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 1ll6_1_B DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDINWEYPED 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 0.000 174.800 174.900 -0.167 0.000 0.946 36 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 37 G N -1.332 107.351 108.800 -0.195 0.000 2.940 37 G HA2 0.632 4.592 3.960 -0.000 0.000 0.164 37 G HA3 0.632 4.592 3.960 -0.000 0.000 0.164 37 G C -0.699 173.968 174.900 -0.389 0.000 1.326 37 G CA -0.992 43.866 45.100 -0.402 0.000 1.020 37 G HN 0.488 nan 8.290 nan 0.000 0.586 38 F N 0.485 120.438 119.950 0.005 0.000 2.389 38 F HA 0.467 4.994 4.527 -0.000 0.000 0.337 38 F C 1.195 177.004 175.800 0.014 0.000 1.112 38 F CA -0.293 57.709 58.000 0.002 0.000 1.192 38 F CB 1.046 40.055 39.000 0.016 0.000 1.185 38 F HN -0.038 nan 8.300 nan 0.000 0.552 39 R N 0.942 121.556 120.500 0.191 0.000 2.349 39 R HA 0.412 4.752 4.340 -0.000 0.000 0.299 39 R C -0.605 175.824 176.300 0.215 0.000 1.027 39 R CA -0.536 55.637 56.100 0.122 0.000 0.958 39 R CB 1.570 31.750 30.300 -0.199 0.000 1.047 39 R HN 0.573 nan 8.270 nan 0.000 0.468 40 S N 2.546 118.447 115.700 0.335 0.000 2.669 40 S HA 0.407 4.877 4.470 -0.000 0.000 0.315 40 S C -0.947 174.056 174.600 0.671 0.000 1.106 40 S CA -0.645 57.884 58.200 0.548 0.000 1.107 40 S CB 0.828 64.284 63.200 0.428 0.000 0.990 40 S HN 0.274 nan 8.310 nan 0.000 0.471 41 V N 5.300 125.607 119.914 0.655 0.000 2.540 41 V HA 0.760 4.880 4.120 -0.000 0.000 0.302 41 V C -0.315 176.088 176.094 0.515 0.000 1.035 41 V CA -0.646 61.960 62.300 0.509 0.000 0.873 41 V CB 1.686 33.733 31.823 0.374 0.000 0.992 41 V HN 0.663 nan 8.190 nan 0.000 0.428 42 V N 4.580 124.597 119.914 0.171 0.000 3.007 42 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 42 V C -1.616 174.412 176.094 -0.110 0.000 1.120 42 V CA -0.634 61.713 62.300 0.077 0.000 0.980 42 V CB 2.610 34.227 31.823 -0.343 0.000 1.033 42 V HN 0.755 nan 8.190 nan 0.000 0.429 43 Y N 4.026 124.298 120.300 -0.045 0.000 2.316 43 Y HA 0.453 5.003 4.550 -0.000 0.000 0.331 43 Y C -0.283 175.399 175.900 -0.363 0.000 1.083 43 Y CA 0.145 58.111 58.100 -0.222 0.000 1.206 43 Y CB 1.386 39.613 38.460 -0.388 0.000 1.195 43 Y HN 0.593 nan 8.280 nan 0.000 0.497 44 F N 4.196 123.966 119.950 -0.300 0.000 2.388 44 F HA 0.523 5.050 4.527 -0.000 0.000 0.358 44 F C -0.941 174.483 175.800 -0.627 0.000 1.122 44 F CA -0.977 56.801 58.000 -0.371 0.000 1.056 44 F CB 0.639 39.501 39.000 -0.230 0.000 1.155 44 F HN 0.160 nan 8.300 nan 0.000 0.461 45 V N 7.961 127.185 119.914 -1.150 0.000 2.353 45 V HA 0.055 4.175 4.120 -0.000 0.000 0.264 45 V C 1.057 176.462 176.094 -1.147 0.000 1.049 45 V CA -0.223 61.273 62.300 -1.340 0.000 0.896 45 V CB 0.701 31.444 31.823 -1.800 0.000 1.025 45 V HN 0.927 nan 8.190 nan 0.000 0.475 46 N N 5.502 123.803 118.700 -0.665 0.000 2.139 46 N HA -0.268 4.472 4.740 -0.000 0.000 0.199 46 N C 1.502 177.069 175.510 0.095 0.000 1.003 46 N CA 2.912 55.867 53.050 -0.160 0.000 0.892 46 N CB -0.266 38.205 38.487 -0.027 0.000 1.039 46 N HN 0.874 nan 8.380 nan 0.000 0.461 47 W N -0.627 120.696 121.300 0.038 0.000 2.961 47 W HA 0.447 5.107 4.660 -0.000 0.000 0.240 47 W C 1.841 178.382 176.519 0.035 0.000 1.305 47 W CA 0.233 57.692 57.345 0.191 0.000 1.465 47 W CB -0.730 28.817 29.460 0.145 0.000 1.135 47 W HN 0.128 nan 8.180 nan 0.000 0.688 48 A N 2.116 124.697 122.820 -0.398 0.000 2.067 48 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 48 A C 1.913 179.402 177.584 -0.158 0.000 1.158 48 A CA 1.440 53.220 52.037 -0.429 0.000 0.661 48 A CB -1.034 17.506 19.000 -0.768 0.000 0.801 48 A HN 0.696 nan 8.150 nan 0.000 0.452 49 I N -4.442 116.076 120.570 -0.086 0.000 3.083 49 I HA -0.042 4.128 4.170 -0.000 0.000 0.273 49 I C 1.600 177.606 176.117 -0.185 0.000 1.297 49 I CA 0.781 62.037 61.300 -0.074 0.000 1.452 49 I CB -0.346 37.609 38.000 -0.075 0.000 1.078 49 I HN 0.233 nan 8.210 nan 0.000 0.484 50 Y N 1.769 122.135 120.300 0.111 0.000 2.926 50 Y HA 0.411 4.961 4.550 -0.000 0.000 0.207 50 Y C 2.612 178.541 175.900 0.049 0.000 0.927 50 Y CA 1.092 59.259 58.100 0.112 0.000 1.055 50 Y CB -1.283 37.257 38.460 0.135 0.000 1.056 50 Y HN -0.081 nan 8.280 nan 0.000 0.462 51 G N -0.070 108.846 108.800 0.192 0.000 2.422 51 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 51 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 51 G C 1.527 176.336 174.900 -0.151 0.000 1.146 51 G CA 0.708 45.861 45.100 0.089 0.000 0.769 51 G HN 0.283 nan 8.290 nan 0.000 0.547 52 R N 0.010 120.183 120.500 -0.545 0.000 2.237 52 R HA 0.110 4.450 4.340 -0.000 0.000 0.219 52 R C 1.984 178.254 176.300 -0.049 0.000 1.080 52 R CA 0.501 56.274 56.100 -0.545 0.000 0.995 52 R CB -0.186 29.723 30.300 -0.652 0.000 0.875 52 R HN 0.410 nan 8.270 nan 0.000 0.462 53 G N 1.040 109.854 108.800 0.023 0.000 2.168 53 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.257 53 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.257 53 G C -0.326 174.654 174.900 0.134 0.000 0.997 53 G CA 0.701 45.862 45.100 0.103 0.000 0.708 53 G HN 0.553 nan 8.290 nan 0.000 0.520 54 H N 0.682 119.737 119.070 -0.026 0.000 2.556 54 H HA 0.613 5.169 4.556 -0.000 0.000 0.310 54 H C 0.474 175.893 175.328 0.151 0.000 1.057 54 H CA -0.455 55.595 56.048 0.003 0.000 1.264 54 H CB 0.294 29.974 29.762 -0.137 0.000 1.404 54 H HN 0.395 nan 8.280 nan 0.000 0.462 55 N N 5.209 123.903 118.700 -0.010 0.000 2.477 55 N HA 0.216 4.956 4.740 -0.000 0.000 0.284 55 N C -1.963 173.379 175.510 -0.280 0.000 1.182 55 N CA -1.711 51.331 53.050 -0.014 0.000 0.949 55 N CB 1.268 39.715 38.487 -0.067 0.000 1.204 55 N HN 0.376 nan 8.380 nan 0.000 0.526 56 P HA -0.159 nan 4.420 nan 0.000 0.218 56 P C 0.593 177.641 177.300 -0.420 0.000 1.148 56 P CA 1.347 64.005 63.100 -0.737 0.000 0.822 56 P CB 0.222 31.396 31.700 -0.878 0.000 0.784 57 Q N -0.389 119.172 119.800 -0.398 0.000 2.234 57 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 57 Q C 0.948 176.850 176.000 -0.164 0.000 0.980 57 Q CA 1.276 56.917 55.803 -0.270 0.000 0.869 57 Q CB -0.950 27.633 28.738 -0.259 0.000 0.912 57 Q HN 0.358 nan 8.270 nan 0.000 0.436 58 D N -0.497 119.803 120.400 -0.168 0.000 2.352 58 D HA 0.046 4.686 4.640 -0.000 0.000 0.236 58 D C -0.581 175.731 176.300 0.021 0.000 1.148 58 D CA 0.075 54.041 54.000 -0.057 0.000 0.844 58 D CB 0.095 40.883 40.800 -0.020 0.000 0.933 58 D HN 0.093 nan 8.370 nan 0.000 0.507 59 L N 0.831 122.053 121.223 -0.001 0.000 2.289 59 L HA 0.202 4.542 4.340 -0.000 0.000 0.285 59 L C 0.587 177.530 176.870 0.122 0.000 1.049 59 L CA -1.008 53.899 54.840 0.111 0.000 0.804 59 L CB 1.502 43.595 42.059 0.056 0.000 1.195 59 L HN -0.273 nan 8.230 nan 0.000 0.428 60 K N 3.187 123.703 120.400 0.193 0.000 2.121 60 K HA 0.277 4.596 4.320 -0.000 0.000 0.235 60 K C 0.939 177.639 176.600 0.168 0.000 1.200 60 K CA 0.479 56.832 56.287 0.111 0.000 1.115 60 K CB -0.034 32.500 32.500 0.057 0.000 1.474 60 K HN 0.647 nan 8.250 nan 0.000 0.295 61 A N 3.014 125.916 122.820 0.136 0.000 1.933 61 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 61 A C 1.578 179.223 177.584 0.101 0.000 1.175 61 A CA 1.687 53.824 52.037 0.167 0.000 0.628 61 A CB -0.570 18.461 19.000 0.051 0.000 0.814 61 A HN 0.868 nan 8.150 nan 0.000 0.444 62 D N -0.234 120.174 120.400 0.013 0.000 2.311 62 D HA -0.263 4.377 4.640 -0.000 0.000 0.212 62 D C 1.648 177.896 176.300 -0.088 0.000 0.972 62 D CA 1.589 55.570 54.000 -0.031 0.000 0.887 62 D CB -0.588 40.188 40.800 -0.040 0.000 0.915 62 D HN 0.689 nan 8.370 nan 0.000 0.497 63 Q N -1.382 118.300 119.800 -0.197 0.000 2.398 63 Q HA 0.091 4.431 4.340 -0.000 0.000 0.204 63 Q C -0.175 175.476 176.000 -0.581 0.000 0.932 63 Q CA 0.137 55.670 55.803 -0.450 0.000 0.916 63 Q CB 0.186 28.516 28.738 -0.680 0.000 1.024 63 Q HN 0.225 nan 8.270 nan 0.000 0.504 64 F N -1.815 118.140 119.950 0.009 0.000 2.661 64 F HA 0.315 4.842 4.527 0.000 0.000 0.347 64 F C 1.190 176.996 175.800 0.009 0.000 1.086 64 F CA -0.366 57.663 58.000 0.049 0.000 1.016 64 F CB 1.737 40.773 39.000 0.061 0.000 1.368 64 F HN -0.117 nan 8.300 nan 0.000 0.505 65 T N -4.503 110.194 114.554 0.237 0.000 3.029 65 T HA 0.262 4.612 4.350 -0.000 0.000 0.256 65 T C -0.392 174.058 174.700 -0.416 0.000 0.914 65 T CA 0.072 62.114 62.100 -0.096 0.000 0.880 65 T CB 0.004 68.811 68.868 -0.102 0.000 1.246 65 T HN 0.510 nan 8.240 nan 0.000 0.523 66 H N 1.076 120.289 119.070 0.239 0.000 3.096 66 H HA 0.423 4.979 4.556 -0.000 0.000 0.335 66 H C -1.178 174.216 175.328 0.110 0.000 0.990 66 H CA -0.843 55.329 56.048 0.207 0.000 1.393 66 H CB 1.546 31.496 29.762 0.315 0.000 1.742 66 H HN 0.156 nan 8.280 nan 0.000 0.501 67 I N 3.759 124.410 120.570 0.134 0.000 2.385 67 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 67 I C 0.066 176.223 176.117 0.067 0.000 0.988 67 I CA -0.773 60.543 61.300 0.027 0.000 1.265 67 I CB 1.285 39.293 38.000 0.014 0.000 1.388 67 I HN 0.315 nan 8.210 nan 0.000 0.480 68 L N 7.176 128.350 121.223 -0.081 0.000 2.316 68 L HA 0.298 4.638 4.340 -0.000 0.000 0.280 68 L C -0.595 176.227 176.870 -0.080 0.000 1.006 68 L CA -0.531 54.209 54.840 -0.167 0.000 0.836 68 L CB 0.836 42.523 42.059 -0.620 0.000 1.221 68 L HN 0.326 nan 8.230 nan 0.000 0.418 69 Y N 3.588 123.873 120.300 -0.026 0.000 2.452 69 Y HA 0.616 5.166 4.550 -0.000 0.000 0.348 69 Y C 0.194 176.050 175.900 -0.073 0.000 0.985 69 Y CA -0.380 57.741 58.100 0.035 0.000 1.214 69 Y CB 0.742 39.321 38.460 0.198 0.000 1.136 69 Y HN 0.666 nan 8.280 nan 0.000 0.523 70 A N 6.280 128.820 122.820 -0.466 0.000 2.350 70 A HA 0.795 5.115 4.320 -0.000 0.000 0.324 70 A C -1.818 175.586 177.584 -0.299 0.000 1.118 70 A CA -0.455 51.191 52.037 -0.653 0.000 0.783 70 A CB 0.629 18.856 19.000 -1.288 0.000 1.236 70 A HN 0.641 nan 8.150 nan 0.000 0.457 71 F N 0.347 120.422 119.950 0.208 0.000 2.588 71 F HA 0.659 5.186 4.527 -0.000 0.000 0.310 71 F C 0.514 176.480 175.800 0.276 0.000 1.082 71 F CA -0.262 57.894 58.000 0.260 0.000 0.929 71 F CB 2.326 41.484 39.000 0.263 0.000 1.254 71 F HN 0.779 nan 8.300 nan 0.000 0.455 72 A N 2.166 125.224 122.820 0.397 0.000 2.293 72 A HA 0.604 4.924 4.320 -0.000 0.000 0.302 72 A C -0.474 177.116 177.584 0.011 0.000 1.119 72 A CA -0.451 51.666 52.037 0.133 0.000 0.823 72 A CB 0.680 19.686 19.000 0.010 0.000 1.097 72 A HN 0.689 nan 8.150 nan 0.000 0.491 73 N N -0.585 117.821 118.700 -0.490 0.000 2.502 73 N HA 0.694 5.434 4.740 -0.000 0.000 0.280 73 N C -1.254 173.810 175.510 -0.743 0.000 1.223 73 N CA -0.413 52.097 53.050 -0.899 0.000 0.966 73 N CB 0.967 38.483 38.487 -1.618 0.000 1.203 73 N HN 0.426 nan 8.380 nan 0.000 0.565 74 I N 0.446 120.715 120.570 -0.502 0.000 2.608 74 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 74 I C 0.471 176.591 176.117 0.006 0.000 1.049 74 I CA -0.562 60.620 61.300 -0.198 0.000 1.063 74 I CB 1.832 39.659 38.000 -0.288 0.000 1.248 74 I HN 0.274 nan 8.210 nan 0.000 0.424 75 R N 4.632 125.198 120.500 0.110 0.000 2.596 75 R HA 0.407 4.747 4.340 -0.000 0.000 0.267 75 R C -1.743 174.538 176.300 -0.032 0.000 1.026 75 R CA -1.550 54.566 56.100 0.026 0.000 1.087 75 R CB 0.463 30.727 30.300 -0.060 0.000 1.132 75 R HN 0.281 nan 8.270 nan 0.000 0.531 76 P HA -0.182 nan 4.420 nan 0.000 0.218 76 P C 0.885 178.166 177.300 -0.031 0.000 1.146 76 P CA 1.379 64.448 63.100 -0.051 0.000 0.813 76 P CB 0.183 31.852 31.700 -0.051 0.000 0.778 77 S N -1.929 113.755 115.700 -0.026 0.000 2.447 77 S HA 0.042 4.512 4.470 -0.000 0.000 0.233 77 S C 1.818 176.428 174.600 0.017 0.000 1.006 77 S CA 1.011 59.204 58.200 -0.011 0.000 0.957 77 S CB -1.304 61.882 63.200 -0.023 0.000 0.773 77 S HN 0.311 nan 8.310 nan 0.000 0.507 78 G N 0.665 109.484 108.800 0.031 0.000 2.163 78 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.213 78 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.213 78 G C -0.222 174.724 174.900 0.077 0.000 0.991 78 G CA 0.030 45.193 45.100 0.105 0.000 0.653 78 G HN 0.544 nan 8.290 nan 0.000 0.518 79 E N 1.302 121.515 120.200 0.023 0.000 2.166 79 E HA 0.389 4.739 4.350 -0.000 0.000 0.279 79 E C 0.550 177.166 176.600 0.027 0.000 1.095 79 E CA -0.227 56.170 56.400 -0.004 0.000 0.888 79 E CB 0.759 30.447 29.700 -0.020 0.000 1.041 79 E HN 0.169 nan 8.360 nan 0.000 0.414 80 V N 6.406 126.259 119.914 -0.101 0.000 2.686 80 V HA 0.146 4.266 4.120 -0.000 0.000 0.295 80 V C -0.203 175.908 176.094 0.027 0.000 1.055 80 V CA 0.142 62.348 62.300 -0.157 0.000 1.050 80 V CB 0.051 31.616 31.823 -0.430 0.000 0.984 80 V HN 0.575 nan 8.190 nan 0.000 0.482 81 Y N 1.850 122.072 120.300 -0.130 0.000 2.609 81 Y HA 0.665 5.215 4.550 0.000 0.000 0.336 81 Y C -1.055 174.836 175.900 -0.015 0.000 1.129 81 Y CA -1.625 56.432 58.100 -0.072 0.000 1.040 81 Y CB 1.262 39.676 38.460 -0.075 0.000 1.310 81 Y HN 0.355 nan 8.280 nan 0.000 0.460 82 L N 3.422 124.722 121.223 0.128 0.000 2.407 82 L HA 0.152 4.492 4.340 -0.000 0.000 0.282 82 L C 0.938 177.889 176.870 0.135 0.000 1.110 82 L CA -0.077 54.833 54.840 0.116 0.000 0.863 82 L CB 0.848 43.010 42.059 0.171 0.000 1.207 82 L HN 0.948 nan 8.230 nan 0.000 0.454 83 S N 1.174 116.919 115.700 0.075 0.000 2.444 83 S HA -0.188 4.282 4.470 -0.000 0.000 0.244 83 S C 0.738 175.505 174.600 0.278 0.000 1.025 83 S CA 1.427 59.733 58.200 0.175 0.000 0.995 83 S CB -0.212 63.200 63.200 0.353 0.000 0.781 83 S HN 0.718 nan 8.310 nan 0.000 0.496 84 D N -0.008 120.579 120.400 0.312 0.000 2.668 84 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 84 D C 0.975 177.478 176.300 0.338 0.000 1.268 84 D CA 0.122 54.333 54.000 0.351 0.000 0.842 84 D CB 0.424 41.485 40.800 0.435 0.000 1.399 84 D HN 0.157 nan 8.370 nan 0.000 0.530 85 T N -0.712 114.020 114.554 0.295 0.000 2.822 85 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 85 T C 1.822 176.701 174.700 0.298 0.000 1.064 85 T CA 0.636 62.892 62.100 0.260 0.000 1.131 85 T CB -0.396 68.612 68.868 0.234 0.000 0.858 85 T HN 0.574 nan 8.240 nan 0.000 0.483 86 W N 2.266 123.678 121.300 0.186 0.000 2.309 86 W HA -0.138 4.522 4.660 -0.000 0.000 0.326 86 W C 2.661 179.278 176.519 0.164 0.000 1.222 86 W CA 1.479 58.932 57.345 0.179 0.000 1.237 86 W CB -0.753 28.841 29.460 0.222 0.000 1.180 86 W HN 0.398 nan 8.180 nan 0.000 0.456 87 A N 1.066 123.981 122.820 0.159 0.000 1.873 87 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 87 A C 1.633 179.254 177.584 0.062 0.000 1.193 87 A CA 2.482 54.532 52.037 0.021 0.000 0.629 87 A CB -1.300 17.847 19.000 0.244 0.000 0.826 87 A HN 0.404 nan 8.150 nan 0.000 0.447 88 D N -0.843 119.664 120.400 0.179 0.000 2.087 88 D HA -0.110 4.530 4.640 -0.000 0.000 0.192 88 D C 1.991 178.244 176.300 -0.079 0.000 0.993 88 D CA 2.567 56.630 54.000 0.105 0.000 0.828 88 D CB -0.434 40.471 40.800 0.176 0.000 0.968 88 D HN 0.634 nan 8.370 nan 0.000 0.448 89 T N -3.960 110.562 114.554 -0.053 0.000 2.993 89 T HA 0.132 4.482 4.350 -0.000 0.000 0.260 89 T C 0.789 175.439 174.700 -0.084 0.000 0.939 89 T CA -0.320 61.707 62.100 -0.121 0.000 0.886 89 T CB 0.537 69.361 68.868 -0.073 0.000 1.209 89 T HN -0.161 nan 8.240 nan 0.000 0.518 90 D N 1.005 121.350 120.400 -0.091 0.000 2.455 90 D HA 0.172 4.812 4.640 -0.000 0.000 0.228 90 D C 0.681 176.763 176.300 -0.363 0.000 1.070 90 D CA 0.103 54.070 54.000 -0.055 0.000 0.881 90 D CB 0.311 41.231 40.800 0.200 0.000 1.087 90 D HN 0.398 nan 8.370 nan 0.000 0.498 91 K N 1.154 121.004 120.400 -0.917 0.000 2.448 91 K HA -0.023 4.297 4.320 -0.000 0.000 0.278 91 K C -0.754 175.459 176.600 -0.645 0.000 1.009 91 K CA 0.101 55.579 56.287 -1.349 0.000 0.995 91 K CB 0.323 31.898 32.500 -1.542 0.000 0.917 91 K HN -0.101 nan 8.250 nan 0.000 0.481 92 H N 2.491 121.097 119.070 -0.774 0.000 2.488 92 H HA 0.228 4.784 4.556 -0.000 0.000 0.322 92 H C -0.988 174.072 175.328 -0.447 0.000 1.078 92 H CA -0.219 55.427 56.048 -0.670 0.000 1.260 92 H CB 0.474 29.554 29.762 -1.136 0.000 1.425 92 H HN 0.430 nan 8.280 nan 0.000 0.471 93 Y N 2.708 122.922 120.300 -0.144 0.000 2.458 93 Y HA 0.274 4.824 4.550 -0.000 0.000 0.322 93 Y C -1.699 174.177 175.900 -0.040 0.000 1.259 93 Y CA -2.460 55.593 58.100 -0.079 0.000 1.302 93 Y CB 0.431 38.819 38.460 -0.119 0.000 1.314 93 Y HN 0.578 nan 8.280 nan 0.000 0.509 94 P HA -0.028 nan 4.420 nan 0.000 0.259 94 P C 0.404 177.744 177.300 0.067 0.000 1.163 94 P CA 2.311 65.474 63.100 0.105 0.000 0.760 94 P CB 0.068 31.825 31.700 0.096 0.000 0.762 95 G N 2.321 111.148 108.800 0.044 0.000 2.253 95 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.209 95 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.209 95 G C -0.449 174.455 174.900 0.006 0.000 0.997 95 G CA -0.466 44.643 45.100 0.016 0.000 0.640 95 G HN 0.518 nan 8.290 nan 0.000 0.496 96 D N 1.726 122.116 120.400 -0.017 0.000 2.329 96 D HA 0.476 5.116 4.640 -0.000 0.000 0.232 96 D C 0.291 176.543 176.300 -0.081 0.000 1.088 96 D CA -0.222 53.721 54.000 -0.095 0.000 0.835 96 D CB 1.323 41.902 40.800 -0.368 0.000 1.078 96 D HN 0.254 nan 8.370 nan 0.000 0.495 97 K N 1.499 121.901 120.400 0.004 0.000 2.447 97 K HA -0.011 4.309 4.320 -0.000 0.000 0.281 97 K C 0.510 177.150 176.600 0.067 0.000 1.031 97 K CA -0.068 56.262 56.287 0.072 0.000 1.019 97 K CB 0.970 33.526 32.500 0.093 0.000 0.918 97 K HN 0.552 nan 8.250 nan 0.000 0.476 98 W N 2.635 123.995 121.300 0.100 0.000 2.418 98 W HA -0.173 4.486 4.660 -0.000 0.000 0.292 98 W C 1.782 178.312 176.519 0.017 0.000 1.213 98 W CA 1.090 58.456 57.345 0.035 0.000 1.283 98 W CB 0.178 29.567 29.460 -0.120 0.000 1.119 98 W HN 0.788 nan 8.180 nan 0.000 0.542 99 D N -0.152 120.414 120.400 0.277 0.000 1.913 99 D HA -0.111 4.529 4.640 -0.000 0.000 0.280 99 D C -0.090 176.300 176.300 0.151 0.000 1.012 99 D CA 0.779 54.887 54.000 0.180 0.000 0.892 99 D CB -1.152 39.726 40.800 0.131 0.000 1.119 99 D HN 0.081 nan 8.370 nan 0.000 0.434 100 E N 0.394 120.667 120.200 0.122 0.000 7.535 100 E HA -0.105 4.245 4.350 -0.000 0.000 0.448 100 E C -2.271 174.392 176.600 0.105 0.000 0.360 100 E CA -0.237 56.231 56.400 0.114 0.000 0.661 100 E CB -0.273 29.516 29.700 0.148 0.000 0.961 100 E HN 0.356 nan 8.360 nan 0.000 0.270 101 P HA 0.399 nan 4.420 nan 0.000 0.272 101 P C 0.268 177.607 177.300 0.065 0.000 1.230 101 P CA 0.783 63.921 63.100 0.064 0.000 0.788 101 P CB 1.032 32.759 31.700 0.045 0.000 0.949 102 G N 0.921 109.756 108.800 0.058 0.000 2.663 102 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 102 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 102 G C -0.803 174.142 174.900 0.074 0.000 1.246 102 G CA -0.764 44.366 45.100 0.050 0.000 0.795 102 G HN 0.787 nan 8.290 nan 0.000 0.627 103 N N 1.206 119.943 118.700 0.062 0.000 2.439 103 N HA 0.413 5.153 4.740 -0.000 0.000 0.243 103 N C -0.249 175.353 175.510 0.153 0.000 1.088 103 N CA -0.397 52.707 53.050 0.090 0.000 0.940 103 N CB 0.165 38.666 38.487 0.024 0.000 1.180 103 N HN 0.557 nan 8.380 nan 0.000 0.505 104 N N 1.506 120.316 118.700 0.183 0.000 2.335 104 N HA 0.396 5.136 4.740 -0.000 0.000 0.304 104 N C -0.927 174.455 175.510 -0.213 0.000 1.135 104 N CA -0.547 52.510 53.050 0.011 0.000 0.817 104 N CB 1.779 40.209 38.487 -0.095 0.000 1.294 104 N HN 0.111 nan 8.380 nan 0.000 0.497 105 V N 0.046 119.513 119.914 -0.745 0.000 2.532 105 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 105 V C -0.576 174.804 176.094 -1.191 0.000 1.041 105 V CA -0.428 61.296 62.300 -0.960 0.000 0.926 105 V CB 0.463 31.578 31.823 -1.181 0.000 0.992 105 V HN 0.592 nan 8.190 nan 0.000 0.457 106 Y N 1.382 121.421 120.300 -0.435 0.000 3.338 106 Y HA 0.816 5.366 4.550 -0.000 0.000 0.293 106 Y C 1.290 176.980 175.900 -0.350 0.000 1.809 106 Y CA 0.271 58.111 58.100 -0.432 0.000 0.882 106 Y CB 0.185 38.294 38.460 -0.586 0.000 1.367 106 Y HN 1.117 nan 8.280 nan 0.000 0.672 107 G N -0.081 108.654 108.800 -0.108 0.000 2.645 107 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 107 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 107 G C 0.550 175.411 174.900 -0.064 0.000 1.322 107 G CA -0.257 44.784 45.100 -0.099 0.000 0.898 107 G HN 0.831 nan 8.290 nan 0.000 0.573 108 C N -0.491 118.752 119.300 -0.095 0.000 2.456 108 C HA 0.113 4.573 4.460 -0.000 0.000 0.279 108 C C 2.968 177.676 174.990 -0.469 0.000 1.427 108 C CA 1.183 60.044 59.018 -0.262 0.000 1.778 108 C CB -1.442 26.255 27.740 -0.072 0.000 1.842 108 C HN 0.524 nan 8.230 nan 0.000 0.531 109 I N 1.352 121.621 120.570 -0.501 0.000 2.193 109 I HA -0.140 4.030 4.170 -0.000 0.000 0.240 109 I C 2.529 178.337 176.117 -0.515 0.000 1.084 109 I CA 1.568 62.502 61.300 -0.610 0.000 1.365 109 I CB -0.497 37.166 38.000 -0.563 0.000 1.064 109 I HN 0.244 nan 8.210 nan 0.000 0.410 110 K N 0.009 120.138 120.400 -0.451 0.000 2.063 110 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 110 K C 2.103 178.518 176.600 -0.309 0.000 1.048 110 K CA 1.374 57.425 56.287 -0.393 0.000 0.928 110 K CB -0.012 32.236 32.500 -0.420 0.000 0.713 110 K HN 0.232 nan 8.250 nan 0.000 0.442 111 Q N 0.147 119.731 119.800 -0.359 0.000 2.170 111 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 111 Q C 2.033 177.812 176.000 -0.369 0.000 0.976 111 Q CA 1.515 57.080 55.803 -0.397 0.000 0.858 111 Q CB -0.199 28.190 28.738 -0.582 0.000 0.907 111 Q HN 0.460 nan 8.270 nan 0.000 0.433 112 M N -1.156 118.204 119.600 -0.399 0.000 2.254 112 M HA -0.142 4.338 4.480 -0.000 0.000 0.265 112 M C 1.882 178.005 176.300 -0.296 0.000 1.066 112 M CA 1.046 56.129 55.300 -0.362 0.000 1.123 112 M CB -0.235 32.116 32.600 -0.415 0.000 1.388 112 M HN 0.127 nan 8.290 nan 0.000 0.425 113 Y N 1.113 121.178 120.300 -0.391 0.000 2.200 113 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 113 Y C 1.800 177.568 175.900 -0.220 0.000 1.137 113 Y CA 1.576 59.492 58.100 -0.307 0.000 1.163 113 Y CB -0.170 38.088 38.460 -0.338 0.000 0.988 113 Y HN 0.075 nan 8.280 nan 0.000 0.518 114 L N -0.584 120.543 121.223 -0.160 0.000 2.042 114 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 114 L C 2.459 179.194 176.870 -0.224 0.000 1.076 114 L CA 1.371 56.104 54.840 -0.178 0.000 0.749 114 L CB -0.813 41.152 42.059 -0.157 0.000 0.893 114 L HN 0.277 nan 8.230 nan 0.000 0.432 115 L N -0.312 120.772 121.223 -0.231 0.000 2.042 115 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 115 L C 2.784 179.535 176.870 -0.198 0.000 1.076 115 L CA 1.457 56.180 54.840 -0.196 0.000 0.749 115 L CB -0.484 41.459 42.059 -0.193 0.000 0.893 115 L HN 0.249 nan 8.230 nan 0.000 0.432 116 K N 0.042 120.285 120.400 -0.263 0.000 2.097 116 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 116 K C 2.109 178.537 176.600 -0.286 0.000 1.049 116 K CA 1.245 57.371 56.287 -0.267 0.000 0.933 116 K CB -0.116 32.180 32.500 -0.339 0.000 0.717 116 K HN 0.331 nan 8.250 nan 0.000 0.442 117 K N 0.646 120.818 120.400 -0.380 0.000 2.032 117 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 117 K C 1.905 178.405 176.600 -0.167 0.000 1.048 117 K CA 1.330 57.445 56.287 -0.287 0.000 0.927 117 K CB -0.083 32.266 32.500 -0.252 0.000 0.712 117 K HN 0.152 nan 8.250 nan 0.000 0.441 118 N N 0.838 119.448 118.700 -0.150 0.000 2.109 118 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 118 N C 0.280 175.738 175.510 -0.087 0.000 1.034 118 N CA 0.844 53.832 53.050 -0.103 0.000 0.846 118 N CB -0.163 38.268 38.487 -0.094 0.000 1.010 118 N HN 0.197 nan 8.380 nan 0.000 0.425 119 N N 2.216 120.861 118.700 -0.092 0.000 2.678 119 N HA 0.151 4.891 4.740 -0.000 0.000 0.231 119 N C 0.372 175.839 175.510 -0.073 0.000 1.038 119 N CA -0.219 52.791 53.050 -0.066 0.000 0.932 119 N CB 1.104 39.563 38.487 -0.047 0.000 1.176 119 N HN 0.026 nan 8.380 nan 0.000 0.511 120 R N 0.870 121.330 120.500 -0.068 0.000 2.341 120 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 120 R C 0.898 177.169 176.300 -0.048 0.000 1.082 120 R CA 0.598 56.660 56.100 -0.064 0.000 1.017 120 R CB -0.425 29.842 30.300 -0.055 0.000 0.860 120 R HN 0.490 nan 8.270 nan 0.000 0.473 121 N N 0.116 118.791 118.700 -0.043 0.000 2.236 121 N HA -0.010 4.730 4.740 -0.000 0.000 0.196 121 N C -0.617 174.858 175.510 -0.059 0.000 1.114 121 N CA -0.084 52.941 53.050 -0.042 0.000 0.859 121 N CB 0.274 38.742 38.487 -0.032 0.000 0.982 121 N HN -0.049 nan 8.380 nan 0.000 0.493 122 L N 1.465 122.659 121.223 -0.049 0.000 2.295 122 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 122 L C -0.482 176.365 176.870 -0.039 0.000 1.079 122 L CA -0.164 54.652 54.840 -0.041 0.000 0.830 122 L CB 0.185 42.230 42.059 -0.024 0.000 1.200 122 L HN -0.085 nan 8.230 nan 0.000 0.438 123 K N 2.168 122.541 120.400 -0.045 0.000 2.087 123 K HA 0.701 5.021 4.320 -0.000 0.000 0.255 123 K C -0.215 176.463 176.600 0.130 0.000 0.988 123 K CA -0.435 55.894 56.287 0.069 0.000 0.915 123 K CB 1.364 33.949 32.500 0.140 0.000 1.043 123 K HN 0.700 nan 8.250 nan 0.000 0.457 124 T N -0.741 113.931 114.554 0.197 0.000 2.876 124 T HA 0.711 5.061 4.350 -0.000 0.000 0.289 124 T C -0.905 174.038 174.700 0.405 0.000 1.014 124 T CA -0.962 61.291 62.100 0.255 0.000 0.986 124 T CB 0.752 69.709 68.868 0.148 0.000 1.021 124 T HN 0.147 nan 8.240 nan 0.000 0.458 125 L N 2.074 123.507 121.223 0.350 0.000 2.371 125 L HA 0.564 4.904 4.340 -0.000 0.000 0.262 125 L C -0.583 176.248 176.870 -0.064 0.000 1.006 125 L CA -1.040 53.915 54.840 0.192 0.000 0.818 125 L CB 2.164 44.284 42.059 0.101 0.000 1.354 125 L HN 0.668 nan 8.230 nan 0.000 0.415 126 L N 1.590 122.485 121.223 -0.546 0.000 2.276 126 L HA 0.491 4.831 4.340 -0.000 0.000 0.286 126 L C -0.264 176.493 176.870 -0.189 0.000 1.061 126 L CA 0.213 54.612 54.840 -0.735 0.000 0.807 126 L CB 1.526 42.846 42.059 -1.232 0.000 1.177 126 L HN 0.667 nan 8.230 nan 0.000 0.429 127 S N 5.483 121.174 115.700 -0.016 0.000 2.462 127 S HA 0.653 5.123 4.470 -0.000 0.000 0.294 127 S C -0.350 174.484 174.600 0.391 0.000 1.144 127 S CA -0.546 57.778 58.200 0.207 0.000 1.088 127 S CB 0.787 64.078 63.200 0.152 0.000 1.009 127 S HN 0.522 nan 8.310 nan 0.000 0.484 128 I N 3.724 124.601 120.570 0.513 0.000 2.436 128 I HA 0.636 4.806 4.170 -0.000 0.000 0.289 128 I C 0.772 177.240 176.117 0.584 0.000 1.010 128 I CA -0.260 61.315 61.300 0.458 0.000 1.098 128 I CB 1.547 39.754 38.000 0.345 0.000 1.266 128 I HN 0.898 nan 8.210 nan 0.000 0.434 129 G N 4.236 113.239 108.800 0.338 0.000 2.846 129 G HA2 0.320 4.280 3.960 -0.000 0.000 0.225 129 G HA3 0.320 4.280 3.960 -0.000 0.000 0.225 129 G C 0.094 174.753 174.900 -0.401 0.000 1.285 129 G CA 0.061 45.238 45.100 0.128 0.000 1.055 129 G HN 1.728 nan 8.290 nan 0.000 0.579 130 G N -2.173 106.308 108.800 -0.531 0.000 2.663 130 G HA2 0.117 4.077 3.960 -0.000 0.000 0.686 130 G HA3 0.117 4.077 3.960 -0.000 0.000 0.686 130 G C 0.756 175.384 174.900 -0.454 0.000 1.288 130 G CA 0.481 44.947 45.100 -1.056 0.000 0.836 130 G HN 1.991 nan 8.290 nan 0.000 0.584 131 W N 0.226 121.237 121.300 -0.483 0.000 2.301 131 W HA -0.229 4.431 4.660 0.000 0.000 0.325 131 W C 2.319 178.670 176.519 -0.281 0.000 1.250 131 W CA 3.192 60.331 57.345 -0.344 0.000 1.261 131 W CB -0.916 28.351 29.460 -0.322 0.000 1.157 131 W HN 0.705 nan 8.180 nan 0.000 0.473 132 T N -0.099 114.334 114.554 -0.202 0.000 2.720 132 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 132 T C 1.468 176.064 174.700 -0.174 0.000 1.037 132 T CA 1.939 63.898 62.100 -0.235 0.000 1.144 132 T CB -0.851 67.835 68.868 -0.303 0.000 0.864 132 T HN 0.320 nan 8.240 nan 0.000 0.444 133 Y N 0.664 120.806 120.300 -0.264 0.000 2.511 133 Y HA 0.120 4.670 4.550 0.000 0.000 0.279 133 Y C 2.808 178.499 175.900 -0.348 0.000 1.157 133 Y CA -0.622 57.303 58.100 -0.292 0.000 1.300 133 Y CB 0.041 38.319 38.460 -0.302 0.000 1.052 133 Y HN 0.139 nan 8.280 nan 0.000 0.529 134 S N 1.118 116.725 115.700 -0.155 0.000 2.400 134 S HA -0.139 4.331 4.470 -0.000 0.000 0.232 134 S C -0.645 173.867 174.600 -0.146 0.000 1.025 134 S CA 1.234 59.399 58.200 -0.059 0.000 0.993 134 S CB -1.220 61.905 63.200 -0.125 0.000 0.808 134 S HN 0.427 nan 8.310 nan 0.000 0.478 135 P HA -0.139 nan 4.420 nan 0.000 0.217 135 P C -0.052 177.139 177.300 -0.182 0.000 1.148 135 P CA 1.125 64.126 63.100 -0.165 0.000 0.834 135 P CB -0.438 31.169 31.700 -0.155 0.000 0.783 136 N N -1.402 117.145 118.700 -0.254 0.000 3.301 136 N HA 0.133 4.873 4.740 -0.000 0.000 0.289 136 N C -0.158 175.054 175.510 -0.497 0.000 1.343 136 N CA -0.360 52.509 53.050 -0.301 0.000 1.136 136 N CB 0.214 38.550 38.487 -0.252 0.000 1.402 136 N HN 0.058 nan 8.380 nan 0.000 0.516 137 F N 1.492 121.091 119.950 -0.584 0.000 2.495 137 F HA 0.163 4.690 4.527 -0.000 0.000 0.272 137 F C 2.231 177.527 175.800 -0.839 0.000 0.919 137 F CA 0.231 57.661 58.000 -0.950 0.000 1.178 137 F CB 0.055 37.867 39.000 -1.979 0.000 1.030 137 F HN 0.094 nan 8.300 nan 0.000 0.777 138 K N -0.138 119.981 120.400 -0.467 0.000 2.077 138 K HA -0.213 4.107 4.320 -0.000 0.000 0.213 138 K C 1.588 178.156 176.600 -0.054 0.000 1.051 138 K CA 2.379 58.602 56.287 -0.107 0.000 0.929 138 K CB -1.467 31.086 32.500 0.089 0.000 0.715 138 K HN 0.211 nan 8.250 nan 0.000 0.451 139 T N 1.758 116.264 114.554 -0.080 0.000 2.668 139 T HA -0.072 4.278 4.350 -0.000 0.000 0.262 139 T C -0.820 173.855 174.700 -0.041 0.000 1.045 139 T CA 1.409 63.480 62.100 -0.047 0.000 1.152 139 T CB -1.109 67.725 68.868 -0.056 0.000 0.864 139 T HN 0.309 nan 8.240 nan 0.000 0.419 140 P HA -0.033 nan 4.420 nan 0.000 0.216 140 P C 1.527 178.818 177.300 -0.015 0.000 1.150 140 P CA 1.463 64.551 63.100 -0.019 0.000 0.837 140 P CB -0.252 31.451 31.700 0.005 0.000 0.786 141 A N 1.012 123.796 122.820 -0.059 0.000 1.978 141 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 141 A C 2.403 180.017 177.584 0.050 0.000 1.170 141 A CA 2.362 54.390 52.037 -0.016 0.000 0.636 141 A CB -1.558 17.437 19.000 -0.008 0.000 0.810 141 A HN 0.420 nan 8.150 nan 0.000 0.448 142 S N -0.838 114.888 115.700 0.044 0.000 2.453 142 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 142 S C 1.024 175.646 174.600 0.037 0.000 1.005 142 S CA 0.977 59.207 58.200 0.051 0.000 0.949 142 S CB -0.900 62.326 63.200 0.044 0.000 0.774 142 S HN 0.871 nan 8.310 nan 0.000 0.510 143 T N -1.312 113.259 114.554 0.028 0.000 2.885 143 T HA 0.551 4.901 4.350 -0.000 0.000 0.285 143 T C 0.487 175.205 174.700 0.030 0.000 1.019 143 T CA -0.614 61.502 62.100 0.026 0.000 1.010 143 T CB 2.001 70.880 68.868 0.019 0.000 1.022 143 T HN -0.033 nan 8.240 nan 0.000 0.466 144 E N 1.328 121.546 120.200 0.029 0.000 2.130 144 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 144 E C 1.604 178.226 176.600 0.036 0.000 0.998 144 E CA 1.952 58.370 56.400 0.031 0.000 0.806 144 E CB -0.227 29.489 29.700 0.027 0.000 0.738 144 E HN 0.850 nan 8.360 nan 0.000 0.459 145 E N -0.840 119.379 120.200 0.031 0.000 2.051 145 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 145 E C 2.084 178.709 176.600 0.042 0.000 0.991 145 E CA 1.329 57.747 56.400 0.030 0.000 0.799 145 E CB -0.743 28.970 29.700 0.021 0.000 0.748 145 E HN 0.395 nan 8.360 nan 0.000 0.449 146 G N 0.629 109.455 108.800 0.042 0.000 2.402 146 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 146 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 146 G C 1.540 176.503 174.900 0.105 0.000 1.162 146 G CA 0.658 45.792 45.100 0.057 0.000 0.777 146 G HN 0.089 nan 8.290 nan 0.000 0.539 147 R N -0.100 120.451 120.500 0.085 0.000 2.092 147 R HA 0.041 4.381 4.340 -0.000 0.000 0.231 147 R C 2.556 178.946 176.300 0.150 0.000 1.119 147 R CA 1.156 57.323 56.100 0.111 0.000 0.970 147 R CB -0.165 30.167 30.300 0.053 0.000 0.864 147 R HN 0.117 nan 8.270 nan 0.000 0.440 148 K N 1.107 121.565 120.400 0.097 0.000 2.032 148 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 148 K C 1.880 178.533 176.600 0.089 0.000 1.048 148 K CA 1.536 57.873 56.287 0.083 0.000 0.927 148 K CB -0.118 32.414 32.500 0.054 0.000 0.712 148 K HN -0.055 nan 8.250 nan 0.000 0.441 149 K N -0.758 119.693 120.400 0.084 0.000 2.097 149 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 149 K C 1.976 178.621 176.600 0.076 0.000 1.049 149 K CA 1.213 57.536 56.287 0.061 0.000 0.933 149 K CB -0.314 32.214 32.500 0.047 0.000 0.717 149 K HN 0.080 nan 8.250 nan 0.000 0.442 150 F N 1.006 120.959 119.950 0.006 0.000 2.010 150 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 150 F C 2.120 177.929 175.800 0.016 0.000 1.146 150 F CA 1.986 59.994 58.000 0.013 0.000 1.181 150 F CB -0.838 38.183 39.000 0.035 0.000 0.965 150 F HN 0.112 nan 8.300 nan 0.000 0.480 151 A N 0.069 123.058 122.820 0.280 0.000 1.915 151 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 151 A C 1.965 179.558 177.584 0.015 0.000 1.198 151 A CA 2.444 54.573 52.037 0.154 0.000 0.647 151 A CB -1.242 17.846 19.000 0.148 0.000 0.825 151 A HN 0.551 nan 8.150 nan 0.000 0.456 152 D N -0.878 119.527 120.400 0.009 0.000 2.084 152 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 152 D C 2.439 178.696 176.300 -0.071 0.000 0.985 152 D CA 2.305 56.294 54.000 -0.019 0.000 0.826 152 D CB -0.838 39.962 40.800 0.000 0.000 0.978 152 D HN 0.637 nan 8.370 nan 0.000 0.456 153 T N -1.394 113.100 114.554 -0.101 0.000 2.788 153 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 153 T C 2.163 176.753 174.700 -0.183 0.000 1.044 153 T CA 1.557 63.580 62.100 -0.128 0.000 1.139 153 T CB -0.467 68.326 68.868 -0.125 0.000 0.867 153 T HN -0.093 nan 8.240 nan 0.000 0.454 154 S N 1.987 117.518 115.700 -0.281 0.000 2.359 154 S HA -0.066 4.404 4.470 -0.000 0.000 0.222 154 S C 1.882 176.364 174.600 -0.197 0.000 1.038 154 S CA 1.442 59.462 58.200 -0.300 0.000 1.051 154 S CB -0.759 62.220 63.200 -0.367 0.000 0.944 154 S HN 0.423 nan 8.310 nan 0.000 0.433 155 L N 2.223 123.350 121.223 -0.160 0.000 2.046 155 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 155 L C 2.174 178.910 176.870 -0.223 0.000 1.077 155 L CA 1.892 56.616 54.840 -0.192 0.000 0.747 155 L CB -0.732 41.237 42.059 -0.150 0.000 0.896 155 L HN 0.173 nan 8.230 nan 0.000 0.432 156 K N -0.768 119.538 120.400 -0.157 0.000 2.044 156 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 156 K C 2.168 178.698 176.600 -0.117 0.000 1.049 156 K CA 2.082 58.293 56.287 -0.127 0.000 0.927 156 K CB -0.397 32.054 32.500 -0.083 0.000 0.713 156 K HN 0.315 nan 8.250 nan 0.000 0.443 157 L N 1.524 122.686 121.223 -0.101 0.000 2.046 157 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 157 L C 2.504 179.349 176.870 -0.042 0.000 1.077 157 L CA 1.643 56.450 54.840 -0.055 0.000 0.747 157 L CB -0.511 41.500 42.059 -0.080 0.000 0.896 157 L HN 0.355 nan 8.230 nan 0.000 0.432 158 M N -0.359 119.171 119.600 -0.116 0.000 2.067 158 M HA -0.279 4.201 4.480 -0.000 0.000 0.260 158 M C 2.158 178.349 176.300 -0.181 0.000 1.069 158 M CA 2.375 57.623 55.300 -0.087 0.000 1.117 158 M CB -0.181 32.306 32.600 -0.188 0.000 1.334 158 M HN 0.311 nan 8.290 nan 0.000 0.407 159 K N -0.671 119.540 120.400 -0.315 0.000 2.217 159 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 159 K C 1.135 177.647 176.600 -0.146 0.000 1.051 159 K CA 1.796 57.910 56.287 -0.289 0.000 0.952 159 K CB -0.452 31.688 32.500 -0.601 0.000 0.736 159 K HN 0.348 nan 8.250 nan 0.000 0.453 160 D N 0.651 120.982 120.400 -0.115 0.000 2.183 160 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 160 D C 1.571 177.847 176.300 -0.040 0.000 0.962 160 D CA 0.895 54.879 54.000 -0.027 0.000 0.849 160 D CB 0.118 40.931 40.800 0.022 0.000 0.978 160 D HN 0.211 nan 8.370 nan 0.000 0.488 161 L N -0.297 120.860 121.223 -0.110 0.000 2.592 161 L HA 0.239 4.579 4.340 -0.000 0.000 0.227 161 L C 1.132 177.611 176.870 -0.651 0.000 1.127 161 L CA 0.194 54.880 54.840 -0.258 0.000 0.884 161 L CB 0.142 42.213 42.059 0.019 0.000 1.065 161 L HN 0.065 nan 8.230 nan 0.000 0.457 162 G N -0.114 108.187 108.800 -0.831 0.000 2.149 162 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.235 162 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.235 162 G C -0.056 174.267 174.900 -0.961 0.000 1.018 162 G CA -0.467 43.824 45.100 -1.348 0.000 0.728 162 G HN 0.145 nan 8.290 nan 0.000 0.508 163 F N 0.536 120.179 119.950 -0.511 0.000 2.384 163 F HA 0.392 4.919 4.527 -0.000 0.000 0.338 163 F C 1.462 177.337 175.800 0.124 0.000 1.103 163 F CA -0.546 57.372 58.000 -0.137 0.000 1.157 163 F CB 0.883 39.813 39.000 -0.115 0.000 1.167 163 F HN 0.010 nan 8.300 nan 0.000 0.529 164 D N 1.301 121.989 120.400 0.480 0.000 2.317 164 D HA 0.138 4.778 4.640 -0.000 0.000 0.211 164 D C 0.872 177.499 176.300 0.545 0.000 0.966 164 D CA 0.756 55.109 54.000 0.587 0.000 0.876 164 D CB 0.446 41.506 40.800 0.434 0.000 0.927 164 D HN 0.706 nan 8.370 nan 0.000 0.519 165 G N 0.531 109.536 108.800 0.343 0.000 2.428 165 G HA2 0.448 4.407 3.960 -0.000 0.000 0.304 165 G HA3 0.448 4.407 3.960 -0.000 0.000 0.304 165 G C -1.711 173.229 174.900 0.067 0.000 1.303 165 G CA -0.785 44.444 45.100 0.216 0.000 0.825 165 G HN 0.103 nan 8.290 nan 0.000 0.484 166 I N -2.010 118.583 120.570 0.038 0.000 2.608 166 I HA 0.819 4.989 4.170 -0.000 0.000 0.295 166 I C -1.807 174.335 176.117 0.041 0.000 1.049 166 I CA -0.945 60.357 61.300 0.002 0.000 1.063 166 I CB 2.625 40.630 38.000 0.008 0.000 1.248 166 I HN 0.356 nan 8.210 nan 0.000 0.424 167 D N 5.375 125.820 120.400 0.075 0.000 2.492 167 D HA 0.580 5.220 4.640 -0.000 0.000 0.248 167 D C -1.085 175.389 176.300 0.290 0.000 1.101 167 D CA -0.231 53.847 54.000 0.131 0.000 0.840 167 D CB 1.612 42.479 40.800 0.112 0.000 1.209 167 D HN 0.526 nan 8.370 nan 0.000 0.524 168 I N 3.355 124.116 120.570 0.318 0.000 2.385 168 I HA 0.302 4.472 4.170 -0.000 0.000 0.294 168 I C 0.433 176.796 176.117 0.409 0.000 0.988 168 I CA -0.283 61.275 61.300 0.431 0.000 1.265 168 I CB 1.313 39.552 38.000 0.398 0.000 1.388 168 I HN 0.394 nan 8.210 nan 0.000 0.480 169 N N 5.733 124.703 118.700 0.450 0.000 2.746 169 N HA 0.114 4.854 4.740 -0.000 0.000 0.250 169 N C -1.648 173.942 175.510 0.134 0.000 1.146 169 N CA -0.545 52.705 53.050 0.334 0.000 0.828 169 N CB 0.644 39.408 38.487 0.462 0.000 1.158 169 N HN 0.507 nan 8.380 nan 0.000 0.519 170 W N 3.557 124.599 121.300 -0.430 0.000 2.311 170 W HA 0.362 5.022 4.660 -0.000 0.000 0.317 170 W C -0.917 175.301 176.519 -0.502 0.000 1.065 170 W CA -0.791 56.085 57.345 -0.783 0.000 1.364 170 W CB 0.304 28.790 29.460 -1.623 0.000 1.233 170 W HN 0.367 nan 8.180 nan 0.000 0.409 171 E N 5.502 125.573 120.200 -0.216 0.000 2.070 171 E HA 0.310 4.660 4.350 -0.000 0.000 0.261 171 E C -1.487 174.769 176.600 -0.575 0.000 0.926 171 E CA -0.107 55.694 56.400 -0.999 0.000 0.760 171 E CB 0.767 29.814 29.700 -1.090 0.000 1.133 171 E HN 0.249 nan 8.360 nan 0.000 0.420 172 Y N 1.288 121.572 120.300 -0.027 0.000 2.544 172 Y HA 0.328 4.878 4.550 -0.000 0.000 0.342 172 Y C -2.159 173.428 175.900 -0.521 0.000 1.062 172 Y CA -2.960 55.007 58.100 -0.221 0.000 1.023 172 Y CB 2.098 40.496 38.460 -0.104 0.000 1.308 172 Y HN 0.306 nan 8.280 nan 0.000 0.457 173 P HA -0.047 nan 4.420 nan 0.000 0.257 173 P C 0.339 177.455 177.300 -0.307 0.000 1.359 173 P CA 0.449 62.953 63.100 -0.993 0.000 1.239 173 P CB -0.130 30.873 31.700 -1.161 0.000 1.549 174 E N 1.945 122.087 120.200 -0.096 0.000 2.533 174 E HA -0.137 4.213 4.350 -0.000 0.000 0.203 174 E C -0.360 176.230 176.600 -0.016 0.000 1.101 174 E CA 0.321 56.712 56.400 -0.015 0.000 0.894 174 E CB -0.538 29.186 29.700 0.040 0.000 0.843 174 E HN 0.477 nan 8.360 nan 0.000 0.552 175 D N -1.986 118.394 120.400 -0.034 0.000 2.710 175 D HA -0.000 4.640 4.640 -0.000 0.000 0.276 175 D C 0.228 176.515 176.300 -0.021 0.000 1.267 175 D CA -0.713 53.278 54.000 -0.015 0.000 0.772 175 D CB 0.493 41.297 40.800 0.007 0.000 1.299 175 D HN -0.158 nan 8.370 nan 0.000 0.421 176 E N 0.367 120.562 120.200 -0.007 0.000 2.136 176 E HA -0.322 4.028 4.350 -0.000 0.000 0.202 176 E C 1.599 178.204 176.600 0.008 0.000 1.019 176 E CA 2.361 58.760 56.400 -0.001 0.000 0.819 176 E CB 0.031 29.734 29.700 0.005 0.000 0.739 176 E HN 0.399 nan 8.360 nan 0.000 0.458 177 K N 0.267 120.677 120.400 0.017 0.000 2.062 177 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 177 K C 2.156 178.783 176.600 0.045 0.000 1.051 177 K CA 1.814 58.121 56.287 0.033 0.000 0.941 177 K CB -0.255 32.269 32.500 0.039 0.000 0.719 177 K HN 0.238 nan 8.250 nan 0.000 0.440 178 Q N -0.250 119.569 119.800 0.032 0.000 2.124 178 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 178 Q C 2.111 178.050 176.000 -0.101 0.000 0.977 178 Q CA 1.381 57.199 55.803 0.025 0.000 0.850 178 Q CB -0.237 28.488 28.738 -0.023 0.000 0.901 178 Q HN 0.471 nan 8.270 nan 0.000 0.429 179 A N 1.536 124.304 122.820 -0.087 0.000 1.865 179 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 179 A C 1.789 179.391 177.584 0.029 0.000 1.191 179 A CA 1.915 53.924 52.037 -0.046 0.000 0.623 179 A CB -0.680 18.305 19.000 -0.024 0.000 0.826 179 A HN 0.295 nan 8.150 nan 0.000 0.444 180 N N 0.409 119.130 118.700 0.033 0.000 2.120 180 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 180 N C 1.209 176.766 175.510 0.078 0.000 1.024 180 N CA 1.600 54.681 53.050 0.051 0.000 0.852 180 N CB -0.303 38.210 38.487 0.043 0.000 1.003 180 N HN 0.455 nan 8.380 nan 0.000 0.424 181 D N -0.571 119.892 120.400 0.106 0.000 2.219 181 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 181 D C 1.500 177.941 176.300 0.235 0.000 0.970 181 D CA 0.473 54.564 54.000 0.151 0.000 0.851 181 D CB -0.246 40.673 40.800 0.199 0.000 0.943 181 D HN 0.208 nan 8.370 nan 0.000 0.488 182 F N 1.525 121.481 119.950 0.010 0.000 2.325 182 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 182 F C 2.041 177.808 175.800 -0.055 0.000 1.090 182 F CA 0.235 58.221 58.000 -0.023 0.000 1.392 182 F CB -0.415 38.442 39.000 -0.238 0.000 1.053 182 F HN -0.233 nan 8.300 nan 0.000 0.521 183 V N 0.509 120.449 119.914 0.042 0.000 2.270 183 V HA -0.306 3.814 4.120 -0.000 0.000 0.245 183 V C 2.632 178.660 176.094 -0.110 0.000 1.043 183 V CA 1.786 64.059 62.300 -0.045 0.000 1.014 183 V CB -0.811 31.037 31.823 0.043 0.000 0.645 183 V HN 0.255 nan 8.190 nan 0.000 0.447 184 L N -0.802 120.402 121.223 -0.031 0.000 2.083 184 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 184 L C 2.479 179.302 176.870 -0.078 0.000 1.083 184 L CA 1.295 56.097 54.840 -0.062 0.000 0.752 184 L CB -0.601 41.461 42.059 0.005 0.000 0.899 184 L HN 0.345 nan 8.230 nan 0.000 0.433 185 L N -0.468 120.751 121.223 -0.006 0.000 2.017 185 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 185 L C 2.350 179.182 176.870 -0.063 0.000 1.073 185 L CA 1.567 56.395 54.840 -0.021 0.000 0.745 185 L CB -0.338 41.724 42.059 0.004 0.000 0.894 185 L HN 0.051 nan 8.230 nan 0.000 0.432 186 L N -0.065 121.084 121.223 -0.123 0.000 2.046 186 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 186 L C 2.558 179.192 176.870 -0.393 0.000 1.077 186 L CA 1.829 56.547 54.840 -0.203 0.000 0.747 186 L CB -1.091 40.797 42.059 -0.285 0.000 0.896 186 L HN 0.371 nan 8.230 nan 0.000 0.432 187 K N -0.653 119.282 120.400 -0.774 0.000 2.044 187 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 187 K C 2.013 178.411 176.600 -0.338 0.000 1.049 187 K CA 1.615 57.295 56.287 -1.012 0.000 0.927 187 K CB -0.107 31.850 32.500 -0.904 0.000 0.713 187 K HN 0.290 nan 8.250 nan 0.000 0.443 188 A N 0.825 123.540 122.820 -0.175 0.000 1.858 188 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 188 A C 2.485 180.084 177.584 0.026 0.000 1.190 188 A CA 1.729 53.747 52.037 -0.032 0.000 0.617 188 A CB -1.112 17.899 19.000 0.020 0.000 0.827 188 A HN 0.592 nan 8.150 nan 0.000 0.443 189 C N -1.247 118.086 119.300 0.054 0.000 2.429 189 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 189 C C 2.851 177.891 174.990 0.083 0.000 1.262 189 C CA 1.438 60.524 59.018 0.113 0.000 1.733 189 C CB -1.215 26.631 27.740 0.177 0.000 2.010 189 C HN 0.769 nan 8.230 nan 0.000 0.483 190 R N 1.661 122.189 120.500 0.048 0.000 2.070 190 R HA -0.108 4.232 4.340 -0.000 0.000 0.233 190 R C 1.935 178.305 176.300 0.116 0.000 1.137 190 R CA 1.911 58.072 56.100 0.102 0.000 0.945 190 R CB -0.737 29.653 30.300 0.151 0.000 0.845 190 R HN 0.576 nan 8.270 nan 0.000 0.430 191 E N -0.130 120.119 120.200 0.082 0.000 2.118 191 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 191 E C 1.919 178.583 176.600 0.107 0.000 0.992 191 E CA 1.358 57.814 56.400 0.093 0.000 0.804 191 E CB -0.220 29.517 29.700 0.062 0.000 0.741 191 E HN 0.532 nan 8.360 nan 0.000 0.458 192 A N 0.980 123.858 122.820 0.097 0.000 1.841 192 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 192 A C 2.120 179.786 177.584 0.137 0.000 1.195 192 A CA 1.112 53.210 52.037 0.101 0.000 0.611 192 A CB -0.591 18.453 19.000 0.074 0.000 0.835 192 A HN 0.108 nan 8.150 nan 0.000 0.443 193 L N 0.188 121.496 121.223 0.141 0.000 2.131 193 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 193 L C 1.888 178.948 176.870 0.316 0.000 1.092 193 L CA 1.940 56.904 54.840 0.205 0.000 0.759 193 L CB -0.706 41.480 42.059 0.213 0.000 0.903 193 L HN 0.330 nan 8.230 nan 0.000 0.435 194 D N -0.607 119.935 120.400 0.238 0.000 2.097 194 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 194 D C 2.276 178.703 176.300 0.211 0.000 0.989 194 D CA 1.426 55.556 54.000 0.217 0.000 0.827 194 D CB -0.198 40.699 40.800 0.161 0.000 0.966 194 D HN 0.303 nan 8.370 nan 0.000 0.456 195 A N -0.080 122.854 122.820 0.190 0.000 1.908 195 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 195 A C 2.211 179.930 177.584 0.225 0.000 1.181 195 A CA 1.443 53.581 52.037 0.169 0.000 0.627 195 A CB -1.155 17.933 19.000 0.146 0.000 0.818 195 A HN 0.401 nan 8.150 nan 0.000 0.445 196 Y N 1.073 121.468 120.300 0.158 0.000 2.181 196 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 196 Y C 2.801 178.898 175.900 0.329 0.000 1.146 196 Y CA 1.919 60.145 58.100 0.210 0.000 1.164 196 Y CB -0.145 38.373 38.460 0.097 0.000 0.982 196 Y HN 0.335 nan 8.280 nan 0.000 0.515 197 S N 0.382 116.314 115.700 0.387 0.000 2.370 197 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 197 S C 2.229 176.907 174.600 0.130 0.000 1.033 197 S CA 1.017 59.380 58.200 0.272 0.000 1.011 197 S CB -0.799 62.546 63.200 0.242 0.000 0.852 197 S HN 0.641 nan 8.310 nan 0.000 0.457 198 A N 1.992 124.879 122.820 0.112 0.000 1.883 198 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 198 A C 2.002 179.578 177.584 -0.014 0.000 1.186 198 A CA 1.603 53.670 52.037 0.050 0.000 0.624 198 A CB -0.503 18.532 19.000 0.059 0.000 0.822 198 A HN 0.488 nan 8.150 nan 0.000 0.444 199 K N -1.227 119.148 120.400 -0.041 0.000 2.360 199 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 199 K C -0.261 176.015 176.600 -0.541 0.000 1.046 199 K CA 1.162 57.304 56.287 -0.242 0.000 0.945 199 K CB -0.151 32.197 32.500 -0.253 0.000 0.750 199 K HN 0.708 nan 8.250 nan 0.000 0.464 200 H N -1.267 117.698 119.070 -0.175 0.000 2.439 200 H HA 0.161 4.717 4.556 -0.000 0.000 0.230 200 H C -2.204 173.075 175.328 -0.082 0.000 1.420 200 H CA -1.680 54.275 56.048 -0.156 0.000 1.305 200 H CB 0.908 30.517 29.762 -0.255 0.000 1.667 200 H HN -0.017 nan 8.280 nan 0.000 0.515 201 P HA -0.154 nan 4.420 nan 0.000 0.217 201 P C 0.424 177.724 177.300 -0.000 0.000 1.148 201 P CA 1.271 64.370 63.100 -0.002 0.000 0.828 201 P CB 0.234 31.923 31.700 -0.018 0.000 0.783 202 N N -1.090 117.611 118.700 0.001 0.000 2.501 202 N HA 0.091 4.831 4.740 -0.000 0.000 0.195 202 N C 0.993 176.500 175.510 -0.006 0.000 1.213 202 N CA 0.012 53.060 53.050 -0.003 0.000 0.864 202 N CB -0.039 38.447 38.487 -0.002 0.000 0.999 202 N HN 0.165 nan 8.380 nan 0.000 0.454 203 G N -0.322 108.478 108.800 -0.001 0.000 3.075 203 G HA2 0.407 4.367 3.960 -0.000 0.000 0.253 203 G HA3 0.407 4.367 3.960 -0.000 0.000 0.253 203 G C -0.642 174.200 174.900 -0.097 0.000 1.353 203 G CA -0.591 44.493 45.100 -0.027 0.000 1.051 203 G HN -0.021 nan 8.290 nan 0.000 0.553 204 K N 0.290 120.562 120.400 -0.214 0.000 2.095 204 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 204 K C -0.278 175.909 176.600 -0.687 0.000 0.977 204 K CA -0.733 55.326 56.287 -0.380 0.000 0.900 204 K CB 1.190 33.460 32.500 -0.384 0.000 1.060 204 K HN 0.142 nan 8.250 nan 0.000 0.449 205 K N 1.352 121.467 120.400 -0.475 0.000 2.126 205 K HA 0.317 4.637 4.320 -0.000 0.000 0.257 205 K C -0.213 176.017 176.600 -0.618 0.000 1.007 205 K CA -0.017 56.042 56.287 -0.380 0.000 0.928 205 K CB 0.361 32.799 32.500 -0.104 0.000 1.013 205 K HN 0.364 nan 8.250 nan 0.000 0.473 206 F N 0.860 120.896 119.950 0.143 0.000 2.507 206 F HA 0.300 4.827 4.527 -0.000 0.000 0.327 206 F C 0.101 175.972 175.800 0.119 0.000 1.068 206 F CA -1.306 56.783 58.000 0.148 0.000 0.965 206 F CB 0.957 40.055 39.000 0.164 0.000 1.192 206 F HN -0.014 nan 8.300 nan 0.000 0.476 207 L N 2.897 124.294 121.223 0.291 0.000 2.357 207 L HA 0.472 4.812 4.340 -0.000 0.000 0.273 207 L C -0.565 176.352 176.870 0.079 0.000 1.080 207 L CA -0.678 54.251 54.840 0.149 0.000 0.803 207 L CB 0.967 43.101 42.059 0.125 0.000 1.174 207 L HN 0.449 nan 8.230 nan 0.000 0.443 208 L N 2.719 123.935 121.223 -0.013 0.000 2.376 208 L HA 0.730 5.070 4.340 -0.000 0.000 0.275 208 L C -0.099 176.652 176.870 -0.199 0.000 0.987 208 L CA 0.135 54.947 54.840 -0.045 0.000 0.828 208 L CB 1.675 43.739 42.059 0.009 0.000 1.249 208 L HN 0.864 nan 8.230 nan 0.000 0.409 209 T N 2.827 117.242 114.554 -0.232 0.000 2.887 209 T HA 0.850 5.200 4.350 -0.000 0.000 0.292 209 T C -0.398 174.204 174.700 -0.163 0.000 1.087 209 T CA -0.681 61.199 62.100 -0.367 0.000 1.009 209 T CB 1.668 70.134 68.868 -0.671 0.000 1.203 209 T HN 0.770 nan 8.240 nan 0.000 0.518 210 I N -1.763 118.724 120.570 -0.139 0.000 2.802 210 I HA 0.851 5.021 4.170 -0.000 0.000 0.298 210 I C -0.659 175.574 176.117 0.194 0.000 1.176 210 I CA -1.820 59.515 61.300 0.059 0.000 1.025 210 I CB 1.954 39.952 38.000 -0.003 0.000 1.243 210 I HN 0.921 nan 8.210 nan 0.000 0.424 211 A N 3.604 126.625 122.820 0.335 0.000 2.269 211 A HA 0.701 5.021 4.320 -0.000 0.000 0.302 211 A C 0.150 177.971 177.584 0.395 0.000 1.266 211 A CA -0.207 52.077 52.037 0.411 0.000 0.894 211 A CB 0.117 19.421 19.000 0.507 0.000 1.147 211 A HN 0.897 nan 8.150 nan 0.000 0.537 212 S N 2.764 118.718 115.700 0.423 0.000 2.621 212 S HA 0.807 5.277 4.470 -0.000 0.000 0.302 212 S C -3.019 171.841 174.600 0.433 0.000 1.093 212 S CA -1.752 56.754 58.200 0.510 0.000 1.017 212 S CB 1.732 65.397 63.200 0.775 0.000 1.077 212 S HN 0.498 nan 8.310 nan 0.000 0.517 213 P HA 0.279 nan 4.420 nan 0.000 0.281 213 P C 0.307 177.817 177.300 0.350 0.000 1.286 213 P CA -0.306 63.010 63.100 0.360 0.000 0.772 213 P CB 1.057 32.863 31.700 0.177 0.000 0.862 214 A N 3.982 126.931 122.820 0.214 0.000 2.119 214 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 214 A C 1.378 179.107 177.584 0.241 0.000 1.153 214 A CA 0.726 52.901 52.037 0.230 0.000 0.692 214 A CB -0.824 18.322 19.000 0.243 0.000 0.799 214 A HN 0.592 nan 8.150 nan 0.000 0.458 215 G N 0.035 108.821 108.800 -0.023 0.000 2.364 215 G HA2 0.410 4.370 3.960 -0.000 0.000 0.267 215 G HA3 0.410 4.370 3.960 -0.000 0.000 0.267 215 G C -1.521 173.102 174.900 -0.461 0.000 1.233 215 G CA -0.856 44.126 45.100 -0.196 0.000 0.885 215 G HN 0.089 nan 8.290 nan 0.000 0.490 216 P HA -0.143 nan 4.420 nan 0.000 0.215 216 P C 1.780 178.714 177.300 -0.611 0.000 1.157 216 P CA 1.064 63.566 63.100 -0.997 0.000 0.868 216 P CB 0.257 31.728 31.700 -0.381 0.000 0.788 217 Q N -1.092 118.536 119.800 -0.286 0.000 2.297 217 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 217 Q C 1.589 177.456 176.000 -0.222 0.000 0.981 217 Q CA 1.351 57.040 55.803 -0.190 0.000 0.876 217 Q CB -0.455 28.231 28.738 -0.087 0.000 0.921 217 Q HN 0.451 nan 8.270 nan 0.000 0.446 218 N N -1.163 117.344 118.700 -0.323 0.000 2.414 218 N HA -0.077 4.663 4.740 -0.000 0.000 0.189 218 N C 1.483 176.912 175.510 -0.136 0.000 1.039 218 N CA 0.634 53.504 53.050 -0.300 0.000 0.889 218 N CB -0.023 38.092 38.487 -0.620 0.000 1.085 218 N HN 0.309 nan 8.380 nan 0.000 0.442 219 Y N 0.158 120.445 120.300 -0.022 0.000 2.483 219 Y HA 0.140 4.690 4.550 -0.000 0.000 0.291 219 Y C 1.320 177.215 175.900 -0.008 0.000 1.143 219 Y CA 0.435 58.561 58.100 0.043 0.000 1.289 219 Y CB -0.423 38.142 38.460 0.176 0.000 0.983 219 Y HN -0.004 nan 8.280 nan 0.000 0.556 220 N N 1.202 119.907 118.700 0.007 0.000 2.512 220 N HA -0.087 4.653 4.740 -0.000 0.000 0.183 220 N C 1.097 176.619 175.510 0.019 0.000 1.073 220 N CA 0.917 53.993 53.050 0.044 0.000 0.911 220 N CB -0.068 38.387 38.487 -0.054 0.000 0.964 220 N HN 0.602 nan 8.380 nan 0.000 0.447 221 K N 0.030 120.430 120.400 -0.000 0.000 2.323 221 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 221 K C 0.543 177.148 176.600 0.009 0.000 1.043 221 K CA 0.051 56.334 56.287 -0.008 0.000 0.997 221 K CB 0.498 32.978 32.500 -0.033 0.000 0.807 221 K HN 0.105 nan 8.250 nan 0.000 0.497 222 L N 1.859 123.106 121.223 0.040 0.000 2.426 222 L HA 0.063 4.403 4.340 -0.000 0.000 0.271 222 L C 0.433 177.320 176.870 0.028 0.000 1.169 222 L CA -0.206 54.665 54.840 0.051 0.000 0.836 222 L CB 0.263 42.387 42.059 0.109 0.000 1.112 222 L HN -0.189 nan 8.230 nan 0.000 0.465 223 K N 2.921 123.337 120.400 0.026 0.000 2.737 223 K HA 0.152 4.472 4.320 -0.000 0.000 0.251 223 K C 1.139 177.759 176.600 0.033 0.000 1.280 223 K CA -0.006 56.292 56.287 0.019 0.000 1.219 223 K CB -0.331 32.183 32.500 0.024 0.000 1.587 223 K HN 0.504 nan 8.250 nan 0.000 0.279 224 L N -0.070 121.161 121.223 0.013 0.000 1.991 224 L HA -0.361 3.979 4.340 -0.000 0.000 0.221 224 L C 2.229 179.148 176.870 0.082 0.000 1.079 224 L CA 1.920 56.777 54.840 0.029 0.000 0.778 224 L CB -0.674 41.183 42.059 -0.336 0.000 0.893 224 L HN 0.526 nan 8.230 nan 0.000 0.437 225 A N -1.063 121.748 122.820 -0.015 0.000 1.940 225 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 225 A C 2.262 179.860 177.584 0.023 0.000 1.176 225 A CA 1.614 53.649 52.037 -0.002 0.000 0.631 225 A CB -0.401 18.580 19.000 -0.032 0.000 0.814 225 A HN 0.396 nan 8.150 nan 0.000 0.446 226 E N -0.278 119.938 120.200 0.028 0.000 2.047 226 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 226 E C 2.099 178.725 176.600 0.043 0.000 0.987 226 E CA 1.321 57.736 56.400 0.025 0.000 0.799 226 E CB -0.346 29.389 29.700 0.058 0.000 0.752 226 E HN 0.720 nan 8.360 nan 0.000 0.449 227 M N 0.433 120.085 119.600 0.088 0.000 2.149 227 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 227 M C 1.926 178.252 176.300 0.044 0.000 1.064 227 M CA 1.648 56.979 55.300 0.052 0.000 1.102 227 M CB -0.289 32.234 32.600 -0.129 0.000 1.369 227 M HN -0.055 nan 8.290 nan 0.000 0.408 228 D N 0.632 121.164 120.400 0.220 0.000 2.182 228 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 228 D C 1.657 177.979 176.300 0.036 0.000 0.986 228 D CA 1.284 55.468 54.000 0.307 0.000 0.847 228 D CB 0.080 41.103 40.800 0.371 0.000 0.942 228 D HN 0.260 nan 8.370 nan 0.000 0.467 229 K N -1.087 119.220 120.400 -0.155 0.000 2.211 229 K HA -0.179 4.140 4.320 -0.000 0.000 0.204 229 K C 1.422 177.749 176.600 -0.454 0.000 1.047 229 K CA 1.106 57.180 56.287 -0.356 0.000 0.935 229 K CB -0.175 31.984 32.500 -0.567 0.000 0.728 229 K HN 0.430 nan 8.250 nan 0.000 0.452 230 Y N 0.118 120.400 120.300 -0.030 0.000 2.497 230 Y HA 0.171 4.721 4.550 0.000 0.000 0.265 230 Y C 0.687 176.540 175.900 -0.078 0.000 1.111 230 Y CA -0.486 57.584 58.100 -0.051 0.000 1.288 230 Y CB 0.456 38.866 38.460 -0.083 0.000 1.082 230 Y HN -0.147 nan 8.280 nan 0.000 0.536 231 L N 0.329 121.544 121.223 -0.014 0.000 2.307 231 L HA 0.189 4.529 4.340 -0.000 0.000 0.282 231 L C 0.302 177.157 176.870 -0.024 0.000 1.051 231 L CA -0.194 54.576 54.840 -0.117 0.000 0.804 231 L CB 1.418 43.234 42.059 -0.406 0.000 1.197 231 L HN 0.060 nan 8.230 nan 0.000 0.431 232 D N 1.535 121.902 120.400 -0.055 0.000 2.084 232 D HA -0.025 4.615 4.640 -0.000 0.000 0.196 232 D C -0.398 176.045 176.300 0.238 0.000 0.985 232 D CA 1.955 55.991 54.000 0.060 0.000 0.826 232 D CB 0.212 41.004 40.800 -0.013 0.000 0.978 232 D HN 0.379 nan 8.370 nan 0.000 0.456 233 F N -3.443 116.542 119.950 0.058 0.000 2.779 233 F HA 0.589 5.116 4.527 0.000 0.000 0.316 233 F C -2.021 173.876 175.800 0.162 0.000 1.164 233 F CA -1.632 56.471 58.000 0.172 0.000 0.924 233 F CB 0.667 39.735 39.000 0.114 0.000 1.348 233 F HN -0.316 nan 8.300 nan 0.000 0.467 234 W N 1.386 122.882 121.300 0.327 0.000 2.656 234 W HA 0.526 5.186 4.660 -0.000 0.000 0.327 234 W C -0.951 175.753 176.519 0.310 0.000 1.041 234 W CA -0.808 56.686 57.345 0.248 0.000 1.229 234 W CB 1.596 31.212 29.460 0.260 0.000 1.397 234 W HN 0.325 nan 8.180 nan 0.000 0.479 235 N N 3.810 122.802 118.700 0.487 0.000 2.527 235 N HA 0.192 4.932 4.740 -0.000 0.000 0.236 235 N C -1.129 174.561 175.510 0.301 0.000 0.999 235 N CA -0.591 52.694 53.050 0.391 0.000 0.935 235 N CB 1.542 40.274 38.487 0.409 0.000 1.132 235 N HN 0.321 nan 8.380 nan 0.000 0.511 236 L N 2.929 124.251 121.223 0.165 0.000 2.369 236 L HA 0.224 4.564 4.340 -0.000 0.000 0.279 236 L C 0.458 177.283 176.870 -0.076 0.000 1.108 236 L CA 0.193 55.047 54.840 0.022 0.000 0.852 236 L CB 0.276 42.229 42.059 -0.177 0.000 1.169 236 L HN 0.414 nan 8.230 nan 0.000 0.452 237 M N 6.348 125.882 119.600 -0.110 0.000 2.821 237 M HA 0.195 4.675 4.480 -0.000 0.000 0.305 237 M C 0.480 176.391 176.300 -0.648 0.000 1.466 237 M CA 0.075 55.042 55.300 -0.555 0.000 1.526 237 M CB 0.070 32.533 32.600 -0.227 0.000 1.321 237 M HN 0.767 nan 8.290 nan 0.000 0.492 238 A N 4.804 127.191 122.820 -0.723 0.000 3.215 238 A HA 0.513 4.833 4.320 -0.000 0.000 0.269 238 A C -0.926 176.202 177.584 -0.761 0.000 1.517 238 A CA -0.374 51.441 52.037 -0.372 0.000 1.221 238 A CB -0.558 18.357 19.000 -0.142 0.000 1.160 238 A HN 0.763 nan 8.150 nan 0.000 0.620 239 Y N -3.899 115.984 120.300 -0.695 0.000 2.788 239 Y HA 0.466 5.016 4.550 -0.000 0.000 0.335 239 Y C -0.378 175.262 175.900 -0.433 0.000 1.287 239 Y CA -2.018 55.653 58.100 -0.716 0.000 1.068 239 Y CB 0.096 38.420 38.460 -0.226 0.000 1.340 239 Y HN 0.244 nan 8.280 nan 0.000 0.449 240 D N 0.407 120.885 120.400 0.130 0.000 2.689 240 D HA -0.187 4.453 4.640 -0.000 0.000 0.237 240 D C 0.129 176.716 176.300 0.477 0.000 1.148 240 D CA 0.931 55.139 54.000 0.347 0.000 0.656 240 D CB -0.855 40.126 40.800 0.302 0.000 1.050 240 D HN 0.425 nan 8.370 nan 0.000 0.426 241 F N 0.375 120.498 119.950 0.288 0.000 2.335 241 F HA 0.002 4.529 4.527 -0.000 0.000 0.296 241 F C 1.946 178.010 175.800 0.440 0.000 1.091 241 F CA 0.405 58.565 58.000 0.267 0.000 1.399 241 F CB -0.237 38.954 39.000 0.317 0.000 1.067 241 F HN -0.025 nan 8.300 nan 0.000 0.520 242 S N -1.383 114.582 115.700 0.441 0.000 2.599 242 S HA 0.907 5.377 4.470 -0.000 0.000 0.294 242 S C -0.152 174.190 174.600 -0.431 0.000 1.094 242 S CA -0.228 58.023 58.200 0.085 0.000 0.931 242 S CB 2.462 65.735 63.200 0.121 0.000 1.093 242 S HN 0.393 nan 8.310 nan 0.000 0.488 243 G N 0.365 108.494 108.800 -1.118 0.000 2.325 243 G HA2 0.387 4.347 3.960 -0.000 0.000 0.295 243 G HA3 0.387 4.347 3.960 -0.000 0.000 0.295 243 G C 0.454 174.810 174.900 -0.906 0.000 1.274 243 G CA 0.031 44.339 45.100 -1.320 0.000 0.857 243 G HN 1.366 nan 8.290 nan 0.000 0.499 244 S N -1.023 114.491 115.700 -0.309 0.000 2.407 244 S HA -0.230 4.240 4.470 -0.000 0.000 0.235 244 S C 2.015 176.839 174.600 0.372 0.000 1.036 244 S CA 2.461 60.802 58.200 0.235 0.000 1.013 244 S CB -0.893 62.475 63.200 0.279 0.000 0.820 244 S HN 1.306 nan 8.310 nan 0.000 0.476 245 W N 1.847 123.298 121.300 0.253 0.000 2.632 245 W HA 0.341 5.001 4.660 0.000 0.000 0.248 245 W C -0.167 176.510 176.519 0.263 0.000 1.259 245 W CA -0.119 57.356 57.345 0.216 0.000 1.288 245 W CB -0.560 28.994 29.460 0.157 0.000 1.136 245 W HN 0.011 nan 8.180 nan 0.000 0.640 246 D N 0.641 121.133 120.400 0.153 0.000 2.437 246 D HA 0.170 4.810 4.640 -0.000 0.000 0.259 246 D C 0.692 177.193 176.300 0.335 0.000 1.118 246 D CA -0.470 53.649 54.000 0.199 0.000 1.017 246 D CB 1.404 42.210 40.800 0.011 0.000 1.120 246 D HN -0.079 nan 8.370 nan 0.000 0.541 247 K N -0.633 119.894 120.400 0.212 0.000 2.370 247 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 247 K C -0.218 176.468 176.600 0.144 0.000 1.070 247 K CA 0.074 56.406 56.287 0.075 0.000 0.998 247 K CB 1.040 33.545 32.500 0.008 0.000 0.911 247 K HN 0.034 nan 8.250 nan 0.000 0.533 248 V N 1.791 121.816 119.914 0.185 0.000 2.680 248 V HA 0.166 4.286 4.120 -0.000 0.000 0.309 248 V C -0.503 175.450 176.094 -0.234 0.000 1.052 248 V CA -0.957 61.372 62.300 0.047 0.000 0.908 248 V CB 1.942 33.736 31.823 -0.049 0.000 1.001 248 V HN 0.259 nan 8.190 nan 0.000 0.431 249 S N 3.193 118.572 115.700 -0.536 0.000 2.549 249 S HA 0.657 5.127 4.470 -0.000 0.000 0.283 249 S C 0.170 174.197 174.600 -0.955 0.000 1.320 249 S CA 0.033 57.396 58.200 -1.394 0.000 1.058 249 S CB 1.197 63.676 63.200 -1.201 0.000 0.882 249 S HN 1.239 nan 8.310 nan 0.000 0.498 250 G N 0.689 108.914 108.800 -0.960 0.000 2.733 250 G HA2 0.556 4.516 3.960 -0.000 0.000 0.288 250 G HA3 0.556 4.516 3.960 -0.000 0.000 0.288 250 G C -1.699 173.018 174.900 -0.306 0.000 1.373 250 G CA -1.055 43.760 45.100 -0.474 0.000 0.895 250 G HN 0.826 nan 8.290 nan 0.000 0.479 251 H N 0.412 119.490 119.070 0.013 0.000 2.742 251 H HA 0.246 4.802 4.556 -0.000 0.000 0.302 251 H C 1.436 176.892 175.328 0.214 0.000 1.069 251 H CA -0.211 55.906 56.048 0.114 0.000 1.446 251 H CB 1.721 31.558 29.762 0.126 0.000 1.462 251 H HN 0.516 nan 8.280 nan 0.000 0.499 252 M N 1.347 121.116 119.600 0.282 0.000 2.506 252 M HA 0.077 4.557 4.480 -0.000 0.000 0.260 252 M C 0.143 176.402 176.300 -0.068 0.000 1.104 252 M CA 0.907 56.332 55.300 0.208 0.000 1.112 252 M CB 0.670 33.359 32.600 0.148 0.000 1.401 252 M HN 0.319 nan 8.290 nan 0.000 0.473 253 S N 0.063 115.736 115.700 -0.045 0.000 2.801 253 S HA 0.282 4.752 4.470 -0.000 0.000 0.236 253 S C -0.616 174.013 174.600 0.048 0.000 0.852 253 S CA -1.024 56.975 58.200 -0.335 0.000 1.089 253 S CB -1.315 61.723 63.200 -0.269 0.000 1.376 253 S HN 0.629 nan 8.310 nan 0.000 0.470 254 N N 0.736 119.612 118.700 0.292 0.000 2.503 254 N HA 0.234 4.973 4.740 -0.000 0.000 0.267 254 N C 0.940 176.476 175.510 0.044 0.000 1.214 254 N CA -0.509 52.612 53.050 0.118 0.000 0.959 254 N CB 1.168 39.711 38.487 0.093 0.000 1.142 254 N HN 0.020 nan 8.380 nan 0.000 0.455 255 V N 0.412 120.210 119.914 -0.193 0.000 2.346 255 V HA 0.075 4.195 4.120 -0.000 0.000 0.244 255 V C 0.456 176.201 176.094 -0.581 0.000 1.037 255 V CA 1.198 63.167 62.300 -0.552 0.000 1.029 255 V CB -0.628 30.665 31.823 -0.884 0.000 0.663 255 V HN 0.552 nan 8.190 nan 0.000 0.454 256 F N -0.521 119.372 119.950 -0.094 0.000 2.538 256 F HA 0.535 5.062 4.527 -0.000 0.000 0.325 256 F C -2.463 173.313 175.800 -0.040 0.000 1.066 256 F CA -2.801 55.161 58.000 -0.063 0.000 0.946 256 F CB 1.367 40.340 39.000 -0.046 0.000 1.199 256 F HN -0.127 nan 8.300 nan 0.000 0.473 257 P HA -0.003 nan 4.420 nan 0.000 0.268 257 P C -0.691 176.653 177.300 0.074 0.000 1.204 257 P CA -0.103 63.048 63.100 0.085 0.000 0.768 257 P CB 0.894 32.624 31.700 0.049 0.000 0.842 258 S N 1.619 117.355 115.700 0.060 0.000 2.416 258 S HA 0.099 4.569 4.470 -0.000 0.000 0.302 258 S C 1.373 175.986 174.600 0.022 0.000 1.120 258 S CA -0.192 58.037 58.200 0.049 0.000 1.067 258 S CB -0.710 62.538 63.200 0.080 0.000 1.057 258 S HN 0.504 nan 8.310 nan 0.000 0.518 259 T N 1.612 116.171 114.554 0.008 0.000 2.915 259 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 259 T C 2.008 176.705 174.700 -0.005 0.000 1.071 259 T CA 1.557 63.654 62.100 -0.004 0.000 1.132 259 T CB -0.824 68.035 68.868 -0.014 0.000 0.878 259 T HN 0.715 nan 8.240 nan 0.000 0.479 260 T N -0.363 114.191 114.554 -0.000 0.000 2.851 260 T HA 0.077 4.427 4.350 -0.000 0.000 0.262 260 T C 1.210 175.910 174.700 0.001 0.000 1.043 260 T CA 0.648 62.748 62.100 -0.001 0.000 1.140 260 T CB -0.208 68.662 68.868 0.003 0.000 0.872 260 T HN 0.414 nan 8.240 nan 0.000 0.446 261 K N 1.670 122.077 120.400 0.011 0.000 2.877 261 K HA 0.351 4.671 4.320 -0.000 0.000 0.176 261 K C -2.390 174.211 176.600 0.002 0.000 1.075 261 K CA -2.177 54.113 56.287 0.005 0.000 0.939 261 K CB 1.248 33.760 32.500 0.019 0.000 1.237 261 K HN 0.019 nan 8.250 nan 0.000 0.607 262 P HA -0.268 nan 4.420 nan 0.000 0.217 262 P C 0.890 178.168 177.300 -0.036 0.000 1.151 262 P CA 1.242 64.329 63.100 -0.022 0.000 0.849 262 P CB 0.227 31.908 31.700 -0.032 0.000 0.787 263 E N 0.017 120.190 120.200 -0.045 0.000 2.268 263 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 263 E C 1.584 178.134 176.600 -0.083 0.000 0.995 263 E CA 1.750 58.111 56.400 -0.065 0.000 0.836 263 E CB -1.178 28.482 29.700 -0.067 0.000 0.763 263 E HN 0.351 nan 8.360 nan 0.000 0.491 264 S N 0.539 116.199 115.700 -0.066 0.000 2.562 264 S HA -0.000 4.470 4.470 -0.000 0.000 0.221 264 S C 0.969 175.586 174.600 0.029 0.000 0.975 264 S CA 0.433 58.569 58.200 -0.107 0.000 0.918 264 S CB -0.427 62.710 63.200 -0.106 0.000 0.772 264 S HN 0.292 nan 8.310 nan 0.000 0.531 265 T N -0.597 113.994 114.554 0.062 0.000 3.305 265 T HA 0.445 4.795 4.350 -0.000 0.000 0.348 265 T C -1.904 172.789 174.700 -0.013 0.000 1.394 265 T CA -1.346 60.820 62.100 0.109 0.000 1.549 265 T CB 1.427 70.374 68.868 0.133 0.000 0.962 265 T HN -0.005 nan 8.240 nan 0.000 0.609 266 P HA 0.026 nan 4.420 nan 0.000 0.219 266 P C -0.173 176.690 177.300 -0.729 0.000 1.146 266 P CA 0.721 63.623 63.100 -0.329 0.000 0.808 266 P CB 0.052 31.622 31.700 -0.216 0.000 0.779 267 F N -0.835 119.018 119.950 -0.160 0.000 2.790 267 F HA 0.519 5.046 4.527 -0.000 0.000 0.337 267 F C 0.170 175.670 175.800 -0.501 0.000 1.163 267 F CA -0.505 57.218 58.000 -0.462 0.000 0.997 267 F CB 1.463 39.896 39.000 -0.945 0.000 1.437 267 F HN -0.271 nan 8.300 nan 0.000 0.512 268 S N -1.479 113.949 115.700 -0.453 0.000 2.556 268 S HA 0.287 4.757 4.470 -0.000 0.000 0.280 268 S C -0.444 174.043 174.600 -0.188 0.000 1.141 268 S CA -0.543 57.532 58.200 -0.209 0.000 0.883 268 S CB 1.129 64.276 63.200 -0.089 0.000 1.103 268 S HN 0.454 nan 8.310 nan 0.000 0.453 269 S N 1.589 117.255 115.700 -0.057 0.000 2.359 269 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 269 S C 1.384 175.855 174.600 -0.214 0.000 1.039 269 S CA 2.058 60.184 58.200 -0.124 0.000 1.042 269 S CB -0.853 62.156 63.200 -0.318 0.000 0.915 269 S HN 0.936 nan 8.310 nan 0.000 0.439 270 D N 0.980 121.186 120.400 -0.325 0.000 2.158 270 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 270 D C 1.913 178.204 176.300 -0.015 0.000 0.995 270 D CA 1.331 55.230 54.000 -0.169 0.000 0.846 270 D CB -0.095 40.591 40.800 -0.190 0.000 0.941 270 D HN 0.191 nan 8.370 nan 0.000 0.456 271 K N 0.563 120.958 120.400 -0.009 0.000 2.032 271 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 271 K C 1.793 178.428 176.600 0.058 0.000 1.048 271 K CA 1.714 58.032 56.287 0.051 0.000 0.927 271 K CB -0.821 31.713 32.500 0.057 0.000 0.712 271 K HN 0.136 nan 8.250 nan 0.000 0.441 272 A N 0.191 123.014 122.820 0.005 0.000 1.858 272 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 272 A C 2.386 179.758 177.584 -0.354 0.000 1.190 272 A CA 2.015 53.939 52.037 -0.188 0.000 0.617 272 A CB -0.952 17.929 19.000 -0.198 0.000 0.827 272 A HN 0.130 nan 8.150 nan 0.000 0.443 273 V N 1.702 121.468 119.914 -0.247 0.000 2.255 273 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 273 V C 2.642 178.697 176.094 -0.064 0.000 1.051 273 V CA 2.567 64.760 62.300 -0.179 0.000 1.018 273 V CB -0.941 30.879 31.823 -0.006 0.000 0.641 273 V HN 0.866 nan 8.190 nan 0.000 0.445 274 K N -0.070 120.328 120.400 -0.003 0.000 2.147 274 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 274 K C 1.628 178.232 176.600 0.005 0.000 1.049 274 K CA 2.006 58.304 56.287 0.020 0.000 0.936 274 K CB -0.489 32.044 32.500 0.055 0.000 0.722 274 K HN 0.384 nan 8.250 nan 0.000 0.446 275 D N 0.352 120.750 120.400 -0.004 0.000 2.144 275 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 275 D C 1.848 178.115 176.300 -0.054 0.000 0.978 275 D CA 1.038 55.035 54.000 -0.005 0.000 0.833 275 D CB -0.227 40.592 40.800 0.030 0.000 0.961 275 D HN 0.208 nan 8.370 nan 0.000 0.470 276 Y N 1.314 121.399 120.300 -0.357 0.000 2.128 276 Y HA -0.130 4.420 4.550 -0.000 0.000 0.284 276 Y C 2.473 178.199 175.900 -0.289 0.000 1.154 276 Y CA 0.524 58.379 58.100 -0.407 0.000 1.149 276 Y CB -0.583 37.587 38.460 -0.483 0.000 0.976 276 Y HN -0.041 nan 8.280 nan 0.000 0.505 277 I N -0.292 120.256 120.570 -0.036 0.000 2.142 277 I HA -0.348 3.822 4.170 -0.000 0.000 0.240 277 I C 2.196 178.280 176.117 -0.054 0.000 1.078 277 I CA 1.610 62.880 61.300 -0.051 0.000 1.343 277 I CB -0.399 37.585 38.000 -0.027 0.000 1.046 277 I HN 0.061 nan 8.210 nan 0.000 0.405 278 K N 0.735 121.112 120.400 -0.039 0.000 2.211 278 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 278 K C 2.042 178.611 176.600 -0.051 0.000 1.047 278 K CA 1.309 57.577 56.287 -0.033 0.000 0.935 278 K CB -0.206 32.287 32.500 -0.012 0.000 0.728 278 K HN 0.353 nan 8.250 nan 0.000 0.452 279 A N -0.219 122.546 122.820 -0.090 0.000 2.066 279 A HA 0.113 4.433 4.320 -0.000 0.000 0.218 279 A C 1.535 179.053 177.584 -0.110 0.000 1.157 279 A CA 1.305 53.273 52.037 -0.115 0.000 0.670 279 A CB -0.121 18.754 19.000 -0.207 0.000 0.804 279 A HN 0.404 nan 8.150 nan 0.000 0.453 280 G N -2.442 106.292 108.800 -0.111 0.000 2.198 280 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.156 280 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.156 280 G C -0.044 174.797 174.900 -0.098 0.000 1.012 280 G CA -0.096 44.953 45.100 -0.084 0.000 0.692 280 G HN 0.653 nan 8.290 nan 0.000 0.492 281 V N 3.190 123.002 119.914 -0.169 0.000 2.461 281 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 281 V C -1.415 174.623 176.094 -0.093 0.000 1.047 281 V CA -1.535 60.654 62.300 -0.184 0.000 0.955 281 V CB 1.233 32.780 31.823 -0.460 0.000 0.988 281 V HN 0.213 nan 8.190 nan 0.000 0.471 282 P HA -0.010 nan 4.420 nan 0.000 0.260 282 P C 0.655 177.956 177.300 0.001 0.000 1.185 282 P CA 0.296 63.395 63.100 -0.002 0.000 0.763 282 P CB 0.809 32.527 31.700 0.029 0.000 0.776 283 A N 5.471 128.286 122.820 -0.007 0.000 1.940 283 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 283 A C 1.914 179.517 177.584 0.031 0.000 1.176 283 A CA 1.788 53.823 52.037 -0.002 0.000 0.631 283 A CB -1.149 17.842 19.000 -0.015 0.000 0.814 283 A HN 0.690 nan 8.150 nan 0.000 0.446 284 N N -0.148 118.574 118.700 0.036 0.000 2.519 284 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 284 N C 0.992 176.550 175.510 0.079 0.000 1.062 284 N CA 1.337 54.416 53.050 0.047 0.000 0.910 284 N CB -0.267 38.229 38.487 0.015 0.000 0.958 284 N HN 0.544 nan 8.380 nan 0.000 0.445 285 K N 0.114 120.586 120.400 0.120 0.000 2.374 285 K HA 0.317 4.637 4.320 -0.000 0.000 0.196 285 K C -0.010 176.769 176.600 0.299 0.000 1.023 285 K CA -0.028 56.400 56.287 0.235 0.000 1.103 285 K CB 0.649 33.327 32.500 0.295 0.000 0.848 285 K HN 0.206 nan 8.250 nan 0.000 0.528 286 I N 1.884 122.555 120.570 0.168 0.000 2.328 286 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 286 I C -0.516 175.668 176.117 0.112 0.000 1.012 286 I CA -0.897 60.488 61.300 0.142 0.000 1.195 286 I CB 1.737 39.740 38.000 0.005 0.000 1.350 286 I HN -0.296 nan 8.210 nan 0.000 0.464 287 V N 7.042 127.049 119.914 0.155 0.000 2.364 287 V HA 0.179 4.299 4.120 -0.000 0.000 0.272 287 V C 0.290 176.400 176.094 0.026 0.000 1.036 287 V CA -0.617 61.729 62.300 0.077 0.000 0.880 287 V CB 1.681 33.572 31.823 0.113 0.000 0.991 287 V HN 0.494 nan 8.190 nan 0.000 0.460 288 L N 5.761 126.957 121.223 -0.045 0.000 2.456 288 L HA 0.382 4.722 4.340 -0.000 0.000 0.277 288 L C 0.931 177.703 176.870 -0.163 0.000 1.124 288 L CA 0.489 55.274 54.840 -0.092 0.000 0.880 288 L CB 0.285 42.300 42.059 -0.072 0.000 1.192 288 L HN 0.803 nan 8.230 nan 0.000 0.463 289 G N 6.375 115.104 108.800 -0.117 0.000 2.398 289 G HA2 0.363 4.323 3.960 -0.000 0.000 0.246 289 G HA3 0.363 4.323 3.960 -0.000 0.000 0.246 289 G C -0.355 174.510 174.900 -0.058 0.000 1.289 289 G CA -0.412 44.650 45.100 -0.063 0.000 0.869 289 G HN 0.704 nan 8.290 nan 0.000 0.543 290 M N 3.592 123.219 119.600 0.045 0.000 2.378 290 M HA 0.312 4.792 4.480 -0.000 0.000 0.289 290 M C -2.541 173.935 176.300 0.293 0.000 1.136 290 M CA -1.821 53.515 55.300 0.060 0.000 0.917 290 M CB 3.653 36.126 32.600 -0.212 0.000 1.669 290 M HN 0.307 nan 8.290 nan 0.000 0.461 291 P HA 0.244 nan 4.420 nan 0.000 0.279 291 P C -0.736 176.626 177.300 0.103 0.000 1.239 291 P CA -0.260 62.819 63.100 -0.034 0.000 0.789 291 P CB 1.045 32.402 31.700 -0.571 0.000 0.933 292 L N 2.923 124.291 121.223 0.242 0.000 3.110 292 L HA 0.280 4.620 4.340 -0.000 0.000 0.266 292 L C -0.096 176.973 176.870 0.332 0.000 1.257 292 L CA -0.424 54.562 54.840 0.243 0.000 1.038 292 L CB -0.435 41.770 42.059 0.244 0.000 1.395 292 L HN 0.460 nan 8.230 nan 0.000 0.566 293 Y N -2.671 117.766 120.300 0.229 0.000 2.615 293 Y HA 0.885 5.435 4.550 -0.000 0.000 0.341 293 Y C -0.158 175.885 175.900 0.238 0.000 1.089 293 Y CA -1.448 56.788 58.100 0.227 0.000 1.049 293 Y CB 1.126 39.702 38.460 0.193 0.000 1.296 293 Y HN -0.122 nan 8.280 nan 0.000 0.470 294 G N 1.434 110.412 108.800 0.297 0.000 2.482 294 G HA2 0.638 4.598 3.960 -0.000 0.000 0.317 294 G HA3 0.638 4.598 3.960 -0.000 0.000 0.317 294 G C -1.575 173.506 174.900 0.302 0.000 1.241 294 G CA -1.491 43.761 45.100 0.254 0.000 0.967 294 G HN 0.655 nan 8.290 nan 0.000 0.482 295 R N 0.518 121.108 120.500 0.150 0.000 2.294 295 R HA 0.603 4.943 4.340 -0.000 0.000 0.319 295 R C 0.042 176.104 176.300 -0.395 0.000 0.984 295 R CA -0.374 55.685 56.100 -0.068 0.000 0.861 295 R CB 1.877 32.090 30.300 -0.144 0.000 1.104 295 R HN 0.612 nan 8.270 nan 0.000 0.451 296 A N 3.269 125.817 122.820 -0.453 0.000 2.282 296 A HA 0.762 5.082 4.320 -0.000 0.000 0.319 296 A C -0.932 176.027 177.584 -1.040 0.000 1.121 296 A CA -0.387 51.282 52.037 -0.612 0.000 0.836 296 A CB 0.586 19.425 19.000 -0.268 0.000 1.146 296 A HN 0.622 nan 8.150 nan 0.000 0.494 297 F N -0.172 119.548 119.950 -0.383 0.000 2.573 297 F HA 0.584 5.111 4.527 -0.000 0.000 0.316 297 F C 0.413 176.245 175.800 0.053 0.000 1.148 297 F CA -0.316 57.534 58.000 -0.251 0.000 0.940 297 F CB 2.068 40.756 39.000 -0.519 0.000 1.214 297 F HN 0.733 nan 8.300 nan 0.000 0.448 298 A N 1.315 124.441 122.820 0.511 0.000 2.312 298 A HA 0.703 5.023 4.320 -0.000 0.000 0.328 298 A C 0.229 178.054 177.584 0.401 0.000 1.158 298 A CA -0.591 51.761 52.037 0.526 0.000 0.821 298 A CB 0.476 19.749 19.000 0.455 0.000 1.170 298 A HN 1.081 nan 8.150 nan 0.000 0.490 299 S N 0.371 116.258 115.700 0.312 0.000 3.667 299 S HA -0.123 4.347 4.470 -0.000 0.000 0.405 299 S C 0.231 174.968 174.600 0.229 0.000 0.913 299 S CA 1.010 59.340 58.200 0.217 0.000 1.288 299 S CB -2.096 61.193 63.200 0.148 0.000 0.905 299 S HN 1.277 nan 8.310 nan 0.000 0.550 300 T N -0.291 114.431 114.554 0.280 0.000 2.924 300 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 300 T C 0.335 175.168 174.700 0.222 0.000 1.045 300 T CA -1.026 61.212 62.100 0.230 0.000 1.015 300 T CB 1.642 70.638 68.868 0.215 0.000 1.103 300 T HN 0.075 nan 8.240 nan 0.000 0.496 301 D N 0.033 120.466 120.400 0.055 0.000 2.349 301 D HA 0.462 5.102 4.640 -0.000 0.000 0.214 301 D C 0.982 177.068 176.300 -0.356 0.000 1.063 301 D CA 0.487 54.491 54.000 0.007 0.000 0.847 301 D CB 0.350 41.142 40.800 -0.014 0.000 0.933 301 D HN 0.953 nan 8.370 nan 0.000 0.513 302 G N 0.059 108.524 108.800 -0.557 0.000 2.359 302 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.303 302 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.303 302 G C -1.176 173.357 174.900 -0.611 0.000 1.293 302 G CA -1.170 43.388 45.100 -0.903 0.000 0.964 302 G HN 0.079 nan 8.290 nan 0.000 0.531 303 I N 1.370 121.496 120.570 -0.740 0.000 2.815 303 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 303 I C 1.759 177.617 176.117 -0.433 0.000 1.209 303 I CA 2.544 63.424 61.300 -0.701 0.000 1.431 303 I CB 0.967 38.456 38.000 -0.851 0.000 1.351 303 I HN 2.466 nan 8.210 nan 0.000 0.585 304 G N 3.158 111.713 108.800 -0.409 0.000 2.205 304 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 304 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 304 G C 0.411 175.199 174.900 -0.188 0.000 0.980 304 G CA 0.548 45.495 45.100 -0.256 0.000 0.632 304 G HN 1.012 nan 8.290 nan 0.000 0.533 305 T N -1.012 113.425 114.554 -0.195 0.000 2.884 305 T HA 0.736 5.086 4.350 -0.000 0.000 0.277 305 T C 0.731 175.398 174.700 -0.055 0.000 0.976 305 T CA 0.542 62.576 62.100 -0.111 0.000 0.956 305 T CB 1.582 70.387 68.868 -0.105 0.000 1.113 305 T HN 1.232 nan 8.240 nan 0.000 0.554 306 S N 0.209 115.908 115.700 -0.003 0.000 2.632 306 S HA 0.707 5.177 4.470 -0.000 0.000 0.271 306 S C -0.519 174.157 174.600 0.127 0.000 1.260 306 S CA -0.997 57.230 58.200 0.045 0.000 1.010 306 S CB 0.044 63.220 63.200 -0.040 0.000 0.965 306 S HN 0.907 nan 8.310 nan 0.000 0.534 307 F N -1.041 118.896 119.950 -0.022 0.000 2.629 307 F HA 0.812 5.339 4.527 -0.000 0.000 0.316 307 F C -0.952 174.891 175.800 0.072 0.000 1.081 307 F CA -1.214 56.818 58.000 0.054 0.000 0.954 307 F CB 1.693 40.764 39.000 0.120 0.000 1.337 307 F HN 0.616 nan 8.300 nan 0.000 0.474 308 N N 0.984 119.619 118.700 -0.108 0.000 2.581 308 N HA 0.561 5.301 4.740 -0.000 0.000 0.279 308 N C -0.604 174.949 175.510 0.072 0.000 1.124 308 N CA 0.489 53.431 53.050 -0.181 0.000 0.833 308 N CB 1.631 40.064 38.487 -0.090 0.000 1.338 308 N HN 1.427 nan 8.380 nan 0.000 0.533 309 G N 0.360 109.240 108.800 0.134 0.000 2.663 309 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 309 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 309 G C 0.159 175.318 174.900 0.432 0.000 1.288 309 G CA -0.319 44.931 45.100 0.250 0.000 0.836 309 G HN 1.263 nan 8.290 nan 0.000 0.584 310 V N -2.134 117.964 119.914 0.307 0.000 3.451 310 V HA 0.712 4.832 4.120 -0.000 0.000 0.288 310 V C 1.804 178.114 176.094 0.360 0.000 1.502 310 V CA 1.373 63.817 62.300 0.239 0.000 1.026 310 V CB -0.119 31.754 31.823 0.083 0.000 0.840 310 V HN 3.036 nan 8.190 nan 0.000 0.437 311 G N 0.492 109.502 108.800 0.349 0.000 2.527 311 G HA2 0.133 4.093 3.960 -0.000 0.000 0.227 311 G HA3 0.133 4.093 3.960 -0.000 0.000 0.227 311 G C 0.423 175.450 174.900 0.211 0.000 1.291 311 G CA -0.046 45.266 45.100 0.354 0.000 0.904 311 G HN 1.363 nan 8.290 nan 0.000 0.577 312 G N -1.055 107.898 108.800 0.254 0.000 2.624 312 G HA2 0.851 4.811 3.960 -0.000 0.000 0.217 312 G HA3 0.851 4.811 3.960 -0.000 0.000 0.217 312 G C 0.696 175.344 174.900 -0.420 0.000 1.506 312 G CA 0.873 45.988 45.100 0.025 0.000 1.072 312 G HN 2.433 nan 8.290 nan 0.000 0.568 313 G N -3.211 104.846 108.800 -1.239 0.000 2.316 313 G HA2 0.394 4.354 3.960 -0.000 0.000 0.296 313 G HA3 0.394 4.354 3.960 -0.000 0.000 0.296 313 G C 0.367 174.347 174.900 -1.533 0.000 1.399 313 G CA 0.627 44.561 45.100 -1.944 0.000 0.833 313 G HN 0.675 nan 8.290 nan 0.000 0.565 314 S N -1.154 113.956 115.700 -0.983 0.000 2.425 314 S HA 0.076 4.545 4.470 -0.000 0.000 0.225 314 S C 1.123 175.118 174.600 -1.009 0.000 1.024 314 S CA 1.682 59.454 58.200 -0.715 0.000 0.951 314 S CB -0.033 62.882 63.200 -0.474 0.000 0.796 314 S HN 0.608 nan 8.310 nan 0.000 0.498 315 W N 1.033 122.226 121.300 -0.179 0.000 3.864 315 W HA 0.291 4.951 4.660 -0.000 0.000 0.197 315 W C 0.548 176.995 176.519 -0.120 0.000 1.100 315 W CA -0.529 56.761 57.345 -0.093 0.000 1.557 315 W CB 0.428 29.876 29.460 -0.020 0.000 0.673 315 W HN 0.089 nan 8.180 nan 0.000 0.888 316 E N 0.894 121.102 120.200 0.014 0.000 2.378 316 E HA 0.438 4.788 4.350 -0.000 0.000 0.265 316 E C -0.968 175.536 176.600 -0.161 0.000 0.932 316 E CA -0.930 55.445 56.400 -0.043 0.000 0.795 316 E CB 1.151 30.846 29.700 -0.008 0.000 1.296 316 E HN -0.128 nan 8.360 nan 0.000 0.438 317 N N -0.763 117.865 118.700 -0.120 0.000 2.503 317 N HA 0.324 5.064 4.740 -0.000 0.000 0.267 317 N C 0.671 176.107 175.510 -0.124 0.000 1.214 317 N CA 0.896 53.869 53.050 -0.127 0.000 0.959 317 N CB 0.782 39.247 38.487 -0.036 0.000 1.142 317 N HN 0.835 nan 8.380 nan 0.000 0.455 318 G N -0.609 108.126 108.800 -0.108 0.000 2.186 318 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.266 318 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.266 318 G C -0.354 174.455 174.900 -0.151 0.000 0.982 318 G CA 0.469 45.513 45.100 -0.093 0.000 0.670 318 G HN 0.415 nan 8.290 nan 0.000 0.533 319 V N -0.873 118.866 119.914 -0.291 0.000 2.686 319 V HA 0.768 4.888 4.120 -0.000 0.000 0.306 319 V C -0.667 175.217 176.094 -0.349 0.000 1.065 319 V CA -0.956 61.261 62.300 -0.137 0.000 0.894 319 V CB 1.709 33.491 31.823 -0.068 0.000 1.004 319 V HN 0.318 nan 8.190 nan 0.000 0.424 320 W N 1.335 122.709 121.300 0.125 0.000 2.819 320 W HA 0.563 5.223 4.660 0.000 0.000 0.337 320 W C -0.411 176.189 176.519 0.135 0.000 1.077 320 W CA -0.579 56.810 57.345 0.075 0.000 1.226 320 W CB 1.365 30.822 29.460 -0.006 0.000 1.419 320 W HN 0.427 nan 8.180 nan 0.000 0.502 321 D N 1.665 122.283 120.400 0.363 0.000 2.389 321 D HA -0.067 4.573 4.640 -0.000 0.000 0.247 321 D C 0.791 177.215 176.300 0.208 0.000 1.128 321 D CA -0.009 54.176 54.000 0.307 0.000 0.884 321 D CB 0.764 41.725 40.800 0.268 0.000 1.194 321 D HN 0.463 nan 8.370 nan 0.000 0.441 322 Y N 3.539 123.903 120.300 0.106 0.000 2.151 322 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 322 Y C 1.968 177.863 175.900 -0.008 0.000 1.166 322 Y CA 1.965 60.071 58.100 0.009 0.000 1.163 322 Y CB 0.005 38.514 38.460 0.081 0.000 0.974 322 Y HN 0.399 nan 8.280 nan 0.000 0.511 323 K N -0.955 119.339 120.400 -0.176 0.000 2.585 323 K HA -0.109 4.211 4.320 -0.000 0.000 0.194 323 K C 0.644 177.114 176.600 -0.216 0.000 1.037 323 K CA 1.521 57.647 56.287 -0.268 0.000 0.964 323 K CB -0.099 32.368 32.500 -0.055 0.000 0.787 323 K HN 0.256 nan 8.250 nan 0.000 0.488 324 D N 0.115 120.412 120.400 -0.171 0.000 2.360 324 D HA 0.098 4.738 4.640 -0.000 0.000 0.210 324 D C 0.189 176.345 176.300 -0.241 0.000 1.047 324 D CA 0.359 54.278 54.000 -0.135 0.000 0.854 324 D CB 0.285 41.086 40.800 0.002 0.000 0.936 324 D HN 0.154 nan 8.370 nan 0.000 0.514 325 M N 1.657 121.032 119.600 -0.374 0.000 2.342 325 M HA 0.309 4.788 4.480 -0.000 0.000 0.332 325 M C -2.272 173.866 176.300 -0.270 0.000 1.166 325 M CA -2.349 52.694 55.300 -0.428 0.000 1.086 325 M CB 0.578 32.688 32.600 -0.816 0.000 1.541 325 M HN -0.238 nan 8.290 nan 0.000 0.462 326 P HA 0.209 nan 4.420 nan 0.000 0.279 326 P C -1.087 176.142 177.300 -0.117 0.000 1.239 326 P CA -0.317 62.751 63.100 -0.054 0.000 0.789 326 P CB 0.721 32.461 31.700 0.065 0.000 0.933 327 Q N 1.201 120.908 119.800 -0.155 0.000 2.332 327 Q HA 0.095 4.435 4.340 -0.000 0.000 0.263 327 Q C 0.375 176.314 176.000 -0.102 0.000 0.979 327 Q CA -0.125 55.569 55.803 -0.181 0.000 0.885 327 Q CB 0.484 29.058 28.738 -0.274 0.000 1.218 327 Q HN 0.411 nan 8.270 nan 0.000 0.405 328 Q N 0.402 120.142 119.800 -0.099 0.000 2.308 328 Q HA -0.001 4.339 4.340 -0.000 0.000 0.313 328 Q C 0.667 176.630 176.000 -0.061 0.000 1.075 328 Q CA 1.340 57.102 55.803 -0.068 0.000 0.995 328 Q CB 0.023 28.722 28.738 -0.066 0.000 1.107 328 Q HN 0.948 nan 8.270 nan 0.000 0.380 329 G N 1.828 110.603 108.800 -0.042 0.000 2.157 329 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 329 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 329 G C -0.104 174.774 174.900 -0.037 0.000 0.979 329 G CA -0.074 45.003 45.100 -0.039 0.000 0.650 329 G HN 0.888 nan 8.290 nan 0.000 0.529 330 A N -0.177 122.631 122.820 -0.020 0.000 2.317 330 A HA 0.811 5.131 4.320 -0.000 0.000 0.327 330 A C 0.065 177.680 177.584 0.051 0.000 1.178 330 A CA -0.040 52.001 52.037 0.007 0.000 0.817 330 A CB 0.835 19.857 19.000 0.037 0.000 1.189 330 A HN 0.992 nan 8.150 nan 0.000 0.489 331 Q N 1.013 120.863 119.800 0.084 0.000 2.241 331 Q HA 0.591 4.931 4.340 -0.000 0.000 0.254 331 Q C -0.880 175.186 176.000 0.109 0.000 0.917 331 Q CA -0.698 55.157 55.803 0.086 0.000 0.919 331 Q CB 1.245 30.031 28.738 0.080 0.000 1.237 331 Q HN 0.276 nan 8.270 nan 0.000 0.434 332 V N 2.993 122.937 119.914 0.049 0.000 2.461 332 V HA 0.343 4.463 4.120 -0.000 0.000 0.275 332 V C -0.102 175.901 176.094 -0.152 0.000 1.047 332 V CA -0.331 61.956 62.300 -0.022 0.000 0.955 332 V CB 1.044 32.870 31.823 0.005 0.000 0.988 332 V HN 0.912 nan 8.190 nan 0.000 0.471 333 T N 5.196 119.514 114.554 -0.393 0.000 2.823 333 T HA 0.481 4.831 4.350 -0.000 0.000 0.279 333 T C -0.400 173.998 174.700 -0.502 0.000 0.998 333 T CA -0.561 61.240 62.100 -0.498 0.000 0.994 333 T CB 1.102 69.474 68.868 -0.826 0.000 0.960 333 T HN 0.766 nan 8.240 nan 0.000 0.448 334 E N 2.761 122.790 120.200 -0.284 0.000 2.186 334 E HA 0.279 4.628 4.350 -0.000 0.000 0.255 334 E C -0.913 175.598 176.600 -0.149 0.000 0.881 334 E CA -0.779 55.496 56.400 -0.208 0.000 0.752 334 E CB 1.007 30.627 29.700 -0.133 0.000 1.176 334 E HN 0.186 nan 8.360 nan 0.000 0.421 335 L N 3.670 124.806 121.223 -0.144 0.000 2.397 335 L HA 0.178 4.518 4.340 -0.000 0.000 0.263 335 L C 1.329 178.157 176.870 -0.070 0.000 1.136 335 L CA 0.350 55.133 54.840 -0.094 0.000 1.019 335 L CB -0.552 41.453 42.059 -0.090 0.000 1.352 335 L HN 0.662 nan 8.230 nan 0.000 0.420 336 E N 1.018 121.192 120.200 -0.043 0.000 2.097 336 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 336 E C 1.264 177.884 176.600 0.034 0.000 1.000 336 E CA 1.829 58.224 56.400 -0.009 0.000 0.804 336 E CB 0.291 29.988 29.700 -0.005 0.000 0.740 336 E HN 0.687 nan 8.360 nan 0.000 0.454 337 D N 1.056 121.468 120.400 0.021 0.000 2.192 337 D HA -0.239 4.401 4.640 -0.000 0.000 0.189 337 D C 2.047 178.421 176.300 0.123 0.000 1.007 337 D CA 1.902 55.921 54.000 0.031 0.000 0.859 337 D CB -0.658 40.139 40.800 -0.006 0.000 0.936 337 D HN 0.449 nan 8.370 nan 0.000 0.447 338 I N -3.487 117.145 120.570 0.104 0.000 3.883 338 I HA 0.468 4.638 4.170 -0.000 0.000 0.326 338 I C 0.693 176.860 176.117 0.083 0.000 1.283 338 I CA -0.019 61.392 61.300 0.184 0.000 1.161 338 I CB 0.021 38.048 38.000 0.045 0.000 1.012 338 I HN 0.028 nan 8.210 nan 0.000 0.421 339 A N 1.664 124.505 122.820 0.034 0.000 1.900 339 A HA 0.162 4.482 4.320 -0.000 0.000 0.251 339 A C 0.249 177.773 177.584 -0.100 0.000 1.334 339 A CA 0.672 52.686 52.037 -0.038 0.000 0.728 339 A CB -1.845 17.129 19.000 -0.044 0.000 1.197 339 A HN 1.405 nan 8.150 nan 0.000 0.278 340 A N 1.278 124.016 122.820 -0.137 0.000 2.574 340 A HA 1.015 5.335 4.320 -0.000 0.000 0.297 340 A C -0.019 177.477 177.584 -0.147 0.000 1.062 340 A CA 0.397 52.326 52.037 -0.181 0.000 0.686 340 A CB 1.155 19.864 19.000 -0.485 0.000 1.285 340 A HN 2.394 nan 8.150 nan 0.000 0.403 341 S N -0.254 115.400 115.700 -0.077 0.000 2.705 341 S HA 0.972 5.442 4.470 -0.000 0.000 0.280 341 S C -0.868 173.719 174.600 -0.022 0.000 1.174 341 S CA -0.365 57.737 58.200 -0.163 0.000 0.823 341 S CB 1.310 64.350 63.200 -0.266 0.000 1.162 341 S HN 2.078 nan 8.310 nan 0.000 0.487 342 Y N -1.855 118.326 120.300 -0.199 0.000 2.741 342 Y HA 0.765 5.315 4.550 -0.000 0.000 0.339 342 Y C -0.925 174.904 175.900 -0.119 0.000 1.226 342 Y CA -0.984 57.000 58.100 -0.192 0.000 1.072 342 Y CB 0.473 38.942 38.460 0.016 0.000 1.331 342 Y HN 0.949 nan 8.280 nan 0.000 0.453 343 S N 0.683 116.603 115.700 0.365 0.000 2.638 343 S HA 0.754 5.224 4.470 -0.000 0.000 0.298 343 S C -1.738 173.174 174.600 0.520 0.000 1.111 343 S CA -0.683 57.745 58.200 0.381 0.000 1.027 343 S CB 2.312 65.748 63.200 0.392 0.000 1.064 343 S HN 0.952 nan 8.310 nan 0.000 0.525 344 Y N 0.816 121.276 120.300 0.266 0.000 2.396 344 Y HA 0.437 4.987 4.550 -0.000 0.000 0.332 344 Y C -1.660 174.326 175.900 0.144 0.000 1.034 344 Y CA -0.979 57.243 58.100 0.203 0.000 1.057 344 Y CB 1.694 40.298 38.460 0.241 0.000 1.220 344 Y HN 0.843 nan 8.280 nan 0.000 0.440 345 D N 5.049 125.167 120.400 -0.469 0.000 2.329 345 D HA 0.188 4.828 4.640 -0.000 0.000 0.232 345 D C 0.513 176.338 176.300 -0.792 0.000 1.088 345 D CA -0.109 53.646 54.000 -0.407 0.000 0.835 345 D CB 1.925 42.624 40.800 -0.168 0.000 1.078 345 D HN 0.620 nan 8.370 nan 0.000 0.495 346 K N 2.970 123.074 120.400 -0.493 0.000 2.057 346 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 346 K C 1.489 178.004 176.600 -0.142 0.000 1.049 346 K CA 1.363 57.487 56.287 -0.270 0.000 0.931 346 K CB 0.038 32.522 32.500 -0.027 0.000 0.714 346 K HN 0.482 nan 8.250 nan 0.000 0.440 347 N N -0.254 118.378 118.700 -0.114 0.000 2.092 347 N HA -0.098 4.642 4.740 -0.000 0.000 0.189 347 N C 1.294 176.771 175.510 -0.056 0.000 1.040 347 N CA 1.036 54.051 53.050 -0.057 0.000 0.845 347 N CB -0.046 38.413 38.487 -0.047 0.000 1.017 347 N HN 0.095 nan 8.380 nan 0.000 0.426 348 K N 1.008 121.359 120.400 -0.081 0.000 2.504 348 K HA 0.096 4.416 4.320 -0.000 0.000 0.195 348 K C -0.207 176.398 176.600 0.009 0.000 1.036 348 K CA 0.205 56.464 56.287 -0.047 0.000 0.984 348 K CB 0.213 32.666 32.500 -0.079 0.000 0.788 348 K HN 0.177 nan 8.250 nan 0.000 0.488 349 R N -0.032 120.440 120.500 -0.047 0.000 3.336 349 R HA -0.221 4.119 4.340 -0.000 0.000 0.260 349 R C -1.118 175.351 176.300 0.282 0.000 1.032 349 R CA 0.560 56.718 56.100 0.096 0.000 0.693 349 R CB -2.426 27.982 30.300 0.180 0.000 1.134 349 R HN 0.236 nan 8.270 nan 0.000 0.433 350 Y N 0.701 120.987 120.300 -0.022 0.000 2.350 350 Y HA 0.464 5.014 4.550 -0.000 0.000 0.338 350 Y C -0.637 175.377 175.900 0.189 0.000 0.961 350 Y CA -1.513 56.646 58.100 0.098 0.000 1.100 350 Y CB 1.286 39.758 38.460 0.019 0.000 1.179 350 Y HN 0.191 nan 8.280 nan 0.000 0.454 351 L N 8.192 129.437 121.223 0.036 0.000 2.333 351 L HA 0.596 4.936 4.340 -0.000 0.000 0.280 351 L C -1.352 175.477 176.870 -0.069 0.000 1.004 351 L CA -0.638 54.276 54.840 0.123 0.000 0.820 351 L CB 1.121 43.251 42.059 0.119 0.000 1.247 351 L HN 0.676 nan 8.230 nan 0.000 0.416 352 I N 3.553 124.159 120.570 0.060 0.000 2.410 352 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 352 I C 0.286 176.620 176.117 0.362 0.000 1.009 352 I CA -0.419 60.945 61.300 0.106 0.000 1.111 352 I CB 1.944 39.981 38.000 0.062 0.000 1.262 352 I HN 0.566 nan 8.210 nan 0.000 0.443 353 S N 7.249 123.127 115.700 0.296 0.000 2.474 353 S HA 0.516 4.986 4.470 -0.000 0.000 0.276 353 S C -0.837 173.962 174.600 0.331 0.000 1.227 353 S CA -0.062 58.321 58.200 0.303 0.000 1.050 353 S CB -0.079 63.292 63.200 0.284 0.000 0.939 353 S HN 0.502 nan 8.310 nan 0.000 0.490 354 Y N 1.242 121.630 120.300 0.146 0.000 2.713 354 Y HA 0.599 5.149 4.550 -0.000 0.000 0.335 354 Y C -1.314 174.633 175.900 0.077 0.000 1.222 354 Y CA -1.461 56.689 58.100 0.082 0.000 1.061 354 Y CB 0.423 38.966 38.460 0.138 0.000 1.314 354 Y HN 0.304 nan 8.280 nan 0.000 0.453 355 D N 1.351 121.805 120.400 0.091 0.000 2.193 355 D HA 0.438 5.078 4.640 -0.000 0.000 0.249 355 D C -0.155 176.155 176.300 0.017 0.000 1.034 355 D CA -0.131 53.851 54.000 -0.031 0.000 0.902 355 D CB 1.990 42.767 40.800 -0.039 0.000 1.182 355 D HN 0.764 nan 8.370 nan 0.000 0.436 356 T N -3.076 111.461 114.554 -0.030 0.000 2.948 356 T HA 0.324 4.674 4.350 -0.000 0.000 0.285 356 T C 1.584 176.293 174.700 0.015 0.000 1.019 356 T CA -0.745 61.390 62.100 0.059 0.000 1.013 356 T CB 0.993 69.870 68.868 0.014 0.000 1.117 356 T HN 0.123 nan 8.240 nan 0.000 0.533 357 V N -0.764 119.185 119.914 0.057 0.000 2.490 357 V HA -0.077 4.043 4.120 -0.000 0.000 0.250 357 V C 2.486 178.591 176.094 0.018 0.000 1.061 357 V CA 1.670 63.989 62.300 0.032 0.000 1.064 357 V CB -1.232 30.626 31.823 0.058 0.000 0.670 357 V HN 0.935 nan 8.190 nan 0.000 0.461 358 K N -0.161 120.248 120.400 0.015 0.000 2.057 358 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 358 K C 2.100 178.696 176.600 -0.007 0.000 1.049 358 K CA 1.858 58.147 56.287 0.002 0.000 0.931 358 K CB -0.134 32.362 32.500 -0.006 0.000 0.714 358 K HN 0.446 nan 8.250 nan 0.000 0.440 359 I N 0.846 121.404 120.570 -0.021 0.000 2.546 359 I HA -0.121 4.049 4.170 -0.000 0.000 0.255 359 I C 2.308 178.416 176.117 -0.015 0.000 1.163 359 I CA 0.905 62.187 61.300 -0.030 0.000 1.457 359 I CB -1.234 36.732 38.000 -0.057 0.000 1.092 359 I HN 0.152 nan 8.210 nan 0.000 0.434 360 A N 1.149 123.968 122.820 -0.003 0.000 1.930 360 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 360 A C 2.502 180.104 177.584 0.030 0.000 1.175 360 A CA 1.681 53.734 52.037 0.028 0.000 0.627 360 A CB -1.183 17.837 19.000 0.035 0.000 0.815 360 A HN 0.397 nan 8.150 nan 0.000 0.443 361 G N -0.169 108.642 108.800 0.018 0.000 2.433 361 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 361 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 361 G C 1.626 176.537 174.900 0.017 0.000 1.186 361 G CA 0.994 46.103 45.100 0.015 0.000 0.779 361 G HN 0.401 nan 8.290 nan 0.000 0.543 362 K N 0.613 121.024 120.400 0.019 0.000 2.152 362 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 362 K C 2.474 179.101 176.600 0.045 0.000 1.048 362 K CA 1.002 57.311 56.287 0.037 0.000 0.933 362 K CB -0.185 32.332 32.500 0.028 0.000 0.721 362 K HN 0.323 nan 8.250 nan 0.000 0.447 363 K N 0.196 120.603 120.400 0.013 0.000 2.031 363 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 363 K C 2.236 178.852 176.600 0.026 0.000 1.049 363 K CA 0.998 57.287 56.287 0.003 0.000 0.939 363 K CB -0.129 32.353 32.500 -0.030 0.000 0.717 363 K HN 0.061 nan 8.250 nan 0.000 0.438 364 A N 1.803 124.622 122.820 -0.003 0.000 1.908 364 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 364 A C 2.078 179.607 177.584 -0.092 0.000 1.181 364 A CA 2.040 54.039 52.037 -0.063 0.000 0.627 364 A CB -0.576 18.398 19.000 -0.044 0.000 0.818 364 A HN 0.489 nan 8.150 nan 0.000 0.445 365 E N -1.727 118.459 120.200 -0.022 0.000 2.110 365 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 365 E C 1.829 178.434 176.600 0.008 0.000 0.988 365 E CA 1.564 57.961 56.400 -0.005 0.000 0.804 365 E CB -0.415 29.305 29.700 0.034 0.000 0.745 365 E HN 0.715 nan 8.360 nan 0.000 0.458 366 Y N 0.760 121.027 120.300 -0.055 0.000 2.242 366 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 366 Y C 1.838 177.694 175.900 -0.074 0.000 1.137 366 Y CA 1.659 59.728 58.100 -0.051 0.000 1.181 366 Y CB -0.035 38.357 38.460 -0.112 0.000 0.989 366 Y HN 0.050 nan 8.280 nan 0.000 0.527 367 I N -0.196 120.324 120.570 -0.083 0.000 2.142 367 I HA -0.354 3.816 4.170 -0.000 0.000 0.240 367 I C 2.515 178.510 176.117 -0.203 0.000 1.078 367 I CA 2.051 63.250 61.300 -0.169 0.000 1.343 367 I CB -0.824 37.030 38.000 -0.243 0.000 1.046 367 I HN 0.345 nan 8.210 nan 0.000 0.405 368 T N -0.890 113.515 114.554 -0.250 0.000 2.674 368 T HA -0.199 4.151 4.350 -0.000 0.000 0.265 368 T C 1.908 176.604 174.700 -0.006 0.000 1.039 368 T CA 1.082 63.137 62.100 -0.074 0.000 1.150 368 T CB -0.398 68.424 68.868 -0.078 0.000 0.864 368 T HN 0.008 nan 8.240 nan 0.000 0.427 369 K N 1.806 122.159 120.400 -0.078 0.000 2.160 369 K HA 0.049 4.369 4.320 -0.000 0.000 0.206 369 K C 1.819 178.344 176.600 -0.126 0.000 1.047 369 K CA 1.018 57.256 56.287 -0.082 0.000 0.930 369 K CB -0.347 32.101 32.500 -0.087 0.000 0.720 369 K HN 0.466 nan 8.250 nan 0.000 0.450 370 N N -0.557 118.009 118.700 -0.223 0.000 2.214 370 N HA 0.071 4.811 4.740 -0.000 0.000 0.214 370 N C -0.011 175.442 175.510 -0.095 0.000 1.132 370 N CA 0.679 53.592 53.050 -0.228 0.000 0.856 370 N CB 0.995 39.185 38.487 -0.495 0.000 1.020 370 N HN 0.247 nan 8.380 nan 0.000 0.509 371 G N 1.982 110.781 108.800 -0.001 0.000 2.356 371 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.296 371 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.296 371 G C 0.180 175.125 174.900 0.074 0.000 1.022 371 G CA 0.421 45.560 45.100 0.065 0.000 0.961 371 G HN 0.243 nan 8.290 nan 0.000 0.510 372 M N -0.707 118.961 119.600 0.112 0.000 2.283 372 M HA 0.461 4.941 4.480 -0.000 0.000 0.314 372 M C 1.807 178.235 176.300 0.214 0.000 1.153 372 M CA 0.365 55.725 55.300 0.099 0.000 1.084 372 M CB 1.147 33.764 32.600 0.029 0.000 1.468 372 M HN 0.148 nan 8.290 nan 0.000 0.474 373 G N 0.228 109.114 108.800 0.143 0.000 2.679 373 G HA2 0.372 4.332 3.960 -0.000 0.000 0.212 373 G HA3 0.372 4.332 3.960 -0.000 0.000 0.212 373 G C 0.536 175.561 174.900 0.209 0.000 1.137 373 G CA 0.616 45.796 45.100 0.134 0.000 0.787 373 G HN 1.013 nan 8.290 nan 0.000 0.534 374 G N -2.141 106.782 108.800 0.205 0.000 2.293 374 G HA2 0.501 4.461 3.960 -0.000 0.000 0.282 374 G HA3 0.501 4.461 3.960 -0.000 0.000 0.282 374 G C -0.338 174.529 174.900 -0.054 0.000 1.299 374 G CA -0.168 45.004 45.100 0.120 0.000 1.018 374 G HN 1.030 nan 8.290 nan 0.000 0.478 375 G N -0.821 107.901 108.800 -0.130 0.000 2.542 375 G HA2 0.715 4.675 3.960 -0.000 0.000 0.311 375 G HA3 0.715 4.675 3.960 -0.000 0.000 0.311 375 G C -0.403 174.163 174.900 -0.556 0.000 1.298 375 G CA -0.157 44.673 45.100 -0.450 0.000 0.973 375 G HN 0.994 nan 8.290 nan 0.000 0.487 376 M N 1.846 121.132 119.600 -0.523 0.000 2.528 376 M HA 0.635 5.115 4.480 -0.000 0.000 0.321 376 M C -1.818 174.343 176.300 -0.232 0.000 1.153 376 M CA -1.033 54.194 55.300 -0.122 0.000 0.951 376 M CB 1.946 34.652 32.600 0.176 0.000 1.705 376 M HN 0.605 nan 8.290 nan 0.000 0.451 377 W N 3.312 124.843 121.300 0.386 0.000 2.915 377 W HA 0.386 5.046 4.660 -0.000 0.000 0.337 377 W C -1.298 175.500 176.519 0.464 0.000 1.102 377 W CA -0.702 56.875 57.345 0.387 0.000 1.224 377 W CB 1.568 31.195 29.460 0.278 0.000 1.416 377 W HN 0.695 nan 8.180 nan 0.000 0.503 378 W N 4.921 126.488 121.300 0.446 0.000 2.463 378 W HA 0.369 5.029 4.660 -0.000 0.000 0.316 378 W C -1.162 175.481 176.519 0.207 0.000 1.004 378 W CA -0.608 56.865 57.345 0.214 0.000 1.309 378 W CB 1.481 30.894 29.460 -0.078 0.000 1.288 378 W HN 0.526 nan 8.180 nan 0.000 0.423 379 E N 0.780 120.935 120.200 -0.076 0.000 2.412 379 E HA 0.283 4.633 4.350 -0.000 0.000 0.279 379 E C 0.567 176.984 176.600 -0.304 0.000 0.984 379 E CA -0.482 55.664 56.400 -0.423 0.000 0.788 379 E CB 1.090 29.998 29.700 -1.320 0.000 1.277 379 E HN 0.093 nan 8.360 nan 0.000 0.455 380 S N 0.620 116.140 115.700 -0.301 0.000 2.444 380 S HA -0.292 4.178 4.470 -0.000 0.000 0.244 380 S C 1.407 175.698 174.600 -0.515 0.000 1.025 380 S CA 1.660 59.713 58.200 -0.245 0.000 0.995 380 S CB -1.007 62.157 63.200 -0.060 0.000 0.781 380 S HN 0.625 nan 8.310 nan 0.000 0.496 381 S N 1.614 116.863 115.700 -0.753 0.000 2.446 381 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 381 S C 1.717 176.124 174.600 -0.321 0.000 1.016 381 S CA 0.515 58.186 58.200 -0.882 0.000 0.943 381 S CB -0.557 62.209 63.200 -0.724 0.000 0.786 381 S HN 0.625 nan 8.310 nan 0.000 0.508 382 S N 1.259 116.876 115.700 -0.139 0.000 2.593 382 S HA 0.153 4.623 4.470 -0.000 0.000 0.217 382 S C 0.223 174.914 174.600 0.151 0.000 0.966 382 S CA -0.259 57.980 58.200 0.064 0.000 0.914 382 S CB -0.296 63.004 63.200 0.166 0.000 0.776 382 S HN 0.444 nan 8.310 nan 0.000 0.523 383 D N 2.261 122.720 120.400 0.098 0.000 2.339 383 D HA 0.259 4.899 4.640 -0.000 0.000 0.245 383 D C 0.142 176.553 176.300 0.185 0.000 1.115 383 D CA -0.061 54.065 54.000 0.210 0.000 0.917 383 D CB 0.775 41.615 40.800 0.067 0.000 1.192 383 D HN 0.117 nan 8.370 nan 0.000 0.428 384 K N 0.051 120.618 120.400 0.279 0.000 2.118 384 K HA 0.288 4.608 4.320 -0.000 0.000 0.240 384 K C 0.683 177.344 176.600 0.102 0.000 1.035 384 K CA -0.484 55.877 56.287 0.123 0.000 0.899 384 K CB 0.558 33.111 32.500 0.090 0.000 1.085 384 K HN 0.549 nan 8.250 nan 0.000 0.498 385 T N -2.571 112.019 114.554 0.060 0.000 2.893 385 T HA 0.566 4.916 4.350 -0.000 0.000 0.281 385 T C 0.930 175.651 174.700 0.035 0.000 1.027 385 T CA -0.260 61.864 62.100 0.040 0.000 0.953 385 T CB 0.789 69.677 68.868 0.032 0.000 1.434 385 T HN 0.778 nan 8.240 nan 0.000 0.597 386 G N 1.126 109.936 108.800 0.017 0.000 2.582 386 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.300 386 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.300 386 G C 0.617 175.526 174.900 0.014 0.000 1.300 386 G CA 0.700 45.807 45.100 0.011 0.000 0.959 386 G HN 0.899 nan 8.290 nan 0.000 0.548 387 N N 1.041 119.752 118.700 0.018 0.000 2.573 387 N HA 0.063 4.802 4.740 -0.000 0.000 0.187 387 N C 1.834 177.371 175.510 0.044 0.000 1.107 387 N CA 1.396 54.460 53.050 0.022 0.000 0.918 387 N CB 0.049 38.548 38.487 0.020 0.000 0.966 387 N HN 0.628 nan 8.380 nan 0.000 0.448 388 E N -1.120 119.120 120.200 0.066 0.000 2.476 388 E HA 0.113 4.463 4.350 -0.000 0.000 0.196 388 E C -0.387 176.320 176.600 0.179 0.000 1.029 388 E CA -0.187 56.289 56.400 0.126 0.000 0.896 388 E CB 0.433 30.201 29.700 0.113 0.000 1.012 388 E HN 0.026 nan 8.360 nan 0.000 0.475 389 S N 0.916 116.672 115.700 0.094 0.000 2.488 389 S HA 0.098 4.568 4.470 -0.000 0.000 0.278 389 S C 1.316 175.911 174.600 -0.008 0.000 1.259 389 S CA -0.397 57.840 58.200 0.063 0.000 1.061 389 S CB 0.340 63.528 63.200 -0.020 0.000 0.910 389 S HN 0.270 nan 8.310 nan 0.000 0.491 390 L N 5.162 126.339 121.223 -0.076 0.000 2.079 390 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 390 L C 2.237 179.039 176.870 -0.114 0.000 1.081 390 L CA 1.049 55.805 54.840 -0.140 0.000 0.752 390 L CB -0.662 41.231 42.059 -0.276 0.000 0.896 390 L HN 0.572 nan 8.230 nan 0.000 0.433 391 V N -0.012 119.716 119.914 -0.310 0.000 2.488 391 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 391 V C 2.658 178.562 176.094 -0.317 0.000 1.046 391 V CA 1.630 63.583 62.300 -0.579 0.000 1.053 391 V CB -0.980 30.242 31.823 -1.003 0.000 0.679 391 V HN 0.528 nan 8.190 nan 0.000 0.458 392 G N 0.542 109.209 108.800 -0.222 0.000 2.476 392 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 392 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 392 G C 1.676 176.533 174.900 -0.072 0.000 1.164 392 G CA 1.837 46.853 45.100 -0.139 0.000 0.768 392 G HN 0.486 nan 8.290 nan 0.000 0.560 393 T N 0.987 115.519 114.554 -0.038 0.000 2.652 393 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 393 T C 2.479 177.192 174.700 0.021 0.000 1.039 393 T CA 1.530 63.630 62.100 -0.001 0.000 1.153 393 T CB -0.525 68.351 68.868 0.013 0.000 0.863 393 T HN 0.077 nan 8.240 nan 0.000 0.428 394 V N 1.163 121.121 119.914 0.073 0.000 2.427 394 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 394 V C 2.717 178.858 176.094 0.078 0.000 1.051 394 V CA 1.133 63.512 62.300 0.132 0.000 1.048 394 V CB -0.775 31.287 31.823 0.399 0.000 0.666 394 V HN 0.316 nan 8.190 nan 0.000 0.456 395 V N 0.686 120.628 119.914 0.045 0.000 2.307 395 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 395 V C 2.337 178.434 176.094 0.006 0.000 1.045 395 V CA 2.201 64.511 62.300 0.017 0.000 1.024 395 V CB -0.882 30.900 31.823 -0.070 0.000 0.651 395 V HN 0.542 nan 8.190 nan 0.000 0.449 396 N N 1.116 119.810 118.700 -0.009 0.000 2.166 396 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 396 N C 1.825 177.336 175.510 0.001 0.000 1.019 396 N CA 1.606 54.654 53.050 -0.003 0.000 0.856 396 N CB -0.793 37.688 38.487 -0.009 0.000 0.993 396 N HN 0.506 nan 8.380 nan 0.000 0.426 397 G N -0.211 108.585 108.800 -0.007 0.000 2.484 397 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 397 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 397 G C 1.171 176.040 174.900 -0.052 0.000 1.130 397 G CA 0.160 45.248 45.100 -0.020 0.000 0.784 397 G HN 0.155 nan 8.290 nan 0.000 0.543 398 L N 0.273 121.457 121.223 -0.065 0.000 2.554 398 L HA 0.318 4.658 4.340 -0.000 0.000 0.226 398 L C 2.041 178.962 176.870 0.085 0.000 1.137 398 L CA 0.946 55.714 54.840 -0.121 0.000 0.863 398 L CB -0.040 41.937 42.059 -0.137 0.000 0.985 398 L HN 0.392 nan 8.230 nan 0.000 0.451 399 G N -2.351 106.488 108.800 0.064 0.000 2.192 399 G HA2 0.110 4.070 3.960 -0.000 0.000 0.193 399 G HA3 0.110 4.070 3.960 -0.000 0.000 0.193 399 G C 0.739 175.675 174.900 0.060 0.000 0.999 399 G CA -0.229 44.920 45.100 0.081 0.000 0.659 399 G HN 0.861 nan 8.290 nan 0.000 0.503 400 G N -1.421 107.406 108.800 0.046 0.000 2.757 400 G HA2 0.236 4.196 3.960 -0.000 0.000 0.638 400 G HA3 0.236 4.196 3.960 -0.000 0.000 0.638 400 G C 1.077 175.998 174.900 0.035 0.000 1.344 400 G CA 1.001 46.115 45.100 0.024 0.000 0.855 400 G HN 1.829 nan 8.290 nan 0.000 0.537 401 T N -2.037 112.523 114.554 0.009 0.000 2.881 401 T HA 0.105 4.455 4.350 -0.000 0.000 0.270 401 T C 2.594 177.307 174.700 0.023 0.000 1.068 401 T CA 1.971 64.077 62.100 0.010 0.000 1.131 401 T CB -0.484 68.373 68.868 -0.018 0.000 0.871 401 T HN 1.997 nan 8.240 nan 0.000 0.479 402 G N 1.330 110.143 108.800 0.021 0.000 2.479 402 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 402 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 402 G C 1.526 176.443 174.900 0.027 0.000 1.115 402 G CA 0.509 45.620 45.100 0.018 0.000 0.757 402 G HN 0.494 nan 8.290 nan 0.000 0.560 403 K N -0.605 119.831 120.400 0.060 0.000 2.374 403 K HA 0.354 4.674 4.320 -0.000 0.000 0.196 403 K C 0.773 177.432 176.600 0.098 0.000 1.023 403 K CA -0.292 56.045 56.287 0.083 0.000 1.103 403 K CB 0.216 32.818 32.500 0.170 0.000 0.848 403 K HN 0.223 nan 8.250 nan 0.000 0.528 404 L N 1.590 122.870 121.223 0.096 0.000 2.464 404 L HA 0.082 4.422 4.340 -0.000 0.000 0.264 404 L C 0.790 177.683 176.870 0.038 0.000 1.199 404 L CA -0.314 54.589 54.840 0.105 0.000 0.818 404 L CB 0.468 42.578 42.059 0.086 0.000 1.102 404 L HN 0.258 nan 8.230 nan 0.000 0.473 405 E N 2.412 122.633 120.200 0.036 0.000 2.415 405 E HA -0.031 4.319 4.350 -0.000 0.000 0.263 405 E C -1.031 175.577 176.600 0.013 0.000 0.995 405 E CA -0.440 55.965 56.400 0.008 0.000 0.915 405 E CB 0.721 30.441 29.700 0.034 0.000 0.951 405 E HN 0.334 nan 8.360 nan 0.000 0.449 406 Q N 4.306 124.106 119.800 0.000 0.000 2.368 406 Q HA 0.312 4.652 4.340 -0.000 0.000 0.256 406 Q C -0.515 175.489 176.000 0.006 0.000 0.980 406 Q CA -0.095 55.707 55.803 -0.002 0.000 0.887 406 Q CB 1.328 30.060 28.738 -0.009 0.000 1.221 406 Q HN 0.440 nan 8.270 nan 0.000 0.458 407 R N 2.096 122.600 120.500 0.008 0.000 2.531 407 R HA 0.188 4.528 4.340 -0.000 0.000 0.293 407 R C -0.952 175.349 176.300 0.002 0.000 1.124 407 R CA -0.284 55.828 56.100 0.019 0.000 0.945 407 R CB 1.496 31.836 30.300 0.067 0.000 1.195 407 R HN 0.648 nan 8.270 nan 0.000 0.433 408 E N 2.627 122.822 120.200 -0.008 0.000 2.373 408 E HA -0.005 4.345 4.350 -0.000 0.000 0.267 408 E C -0.150 176.445 176.600 -0.010 0.000 1.032 408 E CA -0.376 56.014 56.400 -0.017 0.000 0.889 408 E CB 0.685 30.371 29.700 -0.023 0.000 0.984 408 E HN 0.580 nan 8.360 nan 0.000 0.425 409 N N 2.236 120.932 118.700 -0.006 0.000 2.347 409 N HA 0.030 4.770 4.740 -0.000 0.000 0.253 409 N C -0.781 174.745 175.510 0.028 0.000 1.274 409 N CA -0.496 52.571 53.050 0.028 0.000 0.941 409 N CB 0.562 39.063 38.487 0.024 0.000 1.200 409 N HN 0.326 nan 8.380 nan 0.000 0.514 410 E N -0.683 119.578 120.200 0.103 0.000 2.156 410 E HA 0.301 4.651 4.350 -0.000 0.000 0.279 410 E C -0.382 176.300 176.600 0.137 0.000 0.965 410 E CA -0.324 56.116 56.400 0.066 0.000 0.789 410 E CB 0.640 30.414 29.700 0.124 0.000 1.098 410 E HN 0.673 nan 8.360 nan 0.000 0.397 411 L N 2.321 123.574 121.223 0.051 0.000 2.575 411 L HA 0.248 4.588 4.340 -0.000 0.000 0.228 411 L C 0.769 177.751 176.870 0.186 0.000 1.075 411 L CA -0.103 54.858 54.840 0.201 0.000 0.867 411 L CB 0.402 42.504 42.059 0.071 0.000 1.097 411 L HN 0.397 nan 8.230 nan 0.000 0.485 412 S N 0.241 115.889 115.700 -0.085 0.000 2.405 412 S HA 0.194 4.664 4.470 -0.000 0.000 0.291 412 S C -0.782 173.589 174.600 -0.383 0.000 1.137 412 S CA -0.208 57.925 58.200 -0.111 0.000 1.061 412 S CB -0.275 62.880 63.200 -0.075 0.000 1.001 412 S HN 0.171 nan 8.310 nan 0.000 0.507 413 Y N 6.217 126.571 120.300 0.089 0.000 2.863 413 Y HA 0.336 4.886 4.550 -0.000 0.000 0.348 413 Y C -1.862 174.060 175.900 0.037 0.000 1.028 413 Y CA -1.892 56.243 58.100 0.058 0.000 1.213 413 Y CB 1.135 39.592 38.460 -0.006 0.000 1.120 413 Y HN 0.549 nan 8.280 nan 0.000 0.598 414 P HA -0.151 nan 4.420 nan 0.000 0.217 414 P C 0.436 177.817 177.300 0.135 0.000 1.150 414 P CA 1.494 64.663 63.100 0.114 0.000 0.832 414 P CB 0.398 32.185 31.700 0.145 0.000 0.787 415 E N -0.555 119.753 120.200 0.179 0.000 2.403 415 E HA 0.100 4.450 4.350 -0.000 0.000 0.188 415 E C 0.281 176.935 176.600 0.090 0.000 1.056 415 E CA -0.162 56.333 56.400 0.158 0.000 0.892 415 E CB -0.075 29.774 29.700 0.249 0.000 1.049 415 E HN 0.081 nan 8.360 nan 0.000 0.465 416 S N 0.557 116.305 115.700 0.080 0.000 2.562 416 S HA 0.021 4.491 4.470 -0.000 0.000 0.281 416 S C 1.015 175.590 174.600 -0.041 0.000 1.333 416 S CA -0.356 57.861 58.200 0.028 0.000 1.052 416 S CB 1.490 64.716 63.200 0.043 0.000 0.884 416 S HN 0.115 nan 8.310 nan 0.000 0.506 417 V N 5.515 125.336 119.914 -0.155 0.000 3.573 417 V HA 0.197 4.317 4.120 -0.000 0.000 0.270 417 V C -0.653 175.199 176.094 -0.403 0.000 1.221 417 V CA 0.714 62.837 62.300 -0.295 0.000 1.163 417 V CB -0.831 30.754 31.823 -0.397 0.000 0.847 417 V HN 0.804 nan 8.190 nan 0.000 0.468 418 Y N -0.162 120.079 120.300 -0.100 0.000 2.387 418 Y HA 0.384 4.934 4.550 0.000 0.000 0.336 418 Y C 1.171 176.993 175.900 -0.130 0.000 1.067 418 Y CA -0.845 57.177 58.100 -0.129 0.000 1.114 418 Y CB 1.222 39.562 38.460 -0.200 0.000 1.208 418 Y HN 0.043 nan 8.280 nan 0.000 0.458 419 D N 0.694 121.118 120.400 0.039 0.000 2.149 419 D HA -0.146 4.494 4.640 -0.000 0.000 0.206 419 D C 1.634 177.901 176.300 -0.056 0.000 0.967 419 D CA 1.217 55.210 54.000 -0.012 0.000 0.848 419 D CB -0.180 40.617 40.800 -0.004 0.000 0.998 419 D HN 0.662 nan 8.370 nan 0.000 0.474 420 N N 1.735 120.377 118.700 -0.097 0.000 2.149 420 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 420 N C 2.014 177.382 175.510 -0.237 0.000 1.019 420 N CA 0.749 53.701 53.050 -0.164 0.000 0.857 420 N CB -0.946 37.394 38.487 -0.244 0.000 0.997 420 N HN 0.237 nan 8.380 nan 0.000 0.426 421 L N 0.329 121.377 121.223 -0.292 0.000 2.027 421 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 421 L C 2.636 179.324 176.870 -0.303 0.000 1.074 421 L CA 1.493 56.064 54.840 -0.448 0.000 0.745 421 L CB -0.385 41.398 42.059 -0.461 0.000 0.898 421 L HN 0.143 nan 8.230 nan 0.000 0.433 422 K N -0.057 120.267 120.400 -0.127 0.000 2.211 422 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 422 K C 1.221 177.799 176.600 -0.037 0.000 1.047 422 K CA 2.054 58.316 56.287 -0.042 0.000 0.935 422 K CB -0.187 32.309 32.500 -0.006 0.000 0.728 422 K HN 0.506 nan 8.250 nan 0.000 0.452 423 N N -0.734 117.930 118.700 -0.061 0.000 2.314 423 N HA 0.089 4.829 4.740 -0.000 0.000 0.200 423 N C -0.013 175.485 175.510 -0.020 0.000 1.135 423 N CA 0.262 53.294 53.050 -0.030 0.000 0.835 423 N CB 0.835 39.305 38.487 -0.028 0.000 0.989 423 N HN 0.364 nan 8.380 nan 0.000 0.478 424 G N 1.835 110.606 108.800 -0.049 0.000 2.176 424 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.252 424 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.252 424 G C 0.240 175.199 174.900 0.098 0.000 1.024 424 G CA -0.232 44.906 45.100 0.064 0.000 0.755 424 G HN 0.251 nan 8.290 nan 0.000 0.507 425 M N -1.943 117.621 119.600 -0.060 0.000 3.574 425 M HA -0.136 4.344 4.480 -0.000 0.000 0.163 425 M C -1.502 174.794 176.300 -0.007 0.000 1.436 425 M CA 1.223 56.491 55.300 -0.052 0.000 0.948 425 M CB -1.988 30.600 32.600 -0.020 0.000 1.302 425 M HN 0.345 nan 8.290 nan 0.000 0.523 426 P HA 0.369 nan 4.420 nan 0.000 0.288 426 P C 0.204 177.494 177.300 -0.017 0.000 1.291 426 P CA -0.352 62.742 63.100 -0.010 0.000 0.766 426 P CB 0.566 32.262 31.700 -0.007 0.000 1.242 427 S N 0.000 115.696 115.700 -0.007 0.000 2.498 427 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 427 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 427 S CB 0.000 63.201 63.200 0.002 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517