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 1d2k_1_A DATA FIRST_RESID 36 DATA SEQUENCE GGFRSVVYFV NWAIYGRGHN PQDLKADQFT HILYAFANIR PSGEVYLSDT DATA SEQUENCE WADTDKHYPG DKWDEPGNNV YGCIKQMYLL KKNNRNLKTL LSIGGWTYSP DATA SEQUENCE NFKTPASTEE GRKKFADTSL KLMKDLGFDG IDIDWEYPED EKQANDFVLL DATA SEQUENCE LKACREALDA YSAKHPNGKK FLLTIASPAG PQNYNKLKLA EMDKYLDFWN DATA SEQUENCE LMAYDFSGSW DKVSGHMSNV FPSTTKPEST PFSSDKAVKD YIKAGVPANK DATA SEQUENCE IVLGMPLYGR AFASTDGIGT SFNGVGGGSW ENGVWDYKDM PQQGAQVTEL DATA SEQUENCE EDIAASYSYD KNKRYLISYD TVKIAGKKAE YITKNGMGGG MWWESSSDKT DATA SEQUENCE GNESLVGTVV NGLGGTGKLE QRENELSYPE SVYDNLKNGM PS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 36 G C 0.000 174.781 174.900 -0.199 0.000 0.946 36 G CA 0.000 45.035 45.100 -0.109 0.000 0.502 37 G N -1.488 107.204 108.800 -0.180 0.000 2.735 37 G HA2 0.690 4.649 3.960 -0.001 0.000 0.301 37 G HA3 0.690 4.649 3.960 -0.001 0.000 0.301 37 G C -0.833 173.919 174.900 -0.248 0.000 1.279 37 G CA -0.979 43.959 45.100 -0.269 0.000 1.019 37 G HN 0.485 nan 8.290 nan 0.000 0.497 38 F N -0.094 119.862 119.950 0.011 0.000 2.410 38 F HA 0.445 4.971 4.527 -0.001 0.000 0.334 38 F C 1.261 177.072 175.800 0.018 0.000 1.134 38 F CA -0.295 57.709 58.000 0.006 0.000 1.227 38 F CB 1.125 40.139 39.000 0.024 0.000 1.194 38 F HN -0.006 nan 8.300 nan 0.000 0.571 39 R N 0.700 121.316 120.500 0.193 0.000 2.532 39 R HA 0.433 4.772 4.340 -0.001 0.000 0.295 39 R C -0.841 175.577 176.300 0.196 0.000 0.968 39 R CA -0.784 55.387 56.100 0.117 0.000 0.916 39 R CB 1.801 31.992 30.300 -0.182 0.000 1.124 39 R HN 0.506 nan 8.270 nan 0.000 0.463 40 S N 2.395 118.287 115.700 0.321 0.000 2.577 40 S HA 0.316 4.785 4.470 -0.001 0.000 0.294 40 S C -0.691 174.283 174.600 0.624 0.000 1.161 40 S CA -0.630 57.880 58.200 0.516 0.000 1.143 40 S CB 0.515 63.981 63.200 0.444 0.000 0.991 40 S HN 0.322 nan 8.310 nan 0.000 0.475 41 V N 5.052 125.291 119.914 0.541 0.000 2.435 41 V HA 0.713 4.833 4.120 -0.001 0.000 0.290 41 V C -0.057 176.322 176.094 0.474 0.000 1.030 41 V CA -0.664 61.890 62.300 0.423 0.000 0.881 41 V CB 1.551 33.520 31.823 0.244 0.000 0.983 41 V HN 0.563 nan 8.190 nan 0.000 0.445 42 V N 4.998 125.018 119.914 0.177 0.000 2.841 42 V HA 0.566 4.686 4.120 -0.001 0.000 0.310 42 V C -1.629 174.461 176.094 -0.006 0.000 1.090 42 V CA -0.583 61.760 62.300 0.070 0.000 0.930 42 V CB 2.360 33.861 31.823 -0.536 0.000 1.014 42 V HN 0.761 nan 8.190 nan 0.000 0.425 43 Y N 5.224 125.545 120.300 0.036 0.000 2.327 43 Y HA 0.472 5.021 4.550 -0.001 0.000 0.336 43 Y C -0.281 175.489 175.900 -0.217 0.000 1.035 43 Y CA 0.002 58.070 58.100 -0.052 0.000 1.165 43 Y CB 1.508 39.957 38.460 -0.018 0.000 1.181 43 Y HN 0.635 nan 8.280 nan 0.000 0.494 44 F N 4.536 124.394 119.950 -0.154 0.000 2.388 44 F HA 0.546 5.072 4.527 -0.001 0.000 0.358 44 F C -0.936 174.575 175.800 -0.482 0.000 1.122 44 F CA -0.956 56.897 58.000 -0.245 0.000 1.056 44 F CB 0.503 39.440 39.000 -0.104 0.000 1.155 44 F HN 0.171 nan 8.300 nan 0.000 0.461 45 V N 8.066 127.223 119.914 -1.261 0.000 2.461 45 V HA 0.035 4.154 4.120 -0.001 0.000 0.275 45 V C 1.000 176.296 176.094 -1.330 0.000 1.047 45 V CA 0.132 61.554 62.300 -1.463 0.000 0.955 45 V CB 0.967 31.642 31.823 -1.913 0.000 0.988 45 V HN 0.943 nan 8.190 nan 0.000 0.471 46 N N 4.058 122.245 118.700 -0.854 0.000 2.223 46 N HA -0.205 4.535 4.740 -0.001 0.000 0.185 46 N C 1.433 176.934 175.510 -0.014 0.000 1.016 46 N CA 1.635 54.517 53.050 -0.280 0.000 0.863 46 N CB -0.197 38.240 38.487 -0.084 0.000 0.983 46 N HN 0.835 nan 8.380 nan 0.000 0.429 47 W N -0.161 121.139 121.300 0.000 0.000 2.937 47 W HA 0.477 5.136 4.660 -0.001 0.000 0.245 47 W C 1.825 178.397 176.519 0.089 0.000 1.306 47 W CA -0.167 57.279 57.345 0.169 0.000 1.470 47 W CB -0.155 29.334 29.460 0.048 0.000 1.132 47 W HN 0.067 nan 8.180 nan 0.000 0.675 48 A N 2.162 124.782 122.820 -0.334 0.000 2.119 48 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 48 A C 1.954 179.482 177.584 -0.094 0.000 1.153 48 A CA 1.399 53.248 52.037 -0.313 0.000 0.692 48 A CB -1.051 17.596 19.000 -0.588 0.000 0.799 48 A HN 0.688 nan 8.150 nan 0.000 0.458 49 I N -4.248 116.287 120.570 -0.059 0.000 2.830 49 I HA -0.075 4.095 4.170 -0.001 0.000 0.263 49 I C 1.703 177.734 176.117 -0.143 0.000 1.230 49 I CA 0.669 61.927 61.300 -0.070 0.000 1.480 49 I CB -0.360 37.590 38.000 -0.083 0.000 1.095 49 I HN 0.268 nan 8.210 nan 0.000 0.455 50 Y N 2.012 122.366 120.300 0.089 0.000 3.397 50 Y HA 0.348 4.897 4.550 -0.001 0.000 0.242 50 Y C 2.706 178.622 175.900 0.027 0.000 0.866 50 Y CA 1.119 59.267 58.100 0.081 0.000 1.034 50 Y CB -1.314 37.200 38.460 0.089 0.000 1.170 50 Y HN -0.077 nan 8.280 nan 0.000 0.491 51 G N 0.053 108.964 108.800 0.186 0.000 2.547 51 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.221 51 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.221 51 G C 1.557 176.410 174.900 -0.078 0.000 1.140 51 G CA 1.374 46.507 45.100 0.055 0.000 0.760 51 G HN 0.357 nan 8.290 nan 0.000 0.583 52 R N -0.047 120.265 120.500 -0.314 0.000 2.235 52 R HA 0.160 4.500 4.340 -0.001 0.000 0.213 52 R C 1.904 178.234 176.300 0.050 0.000 1.059 52 R CA 0.443 56.371 56.100 -0.287 0.000 0.997 52 R CB -0.184 29.856 30.300 -0.433 0.000 0.884 52 R HN 0.404 nan 8.270 nan 0.000 0.462 53 G N 1.588 110.431 108.800 0.072 0.000 2.305 53 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.287 53 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.287 53 G C -0.529 174.458 174.900 0.145 0.000 1.036 53 G CA 0.724 45.893 45.100 0.115 0.000 0.887 53 G HN 0.549 nan 8.290 nan 0.000 0.505 54 H N 0.193 119.267 119.070 0.005 0.000 2.581 54 H HA 0.598 5.154 4.556 -0.001 0.000 0.308 54 H C 0.370 175.776 175.328 0.130 0.000 1.040 54 H CA -0.652 55.411 56.048 0.025 0.000 1.231 54 H CB 0.321 30.033 29.762 -0.082 0.000 1.396 54 H HN 0.375 nan 8.280 nan 0.000 0.467 55 N N 5.281 123.868 118.700 -0.187 0.000 2.443 55 N HA 0.222 4.961 4.740 -0.001 0.000 0.293 55 N C -1.985 173.326 175.510 -0.333 0.000 1.159 55 N CA -1.765 51.211 53.050 -0.124 0.000 0.904 55 N CB 1.522 39.951 38.487 -0.097 0.000 1.214 55 N HN 0.360 nan 8.380 nan 0.000 0.513 56 P HA -0.179 nan 4.420 nan 0.000 0.216 56 P C 0.479 177.537 177.300 -0.404 0.000 1.150 56 P CA 1.428 64.120 63.100 -0.680 0.000 0.843 56 P CB 0.202 31.430 31.700 -0.788 0.000 0.787 57 Q N -0.940 118.640 119.800 -0.367 0.000 2.437 57 Q HA -0.115 4.224 4.340 -0.001 0.000 0.210 57 Q C 1.177 177.089 176.000 -0.147 0.000 0.972 57 Q CA 1.014 56.670 55.803 -0.243 0.000 0.903 57 Q CB -0.672 27.924 28.738 -0.237 0.000 0.967 57 Q HN 0.344 nan 8.270 nan 0.000 0.486 58 D N -0.659 119.651 120.400 -0.149 0.000 2.348 58 D HA 0.002 4.642 4.640 -0.001 0.000 0.211 58 D C -0.261 176.067 176.300 0.047 0.000 0.998 58 D CA 0.149 54.125 54.000 -0.040 0.000 0.873 58 D CB 0.207 40.992 40.800 -0.026 0.000 0.925 58 D HN 0.153 nan 8.370 nan 0.000 0.524 59 L N 1.067 122.302 121.223 0.020 0.000 2.416 59 L HA 0.072 4.412 4.340 -0.001 0.000 0.272 59 L C 0.585 177.531 176.870 0.127 0.000 1.161 59 L CA 0.148 55.070 54.840 0.137 0.000 0.845 59 L CB 0.461 42.574 42.059 0.088 0.000 1.119 59 L HN -0.358 nan 8.230 nan 0.000 0.464 60 K N 3.142 123.653 120.400 0.185 0.000 2.142 60 K HA 0.307 4.626 4.320 -0.001 0.000 0.250 60 K C 1.158 177.807 176.600 0.081 0.000 1.148 60 K CA 0.284 56.609 56.287 0.064 0.000 1.040 60 K CB 0.298 32.781 32.500 -0.028 0.000 1.569 60 K HN 0.661 nan 8.250 nan 0.000 0.361 61 A N 2.477 125.356 122.820 0.099 0.000 1.940 61 A HA -0.336 3.983 4.320 -0.001 0.000 0.221 61 A C 1.582 179.195 177.584 0.049 0.000 1.190 61 A CA 2.429 54.536 52.037 0.116 0.000 0.647 61 A CB -0.640 18.377 19.000 0.029 0.000 0.821 61 A HN 0.829 nan 8.150 nan 0.000 0.457 62 D N -0.175 120.208 120.400 -0.028 0.000 2.265 62 D HA -0.239 4.401 4.640 -0.001 0.000 0.208 62 D C 1.747 177.973 176.300 -0.122 0.000 0.977 62 D CA 1.281 55.245 54.000 -0.060 0.000 0.871 62 D CB -0.456 40.308 40.800 -0.060 0.000 0.925 62 D HN 0.823 nan 8.370 nan 0.000 0.485 63 Q N -0.526 119.108 119.800 -0.276 0.000 2.360 63 Q HA 0.145 4.484 4.340 -0.001 0.000 0.202 63 Q C -0.497 175.144 176.000 -0.599 0.000 0.915 63 Q CA -0.154 55.363 55.803 -0.477 0.000 0.943 63 Q CB -0.015 28.318 28.738 -0.674 0.000 1.064 63 Q HN 0.291 nan 8.270 nan 0.000 0.511 64 F N -0.042 119.929 119.950 0.035 0.000 2.579 64 F HA 0.365 4.892 4.527 -0.001 0.000 0.324 64 F C 1.027 176.869 175.800 0.070 0.000 1.058 64 F CA -0.738 57.315 58.000 0.088 0.000 0.944 64 F CB 2.157 41.213 39.000 0.094 0.000 1.245 64 F HN -0.022 nan 8.300 nan 0.000 0.477 65 T N -4.059 110.691 114.554 0.327 0.000 2.959 65 T HA 0.272 4.621 4.350 -0.001 0.000 0.254 65 T C -0.052 174.593 174.700 -0.092 0.000 1.003 65 T CA 0.170 62.337 62.100 0.112 0.000 0.950 65 T CB -0.058 68.906 68.868 0.159 0.000 1.090 65 T HN 0.528 nan 8.240 nan 0.000 0.503 66 H N 0.118 119.321 119.070 0.222 0.000 2.947 66 H HA 0.521 5.076 4.556 -0.001 0.000 0.354 66 H C -1.350 174.048 175.328 0.118 0.000 1.085 66 H CA -0.775 55.387 56.048 0.190 0.000 1.253 66 H CB 2.128 32.039 29.762 0.248 0.000 1.757 66 H HN 0.193 nan 8.280 nan 0.000 0.523 67 I N 4.383 125.063 120.570 0.182 0.000 2.418 67 I HA 0.207 4.377 4.170 -0.001 0.000 0.287 67 I C -0.338 175.848 176.117 0.114 0.000 1.008 67 I CA -0.597 60.744 61.300 0.068 0.000 1.104 67 I CB 1.997 40.009 38.000 0.020 0.000 1.264 67 I HN 0.217 nan 8.210 nan 0.000 0.438 68 L N 6.481 127.704 121.223 0.000 0.000 2.257 68 L HA 0.317 4.657 4.340 -0.001 0.000 0.290 68 L C -0.701 176.213 176.870 0.074 0.000 1.044 68 L CA -0.651 54.160 54.840 -0.047 0.000 0.810 68 L CB 0.494 42.284 42.059 -0.449 0.000 1.193 68 L HN 0.480 nan 8.230 nan 0.000 0.425 69 Y N 3.680 123.998 120.300 0.030 0.000 2.452 69 Y HA 0.508 5.058 4.550 -0.001 0.000 0.348 69 Y C 0.249 176.139 175.900 -0.016 0.000 0.985 69 Y CA -0.639 57.511 58.100 0.083 0.000 1.214 69 Y CB 0.778 39.353 38.460 0.191 0.000 1.136 69 Y HN 0.623 nan 8.280 nan 0.000 0.523 70 A N 6.162 128.700 122.820 -0.471 0.000 2.324 70 A HA 0.774 5.093 4.320 -0.001 0.000 0.330 70 A C -1.734 175.566 177.584 -0.473 0.000 1.165 70 A CA -0.384 51.251 52.037 -0.671 0.000 0.813 70 A CB 0.465 18.620 19.000 -1.408 0.000 1.197 70 A HN 0.624 nan 8.150 nan 0.000 0.484 71 F N 0.226 120.255 119.950 0.131 0.000 2.588 71 F HA 0.648 5.174 4.527 -0.001 0.000 0.310 71 F C 0.488 176.428 175.800 0.234 0.000 1.082 71 F CA -0.427 57.719 58.000 0.243 0.000 0.929 71 F CB 2.236 41.447 39.000 0.351 0.000 1.254 71 F HN 0.775 nan 8.300 nan 0.000 0.455 72 A N 2.188 125.216 122.820 0.346 0.000 2.293 72 A HA 0.631 4.951 4.320 -0.001 0.000 0.302 72 A C -0.460 177.039 177.584 -0.143 0.000 1.119 72 A CA -0.446 51.620 52.037 0.049 0.000 0.823 72 A CB 0.702 19.688 19.000 -0.025 0.000 1.097 72 A HN 0.681 nan 8.150 nan 0.000 0.491 73 N N -0.649 117.654 118.700 -0.662 0.000 2.485 73 N HA 0.678 5.417 4.740 -0.001 0.000 0.280 73 N C -1.293 173.786 175.510 -0.717 0.000 1.205 73 N CA -0.472 51.984 53.050 -0.989 0.000 0.959 73 N CB 0.935 38.500 38.487 -1.536 0.000 1.206 73 N HN 0.425 nan 8.380 nan 0.000 0.545 74 I N 0.694 120.978 120.570 -0.477 0.000 2.465 74 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 74 I C 0.344 176.445 176.117 -0.026 0.000 1.014 74 I CA -0.621 60.548 61.300 -0.217 0.000 1.093 74 I CB 1.814 39.617 38.000 -0.328 0.000 1.267 74 I HN 0.334 nan 8.210 nan 0.000 0.431 75 R N 5.859 126.412 120.500 0.087 0.000 2.459 75 R HA 0.419 4.758 4.340 -0.001 0.000 0.281 75 R C -1.712 174.573 176.300 -0.025 0.000 1.050 75 R CA -1.423 54.693 56.100 0.027 0.000 1.055 75 R CB 0.778 31.057 30.300 -0.035 0.000 1.045 75 R HN 0.290 nan 8.270 nan 0.000 0.495 76 P HA -0.194 nan 4.420 nan 0.000 0.220 76 P C 0.505 177.792 177.300 -0.021 0.000 1.144 76 P CA 1.377 64.453 63.100 -0.041 0.000 0.800 76 P CB 0.230 31.906 31.700 -0.040 0.000 0.772 77 S N -2.503 113.187 115.700 -0.016 0.000 2.436 77 S HA 0.140 4.609 4.470 -0.001 0.000 0.228 77 S C 1.776 176.392 174.600 0.026 0.000 1.014 77 S CA 1.102 59.301 58.200 -0.002 0.000 0.950 77 S CB -0.812 62.380 63.200 -0.013 0.000 0.784 77 S HN 0.280 nan 8.310 nan 0.000 0.504 78 G N 0.782 109.607 108.800 0.041 0.000 2.421 78 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.188 78 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.188 78 G C -0.163 174.781 174.900 0.073 0.000 1.001 78 G CA -0.049 45.120 45.100 0.114 0.000 0.693 78 G HN 0.644 nan 8.290 nan 0.000 0.479 79 E N 1.486 121.695 120.200 0.015 0.000 2.493 79 E HA 0.355 4.704 4.350 -0.001 0.000 0.255 79 E C 0.229 176.823 176.600 -0.010 0.000 0.999 79 E CA -0.148 56.241 56.400 -0.018 0.000 0.934 79 E CB 0.524 30.211 29.700 -0.022 0.000 0.940 79 E HN 0.147 nan 8.360 nan 0.000 0.473 80 V N 6.440 126.279 119.914 -0.125 0.000 2.546 80 V HA 0.298 4.417 4.120 -0.001 0.000 0.284 80 V C -0.417 175.693 176.094 0.026 0.000 1.050 80 V CA -0.171 62.026 62.300 -0.173 0.000 0.981 80 V CB 0.311 31.875 31.823 -0.430 0.000 0.990 80 V HN 0.633 nan 8.190 nan 0.000 0.474 81 Y N 2.101 122.315 120.300 -0.143 0.000 2.571 81 Y HA 0.736 5.285 4.550 -0.001 0.000 0.341 81 Y C -0.898 174.983 175.900 -0.032 0.000 1.076 81 Y CA -1.657 56.397 58.100 -0.077 0.000 1.029 81 Y CB 1.101 39.518 38.460 -0.072 0.000 1.308 81 Y HN 0.400 nan 8.280 nan 0.000 0.461 82 L N 2.997 124.269 121.223 0.082 0.000 2.490 82 L HA 0.117 4.456 4.340 -0.001 0.000 0.274 82 L C 1.289 178.184 176.870 0.043 0.000 1.201 82 L CA 0.453 55.340 54.840 0.079 0.000 0.869 82 L CB 1.092 43.254 42.059 0.172 0.000 1.123 82 L HN 1.023 nan 8.230 nan 0.000 0.484 83 S N 0.029 115.749 115.700 0.032 0.000 2.436 83 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 83 S C 0.538 175.262 174.600 0.207 0.000 1.014 83 S CA 0.306 58.541 58.200 0.058 0.000 0.950 83 S CB 0.105 63.405 63.200 0.167 0.000 0.784 83 S HN 0.733 nan 8.310 nan 0.000 0.504 84 D N 1.633 122.192 120.400 0.264 0.000 2.375 84 D HA 0.250 4.889 4.640 -0.001 0.000 0.259 84 D C 1.138 177.625 176.300 0.311 0.000 1.235 84 D CA 0.151 54.337 54.000 0.311 0.000 0.924 84 D CB 1.435 42.466 40.800 0.385 0.000 1.143 84 D HN 0.227 nan 8.370 nan 0.000 0.529 85 T N 0.464 115.187 114.554 0.282 0.000 2.737 85 T HA -0.199 4.150 4.350 -0.001 0.000 0.269 85 T C 1.801 176.666 174.700 0.274 0.000 1.040 85 T CA 0.661 62.912 62.100 0.252 0.000 1.142 85 T CB -0.457 68.551 68.868 0.233 0.000 0.861 85 T HN 0.589 nan 8.240 nan 0.000 0.456 86 W N 2.214 123.622 121.300 0.180 0.000 2.354 86 W HA -0.028 4.632 4.660 -0.001 0.000 0.315 86 W C 2.641 179.260 176.519 0.167 0.000 1.206 86 W CA 1.423 58.871 57.345 0.172 0.000 1.290 86 W CB -0.565 29.014 29.460 0.199 0.000 1.152 86 W HN 0.429 nan 8.180 nan 0.000 0.489 87 A N 0.723 123.699 122.820 0.261 0.000 1.898 87 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 87 A C 1.657 179.332 177.584 0.152 0.000 1.181 87 A CA 2.025 54.159 52.037 0.162 0.000 0.620 87 A CB -1.005 18.205 19.000 0.350 0.000 0.819 87 A HN 0.277 nan 8.150 nan 0.000 0.442 88 D N -0.683 119.847 120.400 0.217 0.000 2.091 88 D HA -0.086 4.554 4.640 -0.001 0.000 0.199 88 D C 2.032 178.322 176.300 -0.016 0.000 0.980 88 D CA 2.389 56.500 54.000 0.184 0.000 0.831 88 D CB -0.442 40.510 40.800 0.253 0.000 0.987 88 D HN 0.617 nan 8.370 nan 0.000 0.460 89 T N -3.247 111.286 114.554 -0.034 0.000 2.954 89 T HA 0.090 4.440 4.350 -0.001 0.000 0.252 89 T C 1.013 175.637 174.700 -0.126 0.000 0.983 89 T CA -0.205 61.820 62.100 -0.125 0.000 0.941 89 T CB 0.364 69.169 68.868 -0.104 0.000 1.141 89 T HN -0.233 nan 8.240 nan 0.000 0.500 90 D N 1.426 121.737 120.400 -0.149 0.000 2.277 90 D HA 0.153 4.793 4.640 -0.001 0.000 0.209 90 D C 0.822 176.796 176.300 -0.544 0.000 0.970 90 D CA 0.471 54.354 54.000 -0.194 0.000 0.874 90 D CB -0.028 40.779 40.800 0.011 0.000 0.982 90 D HN 0.445 nan 8.370 nan 0.000 0.504 91 K N 1.062 120.835 120.400 -1.045 0.000 2.484 91 K HA -0.045 4.274 4.320 -0.001 0.000 0.280 91 K C -0.769 175.478 176.600 -0.587 0.000 1.013 91 K CA 0.102 55.670 56.287 -1.199 0.000 1.029 91 K CB 0.195 31.960 32.500 -1.225 0.000 0.902 91 K HN -0.025 nan 8.250 nan 0.000 0.481 92 H N 2.821 121.549 119.070 -0.569 0.000 2.552 92 H HA 0.205 4.761 4.556 -0.001 0.000 0.311 92 H C -1.039 174.044 175.328 -0.407 0.000 1.071 92 H CA -0.072 55.685 56.048 -0.485 0.000 1.307 92 H CB 0.410 29.780 29.762 -0.654 0.000 1.416 92 H HN 0.422 nan 8.280 nan 0.000 0.464 93 Y N 3.076 123.280 120.300 -0.161 0.000 2.453 93 Y HA 0.287 4.837 4.550 -0.001 0.000 0.326 93 Y C -1.812 174.026 175.900 -0.103 0.000 1.186 93 Y CA -2.642 55.396 58.100 -0.104 0.000 1.200 93 Y CB 0.713 39.100 38.460 -0.122 0.000 1.247 93 Y HN 0.589 nan 8.280 nan 0.000 0.482 94 P HA 0.029 nan 4.420 nan 0.000 0.260 94 P C 0.475 177.778 177.300 0.005 0.000 1.172 94 P CA 1.956 65.085 63.100 0.048 0.000 0.760 94 P CB 0.222 31.958 31.700 0.060 0.000 0.773 95 G N 2.158 110.938 108.800 -0.034 0.000 2.218 95 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.216 95 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.216 95 G C -0.271 174.572 174.900 -0.095 0.000 0.994 95 G CA -0.460 44.609 45.100 -0.051 0.000 0.637 95 G HN 0.505 nan 8.290 nan 0.000 0.505 96 D N 1.831 122.129 120.400 -0.170 0.000 2.313 96 D HA 0.488 5.127 4.640 -0.001 0.000 0.239 96 D C 0.714 176.711 176.300 -0.505 0.000 1.142 96 D CA 0.090 53.916 54.000 -0.290 0.000 0.847 96 D CB 1.186 41.689 40.800 -0.494 0.000 1.082 96 D HN 0.369 nan 8.370 nan 0.000 0.480 97 K N 1.299 121.491 120.400 -0.347 0.000 2.138 97 K HA 0.210 4.529 4.320 -0.001 0.000 0.251 97 K C 0.576 176.878 176.600 -0.497 0.000 1.015 97 K CA -0.289 55.771 56.287 -0.378 0.000 0.917 97 K CB 1.076 33.523 32.500 -0.090 0.000 1.021 97 K HN 0.473 nan 8.250 nan 0.000 0.485 98 W N -0.072 121.222 121.300 -0.009 0.000 2.907 98 W HA 0.037 4.697 4.660 -0.001 0.000 0.271 98 W C 0.700 177.224 176.519 0.008 0.000 1.253 98 W CA -0.139 57.175 57.345 -0.051 0.000 1.501 98 W CB 0.426 29.823 29.460 -0.105 0.000 1.047 98 W HN 0.613 nan 8.180 nan 0.000 0.610 99 D N 0.011 120.539 120.400 0.213 0.000 2.501 99 D HA 0.033 4.673 4.640 -0.001 0.000 0.226 99 D C -0.183 176.186 176.300 0.116 0.000 1.198 99 D CA -0.077 54.014 54.000 0.153 0.000 0.830 99 D CB -0.862 40.014 40.800 0.128 0.000 1.014 99 D HN 0.076 nan 8.370 nan 0.000 0.496 100 E N 2.391 122.666 120.200 0.124 0.000 2.392 100 E HA 0.164 4.513 4.350 -0.001 0.000 0.264 100 E C -1.870 174.787 176.600 0.095 0.000 1.024 100 E CA -1.288 55.174 56.400 0.103 0.000 0.903 100 E CB 0.468 30.240 29.700 0.121 0.000 0.963 100 E HN 0.262 nan 8.360 nan 0.000 0.432 101 P HA 0.086 nan 4.420 nan 0.000 0.271 101 P C 0.389 177.719 177.300 0.049 0.000 1.216 101 P CA 0.199 63.330 63.100 0.052 0.000 0.776 101 P CB 0.908 32.629 31.700 0.036 0.000 0.881 102 G N 2.551 111.380 108.800 0.049 0.000 2.642 102 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.231 102 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.231 102 G C -0.469 174.469 174.900 0.064 0.000 1.338 102 G CA -0.313 44.812 45.100 0.042 0.000 0.883 102 G HN 0.837 nan 8.290 nan 0.000 0.570 103 N N 1.546 120.278 118.700 0.054 0.000 2.444 103 N HA 0.473 5.212 4.740 -0.001 0.000 0.271 103 N C -0.377 175.232 175.510 0.164 0.000 1.069 103 N CA -0.292 52.819 53.050 0.101 0.000 0.965 103 N CB 0.222 38.724 38.487 0.024 0.000 1.092 103 N HN 0.610 nan 8.380 nan 0.000 0.476 104 N N 1.422 120.222 118.700 0.166 0.000 2.262 104 N HA 0.428 5.167 4.740 -0.001 0.000 0.295 104 N C -1.295 173.959 175.510 -0.427 0.000 1.161 104 N CA -0.523 52.475 53.050 -0.086 0.000 0.767 104 N CB 2.056 40.437 38.487 -0.176 0.000 1.499 104 N HN 0.267 nan 8.380 nan 0.000 0.476 105 V N -0.719 118.631 119.914 -0.940 0.000 2.581 105 V HA 0.670 4.790 4.120 -0.001 0.000 0.303 105 V C -0.890 174.463 176.094 -1.236 0.000 1.041 105 V CA -0.471 61.179 62.300 -1.083 0.000 0.907 105 V CB 0.947 32.011 31.823 -1.266 0.000 0.994 105 V HN 0.679 nan 8.190 nan 0.000 0.442 106 Y N 1.755 121.781 120.300 -0.456 0.000 3.334 106 Y HA 0.851 5.400 4.550 -0.001 0.000 0.288 106 Y C 1.377 177.069 175.900 -0.348 0.000 1.847 106 Y CA 0.231 58.060 58.100 -0.451 0.000 0.836 106 Y CB 0.091 38.143 38.460 -0.680 0.000 1.351 106 Y HN 1.175 nan 8.280 nan 0.000 0.673 107 G N 0.066 108.807 108.800 -0.099 0.000 2.641 107 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.254 107 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.254 107 G C 0.676 175.583 174.900 0.011 0.000 1.315 107 G CA -0.179 44.883 45.100 -0.063 0.000 0.907 107 G HN 0.834 nan 8.290 nan 0.000 0.572 108 C N 0.152 119.458 119.300 0.009 0.000 2.432 108 C HA 0.026 4.485 4.460 -0.001 0.000 0.280 108 C C 2.983 177.754 174.990 -0.366 0.000 1.353 108 C CA 0.973 59.911 59.018 -0.133 0.000 1.766 108 C CB -1.432 26.372 27.740 0.106 0.000 1.924 108 C HN 0.530 nan 8.230 nan 0.000 0.509 109 I N 1.846 122.176 120.570 -0.400 0.000 2.127 109 I HA -0.212 3.957 4.170 -0.001 0.000 0.241 109 I C 2.571 178.418 176.117 -0.450 0.000 1.075 109 I CA 1.727 62.719 61.300 -0.514 0.000 1.334 109 I CB -1.345 36.377 38.000 -0.463 0.000 1.040 109 I HN 0.438 nan 8.210 nan 0.000 0.405 110 K N 0.429 120.598 120.400 -0.385 0.000 2.057 110 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 110 K C 2.081 178.524 176.600 -0.261 0.000 1.049 110 K CA 1.258 57.346 56.287 -0.331 0.000 0.931 110 K CB 0.073 32.375 32.500 -0.331 0.000 0.714 110 K HN 0.257 nan 8.250 nan 0.000 0.440 111 Q N -0.058 119.557 119.800 -0.308 0.000 2.170 111 Q HA -0.138 4.202 4.340 -0.001 0.000 0.203 111 Q C 2.040 177.843 176.000 -0.328 0.000 0.976 111 Q CA 1.130 56.726 55.803 -0.344 0.000 0.858 111 Q CB -0.181 28.262 28.738 -0.491 0.000 0.907 111 Q HN 0.397 nan 8.270 nan 0.000 0.433 112 M N -0.949 118.433 119.600 -0.363 0.000 2.132 112 M HA -0.140 4.339 4.480 -0.001 0.000 0.263 112 M C 2.027 178.162 176.300 -0.274 0.000 1.065 112 M CA 1.177 56.273 55.300 -0.340 0.000 1.122 112 M CB -1.126 31.226 32.600 -0.414 0.000 1.365 112 M HN 0.186 nan 8.290 nan 0.000 0.411 113 Y N 1.005 121.079 120.300 -0.376 0.000 2.242 113 Y HA -0.143 4.406 4.550 -0.001 0.000 0.291 113 Y C 2.135 177.906 175.900 -0.216 0.000 1.137 113 Y CA 1.473 59.390 58.100 -0.306 0.000 1.181 113 Y CB -0.274 37.984 38.460 -0.337 0.000 0.989 113 Y HN 0.089 nan 8.280 nan 0.000 0.527 114 L N -0.638 120.501 121.223 -0.140 0.000 2.083 114 L HA -0.263 4.076 4.340 -0.001 0.000 0.209 114 L C 2.307 179.055 176.870 -0.202 0.000 1.083 114 L CA 1.180 55.927 54.840 -0.155 0.000 0.752 114 L CB -0.614 41.364 42.059 -0.135 0.000 0.899 114 L HN 0.301 nan 8.230 nan 0.000 0.433 115 L N -0.548 120.547 121.223 -0.213 0.000 2.093 115 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 115 L C 2.658 179.415 176.870 -0.189 0.000 1.085 115 L CA 1.180 55.914 54.840 -0.177 0.000 0.755 115 L CB -0.497 41.465 42.059 -0.162 0.000 0.904 115 L HN 0.224 nan 8.230 nan 0.000 0.435 116 K N 0.409 120.651 120.400 -0.264 0.000 2.097 116 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 116 K C 2.097 178.516 176.600 -0.302 0.000 1.049 116 K CA 1.199 57.316 56.287 -0.283 0.000 0.933 116 K CB -0.085 32.187 32.500 -0.380 0.000 0.717 116 K HN 0.311 nan 8.250 nan 0.000 0.442 117 K N 0.731 120.909 120.400 -0.370 0.000 2.057 117 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 117 K C 1.883 178.389 176.600 -0.156 0.000 1.049 117 K CA 1.500 57.627 56.287 -0.267 0.000 0.931 117 K CB -0.130 32.236 32.500 -0.223 0.000 0.714 117 K HN 0.125 nan 8.250 nan 0.000 0.440 118 N N 0.410 119.027 118.700 -0.138 0.000 2.354 118 N HA -0.106 4.633 4.740 -0.001 0.000 0.179 118 N C -0.102 175.360 175.510 -0.080 0.000 1.021 118 N CA 0.475 53.468 53.050 -0.095 0.000 0.887 118 N CB 0.270 38.706 38.487 -0.085 0.000 0.974 118 N HN -0.042 nan 8.380 nan 0.000 0.437 119 N N 0.348 118.994 118.700 -0.089 0.000 2.623 119 N HA 0.183 4.922 4.740 -0.001 0.000 0.256 119 N C -0.273 175.192 175.510 -0.075 0.000 1.045 119 N CA -0.426 52.584 53.050 -0.066 0.000 0.863 119 N CB 0.444 38.904 38.487 -0.045 0.000 1.182 119 N HN -0.054 nan 8.380 nan 0.000 0.523 120 R N 1.545 122.003 120.500 -0.069 0.000 2.293 120 R HA -0.042 4.297 4.340 -0.001 0.000 0.219 120 R C 0.569 176.835 176.300 -0.056 0.000 1.091 120 R CA 0.524 56.584 56.100 -0.067 0.000 1.004 120 R CB -0.556 29.711 30.300 -0.055 0.000 0.865 120 R HN 0.530 nan 8.270 nan 0.000 0.469 121 N N 0.261 118.932 118.700 -0.048 0.000 2.280 121 N HA -0.019 4.720 4.740 -0.001 0.000 0.192 121 N C -0.647 174.826 175.510 -0.062 0.000 1.109 121 N CA -0.049 52.974 53.050 -0.045 0.000 0.855 121 N CB 0.233 38.704 38.487 -0.026 0.000 0.974 121 N HN -0.026 nan 8.380 nan 0.000 0.482 122 L N 1.083 122.270 121.223 -0.060 0.000 2.257 122 L HA 0.453 4.792 4.340 -0.001 0.000 0.290 122 L C -0.743 176.083 176.870 -0.075 0.000 1.044 122 L CA -0.355 54.451 54.840 -0.056 0.000 0.810 122 L CB 0.642 42.686 42.059 -0.026 0.000 1.193 122 L HN -0.161 nan 8.230 nan 0.000 0.425 123 K N 2.269 122.597 120.400 -0.119 0.000 2.123 123 K HA 0.730 5.049 4.320 -0.001 0.000 0.259 123 K C -0.427 176.225 176.600 0.088 0.000 0.960 123 K CA -0.438 55.826 56.287 -0.039 0.000 0.872 123 K CB 1.759 34.188 32.500 -0.119 0.000 1.079 123 K HN 0.710 nan 8.250 nan 0.000 0.440 124 T N -0.495 114.172 114.554 0.188 0.000 2.887 124 T HA 0.779 5.128 4.350 -0.001 0.000 0.288 124 T C -0.755 174.218 174.700 0.456 0.000 1.021 124 T CA -0.919 61.362 62.100 0.301 0.000 1.000 124 T CB 0.761 69.775 68.868 0.244 0.000 1.034 124 T HN 0.164 nan 8.240 nan 0.000 0.467 125 L N 1.983 123.427 121.223 0.368 0.000 2.388 125 L HA 0.525 4.865 4.340 -0.001 0.000 0.264 125 L C -0.584 176.156 176.870 -0.217 0.000 0.998 125 L CA -0.969 53.962 54.840 0.152 0.000 0.817 125 L CB 2.288 44.423 42.059 0.126 0.000 1.338 125 L HN 0.667 nan 8.230 nan 0.000 0.414 126 L N 2.137 123.004 121.223 -0.594 0.000 2.278 126 L HA 0.417 4.757 4.340 -0.001 0.000 0.287 126 L C -0.117 176.652 176.870 -0.167 0.000 1.072 126 L CA 0.158 54.557 54.840 -0.734 0.000 0.819 126 L CB 1.371 42.897 42.059 -0.888 0.000 1.176 126 L HN 0.687 nan 8.230 nan 0.000 0.435 127 S N 6.130 121.836 115.700 0.011 0.000 2.422 127 S HA 0.535 5.004 4.470 -0.001 0.000 0.298 127 S C -0.315 174.530 174.600 0.408 0.000 1.118 127 S CA -0.604 57.743 58.200 0.245 0.000 1.083 127 S CB 0.252 63.642 63.200 0.316 0.000 0.971 127 S HN 0.530 nan 8.310 nan 0.000 0.478 128 I N 4.933 125.747 120.570 0.407 0.000 2.377 128 I HA 0.639 4.808 4.170 -0.001 0.000 0.293 128 I C 1.052 177.449 176.117 0.467 0.000 0.987 128 I CA -0.053 61.477 61.300 0.384 0.000 1.185 128 I CB 1.373 39.559 38.000 0.310 0.000 1.341 128 I HN 0.921 nan 8.210 nan 0.000 0.455 129 G N 4.123 113.079 108.800 0.260 0.000 2.964 129 G HA2 0.281 4.240 3.960 -0.001 0.000 0.229 129 G HA3 0.281 4.240 3.960 -0.001 0.000 0.229 129 G C 0.177 174.793 174.900 -0.473 0.000 1.395 129 G CA 0.009 45.151 45.100 0.069 0.000 1.060 129 G HN 1.688 nan 8.290 nan 0.000 0.568 130 G N -2.247 106.131 108.800 -0.702 0.000 2.707 130 G HA2 0.030 3.989 3.960 -0.001 0.000 0.686 130 G HA3 0.030 3.989 3.960 -0.001 0.000 0.686 130 G C 0.764 175.332 174.900 -0.554 0.000 1.315 130 G CA 0.515 44.839 45.100 -1.293 0.000 0.832 130 G HN 1.652 nan 8.290 nan 0.000 0.573 131 W N 0.077 121.060 121.300 -0.528 0.000 2.317 131 W HA -0.186 4.473 4.660 -0.001 0.000 0.318 131 W C 2.566 178.895 176.519 -0.316 0.000 1.227 131 W CA 2.808 59.941 57.345 -0.354 0.000 1.269 131 W CB -0.783 28.503 29.460 -0.289 0.000 1.155 131 W HN 0.695 nan 8.180 nan 0.000 0.484 132 T N -0.665 113.783 114.554 -0.177 0.000 2.777 132 T HA -0.231 4.118 4.350 -0.001 0.000 0.266 132 T C 1.362 175.918 174.700 -0.240 0.000 1.040 132 T CA 1.645 63.588 62.100 -0.262 0.000 1.141 132 T CB -0.777 67.817 68.868 -0.456 0.000 0.868 132 T HN 0.245 nan 8.240 nan 0.000 0.444 133 Y N 0.847 121.017 120.300 -0.216 0.000 2.490 133 Y HA 0.161 4.710 4.550 -0.001 0.000 0.281 133 Y C 2.758 178.442 175.900 -0.361 0.000 1.174 133 Y CA -0.642 57.292 58.100 -0.276 0.000 1.295 133 Y CB -0.072 38.206 38.460 -0.304 0.000 1.062 133 Y HN 0.116 nan 8.280 nan 0.000 0.522 134 S N 1.099 116.687 115.700 -0.187 0.000 2.387 134 S HA -0.150 4.320 4.470 -0.001 0.000 0.230 134 S C -0.775 173.728 174.600 -0.163 0.000 1.035 134 S CA 1.389 59.505 58.200 -0.140 0.000 1.014 134 S CB -1.097 61.976 63.200 -0.211 0.000 0.836 134 S HN 0.367 nan 8.310 nan 0.000 0.466 135 P HA 0.022 nan 4.420 nan 0.000 0.228 135 P C 0.540 177.738 177.300 -0.170 0.000 1.151 135 P CA 0.749 63.783 63.100 -0.111 0.000 0.770 135 P CB -0.104 31.551 31.700 -0.076 0.000 0.786 136 N N -1.819 116.706 118.700 -0.292 0.000 2.449 136 N HA 0.063 4.802 4.740 -0.001 0.000 0.191 136 N C 0.883 176.091 175.510 -0.503 0.000 1.161 136 N CA 0.443 53.280 53.050 -0.354 0.000 0.863 136 N CB -0.394 37.872 38.487 -0.369 0.000 0.980 136 N HN 0.199 nan 8.380 nan 0.000 0.458 137 F N 1.763 121.365 119.950 -0.579 0.000 2.220 137 F HA 0.008 4.534 4.527 -0.001 0.000 0.290 137 F C 2.260 177.636 175.800 -0.705 0.000 1.080 137 F CA 0.607 58.037 58.000 -0.949 0.000 1.318 137 F CB -0.302 37.363 39.000 -2.225 0.000 1.063 137 F HN -0.003 nan 8.300 nan 0.000 0.498 138 K N 0.016 120.270 120.400 -0.243 0.000 2.049 138 K HA -0.248 4.071 4.320 -0.001 0.000 0.219 138 K C 1.725 178.335 176.600 0.015 0.000 1.056 138 K CA 2.500 58.813 56.287 0.044 0.000 0.946 138 K CB -1.542 31.036 32.500 0.130 0.000 0.723 138 K HN 0.143 nan 8.250 nan 0.000 0.453 139 T N 1.746 116.283 114.554 -0.028 0.000 2.595 139 T HA -0.087 4.262 4.350 -0.001 0.000 0.264 139 T C -0.865 173.829 174.700 -0.009 0.000 1.058 139 T CA 1.741 63.833 62.100 -0.014 0.000 1.166 139 T CB -1.106 67.746 68.868 -0.027 0.000 0.863 139 T HN 0.369 nan 8.240 nan 0.000 0.415 140 P HA 0.041 nan 4.420 nan 0.000 0.220 140 P C 1.179 178.486 177.300 0.012 0.000 1.148 140 P CA 1.188 64.292 63.100 0.007 0.000 0.803 140 P CB -0.160 31.559 31.700 0.031 0.000 0.782 141 A N 0.855 123.666 122.820 -0.015 0.000 2.067 141 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 141 A C 2.334 179.963 177.584 0.075 0.000 1.156 141 A CA 1.478 53.529 52.037 0.023 0.000 0.683 141 A CB -1.290 17.741 19.000 0.051 0.000 0.808 141 A HN 0.365 nan 8.150 nan 0.000 0.455 142 S N -0.418 115.323 115.700 0.068 0.000 2.507 142 S HA 0.014 4.483 4.470 -0.001 0.000 0.235 142 S C 0.886 175.515 174.600 0.048 0.000 0.988 142 S CA 1.034 59.274 58.200 0.067 0.000 0.944 142 S CB -0.868 62.367 63.200 0.058 0.000 0.762 142 S HN 0.832 nan 8.310 nan 0.000 0.526 143 T N -2.605 111.973 114.554 0.041 0.000 2.896 143 T HA 0.503 4.852 4.350 -0.001 0.000 0.297 143 T C 0.293 175.013 174.700 0.034 0.000 1.108 143 T CA -0.831 61.289 62.100 0.034 0.000 1.004 143 T CB 1.697 70.582 68.868 0.027 0.000 1.159 143 T HN -0.156 nan 8.240 nan 0.000 0.499 144 E N 0.891 121.109 120.200 0.030 0.000 2.085 144 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 144 E C 1.694 178.314 176.600 0.034 0.000 0.994 144 E CA 1.730 58.148 56.400 0.029 0.000 0.801 144 E CB -0.075 29.639 29.700 0.024 0.000 0.743 144 E HN 0.788 nan 8.360 nan 0.000 0.453 145 E N -0.340 119.878 120.200 0.031 0.000 2.038 145 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 145 E C 2.123 178.750 176.600 0.045 0.000 1.000 145 E CA 1.317 57.736 56.400 0.033 0.000 0.803 145 E CB -0.786 28.929 29.700 0.024 0.000 0.750 145 E HN 0.348 nan 8.360 nan 0.000 0.448 146 G N 0.543 109.370 108.800 0.046 0.000 2.422 146 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 146 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 146 G C 1.530 176.492 174.900 0.104 0.000 1.146 146 G CA 0.781 45.920 45.100 0.064 0.000 0.769 146 G HN 0.093 nan 8.290 nan 0.000 0.547 147 R N 0.019 120.566 120.500 0.078 0.000 2.066 147 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 147 R C 2.573 178.949 176.300 0.128 0.000 1.131 147 R CA 1.062 57.211 56.100 0.082 0.000 0.955 147 R CB -0.140 30.179 30.300 0.033 0.000 0.851 147 R HN 0.088 nan 8.270 nan 0.000 0.432 148 K N 0.931 121.384 120.400 0.088 0.000 2.147 148 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 148 K C 1.918 178.575 176.600 0.095 0.000 1.049 148 K CA 1.189 57.525 56.287 0.081 0.000 0.936 148 K CB -0.112 32.418 32.500 0.051 0.000 0.722 148 K HN -0.039 nan 8.250 nan 0.000 0.446 149 K N 0.556 121.015 120.400 0.098 0.000 2.025 149 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 149 K C 1.967 178.632 176.600 0.107 0.000 1.049 149 K CA 0.879 57.213 56.287 0.079 0.000 0.933 149 K CB -0.489 32.050 32.500 0.064 0.000 0.714 149 K HN 0.009 nan 8.250 nan 0.000 0.438 150 F N 0.856 120.814 119.950 0.013 0.000 2.069 150 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 150 F C 1.925 177.738 175.800 0.023 0.000 1.113 150 F CA 1.912 59.925 58.000 0.022 0.000 1.214 150 F CB -0.844 38.181 39.000 0.041 0.000 0.978 150 F HN 0.094 nan 8.300 nan 0.000 0.474 151 A N -0.004 123.040 122.820 0.374 0.000 1.908 151 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 151 A C 2.017 179.645 177.584 0.074 0.000 1.181 151 A CA 2.138 54.313 52.037 0.231 0.000 0.627 151 A CB -1.083 18.016 19.000 0.165 0.000 0.818 151 A HN 0.494 nan 8.150 nan 0.000 0.445 152 D N -0.478 119.952 120.400 0.050 0.000 2.097 152 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 152 D C 2.404 178.682 176.300 -0.038 0.000 0.984 152 D CA 2.270 56.275 54.000 0.008 0.000 0.826 152 D CB -0.787 40.023 40.800 0.017 0.000 0.973 152 D HN 0.620 nan 8.370 nan 0.000 0.460 153 T N -0.601 113.914 114.554 -0.064 0.000 2.777 153 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 153 T C 2.162 176.776 174.700 -0.142 0.000 1.040 153 T CA 1.925 63.967 62.100 -0.098 0.000 1.141 153 T CB -0.527 68.279 68.868 -0.103 0.000 0.868 153 T HN 0.136 nan 8.240 nan 0.000 0.444 154 S N 2.546 118.114 115.700 -0.219 0.000 2.368 154 S HA 0.001 4.470 4.470 -0.001 0.000 0.225 154 S C 2.092 176.610 174.600 -0.137 0.000 1.030 154 S CA 0.828 58.891 58.200 -0.227 0.000 0.999 154 S CB -0.942 62.072 63.200 -0.310 0.000 0.844 154 S HN 0.390 nan 8.310 nan 0.000 0.459 155 L N 2.182 123.337 121.223 -0.113 0.000 2.017 155 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 155 L C 2.629 179.384 176.870 -0.192 0.000 1.073 155 L CA 2.316 57.066 54.840 -0.151 0.000 0.745 155 L CB -1.003 40.991 42.059 -0.109 0.000 0.894 155 L HN 0.423 nan 8.230 nan 0.000 0.432 156 K N 0.109 120.432 120.400 -0.129 0.000 2.032 156 K HA -0.233 4.087 4.320 -0.001 0.000 0.209 156 K C 2.144 178.692 176.600 -0.088 0.000 1.048 156 K CA 1.413 57.636 56.287 -0.106 0.000 0.927 156 K CB -0.331 32.130 32.500 -0.066 0.000 0.712 156 K HN 0.280 nan 8.250 nan 0.000 0.441 157 L N 1.503 122.688 121.223 -0.064 0.000 2.093 157 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 157 L C 2.632 179.522 176.870 0.032 0.000 1.085 157 L CA 1.547 56.384 54.840 -0.005 0.000 0.755 157 L CB -1.016 41.038 42.059 -0.008 0.000 0.904 157 L HN 0.356 nan 8.230 nan 0.000 0.435 158 M N 0.065 119.650 119.600 -0.024 0.000 2.086 158 M HA -0.281 4.199 4.480 -0.001 0.000 0.261 158 M C 2.133 178.389 176.300 -0.075 0.000 1.067 158 M CA 2.072 57.385 55.300 0.022 0.000 1.116 158 M CB -0.099 32.444 32.600 -0.095 0.000 1.348 158 M HN 0.263 nan 8.290 nan 0.000 0.407 159 K N -0.693 119.574 120.400 -0.222 0.000 2.155 159 K HA -0.081 4.238 4.320 -0.001 0.000 0.203 159 K C 1.248 177.821 176.600 -0.045 0.000 1.052 159 K CA 1.817 57.991 56.287 -0.190 0.000 0.948 159 K CB -0.501 31.716 32.500 -0.472 0.000 0.728 159 K HN 0.305 nan 8.250 nan 0.000 0.448 160 D N 0.793 121.152 120.400 -0.070 0.000 2.137 160 D HA 0.013 4.652 4.640 -0.001 0.000 0.202 160 D C 1.763 178.031 176.300 -0.054 0.000 0.970 160 D CA 1.029 55.011 54.000 -0.029 0.000 0.837 160 D CB 0.037 40.837 40.800 -0.000 0.000 0.981 160 D HN 0.204 nan 8.370 nan 0.000 0.475 161 L N -0.315 120.845 121.223 -0.105 0.000 2.554 161 L HA 0.201 4.540 4.340 -0.001 0.000 0.226 161 L C 1.176 177.656 176.870 -0.650 0.000 1.137 161 L CA 0.349 55.026 54.840 -0.271 0.000 0.863 161 L CB -0.162 41.865 42.059 -0.054 0.000 0.985 161 L HN 0.068 nan 8.230 nan 0.000 0.451 162 G N 0.079 108.385 108.800 -0.823 0.000 2.212 162 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.255 162 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.255 162 G C -0.106 174.313 174.900 -0.802 0.000 1.062 162 G CA -0.420 43.853 45.100 -1.378 0.000 0.815 162 G HN 0.128 nan 8.290 nan 0.000 0.497 163 F N -0.040 119.755 119.950 -0.258 0.000 2.378 163 F HA 0.446 4.972 4.527 -0.001 0.000 0.325 163 F C 1.377 177.348 175.800 0.285 0.000 1.097 163 F CA -0.737 57.274 58.000 0.018 0.000 1.079 163 F CB 0.909 39.909 39.000 0.001 0.000 1.240 163 F HN 0.005 nan 8.300 nan 0.000 0.519 164 D N 0.723 121.447 120.400 0.540 0.000 2.340 164 D HA 0.245 4.885 4.640 -0.001 0.000 0.220 164 D C 0.788 177.448 176.300 0.600 0.000 1.039 164 D CA 0.599 54.955 54.000 0.594 0.000 0.866 164 D CB 0.585 41.608 40.800 0.373 0.000 0.913 164 D HN 0.683 nan 8.370 nan 0.000 0.523 165 G N 0.737 109.798 108.800 0.435 0.000 2.323 165 G HA2 0.385 4.344 3.960 -0.001 0.000 0.291 165 G HA3 0.385 4.344 3.960 -0.001 0.000 0.291 165 G C -1.728 173.253 174.900 0.134 0.000 1.278 165 G CA -0.722 44.554 45.100 0.293 0.000 0.860 165 G HN 0.107 nan 8.290 nan 0.000 0.504 166 I N -2.154 118.464 120.570 0.080 0.000 2.828 166 I HA 0.866 5.035 4.170 -0.001 0.000 0.302 166 I C -1.748 174.391 176.117 0.035 0.000 1.101 166 I CA -1.041 60.274 61.300 0.025 0.000 1.031 166 I CB 2.692 40.717 38.000 0.042 0.000 1.231 166 I HN 0.515 nan 8.210 nan 0.000 0.427 167 D N 4.709 125.147 120.400 0.063 0.000 2.629 167 D HA 0.589 5.228 4.640 -0.001 0.000 0.250 167 D C -1.310 175.120 176.300 0.218 0.000 1.126 167 D CA -0.347 53.708 54.000 0.092 0.000 0.852 167 D CB 1.862 42.711 40.800 0.081 0.000 1.335 167 D HN 0.622 nan 8.370 nan 0.000 0.518 168 I N 2.952 123.655 120.570 0.222 0.000 2.355 168 I HA 0.295 4.465 4.170 -0.001 0.000 0.288 168 I C -0.741 175.536 176.117 0.267 0.000 0.999 168 I CA -0.806 60.675 61.300 0.301 0.000 1.163 168 I CB 1.604 39.774 38.000 0.283 0.000 1.316 168 I HN 0.263 nan 8.210 nan 0.000 0.454 169 D N 6.584 127.162 120.400 0.297 0.000 2.472 169 D HA 0.154 4.793 4.640 -0.001 0.000 0.234 169 D C -1.070 175.267 176.300 0.061 0.000 1.088 169 D CA -0.128 53.995 54.000 0.205 0.000 0.882 169 D CB 0.912 41.877 40.800 0.275 0.000 1.037 169 D HN 0.332 nan 8.370 nan 0.000 0.520 170 W N 2.620 123.668 121.300 -0.420 0.000 2.294 170 W HA 0.354 5.014 4.660 -0.001 0.000 0.314 170 W C -0.753 175.397 176.519 -0.615 0.000 1.044 170 W CA -1.118 55.807 57.345 -0.701 0.000 1.284 170 W CB 0.504 29.132 29.460 -1.387 0.000 1.231 170 W HN 0.203 nan 8.180 nan 0.000 0.419 171 E N 5.638 125.631 120.200 -0.346 0.000 2.255 171 E HA 0.316 4.666 4.350 -0.001 0.000 0.245 171 E C -1.486 174.684 176.600 -0.716 0.000 0.909 171 E CA -0.223 55.444 56.400 -1.221 0.000 0.747 171 E CB 1.287 29.897 29.700 -1.817 0.000 1.215 171 E HN 0.269 nan 8.360 nan 0.000 0.424 172 Y N 0.919 121.077 120.300 -0.237 0.000 2.571 172 Y HA 0.348 4.897 4.550 -0.001 0.000 0.341 172 Y C -2.329 173.300 175.900 -0.450 0.000 1.076 172 Y CA -2.774 55.132 58.100 -0.323 0.000 1.029 172 Y CB 1.862 40.164 38.460 -0.264 0.000 1.308 172 Y HN 0.323 nan 8.280 nan 0.000 0.461 173 P HA 0.073 nan 4.420 nan 0.000 0.262 173 P C -0.142 176.997 177.300 -0.269 0.000 1.199 173 P CA 0.454 63.103 63.100 -0.750 0.000 0.763 173 P CB 0.606 31.752 31.700 -0.923 0.000 0.790 174 E N 1.827 121.946 120.200 -0.136 0.000 2.216 174 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 174 E C 0.361 176.923 176.600 -0.063 0.000 0.988 174 E CA 0.866 57.228 56.400 -0.063 0.000 0.834 174 E CB 0.031 29.726 29.700 -0.007 0.000 0.772 174 E HN 0.622 nan 8.360 nan 0.000 0.479 175 D N -1.454 118.902 120.400 -0.073 0.000 2.825 175 D HA 0.054 4.693 4.640 -0.001 0.000 0.327 175 D C 0.478 176.744 176.300 -0.056 0.000 1.277 175 D CA -0.669 53.300 54.000 -0.052 0.000 0.950 175 D CB 0.226 41.012 40.800 -0.024 0.000 1.438 175 D HN -0.268 nan 8.370 nan 0.000 0.526 176 E N -0.027 120.153 120.200 -0.034 0.000 2.038 176 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 176 E C 1.720 178.310 176.600 -0.017 0.000 1.000 176 E CA 1.751 58.136 56.400 -0.025 0.000 0.803 176 E CB 0.042 29.734 29.700 -0.013 0.000 0.750 176 E HN 0.423 nan 8.360 nan 0.000 0.448 177 K N 0.280 120.678 120.400 -0.004 0.000 1.987 177 K HA -0.291 4.028 4.320 -0.001 0.000 0.216 177 K C 2.194 178.805 176.600 0.018 0.000 1.051 177 K CA 2.123 58.419 56.287 0.015 0.000 0.942 177 K CB -0.177 32.340 32.500 0.028 0.000 0.722 177 K HN 0.205 nan 8.250 nan 0.000 0.444 178 Q N -0.315 119.486 119.800 0.001 0.000 2.112 178 Q HA -0.187 4.152 4.340 -0.001 0.000 0.206 178 Q C 2.146 178.044 176.000 -0.170 0.000 0.987 178 Q CA 1.614 57.395 55.803 -0.037 0.000 0.858 178 Q CB -0.255 28.427 28.738 -0.093 0.000 0.905 178 Q HN 0.451 nan 8.270 nan 0.000 0.420 179 A N 1.739 124.472 122.820 -0.146 0.000 1.883 179 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 179 A C 1.839 179.425 177.584 0.002 0.000 1.186 179 A CA 1.708 53.688 52.037 -0.096 0.000 0.624 179 A CB -0.512 18.449 19.000 -0.065 0.000 0.822 179 A HN 0.324 nan 8.150 nan 0.000 0.444 180 N N 0.081 118.788 118.700 0.012 0.000 2.216 180 N HA -0.106 4.633 4.740 -0.001 0.000 0.183 180 N C 0.953 176.506 175.510 0.071 0.000 1.017 180 N CA 1.365 54.438 53.050 0.039 0.000 0.861 180 N CB -0.381 38.123 38.487 0.029 0.000 0.986 180 N HN 0.418 nan 8.380 nan 0.000 0.428 181 D N 0.523 120.977 120.400 0.090 0.000 2.178 181 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 181 D C 1.656 178.088 176.300 0.219 0.000 0.974 181 D CA 0.303 54.385 54.000 0.137 0.000 0.841 181 D CB -0.289 40.614 40.800 0.172 0.000 0.953 181 D HN 0.108 nan 8.370 nan 0.000 0.478 182 F N 1.697 121.644 119.950 -0.005 0.000 2.126 182 F HA -0.185 4.341 4.527 -0.001 0.000 0.299 182 F C 2.182 177.959 175.800 -0.039 0.000 1.096 182 F CA 0.601 58.586 58.000 -0.026 0.000 1.255 182 F CB -0.663 38.194 39.000 -0.240 0.000 0.997 182 F HN -0.200 nan 8.300 nan 0.000 0.479 183 V N -0.007 119.944 119.914 0.062 0.000 2.343 183 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 183 V C 2.490 178.566 176.094 -0.031 0.000 1.051 183 V CA 1.346 63.642 62.300 -0.006 0.000 1.036 183 V CB -0.867 30.993 31.823 0.061 0.000 0.654 183 V HN 0.199 nan 8.190 nan 0.000 0.451 184 L N -0.797 120.430 121.223 0.007 0.000 2.083 184 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 184 L C 2.197 179.022 176.870 -0.075 0.000 1.083 184 L CA 1.561 56.382 54.840 -0.033 0.000 0.752 184 L CB -1.132 40.937 42.059 0.016 0.000 0.899 184 L HN 0.306 nan 8.230 nan 0.000 0.433 185 L N -1.374 119.839 121.223 -0.017 0.000 2.027 185 L HA -0.163 4.177 4.340 -0.001 0.000 0.206 185 L C 2.256 179.055 176.870 -0.118 0.000 1.074 185 L CA 1.549 56.356 54.840 -0.054 0.000 0.745 185 L CB -0.514 41.538 42.059 -0.011 0.000 0.898 185 L HN 0.106 nan 8.230 nan 0.000 0.433 186 L N -0.096 121.030 121.223 -0.161 0.000 2.083 186 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 186 L C 2.572 179.139 176.870 -0.505 0.000 1.083 186 L CA 1.748 56.438 54.840 -0.251 0.000 0.752 186 L CB -0.972 40.934 42.059 -0.254 0.000 0.899 186 L HN 0.360 nan 8.230 nan 0.000 0.433 187 K N -0.758 119.177 120.400 -0.775 0.000 2.057 187 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 187 K C 2.053 178.413 176.600 -0.401 0.000 1.049 187 K CA 1.274 56.948 56.287 -1.023 0.000 0.931 187 K CB -0.054 32.018 32.500 -0.714 0.000 0.714 187 K HN 0.287 nan 8.250 nan 0.000 0.440 188 A N 0.777 123.467 122.820 -0.217 0.000 1.877 188 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 188 A C 2.430 180.003 177.584 -0.019 0.000 1.186 188 A CA 1.661 53.654 52.037 -0.074 0.000 0.620 188 A CB -0.988 18.003 19.000 -0.015 0.000 0.822 188 A HN 0.557 nan 8.150 nan 0.000 0.443 189 C N -1.349 117.947 119.300 -0.007 0.000 2.429 189 C HA -0.030 4.429 4.460 -0.001 0.000 0.277 189 C C 2.775 177.792 174.990 0.044 0.000 1.262 189 C CA 1.300 60.358 59.018 0.066 0.000 1.733 189 C CB -1.209 26.601 27.740 0.118 0.000 2.010 189 C HN 0.723 nan 8.230 nan 0.000 0.483 190 R N 1.562 122.055 120.500 -0.011 0.000 2.105 190 R HA -0.124 4.215 4.340 -0.001 0.000 0.239 190 R C 1.874 178.219 176.300 0.075 0.000 1.135 190 R CA 1.751 57.880 56.100 0.049 0.000 0.967 190 R CB -0.530 29.808 30.300 0.064 0.000 0.861 190 R HN 0.620 nan 8.270 nan 0.000 0.442 191 E N -0.726 119.494 120.200 0.034 0.000 2.107 191 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 191 E C 1.902 178.552 176.600 0.083 0.000 0.982 191 E CA 0.978 57.413 56.400 0.058 0.000 0.809 191 E CB -0.119 29.599 29.700 0.029 0.000 0.756 191 E HN 0.472 nan 8.360 nan 0.000 0.459 192 A N 1.065 123.932 122.820 0.078 0.000 1.873 192 A HA -0.166 4.154 4.320 -0.001 0.000 0.215 192 A C 2.072 179.737 177.584 0.134 0.000 1.186 192 A CA 1.044 53.136 52.037 0.092 0.000 0.616 192 A CB -0.452 18.590 19.000 0.071 0.000 0.823 192 A HN 0.101 nan 8.150 nan 0.000 0.442 193 L N 0.294 121.601 121.223 0.141 0.000 2.046 193 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 193 L C 1.906 178.955 176.870 0.298 0.000 1.077 193 L CA 1.995 56.963 54.840 0.213 0.000 0.747 193 L CB -0.946 41.244 42.059 0.219 0.000 0.896 193 L HN 0.338 nan 8.230 nan 0.000 0.432 194 D N -0.635 119.896 120.400 0.217 0.000 2.097 194 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 194 D C 2.246 178.652 176.300 0.177 0.000 0.984 194 D CA 1.438 55.554 54.000 0.193 0.000 0.826 194 D CB -0.155 40.728 40.800 0.139 0.000 0.973 194 D HN 0.284 nan 8.370 nan 0.000 0.460 195 A N -0.035 122.878 122.820 0.155 0.000 1.978 195 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 195 A C 2.175 179.851 177.584 0.154 0.000 1.170 195 A CA 1.300 53.411 52.037 0.125 0.000 0.636 195 A CB -1.039 18.025 19.000 0.108 0.000 0.810 195 A HN 0.395 nan 8.150 nan 0.000 0.448 196 Y N 0.902 121.268 120.300 0.110 0.000 2.200 196 Y HA -0.175 4.375 4.550 -0.001 0.000 0.290 196 Y C 2.746 178.798 175.900 0.252 0.000 1.137 196 Y CA 1.837 60.023 58.100 0.144 0.000 1.163 196 Y CB -0.129 38.376 38.460 0.075 0.000 0.988 196 Y HN 0.322 nan 8.280 nan 0.000 0.518 197 S N 0.488 116.350 115.700 0.269 0.000 2.368 197 S HA -0.235 4.234 4.470 -0.001 0.000 0.225 197 S C 2.235 176.868 174.600 0.055 0.000 1.030 197 S CA 1.021 59.352 58.200 0.219 0.000 0.999 197 S CB -0.803 62.549 63.200 0.253 0.000 0.844 197 S HN 0.640 nan 8.310 nan 0.000 0.459 198 A N 1.717 124.560 122.820 0.037 0.000 1.948 198 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 198 A C 1.970 179.496 177.584 -0.097 0.000 1.177 198 A CA 1.601 53.631 52.037 -0.012 0.000 0.636 198 A CB -0.447 18.558 19.000 0.008 0.000 0.815 198 A HN 0.473 nan 8.150 nan 0.000 0.449 199 K N -1.254 119.031 120.400 -0.192 0.000 2.486 199 K HA -0.020 4.299 4.320 -0.001 0.000 0.194 199 K C -0.420 175.768 176.600 -0.687 0.000 1.033 199 K CA 0.705 56.756 56.287 -0.394 0.000 1.004 199 K CB -0.065 32.175 32.500 -0.432 0.000 0.798 199 K HN 0.713 nan 8.250 nan 0.000 0.495 200 H N -1.086 117.881 119.070 -0.171 0.000 2.439 200 H HA 0.136 4.691 4.556 -0.001 0.000 0.228 200 H C -2.188 173.091 175.328 -0.082 0.000 1.423 200 H CA -1.652 54.310 56.048 -0.143 0.000 1.386 200 H CB 1.081 30.716 29.762 -0.212 0.000 1.641 200 H HN -0.036 nan 8.280 nan 0.000 0.508 201 P HA -0.221 nan 4.420 nan 0.000 0.216 201 P C 0.673 177.975 177.300 0.002 0.000 1.167 201 P CA 1.488 64.584 63.100 -0.006 0.000 0.914 201 P CB 0.272 31.960 31.700 -0.020 0.000 0.793 202 N N -1.385 117.319 118.700 0.006 0.000 2.449 202 N HA 0.097 4.836 4.740 -0.001 0.000 0.191 202 N C 0.946 176.449 175.510 -0.013 0.000 1.161 202 N CA 0.129 53.177 53.050 -0.004 0.000 0.863 202 N CB -0.219 38.266 38.487 -0.003 0.000 0.980 202 N HN 0.135 nan 8.380 nan 0.000 0.458 203 G N -0.417 108.381 108.800 -0.003 0.000 2.537 203 G HA2 0.254 4.213 3.960 -0.001 0.000 0.297 203 G HA3 0.254 4.213 3.960 -0.001 0.000 0.297 203 G C 0.067 174.908 174.900 -0.097 0.000 1.310 203 G CA -0.505 44.571 45.100 -0.039 0.000 1.027 203 G HN -0.055 nan 8.290 nan 0.000 0.505 204 K N -0.131 120.143 120.400 -0.209 0.000 2.117 204 K HA 0.315 4.634 4.320 -0.001 0.000 0.240 204 K C 0.084 176.365 176.600 -0.532 0.000 1.031 204 K CA -0.301 55.785 56.287 -0.335 0.000 0.909 204 K CB 0.931 33.198 32.500 -0.388 0.000 1.097 204 K HN 0.362 nan 8.250 nan 0.000 0.492 205 K N 0.582 120.725 120.400 -0.428 0.000 2.098 205 K HA 0.365 4.684 4.320 -0.001 0.000 0.261 205 K C -0.456 175.836 176.600 -0.515 0.000 0.987 205 K CA -0.435 55.665 56.287 -0.313 0.000 0.916 205 K CB 0.606 33.059 32.500 -0.080 0.000 1.039 205 K HN 0.241 nan 8.250 nan 0.000 0.455 206 F N 1.628 121.669 119.950 0.152 0.000 2.470 206 F HA 0.312 4.839 4.527 -0.001 0.000 0.329 206 F C 0.110 175.994 175.800 0.139 0.000 1.072 206 F CA -1.218 56.880 58.000 0.164 0.000 0.989 206 F CB 0.822 39.936 39.000 0.190 0.000 1.193 206 F HN 0.002 nan 8.300 nan 0.000 0.481 207 L N 3.035 124.444 121.223 0.310 0.000 2.379 207 L HA 0.480 4.819 4.340 -0.001 0.000 0.269 207 L C -0.576 176.359 176.870 0.107 0.000 1.084 207 L CA -0.713 54.237 54.840 0.185 0.000 0.802 207 L CB 1.198 43.376 42.059 0.198 0.000 1.175 207 L HN 0.476 nan 8.230 nan 0.000 0.448 208 L N 1.804 123.026 121.223 -0.002 0.000 2.441 208 L HA 0.662 5.001 4.340 -0.001 0.000 0.270 208 L C -0.483 176.250 176.870 -0.228 0.000 0.973 208 L CA 0.316 55.124 54.840 -0.052 0.000 0.842 208 L CB 1.876 43.936 42.059 0.001 0.000 1.239 208 L HN 0.684 nan 8.230 nan 0.000 0.406 209 T N 5.594 119.985 114.554 -0.272 0.000 2.883 209 T HA 0.790 5.140 4.350 -0.001 0.000 0.296 209 T C -0.851 173.713 174.700 -0.227 0.000 1.117 209 T CA -0.360 61.477 62.100 -0.439 0.000 1.006 209 T CB 1.926 70.351 68.868 -0.739 0.000 1.191 209 T HN 0.674 nan 8.240 nan 0.000 0.508 210 I N -1.562 118.877 120.570 -0.219 0.000 2.994 210 I HA 0.935 5.104 4.170 -0.001 0.000 0.306 210 I C -0.989 175.203 176.117 0.124 0.000 1.195 210 I CA -1.622 59.667 61.300 -0.018 0.000 1.001 210 I CB 1.968 39.930 38.000 -0.063 0.000 1.244 210 I HN 0.707 nan 8.210 nan 0.000 0.437 211 A N 2.992 125.966 122.820 0.257 0.000 2.274 211 A HA 0.752 5.071 4.320 -0.001 0.000 0.309 211 A C -0.020 177.767 177.584 0.339 0.000 1.226 211 A CA -0.281 51.955 52.037 0.333 0.000 0.853 211 A CB 0.327 19.563 19.000 0.393 0.000 1.146 211 A HN 0.876 nan 8.150 nan 0.000 0.518 212 S N 3.126 119.061 115.700 0.391 0.000 2.532 212 S HA 0.810 5.280 4.470 -0.001 0.000 0.301 212 S C -2.923 171.934 174.600 0.430 0.000 1.083 212 S CA -1.643 56.852 58.200 0.492 0.000 1.025 212 S CB 1.738 65.387 63.200 0.748 0.000 1.056 212 S HN 0.551 nan 8.310 nan 0.000 0.494 213 P HA 0.264 nan 4.420 nan 0.000 0.271 213 P C -0.066 177.459 177.300 0.376 0.000 1.218 213 P CA -0.363 62.935 63.100 0.330 0.000 0.780 213 P CB 1.019 32.729 31.700 0.017 0.000 0.901 214 A N 2.333 125.312 122.820 0.265 0.000 2.390 214 A HA 0.366 4.685 4.320 -0.001 0.000 0.232 214 A C 1.173 178.961 177.584 0.341 0.000 1.233 214 A CA 0.207 52.446 52.037 0.337 0.000 0.907 214 A CB -0.379 18.813 19.000 0.319 0.000 0.967 214 A HN 0.612 nan 8.150 nan 0.000 0.512 215 G N 0.505 109.348 108.800 0.070 0.000 2.320 215 G HA2 0.470 4.429 3.960 -0.001 0.000 0.300 215 G HA3 0.470 4.429 3.960 -0.001 0.000 0.300 215 G C -1.617 173.000 174.900 -0.471 0.000 1.126 215 G CA -1.144 43.841 45.100 -0.191 0.000 0.896 215 G HN 0.003 nan 8.290 nan 0.000 0.436 216 P HA -0.213 nan 4.420 nan 0.000 0.216 216 P C 1.870 178.762 177.300 -0.680 0.000 1.157 216 P CA 1.085 63.558 63.100 -1.045 0.000 0.880 216 P CB 0.307 31.803 31.700 -0.341 0.000 0.791 217 Q N -0.918 118.682 119.800 -0.334 0.000 2.297 217 Q HA -0.146 4.193 4.340 -0.001 0.000 0.208 217 Q C 1.638 177.485 176.000 -0.256 0.000 0.981 217 Q CA 1.425 57.093 55.803 -0.225 0.000 0.876 217 Q CB -1.111 27.556 28.738 -0.117 0.000 0.921 217 Q HN 0.522 nan 8.270 nan 0.000 0.446 218 N N -0.631 117.862 118.700 -0.344 0.000 2.368 218 N HA -0.068 4.672 4.740 -0.001 0.000 0.178 218 N C 1.649 177.059 175.510 -0.167 0.000 1.021 218 N CA 0.714 53.573 53.050 -0.318 0.000 0.875 218 N CB -0.053 38.094 38.487 -0.567 0.000 1.020 218 N HN 0.416 nan 8.380 nan 0.000 0.433 219 Y N -0.461 119.787 120.300 -0.086 0.000 2.475 219 Y HA 0.282 4.832 4.550 -0.001 0.000 0.289 219 Y C 1.314 177.156 175.900 -0.096 0.000 1.121 219 Y CA 0.147 58.211 58.100 -0.060 0.000 1.257 219 Y CB -0.243 38.214 38.460 -0.005 0.000 1.026 219 Y HN -0.088 nan 8.280 nan 0.000 0.555 220 N N 1.822 120.490 118.700 -0.053 0.000 2.519 220 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 220 N C 1.194 176.692 175.510 -0.020 0.000 1.062 220 N CA 1.531 54.578 53.050 -0.004 0.000 0.910 220 N CB -0.188 38.243 38.487 -0.093 0.000 0.958 220 N HN 0.753 nan 8.380 nan 0.000 0.445 221 K N -0.247 120.130 120.400 -0.039 0.000 2.387 221 K HA 0.161 4.481 4.320 -0.001 0.000 0.198 221 K C 0.048 176.633 176.600 -0.025 0.000 1.022 221 K CA -0.030 56.232 56.287 -0.041 0.000 1.128 221 K CB 0.283 32.744 32.500 -0.065 0.000 0.853 221 K HN 0.000 nan 8.250 nan 0.000 0.523 222 L N 2.250 123.473 121.223 0.001 0.000 2.325 222 L HA 0.303 4.642 4.340 -0.001 0.000 0.279 222 L C 0.077 176.945 176.870 -0.004 0.000 1.054 222 L CA -1.099 53.752 54.840 0.018 0.000 0.804 222 L CB 1.398 43.501 42.059 0.073 0.000 1.200 222 L HN -0.024 nan 8.230 nan 0.000 0.436 223 K N 5.027 125.431 120.400 0.005 0.000 2.502 223 K HA 0.174 4.493 4.320 -0.001 0.000 0.244 223 K C 1.090 177.697 176.600 0.012 0.000 1.249 223 K CA -0.070 56.215 56.287 -0.003 0.000 1.193 223 K CB -0.041 32.464 32.500 0.007 0.000 1.674 223 K HN 0.637 nan 8.250 nan 0.000 0.302 224 L N 0.439 121.642 121.223 -0.033 0.000 1.991 224 L HA -0.341 3.998 4.340 -0.001 0.000 0.221 224 L C 2.294 179.175 176.870 0.018 0.000 1.079 224 L CA 2.057 56.864 54.840 -0.054 0.000 0.778 224 L CB -0.769 41.058 42.059 -0.387 0.000 0.893 224 L HN 0.469 nan 8.230 nan 0.000 0.437 225 A N -0.443 122.348 122.820 -0.050 0.000 1.908 225 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 225 A C 2.169 179.746 177.584 -0.011 0.000 1.181 225 A CA 2.085 54.103 52.037 -0.031 0.000 0.627 225 A CB -0.521 18.449 19.000 -0.050 0.000 0.818 225 A HN 0.419 nan 8.150 nan 0.000 0.445 226 E N -0.381 119.813 120.200 -0.010 0.000 2.072 226 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 226 E C 2.008 178.579 176.600 -0.048 0.000 0.985 226 E CA 1.544 57.926 56.400 -0.030 0.000 0.801 226 E CB -0.345 29.361 29.700 0.011 0.000 0.750 226 E HN 0.646 nan 8.360 nan 0.000 0.452 227 M N -0.053 119.571 119.600 0.041 0.000 2.117 227 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 227 M C 1.847 178.164 176.300 0.029 0.000 1.065 227 M CA 1.791 57.111 55.300 0.035 0.000 1.114 227 M CB -0.239 32.356 32.600 -0.009 0.000 1.361 227 M HN 0.035 nan 8.290 nan 0.000 0.408 228 D N 0.542 121.092 120.400 0.250 0.000 2.271 228 D HA -0.170 4.469 4.640 -0.001 0.000 0.207 228 D C 1.622 177.939 176.300 0.029 0.000 0.983 228 D CA 1.273 55.466 54.000 0.322 0.000 0.878 228 D CB 0.113 41.138 40.800 0.375 0.000 0.920 228 D HN 0.271 nan 8.370 nan 0.000 0.479 229 K N -1.090 119.185 120.400 -0.207 0.000 2.147 229 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 229 K C 1.362 177.726 176.600 -0.393 0.000 1.049 229 K CA 1.105 57.159 56.287 -0.389 0.000 0.936 229 K CB -0.153 31.934 32.500 -0.689 0.000 0.722 229 K HN 0.439 nan 8.250 nan 0.000 0.446 230 Y N -0.137 120.147 120.300 -0.026 0.000 2.478 230 Y HA 0.117 4.666 4.550 -0.001 0.000 0.261 230 Y C 0.348 176.196 175.900 -0.086 0.000 1.127 230 Y CA -0.855 57.214 58.100 -0.051 0.000 1.288 230 Y CB 0.473 38.884 38.460 -0.082 0.000 1.084 230 Y HN -0.119 nan 8.280 nan 0.000 0.530 231 L N 0.875 122.084 121.223 -0.023 0.000 2.357 231 L HA 0.133 4.472 4.340 -0.001 0.000 0.273 231 L C 0.921 177.774 176.870 -0.029 0.000 1.080 231 L CA -0.134 54.623 54.840 -0.138 0.000 0.803 231 L CB 0.814 42.610 42.059 -0.440 0.000 1.174 231 L HN 0.133 nan 8.230 nan 0.000 0.443 232 D N 1.752 122.116 120.400 -0.060 0.000 2.216 232 D HA 0.057 4.696 4.640 -0.001 0.000 0.208 232 D C -0.210 176.258 176.300 0.280 0.000 0.960 232 D CA 1.266 55.325 54.000 0.099 0.000 0.861 232 D CB 0.567 41.432 40.800 0.109 0.000 0.985 232 D HN 0.395 nan 8.370 nan 0.000 0.493 233 F N -2.292 117.675 119.950 0.029 0.000 2.770 233 F HA 0.480 5.006 4.527 -0.001 0.000 0.313 233 F C -2.170 173.669 175.800 0.065 0.000 1.154 233 F CA -1.675 56.399 58.000 0.123 0.000 0.923 233 F CB 0.369 39.421 39.000 0.087 0.000 1.301 233 F HN -0.345 nan 8.300 nan 0.000 0.449 234 W N 1.591 123.063 121.300 0.288 0.000 2.520 234 W HA 0.554 5.213 4.660 -0.001 0.000 0.323 234 W C -0.603 176.065 176.519 0.249 0.000 1.062 234 W CA -0.612 56.852 57.345 0.198 0.000 1.215 234 W CB 1.445 31.013 29.460 0.180 0.000 1.340 234 W HN 0.328 nan 8.180 nan 0.000 0.516 235 N N 3.549 122.495 118.700 0.411 0.000 2.609 235 N HA 0.165 4.904 4.740 -0.001 0.000 0.234 235 N C -1.072 174.605 175.510 0.278 0.000 1.001 235 N CA -0.552 52.707 53.050 0.347 0.000 0.926 235 N CB 1.021 39.724 38.487 0.360 0.000 1.130 235 N HN 0.326 nan 8.380 nan 0.000 0.510 236 L N 2.542 123.864 121.223 0.165 0.000 2.433 236 L HA 0.197 4.537 4.340 -0.001 0.000 0.275 236 L C 0.508 177.363 176.870 -0.026 0.000 1.128 236 L CA 0.421 55.280 54.840 0.030 0.000 0.875 236 L CB 0.184 42.159 42.059 -0.141 0.000 1.171 236 L HN 0.416 nan 8.230 nan 0.000 0.463 237 M N 6.389 125.933 119.600 -0.092 0.000 3.422 237 M HA 0.217 4.696 4.480 -0.001 0.000 0.248 237 M C 0.665 176.547 176.300 -0.695 0.000 1.433 237 M CA -0.085 54.893 55.300 -0.536 0.000 1.592 237 M CB 0.056 32.420 32.600 -0.392 0.000 1.078 237 M HN 0.777 nan 8.290 nan 0.000 0.578 238 A N 3.335 125.863 122.820 -0.488 0.000 3.077 238 A HA 0.391 4.710 4.320 -0.001 0.000 0.255 238 A C -0.703 176.516 177.584 -0.609 0.000 1.728 238 A CA -0.151 51.683 52.037 -0.338 0.000 1.383 238 A CB -0.966 17.979 19.000 -0.091 0.000 1.097 238 A HN 0.746 nan 8.150 nan 0.000 0.634 239 Y N -4.489 115.441 120.300 -0.617 0.000 2.764 239 Y HA 0.554 5.103 4.550 -0.001 0.000 0.331 239 Y C -0.221 175.455 175.900 -0.373 0.000 1.280 239 Y CA -1.742 55.997 58.100 -0.603 0.000 1.065 239 Y CB 0.281 38.614 38.460 -0.211 0.000 1.319 239 Y HN 0.203 nan 8.280 nan 0.000 0.453 240 D N -0.287 120.211 120.400 0.163 0.000 2.870 240 D HA -0.175 4.464 4.640 -0.001 0.000 0.228 240 D C 0.248 176.815 176.300 0.446 0.000 1.147 240 D CA 0.959 55.170 54.000 0.351 0.000 0.757 240 D CB -1.245 39.738 40.800 0.304 0.000 1.091 240 D HN 0.512 nan 8.370 nan 0.000 0.429 241 F N 0.204 120.329 119.950 0.292 0.000 2.293 241 F HA 0.028 4.554 4.527 -0.001 0.000 0.300 241 F C 1.802 177.890 175.800 0.481 0.000 1.086 241 F CA 0.946 59.114 58.000 0.279 0.000 1.375 241 F CB -0.307 38.887 39.000 0.323 0.000 1.045 241 F HN 0.066 nan 8.300 nan 0.000 0.516 242 S N -1.907 114.149 115.700 0.594 0.000 2.618 242 S HA 0.892 5.361 4.470 -0.001 0.000 0.277 242 S C -0.296 174.274 174.600 -0.050 0.000 1.138 242 S CA -0.225 58.191 58.200 0.361 0.000 0.844 242 S CB 2.382 65.743 63.200 0.267 0.000 1.127 242 S HN 0.353 nan 8.310 nan 0.000 0.474 243 G N 0.395 108.742 108.800 -0.755 0.000 2.348 243 G HA2 0.428 4.387 3.960 -0.001 0.000 0.296 243 G HA3 0.428 4.387 3.960 -0.001 0.000 0.296 243 G C 0.474 174.727 174.900 -1.079 0.000 1.258 243 G CA 0.100 44.380 45.100 -1.368 0.000 0.868 243 G HN 1.495 nan 8.290 nan 0.000 0.488 244 S N -1.101 114.131 115.700 -0.781 0.000 2.440 244 S HA -0.154 4.316 4.470 -0.001 0.000 0.238 244 S C 1.911 176.592 174.600 0.136 0.000 1.010 244 S CA 2.206 60.346 58.200 -0.099 0.000 0.972 244 S CB -0.694 62.526 63.200 0.034 0.000 0.774 244 S HN 1.113 nan 8.310 nan 0.000 0.501 245 W N 1.537 122.993 121.300 0.261 0.000 2.937 245 W HA 0.442 5.101 4.660 -0.001 0.000 0.245 245 W C -0.180 176.491 176.519 0.254 0.000 1.306 245 W CA -0.429 57.046 57.345 0.216 0.000 1.470 245 W CB -0.488 29.073 29.460 0.169 0.000 1.132 245 W HN -0.018 nan 8.180 nan 0.000 0.675 246 D N 1.122 121.596 120.400 0.122 0.000 2.432 246 D HA 0.108 4.747 4.640 -0.001 0.000 0.258 246 D C 1.267 177.679 176.300 0.187 0.000 1.146 246 D CA -0.243 53.904 54.000 0.245 0.000 1.015 246 D CB 1.146 42.084 40.800 0.229 0.000 1.107 246 D HN -0.132 nan 8.370 nan 0.000 0.529 247 K N -0.487 119.971 120.400 0.098 0.000 2.365 247 K HA 0.202 4.521 4.320 -0.001 0.000 0.195 247 K C 0.136 176.698 176.600 -0.063 0.000 1.079 247 K CA 0.095 56.315 56.287 -0.111 0.000 0.979 247 K CB 0.982 33.454 32.500 -0.047 0.000 0.929 247 K HN 0.089 nan 8.250 nan 0.000 0.523 248 V N 2.304 122.306 119.914 0.146 0.000 2.769 248 V HA 0.182 4.302 4.120 -0.001 0.000 0.312 248 V C -0.244 175.858 176.094 0.014 0.000 1.061 248 V CA -0.881 61.486 62.300 0.111 0.000 0.931 248 V CB 2.085 33.896 31.823 -0.021 0.000 1.010 248 V HN 0.288 nan 8.190 nan 0.000 0.433 249 S N 2.712 118.224 115.700 -0.312 0.000 2.565 249 S HA 0.810 5.279 4.470 -0.001 0.000 0.276 249 S C 0.043 174.130 174.600 -0.856 0.000 1.326 249 S CA 0.072 57.531 58.200 -1.236 0.000 1.045 249 S CB 1.440 63.932 63.200 -1.181 0.000 0.918 249 S HN 1.332 nan 8.310 nan 0.000 0.505 250 G N 0.656 108.915 108.800 -0.901 0.000 2.687 250 G HA2 0.540 4.499 3.960 -0.001 0.000 0.291 250 G HA3 0.540 4.499 3.960 -0.001 0.000 0.291 250 G C -1.821 172.896 174.900 -0.306 0.000 1.420 250 G CA -1.033 43.778 45.100 -0.482 0.000 0.796 250 G HN 0.831 nan 8.290 nan 0.000 0.485 251 H N 0.308 119.390 119.070 0.021 0.000 2.690 251 H HA 0.289 4.844 4.556 -0.001 0.000 0.314 251 H C 1.400 176.875 175.328 0.246 0.000 1.069 251 H CA -0.074 56.048 56.048 0.122 0.000 1.436 251 H CB 1.547 31.389 29.762 0.134 0.000 1.462 251 H HN 0.515 nan 8.280 nan 0.000 0.511 252 M N 0.852 120.651 119.600 0.331 0.000 2.495 252 M HA 0.138 4.617 4.480 -0.001 0.000 0.237 252 M C 0.351 176.678 176.300 0.044 0.000 1.131 252 M CA 0.560 56.036 55.300 0.293 0.000 1.032 252 M CB 0.617 33.357 32.600 0.233 0.000 1.513 252 M HN 0.352 nan 8.290 nan 0.000 0.488 253 S N -1.009 114.735 115.700 0.074 0.000 3.078 253 S HA 0.217 4.686 4.470 -0.001 0.000 0.248 253 S C -0.440 174.203 174.600 0.072 0.000 0.857 253 S CA -0.988 57.103 58.200 -0.181 0.000 1.139 253 S CB -1.212 61.893 63.200 -0.157 0.000 1.186 253 S HN 0.615 nan 8.310 nan 0.000 0.567 254 N N 1.289 120.154 118.700 0.276 0.000 2.441 254 N HA 0.105 4.844 4.740 -0.001 0.000 0.251 254 N C 1.035 176.585 175.510 0.067 0.000 1.242 254 N CA -0.256 52.874 53.050 0.133 0.000 0.898 254 N CB 0.948 39.514 38.487 0.131 0.000 1.100 254 N HN 0.023 nan 8.380 nan 0.000 0.443 255 V N 0.747 120.551 119.914 -0.183 0.000 2.302 255 V HA 0.027 4.146 4.120 -0.001 0.000 0.243 255 V C 0.496 176.212 176.094 -0.630 0.000 1.036 255 V CA 1.278 63.231 62.300 -0.579 0.000 1.020 255 V CB -0.615 30.606 31.823 -1.003 0.000 0.657 255 V HN 0.560 nan 8.190 nan 0.000 0.453 256 F N -0.506 119.392 119.950 -0.087 0.000 2.523 256 F HA 0.578 5.105 4.527 -0.001 0.000 0.329 256 F C -2.416 173.373 175.800 -0.018 0.000 1.061 256 F CA -2.843 55.130 58.000 -0.045 0.000 0.967 256 F CB 0.658 39.637 39.000 -0.035 0.000 1.218 256 F HN -0.115 nan 8.300 nan 0.000 0.480 257 P HA 0.135 nan 4.420 nan 0.000 0.276 257 P C -0.995 176.362 177.300 0.095 0.000 1.252 257 P CA -0.568 62.593 63.100 0.102 0.000 0.802 257 P CB 1.118 32.853 31.700 0.059 0.000 1.035 258 S N -0.224 115.520 115.700 0.074 0.000 2.475 258 S HA 0.236 4.705 4.470 -0.001 0.000 0.281 258 S C 0.983 175.601 174.600 0.029 0.000 1.198 258 S CA -0.231 58.005 58.200 0.060 0.000 1.063 258 S CB -0.202 63.050 63.200 0.087 0.000 0.972 258 S HN 0.330 nan 8.310 nan 0.000 0.486 259 T N 3.261 117.824 114.554 0.015 0.000 2.814 259 T HA -0.072 4.277 4.350 -0.001 0.000 0.254 259 T C 2.187 176.887 174.700 -0.000 0.000 1.037 259 T CA 1.645 63.746 62.100 0.002 0.000 1.143 259 T CB -0.671 68.192 68.868 -0.008 0.000 0.866 259 T HN 0.867 nan 8.240 nan 0.000 0.431 260 T N 0.025 114.581 114.554 0.003 0.000 2.867 260 T HA 0.006 4.355 4.350 -0.001 0.000 0.268 260 T C 1.099 175.799 174.700 0.000 0.000 1.057 260 T CA 0.925 63.025 62.100 0.001 0.000 1.136 260 T CB -0.080 68.790 68.868 0.003 0.000 0.874 260 T HN 0.229 nan 8.240 nan 0.000 0.466 261 K N 1.436 121.841 120.400 0.009 0.000 2.842 261 K HA 0.330 4.649 4.320 -0.001 0.000 0.176 261 K C -2.485 174.116 176.600 0.001 0.000 1.080 261 K CA -2.123 54.164 56.287 0.001 0.000 0.954 261 K CB 1.478 33.981 32.500 0.004 0.000 1.203 261 K HN -0.019 nan 8.250 nan 0.000 0.611 262 P HA -0.263 nan 4.420 nan 0.000 0.216 262 P C 0.899 178.178 177.300 -0.034 0.000 1.157 262 P CA 1.327 64.415 63.100 -0.020 0.000 0.880 262 P CB 0.217 31.900 31.700 -0.029 0.000 0.791 263 E N 0.186 120.359 120.200 -0.045 0.000 2.331 263 E HA -0.161 4.188 4.350 -0.001 0.000 0.199 263 E C 1.541 178.093 176.600 -0.081 0.000 1.008 263 E CA 1.779 58.141 56.400 -0.063 0.000 0.843 263 E CB -1.277 28.384 29.700 -0.064 0.000 0.761 263 E HN 0.373 nan 8.360 nan 0.000 0.507 264 S N 0.521 116.176 115.700 -0.075 0.000 2.562 264 S HA -0.013 4.456 4.470 -0.001 0.000 0.221 264 S C 0.991 175.577 174.600 -0.022 0.000 0.975 264 S CA 0.473 58.593 58.200 -0.134 0.000 0.918 264 S CB -0.408 62.702 63.200 -0.150 0.000 0.772 264 S HN 0.301 nan 8.310 nan 0.000 0.531 265 T N -0.474 114.100 114.554 0.034 0.000 3.209 265 T HA 0.457 4.806 4.350 -0.001 0.000 0.366 265 T C -2.034 172.643 174.700 -0.039 0.000 1.293 265 T CA -1.385 60.765 62.100 0.083 0.000 1.417 265 T CB 1.606 70.550 68.868 0.127 0.000 1.013 265 T HN -0.014 nan 8.240 nan 0.000 0.572 266 P HA 0.106 nan 4.420 nan 0.000 0.223 266 P C -0.280 176.537 177.300 -0.805 0.000 1.151 266 P CA 0.519 63.409 63.100 -0.351 0.000 0.787 266 P CB 0.060 31.656 31.700 -0.173 0.000 0.788 267 F N -0.736 119.097 119.950 -0.196 0.000 2.706 267 F HA 0.500 5.027 4.527 -0.001 0.000 0.328 267 F C 0.138 175.630 175.800 -0.513 0.000 1.123 267 F CA -0.612 57.089 58.000 -0.498 0.000 0.978 267 F CB 1.534 39.902 39.000 -1.053 0.000 1.404 267 F HN -0.282 nan 8.300 nan 0.000 0.497 268 S N -1.453 114.020 115.700 -0.378 0.000 2.537 268 S HA 0.345 4.814 4.470 -0.001 0.000 0.271 268 S C -0.074 174.479 174.600 -0.079 0.000 1.148 268 S CA -0.132 57.983 58.200 -0.141 0.000 0.868 268 S CB 1.197 64.374 63.200 -0.040 0.000 1.115 268 S HN 0.798 nan 8.310 nan 0.000 0.461 269 S N 0.855 116.603 115.700 0.079 0.000 2.406 269 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 269 S C 1.294 175.846 174.600 -0.080 0.000 1.020 269 S CA 1.524 59.762 58.200 0.064 0.000 0.965 269 S CB -0.900 62.294 63.200 -0.009 0.000 0.798 269 S HN 0.846 nan 8.310 nan 0.000 0.488 270 D N 2.058 122.324 120.400 -0.223 0.000 2.116 270 D HA -0.203 4.436 4.640 -0.001 0.000 0.193 270 D C 1.926 178.253 176.300 0.045 0.000 0.998 270 D CA 1.703 55.644 54.000 -0.097 0.000 0.836 270 D CB -0.305 40.385 40.800 -0.184 0.000 0.951 270 D HN 0.448 nan 8.370 nan 0.000 0.449 271 K N 0.150 120.577 120.400 0.045 0.000 2.044 271 K HA -0.121 4.199 4.320 -0.001 0.000 0.210 271 K C 1.890 178.559 176.600 0.114 0.000 1.049 271 K CA 1.730 58.071 56.287 0.091 0.000 0.927 271 K CB -0.623 31.929 32.500 0.088 0.000 0.713 271 K HN 0.162 nan 8.250 nan 0.000 0.443 272 A N 0.036 122.914 122.820 0.097 0.000 1.898 272 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 272 A C 2.318 179.833 177.584 -0.114 0.000 1.181 272 A CA 1.692 53.737 52.037 0.012 0.000 0.620 272 A CB -0.721 18.289 19.000 0.016 0.000 0.819 272 A HN 0.145 nan 8.150 nan 0.000 0.442 273 V N 0.287 120.147 119.914 -0.090 0.000 2.287 273 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 273 V C 2.468 178.553 176.094 -0.015 0.000 1.053 273 V CA 2.447 64.694 62.300 -0.088 0.000 1.027 273 V CB -0.728 31.123 31.823 0.047 0.000 0.646 273 V HN 0.547 nan 8.190 nan 0.000 0.447 274 K N -0.259 120.161 120.400 0.034 0.000 2.057 274 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 274 K C 1.947 178.562 176.600 0.024 0.000 1.049 274 K CA 1.760 58.071 56.287 0.039 0.000 0.931 274 K CB -0.333 32.207 32.500 0.067 0.000 0.714 274 K HN 0.446 nan 8.250 nan 0.000 0.440 275 D N -0.126 120.293 120.400 0.032 0.000 2.144 275 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 275 D C 1.840 178.098 176.300 -0.071 0.000 0.984 275 D CA 1.178 55.181 54.000 0.006 0.000 0.834 275 D CB -0.197 40.641 40.800 0.063 0.000 0.955 275 D HN 0.169 nan 8.370 nan 0.000 0.465 276 Y N 1.063 121.175 120.300 -0.314 0.000 2.145 276 Y HA -0.074 4.475 4.550 -0.001 0.000 0.286 276 Y C 2.461 178.196 175.900 -0.274 0.000 1.145 276 Y CA 0.580 58.453 58.100 -0.377 0.000 1.148 276 Y CB -0.492 37.697 38.460 -0.452 0.000 0.981 276 Y HN -0.039 nan 8.280 nan 0.000 0.507 277 I N -0.178 120.376 120.570 -0.027 0.000 2.208 277 I HA -0.345 3.825 4.170 -0.001 0.000 0.245 277 I C 2.101 178.184 176.117 -0.056 0.000 1.097 277 I CA 1.590 62.859 61.300 -0.051 0.000 1.363 277 I CB -0.438 37.543 38.000 -0.032 0.000 1.051 277 I HN 0.172 nan 8.210 nan 0.000 0.413 278 K N 0.906 121.278 120.400 -0.046 0.000 2.211 278 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 278 K C 1.994 178.554 176.600 -0.066 0.000 1.050 278 K CA 1.189 57.451 56.287 -0.042 0.000 0.945 278 K CB -0.142 32.346 32.500 -0.020 0.000 0.732 278 K HN 0.296 nan 8.250 nan 0.000 0.451 279 A N 0.392 123.145 122.820 -0.112 0.000 2.235 279 A HA 0.139 4.458 4.320 -0.001 0.000 0.208 279 A C 1.408 178.916 177.584 -0.127 0.000 1.172 279 A CA 0.990 52.942 52.037 -0.142 0.000 0.786 279 A CB -0.283 18.567 19.000 -0.249 0.000 0.804 279 A HN 0.421 nan 8.150 nan 0.000 0.479 280 G N -2.078 106.658 108.800 -0.107 0.000 2.179 280 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.220 280 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.220 280 G C 0.083 174.928 174.900 -0.093 0.000 0.990 280 G CA -0.030 45.021 45.100 -0.083 0.000 0.646 280 G HN 0.742 nan 8.290 nan 0.000 0.517 281 V N 1.950 121.775 119.914 -0.150 0.000 2.498 281 V HA 0.439 4.558 4.120 -0.001 0.000 0.279 281 V C -1.597 174.438 176.094 -0.098 0.000 1.048 281 V CA -1.441 60.757 62.300 -0.170 0.000 0.967 281 V CB 1.376 32.956 31.823 -0.405 0.000 0.988 281 V HN 0.117 nan 8.190 nan 0.000 0.473 282 P HA 0.179 nan 4.420 nan 0.000 0.271 282 P C 0.580 177.871 177.300 -0.015 0.000 1.220 282 P CA -0.066 63.026 63.100 -0.012 0.000 0.768 282 P CB 0.997 32.712 31.700 0.024 0.000 0.848 283 A N 4.432 127.239 122.820 -0.022 0.000 1.948 283 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 283 A C 1.710 179.298 177.584 0.007 0.000 1.177 283 A CA 2.153 54.175 52.037 -0.024 0.000 0.636 283 A CB -1.332 17.647 19.000 -0.035 0.000 0.815 283 A HN 0.692 nan 8.150 nan 0.000 0.449 284 N N -0.398 118.316 118.700 0.022 0.000 2.550 284 N HA -0.086 4.653 4.740 -0.001 0.000 0.186 284 N C 0.938 176.495 175.510 0.078 0.000 1.110 284 N CA 1.328 54.402 53.050 0.040 0.000 0.912 284 N CB -0.311 38.185 38.487 0.015 0.000 0.968 284 N HN 0.558 nan 8.380 nan 0.000 0.448 285 K N -0.189 120.280 120.400 0.116 0.000 2.358 285 K HA 0.283 4.603 4.320 -0.001 0.000 0.197 285 K C -0.139 176.637 176.600 0.293 0.000 1.025 285 K CA -0.022 56.408 56.287 0.239 0.000 1.104 285 K CB 0.612 33.299 32.500 0.313 0.000 0.855 285 K HN 0.239 nan 8.250 nan 0.000 0.531 286 I N 2.190 122.844 120.570 0.140 0.000 2.297 286 I HA 0.116 4.285 4.170 -0.001 0.000 0.291 286 I C -0.359 175.808 176.117 0.085 0.000 1.033 286 I CA -0.801 60.560 61.300 0.102 0.000 1.253 286 I CB 1.340 39.301 38.000 -0.065 0.000 1.396 286 I HN -0.291 nan 8.210 nan 0.000 0.476 287 V N 7.096 127.092 119.914 0.136 0.000 2.407 287 V HA 0.207 4.326 4.120 -0.001 0.000 0.278 287 V C 0.232 176.343 176.094 0.029 0.000 1.037 287 V CA -0.642 61.697 62.300 0.064 0.000 0.900 287 V CB 1.856 33.729 31.823 0.084 0.000 0.983 287 V HN 0.494 nan 8.190 nan 0.000 0.459 288 L N 5.435 126.638 121.223 -0.033 0.000 2.315 288 L HA 0.493 4.833 4.340 -0.001 0.000 0.283 288 L C 0.781 177.588 176.870 -0.104 0.000 1.089 288 L CA 0.421 55.228 54.840 -0.055 0.000 0.833 288 L CB 0.518 42.557 42.059 -0.033 0.000 1.170 288 L HN 0.796 nan 8.230 nan 0.000 0.442 289 G N 6.012 114.799 108.800 -0.022 0.000 2.467 289 G HA2 0.467 4.426 3.960 -0.001 0.000 0.257 289 G HA3 0.467 4.426 3.960 -0.001 0.000 0.257 289 G C -0.499 174.463 174.900 0.103 0.000 1.227 289 G CA -0.492 44.666 45.100 0.097 0.000 0.835 289 G HN 0.680 nan 8.290 nan 0.000 0.556 290 M N 2.879 122.514 119.600 0.059 0.000 2.433 290 M HA 0.328 4.807 4.480 -0.001 0.000 0.290 290 M C -2.591 173.749 176.300 0.067 0.000 1.173 290 M CA -1.774 53.536 55.300 0.018 0.000 0.905 290 M CB 3.625 36.115 32.600 -0.184 0.000 1.692 290 M HN 0.301 nan 8.290 nan 0.000 0.462 291 P HA 0.277 nan 4.420 nan 0.000 0.288 291 P C -0.718 176.548 177.300 -0.057 0.000 1.267 291 P CA -0.333 62.615 63.100 -0.253 0.000 0.815 291 P CB 1.095 32.334 31.700 -0.768 0.000 0.989 292 L N 3.202 124.507 121.223 0.137 0.000 2.928 292 L HA 0.248 4.587 4.340 -0.001 0.000 0.246 292 L C -0.013 177.034 176.870 0.295 0.000 1.239 292 L CA -0.321 54.627 54.840 0.179 0.000 1.035 292 L CB -0.590 41.580 42.059 0.186 0.000 1.360 292 L HN 0.477 nan 8.230 nan 0.000 0.529 293 Y N -2.835 117.575 120.300 0.184 0.000 2.689 293 Y HA 0.886 5.435 4.550 -0.001 0.000 0.333 293 Y C -0.160 175.885 175.900 0.242 0.000 1.190 293 Y CA -1.475 56.753 58.100 0.213 0.000 1.063 293 Y CB 0.946 39.519 38.460 0.189 0.000 1.294 293 Y HN -0.161 nan 8.280 nan 0.000 0.466 294 G N 0.600 109.605 108.800 0.341 0.000 2.574 294 G HA2 0.682 4.641 3.960 -0.001 0.000 0.299 294 G HA3 0.682 4.641 3.960 -0.001 0.000 0.299 294 G C -1.789 173.320 174.900 0.350 0.000 1.298 294 G CA -1.527 43.749 45.100 0.293 0.000 0.952 294 G HN 0.635 nan 8.290 nan 0.000 0.477 295 R N 0.082 120.705 120.500 0.206 0.000 2.445 295 R HA 0.652 4.992 4.340 -0.001 0.000 0.308 295 R C -0.109 176.062 176.300 -0.216 0.000 0.961 295 R CA -0.473 55.632 56.100 0.009 0.000 0.862 295 R CB 2.072 32.314 30.300 -0.097 0.000 1.144 295 R HN 0.645 nan 8.270 nan 0.000 0.447 296 A N 3.004 125.636 122.820 -0.312 0.000 2.282 296 A HA 0.776 5.096 4.320 -0.001 0.000 0.319 296 A C -1.016 175.979 177.584 -0.982 0.000 1.121 296 A CA -0.394 51.358 52.037 -0.474 0.000 0.836 296 A CB 0.601 19.505 19.000 -0.160 0.000 1.146 296 A HN 0.603 nan 8.150 nan 0.000 0.494 297 F N -0.087 119.568 119.950 -0.492 0.000 2.573 297 F HA 0.591 5.118 4.527 -0.001 0.000 0.316 297 F C 0.487 176.187 175.800 -0.167 0.000 1.148 297 F CA -0.261 57.456 58.000 -0.470 0.000 0.940 297 F CB 2.031 40.617 39.000 -0.691 0.000 1.214 297 F HN 0.752 nan 8.300 nan 0.000 0.448 298 A N 1.153 124.161 122.820 0.312 0.000 2.282 298 A HA 0.695 5.014 4.320 -0.001 0.000 0.319 298 A C 0.305 178.111 177.584 0.371 0.000 1.121 298 A CA -0.587 51.707 52.037 0.428 0.000 0.836 298 A CB 0.352 19.620 19.000 0.448 0.000 1.146 298 A HN 1.038 nan 8.150 nan 0.000 0.494 299 S N 0.030 115.910 115.700 0.299 0.000 3.484 299 S HA -0.124 4.346 4.470 -0.001 0.000 0.384 299 S C 0.141 174.880 174.600 0.232 0.000 0.932 299 S CA 1.120 59.453 58.200 0.222 0.000 1.293 299 S CB -1.919 61.384 63.200 0.171 0.000 0.919 299 S HN 1.152 nan 8.310 nan 0.000 0.540 300 T N 0.160 114.870 114.554 0.260 0.000 2.900 300 T HA 0.421 4.770 4.350 -0.001 0.000 0.295 300 T C 0.627 175.463 174.700 0.225 0.000 1.044 300 T CA -0.948 61.280 62.100 0.214 0.000 0.995 300 T CB 1.799 70.772 68.868 0.175 0.000 1.072 300 T HN 0.019 nan 8.240 nan 0.000 0.473 301 D N 0.774 121.227 120.400 0.087 0.000 2.194 301 D HA 0.323 4.963 4.640 -0.001 0.000 0.204 301 D C 1.226 177.387 176.300 -0.232 0.000 0.964 301 D CA 1.410 55.431 54.000 0.035 0.000 0.846 301 D CB 0.159 40.952 40.800 -0.012 0.000 0.962 301 D HN 0.849 nan 8.370 nan 0.000 0.490 302 G N -0.909 107.704 108.800 -0.312 0.000 2.336 302 G HA2 0.169 4.129 3.960 -0.001 0.000 0.286 302 G HA3 0.169 4.129 3.960 -0.001 0.000 0.286 302 G C -1.501 173.108 174.900 -0.484 0.000 1.269 302 G CA -0.910 43.837 45.100 -0.588 0.000 0.873 302 G HN 0.056 nan 8.290 nan 0.000 0.494 303 I N 1.682 121.884 120.570 -0.613 0.000 2.618 303 I HA 0.417 4.586 4.170 -0.001 0.000 0.284 303 I C 1.513 177.382 176.117 -0.413 0.000 1.146 303 I CA 2.092 63.004 61.300 -0.647 0.000 1.425 303 I CB 0.873 38.386 38.000 -0.811 0.000 1.383 303 I HN 2.185 nan 8.210 nan 0.000 0.562 304 G N 3.311 111.871 108.800 -0.400 0.000 2.143 304 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.249 304 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.249 304 G C 0.287 175.083 174.900 -0.174 0.000 0.981 304 G CA 0.380 45.328 45.100 -0.252 0.000 0.665 304 G HN 1.044 nan 8.290 nan 0.000 0.528 305 T N -1.590 112.858 114.554 -0.176 0.000 2.942 305 T HA 0.764 5.113 4.350 -0.001 0.000 0.289 305 T C 0.602 175.283 174.700 -0.032 0.000 1.044 305 T CA 0.426 62.470 62.100 -0.094 0.000 1.023 305 T CB 1.732 70.550 68.868 -0.083 0.000 1.123 305 T HN 1.332 nan 8.240 nan 0.000 0.512 306 S N 0.930 116.626 115.700 -0.006 0.000 2.573 306 S HA 0.504 4.974 4.470 -0.001 0.000 0.277 306 S C -0.303 174.364 174.600 0.111 0.000 1.346 306 S CA -0.788 57.418 58.200 0.011 0.000 1.034 306 S CB -0.624 62.547 63.200 -0.048 0.000 0.879 306 S HN 0.971 nan 8.310 nan 0.000 0.528 307 F N -1.154 118.796 119.950 -0.001 0.000 2.626 307 F HA 0.780 5.306 4.527 -0.001 0.000 0.311 307 F C -0.983 174.865 175.800 0.080 0.000 1.088 307 F CA -1.272 56.765 58.000 0.061 0.000 0.949 307 F CB 1.644 40.718 39.000 0.124 0.000 1.322 307 F HN 0.509 nan 8.300 nan 0.000 0.461 308 N N 1.293 120.082 118.700 0.148 0.000 2.549 308 N HA 0.561 5.301 4.740 -0.001 0.000 0.281 308 N C -0.395 175.246 175.510 0.220 0.000 1.084 308 N CA 0.602 53.675 53.050 0.039 0.000 0.862 308 N CB 1.580 40.081 38.487 0.023 0.000 1.333 308 N HN 1.423 nan 8.380 nan 0.000 0.523 309 G N 0.633 109.588 108.800 0.258 0.000 2.746 309 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.685 309 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.685 309 G C 0.220 175.333 174.900 0.356 0.000 1.350 309 G CA -0.205 45.056 45.100 0.269 0.000 0.837 309 G HN 1.177 nan 8.290 nan 0.000 0.564 310 V N -1.921 118.135 119.914 0.237 0.000 3.398 310 V HA 0.686 4.805 4.120 -0.001 0.000 0.298 310 V C 1.817 178.114 176.094 0.338 0.000 1.496 310 V CA 1.296 63.694 62.300 0.164 0.000 1.044 310 V CB -0.173 31.647 31.823 -0.005 0.000 0.880 310 V HN 3.030 nan 8.190 nan 0.000 0.443 311 G N 0.840 109.834 108.800 0.323 0.000 2.569 311 G HA2 0.025 3.984 3.960 -0.001 0.000 0.259 311 G HA3 0.025 3.984 3.960 -0.001 0.000 0.259 311 G C 0.514 175.523 174.900 0.181 0.000 1.263 311 G CA 0.205 45.474 45.100 0.282 0.000 0.928 311 G HN 1.494 nan 8.290 nan 0.000 0.572 312 G N -1.256 107.650 108.800 0.176 0.000 2.582 312 G HA2 0.850 4.810 3.960 -0.001 0.000 0.232 312 G HA3 0.850 4.810 3.960 -0.001 0.000 0.232 312 G C 0.505 175.146 174.900 -0.431 0.000 1.458 312 G CA 0.572 45.648 45.100 -0.040 0.000 1.062 312 G HN 2.279 nan 8.290 nan 0.000 0.566 313 G N -3.017 105.138 108.800 -1.075 0.000 2.451 313 G HA2 0.405 4.364 3.960 -0.001 0.000 0.292 313 G HA3 0.405 4.364 3.960 -0.001 0.000 0.292 313 G C 0.488 174.565 174.900 -1.371 0.000 1.427 313 G CA 0.640 44.635 45.100 -1.842 0.000 0.792 313 G HN 0.570 nan 8.290 nan 0.000 0.498 314 S N -1.082 114.021 115.700 -0.995 0.000 2.402 314 S HA -0.022 4.448 4.470 -0.001 0.000 0.229 314 S C 1.113 175.157 174.600 -0.926 0.000 1.021 314 S CA 2.019 59.806 58.200 -0.687 0.000 0.974 314 S CB -0.126 62.841 63.200 -0.387 0.000 0.800 314 S HN 0.616 nan 8.310 nan 0.000 0.484 315 W N 0.622 121.792 121.300 -0.217 0.000 3.900 315 W HA 0.275 4.934 4.660 -0.001 0.000 0.186 315 W C 0.237 176.664 176.519 -0.153 0.000 1.082 315 W CA -0.523 56.743 57.345 -0.132 0.000 1.537 315 W CB 0.430 29.851 29.460 -0.065 0.000 0.639 315 W HN 0.064 nan 8.180 nan 0.000 0.912 316 E N 1.172 121.386 120.200 0.024 0.000 2.312 316 E HA 0.403 4.752 4.350 -0.001 0.000 0.267 316 E C -0.972 175.528 176.600 -0.167 0.000 0.894 316 E CA -0.981 55.390 56.400 -0.048 0.000 0.773 316 E CB 1.255 30.945 29.700 -0.016 0.000 1.241 316 E HN -0.189 nan 8.360 nan 0.000 0.432 317 N N 0.381 119.004 118.700 -0.129 0.000 2.454 317 N HA 0.284 5.023 4.740 -0.001 0.000 0.260 317 N C 0.870 176.306 175.510 -0.123 0.000 1.218 317 N CA 1.784 54.751 53.050 -0.138 0.000 0.904 317 N CB 0.804 39.258 38.487 -0.055 0.000 1.065 317 N HN 0.889 nan 8.380 nan 0.000 0.462 318 G N -0.009 108.708 108.800 -0.138 0.000 2.199 318 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 318 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 318 G C -0.277 174.565 174.900 -0.097 0.000 0.982 318 G CA 0.273 45.317 45.100 -0.092 0.000 0.632 318 G HN 0.493 nan 8.290 nan 0.000 0.529 319 V N -0.236 119.561 119.914 -0.194 0.000 2.487 319 V HA 0.759 4.878 4.120 -0.001 0.000 0.298 319 V C -0.585 175.407 176.094 -0.169 0.000 1.028 319 V CA -0.817 61.457 62.300 -0.043 0.000 0.860 319 V CB 1.361 33.180 31.823 -0.006 0.000 0.991 319 V HN 0.298 nan 8.190 nan 0.000 0.427 320 W N 1.493 122.883 121.300 0.151 0.000 2.739 320 W HA 0.543 5.203 4.660 -0.001 0.000 0.331 320 W C -0.192 176.414 176.519 0.145 0.000 1.049 320 W CA -0.568 56.838 57.345 0.102 0.000 1.234 320 W CB 1.203 30.687 29.460 0.040 0.000 1.404 320 W HN 0.449 nan 8.180 nan 0.000 0.477 321 D N 1.290 121.900 120.400 0.350 0.000 2.423 321 D HA -0.130 4.509 4.640 -0.001 0.000 0.238 321 D C 0.820 177.244 176.300 0.206 0.000 1.142 321 D CA 0.200 54.376 54.000 0.293 0.000 0.884 321 D CB 0.577 41.527 40.800 0.250 0.000 1.199 321 D HN 0.467 nan 8.370 nan 0.000 0.438 322 Y N 2.801 123.152 120.300 0.084 0.000 2.224 322 Y HA -0.218 4.332 4.550 -0.001 0.000 0.289 322 Y C 1.942 177.811 175.900 -0.051 0.000 1.146 322 Y CA 1.784 59.866 58.100 -0.030 0.000 1.182 322 Y CB 0.043 38.523 38.460 0.033 0.000 0.983 322 Y HN 0.418 nan 8.280 nan 0.000 0.524 323 K N -1.027 119.286 120.400 -0.145 0.000 2.442 323 K HA -0.122 4.197 4.320 -0.001 0.000 0.198 323 K C 0.725 177.201 176.600 -0.205 0.000 1.044 323 K CA 1.639 57.789 56.287 -0.228 0.000 0.948 323 K CB -0.143 32.332 32.500 -0.041 0.000 0.762 323 K HN 0.224 nan 8.250 nan 0.000 0.472 324 D N 0.267 120.579 120.400 -0.148 0.000 2.339 324 D HA 0.087 4.726 4.640 -0.001 0.000 0.217 324 D C 0.222 176.392 176.300 -0.217 0.000 1.050 324 D CA 0.411 54.346 54.000 -0.108 0.000 0.856 324 D CB 0.253 41.081 40.800 0.047 0.000 0.922 324 D HN 0.193 nan 8.370 nan 0.000 0.518 325 M N 1.627 121.006 119.600 -0.369 0.000 2.314 325 M HA 0.338 4.818 4.480 -0.001 0.000 0.342 325 M C -2.273 173.843 176.300 -0.306 0.000 1.171 325 M CA -1.990 53.044 55.300 -0.443 0.000 1.098 325 M CB 0.873 32.950 32.600 -0.872 0.000 1.559 325 M HN -0.246 nan 8.290 nan 0.000 0.459 326 P HA 0.313 nan 4.420 nan 0.000 0.282 326 P C -1.202 176.018 177.300 -0.132 0.000 1.259 326 P CA -0.517 62.526 63.100 -0.096 0.000 0.826 326 P CB 1.003 32.728 31.700 0.043 0.000 1.064 327 Q N 0.421 120.128 119.800 -0.155 0.000 2.312 327 Q HA 0.190 4.529 4.340 -0.001 0.000 0.236 327 Q C 0.137 176.075 176.000 -0.104 0.000 0.965 327 Q CA -0.445 55.251 55.803 -0.178 0.000 0.894 327 Q CB 0.534 29.108 28.738 -0.275 0.000 1.225 327 Q HN 0.385 nan 8.270 nan 0.000 0.478 328 Q N -0.133 119.608 119.800 -0.098 0.000 2.311 328 Q HA 0.206 4.545 4.340 -0.001 0.000 0.272 328 Q C 0.654 176.616 176.000 -0.062 0.000 1.012 328 Q CA 0.869 56.632 55.803 -0.067 0.000 0.891 328 Q CB 0.412 29.113 28.738 -0.061 0.000 1.201 328 Q HN 1.003 nan 8.270 nan 0.000 0.391 329 G N 1.118 109.892 108.800 -0.042 0.000 2.175 329 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.244 329 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.244 329 G C 0.034 174.916 174.900 -0.031 0.000 0.982 329 G CA -0.170 44.906 45.100 -0.039 0.000 0.641 329 G HN 0.844 nan 8.290 nan 0.000 0.527 330 A N 0.028 122.839 122.820 -0.015 0.000 2.305 330 A HA 0.792 5.111 4.320 -0.001 0.000 0.322 330 A C 0.178 177.791 177.584 0.049 0.000 1.187 330 A CA 0.269 52.318 52.037 0.021 0.000 0.825 330 A CB 0.724 19.748 19.000 0.041 0.000 1.164 330 A HN 1.190 nan 8.150 nan 0.000 0.498 331 Q N 0.986 120.835 119.800 0.083 0.000 2.241 331 Q HA 0.616 4.956 4.340 -0.001 0.000 0.254 331 Q C -1.101 174.939 176.000 0.066 0.000 0.917 331 Q CA -0.621 55.227 55.803 0.075 0.000 0.919 331 Q CB 1.481 30.275 28.738 0.093 0.000 1.237 331 Q HN 0.277 nan 8.270 nan 0.000 0.434 332 V N 3.222 123.143 119.914 0.011 0.000 2.407 332 V HA 0.418 4.538 4.120 -0.001 0.000 0.278 332 V C -0.241 175.751 176.094 -0.170 0.000 1.037 332 V CA -0.455 61.808 62.300 -0.062 0.000 0.900 332 V CB 1.434 33.243 31.823 -0.022 0.000 0.983 332 V HN 0.958 nan 8.190 nan 0.000 0.459 333 T N 5.073 119.394 114.554 -0.388 0.000 2.797 333 T HA 0.499 4.848 4.350 -0.001 0.000 0.279 333 T C -0.483 173.938 174.700 -0.464 0.000 0.991 333 T CA -0.526 61.283 62.100 -0.484 0.000 0.979 333 T CB 1.123 69.498 68.868 -0.822 0.000 0.943 333 T HN 0.742 nan 8.240 nan 0.000 0.444 334 E N 2.538 122.579 120.200 -0.264 0.000 2.185 334 E HA 0.330 4.679 4.350 -0.001 0.000 0.261 334 E C -0.940 175.583 176.600 -0.128 0.000 0.879 334 E CA -0.791 55.498 56.400 -0.186 0.000 0.756 334 E CB 1.258 30.886 29.700 -0.119 0.000 1.152 334 E HN 0.206 nan 8.360 nan 0.000 0.416 335 L N 4.072 125.226 121.223 -0.114 0.000 2.314 335 L HA 0.182 4.521 4.340 -0.001 0.000 0.275 335 L C 0.798 177.637 176.870 -0.053 0.000 1.068 335 L CA 0.082 54.879 54.840 -0.072 0.000 0.894 335 L CB 0.202 42.217 42.059 -0.074 0.000 1.275 335 L HN 0.595 nan 8.230 nan 0.000 0.432 336 E N 0.888 121.069 120.200 -0.032 0.000 2.085 336 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 336 E C 1.548 178.161 176.600 0.021 0.000 0.994 336 E CA 1.611 58.007 56.400 -0.007 0.000 0.801 336 E CB 0.055 29.752 29.700 -0.006 0.000 0.743 336 E HN 0.646 nan 8.360 nan 0.000 0.453 337 D N 1.009 121.414 120.400 0.009 0.000 2.144 337 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 337 D C 1.802 178.151 176.300 0.081 0.000 0.984 337 D CA 1.189 55.194 54.000 0.009 0.000 0.834 337 D CB -0.377 40.405 40.800 -0.030 0.000 0.955 337 D HN 0.521 nan 8.370 nan 0.000 0.465 338 I N -4.183 116.437 120.570 0.083 0.000 3.956 338 I HA 0.536 4.705 4.170 -0.001 0.000 0.333 338 I C 0.559 176.733 176.117 0.095 0.000 1.302 338 I CA -0.144 61.258 61.300 0.170 0.000 1.122 338 I CB -0.041 37.995 38.000 0.060 0.000 1.013 338 I HN 0.007 nan 8.210 nan 0.000 0.405 339 A N 1.531 124.380 122.820 0.049 0.000 2.183 339 A HA 0.173 4.492 4.320 -0.001 0.000 0.278 339 A C 0.252 177.791 177.584 -0.074 0.000 1.404 339 A CA 0.627 52.657 52.037 -0.012 0.000 0.737 339 A CB -1.938 17.049 19.000 -0.022 0.000 1.172 339 A HN 1.568 nan 8.150 nan 0.000 0.338 340 A N 0.438 123.188 122.820 -0.117 0.000 2.566 340 A HA 0.980 5.299 4.320 -0.001 0.000 0.297 340 A C -0.139 177.364 177.584 -0.135 0.000 1.059 340 A CA 0.413 52.351 52.037 -0.164 0.000 0.691 340 A CB 0.914 19.656 19.000 -0.430 0.000 1.282 340 A HN 2.330 nan 8.150 nan 0.000 0.401 341 S N 0.210 115.863 115.700 -0.080 0.000 2.618 341 S HA 0.977 5.446 4.470 -0.001 0.000 0.277 341 S C -0.786 173.767 174.600 -0.079 0.000 1.138 341 S CA -0.421 57.683 58.200 -0.160 0.000 0.844 341 S CB 1.505 64.558 63.200 -0.244 0.000 1.127 341 S HN 2.054 nan 8.310 nan 0.000 0.474 342 Y N -1.703 118.480 120.300 -0.195 0.000 2.713 342 Y HA 0.801 5.350 4.550 -0.001 0.000 0.335 342 Y C -0.944 174.892 175.900 -0.106 0.000 1.222 342 Y CA -0.879 57.118 58.100 -0.172 0.000 1.061 342 Y CB 0.685 39.149 38.460 0.007 0.000 1.314 342 Y HN 0.994 nan 8.280 nan 0.000 0.453 343 S N 0.892 116.770 115.700 0.296 0.000 2.532 343 S HA 0.763 5.232 4.470 -0.001 0.000 0.301 343 S C -1.876 172.989 174.600 0.443 0.000 1.083 343 S CA -0.611 57.766 58.200 0.295 0.000 1.025 343 S CB 2.170 65.567 63.200 0.328 0.000 1.056 343 S HN 1.006 nan 8.310 nan 0.000 0.494 344 Y N 1.233 121.657 120.300 0.207 0.000 2.396 344 Y HA 0.462 5.012 4.550 -0.001 0.000 0.332 344 Y C -1.653 174.322 175.900 0.125 0.000 1.034 344 Y CA -0.853 57.353 58.100 0.177 0.000 1.057 344 Y CB 1.827 40.420 38.460 0.222 0.000 1.220 344 Y HN 0.858 nan 8.280 nan 0.000 0.440 345 D N 5.381 125.543 120.400 -0.396 0.000 2.412 345 D HA 0.157 4.796 4.640 -0.001 0.000 0.224 345 D C 0.672 176.586 176.300 -0.644 0.000 1.093 345 D CA -0.167 53.636 54.000 -0.328 0.000 0.850 345 D CB 1.750 42.464 40.800 -0.143 0.000 1.046 345 D HN 0.646 nan 8.370 nan 0.000 0.507 346 K N 3.605 123.753 120.400 -0.420 0.000 2.103 346 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 346 K C 1.239 177.750 176.600 -0.147 0.000 1.048 346 K CA 1.443 57.582 56.287 -0.247 0.000 0.930 346 K CB 0.085 32.594 32.500 0.016 0.000 0.716 346 K HN 0.361 nan 8.250 nan 0.000 0.444 347 N N 0.441 119.072 118.700 -0.115 0.000 2.171 347 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 347 N C 1.297 176.768 175.510 -0.064 0.000 1.021 347 N CA 1.263 54.275 53.050 -0.064 0.000 0.854 347 N CB -0.061 38.396 38.487 -0.051 0.000 0.994 347 N HN 0.288 nan 8.380 nan 0.000 0.426 348 K N 0.646 120.988 120.400 -0.095 0.000 2.361 348 K HA 0.184 4.503 4.320 -0.001 0.000 0.196 348 K C -0.061 176.533 176.600 -0.009 0.000 1.039 348 K CA -0.087 56.166 56.287 -0.056 0.000 1.001 348 K CB 0.396 32.850 32.500 -0.075 0.000 0.795 348 K HN 0.069 nan 8.250 nan 0.000 0.495 349 R N 0.301 120.733 120.500 -0.112 0.000 3.336 349 R HA -0.219 4.120 4.340 -0.001 0.000 0.260 349 R C -1.158 175.223 176.300 0.135 0.000 1.032 349 R CA 0.491 56.569 56.100 -0.037 0.000 0.693 349 R CB -2.215 28.162 30.300 0.127 0.000 1.134 349 R HN 0.234 nan 8.270 nan 0.000 0.433 350 Y N 0.738 120.942 120.300 -0.159 0.000 2.341 350 Y HA 0.457 5.006 4.550 -0.001 0.000 0.338 350 Y C -0.476 175.481 175.900 0.096 0.000 0.965 350 Y CA -1.421 56.685 58.100 0.010 0.000 1.108 350 Y CB 1.165 39.606 38.460 -0.031 0.000 1.180 350 Y HN 0.173 nan 8.280 nan 0.000 0.458 351 L N 7.714 128.905 121.223 -0.053 0.000 2.334 351 L HA 0.653 4.992 4.340 -0.001 0.000 0.276 351 L C -1.347 175.458 176.870 -0.109 0.000 1.014 351 L CA -0.859 54.029 54.840 0.081 0.000 0.815 351 L CB 1.435 43.548 42.059 0.091 0.000 1.268 351 L HN 0.690 nan 8.230 nan 0.000 0.428 352 I N 3.092 123.708 120.570 0.076 0.000 2.500 352 I HA 0.162 4.331 4.170 -0.001 0.000 0.286 352 I C -0.190 176.110 176.117 0.305 0.000 1.063 352 I CA -0.391 60.985 61.300 0.126 0.000 1.062 352 I CB 2.033 40.099 38.000 0.109 0.000 1.223 352 I HN 0.577 nan 8.210 nan 0.000 0.435 353 S N 7.210 123.080 115.700 0.283 0.000 2.411 353 S HA 0.576 5.045 4.470 -0.001 0.000 0.294 353 S C -0.900 173.878 174.600 0.296 0.000 1.115 353 S CA -0.185 58.181 58.200 0.277 0.000 1.071 353 S CB -0.108 63.257 63.200 0.275 0.000 0.967 353 S HN 0.490 nan 8.310 nan 0.000 0.488 354 Y N 1.142 121.533 120.300 0.152 0.000 2.638 354 Y HA 0.643 5.192 4.550 -0.001 0.000 0.335 354 Y C -1.163 174.787 175.900 0.084 0.000 1.155 354 Y CA -1.463 56.693 58.100 0.093 0.000 1.046 354 Y CB 0.503 39.054 38.460 0.152 0.000 1.303 354 Y HN 0.262 nan 8.280 nan 0.000 0.460 355 D N 1.726 122.223 120.400 0.162 0.000 2.210 355 D HA 0.355 4.994 4.640 -0.001 0.000 0.249 355 D C -0.067 176.296 176.300 0.106 0.000 1.078 355 D CA 0.059 54.075 54.000 0.026 0.000 0.875 355 D CB 1.882 42.673 40.800 -0.015 0.000 1.175 355 D HN 0.772 nan 8.370 nan 0.000 0.440 356 T N -2.483 112.090 114.554 0.031 0.000 2.912 356 T HA 0.293 4.642 4.350 -0.001 0.000 0.280 356 T C 1.689 176.428 174.700 0.064 0.000 0.989 356 T CA -0.691 61.492 62.100 0.138 0.000 0.995 356 T CB 1.096 70.003 68.868 0.065 0.000 1.077 356 T HN 0.122 nan 8.240 nan 0.000 0.531 357 V N -0.509 119.469 119.914 0.106 0.000 2.392 357 V HA -0.128 3.992 4.120 -0.001 0.000 0.249 357 V C 2.522 178.640 176.094 0.039 0.000 1.059 357 V CA 2.080 64.417 62.300 0.063 0.000 1.051 357 V CB -1.307 30.569 31.823 0.088 0.000 0.658 357 V HN 0.934 nan 8.190 nan 0.000 0.455 358 K N 0.367 120.788 120.400 0.035 0.000 2.032 358 K HA -0.102 4.217 4.320 -0.001 0.000 0.209 358 K C 1.984 178.590 176.600 0.010 0.000 1.048 358 K CA 2.242 58.540 56.287 0.018 0.000 0.927 358 K CB -0.409 32.096 32.500 0.007 0.000 0.712 358 K HN 0.459 nan 8.250 nan 0.000 0.441 359 I N 1.078 121.647 120.570 -0.003 0.000 2.493 359 I HA -0.108 4.061 4.170 -0.001 0.000 0.254 359 I C 2.230 178.349 176.117 0.003 0.000 1.160 359 I CA 1.291 62.584 61.300 -0.012 0.000 1.445 359 I CB -1.511 36.465 38.000 -0.040 0.000 1.086 359 I HN 0.276 nan 8.210 nan 0.000 0.433 360 A N 0.813 123.642 122.820 0.015 0.000 1.930 360 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 360 A C 2.504 180.117 177.584 0.047 0.000 1.175 360 A CA 1.582 53.645 52.037 0.042 0.000 0.627 360 A CB -1.177 17.852 19.000 0.050 0.000 0.815 360 A HN 0.402 nan 8.150 nan 0.000 0.443 361 G N -0.258 108.563 108.800 0.036 0.000 2.422 361 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 361 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 361 G C 1.627 176.549 174.900 0.036 0.000 1.146 361 G CA 0.991 46.111 45.100 0.033 0.000 0.769 361 G HN 0.361 nan 8.290 nan 0.000 0.547 362 K N 0.835 121.257 120.400 0.036 0.000 2.097 362 K HA -0.004 4.315 4.320 -0.001 0.000 0.206 362 K C 2.464 179.105 176.600 0.068 0.000 1.049 362 K CA 0.882 57.202 56.287 0.055 0.000 0.933 362 K CB -0.288 32.243 32.500 0.051 0.000 0.717 362 K HN 0.325 nan 8.250 nan 0.000 0.442 363 K N 0.401 120.821 120.400 0.034 0.000 2.097 363 K HA -0.044 4.275 4.320 -0.001 0.000 0.205 363 K C 2.191 178.827 176.600 0.061 0.000 1.050 363 K CA 1.080 57.384 56.287 0.027 0.000 0.938 363 K CB -0.136 32.353 32.500 -0.019 0.000 0.718 363 K HN 0.074 nan 8.250 nan 0.000 0.442 364 A N 2.047 124.885 122.820 0.029 0.000 1.883 364 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 364 A C 1.942 179.508 177.584 -0.031 0.000 1.186 364 A CA 1.595 53.618 52.037 -0.023 0.000 0.624 364 A CB -0.425 18.567 19.000 -0.014 0.000 0.822 364 A HN 0.317 nan 8.150 nan 0.000 0.444 365 E N -1.788 118.429 120.200 0.028 0.000 2.110 365 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 365 E C 1.869 178.516 176.600 0.079 0.000 0.988 365 E CA 1.472 57.900 56.400 0.046 0.000 0.804 365 E CB -0.321 29.425 29.700 0.076 0.000 0.745 365 E HN 0.806 nan 8.360 nan 0.000 0.458 366 Y N 1.390 121.685 120.300 -0.009 0.000 2.181 366 Y HA -0.197 4.352 4.550 -0.001 0.000 0.288 366 Y C 1.940 177.821 175.900 -0.032 0.000 1.146 366 Y CA 1.360 59.457 58.100 -0.005 0.000 1.164 366 Y CB -0.092 38.334 38.460 -0.057 0.000 0.982 366 Y HN -0.061 nan 8.280 nan 0.000 0.515 367 I N -0.726 119.834 120.570 -0.016 0.000 2.142 367 I HA -0.356 3.813 4.170 -0.001 0.000 0.240 367 I C 2.212 178.249 176.117 -0.133 0.000 1.078 367 I CA 1.912 63.139 61.300 -0.123 0.000 1.343 367 I CB -0.813 37.085 38.000 -0.170 0.000 1.046 367 I HN 0.210 nan 8.210 nan 0.000 0.405 368 T N 0.625 115.092 114.554 -0.146 0.000 2.674 368 T HA -0.196 4.153 4.350 -0.001 0.000 0.265 368 T C 1.935 176.653 174.700 0.029 0.000 1.039 368 T CA 1.283 63.380 62.100 -0.006 0.000 1.150 368 T CB -0.220 68.637 68.868 -0.019 0.000 0.864 368 T HN 0.262 nan 8.240 nan 0.000 0.427 369 K N 1.073 121.453 120.400 -0.034 0.000 2.044 369 K HA -0.062 4.258 4.320 -0.001 0.000 0.210 369 K C 1.766 178.313 176.600 -0.089 0.000 1.049 369 K CA 1.243 57.503 56.287 -0.044 0.000 0.927 369 K CB -0.137 32.341 32.500 -0.037 0.000 0.713 369 K HN 0.316 nan 8.250 nan 0.000 0.443 370 N N 0.052 118.628 118.700 -0.207 0.000 2.314 370 N HA 0.005 4.744 4.740 -0.001 0.000 0.200 370 N C 0.206 175.656 175.510 -0.101 0.000 1.135 370 N CA 0.567 53.489 53.050 -0.212 0.000 0.835 370 N CB 0.913 39.136 38.487 -0.441 0.000 0.989 370 N HN 0.296 nan 8.380 nan 0.000 0.478 371 G N 2.019 110.812 108.800 -0.010 0.000 2.366 371 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.299 371 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.299 371 G C 0.247 175.187 174.900 0.067 0.000 1.020 371 G CA 0.376 45.514 45.100 0.064 0.000 1.026 371 G HN 0.255 nan 8.290 nan 0.000 0.512 372 M N -0.638 119.012 119.600 0.084 0.000 2.197 372 M HA 0.434 4.913 4.480 -0.001 0.000 0.305 372 M C 1.900 178.302 176.300 0.171 0.000 1.162 372 M CA 0.375 55.715 55.300 0.068 0.000 1.099 372 M CB 0.764 33.364 32.600 0.001 0.000 1.430 372 M HN 0.160 nan 8.290 nan 0.000 0.481 373 G N -0.119 108.746 108.800 0.108 0.000 2.559 373 G HA2 0.354 4.313 3.960 -0.001 0.000 0.216 373 G HA3 0.354 4.313 3.960 -0.001 0.000 0.216 373 G C 0.572 175.553 174.900 0.135 0.000 1.126 373 G CA 0.628 45.788 45.100 0.099 0.000 0.778 373 G HN 1.027 nan 8.290 nan 0.000 0.543 374 G N -2.051 106.826 108.800 0.129 0.000 2.270 374 G HA2 0.495 4.455 3.960 -0.001 0.000 0.268 374 G HA3 0.495 4.455 3.960 -0.001 0.000 0.268 374 G C -0.261 174.594 174.900 -0.075 0.000 1.312 374 G CA -0.145 44.993 45.100 0.063 0.000 1.050 374 G HN 1.023 nan 8.290 nan 0.000 0.474 375 G N -0.835 107.883 108.800 -0.137 0.000 2.481 375 G HA2 0.743 4.702 3.960 -0.001 0.000 0.315 375 G HA3 0.743 4.702 3.960 -0.001 0.000 0.315 375 G C -0.524 174.033 174.900 -0.570 0.000 1.231 375 G CA -0.137 44.691 45.100 -0.454 0.000 0.968 375 G HN 1.061 nan 8.290 nan 0.000 0.482 376 M N 1.487 120.686 119.600 -0.669 0.000 2.518 376 M HA 0.577 5.056 4.480 -0.001 0.000 0.300 376 M C -2.028 174.097 176.300 -0.291 0.000 1.175 376 M CA -0.866 54.301 55.300 -0.221 0.000 0.890 376 M CB 2.262 34.932 32.600 0.118 0.000 1.710 376 M HN 0.648 nan 8.290 nan 0.000 0.453 377 W N 3.489 124.996 121.300 0.345 0.000 2.936 377 W HA 0.436 5.095 4.660 -0.001 0.000 0.338 377 W C -1.273 175.478 176.519 0.386 0.000 1.121 377 W CA -0.677 56.855 57.345 0.311 0.000 1.209 377 W CB 1.701 31.290 29.460 0.216 0.000 1.420 377 W HN 0.723 nan 8.180 nan 0.000 0.516 378 W N 4.710 126.197 121.300 0.311 0.000 2.463 378 W HA 0.379 5.039 4.660 -0.001 0.000 0.316 378 W C -1.273 175.336 176.519 0.150 0.000 1.004 378 W CA -0.593 56.829 57.345 0.128 0.000 1.309 378 W CB 1.464 30.863 29.460 -0.103 0.000 1.288 378 W HN 0.557 nan 8.180 nan 0.000 0.423 379 E N 0.902 120.926 120.200 -0.292 0.000 2.449 379 E HA 0.335 4.685 4.350 -0.001 0.000 0.278 379 E C 0.760 177.180 176.600 -0.299 0.000 0.992 379 E CA -0.410 55.701 56.400 -0.482 0.000 0.807 379 E CB 1.135 30.076 29.700 -1.266 0.000 1.350 379 E HN 0.091 nan 8.360 nan 0.000 0.462 380 S N 0.459 116.000 115.700 -0.264 0.000 2.428 380 S HA -0.318 4.151 4.470 -0.001 0.000 0.240 380 S C 1.712 176.030 174.600 -0.470 0.000 1.036 380 S CA 1.868 59.951 58.200 -0.195 0.000 1.009 380 S CB -1.025 62.199 63.200 0.039 0.000 0.803 380 S HN 0.701 nan 8.310 nan 0.000 0.486 381 S N 2.118 117.369 115.700 -0.747 0.000 2.406 381 S HA -0.045 4.424 4.470 -0.001 0.000 0.228 381 S C 1.843 176.244 174.600 -0.333 0.000 1.020 381 S CA 0.865 58.526 58.200 -0.898 0.000 0.965 381 S CB -0.931 61.846 63.200 -0.705 0.000 0.798 381 S HN 0.810 nan 8.310 nan 0.000 0.488 382 S N 0.507 116.112 115.700 -0.159 0.000 2.631 382 S HA 0.209 4.678 4.470 -0.001 0.000 0.217 382 S C 0.088 174.766 174.600 0.130 0.000 0.958 382 S CA -0.272 57.951 58.200 0.039 0.000 0.920 382 S CB -0.461 62.816 63.200 0.129 0.000 0.776 382 S HN 0.525 nan 8.310 nan 0.000 0.517 383 D N 1.851 122.303 120.400 0.086 0.000 2.348 383 D HA 0.348 4.987 4.640 -0.001 0.000 0.249 383 D C -0.171 176.229 176.300 0.168 0.000 1.110 383 D CA -0.353 53.758 54.000 0.185 0.000 0.967 383 D CB 0.863 41.692 40.800 0.050 0.000 1.139 383 D HN 0.096 nan 8.370 nan 0.000 0.466 384 K N 0.048 120.593 120.400 0.242 0.000 2.090 384 K HA 0.411 4.730 4.320 -0.001 0.000 0.250 384 K C -0.424 176.226 176.600 0.083 0.000 1.004 384 K CA -0.549 55.809 56.287 0.118 0.000 0.919 384 K CB 1.131 33.695 32.500 0.107 0.000 1.045 384 K HN 0.362 nan 8.250 nan 0.000 0.471 385 T N 0.954 115.537 114.554 0.048 0.000 2.795 385 T HA 0.526 4.875 4.350 -0.001 0.000 0.282 385 T C 0.177 174.891 174.700 0.022 0.000 0.980 385 T CA 0.022 62.141 62.100 0.031 0.000 1.012 385 T CB 1.390 70.276 68.868 0.031 0.000 0.936 385 T HN 0.882 nan 8.240 nan 0.000 0.457 386 G N 3.585 112.389 108.800 0.008 0.000 2.508 386 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.220 386 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.220 386 G C 0.770 175.676 174.900 0.010 0.000 1.287 386 G CA 0.218 45.320 45.100 0.004 0.000 0.916 386 G HN 0.682 nan 8.290 nan 0.000 0.574 387 N N 0.145 118.853 118.700 0.013 0.000 2.133 387 N HA -0.137 4.602 4.740 -0.001 0.000 0.193 387 N C 1.703 177.238 175.510 0.041 0.000 1.012 387 N CA 2.206 55.267 53.050 0.020 0.000 0.871 387 N CB -0.012 38.487 38.487 0.019 0.000 1.011 387 N HN 0.492 nan 8.380 nan 0.000 0.435 388 E N -0.212 120.025 120.200 0.062 0.000 2.437 388 E HA 0.020 4.369 4.350 -0.001 0.000 0.189 388 E C -0.234 176.477 176.600 0.186 0.000 1.054 388 E CA -0.078 56.395 56.400 0.122 0.000 0.874 388 E CB 0.163 29.930 29.700 0.111 0.000 1.011 388 E HN 0.188 nan 8.360 nan 0.000 0.474 389 S N 0.755 116.513 115.700 0.097 0.000 2.531 389 S HA 0.125 4.595 4.470 -0.001 0.000 0.279 389 S C 1.408 176.002 174.600 -0.011 0.000 1.305 389 S CA -0.450 57.788 58.200 0.062 0.000 1.058 389 S CB 0.554 63.740 63.200 -0.023 0.000 0.899 389 S HN 0.196 nan 8.310 nan 0.000 0.493 390 L N 5.050 126.216 121.223 -0.094 0.000 2.056 390 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 390 L C 2.384 179.172 176.870 -0.136 0.000 1.078 390 L CA 0.913 55.665 54.840 -0.146 0.000 0.749 390 L CB -0.666 41.230 42.059 -0.272 0.000 0.901 390 L HN 0.595 nan 8.230 nan 0.000 0.433 391 V N 0.307 119.987 119.914 -0.391 0.000 2.295 391 V HA -0.221 3.899 4.120 -0.001 0.000 0.246 391 V C 2.671 178.571 176.094 -0.323 0.000 1.049 391 V CA 2.059 63.948 62.300 -0.685 0.000 1.024 391 V CB -1.420 29.811 31.823 -0.987 0.000 0.648 391 V HN 0.568 nan 8.190 nan 0.000 0.447 392 G N -0.346 108.311 108.800 -0.239 0.000 2.440 392 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 392 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 392 G C 1.679 176.539 174.900 -0.067 0.000 1.154 392 G CA 1.652 46.664 45.100 -0.148 0.000 0.767 392 G HN 0.483 nan 8.290 nan 0.000 0.552 393 T N 0.807 115.340 114.554 -0.035 0.000 2.708 393 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 393 T C 2.554 177.274 174.700 0.033 0.000 1.037 393 T CA 1.322 63.425 62.100 0.007 0.000 1.146 393 T CB -0.325 68.556 68.868 0.021 0.000 0.865 393 T HN 0.075 nan 8.240 nan 0.000 0.435 394 V N 1.284 121.250 119.914 0.086 0.000 2.261 394 V HA -0.165 3.955 4.120 -0.001 0.000 0.246 394 V C 2.705 178.851 176.094 0.086 0.000 1.047 394 V CA 1.391 63.778 62.300 0.145 0.000 1.015 394 V CB -0.875 31.192 31.823 0.407 0.000 0.642 394 V HN 0.301 nan 8.190 nan 0.000 0.446 395 V N 0.500 120.463 119.914 0.081 0.000 2.252 395 V HA -0.367 3.753 4.120 -0.001 0.000 0.249 395 V C 2.203 178.307 176.094 0.017 0.000 1.056 395 V CA 2.762 65.087 62.300 0.042 0.000 1.022 395 V CB -1.083 30.725 31.823 -0.026 0.000 0.641 395 V HN 0.585 nan 8.190 nan 0.000 0.445 396 N N 0.255 118.956 118.700 0.002 0.000 2.166 396 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 396 N C 1.802 177.318 175.510 0.009 0.000 1.019 396 N CA 1.299 54.352 53.050 0.005 0.000 0.856 396 N CB -0.459 38.027 38.487 -0.001 0.000 0.993 396 N HN 0.508 nan 8.380 nan 0.000 0.426 397 G N -0.397 108.405 108.800 0.004 0.000 2.471 397 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.219 397 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.219 397 G C 1.099 175.975 174.900 -0.039 0.000 1.125 397 G CA 0.319 45.415 45.100 -0.007 0.000 0.775 397 G HN 0.144 nan 8.290 nan 0.000 0.548 398 L N 0.211 121.397 121.223 -0.062 0.000 2.554 398 L HA 0.325 4.664 4.340 -0.001 0.000 0.226 398 L C 2.028 178.938 176.870 0.066 0.000 1.137 398 L CA 0.933 55.686 54.840 -0.145 0.000 0.863 398 L CB -0.050 41.882 42.059 -0.212 0.000 0.985 398 L HN 0.401 nan 8.230 nan 0.000 0.451 399 G N -2.160 106.678 108.800 0.064 0.000 2.175 399 G HA2 0.132 4.091 3.960 -0.001 0.000 0.182 399 G HA3 0.132 4.091 3.960 -0.001 0.000 0.182 399 G C 0.710 175.653 174.900 0.072 0.000 1.003 399 G CA -0.206 44.947 45.100 0.088 0.000 0.666 399 G HN 0.865 nan 8.290 nan 0.000 0.506 400 G N -1.565 107.269 108.800 0.057 0.000 2.757 400 G HA2 0.258 4.217 3.960 -0.001 0.000 0.638 400 G HA3 0.258 4.217 3.960 -0.001 0.000 0.638 400 G C 1.142 176.071 174.900 0.049 0.000 1.344 400 G CA 0.958 46.081 45.100 0.037 0.000 0.855 400 G HN 1.843 nan 8.290 nan 0.000 0.537 401 T N -2.073 112.495 114.554 0.022 0.000 2.737 401 T HA -0.022 4.327 4.350 -0.001 0.000 0.269 401 T C 2.673 177.395 174.700 0.036 0.000 1.040 401 T CA 2.355 64.468 62.100 0.022 0.000 1.142 401 T CB -0.743 68.123 68.868 -0.004 0.000 0.861 401 T HN 2.092 nan 8.240 nan 0.000 0.456 402 G N 1.399 110.218 108.800 0.031 0.000 2.501 402 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.220 402 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.220 402 G C 1.585 176.510 174.900 0.041 0.000 1.114 402 G CA 0.342 45.459 45.100 0.028 0.000 0.757 402 G HN 0.432 nan 8.290 nan 0.000 0.559 403 K N -0.075 120.372 120.400 0.078 0.000 2.374 403 K HA 0.280 4.599 4.320 -0.001 0.000 0.196 403 K C 0.776 177.450 176.600 0.124 0.000 1.023 403 K CA -0.190 56.159 56.287 0.103 0.000 1.103 403 K CB 0.267 32.889 32.500 0.204 0.000 0.848 403 K HN 0.300 nan 8.250 nan 0.000 0.528 404 L N 1.430 122.722 121.223 0.115 0.000 2.453 404 L HA 0.160 4.499 4.340 -0.001 0.000 0.261 404 L C 0.929 177.834 176.870 0.057 0.000 1.179 404 L CA -0.431 54.484 54.840 0.126 0.000 0.813 404 L CB 0.364 42.492 42.059 0.115 0.000 1.110 404 L HN 0.130 nan 8.230 nan 0.000 0.466 405 E N 1.765 122.001 120.200 0.061 0.000 2.417 405 E HA -0.040 4.309 4.350 -0.001 0.000 0.261 405 E C -0.962 175.654 176.600 0.027 0.000 1.000 405 E CA -0.387 56.030 56.400 0.028 0.000 0.919 405 E CB 0.605 30.338 29.700 0.054 0.000 0.955 405 E HN 0.311 nan 8.360 nan 0.000 0.455 406 Q N 4.353 124.158 119.800 0.008 0.000 2.372 406 Q HA 0.319 4.658 4.340 -0.001 0.000 0.259 406 Q C -0.540 175.461 176.000 0.002 0.000 0.993 406 Q CA -0.224 55.579 55.803 0.001 0.000 0.854 406 Q CB 1.449 30.183 28.738 -0.006 0.000 1.231 406 Q HN 0.413 nan 8.270 nan 0.000 0.462 407 R N 2.327 122.826 120.500 -0.002 0.000 2.659 407 R HA 0.123 4.462 4.340 -0.001 0.000 0.290 407 R C -0.980 175.309 176.300 -0.019 0.000 1.253 407 R CA -0.214 55.885 56.100 -0.001 0.000 1.010 407 R CB 1.199 31.517 30.300 0.029 0.000 1.236 407 R HN 0.776 nan 8.270 nan 0.000 0.413 408 E N 3.007 123.191 120.200 -0.026 0.000 2.452 408 E HA -0.072 4.278 4.350 -0.001 0.000 0.261 408 E C 0.020 176.596 176.600 -0.039 0.000 0.987 408 E CA -0.043 56.336 56.400 -0.035 0.000 0.926 408 E CB 0.615 30.293 29.700 -0.036 0.000 0.934 408 E HN 0.608 nan 8.360 nan 0.000 0.452 409 N N 2.609 121.286 118.700 -0.038 0.000 2.364 409 N HA 0.061 4.800 4.740 -0.001 0.000 0.264 409 N C -0.773 174.731 175.510 -0.009 0.000 1.263 409 N CA -0.489 52.551 53.050 -0.016 0.000 0.959 409 N CB 0.594 39.069 38.487 -0.020 0.000 1.204 409 N HN 0.400 nan 8.380 nan 0.000 0.550 410 E N -0.829 119.405 120.200 0.056 0.000 2.166 410 E HA 0.343 4.692 4.350 -0.001 0.000 0.275 410 E C -0.453 176.254 176.600 0.177 0.000 0.941 410 E CA -0.374 56.056 56.400 0.050 0.000 0.784 410 E CB 0.758 30.490 29.700 0.053 0.000 1.115 410 E HN 0.662 nan 8.360 nan 0.000 0.399 411 L N 2.253 123.538 121.223 0.105 0.000 2.672 411 L HA 0.283 4.623 4.340 -0.001 0.000 0.236 411 L C 0.638 177.685 176.870 0.295 0.000 1.092 411 L CA -0.129 54.866 54.840 0.258 0.000 0.887 411 L CB 0.562 42.680 42.059 0.098 0.000 1.168 411 L HN 0.383 nan 8.230 nan 0.000 0.502 412 S N 0.060 115.739 115.700 -0.035 0.000 2.439 412 S HA 0.296 4.765 4.470 -0.001 0.000 0.282 412 S C -0.943 173.394 174.600 -0.438 0.000 1.170 412 S CA -0.158 57.972 58.200 -0.116 0.000 1.054 412 S CB -0.086 63.046 63.200 -0.113 0.000 0.956 412 S HN 0.172 nan 8.310 nan 0.000 0.490 413 Y N 6.191 126.512 120.300 0.035 0.000 2.662 413 Y HA 0.324 4.873 4.550 -0.001 0.000 0.358 413 Y C -1.627 174.261 175.900 -0.020 0.000 1.041 413 Y CA -1.620 56.486 58.100 0.009 0.000 1.184 413 Y CB 1.279 39.733 38.460 -0.010 0.000 1.114 413 Y HN 0.543 nan 8.280 nan 0.000 0.650 414 P HA -0.117 nan 4.420 nan 0.000 0.223 414 P C 0.394 177.740 177.300 0.077 0.000 1.151 414 P CA 1.329 64.454 63.100 0.041 0.000 0.787 414 P CB 0.583 32.302 31.700 0.032 0.000 0.788 415 E N -0.264 120.005 120.200 0.115 0.000 2.463 415 E HA 0.082 4.432 4.350 -0.001 0.000 0.193 415 E C 0.536 177.176 176.600 0.067 0.000 1.041 415 E CA -0.251 56.224 56.400 0.126 0.000 0.879 415 E CB 0.188 30.027 29.700 0.232 0.000 0.997 415 E HN 0.088 nan 8.360 nan 0.000 0.478 416 S N 0.462 116.197 115.700 0.058 0.000 2.562 416 S HA 0.007 4.477 4.470 -0.001 0.000 0.281 416 S C 1.086 175.625 174.600 -0.102 0.000 1.333 416 S CA -0.328 57.866 58.200 -0.010 0.000 1.052 416 S CB 1.544 64.751 63.200 0.013 0.000 0.884 416 S HN 0.107 nan 8.310 nan 0.000 0.506 417 V N 5.732 125.493 119.914 -0.255 0.000 3.141 417 V HA 0.149 4.269 4.120 -0.001 0.000 0.265 417 V C -0.503 175.306 176.094 -0.474 0.000 1.126 417 V CA 0.887 62.956 62.300 -0.384 0.000 1.141 417 V CB -0.761 30.753 31.823 -0.515 0.000 0.743 417 V HN 0.812 nan 8.190 nan 0.000 0.492 418 Y N 0.662 120.897 120.300 -0.108 0.000 2.326 418 Y HA 0.313 4.863 4.550 -0.001 0.000 0.337 418 Y C 1.422 177.237 175.900 -0.142 0.000 1.023 418 Y CA -0.570 57.444 58.100 -0.144 0.000 1.143 418 Y CB 0.872 39.200 38.460 -0.220 0.000 1.183 418 Y HN 0.132 nan 8.280 nan 0.000 0.485 419 D N 1.815 122.226 120.400 0.019 0.000 2.097 419 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 419 D C 1.570 177.835 176.300 -0.057 0.000 0.984 419 D CA 1.627 55.615 54.000 -0.020 0.000 0.826 419 D CB 0.008 40.803 40.800 -0.010 0.000 0.973 419 D HN 0.697 nan 8.370 nan 0.000 0.460 420 N N 1.772 120.415 118.700 -0.095 0.000 2.104 420 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 420 N C 2.095 177.467 175.510 -0.230 0.000 1.024 420 N CA 0.714 53.666 53.050 -0.162 0.000 0.853 420 N CB -1.019 37.323 38.487 -0.242 0.000 1.008 420 N HN 0.229 nan 8.380 nan 0.000 0.424 421 L N 1.129 122.185 121.223 -0.277 0.000 2.005 421 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 421 L C 2.540 179.224 176.870 -0.310 0.000 1.072 421 L CA 1.828 56.404 54.840 -0.439 0.000 0.744 421 L CB -0.403 41.416 42.059 -0.400 0.000 0.895 421 L HN 0.331 nan 8.230 nan 0.000 0.433 422 K N -1.470 118.852 120.400 -0.131 0.000 2.283 422 K HA -0.128 4.191 4.320 -0.001 0.000 0.202 422 K C 1.162 177.744 176.600 -0.030 0.000 1.048 422 K CA 1.833 58.096 56.287 -0.039 0.000 0.948 422 K CB -0.518 31.981 32.500 -0.003 0.000 0.742 422 K HN 0.315 nan 8.250 nan 0.000 0.458 423 N N 0.395 119.060 118.700 -0.058 0.000 2.322 423 N HA 0.089 4.828 4.740 -0.001 0.000 0.194 423 N C 0.092 175.592 175.510 -0.016 0.000 1.126 423 N CA 0.598 53.631 53.050 -0.028 0.000 0.845 423 N CB 0.980 39.449 38.487 -0.030 0.000 0.976 423 N HN 0.479 nan 8.380 nan 0.000 0.475 424 G N 1.126 109.904 108.800 -0.036 0.000 2.176 424 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.252 424 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.252 424 G C 0.173 175.127 174.900 0.090 0.000 1.024 424 G CA 0.018 45.166 45.100 0.079 0.000 0.755 424 G HN 0.193 nan 8.290 nan 0.000 0.507 425 M N -1.885 117.667 119.600 -0.081 0.000 2.303 425 M HA -0.175 4.304 4.480 -0.001 0.000 0.189 425 M C -0.382 175.913 176.300 -0.008 0.000 0.688 425 M CA 1.366 56.627 55.300 -0.065 0.000 0.479 425 M CB -1.822 30.772 32.600 -0.011 0.000 1.094 425 M HN 0.468 nan 8.290 nan 0.000 0.907 426 P HA 0.062 nan 4.420 nan 0.000 0.215 426 P C 0.412 177.705 177.300 -0.011 0.000 1.160 426 P CA 1.013 64.110 63.100 -0.005 0.000 0.869 426 P CB 0.323 32.021 31.700 -0.003 0.000 0.782 427 S N 0.000 115.690 115.700 -0.017 0.000 2.498 427 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 427 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 427 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517