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 1tq5_1_A DATA FIRST_RESID 2 DATA SEQUENCE IYLRKANERG HANHGWLDSW HTFSFANYYD PNFXGFSALR VINDDVIEAG DATA SEQUENCE QGFGTHPHKD XEILTYVLEG TVEHQDSXGN KEQVPAGEFQ IXSAGTGIRH DATA SEQUENCE SEYNPSSTER LHLYQIWIXP EENGITPRYE QRRFDAVQGK QLVLSPDARD DATA SEQUENCE GSLKVHQDXE LYRWALLKDE QSVHQIAAER RVWIQVVKGN VTINGVKAST DATA SEQUENCE SDGLAIWDEQ AISIHADSDS EVLLFDLPPV XXXXXHHH 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.486 176.117 -1.051 0.000 1.063 2 I CA 0.000 60.799 61.300 -0.835 0.000 1.566 2 I CB 0.000 37.713 38.000 -0.478 0.000 1.214 3 Y N 6.746 126.906 120.300 -0.233 0.000 2.442 3 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 3 Y C -0.314 175.528 175.900 -0.096 0.000 0.976 3 Y CA -0.987 57.040 58.100 -0.121 0.000 1.040 3 Y CB 2.101 40.486 38.460 -0.126 0.000 1.228 3 Y HN 0.484 nan 8.280 nan 0.000 0.451 4 L N 4.191 125.488 121.223 0.123 0.000 2.264 4 L HA 0.591 4.931 4.340 -0.000 0.000 0.289 4 L C -0.289 176.631 176.870 0.084 0.000 1.044 4 L CA -0.609 54.243 54.840 0.020 0.000 0.807 4 L CB 0.623 42.676 42.059 -0.009 0.000 1.192 4 L HN 0.599 nan 8.230 nan 0.000 0.425 5 R N 4.687 125.147 120.500 -0.067 0.000 2.369 5 R HA 0.318 4.657 4.340 -0.000 0.000 0.310 5 R C -0.596 175.610 176.300 -0.156 0.000 1.141 5 R CA -0.231 55.735 56.100 -0.224 0.000 1.116 5 R CB -0.122 29.948 30.300 -0.383 0.000 1.135 5 R HN 0.557 nan 8.270 nan 0.000 0.529 6 K N 2.533 122.876 120.400 -0.094 0.000 2.448 6 K HA 0.058 4.378 4.320 -0.000 0.000 0.278 6 K C 0.992 177.536 176.600 -0.093 0.000 1.009 6 K CA 0.529 56.771 56.287 -0.075 0.000 0.995 6 K CB 0.915 33.393 32.500 -0.037 0.000 0.917 6 K HN 0.698 nan 8.250 nan 0.000 0.481 7 A N 3.566 126.315 122.820 -0.117 0.000 1.908 7 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 7 A C 1.681 179.133 177.584 -0.220 0.000 1.181 7 A CA 1.938 53.866 52.037 -0.181 0.000 0.627 7 A CB -0.505 18.350 19.000 -0.241 0.000 0.818 7 A HN 0.942 nan 8.150 nan 0.000 0.445 8 N N -0.107 118.493 118.700 -0.167 0.000 2.512 8 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 8 N C 0.818 176.371 175.510 0.072 0.000 1.073 8 N CA 1.156 54.150 53.050 -0.094 0.000 0.911 8 N CB -0.331 38.109 38.487 -0.077 0.000 0.964 8 N HN 0.668 nan 8.380 nan 0.000 0.447 9 E N -0.084 120.146 120.200 0.050 0.000 2.463 9 E HA 0.150 4.500 4.350 -0.000 0.000 0.193 9 E C -0.028 176.641 176.600 0.115 0.000 1.041 9 E CA -0.368 56.087 56.400 0.091 0.000 0.879 9 E CB 0.495 30.234 29.700 0.065 0.000 0.997 9 E HN 0.314 nan 8.360 nan 0.000 0.478 10 R N 0.640 121.223 120.500 0.137 0.000 2.679 10 R HA 0.197 4.537 4.340 -0.000 0.000 0.269 10 R C 0.695 176.995 176.300 -0.001 0.000 1.076 10 R CA -0.067 56.103 56.100 0.116 0.000 1.160 10 R CB 0.457 30.877 30.300 0.200 0.000 1.054 10 R HN 0.016 nan 8.270 nan 0.000 0.507 11 G N 0.298 108.832 108.800 -0.444 0.000 2.544 11 G HA2 0.087 4.047 3.960 -0.000 0.000 0.242 11 G HA3 0.087 4.047 3.960 -0.000 0.000 0.242 11 G C -0.928 173.630 174.900 -0.570 0.000 1.247 11 G CA 0.117 44.537 45.100 -1.133 0.000 0.840 11 G HN 0.656 nan 8.290 nan 0.000 0.578 12 H N -0.369 118.300 119.070 -0.668 0.000 2.947 12 H HA 0.626 5.182 4.556 -0.000 0.000 0.354 12 H C -0.768 174.187 175.328 -0.622 0.000 1.085 12 H CA -0.004 55.488 56.048 -0.926 0.000 1.253 12 H CB 1.676 30.608 29.762 -1.385 0.000 1.757 12 H HN 0.747 nan 8.280 nan 0.000 0.523 13 A N 4.540 126.657 122.820 -1.172 0.000 2.381 13 A HA 0.471 4.791 4.320 -0.000 0.000 0.299 13 A C -1.297 175.558 177.584 -1.216 0.000 1.049 13 A CA -0.821 50.657 52.037 -0.933 0.000 0.715 13 A CB 1.112 19.828 19.000 -0.472 0.000 1.222 13 A HN 0.678 nan 8.150 nan 0.000 0.428 14 N N 1.221 119.294 118.700 -1.045 0.000 2.483 14 N HA 0.305 5.045 4.740 -0.000 0.000 0.267 14 N C -0.574 174.569 175.510 -0.611 0.000 0.998 14 N CA -0.379 52.205 53.050 -0.776 0.000 0.918 14 N CB 0.709 38.912 38.487 -0.474 0.000 1.215 14 N HN 0.634 nan 8.380 nan 0.000 0.500 15 H N 2.366 121.240 119.070 -0.327 0.000 2.505 15 H HA 0.283 4.839 4.556 -0.000 0.000 0.286 15 H C 1.382 176.643 175.328 -0.112 0.000 1.072 15 H CA 0.445 56.377 56.048 -0.192 0.000 1.141 15 H CB 0.520 30.169 29.762 -0.189 0.000 1.550 15 H HN 0.813 nan 8.280 nan 0.000 0.547 16 G N 1.711 110.457 108.800 -0.089 0.000 4.655 16 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.220 16 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.220 16 G C 1.478 176.380 174.900 0.004 0.000 1.403 16 G CA 0.359 45.460 45.100 0.002 0.000 0.931 16 G HN 0.521 nan 8.290 nan 0.000 0.654 17 W N 0.958 122.254 121.300 -0.005 0.000 2.467 17 W HA 0.554 5.214 4.660 0.000 0.000 0.275 17 W C 0.654 177.144 176.519 -0.049 0.000 1.239 17 W CA 1.287 58.613 57.345 -0.031 0.000 1.266 17 W CB -0.544 28.886 29.460 -0.049 0.000 1.112 17 W HN 0.680 nan 8.180 nan 0.000 0.576 18 L N 2.071 122.679 121.223 -1.026 0.000 2.410 18 L HA 0.469 4.808 4.340 -0.000 0.000 0.270 18 L C -1.935 174.554 176.870 -0.635 0.000 0.983 18 L CA -0.558 53.701 54.840 -0.968 0.000 0.822 18 L CB 2.169 43.190 42.059 -1.730 0.000 1.285 18 L HN -0.124 nan 8.230 nan 0.000 0.409 19 D N 2.419 122.575 120.400 -0.407 0.000 2.505 19 D HA 0.556 5.196 4.640 -0.000 0.000 0.250 19 D C -1.521 174.601 176.300 -0.298 0.000 1.164 19 D CA 0.058 53.848 54.000 -0.351 0.000 0.870 19 D CB 1.571 42.283 40.800 -0.147 0.000 1.160 19 D HN 0.490 nan 8.370 nan 0.000 0.549 20 S N 3.593 118.998 115.700 -0.491 0.000 2.502 20 S HA 0.621 5.091 4.470 -0.000 0.000 0.304 20 S C -1.550 172.620 174.600 -0.717 0.000 1.097 20 S CA -0.741 57.181 58.200 -0.464 0.000 1.045 20 S CB 0.489 63.425 63.200 -0.440 0.000 1.019 20 S HN 0.424 nan 8.310 nan 0.000 0.481 21 W N 4.328 125.378 121.300 -0.417 0.000 2.376 21 W HA 0.448 5.108 4.660 -0.000 0.000 0.312 21 W C 0.056 176.284 176.519 -0.487 0.000 1.060 21 W CA -0.585 56.536 57.345 -0.373 0.000 1.221 21 W CB 0.782 30.118 29.460 -0.207 0.000 1.281 21 W HN 0.572 nan 8.180 nan 0.000 0.456 22 H N 2.407 121.417 119.070 -0.101 0.000 2.519 22 H HA 0.201 4.757 4.556 -0.000 0.000 0.316 22 H C 0.772 176.057 175.328 -0.072 0.000 1.065 22 H CA -0.151 55.820 56.048 -0.127 0.000 1.264 22 H CB 1.289 30.973 29.762 -0.131 0.000 1.413 22 H HN 0.357 nan 8.280 nan 0.000 0.465 23 T N 3.253 117.786 114.554 -0.034 0.000 2.896 23 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 23 T C 0.229 174.650 174.700 -0.464 0.000 1.050 23 T CA 1.138 63.036 62.100 -0.337 0.000 1.140 23 T CB 0.084 68.574 68.868 -0.630 0.000 0.877 23 T HN 0.231 nan 8.240 nan 0.000 0.457 24 F N 0.391 120.450 119.950 0.183 0.000 2.611 24 F HA 0.494 5.021 4.527 -0.000 0.000 0.324 24 F C 0.519 176.460 175.800 0.236 0.000 1.061 24 F CA -1.628 56.481 58.000 0.183 0.000 0.954 24 F CB 0.838 39.869 39.000 0.051 0.000 1.301 24 F HN -0.313 nan 8.300 nan 0.000 0.482 25 S N 1.626 117.456 115.700 0.217 0.000 2.626 25 S HA 0.117 4.587 4.470 -0.000 0.000 0.303 25 S C -0.903 173.802 174.600 0.175 0.000 1.256 25 S CA 0.350 58.528 58.200 -0.036 0.000 1.069 25 S CB -0.556 62.475 63.200 -0.282 0.000 0.807 25 S HN 0.427 nan 8.310 nan 0.000 0.500 26 F N 2.134 122.074 119.950 -0.017 0.000 2.574 26 F HA 0.588 5.115 4.527 -0.000 0.000 0.313 26 F C 0.384 176.085 175.800 -0.166 0.000 1.130 26 F CA 0.190 58.073 58.000 -0.196 0.000 0.936 26 F CB 0.787 39.487 39.000 -0.500 0.000 1.219 26 F HN 0.814 nan 8.300 nan 0.000 0.445 27 A N 4.103 126.508 122.820 -0.692 0.000 5.195 27 A HA -0.384 3.936 4.320 -0.000 0.000 0.339 27 A C 1.231 178.745 177.584 -0.118 0.000 1.740 27 A CA 1.934 53.725 52.037 -0.411 0.000 0.704 27 A CB -1.574 17.218 19.000 -0.347 0.000 1.441 27 A HN 0.816 nan 8.150 nan 0.000 0.397 28 N N -0.989 117.704 118.700 -0.012 0.000 2.398 28 N HA 0.148 4.888 4.740 -0.000 0.000 0.188 28 N C 0.054 175.650 175.510 0.143 0.000 1.122 28 N CA 0.920 54.005 53.050 0.058 0.000 0.866 28 N CB 0.203 38.732 38.487 0.071 0.000 0.970 28 N HN 0.611 nan 8.380 nan 0.000 0.462 29 Y N 0.926 121.241 120.300 0.024 0.000 2.313 29 Y HA 0.317 4.867 4.550 0.000 0.000 0.332 29 Y C -1.171 174.813 175.900 0.139 0.000 1.071 29 Y CA -1.207 56.941 58.100 0.079 0.000 1.169 29 Y CB 0.271 38.767 38.460 0.060 0.000 1.192 29 Y HN -0.023 nan 8.280 nan 0.000 0.487 30 Y N 5.519 125.463 120.300 -0.593 0.000 2.373 30 Y HA 0.372 4.922 4.550 -0.000 0.000 0.336 30 Y C -1.610 173.934 175.900 -0.594 0.000 0.979 30 Y CA -0.990 56.805 58.100 -0.508 0.000 1.080 30 Y CB 1.417 39.751 38.460 -0.211 0.000 1.190 30 Y HN 0.776 nan 8.280 nan 0.000 0.446 31 D N 8.211 128.127 120.400 -0.806 0.000 2.481 31 D HA 0.367 5.007 4.640 -0.000 0.000 0.246 31 D C -1.815 174.219 176.300 -0.443 0.000 1.109 31 D CA -2.327 51.447 54.000 -0.377 0.000 0.845 31 D CB 2.023 42.758 40.800 -0.108 0.000 1.160 31 D HN 0.281 nan 8.370 nan 0.000 0.534 32 P HA -0.159 nan 4.420 nan 0.000 0.218 32 P C 0.238 177.426 177.300 -0.187 0.000 1.148 32 P CA 1.261 64.327 63.100 -0.057 0.000 0.822 32 P CB 0.418 32.195 31.700 0.128 0.000 0.784 33 N N -1.623 116.984 118.700 -0.155 0.000 2.333 33 N HA 0.062 4.802 4.740 -0.000 0.000 0.183 33 N C 0.641 175.896 175.510 -0.426 0.000 1.030 33 N CA 0.227 53.051 53.050 -0.377 0.000 0.867 33 N CB -0.226 38.062 38.487 -0.332 0.000 1.027 33 N HN 0.034 nan 8.380 nan 0.000 0.435 37 F N 3.768 123.325 119.950 -0.655 0.000 2.303 37 F HA 0.598 5.125 4.527 -0.000 0.000 0.368 37 F C 1.055 176.760 175.800 -0.159 0.000 1.105 37 F CA 0.801 58.692 58.000 -0.180 0.000 1.153 37 F CB 0.894 39.935 39.000 0.069 0.000 1.362 37 F HN 1.086 nan 8.300 nan 0.000 0.511 38 S N 3.688 119.129 115.700 -0.432 0.000 3.949 38 S HA -0.347 4.123 4.470 -0.000 0.000 0.626 38 S C 1.466 175.950 174.600 -0.193 0.000 2.168 38 S CA 1.129 59.119 58.200 -0.350 0.000 4.124 38 S CB -1.504 61.464 63.200 -0.387 0.000 0.220 38 S HN 1.357 nan 8.310 nan 0.000 0.750 39 A N 0.676 123.424 122.820 -0.120 0.000 2.168 39 A HA 0.329 4.649 4.320 -0.000 0.000 0.215 39 A C 0.858 178.400 177.584 -0.068 0.000 1.152 39 A CA 1.240 53.239 52.037 -0.063 0.000 0.716 39 A CB -0.350 18.643 19.000 -0.012 0.000 0.794 39 A HN 0.992 nan 8.150 nan 0.000 0.465 40 L N 0.759 121.907 121.223 -0.124 0.000 2.342 40 L HA 0.307 4.647 4.340 -0.000 0.000 0.285 40 L C 0.963 177.603 176.870 -0.383 0.000 1.095 40 L CA -0.028 54.678 54.840 -0.223 0.000 0.843 40 L CB 0.290 42.158 42.059 -0.318 0.000 1.201 40 L HN 0.105 nan 8.230 nan 0.000 0.445 41 R N 3.341 123.714 120.500 -0.212 0.000 2.195 41 R HA 0.374 4.713 4.340 -0.000 0.000 0.197 41 R C -0.500 175.727 176.300 -0.122 0.000 0.990 41 R CA 0.368 56.339 56.100 -0.215 0.000 1.048 41 R CB 0.262 30.577 30.300 0.025 0.000 0.997 41 R HN 0.427 nan 8.270 nan 0.000 0.502 42 V N 1.568 121.506 119.914 0.040 0.000 2.760 42 V HA 0.424 4.544 4.120 -0.000 0.000 0.309 42 V C -1.150 175.006 176.094 0.102 0.000 1.077 42 V CA -0.854 61.487 62.300 0.069 0.000 0.910 42 V CB 2.604 34.197 31.823 -0.383 0.000 1.008 42 V HN -0.103 nan 8.190 nan 0.000 0.424 43 I N 4.038 124.671 120.570 0.106 0.000 2.560 43 I HA 0.446 4.616 4.170 -0.000 0.000 0.278 43 I C -0.606 175.553 176.117 0.071 0.000 1.089 43 I CA -0.254 61.105 61.300 0.098 0.000 1.086 43 I CB 1.650 39.662 38.000 0.020 0.000 1.202 43 I HN 0.477 nan 8.210 nan 0.000 0.471 44 N N 3.987 122.719 118.700 0.053 0.000 2.408 44 N HA 0.263 5.003 4.740 -0.000 0.000 0.280 44 N C -0.847 174.693 175.510 0.049 0.000 1.002 44 N CA -0.533 52.494 53.050 -0.039 0.000 0.907 44 N CB 2.153 40.500 38.487 -0.234 0.000 1.161 44 N HN 0.371 nan 8.380 nan 0.000 0.488 45 D N 1.567 121.955 120.400 -0.021 0.000 2.456 45 D HA 0.149 4.789 4.640 -0.000 0.000 0.219 45 D C -1.065 175.218 176.300 -0.028 0.000 1.126 45 D CA -0.156 53.751 54.000 -0.155 0.000 0.890 45 D CB 0.334 41.069 40.800 -0.108 0.000 1.025 45 D HN 0.298 nan 8.370 nan 0.000 0.511 46 D N 2.037 122.440 120.400 0.004 0.000 2.185 46 D HA 0.316 4.956 4.640 -0.000 0.000 0.247 46 D C -0.214 176.122 176.300 0.060 0.000 1.027 46 D CA -0.580 53.445 54.000 0.041 0.000 0.861 46 D CB 2.425 43.306 40.800 0.135 0.000 1.202 46 D HN 0.032 nan 8.370 nan 0.000 0.453 47 V N 3.105 122.995 119.914 -0.041 0.000 2.443 47 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 47 V C 0.002 176.055 176.094 -0.068 0.000 1.021 47 V CA -0.638 61.612 62.300 -0.083 0.000 0.848 47 V CB 1.433 33.141 31.823 -0.191 0.000 0.998 47 V HN 0.394 nan 8.190 nan 0.000 0.424 48 I N 3.513 124.084 120.570 0.002 0.000 2.404 48 I HA 0.423 4.593 4.170 -0.000 0.000 0.293 48 I C 0.434 176.590 176.117 0.065 0.000 0.992 48 I CA -0.543 60.776 61.300 0.031 0.000 1.149 48 I CB 1.927 39.992 38.000 0.109 0.000 1.315 48 I HN 0.629 nan 8.210 nan 0.000 0.446 49 E N 4.360 124.614 120.200 0.089 0.000 2.415 49 E HA 0.256 4.606 4.350 -0.000 0.000 0.262 49 E C -0.108 176.556 176.600 0.106 0.000 1.038 49 E CA -0.552 55.904 56.400 0.092 0.000 0.921 49 E CB 1.037 30.809 29.700 0.121 0.000 0.950 49 E HN 0.709 nan 8.360 nan 0.000 0.438 50 A N 2.628 125.496 122.820 0.080 0.000 2.567 50 A HA 0.303 4.623 4.320 -0.000 0.000 0.240 50 A C 1.233 178.872 177.584 0.091 0.000 1.053 50 A CA 0.778 52.865 52.037 0.083 0.000 0.755 50 A CB -0.534 18.502 19.000 0.060 0.000 0.978 50 A HN 1.034 nan 8.150 nan 0.000 0.507 51 G N 0.742 109.613 108.800 0.118 0.000 2.184 51 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.264 51 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.264 51 G C 0.368 175.314 174.900 0.076 0.000 0.975 51 G CA 0.761 45.920 45.100 0.098 0.000 0.642 51 G HN 0.876 nan 8.290 nan 0.000 0.536 52 Q N -0.102 119.770 119.800 0.121 0.000 2.194 52 Q HA 0.728 5.068 4.340 -0.000 0.000 0.245 52 Q C 0.537 176.641 176.000 0.172 0.000 0.993 52 Q CA 0.411 56.271 55.803 0.095 0.000 0.930 52 Q CB 1.755 30.607 28.738 0.191 0.000 1.238 52 Q HN 1.186 nan 8.270 nan 0.000 0.486 53 G N -0.407 108.434 108.800 0.067 0.000 2.315 53 G HA2 0.310 4.270 3.960 -0.000 0.000 0.294 53 G HA3 0.310 4.270 3.960 -0.000 0.000 0.294 53 G C -1.835 173.013 174.900 -0.087 0.000 1.300 53 G CA -0.922 44.253 45.100 0.124 0.000 0.843 53 G HN 0.271 nan 8.290 nan 0.000 0.527 54 F N 1.832 121.965 119.950 0.304 0.000 2.424 54 F HA 0.538 5.066 4.527 0.000 0.000 0.356 54 F C 1.420 177.280 175.800 0.100 0.000 1.110 54 F CA 0.469 58.643 58.000 0.291 0.000 1.161 54 F CB 1.306 40.614 39.000 0.514 0.000 1.115 54 F HN 0.663 nan 8.300 nan 0.000 0.507 55 G N 1.837 110.732 108.800 0.158 0.000 2.712 55 G HA2 0.216 4.175 3.960 -0.000 0.000 0.258 55 G HA3 0.216 4.175 3.960 -0.000 0.000 0.258 55 G C -0.255 174.584 174.900 -0.102 0.000 1.241 55 G CA -0.722 44.385 45.100 0.011 0.000 0.923 55 G HN 0.526 nan 8.290 nan 0.000 0.548 56 T N 0.809 115.269 114.554 -0.156 0.000 2.888 56 T HA 0.432 4.782 4.350 -0.000 0.000 0.301 56 T C -0.208 174.376 174.700 -0.192 0.000 1.001 56 T CA 0.623 62.563 62.100 -0.268 0.000 1.147 56 T CB 0.243 69.034 68.868 -0.129 0.000 0.931 56 T HN 0.824 nan 8.240 nan 0.000 0.541 57 H N 0.308 119.414 119.070 0.060 0.000 3.046 57 H HA 0.608 5.164 4.556 -0.000 0.000 0.361 57 H C -3.237 172.091 175.328 -0.000 0.000 1.235 57 H CA -2.590 53.475 56.048 0.028 0.000 1.146 57 H CB 0.616 30.397 29.762 0.032 0.000 1.859 57 H HN 0.274 nan 8.280 nan 0.000 0.548 58 P HA 0.282 nan 4.420 nan 0.000 0.279 58 P C -0.846 176.343 177.300 -0.185 0.000 1.252 58 P CA -0.086 63.016 63.100 0.003 0.000 0.811 58 P CB 1.614 33.320 31.700 0.010 0.000 1.035 59 H N 0.207 119.307 119.070 0.049 0.000 2.930 59 H HA 0.474 5.030 4.556 -0.000 0.000 0.371 59 H C -0.631 174.664 175.328 -0.056 0.000 1.169 59 H CA -0.427 55.594 56.048 -0.044 0.000 1.157 59 H CB 2.678 32.343 29.762 -0.162 0.000 1.789 59 H HN 0.439 nan 8.280 nan 0.000 0.547 60 K N 1.936 122.389 120.400 0.088 0.000 2.498 60 K HA 0.232 4.552 4.320 -0.000 0.000 0.254 60 K C -0.968 175.631 176.600 -0.000 0.000 0.933 60 K CA -0.535 55.770 56.287 0.030 0.000 0.806 60 K CB 1.825 34.343 32.500 0.030 0.000 1.301 60 K HN 0.696 nan 8.250 nan 0.000 0.432 64 I N 3.223 123.696 120.570 -0.161 0.000 2.328 64 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 64 I C 0.096 176.254 176.117 0.069 0.000 1.012 64 I CA -0.763 60.448 61.300 -0.148 0.000 1.195 64 I CB 0.767 38.549 38.000 -0.363 0.000 1.350 64 I HN 0.417 nan 8.210 nan 0.000 0.464 65 L N 7.074 128.411 121.223 0.191 0.000 2.317 65 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 65 L C -0.172 176.907 176.870 0.348 0.000 1.024 65 L CA 0.363 55.355 54.840 0.253 0.000 0.810 65 L CB 1.847 44.059 42.059 0.255 0.000 1.240 65 L HN 0.550 nan 8.230 nan 0.000 0.427 66 T N 4.367 119.140 114.554 0.365 0.000 2.807 66 T HA 0.396 4.746 4.350 -0.000 0.000 0.279 66 T C -1.651 173.305 174.700 0.426 0.000 0.993 66 T CA -0.097 62.231 62.100 0.380 0.000 0.970 66 T CB 0.918 69.980 68.868 0.323 0.000 0.950 66 T HN 0.400 nan 8.240 nan 0.000 0.441 67 Y N 3.385 123.802 120.300 0.195 0.000 2.332 67 Y HA 0.543 5.093 4.550 0.000 0.000 0.326 67 Y C -0.993 174.878 175.900 -0.048 0.000 0.978 67 Y CA -1.676 56.377 58.100 -0.079 0.000 1.205 67 Y CB 0.679 39.118 38.460 -0.035 0.000 1.131 67 Y HN 0.403 nan 8.280 nan 0.000 0.462 68 V N 8.455 128.214 119.914 -0.258 0.000 2.432 68 V HA 0.120 4.240 4.120 -0.000 0.000 0.271 68 V C 0.934 176.682 176.094 -0.577 0.000 1.046 68 V CA 0.072 62.195 62.300 -0.295 0.000 0.945 68 V CB 1.000 32.755 31.823 -0.115 0.000 0.992 68 V HN 0.915 nan 8.190 nan 0.000 0.471 69 L N 2.824 123.734 121.223 -0.521 0.000 2.316 69 L HA 0.392 4.732 4.340 -0.000 0.000 0.207 69 L C 0.943 177.657 176.870 -0.260 0.000 1.070 69 L CA 0.685 55.214 54.840 -0.519 0.000 0.820 69 L CB 0.298 41.954 42.059 -0.672 0.000 0.992 69 L HN 0.696 nan 8.230 nan 0.000 0.466 70 E N -0.621 119.490 120.200 -0.148 0.000 2.335 70 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 70 E C -0.413 176.185 176.600 -0.004 0.000 0.918 70 E CA 0.165 56.541 56.400 -0.039 0.000 0.765 70 E CB 1.960 31.681 29.700 0.034 0.000 1.218 70 E HN 0.116 nan 8.360 nan 0.000 0.425 71 G N 1.947 110.746 108.800 -0.001 0.000 2.527 71 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.227 71 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.227 71 G C -0.674 174.231 174.900 0.008 0.000 1.291 71 G CA -0.186 44.922 45.100 0.014 0.000 0.904 71 G HN 0.672 nan 8.290 nan 0.000 0.577 72 T N -0.880 113.684 114.554 0.017 0.000 2.916 72 T HA 0.648 4.998 4.350 -0.000 0.000 0.305 72 T C -0.981 173.722 174.700 0.004 0.000 1.119 72 T CA 0.230 62.336 62.100 0.010 0.000 1.008 72 T CB 2.243 71.116 68.868 0.008 0.000 1.129 72 T HN 1.702 nan 8.240 nan 0.000 0.480 73 V N 1.722 121.635 119.914 -0.001 0.000 2.656 73 V HA 0.745 4.865 4.120 -0.000 0.000 0.307 73 V C -1.203 174.839 176.094 -0.088 0.000 1.051 73 V CA -0.769 61.518 62.300 -0.022 0.000 0.893 73 V CB 1.917 33.783 31.823 0.071 0.000 0.999 73 V HN 0.942 nan 8.190 nan 0.000 0.426 74 E N 4.929 124.951 120.200 -0.298 0.000 2.133 74 E HA 0.380 4.730 4.350 -0.000 0.000 0.274 74 E C -0.965 175.527 176.600 -0.181 0.000 0.930 74 E CA -0.440 55.744 56.400 -0.361 0.000 0.770 74 E CB 0.759 29.914 29.700 -0.909 0.000 1.104 74 E HN 0.837 nan 8.360 nan 0.000 0.403 75 H N 4.400 123.413 119.070 -0.095 0.000 2.463 75 H HA 0.445 5.001 4.556 -0.000 0.000 0.332 75 H C -1.095 174.194 175.328 -0.065 0.000 1.127 75 H CA -0.408 55.611 56.048 -0.047 0.000 1.238 75 H CB 1.225 30.963 29.762 -0.040 0.000 1.478 75 H HN 0.640 nan 8.280 nan 0.000 0.499 76 Q N 3.304 122.688 119.800 -0.692 0.000 2.289 76 Q HA 0.239 4.579 4.340 -0.000 0.000 0.270 76 Q C -1.486 174.174 176.000 -0.566 0.000 1.038 76 Q CA -1.003 54.536 55.803 -0.440 0.000 0.812 76 Q CB 2.578 31.234 28.738 -0.137 0.000 1.300 76 Q HN 0.770 nan 8.270 nan 0.000 0.427 77 D N -0.210 120.000 120.400 -0.316 0.000 2.552 77 D HA 0.373 5.013 4.640 -0.000 0.000 0.239 77 D C -0.354 175.926 176.300 -0.034 0.000 1.139 77 D CA -0.652 53.271 54.000 -0.127 0.000 0.914 77 D CB 1.463 42.265 40.800 0.002 0.000 1.461 77 D HN 0.305 nan 8.370 nan 0.000 0.462 81 N N 2.384 121.112 118.700 0.047 0.000 2.423 81 N HA 0.232 4.972 4.740 -0.000 0.000 0.275 81 N C -0.573 174.963 175.510 0.042 0.000 1.283 81 N CA 0.504 53.584 53.050 0.050 0.000 0.932 81 N CB 0.491 38.983 38.487 0.008 0.000 1.185 81 N HN -0.007 nan 8.380 nan 0.000 0.483 82 K N 2.520 122.962 120.400 0.071 0.000 2.397 82 K HA 0.424 4.744 4.320 -0.000 0.000 0.253 82 K C -0.717 175.951 176.600 0.113 0.000 0.932 82 K CA -0.545 55.789 56.287 0.079 0.000 0.795 82 K CB 2.287 34.824 32.500 0.061 0.000 1.159 82 K HN 0.534 nan 8.250 nan 0.000 0.424 83 E N 1.582 121.861 120.200 0.131 0.000 2.378 83 E HA 0.153 4.503 4.350 -0.000 0.000 0.283 83 E C -1.677 174.988 176.600 0.109 0.000 0.979 83 E CA -0.374 56.112 56.400 0.143 0.000 0.795 83 E CB 1.507 31.348 29.700 0.236 0.000 1.221 83 E HN 0.320 nan 8.360 nan 0.000 0.428 84 Q N 2.047 121.896 119.800 0.081 0.000 2.333 84 Q HA 0.512 4.852 4.340 -0.000 0.000 0.265 84 Q C -1.037 175.001 176.000 0.063 0.000 0.989 84 Q CA -1.014 54.817 55.803 0.047 0.000 0.842 84 Q CB 2.249 31.003 28.738 0.026 0.000 1.262 84 Q HN 0.338 nan 8.270 nan 0.000 0.451 85 V N 5.534 125.487 119.914 0.066 0.000 2.313 85 V HA 0.327 4.447 4.120 -0.000 0.000 0.278 85 V C -1.932 174.187 176.094 0.041 0.000 1.017 85 V CA -1.582 60.762 62.300 0.072 0.000 0.823 85 V CB 0.996 32.885 31.823 0.110 0.000 1.010 85 V HN 0.641 nan 8.190 nan 0.000 0.443 86 P HA 0.330 nan 4.420 nan 0.000 0.277 86 P C -0.281 177.013 177.300 -0.009 0.000 1.271 86 P CA -0.361 62.748 63.100 0.013 0.000 0.795 86 P CB 1.121 32.833 31.700 0.020 0.000 1.101 87 A N -0.110 122.692 122.820 -0.031 0.000 2.540 87 A HA 0.397 4.717 4.320 -0.000 0.000 0.239 87 A C 1.439 178.988 177.584 -0.059 0.000 1.061 87 A CA 0.983 52.970 52.037 -0.083 0.000 0.758 87 A CB -1.638 17.317 19.000 -0.075 0.000 0.991 87 A HN 0.895 nan 8.150 nan 0.000 0.502 88 G N 1.332 110.064 108.800 -0.113 0.000 2.234 88 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.235 88 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.235 88 G C 0.096 175.065 174.900 0.115 0.000 0.997 88 G CA 0.485 45.606 45.100 0.035 0.000 0.623 88 G HN 0.856 nan 8.290 nan 0.000 0.514 89 E N -0.793 119.432 120.200 0.041 0.000 2.239 89 E HA 0.742 5.092 4.350 -0.000 0.000 0.261 89 E C -0.688 175.921 176.600 0.015 0.000 1.016 89 E CA -0.756 55.709 56.400 0.109 0.000 0.882 89 E CB 1.061 30.829 29.700 0.114 0.000 1.190 89 E HN 0.151 nan 8.360 nan 0.000 0.415 90 F N 0.098 120.212 119.950 0.273 0.000 2.618 90 F HA 0.347 4.874 4.527 0.000 0.000 0.332 90 F C -0.204 175.672 175.800 0.127 0.000 1.061 90 F CA -0.620 57.525 58.000 0.241 0.000 0.974 90 F CB 1.860 40.993 39.000 0.223 0.000 1.310 90 F HN 0.312 nan 8.300 nan 0.000 0.491 91 Q N 1.522 121.518 119.800 0.328 0.000 2.426 91 Q HA 0.716 5.056 4.340 -0.000 0.000 0.278 91 Q C -2.072 173.992 176.000 0.106 0.000 1.007 91 Q CA -0.769 55.103 55.803 0.117 0.000 0.850 91 Q CB 3.127 31.971 28.738 0.176 0.000 1.427 91 Q HN 0.842 nan 8.270 nan 0.000 0.391 95 A N 2.319 125.095 122.820 -0.074 0.000 1.972 95 A HA 0.410 4.730 4.320 -0.000 0.000 0.219 95 A C 1.834 179.402 177.584 -0.026 0.000 1.169 95 A CA 1.944 53.946 52.037 -0.058 0.000 0.635 95 A CB -1.313 17.638 19.000 -0.081 0.000 0.810 95 A HN 2.137 nan 8.150 nan 0.000 0.446 96 G N -0.889 107.888 108.800 -0.038 0.000 2.634 96 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.309 96 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.309 96 G C 1.267 176.149 174.900 -0.030 0.000 1.265 96 G CA 2.280 47.352 45.100 -0.046 0.000 0.998 96 G HN 1.350 nan 8.290 nan 0.000 0.551 97 T N -1.055 113.484 114.554 -0.024 0.000 2.962 97 T HA 0.427 4.777 4.350 -0.000 0.000 0.270 97 T C 1.416 176.116 174.700 -0.001 0.000 1.088 97 T CA 1.594 63.686 62.100 -0.014 0.000 1.127 97 T CB -0.092 68.768 68.868 -0.013 0.000 0.883 97 T HN 2.532 nan 8.240 nan 0.000 0.493 98 G N 0.144 108.947 108.800 0.004 0.000 2.368 98 G HA2 0.452 4.412 3.960 -0.000 0.000 0.301 98 G HA3 0.452 4.412 3.960 -0.000 0.000 0.301 98 G C -2.052 172.862 174.900 0.024 0.000 1.640 98 G CA -0.688 44.422 45.100 0.016 0.000 0.941 98 G HN 0.286 nan 8.290 nan 0.000 0.695 99 I N -0.249 120.344 120.570 0.038 0.000 2.836 99 I HA 0.522 4.691 4.170 -0.000 0.000 0.298 99 I C -1.248 174.910 176.117 0.068 0.000 1.600 99 I CA -0.747 60.579 61.300 0.044 0.000 0.972 99 I CB 2.419 40.441 38.000 0.037 0.000 1.385 99 I HN 0.795 nan 8.210 nan 0.000 0.520 100 R N 3.304 123.845 120.500 0.070 0.000 2.670 100 R HA 0.715 5.055 4.340 -0.000 0.000 0.289 100 R C -1.202 175.177 176.300 0.132 0.000 0.965 100 R CA -0.662 55.493 56.100 0.090 0.000 0.899 100 R CB 2.376 32.695 30.300 0.030 0.000 1.173 100 R HN 0.809 nan 8.270 nan 0.000 0.456 101 H N -1.693 117.319 119.070 -0.096 0.000 2.990 101 H HA 0.657 5.213 4.556 0.000 0.000 0.336 101 H C -1.529 173.610 175.328 -0.316 0.000 1.306 101 H CA -1.043 54.903 56.048 -0.170 0.000 1.118 101 H CB 1.906 31.638 29.762 -0.050 0.000 1.856 101 H HN 0.601 nan 8.280 nan 0.000 0.538 102 S N 0.652 116.086 115.700 -0.443 0.000 2.588 102 S HA 0.622 5.092 4.470 -0.000 0.000 0.275 102 S C -1.140 173.363 174.600 -0.162 0.000 1.130 102 S CA -0.998 56.991 58.200 -0.352 0.000 0.855 102 S CB 2.594 65.704 63.200 -0.150 0.000 1.116 102 S HN 0.764 nan 8.310 nan 0.000 0.472 103 E N 0.548 120.808 120.200 0.099 0.000 2.278 103 E HA 0.617 4.967 4.350 -0.000 0.000 0.272 103 E C -1.620 175.181 176.600 0.335 0.000 0.890 103 E CA -0.563 55.960 56.400 0.205 0.000 0.770 103 E CB 1.780 31.661 29.700 0.301 0.000 1.212 103 E HN 0.696 nan 8.360 nan 0.000 0.415 104 Y N 0.815 121.207 120.300 0.154 0.000 2.644 104 Y HA 0.656 5.206 4.550 0.000 0.000 0.338 104 Y C -0.917 175.052 175.900 0.116 0.000 1.119 104 Y CA -1.506 56.668 58.100 0.123 0.000 1.060 104 Y CB 1.107 39.598 38.460 0.051 0.000 1.294 104 Y HN 0.298 nan 8.280 nan 0.000 0.472 105 N N 3.526 122.392 118.700 0.277 0.000 2.437 105 N HA 0.310 5.050 4.740 -0.000 0.000 0.243 105 N C -1.975 173.708 175.510 0.289 0.000 1.041 105 N CA -2.817 50.333 53.050 0.167 0.000 0.940 105 N CB 1.188 39.772 38.487 0.161 0.000 1.133 105 N HN 0.571 nan 8.380 nan 0.000 0.506 106 P HA -0.063 nan 4.420 nan 0.000 0.225 106 P C 0.351 177.755 177.300 0.174 0.000 1.156 106 P CA 0.323 63.591 63.100 0.281 0.000 0.787 106 P CB 0.285 32.050 31.700 0.107 0.000 0.802 107 S N 0.711 116.479 115.700 0.113 0.000 2.549 107 S HA 0.115 4.585 4.470 -0.000 0.000 0.286 107 S C 1.387 176.036 174.600 0.082 0.000 1.314 107 S CA 0.007 58.256 58.200 0.081 0.000 1.062 107 S CB 0.023 63.260 63.200 0.061 0.000 0.865 107 S HN 0.210 nan 8.310 nan 0.000 0.498 108 S N 2.678 118.415 115.700 0.062 0.000 2.575 108 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 108 S C 1.017 175.640 174.600 0.039 0.000 0.966 108 S CA 0.465 58.694 58.200 0.049 0.000 0.911 108 S CB 0.223 63.445 63.200 0.037 0.000 0.780 108 S HN 0.769 nan 8.310 nan 0.000 0.514 109 T N 0.166 114.744 114.554 0.039 0.000 3.252 109 T HA 0.281 4.631 4.350 -0.000 0.000 0.295 109 T C -0.573 174.146 174.700 0.031 0.000 0.897 109 T CA -0.312 61.806 62.100 0.031 0.000 0.905 109 T CB 0.286 69.169 68.868 0.025 0.000 1.202 109 T HN 0.480 nan 8.240 nan 0.000 0.592 110 E N 1.830 122.053 120.200 0.037 0.000 2.238 110 E HA 0.513 4.863 4.350 -0.000 0.000 0.267 110 E C -0.111 176.513 176.600 0.041 0.000 0.887 110 E CA -1.026 55.394 56.400 0.033 0.000 0.769 110 E CB 1.610 31.328 29.700 0.030 0.000 1.187 110 E HN 0.453 nan 8.360 nan 0.000 0.416 111 R N 2.498 123.019 120.500 0.033 0.000 2.649 111 R HA 0.405 4.745 4.340 -0.000 0.000 0.270 111 R C -0.783 175.546 176.300 0.048 0.000 1.105 111 R CA -0.648 55.475 56.100 0.037 0.000 1.193 111 R CB 0.441 30.750 30.300 0.015 0.000 1.120 111 R HN 0.288 nan 8.270 nan 0.000 0.561 112 L N 0.676 121.935 121.223 0.060 0.000 2.362 112 L HA 0.380 4.720 4.340 -0.000 0.000 0.275 112 L C -1.397 175.540 176.870 0.112 0.000 0.998 112 L CA -0.483 54.405 54.840 0.079 0.000 0.820 112 L CB 1.714 43.829 42.059 0.092 0.000 1.270 112 L HN 0.819 nan 8.230 nan 0.000 0.415 113 H N 5.749 124.799 119.070 -0.033 0.000 2.727 113 H HA 0.682 5.237 4.556 -0.000 0.000 0.330 113 H C -1.515 173.755 175.328 -0.097 0.000 0.986 113 H CA -0.933 55.072 56.048 -0.072 0.000 1.251 113 H CB 1.323 31.026 29.762 -0.098 0.000 1.493 113 H HN 0.688 nan 8.280 nan 0.000 0.515 114 L N 2.170 123.445 121.223 0.088 0.000 2.479 114 L HA 0.483 4.822 4.340 -0.000 0.000 0.255 114 L C -2.046 174.802 176.870 -0.036 0.000 1.026 114 L CA -1.165 53.650 54.840 -0.043 0.000 0.842 114 L CB 0.990 43.098 42.059 0.081 0.000 1.444 114 L HN 0.453 nan 8.230 nan 0.000 0.409 115 Y N 0.399 120.744 120.300 0.075 0.000 2.341 115 Y HA 0.643 5.193 4.550 0.000 0.000 0.337 115 Y C -0.170 175.863 175.900 0.221 0.000 1.014 115 Y CA -0.247 57.951 58.100 0.164 0.000 1.111 115 Y CB 1.943 40.548 38.460 0.241 0.000 1.194 115 Y HN 0.470 nan 8.280 nan 0.000 0.462 116 Q N 4.815 124.834 119.800 0.366 0.000 2.394 116 Q HA 0.372 4.712 4.340 -0.000 0.000 0.259 116 Q C -1.070 175.148 176.000 0.364 0.000 1.021 116 Q CA -0.454 55.557 55.803 0.347 0.000 0.805 116 Q CB 1.686 30.577 28.738 0.255 0.000 1.226 116 Q HN 0.533 nan 8.270 nan 0.000 0.476 117 I N 2.046 122.882 120.570 0.443 0.000 2.377 117 I HA 0.361 4.531 4.170 -0.000 0.000 0.293 117 I C -0.457 175.999 176.117 0.566 0.000 0.987 117 I CA -0.692 60.859 61.300 0.419 0.000 1.185 117 I CB 0.896 39.137 38.000 0.403 0.000 1.341 117 I HN 0.409 nan 8.210 nan 0.000 0.455 118 W N 6.819 128.176 121.300 0.096 0.000 2.532 118 W HA 0.662 5.321 4.660 -0.000 0.000 0.321 118 W C -0.086 176.448 176.519 0.025 0.000 1.037 118 W CA -0.601 56.781 57.345 0.062 0.000 1.220 118 W CB 1.129 30.637 29.460 0.080 0.000 1.361 118 W HN 0.247 nan 8.180 nan 0.000 0.468 122 E N 0.978 121.196 120.200 0.031 0.000 2.347 122 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 122 E C 0.006 176.608 176.600 0.004 0.000 1.008 122 E CA 0.495 56.904 56.400 0.014 0.000 0.852 122 E CB 0.249 29.959 29.700 0.017 0.000 0.783 122 E HN 0.686 nan 8.360 nan 0.000 0.505 123 E N 1.378 121.579 120.200 0.001 0.000 2.158 123 E HA 0.358 4.708 4.350 -0.000 0.000 0.271 123 E C -0.774 175.799 176.600 -0.046 0.000 0.911 123 E CA -0.970 55.414 56.400 -0.026 0.000 0.767 123 E CB 0.965 30.640 29.700 -0.042 0.000 1.120 123 E HN -0.046 nan 8.360 nan 0.000 0.405 124 N N 1.502 120.178 118.700 -0.040 0.000 2.472 124 N HA 0.330 5.070 4.740 -0.000 0.000 0.289 124 N C 0.611 176.091 175.510 -0.050 0.000 1.156 124 N CA 0.150 53.176 53.050 -0.040 0.000 0.940 124 N CB 1.571 40.044 38.487 -0.023 0.000 1.200 124 N HN 0.908 nan 8.380 nan 0.000 0.511 125 G N 0.341 109.112 108.800 -0.048 0.000 2.198 125 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 125 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 125 G C 0.339 175.199 174.900 -0.067 0.000 1.025 125 G CA 0.826 45.899 45.100 -0.046 0.000 0.769 125 G HN 0.700 nan 8.290 nan 0.000 0.507 126 I N -2.297 118.210 120.570 -0.105 0.000 3.418 126 I HA 0.759 4.929 4.170 -0.000 0.000 0.279 126 I C 0.812 176.866 176.117 -0.104 0.000 1.143 126 I CA -0.164 61.044 61.300 -0.153 0.000 0.983 126 I CB 0.719 38.527 38.000 -0.321 0.000 1.558 126 I HN 0.127 nan 8.210 nan 0.000 0.766 127 T N 2.291 116.785 114.554 -0.100 0.000 2.771 127 T HA 0.473 4.823 4.350 -0.000 0.000 0.291 127 T C -2.375 172.314 174.700 -0.019 0.000 0.954 127 T CA -1.650 60.425 62.100 -0.043 0.000 1.045 127 T CB 0.406 69.260 68.868 -0.023 0.000 0.917 127 T HN 0.502 nan 8.240 nan 0.000 0.484 128 P HA 0.206 nan 4.420 nan 0.000 0.262 128 P C -0.976 176.361 177.300 0.062 0.000 1.182 128 P CA 0.128 63.246 63.100 0.031 0.000 0.761 128 P CB 0.255 31.975 31.700 0.033 0.000 0.795 129 R N 1.922 122.476 120.500 0.089 0.000 2.707 129 R HA 0.709 5.049 4.340 -0.000 0.000 0.272 129 R C -1.963 174.429 176.300 0.154 0.000 1.011 129 R CA -1.030 55.136 56.100 0.110 0.000 0.893 129 R CB 1.041 31.400 30.300 0.099 0.000 1.233 129 R HN 0.322 nan 8.270 nan 0.000 0.464 130 Y N 0.705 121.011 120.300 0.009 0.000 2.354 130 Y HA 0.517 5.067 4.550 0.000 0.000 0.330 130 Y C -1.389 174.488 175.900 -0.037 0.000 1.011 130 Y CA -0.634 57.451 58.100 -0.026 0.000 1.099 130 Y CB 2.218 40.663 38.460 -0.025 0.000 1.179 130 Y HN 0.828 nan 8.280 nan 0.000 0.442 131 E N 4.264 123.989 120.200 -0.791 0.000 2.343 131 E HA 0.390 4.740 4.350 -0.000 0.000 0.270 131 E C -1.632 174.524 176.600 -0.740 0.000 0.895 131 E CA -1.266 54.761 56.400 -0.621 0.000 0.767 131 E CB 2.724 32.245 29.700 -0.299 0.000 1.248 131 E HN 0.447 nan 8.360 nan 0.000 0.440 132 Q N 2.183 121.707 119.800 -0.461 0.000 2.345 132 Q HA 0.469 4.809 4.340 -0.000 0.000 0.275 132 Q C -1.740 174.142 176.000 -0.197 0.000 1.063 132 Q CA -0.588 55.050 55.803 -0.275 0.000 0.819 132 Q CB 2.682 31.312 28.738 -0.180 0.000 1.356 132 Q HN 0.641 nan 8.270 nan 0.000 0.418 133 R N 1.658 122.054 120.500 -0.174 0.000 2.626 133 R HA 0.502 4.842 4.340 -0.000 0.000 0.274 133 R C -1.439 174.658 176.300 -0.338 0.000 1.031 133 R CA -0.563 55.331 56.100 -0.343 0.000 0.898 133 R CB 1.698 31.622 30.300 -0.627 0.000 1.222 133 R HN 0.603 nan 8.270 nan 0.000 0.455 134 R N 4.501 124.804 120.500 -0.328 0.000 2.275 134 R HA 0.296 4.636 4.340 -0.000 0.000 0.326 134 R C -1.301 174.863 176.300 -0.226 0.000 0.973 134 R CA -0.340 55.663 56.100 -0.161 0.000 0.854 134 R CB 0.418 30.683 30.300 -0.059 0.000 1.156 134 R HN 0.356 nan 8.270 nan 0.000 0.487 135 F N 1.601 121.593 119.950 0.069 0.000 2.382 135 F HA 0.173 4.700 4.527 -0.000 0.000 0.331 135 F C 0.746 176.571 175.800 0.041 0.000 1.121 135 F CA -0.375 57.650 58.000 0.041 0.000 1.183 135 F CB 0.856 39.886 39.000 0.050 0.000 1.207 135 F HN 0.483 nan 8.300 nan 0.000 0.555 136 D N 1.532 122.058 120.400 0.210 0.000 2.316 136 D HA 0.442 5.082 4.640 -0.000 0.000 0.245 136 D C -0.358 176.015 176.300 0.121 0.000 1.171 136 D CA -0.198 53.877 54.000 0.124 0.000 0.856 136 D CB 0.760 41.606 40.800 0.077 0.000 1.090 136 D HN 0.696 nan 8.370 nan 0.000 0.476 137 A N 2.888 125.773 122.820 0.109 0.000 2.586 137 A HA 0.467 4.787 4.320 -0.000 0.000 0.231 137 A C 0.081 177.701 177.584 0.060 0.000 1.055 137 A CA 0.584 52.675 52.037 0.089 0.000 0.756 137 A CB -0.150 18.898 19.000 0.080 0.000 0.988 137 A HN 1.210 nan 8.150 nan 0.000 0.509 138 V N -0.228 119.715 119.914 0.049 0.000 2.882 138 V HA 0.610 4.730 4.120 -0.000 0.000 0.259 138 V C -0.057 176.055 176.094 0.030 0.000 1.667 138 V CA 0.023 62.343 62.300 0.033 0.000 0.886 138 V CB 0.016 nan 31.823 nan 0.000 1.198 138 V HN 1.911 nan 8.190 nan 0.000 0.473 139 Q N 2.618 122.440 119.800 0.036 0.000 2.385 139 Q HA 0.588 4.928 4.340 -0.000 0.000 0.273 139 Q C 0.867 176.898 176.000 0.052 0.000 1.281 139 Q CA 1.507 57.339 55.803 0.049 0.000 0.952 139 Q CB 0.212 nan 28.738 nan 0.000 1.419 139 Q HN 2.831 nan 8.270 nan 0.000 0.472 140 G N 0.173 109.005 108.800 0.053 0.000 2.428 140 G HA2 0.427 4.387 3.960 -0.000 0.000 0.304 140 G HA3 0.427 4.387 3.960 -0.000 0.000 0.304 140 G C -1.230 173.585 174.900 -0.141 0.000 1.303 140 G CA -0.485 44.622 45.100 0.011 0.000 0.825 140 G HN 0.595 nan 8.290 nan 0.000 0.484 141 K N 0.903 121.058 120.400 -0.409 0.000 2.219 141 K HA 0.334 4.654 4.320 -0.000 0.000 0.280 141 K C -0.146 176.209 176.600 -0.408 0.000 1.104 141 K CA -0.178 55.612 56.287 -0.829 0.000 0.925 141 K CB 0.459 32.191 32.500 -1.280 0.000 1.261 141 K HN 0.499 nan 8.250 nan 0.000 0.445 142 Q N 4.601 124.220 119.800 -0.302 0.000 2.271 142 Q HA 0.207 4.547 4.340 -0.000 0.000 0.258 142 Q C -1.181 174.613 176.000 -0.343 0.000 0.936 142 Q CA -0.944 54.697 55.803 -0.271 0.000 0.909 142 Q CB 1.120 29.688 28.738 -0.283 0.000 1.253 142 Q HN 0.526 nan 8.270 nan 0.000 0.440 143 L N 5.375 126.370 121.223 -0.381 0.000 2.313 143 L HA 0.142 4.482 4.340 -0.000 0.000 0.282 143 L C -0.166 176.303 176.870 -0.668 0.000 1.092 143 L CA 0.494 54.977 54.840 -0.595 0.000 0.831 143 L CB 1.251 43.033 42.059 -0.461 0.000 1.159 143 L HN 0.737 nan 8.230 nan 0.000 0.442 144 V N 5.201 124.644 119.914 -0.786 0.000 2.788 144 V HA 0.195 4.315 4.120 -0.000 0.000 0.241 144 V C 0.608 176.408 176.094 -0.490 0.000 1.083 144 V CA 0.448 62.228 62.300 -0.867 0.000 1.103 144 V CB -0.070 31.039 31.823 -1.191 0.000 0.800 144 V HN 0.553 nan 8.190 nan 0.000 0.476 145 L N -0.511 120.433 121.223 -0.464 0.000 2.370 145 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 145 L C -0.747 175.951 176.870 -0.286 0.000 1.002 145 L CA -0.014 54.646 54.840 -0.299 0.000 0.818 145 L CB 2.203 44.124 42.059 -0.230 0.000 1.325 145 L HN 0.062 nan 8.230 nan 0.000 0.418 146 S N 0.685 116.264 115.700 -0.202 0.000 2.547 146 S HA 0.367 4.837 4.470 -0.000 0.000 0.270 146 S C -2.335 172.191 174.600 -0.123 0.000 1.150 146 S CA -0.643 57.458 58.200 -0.166 0.000 0.850 146 S CB 2.481 65.581 63.200 -0.167 0.000 1.118 146 S HN 0.336 nan 8.310 nan 0.000 0.461 147 P HA -0.048 nan 4.420 nan 0.000 0.219 147 P C 0.308 177.564 177.300 -0.073 0.000 1.150 147 P CA 1.106 64.165 63.100 -0.068 0.000 0.814 147 P CB -0.023 31.658 31.700 -0.031 0.000 0.787 148 D N -2.405 117.955 120.400 -0.068 0.000 2.433 148 D HA 0.353 4.993 4.640 -0.000 0.000 0.211 148 D C 0.531 176.789 176.300 -0.070 0.000 1.114 148 D CA -0.133 53.832 54.000 -0.058 0.000 0.837 148 D CB -0.655 40.121 40.800 -0.039 0.000 0.984 148 D HN 0.016 nan 8.370 nan 0.000 0.505 149 A N 0.981 123.746 122.820 -0.092 0.000 2.869 149 A HA -0.286 4.034 4.320 -0.000 0.000 0.280 149 A C 0.770 178.310 177.584 -0.074 0.000 1.458 149 A CA 0.977 52.959 52.037 -0.092 0.000 0.776 149 A CB -2.441 16.505 19.000 -0.090 0.000 1.028 149 A HN 0.662 nan 8.150 nan 0.000 0.547 150 R N -0.237 120.218 120.500 -0.074 0.000 2.707 150 R HA 0.429 4.769 4.340 -0.000 0.000 0.270 150 R C 0.085 176.348 176.300 -0.063 0.000 1.083 150 R CA 0.180 56.244 56.100 -0.060 0.000 1.182 150 R CB 0.234 30.502 30.300 -0.053 0.000 1.084 150 R HN 0.347 nan 8.270 nan 0.000 0.528 151 D N 0.398 120.770 120.400 -0.046 0.000 2.701 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 151 D C 0.716 177.003 176.300 -0.021 0.000 1.155 151 D CA 1.707 55.683 54.000 -0.039 0.000 0.649 151 D CB -1.206 39.562 40.800 -0.053 0.000 1.050 151 D HN 1.041 nan 8.370 nan 0.000 0.425 152 G N -0.594 108.199 108.800 -0.011 0.000 2.155 152 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 152 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 152 G C 0.486 175.450 174.900 0.106 0.000 0.983 152 G CA 0.980 46.096 45.100 0.026 0.000 0.676 152 G HN 1.049 nan 8.290 nan 0.000 0.528 153 S N -0.835 114.886 115.700 0.034 0.000 2.669 153 S HA 0.789 5.259 4.470 -0.000 0.000 0.270 153 S C 0.389 174.985 174.600 -0.007 0.000 1.225 153 S CA -0.943 57.279 58.200 0.037 0.000 0.991 153 S CB 1.895 65.008 63.200 -0.145 0.000 0.987 153 S HN 0.567 nan 8.310 nan 0.000 0.552 154 L N 1.191 122.405 121.223 -0.014 0.000 2.350 154 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 154 L C 0.571 177.363 176.870 -0.130 0.000 1.099 154 L CA -0.703 54.089 54.840 -0.080 0.000 0.808 154 L CB 0.993 43.009 42.059 -0.072 0.000 1.149 154 L HN 0.763 nan 8.230 nan 0.000 0.442 155 K N 1.916 122.224 120.400 -0.153 0.000 2.326 155 K HA 0.400 4.720 4.320 -0.000 0.000 0.275 155 K C -1.093 175.354 176.600 -0.256 0.000 1.018 155 K CA -0.325 55.841 56.287 -0.203 0.000 0.962 155 K CB 1.335 33.698 32.500 -0.228 0.000 0.953 155 K HN 0.352 nan 8.250 nan 0.000 0.475 156 V N 5.279 125.037 119.914 -0.259 0.000 2.638 156 V HA 0.221 4.341 4.120 -0.000 0.000 0.306 156 V C -0.868 175.082 176.094 -0.239 0.000 1.052 156 V CA -0.691 61.476 62.300 -0.222 0.000 0.885 156 V CB 1.677 33.440 31.823 -0.101 0.000 0.999 156 V HN 0.921 nan 8.190 nan 0.000 0.424 157 H N 5.525 124.583 119.070 -0.019 0.000 2.966 157 H HA 0.436 4.991 4.556 -0.000 0.000 0.217 157 H C -0.091 175.232 175.328 -0.009 0.000 1.906 157 H CA 0.152 56.191 56.048 -0.016 0.000 1.351 157 H CB 0.204 29.956 29.762 -0.018 0.000 1.722 157 H HN 0.595 nan 8.280 nan 0.000 0.562 158 Q N 1.145 120.980 119.800 0.059 0.000 2.545 158 Q HA 0.157 4.497 4.340 -0.000 0.000 0.273 158 Q C -1.314 174.701 176.000 0.026 0.000 0.975 158 Q CA -0.691 55.140 55.803 0.045 0.000 0.876 158 Q CB 1.695 30.462 28.738 0.048 0.000 1.472 158 Q HN 0.301 nan 8.270 nan 0.000 0.389 162 L N 2.489 123.479 121.223 -0.389 0.000 2.381 162 L HA 0.565 4.905 4.340 -0.000 0.000 0.274 162 L C -1.998 174.481 176.870 -0.652 0.000 0.988 162 L CA -0.343 54.235 54.840 -0.437 0.000 0.824 162 L CB 0.955 42.737 42.059 -0.463 0.000 1.263 162 L HN 0.515 nan 8.230 nan 0.000 0.410 163 Y N 3.428 123.493 120.300 -0.393 0.000 2.485 163 Y HA 0.621 5.171 4.550 -0.000 0.000 0.345 163 Y C -0.109 175.578 175.900 -0.355 0.000 0.998 163 Y CA -0.656 57.197 58.100 -0.411 0.000 1.059 163 Y CB 1.840 40.043 38.460 -0.428 0.000 1.234 163 Y HN 0.532 nan 8.280 nan 0.000 0.461 164 R N 2.610 122.988 120.500 -0.204 0.000 2.265 164 R HA 0.254 4.594 4.340 -0.000 0.000 0.328 164 R C -1.789 174.513 176.300 0.002 0.000 0.969 164 R CA -0.475 55.557 56.100 -0.114 0.000 0.832 164 R CB 0.654 30.857 30.300 -0.163 0.000 1.139 164 R HN 0.723 nan 8.270 nan 0.000 0.457 165 W N 4.623 125.880 121.300 -0.072 0.000 2.318 165 W HA 0.506 5.166 4.660 -0.000 0.000 0.315 165 W C -1.173 175.319 176.519 -0.044 0.000 1.033 165 W CA -1.257 56.048 57.345 -0.068 0.000 1.275 165 W CB 1.484 30.891 29.460 -0.087 0.000 1.250 165 W HN 0.690 nan 8.180 nan 0.000 0.421 166 A N 6.871 129.875 122.820 0.307 0.000 2.274 166 A HA 0.766 5.086 4.320 -0.000 0.000 0.309 166 A C -1.190 176.487 177.584 0.155 0.000 1.226 166 A CA -0.412 51.726 52.037 0.170 0.000 0.853 166 A CB 0.578 19.646 19.000 0.112 0.000 1.146 166 A HN 0.591 nan 8.150 nan 0.000 0.518 167 L N 3.322 124.569 121.223 0.040 0.000 2.385 167 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 167 L C -0.447 176.393 176.870 -0.049 0.000 0.990 167 L CA -0.504 54.316 54.840 -0.033 0.000 0.821 167 L CB 1.809 43.768 42.059 -0.166 0.000 1.279 167 L HN 0.626 nan 8.230 nan 0.000 0.412 168 L N 1.964 123.159 121.223 -0.048 0.000 2.456 168 L HA 0.323 4.663 4.340 -0.000 0.000 0.257 168 L C 0.609 177.424 176.870 -0.093 0.000 1.162 168 L CA -0.479 54.331 54.840 -0.050 0.000 0.808 168 L CB 0.617 42.657 42.059 -0.032 0.000 1.136 168 L HN 0.554 nan 8.230 nan 0.000 0.466 169 K N 0.673 121.026 120.400 -0.078 0.000 2.485 169 K HA -0.086 4.234 4.320 -0.000 0.000 0.277 169 K C -0.160 176.363 176.600 -0.128 0.000 0.990 169 K CA 0.370 56.599 56.287 -0.097 0.000 0.994 169 K CB 0.205 32.673 32.500 -0.053 0.000 0.906 169 K HN 0.668 nan 8.250 nan 0.000 0.488 170 D N 0.380 120.655 120.400 -0.209 0.000 3.046 170 D HA -0.208 4.432 4.640 -0.000 0.000 0.210 170 D C -0.414 175.724 176.300 -0.270 0.000 1.124 170 D CA 1.494 55.360 54.000 -0.224 0.000 0.986 170 D CB -0.567 40.204 40.800 -0.048 0.000 1.118 170 D HN 0.722 nan 8.370 nan 0.000 0.416 171 E N 0.613 120.639 120.200 -0.290 0.000 2.349 171 E HA 0.386 4.736 4.350 -0.000 0.000 0.262 171 E C -0.057 176.378 176.600 -0.275 0.000 1.088 171 E CA -0.386 55.891 56.400 -0.205 0.000 0.899 171 E CB 0.628 30.245 29.700 -0.138 0.000 1.044 171 E HN 0.283 nan 8.360 nan 0.000 0.420 172 Q N 0.821 120.528 119.800 -0.154 0.000 2.391 172 Q HA 0.607 4.946 4.340 -0.000 0.000 0.279 172 Q C -1.450 174.500 176.000 -0.082 0.000 1.028 172 Q CA -0.973 54.749 55.803 -0.135 0.000 0.836 172 Q CB 2.118 30.836 28.738 -0.032 0.000 1.414 172 Q HN 0.364 nan 8.270 nan 0.000 0.397 173 S N 0.248 115.871 115.700 -0.128 0.000 2.776 173 S HA 0.834 5.304 4.470 -0.000 0.000 0.292 173 S C -1.374 173.213 174.600 -0.022 0.000 1.187 173 S CA -0.577 57.616 58.200 -0.011 0.000 0.834 173 S CB 2.107 65.413 63.200 0.177 0.000 1.199 173 S HN 0.511 nan 8.310 nan 0.000 0.514 174 V N 1.332 121.324 119.914 0.130 0.000 2.932 174 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 174 V C -1.173 175.098 176.094 0.295 0.000 1.147 174 V CA -0.625 61.757 62.300 0.136 0.000 0.951 174 V CB 1.981 33.851 31.823 0.078 0.000 1.031 174 V HN 0.963 nan 8.190 nan 0.000 0.426 175 H N 3.261 122.415 119.070 0.141 0.000 2.658 175 H HA 0.381 4.937 4.556 -0.000 0.000 0.337 175 H C 0.076 175.436 175.328 0.052 0.000 1.009 175 H CA -0.819 55.293 56.048 0.105 0.000 1.231 175 H CB 1.807 31.659 29.762 0.149 0.000 1.508 175 H HN 0.736 nan 8.280 nan 0.000 0.517 176 Q N 3.441 123.257 119.800 0.027 0.000 1.336 176 Q HA -0.027 4.313 4.340 -0.000 0.000 0.641 176 Q C 0.399 176.281 176.000 -0.196 0.000 0.951 176 Q CA 1.337 57.097 55.803 -0.070 0.000 0.888 176 Q CB 0.081 28.810 28.738 -0.015 0.000 0.929 176 Q HN 0.778 nan 8.270 nan 0.000 0.335 177 I N -1.258 119.187 120.570 -0.208 0.000 7.490 177 I HA -0.154 4.016 4.170 -0.000 0.000 0.137 177 I C -0.654 175.432 176.117 -0.051 0.000 1.841 177 I CA 0.171 61.377 61.300 -0.157 0.000 2.037 177 I CB -0.874 37.026 38.000 -0.168 0.000 3.661 177 I HN 0.525 nan 8.210 nan 0.000 0.169 178 A N 4.442 127.252 122.820 -0.017 0.000 2.464 178 A HA 1.044 5.364 4.320 -0.000 0.000 0.268 178 A C 0.711 178.306 177.584 0.019 0.000 1.244 178 A CA 0.440 52.480 52.037 0.004 0.000 0.871 178 A CB 0.998 20.002 19.000 0.005 0.000 1.400 178 A HN 2.613 nan 8.150 nan 0.000 0.455 179 A N -1.897 120.935 122.820 0.020 0.000 5.896 179 A HA 0.101 4.421 4.320 -0.000 0.000 0.309 179 A C 0.965 178.571 177.584 0.036 0.000 1.873 179 A CA 2.146 54.197 52.037 0.023 0.000 0.760 179 A CB -1.802 nan 19.000 nan 0.000 1.279 179 A HN 2.524 nan 8.150 nan 0.000 0.399 180 E N 0.085 120.302 120.200 0.028 0.000 2.304 180 E HA 0.396 4.746 4.350 -0.000 0.000 0.212 180 E C 0.534 177.154 176.600 0.032 0.000 1.185 180 E CA 0.708 57.130 56.400 0.037 0.000 1.326 180 E CB -0.422 nan 29.700 nan 0.000 1.283 180 E HN 0.650 nan 8.360 nan 0.000 0.440 181 R N 0.274 120.805 120.500 0.052 0.000 2.582 181 R HA 0.549 4.888 4.340 -0.000 0.000 0.271 181 R C 0.182 176.560 176.300 0.130 0.000 1.078 181 R CA -0.279 55.859 56.100 0.062 0.000 1.127 181 R CB 0.950 31.288 30.300 0.063 0.000 1.038 181 R HN 0.287 nan 8.270 nan 0.000 0.500 182 R N 0.658 121.242 120.500 0.141 0.000 2.832 182 R HA 0.582 4.922 4.340 -0.000 0.000 0.271 182 R C -0.988 175.595 176.300 0.472 0.000 0.996 182 R CA -0.965 55.319 56.100 0.307 0.000 0.977 182 R CB 1.997 32.305 30.300 0.013 0.000 1.168 182 R HN 0.232 nan 8.270 nan 0.000 0.482 183 V N 1.389 121.704 119.914 0.669 0.000 2.709 183 V HA 0.395 4.515 4.120 -0.000 0.000 0.308 183 V C -1.078 175.369 176.094 0.589 0.000 1.062 183 V CA -0.875 61.776 62.300 0.585 0.000 0.901 183 V CB 2.470 34.506 31.823 0.355 0.000 1.003 183 V HN 0.670 nan 8.190 nan 0.000 0.425 184 W N 6.407 127.956 121.300 0.415 0.000 2.600 184 W HA 0.720 5.380 4.660 -0.000 0.000 0.325 184 W C -1.756 174.976 176.519 0.355 0.000 1.034 184 W CA -0.835 56.644 57.345 0.223 0.000 1.226 184 W CB 1.707 31.268 29.460 0.168 0.000 1.379 184 W HN 0.441 nan 8.180 nan 0.000 0.466 185 I N 5.388 125.866 120.570 -0.153 0.000 2.389 185 I HA 0.079 4.249 4.170 -0.000 0.000 0.288 185 I C -0.367 175.704 176.117 -0.077 0.000 0.999 185 I CA -0.684 60.632 61.300 0.027 0.000 1.129 185 I CB 2.092 40.059 38.000 -0.055 0.000 1.288 185 I HN 0.258 nan 8.210 nan 0.000 0.444 186 Q N 5.790 125.742 119.800 0.254 0.000 2.333 186 Q HA 0.381 4.721 4.340 -0.000 0.000 0.265 186 Q C -1.286 174.785 176.000 0.119 0.000 0.989 186 Q CA -0.527 55.428 55.803 0.253 0.000 0.842 186 Q CB 1.803 30.787 28.738 0.410 0.000 1.262 186 Q HN 0.481 nan 8.270 nan 0.000 0.451 187 V N 6.017 125.974 119.914 0.071 0.000 2.387 187 V HA 0.061 4.181 4.120 -0.000 0.000 0.260 187 V C 1.050 177.212 176.094 0.113 0.000 1.054 187 V CA -0.081 62.252 62.300 0.055 0.000 0.967 187 V CB 0.702 32.529 31.823 0.007 0.000 1.036 187 V HN 0.834 nan 8.190 nan 0.000 0.481 188 V N 4.504 124.498 119.914 0.133 0.000 2.358 188 V HA -0.045 4.075 4.120 -0.000 0.000 0.246 188 V C 0.807 176.985 176.094 0.139 0.000 1.047 188 V CA 1.800 64.228 62.300 0.213 0.000 1.035 188 V CB -0.704 31.267 31.823 0.246 0.000 0.658 188 V HN 1.060 nan 8.190 nan 0.000 0.452 189 K N -1.805 118.645 120.400 0.083 0.000 2.610 189 K HA 0.580 4.900 4.320 -0.000 0.000 0.278 189 K C -0.375 176.236 176.600 0.017 0.000 0.964 189 K CA -0.180 56.133 56.287 0.043 0.000 0.859 189 K CB 1.731 34.255 32.500 0.039 0.000 1.434 189 K HN 0.481 nan 8.250 nan 0.000 0.410 190 G N 0.964 109.763 108.800 -0.002 0.000 2.466 190 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.316 190 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.316 190 G C -1.760 173.124 174.900 -0.027 0.000 1.270 190 G CA -0.712 44.378 45.100 -0.016 0.000 0.982 190 G HN 0.711 nan 8.290 nan 0.000 0.506 191 N N 0.079 118.759 118.700 -0.034 0.000 2.461 191 N HA 0.600 5.339 4.740 -0.000 0.000 0.284 191 N C -0.186 175.299 175.510 -0.041 0.000 1.049 191 N CA 0.179 53.207 53.050 -0.036 0.000 0.889 191 N CB 2.366 40.837 38.487 -0.027 0.000 1.365 191 N HN 1.400 nan 8.380 nan 0.000 0.499 192 V N -0.639 119.245 119.914 -0.050 0.000 3.141 192 V HA 0.756 4.875 4.120 -0.000 0.000 0.312 192 V C -0.211 175.857 176.094 -0.044 0.000 1.157 192 V CA -0.473 61.794 62.300 -0.056 0.000 1.041 192 V CB 2.081 33.842 31.823 -0.105 0.000 1.071 192 V HN 0.452 nan 8.190 nan 0.000 0.441 193 T N 3.008 117.546 114.554 -0.027 0.000 2.840 193 T HA 0.716 5.066 4.350 -0.000 0.000 0.287 193 T C -0.640 174.017 174.700 -0.072 0.000 0.991 193 T CA -0.012 62.061 62.100 -0.045 0.000 0.964 193 T CB 0.818 69.666 68.868 -0.033 0.000 0.954 193 T HN 0.664 nan 8.240 nan 0.000 0.438 194 I N 3.569 124.079 120.570 -0.100 0.000 2.439 194 I HA 0.305 4.475 4.170 -0.000 0.000 0.285 194 I C -0.245 175.802 176.117 -0.117 0.000 1.021 194 I CA -0.907 60.323 61.300 -0.116 0.000 1.091 194 I CB 1.435 39.354 38.000 -0.134 0.000 1.242 194 I HN 0.600 nan 8.210 nan 0.000 0.439 195 N N 4.824 123.461 118.700 -0.105 0.000 2.725 195 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 195 N C 0.852 176.294 175.510 -0.114 0.000 1.031 195 N CA 1.399 54.384 53.050 -0.107 0.000 0.720 195 N CB -0.874 37.540 38.487 -0.122 0.000 0.930 195 N HN 1.137 nan 8.380 nan 0.000 0.543 196 G N -3.125 105.613 108.800 -0.103 0.000 2.148 196 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 196 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 196 G C -0.073 174.767 174.900 -0.100 0.000 0.981 196 G CA 0.308 45.348 45.100 -0.100 0.000 0.670 196 G HN 0.612 nan 8.290 nan 0.000 0.528 197 V N 0.707 120.557 119.914 -0.107 0.000 2.444 197 V HA 0.510 4.630 4.120 -0.000 0.000 0.294 197 V C 0.479 176.517 176.094 -0.093 0.000 1.022 197 V CA -0.902 61.336 62.300 -0.104 0.000 0.850 197 V CB 1.755 33.501 31.823 -0.129 0.000 0.992 197 V HN 0.412 nan 8.190 nan 0.000 0.426 198 K N 3.522 123.876 120.400 -0.077 0.000 2.249 198 K HA 0.724 5.044 4.320 -0.000 0.000 0.280 198 K C -0.304 176.252 176.600 -0.072 0.000 1.033 198 K CA -0.069 56.177 56.287 -0.068 0.000 0.946 198 K CB 1.054 33.521 32.500 -0.055 0.000 1.005 198 K HN 0.891 nan 8.250 nan 0.000 0.469 199 A N 2.520 125.296 122.820 -0.073 0.000 2.449 199 A HA 0.573 4.893 4.320 -0.000 0.000 0.302 199 A C -1.044 176.503 177.584 -0.063 0.000 1.048 199 A CA -0.751 51.239 52.037 -0.077 0.000 0.708 199 A CB 1.559 20.500 19.000 -0.099 0.000 1.274 199 A HN 0.823 nan 8.150 nan 0.000 0.410 200 S N 0.042 115.707 115.700 -0.059 0.000 2.810 200 S HA 0.743 5.213 4.470 -0.000 0.000 0.315 200 S C 0.044 174.619 174.600 -0.043 0.000 1.138 200 S CA -0.478 57.692 58.200 -0.050 0.000 0.889 200 S CB 0.601 63.770 63.200 -0.053 0.000 1.236 200 S HN 0.898 nan 8.310 nan 0.000 0.548 201 T N 2.489 117.021 114.554 -0.036 0.000 2.777 201 T HA 0.148 4.498 4.350 -0.000 0.000 0.273 201 T C 0.734 175.415 174.700 -0.033 0.000 1.016 201 T CA 1.356 63.443 62.100 -0.020 0.000 1.156 201 T CB -0.717 68.131 68.868 -0.032 0.000 1.019 201 T HN 1.061 nan 8.240 nan 0.000 0.503 202 S N 0.819 116.536 115.700 0.030 0.000 2.929 202 S HA -0.146 4.324 4.470 -0.000 0.000 0.271 202 S C 0.239 174.851 174.600 0.020 0.000 1.295 202 S CA 1.067 59.295 58.200 0.046 0.000 1.277 202 S CB -0.907 62.239 63.200 -0.089 0.000 1.557 202 S HN 0.842 nan 8.310 nan 0.000 0.666 203 D N 0.843 121.234 120.400 -0.016 0.000 2.339 203 D HA 0.560 5.200 4.640 -0.000 0.000 0.245 203 D C 0.624 176.898 176.300 -0.043 0.000 1.115 203 D CA 0.851 54.821 54.000 -0.050 0.000 0.917 203 D CB 1.119 41.870 40.800 -0.080 0.000 1.192 203 D HN 0.398 nan 8.370 nan 0.000 0.428 204 G N 0.136 108.867 108.800 -0.114 0.000 2.519 204 G HA2 0.656 4.616 3.960 -0.000 0.000 0.307 204 G HA3 0.656 4.616 3.960 -0.000 0.000 0.307 204 G C -1.202 173.306 174.900 -0.653 0.000 1.266 204 G CA -0.551 44.364 45.100 -0.310 0.000 0.970 204 G HN 0.342 nan 8.290 nan 0.000 0.481 205 L N 0.951 121.552 121.223 -1.037 0.000 2.409 205 L HA 0.669 5.009 4.340 -0.000 0.000 0.272 205 L C 0.203 176.478 176.870 -0.992 0.000 0.980 205 L CA -0.985 53.396 54.840 -0.765 0.000 0.826 205 L CB 2.275 44.077 42.059 -0.429 0.000 1.268 205 L HN 0.661 nan 8.230 nan 0.000 0.407 206 A N 5.271 127.702 122.820 -0.648 0.000 2.292 206 A HA 0.887 5.207 4.320 -0.000 0.000 0.319 206 A C -0.657 176.857 177.584 -0.117 0.000 1.206 206 A CA -0.293 51.472 52.037 -0.454 0.000 0.835 206 A CB 0.481 19.384 19.000 -0.162 0.000 1.164 206 A HN 0.652 nan 8.150 nan 0.000 0.505 207 I N 1.935 122.588 120.570 0.138 0.000 2.656 207 I HA 0.640 4.809 4.170 -0.000 0.000 0.292 207 I C -0.830 175.573 176.117 0.476 0.000 1.144 207 I CA -0.292 61.078 61.300 0.117 0.000 1.038 207 I CB 2.002 40.009 38.000 0.011 0.000 1.244 207 I HN 1.012 nan 8.210 nan 0.000 0.420 208 W N 3.992 125.394 121.300 0.169 0.000 3.005 208 W HA 0.575 5.235 4.660 -0.000 0.000 0.343 208 W C -0.954 175.611 176.519 0.077 0.000 1.243 208 W CA -0.739 56.698 57.345 0.154 0.000 1.186 208 W CB 0.403 29.980 29.460 0.195 0.000 1.453 208 W HN 0.442 nan 8.180 nan 0.000 0.575 209 D N 0.015 120.622 120.400 0.346 0.000 3.041 209 D HA -0.227 4.413 4.640 -0.000 0.000 0.220 209 D C -0.337 175.990 176.300 0.045 0.000 1.157 209 D CA 2.128 56.238 54.000 0.182 0.000 0.876 209 D CB -1.069 39.824 40.800 0.156 0.000 1.107 209 D HN 0.572 nan 8.370 nan 0.000 0.422 210 E N -0.043 120.184 120.200 0.045 0.000 2.299 210 E HA 0.450 4.799 4.350 -0.000 0.000 0.265 210 E C 0.815 177.423 176.600 0.014 0.000 0.911 210 E CA -0.437 55.963 56.400 -0.000 0.000 0.789 210 E CB 1.146 30.827 29.700 -0.033 0.000 1.246 210 E HN 0.129 nan 8.360 nan 0.000 0.427 211 Q N 1.111 120.909 119.800 -0.004 0.000 2.281 211 Q HA 0.541 4.881 4.340 -0.000 0.000 0.215 211 Q C -0.305 175.682 176.000 -0.022 0.000 0.867 211 Q CA -0.168 55.630 55.803 -0.008 0.000 0.940 211 Q CB 1.021 29.756 28.738 -0.004 0.000 1.111 211 Q HN 0.263 nan 8.270 nan 0.000 0.513 212 A N 1.246 124.054 122.820 -0.021 0.000 2.517 212 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 212 A C -1.401 176.176 177.584 -0.011 0.000 1.050 212 A CA -0.729 51.299 52.037 -0.015 0.000 0.694 212 A CB 1.466 20.463 19.000 -0.006 0.000 1.277 212 A HN 0.212 nan 8.150 nan 0.000 0.400 213 I N 2.188 122.767 120.570 0.016 0.000 2.330 213 I HA 0.370 4.540 4.170 -0.000 0.000 0.289 213 I C 0.074 176.185 176.117 -0.011 0.000 1.001 213 I CA -0.119 61.188 61.300 0.011 0.000 1.193 213 I CB 1.073 39.116 38.000 0.072 0.000 1.345 213 I HN 0.523 nan 8.210 nan 0.000 0.461 214 S N 7.534 123.203 115.700 -0.053 0.000 2.442 214 S HA 0.598 5.068 4.470 -0.000 0.000 0.297 214 S C -0.186 174.342 174.600 -0.122 0.000 1.131 214 S CA -0.463 57.693 58.200 -0.073 0.000 1.092 214 S CB 1.731 64.899 63.200 -0.054 0.000 0.998 214 S HN 0.527 nan 8.310 nan 0.000 0.478 215 I N 3.820 124.277 120.570 -0.188 0.000 2.465 215 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 215 I C -1.052 174.961 176.117 -0.174 0.000 1.014 215 I CA -0.505 60.648 61.300 -0.245 0.000 1.093 215 I CB 1.099 38.803 38.000 -0.493 0.000 1.267 215 I HN 0.646 nan 8.210 nan 0.000 0.431 216 H N 7.146 126.097 119.070 -0.198 0.000 2.609 216 H HA 0.603 5.159 4.556 -0.000 0.000 0.344 216 H C -1.475 173.765 175.328 -0.145 0.000 1.040 216 H CA -0.629 55.327 56.048 -0.154 0.000 1.216 216 H CB 2.047 31.742 29.762 -0.112 0.000 1.529 216 H HN 0.704 nan 8.280 nan 0.000 0.519 217 A N 4.420 126.914 122.820 -0.543 0.000 2.269 217 A HA 0.194 4.514 4.320 -0.000 0.000 0.302 217 A C 0.527 177.949 177.584 -0.270 0.000 1.266 217 A CA -0.579 51.268 52.037 -0.316 0.000 0.894 217 A CB 0.224 19.065 19.000 -0.265 0.000 1.147 217 A HN 0.830 nan 8.150 nan 0.000 0.537 218 D N 1.127 121.502 120.400 -0.040 0.000 2.323 218 D HA 0.020 4.660 4.640 -0.000 0.000 0.209 218 D C 0.666 176.957 176.300 -0.014 0.000 0.973 218 D CA 1.555 55.579 54.000 0.041 0.000 0.874 218 D CB 0.223 41.056 40.800 0.056 0.000 0.930 218 D HN 0.638 nan 8.370 nan 0.000 0.521 219 S N -0.436 115.236 115.700 -0.048 0.000 2.615 219 S HA 0.189 4.659 4.470 -0.000 0.000 0.269 219 S C -1.160 173.408 174.600 -0.054 0.000 1.161 219 S CA -1.091 57.084 58.200 -0.041 0.000 0.817 219 S CB 2.166 65.350 63.200 -0.027 0.000 1.131 219 S HN -0.226 nan 8.310 nan 0.000 0.467 220 D N 1.774 122.150 120.400 -0.040 0.000 2.531 220 D HA 0.429 5.069 4.640 -0.000 0.000 0.239 220 D C -0.028 176.255 176.300 -0.028 0.000 1.144 220 D CA 0.902 54.882 54.000 -0.034 0.000 0.869 220 D CB 0.626 41.417 40.800 -0.016 0.000 1.160 220 D HN 0.505 nan 8.370 nan 0.000 0.484 221 S N 1.198 116.879 115.700 -0.032 0.000 2.720 221 S HA 0.575 5.045 4.470 -0.000 0.000 0.287 221 S C -0.611 173.994 174.600 0.008 0.000 1.168 221 S CA -0.956 57.232 58.200 -0.020 0.000 0.832 221 S CB 2.941 66.110 63.200 -0.051 0.000 1.166 221 S HN 0.548 nan 8.310 nan 0.000 0.493 222 E N 0.759 120.978 120.200 0.031 0.000 2.311 222 E HA 0.566 4.916 4.350 -0.000 0.000 0.281 222 E C -1.756 174.891 176.600 0.079 0.000 0.905 222 E CA -0.717 55.729 56.400 0.076 0.000 0.778 222 E CB 1.582 31.349 29.700 0.111 0.000 1.240 222 E HN 0.556 nan 8.360 nan 0.000 0.410 223 V N 1.415 121.385 119.914 0.094 0.000 3.040 223 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 223 V C -0.976 175.181 176.094 0.105 0.000 1.115 223 V CA -0.992 61.360 62.300 0.085 0.000 0.998 223 V CB 1.696 33.542 31.823 0.037 0.000 1.042 223 V HN 0.659 nan 8.190 nan 0.000 0.433 224 L N 3.257 124.521 121.223 0.068 0.000 2.296 224 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 224 L C -0.640 176.232 176.870 0.004 0.000 1.023 224 L CA -0.433 54.372 54.840 -0.059 0.000 0.812 224 L CB 1.658 43.624 42.059 -0.155 0.000 1.223 224 L HN 0.645 nan 8.230 nan 0.000 0.421 225 L N 3.824 125.043 121.223 -0.007 0.000 2.294 225 L HA 0.500 4.840 4.340 -0.000 0.000 0.283 225 L C -1.146 175.803 176.870 0.132 0.000 1.015 225 L CA -0.253 54.699 54.840 0.186 0.000 0.831 225 L CB 0.805 43.054 42.059 0.317 0.000 1.217 225 L HN 0.336 nan 8.230 nan 0.000 0.420 226 F N 3.465 123.625 119.950 0.350 0.000 2.391 226 F HA 0.260 4.787 4.527 -0.000 0.000 0.359 226 F C 0.522 176.540 175.800 0.365 0.000 1.122 226 F CA -0.418 57.779 58.000 0.329 0.000 1.120 226 F CB 0.840 40.061 39.000 0.368 0.000 1.142 226 F HN 0.403 nan 8.300 nan 0.000 0.483 227 D N 5.987 126.668 120.400 0.467 0.000 2.428 227 D HA 0.336 4.975 4.640 -0.000 0.000 0.221 227 D C -0.716 175.764 176.300 0.300 0.000 1.123 227 D CA -0.060 54.175 54.000 0.393 0.000 0.869 227 D CB 0.592 41.642 40.800 0.416 0.000 1.032 227 D HN 0.421 nan 8.370 nan 0.000 0.506 228 L N 4.986 126.380 121.223 0.285 0.000 2.334 228 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 228 L C -1.921 174.996 176.870 0.079 0.000 1.020 228 L CA -1.939 53.007 54.840 0.176 0.000 0.812 228 L CB 1.897 44.059 42.059 0.173 0.000 1.264 228 L HN 0.231 nan 8.230 nan 0.000 0.439 229 P HA 0.181 nan 4.420 nan 0.000 0.272 229 P C -2.665 174.596 177.300 -0.064 0.000 1.230 229 P CA -1.389 61.706 63.100 -0.010 0.000 0.788 229 P CB -0.177 31.514 31.700 -0.014 0.000 0.949 230 P HA 0.014 nan 4.420 nan 0.000 0.268 230 P C -0.027 177.185 177.300 -0.147 0.000 1.208 230 P CA 0.249 63.291 63.100 -0.097 0.000 0.777 230 P CB 0.279 31.943 31.700 -0.061 0.000 0.875 238 H N 2.539 121.464 119.070 -0.241 0.000 2.530 238 H HA 0.145 4.701 4.556 -0.000 0.000 0.246 238 H C -0.248 174.890 175.328 -0.316 0.000 1.346 238 H CA -0.312 55.624 56.048 -0.186 0.000 1.424 238 H CB 0.315 30.028 29.762 -0.081 0.000 1.445 238 H HN 0.598 nan 8.280 nan 0.000 0.511 239 H N 0.000 118.953 119.070 -0.196 0.000 2.539 239 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 239 H CA 0.000 55.751 56.048 -0.495 0.000 1.023 239 H CB 0.000 28.993 29.762 -1.281 0.000 1.292 239 H HN 0.000 nan 8.280 nan 0.000 0.496