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 3dsc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFAHLADIH LGYEQFHKPQ REEEFAEAFK NALEIAVQEN VDFILIAGDL DATA SEQUENCE FHSSRPSPGT LKKAIALLQI PKEHSIPVFA IEGNHDRTQR GPSVLNLLED DATA SEQUENCE FGLVYVIGMR KEKVENEYLT SERLGNGEYL VKGVYKDLEI HGMKYMSSAW DATA SEQUENCE FEANKEILKR LFRPTDNAIL MLHQGVREVS EARGEDYFEI GLGDLPEGYL DATA SEQUENCE YYALGHIHKR YETSYSGSPV VYPGSLERWD FGDYEVRYEW DGIKFKERYG DATA SEQUENCE VNKGFYIVED FKPRFVEIKV RPFIDVKIKG SEEEIRKAIK RLIPLIPKNA DATA SEQUENCE YVRLNIGWRK PFDLTEIKEL LNVEYLKIDT WRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.213 176.300 -0.145 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 K N 2.760 123.060 120.400 -0.166 0.000 2.501 2 K HA 0.808 5.136 4.320 0.013 0.000 0.252 2 K C -2.169 174.195 176.600 -0.392 0.000 0.934 2 K CA -0.533 55.579 56.287 -0.291 0.000 0.797 2 K CB 1.833 34.205 32.500 -0.213 0.000 1.270 2 K HN 0.552 nan 8.250 nan 0.000 0.431 3 F N 0.195 119.780 119.950 -0.607 0.000 2.654 3 F HA 0.739 5.274 4.527 0.013 0.000 0.308 3 F C -1.508 174.079 175.800 -0.355 0.000 1.108 3 F CA -1.147 56.404 58.000 -0.748 0.000 0.957 3 F CB 1.146 39.261 39.000 -1.474 0.000 1.309 3 F HN 0.430 nan 8.300 nan 0.000 0.446 4 A N 1.753 124.562 122.820 -0.019 0.000 2.301 4 A HA 0.524 4.851 4.320 0.013 0.000 0.312 4 A C -1.473 176.355 177.584 0.406 0.000 1.182 4 A CA -0.482 51.662 52.037 0.179 0.000 0.826 4 A CB 0.260 19.399 19.000 0.232 0.000 1.134 4 A HN 1.071 nan 8.150 nan 0.000 0.501 5 H N 3.393 122.680 119.070 0.360 0.000 2.762 5 H HA 0.612 5.175 4.556 0.013 0.000 0.310 5 H C -1.287 174.306 175.328 0.441 0.000 1.004 5 H CA -0.693 55.608 56.048 0.422 0.000 1.267 5 H CB 0.557 30.604 29.762 0.475 0.000 1.437 5 H HN 0.697 nan 8.280 nan 0.000 0.498 6 L N 2.652 124.107 121.223 0.387 0.000 2.327 6 L HA 1.020 5.368 4.340 0.013 0.000 0.258 6 L C -1.169 175.829 176.870 0.214 0.000 1.024 6 L CA -1.168 53.804 54.840 0.219 0.000 0.825 6 L CB 2.146 44.286 42.059 0.135 0.000 1.386 6 L HN 0.587 nan 8.230 nan 0.000 0.417 7 A N -0.411 122.504 122.820 0.159 0.000 2.581 7 A HA 0.587 4.914 4.320 0.013 0.000 0.290 7 A C -1.274 176.386 177.584 0.127 0.000 1.119 7 A CA -0.297 51.841 52.037 0.169 0.000 0.670 7 A CB 1.106 20.243 19.000 0.228 0.000 1.280 7 A HN 0.901 nan 8.150 nan 0.000 0.425 8 D N 0.190 120.653 120.400 0.105 0.000 2.689 8 D HA -0.156 4.492 4.640 0.013 0.000 0.237 8 D C 0.915 177.306 176.300 0.152 0.000 1.148 8 D CA 0.885 54.936 54.000 0.086 0.000 0.656 8 D CB -0.907 39.987 40.800 0.157 0.000 1.050 8 D HN 0.455 nan 8.370 nan 0.000 0.426 9 I N -0.198 120.348 120.570 -0.040 0.000 2.286 9 I HA -0.162 4.016 4.170 0.013 0.000 0.245 9 I C 1.325 177.562 176.117 0.201 0.000 1.104 9 I CA 1.268 62.543 61.300 -0.042 0.000 1.397 9 I CB -0.758 36.956 38.000 -0.476 0.000 1.072 9 I HN 0.380 nan 8.210 nan 0.000 0.417 10 H N 1.321 120.411 119.070 0.033 0.000 2.677 10 H HA -0.103 4.460 4.556 0.012 0.000 0.321 10 H C 0.312 175.662 175.328 0.035 0.000 1.171 10 H CA 0.084 56.181 56.048 0.080 0.000 1.139 10 H CB -1.791 28.084 29.762 0.189 0.000 1.515 10 H HN 0.266 nan 8.280 nan 0.000 0.423 11 L N 0.219 121.436 121.223 -0.011 0.000 2.490 11 L HA 0.144 4.492 4.340 0.013 0.000 0.274 11 L C 1.625 178.598 176.870 0.173 0.000 1.201 11 L CA 1.322 56.182 54.840 0.034 0.000 0.869 11 L CB 0.700 42.669 42.059 -0.151 0.000 1.123 11 L HN 0.726 nan 8.230 nan 0.000 0.484 12 G N 2.186 111.048 108.800 0.105 0.000 2.175 12 G HA2 -0.340 3.628 3.960 0.013 0.000 0.244 12 G HA3 -0.340 3.628 3.960 0.013 0.000 0.244 12 G C 0.135 175.009 174.900 -0.042 0.000 0.982 12 G CA -0.257 44.890 45.100 0.078 0.000 0.641 12 G HN 0.650 nan 8.290 nan 0.000 0.527 13 Y N 2.011 122.041 120.300 -0.450 0.000 2.674 13 Y HA 0.377 4.934 4.550 0.011 0.000 0.354 13 Y C 0.839 176.268 175.900 -0.785 0.000 1.089 13 Y CA -0.156 57.380 58.100 -0.940 0.000 1.444 13 Y CB 0.326 37.898 38.460 -1.480 0.000 1.187 13 Y HN 0.266 nan 8.280 nan 0.000 0.523 14 E N 6.820 126.723 120.200 -0.495 0.000 2.110 14 E HA -0.024 4.334 4.350 0.013 0.000 0.300 14 E C -0.287 175.875 176.600 -0.731 0.000 1.278 14 E CA -0.279 55.844 56.400 -0.462 0.000 1.365 14 E CB 0.223 29.785 29.700 -0.231 0.000 1.283 14 E HN 0.701 nan 8.360 nan 0.000 0.490 15 Q N 1.247 120.333 119.800 -1.190 0.000 2.330 15 Q HA -0.084 4.264 4.340 0.013 0.000 0.279 15 Q C -0.348 175.212 176.000 -0.734 0.000 1.024 15 Q CA 0.369 55.309 55.803 -1.438 0.000 0.900 15 Q CB 0.225 28.033 28.738 -1.551 0.000 1.221 15 Q HN 0.619 nan 8.270 nan 0.000 0.396 16 F N 2.116 121.742 119.950 -0.541 0.000 3.084 16 F HA -0.307 4.227 4.527 0.012 0.000 0.286 16 F C 0.224 175.910 175.800 -0.189 0.000 0.855 16 F CA 0.764 58.504 58.000 -0.433 0.000 1.091 16 F CB -2.355 36.088 39.000 -0.928 0.000 1.177 16 F HN 0.950 nan 8.300 nan 0.000 0.542 17 H N -2.163 116.843 119.070 -0.107 0.000 2.861 17 H HA -0.182 4.380 4.556 0.010 0.000 0.289 17 H C 0.106 175.413 175.328 -0.035 0.000 1.176 17 H CA 1.179 57.193 56.048 -0.057 0.000 1.146 17 H CB -0.980 28.781 29.762 -0.000 0.000 1.330 17 H HN 0.447 nan 8.280 nan 0.000 0.379 18 K N 1.008 121.410 120.400 0.004 0.000 2.307 18 K HA 0.153 4.481 4.320 0.013 0.000 0.263 18 K C -1.913 174.692 176.600 0.007 0.000 0.973 18 K CA -1.694 54.618 56.287 0.041 0.000 0.846 18 K CB 2.182 34.740 32.500 0.096 0.000 1.100 18 K HN -0.020 nan 8.250 nan 0.000 0.438 19 P HA -0.164 nan 4.420 nan 0.000 0.221 19 P C 0.528 177.846 177.300 0.030 0.000 1.150 19 P CA 1.183 64.291 63.100 0.013 0.000 0.800 19 P CB 0.454 32.169 31.700 0.025 0.000 0.787 20 Q N -0.416 119.417 119.800 0.054 0.000 2.311 20 Q HA -0.064 4.284 4.340 0.013 0.000 0.203 20 Q C 2.200 178.247 176.000 0.078 0.000 0.954 20 Q CA 0.792 56.634 55.803 0.065 0.000 0.885 20 Q CB -0.666 28.117 28.738 0.074 0.000 0.963 20 Q HN 0.181 nan 8.270 nan 0.000 0.471 21 R N 1.765 122.317 120.500 0.087 0.000 2.092 21 R HA -0.094 4.254 4.340 0.013 0.000 0.231 21 R C 1.921 178.308 176.300 0.145 0.000 1.119 21 R CA 1.560 57.723 56.100 0.105 0.000 0.970 21 R CB -0.241 30.115 30.300 0.093 0.000 0.864 21 R HN 0.371 nan 8.270 nan 0.000 0.440 22 E N -0.068 120.143 120.200 0.019 0.000 2.110 22 E HA -0.212 4.145 4.350 0.013 0.000 0.193 22 E C 1.495 178.161 176.600 0.110 0.000 0.988 22 E CA 1.069 57.468 56.400 -0.002 0.000 0.804 22 E CB -0.011 29.655 29.700 -0.058 0.000 0.745 22 E HN 0.286 nan 8.360 nan 0.000 0.458 23 E N 0.611 120.866 120.200 0.092 0.000 2.150 23 E HA -0.189 4.169 4.350 0.013 0.000 0.193 23 E C 1.699 178.362 176.600 0.106 0.000 0.985 23 E CA 1.006 57.460 56.400 0.090 0.000 0.814 23 E CB 0.094 29.831 29.700 0.063 0.000 0.752 23 E HN 0.390 nan 8.360 nan 0.000 0.466 24 E N -0.915 119.351 120.200 0.111 0.000 2.208 24 E HA -0.102 4.256 4.350 0.013 0.000 0.193 24 E C 1.809 178.431 176.600 0.037 0.000 0.988 24 E CA 0.393 56.822 56.400 0.049 0.000 0.828 24 E CB -0.105 29.588 29.700 -0.012 0.000 0.763 24 E HN 0.186 nan 8.360 nan 0.000 0.478 25 F N 0.847 120.792 119.950 -0.009 0.000 2.186 25 F HA -0.141 4.395 4.527 0.016 0.000 0.299 25 F C 2.323 178.155 175.800 0.053 0.000 1.090 25 F CA 1.167 59.178 58.000 0.019 0.000 1.307 25 F CB -0.242 38.773 39.000 0.024 0.000 1.019 25 F HN 0.021 nan 8.300 nan 0.000 0.489 26 A N -0.728 122.235 122.820 0.238 0.000 1.968 26 A HA -0.151 4.177 4.320 0.013 0.000 0.217 26 A C 2.016 179.691 177.584 0.152 0.000 1.169 26 A CA 1.570 53.726 52.037 0.198 0.000 0.638 26 A CB -0.572 18.522 19.000 0.157 0.000 0.812 26 A HN 0.309 nan 8.150 nan 0.000 0.446 27 E N 0.432 120.687 120.200 0.092 0.000 2.106 27 E HA -0.013 4.345 4.350 0.013 0.000 0.192 27 E C 1.990 178.600 176.600 0.017 0.000 0.984 27 E CA 1.426 57.849 56.400 0.039 0.000 0.806 27 E CB -0.413 29.298 29.700 0.018 0.000 0.750 27 E HN 0.444 nan 8.360 nan 0.000 0.458 28 A N 0.067 122.894 122.820 0.012 0.000 1.877 28 A HA -0.147 4.181 4.320 0.013 0.000 0.216 28 A C 2.283 179.890 177.584 0.038 0.000 1.186 28 A CA 1.401 53.430 52.037 -0.013 0.000 0.620 28 A CB -1.083 17.870 19.000 -0.079 0.000 0.822 28 A HN 0.495 nan 8.150 nan 0.000 0.443 29 F N 0.438 120.337 119.950 -0.085 0.000 2.134 29 F HA -0.203 4.332 4.527 0.014 0.000 0.299 29 F C 2.355 178.083 175.800 -0.120 0.000 1.097 29 F CA 2.008 59.942 58.000 -0.110 0.000 1.264 29 F CB -0.000 38.956 39.000 -0.073 0.000 1.001 29 F HN 0.218 nan 8.300 nan 0.000 0.479 30 K N 0.613 120.950 120.400 -0.106 0.000 2.032 30 K HA -0.260 4.068 4.320 0.013 0.000 0.209 30 K C 1.610 178.089 176.600 -0.202 0.000 1.048 30 K CA 2.306 58.480 56.287 -0.189 0.000 0.927 30 K CB -0.375 32.084 32.500 -0.070 0.000 0.712 30 K HN 0.399 nan 8.250 nan 0.000 0.441 31 N N -0.054 118.566 118.700 -0.133 0.000 2.142 31 N HA -0.126 4.622 4.740 0.013 0.000 0.186 31 N C 1.801 177.221 175.510 -0.150 0.000 1.023 31 N CA 0.946 53.930 53.050 -0.111 0.000 0.852 31 N CB -0.140 38.311 38.487 -0.060 0.000 0.998 31 N HN 0.255 nan 8.380 nan 0.000 0.424 32 A N 1.231 123.907 122.820 -0.239 0.000 1.902 32 A HA -0.097 4.230 4.320 0.013 0.000 0.217 32 A C 2.132 179.383 177.584 -0.556 0.000 1.181 32 A CA 1.083 52.819 52.037 -0.502 0.000 0.623 32 A CB -0.757 17.796 19.000 -0.745 0.000 0.818 32 A HN 0.179 nan 8.150 nan 0.000 0.443 33 L N -0.877 120.036 121.223 -0.517 0.000 2.083 33 L HA -0.197 4.151 4.340 0.013 0.000 0.209 33 L C 2.605 179.310 176.870 -0.274 0.000 1.083 33 L CA 1.578 56.152 54.840 -0.444 0.000 0.752 33 L CB -0.542 41.177 42.059 -0.567 0.000 0.899 33 L HN 0.473 nan 8.230 nan 0.000 0.433 34 E N 0.220 120.286 120.200 -0.223 0.000 2.077 34 E HA -0.204 4.154 4.350 0.013 0.000 0.193 34 E C 2.283 178.814 176.600 -0.115 0.000 0.989 34 E CA 1.157 57.465 56.400 -0.152 0.000 0.800 34 E CB -0.047 29.584 29.700 -0.115 0.000 0.746 34 E HN 0.479 nan 8.360 nan 0.000 0.452 35 I N 0.984 121.513 120.570 -0.069 0.000 2.202 35 I HA -0.246 3.932 4.170 0.013 0.000 0.242 35 I C 2.553 178.680 176.117 0.018 0.000 1.091 35 I CA 0.875 62.180 61.300 0.008 0.000 1.368 35 I CB -0.301 37.776 38.000 0.128 0.000 1.058 35 I HN 0.075 nan 8.210 nan 0.000 0.410 36 A N 0.391 123.231 122.820 0.032 0.000 1.908 36 A HA -0.159 4.168 4.320 0.013 0.000 0.218 36 A C 2.428 179.963 177.584 -0.082 0.000 1.181 36 A CA 1.804 53.849 52.037 0.014 0.000 0.627 36 A CB -0.934 18.049 19.000 -0.027 0.000 0.818 36 A HN 0.256 nan 8.150 nan 0.000 0.445 37 V N -0.075 119.751 119.914 -0.146 0.000 2.453 37 V HA -0.202 3.926 4.120 0.013 0.000 0.247 37 V C 2.630 178.592 176.094 -0.221 0.000 1.048 37 V CA 1.872 64.031 62.300 -0.235 0.000 1.049 37 V CB -0.616 30.984 31.823 -0.372 0.000 0.672 37 V HN 0.546 nan 8.190 nan 0.000 0.457 38 Q N -0.307 119.396 119.800 -0.161 0.000 2.230 38 Q HA -0.162 4.186 4.340 0.013 0.000 0.202 38 Q C 2.083 178.031 176.000 -0.087 0.000 0.963 38 Q CA 0.967 56.701 55.803 -0.115 0.000 0.866 38 Q CB -0.259 28.427 28.738 -0.086 0.000 0.931 38 Q HN 0.586 nan 8.270 nan 0.000 0.452 39 E N 1.068 121.220 120.200 -0.081 0.000 2.516 39 E HA -0.057 4.301 4.350 0.013 0.000 0.199 39 E C -0.376 176.176 176.600 -0.080 0.000 1.069 39 E CA -0.018 56.336 56.400 -0.076 0.000 0.876 39 E CB -0.126 29.531 29.700 -0.071 0.000 0.843 39 E HN 0.202 nan 8.360 nan 0.000 0.530 40 N N -0.242 118.410 118.700 -0.079 0.000 2.740 40 N HA -0.175 4.573 4.740 0.013 0.000 0.248 40 N C -0.266 175.203 175.510 -0.067 0.000 1.062 40 N CA 0.940 53.954 53.050 -0.061 0.000 0.704 40 N CB -2.260 36.205 38.487 -0.038 0.000 0.968 40 N HN 0.212 nan 8.380 nan 0.000 0.547 41 V N -2.634 117.225 119.914 -0.091 0.000 3.096 41 V HA 0.162 4.290 4.120 0.013 0.000 0.306 41 V C 1.450 177.476 176.094 -0.114 0.000 1.088 41 V CA 0.135 62.355 62.300 -0.133 0.000 1.129 41 V CB 1.088 32.822 31.823 -0.149 0.000 1.014 41 V HN 0.026 nan 8.190 nan 0.000 0.486 42 D N 1.510 121.793 120.400 -0.195 0.000 2.216 42 D HA 0.184 4.831 4.640 0.013 0.000 0.208 42 D C 0.288 176.460 176.300 -0.214 0.000 0.960 42 D CA 1.667 55.558 54.000 -0.182 0.000 0.861 42 D CB 0.290 40.948 40.800 -0.237 0.000 0.985 42 D HN 0.738 nan 8.370 nan 0.000 0.493 43 F N -0.703 119.083 119.950 -0.273 0.000 2.686 43 F HA 0.522 5.057 4.527 0.013 0.000 0.311 43 F C -1.392 174.414 175.800 0.010 0.000 1.128 43 F CA -1.457 56.436 58.000 -0.178 0.000 0.946 43 F CB 1.135 40.024 39.000 -0.185 0.000 1.336 43 F HN -0.396 nan 8.300 nan 0.000 0.457 44 I N 3.034 123.749 120.570 0.242 0.000 2.530 44 I HA 0.483 4.661 4.170 0.013 0.000 0.297 44 I C -0.932 175.413 176.117 0.381 0.000 1.011 44 I CA -0.809 60.622 61.300 0.219 0.000 1.107 44 I CB 1.761 39.830 38.000 0.114 0.000 1.285 44 I HN 0.595 nan 8.210 nan 0.000 0.436 45 L N 5.857 127.307 121.223 0.377 0.000 2.325 45 L HA 0.504 4.852 4.340 0.013 0.000 0.281 45 L C -0.538 176.547 176.870 0.358 0.000 1.004 45 L CA -0.626 54.438 54.840 0.374 0.000 0.823 45 L CB 2.037 44.277 42.059 0.302 0.000 1.236 45 L HN 0.336 nan 8.230 nan 0.000 0.415 46 I N 3.216 123.959 120.570 0.289 0.000 2.337 46 I HA 0.228 4.406 4.170 0.013 0.000 0.285 46 I C 0.892 177.153 176.117 0.239 0.000 1.041 46 I CA -0.187 61.257 61.300 0.240 0.000 1.199 46 I CB 1.400 39.487 38.000 0.146 0.000 1.370 46 I HN 0.633 nan 8.210 nan 0.000 0.470 47 A N 5.120 128.124 122.820 0.307 0.000 2.728 47 A HA 0.569 4.897 4.320 0.013 0.000 0.258 47 A C 1.077 178.889 177.584 0.380 0.000 1.454 47 A CA 0.371 52.601 52.037 0.321 0.000 1.146 47 A CB -0.923 18.314 19.000 0.395 0.000 0.985 47 A HN 1.153 nan 8.150 nan 0.000 0.603 48 G N -0.544 108.396 108.800 0.232 0.000 2.619 48 G HA2 0.201 4.169 3.960 0.013 0.000 0.686 48 G HA3 0.201 4.169 3.960 0.013 0.000 0.686 48 G C -0.483 174.389 174.900 -0.045 0.000 1.256 48 G CA -0.374 44.772 45.100 0.076 0.000 0.826 48 G HN 0.673 nan 8.290 nan 0.000 0.619 49 D N -1.400 118.850 120.400 -0.251 0.000 2.735 49 D HA -0.164 4.484 4.640 0.013 0.000 0.235 49 D C 1.517 177.605 176.300 -0.352 0.000 1.175 49 D CA 1.256 55.060 54.000 -0.326 0.000 0.683 49 D CB -0.659 39.878 40.800 -0.437 0.000 1.008 49 D HN 1.098 nan 8.370 nan 0.000 0.416 50 L N -0.878 120.167 121.223 -0.296 0.000 2.109 50 L HA 0.127 4.475 4.340 0.013 0.000 0.207 50 L C 0.453 176.910 176.870 -0.689 0.000 1.086 50 L CA 1.587 56.115 54.840 -0.520 0.000 0.760 50 L CB 0.052 41.796 42.059 -0.525 0.000 0.910 50 L HN 0.116 nan 8.230 nan 0.000 0.437 51 F N -1.528 118.315 119.950 -0.179 0.000 2.470 51 F HA 0.268 4.803 4.527 0.013 0.000 0.329 51 F C 1.693 177.429 175.800 -0.105 0.000 1.072 51 F CA -0.391 57.546 58.000 -0.105 0.000 0.989 51 F CB 0.681 39.644 39.000 -0.061 0.000 1.193 51 F HN -0.067 nan 8.300 nan 0.000 0.481 52 H N -0.025 119.108 119.070 0.105 0.000 2.512 52 H HA 0.070 4.633 4.556 0.011 0.000 0.279 52 H C 0.145 175.508 175.328 0.059 0.000 0.999 52 H CA 0.826 56.909 56.048 0.058 0.000 1.283 52 H CB 0.527 30.267 29.762 -0.037 0.000 1.421 52 H HN 0.418 nan 8.280 nan 0.000 0.554 53 S N -0.472 115.285 115.700 0.094 0.000 2.536 53 S HA 0.217 4.695 4.470 0.013 0.000 0.298 53 S C 1.102 175.701 174.600 -0.002 0.000 1.083 53 S CA -0.186 58.025 58.200 0.018 0.000 0.995 53 S CB 1.661 64.886 63.200 0.041 0.000 1.058 53 S HN 0.386 nan 8.310 nan 0.000 0.488 54 S N 3.137 118.818 115.700 -0.031 0.000 2.522 54 S HA 0.170 4.648 4.470 0.013 0.000 0.227 54 S C 0.847 175.393 174.600 -0.089 0.000 0.986 54 S CA 0.220 58.389 58.200 -0.051 0.000 0.929 54 S CB -0.218 62.955 63.200 -0.046 0.000 0.769 54 S HN 0.672 nan 8.310 nan 0.000 0.529 55 R N 2.262 122.711 120.500 -0.085 0.000 2.681 55 R HA 0.382 4.730 4.340 0.013 0.000 0.277 55 R C -2.846 173.392 176.300 -0.104 0.000 1.563 55 R CA -1.772 54.270 56.100 -0.097 0.000 1.673 55 R CB 0.993 31.259 30.300 -0.057 0.000 1.258 55 R HN 0.339 nan 8.270 nan 0.000 0.650 56 P HA 0.056 nan 4.420 nan 0.000 0.274 56 P C -0.359 176.880 177.300 -0.102 0.000 1.237 56 P CA -0.226 62.789 63.100 -0.142 0.000 0.793 56 P CB 1.078 32.596 31.700 -0.303 0.000 0.977 57 S N 0.887 116.564 115.700 -0.039 0.000 2.568 57 S HA 0.107 4.585 4.470 0.013 0.000 0.282 57 S C -1.614 172.971 174.600 -0.025 0.000 1.338 57 S CA -0.653 57.535 58.200 -0.020 0.000 1.045 57 S CB -0.292 62.911 63.200 0.005 0.000 0.873 57 S HN 0.259 nan 8.310 nan 0.000 0.516 58 P HA -0.054 nan 4.420 nan 0.000 0.216 58 P C 1.735 179.039 177.300 0.007 0.000 1.153 58 P CA 1.801 64.894 63.100 -0.012 0.000 0.858 58 P CB -0.486 31.210 31.700 -0.007 0.000 0.789 59 G N -1.439 107.371 108.800 0.016 0.000 2.422 59 G HA2 -0.229 3.739 3.960 0.013 0.000 0.218 59 G HA3 -0.229 3.739 3.960 0.013 0.000 0.218 59 G C 1.462 176.397 174.900 0.058 0.000 1.146 59 G CA 1.394 46.513 45.100 0.031 0.000 0.769 59 G HN 0.201 nan 8.290 nan 0.000 0.547 60 T N 0.957 115.552 114.554 0.069 0.000 2.812 60 T HA 0.034 4.392 4.350 0.013 0.000 0.264 60 T C 2.383 177.196 174.700 0.188 0.000 1.042 60 T CA 0.585 62.765 62.100 0.135 0.000 1.140 60 T CB -0.156 68.800 68.868 0.146 0.000 0.870 60 T HN 0.121 nan 8.240 nan 0.000 0.445 61 L N 0.452 121.726 121.223 0.086 0.000 2.083 61 L HA -0.081 4.267 4.340 0.013 0.000 0.209 61 L C 2.702 179.628 176.870 0.093 0.000 1.083 61 L CA 1.329 56.212 54.840 0.073 0.000 0.752 61 L CB -0.286 41.749 42.059 -0.041 0.000 0.899 61 L HN 0.191 nan 8.230 nan 0.000 0.433 62 K N -0.509 119.925 120.400 0.056 0.000 2.057 62 K HA -0.180 4.147 4.320 0.013 0.000 0.207 62 K C 2.194 178.832 176.600 0.063 0.000 1.049 62 K CA 1.011 57.319 56.287 0.036 0.000 0.931 62 K CB 0.038 32.549 32.500 0.019 0.000 0.714 62 K HN 0.106 nan 8.250 nan 0.000 0.440 63 K N 0.410 120.867 120.400 0.096 0.000 2.057 63 K HA -0.076 4.252 4.320 0.013 0.000 0.206 63 K C 2.097 178.785 176.600 0.146 0.000 1.050 63 K CA 1.178 57.531 56.287 0.110 0.000 0.935 63 K CB -0.243 32.330 32.500 0.122 0.000 0.715 63 K HN 0.116 nan 8.250 nan 0.000 0.439 64 A N 1.436 124.380 122.820 0.207 0.000 1.908 64 A HA -0.170 4.158 4.320 0.013 0.000 0.218 64 A C 2.282 179.975 177.584 0.183 0.000 1.181 64 A CA 1.428 53.608 52.037 0.239 0.000 0.627 64 A CB -0.601 18.630 19.000 0.384 0.000 0.818 64 A HN 0.220 nan 8.150 nan 0.000 0.445 65 I N -0.250 120.399 120.570 0.132 0.000 2.127 65 I HA -0.314 3.864 4.170 0.013 0.000 0.241 65 I C 3.005 179.144 176.117 0.035 0.000 1.075 65 I CA 1.243 62.579 61.300 0.060 0.000 1.334 65 I CB -0.400 37.588 38.000 -0.019 0.000 1.040 65 I HN 0.354 nan 8.210 nan 0.000 0.405 66 A N 0.635 123.474 122.820 0.030 0.000 1.948 66 A HA -0.185 4.143 4.320 0.013 0.000 0.220 66 A C 2.290 179.881 177.584 0.012 0.000 1.177 66 A CA 1.638 53.684 52.037 0.015 0.000 0.636 66 A CB -0.837 18.173 19.000 0.017 0.000 0.815 66 A HN 0.434 nan 8.150 nan 0.000 0.449 67 L N -1.242 120.000 121.223 0.032 0.000 2.095 67 L HA -0.020 4.328 4.340 0.013 0.000 0.204 67 L C 2.265 179.097 176.870 -0.064 0.000 1.080 67 L CA 0.638 55.463 54.840 -0.025 0.000 0.759 67 L CB -0.435 41.635 42.059 0.017 0.000 0.914 67 L HN 0.318 nan 8.230 nan 0.000 0.439 68 L N -0.547 120.691 121.223 0.025 0.000 2.465 68 L HA -0.133 4.215 4.340 0.013 0.000 0.224 68 L C 2.380 179.257 176.870 0.012 0.000 1.145 68 L CA 0.622 55.477 54.840 0.025 0.000 0.834 68 L CB -0.341 41.773 42.059 0.092 0.000 0.944 68 L HN 0.336 nan 8.230 nan 0.000 0.451 69 Q N -0.109 119.696 119.800 0.009 0.000 2.297 69 Q HA -0.113 4.235 4.340 0.013 0.000 0.204 69 Q C 2.212 178.223 176.000 0.020 0.000 0.962 69 Q CA 0.964 56.775 55.803 0.013 0.000 0.879 69 Q CB 0.074 28.814 28.738 0.003 0.000 0.947 69 Q HN 0.575 nan 8.270 nan 0.000 0.462 70 I N 1.407 121.976 120.570 -0.002 0.000 2.113 70 I HA -0.218 3.960 4.170 0.013 0.000 0.238 70 I C -0.759 175.408 176.117 0.083 0.000 1.070 70 I CA 1.023 62.336 61.300 0.022 0.000 1.332 70 I CB -1.392 36.571 38.000 -0.063 0.000 1.044 70 I HN 0.157 nan 8.210 nan 0.000 0.402 71 P HA -0.201 nan 4.420 nan 0.000 0.216 71 P C 1.446 178.805 177.300 0.097 0.000 1.153 71 P CA 1.592 64.716 63.100 0.040 0.000 0.848 71 P CB -0.036 31.654 31.700 -0.016 0.000 0.787 72 K N 1.107 121.550 120.400 0.071 0.000 2.044 72 K HA -0.194 4.134 4.320 0.013 0.000 0.210 72 K C 2.042 178.682 176.600 0.068 0.000 1.049 72 K CA 1.744 58.077 56.287 0.077 0.000 0.927 72 K CB -0.792 31.745 32.500 0.061 0.000 0.713 72 K HN 0.088 nan 8.250 nan 0.000 0.443 73 E N -1.027 119.197 120.200 0.041 0.000 2.333 73 E HA -0.142 4.216 4.350 0.013 0.000 0.198 73 E C 0.812 177.292 176.600 -0.200 0.000 1.007 73 E CA 0.743 57.100 56.400 -0.072 0.000 0.845 73 E CB -0.001 29.630 29.700 -0.115 0.000 0.766 73 E HN 0.476 nan 8.360 nan 0.000 0.507 74 H N -0.980 118.104 119.070 0.024 0.000 2.528 74 H HA 0.238 4.802 4.556 0.013 0.000 0.282 74 H C 0.219 175.580 175.328 0.055 0.000 1.097 74 H CA -0.056 56.010 56.048 0.030 0.000 1.121 74 H CB 0.823 30.592 29.762 0.011 0.000 1.590 74 H HN -0.043 nan 8.280 nan 0.000 0.553 75 S N 1.132 116.916 115.700 0.140 0.000 3.587 75 S HA -0.143 4.335 4.470 0.013 0.000 0.337 75 S C 0.428 175.125 174.600 0.161 0.000 1.119 75 S CA 0.235 58.531 58.200 0.159 0.000 0.976 75 S CB -1.320 61.979 63.200 0.164 0.000 0.922 75 S HN 0.354 nan 8.310 nan 0.000 0.503 76 I N 2.388 123.026 120.570 0.112 0.000 2.291 76 I HA 0.254 4.432 4.170 0.013 0.000 0.292 76 I C -1.796 174.291 176.117 -0.050 0.000 1.064 76 I CA -2.216 59.111 61.300 0.045 0.000 1.269 76 I CB 0.018 38.035 38.000 0.029 0.000 1.418 76 I HN -0.057 nan 8.210 nan 0.000 0.485 77 P HA 0.129 nan 4.420 nan 0.000 0.271 77 P C -0.408 176.663 177.300 -0.383 0.000 1.216 77 P CA -0.104 62.657 63.100 -0.566 0.000 0.771 77 P CB 1.459 32.234 31.700 -1.542 0.000 0.864 78 V N 5.120 124.904 119.914 -0.217 0.000 2.347 78 V HA 0.286 4.413 4.120 0.013 0.000 0.280 78 V C 0.022 176.025 176.094 -0.151 0.000 1.021 78 V CA -0.322 61.923 62.300 -0.091 0.000 0.847 78 V CB 0.063 31.899 31.823 0.022 0.000 0.990 78 V HN 0.346 nan 8.190 nan 0.000 0.444 79 F N 3.670 123.717 119.950 0.162 0.000 2.415 79 F HA 0.760 5.294 4.527 0.013 0.000 0.348 79 F C 0.566 176.446 175.800 0.133 0.000 1.119 79 F CA -0.270 57.816 58.000 0.142 0.000 1.069 79 F CB 1.528 40.559 39.000 0.053 0.000 1.124 79 F HN 0.549 nan 8.300 nan 0.000 0.472 80 A N 4.457 127.446 122.820 0.281 0.000 2.423 80 A HA 0.941 5.269 4.320 0.013 0.000 0.304 80 A C -0.808 176.879 177.584 0.171 0.000 1.104 80 A CA -0.753 51.401 52.037 0.195 0.000 0.757 80 A CB 1.388 20.467 19.000 0.132 0.000 1.313 80 A HN 0.777 nan 8.150 nan 0.000 0.423 81 I N -1.592 119.063 120.570 0.141 0.000 3.002 81 I HA 0.685 4.863 4.170 0.013 0.000 0.310 81 I C -0.328 175.832 176.117 0.071 0.000 1.087 81 I CA -0.943 60.425 61.300 0.113 0.000 1.017 81 I CB 2.129 40.204 38.000 0.125 0.000 1.226 81 I HN 0.670 nan 8.210 nan 0.000 0.443 82 E N 2.722 122.947 120.200 0.041 0.000 2.249 82 E HA 0.479 4.836 4.350 0.013 0.000 0.280 82 E C -0.080 176.457 176.600 -0.104 0.000 1.016 82 E CA -0.624 55.766 56.400 -0.016 0.000 0.830 82 E CB 1.744 31.443 29.700 -0.001 0.000 1.081 82 E HN 0.875 nan 8.360 nan 0.000 0.395 83 G N 1.805 110.424 108.800 -0.302 0.000 2.509 83 G HA2 -0.022 3.946 3.960 0.013 0.000 0.269 83 G HA3 -0.022 3.946 3.960 0.013 0.000 0.269 83 G C 0.830 175.468 174.900 -0.437 0.000 1.416 83 G CA -0.228 44.388 45.100 -0.806 0.000 1.052 83 G HN 0.671 nan 8.290 nan 0.000 0.542 84 N N -1.151 117.219 118.700 -0.551 0.000 2.457 84 N HA -0.060 4.688 4.740 0.013 0.000 0.180 84 N C 1.374 176.572 175.510 -0.520 0.000 1.050 84 N CA 1.176 53.798 53.050 -0.713 0.000 0.906 84 N CB -0.176 37.569 38.487 -1.236 0.000 0.968 84 N HN 0.616 nan 8.380 nan 0.000 0.445 85 H N 0.504 119.419 119.070 -0.259 0.000 2.451 85 H HA 0.044 4.607 4.556 0.011 0.000 0.294 85 H C 0.768 175.999 175.328 -0.161 0.000 1.028 85 H CA 1.372 57.295 56.048 -0.208 0.000 1.349 85 H CB 0.188 29.821 29.762 -0.214 0.000 1.444 85 H HN 0.371 nan 8.280 nan 0.000 0.538 86 D N 0.824 121.205 120.400 -0.032 0.000 2.363 86 D HA -0.019 4.628 4.640 0.013 0.000 0.214 86 D C 0.343 176.630 176.300 -0.022 0.000 1.093 86 D CA -0.353 53.647 54.000 0.001 0.000 0.837 86 D CB -0.158 40.697 40.800 0.093 0.000 0.948 86 D HN 0.371 nan 8.370 nan 0.000 0.507 87 R N 0.347 120.815 120.500 -0.053 0.000 2.490 87 R HA 0.481 4.829 4.340 0.013 0.000 0.278 87 R C -0.161 176.117 176.300 -0.035 0.000 1.069 87 R CA -0.537 55.541 56.100 -0.036 0.000 1.080 87 R CB 0.291 30.575 30.300 -0.027 0.000 1.030 87 R HN -0.038 nan 8.270 nan 0.000 0.491 88 T N 0.120 114.657 114.554 -0.029 0.000 2.824 88 T HA 0.110 4.468 4.350 0.013 0.000 0.280 88 T C 1.000 175.682 174.700 -0.029 0.000 0.995 88 T CA -1.012 61.071 62.100 -0.029 0.000 1.009 88 T CB 1.849 70.701 68.868 -0.028 0.000 0.955 88 T HN 0.740 nan 8.240 nan 0.000 0.452 89 Q N 2.856 122.641 119.800 -0.026 0.000 2.049 89 Q HA 0.042 4.390 4.340 0.013 0.000 0.198 89 Q C 0.341 176.328 176.000 -0.022 0.000 0.971 89 Q CA 0.996 56.784 55.803 -0.025 0.000 0.833 89 Q CB -0.204 28.525 28.738 -0.015 0.000 0.896 89 Q HN 0.689 nan 8.270 nan 0.000 0.434 90 R N -0.308 120.183 120.500 -0.016 0.000 2.670 90 R HA 0.593 4.941 4.340 0.013 0.000 0.289 90 R C -0.092 176.200 176.300 -0.013 0.000 0.965 90 R CA 0.087 56.180 56.100 -0.011 0.000 0.899 90 R CB 1.980 32.276 30.300 -0.006 0.000 1.173 90 R HN 0.450 nan 8.270 nan 0.000 0.456 91 G N 2.369 111.163 108.800 -0.010 0.000 2.782 91 G HA2 -0.195 3.772 3.960 0.013 0.000 0.228 91 G HA3 -0.195 3.772 3.960 0.013 0.000 0.228 91 G C -2.552 172.339 174.900 -0.014 0.000 1.372 91 G CA -1.203 43.890 45.100 -0.012 0.000 0.862 91 G HN 0.447 nan 8.290 nan 0.000 0.547 92 P HA 0.467 nan 4.420 nan 0.000 0.272 92 P C 0.308 177.594 177.300 -0.024 0.000 1.223 92 P CA 0.266 63.353 63.100 -0.020 0.000 0.784 92 P CB 1.219 32.902 31.700 -0.028 0.000 0.923 93 S N 0.182 115.870 115.700 -0.020 0.000 2.738 93 S HA 0.190 4.668 4.470 0.013 0.000 0.284 93 S C 1.140 175.723 174.600 -0.029 0.000 1.146 93 S CA -0.474 57.712 58.200 -0.022 0.000 0.997 93 S CB 0.758 63.955 63.200 -0.006 0.000 1.081 93 S HN 0.233 nan 8.310 nan 0.000 0.553 94 V N 1.020 120.907 119.914 -0.045 0.000 2.594 94 V HA -0.085 4.043 4.120 0.013 0.000 0.253 94 V C 1.883 177.986 176.094 0.015 0.000 1.069 94 V CA 1.825 64.078 62.300 -0.079 0.000 1.082 94 V CB -1.119 30.551 31.823 -0.254 0.000 0.680 94 V HN 0.784 nan 8.190 nan 0.000 0.469 95 L N 0.026 121.288 121.223 0.064 0.000 2.109 95 L HA -0.073 4.275 4.340 0.013 0.000 0.207 95 L C 2.386 179.271 176.870 0.025 0.000 1.086 95 L CA 1.459 56.352 54.840 0.088 0.000 0.760 95 L CB -0.956 41.158 42.059 0.092 0.000 0.910 95 L HN 0.325 nan 8.230 nan 0.000 0.437 96 N N 0.586 119.285 118.700 -0.001 0.000 2.364 96 N HA -0.175 4.573 4.740 0.013 0.000 0.183 96 N C 1.815 177.276 175.510 -0.082 0.000 1.022 96 N CA 1.086 54.114 53.050 -0.036 0.000 0.883 96 N CB -0.176 38.293 38.487 -0.030 0.000 0.965 96 N HN 0.240 nan 8.380 nan 0.000 0.438 97 L N 0.801 121.988 121.223 -0.061 0.000 2.044 97 L HA 0.038 4.386 4.340 0.013 0.000 0.205 97 L C 1.907 178.708 176.870 -0.116 0.000 1.075 97 L CA 1.205 55.992 54.840 -0.089 0.000 0.747 97 L CB -0.426 41.630 42.059 -0.006 0.000 0.903 97 L HN 0.018 nan 8.230 nan 0.000 0.435 98 L N -0.512 120.733 121.223 0.037 0.000 2.275 98 L HA -0.146 4.202 4.340 0.013 0.000 0.215 98 L C 2.447 179.297 176.870 -0.033 0.000 1.119 98 L CA 1.108 56.035 54.840 0.145 0.000 0.790 98 L CB -0.589 41.570 42.059 0.167 0.000 0.919 98 L HN 0.423 nan 8.230 nan 0.000 0.443 99 E N 0.315 120.429 120.200 -0.143 0.000 2.150 99 E HA -0.213 4.145 4.350 0.013 0.000 0.193 99 E C 1.391 177.831 176.600 -0.266 0.000 0.985 99 E CA 0.950 57.217 56.400 -0.222 0.000 0.814 99 E CB 0.206 29.817 29.700 -0.147 0.000 0.752 99 E HN 0.425 nan 8.360 nan 0.000 0.466 100 D N -0.344 119.816 120.400 -0.400 0.000 2.218 100 D HA -0.149 4.499 4.640 0.013 0.000 0.204 100 D C 0.835 176.836 176.300 -0.499 0.000 0.976 100 D CA 0.894 54.583 54.000 -0.518 0.000 0.853 100 D CB -0.077 40.271 40.800 -0.754 0.000 0.939 100 D HN 0.279 nan 8.370 nan 0.000 0.481 101 F N -0.700 119.220 119.950 -0.050 0.000 2.727 101 F HA 0.338 4.872 4.527 0.012 0.000 0.302 101 F C 1.793 177.559 175.800 -0.057 0.000 1.097 101 F CA -0.011 57.967 58.000 -0.036 0.000 1.330 101 F CB -0.170 38.816 39.000 -0.023 0.000 1.084 101 F HN -0.064 nan 8.300 nan 0.000 0.578 102 G N 0.952 109.727 108.800 -0.042 0.000 2.221 102 G HA2 -0.296 3.672 3.960 0.013 0.000 0.265 102 G HA3 -0.296 3.672 3.960 0.013 0.000 0.265 102 G C 0.849 175.622 174.900 -0.211 0.000 1.041 102 G CA 0.608 45.605 45.100 -0.172 0.000 0.807 102 G HN 0.471 nan 8.290 nan 0.000 0.502 103 L N -1.127 120.008 121.223 -0.147 0.000 2.298 103 L HA 0.343 4.691 4.340 0.013 0.000 0.209 103 L C 1.530 178.312 176.870 -0.146 0.000 1.084 103 L CA 1.128 55.930 54.840 -0.062 0.000 0.816 103 L CB 0.107 42.210 42.059 0.073 0.000 0.967 103 L HN 0.491 nan 8.230 nan 0.000 0.460 104 V N -4.714 115.037 119.914 -0.272 0.000 3.102 104 V HA 0.499 4.627 4.120 0.013 0.000 0.312 104 V C -1.575 174.194 176.094 -0.541 0.000 1.135 104 V CA -0.852 61.298 62.300 -0.250 0.000 1.022 104 V CB 1.897 33.698 31.823 -0.038 0.000 1.056 104 V HN 0.016 nan 8.190 nan 0.000 0.436 105 Y N 0.814 121.083 120.300 -0.051 0.000 2.349 105 Y HA 0.672 5.230 4.550 0.013 0.000 0.324 105 Y C -0.138 175.841 175.900 0.132 0.000 1.005 105 Y CA -0.845 57.264 58.100 0.014 0.000 1.240 105 Y CB 2.040 40.448 38.460 -0.087 0.000 1.117 105 Y HN 0.557 nan 8.280 nan 0.000 0.463 106 V N 5.696 125.735 119.914 0.209 0.000 2.406 106 V HA 0.315 4.443 4.120 0.013 0.000 0.272 106 V C 0.419 176.631 176.094 0.198 0.000 1.043 106 V CA -0.715 61.691 62.300 0.177 0.000 0.915 106 V CB 0.310 32.194 31.823 0.102 0.000 0.988 106 V HN 0.673 nan 8.190 nan 0.000 0.466 107 I N 2.409 123.101 120.570 0.204 0.000 2.488 107 I HA 1.032 5.210 4.170 0.013 0.000 0.299 107 I C 0.523 176.730 176.117 0.150 0.000 0.984 107 I CA 0.034 61.442 61.300 0.180 0.000 1.250 107 I CB 1.641 39.743 38.000 0.170 0.000 1.389 107 I HN 0.798 nan 8.210 nan 0.000 0.488 108 G N 4.738 113.631 108.800 0.154 0.000 2.260 108 G HA2 0.085 4.052 3.960 0.013 0.000 0.250 108 G HA3 0.085 4.052 3.960 0.013 0.000 0.250 108 G C -1.183 173.785 174.900 0.114 0.000 1.340 108 G CA -0.969 44.218 45.100 0.145 0.000 1.056 108 G HN 0.674 nan 8.290 nan 0.000 0.471 109 M N 0.882 120.527 119.600 0.075 0.000 2.157 109 M HA 0.650 5.138 4.480 0.013 0.000 0.354 109 M C 0.184 176.520 176.300 0.061 0.000 1.170 109 M CA 0.034 55.371 55.300 0.061 0.000 1.060 109 M CB 1.491 34.106 32.600 0.026 0.000 1.615 109 M HN 0.468 nan 8.290 nan 0.000 0.460 110 R N 1.406 121.963 120.500 0.095 0.000 2.698 110 R HA 0.341 4.689 4.340 0.013 0.000 0.275 110 R C 0.066 176.453 176.300 0.145 0.000 1.001 110 R CA -0.856 55.296 56.100 0.088 0.000 0.896 110 R CB 1.953 32.293 30.300 0.065 0.000 1.218 110 R HN 0.556 nan 8.270 nan 0.000 0.462 111 K N 0.792 121.259 120.400 0.112 0.000 2.365 111 K HA -0.032 4.296 4.320 0.013 0.000 0.199 111 K C -0.350 176.358 176.600 0.181 0.000 1.045 111 K CA 1.048 57.429 56.287 0.157 0.000 0.962 111 K CB 0.225 32.777 32.500 0.086 0.000 0.759 111 K HN 0.418 nan 8.250 nan 0.000 0.469 112 E N 1.323 121.548 120.200 0.041 0.000 2.191 112 E HA 0.139 4.496 4.350 0.013 0.000 0.278 112 E C -0.837 175.544 176.600 -0.365 0.000 0.972 112 E CA -0.535 55.793 56.400 -0.120 0.000 0.804 112 E CB 1.540 31.191 29.700 -0.082 0.000 1.110 112 E HN -0.074 nan 8.360 nan 0.000 0.394 113 K N 2.100 122.065 120.400 -0.725 0.000 2.368 113 K HA 0.242 4.569 4.320 0.013 0.000 0.282 113 K C -1.071 175.333 176.600 -0.327 0.000 1.035 113 K CA -0.238 55.543 56.287 -0.844 0.000 0.973 113 K CB 0.449 32.410 32.500 -0.900 0.000 0.957 113 K HN 0.299 nan 8.250 nan 0.000 0.474 114 V N 4.846 124.644 119.914 -0.194 0.000 2.483 114 V HA 0.289 4.416 4.120 0.013 0.000 0.297 114 V C -0.881 175.199 176.094 -0.023 0.000 1.027 114 V CA -0.748 61.510 62.300 -0.070 0.000 0.855 114 V CB 1.665 33.483 31.823 -0.007 0.000 0.995 114 V HN 0.794 nan 8.190 nan 0.000 0.424 115 E N 5.277 125.468 120.200 -0.014 0.000 2.373 115 E HA 0.367 4.724 4.350 0.013 0.000 0.251 115 E C -0.875 175.734 176.600 0.014 0.000 0.923 115 E CA -0.265 56.137 56.400 0.003 0.000 0.798 115 E CB 2.238 31.930 29.700 -0.013 0.000 1.303 115 E HN 0.955 nan 8.360 nan 0.000 0.412 116 N N 0.500 119.222 118.700 0.037 0.000 3.379 116 N HA 0.201 4.949 4.740 0.013 0.000 0.350 116 N C 0.871 176.355 175.510 -0.043 0.000 1.553 116 N CA -0.630 52.435 53.050 0.026 0.000 0.712 116 N CB 1.255 39.801 38.487 0.099 0.000 1.880 116 N HN 0.188 nan 8.380 nan 0.000 0.648 117 E N -0.322 119.802 120.200 -0.126 0.000 2.130 117 E HA -0.202 4.156 4.350 0.013 0.000 0.196 117 E C 0.267 176.551 176.600 -0.527 0.000 0.998 117 E CA 1.666 57.832 56.400 -0.390 0.000 0.806 117 E CB -0.079 29.274 29.700 -0.579 0.000 0.738 117 E HN 0.622 nan 8.360 nan 0.000 0.459 118 Y N -0.738 119.482 120.300 -0.133 0.000 2.557 118 Y HA 0.369 4.927 4.550 0.013 0.000 0.247 118 Y C -0.137 175.805 175.900 0.070 0.000 1.164 118 Y CA -0.528 57.509 58.100 -0.105 0.000 1.218 118 Y CB 0.946 39.123 38.460 -0.471 0.000 1.210 118 Y HN -0.110 nan 8.280 nan 0.000 0.529 119 L N -0.036 121.289 121.223 0.170 0.000 2.409 119 L HA 0.668 5.016 4.340 0.013 0.000 0.262 119 L C -0.679 176.250 176.870 0.097 0.000 0.992 119 L CA -0.625 54.322 54.840 0.177 0.000 0.817 119 L CB 2.657 44.851 42.059 0.225 0.000 1.350 119 L HN -0.150 nan 8.230 nan 0.000 0.411 120 T N 0.017 114.624 114.554 0.088 0.000 2.912 120 T HA 0.451 4.809 4.350 0.013 0.000 0.299 120 T C -0.707 174.035 174.700 0.069 0.000 1.052 120 T CA -0.591 61.545 62.100 0.059 0.000 0.996 120 T CB 2.022 70.917 68.868 0.046 0.000 1.070 120 T HN 0.442 nan 8.240 nan 0.000 0.465 121 S N 1.839 117.579 115.700 0.066 0.000 2.509 121 S HA 0.485 4.963 4.470 0.013 0.000 0.297 121 S C -0.486 174.205 174.600 0.151 0.000 1.118 121 S CA -0.833 57.435 58.200 0.115 0.000 1.074 121 S CB 1.514 64.762 63.200 0.080 0.000 1.038 121 S HN 0.733 nan 8.310 nan 0.000 0.498 122 E N 1.652 121.941 120.200 0.149 0.000 2.171 122 E HA 0.369 4.727 4.350 0.013 0.000 0.271 122 E C -0.885 175.752 176.600 0.061 0.000 0.916 122 E CA -0.913 55.539 56.400 0.086 0.000 0.774 122 E CB 0.776 30.479 29.700 0.004 0.000 1.128 122 E HN 0.342 nan 8.360 nan 0.000 0.403 123 R N 2.475 122.959 120.500 -0.027 0.000 2.590 123 R HA 0.305 4.653 4.340 0.013 0.000 0.274 123 R C -0.430 175.736 176.300 -0.223 0.000 1.061 123 R CA 0.251 56.182 56.100 -0.281 0.000 1.081 123 R CB 0.295 30.466 30.300 -0.216 0.000 0.984 123 R HN 0.409 nan 8.270 nan 0.000 0.448 124 L N 0.270 121.320 121.223 -0.289 0.000 2.319 124 L HA 0.440 4.788 4.340 0.013 0.000 0.267 124 L C 1.527 178.303 176.870 -0.156 0.000 1.011 124 L CA -0.572 54.162 54.840 -0.177 0.000 0.818 124 L CB 2.092 44.067 42.059 -0.139 0.000 1.316 124 L HN 0.846 nan 8.230 nan 0.000 0.432 125 G N -0.270 108.465 108.800 -0.109 0.000 2.448 125 G HA2 -0.180 3.788 3.960 0.013 0.000 0.218 125 G HA3 -0.180 3.788 3.960 0.013 0.000 0.218 125 G C 0.923 175.778 174.900 -0.075 0.000 1.135 125 G CA 0.538 45.586 45.100 -0.087 0.000 0.784 125 G HN 0.854 nan 8.290 nan 0.000 0.543 126 N N -0.015 118.643 118.700 -0.069 0.000 2.459 126 N HA 0.157 4.905 4.740 0.013 0.000 0.181 126 N C 1.594 177.076 175.510 -0.046 0.000 1.046 126 N CA 1.018 54.040 53.050 -0.046 0.000 0.904 126 N CB 0.124 38.598 38.487 -0.021 0.000 0.964 126 N HN 0.389 nan 8.380 nan 0.000 0.444 127 G N 0.240 108.992 108.800 -0.080 0.000 2.617 127 G HA2 -0.210 3.757 3.960 0.013 0.000 0.197 127 G HA3 -0.210 3.757 3.960 0.013 0.000 0.197 127 G C 0.108 174.942 174.900 -0.111 0.000 1.017 127 G CA -0.242 44.809 45.100 -0.081 0.000 0.713 127 G HN 0.340 nan 8.290 nan 0.000 0.481 128 E N -0.474 119.678 120.200 -0.080 0.000 2.855 128 E HA 0.684 5.042 4.350 0.013 0.000 0.259 128 E C -0.830 175.679 176.600 -0.150 0.000 1.390 128 E CA -0.141 56.244 56.400 -0.026 0.000 1.069 128 E CB 0.291 30.008 29.700 0.029 0.000 1.172 128 E HN 0.316 nan 8.360 nan 0.000 0.668 129 Y N 0.031 120.331 120.300 -0.000 0.000 2.361 129 Y HA 0.333 4.890 4.550 0.013 0.000 0.337 129 Y C -0.790 175.111 175.900 0.001 0.000 0.965 129 Y CA -0.963 57.136 58.100 -0.001 0.000 1.091 129 Y CB 1.293 39.756 38.460 0.006 0.000 1.182 129 Y HN 0.233 nan 8.280 nan 0.000 0.450 130 L N 5.254 126.543 121.223 0.109 0.000 2.342 130 L HA 0.423 4.771 4.340 0.013 0.000 0.285 130 L C -0.853 176.078 176.870 0.103 0.000 1.095 130 L CA -0.245 54.637 54.840 0.070 0.000 0.843 130 L CB 0.110 42.155 42.059 -0.023 0.000 1.201 130 L HN 0.411 nan 8.230 nan 0.000 0.445 131 V N 6.137 126.124 119.914 0.122 0.000 2.406 131 V HA 0.359 4.487 4.120 0.013 0.000 0.272 131 V C 0.253 176.423 176.094 0.126 0.000 1.043 131 V CA -0.584 61.789 62.300 0.121 0.000 0.915 131 V CB 0.969 32.866 31.823 0.124 0.000 0.988 131 V HN 0.668 nan 8.190 nan 0.000 0.466 132 K N 3.062 123.526 120.400 0.107 0.000 2.259 132 K HA 0.646 4.974 4.320 0.013 0.000 0.252 132 K C 0.323 176.989 176.600 0.109 0.000 0.936 132 K CA -0.506 55.849 56.287 0.113 0.000 0.810 132 K CB 2.111 34.654 32.500 0.072 0.000 1.143 132 K HN 0.829 nan 8.250 nan 0.000 0.427 133 G N 0.791 109.612 108.800 0.035 0.000 2.444 133 G HA2 0.426 4.394 3.960 0.013 0.000 0.268 133 G HA3 0.426 4.394 3.960 0.013 0.000 0.268 133 G C -0.788 174.012 174.900 -0.168 0.000 1.203 133 G CA -0.382 44.658 45.100 -0.099 0.000 0.835 133 G HN 0.305 nan 8.290 nan 0.000 0.543 134 V N 2.287 122.188 119.914 -0.022 0.000 2.482 134 V HA 0.271 4.399 4.120 0.013 0.000 0.295 134 V C -1.344 174.824 176.094 0.123 0.000 1.026 134 V CA -0.762 61.535 62.300 -0.006 0.000 0.856 134 V CB 1.375 33.217 31.823 0.033 0.000 1.001 134 V HN 0.731 nan 8.190 nan 0.000 0.424 135 Y N 6.139 126.355 120.300 -0.139 0.000 2.464 135 Y HA 0.502 5.060 4.550 0.013 0.000 0.326 135 Y C 0.867 176.771 175.900 0.006 0.000 0.969 135 Y CA -0.466 57.623 58.100 -0.018 0.000 1.270 135 Y CB 0.366 38.684 38.460 -0.236 0.000 1.103 135 Y HN 0.802 nan 8.280 nan 0.000 0.491 136 K N 1.079 121.261 120.400 -0.362 0.000 1.902 136 K HA -0.318 4.010 4.320 0.013 0.000 0.144 136 K C 0.444 176.990 176.600 -0.090 0.000 0.912 136 K CA 2.049 58.180 56.287 -0.260 0.000 0.315 136 K CB -1.079 31.223 32.500 -0.329 0.000 0.723 136 K HN 0.769 nan 8.250 nan 0.000 0.785 137 D N 1.402 121.786 120.400 -0.026 0.000 2.339 137 D HA 0.112 4.759 4.640 0.013 0.000 0.217 137 D C 0.389 176.707 176.300 0.031 0.000 1.050 137 D CA 0.155 54.160 54.000 0.009 0.000 0.856 137 D CB -0.035 40.780 40.800 0.026 0.000 0.922 137 D HN 0.169 nan 8.370 nan 0.000 0.518 138 L N 0.924 122.175 121.223 0.047 0.000 2.309 138 L HA 0.437 4.785 4.340 0.013 0.000 0.282 138 L C -0.584 176.245 176.870 -0.069 0.000 1.036 138 L CA -0.581 54.278 54.840 0.032 0.000 0.806 138 L CB 1.538 43.669 42.059 0.120 0.000 1.220 138 L HN -0.149 nan 8.230 nan 0.000 0.429 139 E N 4.743 124.884 120.200 -0.098 0.000 2.202 139 E HA 0.475 4.833 4.350 0.013 0.000 0.272 139 E C -1.241 175.212 176.600 -0.245 0.000 0.951 139 E CA -0.673 55.654 56.400 -0.122 0.000 0.813 139 E CB 2.289 32.011 29.700 0.037 0.000 1.151 139 E HN 0.451 nan 8.360 nan 0.000 0.398 140 I N 2.462 122.869 120.570 -0.271 0.000 2.390 140 I HA 0.189 4.367 4.170 0.013 0.000 0.283 140 I C -0.181 175.933 176.117 -0.004 0.000 1.016 140 I CA -0.181 60.938 61.300 -0.301 0.000 1.151 140 I CB 0.635 38.264 38.000 -0.618 0.000 1.293 140 I HN 0.397 nan 8.210 nan 0.000 0.458 141 H N 3.662 122.693 119.070 -0.065 0.000 2.495 141 H HA 0.909 5.473 4.556 0.013 0.000 0.350 141 H C 0.575 175.776 175.328 -0.211 0.000 1.202 141 H CA -0.918 55.133 56.048 0.005 0.000 1.322 141 H CB 1.674 31.564 29.762 0.214 0.000 1.544 141 H HN 0.757 nan 8.280 nan 0.000 0.565 142 G N -0.092 108.688 108.800 -0.033 0.000 2.359 142 G HA2 0.306 4.274 3.960 0.013 0.000 0.293 142 G HA3 0.306 4.274 3.960 0.013 0.000 0.293 142 G C -1.537 173.438 174.900 0.125 0.000 1.300 142 G CA -0.488 44.454 45.100 -0.263 0.000 0.888 142 G HN 0.646 nan 8.290 nan 0.000 0.541 143 M N -1.424 118.237 119.600 0.102 0.000 2.924 143 M HA 0.700 5.188 4.480 0.013 0.000 0.271 143 M C -0.217 176.143 176.300 0.101 0.000 1.280 143 M CA -1.210 54.185 55.300 0.159 0.000 0.813 143 M CB 1.716 34.452 32.600 0.227 0.000 1.658 143 M HN 0.772 nan 8.290 nan 0.000 0.467 144 K N 0.027 120.461 120.400 0.057 0.000 2.132 144 K HA 0.279 4.607 4.320 0.013 0.000 0.240 144 K C -0.901 175.749 176.600 0.083 0.000 1.036 144 K CA -0.617 55.708 56.287 0.062 0.000 0.888 144 K CB 0.446 32.955 32.500 0.015 0.000 1.071 144 K HN 0.678 nan 8.250 nan 0.000 0.502 145 Y N 1.413 121.724 120.300 0.018 0.000 2.620 145 Y HA 0.026 4.585 4.550 0.013 0.000 0.330 145 Y C -0.474 175.391 175.900 -0.058 0.000 1.186 145 Y CA 0.308 58.451 58.100 0.072 0.000 1.467 145 Y CB 0.519 39.034 38.460 0.092 0.000 1.262 145 Y HN 0.397 nan 8.280 nan 0.000 0.550 146 M N 5.190 124.423 119.600 -0.611 0.000 2.602 146 M HA 0.275 4.763 4.480 0.013 0.000 0.312 146 M C -0.107 175.780 176.300 -0.689 0.000 1.181 146 M CA -0.826 54.062 55.300 -0.687 0.000 0.910 146 M CB 2.117 34.080 32.600 -1.061 0.000 1.723 146 M HN 0.783 nan 8.290 nan 0.000 0.459 147 S N 0.270 115.801 115.700 -0.283 0.000 2.584 147 S HA 0.087 4.565 4.470 0.013 0.000 0.270 147 S C 1.151 175.829 174.600 0.130 0.000 1.346 147 S CA -0.049 58.145 58.200 -0.010 0.000 1.018 147 S CB 0.922 64.201 63.200 0.131 0.000 0.899 147 S HN 0.769 nan 8.310 nan 0.000 0.542 148 S N 1.436 117.216 115.700 0.133 0.000 2.400 148 S HA -0.120 4.358 4.470 0.013 0.000 0.232 148 S C 1.977 176.662 174.600 0.141 0.000 1.025 148 S CA 1.168 59.430 58.200 0.103 0.000 0.993 148 S CB -1.095 62.043 63.200 -0.103 0.000 0.808 148 S HN 0.949 nan 8.310 nan 0.000 0.478 149 A N -0.316 122.581 122.820 0.128 0.000 1.969 149 A HA -0.040 4.288 4.320 0.013 0.000 0.218 149 A C 1.827 179.476 177.584 0.108 0.000 1.169 149 A CA 1.274 53.372 52.037 0.100 0.000 0.635 149 A CB -1.076 17.979 19.000 0.092 0.000 0.810 149 A HN 0.841 nan 8.150 nan 0.000 0.445 150 W N -0.416 120.839 121.300 -0.074 0.000 2.381 150 W HA -0.101 4.566 4.660 0.013 0.000 0.301 150 W C 1.566 177.960 176.519 -0.208 0.000 1.205 150 W CA 1.635 58.870 57.345 -0.183 0.000 1.285 150 W CB -0.305 28.965 29.460 -0.317 0.000 1.133 150 W HN 0.301 nan 8.180 nan 0.000 0.521 151 F N 0.330 120.359 119.950 0.132 0.000 2.293 151 F HA -0.125 4.409 4.527 0.012 0.000 0.300 151 F C 2.267 177.998 175.800 -0.116 0.000 1.086 151 F CA 1.482 59.476 58.000 -0.010 0.000 1.375 151 F CB -0.440 38.601 39.000 0.067 0.000 1.045 151 F HN -0.157 nan 8.300 nan 0.000 0.516 152 E N 0.285 120.528 120.200 0.072 0.000 2.318 152 E HA 0.079 4.437 4.350 0.013 0.000 0.193 152 E C 2.013 178.565 176.600 -0.079 0.000 0.998 152 E CA 0.730 57.132 56.400 0.002 0.000 0.859 152 E CB -0.189 29.522 29.700 0.018 0.000 0.812 152 E HN 0.186 nan 8.360 nan 0.000 0.492 153 A N 0.316 123.047 122.820 -0.149 0.000 2.066 153 A HA 0.003 4.331 4.320 0.013 0.000 0.218 153 A C 0.663 178.067 177.584 -0.299 0.000 1.157 153 A CA 0.609 52.523 52.037 -0.206 0.000 0.670 153 A CB -0.053 18.813 19.000 -0.224 0.000 0.804 153 A HN 0.112 nan 8.150 nan 0.000 0.453 154 N N 0.919 119.370 118.700 -0.415 0.000 2.804 154 N HA 0.236 4.984 4.740 0.013 0.000 0.251 154 N C -1.407 173.957 175.510 -0.243 0.000 1.250 154 N CA -0.276 52.514 53.050 -0.434 0.000 0.820 154 N CB 1.136 39.122 38.487 -0.834 0.000 1.156 154 N HN 0.149 nan 8.380 nan 0.000 0.512 155 K N 1.088 121.407 120.400 -0.134 0.000 2.401 155 K HA 0.056 4.384 4.320 0.013 0.000 0.278 155 K C 0.752 177.331 176.600 -0.035 0.000 1.018 155 K CA 0.099 56.354 56.287 -0.054 0.000 0.981 155 K CB 0.531 33.008 32.500 -0.039 0.000 0.933 155 K HN 0.278 nan 8.250 nan 0.000 0.477 156 E N 0.618 120.827 120.200 0.015 0.000 3.286 156 E HA -0.278 4.079 4.350 0.013 0.000 0.292 156 E C 0.806 177.438 176.600 0.053 0.000 0.928 156 E CA 0.544 56.967 56.400 0.039 0.000 0.982 156 E CB -1.443 28.270 29.700 0.021 0.000 1.500 156 E HN 0.612 nan 8.360 nan 0.000 0.441 157 I N 0.523 121.122 120.570 0.048 0.000 2.286 157 I HA -0.209 3.968 4.170 0.013 0.000 0.248 157 I C 2.265 178.476 176.117 0.157 0.000 1.115 157 I CA 1.431 62.753 61.300 0.037 0.000 1.392 157 I CB -0.066 37.874 38.000 -0.099 0.000 1.065 157 I HN 0.227 nan 8.210 nan 0.000 0.418 158 L N -0.201 121.196 121.223 0.291 0.000 2.093 158 L HA -0.202 4.146 4.340 0.013 0.000 0.208 158 L C 2.340 179.431 176.870 0.369 0.000 1.085 158 L CA 1.368 56.468 54.840 0.433 0.000 0.755 158 L CB -0.625 41.660 42.059 0.377 0.000 0.904 158 L HN 0.149 nan 8.230 nan 0.000 0.435 159 K N -0.450 120.089 120.400 0.232 0.000 2.305 159 K HA -0.039 4.289 4.320 0.013 0.000 0.199 159 K C 2.174 178.853 176.600 0.132 0.000 1.047 159 K CA 0.541 56.947 56.287 0.199 0.000 0.976 159 K CB 0.126 32.714 32.500 0.147 0.000 0.765 159 K HN 0.218 nan 8.250 nan 0.000 0.474 160 R N 0.302 120.848 120.500 0.076 0.000 2.100 160 R HA 0.103 4.451 4.340 0.013 0.000 0.220 160 R C 2.053 178.323 176.300 -0.050 0.000 1.091 160 R CA 0.664 56.770 56.100 0.010 0.000 0.986 160 R CB 0.058 30.346 30.300 -0.019 0.000 0.888 160 R HN 0.069 nan 8.270 nan 0.000 0.444 161 L N -0.755 120.388 121.223 -0.134 0.000 2.162 161 L HA 0.099 4.447 4.340 0.013 0.000 0.205 161 L C 0.037 176.637 176.870 -0.451 0.000 1.086 161 L CA 0.560 55.150 54.840 -0.417 0.000 0.778 161 L CB 0.221 41.804 42.059 -0.794 0.000 0.928 161 L HN 0.033 nan 8.230 nan 0.000 0.446 162 F N 0.549 120.602 119.950 0.171 0.000 2.325 162 F HA 0.387 4.922 4.527 0.012 0.000 0.369 162 F C 0.187 176.188 175.800 0.336 0.000 1.095 162 F CA -0.671 57.501 58.000 0.287 0.000 1.082 162 F CB 0.728 39.921 39.000 0.322 0.000 1.289 162 F HN -0.197 nan 8.300 nan 0.000 0.462 163 R N 4.269 125.009 120.500 0.401 0.000 2.360 163 R HA 0.404 4.751 4.340 0.013 0.000 0.318 163 R C -2.685 173.703 176.300 0.147 0.000 0.950 163 R CA -1.895 54.337 56.100 0.219 0.000 0.837 163 R CB 1.513 31.878 30.300 0.109 0.000 1.165 163 R HN 0.265 nan 8.270 nan 0.000 0.458 164 P HA 0.049 nan 4.420 nan 0.000 0.274 164 P C -0.062 177.090 177.300 -0.246 0.000 1.237 164 P CA -0.249 62.473 63.100 -0.630 0.000 0.793 164 P CB 1.040 31.985 31.700 -1.258 0.000 0.977 165 T N -1.672 112.755 114.554 -0.211 0.000 2.920 165 T HA 0.181 4.539 4.350 0.013 0.000 0.292 165 T C 0.850 175.465 174.700 -0.141 0.000 1.093 165 T CA -0.115 61.922 62.100 -0.106 0.000 0.944 165 T CB -0.447 68.400 68.868 -0.035 0.000 1.605 165 T HN 0.204 nan 8.240 nan 0.000 0.590 166 D N 0.453 120.802 120.400 -0.086 0.000 2.117 166 D HA 0.007 4.655 4.640 0.013 0.000 0.197 166 D C 0.184 176.427 176.300 -0.095 0.000 0.987 166 D CA 1.085 55.038 54.000 -0.078 0.000 0.829 166 D CB -0.411 40.366 40.800 -0.039 0.000 0.961 166 D HN 0.434 nan 8.370 nan 0.000 0.460 167 N N -0.352 118.302 118.700 -0.077 0.000 2.569 167 N HA 0.631 5.378 4.740 0.013 0.000 0.254 167 N C -1.583 173.867 175.510 -0.100 0.000 1.004 167 N CA -0.292 52.726 53.050 -0.052 0.000 0.904 167 N CB 1.838 40.352 38.487 0.046 0.000 1.165 167 N HN 0.161 nan 8.380 nan 0.000 0.513 168 A N 2.235 124.956 122.820 -0.165 0.000 2.488 168 A HA 0.695 5.023 4.320 0.013 0.000 0.298 168 A C -1.207 176.361 177.584 -0.027 0.000 1.044 168 A CA -0.504 51.405 52.037 -0.213 0.000 0.693 168 A CB 0.936 19.645 19.000 -0.483 0.000 1.272 168 A HN 0.528 nan 8.150 nan 0.000 0.402 169 I N 2.007 122.551 120.570 -0.044 0.000 2.433 169 I HA 0.384 4.562 4.170 0.013 0.000 0.292 169 I C -0.996 174.955 176.117 -0.276 0.000 1.001 169 I CA -0.841 60.418 61.300 -0.068 0.000 1.119 169 I CB 1.917 39.851 38.000 -0.110 0.000 1.289 169 I HN 0.588 nan 8.210 nan 0.000 0.438 170 L N 7.374 128.234 121.223 -0.605 0.000 2.272 170 L HA 0.543 4.891 4.340 0.013 0.000 0.289 170 L C -0.602 176.012 176.870 -0.427 0.000 1.032 170 L CA -0.074 54.277 54.840 -0.815 0.000 0.810 170 L CB 1.226 42.463 42.059 -1.370 0.000 1.205 170 L HN 0.627 nan 8.230 nan 0.000 0.422 171 M N 6.306 125.714 119.600 -0.321 0.000 2.181 171 M HA 0.585 5.073 4.480 0.013 0.000 0.323 171 M C -1.902 174.331 176.300 -0.113 0.000 1.004 171 M CA -0.290 54.917 55.300 -0.154 0.000 0.941 171 M CB 0.842 33.405 32.600 -0.062 0.000 1.579 171 M HN 0.570 nan 8.290 nan 0.000 0.427 172 L N 3.027 124.220 121.223 -0.050 0.000 2.371 172 L HA 0.453 4.800 4.340 0.013 0.000 0.262 172 L C -1.103 175.850 176.870 0.139 0.000 1.006 172 L CA -0.961 53.895 54.840 0.027 0.000 0.818 172 L CB 2.363 44.407 42.059 -0.025 0.000 1.354 172 L HN 0.677 nan 8.230 nan 0.000 0.415 173 H N 1.468 120.621 119.070 0.138 0.000 2.572 173 H HA 0.488 5.052 4.556 0.013 0.000 0.248 173 H C -0.986 174.507 175.328 0.274 0.000 1.397 173 H CA -0.200 55.989 56.048 0.234 0.000 1.319 173 H CB 0.584 30.501 29.762 0.259 0.000 1.452 173 H HN 0.436 nan 8.280 nan 0.000 0.535 174 Q N 1.712 121.582 119.800 0.117 0.000 2.456 174 Q HA 0.507 4.855 4.340 0.013 0.000 0.284 174 Q C -0.596 175.422 176.000 0.030 0.000 1.061 174 Q CA -0.693 55.136 55.803 0.044 0.000 0.799 174 Q CB 2.202 30.914 28.738 -0.043 0.000 1.445 174 Q HN 0.719 nan 8.270 nan 0.000 0.411 175 G N 0.495 109.240 108.800 -0.091 0.000 2.325 175 G HA2 0.509 4.477 3.960 0.013 0.000 0.298 175 G HA3 0.509 4.477 3.960 0.013 0.000 0.298 175 G C -0.943 173.973 174.900 0.026 0.000 1.134 175 G CA -0.265 44.835 45.100 0.000 0.000 0.876 175 G HN 0.383 nan 8.290 nan 0.000 0.452 176 V N 3.912 123.844 119.914 0.030 0.000 2.439 176 V HA 0.233 4.361 4.120 0.013 0.000 0.282 176 V C 1.772 177.739 176.094 -0.211 0.000 1.039 176 V CA -0.657 61.596 62.300 -0.079 0.000 0.913 176 V CB 1.358 33.143 31.823 -0.063 0.000 0.983 176 V HN 0.987 nan 8.190 nan 0.000 0.460 177 R N 3.500 123.758 120.500 -0.402 0.000 2.143 177 R HA -0.196 4.152 4.340 0.013 0.000 0.239 177 R C 1.984 177.918 176.300 -0.611 0.000 1.126 177 R CA 2.508 58.030 56.100 -0.962 0.000 0.927 177 R CB -0.035 29.714 30.300 -0.918 0.000 0.860 177 R HN 0.906 nan 8.270 nan 0.000 0.433 178 E N 0.015 119.984 120.200 -0.386 0.000 2.338 178 E HA -0.090 4.268 4.350 0.013 0.000 0.197 178 E C 1.976 178.424 176.600 -0.254 0.000 1.007 178 E CA 0.921 57.162 56.400 -0.265 0.000 0.849 178 E CB -0.071 29.527 29.700 -0.170 0.000 0.774 178 E HN 0.316 nan 8.360 nan 0.000 0.506 179 V N 1.259 120.981 119.914 -0.320 0.000 2.379 179 V HA -0.141 3.987 4.120 0.013 0.000 0.243 179 V C 2.404 178.234 176.094 -0.441 0.000 1.035 179 V CA 1.525 63.509 62.300 -0.526 0.000 1.035 179 V CB -0.386 31.091 31.823 -0.576 0.000 0.673 179 V HN 0.203 nan 8.190 nan 0.000 0.457 180 S N -0.301 115.218 115.700 -0.302 0.000 2.356 180 S HA -0.256 4.222 4.470 0.013 0.000 0.223 180 S C 2.000 176.523 174.600 -0.128 0.000 1.032 180 S CA 1.873 59.977 58.200 -0.160 0.000 1.005 180 S CB -0.282 62.938 63.200 0.033 0.000 0.867 180 S HN 0.692 nan 8.310 nan 0.000 0.449 181 E N 1.110 121.199 120.200 -0.186 0.000 2.085 181 E HA -0.176 4.182 4.350 0.013 0.000 0.194 181 E C 2.089 178.631 176.600 -0.098 0.000 0.994 181 E CA 1.059 57.376 56.400 -0.137 0.000 0.801 181 E CB -0.244 29.333 29.700 -0.206 0.000 0.743 181 E HN 0.486 nan 8.360 nan 0.000 0.453 182 A N 0.761 123.505 122.820 -0.126 0.000 2.070 182 A HA -0.127 4.201 4.320 0.013 0.000 0.220 182 A C 1.877 179.430 177.584 -0.051 0.000 1.159 182 A CA 1.137 53.130 52.037 -0.073 0.000 0.656 182 A CB -0.216 18.750 19.000 -0.058 0.000 0.800 182 A HN 0.153 nan 8.150 nan 0.000 0.453 183 R N -1.920 118.529 120.500 -0.084 0.000 2.468 183 R HA 0.266 4.614 4.340 0.013 0.000 0.280 183 R C 1.277 177.566 176.300 -0.018 0.000 0.963 183 R CA 0.476 56.540 56.100 -0.060 0.000 1.083 183 R CB 0.195 30.421 30.300 -0.123 0.000 1.200 183 R HN 0.604 nan 8.270 nan 0.000 0.541 184 G N 1.487 110.285 108.800 -0.003 0.000 2.284 184 G HA2 -0.374 3.594 3.960 0.013 0.000 0.261 184 G HA3 -0.374 3.594 3.960 0.013 0.000 0.261 184 G C 0.200 175.133 174.900 0.055 0.000 0.997 184 G CA 0.533 45.652 45.100 0.031 0.000 0.621 184 G HN 0.468 nan 8.290 nan 0.000 0.534 185 E N 1.407 121.634 120.200 0.045 0.000 2.408 185 E HA 0.338 4.696 4.350 0.013 0.000 0.259 185 E C 0.190 176.871 176.600 0.135 0.000 1.110 185 E CA 0.469 56.922 56.400 0.088 0.000 0.929 185 E CB 0.205 29.937 29.700 0.053 0.000 0.971 185 E HN 0.447 nan 8.360 nan 0.000 0.438 186 D N 2.846 123.371 120.400 0.208 0.000 2.865 186 D HA 0.007 4.655 4.640 0.013 0.000 0.347 186 D C -1.016 175.476 176.300 0.320 0.000 1.498 186 D CA -0.306 53.868 54.000 0.290 0.000 0.787 186 D CB -0.620 40.320 40.800 0.234 0.000 1.190 186 D HN 0.293 nan 8.370 nan 0.000 0.445 187 Y N 1.638 122.033 120.300 0.157 0.000 2.478 187 Y HA 0.387 4.947 4.550 0.016 0.000 0.329 187 Y C -1.002 174.978 175.900 0.134 0.000 0.967 187 Y CA -1.062 57.088 58.100 0.083 0.000 1.255 187 Y CB 0.544 39.077 38.460 0.121 0.000 1.103 187 Y HN 0.020 nan 8.280 nan 0.000 0.497 188 F N 0.959 120.698 119.950 -0.351 0.000 2.588 188 F HA 0.681 5.217 4.527 0.015 0.000 0.314 188 F C -0.165 175.388 175.800 -0.410 0.000 1.069 188 F CA -1.067 56.752 58.000 -0.301 0.000 0.931 188 F CB 1.699 40.571 39.000 -0.213 0.000 1.260 188 F HN 0.113 nan 8.300 nan 0.000 0.465 189 E N 1.639 121.711 120.200 -0.213 0.000 2.453 189 E HA 0.324 4.682 4.350 0.013 0.000 0.211 189 E C -0.124 176.301 176.600 -0.291 0.000 0.897 189 E CA 0.391 56.620 56.400 -0.285 0.000 1.063 189 E CB 0.988 30.552 29.700 -0.227 0.000 1.080 189 E HN 0.656 nan 8.360 nan 0.000 0.512 190 I N -3.471 116.960 120.570 -0.232 0.000 3.264 190 I HA 0.818 4.996 4.170 0.013 0.000 0.315 190 I C 0.165 176.200 176.117 -0.137 0.000 1.154 190 I CA -1.624 59.511 61.300 -0.274 0.000 0.962 190 I CB 1.898 39.585 38.000 -0.522 0.000 1.265 190 I HN -0.100 nan 8.210 nan 0.000 0.463 191 G N 0.664 109.354 108.800 -0.183 0.000 2.644 191 G HA2 0.534 4.502 3.960 0.013 0.000 0.307 191 G HA3 0.534 4.502 3.960 0.013 0.000 0.307 191 G C 0.194 174.931 174.900 -0.273 0.000 1.250 191 G CA -0.931 44.038 45.100 -0.219 0.000 0.996 191 G HN 0.739 nan 8.290 nan 0.000 0.489 192 L N 0.289 121.330 121.223 -0.302 0.000 2.083 192 L HA -0.049 4.299 4.340 0.013 0.000 0.209 192 L C 2.962 179.482 176.870 -0.585 0.000 1.083 192 L CA 1.539 56.081 54.840 -0.497 0.000 0.752 192 L CB -0.305 41.533 42.059 -0.368 0.000 0.899 192 L HN 0.715 nan 8.230 nan 0.000 0.433 193 G N -0.728 107.934 108.800 -0.230 0.000 2.470 193 G HA2 -0.231 3.737 3.960 0.013 0.000 0.220 193 G HA3 -0.231 3.737 3.960 0.013 0.000 0.220 193 G C 1.041 175.910 174.900 -0.053 0.000 1.121 193 G CA 0.644 45.715 45.100 -0.049 0.000 0.766 193 G HN 0.345 nan 8.290 nan 0.000 0.553 194 D N -0.020 120.303 120.400 -0.129 0.000 2.224 194 D HA 0.004 4.652 4.640 0.013 0.000 0.205 194 D C 0.943 177.215 176.300 -0.046 0.000 0.965 194 D CA 0.046 54.003 54.000 -0.071 0.000 0.852 194 D CB -0.035 40.699 40.800 -0.110 0.000 0.947 194 D HN 0.102 nan 8.370 nan 0.000 0.494 195 L N 2.762 123.870 121.223 -0.192 0.000 2.490 195 L HA 0.114 4.461 4.340 0.013 0.000 0.274 195 L C -1.928 175.040 176.870 0.163 0.000 1.201 195 L CA -1.136 53.622 54.840 -0.136 0.000 0.869 195 L CB -0.239 41.470 42.059 -0.583 0.000 1.123 195 L HN -0.096 nan 8.230 nan 0.000 0.484 196 P HA 0.126 nan 4.420 nan 0.000 0.275 196 P C -0.652 176.992 177.300 0.573 0.000 1.227 196 P CA -0.462 62.890 63.100 0.420 0.000 0.781 196 P CB 0.718 32.710 31.700 0.487 0.000 0.906 197 E N 0.536 120.974 120.200 0.397 0.000 2.345 197 E HA 0.403 4.761 4.350 0.013 0.000 0.259 197 E C 0.972 177.713 176.600 0.236 0.000 1.117 197 E CA -0.182 56.400 56.400 0.303 0.000 0.913 197 E CB 0.217 29.960 29.700 0.072 0.000 1.057 197 E HN 0.767 nan 8.360 nan 0.000 0.432 198 G N 0.661 109.556 108.800 0.158 0.000 2.218 198 G HA2 -0.251 3.717 3.960 0.013 0.000 0.216 198 G HA3 -0.251 3.717 3.960 0.013 0.000 0.216 198 G C -0.349 174.457 174.900 -0.156 0.000 0.994 198 G CA -0.391 44.691 45.100 -0.031 0.000 0.637 198 G HN 0.434 nan 8.290 nan 0.000 0.505 199 Y N 0.221 120.475 120.300 -0.076 0.000 2.336 199 Y HA 0.542 5.100 4.550 0.014 0.000 0.331 199 Y C 1.901 177.597 175.900 -0.340 0.000 1.211 199 Y CA -0.019 57.871 58.100 -0.351 0.000 1.346 199 Y CB 0.847 38.843 38.460 -0.772 0.000 1.271 199 Y HN 0.014 nan 8.280 nan 0.000 0.538 200 L N 2.117 123.208 121.223 -0.220 0.000 2.509 200 L HA 0.028 4.376 4.340 0.013 0.000 0.222 200 L C -0.675 176.141 176.870 -0.091 0.000 1.123 200 L CA 0.461 55.088 54.840 -0.355 0.000 0.856 200 L CB 0.059 41.564 42.059 -0.924 0.000 0.985 200 L HN 0.585 nan 8.230 nan 0.000 0.456 201 Y N -1.349 118.836 120.300 -0.192 0.000 2.521 201 Y HA 0.335 4.893 4.550 0.013 0.000 0.328 201 Y C -1.531 174.198 175.900 -0.284 0.000 1.151 201 Y CA -1.246 56.850 58.100 -0.008 0.000 1.054 201 Y CB 1.262 39.900 38.460 0.297 0.000 1.338 201 Y HN -0.147 nan 8.280 nan 0.000 0.453 202 Y N 4.188 124.244 120.300 -0.406 0.000 2.575 202 Y HA 0.669 5.226 4.550 0.013 0.000 0.326 202 Y C 0.014 175.647 175.900 -0.443 0.000 0.979 202 Y CA -0.797 57.098 58.100 -0.342 0.000 1.286 202 Y CB 1.456 39.754 38.460 -0.271 0.000 1.093 202 Y HN 0.713 nan 8.280 nan 0.000 0.501 203 A N 5.949 128.674 122.820 -0.159 0.000 2.506 203 A HA 0.633 4.961 4.320 0.013 0.000 0.320 203 A C -0.504 177.060 177.584 -0.034 0.000 1.424 203 A CA -0.343 51.594 52.037 -0.167 0.000 1.044 203 A CB -0.353 18.503 19.000 -0.239 0.000 1.140 203 A HN 0.782 nan 8.150 nan 0.000 0.538 204 L N 1.832 123.044 121.223 -0.018 0.000 2.331 204 L HA 0.892 5.240 4.340 0.013 0.000 0.268 204 L C 0.726 177.602 176.870 0.009 0.000 1.015 204 L CA -0.776 53.951 54.840 -0.189 0.000 0.807 204 L CB 2.063 43.660 42.059 -0.770 0.000 1.293 204 L HN 0.678 nan 8.230 nan 0.000 0.451 205 G N -1.883 106.955 108.800 0.062 0.000 2.690 205 G HA2 0.546 4.514 3.960 0.013 0.000 0.291 205 G HA3 0.546 4.514 3.960 0.013 0.000 0.291 205 G C -0.889 173.988 174.900 -0.039 0.000 1.403 205 G CA 0.125 45.324 45.100 0.165 0.000 0.864 205 G HN 0.837 nan 8.290 nan 0.000 0.480 206 H N -0.673 118.267 119.070 -0.218 0.000 4.236 206 H HA -0.181 4.383 4.556 0.012 0.000 0.113 206 H C 0.159 175.393 175.328 -0.156 0.000 0.629 206 H CA 0.277 56.149 56.048 -0.293 0.000 0.834 206 H CB -1.406 28.189 29.762 -0.280 0.000 0.389 206 H HN 0.546 nan 8.280 nan 0.000 0.736 207 I N 4.673 125.088 120.570 -0.258 0.000 2.741 207 I HA -0.000 4.177 4.170 0.013 0.000 0.288 207 I C 2.038 177.968 176.117 -0.312 0.000 1.192 207 I CA 1.251 62.264 61.300 -0.478 0.000 1.426 207 I CB 0.722 38.176 38.000 -0.911 0.000 1.367 207 I HN 0.584 nan 8.210 nan 0.000 0.563 208 H N 5.624 124.500 119.070 -0.324 0.000 2.544 208 H HA 0.201 4.765 4.556 0.014 0.000 0.269 208 H C -0.097 175.171 175.328 -0.101 0.000 0.970 208 H CA 0.030 55.922 56.048 -0.260 0.000 1.219 208 H CB 0.129 29.596 29.762 -0.492 0.000 1.421 208 H HN 0.427 nan 8.280 nan 0.000 0.555 209 K N 2.575 122.783 120.400 -0.320 0.000 2.185 209 K HA 0.221 4.549 4.320 0.013 0.000 0.269 209 K C 0.012 176.594 176.600 -0.030 0.000 0.987 209 K CA -0.822 55.385 56.287 -0.134 0.000 0.865 209 K CB 1.950 34.333 32.500 -0.195 0.000 1.090 209 K HN 0.327 nan 8.250 nan 0.000 0.450 210 R N 1.665 122.174 120.500 0.014 0.000 2.523 210 R HA -0.045 4.303 4.340 0.013 0.000 0.281 210 R C -0.979 175.395 176.300 0.123 0.000 0.969 210 R CA 0.312 56.454 56.100 0.070 0.000 1.093 210 R CB 0.039 30.172 30.300 -0.278 0.000 0.917 210 R HN 0.599 nan 8.270 nan 0.000 0.408 211 Y N 1.230 121.594 120.300 0.105 0.000 2.479 211 Y HA 0.253 4.811 4.550 0.014 0.000 0.338 211 Y C -1.515 174.443 175.900 0.096 0.000 1.055 211 Y CA -0.940 57.206 58.100 0.076 0.000 1.023 211 Y CB 2.230 40.725 38.460 0.059 0.000 1.287 211 Y HN 0.856 nan 8.280 nan 0.000 0.447 212 E N 3.421 123.404 120.200 -0.362 0.000 2.241 212 E HA 0.564 4.921 4.350 0.013 0.000 0.263 212 E C -1.210 175.185 176.600 -0.342 0.000 0.882 212 E CA -0.969 55.286 56.400 -0.240 0.000 0.769 212 E CB 2.644 32.239 29.700 -0.174 0.000 1.185 212 E HN 0.522 nan 8.360 nan 0.000 0.415 213 T N 0.957 115.450 114.554 -0.102 0.000 2.604 213 T HA 0.591 4.949 4.350 0.013 0.000 0.267 213 T C -1.107 173.584 174.700 -0.015 0.000 0.923 213 T CA -0.573 61.505 62.100 -0.037 0.000 1.077 213 T CB 1.832 70.786 68.868 0.143 0.000 1.392 213 T HN 0.364 nan 8.240 nan 0.000 0.531 214 S N -0.413 115.296 115.700 0.015 0.000 2.549 214 S HA 0.753 5.231 4.470 0.013 0.000 0.280 214 S C -2.227 172.418 174.600 0.075 0.000 1.109 214 S CA -0.511 57.705 58.200 0.027 0.000 0.905 214 S CB 1.331 64.540 63.200 0.014 0.000 1.081 214 S HN 0.647 nan 8.310 nan 0.000 0.477 215 Y N 2.156 122.386 120.300 -0.117 0.000 2.436 215 Y HA 0.456 5.014 4.550 0.014 0.000 0.327 215 Y C 0.238 176.088 175.900 -0.084 0.000 1.138 215 Y CA 0.122 58.115 58.100 -0.178 0.000 1.042 215 Y CB 1.644 39.865 38.460 -0.398 0.000 1.302 215 Y HN 0.832 nan 8.280 nan 0.000 0.439 216 S N 3.670 119.042 115.700 -0.548 0.000 3.521 216 S HA -0.195 4.283 4.470 0.013 0.000 0.328 216 S C 1.093 175.642 174.600 -0.084 0.000 1.165 216 S CA 2.106 60.109 58.200 -0.327 0.000 0.941 216 S CB -1.726 61.347 63.200 -0.212 0.000 0.951 216 S HN 2.568 nan 8.310 nan 0.000 0.539 217 G N -1.390 107.373 108.800 -0.062 0.000 2.179 217 G HA2 -0.260 3.708 3.960 0.013 0.000 0.260 217 G HA3 -0.260 3.708 3.960 0.013 0.000 0.260 217 G C 0.030 174.953 174.900 0.039 0.000 0.977 217 G CA 0.525 45.617 45.100 -0.012 0.000 0.641 217 G HN 1.345 nan 8.290 nan 0.000 0.533 218 S N 1.020 116.780 115.700 0.099 0.000 2.568 218 S HA 0.719 5.196 4.470 0.013 0.000 0.302 218 S C -2.671 172.020 174.600 0.151 0.000 1.082 218 S CA -1.198 57.098 58.200 0.160 0.000 1.009 218 S CB 2.626 65.981 63.200 0.259 0.000 1.069 218 S HN 0.115 nan 8.310 nan 0.000 0.500 219 P HA 0.237 nan 4.420 nan 0.000 0.271 219 P C -1.274 175.952 177.300 -0.124 0.000 1.216 219 P CA -0.269 62.821 63.100 -0.018 0.000 0.776 219 P CB 0.402 32.099 31.700 -0.005 0.000 0.881 220 V N 4.760 124.599 119.914 -0.124 0.000 2.378 220 V HA 0.329 4.456 4.120 0.013 0.000 0.288 220 V C -0.072 175.914 176.094 -0.179 0.000 1.016 220 V CA -0.482 61.720 62.300 -0.164 0.000 0.840 220 V CB 1.923 33.666 31.823 -0.134 0.000 0.994 220 V HN 0.223 nan 8.190 nan 0.000 0.431 221 V N 5.655 125.411 119.914 -0.262 0.000 2.531 221 V HA 0.477 4.604 4.120 0.013 0.000 0.301 221 V C -1.266 174.765 176.094 -0.105 0.000 1.034 221 V CA -0.777 61.418 62.300 -0.175 0.000 0.865 221 V CB 2.000 33.689 31.823 -0.222 0.000 0.995 221 V HN 0.752 nan 8.190 nan 0.000 0.424 222 Y N 6.635 126.994 120.300 0.099 0.000 2.342 222 Y HA 0.388 4.945 4.550 0.013 0.000 0.338 222 Y C -1.461 174.549 175.900 0.183 0.000 0.965 222 Y CA -1.998 56.176 58.100 0.123 0.000 1.159 222 Y CB 2.101 40.627 38.460 0.109 0.000 1.157 222 Y HN 0.469 nan 8.280 nan 0.000 0.486 223 P HA 0.084 nan 4.420 nan 0.000 0.231 223 P C 0.592 178.125 177.300 0.387 0.000 1.168 223 P CA 1.254 64.626 63.100 0.453 0.000 0.779 223 P CB 0.684 32.499 31.700 0.190 0.000 0.844 224 G N 0.554 109.518 108.800 0.274 0.000 2.828 224 G HA2 -0.127 3.840 3.960 0.013 0.000 0.463 224 G HA3 -0.127 3.840 3.960 0.013 0.000 0.463 224 G C -0.205 174.801 174.900 0.177 0.000 1.394 224 G CA -0.237 44.976 45.100 0.188 0.000 0.862 224 G HN 0.433 nan 8.290 nan 0.000 0.540 225 S N -0.809 114.981 115.700 0.150 0.000 2.593 225 S HA 0.521 4.999 4.470 0.013 0.000 0.269 225 S C 1.720 176.393 174.600 0.123 0.000 1.334 225 S CA -0.014 58.283 58.200 0.162 0.000 1.015 225 S CB 1.458 64.778 63.200 0.200 0.000 0.912 225 S HN 0.918 nan 8.310 nan 0.000 0.541 226 L N -0.080 121.194 121.223 0.084 0.000 2.179 226 L HA 0.126 4.474 4.340 0.013 0.000 0.208 226 L C 1.120 177.920 176.870 -0.117 0.000 1.096 226 L CA 0.940 55.787 54.840 0.012 0.000 0.779 226 L CB -0.217 41.848 42.059 0.010 0.000 0.922 226 L HN 0.657 nan 8.230 nan 0.000 0.443 227 E N 0.100 120.153 120.200 -0.244 0.000 2.232 227 E HA 0.324 4.681 4.350 0.013 0.000 0.264 227 E C -0.400 176.012 176.600 -0.312 0.000 0.973 227 E CA -0.665 55.453 56.400 -0.469 0.000 0.849 227 E CB 1.153 30.138 29.700 -1.192 0.000 1.198 227 E HN 0.078 nan 8.360 nan 0.000 0.407 228 R N 1.130 121.315 120.500 -0.526 0.000 2.401 228 R HA 0.050 4.398 4.340 0.013 0.000 0.299 228 R C 1.012 177.020 176.300 -0.487 0.000 1.064 228 R CA -0.129 55.583 56.100 -0.647 0.000 1.000 228 R CB 1.110 30.619 30.300 -1.319 0.000 0.973 228 R HN 0.642 nan 8.270 nan 0.000 0.438 229 W N 3.855 124.924 121.300 -0.384 0.000 2.444 229 W HA -0.117 4.551 4.660 0.013 0.000 0.308 229 W C -0.311 176.116 176.519 -0.154 0.000 1.183 229 W CA 1.608 58.778 57.345 -0.292 0.000 1.340 229 W CB 0.424 29.494 29.460 -0.650 0.000 1.138 229 W HN 0.691 nan 8.180 nan 0.000 0.510 230 D N -3.328 117.070 120.400 -0.004 0.000 2.895 230 D HA 0.166 4.814 4.640 0.013 0.000 0.320 230 D C -0.012 176.479 176.300 0.319 0.000 1.249 230 D CA -0.674 53.405 54.000 0.133 0.000 0.997 230 D CB -0.296 40.574 40.800 0.117 0.000 1.430 230 D HN -0.173 nan 8.370 nan 0.000 0.558 231 F N -0.209 120.042 119.950 0.502 0.000 2.811 231 F HA 0.308 4.842 4.527 0.011 0.000 0.301 231 F C 2.234 178.319 175.800 0.474 0.000 1.151 231 F CA 0.391 58.681 58.000 0.483 0.000 1.412 231 F CB 0.426 39.618 39.000 0.320 0.000 1.113 231 F HN 0.523 nan 8.300 nan 0.000 0.579 232 G N -1.402 107.704 108.800 0.509 0.000 2.623 232 G HA2 -0.158 3.810 3.960 0.013 0.000 0.214 232 G HA3 -0.158 3.810 3.960 0.013 0.000 0.214 232 G C 0.735 175.727 174.900 0.153 0.000 1.138 232 G CA 0.221 45.557 45.100 0.392 0.000 0.794 232 G HN 0.120 nan 8.290 nan 0.000 0.535 233 D N 0.333 120.855 120.400 0.204 0.000 3.072 233 D HA 0.163 4.811 4.640 0.013 0.000 0.250 233 D C 0.133 176.454 176.300 0.035 0.000 1.304 233 D CA -1.000 53.035 54.000 0.060 0.000 0.861 233 D CB -0.565 40.317 40.800 0.137 0.000 1.062 233 D HN 0.402 nan 8.370 nan 0.000 0.481 234 Y N -1.243 119.195 120.300 0.230 0.000 2.426 234 Y HA 0.271 4.828 4.550 0.012 0.000 0.344 234 Y C 1.484 177.466 175.900 0.137 0.000 1.256 234 Y CA -0.563 57.684 58.100 0.246 0.000 1.451 234 Y CB 0.624 39.226 38.460 0.237 0.000 1.342 234 Y HN -0.116 nan 8.280 nan 0.000 0.600 235 E N 0.729 121.143 120.200 0.356 0.000 2.140 235 E HA 0.064 4.421 4.350 0.013 0.000 0.191 235 E C -0.670 176.037 176.600 0.178 0.000 0.973 235 E CA 0.641 57.171 56.400 0.216 0.000 0.829 235 E CB 0.537 30.340 29.700 0.172 0.000 0.781 235 E HN 0.534 nan 8.360 nan 0.000 0.466 236 V N 0.237 120.202 119.914 0.084 0.000 3.049 236 V HA 0.471 4.598 4.120 0.013 0.000 0.309 236 V C -1.530 174.283 176.094 -0.469 0.000 1.148 236 V CA -0.853 61.263 62.300 -0.308 0.000 0.990 236 V CB 2.224 33.670 31.823 -0.628 0.000 1.039 236 V HN 0.073 nan 8.190 nan 0.000 0.430 237 R N 3.909 123.985 120.500 -0.707 0.000 2.483 237 R HA 0.504 4.852 4.340 0.013 0.000 0.303 237 R C -2.092 173.895 176.300 -0.522 0.000 0.987 237 R CA -0.466 55.196 56.100 -0.729 0.000 0.881 237 R CB 1.525 31.200 30.300 -1.043 0.000 1.177 237 R HN 0.772 nan 8.270 nan 0.000 0.451 238 Y N 2.902 123.140 120.300 -0.104 0.000 2.328 238 Y HA 0.238 4.795 4.550 0.013 0.000 0.337 238 Y C 0.117 176.147 175.900 0.216 0.000 1.008 238 Y CA -0.473 57.675 58.100 0.080 0.000 1.129 238 Y CB 1.669 40.120 38.460 -0.016 0.000 1.185 238 Y HN 0.459 nan 8.280 nan 0.000 0.476 239 E N 4.168 124.623 120.200 0.426 0.000 2.502 239 E HA 0.095 4.453 4.350 0.013 0.000 0.261 239 E C -1.507 175.258 176.600 0.274 0.000 0.974 239 E CA -0.758 55.826 56.400 0.306 0.000 0.795 239 E CB 0.784 30.580 29.700 0.160 0.000 1.385 239 E HN 0.618 nan 8.360 nan 0.000 0.400 240 W N 5.099 126.330 121.300 -0.115 0.000 2.376 240 W HA 0.341 5.008 4.660 0.013 0.000 0.322 240 W C -0.425 175.974 176.519 -0.201 0.000 1.160 240 W CA -0.828 56.309 57.345 -0.347 0.000 1.218 240 W CB 0.701 29.513 29.460 -1.081 0.000 1.205 240 W HN 0.515 nan 8.180 nan 0.000 0.559 241 D N 1.324 121.480 120.400 -0.406 0.000 2.525 241 D HA 0.251 4.899 4.640 0.013 0.000 0.229 241 D C 1.324 177.194 176.300 -0.716 0.000 1.202 241 D CA 0.028 53.754 54.000 -0.458 0.000 0.828 241 D CB -0.124 40.547 40.800 -0.214 0.000 1.008 241 D HN 0.837 nan 8.370 nan 0.000 0.493 242 G N 0.482 108.383 108.800 -1.497 0.000 2.213 242 G HA2 -0.256 3.712 3.960 0.013 0.000 0.236 242 G HA3 -0.256 3.712 3.960 0.013 0.000 0.236 242 G C 0.734 174.986 174.900 -1.080 0.000 0.991 242 G CA 0.286 44.497 45.100 -1.482 0.000 0.629 242 G HN 0.368 nan 8.290 nan 0.000 0.517 243 I N -0.535 119.664 120.570 -0.618 0.000 3.518 243 I HA 0.409 4.587 4.170 0.013 0.000 0.260 243 I C 0.894 177.126 176.117 0.192 0.000 1.148 243 I CA 1.093 62.321 61.300 -0.119 0.000 1.440 243 I CB 0.296 38.248 38.000 -0.080 0.000 1.485 243 I HN 0.180 nan 8.210 nan 0.000 0.456 244 K N 0.049 120.557 120.400 0.180 0.000 2.527 244 K HA 0.373 4.701 4.320 0.013 0.000 0.260 244 K C -1.527 175.210 176.600 0.229 0.000 0.937 244 K CA -0.584 55.850 56.287 0.245 0.000 0.826 244 K CB 2.231 34.830 32.500 0.164 0.000 1.359 244 K HN -0.240 nan 8.250 nan 0.000 0.434 245 F N 3.414 123.524 119.950 0.268 0.000 2.490 245 F HA 0.154 4.688 4.527 0.013 0.000 0.357 245 F C 0.549 176.487 175.800 0.229 0.000 1.166 245 F CA 0.123 58.270 58.000 0.245 0.000 1.116 245 F CB 0.380 39.421 39.000 0.069 0.000 1.171 245 F HN 0.150 nan 8.300 nan 0.000 0.576 246 K N 3.706 124.305 120.400 0.332 0.000 2.368 246 K HA 0.120 4.448 4.320 0.013 0.000 0.282 246 K C 0.154 176.904 176.600 0.250 0.000 1.035 246 K CA -0.149 56.283 56.287 0.242 0.000 0.973 246 K CB 0.686 33.279 32.500 0.155 0.000 0.957 246 K HN 0.587 nan 8.250 nan 0.000 0.474 247 E N 1.778 122.098 120.200 0.200 0.000 2.280 247 E HA 0.297 4.655 4.350 0.013 0.000 0.264 247 E C -0.293 176.334 176.600 0.046 0.000 1.064 247 E CA -0.737 55.710 56.400 0.078 0.000 0.900 247 E CB 1.069 30.819 29.700 0.083 0.000 1.123 247 E HN 0.158 nan 8.360 nan 0.000 0.418 248 R N 2.370 122.822 120.500 -0.080 0.000 2.912 248 R HA 0.143 4.491 4.340 0.013 0.000 0.278 248 R C -1.885 174.454 176.300 0.064 0.000 1.533 248 R CA -0.433 55.696 56.100 0.048 0.000 1.061 248 R CB 0.221 30.534 30.300 0.022 0.000 1.313 248 R HN 0.517 nan 8.270 nan 0.000 0.443 249 Y N 0.396 120.768 120.300 0.119 0.000 2.359 249 Y HA 0.380 4.938 4.550 0.013 0.000 0.330 249 Y C 1.536 177.555 175.900 0.200 0.000 1.143 249 Y CA 0.906 59.089 58.100 0.139 0.000 1.318 249 Y CB 1.211 39.717 38.460 0.075 0.000 1.234 249 Y HN 0.597 nan 8.280 nan 0.000 0.522 250 G N 1.377 110.370 108.800 0.322 0.000 2.535 250 G HA2 0.476 4.444 3.960 0.013 0.000 0.303 250 G HA3 0.476 4.444 3.960 0.013 0.000 0.303 250 G C -0.512 174.422 174.900 0.058 0.000 1.237 250 G CA -0.720 44.426 45.100 0.076 0.000 0.986 250 G HN 0.705 nan 8.290 nan 0.000 0.494 251 V N -1.189 118.702 119.914 -0.037 0.000 3.051 251 V HA 0.354 4.481 4.120 0.013 0.000 0.306 251 V C 0.228 176.320 176.094 -0.002 0.000 1.083 251 V CA -1.174 61.104 62.300 -0.038 0.000 1.104 251 V CB 0.762 32.534 31.823 -0.085 0.000 1.027 251 V HN 0.546 nan 8.190 nan 0.000 0.483 252 N N 1.795 120.494 118.700 -0.001 0.000 2.483 252 N HA 0.395 5.143 4.740 0.013 0.000 0.269 252 N C -0.544 175.065 175.510 0.165 0.000 1.209 252 N CA -0.503 52.601 53.050 0.091 0.000 0.969 252 N CB 0.561 39.146 38.487 0.163 0.000 1.173 252 N HN 0.685 nan 8.380 nan 0.000 0.475 253 K N 0.789 121.304 120.400 0.191 0.000 2.207 253 K HA 0.774 5.102 4.320 0.013 0.000 0.255 253 K C 0.197 176.912 176.600 0.192 0.000 0.941 253 K CA -0.789 55.622 56.287 0.208 0.000 0.825 253 K CB 1.575 34.104 32.500 0.049 0.000 1.119 253 K HN 0.773 nan 8.250 nan 0.000 0.430 254 G N 1.259 110.175 108.800 0.193 0.000 2.452 254 G HA2 0.384 4.352 3.960 0.013 0.000 0.224 254 G HA3 0.384 4.352 3.960 0.013 0.000 0.224 254 G C -1.692 173.174 174.900 -0.056 0.000 1.208 254 G CA -0.672 44.348 45.100 -0.133 0.000 0.946 254 G HN 0.480 nan 8.290 nan 0.000 0.481 255 F N -1.991 117.583 119.950 -0.627 0.000 2.726 255 F HA 0.863 5.398 4.527 0.013 0.000 0.324 255 F C -1.754 173.761 175.800 -0.476 0.000 1.140 255 F CA -1.844 55.966 58.000 -0.317 0.000 0.964 255 F CB 1.417 40.348 39.000 -0.116 0.000 1.399 255 F HN 0.456 nan 8.300 nan 0.000 0.491 256 Y N 2.179 122.424 120.300 -0.093 0.000 2.331 256 Y HA 0.530 5.087 4.550 0.013 0.000 0.338 256 Y C -0.201 175.582 175.900 -0.194 0.000 0.992 256 Y CA -0.927 57.094 58.100 -0.133 0.000 1.121 256 Y CB 1.475 40.018 38.460 0.138 0.000 1.184 256 Y HN 0.287 nan 8.280 nan 0.000 0.469 257 I N 5.262 125.693 120.570 -0.231 0.000 2.315 257 I HA 0.229 4.407 4.170 0.013 0.000 0.291 257 I C -0.611 175.333 176.117 -0.288 0.000 1.006 257 I CA -0.617 60.529 61.300 -0.256 0.000 1.265 257 I CB 1.050 38.877 38.000 -0.289 0.000 1.387 257 I HN 0.259 nan 8.210 nan 0.000 0.475 258 V N 6.675 126.232 119.914 -0.596 0.000 2.334 258 V HA 0.350 4.478 4.120 0.013 0.000 0.281 258 V C 0.097 175.752 176.094 -0.733 0.000 1.016 258 V CA -0.676 61.164 62.300 -0.767 0.000 0.832 258 V CB 1.672 32.617 31.823 -1.463 0.000 0.999 258 V HN 0.700 nan 8.190 nan 0.000 0.439 259 E N 3.433 123.390 120.200 -0.405 0.000 2.176 259 E HA 0.350 4.708 4.350 0.013 0.000 0.267 259 E C -0.623 175.847 176.600 -0.217 0.000 0.893 259 E CA -0.554 55.664 56.400 -0.303 0.000 0.761 259 E CB 1.018 30.603 29.700 -0.193 0.000 1.133 259 E HN 0.738 nan 8.360 nan 0.000 0.409 260 D N 4.030 124.292 120.400 -0.231 0.000 2.751 260 D HA -0.251 4.397 4.640 0.013 0.000 0.233 260 D C -0.262 176.081 176.300 0.072 0.000 1.149 260 D CA 1.377 55.325 54.000 -0.087 0.000 0.682 260 D CB -1.434 39.379 40.800 0.021 0.000 1.068 260 D HN 0.680 nan 8.370 nan 0.000 0.429 261 F N -3.086 116.871 119.950 0.011 0.000 3.006 261 F HA -0.297 4.238 4.527 0.013 0.000 0.289 261 F C 1.215 177.062 175.800 0.078 0.000 0.772 261 F CA 0.882 58.923 58.000 0.069 0.000 1.162 261 F CB -0.861 38.236 39.000 0.161 0.000 1.382 261 F HN 0.036 nan 8.300 nan 0.000 0.406 262 K N 2.302 122.758 120.400 0.093 0.000 2.299 262 K HA 0.310 4.638 4.320 0.013 0.000 0.268 262 K C -2.499 174.121 176.600 0.034 0.000 1.075 262 K CA -1.704 54.632 56.287 0.083 0.000 0.936 262 K CB 1.014 33.542 32.500 0.047 0.000 1.228 262 K HN -0.121 nan 8.250 nan 0.000 0.454 263 P HA 0.217 nan 4.420 nan 0.000 0.276 263 P C -0.810 176.623 177.300 0.222 0.000 1.230 263 P CA -0.257 62.938 63.100 0.157 0.000 0.776 263 P CB 0.953 32.761 31.700 0.180 0.000 0.888 264 R N 2.902 123.537 120.500 0.225 0.000 2.575 264 R HA 0.449 4.797 4.340 0.013 0.000 0.293 264 R C -1.318 174.980 176.300 -0.004 0.000 0.983 264 R CA -0.865 55.306 56.100 0.118 0.000 0.887 264 R CB 1.019 31.301 30.300 -0.031 0.000 1.184 264 R HN 0.282 nan 8.270 nan 0.000 0.445 265 F N 4.798 124.568 119.950 -0.302 0.000 2.438 265 F HA 0.312 4.847 4.527 0.013 0.000 0.356 265 F C -0.652 174.854 175.800 -0.490 0.000 1.099 265 F CA -0.165 57.424 58.000 -0.684 0.000 1.185 265 F CB 1.135 39.752 39.000 -0.640 0.000 1.115 265 F HN 0.132 nan 8.300 nan 0.000 0.526 266 V N 6.225 125.409 119.914 -1.217 0.000 2.328 266 V HA 0.231 4.359 4.120 0.013 0.000 0.278 266 V C -0.448 175.017 176.094 -1.049 0.000 1.021 266 V CA -0.881 60.842 62.300 -0.962 0.000 0.838 266 V CB 0.973 32.158 31.823 -1.063 0.000 0.999 266 V HN 0.646 nan 8.190 nan 0.000 0.447 267 E N 5.200 125.056 120.200 -0.572 0.000 2.259 267 E HA 0.466 4.824 4.350 0.013 0.000 0.281 267 E C -0.338 176.157 176.600 -0.175 0.000 1.037 267 E CA -0.328 55.893 56.400 -0.298 0.000 0.854 267 E CB 1.494 31.187 29.700 -0.011 0.000 1.051 267 E HN 0.756 nan 8.360 nan 0.000 0.409 268 I N -0.716 119.791 120.570 -0.104 0.000 2.392 268 I HA 0.421 4.598 4.170 0.013 0.000 0.295 268 I C -0.358 175.744 176.117 -0.026 0.000 0.985 268 I CA -1.323 59.953 61.300 -0.040 0.000 1.221 268 I CB 1.122 39.122 38.000 0.000 0.000 1.366 268 I HN 0.039 nan 8.210 nan 0.000 0.467 269 K N 5.870 126.256 120.400 -0.023 0.000 2.363 269 K HA 0.360 4.688 4.320 0.013 0.000 0.289 269 K C -0.279 176.301 176.600 -0.032 0.000 1.063 269 K CA -0.114 56.164 56.287 -0.016 0.000 0.967 269 K CB 0.590 33.085 32.500 -0.009 0.000 0.987 269 K HN 0.605 nan 8.250 nan 0.000 0.473 270 V N 0.510 120.399 119.914 -0.042 0.000 3.204 270 V HA 0.559 4.687 4.120 0.013 0.000 0.316 270 V C 0.049 176.111 176.094 -0.052 0.000 1.160 270 V CA -1.358 60.895 62.300 -0.079 0.000 1.044 270 V CB 1.493 33.227 31.823 -0.147 0.000 1.136 270 V HN 0.690 nan 8.190 nan 0.000 0.455 271 R N 2.232 122.687 120.500 -0.075 0.000 2.484 271 R HA 0.287 4.634 4.340 0.013 0.000 0.293 271 R C -2.345 174.001 176.300 0.076 0.000 1.023 271 R CA -1.179 54.907 56.100 -0.024 0.000 1.037 271 R CB 0.507 30.744 30.300 -0.105 0.000 0.951 271 R HN 0.700 nan 8.270 nan 0.000 0.418 272 P HA 0.034 nan 4.420 nan 0.000 0.276 272 P C -1.123 176.423 177.300 0.409 0.000 1.243 272 P CA 0.120 63.347 63.100 0.212 0.000 0.768 272 P CB 0.416 32.209 31.700 0.155 0.000 0.856 273 F N 3.508 123.516 119.950 0.096 0.000 2.410 273 F HA 0.419 4.954 4.527 0.012 0.000 0.349 273 F C 0.838 176.801 175.800 0.271 0.000 1.117 273 F CA -0.985 57.133 58.000 0.197 0.000 1.104 273 F CB 0.719 39.783 39.000 0.107 0.000 1.122 273 F HN 0.137 nan 8.300 nan 0.000 0.483 274 I N 3.017 123.837 120.570 0.417 0.000 2.418 274 I HA 0.222 4.400 4.170 0.013 0.000 0.287 274 I C -0.959 175.273 176.117 0.192 0.000 1.008 274 I CA -0.653 60.788 61.300 0.236 0.000 1.104 274 I CB 1.912 40.005 38.000 0.155 0.000 1.264 274 I HN 0.414 nan 8.210 nan 0.000 0.438 275 D N 5.643 126.090 120.400 0.079 0.000 2.303 275 D HA 0.500 5.148 4.640 0.013 0.000 0.236 275 D C -1.055 175.201 176.300 -0.073 0.000 1.068 275 D CA -0.193 53.798 54.000 -0.016 0.000 0.830 275 D CB 1.607 42.407 40.800 0.001 0.000 1.109 275 D HN 0.107 nan 8.370 nan 0.000 0.496 276 V N 3.719 123.608 119.914 -0.041 0.000 2.459 276 V HA 0.443 4.570 4.120 0.013 0.000 0.295 276 V C -0.221 175.910 176.094 0.062 0.000 1.029 276 V CA -0.863 61.468 62.300 0.051 0.000 0.874 276 V CB 1.530 33.371 31.823 0.030 0.000 0.985 276 V HN 0.436 nan 8.190 nan 0.000 0.438 277 K N 5.196 125.687 120.400 0.152 0.000 2.394 277 K HA 0.715 5.042 4.320 0.013 0.000 0.260 277 K C -1.388 175.354 176.600 0.236 0.000 0.967 277 K CA -0.186 56.200 56.287 0.165 0.000 0.855 277 K CB 1.013 33.602 32.500 0.149 0.000 1.101 277 K HN 0.644 nan 8.250 nan 0.000 0.433 278 I N 3.862 124.553 120.570 0.203 0.000 2.447 278 I HA 0.372 4.550 4.170 0.013 0.000 0.287 278 I C -0.717 175.529 176.117 0.215 0.000 1.023 278 I CA -0.765 60.699 61.300 0.274 0.000 1.083 278 I CB 2.002 40.136 38.000 0.223 0.000 1.245 278 I HN 0.470 nan 8.210 nan 0.000 0.434 279 K N 5.021 125.545 120.400 0.208 0.000 2.426 279 K HA 0.848 5.176 4.320 0.013 0.000 0.254 279 K C -0.570 176.094 176.600 0.106 0.000 0.936 279 K CA -0.396 55.978 56.287 0.144 0.000 0.801 279 K CB 2.094 34.654 32.500 0.100 0.000 1.139 279 K HN 0.883 nan 8.250 nan 0.000 0.424 280 G N 1.031 109.914 108.800 0.138 0.000 2.327 280 G HA2 0.072 4.040 3.960 0.013 0.000 0.291 280 G HA3 0.072 4.040 3.960 0.013 0.000 0.291 280 G C -1.075 173.923 174.900 0.164 0.000 1.290 280 G CA -0.497 44.669 45.100 0.110 0.000 0.857 280 G HN 0.655 nan 8.290 nan 0.000 0.520 281 S N -0.721 115.057 115.700 0.130 0.000 2.596 281 S HA 0.307 4.785 4.470 0.013 0.000 0.260 281 S C 1.281 175.991 174.600 0.183 0.000 1.336 281 S CA 0.892 59.176 58.200 0.140 0.000 0.993 281 S CB 1.610 64.859 63.200 0.082 0.000 0.923 281 S HN 0.983 nan 8.310 nan 0.000 0.567 282 E N 0.541 120.840 120.200 0.166 0.000 2.070 282 E HA -0.258 4.100 4.350 0.013 0.000 0.197 282 E C 1.547 178.175 176.600 0.047 0.000 1.004 282 E CA 1.809 58.298 56.400 0.149 0.000 0.805 282 E CB -0.195 29.511 29.700 0.009 0.000 0.744 282 E HN 0.777 nan 8.360 nan 0.000 0.451 283 E N 0.310 120.526 120.200 0.027 0.000 2.208 283 E HA -0.115 4.243 4.350 0.013 0.000 0.193 283 E C 1.684 178.343 176.600 0.098 0.000 0.988 283 E CA 0.933 57.344 56.400 0.019 0.000 0.828 283 E CB 0.082 29.787 29.700 0.009 0.000 0.763 283 E HN 0.362 nan 8.360 nan 0.000 0.478 284 E N -0.032 120.265 120.200 0.161 0.000 2.208 284 E HA -0.108 4.250 4.350 0.013 0.000 0.193 284 E C 1.607 178.420 176.600 0.354 0.000 0.988 284 E CA 0.408 56.984 56.400 0.293 0.000 0.828 284 E CB 0.066 29.911 29.700 0.242 0.000 0.763 284 E HN 0.237 nan 8.360 nan 0.000 0.478 285 I N 0.848 121.579 120.570 0.269 0.000 2.202 285 I HA -0.203 3.974 4.170 0.013 0.000 0.242 285 I C 2.226 178.432 176.117 0.149 0.000 1.091 285 I CA 1.331 62.783 61.300 0.254 0.000 1.368 285 I CB -0.890 37.339 38.000 0.382 0.000 1.058 285 I HN 0.088 nan 8.210 nan 0.000 0.410 286 R N 0.509 121.072 120.500 0.104 0.000 2.115 286 R HA -0.094 4.254 4.340 0.013 0.000 0.230 286 R C 2.242 178.538 176.300 -0.007 0.000 1.111 286 R CA 0.621 56.738 56.100 0.029 0.000 0.976 286 R CB -0.090 30.190 30.300 -0.035 0.000 0.870 286 R HN 0.199 nan 8.270 nan 0.000 0.445 287 K N 0.624 121.035 120.400 0.018 0.000 2.148 287 K HA -0.018 4.310 4.320 0.013 0.000 0.204 287 K C 1.882 178.336 176.600 -0.242 0.000 1.050 287 K CA 1.256 57.529 56.287 -0.025 0.000 0.942 287 K CB -0.117 32.460 32.500 0.128 0.000 0.724 287 K HN 0.133 nan 8.250 nan 0.000 0.446 288 A N 1.402 124.002 122.820 -0.367 0.000 1.872 288 A HA -0.111 4.217 4.320 0.013 0.000 0.214 288 A C 2.053 179.514 177.584 -0.205 0.000 1.187 288 A CA 0.982 52.609 52.037 -0.682 0.000 0.614 288 A CB -0.353 18.221 19.000 -0.710 0.000 0.826 288 A HN 0.127 nan 8.150 nan 0.000 0.442 289 I N 0.273 120.768 120.570 -0.125 0.000 2.208 289 I HA -0.252 3.926 4.170 0.013 0.000 0.245 289 I C 2.339 178.380 176.117 -0.126 0.000 1.097 289 I CA 1.971 63.208 61.300 -0.107 0.000 1.363 289 I CB -1.260 36.708 38.000 -0.053 0.000 1.051 289 I HN 0.427 nan 8.210 nan 0.000 0.413 290 K N 0.682 121.018 120.400 -0.106 0.000 2.113 290 K HA -0.170 4.157 4.320 0.013 0.000 0.208 290 K C 2.050 178.585 176.600 -0.109 0.000 1.047 290 K CA 1.281 57.512 56.287 -0.093 0.000 0.928 290 K CB 0.077 32.536 32.500 -0.068 0.000 0.716 290 K HN 0.175 nan 8.250 nan 0.000 0.446 291 R N 0.135 120.562 120.500 -0.123 0.000 2.297 291 R HA 0.001 4.349 4.340 0.013 0.000 0.197 291 R C 1.797 177.939 176.300 -0.263 0.000 0.943 291 R CA 0.295 56.330 56.100 -0.107 0.000 1.038 291 R CB 0.031 30.335 30.300 0.007 0.000 0.957 291 R HN 0.210 nan 8.270 nan 0.000 0.484 292 L N 0.315 121.332 121.223 -0.343 0.000 2.408 292 L HA 0.149 4.497 4.340 0.013 0.000 0.215 292 L C 1.843 178.490 176.870 -0.371 0.000 1.081 292 L CA 0.875 55.379 54.840 -0.559 0.000 0.840 292 L CB 0.058 41.793 42.059 -0.540 0.000 1.002 292 L HN -0.073 nan 8.230 nan 0.000 0.468 293 I N 0.962 121.391 120.570 -0.235 0.000 2.163 293 I HA -0.201 3.977 4.170 0.013 0.000 0.243 293 I C -0.281 175.747 176.117 -0.148 0.000 1.085 293 I CA 1.252 62.453 61.300 -0.165 0.000 1.347 293 I CB -2.165 35.766 38.000 -0.115 0.000 1.044 293 I HN 0.257 nan 8.210 nan 0.000 0.408 294 P HA -0.119 nan 4.420 nan 0.000 0.220 294 P C 1.977 179.204 177.300 -0.122 0.000 1.148 294 P CA 1.435 64.468 63.100 -0.111 0.000 0.803 294 P CB 0.017 31.660 31.700 -0.095 0.000 0.782 295 L N -0.955 120.145 121.223 -0.206 0.000 2.141 295 L HA 0.004 4.352 4.340 0.013 0.000 0.209 295 L C 1.551 178.358 176.870 -0.106 0.000 1.094 295 L CA 0.693 55.406 54.840 -0.213 0.000 0.763 295 L CB -0.376 41.372 42.059 -0.518 0.000 0.908 295 L HN -0.126 nan 8.230 nan 0.000 0.437 296 I N 1.691 122.190 120.570 -0.119 0.000 2.325 296 I HA 0.175 4.353 4.170 0.013 0.000 0.291 296 I C -1.869 174.238 176.117 -0.016 0.000 1.019 296 I CA -1.918 59.356 61.300 -0.043 0.000 1.302 296 I CB 0.936 38.893 38.000 -0.071 0.000 1.401 296 I HN -0.084 nan 8.210 nan 0.000 0.485 297 P HA 0.099 nan 4.420 nan 0.000 0.277 297 P C 0.156 177.475 177.300 0.033 0.000 1.240 297 P CA -0.582 62.535 63.100 0.027 0.000 0.798 297 P CB 0.809 32.537 31.700 0.047 0.000 0.979 298 K N 2.345 122.761 120.400 0.027 0.000 2.439 298 K HA -0.102 4.226 4.320 0.013 0.000 0.197 298 K C 0.620 177.257 176.600 0.062 0.000 1.041 298 K CA 1.218 57.523 56.287 0.030 0.000 0.970 298 K CB -0.631 31.880 32.500 0.018 0.000 0.773 298 K HN 0.432 nan 8.250 nan 0.000 0.479 299 N N 0.906 119.650 118.700 0.074 0.000 2.336 299 N HA 0.026 4.774 4.740 0.013 0.000 0.189 299 N C 0.239 175.841 175.510 0.152 0.000 1.113 299 N CA 0.111 53.222 53.050 0.101 0.000 0.858 299 N CB 0.071 38.599 38.487 0.070 0.000 0.970 299 N HN 0.212 nan 8.380 nan 0.000 0.471 300 A N 0.403 123.316 122.820 0.155 0.000 2.322 300 A HA 0.441 4.769 4.320 0.013 0.000 0.269 300 A C -1.076 176.711 177.584 0.339 0.000 1.094 300 A CA -0.360 51.799 52.037 0.203 0.000 0.807 300 A CB 0.214 19.304 19.000 0.150 0.000 1.047 300 A HN 0.207 nan 8.150 nan 0.000 0.487 301 Y N 0.849 121.151 120.300 0.003 0.000 2.335 301 Y HA 0.473 5.031 4.550 0.013 0.000 0.339 301 Y C 0.032 175.980 175.900 0.080 0.000 0.987 301 Y CA -0.979 57.074 58.100 -0.079 0.000 1.140 301 Y CB 1.487 39.610 38.460 -0.562 0.000 1.173 301 Y HN 0.343 nan 8.280 nan 0.000 0.486 302 V N 5.205 125.189 119.914 0.116 0.000 2.604 302 V HA 0.569 4.697 4.120 0.013 0.000 0.305 302 V C -0.250 175.539 176.094 -0.507 0.000 1.043 302 V CA -1.190 61.063 62.300 -0.078 0.000 0.888 302 V CB 2.089 33.840 31.823 -0.121 0.000 0.995 302 V HN 0.555 nan 8.190 nan 0.000 0.429 303 R N 4.123 124.155 120.500 -0.780 0.000 2.480 303 R HA 0.602 4.950 4.340 0.013 0.000 0.306 303 R C -1.679 174.334 176.300 -0.477 0.000 0.958 303 R CA -0.614 54.922 56.100 -0.941 0.000 0.861 303 R CB 1.566 30.921 30.300 -1.575 0.000 1.171 303 R HN 0.700 nan 8.270 nan 0.000 0.445 304 L N 4.491 125.469 121.223 -0.408 0.000 2.272 304 L HA 0.411 4.759 4.340 0.013 0.000 0.289 304 L C -0.038 176.631 176.870 -0.334 0.000 1.032 304 L CA -0.726 53.934 54.840 -0.300 0.000 0.810 304 L CB 1.440 43.328 42.059 -0.286 0.000 1.205 304 L HN 0.380 nan 8.230 nan 0.000 0.422 305 N N 5.268 123.833 118.700 -0.225 0.000 2.527 305 N HA 0.371 5.119 4.740 0.013 0.000 0.236 305 N C -0.726 174.634 175.510 -0.249 0.000 0.999 305 N CA -0.415 52.490 53.050 -0.243 0.000 0.935 305 N CB 1.866 40.424 38.487 0.119 0.000 1.132 305 N HN 0.359 nan 8.380 nan 0.000 0.511 306 I N 0.794 121.013 120.570 -0.585 0.000 2.336 306 I HA 0.297 4.474 4.170 0.013 0.000 0.292 306 I C 1.093 176.871 176.117 -0.564 0.000 0.991 306 I CA -0.751 60.229 61.300 -0.534 0.000 1.227 306 I CB 1.066 38.597 38.000 -0.782 0.000 1.366 306 I HN 0.352 nan 8.210 nan 0.000 0.466 307 G N 7.282 116.013 108.800 -0.115 0.000 3.102 307 G HA2 0.407 4.374 3.960 0.013 0.000 0.345 307 G HA3 0.407 4.374 3.960 0.013 0.000 0.345 307 G C -0.766 174.239 174.900 0.176 0.000 1.200 307 G CA -0.367 44.797 45.100 0.106 0.000 1.163 307 G HN 0.599 nan 8.290 nan 0.000 0.465 308 W N 0.972 122.324 121.300 0.087 0.000 2.303 308 W HA 0.627 5.294 4.660 0.012 0.000 0.334 308 W C 0.732 177.313 176.519 0.104 0.000 1.197 308 W CA -2.422 54.984 57.345 0.101 0.000 1.262 308 W CB 0.882 30.383 29.460 0.069 0.000 1.153 308 W HN 0.324 nan 8.180 nan 0.000 0.596 309 R N 0.268 120.976 120.500 0.348 0.000 2.080 309 R HA 0.089 4.437 4.340 0.013 0.000 0.222 309 R C 0.175 176.524 176.300 0.082 0.000 1.107 309 R CA 0.962 57.174 56.100 0.186 0.000 0.980 309 R CB 0.096 30.475 30.300 0.133 0.000 0.879 309 R HN 0.242 nan 8.270 nan 0.000 0.439 310 K N 1.469 121.894 120.400 0.042 0.000 2.413 310 K HA 0.316 4.644 4.320 0.013 0.000 0.257 310 K C -2.657 173.690 176.600 -0.421 0.000 0.946 310 K CA -2.162 54.047 56.287 -0.130 0.000 0.823 310 K CB 2.149 34.621 32.500 -0.047 0.000 1.109 310 K HN 0.040 nan 8.250 nan 0.000 0.427 311 P HA 0.029 nan 4.420 nan 0.000 0.266 311 P C -0.822 175.938 177.300 -0.900 0.000 1.215 311 P CA 0.098 62.063 63.100 -1.891 0.000 0.763 311 P CB -0.050 30.884 31.700 -1.276 0.000 0.806 312 F N 0.341 119.774 119.950 -0.860 0.000 2.654 312 F HA 0.658 5.194 4.527 0.015 0.000 0.334 312 F C -0.157 175.581 175.800 -0.102 0.000 1.078 312 F CA -1.850 55.971 58.000 -0.299 0.000 0.986 312 F CB 0.385 39.307 39.000 -0.129 0.000 1.362 312 F HN 0.039 nan 8.300 nan 0.000 0.498 313 D N 0.818 121.319 120.400 0.169 0.000 2.351 313 D HA 0.238 4.886 4.640 0.013 0.000 0.251 313 D C -0.162 176.234 176.300 0.159 0.000 1.137 313 D CA 0.089 54.149 54.000 0.100 0.000 0.879 313 D CB 0.960 41.810 40.800 0.084 0.000 1.181 313 D HN 0.657 nan 8.370 nan 0.000 0.448 314 L N 3.509 124.761 121.223 0.048 0.000 3.034 314 L HA 0.162 4.510 4.340 0.013 0.000 0.245 314 L C 1.735 178.611 176.870 0.010 0.000 1.295 314 L CA -0.231 54.627 54.840 0.030 0.000 1.068 314 L CB 0.148 42.165 42.059 -0.069 0.000 1.426 314 L HN 0.372 nan 8.230 nan 0.000 0.531 315 T N -0.765 113.807 114.554 0.030 0.000 2.701 315 T HA -0.193 4.165 4.350 0.013 0.000 0.263 315 T C 1.738 176.438 174.700 -0.001 0.000 1.040 315 T CA 1.468 63.570 62.100 0.003 0.000 1.147 315 T CB 0.119 68.992 68.868 0.008 0.000 0.865 315 T HN 0.444 nan 8.240 nan 0.000 0.426 316 E N 0.427 120.640 120.200 0.022 0.000 2.110 316 E HA -0.131 4.226 4.350 0.013 0.000 0.193 316 E C 2.114 178.712 176.600 -0.003 0.000 0.988 316 E CA 0.822 57.228 56.400 0.009 0.000 0.804 316 E CB -0.050 29.662 29.700 0.021 0.000 0.745 316 E HN 0.305 nan 8.360 nan 0.000 0.458 317 I N 1.480 122.056 120.570 0.011 0.000 2.208 317 I HA -0.280 3.898 4.170 0.013 0.000 0.245 317 I C 2.109 178.188 176.117 -0.065 0.000 1.097 317 I CA 1.494 62.784 61.300 -0.018 0.000 1.363 317 I CB -0.965 37.031 38.000 -0.007 0.000 1.051 317 I HN 0.125 nan 8.210 nan 0.000 0.413 318 K N 0.576 120.932 120.400 -0.074 0.000 2.283 318 K HA -0.120 4.207 4.320 0.013 0.000 0.202 318 K C 1.791 178.340 176.600 -0.084 0.000 1.048 318 K CA 0.871 57.097 56.287 -0.102 0.000 0.948 318 K CB 0.001 32.437 32.500 -0.107 0.000 0.742 318 K HN 0.474 nan 8.250 nan 0.000 0.458 319 E N 0.491 120.656 120.200 -0.059 0.000 2.340 319 E HA 0.022 4.379 4.350 0.013 0.000 0.194 319 E C 1.807 178.378 176.600 -0.048 0.000 0.996 319 E CA 0.165 56.535 56.400 -0.049 0.000 0.869 319 E CB 0.200 29.879 29.700 -0.036 0.000 0.835 319 E HN 0.192 nan 8.360 nan 0.000 0.493 320 L N 0.705 121.898 121.223 -0.051 0.000 2.217 320 L HA -0.009 4.339 4.340 0.013 0.000 0.211 320 L C 0.733 177.566 176.870 -0.061 0.000 1.107 320 L CA 0.632 55.441 54.840 -0.051 0.000 0.783 320 L CB -0.042 41.987 42.059 -0.050 0.000 0.919 320 L HN 0.056 nan 8.230 nan 0.000 0.442 321 L N 0.488 121.667 121.223 -0.073 0.000 2.298 321 L HA 0.288 4.636 4.340 0.013 0.000 0.284 321 L C -0.052 176.775 176.870 -0.071 0.000 1.013 321 L CA -0.403 54.389 54.840 -0.079 0.000 0.824 321 L CB 1.063 43.062 42.059 -0.101 0.000 1.221 321 L HN -0.014 nan 8.230 nan 0.000 0.418 322 N N 2.614 121.283 118.700 -0.052 0.000 2.484 322 N HA 0.067 4.814 4.740 0.013 0.000 0.245 322 N C 0.036 175.530 175.510 -0.028 0.000 1.184 322 N CA -0.004 53.023 53.050 -0.039 0.000 0.884 322 N CB 0.212 38.683 38.487 -0.025 0.000 1.182 322 N HN 0.462 nan 8.380 nan 0.000 0.493 323 V N -1.988 117.900 119.914 -0.043 0.000 2.881 323 V HA 0.190 4.318 4.120 0.013 0.000 0.303 323 V C 1.398 177.480 176.094 -0.021 0.000 1.070 323 V CA -0.460 61.828 62.300 -0.019 0.000 1.074 323 V CB 1.497 33.297 31.823 -0.040 0.000 1.012 323 V HN 0.060 nan 8.190 nan 0.000 0.482 324 E N 0.875 121.105 120.200 0.050 0.000 2.204 324 E HA -0.047 4.311 4.350 0.013 0.000 0.194 324 E C -0.401 176.141 176.600 -0.097 0.000 0.989 324 E CA 1.478 57.915 56.400 0.062 0.000 0.824 324 E CB 0.125 29.988 29.700 0.273 0.000 0.756 324 E HN 0.815 nan 8.360 nan 0.000 0.477 325 Y N -0.524 119.503 120.300 -0.454 0.000 2.479 325 Y HA 0.458 5.014 4.550 0.011 0.000 0.338 325 Y C -1.599 174.032 175.900 -0.448 0.000 1.055 325 Y CA -0.837 56.869 58.100 -0.658 0.000 1.023 325 Y CB 1.346 38.938 38.460 -1.448 0.000 1.287 325 Y HN -0.190 nan 8.280 nan 0.000 0.447 326 L N 6.744 127.362 121.223 -1.010 0.000 2.439 326 L HA 0.532 4.880 4.340 0.013 0.000 0.270 326 L C -1.443 174.864 176.870 -0.937 0.000 0.972 326 L CA -0.664 53.717 54.840 -0.765 0.000 0.836 326 L CB 1.420 43.209 42.059 -0.451 0.000 1.255 326 L HN 0.560 nan 8.230 nan 0.000 0.404 327 K N 5.554 125.479 120.400 -0.792 0.000 2.345 327 K HA 0.596 4.924 4.320 0.013 0.000 0.255 327 K C -1.394 174.924 176.600 -0.470 0.000 0.934 327 K CA -0.541 55.394 56.287 -0.587 0.000 0.801 327 K CB 1.944 34.187 32.500 -0.428 0.000 1.137 327 K HN 0.545 nan 8.250 nan 0.000 0.424 328 I N 2.941 123.279 120.570 -0.386 0.000 2.389 328 I HA 0.210 4.388 4.170 0.013 0.000 0.288 328 I C -0.490 175.372 176.117 -0.426 0.000 0.999 328 I CA -0.786 60.270 61.300 -0.407 0.000 1.129 328 I CB 1.831 39.602 38.000 -0.382 0.000 1.288 328 I HN 0.302 nan 8.210 nan 0.000 0.444 329 D N 4.510 124.583 120.400 -0.546 0.000 2.193 329 D HA 0.399 5.047 4.640 0.013 0.000 0.244 329 D C -0.224 175.360 176.300 -1.194 0.000 1.064 329 D CA -0.014 53.553 54.000 -0.722 0.000 0.845 329 D CB 2.078 42.473 40.800 -0.675 0.000 1.148 329 D HN 0.546 nan 8.370 nan 0.000 0.464 330 T N -0.375 113.568 114.554 -1.019 0.000 2.856 330 T HA 0.811 5.168 4.350 0.013 0.000 0.283 330 T C -0.845 173.445 174.700 -0.682 0.000 1.008 330 T CA -0.937 60.517 62.100 -1.077 0.000 0.997 330 T CB 1.066 69.521 68.868 -0.687 0.000 0.992 330 T HN 0.477 nan 8.240 nan 0.000 0.454 331 W N 0.112 121.248 121.300 -0.273 0.000 3.275 331 W HA 0.723 5.390 4.660 0.011 0.000 0.306 331 W C -1.041 175.501 176.519 0.039 0.000 1.259 331 W CA -1.403 55.916 57.345 -0.043 0.000 1.194 331 W CB 0.641 30.078 29.460 -0.038 0.000 1.375 331 W HN 0.774 nan 8.180 nan 0.000 0.564 332 R N 1.034 121.800 120.500 0.443 0.000 2.608 332 R HA 0.804 5.151 4.340 0.013 0.000 0.255 332 R C -0.035 176.430 176.300 0.274 0.000 1.086 332 R CA -0.855 55.482 56.100 0.396 0.000 1.125 332 R CB 1.059 31.544 30.300 0.309 0.000 1.193 332 R HN 0.470 nan 8.270 nan 0.000 0.553 333 I N 0.000 120.699 120.570 0.215 0.000 2.984 333 I HA 0.000 4.178 4.170 0.013 0.000 0.288 333 I CA 0.000 61.382 61.300 0.137 0.000 1.566 333 I CB 0.000 38.075 38.000 0.124 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494