 nan 8.380 nan 0.000 0.572 463 F N 1.389 120.937 119.950 -0.670 0.000 2.543 463 F HA 0.149 4.686 4.527 0.016 0.000 0.375 463 F C 0.266 175.545 175.800 -0.869 0.000 1.075 463 F CA 0.082 57.404 58.000 -1.129 0.000 1.225 463 F CB 0.455 38.830 39.000 -1.040 0.000 1.099 463 F HN 0.336 nan 8.300 nan 0.000 0.561 464 E N 7.307 126.728 120.200 -1.300 0.000 3.012 464 E HA 0.069 4.429 4.350 0.016 0.000 0.228 464 E C -0.166 175.843 176.600 -0.985 0.000 1.184 464 E CA -0.161 55.668 56.400 -0.951 0.000 1.407 464 E CB -0.318 29.152 29.700 -0.383 0.000 1.438 464 E HN 0.855 nan 8.360 nan 0.000 0.435 465 W N 0.206 120.811 121.300 -1.159 0.000 2.047 465 W HA -0.446 4.223 4.660 0.014 0.000 0.283 465 W C 1.618 177.941 176.519 -0.327 0.000 1.201 465 W CA 1.125 58.022 57.345 -0.746 0.000 1.140 465 W CB -1.850 27.264 29.460 -0.575 0.000 0.885 465 W HN 0.462 nan 8.180 nan 0.000 0.538 466 F N -0.334 119.933 119.950 0.527 0.000 2.333 466 F HA 0.175 4.711 4.527 0.016 0.000 0.300 466 F C 1.862 177.775 175.800 0.189 0.000 1.083 466 F CA 1.285 59.544 58.000 0.432 0.000 1.395 466 F CB -1.388 37.896 39.000 0.473 0.000 1.056 466 F HN 0.200 nan 8.300 nan 0.000 0.529 467 A N 0.639 123.308 122.820 -0.253 0.000 2.169 467 A HA 0.444 4.773 4.320 0.016 0.000 0.212 467 A C 2.075 179.563 177.584 -0.159 0.000 1.153 467 A CA 0.805 52.778 52.037 -0.107 0.000 0.756 467 A CB -1.322 17.567 19.000 -0.185 0.000 0.813 467 A HN 0.858 nan 8.150 nan 0.000 0.471 468 G N -0.479 108.041 108.800 -0.466 0.000 2.596 468 G HA2 -0.351 3.619 3.960 0.016 0.000 0.304 468 G HA3 -0.351 3.619 3.960 0.016 0.000 0.304 468 G C 0.325 174.874 174.900 -0.585 0.000 1.189 468 G CA 0.774 45.531 45.100 -0.573 0.000 0.986 468 G HN 0.579 nan 8.290 nan 0.000 0.548 469 F N 2.287 122.236 119.950 -0.002 0.000 2.647 469 F HA 0.321 4.857 4.527 0.015 0.000 0.300 469 F C 2.545 178.355 175.800 0.016 0.000 1.106 469 F CA 1.054 59.062 58.000 0.014 0.000 1.313 469 F CB 0.564 39.602 39.000 0.063 0.000 1.007 469 F HN 0.539 nan 8.300 nan 0.000 0.536 470 T N -3.143 111.490 114.554 0.131 0.000 3.160 470 T HA 0.077 4.437 4.350 0.016 0.000 0.257 470 T C 0.482 175.238 174.700 0.093 0.000 1.147 470 T CA 0.507 62.678 62.100 0.117 0.000 1.064 470 T CB -0.209 68.724 68.868 0.108 0.000 0.949 470 T HN 0.220 nan 8.240 nan 0.000 0.526 471 E N 0.565 120.820 120.200 0.092 0.000 2.275 471 E HA 0.442 4.801 4.350 0.016 0.000 0.270 471 E C -0.995 175.679 176.600 0.123 0.000 0.882 471 E CA -0.798 55.657 56.400 0.091 0.000 0.758 471 E CB 1.992 31.791 29.700 0.165 0.000 1.195 471 E HN 0.214 nan 8.360 nan 0.000 0.419 472 R N 2.675 123.202 120.500 0.045 0.000 2.239 472 R HA 0.245 4.595 4.340 0.016 0.000 0.332 472 R C -0.283 176.019 176.300 0.004 0.000 0.988 472 R CA -0.190 55.946 56.100 0.061 0.000 0.859 472 R CB 0.598 30.929 30.300 0.051 0.000 1.148 472 R HN 0.605 nan 8.270 nan 0.000 0.482 473 Y N 0.453 120.748 120.300 -0.009 0.000 2.462 473 Y HA 0.173 4.733 4.550 0.016 0.000 0.261 473 Y C 1.683 177.540 175.900 -0.073 0.000 1.146 473 Y CA -0.074 58.024 58.100 -0.003 0.000 1.283 473 Y CB 0.766 39.272 38.460 0.077 0.000 1.090 473 Y HN 0.650 nan 8.280 nan 0.000 0.526 474 G N 0.730 109.559 108.800 0.048 0.000 2.527 474 G HA2 0.261 4.230 3.960 0.016 0.000 0.248 474 G HA3 0.261 4.230 3.960 0.016 0.000 0.248 474 G C 0.999 175.916 174.900 0.028 0.000 1.231 474 G CA -0.255 44.838 45.100 -0.010 0.000 0.838 474 G HN 0.438 nan 8.290 nan 0.000 0.570 475 I N -1.390 119.196 120.570 0.025 0.000 3.603 475 I HA 0.286 4.466 4.170 0.016 0.000 0.297 475 I C -0.194 175.959 176.117 0.061 0.000 1.269 475 I CA -0.057 61.273 61.300 0.051 0.000 1.361 475 I CB 0.141 38.183 38.000 0.069 0.000 1.063 475 I HN 0.016 nan 8.210 nan 0.000 0.448 476 V N 1.469 121.417 119.914 0.058 0.000 2.448 476 V HA 0.295 4.424 4.120 0.016 0.000 0.295 476 V C -0.751 175.423 176.094 0.134 0.000 1.025 476 V CA -0.705 61.646 62.300 0.085 0.000 0.859 476 V CB 1.532 33.376 31.823 0.033 0.000 0.988 476 V HN 0.198 nan 8.190 nan 0.000 0.431 477 Y N 4.947 125.290 120.300 0.071 0.000 2.336 477 Y HA 0.512 5.072 4.550 0.016 0.000 0.331 477 Y C -0.119 175.857 175.900 0.126 0.000 1.211 477 Y CA 0.102 58.262 58.100 0.100 0.000 1.346 477 Y CB 1.285 39.823 38.460 0.130 0.000 1.271 477 Y HN 0.374 nan 8.280 nan 0.000 0.538 478 V N 5.853 125.519 119.914 -0.412 0.000 2.443 478 V HA 0.153 4.283 4.120 0.016 0.000 0.293 478 V C -1.053 174.771 176.094 -0.450 0.000 1.021 478 V CA -0.961 61.189 62.300 -0.251 0.000 0.848 478 V CB 1.479 33.206 31.823 -0.160 0.000 0.998 478 V HN 0.708 nan 8.190 nan 0.000 0.424 479 D N 3.874 124.243 120.400 -0.052 0.000 2.479 479 D HA 0.248 4.897 4.640 0.016 0.000 0.218 479 D C 1.222 177.519 176.300 -0.006 0.000 1.131 479 D CA -0.245 53.792 54.000 0.062 0.000 0.916 479 D CB 0.670 41.721 40.800 0.419 0.000 1.022 479 D HN 0.378 nan 8.370 nan 0.000 0.515 480 R N 2.022 122.457 120.500 -0.109 0.000 2.285 480 R HA 0.002 4.351 4.340 0.016 0.000 0.213 480 R C 1.332 177.585 176.300 -0.077 0.000 1.068 480 R CA 0.650 56.676 56.100 -0.123 0.000 1.004 480 R CB 0.139 30.290 30.300 -0.248 0.000 0.873 480 R HN 0.499 nan 8.270 nan 0.000 0.467 481 N N 0.070 118.749 118.700 -0.035 0.000 2.216 481 N HA -0.078 4.671 4.740 0.016 0.000 0.183 481 N C -0.079 175.437 175.510 0.010 0.000 1.017 481 N CA 0.643 53.686 53.050 -0.012 0.000 0.861 481 N CB 0.117 38.611 38.487 0.012 0.000 0.986 481 N HN 0.073 nan 8.380 nan 0.000 0.428 482 N N 1.565 120.289 118.700 0.041 0.000 3.091 482 N HA 0.205 4.955 4.740 0.016 0.000 0.255 482 N C -1.098 174.428 175.510 0.027 0.000 1.204 482 N CA -0.221 52.858 53.050 0.048 0.000 0.990 482 N CB 0.347 38.894 38.487 0.100 0.000 1.260 482 N HN 0.032 nan 8.380 nan 0.000 0.502 483 N N 0.555 119.255 118.700 0.000 0.000 2.696 483 N HA -0.238 4.512 4.740 0.016 0.000 0.249 483 N C -0.624 174.877 175.510 -0.015 0.000 1.090 483 N CA 0.781 53.825 53.050 -0.012 0.000 0.716 483 N CB -1.278 37.199 38.487 -0.016 0.000 1.020 483 N HN 0.649 nan 8.380 nan 0.000 0.548 484 C N -1.330 117.960 119.300 -0.018 0.000 4.454 484 C HA -0.170 4.300 4.460 0.016 0.000 0.301 484 C C 0.986 175.958 174.990 -0.029 0.000 1.366 484 C CA 0.709 59.710 59.018 -0.029 0.000 2.016 484 C CB -2.726 24.997 27.740 -0.028 0.000 1.253 484 C HN 0.529 nan 8.230 nan 0.000 0.770 485 T N 1.111 115.661 114.554 -0.007 0.000 2.928 485 T HA 0.245 4.604 4.350 0.016 0.000 0.305 485 T C 0.529 175.135 174.700 -0.156 0.000 1.035 485 T CA 0.413 62.447 62.100 -0.110 0.000 1.145 485 T CB 0.475 69.281 68.868 -0.103 0.000 0.963 485 T HN 0.484 nan 8.240 nan 0.000 0.545 486 R N 1.951 122.277 120.500 -0.291 0.000 2.294 486 R HA 0.464 4.814 4.340 0.016 0.000 0.319 486 R C -1.211 174.892 176.300 -0.328 0.000 0.984 486 R CA -0.446 55.546 56.100 -0.179 0.000 0.861 486 R CB 0.803 31.036 30.300 -0.113 0.000 1.104 486 R HN 0.590 nan 8.270 nan 0.000 0.451 487 Y N 2.076 122.451 120.300 0.125 0.000 2.361 487 Y HA 0.334 4.894 4.550 0.016 0.000 0.337 487 Y C 0.324 176.268 175.900 0.073 0.000 0.965 487 Y CA -0.968 57.184 58.100 0.086 0.000 1.091 487 Y CB 1.496 39.999 38.460 0.072 0.000 1.182 487 Y HN 0.309 nan 8.280 nan 0.000 0.450 488 M N 3.853 123.546 119.600 0.154 0.000 2.249 488 M HA 0.107 4.596 4.480 0.016 0.000 0.340 488 M C 0.006 176.358 176.300 0.087 0.000 1.166 488 M CA 0.710 56.068 55.300 0.096 0.000 1.115 488 M CB 0.543 33.174 32.600 0.051 0.000 1.606 488 M HN 0.666 nan 8.290 nan 0.000 0.448 489 K N 1.406 121.842 120.400 0.061 0.000 2.419 489 K HA 0.212 4.541 4.320 0.016 0.000 0.246 489 K C 0.795 177.378 176.600 -0.029 0.000 1.037 489 K CA -0.980 55.314 56.287 0.012 0.000 0.982 489 K CB 0.660 33.171 32.500 0.019 0.000 1.283 489 K HN 0.482 nan 8.250 nan 0.000 0.500 490 E N 0.791 120.919 120.200 -0.119 0.000 2.106 490 E HA -0.148 4.211 4.350 0.016 0.000 0.192 490 E C 1.984 178.529 176.600 -0.092 0.000 0.984 490 E CA 1.647 57.935 56.400 -0.186 0.000 0.806 490 E CB -0.316 29.047 29.700 -0.561 0.000 0.750 490 E HN 0.659 nan 8.360 nan 0.000 0.458 491 S N 1.177 116.828 115.700 -0.081 0.000 2.359 491 S HA -0.123 4.356 4.470 0.016 0.000 0.224 491 S C 2.273 176.952 174.600 0.133 0.000 1.035 491 S CA 1.320 59.541 58.200 0.035 0.000 1.018 491 S CB -0.372 62.843 63.200 0.026 0.000 0.876 491 S HN 0.259 nan 8.310 nan 0.000 0.448 492 A N 2.434 125.300 122.820 0.077 0.000 1.972 492 A HA -0.049 4.280 4.320 0.016 0.000 0.219 492 A C 2.253 179.874 177.584 0.062 0.000 1.169 492 A CA 1.302 53.383 52.037 0.072 0.000 0.635 492 A CB -0.437 18.593 19.000 0.050 0.000 0.810 492 A HN 0.417 nan 8.150 nan 0.000 0.446 493 K N -1.219 119.218 120.400 0.061 0.000 2.002 493 K HA -0.203 4.126 4.320 0.016 0.000 0.209 493 K C 1.751 178.400 176.600 0.081 0.000 1.048 493 K CA 1.538 57.857 56.287 0.054 0.000 0.930 493 K CB -0.678 31.852 32.500 0.049 0.000 0.714 493 K HN 0.763 nan 8.250 nan 0.000 0.438 494 W N 2.199 123.474 121.300 -0.042 0.000 2.363 494 W HA -0.127 4.542 4.660 0.016 0.000 0.296 494 W C 1.761 178.272 176.519 -0.014 0.000 1.212 494 W CA 1.193 58.519 57.345 -0.031 0.000 1.260 494 W CB -0.303 29.124 29.460 -0.055 0.000 1.131 494 W HN -0.044 nan 8.180 nan 0.000 0.530 495 L N 0.737 121.945 121.223 -0.026 0.000 2.083 495 L HA -0.228 4.121 4.340 0.016 0.000 0.209 495 L C 2.646 179.381 176.870 -0.226 0.000 1.083 495 L CA 1.882 56.577 54.840 -0.241 0.000 0.752 495 L CB -0.960 41.097 42.059 -0.004 0.000 0.899 495 L HN -0.022 nan 8.230 nan 0.000 0.433 496 K N 0.597 120.921 120.400 -0.127 0.000 2.002 496 K HA -0.269 4.060 4.320 0.016 0.000 0.209 496 K C 2.093 178.597 176.600 -0.160 0.000 1.048 496 K CA 1.884 58.108 56.287 -0.105 0.000 0.930 496 K CB -0.095 32.371 32.500 -0.058 0.000 0.714 496 K HN 0.271 nan 8.250 nan 0.000 0.438 497 E N -0.328 119.754 120.200 -0.196 0.000 2.118 497 E HA -0.233 4.127 4.350 0.016 0.000 0.195 497 E C 1.897 178.299 176.600 -0.330 0.000 0.992 497 E CA 1.220 57.487 56.400 -0.221 0.000 0.804 497 E CB -0.233 29.356 29.700 -0.184 0.000 0.741 497 E HN 0.411 nan 8.360 nan 0.000 0.458 498 F N 1.594 121.109 119.950 -0.725 0.000 2.075 498 F HA -0.135 4.401 4.527 0.015 0.000 0.297 498 F C 1.730 177.207 175.800 -0.538 0.000 1.113 498 F CA 2.216 59.718 58.000 -0.831 0.000 1.218 498 F CB -0.275 37.882 39.000 -1.405 0.000 0.984 498 F HN 0.029 nan 8.300 nan 0.000 0.472 499 N N -1.120 117.421 118.700 -0.266 0.000 2.331 499 N HA -0.128 4.622 4.740 0.016 0.000 0.180 499 N C 1.492 176.881 175.510 -0.201 0.000 1.019 499 N CA 1.461 54.378 53.050 -0.221 0.000 0.881 499 N CB -0.147 38.296 38.487 -0.074 0.000 0.972 499 N HN 0.434 nan 8.380 nan 0.000 0.435 500 T N -2.065 112.376 114.554 -0.187 0.000 3.051 500 T HA 0.359 4.718 4.350 0.016 0.000 0.255 500 T C 0.994 175.608 174.700 -0.144 0.000 1.085 500 T CA -0.199 61.819 62.100 -0.137 0.000 1.109 500 T CB 0.007 68.814 68.868 -0.102 0.000 0.921 500 T HN 0.119 nan 8.240 nan 0.000 0.488 501 A N 0.000 122.704 122.820 -0.194 0.000 2.254 501 A HA 0.000 4.329 4.320 0.016 0.000 0.244 501 A CA 0.000 51.937 52.037 -0.166 0.000 0.836 501 A CB 0.000 18.875 19.000 -0.209 0.000 0.831 501 A HN 0.000 nan 8.150 nan 0.000 0.486