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 1ll4_1_C DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDIDWEYPED EKQANDFVLL DATA SEQUENCE LKACREALDA YSAKHPNGKK FLLTIASPAG PQNYNKLKLA EMDKYLDFWN DATA SEQUENCE LMAYDFSGSW DKVSGHMSNV FPSTTKPEST PFSSDKAVKD YIKAGVPANK DATA SEQUENCE IVLGMPLYGR AFASTDGIGT SFNGVGGGSW ENGVWDYKDM PQQGAQVTEL DATA SEQUENCE EDIAASYSYD KNKRYLISYD TVKIAGKKAE YITKNGMGGG MWWESSSDKT DATA SEQUENCE GNESLVGTVV NGLGGTGKLE QRENELSYPE SVYDNLKNGM PS 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 36 G C 0.000 174.801 174.900 -0.165 0.000 0.946 36 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 37 G N -1.221 107.485 108.800 -0.157 0.000 2.509 37 G HA2 0.608 4.568 3.960 0.000 0.000 0.269 37 G HA3 0.608 4.568 3.960 0.000 0.000 0.269 37 G C -0.438 174.310 174.900 -0.252 0.000 1.416 37 G CA -0.875 44.060 45.100 -0.275 0.000 1.052 37 G HN 0.481 nan 8.290 nan 0.000 0.542 38 F N -0.485 119.473 119.950 0.012 0.000 2.380 38 F HA 0.473 5.000 4.527 0.000 0.000 0.325 38 F C 1.275 177.086 175.800 0.019 0.000 1.136 38 F CA -0.334 57.672 58.000 0.010 0.000 1.171 38 F CB 1.080 40.094 39.000 0.024 0.000 1.230 38 F HN 0.047 nan 8.300 nan 0.000 0.554 39 R N 0.330 120.955 120.500 0.208 0.000 2.536 39 R HA 0.493 4.833 4.340 0.000 0.000 0.279 39 R C -0.755 175.677 176.300 0.220 0.000 1.001 39 R CA -0.681 55.501 56.100 0.137 0.000 1.027 39 R CB 1.670 31.900 30.300 -0.117 0.000 1.096 39 R HN 0.562 nan 8.270 nan 0.000 0.502 40 S N 1.810 117.708 115.700 0.329 0.000 2.524 40 S HA 0.282 4.752 4.470 0.000 0.000 0.227 40 S C -1.120 173.893 174.600 0.689 0.000 1.304 40 S CA -0.661 57.879 58.200 0.566 0.000 1.185 40 S CB 0.685 64.137 63.200 0.419 0.000 1.104 40 S HN 0.268 nan 8.310 nan 0.000 0.475 41 V N 4.900 125.191 119.914 0.627 0.000 2.398 41 V HA 0.670 4.790 4.120 0.000 0.000 0.286 41 V C 0.070 176.468 176.094 0.507 0.000 1.026 41 V CA -0.582 62.006 62.300 0.481 0.000 0.868 41 V CB 1.434 33.470 31.823 0.356 0.000 0.982 41 V HN 0.613 nan 8.190 nan 0.000 0.443 42 V N 5.412 125.397 119.914 0.118 0.000 2.914 42 V HA 0.603 4.723 4.120 0.000 0.000 0.314 42 V C -1.434 174.597 176.094 -0.106 0.000 1.084 42 V CA -0.623 61.698 62.300 0.035 0.000 0.963 42 V CB 2.495 33.959 31.823 -0.599 0.000 1.025 42 V HN 0.748 nan 8.190 nan 0.000 0.432 43 Y N 4.048 124.326 120.300 -0.036 0.000 2.342 43 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 43 Y C -0.364 175.341 175.900 -0.325 0.000 1.067 43 Y CA -0.257 57.743 58.100 -0.166 0.000 1.128 43 Y CB 1.608 39.919 38.460 -0.247 0.000 1.200 43 Y HN 0.589 nan 8.280 nan 0.000 0.464 44 F N 3.593 123.390 119.950 -0.255 0.000 2.444 44 F HA 0.631 5.158 4.527 0.000 0.000 0.342 44 F C -1.188 174.274 175.800 -0.563 0.000 1.121 44 F CA -1.015 56.798 58.000 -0.311 0.000 0.997 44 F CB 0.835 39.757 39.000 -0.129 0.000 1.130 44 F HN 0.190 nan 8.300 nan 0.000 0.454 45 V N 7.910 127.095 119.914 -1.214 0.000 2.347 45 V HA 0.141 4.261 4.120 0.000 0.000 0.280 45 V C 1.004 176.420 176.094 -1.129 0.000 1.021 45 V CA -0.462 61.025 62.300 -1.356 0.000 0.847 45 V CB 1.060 31.789 31.823 -1.824 0.000 0.990 45 V HN 0.954 nan 8.190 nan 0.000 0.444 46 N N 4.735 123.003 118.700 -0.719 0.000 2.247 46 N HA -0.280 4.460 4.740 0.000 0.000 0.187 46 N C 1.468 177.030 175.510 0.087 0.000 0.885 46 N CA 3.004 55.934 53.050 -0.201 0.000 0.910 46 N CB -0.290 38.258 38.487 0.102 0.000 1.055 46 N HN 0.935 nan 8.380 nan 0.000 0.813 47 W N -0.112 121.180 121.300 -0.013 0.000 3.077 47 W HA 0.499 5.159 4.660 0.000 0.000 0.245 47 W C 1.915 178.419 176.519 -0.025 0.000 1.316 47 W CA 0.361 57.791 57.345 0.143 0.000 1.537 47 W CB -0.571 28.962 29.460 0.122 0.000 1.131 47 W HN 0.098 nan 8.180 nan 0.000 0.695 48 A N 2.157 124.751 122.820 -0.376 0.000 2.119 48 A HA -0.082 4.238 4.320 0.000 0.000 0.217 48 A C 1.931 179.405 177.584 -0.184 0.000 1.153 48 A CA 1.372 53.169 52.037 -0.400 0.000 0.692 48 A CB -1.028 17.565 19.000 -0.678 0.000 0.799 48 A HN 0.703 nan 8.150 nan 0.000 0.458 49 I N -4.318 116.156 120.570 -0.161 0.000 3.176 49 I HA -0.048 4.122 4.170 0.000 0.000 0.275 49 I C 1.557 177.535 176.117 -0.231 0.000 1.298 49 I CA 0.741 61.953 61.300 -0.147 0.000 1.445 49 I CB -0.296 37.611 38.000 -0.154 0.000 1.075 49 I HN 0.240 nan 8.210 nan 0.000 0.482 50 Y N 1.760 122.121 120.300 0.101 0.000 3.098 50 Y HA 0.430 4.980 4.550 0.000 0.000 0.204 50 Y C 2.609 178.528 175.900 0.032 0.000 0.896 50 Y CA 0.893 59.052 58.100 0.099 0.000 1.051 50 Y CB -1.310 37.219 38.460 0.114 0.000 1.077 50 Y HN -0.113 nan 8.280 nan 0.000 0.463 51 G N -0.001 108.906 108.800 0.180 0.000 2.450 51 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 51 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 51 G C 1.538 176.364 174.900 -0.123 0.000 1.130 51 G CA 0.927 46.070 45.100 0.071 0.000 0.760 51 G HN 0.316 nan 8.290 nan 0.000 0.557 52 R N -0.291 119.944 120.500 -0.441 0.000 2.189 52 R HA 0.164 4.504 4.340 0.000 0.000 0.218 52 R C 1.974 178.281 176.300 0.011 0.000 1.074 52 R CA 0.520 56.408 56.100 -0.353 0.000 0.991 52 R CB -0.116 29.877 30.300 -0.512 0.000 0.883 52 R HN 0.388 nan 8.270 nan 0.000 0.457 53 G N 1.161 109.983 108.800 0.038 0.000 2.160 53 G HA2 -0.314 3.646 3.960 0.000 0.000 0.251 53 G HA3 -0.314 3.646 3.960 0.000 0.000 0.251 53 G C -0.416 174.561 174.900 0.128 0.000 1.008 53 G CA 0.562 45.722 45.100 0.100 0.000 0.724 53 G HN 0.504 nan 8.290 nan 0.000 0.514 54 H N 0.612 119.664 119.070 -0.030 0.000 2.552 54 H HA 0.650 5.206 4.556 0.000 0.000 0.311 54 H C 0.389 175.797 175.328 0.133 0.000 1.071 54 H CA -0.497 55.551 56.048 -0.001 0.000 1.307 54 H CB 0.457 30.138 29.762 -0.135 0.000 1.416 54 H HN 0.375 nan 8.280 nan 0.000 0.464 55 N N 4.837 123.499 118.700 -0.062 0.000 2.402 55 N HA 0.245 4.985 4.740 0.000 0.000 0.294 55 N C -2.020 173.297 175.510 -0.321 0.000 1.203 55 N CA -1.711 51.292 53.050 -0.079 0.000 0.838 55 N CB 1.641 40.043 38.487 -0.142 0.000 1.306 55 N HN 0.371 nan 8.380 nan 0.000 0.510 56 P HA -0.136 nan 4.420 nan 0.000 0.219 56 P C 0.566 177.614 177.300 -0.420 0.000 1.146 56 P CA 1.297 63.949 63.100 -0.747 0.000 0.808 56 P CB 0.273 31.443 31.700 -0.883 0.000 0.779 57 Q N 0.082 119.645 119.800 -0.395 0.000 2.181 57 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 57 Q C 0.739 176.649 176.000 -0.150 0.000 0.980 57 Q CA 1.340 56.981 55.803 -0.269 0.000 0.862 57 Q CB -0.864 27.713 28.738 -0.269 0.000 0.905 57 Q HN 0.481 nan 8.270 nan 0.000 0.429 58 D N -0.377 119.952 120.400 -0.118 0.000 3.071 58 D HA 0.122 4.762 4.640 0.000 0.000 0.259 58 D C -0.686 175.675 176.300 0.101 0.000 1.331 58 D CA -0.195 53.808 54.000 0.005 0.000 0.861 58 D CB 0.230 41.068 40.800 0.065 0.000 1.059 58 D HN 0.038 nan 8.370 nan 0.000 0.486 59 L N 1.207 122.465 121.223 0.060 0.000 2.307 59 L HA 0.243 4.583 4.340 0.000 0.000 0.284 59 L C 0.244 177.202 176.870 0.145 0.000 1.023 59 L CA -1.082 53.855 54.840 0.162 0.000 0.810 59 L CB 1.908 44.014 42.059 0.079 0.000 1.231 59 L HN -0.086 nan 8.230 nan 0.000 0.423 60 K N 3.510 124.025 120.400 0.191 0.000 2.121 60 K HA 0.317 4.637 4.320 0.000 0.000 0.235 60 K C 1.028 177.701 176.600 0.121 0.000 1.200 60 K CA 0.517 56.852 56.287 0.079 0.000 1.115 60 K CB 0.041 32.542 32.500 0.001 0.000 1.474 60 K HN 0.646 nan 8.250 nan 0.000 0.295 61 A N 2.858 125.756 122.820 0.130 0.000 2.024 61 A HA -0.196 4.124 4.320 0.000 0.000 0.220 61 A C 1.593 179.227 177.584 0.082 0.000 1.164 61 A CA 1.874 54.006 52.037 0.159 0.000 0.643 61 A CB -0.521 18.510 19.000 0.051 0.000 0.806 61 A HN 0.885 nan 8.150 nan 0.000 0.451 62 D N -0.698 119.699 120.400 -0.004 0.000 2.348 62 D HA -0.187 4.454 4.640 0.000 0.000 0.216 62 D C 1.626 177.862 176.300 -0.106 0.000 0.970 62 D CA 1.166 55.140 54.000 -0.043 0.000 0.889 62 D CB -0.419 40.352 40.800 -0.049 0.000 0.912 62 D HN 0.673 nan 8.370 nan 0.000 0.524 63 Q N -1.082 118.583 119.800 -0.225 0.000 2.424 63 Q HA 0.089 4.429 4.340 0.000 0.000 0.204 63 Q C -0.339 175.309 176.000 -0.587 0.000 0.933 63 Q CA 0.196 55.708 55.803 -0.485 0.000 0.929 63 Q CB 0.217 28.513 28.738 -0.737 0.000 1.037 63 Q HN 0.169 nan 8.270 nan 0.000 0.511 64 F N -1.912 118.031 119.950 -0.012 0.000 2.631 64 F HA 0.285 4.812 4.527 0.000 0.000 0.328 64 F C 1.139 176.930 175.800 -0.014 0.000 1.067 64 F CA -0.569 57.447 58.000 0.028 0.000 0.969 64 F CB 1.805 40.835 39.000 0.050 0.000 1.332 64 F HN -0.143 nan 8.300 nan 0.000 0.490 65 T N -4.185 110.484 114.554 0.192 0.000 2.955 65 T HA 0.253 4.603 4.350 0.000 0.000 0.251 65 T C -0.199 174.289 174.700 -0.354 0.000 1.002 65 T CA 0.201 62.215 62.100 -0.144 0.000 0.970 65 T CB -0.016 68.700 68.868 -0.252 0.000 1.091 65 T HN 0.480 nan 8.240 nan 0.000 0.495 66 H N 1.046 120.250 119.070 0.224 0.000 3.018 66 H HA 0.442 4.998 4.556 0.000 0.000 0.334 66 H C -1.154 174.212 175.328 0.062 0.000 0.983 66 H CA -0.961 55.194 56.048 0.178 0.000 1.363 66 H CB 1.486 31.409 29.762 0.268 0.000 1.668 66 H HN 0.173 nan 8.280 nan 0.000 0.513 67 I N 4.144 124.782 120.570 0.112 0.000 2.359 67 I HA 0.194 4.364 4.170 0.000 0.000 0.294 67 I C 0.003 176.141 176.117 0.036 0.000 0.987 67 I CA -0.747 60.544 61.300 -0.015 0.000 1.225 67 I CB 1.319 39.302 38.000 -0.028 0.000 1.366 67 I HN 0.293 nan 8.210 nan 0.000 0.466 68 L N 7.165 128.322 121.223 -0.111 0.000 2.333 68 L HA 0.352 4.692 4.340 0.000 0.000 0.280 68 L C -0.678 176.195 176.870 0.005 0.000 1.004 68 L CA -0.520 54.234 54.840 -0.144 0.000 0.820 68 L CB 1.344 43.047 42.059 -0.593 0.000 1.247 68 L HN 0.343 nan 8.230 nan 0.000 0.416 69 Y N 3.495 123.791 120.300 -0.007 0.000 2.367 69 Y HA 0.695 5.245 4.550 0.000 0.000 0.342 69 Y C -0.016 175.872 175.900 -0.019 0.000 0.979 69 Y CA -0.545 57.585 58.100 0.051 0.000 1.161 69 Y CB 1.056 39.625 38.460 0.182 0.000 1.155 69 Y HN 0.663 nan 8.280 nan 0.000 0.503 70 A N 6.172 128.774 122.820 -0.362 0.000 2.350 70 A HA 0.788 5.108 4.320 0.000 0.000 0.324 70 A C -1.813 175.507 177.584 -0.439 0.000 1.118 70 A CA -0.422 51.237 52.037 -0.630 0.000 0.783 70 A CB 0.628 18.839 19.000 -1.315 0.000 1.236 70 A HN 0.636 nan 8.150 nan 0.000 0.457 71 F N 0.181 120.262 119.950 0.217 0.000 2.620 71 F HA 0.753 5.280 4.527 0.000 0.000 0.320 71 F C 0.510 176.467 175.800 0.263 0.000 1.069 71 F CA -0.412 57.760 58.000 0.287 0.000 0.953 71 F CB 2.330 41.539 39.000 0.348 0.000 1.322 71 F HN 0.748 nan 8.300 nan 0.000 0.479 72 A N 1.750 124.848 122.820 0.462 0.000 2.340 72 A HA 0.655 4.975 4.320 0.000 0.000 0.331 72 A C -0.831 176.731 177.584 -0.037 0.000 1.140 72 A CA -0.564 51.555 52.037 0.136 0.000 0.801 72 A CB 1.066 20.090 19.000 0.039 0.000 1.234 72 A HN 0.654 nan 8.150 nan 0.000 0.469 73 N N -0.232 118.141 118.700 -0.545 0.000 2.502 73 N HA 0.736 5.476 4.740 0.000 0.000 0.280 73 N C -1.165 173.831 175.510 -0.857 0.000 1.223 73 N CA -0.400 52.077 53.050 -0.955 0.000 0.966 73 N CB 1.012 38.542 38.487 -1.594 0.000 1.203 73 N HN 0.445 nan 8.380 nan 0.000 0.565 74 I N 0.129 120.333 120.570 -0.611 0.000 2.689 74 I HA 0.485 4.655 4.170 0.000 0.000 0.299 74 I C 0.408 176.498 176.117 -0.044 0.000 1.059 74 I CA -0.597 60.527 61.300 -0.294 0.000 1.055 74 I CB 1.724 39.512 38.000 -0.354 0.000 1.243 74 I HN 0.290 nan 8.210 nan 0.000 0.425 75 R N 3.821 124.363 120.500 0.071 0.000 2.643 75 R HA 0.443 4.783 4.340 0.000 0.000 0.272 75 R C -1.834 174.441 176.300 -0.042 0.000 0.995 75 R CA -1.572 54.544 56.100 0.026 0.000 1.032 75 R CB 0.580 30.859 30.300 -0.035 0.000 1.126 75 R HN 0.275 nan 8.270 nan 0.000 0.505 76 P HA -0.228 nan 4.420 nan 0.000 0.217 76 P C 1.015 178.293 177.300 -0.037 0.000 1.148 76 P CA 1.591 64.657 63.100 -0.057 0.000 0.834 76 P CB 0.155 31.822 31.700 -0.055 0.000 0.783 77 S N -2.117 113.564 115.700 -0.031 0.000 2.419 77 S HA -0.015 4.455 4.470 0.000 0.000 0.233 77 S C 1.857 176.463 174.600 0.010 0.000 1.016 77 S CA 1.240 59.431 58.200 -0.016 0.000 0.974 77 S CB -1.301 61.884 63.200 -0.026 0.000 0.786 77 S HN 0.333 nan 8.310 nan 0.000 0.492 78 G N 0.635 109.449 108.800 0.024 0.000 2.211 78 G HA2 -0.224 3.736 3.960 0.000 0.000 0.201 78 G HA3 -0.224 3.736 3.960 0.000 0.000 0.201 78 G C -0.195 174.731 174.900 0.043 0.000 0.997 78 G CA 0.019 45.176 45.100 0.096 0.000 0.652 78 G HN 0.602 nan 8.290 nan 0.000 0.500 79 E N 1.106 121.303 120.200 -0.005 0.000 2.351 79 E HA 0.400 4.750 4.350 0.000 0.000 0.266 79 E C 0.208 176.789 176.600 -0.032 0.000 1.031 79 E CA -0.243 56.137 56.400 -0.033 0.000 0.911 79 E CB 0.748 30.436 29.700 -0.020 0.000 0.986 79 E HN 0.129 nan 8.360 nan 0.000 0.446 80 V N 6.368 126.181 119.914 -0.168 0.000 2.509 80 V HA 0.271 4.392 4.120 0.000 0.000 0.284 80 V C -0.449 175.629 176.094 -0.027 0.000 1.047 80 V CA -0.171 61.981 62.300 -0.246 0.000 0.952 80 V CB 0.308 31.819 31.823 -0.521 0.000 0.988 80 V HN 0.597 nan 8.190 nan 0.000 0.469 81 Y N 2.482 122.690 120.300 -0.153 0.000 2.597 81 Y HA 0.717 5.267 4.550 0.000 0.000 0.340 81 Y C -1.028 174.856 175.900 -0.027 0.000 1.097 81 Y CA -1.670 56.381 58.100 -0.082 0.000 1.037 81 Y CB 1.251 39.660 38.460 -0.086 0.000 1.305 81 Y HN 0.368 nan 8.280 nan 0.000 0.463 82 L N 2.931 124.241 121.223 0.146 0.000 2.361 82 L HA 0.177 4.518 4.340 0.000 0.000 0.278 82 L C 0.886 177.847 176.870 0.152 0.000 1.113 82 L CA -0.143 54.779 54.840 0.137 0.000 0.849 82 L CB 1.192 43.370 42.059 0.199 0.000 1.155 82 L HN 0.943 nan 8.230 nan 0.000 0.452 83 S N 1.064 116.837 115.700 0.121 0.000 2.442 83 S HA -0.130 4.341 4.470 0.000 0.000 0.236 83 S C 0.553 175.315 174.600 0.270 0.000 1.007 83 S CA 1.159 59.468 58.200 0.182 0.000 0.965 83 S CB -0.191 63.205 63.200 0.326 0.000 0.773 83 S HN 0.735 nan 8.310 nan 0.000 0.504 84 D N 0.035 120.616 120.400 0.302 0.000 2.584 84 D HA 0.087 4.728 4.640 0.000 0.000 0.238 84 D C 0.903 177.405 176.300 0.337 0.000 1.302 84 D CA 0.066 54.271 54.000 0.341 0.000 0.884 84 D CB 0.250 41.298 40.800 0.412 0.000 1.456 84 D HN 0.102 nan 8.370 nan 0.000 0.528 85 T N -0.616 114.117 114.554 0.298 0.000 2.897 85 T HA -0.158 4.192 4.350 0.000 0.000 0.271 85 T C 1.778 176.653 174.700 0.291 0.000 1.084 85 T CA 0.582 62.839 62.100 0.261 0.000 1.123 85 T CB -0.406 68.601 68.868 0.232 0.000 0.865 85 T HN 0.576 nan 8.240 nan 0.000 0.496 86 W N 2.028 123.439 121.300 0.185 0.000 2.352 86 W HA -0.115 4.545 4.660 0.000 0.000 0.322 86 W C 2.585 179.199 176.519 0.158 0.000 1.208 86 W CA 1.369 58.820 57.345 0.177 0.000 1.286 86 W CB -0.684 28.909 29.460 0.223 0.000 1.167 86 W HN 0.410 nan 8.180 nan 0.000 0.469 87 A N 1.164 124.096 122.820 0.186 0.000 1.859 87 A HA -0.296 4.024 4.320 0.000 0.000 0.217 87 A C 1.624 179.253 177.584 0.074 0.000 1.198 87 A CA 2.503 54.568 52.037 0.047 0.000 0.629 87 A CB -1.328 17.824 19.000 0.252 0.000 0.830 87 A HN 0.375 nan 8.150 nan 0.000 0.446 88 D N -0.814 119.707 120.400 0.201 0.000 2.087 88 D HA -0.112 4.529 4.640 0.000 0.000 0.192 88 D C 2.004 178.288 176.300 -0.027 0.000 0.993 88 D CA 2.573 56.675 54.000 0.170 0.000 0.828 88 D CB -0.526 40.418 40.800 0.240 0.000 0.968 88 D HN 0.633 nan 8.370 nan 0.000 0.448 89 T N -3.880 110.657 114.554 -0.028 0.000 2.969 89 T HA 0.139 4.490 4.350 0.000 0.000 0.258 89 T C 0.780 175.433 174.700 -0.078 0.000 0.962 89 T CA -0.275 61.762 62.100 -0.105 0.000 0.903 89 T CB 0.550 69.384 68.868 -0.056 0.000 1.177 89 T HN -0.164 nan 8.240 nan 0.000 0.511 90 D N 1.052 121.397 120.400 -0.092 0.000 2.470 90 D HA 0.173 4.813 4.640 0.000 0.000 0.238 90 D C 0.689 176.803 176.300 -0.309 0.000 1.054 90 D CA 0.117 54.094 54.000 -0.039 0.000 0.896 90 D CB 0.132 41.047 40.800 0.192 0.000 1.118 90 D HN 0.391 nan 8.370 nan 0.000 0.497 91 K N 1.230 121.084 120.400 -0.911 0.000 2.524 91 K HA -0.070 4.250 4.320 0.000 0.000 0.279 91 K C -0.734 175.446 176.600 -0.700 0.000 0.993 91 K CA 0.241 55.730 56.287 -1.329 0.000 1.030 91 K CB 0.238 31.768 32.500 -1.617 0.000 0.891 91 K HN -0.077 nan 8.250 nan 0.000 0.488 92 H N 2.802 121.408 119.070 -0.773 0.000 2.552 92 H HA 0.200 4.756 4.556 0.000 0.000 0.311 92 H C -0.894 174.126 175.328 -0.513 0.000 1.071 92 H CA -0.195 55.411 56.048 -0.738 0.000 1.307 92 H CB 0.378 29.451 29.762 -1.149 0.000 1.416 92 H HN 0.441 nan 8.280 nan 0.000 0.464 93 Y N 3.099 123.285 120.300 -0.190 0.000 2.334 93 Y HA 0.231 4.781 4.550 0.000 0.000 0.325 93 Y C -1.614 174.239 175.900 -0.078 0.000 1.308 93 Y CA -2.394 55.638 58.100 -0.114 0.000 1.389 93 Y CB 0.333 38.709 38.460 -0.140 0.000 1.328 93 Y HN 0.580 nan 8.280 nan 0.000 0.532 94 P HA -0.026 nan 4.420 nan 0.000 0.257 94 P C 0.343 177.669 177.300 0.044 0.000 1.162 94 P CA 2.169 65.317 63.100 0.082 0.000 0.762 94 P CB 0.024 31.770 31.700 0.077 0.000 0.753 95 G N 2.275 111.088 108.800 0.022 0.000 2.201 95 G HA2 -0.156 3.804 3.960 0.000 0.000 0.212 95 G HA3 -0.156 3.804 3.960 0.000 0.000 0.212 95 G C -0.383 174.505 174.900 -0.020 0.000 0.994 95 G CA -0.483 44.618 45.100 0.001 0.000 0.644 95 G HN 0.504 nan 8.290 nan 0.000 0.508 96 D N 1.705 122.066 120.400 -0.066 0.000 2.359 96 D HA 0.443 5.083 4.640 0.000 0.000 0.230 96 D C 0.443 176.654 176.300 -0.149 0.000 1.118 96 D CA -0.162 53.727 54.000 -0.185 0.000 0.844 96 D CB 1.121 41.585 40.800 -0.560 0.000 1.059 96 D HN 0.277 nan 8.370 nan 0.000 0.493 97 K N 1.535 121.905 120.400 -0.050 0.000 2.451 97 K HA -0.031 4.289 4.320 0.000 0.000 0.280 97 K C 0.626 177.247 176.600 0.035 0.000 1.020 97 K CA -0.035 56.273 56.287 0.035 0.000 1.008 97 K CB 1.034 33.577 32.500 0.072 0.000 0.917 97 K HN 0.538 nan 8.250 nan 0.000 0.478 98 W N 2.483 123.840 121.300 0.094 0.000 2.407 98 W HA -0.199 4.461 4.660 0.000 0.000 0.305 98 W C 1.675 178.213 176.519 0.031 0.000 1.196 98 W CA 1.478 58.821 57.345 -0.003 0.000 1.311 98 W CB 0.029 29.386 29.460 -0.172 0.000 1.135 98 W HN 0.796 nan 8.180 nan 0.000 0.514 99 D N -0.108 120.472 120.400 0.300 0.000 1.971 99 D HA -0.183 4.457 4.640 0.000 0.000 0.253 99 D C 0.051 176.451 176.300 0.167 0.000 1.019 99 D CA 1.089 55.208 54.000 0.197 0.000 0.947 99 D CB -1.316 39.568 40.800 0.140 0.000 1.256 99 D HN 0.164 nan 8.370 nan 0.000 0.493 100 E N 0.077 120.355 120.200 0.129 0.000 7.375 100 E HA -0.140 4.210 4.350 0.000 0.000 0.453 100 E C -2.178 174.486 176.600 0.107 0.000 0.326 100 E CA -0.199 56.270 56.400 0.115 0.000 0.628 100 E CB -0.302 29.479 29.700 0.135 0.000 0.945 100 E HN 0.331 nan 8.360 nan 0.000 0.319 101 P HA 0.297 nan 4.420 nan 0.000 0.268 101 P C 0.423 177.761 177.300 0.063 0.000 1.208 101 P CA 0.918 64.056 63.100 0.063 0.000 0.777 101 P CB 0.918 32.645 31.700 0.044 0.000 0.875 102 G N 0.978 109.812 108.800 0.057 0.000 2.619 102 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 102 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 102 G C -0.935 174.006 174.900 0.069 0.000 1.256 102 G CA -0.740 44.389 45.100 0.047 0.000 0.826 102 G HN 0.803 nan 8.290 nan 0.000 0.619 103 N N 1.083 119.818 118.700 0.057 0.000 2.420 103 N HA 0.459 5.199 4.740 0.000 0.000 0.249 103 N C -0.326 175.271 175.510 0.144 0.000 1.033 103 N CA -0.411 52.693 53.050 0.091 0.000 0.944 103 N CB 0.274 38.779 38.487 0.031 0.000 1.113 103 N HN 0.562 nan 8.380 nan 0.000 0.502 104 N N 1.630 120.420 118.700 0.150 0.000 2.335 104 N HA 0.409 5.149 4.740 0.000 0.000 0.304 104 N C -1.034 174.247 175.510 -0.382 0.000 1.135 104 N CA -0.523 52.477 53.050 -0.084 0.000 0.817 104 N CB 1.864 40.238 38.487 -0.187 0.000 1.294 104 N HN 0.168 nan 8.380 nan 0.000 0.497 105 V N 0.037 119.442 119.914 -0.849 0.000 2.532 105 V HA 0.609 4.729 4.120 0.000 0.000 0.295 105 V C -0.587 174.786 176.094 -1.202 0.000 1.041 105 V CA -0.407 61.270 62.300 -1.038 0.000 0.926 105 V CB 0.543 31.677 31.823 -1.150 0.000 0.992 105 V HN 0.613 nan 8.190 nan 0.000 0.457 106 Y N 1.584 121.621 120.300 -0.439 0.000 3.334 106 Y HA 0.805 5.356 4.550 0.000 0.000 0.288 106 Y C 1.407 177.102 175.900 -0.342 0.000 1.847 106 Y CA 0.271 58.115 58.100 -0.426 0.000 0.836 106 Y CB -0.035 38.075 38.460 -0.583 0.000 1.351 106 Y HN 1.098 nan 8.280 nan 0.000 0.673 107 G N 0.114 108.842 108.800 -0.119 0.000 2.601 107 G HA2 -0.285 3.675 3.960 0.000 0.000 0.261 107 G HA3 -0.285 3.675 3.960 0.000 0.000 0.261 107 G C 0.654 175.558 174.900 0.007 0.000 1.289 107 G CA -0.078 44.949 45.100 -0.121 0.000 0.920 107 G HN 0.809 nan 8.290 nan 0.000 0.571 108 C N -0.582 118.701 119.300 -0.029 0.000 2.448 108 C HA 0.141 4.601 4.460 0.000 0.000 0.280 108 C C 2.996 177.727 174.990 -0.431 0.000 1.398 108 C CA 1.139 60.045 59.018 -0.188 0.000 1.774 108 C CB -1.399 26.337 27.740 -0.008 0.000 1.888 108 C HN 0.521 nan 8.230 nan 0.000 0.519 109 I N 1.489 121.790 120.570 -0.448 0.000 2.202 109 I HA -0.178 3.992 4.170 0.000 0.000 0.242 109 I C 2.545 178.379 176.117 -0.472 0.000 1.091 109 I CA 1.616 62.578 61.300 -0.563 0.000 1.368 109 I CB -0.388 37.302 38.000 -0.516 0.000 1.058 109 I HN 0.267 nan 8.210 nan 0.000 0.410 110 K N -0.098 120.064 120.400 -0.396 0.000 2.057 110 K HA -0.231 4.089 4.320 0.000 0.000 0.207 110 K C 2.121 178.569 176.600 -0.255 0.000 1.049 110 K CA 1.291 57.380 56.287 -0.330 0.000 0.931 110 K CB 0.002 32.303 32.500 -0.332 0.000 0.714 110 K HN 0.224 nan 8.250 nan 0.000 0.440 111 Q N 0.196 119.813 119.800 -0.304 0.000 2.124 111 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 111 Q C 2.058 177.843 176.000 -0.358 0.000 0.977 111 Q CA 1.550 57.137 55.803 -0.360 0.000 0.850 111 Q CB -0.185 28.237 28.738 -0.527 0.000 0.901 111 Q HN 0.457 nan 8.270 nan 0.000 0.429 112 M N -1.064 118.297 119.600 -0.399 0.000 2.200 112 M HA -0.159 4.321 4.480 0.000 0.000 0.265 112 M C 1.912 178.036 176.300 -0.294 0.000 1.066 112 M CA 1.114 56.192 55.300 -0.370 0.000 1.127 112 M CB -0.242 32.095 32.600 -0.438 0.000 1.379 112 M HN 0.133 nan 8.290 nan 0.000 0.420 113 Y N 0.968 121.040 120.300 -0.381 0.000 2.242 113 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 113 Y C 1.775 177.547 175.900 -0.214 0.000 1.137 113 Y CA 1.557 59.476 58.100 -0.302 0.000 1.181 113 Y CB -0.149 38.107 38.460 -0.339 0.000 0.989 113 Y HN 0.088 nan 8.280 nan 0.000 0.527 114 L N -0.720 120.391 121.223 -0.187 0.000 2.141 114 L HA -0.225 4.115 4.340 0.000 0.000 0.209 114 L C 2.375 179.106 176.870 -0.231 0.000 1.094 114 L CA 0.938 55.660 54.840 -0.197 0.000 0.763 114 L CB -0.589 41.382 42.059 -0.147 0.000 0.908 114 L HN 0.268 nan 8.230 nan 0.000 0.437 115 L N -0.372 120.710 121.223 -0.236 0.000 2.046 115 L HA -0.214 4.126 4.340 0.000 0.000 0.208 115 L C 2.725 179.479 176.870 -0.192 0.000 1.077 115 L CA 1.350 56.073 54.840 -0.196 0.000 0.747 115 L CB -0.404 41.539 42.059 -0.192 0.000 0.896 115 L HN 0.233 nan 8.230 nan 0.000 0.432 116 K N 0.020 120.267 120.400 -0.255 0.000 2.057 116 K HA -0.190 4.130 4.320 0.000 0.000 0.207 116 K C 2.148 178.577 176.600 -0.286 0.000 1.049 116 K CA 1.208 57.342 56.287 -0.257 0.000 0.931 116 K CB -0.051 32.260 32.500 -0.314 0.000 0.714 116 K HN 0.254 nan 8.250 nan 0.000 0.440 117 K N 0.641 120.801 120.400 -0.399 0.000 2.057 117 K HA -0.088 4.232 4.320 0.000 0.000 0.207 117 K C 1.851 178.346 176.600 -0.176 0.000 1.049 117 K CA 1.204 57.308 56.287 -0.305 0.000 0.931 117 K CB 0.009 32.333 32.500 -0.294 0.000 0.714 117 K HN 0.132 nan 8.250 nan 0.000 0.440 118 N N 0.700 119.305 118.700 -0.158 0.000 2.250 118 N HA -0.063 4.677 4.740 0.000 0.000 0.181 118 N C -0.009 175.448 175.510 -0.089 0.000 1.017 118 N CA 0.768 53.754 53.050 -0.107 0.000 0.866 118 N CB 0.050 38.478 38.487 -0.097 0.000 0.985 118 N HN 0.205 nan 8.380 nan 0.000 0.429 119 N N 1.576 120.220 118.700 -0.094 0.000 2.626 119 N HA 0.182 4.922 4.740 0.000 0.000 0.242 119 N C 0.297 175.767 175.510 -0.067 0.000 1.005 119 N CA -0.303 52.708 53.050 -0.065 0.000 0.905 119 N CB 1.359 39.819 38.487 -0.045 0.000 1.128 119 N HN -0.043 nan 8.380 nan 0.000 0.512 120 R N 0.836 121.300 120.500 -0.060 0.000 2.280 120 R HA -0.030 4.310 4.340 0.000 0.000 0.207 120 R C 0.890 177.168 176.300 -0.036 0.000 1.043 120 R CA 0.501 56.570 56.100 -0.053 0.000 1.006 120 R CB -0.394 29.878 30.300 -0.047 0.000 0.885 120 R HN 0.466 nan 8.270 nan 0.000 0.467 121 N N 0.388 119.068 118.700 -0.033 0.000 2.322 121 N HA -0.016 4.724 4.740 0.000 0.000 0.194 121 N C -0.719 174.764 175.510 -0.045 0.000 1.126 121 N CA -0.016 53.014 53.050 -0.033 0.000 0.845 121 N CB 0.201 38.670 38.487 -0.030 0.000 0.976 121 N HN -0.038 nan 8.380 nan 0.000 0.475 122 L N 1.189 122.393 121.223 -0.032 0.000 2.255 122 L HA 0.415 4.755 4.340 0.000 0.000 0.289 122 L C -0.455 176.419 176.870 0.007 0.000 1.046 122 L CA -0.348 54.480 54.840 -0.020 0.000 0.816 122 L CB 0.499 42.553 42.059 -0.008 0.000 1.197 122 L HN -0.118 nan 8.230 nan 0.000 0.427 123 K N 1.977 122.401 120.400 0.040 0.000 2.090 123 K HA 0.742 5.062 4.320 0.000 0.000 0.249 123 K C -0.325 176.401 176.600 0.211 0.000 0.995 123 K CA -0.440 55.951 56.287 0.173 0.000 0.914 123 K CB 1.372 34.068 32.500 0.326 0.000 1.057 123 K HN 0.699 nan 8.250 nan 0.000 0.462 124 T N -0.866 113.844 114.554 0.259 0.000 2.893 124 T HA 0.698 5.048 4.350 0.000 0.000 0.293 124 T C -0.988 173.973 174.700 0.434 0.000 1.027 124 T CA -0.959 61.321 62.100 0.300 0.000 0.988 124 T CB 0.768 69.748 68.868 0.187 0.000 1.043 124 T HN 0.137 nan 8.240 nan 0.000 0.461 125 L N 1.991 123.403 121.223 0.315 0.000 2.401 125 L HA 0.547 4.887 4.340 0.000 0.000 0.266 125 L C -0.397 176.302 176.870 -0.285 0.000 0.991 125 L CA -0.897 53.998 54.840 0.092 0.000 0.818 125 L CB 2.150 44.237 42.059 0.047 0.000 1.321 125 L HN 0.705 nan 8.230 nan 0.000 0.413 126 L N 1.547 122.253 121.223 -0.861 0.000 2.331 126 L HA 0.438 4.778 4.340 0.000 0.000 0.278 126 L C 0.005 176.766 176.870 -0.182 0.000 1.106 126 L CA 0.117 54.450 54.840 -0.845 0.000 0.824 126 L CB 1.458 42.955 42.059 -0.936 0.000 1.142 126 L HN 0.688 nan 8.230 nan 0.000 0.443 127 S N 5.223 120.956 115.700 0.055 0.000 2.478 127 S HA 0.632 5.102 4.470 0.000 0.000 0.312 127 S C -0.618 174.277 174.600 0.493 0.000 1.094 127 S CA -0.646 57.743 58.200 0.314 0.000 1.081 127 S CB 0.754 64.196 63.200 0.403 0.000 1.007 127 S HN 0.457 nan 8.310 nan 0.000 0.475 128 I N 4.625 125.495 120.570 0.500 0.000 2.406 128 I HA 0.717 4.887 4.170 0.000 0.000 0.290 128 I C 0.881 177.304 176.117 0.510 0.000 0.999 128 I CA -0.252 61.307 61.300 0.432 0.000 1.124 128 I CB 1.360 39.552 38.000 0.320 0.000 1.289 128 I HN 0.936 nan 8.210 nan 0.000 0.441 129 G N 4.081 113.027 108.800 0.243 0.000 2.390 129 G HA2 0.393 4.353 3.960 0.000 0.000 0.202 129 G HA3 0.393 4.353 3.960 0.000 0.000 0.202 129 G C -0.083 174.413 174.900 -0.675 0.000 1.210 129 G CA 0.103 45.249 45.100 0.078 0.000 1.271 129 G HN 1.600 nan 8.290 nan 0.000 0.543 130 G N -2.088 106.197 108.800 -0.857 0.000 2.570 130 G HA2 0.174 4.134 3.960 0.000 0.000 0.686 130 G HA3 0.174 4.134 3.960 0.000 0.000 0.686 130 G C 0.636 175.234 174.900 -0.503 0.000 1.257 130 G CA 0.417 44.766 45.100 -1.251 0.000 0.846 130 G HN 1.905 nan 8.290 nan 0.000 0.627 131 W N 0.352 121.387 121.300 -0.442 0.000 2.335 131 W HA -0.175 4.485 4.660 0.000 0.000 0.311 131 W C 2.172 178.539 176.519 -0.254 0.000 1.213 131 W CA 2.541 59.702 57.345 -0.305 0.000 1.274 131 W CB -0.561 28.751 29.460 -0.246 0.000 1.148 131 W HN 0.646 nan 8.180 nan 0.000 0.498 132 T N 0.003 114.320 114.554 -0.396 0.000 2.759 132 T HA -0.250 4.101 4.350 0.000 0.000 0.269 132 T C 1.210 175.718 174.700 -0.320 0.000 1.042 132 T CA 1.830 63.681 62.100 -0.415 0.000 1.140 132 T CB -0.592 68.009 68.868 -0.445 0.000 0.864 132 T HN 0.326 nan 8.240 nan 0.000 0.455 133 Y N -0.076 120.025 120.300 -0.332 0.000 2.449 133 Y HA 0.233 4.783 4.550 0.000 0.000 0.254 133 Y C 2.593 178.272 175.900 -0.369 0.000 1.140 133 Y CA -0.674 57.224 58.100 -0.336 0.000 1.272 133 Y CB 0.345 38.596 38.460 -0.348 0.000 1.114 133 Y HN 0.082 nan 8.280 nan 0.000 0.525 134 S N 1.238 116.829 115.700 -0.182 0.000 2.469 134 S HA -0.092 4.378 4.470 0.000 0.000 0.238 134 S C -0.698 173.808 174.600 -0.156 0.000 0.998 134 S CA 0.735 58.904 58.200 -0.052 0.000 0.957 134 S CB -1.061 62.072 63.200 -0.112 0.000 0.764 134 S HN 0.442 nan 8.310 nan 0.000 0.514 135 P HA -0.161 nan 4.420 nan 0.000 0.217 135 P C 0.129 177.322 177.300 -0.179 0.000 1.151 135 P CA 1.168 64.160 63.100 -0.179 0.000 0.849 135 P CB -0.395 31.199 31.700 -0.176 0.000 0.787 136 N N -1.611 116.946 118.700 -0.239 0.000 3.131 136 N HA 0.115 4.855 4.740 0.000 0.000 0.312 136 N C 0.022 175.249 175.510 -0.472 0.000 1.433 136 N CA -0.416 52.460 53.050 -0.289 0.000 1.141 136 N CB 0.031 38.368 38.487 -0.249 0.000 1.431 136 N HN 0.054 nan 8.380 nan 0.000 0.523 137 F N 1.467 121.062 119.950 -0.592 0.000 2.557 137 F HA 0.178 4.705 4.527 0.000 0.000 0.278 137 F C 2.305 177.557 175.800 -0.913 0.000 1.051 137 F CA 0.187 57.613 58.000 -0.955 0.000 1.357 137 F CB 0.214 38.039 39.000 -1.959 0.000 1.104 137 F HN 0.089 nan 8.300 nan 0.000 0.654 138 K N -0.173 119.934 120.400 -0.488 0.000 2.074 138 K HA -0.171 4.149 4.320 0.000 0.000 0.209 138 K C 1.581 178.128 176.600 -0.088 0.000 1.048 138 K CA 2.180 58.367 56.287 -0.165 0.000 0.926 138 K CB -1.384 31.153 32.500 0.061 0.000 0.713 138 K HN 0.195 nan 8.250 nan 0.000 0.444 139 T N 1.737 116.232 114.554 -0.099 0.000 2.701 139 T HA -0.066 4.284 4.350 0.000 0.000 0.263 139 T C -0.806 173.862 174.700 -0.054 0.000 1.040 139 T CA 1.245 63.309 62.100 -0.059 0.000 1.147 139 T CB -1.116 67.715 68.868 -0.062 0.000 0.865 139 T HN 0.285 nan 8.240 nan 0.000 0.426 140 P HA 0.018 nan 4.420 nan 0.000 0.217 140 P C 1.524 178.808 177.300 -0.026 0.000 1.150 140 P CA 1.362 64.445 63.100 -0.028 0.000 0.832 140 P CB -0.241 31.460 31.700 0.002 0.000 0.787 141 A N 0.881 123.654 122.820 -0.079 0.000 2.070 141 A HA -0.136 4.184 4.320 0.000 0.000 0.220 141 A C 2.339 179.945 177.584 0.037 0.000 1.159 141 A CA 2.017 54.032 52.037 -0.037 0.000 0.656 141 A CB -1.444 17.514 19.000 -0.070 0.000 0.800 141 A HN 0.404 nan 8.150 nan 0.000 0.453 142 S N -0.720 114.999 115.700 0.032 0.000 2.481 142 S HA 0.032 4.502 4.470 0.000 0.000 0.231 142 S C 0.970 175.589 174.600 0.031 0.000 0.996 142 S CA 0.837 59.064 58.200 0.045 0.000 0.942 142 S CB -0.821 62.402 63.200 0.038 0.000 0.768 142 S HN 0.793 nan 8.310 nan 0.000 0.520 143 T N -1.638 112.929 114.554 0.022 0.000 2.924 143 T HA 0.587 4.937 4.350 0.000 0.000 0.291 143 T C 0.416 175.130 174.700 0.024 0.000 1.045 143 T CA -0.662 61.451 62.100 0.021 0.000 1.015 143 T CB 1.963 70.840 68.868 0.015 0.000 1.103 143 T HN -0.066 nan 8.240 nan 0.000 0.496 144 E N 0.586 120.800 120.200 0.023 0.000 2.110 144 E HA -0.103 4.247 4.350 0.000 0.000 0.193 144 E C 1.662 178.280 176.600 0.030 0.000 0.988 144 E CA 1.563 57.978 56.400 0.025 0.000 0.804 144 E CB -0.246 29.467 29.700 0.022 0.000 0.745 144 E HN 0.791 nan 8.360 nan 0.000 0.458 145 E N -0.674 119.541 120.200 0.026 0.000 2.051 145 E HA -0.058 4.292 4.350 0.000 0.000 0.192 145 E C 2.045 178.668 176.600 0.038 0.000 0.991 145 E CA 1.284 57.700 56.400 0.027 0.000 0.799 145 E CB -0.801 28.909 29.700 0.017 0.000 0.748 145 E HN 0.379 nan 8.360 nan 0.000 0.449 146 G N 0.804 109.626 108.800 0.037 0.000 2.421 146 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 146 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 146 G C 1.551 176.509 174.900 0.097 0.000 1.171 146 G CA 0.893 46.024 45.100 0.052 0.000 0.775 146 G HN 0.120 nan 8.290 nan 0.000 0.543 147 R N -0.047 120.497 120.500 0.074 0.000 2.075 147 R HA 0.021 4.361 4.340 0.000 0.000 0.232 147 R C 2.621 179.002 176.300 0.135 0.000 1.126 147 R CA 1.176 57.331 56.100 0.092 0.000 0.963 147 R CB -0.190 30.131 30.300 0.034 0.000 0.858 147 R HN 0.089 nan 8.270 nan 0.000 0.435 148 K N 1.108 121.561 120.400 0.088 0.000 2.044 148 K HA -0.181 4.139 4.320 0.000 0.000 0.210 148 K C 1.875 178.527 176.600 0.087 0.000 1.049 148 K CA 1.556 57.890 56.287 0.078 0.000 0.927 148 K CB -0.225 32.305 32.500 0.051 0.000 0.713 148 K HN 0.002 nan 8.250 nan 0.000 0.443 149 K N -0.670 119.781 120.400 0.084 0.000 2.097 149 K HA -0.087 4.233 4.320 0.000 0.000 0.205 149 K C 2.016 178.662 176.600 0.077 0.000 1.050 149 K CA 1.006 57.330 56.287 0.062 0.000 0.938 149 K CB -0.314 32.213 32.500 0.046 0.000 0.718 149 K HN 0.055 nan 8.250 nan 0.000 0.442 150 F N 1.034 120.984 119.950 0.000 0.000 2.075 150 F HA -0.171 4.357 4.527 0.000 0.000 0.297 150 F C 2.011 177.819 175.800 0.014 0.000 1.113 150 F CA 1.723 59.726 58.000 0.006 0.000 1.218 150 F CB -0.748 38.267 39.000 0.024 0.000 0.984 150 F HN 0.107 nan 8.300 nan 0.000 0.472 151 A N 0.106 123.108 122.820 0.303 0.000 1.892 151 A HA -0.246 4.075 4.320 0.000 0.000 0.218 151 A C 1.990 179.604 177.584 0.051 0.000 1.188 151 A CA 2.241 54.392 52.037 0.190 0.000 0.631 151 A CB -1.163 17.929 19.000 0.153 0.000 0.822 151 A HN 0.479 nan 8.150 nan 0.000 0.447 152 D N -0.607 119.812 120.400 0.032 0.000 2.117 152 D HA -0.110 4.531 4.640 0.000 0.000 0.198 152 D C 2.376 178.644 176.300 -0.053 0.000 0.982 152 D CA 2.182 56.179 54.000 -0.006 0.000 0.828 152 D CB -0.775 40.029 40.800 0.006 0.000 0.967 152 D HN 0.642 nan 8.370 nan 0.000 0.464 153 T N -1.620 112.885 114.554 -0.082 0.000 2.821 153 T HA -0.072 4.278 4.350 0.000 0.000 0.267 153 T C 2.159 176.767 174.700 -0.154 0.000 1.046 153 T CA 1.414 63.445 62.100 -0.113 0.000 1.139 153 T CB -0.429 68.364 68.868 -0.126 0.000 0.871 153 T HN -0.086 nan 8.240 nan 0.000 0.454 154 S N 1.863 117.429 115.700 -0.223 0.000 2.359 154 S HA -0.015 4.455 4.470 0.000 0.000 0.224 154 S C 1.867 176.384 174.600 -0.139 0.000 1.035 154 S CA 1.232 59.304 58.200 -0.214 0.000 1.018 154 S CB -0.664 62.400 63.200 -0.227 0.000 0.876 154 S HN 0.391 nan 8.310 nan 0.000 0.448 155 L N 2.267 123.419 121.223 -0.117 0.000 2.056 155 L HA -0.005 4.336 4.340 0.000 0.000 0.207 155 L C 2.176 178.922 176.870 -0.207 0.000 1.078 155 L CA 1.831 56.571 54.840 -0.167 0.000 0.749 155 L CB -0.668 41.310 42.059 -0.136 0.000 0.901 155 L HN 0.149 nan 8.230 nan 0.000 0.433 156 K N -0.804 119.511 120.400 -0.141 0.000 2.020 156 K HA -0.226 4.094 4.320 0.000 0.000 0.212 156 K C 2.082 178.624 176.600 -0.097 0.000 1.050 156 K CA 1.864 58.081 56.287 -0.117 0.000 0.929 156 K CB -0.292 32.162 32.500 -0.078 0.000 0.714 156 K HN 0.269 nan 8.250 nan 0.000 0.443 157 L N 1.552 122.731 121.223 -0.072 0.000 2.017 157 L HA -0.172 4.168 4.340 0.000 0.000 0.208 157 L C 2.540 179.424 176.870 0.023 0.000 1.073 157 L CA 1.687 56.520 54.840 -0.012 0.000 0.745 157 L CB -0.954 41.089 42.059 -0.027 0.000 0.894 157 L HN 0.404 nan 8.230 nan 0.000 0.432 158 M N -0.042 119.537 119.600 -0.035 0.000 2.065 158 M HA -0.301 4.179 4.480 0.000 0.000 0.259 158 M C 2.119 178.351 176.300 -0.114 0.000 1.071 158 M CA 2.452 57.758 55.300 0.011 0.000 1.109 158 M CB -0.202 32.329 32.600 -0.115 0.000 1.313 158 M HN 0.280 nan 8.290 nan 0.000 0.408 159 K N -0.626 119.626 120.400 -0.248 0.000 2.283 159 K HA -0.083 4.237 4.320 0.000 0.000 0.202 159 K C 1.135 177.678 176.600 -0.095 0.000 1.048 159 K CA 1.772 57.937 56.287 -0.205 0.000 0.948 159 K CB -0.464 31.679 32.500 -0.596 0.000 0.742 159 K HN 0.387 nan 8.250 nan 0.000 0.458 160 D N 0.652 120.997 120.400 -0.093 0.000 2.183 160 D HA 0.017 4.657 4.640 0.000 0.000 0.205 160 D C 1.589 177.859 176.300 -0.050 0.000 0.962 160 D CA 1.002 54.993 54.000 -0.015 0.000 0.849 160 D CB 0.144 40.972 40.800 0.046 0.000 0.978 160 D HN 0.242 nan 8.370 nan 0.000 0.488 161 L N -0.434 120.693 121.223 -0.161 0.000 2.592 161 L HA 0.258 4.598 4.340 0.000 0.000 0.227 161 L C 1.028 177.462 176.870 -0.728 0.000 1.127 161 L CA 0.174 54.798 54.840 -0.360 0.000 0.884 161 L CB 0.270 42.226 42.059 -0.172 0.000 1.065 161 L HN 0.032 nan 8.230 nan 0.000 0.457 162 G N 0.168 108.406 108.800 -0.937 0.000 2.248 162 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 162 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 162 G C -0.224 174.165 174.900 -0.852 0.000 1.085 162 G CA -0.522 43.726 45.100 -1.421 0.000 0.845 162 G HN 0.086 nan 8.290 nan 0.000 0.494 163 F N 0.194 119.910 119.950 -0.391 0.000 2.397 163 F HA 0.443 4.970 4.527 0.000 0.000 0.331 163 F C 1.353 177.277 175.800 0.207 0.000 1.090 163 F CA -0.933 57.032 58.000 -0.058 0.000 1.065 163 F CB 1.114 40.070 39.000 -0.073 0.000 1.184 163 F HN 0.041 nan 8.300 nan 0.000 0.499 164 D N 1.156 121.875 120.400 0.531 0.000 2.355 164 D HA 0.207 4.847 4.640 0.000 0.000 0.218 164 D C 0.850 177.498 176.300 0.579 0.000 1.004 164 D CA 0.663 55.031 54.000 0.614 0.000 0.880 164 D CB 0.557 41.626 40.800 0.448 0.000 0.911 164 D HN 0.691 nan 8.370 nan 0.000 0.528 165 G N 0.656 109.675 108.800 0.365 0.000 2.321 165 G HA2 0.404 4.364 3.960 0.000 0.000 0.296 165 G HA3 0.404 4.364 3.960 0.000 0.000 0.296 165 G C -1.734 173.204 174.900 0.063 0.000 1.287 165 G CA -0.740 44.494 45.100 0.223 0.000 0.846 165 G HN 0.106 nan 8.290 nan 0.000 0.508 166 I N -2.340 118.250 120.570 0.033 0.000 2.828 166 I HA 0.863 5.033 4.170 0.000 0.000 0.302 166 I C -1.831 174.307 176.117 0.035 0.000 1.101 166 I CA -1.027 60.270 61.300 -0.006 0.000 1.031 166 I CB 2.738 40.745 38.000 0.010 0.000 1.231 166 I HN 0.420 nan 8.210 nan 0.000 0.427 167 D N 4.326 124.774 120.400 0.080 0.000 2.593 167 D HA 0.603 5.243 4.640 0.000 0.000 0.251 167 D C -1.190 175.282 176.300 0.286 0.000 1.140 167 D CA -0.201 53.885 54.000 0.143 0.000 0.855 167 D CB 1.691 42.590 40.800 0.165 0.000 1.267 167 D HN 0.539 nan 8.370 nan 0.000 0.532 168 I N 2.668 123.418 120.570 0.299 0.000 2.428 168 I HA 0.289 4.459 4.170 0.000 0.000 0.296 168 I C -0.137 176.185 176.117 0.342 0.000 0.985 168 I CA -0.335 61.202 61.300 0.394 0.000 1.260 168 I CB 1.585 39.809 38.000 0.373 0.000 1.389 168 I HN 0.291 nan 8.210 nan 0.000 0.484 169 D N 5.403 126.001 120.400 0.331 0.000 2.400 169 D HA 0.109 4.749 4.640 0.000 0.000 0.272 169 D C -1.691 174.614 176.300 0.008 0.000 1.220 169 D CA -0.380 53.741 54.000 0.202 0.000 0.897 169 D CB 0.389 41.356 40.800 0.277 0.000 1.134 169 D HN 0.311 nan 8.370 nan 0.000 0.507 170 W N 3.806 124.759 121.300 -0.578 0.000 2.311 170 W HA 0.407 5.067 4.660 0.000 0.000 0.317 170 W C -0.814 175.336 176.519 -0.616 0.000 1.065 170 W CA -1.030 55.732 57.345 -0.972 0.000 1.364 170 W CB 0.382 28.758 29.460 -1.807 0.000 1.233 170 W HN 0.234 nan 8.180 nan 0.000 0.409 171 E N 6.415 126.465 120.200 -0.251 0.000 2.173 171 E HA 0.242 4.592 4.350 0.000 0.000 0.249 171 E C -1.454 174.810 176.600 -0.561 0.000 0.923 171 E CA -0.419 55.412 56.400 -0.949 0.000 0.754 171 E CB 1.035 30.212 29.700 -0.871 0.000 1.177 171 E HN 0.277 nan 8.360 nan 0.000 0.430 172 Y N 0.531 120.841 120.300 0.015 0.000 2.562 172 Y HA 0.281 4.831 4.550 0.000 0.000 0.345 172 Y C -2.370 173.194 175.900 -0.560 0.000 1.045 172 Y CA -2.962 54.994 58.100 -0.239 0.000 1.028 172 Y CB 1.571 39.973 38.460 -0.096 0.000 1.297 172 Y HN 0.311 nan 8.280 nan 0.000 0.463 173 P HA -0.056 nan 4.420 nan 0.000 0.253 173 P C 0.348 177.480 177.300 -0.280 0.000 1.170 173 P CA 0.574 63.115 63.100 -0.931 0.000 0.806 173 P CB 0.288 31.339 31.700 -1.081 0.000 0.775 174 E N 2.652 122.802 120.200 -0.083 0.000 2.481 174 E HA -0.053 4.297 4.350 0.000 0.000 0.195 174 E C -0.165 176.428 176.600 -0.010 0.000 1.047 174 E CA 0.315 56.712 56.400 -0.004 0.000 0.867 174 E CB -0.052 29.680 29.700 0.054 0.000 0.858 174 E HN 0.496 nan 8.360 nan 0.000 0.513 175 D N -0.854 119.531 120.400 -0.024 0.000 2.652 175 D HA 0.050 4.690 4.640 0.000 0.000 0.285 175 D C 0.519 176.807 176.300 -0.020 0.000 1.173 175 D CA -0.739 53.256 54.000 -0.009 0.000 0.981 175 D CB 0.746 41.555 40.800 0.015 0.000 1.440 175 D HN -0.169 nan 8.370 nan 0.000 0.485 176 E N 0.046 120.243 120.200 -0.005 0.000 2.077 176 E HA -0.233 4.117 4.350 0.000 0.000 0.193 176 E C 1.652 178.256 176.600 0.007 0.000 0.989 176 E CA 1.951 58.350 56.400 -0.001 0.000 0.800 176 E CB -0.064 29.640 29.700 0.006 0.000 0.746 176 E HN 0.383 nan 8.360 nan 0.000 0.452 177 K N 0.515 120.927 120.400 0.019 0.000 2.026 177 K HA -0.140 4.180 4.320 0.000 0.000 0.208 177 K C 2.144 178.775 176.600 0.051 0.000 1.048 177 K CA 1.972 58.281 56.287 0.037 0.000 0.929 177 K CB -0.320 32.205 32.500 0.043 0.000 0.713 177 K HN 0.234 nan 8.250 nan 0.000 0.439 178 Q N -0.443 119.383 119.800 0.043 0.000 2.170 178 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 178 Q C 2.083 178.023 176.000 -0.101 0.000 0.976 178 Q CA 1.342 57.177 55.803 0.052 0.000 0.858 178 Q CB -0.195 28.553 28.738 0.015 0.000 0.907 178 Q HN 0.485 nan 8.270 nan 0.000 0.433 179 A N 1.597 124.362 122.820 -0.092 0.000 1.873 179 A HA -0.207 4.113 4.320 0.000 0.000 0.215 179 A C 1.732 179.339 177.584 0.038 0.000 1.186 179 A CA 1.566 53.574 52.037 -0.048 0.000 0.616 179 A CB -0.462 18.520 19.000 -0.030 0.000 0.823 179 A HN 0.290 nan 8.150 nan 0.000 0.442 180 N N 0.853 119.576 118.700 0.038 0.000 2.166 180 N HA -0.125 4.615 4.740 0.000 0.000 0.186 180 N C 1.109 176.663 175.510 0.073 0.000 1.019 180 N CA 1.522 54.601 53.050 0.049 0.000 0.856 180 N CB -0.486 38.026 38.487 0.041 0.000 0.993 180 N HN 0.441 nan 8.380 nan 0.000 0.426 181 D N -0.066 120.397 120.400 0.105 0.000 2.144 181 D HA -0.122 4.518 4.640 0.000 0.000 0.199 181 D C 1.616 178.060 176.300 0.240 0.000 0.984 181 D CA 0.506 54.601 54.000 0.158 0.000 0.834 181 D CB -0.304 40.631 40.800 0.225 0.000 0.955 181 D HN 0.141 nan 8.370 nan 0.000 0.465 182 F N 1.406 121.366 119.950 0.015 0.000 2.186 182 F HA -0.127 4.400 4.527 0.000 0.000 0.299 182 F C 2.169 177.921 175.800 -0.080 0.000 1.090 182 F CA 0.400 58.382 58.000 -0.030 0.000 1.307 182 F CB -0.593 38.258 39.000 -0.247 0.000 1.019 182 F HN -0.218 nan 8.300 nan 0.000 0.489 183 V N 0.630 120.548 119.914 0.007 0.000 2.261 183 V HA -0.313 3.807 4.120 0.000 0.000 0.246 183 V C 2.640 178.615 176.094 -0.198 0.000 1.047 183 V CA 1.884 64.119 62.300 -0.108 0.000 1.015 183 V CB -0.843 30.983 31.823 0.004 0.000 0.642 183 V HN 0.280 nan 8.190 nan 0.000 0.446 184 L N -0.797 120.373 121.223 -0.088 0.000 2.083 184 L HA -0.183 4.157 4.340 0.000 0.000 0.209 184 L C 2.456 179.248 176.870 -0.130 0.000 1.083 184 L CA 1.161 55.934 54.840 -0.111 0.000 0.752 184 L CB -0.573 41.472 42.059 -0.025 0.000 0.899 184 L HN 0.348 nan 8.230 nan 0.000 0.433 185 L N -0.520 120.667 121.223 -0.061 0.000 2.046 185 L HA -0.204 4.136 4.340 0.000 0.000 0.208 185 L C 2.314 179.107 176.870 -0.129 0.000 1.077 185 L CA 1.590 56.387 54.840 -0.071 0.000 0.747 185 L CB -0.397 41.651 42.059 -0.019 0.000 0.896 185 L HN 0.047 nan 8.230 nan 0.000 0.432 186 L N 0.125 121.220 121.223 -0.214 0.000 2.012 186 L HA -0.250 4.090 4.340 0.000 0.000 0.210 186 L C 2.624 179.226 176.870 -0.446 0.000 1.073 186 L CA 2.049 56.706 54.840 -0.305 0.000 0.748 186 L CB -1.162 40.651 42.059 -0.411 0.000 0.891 186 L HN 0.419 nan 8.230 nan 0.000 0.431 187 K N -0.768 119.139 120.400 -0.823 0.000 2.074 187 K HA -0.231 4.089 4.320 0.000 0.000 0.209 187 K C 1.987 178.451 176.600 -0.226 0.000 1.048 187 K CA 1.587 57.413 56.287 -0.769 0.000 0.926 187 K CB -0.126 31.970 32.500 -0.674 0.000 0.713 187 K HN 0.305 nan 8.250 nan 0.000 0.444 188 A N 0.954 123.691 122.820 -0.138 0.000 1.865 188 A HA -0.215 4.105 4.320 0.000 0.000 0.217 188 A C 2.484 180.092 177.584 0.039 0.000 1.191 188 A CA 1.878 53.906 52.037 -0.014 0.000 0.623 188 A CB -1.123 17.890 19.000 0.021 0.000 0.826 188 A HN 0.607 nan 8.150 nan 0.000 0.444 189 C N -1.529 117.801 119.300 0.051 0.000 2.440 189 C HA 0.012 4.472 4.460 0.000 0.000 0.278 189 C C 2.793 177.841 174.990 0.097 0.000 1.295 189 C CA 1.239 60.322 59.018 0.109 0.000 1.738 189 C CB -1.231 26.599 27.740 0.151 0.000 1.987 189 C HN 0.738 nan 8.230 nan 0.000 0.492 190 R N 1.694 122.241 120.500 0.077 0.000 2.066 190 R HA -0.078 4.262 4.340 0.000 0.000 0.232 190 R C 1.960 178.345 176.300 0.142 0.000 1.131 190 R CA 1.683 57.868 56.100 0.142 0.000 0.955 190 R CB -0.600 29.848 30.300 0.248 0.000 0.851 190 R HN 0.573 nan 8.270 nan 0.000 0.432 191 E N -0.140 120.127 120.200 0.112 0.000 2.077 191 E HA -0.190 4.160 4.350 0.000 0.000 0.193 191 E C 1.932 178.599 176.600 0.113 0.000 0.989 191 E CA 1.216 57.680 56.400 0.107 0.000 0.800 191 E CB -0.214 29.533 29.700 0.079 0.000 0.746 191 E HN 0.486 nan 8.360 nan 0.000 0.452 192 A N 1.230 124.113 122.820 0.105 0.000 1.851 192 A HA -0.201 4.120 4.320 0.000 0.000 0.216 192 A C 2.151 179.820 177.584 0.142 0.000 1.195 192 A CA 1.269 53.370 52.037 0.106 0.000 0.622 192 A CB -0.665 18.387 19.000 0.086 0.000 0.831 192 A HN 0.117 nan 8.150 nan 0.000 0.444 193 L N 0.080 121.396 121.223 0.155 0.000 2.046 193 L HA -0.175 4.165 4.340 0.000 0.000 0.208 193 L C 1.937 179.002 176.870 0.324 0.000 1.077 193 L CA 2.137 57.111 54.840 0.225 0.000 0.747 193 L CB -0.792 41.403 42.059 0.225 0.000 0.896 193 L HN 0.349 nan 8.230 nan 0.000 0.432 194 D N -0.726 119.819 120.400 0.242 0.000 2.117 194 D HA -0.143 4.497 4.640 0.000 0.000 0.197 194 D C 2.253 178.671 176.300 0.196 0.000 0.987 194 D CA 1.370 55.497 54.000 0.212 0.000 0.829 194 D CB -0.185 40.709 40.800 0.156 0.000 0.961 194 D HN 0.323 nan 8.370 nan 0.000 0.460 195 A N -0.154 122.774 122.820 0.181 0.000 1.940 195 A HA -0.231 4.089 4.320 0.000 0.000 0.219 195 A C 2.182 179.884 177.584 0.196 0.000 1.176 195 A CA 1.344 53.473 52.037 0.153 0.000 0.631 195 A CB -1.084 17.997 19.000 0.135 0.000 0.814 195 A HN 0.421 nan 8.150 nan 0.000 0.446 196 Y N 0.801 121.181 120.300 0.134 0.000 2.242 196 Y HA -0.156 4.394 4.550 0.000 0.000 0.291 196 Y C 2.690 178.761 175.900 0.285 0.000 1.137 196 Y CA 1.739 59.947 58.100 0.180 0.000 1.181 196 Y CB -0.075 38.467 38.460 0.137 0.000 0.989 196 Y HN 0.314 nan 8.280 nan 0.000 0.527 197 S N 0.331 116.210 115.700 0.299 0.000 2.383 197 S HA -0.175 4.295 4.470 0.000 0.000 0.227 197 S C 2.207 176.845 174.600 0.063 0.000 1.026 197 S CA 0.875 59.196 58.200 0.201 0.000 0.981 197 S CB -0.627 62.718 63.200 0.243 0.000 0.818 197 S HN 0.632 nan 8.310 nan 0.000 0.472 198 A N 1.927 124.782 122.820 0.058 0.000 1.902 198 A HA -0.115 4.205 4.320 0.000 0.000 0.217 198 A C 1.917 179.460 177.584 -0.068 0.000 1.181 198 A CA 1.409 53.451 52.037 0.009 0.000 0.623 198 A CB -0.452 18.565 19.000 0.027 0.000 0.818 198 A HN 0.449 nan 8.150 nan 0.000 0.443 199 K N -1.108 119.214 120.400 -0.130 0.000 2.585 199 K HA -0.078 4.242 4.320 0.000 0.000 0.194 199 K C -0.494 175.723 176.600 -0.639 0.000 1.037 199 K CA 0.917 57.002 56.287 -0.336 0.000 0.964 199 K CB -0.195 32.080 32.500 -0.376 0.000 0.787 199 K HN 0.732 nan 8.250 nan 0.000 0.488 200 H N -1.794 117.180 119.070 -0.161 0.000 2.696 200 H HA 0.114 4.670 4.556 0.000 0.000 0.221 200 H C -2.297 172.971 175.328 -0.100 0.000 1.399 200 H CA -1.227 54.727 56.048 -0.157 0.000 1.408 200 H CB 1.065 30.673 29.762 -0.256 0.000 1.853 200 H HN -0.021 nan 8.280 nan 0.000 0.546 201 P HA -0.101 nan 4.420 nan 0.000 0.220 201 P C 0.484 177.780 177.300 -0.008 0.000 1.148 201 P CA 1.137 64.233 63.100 -0.008 0.000 0.803 201 P CB 0.273 31.962 31.700 -0.018 0.000 0.782 202 N N -1.030 117.670 118.700 -0.001 0.000 2.521 202 N HA 0.067 4.807 4.740 0.000 0.000 0.188 202 N C 1.135 176.630 175.510 -0.025 0.000 1.146 202 N CA 0.089 53.133 53.050 -0.011 0.000 0.893 202 N CB -0.047 38.437 38.487 -0.005 0.000 0.975 202 N HN 0.155 nan 8.380 nan 0.000 0.451 203 G N -0.067 108.717 108.800 -0.028 0.000 2.736 203 G HA2 0.384 4.344 3.960 0.000 0.000 0.229 203 G HA3 0.384 4.344 3.960 0.000 0.000 0.229 203 G C -0.413 174.413 174.900 -0.123 0.000 1.380 203 G CA -0.494 44.563 45.100 -0.071 0.000 1.040 203 G HN -0.020 nan 8.290 nan 0.000 0.568 204 K N 0.013 120.269 120.400 -0.240 0.000 2.185 204 K HA 0.394 4.714 4.320 0.000 0.000 0.240 204 K C -0.393 175.844 176.600 -0.606 0.000 0.983 204 K CA -0.824 55.233 56.287 -0.383 0.000 0.873 204 K CB 1.393 33.647 32.500 -0.411 0.000 1.118 204 K HN 0.138 nan 8.250 nan 0.000 0.441 205 K N 1.174 121.318 120.400 -0.426 0.000 2.202 205 K HA 0.301 4.621 4.320 0.000 0.000 0.264 205 K C -0.258 176.017 176.600 -0.541 0.000 1.010 205 K CA 0.069 56.170 56.287 -0.310 0.000 0.940 205 K CB 0.334 32.780 32.500 -0.091 0.000 0.983 205 K HN 0.378 nan 8.250 nan 0.000 0.475 206 F N 0.904 120.942 119.950 0.147 0.000 2.507 206 F HA 0.280 4.808 4.527 0.000 0.000 0.327 206 F C 0.169 176.043 175.800 0.123 0.000 1.068 206 F CA -1.299 56.797 58.000 0.160 0.000 0.965 206 F CB 1.035 40.154 39.000 0.199 0.000 1.192 206 F HN 0.019 nan 8.300 nan 0.000 0.476 207 L N 2.549 123.961 121.223 0.315 0.000 2.399 207 L HA 0.500 4.840 4.340 0.000 0.000 0.266 207 L C -0.654 176.263 176.870 0.079 0.000 1.114 207 L CA -0.688 54.241 54.840 0.148 0.000 0.804 207 L CB 1.116 43.234 42.059 0.100 0.000 1.146 207 L HN 0.453 nan 8.230 nan 0.000 0.451 208 L N 1.921 123.127 121.223 -0.029 0.000 2.491 208 L HA 0.643 4.983 4.340 0.000 0.000 0.267 208 L C -0.252 176.494 176.870 -0.207 0.000 0.971 208 L CA 0.131 54.938 54.840 -0.054 0.000 0.857 208 L CB 1.659 43.727 42.059 0.014 0.000 1.226 208 L HN 0.845 nan 8.230 nan 0.000 0.408 209 T N 2.284 116.691 114.554 -0.246 0.000 2.831 209 T HA 0.875 5.225 4.350 0.000 0.000 0.287 209 T C -0.285 174.309 174.700 -0.176 0.000 1.070 209 T CA -0.635 61.245 62.100 -0.368 0.000 1.010 209 T CB 1.812 70.287 68.868 -0.654 0.000 1.264 209 T HN 0.762 nan 8.240 nan 0.000 0.532 210 I N -2.287 118.190 120.570 -0.154 0.000 2.894 210 I HA 0.857 5.028 4.170 0.000 0.000 0.302 210 I C -0.748 175.479 176.117 0.183 0.000 1.188 210 I CA -1.840 59.478 61.300 0.030 0.000 1.014 210 I CB 1.886 39.853 38.000 -0.054 0.000 1.242 210 I HN 0.915 nan 8.210 nan 0.000 0.430 211 A N 3.274 126.272 122.820 0.296 0.000 2.289 211 A HA 0.750 5.071 4.320 0.000 0.000 0.298 211 A C 0.096 177.878 177.584 0.330 0.000 1.208 211 A CA -0.087 52.153 52.037 0.338 0.000 0.845 211 A CB 0.202 19.400 19.000 0.330 0.000 1.125 211 A HN 0.945 nan 8.150 nan 0.000 0.517 212 S N 2.558 118.479 115.700 0.368 0.000 2.638 212 S HA 0.827 5.297 4.470 0.000 0.000 0.302 212 S C -3.092 171.755 174.600 0.412 0.000 1.096 212 S CA -1.717 56.765 58.200 0.471 0.000 0.953 212 S CB 1.869 65.507 63.200 0.730 0.000 1.107 212 S HN 0.528 nan 8.310 nan 0.000 0.503 213 P HA 0.265 nan 4.420 nan 0.000 0.276 213 P C 0.153 177.685 177.300 0.386 0.000 1.253 213 P CA -0.236 63.031 63.100 0.280 0.000 0.766 213 P CB 1.163 32.863 31.700 -0.000 0.000 0.845 214 A N 3.811 126.775 122.820 0.240 0.000 2.178 214 A HA 0.249 4.569 4.320 0.000 0.000 0.211 214 A C 1.334 179.118 177.584 0.333 0.000 1.157 214 A CA 0.474 52.715 52.037 0.341 0.000 0.780 214 A CB -0.571 18.642 19.000 0.355 0.000 0.828 214 A HN 0.603 nan 8.150 nan 0.000 0.476 215 G N 0.268 109.079 108.800 0.018 0.000 2.355 215 G HA2 0.428 4.388 3.960 0.000 0.000 0.276 215 G HA3 0.428 4.388 3.960 0.000 0.000 0.276 215 G C -1.548 173.059 174.900 -0.489 0.000 1.198 215 G CA -0.935 44.078 45.100 -0.146 0.000 0.876 215 G HN 0.054 nan 8.290 nan 0.000 0.478 216 P HA -0.162 nan 4.420 nan 0.000 0.216 216 P C 1.721 178.620 177.300 -0.669 0.000 1.153 216 P CA 1.066 63.496 63.100 -1.117 0.000 0.858 216 P CB 0.284 31.726 31.700 -0.430 0.000 0.789 217 Q N -1.246 118.360 119.800 -0.324 0.000 2.364 217 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 217 Q C 1.427 177.291 176.000 -0.227 0.000 0.977 217 Q CA 1.272 56.950 55.803 -0.207 0.000 0.885 217 Q CB -0.350 28.326 28.738 -0.103 0.000 0.941 217 Q HN 0.399 nan 8.270 nan 0.000 0.464 218 N N -1.462 117.039 118.700 -0.331 0.000 2.420 218 N HA -0.064 4.676 4.740 0.000 0.000 0.185 218 N C 1.346 176.769 175.510 -0.145 0.000 1.033 218 N CA 0.629 53.504 53.050 -0.292 0.000 0.879 218 N CB -0.023 38.115 38.487 -0.582 0.000 1.071 218 N HN 0.324 nan 8.380 nan 0.000 0.437 219 Y N -0.073 120.190 120.300 -0.062 0.000 2.497 219 Y HA 0.158 4.708 4.550 0.000 0.000 0.292 219 Y C 1.150 177.010 175.900 -0.066 0.000 1.137 219 Y CA 0.424 58.504 58.100 -0.032 0.000 1.285 219 Y CB -0.370 38.109 38.460 0.031 0.000 0.991 219 Y HN -0.022 nan 8.280 nan 0.000 0.556 220 N N 1.163 119.883 118.700 0.033 0.000 2.550 220 N HA -0.073 4.667 4.740 0.000 0.000 0.186 220 N C 1.085 176.603 175.510 0.013 0.000 1.110 220 N CA 0.792 53.875 53.050 0.056 0.000 0.912 220 N CB -0.054 38.418 38.487 -0.025 0.000 0.968 220 N HN 0.599 nan 8.380 nan 0.000 0.448 221 K N 0.064 120.460 120.400 -0.007 0.000 2.262 221 K HA 0.141 4.461 4.320 0.000 0.000 0.200 221 K C 0.554 177.155 176.600 0.001 0.000 1.049 221 K CA 0.141 56.420 56.287 -0.014 0.000 0.979 221 K CB 0.431 32.908 32.500 -0.037 0.000 0.773 221 K HN 0.108 nan 8.250 nan 0.000 0.474 222 L N 1.857 123.096 121.223 0.026 0.000 2.397 222 L HA 0.096 4.436 4.340 0.000 0.000 0.271 222 L C 0.242 177.126 176.870 0.022 0.000 1.148 222 L CA -0.291 54.574 54.840 0.042 0.000 0.825 222 L CB 0.366 42.481 42.059 0.094 0.000 1.117 222 L HN -0.207 nan 8.230 nan 0.000 0.456 223 K N 3.064 123.481 120.400 0.029 0.000 2.502 223 K HA 0.196 4.516 4.320 0.000 0.000 0.244 223 K C 1.030 177.658 176.600 0.047 0.000 1.249 223 K CA -0.029 56.273 56.287 0.024 0.000 1.193 223 K CB -0.031 32.487 32.500 0.030 0.000 1.674 223 K HN 0.517 nan 8.250 nan 0.000 0.302 224 L N 0.144 121.380 121.223 0.020 0.000 2.021 224 L HA -0.318 4.022 4.340 0.000 0.000 0.215 224 L C 2.195 179.135 176.870 0.116 0.000 1.074 224 L CA 1.823 56.697 54.840 0.056 0.000 0.760 224 L CB -0.509 41.356 42.059 -0.324 0.000 0.889 224 L HN 0.550 nan 8.230 nan 0.000 0.433 225 A N -1.267 121.562 122.820 0.015 0.000 1.968 225 A HA -0.149 4.171 4.320 0.000 0.000 0.217 225 A C 2.281 179.896 177.584 0.052 0.000 1.169 225 A CA 1.111 53.163 52.037 0.025 0.000 0.638 225 A CB -0.265 18.726 19.000 -0.016 0.000 0.812 225 A HN 0.315 nan 8.150 nan 0.000 0.446 226 E N -0.121 120.115 120.200 0.061 0.000 2.076 226 E HA -0.076 4.274 4.350 0.000 0.000 0.190 226 E C 2.032 178.708 176.600 0.126 0.000 0.979 226 E CA 0.964 57.407 56.400 0.072 0.000 0.807 226 E CB -0.291 29.464 29.700 0.092 0.000 0.761 226 E HN 0.685 nan 8.360 nan 0.000 0.454 227 M N 0.445 120.130 119.600 0.142 0.000 2.108 227 M HA -0.210 4.270 4.480 0.000 0.000 0.261 227 M C 1.968 178.343 176.300 0.125 0.000 1.066 227 M CA 1.810 57.179 55.300 0.116 0.000 1.107 227 M CB -0.348 32.218 32.600 -0.057 0.000 1.356 227 M HN -0.049 nan 8.290 nan 0.000 0.406 228 D N 0.574 121.144 120.400 0.283 0.000 2.158 228 D HA -0.173 4.467 4.640 0.000 0.000 0.197 228 D C 1.689 178.020 176.300 0.053 0.000 0.995 228 D CA 1.382 55.593 54.000 0.351 0.000 0.846 228 D CB 0.058 41.081 40.800 0.373 0.000 0.941 228 D HN 0.256 nan 8.370 nan 0.000 0.456 229 K N -1.020 119.286 120.400 -0.156 0.000 2.173 229 K HA -0.214 4.106 4.320 0.000 0.000 0.207 229 K C 1.684 177.972 176.600 -0.520 0.000 1.046 229 K CA 1.326 57.369 56.287 -0.406 0.000 0.929 229 K CB -0.278 31.820 32.500 -0.669 0.000 0.720 229 K HN 0.444 nan 8.250 nan 0.000 0.453 230 Y N 0.267 120.557 120.300 -0.017 0.000 2.510 230 Y HA 0.152 4.702 4.550 0.000 0.000 0.273 230 Y C 0.832 176.696 175.900 -0.061 0.000 1.119 230 Y CA -0.311 57.764 58.100 -0.041 0.000 1.286 230 Y CB 0.309 38.720 38.460 -0.082 0.000 1.061 230 Y HN -0.136 nan 8.280 nan 0.000 0.542 231 L N 0.109 121.328 121.223 -0.006 0.000 2.325 231 L HA 0.228 4.568 4.340 0.000 0.000 0.279 231 L C 0.264 177.132 176.870 -0.003 0.000 1.054 231 L CA -0.293 54.497 54.840 -0.083 0.000 0.804 231 L CB 1.490 43.363 42.059 -0.310 0.000 1.200 231 L HN 0.031 nan 8.230 nan 0.000 0.436 232 D N 1.180 121.550 120.400 -0.050 0.000 2.103 232 D HA 0.007 4.647 4.640 0.000 0.000 0.199 232 D C -0.437 176.015 176.300 0.253 0.000 0.978 232 D CA 1.840 55.876 54.000 0.061 0.000 0.829 232 D CB 0.217 41.001 40.800 -0.026 0.000 0.981 232 D HN 0.387 nan 8.370 nan 0.000 0.464 233 F N -3.665 116.334 119.950 0.082 0.000 2.877 233 F HA 0.564 5.091 4.527 0.000 0.000 0.319 233 F C -2.028 173.881 175.800 0.182 0.000 1.174 233 F CA -1.696 56.432 58.000 0.212 0.000 0.903 233 F CB 0.654 39.750 39.000 0.160 0.000 1.357 233 F HN -0.329 nan 8.300 nan 0.000 0.472 234 W N 1.319 122.845 121.300 0.377 0.000 2.702 234 W HA 0.552 5.212 4.660 0.000 0.000 0.331 234 W C -0.964 175.751 176.519 0.326 0.000 1.049 234 W CA -0.679 56.829 57.345 0.272 0.000 1.230 234 W CB 1.730 31.337 29.460 0.244 0.000 1.408 234 W HN 0.313 nan 8.180 nan 0.000 0.492 235 N N 3.918 122.916 118.700 0.497 0.000 2.707 235 N HA 0.184 4.924 4.740 0.000 0.000 0.235 235 N C -1.191 174.496 175.510 0.294 0.000 1.028 235 N CA -0.594 52.704 53.050 0.414 0.000 0.906 235 N CB 1.478 40.267 38.487 0.503 0.000 1.131 235 N HN 0.323 nan 8.380 nan 0.000 0.509 236 L N 2.482 123.803 121.223 0.163 0.000 2.433 236 L HA 0.215 4.555 4.340 0.000 0.000 0.275 236 L C 0.452 177.245 176.870 -0.129 0.000 1.128 236 L CA 0.280 55.125 54.840 0.009 0.000 0.875 236 L CB 0.224 42.181 42.059 -0.169 0.000 1.171 236 L HN 0.398 nan 8.230 nan 0.000 0.463 237 M N 6.420 125.896 119.600 -0.207 0.000 3.011 237 M HA 0.212 4.693 4.480 0.000 0.000 0.292 237 M C 0.643 176.420 176.300 -0.871 0.000 1.440 237 M CA -0.019 54.815 55.300 -0.778 0.000 1.552 237 M CB 0.111 32.433 32.600 -0.464 0.000 1.187 237 M HN 0.773 nan 8.290 nan 0.000 0.520 238 A N 3.999 126.351 122.820 -0.779 0.000 3.118 238 A HA 0.435 4.755 4.320 0.000 0.000 0.256 238 A C -0.760 176.294 177.584 -0.882 0.000 1.667 238 A CA -0.216 51.532 52.037 -0.481 0.000 1.338 238 A CB -0.852 18.025 19.000 -0.205 0.000 1.127 238 A HN 0.756 nan 8.150 nan 0.000 0.634 239 Y N -4.492 115.266 120.300 -0.905 0.000 2.895 239 Y HA 0.492 5.042 4.550 0.000 0.000 0.339 239 Y C -0.379 175.193 175.900 -0.547 0.000 1.363 239 Y CA -1.886 55.697 58.100 -0.862 0.000 1.085 239 Y CB 0.039 38.289 38.460 -0.350 0.000 1.500 239 Y HN 0.187 nan 8.280 nan 0.000 0.442 240 D N -0.190 120.284 120.400 0.123 0.000 2.772 240 D HA -0.179 4.461 4.640 0.000 0.000 0.233 240 D C 0.263 176.816 176.300 0.421 0.000 1.143 240 D CA 1.049 55.247 54.000 0.330 0.000 0.700 240 D CB -1.230 39.733 40.800 0.272 0.000 1.076 240 D HN 0.473 nan 8.370 nan 0.000 0.430 241 F N 0.255 120.358 119.950 0.256 0.000 2.367 241 F HA 0.051 4.578 4.527 0.000 0.000 0.298 241 F C 1.819 177.898 175.800 0.466 0.000 1.094 241 F CA 0.638 58.769 58.000 0.218 0.000 1.409 241 F CB -0.239 38.935 39.000 0.290 0.000 1.064 241 F HN 0.039 nan 8.300 nan 0.000 0.528 242 S N -1.385 114.651 115.700 0.560 0.000 2.549 242 S HA 0.880 5.350 4.470 0.000 0.000 0.280 242 S C -0.324 174.161 174.600 -0.191 0.000 1.109 242 S CA -0.145 58.226 58.200 0.286 0.000 0.905 242 S CB 2.475 65.832 63.200 0.263 0.000 1.081 242 S HN 0.401 nan 8.310 nan 0.000 0.477 243 G N 0.667 108.854 108.800 -1.022 0.000 2.341 243 G HA2 0.414 4.374 3.960 0.000 0.000 0.299 243 G HA3 0.414 4.374 3.960 0.000 0.000 0.299 243 G C 0.502 174.660 174.900 -1.237 0.000 1.274 243 G CA 0.051 44.284 45.100 -1.446 0.000 0.853 243 G HN 1.485 nan 8.290 nan 0.000 0.493 244 S N -1.001 114.302 115.700 -0.662 0.000 2.413 244 S HA -0.259 4.211 4.470 0.000 0.000 0.237 244 S C 2.008 176.727 174.600 0.198 0.000 1.044 244 S CA 2.609 60.807 58.200 -0.004 0.000 1.024 244 S CB -0.874 62.400 63.200 0.123 0.000 0.829 244 S HN 1.291 nan 8.310 nan 0.000 0.475 245 W N 2.054 123.489 121.300 0.226 0.000 2.611 245 W HA 0.361 5.021 4.660 0.000 0.000 0.251 245 W C -0.050 176.616 176.519 0.245 0.000 1.265 245 W CA -0.012 57.447 57.345 0.190 0.000 1.295 245 W CB -0.515 29.017 29.460 0.121 0.000 1.129 245 W HN 0.028 nan 8.180 nan 0.000 0.630 246 D N 0.691 121.183 120.400 0.154 0.000 2.440 246 D HA 0.155 4.796 4.640 0.000 0.000 0.258 246 D C 0.532 177.052 176.300 0.367 0.000 1.092 246 D CA -0.515 53.642 54.000 0.262 0.000 1.016 246 D CB 1.514 42.400 40.800 0.143 0.000 1.141 246 D HN -0.070 nan 8.370 nan 0.000 0.552 247 K N -0.556 119.997 120.400 0.254 0.000 2.354 247 K HA 0.221 4.541 4.320 0.000 0.000 0.194 247 K C -0.068 176.678 176.600 0.243 0.000 1.045 247 K CA 0.084 56.460 56.287 0.149 0.000 1.026 247 K CB 0.972 33.501 32.500 0.048 0.000 0.866 247 K HN 0.026 nan 8.250 nan 0.000 0.530 248 V N 1.516 121.570 119.914 0.234 0.000 2.680 248 V HA 0.162 4.282 4.120 0.000 0.000 0.309 248 V C -0.618 175.333 176.094 -0.238 0.000 1.052 248 V CA -0.952 61.386 62.300 0.064 0.000 0.908 248 V CB 2.008 33.808 31.823 -0.039 0.000 1.001 248 V HN 0.265 nan 8.190 nan 0.000 0.431 249 S N 3.479 118.809 115.700 -0.617 0.000 2.549 249 S HA 0.668 5.138 4.470 0.000 0.000 0.283 249 S C 0.141 174.123 174.600 -1.030 0.000 1.320 249 S CA 0.125 57.369 58.200 -1.592 0.000 1.058 249 S CB 1.163 63.476 63.200 -1.478 0.000 0.882 249 S HN 1.248 nan 8.310 nan 0.000 0.498 250 G N 1.043 109.270 108.800 -0.955 0.000 2.949 250 G HA2 0.563 4.523 3.960 0.000 0.000 0.285 250 G HA3 0.563 4.523 3.960 0.000 0.000 0.285 250 G C -1.603 173.115 174.900 -0.303 0.000 1.395 250 G CA -1.071 43.745 45.100 -0.473 0.000 0.901 250 G HN 0.842 nan 8.290 nan 0.000 0.519 251 H N 0.009 119.094 119.070 0.025 0.000 2.580 251 H HA 0.281 4.837 4.556 0.000 0.000 0.322 251 H C 1.296 176.777 175.328 0.255 0.000 1.082 251 H CA -0.208 55.917 56.048 0.130 0.000 1.383 251 H CB 1.778 31.620 29.762 0.134 0.000 1.450 251 H HN 0.494 nan 8.280 nan 0.000 0.505 252 M N 0.997 120.802 119.600 0.342 0.000 2.502 252 M HA 0.135 4.615 4.480 0.000 0.000 0.243 252 M C 0.205 176.555 176.300 0.083 0.000 1.130 252 M CA 0.656 56.133 55.300 0.295 0.000 1.055 252 M CB 0.711 33.438 32.600 0.212 0.000 1.457 252 M HN 0.331 nan 8.290 nan 0.000 0.488 253 S N -0.525 115.215 115.700 0.068 0.000 3.022 253 S HA 0.246 4.717 4.470 0.000 0.000 0.247 253 S C -0.550 174.096 174.600 0.077 0.000 0.845 253 S CA -0.971 57.093 58.200 -0.227 0.000 1.104 253 S CB -1.358 61.732 63.200 -0.183 0.000 1.228 253 S HN 0.625 nan 8.310 nan 0.000 0.532 254 N N 1.058 119.942 118.700 0.307 0.000 2.479 254 N HA 0.155 4.895 4.740 0.000 0.000 0.257 254 N C 1.011 176.558 175.510 0.061 0.000 1.232 254 N CA -0.367 52.755 53.050 0.120 0.000 0.920 254 N CB 1.129 39.661 38.487 0.074 0.000 1.105 254 N HN 0.018 nan 8.380 nan 0.000 0.444 255 V N 0.793 120.603 119.914 -0.174 0.000 2.346 255 V HA 0.033 4.153 4.120 0.000 0.000 0.244 255 V C 0.446 176.192 176.094 -0.580 0.000 1.037 255 V CA 1.264 63.246 62.300 -0.530 0.000 1.029 255 V CB -0.642 30.678 31.823 -0.837 0.000 0.663 255 V HN 0.562 nan 8.190 nan 0.000 0.454 256 F N -0.599 119.297 119.950 -0.090 0.000 2.522 256 F HA 0.536 5.063 4.527 0.000 0.000 0.324 256 F C -2.471 173.308 175.800 -0.035 0.000 1.077 256 F CA -2.852 55.114 58.000 -0.057 0.000 0.944 256 F CB 1.200 40.177 39.000 -0.039 0.000 1.175 256 F HN -0.134 nan 8.300 nan 0.000 0.468 257 P HA -0.015 nan 4.420 nan 0.000 0.268 257 P C -0.605 176.743 177.300 0.080 0.000 1.204 257 P CA -0.060 63.093 63.100 0.089 0.000 0.768 257 P CB 0.850 32.581 31.700 0.051 0.000 0.842 258 S N 1.811 117.551 115.700 0.067 0.000 2.455 258 S HA 0.117 4.587 4.470 0.000 0.000 0.278 258 S C 1.316 175.931 174.600 0.024 0.000 1.216 258 S CA -0.142 58.091 58.200 0.054 0.000 1.055 258 S CB -0.433 62.816 63.200 0.082 0.000 0.939 258 S HN 0.505 nan 8.310 nan 0.000 0.494 259 T N 1.821 116.381 114.554 0.009 0.000 2.942 259 T HA -0.102 4.248 4.350 0.000 0.000 0.265 259 T C 2.139 176.836 174.700 -0.004 0.000 1.062 259 T CA 1.330 63.428 62.100 -0.004 0.000 1.139 259 T CB -0.869 67.991 68.868 -0.014 0.000 0.883 259 T HN 0.756 nan 8.240 nan 0.000 0.468 260 T N -0.214 114.341 114.554 0.001 0.000 2.812 260 T HA 0.013 4.363 4.350 0.000 0.000 0.264 260 T C 1.160 175.859 174.700 -0.002 0.000 1.042 260 T CA 0.743 62.843 62.100 -0.001 0.000 1.140 260 T CB -0.276 68.595 68.868 0.005 0.000 0.870 260 T HN 0.416 nan 8.240 nan 0.000 0.445 261 K N 1.311 121.715 120.400 0.006 0.000 2.954 261 K HA 0.372 4.692 4.320 0.000 0.000 0.171 261 K C -2.422 174.174 176.600 -0.007 0.000 1.079 261 K CA -2.124 54.161 56.287 -0.004 0.000 0.908 261 K CB 1.425 33.927 32.500 0.003 0.000 1.142 261 K HN 0.044 nan 8.250 nan 0.000 0.613 262 P HA -0.278 nan 4.420 nan 0.000 0.216 262 P C 0.932 178.207 177.300 -0.041 0.000 1.154 262 P CA 1.293 64.377 63.100 -0.027 0.000 0.865 262 P CB 0.224 31.903 31.700 -0.035 0.000 0.789 263 E N 0.144 120.313 120.200 -0.052 0.000 2.265 263 E HA -0.154 4.196 4.350 0.000 0.000 0.196 263 E C 1.587 178.129 176.600 -0.096 0.000 0.996 263 E CA 1.863 58.221 56.400 -0.070 0.000 0.832 263 E CB -1.198 28.459 29.700 -0.072 0.000 0.756 263 E HN 0.365 nan 8.360 nan 0.000 0.491 264 S N 0.510 116.155 115.700 -0.093 0.000 2.527 264 S HA -0.016 4.454 4.470 0.000 0.000 0.222 264 S C 1.165 175.758 174.600 -0.011 0.000 0.985 264 S CA 0.556 58.661 58.200 -0.158 0.000 0.921 264 S CB -0.417 62.683 63.200 -0.167 0.000 0.772 264 S HN 0.310 nan 8.310 nan 0.000 0.529 265 T N -0.549 114.038 114.554 0.055 0.000 3.410 265 T HA 0.455 4.805 4.350 0.000 0.000 0.328 265 T C -1.817 172.872 174.700 -0.018 0.000 1.567 265 T CA -1.444 60.721 62.100 0.108 0.000 1.626 265 T CB 1.341 70.293 68.868 0.140 0.000 0.939 265 T HN 0.013 nan 8.240 nan 0.000 0.656 266 P HA -0.009 nan 4.420 nan 0.000 0.219 266 P C -0.130 176.746 177.300 -0.708 0.000 1.146 266 P CA 0.817 63.743 63.100 -0.288 0.000 0.808 266 P CB 0.053 31.684 31.700 -0.116 0.000 0.779 267 F N -0.732 119.082 119.950 -0.226 0.000 2.764 267 F HA 0.526 5.053 4.527 0.000 0.000 0.347 267 F C 0.262 175.727 175.800 -0.559 0.000 1.151 267 F CA -0.500 57.168 58.000 -0.554 0.000 1.021 267 F CB 1.376 39.681 39.000 -1.158 0.000 1.438 267 F HN -0.266 nan 8.300 nan 0.000 0.516 268 S N -1.559 113.849 115.700 -0.486 0.000 2.556 268 S HA 0.272 4.742 4.470 0.000 0.000 0.280 268 S C -0.392 174.135 174.600 -0.121 0.000 1.141 268 S CA -0.564 57.517 58.200 -0.199 0.000 0.883 268 S CB 1.098 64.250 63.200 -0.080 0.000 1.103 268 S HN 0.451 nan 8.310 nan 0.000 0.453 269 S N 1.718 117.445 115.700 0.046 0.000 2.359 269 S HA -0.222 4.248 4.470 0.000 0.000 0.223 269 S C 1.418 175.932 174.600 -0.143 0.000 1.039 269 S CA 2.123 60.308 58.200 -0.024 0.000 1.042 269 S CB -0.846 62.204 63.200 -0.249 0.000 0.915 269 S HN 0.947 nan 8.310 nan 0.000 0.439 270 D N 1.086 121.318 120.400 -0.280 0.000 2.133 270 D HA -0.192 4.448 4.640 0.000 0.000 0.195 270 D C 1.916 178.232 176.300 0.028 0.000 0.997 270 D CA 1.510 55.438 54.000 -0.120 0.000 0.840 270 D CB -0.132 40.581 40.800 -0.145 0.000 0.947 270 D HN 0.207 nan 8.370 nan 0.000 0.452 271 K N 0.557 120.972 120.400 0.025 0.000 2.009 271 K HA -0.061 4.259 4.320 0.000 0.000 0.210 271 K C 1.845 178.499 176.600 0.091 0.000 1.049 271 K CA 1.778 58.111 56.287 0.077 0.000 0.929 271 K CB -0.931 31.612 32.500 0.072 0.000 0.714 271 K HN 0.146 nan 8.250 nan 0.000 0.440 272 A N 0.227 123.093 122.820 0.078 0.000 1.865 272 A HA -0.128 4.192 4.320 0.000 0.000 0.217 272 A C 2.392 179.835 177.584 -0.235 0.000 1.191 272 A CA 2.136 54.139 52.037 -0.057 0.000 0.623 272 A CB -0.988 18.006 19.000 -0.010 0.000 0.826 272 A HN 0.135 nan 8.150 nan 0.000 0.444 273 V N 1.621 121.427 119.914 -0.180 0.000 2.237 273 V HA -0.321 3.799 4.120 0.000 0.000 0.245 273 V C 2.603 178.656 176.094 -0.069 0.000 1.046 273 V CA 2.519 64.717 62.300 -0.169 0.000 1.007 273 V CB -0.929 30.891 31.823 -0.004 0.000 0.638 273 V HN 0.863 nan 8.190 nan 0.000 0.445 274 K N -0.077 120.324 120.400 0.002 0.000 2.283 274 K HA -0.198 4.122 4.320 0.000 0.000 0.202 274 K C 1.431 178.029 176.600 -0.004 0.000 1.048 274 K CA 1.957 58.251 56.287 0.012 0.000 0.948 274 K CB -0.360 32.171 32.500 0.053 0.000 0.742 274 K HN 0.354 nan 8.250 nan 0.000 0.458 275 D N 0.346 120.733 120.400 -0.022 0.000 2.183 275 D HA -0.078 4.562 4.640 0.000 0.000 0.203 275 D C 1.505 177.745 176.300 -0.100 0.000 0.969 275 D CA 0.845 54.817 54.000 -0.047 0.000 0.842 275 D CB -0.134 40.632 40.800 -0.056 0.000 0.957 275 D HN 0.212 nan 8.370 nan 0.000 0.484 276 Y N 0.730 120.804 120.300 -0.375 0.000 2.200 276 Y HA -0.026 4.525 4.550 0.000 0.000 0.290 276 Y C 2.285 178.015 175.900 -0.282 0.000 1.137 276 Y CA 0.469 58.329 58.100 -0.400 0.000 1.163 276 Y CB -0.451 37.718 38.460 -0.485 0.000 0.988 276 Y HN -0.005 nan 8.280 nan 0.000 0.518 277 I N -0.432 120.116 120.570 -0.036 0.000 2.202 277 I HA -0.307 3.863 4.170 0.000 0.000 0.242 277 I C 2.140 178.227 176.117 -0.051 0.000 1.091 277 I CA 1.418 62.687 61.300 -0.053 0.000 1.368 277 I CB -0.340 37.637 38.000 -0.039 0.000 1.058 277 I HN 0.040 nan 8.210 nan 0.000 0.410 278 K N 0.918 121.294 120.400 -0.040 0.000 2.152 278 K HA -0.120 4.200 4.320 0.000 0.000 0.206 278 K C 2.077 178.647 176.600 -0.050 0.000 1.048 278 K CA 1.402 57.669 56.287 -0.033 0.000 0.933 278 K CB -0.240 32.250 32.500 -0.016 0.000 0.721 278 K HN 0.327 nan 8.250 nan 0.000 0.447 279 A N -0.322 122.447 122.820 -0.086 0.000 2.066 279 A HA 0.102 4.422 4.320 0.000 0.000 0.218 279 A C 1.463 178.986 177.584 -0.102 0.000 1.157 279 A CA 1.296 53.267 52.037 -0.110 0.000 0.670 279 A CB -0.278 18.602 19.000 -0.201 0.000 0.804 279 A HN 0.408 nan 8.150 nan 0.000 0.453 280 G N -2.273 106.468 108.800 -0.098 0.000 2.148 280 G HA2 -0.086 3.874 3.960 0.000 0.000 0.157 280 G HA3 -0.086 3.874 3.960 0.000 0.000 0.157 280 G C -0.047 174.800 174.900 -0.088 0.000 1.012 280 G CA -0.104 44.952 45.100 -0.074 0.000 0.677 280 G HN 0.672 nan 8.290 nan 0.000 0.506 281 V N 1.712 121.535 119.914 -0.151 0.000 2.498 281 V HA 0.401 4.521 4.120 0.000 0.000 0.279 281 V C -1.517 174.518 176.094 -0.097 0.000 1.048 281 V CA -1.440 60.754 62.300 -0.177 0.000 0.967 281 V CB 1.388 32.944 31.823 -0.444 0.000 0.988 281 V HN 0.117 nan 8.190 nan 0.000 0.473 282 P HA 0.028 nan 4.420 nan 0.000 0.260 282 P C 0.605 177.893 177.300 -0.020 0.000 1.185 282 P CA 0.312 63.404 63.100 -0.013 0.000 0.763 282 P CB 0.685 32.400 31.700 0.026 0.000 0.776 283 A N 5.224 128.028 122.820 -0.027 0.000 1.940 283 A HA -0.240 4.080 4.320 0.000 0.000 0.219 283 A C 1.894 179.483 177.584 0.010 0.000 1.176 283 A CA 1.881 53.902 52.037 -0.027 0.000 0.631 283 A CB -1.133 17.847 19.000 -0.033 0.000 0.814 283 A HN 0.700 nan 8.150 nan 0.000 0.446 284 N N -0.161 118.553 118.700 0.023 0.000 2.519 284 N HA -0.148 4.592 4.740 0.000 0.000 0.186 284 N C 1.040 176.600 175.510 0.083 0.000 1.062 284 N CA 1.325 54.401 53.050 0.043 0.000 0.910 284 N CB -0.255 38.240 38.487 0.014 0.000 0.958 284 N HN 0.564 nan 8.380 nan 0.000 0.445 285 K N 0.202 120.672 120.400 0.115 0.000 2.374 285 K HA 0.294 4.614 4.320 0.000 0.000 0.196 285 K C 0.191 176.962 176.600 0.286 0.000 1.023 285 K CA 0.013 56.444 56.287 0.241 0.000 1.103 285 K CB 0.667 33.350 32.500 0.305 0.000 0.848 285 K HN 0.226 nan 8.250 nan 0.000 0.528 286 I N 2.232 122.877 120.570 0.126 0.000 2.297 286 I HA 0.106 4.277 4.170 0.000 0.000 0.291 286 I C -0.361 175.807 176.117 0.086 0.000 1.033 286 I CA -0.764 60.584 61.300 0.079 0.000 1.253 286 I CB 1.232 39.175 38.000 -0.096 0.000 1.396 286 I HN -0.289 nan 8.210 nan 0.000 0.476 287 V N 7.212 127.210 119.914 0.141 0.000 2.383 287 V HA 0.185 4.305 4.120 0.000 0.000 0.275 287 V C 0.257 176.365 176.094 0.023 0.000 1.036 287 V CA -0.643 61.698 62.300 0.068 0.000 0.889 287 V CB 1.796 33.670 31.823 0.085 0.000 0.985 287 V HN 0.508 nan 8.190 nan 0.000 0.459 288 L N 5.760 126.952 121.223 -0.051 0.000 2.385 288 L HA 0.439 4.779 4.340 0.000 0.000 0.281 288 L C 0.836 177.613 176.870 -0.156 0.000 1.106 288 L CA 0.464 55.245 54.840 -0.098 0.000 0.856 288 L CB 0.362 42.373 42.059 -0.081 0.000 1.186 288 L HN 0.786 nan 8.230 nan 0.000 0.453 289 G N 6.304 115.038 108.800 -0.109 0.000 2.406 289 G HA2 0.390 4.350 3.960 0.000 0.000 0.251 289 G HA3 0.390 4.350 3.960 0.000 0.000 0.251 289 G C -0.381 174.525 174.900 0.011 0.000 1.271 289 G CA -0.451 44.636 45.100 -0.020 0.000 0.859 289 G HN 0.710 nan 8.290 nan 0.000 0.540 290 M N 3.947 123.569 119.600 0.035 0.000 2.393 290 M HA 0.334 4.814 4.480 0.000 0.000 0.299 290 M C -2.405 173.979 176.300 0.140 0.000 1.103 290 M CA -1.948 53.372 55.300 0.034 0.000 0.910 290 M CB 3.596 36.094 32.600 -0.171 0.000 1.659 290 M HN 0.305 nan 8.290 nan 0.000 0.445 291 P HA 0.214 nan 4.420 nan 0.000 0.278 291 P C -0.659 176.596 177.300 -0.075 0.000 1.238 291 P CA -0.239 62.666 63.100 -0.325 0.000 0.794 291 P CB 1.009 32.187 31.700 -0.870 0.000 0.955 292 L N 2.434 123.714 121.223 0.095 0.000 2.965 292 L HA 0.239 4.579 4.340 0.000 0.000 0.254 292 L C 0.157 177.195 176.870 0.281 0.000 1.220 292 L CA -0.358 54.589 54.840 0.178 0.000 1.023 292 L CB -0.510 41.683 42.059 0.223 0.000 1.355 292 L HN 0.458 nan 8.230 nan 0.000 0.545 293 Y N -2.430 117.991 120.300 0.201 0.000 2.665 293 Y HA 0.915 5.465 4.550 0.000 0.000 0.336 293 Y C -0.011 176.028 175.900 0.231 0.000 1.085 293 Y CA -1.542 56.689 58.100 0.218 0.000 1.096 293 Y CB 1.067 39.641 38.460 0.190 0.000 1.301 293 Y HN -0.166 nan 8.280 nan 0.000 0.493 294 G N 0.721 109.741 108.800 0.367 0.000 2.620 294 G HA2 0.608 4.568 3.960 0.000 0.000 0.301 294 G HA3 0.608 4.568 3.960 0.000 0.000 0.301 294 G C -1.782 173.320 174.900 0.336 0.000 1.347 294 G CA -1.479 43.806 45.100 0.308 0.000 0.971 294 G HN 0.625 nan 8.290 nan 0.000 0.488 295 R N 0.529 121.145 120.500 0.192 0.000 2.265 295 R HA 0.617 4.957 4.340 0.000 0.000 0.319 295 R C 0.145 176.269 176.300 -0.292 0.000 1.006 295 R CA -0.358 55.725 56.100 -0.028 0.000 0.880 295 R CB 1.847 32.069 30.300 -0.129 0.000 1.077 295 R HN 0.624 nan 8.270 nan 0.000 0.454 296 A N 3.332 125.933 122.820 -0.364 0.000 2.279 296 A HA 0.728 5.048 4.320 0.000 0.000 0.303 296 A C -0.910 176.081 177.584 -0.989 0.000 1.108 296 A CA -0.341 51.382 52.037 -0.523 0.000 0.830 296 A CB 0.533 19.447 19.000 -0.143 0.000 1.106 296 A HN 0.608 nan 8.150 nan 0.000 0.493 297 F N -0.221 119.480 119.950 -0.415 0.000 2.561 297 F HA 0.609 5.136 4.527 0.000 0.000 0.313 297 F C 0.445 176.289 175.800 0.074 0.000 1.126 297 F CA -0.291 57.550 58.000 -0.265 0.000 0.918 297 F CB 2.169 40.840 39.000 -0.548 0.000 1.199 297 F HN 0.742 nan 8.300 nan 0.000 0.444 298 A N 1.022 124.185 122.820 0.572 0.000 2.320 298 A HA 0.714 5.034 4.320 0.000 0.000 0.334 298 A C 0.188 178.033 177.584 0.434 0.000 1.147 298 A CA -0.648 51.741 52.037 0.587 0.000 0.820 298 A CB 0.585 19.871 19.000 0.477 0.000 1.218 298 A HN 1.040 nan 8.150 nan 0.000 0.482 299 S N 0.108 116.003 115.700 0.326 0.000 3.697 299 S HA -0.123 4.347 4.470 0.000 0.000 0.388 299 S C 0.197 174.943 174.600 0.243 0.000 0.941 299 S CA 1.050 59.389 58.200 0.231 0.000 1.247 299 S CB -2.010 61.285 63.200 0.159 0.000 0.904 299 S HN 1.401 nan 8.310 nan 0.000 0.518 300 T N -0.843 113.881 114.554 0.285 0.000 2.907 300 T HA 0.547 4.897 4.350 0.000 0.000 0.292 300 T C 0.525 175.342 174.700 0.196 0.000 1.043 300 T CA -1.011 61.218 62.100 0.214 0.000 1.003 300 T CB 1.738 70.716 68.868 0.183 0.000 1.084 300 T HN -0.001 nan 8.240 nan 0.000 0.483 301 D N 0.476 120.881 120.400 0.009 0.000 2.259 301 D HA 0.317 4.957 4.640 0.000 0.000 0.216 301 D C 1.150 177.139 176.300 -0.517 0.000 0.961 301 D CA 1.082 55.037 54.000 -0.075 0.000 0.878 301 D CB 0.359 41.110 40.800 -0.082 0.000 1.009 301 D HN 0.849 nan 8.370 nan 0.000 0.490 302 G N -0.101 108.391 108.800 -0.514 0.000 2.348 302 G HA2 0.257 4.217 3.960 0.000 0.000 0.296 302 G HA3 0.257 4.217 3.960 0.000 0.000 0.296 302 G C -1.471 173.080 174.900 -0.582 0.000 1.258 302 G CA -0.833 43.802 45.100 -0.776 0.000 0.868 302 G HN 0.046 nan 8.290 nan 0.000 0.488 303 I N 1.520 121.668 120.570 -0.704 0.000 2.775 303 I HA 0.373 4.543 4.170 0.000 0.000 0.290 303 I C 1.611 177.461 176.117 -0.444 0.000 1.203 303 I CA 2.328 63.212 61.300 -0.693 0.000 1.433 303 I CB 0.875 38.381 38.000 -0.824 0.000 1.354 303 I HN 2.147 nan 8.210 nan 0.000 0.579 304 G N 3.327 111.866 108.800 -0.435 0.000 2.179 304 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 304 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 304 G C 0.396 175.172 174.900 -0.207 0.000 0.977 304 G CA 0.526 45.458 45.100 -0.280 0.000 0.641 304 G HN 1.045 nan 8.290 nan 0.000 0.533 305 T N -0.947 113.475 114.554 -0.220 0.000 2.936 305 T HA 0.722 5.072 4.350 0.000 0.000 0.282 305 T C 0.761 175.431 174.700 -0.050 0.000 1.003 305 T CA 0.501 62.528 62.100 -0.123 0.000 1.005 305 T CB 1.630 70.425 68.868 -0.122 0.000 1.097 305 T HN 1.292 nan 8.240 nan 0.000 0.532 306 S N 0.656 116.363 115.700 0.012 0.000 2.579 306 S HA 0.558 5.028 4.470 0.000 0.000 0.275 306 S C -0.331 174.376 174.600 0.177 0.000 1.345 306 S CA -0.924 57.325 58.200 0.082 0.000 1.031 306 S CB -0.471 62.730 63.200 0.002 0.000 0.892 306 S HN 0.895 nan 8.310 nan 0.000 0.529 307 F N -0.954 118.995 119.950 -0.001 0.000 2.629 307 F HA 0.809 5.336 4.527 0.000 0.000 0.316 307 F C -0.912 174.938 175.800 0.084 0.000 1.081 307 F CA -1.315 56.727 58.000 0.069 0.000 0.954 307 F CB 1.729 40.815 39.000 0.143 0.000 1.337 307 F HN 0.591 nan 8.300 nan 0.000 0.474 308 N N 0.704 119.370 118.700 -0.056 0.000 2.500 308 N HA 0.570 5.310 4.740 0.000 0.000 0.291 308 N C -0.551 175.002 175.510 0.070 0.000 1.092 308 N CA 0.501 53.458 53.050 -0.155 0.000 0.890 308 N CB 1.913 40.363 38.487 -0.061 0.000 1.466 308 N HN 1.398 nan 8.380 nan 0.000 0.507 309 G N 0.578 109.428 108.800 0.082 0.000 2.730 309 G HA2 -0.118 3.842 3.960 0.000 0.000 0.686 309 G HA3 -0.118 3.842 3.960 0.000 0.000 0.686 309 G C 0.211 175.357 174.900 0.410 0.000 1.343 309 G CA -0.267 44.960 45.100 0.211 0.000 0.826 309 G HN 1.353 nan 8.290 nan 0.000 0.582 310 V N -1.648 118.456 119.914 0.316 0.000 3.382 310 V HA 0.701 4.821 4.120 0.000 0.000 0.296 310 V C 1.767 178.122 176.094 0.435 0.000 1.529 310 V CA 1.279 63.751 62.300 0.286 0.000 1.048 310 V CB -0.120 31.754 31.823 0.085 0.000 0.878 310 V HN 3.042 nan 8.190 nan 0.000 0.442 311 G N 0.574 109.589 108.800 0.358 0.000 2.593 311 G HA2 0.110 4.070 3.960 0.000 0.000 0.237 311 G HA3 0.110 4.070 3.960 0.000 0.000 0.237 311 G C 0.447 175.466 174.900 0.199 0.000 1.312 311 G CA 0.034 45.304 45.100 0.283 0.000 0.896 311 G HN 1.440 nan 8.290 nan 0.000 0.574 312 G N -1.193 107.736 108.800 0.214 0.000 2.624 312 G HA2 0.860 4.820 3.960 0.000 0.000 0.217 312 G HA3 0.860 4.820 3.960 0.000 0.000 0.217 312 G C 0.627 175.271 174.900 -0.427 0.000 1.506 312 G CA 0.744 45.839 45.100 -0.009 0.000 1.072 312 G HN 2.336 nan 8.290 nan 0.000 0.568 313 G N -3.128 104.961 108.800 -1.186 0.000 2.441 313 G HA2 0.403 4.363 3.960 0.000 0.000 0.294 313 G HA3 0.403 4.363 3.960 0.000 0.000 0.294 313 G C 0.437 174.412 174.900 -1.542 0.000 1.393 313 G CA 0.674 44.587 45.100 -1.979 0.000 0.796 313 G HN 0.593 nan 8.290 nan 0.000 0.494 314 S N -1.210 113.859 115.700 -1.052 0.000 2.414 314 S HA 0.046 4.516 4.470 0.000 0.000 0.227 314 S C 1.113 175.008 174.600 -1.175 0.000 1.022 314 S CA 1.598 59.297 58.200 -0.836 0.000 0.958 314 S CB -0.062 62.806 63.200 -0.554 0.000 0.797 314 S HN 0.592 nan 8.310 nan 0.000 0.493 315 W N 0.947 122.138 121.300 -0.182 0.000 3.377 315 W HA 0.290 4.950 4.660 0.000 0.000 0.207 315 W C 0.578 177.029 176.519 -0.113 0.000 1.070 315 W CA -0.544 56.748 57.345 -0.089 0.000 1.436 315 W CB 0.596 30.052 29.460 -0.008 0.000 0.721 315 W HN 0.112 nan 8.180 nan 0.000 0.816 316 E N 0.591 120.782 120.200 -0.015 0.000 2.445 316 E HA 0.406 4.756 4.350 0.000 0.000 0.273 316 E C -1.106 175.396 176.600 -0.163 0.000 0.961 316 E CA -0.967 55.405 56.400 -0.045 0.000 0.807 316 E CB 1.037 30.743 29.700 0.009 0.000 1.362 316 E HN -0.128 nan 8.360 nan 0.000 0.453 317 N N -0.824 117.810 118.700 -0.109 0.000 2.530 317 N HA 0.376 5.116 4.740 0.000 0.000 0.277 317 N C 0.556 176.005 175.510 -0.102 0.000 1.168 317 N CA 0.706 53.688 53.050 -0.115 0.000 0.979 317 N CB 1.047 39.516 38.487 -0.029 0.000 1.141 317 N HN 0.835 nan 8.380 nan 0.000 0.459 318 G N -0.098 108.645 108.800 -0.095 0.000 2.168 318 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 318 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 318 G C -0.325 174.509 174.900 -0.109 0.000 0.977 318 G CA 0.182 45.243 45.100 -0.064 0.000 0.659 318 G HN 0.442 nan 8.290 nan 0.000 0.533 319 V N -0.386 119.381 119.914 -0.246 0.000 2.525 319 V HA 0.718 4.838 4.120 0.000 0.000 0.299 319 V C -0.621 175.288 176.094 -0.309 0.000 1.034 319 V CA -0.892 61.347 62.300 -0.102 0.000 0.863 319 V CB 1.429 33.219 31.823 -0.055 0.000 0.999 319 V HN 0.312 nan 8.190 nan 0.000 0.423 320 W N 1.779 123.155 121.300 0.127 0.000 2.702 320 W HA 0.559 5.219 4.660 0.000 0.000 0.331 320 W C -0.187 176.412 176.519 0.133 0.000 1.049 320 W CA -0.586 56.803 57.345 0.072 0.000 1.230 320 W CB 1.262 30.729 29.460 0.012 0.000 1.408 320 W HN 0.428 nan 8.180 nan 0.000 0.492 321 D N 1.674 122.264 120.400 0.317 0.000 2.424 321 D HA -0.088 4.553 4.640 0.000 0.000 0.244 321 D C 0.850 177.276 176.300 0.209 0.000 1.134 321 D CA 0.032 54.209 54.000 0.293 0.000 0.881 321 D CB 0.666 41.617 40.800 0.250 0.000 1.191 321 D HN 0.470 nan 8.370 nan 0.000 0.445 322 Y N 3.548 123.909 120.300 0.103 0.000 2.193 322 Y HA -0.277 4.273 4.550 0.000 0.000 0.285 322 Y C 1.915 177.796 175.900 -0.032 0.000 1.166 322 Y CA 1.889 59.985 58.100 -0.007 0.000 1.181 322 Y CB 0.021 38.521 38.460 0.067 0.000 0.976 322 Y HN 0.404 nan 8.280 nan 0.000 0.520 323 K N -0.942 119.308 120.400 -0.250 0.000 2.574 323 K HA -0.083 4.238 4.320 0.000 0.000 0.193 323 K C 0.507 176.968 176.600 -0.232 0.000 1.035 323 K CA 1.395 57.484 56.287 -0.330 0.000 0.982 323 K CB -0.088 32.346 32.500 -0.109 0.000 0.795 323 K HN 0.264 nan 8.250 nan 0.000 0.491 324 D N 0.300 120.599 120.400 -0.169 0.000 2.349 324 D HA 0.085 4.725 4.640 0.000 0.000 0.214 324 D C 0.087 176.252 176.300 -0.224 0.000 1.063 324 D CA 0.329 54.257 54.000 -0.121 0.000 0.847 324 D CB 0.278 41.095 40.800 0.027 0.000 0.933 324 D HN 0.158 nan 8.370 nan 0.000 0.513 325 M N 1.671 121.053 119.600 -0.363 0.000 2.314 325 M HA 0.344 4.824 4.480 0.000 0.000 0.342 325 M C -2.362 173.756 176.300 -0.304 0.000 1.171 325 M CA -2.880 52.144 55.300 -0.460 0.000 1.098 325 M CB 0.770 32.807 32.600 -0.938 0.000 1.559 325 M HN -0.243 nan 8.290 nan 0.000 0.459 326 P HA 0.327 nan 4.420 nan 0.000 0.292 326 P C -1.247 175.983 177.300 -0.117 0.000 1.283 326 P CA -0.543 62.505 63.100 -0.088 0.000 0.835 326 P CB 0.886 32.630 31.700 0.073 0.000 1.017 327 Q N 1.233 120.941 119.800 -0.154 0.000 2.352 327 Q HA 0.114 4.454 4.340 0.000 0.000 0.260 327 Q C 0.364 176.303 176.000 -0.100 0.000 0.976 327 Q CA -0.120 55.582 55.803 -0.169 0.000 0.881 327 Q CB 0.461 29.041 28.738 -0.262 0.000 1.235 327 Q HN 0.400 nan 8.270 nan 0.000 0.419 328 Q N 0.292 120.036 119.800 -0.094 0.000 2.308 328 Q HA -0.034 4.307 4.340 0.000 0.000 0.313 328 Q C 0.766 176.729 176.000 -0.063 0.000 1.075 328 Q CA 1.197 56.961 55.803 -0.066 0.000 0.995 328 Q CB 0.155 28.855 28.738 -0.062 0.000 1.107 328 Q HN 1.020 nan 8.270 nan 0.000 0.380 329 G N 1.340 110.114 108.800 -0.044 0.000 2.159 329 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 329 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 329 G C -0.061 174.812 174.900 -0.045 0.000 0.977 329 G CA -0.018 45.056 45.100 -0.043 0.000 0.652 329 G HN 0.848 nan 8.290 nan 0.000 0.531 330 A N -0.284 122.519 122.820 -0.028 0.000 2.337 330 A HA 0.829 5.149 4.320 0.000 0.000 0.329 330 A C 0.031 177.638 177.584 0.038 0.000 1.146 330 A CA -0.083 51.952 52.037 -0.004 0.000 0.800 330 A CB 0.860 19.874 19.000 0.022 0.000 1.220 330 A HN 0.885 nan 8.150 nan 0.000 0.472 331 Q N 0.858 120.701 119.800 0.070 0.000 2.256 331 Q HA 0.630 4.970 4.340 0.000 0.000 0.257 331 Q C -0.993 175.050 176.000 0.072 0.000 0.936 331 Q CA -0.824 55.020 55.803 0.068 0.000 0.903 331 Q CB 1.765 30.546 28.738 0.071 0.000 1.263 331 Q HN 0.298 nan 8.270 nan 0.000 0.440 332 V N 2.610 122.536 119.914 0.019 0.000 2.432 332 V HA 0.334 4.454 4.120 0.000 0.000 0.275 332 V C -0.138 175.845 176.094 -0.186 0.000 1.043 332 V CA -0.431 61.834 62.300 -0.059 0.000 0.925 332 V CB 1.306 33.127 31.823 -0.002 0.000 0.985 332 V HN 0.884 nan 8.190 nan 0.000 0.466 333 T N 5.111 119.399 114.554 -0.444 0.000 2.794 333 T HA 0.464 4.814 4.350 0.000 0.000 0.280 333 T C -0.363 174.058 174.700 -0.466 0.000 0.987 333 T CA -0.510 61.281 62.100 -0.515 0.000 0.993 333 T CB 0.988 69.318 68.868 -0.896 0.000 0.939 333 T HN 0.750 nan 8.240 nan 0.000 0.449 334 E N 2.288 122.335 120.200 -0.256 0.000 2.185 334 E HA 0.345 4.695 4.350 0.000 0.000 0.261 334 E C -1.157 175.370 176.600 -0.121 0.000 0.879 334 E CA -0.774 55.519 56.400 -0.179 0.000 0.756 334 E CB 1.302 30.934 29.700 -0.114 0.000 1.152 334 E HN 0.163 nan 8.360 nan 0.000 0.416 335 L N 3.725 124.886 121.223 -0.104 0.000 2.360 335 L HA 0.175 4.515 4.340 0.000 0.000 0.265 335 L C 1.118 177.960 176.870 -0.047 0.000 1.066 335 L CA 0.343 55.148 54.840 -0.059 0.000 0.929 335 L CB 0.346 42.381 42.059 -0.040 0.000 1.306 335 L HN 0.604 nan 8.230 nan 0.000 0.434 336 E N 0.605 120.788 120.200 -0.028 0.000 2.085 336 E HA -0.245 4.105 4.350 0.000 0.000 0.194 336 E C 1.209 177.827 176.600 0.031 0.000 0.994 336 E CA 1.611 58.010 56.400 -0.002 0.000 0.801 336 E CB 0.217 29.918 29.700 0.001 0.000 0.743 336 E HN 0.739 nan 8.360 nan 0.000 0.453 337 D N 1.062 121.475 120.400 0.022 0.000 2.218 337 D HA -0.182 4.458 4.640 0.000 0.000 0.204 337 D C 1.848 178.213 176.300 0.109 0.000 0.976 337 D CA 1.087 55.106 54.000 0.031 0.000 0.853 337 D CB -0.296 40.497 40.800 -0.012 0.000 0.939 337 D HN 0.452 nan 8.370 nan 0.000 0.481 338 I N -4.167 116.463 120.570 0.100 0.000 4.018 338 I HA 0.520 4.690 4.170 0.000 0.000 0.337 338 I C 0.630 176.794 176.117 0.079 0.000 1.327 338 I CA -0.245 61.162 61.300 0.179 0.000 1.100 338 I CB 0.110 38.145 38.000 0.058 0.000 1.025 338 I HN -0.013 nan 8.210 nan 0.000 0.396 339 A N 1.581 124.423 122.820 0.038 0.000 2.018 339 A HA 0.160 4.480 4.320 0.000 0.000 0.263 339 A C 0.293 177.821 177.584 -0.093 0.000 1.361 339 A CA 0.706 52.724 52.037 -0.031 0.000 0.737 339 A CB -1.881 17.095 19.000 -0.040 0.000 1.189 339 A HN 1.431 nan 8.150 nan 0.000 0.304 340 A N 1.152 123.895 122.820 -0.129 0.000 2.520 340 A HA 0.987 5.307 4.320 0.000 0.000 0.298 340 A C -0.028 177.478 177.584 -0.130 0.000 1.051 340 A CA 0.372 52.302 52.037 -0.178 0.000 0.690 340 A CB 1.256 19.960 19.000 -0.495 0.000 1.281 340 A HN 2.311 nan 8.150 nan 0.000 0.402 341 S N 0.016 115.665 115.700 -0.085 0.000 2.651 341 S HA 0.962 5.432 4.470 0.000 0.000 0.279 341 S C -0.906 173.646 174.600 -0.080 0.000 1.148 341 S CA -0.555 57.541 58.200 -0.173 0.000 0.837 341 S CB 1.395 64.421 63.200 -0.290 0.000 1.138 341 S HN 1.960 nan 8.310 nan 0.000 0.478 342 Y N -1.711 118.467 120.300 -0.204 0.000 2.641 342 Y HA 0.773 5.323 4.550 0.000 0.000 0.333 342 Y C -0.810 175.052 175.900 -0.062 0.000 1.174 342 Y CA -1.012 56.995 58.100 -0.154 0.000 1.057 342 Y CB 0.633 39.112 38.460 0.032 0.000 1.322 342 Y HN 0.915 nan 8.280 nan 0.000 0.457 343 S N 1.264 117.181 115.700 0.360 0.000 2.608 343 S HA 0.744 5.215 4.470 0.000 0.000 0.291 343 S C -1.598 173.288 174.600 0.477 0.000 1.146 343 S CA -0.600 57.819 58.200 0.364 0.000 1.043 343 S CB 2.021 65.457 63.200 0.393 0.000 1.037 343 S HN 0.959 nan 8.310 nan 0.000 0.520 344 Y N 0.818 121.272 120.300 0.257 0.000 2.441 344 Y HA 0.450 5.000 4.550 0.000 0.000 0.334 344 Y C -1.768 174.218 175.900 0.144 0.000 1.061 344 Y CA -0.964 57.258 58.100 0.203 0.000 1.032 344 Y CB 1.819 40.428 38.460 0.250 0.000 1.266 344 Y HN 0.823 nan 8.280 nan 0.000 0.441 345 D N 5.269 125.285 120.400 -0.640 0.000 2.392 345 D HA 0.180 4.821 4.640 0.000 0.000 0.228 345 D C 0.607 176.419 176.300 -0.813 0.000 1.074 345 D CA -0.164 53.550 54.000 -0.477 0.000 0.838 345 D CB 1.866 42.541 40.800 -0.209 0.000 1.067 345 D HN 0.677 nan 8.370 nan 0.000 0.511 346 K N 3.266 123.364 120.400 -0.505 0.000 2.063 346 K HA -0.105 4.215 4.320 0.000 0.000 0.208 346 K C 1.378 177.931 176.600 -0.078 0.000 1.048 346 K CA 1.459 57.648 56.287 -0.164 0.000 0.928 346 K CB 0.110 32.643 32.500 0.056 0.000 0.713 346 K HN 0.441 nan 8.250 nan 0.000 0.442 347 N N -0.119 118.529 118.700 -0.087 0.000 2.083 347 N HA -0.093 4.647 4.740 0.000 0.000 0.190 347 N C 1.168 176.652 175.510 -0.044 0.000 1.047 347 N CA 1.146 54.171 53.050 -0.041 0.000 0.845 347 N CB -0.075 38.388 38.487 -0.040 0.000 1.025 347 N HN 0.131 nan 8.380 nan 0.000 0.428 348 K N 1.207 121.563 120.400 -0.074 0.000 2.555 348 K HA 0.091 4.411 4.320 0.000 0.000 0.193 348 K C -0.157 176.449 176.600 0.010 0.000 1.032 348 K CA 0.158 56.417 56.287 -0.047 0.000 1.004 348 K CB 0.151 32.599 32.500 -0.087 0.000 0.804 348 K HN 0.169 nan 8.250 nan 0.000 0.496 349 R N 0.026 120.513 120.500 -0.022 0.000 3.416 349 R HA -0.227 4.113 4.340 0.000 0.000 0.263 349 R C -1.045 175.430 176.300 0.291 0.000 1.053 349 R CA 0.691 56.871 56.100 0.133 0.000 0.705 349 R CB -2.268 28.151 30.300 0.198 0.000 1.124 349 R HN 0.270 nan 8.270 nan 0.000 0.444 350 Y N 0.504 120.767 120.300 -0.062 0.000 2.350 350 Y HA 0.440 4.991 4.550 0.000 0.000 0.338 350 Y C -0.585 175.411 175.900 0.161 0.000 0.961 350 Y CA -1.528 56.618 58.100 0.077 0.000 1.100 350 Y CB 1.229 39.687 38.460 -0.003 0.000 1.179 350 Y HN 0.138 nan 8.280 nan 0.000 0.454 351 L N 8.018 129.271 121.223 0.049 0.000 2.322 351 L HA 0.596 4.936 4.340 0.000 0.000 0.281 351 L C -1.276 175.563 176.870 -0.051 0.000 1.014 351 L CA -0.668 54.258 54.840 0.144 0.000 0.815 351 L CB 1.071 43.207 42.059 0.129 0.000 1.247 351 L HN 0.676 nan 8.230 nan 0.000 0.421 352 I N 3.665 124.289 120.570 0.090 0.000 2.439 352 I HA 0.165 4.335 4.170 0.000 0.000 0.283 352 I C 0.184 176.524 176.117 0.371 0.000 1.023 352 I CA -0.419 60.962 61.300 0.135 0.000 1.100 352 I CB 1.900 39.953 38.000 0.089 0.000 1.238 352 I HN 0.570 nan 8.210 nan 0.000 0.445 353 S N 7.222 123.115 115.700 0.323 0.000 2.455 353 S HA 0.488 4.958 4.470 0.000 0.000 0.278 353 S C -0.851 173.952 174.600 0.337 0.000 1.216 353 S CA -0.045 58.344 58.200 0.315 0.000 1.055 353 S CB -0.096 63.294 63.200 0.316 0.000 0.939 353 S HN 0.489 nan 8.310 nan 0.000 0.494 354 Y N 1.244 121.641 120.300 0.161 0.000 2.656 354 Y HA 0.573 5.123 4.550 0.000 0.000 0.334 354 Y C -1.231 174.715 175.900 0.076 0.000 1.179 354 Y CA -1.482 56.678 58.100 0.098 0.000 1.050 354 Y CB 0.443 39.000 38.460 0.161 0.000 1.308 354 Y HN 0.292 nan 8.280 nan 0.000 0.456 355 D N 1.829 122.271 120.400 0.070 0.000 2.255 355 D HA 0.377 5.017 4.640 0.000 0.000 0.249 355 D C 0.012 176.318 176.300 0.010 0.000 1.078 355 D CA 0.045 54.014 54.000 -0.051 0.000 0.896 355 D CB 1.915 42.675 40.800 -0.065 0.000 1.194 355 D HN 0.762 nan 8.370 nan 0.000 0.429 356 T N -2.734 111.797 114.554 -0.037 0.000 2.923 356 T HA 0.307 4.657 4.350 0.000 0.000 0.281 356 T C 1.707 176.421 174.700 0.022 0.000 0.995 356 T CA -0.749 61.398 62.100 0.079 0.000 0.985 356 T CB 0.877 69.766 68.868 0.035 0.000 1.114 356 T HN 0.120 nan 8.240 nan 0.000 0.548 357 V N -0.690 119.266 119.914 0.069 0.000 2.392 357 V HA -0.116 4.004 4.120 0.000 0.000 0.249 357 V C 2.534 178.639 176.094 0.020 0.000 1.059 357 V CA 1.834 64.158 62.300 0.040 0.000 1.051 357 V CB -1.259 30.603 31.823 0.064 0.000 0.658 357 V HN 0.948 nan 8.190 nan 0.000 0.455 358 K N -0.185 120.224 120.400 0.016 0.000 2.057 358 K HA -0.106 4.214 4.320 0.000 0.000 0.207 358 K C 2.138 178.734 176.600 -0.006 0.000 1.049 358 K CA 1.912 58.202 56.287 0.004 0.000 0.931 358 K CB -0.130 32.367 32.500 -0.005 0.000 0.714 358 K HN 0.462 nan 8.250 nan 0.000 0.440 359 I N 1.009 121.567 120.570 -0.021 0.000 2.353 359 I HA -0.127 4.043 4.170 0.000 0.000 0.248 359 I C 2.447 178.553 176.117 -0.019 0.000 1.119 359 I CA 1.109 62.390 61.300 -0.032 0.000 1.417 359 I CB -1.416 36.547 38.000 -0.062 0.000 1.078 359 I HN 0.173 nan 8.210 nan 0.000 0.421 360 A N 1.146 123.960 122.820 -0.010 0.000 1.933 360 A HA -0.099 4.221 4.320 0.000 0.000 0.218 360 A C 2.498 180.099 177.584 0.028 0.000 1.175 360 A CA 1.826 53.875 52.037 0.019 0.000 0.628 360 A CB -1.276 17.743 19.000 0.033 0.000 0.814 360 A HN 0.419 nan 8.150 nan 0.000 0.444 361 G N -0.234 108.577 108.800 0.019 0.000 2.418 361 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 361 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 361 G C 1.598 176.510 174.900 0.020 0.000 1.158 361 G CA 0.971 46.082 45.100 0.018 0.000 0.771 361 G HN 0.458 nan 8.290 nan 0.000 0.545 362 K N 0.631 121.043 120.400 0.020 0.000 2.211 362 K HA -0.005 4.315 4.320 0.000 0.000 0.203 362 K C 2.399 179.025 176.600 0.043 0.000 1.050 362 K CA 0.766 57.077 56.287 0.039 0.000 0.945 362 K CB -0.146 32.375 32.500 0.035 0.000 0.732 362 K HN 0.310 nan 8.250 nan 0.000 0.451 363 K N 0.645 121.050 120.400 0.008 0.000 2.031 363 K HA -0.019 4.301 4.320 0.000 0.000 0.205 363 K C 2.297 178.906 176.600 0.015 0.000 1.049 363 K CA 0.987 57.268 56.287 -0.010 0.000 0.939 363 K CB -0.160 32.313 32.500 -0.045 0.000 0.717 363 K HN 0.056 nan 8.250 nan 0.000 0.438 364 A N 1.890 124.707 122.820 -0.005 0.000 1.892 364 A HA -0.276 4.044 4.320 0.000 0.000 0.218 364 A C 1.962 179.508 177.584 -0.063 0.000 1.188 364 A CA 1.839 53.842 52.037 -0.058 0.000 0.631 364 A CB -0.602 18.373 19.000 -0.041 0.000 0.822 364 A HN 0.331 nan 8.150 nan 0.000 0.447 365 E N -1.887 118.314 120.200 0.001 0.000 2.086 365 E HA -0.273 4.077 4.350 0.000 0.000 0.200 365 E C 1.881 178.515 176.600 0.058 0.000 1.012 365 E CA 1.851 58.269 56.400 0.030 0.000 0.812 365 E CB -0.326 29.414 29.700 0.066 0.000 0.743 365 E HN 0.810 nan 8.360 nan 0.000 0.453 366 Y N 0.812 121.091 120.300 -0.034 0.000 2.200 366 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 366 Y C 1.934 177.802 175.900 -0.053 0.000 1.137 366 Y CA 1.342 59.424 58.100 -0.030 0.000 1.163 366 Y CB -0.028 38.379 38.460 -0.088 0.000 0.988 366 Y HN -0.034 nan 8.280 nan 0.000 0.518 367 I N -0.162 120.416 120.570 0.014 0.000 2.127 367 I HA -0.374 3.797 4.170 0.000 0.000 0.241 367 I C 2.585 178.641 176.117 -0.102 0.000 1.075 367 I CA 2.056 63.305 61.300 -0.086 0.000 1.334 367 I CB -0.948 36.933 38.000 -0.199 0.000 1.040 367 I HN 0.369 nan 8.210 nan 0.000 0.405 368 T N -0.842 113.618 114.554 -0.155 0.000 2.643 368 T HA -0.216 4.134 4.350 0.000 0.000 0.264 368 T C 1.948 176.684 174.700 0.060 0.000 1.045 368 T CA 1.215 63.342 62.100 0.045 0.000 1.155 368 T CB -0.412 68.464 68.868 0.012 0.000 0.863 368 T HN 0.006 nan 8.240 nan 0.000 0.420 369 K N 1.857 122.246 120.400 -0.019 0.000 2.089 369 K HA -0.021 4.299 4.320 0.000 0.000 0.210 369 K C 2.098 178.641 176.600 -0.095 0.000 1.048 369 K CA 1.609 57.869 56.287 -0.045 0.000 0.926 369 K CB -0.468 31.998 32.500 -0.056 0.000 0.714 369 K HN 0.518 nan 8.250 nan 0.000 0.448 370 N N -0.597 117.985 118.700 -0.196 0.000 2.336 370 N HA 0.046 4.786 4.740 0.000 0.000 0.189 370 N C 0.037 175.492 175.510 -0.092 0.000 1.113 370 N CA 0.774 53.692 53.050 -0.221 0.000 0.858 370 N CB 0.730 38.922 38.487 -0.491 0.000 0.970 370 N HN 0.301 nan 8.380 nan 0.000 0.471 371 G N 2.125 110.930 108.800 0.008 0.000 2.350 371 G HA2 -0.292 3.668 3.960 0.000 0.000 0.298 371 G HA3 -0.292 3.668 3.960 0.000 0.000 0.298 371 G C 0.158 175.105 174.900 0.078 0.000 1.037 371 G CA 0.337 45.483 45.100 0.077 0.000 1.074 371 G HN 0.217 nan 8.290 nan 0.000 0.511 372 M N -0.646 119.030 119.600 0.126 0.000 2.267 372 M HA 0.461 4.942 4.480 0.000 0.000 0.303 372 M C 1.878 178.302 176.300 0.206 0.000 1.164 372 M CA 0.335 55.696 55.300 0.102 0.000 1.060 372 M CB 0.925 33.552 32.600 0.045 0.000 1.455 372 M HN 0.189 nan 8.290 nan 0.000 0.483 373 G N -0.148 108.734 108.800 0.136 0.000 2.625 373 G HA2 0.358 4.318 3.960 0.000 0.000 0.214 373 G HA3 0.358 4.318 3.960 0.000 0.000 0.214 373 G C 0.547 175.561 174.900 0.189 0.000 1.132 373 G CA 0.638 45.815 45.100 0.129 0.000 0.782 373 G HN 1.022 nan 8.290 nan 0.000 0.538 374 G N -2.127 106.786 108.800 0.189 0.000 2.298 374 G HA2 0.491 4.451 3.960 0.000 0.000 0.309 374 G HA3 0.491 4.451 3.960 0.000 0.000 0.309 374 G C -0.228 174.630 174.900 -0.070 0.000 1.279 374 G CA -0.184 44.976 45.100 0.100 0.000 1.042 374 G HN 1.014 nan 8.290 nan 0.000 0.480 375 G N -0.861 107.853 108.800 -0.143 0.000 2.448 375 G HA2 0.730 4.690 3.960 0.000 0.000 0.324 375 G HA3 0.730 4.690 3.960 0.000 0.000 0.324 375 G C -0.408 174.124 174.900 -0.613 0.000 1.203 375 G CA -0.182 44.628 45.100 -0.484 0.000 0.954 375 G HN 1.022 nan 8.290 nan 0.000 0.480 376 M N 1.898 121.097 119.600 -0.668 0.000 2.464 376 M HA 0.551 5.031 4.480 0.000 0.000 0.308 376 M C -1.978 174.142 176.300 -0.301 0.000 1.127 376 M CA -0.929 54.250 55.300 -0.202 0.000 0.913 376 M CB 2.025 34.725 32.600 0.167 0.000 1.689 376 M HN 0.623 nan 8.290 nan 0.000 0.445 377 W N 4.304 125.841 121.300 0.395 0.000 2.739 377 W HA 0.360 5.020 4.660 0.000 0.000 0.331 377 W C -1.158 175.603 176.519 0.403 0.000 1.049 377 W CA -0.728 56.829 57.345 0.352 0.000 1.234 377 W CB 1.549 31.168 29.460 0.263 0.000 1.404 377 W HN 0.691 nan 8.180 nan 0.000 0.477 378 W N 5.580 127.093 121.300 0.355 0.000 2.362 378 W HA 0.363 5.024 4.660 0.000 0.000 0.316 378 W C -1.036 175.611 176.519 0.213 0.000 1.024 378 W CA -0.600 56.856 57.345 0.185 0.000 1.270 378 W CB 1.492 30.947 29.460 -0.008 0.000 1.273 378 W HN 0.516 nan 8.180 nan 0.000 0.424 379 E N 0.999 121.131 120.200 -0.114 0.000 2.408 379 E HA 0.298 4.648 4.350 0.000 0.000 0.275 379 E C 0.619 177.052 176.600 -0.278 0.000 0.935 379 E CA -0.528 55.577 56.400 -0.491 0.000 0.775 379 E CB 1.221 30.072 29.700 -1.416 0.000 1.277 379 E HN 0.143 nan 8.360 nan 0.000 0.455 380 S N 0.802 116.352 115.700 -0.250 0.000 2.461 380 S HA -0.288 4.182 4.470 0.000 0.000 0.249 380 S C 1.338 175.680 174.600 -0.429 0.000 1.012 380 S CA 1.641 59.736 58.200 -0.174 0.000 0.982 380 S CB -0.981 62.239 63.200 0.033 0.000 0.764 380 S HN 0.640 nan 8.310 nan 0.000 0.506 381 S N 1.068 116.414 115.700 -0.590 0.000 2.503 381 S HA 0.120 4.590 4.470 0.000 0.000 0.217 381 S C 1.607 176.054 174.600 -0.256 0.000 0.999 381 S CA 0.260 58.026 58.200 -0.723 0.000 0.914 381 S CB -0.340 62.505 63.200 -0.592 0.000 0.782 381 S HN 0.631 nan 8.310 nan 0.000 0.520 382 S N 1.077 116.722 115.700 -0.092 0.000 2.593 382 S HA 0.173 4.643 4.470 0.000 0.000 0.217 382 S C 0.074 174.772 174.600 0.164 0.000 0.966 382 S CA -0.279 57.977 58.200 0.093 0.000 0.914 382 S CB -0.327 62.986 63.200 0.189 0.000 0.776 382 S HN 0.514 nan 8.310 nan 0.000 0.523 383 D N 1.928 122.393 120.400 0.108 0.000 2.283 383 D HA 0.326 4.966 4.640 0.000 0.000 0.248 383 D C 0.013 176.403 176.300 0.151 0.000 1.072 383 D CA -0.297 53.831 54.000 0.213 0.000 0.929 383 D CB 0.812 41.660 40.800 0.079 0.000 1.182 383 D HN 0.046 nan 8.370 nan 0.000 0.433 384 K N 0.196 120.737 120.400 0.235 0.000 2.179 384 K HA 0.443 4.763 4.320 0.000 0.000 0.238 384 K C 0.279 176.924 176.600 0.074 0.000 1.033 384 K CA -0.607 55.737 56.287 0.094 0.000 0.926 384 K CB 0.791 33.328 32.500 0.061 0.000 1.151 384 K HN 0.624 nan 8.250 nan 0.000 0.492 385 T N -2.770 111.806 114.554 0.037 0.000 2.905 385 T HA 0.640 4.990 4.350 0.000 0.000 0.283 385 T C 0.766 175.475 174.700 0.015 0.000 1.031 385 T CA -0.238 61.873 62.100 0.017 0.000 1.002 385 T CB 1.337 70.212 68.868 0.012 0.000 1.200 385 T HN 0.801 nan 8.240 nan 0.000 0.560 386 G N 1.491 110.290 108.800 -0.002 0.000 2.566 386 G HA2 -0.336 3.624 3.960 0.000 0.000 0.280 386 G HA3 -0.336 3.624 3.960 0.000 0.000 0.280 386 G C 0.644 175.545 174.900 0.002 0.000 1.225 386 G CA 0.552 45.650 45.100 -0.003 0.000 0.966 386 G HN 0.845 nan 8.290 nan 0.000 0.560 387 N N 1.088 119.793 118.700 0.009 0.000 2.443 387 N HA 0.019 4.759 4.740 0.000 0.000 0.184 387 N C 1.871 177.404 175.510 0.038 0.000 1.037 387 N CA 1.510 54.569 53.050 0.016 0.000 0.896 387 N CB -0.034 38.462 38.487 0.016 0.000 0.959 387 N HN 0.680 nan 8.380 nan 0.000 0.442 388 E N -0.550 119.684 120.200 0.056 0.000 2.463 388 E HA 0.098 4.448 4.350 0.000 0.000 0.193 388 E C -0.336 176.366 176.600 0.170 0.000 1.041 388 E CA -0.204 56.267 56.400 0.117 0.000 0.879 388 E CB 0.293 30.052 29.700 0.099 0.000 0.997 388 E HN 0.025 nan 8.360 nan 0.000 0.478 389 S N 0.848 116.596 115.700 0.081 0.000 2.465 389 S HA 0.078 4.548 4.470 0.000 0.000 0.280 389 S C 1.295 175.893 174.600 -0.003 0.000 1.232 389 S CA -0.387 57.841 58.200 0.047 0.000 1.066 389 S CB 0.305 63.477 63.200 -0.047 0.000 0.929 389 S HN 0.293 nan 8.310 nan 0.000 0.494 390 L N 5.243 126.443 121.223 -0.039 0.000 2.079 390 L HA -0.105 4.235 4.340 0.000 0.000 0.210 390 L C 2.304 179.120 176.870 -0.090 0.000 1.081 390 L CA 1.046 55.822 54.840 -0.106 0.000 0.752 390 L CB -0.669 41.249 42.059 -0.235 0.000 0.896 390 L HN 0.579 nan 8.230 nan 0.000 0.433 391 V N 0.103 119.826 119.914 -0.318 0.000 2.307 391 V HA -0.161 3.959 4.120 0.000 0.000 0.245 391 V C 2.690 178.576 176.094 -0.347 0.000 1.045 391 V CA 1.874 63.780 62.300 -0.656 0.000 1.024 391 V CB -1.274 29.898 31.823 -1.086 0.000 0.651 391 V HN 0.544 nan 8.190 nan 0.000 0.449 392 G N 0.042 108.686 108.800 -0.260 0.000 2.529 392 G HA2 -0.316 3.644 3.960 0.000 0.000 0.219 392 G HA3 -0.316 3.644 3.960 0.000 0.000 0.219 392 G C 1.689 176.539 174.900 -0.083 0.000 1.177 392 G CA 1.849 46.850 45.100 -0.166 0.000 0.773 392 G HN 0.461 nan 8.290 nan 0.000 0.573 393 T N 0.611 115.138 114.554 -0.045 0.000 2.665 393 T HA -0.143 4.207 4.350 0.000 0.000 0.268 393 T C 2.498 177.211 174.700 0.022 0.000 1.035 393 T CA 1.435 63.533 62.100 -0.003 0.000 1.151 393 T CB -0.322 68.553 68.868 0.012 0.000 0.862 393 T HN 0.079 nan 8.240 nan 0.000 0.438 394 V N 0.914 120.873 119.914 0.075 0.000 2.453 394 V HA -0.097 4.023 4.120 0.000 0.000 0.247 394 V C 2.625 178.765 176.094 0.077 0.000 1.048 394 V CA 1.047 63.428 62.300 0.135 0.000 1.049 394 V CB -0.526 31.544 31.823 0.412 0.000 0.672 394 V HN 0.315 nan 8.190 nan 0.000 0.457 395 V N 0.689 120.629 119.914 0.043 0.000 2.358 395 V HA -0.218 3.902 4.120 0.000 0.000 0.246 395 V C 2.331 178.427 176.094 0.002 0.000 1.047 395 V CA 2.078 64.388 62.300 0.016 0.000 1.035 395 V CB -0.880 30.904 31.823 -0.065 0.000 0.658 395 V HN 0.547 nan 8.190 nan 0.000 0.452 396 N N 1.258 119.952 118.700 -0.012 0.000 2.104 396 N HA -0.129 4.611 4.740 0.000 0.000 0.190 396 N C 1.840 177.350 175.510 0.001 0.000 1.024 396 N CA 1.711 54.758 53.050 -0.005 0.000 0.853 396 N CB -0.841 37.639 38.487 -0.011 0.000 1.008 396 N HN 0.507 nan 8.380 nan 0.000 0.424 397 G N -0.344 108.452 108.800 -0.006 0.000 2.598 397 G HA2 -0.092 3.868 3.960 0.000 0.000 0.215 397 G HA3 -0.092 3.868 3.960 0.000 0.000 0.215 397 G C 1.175 176.046 174.900 -0.048 0.000 1.131 397 G CA 0.126 45.217 45.100 -0.016 0.000 0.785 397 G HN 0.146 nan 8.290 nan 0.000 0.539 398 L N 0.074 121.258 121.223 -0.065 0.000 2.554 398 L HA 0.328 4.668 4.340 0.000 0.000 0.226 398 L C 1.988 178.918 176.870 0.102 0.000 1.137 398 L CA 0.932 55.704 54.840 -0.112 0.000 0.863 398 L CB -0.013 41.958 42.059 -0.147 0.000 0.985 398 L HN 0.369 nan 8.230 nan 0.000 0.451 399 G N -2.032 106.809 108.800 0.069 0.000 2.143 399 G HA2 0.131 4.091 3.960 0.000 0.000 0.175 399 G HA3 0.131 4.091 3.960 0.000 0.000 0.175 399 G C 0.733 175.670 174.900 0.060 0.000 1.004 399 G CA -0.151 44.996 45.100 0.080 0.000 0.671 399 G HN 0.839 nan 8.290 nan 0.000 0.512 400 G N -1.398 107.428 108.800 0.044 0.000 2.760 400 G HA2 0.199 4.159 3.960 0.000 0.000 0.246 400 G HA3 0.199 4.159 3.960 0.000 0.000 0.246 400 G C 1.159 176.081 174.900 0.036 0.000 1.359 400 G CA 1.058 46.172 45.100 0.023 0.000 0.861 400 G HN 1.861 nan 8.290 nan 0.000 0.541 401 T N -2.022 112.538 114.554 0.009 0.000 2.881 401 T HA 0.115 4.465 4.350 0.000 0.000 0.270 401 T C 2.600 177.315 174.700 0.025 0.000 1.068 401 T CA 1.948 64.054 62.100 0.010 0.000 1.131 401 T CB -0.518 68.340 68.868 -0.018 0.000 0.871 401 T HN 1.991 nan 8.240 nan 0.000 0.479 402 G N 1.333 110.147 108.800 0.023 0.000 2.479 402 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 402 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 402 G C 1.484 176.405 174.900 0.034 0.000 1.115 402 G CA 0.472 45.585 45.100 0.021 0.000 0.757 402 G HN 0.475 nan 8.290 nan 0.000 0.560 403 K N -0.469 119.974 120.400 0.071 0.000 2.387 403 K HA 0.363 4.683 4.320 0.000 0.000 0.198 403 K C 0.561 177.233 176.600 0.120 0.000 1.022 403 K CA -0.243 56.103 56.287 0.098 0.000 1.128 403 K CB 0.199 32.815 32.500 0.193 0.000 0.853 403 K HN 0.229 nan 8.250 nan 0.000 0.523 404 L N 1.467 122.750 121.223 0.100 0.000 2.395 404 L HA 0.155 4.495 4.340 0.000 0.000 0.269 404 L C 0.745 177.641 176.870 0.043 0.000 1.133 404 L CA -0.602 54.300 54.840 0.104 0.000 0.812 404 L CB 0.711 42.820 42.059 0.083 0.000 1.125 404 L HN 0.224 nan 8.230 nan 0.000 0.452 405 E N 3.291 123.515 120.200 0.040 0.000 2.493 405 E HA -0.058 4.292 4.350 0.000 0.000 0.255 405 E C -1.037 175.570 176.600 0.011 0.000 0.999 405 E CA -0.139 56.272 56.400 0.018 0.000 0.934 405 E CB 0.679 30.407 29.700 0.047 0.000 0.940 405 E HN 0.355 nan 8.360 nan 0.000 0.473 406 Q N 4.942 124.745 119.800 0.004 0.000 2.421 406 Q HA 0.258 4.599 4.340 0.000 0.000 0.242 406 Q C -0.285 175.720 176.000 0.010 0.000 1.024 406 Q CA -0.053 55.750 55.803 -0.000 0.000 0.891 406 Q CB 0.917 29.651 28.738 -0.006 0.000 1.222 406 Q HN 0.369 nan 8.270 nan 0.000 0.483 407 R N 2.093 122.602 120.500 0.014 0.000 2.500 407 R HA 0.212 4.552 4.340 0.000 0.000 0.299 407 R C -0.842 175.469 176.300 0.018 0.000 1.038 407 R CA -0.322 55.798 56.100 0.032 0.000 0.903 407 R CB 1.476 31.827 30.300 0.086 0.000 1.177 407 R HN 0.604 nan 8.270 nan 0.000 0.455 408 E N 2.769 122.972 120.200 0.004 0.000 2.354 408 E HA 0.007 4.357 4.350 0.000 0.000 0.269 408 E C -0.127 176.477 176.600 0.005 0.000 1.036 408 E CA -0.470 55.927 56.400 -0.005 0.000 0.876 408 E CB 0.727 30.418 29.700 -0.016 0.000 1.009 408 E HN 0.591 nan 8.360 nan 0.000 0.416 409 N N 2.281 120.990 118.700 0.014 0.000 2.327 409 N HA 0.026 4.766 4.740 0.000 0.000 0.257 409 N C -0.818 174.717 175.510 0.042 0.000 1.281 409 N CA -0.470 52.611 53.050 0.052 0.000 0.942 409 N CB 0.523 39.043 38.487 0.055 0.000 1.199 409 N HN 0.327 nan 8.380 nan 0.000 0.532 410 E N -0.717 119.555 120.200 0.121 0.000 2.113 410 E HA 0.287 4.637 4.350 0.000 0.000 0.273 410 E C -0.392 176.309 176.600 0.168 0.000 0.924 410 E CA -0.299 56.154 56.400 0.089 0.000 0.764 410 E CB 0.476 30.276 29.700 0.167 0.000 1.104 410 E HN 0.656 nan 8.360 nan 0.000 0.406 411 L N 2.320 123.588 121.223 0.075 0.000 2.554 411 L HA 0.244 4.584 4.340 0.000 0.000 0.225 411 L C 0.672 177.662 176.870 0.200 0.000 1.104 411 L CA -0.014 54.951 54.840 0.208 0.000 0.866 411 L CB 0.394 42.502 42.059 0.083 0.000 1.047 411 L HN 0.367 nan 8.230 nan 0.000 0.468 412 S N -0.123 115.503 115.700 -0.123 0.000 2.410 412 S HA 0.349 4.819 4.470 0.000 0.000 0.304 412 S C -0.921 173.396 174.600 -0.472 0.000 1.095 412 S CA -0.304 57.802 58.200 -0.157 0.000 1.089 412 S CB 0.081 63.203 63.200 -0.130 0.000 0.968 412 S HN 0.149 nan 8.310 nan 0.000 0.480 413 Y N 5.953 126.278 120.300 0.043 0.000 2.863 413 Y HA 0.343 4.893 4.550 0.000 0.000 0.348 413 Y C -1.930 173.967 175.900 -0.005 0.000 1.028 413 Y CA -1.893 56.224 58.100 0.028 0.000 1.213 413 Y CB 1.122 39.579 38.460 -0.006 0.000 1.120 413 Y HN 0.540 nan 8.280 nan 0.000 0.598 414 P HA -0.130 nan 4.420 nan 0.000 0.218 414 P C 0.557 177.915 177.300 0.096 0.000 1.149 414 P CA 1.435 64.552 63.100 0.027 0.000 0.817 414 P CB 0.438 32.124 31.700 -0.023 0.000 0.785 415 E N -0.694 119.601 120.200 0.160 0.000 2.437 415 E HA 0.089 4.439 4.350 0.000 0.000 0.189 415 E C 0.316 176.968 176.600 0.088 0.000 1.054 415 E CA -0.164 56.333 56.400 0.161 0.000 0.874 415 E CB -0.012 29.856 29.700 0.279 0.000 1.011 415 E HN 0.076 nan 8.360 nan 0.000 0.474 416 S N 0.551 116.298 115.700 0.078 0.000 2.562 416 S HA 0.011 4.482 4.470 0.000 0.000 0.281 416 S C 1.024 175.594 174.600 -0.050 0.000 1.333 416 S CA -0.320 57.894 58.200 0.023 0.000 1.052 416 S CB 1.423 64.647 63.200 0.040 0.000 0.884 416 S HN 0.085 nan 8.310 nan 0.000 0.506 417 V N 5.693 125.507 119.914 -0.167 0.000 3.510 417 V HA 0.183 4.303 4.120 0.000 0.000 0.270 417 V C -0.720 175.123 176.094 -0.418 0.000 1.201 417 V CA 0.777 62.888 62.300 -0.315 0.000 1.166 417 V CB -0.882 30.687 31.823 -0.423 0.000 0.825 417 V HN 0.802 nan 8.190 nan 0.000 0.484 418 Y N -0.301 119.935 120.300 -0.107 0.000 2.352 418 Y HA 0.387 4.937 4.550 0.000 0.000 0.339 418 Y C 1.074 176.887 175.900 -0.146 0.000 0.992 418 Y CA -0.953 57.061 58.100 -0.143 0.000 1.100 418 Y CB 1.432 39.763 38.460 -0.215 0.000 1.192 418 Y HN 0.040 nan 8.280 nan 0.000 0.458 419 D N 1.096 121.511 120.400 0.027 0.000 2.120 419 D HA -0.157 4.483 4.640 0.000 0.000 0.202 419 D C 1.646 177.908 176.300 -0.064 0.000 0.972 419 D CA 1.410 55.398 54.000 -0.020 0.000 0.837 419 D CB -0.146 40.648 40.800 -0.009 0.000 0.989 419 D HN 0.681 nan 8.370 nan 0.000 0.469 420 N N 1.720 120.355 118.700 -0.108 0.000 2.094 420 N HA -0.188 4.552 4.740 0.000 0.000 0.191 420 N C 1.986 177.351 175.510 -0.242 0.000 1.023 420 N CA 0.895 53.842 53.050 -0.171 0.000 0.857 420 N CB -1.008 37.324 38.487 -0.257 0.000 1.013 420 N HN 0.237 nan 8.380 nan 0.000 0.426 421 L N 0.187 121.227 121.223 -0.305 0.000 2.056 421 L HA -0.061 4.279 4.340 0.000 0.000 0.207 421 L C 2.543 179.235 176.870 -0.297 0.000 1.078 421 L CA 1.569 56.125 54.840 -0.474 0.000 0.749 421 L CB -0.435 41.330 42.059 -0.490 0.000 0.901 421 L HN 0.195 nan 8.230 nan 0.000 0.433 422 K N 0.167 120.492 120.400 -0.125 0.000 2.152 422 K HA -0.188 4.132 4.320 0.000 0.000 0.206 422 K C 1.103 177.687 176.600 -0.028 0.000 1.048 422 K CA 2.149 58.416 56.287 -0.034 0.000 0.933 422 K CB -0.321 32.172 32.500 -0.010 0.000 0.721 422 K HN 0.483 nan 8.250 nan 0.000 0.447 423 N N -0.461 118.207 118.700 -0.054 0.000 2.295 423 N HA 0.149 4.889 4.740 0.000 0.000 0.221 423 N C -0.228 175.276 175.510 -0.011 0.000 1.129 423 N CA 0.246 53.282 53.050 -0.024 0.000 0.836 423 N CB 0.836 39.308 38.487 -0.025 0.000 1.040 423 N HN 0.397 nan 8.380 nan 0.000 0.494 424 G N 1.957 110.744 108.800 -0.021 0.000 2.249 424 G HA2 -0.336 3.624 3.960 0.000 0.000 0.273 424 G HA3 -0.336 3.624 3.960 0.000 0.000 0.273 424 G C 0.268 175.259 174.900 0.151 0.000 1.036 424 G CA -0.132 45.035 45.100 0.112 0.000 0.824 424 G HN 0.341 nan 8.290 nan 0.000 0.504 425 M N -1.916 117.669 119.600 -0.024 0.000 3.770 425 M HA -0.157 4.323 4.480 0.000 0.000 0.160 425 M C -1.257 175.051 176.300 0.013 0.000 1.484 425 M CA 1.220 56.503 55.300 -0.028 0.000 1.011 425 M CB -1.444 31.157 32.600 0.001 0.000 1.324 425 M HN 0.310 nan 8.290 nan 0.000 0.418 426 P HA 0.237 nan 4.420 nan 0.000 0.300 426 P C 0.243 177.538 177.300 -0.009 0.000 1.294 426 P CA -0.234 62.865 63.100 -0.002 0.000 0.757 426 P CB 0.477 32.175 31.700 -0.004 0.000 1.377 427 S N 0.000 115.697 115.700 -0.004 0.000 2.498 427 S HA 0.000 4.470 4.470 0.000 0.000 0.327 427 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 427 S CB 0.000 63.200 63.200 0.001 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517