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 2wvt_1_B DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRAAK 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.604 176.600 0.006 0.000 1.382 35 E CA 0.000 56.406 56.400 0.011 0.000 0.976 35 E CB 0.000 29.707 29.700 0.011 0.000 0.812 36 I N 5.020 125.594 120.570 0.007 0.000 2.588 36 I HA 0.240 4.409 4.170 -0.002 0.000 0.283 36 I C -1.857 174.258 176.117 -0.004 0.000 1.119 36 I CA -1.757 59.546 61.300 0.004 0.000 1.419 36 I CB 0.341 38.346 38.000 0.009 0.000 1.394 36 I HN 0.399 nan 8.210 nan 0.000 0.562 37 P HA 0.433 nan 4.420 nan 0.000 0.280 37 P C -1.086 176.192 177.300 -0.038 0.000 1.244 37 P CA -0.173 62.912 63.100 -0.026 0.000 0.784 37 P CB 0.719 32.402 31.700 -0.029 0.000 0.913 38 L N 2.630 123.816 121.223 -0.061 0.000 2.482 38 L HA 0.369 4.708 4.340 -0.002 0.000 0.263 38 L C 0.896 177.658 176.870 -0.180 0.000 0.957 38 L CA -0.615 54.170 54.840 -0.091 0.000 0.836 38 L CB 2.472 44.506 42.059 -0.042 0.000 1.324 38 L HN 0.193 nan 8.230 nan 0.000 0.406 39 K N 1.044 121.221 120.400 -0.372 0.000 2.323 39 K HA 0.120 4.439 4.320 -0.002 0.000 0.197 39 K C 0.009 176.270 176.600 -0.564 0.000 1.043 39 K CA 0.971 56.887 56.287 -0.618 0.000 0.997 39 K CB 0.335 32.178 32.500 -1.095 0.000 0.807 39 K HN 0.417 nan 8.250 nan 0.000 0.497 40 Y N -0.523 119.788 120.300 0.020 0.000 2.716 40 Y HA 0.356 4.905 4.550 -0.002 0.000 0.260 40 Y C 0.850 176.735 175.900 -0.026 0.000 1.141 40 Y CA -1.069 57.035 58.100 0.006 0.000 1.168 40 Y CB 0.303 38.790 38.460 0.045 0.000 1.189 40 Y HN -0.071 nan 8.280 nan 0.000 0.549 41 G N 0.460 109.287 108.800 0.045 0.000 2.574 41 G HA2 0.558 4.517 3.960 -0.002 0.000 0.248 41 G HA3 0.558 4.517 3.960 -0.002 0.000 0.248 41 G C -0.121 174.771 174.900 -0.013 0.000 1.422 41 G CA -0.345 44.764 45.100 0.014 0.000 1.051 41 G HN 0.341 nan 8.290 nan 0.000 0.560 42 A N -1.605 121.201 122.820 -0.023 0.000 2.483 42 A HA 0.476 4.795 4.320 -0.002 0.000 0.238 42 A C 1.193 178.758 177.584 -0.032 0.000 1.070 42 A CA 0.984 52.996 52.037 -0.041 0.000 0.770 42 A CB 0.636 19.617 19.000 -0.030 0.000 1.008 42 A HN 0.773 nan 8.150 nan 0.000 0.497 43 T N 0.754 115.282 114.554 -0.043 0.000 2.999 43 T HA 0.087 4.436 4.350 -0.002 0.000 0.247 43 T C 0.528 175.216 174.700 -0.020 0.000 1.012 43 T CA 0.082 62.162 62.100 -0.034 0.000 1.048 43 T CB -0.352 68.487 68.868 -0.048 0.000 1.020 43 T HN 0.662 nan 8.240 nan 0.000 0.478 44 N N 3.634 122.323 118.700 -0.019 0.000 2.514 44 N HA 0.166 4.905 4.740 -0.002 0.000 0.277 44 N C -0.336 175.190 175.510 0.028 0.000 1.126 44 N CA -0.131 52.922 53.050 0.005 0.000 0.978 44 N CB 1.005 39.498 38.487 0.010 0.000 1.106 44 N HN 0.642 nan 8.380 nan 0.000 0.461 45 E N 1.045 121.267 120.200 0.037 0.000 1.963 45 E HA 0.423 4.772 4.350 -0.002 0.000 0.274 45 E C 0.578 177.223 176.600 0.076 0.000 1.061 45 E CA -0.830 55.602 56.400 0.054 0.000 0.847 45 E CB -0.145 29.581 29.700 0.043 0.000 1.083 45 E HN 0.667 nan 8.360 nan 0.000 0.402 46 G N 3.857 112.721 108.800 0.107 0.000 2.645 46 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.246 46 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.246 46 G C -0.624 174.358 174.900 0.137 0.000 1.322 46 G CA -0.262 44.921 45.100 0.139 0.000 0.898 46 G HN 0.613 nan 8.290 nan 0.000 0.573 47 K N 0.550 121.040 120.400 0.149 0.000 2.326 47 K HA 0.337 4.656 4.320 -0.002 0.000 0.275 47 K C 0.967 177.624 176.600 0.095 0.000 1.018 47 K CA -0.290 56.083 56.287 0.143 0.000 0.962 47 K CB 0.701 33.296 32.500 0.158 0.000 0.953 47 K HN 0.499 nan 8.250 nan 0.000 0.475 48 R N 1.835 122.379 120.500 0.074 0.000 2.537 48 R HA -0.034 4.305 4.340 -0.002 0.000 0.280 48 R C 0.593 176.924 176.300 0.051 0.000 1.058 48 R CA 0.237 56.364 56.100 0.045 0.000 1.057 48 R CB 0.479 30.789 30.300 0.016 0.000 0.973 48 R HN 0.523 nan 8.270 nan 0.000 0.438 49 Q N 1.497 121.324 119.800 0.044 0.000 2.118 49 Q HA 0.024 4.363 4.340 -0.002 0.000 0.219 49 Q C -0.522 175.498 176.000 0.035 0.000 0.794 49 Q CA 0.049 55.880 55.803 0.046 0.000 1.035 49 Q CB 0.600 29.368 28.738 0.050 0.000 1.177 49 Q HN 0.717 nan 8.270 nan 0.000 0.478 50 D N 1.010 121.425 120.400 0.025 0.000 2.400 50 D HA 0.001 4.640 4.640 -0.002 0.000 0.238 50 D C -1.600 174.713 176.300 0.022 0.000 1.157 50 D CA -1.096 52.915 54.000 0.019 0.000 0.889 50 D CB 1.563 42.369 40.800 0.009 0.000 1.199 50 D HN -0.134 nan 8.370 nan 0.000 0.436 51 P HA -0.192 nan 4.420 nan 0.000 0.216 51 P C 1.262 178.578 177.300 0.025 0.000 1.150 51 P CA 1.749 64.863 63.100 0.023 0.000 0.843 51 P CB -0.041 31.669 31.700 0.018 0.000 0.787 52 A N -0.794 122.037 122.820 0.019 0.000 1.930 52 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 52 A C 2.312 179.918 177.584 0.037 0.000 1.175 52 A CA 1.957 54.006 52.037 0.021 0.000 0.627 52 A CB -1.245 17.758 19.000 0.005 0.000 0.815 52 A HN 0.108 nan 8.150 nan 0.000 0.443 53 M N -0.226 119.386 119.600 0.021 0.000 2.132 53 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 53 M C 2.147 178.497 176.300 0.082 0.000 1.065 53 M CA 1.689 57.002 55.300 0.020 0.000 1.122 53 M CB -0.539 32.056 32.600 -0.008 0.000 1.365 53 M HN 0.502 nan 8.290 nan 0.000 0.411 54 Q N -0.469 119.370 119.800 0.066 0.000 2.112 54 Q HA -0.272 4.067 4.340 -0.002 0.000 0.206 54 Q C 2.102 178.145 176.000 0.072 0.000 0.987 54 Q CA 1.805 57.651 55.803 0.072 0.000 0.858 54 Q CB -0.357 28.414 28.738 0.055 0.000 0.905 54 Q HN 0.348 nan 8.270 nan 0.000 0.420 55 K N 0.919 121.356 120.400 0.062 0.000 2.032 55 K HA -0.180 4.139 4.320 -0.002 0.000 0.209 55 K C 1.618 178.239 176.600 0.035 0.000 1.048 55 K CA 1.358 57.669 56.287 0.041 0.000 0.927 55 K CB -0.660 31.858 32.500 0.030 0.000 0.712 55 K HN 0.182 nan 8.250 nan 0.000 0.441 56 F N 1.133 121.016 119.950 -0.112 0.000 2.091 56 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 56 F C 2.427 178.101 175.800 -0.210 0.000 1.103 56 F CA 2.097 59.973 58.000 -0.207 0.000 1.228 56 F CB -0.188 38.685 39.000 -0.211 0.000 0.984 56 F HN 0.040 nan 8.300 nan 0.000 0.477 57 R N 0.342 120.966 120.500 0.206 0.000 2.062 57 R HA -0.154 4.185 4.340 -0.002 0.000 0.231 57 R C 1.895 178.209 176.300 0.024 0.000 1.136 57 R CA 1.984 58.156 56.100 0.120 0.000 0.948 57 R CB -0.607 29.781 30.300 0.147 0.000 0.845 57 R HN 0.233 nan 8.270 nan 0.000 0.430 58 D N 0.563 120.987 120.400 0.042 0.000 2.221 58 D HA -0.141 4.498 4.640 -0.002 0.000 0.204 58 D C 1.482 177.821 176.300 0.064 0.000 0.982 58 D CA 0.789 54.823 54.000 0.055 0.000 0.857 58 D CB -0.383 40.449 40.800 0.054 0.000 0.934 58 D HN 0.244 nan 8.370 nan 0.000 0.475 59 N N 0.611 119.309 118.700 -0.005 0.000 2.069 59 N HA -0.161 4.578 4.740 -0.002 0.000 0.191 59 N C 1.154 176.766 175.510 0.171 0.000 1.031 59 N CA 0.860 53.926 53.050 0.027 0.000 0.852 59 N CB 0.076 38.484 38.487 -0.132 0.000 1.018 59 N HN 0.044 nan 8.380 nan 0.000 0.423 60 R N -1.671 118.875 120.500 0.078 0.000 2.351 60 R HA -0.228 4.111 4.340 -0.002 0.000 0.152 60 R C 0.172 176.545 176.300 0.122 0.000 0.888 60 R CA 1.197 57.343 56.100 0.076 0.000 1.886 60 R CB -1.796 28.542 30.300 0.063 0.000 0.907 60 R HN 0.379 nan 8.270 nan 0.000 0.665 61 L N 0.940 122.266 121.223 0.172 0.000 2.305 61 L HA 0.723 5.062 4.340 -0.002 0.000 0.284 61 L C 0.261 177.004 176.870 -0.212 0.000 1.013 61 L CA 0.275 55.130 54.840 0.025 0.000 0.819 61 L CB 1.672 43.770 42.059 0.065 0.000 1.227 61 L HN 0.341 nan 8.230 nan 0.000 0.417 62 G N 3.167 111.628 108.800 -0.565 0.000 2.630 62 G HA2 0.822 4.781 3.960 -0.002 0.000 0.296 62 G HA3 0.822 4.781 3.960 -0.002 0.000 0.296 62 G C -1.738 172.864 174.900 -0.497 0.000 1.285 62 G CA -0.377 44.058 45.100 -1.107 0.000 0.958 62 G HN 0.937 nan 8.290 nan 0.000 0.479 63 A N -0.176 122.384 122.820 -0.433 0.000 2.337 63 A HA 0.792 5.111 4.320 -0.002 0.000 0.329 63 A C -1.461 176.109 177.584 -0.023 0.000 1.146 63 A CA -0.649 51.356 52.037 -0.053 0.000 0.800 63 A CB 1.086 20.066 19.000 -0.033 0.000 1.220 63 A HN 0.613 nan 8.150 nan 0.000 0.472 64 F N 2.191 122.237 119.950 0.159 0.000 2.443 64 F HA 0.555 5.081 4.527 -0.002 0.000 0.335 64 F C -0.362 175.657 175.800 0.364 0.000 1.104 64 F CA -0.846 57.278 58.000 0.207 0.000 1.013 64 F CB 1.303 40.480 39.000 0.295 0.000 1.136 64 F HN 0.288 nan 8.300 nan 0.000 0.470 65 I N 4.999 125.984 120.570 0.692 0.000 2.382 65 I HA 0.167 4.337 4.170 -0.002 0.000 0.286 65 I C -0.880 175.548 176.117 0.519 0.000 1.002 65 I CA -0.635 61.019 61.300 0.589 0.000 1.135 65 I CB 1.189 39.519 38.000 0.550 0.000 1.288 65 I HN 0.537 nan 8.210 nan 0.000 0.448 66 H N 5.745 125.075 119.070 0.433 0.000 2.641 66 H HA 0.295 4.850 4.556 -0.002 0.000 0.295 66 H C -1.135 174.590 175.328 0.661 0.000 1.070 66 H CA 0.005 56.294 56.048 0.400 0.000 1.257 66 H CB 0.693 30.592 29.762 0.229 0.000 1.393 66 H HN 0.476 nan 8.280 nan 0.000 0.464 67 W N 3.494 125.069 121.300 0.459 0.000 2.830 67 W HA 0.594 5.254 4.660 -0.001 0.000 0.335 67 W C -0.498 176.104 176.519 0.138 0.000 1.043 67 W CA -0.730 56.839 57.345 0.374 0.000 1.239 67 W CB 1.625 31.355 29.460 0.451 0.000 1.378 67 W HN 0.685 nan 8.180 nan 0.000 0.456 68 G N 2.874 111.443 108.800 -0.384 0.000 2.554 68 G HA2 0.226 4.185 3.960 -0.002 0.000 0.306 68 G HA3 0.226 4.185 3.960 -0.002 0.000 0.306 68 G C -0.204 174.214 174.900 -0.803 0.000 1.320 68 G CA -0.774 43.867 45.100 -0.764 0.000 0.800 68 G HN 0.404 nan 8.290 nan 0.000 0.481 69 L N 0.006 120.825 121.223 -0.674 0.000 2.191 69 L HA -0.084 4.255 4.340 -0.002 0.000 0.212 69 L C 2.723 179.482 176.870 -0.184 0.000 1.103 69 L CA 1.467 56.013 54.840 -0.489 0.000 0.769 69 L CB -0.625 41.072 42.059 -0.602 0.000 0.908 69 L HN 0.716 nan 8.230 nan 0.000 0.438 70 Y N -0.935 119.561 120.300 0.326 0.000 2.384 70 Y HA -0.097 4.452 4.550 -0.002 0.000 0.289 70 Y C 2.483 178.605 175.900 0.371 0.000 1.152 70 Y CA 0.502 58.887 58.100 0.475 0.000 1.258 70 Y CB -1.318 37.434 38.460 0.487 0.000 0.979 70 Y HN 0.051 nan 8.280 nan 0.000 0.549 71 A N 1.066 124.087 122.820 0.335 0.000 2.019 71 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 71 A C 2.188 179.922 177.584 0.249 0.000 1.164 71 A CA 1.719 54.004 52.037 0.413 0.000 0.644 71 A CB -1.034 18.204 19.000 0.396 0.000 0.805 71 A HN 0.598 nan 8.150 nan 0.000 0.449 72 I N 0.249 120.901 120.570 0.137 0.000 2.162 72 I HA -0.111 4.058 4.170 -0.002 0.000 0.238 72 I C -0.150 176.038 176.117 0.118 0.000 1.076 72 I CA 1.227 62.557 61.300 0.050 0.000 1.353 72 I CB -0.949 37.024 38.000 -0.045 0.000 1.063 72 I HN 0.249 nan 8.210 nan 0.000 0.408 73 P HA -0.040 nan 4.420 nan 0.000 0.220 73 P C 1.014 178.494 177.300 0.300 0.000 1.152 73 P CA 1.386 64.650 63.100 0.274 0.000 0.812 73 P CB -0.130 31.866 31.700 0.494 0.000 0.792 74 G N 0.059 109.081 108.800 0.370 0.000 2.366 74 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.299 74 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.299 74 G C 0.900 175.800 174.900 0.000 0.000 1.020 74 G CA 0.578 45.886 45.100 0.346 0.000 1.026 74 G HN 0.696 nan 8.290 nan 0.000 0.512 75 G N -1.358 107.506 108.800 0.107 0.000 2.175 75 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.244 75 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.244 75 G C 0.074 175.123 174.900 0.249 0.000 0.982 75 G CA 1.055 46.151 45.100 -0.007 0.000 0.641 75 G HN 1.473 nan 8.290 nan 0.000 0.527 76 E N -0.298 120.086 120.200 0.307 0.000 2.176 76 E HA 0.526 4.876 4.350 -0.002 0.000 0.267 76 E C -1.055 175.862 176.600 0.528 0.000 0.893 76 E CA -1.248 55.379 56.400 0.377 0.000 0.761 76 E CB 0.974 30.800 29.700 0.210 0.000 1.133 76 E HN 0.256 nan 8.360 nan 0.000 0.409 77 W N 5.472 126.983 121.300 0.351 0.000 2.781 77 W HA 0.265 4.924 4.660 -0.002 0.000 0.333 77 W C -0.660 176.012 176.519 0.254 0.000 1.047 77 W CA -0.556 56.962 57.345 0.287 0.000 1.236 77 W CB 0.993 30.626 29.460 0.289 0.000 1.394 77 W HN 0.814 nan 8.180 nan 0.000 0.466 78 N N 3.479 122.043 118.700 -0.227 0.000 2.714 78 N HA -0.233 4.506 4.740 -0.002 0.000 0.252 78 N C 0.793 176.324 175.510 0.035 0.000 1.014 78 N CA 0.981 53.956 53.050 -0.125 0.000 0.735 78 N CB -1.056 37.408 38.487 -0.038 0.000 0.924 78 N HN 0.888 nan 8.380 nan 0.000 0.540 79 G N -0.393 108.424 108.800 0.028 0.000 2.179 79 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.260 79 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.260 79 G C -0.027 174.913 174.900 0.068 0.000 0.977 79 G CA 0.840 45.965 45.100 0.041 0.000 0.641 79 G HN 0.603 nan 8.290 nan 0.000 0.533 80 K N 0.402 120.878 120.400 0.127 0.000 2.323 80 K HA 0.637 4.956 4.320 -0.002 0.000 0.259 80 K C -0.164 176.487 176.600 0.086 0.000 0.947 80 K CA -0.765 55.544 56.287 0.035 0.000 0.819 80 K CB 1.872 34.348 32.500 -0.040 0.000 1.109 80 K HN 0.029 nan 8.250 nan 0.000 0.429 81 V N 5.304 125.229 119.914 0.018 0.000 2.432 81 V HA 0.266 4.385 4.120 -0.002 0.000 0.275 81 V C -0.827 175.301 176.094 0.056 0.000 1.043 81 V CA -0.486 61.898 62.300 0.140 0.000 0.925 81 V CB 0.435 32.346 31.823 0.146 0.000 0.985 81 V HN 0.643 nan 8.190 nan 0.000 0.466 82 Y N 2.297 122.742 120.300 0.242 0.000 2.330 82 Y HA 0.486 5.035 4.550 -0.002 0.000 0.336 82 Y C 1.408 177.435 175.900 0.211 0.000 1.036 82 Y CA -0.113 58.102 58.100 0.192 0.000 1.125 82 Y CB 1.868 40.480 38.460 0.253 0.000 1.194 82 Y HN 0.685 nan 8.280 nan 0.000 0.469 83 G N 2.045 110.921 108.800 0.126 0.000 2.448 83 G HA2 0.007 3.966 3.960 -0.002 0.000 0.218 83 G HA3 0.007 3.966 3.960 -0.002 0.000 0.218 83 G C 0.892 175.747 174.900 -0.076 0.000 1.135 83 G CA 0.413 45.517 45.100 0.006 0.000 0.784 83 G HN 0.874 nan 8.290 nan 0.000 0.543 84 G N -0.035 108.611 108.800 -0.256 0.000 2.699 84 G HA2 0.460 4.419 3.960 -0.002 0.000 0.246 84 G HA3 0.460 4.419 3.960 -0.002 0.000 0.246 84 G C 0.517 175.580 174.900 0.270 0.000 1.219 84 G CA 0.132 44.995 45.100 -0.395 0.000 0.866 84 G HN 0.650 nan 8.290 nan 0.000 0.572 85 A N -0.064 123.042 122.820 0.477 0.000 2.567 85 A HA 0.434 4.753 4.320 -0.002 0.000 0.240 85 A C 1.834 179.842 177.584 0.706 0.000 1.053 85 A CA 0.792 53.156 52.037 0.545 0.000 0.755 85 A CB 0.006 19.320 19.000 0.525 0.000 0.978 85 A HN 1.783 nan 8.150 nan 0.000 0.507 86 A N 2.127 125.271 122.820 0.539 0.000 1.972 86 A HA -0.123 4.197 4.320 -0.002 0.000 0.219 86 A C 1.862 179.640 177.584 0.324 0.000 1.169 86 A CA 1.656 53.982 52.037 0.483 0.000 0.635 86 A CB -0.301 18.956 19.000 0.429 0.000 0.810 86 A HN 0.958 nan 8.150 nan 0.000 0.446 87 E N -1.629 118.624 120.200 0.087 0.000 2.482 87 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 87 E C 0.631 177.149 176.600 -0.137 0.000 1.047 87 E CA 0.402 56.541 56.400 -0.436 0.000 0.869 87 E CB -0.359 28.636 29.700 -1.176 0.000 0.836 87 E HN 0.798 nan 8.360 nan 0.000 0.520 88 W N 0.696 121.934 121.300 -0.104 0.000 3.123 88 W HA 0.276 4.935 4.660 -0.002 0.000 0.383 88 W C 1.431 177.403 176.519 -0.912 0.000 1.102 88 W CA -0.615 56.481 57.345 -0.414 0.000 1.865 88 W CB 0.162 29.236 29.460 -0.643 0.000 1.111 88 W HN 0.070 nan 8.180 nan 0.000 0.621 89 L N 1.537 122.598 121.223 -0.271 0.000 2.127 89 L HA -0.187 4.152 4.340 -0.002 0.000 0.211 89 L C 2.473 178.957 176.870 -0.642 0.000 1.089 89 L CA 1.943 56.644 54.840 -0.232 0.000 0.757 89 L CB -0.545 41.633 42.059 0.199 0.000 0.899 89 L HN -0.008 nan 8.230 nan 0.000 0.434 90 K N -1.403 118.332 120.400 -1.107 0.000 2.103 90 K HA -0.207 4.112 4.320 -0.002 0.000 0.207 90 K C 2.302 178.368 176.600 -0.890 0.000 1.048 90 K CA 1.615 57.177 56.287 -1.209 0.000 0.930 90 K CB -0.203 31.363 32.500 -1.558 0.000 0.716 90 K HN 0.432 nan 8.250 nan 0.000 0.444 91 S N -0.293 114.857 115.700 -0.917 0.000 2.357 91 S HA -0.093 4.376 4.470 -0.002 0.000 0.221 91 S C 1.651 176.036 174.600 -0.359 0.000 1.031 91 S CA 0.942 58.721 58.200 -0.701 0.000 0.982 91 S CB -0.345 62.484 63.200 -0.618 0.000 0.853 91 S HN 0.546 nan 8.310 nan 0.000 0.458 92 W N 1.338 122.512 121.300 -0.211 0.000 2.358 92 W HA 0.078 4.737 4.660 -0.002 0.000 0.303 92 W C 2.418 178.673 176.519 -0.440 0.000 1.208 92 W CA 0.296 57.494 57.345 -0.246 0.000 1.274 92 W CB -0.274 29.027 29.460 -0.267 0.000 1.138 92 W HN 0.341 nan 8.180 nan 0.000 0.515 93 A N 0.351 122.908 122.820 -0.438 0.000 2.337 93 A HA 0.101 4.420 4.320 -0.002 0.000 0.227 93 A C 0.725 178.191 177.584 -0.198 0.000 1.259 93 A CA 0.064 51.872 52.037 -0.381 0.000 0.870 93 A CB -0.480 18.245 19.000 -0.459 0.000 0.927 93 A HN 0.121 nan 8.150 nan 0.000 0.497 94 K N -0.555 119.716 120.400 -0.214 0.000 3.311 94 K HA -0.141 4.178 4.320 -0.002 0.000 0.270 94 K C -0.422 176.063 176.600 -0.192 0.000 0.927 94 K CA 0.686 56.863 56.287 -0.182 0.000 0.706 94 K CB -2.865 29.598 32.500 -0.062 0.000 1.418 94 K HN 0.295 nan 8.250 nan 0.000 0.459 95 V N 1.309 121.025 119.914 -0.329 0.000 2.406 95 V HA 0.187 4.306 4.120 -0.002 0.000 0.272 95 V C -1.586 174.405 176.094 -0.173 0.000 1.043 95 V CA -1.666 60.482 62.300 -0.254 0.000 0.915 95 V CB 1.149 32.692 31.823 -0.466 0.000 0.988 95 V HN 0.145 nan 8.190 nan 0.000 0.466 96 P HA 0.156 nan 4.420 nan 0.000 0.269 96 P C 0.731 178.032 177.300 0.002 0.000 1.215 96 P CA -0.011 63.066 63.100 -0.037 0.000 0.780 96 P CB 0.772 32.481 31.700 0.015 0.000 0.898 97 A N 2.881 125.691 122.820 -0.017 0.000 1.903 97 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 97 A C 1.681 179.288 177.584 0.038 0.000 1.191 97 A CA 2.575 54.617 52.037 0.008 0.000 0.638 97 A CB -1.638 17.352 19.000 -0.017 0.000 0.823 97 A HN 0.689 nan 8.150 nan 0.000 0.451 98 D N -0.454 119.974 120.400 0.047 0.000 2.117 98 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 98 D C 1.673 178.023 176.300 0.084 0.000 0.982 98 D CA 1.464 55.502 54.000 0.064 0.000 0.828 98 D CB -0.685 40.162 40.800 0.078 0.000 0.967 98 D HN 0.652 nan 8.370 nan 0.000 0.464 99 E N -0.374 119.896 120.200 0.116 0.000 2.038 99 E HA -0.166 4.183 4.350 -0.002 0.000 0.195 99 E C 1.826 178.545 176.600 0.198 0.000 1.000 99 E CA 0.860 57.364 56.400 0.174 0.000 0.803 99 E CB -0.376 29.466 29.700 0.237 0.000 0.750 99 E HN 0.462 nan 8.360 nan 0.000 0.448 100 W N 1.517 122.806 121.300 -0.018 0.000 2.333 100 W HA -0.204 4.455 4.660 -0.002 0.000 0.316 100 W C 1.755 178.242 176.519 -0.053 0.000 1.215 100 W CA 1.241 58.540 57.345 -0.077 0.000 1.278 100 W CB -0.278 29.073 29.460 -0.181 0.000 1.154 100 W HN 0.068 nan 8.180 nan 0.000 0.486 101 L N 0.819 122.039 121.223 -0.005 0.000 2.362 101 L HA -0.166 4.173 4.340 -0.002 0.000 0.219 101 L C 2.446 179.239 176.870 -0.128 0.000 1.134 101 L CA 0.967 55.719 54.840 -0.148 0.000 0.807 101 L CB -0.799 41.094 42.059 -0.277 0.000 0.927 101 L HN -0.090 nan 8.230 nan 0.000 0.447 102 K N 0.584 120.947 120.400 -0.063 0.000 2.281 102 K HA -0.165 4.154 4.320 -0.002 0.000 0.203 102 K C 1.960 178.490 176.600 -0.117 0.000 1.046 102 K CA 0.895 57.157 56.287 -0.043 0.000 0.938 102 K CB -0.094 32.413 32.500 0.012 0.000 0.737 102 K HN 0.322 nan 8.250 nan 0.000 0.458 103 L N 0.231 121.311 121.223 -0.238 0.000 2.261 103 L HA -0.229 4.110 4.340 -0.002 0.000 0.216 103 L C 2.233 178.940 176.870 -0.272 0.000 1.114 103 L CA 0.961 55.623 54.840 -0.297 0.000 0.777 103 L CB -0.347 41.393 42.059 -0.532 0.000 0.910 103 L HN 0.311 nan 8.230 nan 0.000 0.440 104 M N -0.534 118.887 119.600 -0.298 0.000 2.144 104 M HA -0.253 4.226 4.480 -0.002 0.000 0.260 104 M C 1.496 177.754 176.300 -0.069 0.000 1.067 104 M CA 1.590 56.738 55.300 -0.254 0.000 1.095 104 M CB -0.454 32.048 32.600 -0.164 0.000 1.365 104 M HN 0.183 nan 8.290 nan 0.000 0.406 105 D N 0.085 120.454 120.400 -0.052 0.000 2.309 105 D HA -0.133 4.506 4.640 -0.002 0.000 0.212 105 D C 1.451 177.744 176.300 -0.012 0.000 0.968 105 D CA 1.059 55.050 54.000 -0.015 0.000 0.882 105 D CB -0.157 40.632 40.800 -0.019 0.000 0.918 105 D HN 0.552 nan 8.370 nan 0.000 0.503 106 Q N -1.056 118.724 119.800 -0.033 0.000 2.247 106 Q HA 0.033 4.372 4.340 -0.002 0.000 0.211 106 Q C 0.289 176.271 176.000 -0.030 0.000 0.861 106 Q CA -0.370 55.407 55.803 -0.042 0.000 0.949 106 Q CB 0.713 29.405 28.738 -0.076 0.000 1.115 106 Q HN 0.328 nan 8.270 nan 0.000 0.507 107 W N 2.319 123.499 121.300 -0.199 0.000 2.507 107 W HA 0.253 4.912 4.660 -0.002 0.000 0.334 107 W C -0.713 175.717 176.519 -0.147 0.000 1.165 107 W CA 0.075 57.273 57.345 -0.246 0.000 1.460 107 W CB 0.336 29.587 29.460 -0.348 0.000 1.404 107 W HN -0.011 nan 8.180 nan 0.000 0.435 108 N N 7.701 126.095 118.700 -0.509 0.000 2.697 108 N HA 0.162 4.902 4.740 -0.002 0.000 0.253 108 N C -2.730 172.488 175.510 -0.487 0.000 1.604 108 N CA -1.323 51.529 53.050 -0.330 0.000 0.772 108 N CB 0.943 39.378 38.487 -0.087 0.000 1.267 108 N HN 0.099 nan 8.380 nan 0.000 0.510 109 P HA 0.083 nan 4.420 nan 0.000 0.237 109 P C 0.854 177.934 177.300 -0.366 0.000 1.788 109 P CA -0.048 62.662 63.100 -0.649 0.000 1.061 109 P CB 0.173 31.435 31.700 -0.729 0.000 1.967 110 T N 1.095 115.571 114.554 -0.131 0.000 2.929 110 T HA -0.092 4.257 4.350 -0.002 0.000 0.271 110 T C 1.351 176.110 174.700 0.099 0.000 1.085 110 T CA 1.228 63.372 62.100 0.073 0.000 1.125 110 T CB -0.247 68.656 68.868 0.059 0.000 0.874 110 T HN 0.096 nan 8.240 nan 0.000 0.494 111 K N 0.611 121.046 120.400 0.058 0.000 2.404 111 K HA 0.150 4.469 4.320 -0.002 0.000 0.194 111 K C 0.416 177.093 176.600 0.129 0.000 1.023 111 K CA -0.326 56.008 56.287 0.078 0.000 1.094 111 K CB -0.353 32.173 32.500 0.044 0.000 0.841 111 K HN 0.480 nan 8.250 nan 0.000 0.523 112 F N 3.132 123.084 119.950 0.003 0.000 2.578 112 F HA -0.016 4.510 4.527 -0.001 0.000 0.376 112 F C -0.057 175.730 175.800 -0.023 0.000 1.085 112 F CA -0.005 57.979 58.000 -0.027 0.000 1.260 112 F CB 0.461 39.398 39.000 -0.105 0.000 1.095 112 F HN -0.082 nan 8.300 nan 0.000 0.573 113 D N 5.051 124.904 120.400 -0.911 0.000 2.478 113 D HA 0.308 4.947 4.640 -0.002 0.000 0.240 113 D C 0.353 176.039 176.300 -1.024 0.000 1.364 113 D CA 0.048 53.616 54.000 -0.719 0.000 0.987 113 D CB 1.576 42.236 40.800 -0.234 0.000 1.328 113 D HN 0.675 nan 8.370 nan 0.000 0.584 114 A N 4.330 126.445 122.820 -1.176 0.000 1.940 114 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 114 A C 1.908 179.248 177.584 -0.407 0.000 1.176 114 A CA 1.341 52.870 52.037 -0.847 0.000 0.631 114 A CB -0.176 18.579 19.000 -0.408 0.000 0.814 114 A HN 0.590 nan 8.150 nan 0.000 0.446 115 K N -0.521 119.718 120.400 -0.268 0.000 2.103 115 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 115 K C 2.196 178.746 176.600 -0.084 0.000 1.048 115 K CA 1.694 57.897 56.287 -0.141 0.000 0.930 115 K CB -0.133 32.309 32.500 -0.097 0.000 0.716 115 K HN 0.517 nan 8.250 nan 0.000 0.444 116 K N -0.093 120.267 120.400 -0.066 0.000 2.057 116 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 116 K C 1.770 178.431 176.600 0.101 0.000 1.050 116 K CA 1.262 57.561 56.287 0.021 0.000 0.935 116 K CB -0.036 32.498 32.500 0.058 0.000 0.715 116 K HN 0.121 nan 8.250 nan 0.000 0.439 117 W N 0.673 121.864 121.300 -0.183 0.000 2.358 117 W HA -0.072 4.587 4.660 -0.001 0.000 0.303 117 W C 2.361 178.820 176.519 -0.100 0.000 1.208 117 W CA 1.290 58.572 57.345 -0.106 0.000 1.274 117 W CB -0.937 28.484 29.460 -0.064 0.000 1.138 117 W HN 0.210 nan 8.180 nan 0.000 0.515 118 A N -0.081 122.771 122.820 0.054 0.000 1.930 118 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 118 A C 2.032 179.663 177.584 0.079 0.000 1.175 118 A CA 1.656 53.743 52.037 0.083 0.000 0.627 118 A CB -0.613 18.344 19.000 -0.071 0.000 0.815 118 A HN 0.262 nan 8.150 nan 0.000 0.443 119 K N -1.131 119.275 120.400 0.011 0.000 2.057 119 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 119 K C 2.154 178.719 176.600 -0.058 0.000 1.049 119 K CA 1.630 57.906 56.287 -0.018 0.000 0.931 119 K CB -0.258 32.224 32.500 -0.029 0.000 0.714 119 K HN 0.622 nan 8.250 nan 0.000 0.440 120 M N 0.433 119.964 119.600 -0.116 0.000 2.067 120 M HA -0.204 4.275 4.480 -0.002 0.000 0.260 120 M C 2.163 178.328 176.300 -0.225 0.000 1.069 120 M CA 1.864 57.015 55.300 -0.248 0.000 1.117 120 M CB -0.163 32.130 32.600 -0.511 0.000 1.334 120 M HN 0.166 nan 8.290 nan 0.000 0.407 121 A N 0.489 123.213 122.820 -0.159 0.000 1.883 121 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 121 A C 2.205 179.753 177.584 -0.059 0.000 1.186 121 A CA 2.160 54.128 52.037 -0.115 0.000 0.624 121 A CB -0.909 18.092 19.000 0.001 0.000 0.822 121 A HN 0.586 nan 8.150 nan 0.000 0.444 122 K N -0.413 119.980 120.400 -0.013 0.000 2.097 122 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 122 K C 1.892 178.482 176.600 -0.017 0.000 1.049 122 K CA 1.703 57.984 56.287 -0.009 0.000 0.933 122 K CB -0.152 32.351 32.500 0.004 0.000 0.717 122 K HN 0.669 nan 8.250 nan 0.000 0.442 123 E N 0.205 120.386 120.200 -0.032 0.000 2.158 123 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 123 E C 1.896 178.492 176.600 -0.007 0.000 0.982 123 E CA 0.787 57.173 56.400 -0.024 0.000 0.823 123 E CB -0.031 29.645 29.700 -0.041 0.000 0.766 123 E HN 0.300 nan 8.360 nan 0.000 0.468 124 M N -0.368 119.215 119.600 -0.028 0.000 2.358 124 M HA -0.085 4.394 4.480 -0.002 0.000 0.264 124 M C 1.076 177.416 176.300 0.067 0.000 1.064 124 M CA 1.811 57.117 55.300 0.009 0.000 1.093 124 M CB 0.142 32.720 32.600 -0.036 0.000 1.401 124 M HN 0.248 nan 8.290 nan 0.000 0.440 125 G N 0.852 109.691 108.800 0.065 0.000 2.141 125 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.242 125 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.242 125 G C 0.182 175.177 174.900 0.159 0.000 0.982 125 G CA 0.456 45.645 45.100 0.148 0.000 0.662 125 G HN 0.721 nan 8.290 nan 0.000 0.527 126 T N -1.476 113.103 114.554 0.041 0.000 2.901 126 T HA 0.575 4.924 4.350 -0.002 0.000 0.301 126 T C 1.140 175.817 174.700 -0.038 0.000 1.012 126 T CA 0.177 62.261 62.100 -0.027 0.000 1.135 126 T CB 1.735 70.515 68.868 -0.145 0.000 0.936 126 T HN 0.035 nan 8.240 nan 0.000 0.539 127 K N 1.534 121.929 120.400 -0.008 0.000 2.361 127 K HA 0.164 4.483 4.320 -0.002 0.000 0.194 127 K C -0.016 176.606 176.600 0.036 0.000 1.032 127 K CA 0.358 56.644 56.287 -0.002 0.000 1.048 127 K CB 0.004 32.519 32.500 0.024 0.000 0.842 127 K HN 0.930 nan 8.250 nan 0.000 0.526 128 Y N -3.371 116.765 120.300 -0.274 0.000 2.609 128 Y HA 0.614 5.163 4.550 -0.002 0.000 0.336 128 Y C -0.994 174.627 175.900 -0.464 0.000 1.129 128 Y CA -1.534 56.313 58.100 -0.422 0.000 1.040 128 Y CB 1.248 39.310 38.460 -0.663 0.000 1.310 128 Y HN -0.337 nan 8.280 nan 0.000 0.460 129 V N 2.369 121.990 119.914 -0.488 0.000 2.638 129 V HA 0.421 4.541 4.120 -0.002 0.000 0.306 129 V C -0.946 174.960 176.094 -0.312 0.000 1.052 129 V CA -1.278 60.714 62.300 -0.513 0.000 0.885 129 V CB 1.863 33.229 31.823 -0.761 0.000 0.999 129 V HN 0.739 nan 8.190 nan 0.000 0.424 130 K N 5.479 125.696 120.400 -0.305 0.000 2.240 130 K HA 0.707 5.026 4.320 -0.002 0.000 0.271 130 K C -1.116 175.518 176.600 0.057 0.000 1.018 130 K CA -0.380 55.791 56.287 -0.193 0.000 0.874 130 K CB 1.932 34.015 32.500 -0.696 0.000 1.098 130 K HN 0.523 nan 8.250 nan 0.000 0.458 131 I N 2.079 122.798 120.570 0.249 0.000 2.404 131 I HA 0.094 4.263 4.170 -0.002 0.000 0.293 131 I C 0.543 176.856 176.117 0.326 0.000 0.992 131 I CA -0.965 60.536 61.300 0.335 0.000 1.149 131 I CB 1.957 40.167 38.000 0.350 0.000 1.315 131 I HN 0.598 nan 8.210 nan 0.000 0.446 132 T N 0.450 115.142 114.554 0.229 0.000 2.771 132 T HA 0.011 4.360 4.350 -0.002 0.000 0.277 132 T C 1.339 176.158 174.700 0.199 0.000 0.919 132 T CA -0.186 61.990 62.100 0.128 0.000 1.163 132 T CB 0.045 68.860 68.868 -0.088 0.000 0.876 132 T HN 0.872 nan 8.240 nan 0.000 0.545 133 T N 0.273 114.944 114.554 0.196 0.000 2.821 133 T HA 0.004 4.353 4.350 -0.002 0.000 0.267 133 T C 0.565 175.416 174.700 0.252 0.000 1.046 133 T CA 0.558 62.712 62.100 0.090 0.000 1.139 133 T CB -0.107 68.648 68.868 -0.188 0.000 0.871 133 T HN 0.721 nan 8.240 nan 0.000 0.454 134 K N 0.050 120.566 120.400 0.193 0.000 2.575 134 K HA 0.220 4.539 4.320 -0.002 0.000 0.255 134 K C -1.459 175.197 176.600 0.093 0.000 0.953 134 K CA -0.763 55.565 56.287 0.068 0.000 0.840 134 K CB 1.484 33.937 32.500 -0.078 0.000 1.303 134 K HN 0.309 nan 8.250 nan 0.000 0.438 135 H N 1.810 120.891 119.070 0.019 0.000 2.645 135 H HA 0.228 4.783 4.556 -0.002 0.000 0.308 135 H C 0.768 175.955 175.328 -0.235 0.000 1.495 135 H CA -0.034 55.981 56.048 -0.056 0.000 1.518 135 H CB 1.014 30.758 29.762 -0.031 0.000 1.752 135 H HN 0.718 nan 8.280 nan 0.000 0.797 136 H N 0.496 119.181 119.070 -0.642 0.000 2.390 136 H HA -0.175 4.380 4.556 -0.002 0.000 0.298 136 H C 1.924 176.671 175.328 -0.968 0.000 1.106 136 H CA 1.704 57.040 56.048 -1.186 0.000 1.297 136 H CB -0.307 28.147 29.762 -2.180 0.000 1.375 136 H HN 0.685 nan 8.280 nan 0.000 0.509 137 E N -0.010 120.013 120.200 -0.294 0.000 2.160 137 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 137 E C 1.625 178.269 176.600 0.074 0.000 0.991 137 E CA 1.096 57.534 56.400 0.064 0.000 0.810 137 E CB -0.184 29.726 29.700 0.350 0.000 0.742 137 E HN 0.473 nan 8.360 nan 0.000 0.466 138 G N 0.776 109.589 108.800 0.021 0.000 2.194 138 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.236 138 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.236 138 G C -0.034 174.919 174.900 0.088 0.000 0.987 138 G CA -0.026 45.097 45.100 0.039 0.000 0.635 138 G HN 0.389 nan 8.290 nan 0.000 0.520 139 F N 3.306 123.225 119.950 -0.051 0.000 2.506 139 F HA 0.527 5.053 4.527 -0.002 0.000 0.371 139 F C 0.881 176.562 175.800 -0.198 0.000 1.078 139 F CA -0.780 57.136 58.000 -0.139 0.000 1.195 139 F CB 0.208 39.068 39.000 -0.233 0.000 1.099 139 F HN 0.227 nan 8.300 nan 0.000 0.548 140 C N 7.940 126.730 119.300 -0.851 0.000 2.435 140 C HA 0.253 4.712 4.460 -0.002 0.000 0.375 140 C C 1.690 176.046 174.990 -1.058 0.000 1.281 140 C CA -0.838 57.657 59.018 -0.872 0.000 1.963 140 C CB 0.353 27.301 27.740 -1.320 0.000 2.490 140 C HN 0.924 nan 8.230 nan 0.000 0.557 141 L N 1.613 122.556 121.223 -0.467 0.000 2.599 141 L HA 0.111 4.450 4.340 -0.002 0.000 0.230 141 L C 0.383 177.211 176.870 -0.070 0.000 1.141 141 L CA 0.357 54.989 54.840 -0.346 0.000 0.877 141 L CB -0.339 41.663 42.059 -0.096 0.000 1.009 141 L HN 0.861 nan 8.230 nan 0.000 0.447 142 W N -0.667 120.473 121.300 -0.266 0.000 2.781 142 W HA 0.478 5.137 4.660 -0.002 0.000 0.345 142 W C -2.613 173.853 176.519 -0.088 0.000 1.085 142 W CA -2.447 54.840 57.345 -0.098 0.000 1.198 142 W CB 0.500 29.977 29.460 0.029 0.000 1.423 142 W HN -0.321 nan 8.180 nan 0.000 0.532 143 P HA 0.021 nan 4.420 nan 0.000 0.237 143 P C 0.074 177.205 177.300 -0.282 0.000 1.788 143 P CA 0.278 63.247 63.100 -0.218 0.000 1.061 143 P CB 0.589 32.262 31.700 -0.046 0.000 1.967 144 S N 1.923 117.215 115.700 -0.679 0.000 2.568 144 S HA 0.005 4.474 4.470 -0.002 0.000 0.282 144 S C 1.276 175.743 174.600 -0.222 0.000 1.338 144 S CA -0.221 57.725 58.200 -0.423 0.000 1.045 144 S CB 0.351 63.189 63.200 -0.603 0.000 0.873 144 S HN 0.331 nan 8.310 nan 0.000 0.516 145 K N 2.751 123.026 120.400 -0.208 0.000 2.444 145 K HA 0.067 4.386 4.320 -0.002 0.000 0.193 145 K C -0.044 176.221 176.600 -0.559 0.000 1.024 145 K CA 0.570 56.609 56.287 -0.413 0.000 1.077 145 K CB 0.047 32.233 32.500 -0.523 0.000 0.833 145 K HN 0.791 nan 8.250 nan 0.000 0.517 146 Y N -0.537 119.772 120.300 0.015 0.000 2.467 146 Y HA 0.181 4.730 4.550 -0.002 0.000 0.250 146 Y C 0.474 176.475 175.900 0.169 0.000 1.155 146 Y CA -0.123 58.036 58.100 0.098 0.000 1.249 146 Y CB 1.255 39.778 38.460 0.106 0.000 1.146 146 Y HN -0.117 nan 8.280 nan 0.000 0.524 147 T N -0.514 114.111 114.554 0.118 0.000 2.889 147 T HA 0.225 4.574 4.350 -0.002 0.000 0.315 147 T C 0.251 174.857 174.700 -0.155 0.000 1.291 147 T CA -0.795 61.325 62.100 0.034 0.000 1.028 147 T CB 1.290 70.272 68.868 0.191 0.000 1.235 147 T HN 0.240 nan 8.240 nan 0.000 0.491 148 K N 1.451 121.660 120.400 -0.320 0.000 2.418 148 K HA 0.060 4.379 4.320 -0.002 0.000 0.195 148 K C -0.365 176.047 176.600 -0.312 0.000 1.035 148 K CA 0.488 56.561 56.287 -0.357 0.000 1.003 148 K CB -0.147 32.102 32.500 -0.417 0.000 0.793 148 K HN 0.511 nan 8.250 nan 0.000 0.494 149 Y N 3.101 123.383 120.300 -0.030 0.000 2.667 149 Y HA 0.165 4.714 4.550 -0.002 0.000 0.340 149 Y C 0.356 176.201 175.900 -0.091 0.000 1.303 149 Y CA -0.367 57.746 58.100 0.021 0.000 1.769 149 Y CB -0.226 38.278 38.460 0.074 0.000 1.804 149 Y HN 0.143 nan 8.280 nan 0.000 0.451 150 T N -4.220 110.302 114.554 -0.054 0.000 2.841 150 T HA 0.355 4.704 4.350 -0.002 0.000 0.296 150 T C 0.948 175.503 174.700 -0.242 0.000 1.166 150 T CA -0.385 61.462 62.100 -0.422 0.000 1.007 150 T CB 0.898 69.490 68.868 -0.460 0.000 1.253 150 T HN 0.101 nan 8.240 nan 0.000 0.511 151 V N -0.101 119.528 119.914 -0.475 0.000 2.453 151 V HA -0.035 4.084 4.120 -0.002 0.000 0.252 151 V C 2.948 179.040 176.094 -0.004 0.000 1.068 151 V CA 2.076 64.276 62.300 -0.166 0.000 1.070 151 V CB -2.129 29.596 31.823 -0.164 0.000 0.664 151 V HN 1.074 nan 8.190 nan 0.000 0.461 152 A N 0.912 123.692 122.820 -0.068 0.000 1.972 152 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 152 A C 1.636 179.220 177.584 0.000 0.000 1.169 152 A CA 1.837 53.855 52.037 -0.032 0.000 0.635 152 A CB -0.696 18.262 19.000 -0.070 0.000 0.810 152 A HN 0.639 nan 8.150 nan 0.000 0.446 153 N N 0.870 119.573 118.700 0.006 0.000 2.714 153 N HA 0.128 4.867 4.740 -0.002 0.000 0.298 153 N C -0.295 175.253 175.510 0.064 0.000 1.298 153 N CA 0.742 53.806 53.050 0.022 0.000 1.007 153 N CB 0.313 38.797 38.487 -0.005 0.000 1.318 153 N HN 0.636 nan 8.380 nan 0.000 0.516 154 T N -4.282 110.334 114.554 0.105 0.000 2.901 154 T HA 0.446 4.795 4.350 -0.002 0.000 0.293 154 T C -2.199 172.594 174.700 0.156 0.000 1.084 154 T CA -1.801 60.394 62.100 0.159 0.000 1.008 154 T CB 2.583 71.643 68.868 0.320 0.000 1.170 154 T HN -0.304 nan 8.240 nan 0.000 0.509 155 P HA -0.074 nan 4.420 nan 0.000 0.217 155 P C 0.789 178.183 177.300 0.157 0.000 1.148 155 P CA 0.826 63.995 63.100 0.114 0.000 0.828 155 P CB -0.113 31.640 31.700 0.087 0.000 0.783 156 Y N 0.410 120.763 120.300 0.089 0.000 2.337 156 Y HA -0.118 4.431 4.550 -0.001 0.000 0.293 156 Y C 1.616 177.563 175.900 0.077 0.000 1.123 156 Y CA 1.437 59.578 58.100 0.068 0.000 1.201 156 Y CB -0.150 38.345 38.460 0.059 0.000 1.011 156 Y HN -0.196 nan 8.280 nan 0.000 0.545 157 K N -1.287 119.204 120.400 0.152 0.000 3.870 157 K HA -0.310 4.009 4.320 -0.002 0.000 0.370 157 K C 0.504 177.120 176.600 0.026 0.000 0.607 157 K CA 1.735 58.048 56.287 0.044 0.000 1.617 157 K CB -1.086 31.396 32.500 -0.030 0.000 1.221 157 K HN 0.201 nan 8.250 nan 0.000 0.485 158 R N 1.710 122.191 120.500 -0.032 0.000 2.694 158 R HA 0.015 4.354 4.340 -0.002 0.000 0.268 158 R C 0.075 176.431 176.300 0.094 0.000 1.061 158 R CA 0.002 56.099 56.100 -0.006 0.000 1.133 158 R CB 0.229 30.473 30.300 -0.094 0.000 1.020 158 R HN 0.097 nan 8.270 nan 0.000 0.475 159 D N 3.125 123.579 120.400 0.090 0.000 2.455 159 D HA -0.005 4.634 4.640 -0.002 0.000 0.234 159 D C 1.262 177.631 176.300 0.116 0.000 1.224 159 D CA -0.124 53.947 54.000 0.120 0.000 0.999 159 D CB 0.264 41.170 40.800 0.177 0.000 1.072 159 D HN 0.324 nan 8.370 nan 0.000 0.514 160 I N 3.077 123.685 120.570 0.063 0.000 2.118 160 I HA -0.274 3.895 4.170 -0.002 0.000 0.241 160 I C 2.192 178.339 176.117 0.050 0.000 1.070 160 I CA 0.718 62.002 61.300 -0.027 0.000 1.327 160 I CB -0.889 37.056 38.000 -0.093 0.000 1.034 160 I HN 0.415 nan 8.210 nan 0.000 0.405 161 L N 1.377 122.616 121.223 0.028 0.000 2.012 161 L HA -0.130 4.209 4.340 -0.002 0.000 0.210 161 L C 2.465 179.266 176.870 -0.115 0.000 1.073 161 L CA 2.388 57.183 54.840 -0.075 0.000 0.748 161 L CB -1.343 40.565 42.059 -0.252 0.000 0.891 161 L HN 0.257 nan 8.230 nan 0.000 0.431 162 G N -1.475 107.316 108.800 -0.016 0.000 2.440 162 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 162 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 162 G C 1.462 176.464 174.900 0.170 0.000 1.154 162 G CA 0.818 46.034 45.100 0.194 0.000 0.767 162 G HN 0.540 nan 8.290 nan 0.000 0.552 163 E N -0.092 120.201 120.200 0.155 0.000 2.072 163 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 163 E C 2.598 179.246 176.600 0.080 0.000 0.985 163 E CA 0.437 56.925 56.400 0.145 0.000 0.801 163 E CB -0.155 29.689 29.700 0.239 0.000 0.750 163 E HN 0.393 nan 8.360 nan 0.000 0.452 164 L N 0.455 121.736 121.223 0.097 0.000 2.017 164 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 164 L C 2.518 179.439 176.870 0.086 0.000 1.073 164 L CA 0.740 55.578 54.840 -0.004 0.000 0.745 164 L CB -0.484 41.690 42.059 0.191 0.000 0.894 164 L HN 0.051 nan 8.230 nan 0.000 0.432 165 V N 0.523 120.550 119.914 0.189 0.000 2.282 165 V HA -0.343 3.776 4.120 -0.002 0.000 0.249 165 V C 2.595 178.803 176.094 0.189 0.000 1.057 165 V CA 2.350 64.794 62.300 0.241 0.000 1.032 165 V CB -0.581 31.377 31.823 0.224 0.000 0.645 165 V HN 0.458 nan 8.190 nan 0.000 0.447 166 K N 1.112 121.595 120.400 0.138 0.000 2.057 166 K HA -0.031 4.288 4.320 -0.002 0.000 0.206 166 K C 2.016 178.652 176.600 0.059 0.000 1.050 166 K CA 1.831 58.180 56.287 0.104 0.000 0.935 166 K CB -0.674 31.885 32.500 0.098 0.000 0.715 166 K HN 0.337 nan 8.250 nan 0.000 0.439 167 A N -0.147 122.668 122.820 -0.009 0.000 1.873 167 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 167 A C 2.055 179.624 177.584 -0.025 0.000 1.186 167 A CA 1.449 53.440 52.037 -0.077 0.000 0.616 167 A CB -1.007 17.865 19.000 -0.213 0.000 0.823 167 A HN 0.417 nan 8.150 nan 0.000 0.442 168 Y N 0.791 121.135 120.300 0.073 0.000 2.145 168 Y HA -0.190 4.359 4.550 -0.002 0.000 0.286 168 Y C 2.452 178.378 175.900 0.044 0.000 1.145 168 Y CA 1.466 59.603 58.100 0.063 0.000 1.148 168 Y CB -0.717 37.792 38.460 0.083 0.000 0.981 168 Y HN 0.308 nan 8.280 nan 0.000 0.507 169 N N 0.173 119.000 118.700 0.210 0.000 2.223 169 N HA -0.152 4.587 4.740 -0.002 0.000 0.185 169 N C 1.241 176.803 175.510 0.085 0.000 1.016 169 N CA 1.458 54.584 53.050 0.127 0.000 0.863 169 N CB -0.495 38.058 38.487 0.110 0.000 0.983 169 N HN 0.348 nan 8.380 nan 0.000 0.429 170 D N 0.820 121.265 120.400 0.074 0.000 2.218 170 D HA -0.095 4.545 4.640 -0.002 0.000 0.204 170 D C 1.070 177.394 176.300 0.040 0.000 0.976 170 D CA 0.795 54.822 54.000 0.045 0.000 0.853 170 D CB -0.008 40.810 40.800 0.029 0.000 0.939 170 D HN 0.305 nan 8.370 nan 0.000 0.481 171 E N -0.488 119.748 120.200 0.059 0.000 2.465 171 E HA 0.169 4.518 4.350 -0.002 0.000 0.191 171 E C 1.145 177.766 176.600 0.036 0.000 1.053 171 E CA 0.231 56.660 56.400 0.048 0.000 0.869 171 E CB 0.517 30.260 29.700 0.071 0.000 0.977 171 E HN 0.262 nan 8.360 nan 0.000 0.483 172 G N 1.849 110.672 108.800 0.039 0.000 2.147 172 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.244 172 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.244 172 G C 0.235 175.145 174.900 0.017 0.000 1.005 172 G CA 0.096 45.208 45.100 0.019 0.000 0.713 172 G HN 0.262 nan 8.290 nan 0.000 0.515 173 I N 1.220 121.818 120.570 0.048 0.000 2.354 173 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 173 I C -0.210 175.926 176.117 0.032 0.000 0.989 173 I CA -0.983 60.332 61.300 0.025 0.000 1.188 173 I CB 1.107 39.124 38.000 0.028 0.000 1.342 173 I HN -0.076 nan 8.210 nan 0.000 0.457 174 D N 5.392 125.799 120.400 0.012 0.000 2.362 174 D HA 0.242 4.881 4.640 -0.002 0.000 0.242 174 D C -0.371 175.940 176.300 0.018 0.000 1.132 174 D CA 0.118 54.140 54.000 0.037 0.000 0.907 174 D CB 1.692 42.529 40.800 0.061 0.000 1.195 174 D HN 0.029 nan 8.370 nan 0.000 0.429 175 V N 2.402 122.358 119.914 0.070 0.000 2.540 175 V HA 0.271 4.390 4.120 -0.002 0.000 0.302 175 V C -0.268 175.884 176.094 0.097 0.000 1.035 175 V CA -0.674 61.656 62.300 0.050 0.000 0.873 175 V CB 1.563 33.441 31.823 0.092 0.000 0.992 175 V HN 0.482 nan 8.190 nan 0.000 0.428 176 H N 4.174 123.183 119.070 -0.103 0.000 2.524 176 H HA 0.523 5.078 4.556 -0.001 0.000 0.353 176 H C -1.387 173.948 175.328 0.011 0.000 1.136 176 H CA -0.820 55.151 56.048 -0.128 0.000 1.193 176 H CB 2.082 31.865 29.762 0.035 0.000 1.558 176 H HN 0.420 nan 8.280 nan 0.000 0.515 177 F N 2.395 122.240 119.950 -0.174 0.000 2.385 177 F HA 0.099 4.625 4.527 -0.002 0.000 0.360 177 F C 0.122 175.933 175.800 0.018 0.000 1.122 177 F CA -1.210 56.673 58.000 -0.195 0.000 1.090 177 F CB -0.014 38.629 39.000 -0.594 0.000 1.150 177 F HN 0.474 nan 8.300 nan 0.000 0.472 178 Y N 4.428 124.902 120.300 0.291 0.000 2.346 178 Y HA 0.409 4.958 4.550 -0.002 0.000 0.330 178 Y C -1.349 174.731 175.900 0.299 0.000 1.178 178 Y CA -0.461 57.866 58.100 0.379 0.000 1.331 178 Y CB 0.710 39.431 38.460 0.436 0.000 1.253 178 Y HN 0.465 nan 8.280 nan 0.000 0.529 179 F N 5.365 125.144 119.950 -0.285 0.000 2.607 179 F HA 0.315 4.841 4.527 -0.002 0.000 0.322 179 F C -1.069 174.558 175.800 -0.288 0.000 1.176 179 F CA -0.641 57.261 58.000 -0.162 0.000 0.977 179 F CB 1.383 40.275 39.000 -0.181 0.000 1.242 179 F HN 0.442 nan 8.300 nan 0.000 0.465 180 S N 4.486 119.928 115.700 -0.430 0.000 2.465 180 S HA 0.399 4.868 4.470 -0.002 0.000 0.279 180 S C 0.651 175.088 174.600 -0.272 0.000 1.201 180 S CA -0.561 57.461 58.200 -0.297 0.000 1.053 180 S CB 1.143 64.202 63.200 -0.236 0.000 0.953 180 S HN 0.562 nan 8.310 nan 0.000 0.488 181 V N 6.276 126.198 119.914 0.013 0.000 2.283 181 V HA -0.014 4.105 4.120 -0.002 0.000 0.243 181 V C 1.692 177.758 176.094 -0.046 0.000 1.039 181 V CA 1.164 63.570 62.300 0.176 0.000 1.016 181 V CB -0.539 31.407 31.823 0.204 0.000 0.650 181 V HN 0.914 nan 8.190 nan 0.000 0.449 182 M N 1.885 121.227 119.600 -0.429 0.000 2.290 182 M HA -0.014 4.465 4.480 -0.002 0.000 0.356 182 M C -0.547 175.245 176.300 -0.846 0.000 1.448 182 M CA 0.873 55.552 55.300 -1.035 0.000 0.993 182 M CB -0.021 31.904 32.600 -1.124 0.000 1.934 182 M HN 0.258 nan 8.290 nan 0.000 0.461 183 D N 5.475 125.330 120.400 -0.908 0.000 2.476 183 D HA 0.140 4.779 4.640 -0.002 0.000 0.251 183 D C -0.308 175.836 176.300 -0.260 0.000 1.291 183 D CA -0.324 53.450 54.000 -0.378 0.000 0.939 183 D CB 0.575 41.468 40.800 0.156 0.000 1.221 183 D HN 0.709 nan 8.370 nan 0.000 0.567 184 W N 2.262 123.409 121.300 -0.256 0.000 2.937 184 W HA -0.011 4.648 4.660 -0.002 0.000 0.245 184 W C 1.894 178.336 176.519 -0.128 0.000 1.306 184 W CA 0.381 57.605 57.345 -0.202 0.000 1.470 184 W CB -0.922 28.390 29.460 -0.246 0.000 1.132 184 W HN 0.467 nan 8.180 nan 0.000 0.675 185 S N -0.752 115.004 115.700 0.094 0.000 2.517 185 S HA 0.044 4.513 4.470 -0.002 0.000 0.214 185 S C 0.551 175.203 174.600 0.088 0.000 0.991 185 S CA -0.034 58.172 58.200 0.010 0.000 0.906 185 S CB -0.169 62.989 63.200 -0.069 0.000 0.789 185 S HN 0.019 nan 8.310 nan 0.000 0.513 186 N N 2.789 121.550 118.700 0.101 0.000 2.469 186 N HA 0.379 5.118 4.740 -0.002 0.000 0.253 186 N C -2.259 173.304 175.510 0.087 0.000 0.970 186 N CA -2.107 50.976 53.050 0.056 0.000 0.940 186 N CB 1.917 40.415 38.487 0.019 0.000 1.128 186 N HN 0.065 nan 8.380 nan 0.000 0.503 187 P HA 0.043 nan 4.420 nan 0.000 0.242 187 P C -0.023 177.309 177.300 0.053 0.000 1.197 187 P CA 0.502 63.639 63.100 0.062 0.000 0.765 187 P CB 0.572 32.302 31.700 0.050 0.000 0.936 188 D N -1.458 118.980 120.400 0.064 0.000 2.363 188 D HA -0.064 4.575 4.640 -0.002 0.000 0.220 188 D C 0.584 176.885 176.300 0.001 0.000 0.994 188 D CA 0.188 54.232 54.000 0.072 0.000 0.890 188 D CB -0.622 40.242 40.800 0.108 0.000 0.906 188 D HN 0.205 nan 8.370 nan 0.000 0.530 189 Y N 2.064 122.186 120.300 -0.296 0.000 2.597 189 Y HA 0.070 4.619 4.550 -0.001 0.000 0.336 189 Y C 0.411 176.135 175.900 -0.294 0.000 1.216 189 Y CA 0.227 57.895 58.100 -0.719 0.000 1.463 189 Y CB 0.382 38.326 38.460 -0.861 0.000 1.303 189 Y HN -0.292 nan 8.280 nan 0.000 0.576 190 R N 4.794 124.722 120.500 -0.954 0.000 2.744 190 R HA 0.153 4.492 4.340 -0.002 0.000 0.279 190 R C -0.451 175.157 176.300 -1.153 0.000 0.977 190 R CA -0.717 54.960 56.100 -0.705 0.000 0.906 190 R CB 1.038 31.109 30.300 -0.381 0.000 1.197 190 R HN 0.846 nan 8.270 nan 0.000 0.463 191 Y N -0.619 119.387 120.300 -0.490 0.000 2.448 191 Y HA 0.111 4.660 4.550 -0.002 0.000 0.289 191 Y C 0.707 176.440 175.900 -0.279 0.000 1.114 191 Y CA 0.587 58.521 58.100 -0.277 0.000 1.235 191 Y CB 0.590 39.033 38.460 -0.028 0.000 1.045 191 Y HN 0.436 nan 8.280 nan 0.000 0.554 192 D N -1.637 118.668 120.400 -0.159 0.000 2.615 192 D HA 0.293 4.932 4.640 -0.002 0.000 0.267 192 D C -1.631 174.525 176.300 -0.241 0.000 1.236 192 D CA -0.536 53.349 54.000 -0.193 0.000 0.839 192 D CB 1.812 42.570 40.800 -0.071 0.000 1.380 192 D HN -0.302 nan 8.370 nan 0.000 0.433 193 I N 2.472 122.910 120.570 -0.220 0.000 2.330 193 I HA 0.293 4.462 4.170 -0.002 0.000 0.286 193 I C 0.785 176.844 176.117 -0.097 0.000 1.025 193 I CA -0.219 60.977 61.300 -0.174 0.000 1.197 193 I CB 0.978 38.870 38.000 -0.179 0.000 1.358 193 I HN 0.362 nan 8.210 nan 0.000 0.467 194 K N 3.282 123.639 120.400 -0.072 0.000 2.438 194 K HA 0.200 4.519 4.320 -0.002 0.000 0.206 194 K C 0.191 176.771 176.600 -0.032 0.000 1.081 194 K CA -0.053 56.207 56.287 -0.045 0.000 1.053 194 K CB 0.844 33.321 32.500 -0.037 0.000 0.908 194 K HN 0.702 nan 8.250 nan 0.000 0.556 195 S N -1.144 114.536 115.700 -0.033 0.000 2.643 195 S HA 0.316 4.785 4.470 -0.002 0.000 0.270 195 S C 0.137 174.726 174.600 -0.018 0.000 1.166 195 S CA -0.995 57.193 58.200 -0.021 0.000 0.815 195 S CB 1.602 64.793 63.200 -0.016 0.000 1.139 195 S HN -0.031 nan 8.310 nan 0.000 0.472 196 K N 0.395 120.789 120.400 -0.010 0.000 2.097 196 K HA -0.035 4.284 4.320 -0.002 0.000 0.206 196 K C 1.843 178.443 176.600 0.001 0.000 1.049 196 K CA 1.324 57.608 56.287 -0.005 0.000 0.933 196 K CB -0.144 32.355 32.500 -0.002 0.000 0.717 196 K HN 0.619 nan 8.250 nan 0.000 0.442 197 E N 1.481 121.681 120.200 0.001 0.000 2.107 197 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 197 E C 1.227 177.833 176.600 0.010 0.000 0.982 197 E CA 1.145 57.549 56.400 0.007 0.000 0.809 197 E CB 0.077 29.780 29.700 0.005 0.000 0.756 197 E HN 0.191 nan 8.360 nan 0.000 0.459 198 D N 0.024 120.421 120.400 -0.004 0.000 2.149 198 D HA -0.133 4.506 4.640 -0.002 0.000 0.198 198 D C 1.947 178.255 176.300 0.012 0.000 0.990 198 D CA 1.037 55.027 54.000 -0.016 0.000 0.839 198 D CB -0.380 40.385 40.800 -0.059 0.000 0.948 198 D HN 0.053 nan 8.370 nan 0.000 0.460 199 S N -0.322 115.385 115.700 0.012 0.000 2.356 199 S HA -0.107 4.362 4.470 -0.002 0.000 0.223 199 S C 1.938 176.589 174.600 0.085 0.000 1.032 199 S CA 0.579 58.805 58.200 0.043 0.000 1.005 199 S CB -0.068 63.146 63.200 0.023 0.000 0.867 199 S HN 0.075 nan 8.310 nan 0.000 0.449 200 I N 2.065 122.669 120.570 0.056 0.000 2.179 200 I HA -0.093 4.076 4.170 -0.002 0.000 0.242 200 I C 2.807 178.965 176.117 0.069 0.000 1.088 200 I CA 1.400 62.733 61.300 0.055 0.000 1.357 200 I CB -1.984 36.036 38.000 0.034 0.000 1.051 200 I HN 0.334 nan 8.210 nan 0.000 0.409 201 A N 0.296 123.159 122.820 0.071 0.000 1.902 201 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 201 A C 2.293 179.944 177.584 0.113 0.000 1.181 201 A CA 1.229 53.310 52.037 0.074 0.000 0.623 201 A CB -1.054 17.980 19.000 0.056 0.000 0.818 201 A HN 0.337 nan 8.150 nan 0.000 0.443 202 F N 1.184 121.117 119.950 -0.029 0.000 2.171 202 F HA -0.123 4.403 4.527 -0.002 0.000 0.300 202 F C 2.619 178.438 175.800 0.030 0.000 1.090 202 F CA 1.572 59.550 58.000 -0.036 0.000 1.293 202 F CB -0.205 38.718 39.000 -0.128 0.000 1.013 202 F HN 0.197 nan 8.300 nan 0.000 0.486 203 S N 0.079 115.849 115.700 0.117 0.000 2.368 203 S HA -0.194 4.275 4.470 -0.002 0.000 0.225 203 S C 2.031 176.627 174.600 -0.006 0.000 1.030 203 S CA 1.244 59.479 58.200 0.057 0.000 0.999 203 S CB -0.292 62.962 63.200 0.089 0.000 0.844 203 S HN 0.375 nan 8.310 nan 0.000 0.459 204 R N -0.186 120.324 120.500 0.016 0.000 2.081 204 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 204 R C 2.067 178.360 176.300 -0.012 0.000 1.131 204 R CA 1.481 57.590 56.100 0.014 0.000 0.960 204 R CB -0.479 29.839 30.300 0.030 0.000 0.856 204 R HN 0.407 nan 8.270 nan 0.000 0.436 205 F N 1.560 121.391 119.950 -0.198 0.000 2.134 205 F HA -0.159 4.367 4.527 -0.002 0.000 0.299 205 F C 1.874 177.499 175.800 -0.292 0.000 1.097 205 F CA 1.408 59.262 58.000 -0.243 0.000 1.264 205 F CB -0.138 38.599 39.000 -0.438 0.000 1.001 205 F HN -0.093 nan 8.300 nan 0.000 0.479 206 L N -0.114 120.814 121.223 -0.491 0.000 2.083 206 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 206 L C 2.492 179.190 176.870 -0.288 0.000 1.083 206 L CA 1.769 56.220 54.840 -0.649 0.000 0.752 206 L CB -0.820 40.782 42.059 -0.761 0.000 0.899 206 L HN 0.237 nan 8.230 nan 0.000 0.433 207 E N 0.302 120.422 120.200 -0.134 0.000 2.047 207 E HA -0.262 4.087 4.350 -0.002 0.000 0.191 207 E C 2.174 178.723 176.600 -0.085 0.000 0.987 207 E CA 1.191 57.566 56.400 -0.041 0.000 0.799 207 E CB -0.110 29.592 29.700 0.003 0.000 0.752 207 E HN 0.372 nan 8.360 nan 0.000 0.449 208 F N 1.622 121.416 119.950 -0.260 0.000 2.095 208 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 208 F C 2.220 177.839 175.800 -0.301 0.000 1.104 208 F CA 2.152 59.983 58.000 -0.282 0.000 1.232 208 F CB -0.768 38.050 39.000 -0.304 0.000 0.987 208 F HN -0.047 nan 8.300 nan 0.000 0.475 209 T N 0.307 114.535 114.554 -0.544 0.000 2.708 209 T HA -0.197 4.152 4.350 -0.002 0.000 0.266 209 T C 1.436 175.988 174.700 -0.246 0.000 1.037 209 T CA 1.675 63.514 62.100 -0.435 0.000 1.146 209 T CB -0.522 68.145 68.868 -0.335 0.000 0.865 209 T HN 0.257 nan 8.240 nan 0.000 0.435 210 D N 1.195 121.534 120.400 -0.102 0.000 2.116 210 D HA -0.107 4.532 4.640 -0.002 0.000 0.193 210 D C 2.198 178.355 176.300 -0.239 0.000 0.998 210 D CA 0.942 54.898 54.000 -0.072 0.000 0.836 210 D CB -0.495 40.354 40.800 0.081 0.000 0.951 210 D HN 0.229 nan 8.370 nan 0.000 0.449 211 N N 0.536 119.002 118.700 -0.390 0.000 2.069 211 N HA -0.142 4.597 4.740 -0.002 0.000 0.191 211 N C 1.823 176.999 175.510 -0.556 0.000 1.031 211 N CA 0.832 53.483 53.050 -0.665 0.000 0.852 211 N CB -0.323 37.381 38.487 -1.305 0.000 1.018 211 N HN 0.427 nan 8.380 nan 0.000 0.423 212 Q N 0.283 119.815 119.800 -0.447 0.000 2.084 212 Q HA -0.016 4.323 4.340 -0.002 0.000 0.202 212 Q C 2.240 178.212 176.000 -0.045 0.000 0.978 212 Q CA 0.801 56.593 55.803 -0.017 0.000 0.844 212 Q CB -0.102 28.718 28.738 0.137 0.000 0.898 212 Q HN 0.367 nan 8.270 nan 0.000 0.426 213 L N 0.530 121.596 121.223 -0.262 0.000 2.027 213 L HA -0.210 4.129 4.340 -0.002 0.000 0.206 213 L C 2.265 179.001 176.870 -0.224 0.000 1.074 213 L CA 1.322 55.948 54.840 -0.357 0.000 0.745 213 L CB -0.305 41.465 42.059 -0.483 0.000 0.898 213 L HN 0.138 nan 8.230 nan 0.000 0.433 214 K N -0.202 120.086 120.400 -0.186 0.000 2.097 214 K HA -0.230 4.089 4.320 -0.002 0.000 0.206 214 K C 1.993 178.583 176.600 -0.017 0.000 1.049 214 K CA 1.362 57.581 56.287 -0.112 0.000 0.933 214 K CB -0.141 32.301 32.500 -0.096 0.000 0.717 214 K HN 0.306 nan 8.250 nan 0.000 0.442 215 E N 1.417 121.644 120.200 0.044 0.000 2.058 215 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 215 E C 2.023 178.663 176.600 0.065 0.000 0.997 215 E CA 0.991 57.480 56.400 0.147 0.000 0.801 215 E CB -0.016 29.917 29.700 0.388 0.000 0.746 215 E HN 0.216 nan 8.360 nan 0.000 0.450 216 L N 0.354 121.577 121.223 0.001 0.000 2.042 216 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 216 L C 2.675 179.742 176.870 0.328 0.000 1.076 216 L CA 1.192 56.059 54.840 0.045 0.000 0.749 216 L CB -0.462 41.572 42.059 -0.040 0.000 0.893 216 L HN 0.244 nan 8.230 nan 0.000 0.432 217 A N -0.276 122.699 122.820 0.259 0.000 1.972 217 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 217 A C 2.379 180.026 177.584 0.105 0.000 1.169 217 A CA 2.154 54.327 52.037 0.225 0.000 0.635 217 A CB -0.731 18.309 19.000 0.067 0.000 0.810 217 A HN 0.551 nan 8.150 nan 0.000 0.446 218 T N -3.302 111.277 114.554 0.042 0.000 3.010 218 T HA 0.047 4.396 4.350 -0.002 0.000 0.252 218 T C 1.964 176.619 174.700 -0.074 0.000 1.047 218 T CA 0.713 62.809 62.100 -0.006 0.000 1.140 218 T CB -0.232 68.634 68.868 -0.003 0.000 0.885 218 T HN 0.433 nan 8.240 nan 0.000 0.464 219 R N 0.144 120.534 120.500 -0.183 0.000 2.092 219 R HA 0.047 4.386 4.340 -0.002 0.000 0.231 219 R C -0.035 175.885 176.300 -0.634 0.000 1.119 219 R CA 0.984 56.777 56.100 -0.512 0.000 0.970 219 R CB -0.115 29.640 30.300 -0.908 0.000 0.864 219 R HN 0.489 nan 8.270 nan 0.000 0.440 220 Y N -0.092 120.285 120.300 0.128 0.000 2.658 220 Y HA 0.274 4.824 4.550 -0.001 0.000 0.362 220 Y C -1.870 174.076 175.900 0.076 0.000 1.017 220 Y CA -2.648 55.544 58.100 0.152 0.000 1.134 220 Y CB 1.162 39.825 38.460 0.338 0.000 1.144 220 Y HN -0.009 nan 8.280 nan 0.000 0.655 221 P HA -0.050 nan 4.420 nan 0.000 0.245 221 P C 1.152 178.475 177.300 0.038 0.000 1.212 221 P CA 0.848 63.987 63.100 0.065 0.000 0.774 221 P CB 0.082 31.804 31.700 0.037 0.000 0.999 222 T N -3.624 110.960 114.554 0.049 0.000 3.148 222 T HA 0.057 4.407 4.350 -0.002 0.000 0.253 222 T C 0.814 175.473 174.700 -0.068 0.000 1.134 222 T CA -0.280 61.829 62.100 0.015 0.000 1.051 222 T CB -0.930 67.969 68.868 0.052 0.000 0.959 222 T HN -0.086 nan 8.240 nan 0.000 0.525 223 V N 2.257 122.065 119.914 -0.177 0.000 2.694 223 V HA 0.162 4.281 4.120 -0.002 0.000 0.306 223 V C 0.724 176.665 176.094 -0.255 0.000 1.054 223 V CA 0.239 62.268 62.300 -0.451 0.000 1.161 223 V CB 0.535 31.822 31.823 -0.893 0.000 0.916 223 V HN 0.329 nan 8.190 nan 0.000 0.490 224 K N 3.907 124.154 120.400 -0.256 0.000 2.380 224 K HA 0.315 4.635 4.320 -0.002 0.000 0.198 224 K C -0.143 176.303 176.600 -0.256 0.000 1.070 224 K CA 0.305 56.492 56.287 -0.168 0.000 1.040 224 K CB 0.435 32.898 32.500 -0.061 0.000 0.903 224 K HN 0.907 nan 8.250 nan 0.000 0.549 225 D N -0.956 119.216 120.400 -0.381 0.000 2.717 225 D HA 0.309 4.949 4.640 -0.002 0.000 0.223 225 D C -1.685 174.484 176.300 -0.219 0.000 1.240 225 D CA -0.535 53.313 54.000 -0.253 0.000 0.801 225 D CB 1.017 41.462 40.800 -0.591 0.000 1.556 225 D HN -0.245 nan 8.370 nan 0.000 0.462 226 F N 2.517 122.453 119.950 -0.024 0.000 2.427 226 F HA 0.440 4.966 4.527 -0.001 0.000 0.348 226 F C -0.828 174.977 175.800 0.009 0.000 1.125 226 F CA -0.697 57.250 58.000 -0.089 0.000 0.989 226 F CB 1.454 40.286 39.000 -0.281 0.000 1.165 226 F HN 0.350 nan 8.300 nan 0.000 0.442 227 W N 6.541 127.839 121.300 -0.004 0.000 2.282 227 W HA 0.560 5.220 4.660 -0.001 0.000 0.322 227 W C -1.407 175.044 176.519 -0.113 0.000 1.011 227 W CA -0.915 56.492 57.345 0.104 0.000 1.392 227 W CB 0.479 30.106 29.460 0.279 0.000 1.215 227 W HN 0.284 nan 8.180 nan 0.000 0.394 228 F N 4.643 124.493 119.950 -0.165 0.000 2.389 228 F HA 0.291 4.817 4.527 -0.002 0.000 0.337 228 F C 0.705 176.221 175.800 -0.474 0.000 1.112 228 F CA 0.293 58.166 58.000 -0.211 0.000 1.192 228 F CB 0.884 39.788 39.000 -0.160 0.000 1.185 228 F HN 0.184 nan 8.300 nan 0.000 0.552 229 D N -0.521 119.781 120.400 -0.162 0.000 2.610 229 D HA 0.456 5.095 4.640 -0.002 0.000 0.271 229 D C 0.107 176.304 176.300 -0.172 0.000 1.174 229 D CA 0.038 53.965 54.000 -0.121 0.000 0.949 229 D CB 1.873 42.698 40.800 0.041 0.000 1.430 229 D HN 0.680 nan 8.370 nan 0.000 0.467 230 G N 0.351 108.907 108.800 -0.407 0.000 2.273 230 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.280 230 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.280 230 G C 0.507 174.875 174.900 -0.886 0.000 1.047 230 G CA 1.053 45.442 45.100 -1.184 0.000 0.869 230 G HN 0.789 nan 8.290 nan 0.000 0.502 231 T N -3.909 110.287 114.554 -0.596 0.000 3.182 231 T HA 0.327 4.676 4.350 -0.002 0.000 0.277 231 T C 1.352 175.973 174.700 -0.132 0.000 1.013 231 T CA 0.617 62.557 62.100 -0.266 0.000 0.900 231 T CB -0.381 68.412 68.868 -0.125 0.000 1.098 231 T HN 0.951 nan 8.240 nan 0.000 0.543 232 W N 0.409 121.741 121.300 0.054 0.000 3.077 232 W HA 0.488 5.147 4.660 -0.002 0.000 0.266 232 W C -0.396 176.165 176.519 0.070 0.000 1.300 232 W CA -0.940 56.442 57.345 0.060 0.000 1.586 232 W CB -0.327 29.191 29.460 0.097 0.000 1.103 232 W HN -0.057 nan 8.180 nan 0.000 0.652 233 D N 0.968 121.421 120.400 0.088 0.000 2.362 233 D HA 0.159 4.798 4.640 -0.002 0.000 0.242 233 D C 1.541 177.868 176.300 0.044 0.000 1.132 233 D CA 0.775 54.870 54.000 0.159 0.000 0.907 233 D CB 1.676 42.524 40.800 0.079 0.000 1.195 233 D HN 0.075 nan 8.370 nan 0.000 0.429 234 A N 1.677 124.516 122.820 0.031 0.000 1.978 234 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 234 A C 2.135 179.623 177.584 -0.161 0.000 1.170 234 A CA 2.200 54.215 52.037 -0.037 0.000 0.636 234 A CB -0.598 18.387 19.000 -0.025 0.000 0.810 234 A HN 0.607 nan 8.150 nan 0.000 0.448 235 S N -0.150 115.359 115.700 -0.319 0.000 2.370 235 S HA -0.171 4.298 4.470 -0.002 0.000 0.226 235 S C 1.725 176.036 174.600 -0.482 0.000 1.033 235 S CA 1.693 59.489 58.200 -0.674 0.000 1.011 235 S CB -1.082 61.364 63.200 -1.257 0.000 0.852 235 S HN 0.317 nan 8.310 nan 0.000 0.457 236 V N 2.160 121.950 119.914 -0.206 0.000 2.379 236 V HA -0.067 4.052 4.120 -0.002 0.000 0.245 236 V C 2.636 178.710 176.094 -0.034 0.000 1.044 236 V CA 1.834 64.117 62.300 -0.027 0.000 1.036 236 V CB -0.759 31.069 31.823 0.008 0.000 0.664 236 V HN 0.448 nan 8.190 nan 0.000 0.453 237 K N 0.299 120.675 120.400 -0.040 0.000 2.152 237 K HA -0.164 4.156 4.320 -0.002 0.000 0.206 237 K C 1.994 178.591 176.600 -0.004 0.000 1.048 237 K CA 1.287 57.568 56.287 -0.011 0.000 0.933 237 K CB -0.162 32.343 32.500 0.009 0.000 0.721 237 K HN 0.398 nan 8.250 nan 0.000 0.447 238 K N 0.312 120.692 120.400 -0.033 0.000 2.525 238 K HA -0.007 4.312 4.320 -0.002 0.000 0.192 238 K C -0.004 176.638 176.600 0.071 0.000 1.029 238 K CA 0.528 56.815 56.287 0.001 0.000 1.029 238 K CB 0.161 32.629 32.500 -0.054 0.000 0.814 238 K HN 0.101 nan 8.250 nan 0.000 0.503 239 N N -0.374 118.351 118.700 0.043 0.000 2.598 239 N HA 0.085 4.824 4.740 -0.002 0.000 0.309 239 N C 0.735 176.148 175.510 -0.161 0.000 1.645 239 N CA -0.237 52.828 53.050 0.025 0.000 0.936 239 N CB 1.323 39.833 38.487 0.039 0.000 1.323 239 N HN 0.088 nan 8.380 nan 0.000 0.497 240 G N 1.009 109.784 108.800 -0.040 0.000 2.513 240 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.219 240 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.219 240 G C 1.332 176.069 174.900 -0.271 0.000 1.160 240 G CA 1.019 46.073 45.100 -0.076 0.000 0.767 240 G HN 0.674 nan 8.290 nan 0.000 0.571 241 W N -0.027 120.982 121.300 -0.486 0.000 2.325 241 W HA -0.143 4.516 4.660 -0.001 0.000 0.299 241 W C 2.073 178.341 176.519 -0.418 0.000 1.215 241 W CA 0.990 57.718 57.345 -1.028 0.000 1.244 241 W CB -1.207 27.588 29.460 -1.107 0.000 1.140 241 W HN 0.321 nan 8.180 nan 0.000 0.523 242 W N 3.878 124.051 121.300 -1.878 0.000 2.388 242 W HA -0.183 4.476 4.660 -0.002 0.000 0.294 242 W C 2.983 179.061 176.519 -0.735 0.000 1.212 242 W CA 3.698 60.047 57.345 -1.661 0.000 1.271 242 W CB -0.561 27.956 29.460 -1.572 0.000 1.126 242 W HN -0.012 nan 8.180 nan 0.000 0.535 243 T N -1.361 112.820 114.554 -0.622 0.000 2.821 243 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 243 T C 1.931 176.230 174.700 -0.668 0.000 1.046 243 T CA 1.762 63.440 62.100 -0.704 0.000 1.139 243 T CB -0.984 67.662 68.868 -0.370 0.000 0.871 243 T HN 0.148 nan 8.240 nan 0.000 0.454 244 A N 1.583 124.138 122.820 -0.441 0.000 1.902 244 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 244 A C 2.216 179.613 177.584 -0.312 0.000 1.181 244 A CA 2.074 53.947 52.037 -0.272 0.000 0.623 244 A CB -1.278 17.709 19.000 -0.023 0.000 0.818 244 A HN 0.858 nan 8.150 nan 0.000 0.443 245 H N -0.108 118.685 119.070 -0.462 0.000 2.387 245 H HA 0.100 4.655 4.556 -0.001 0.000 0.299 245 H C 2.014 176.982 175.328 -0.600 0.000 1.090 245 H CA 1.879 57.676 56.048 -0.418 0.000 1.332 245 H CB -0.278 29.295 29.762 -0.314 0.000 1.386 245 H HN 0.350 nan 8.280 nan 0.000 0.516 246 A N 0.766 122.851 122.820 -1.225 0.000 1.902 246 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 246 A C 2.394 179.473 177.584 -0.842 0.000 1.181 246 A CA 1.675 52.951 52.037 -1.269 0.000 0.623 246 A CB -0.819 17.146 19.000 -1.725 0.000 0.818 246 A HN 0.722 nan 8.150 nan 0.000 0.443 247 E N -0.766 119.019 120.200 -0.692 0.000 2.049 247 E HA -0.340 4.009 4.350 -0.002 0.000 0.198 247 E C 2.196 178.577 176.600 -0.364 0.000 1.007 247 E CA 1.816 57.948 56.400 -0.446 0.000 0.809 247 E CB -0.173 29.314 29.700 -0.356 0.000 0.749 247 E HN 0.595 nan 8.360 nan 0.000 0.450 248 Q N 0.574 120.163 119.800 -0.351 0.000 2.046 248 Q HA -0.167 4.172 4.340 -0.002 0.000 0.200 248 Q C 2.194 178.031 176.000 -0.272 0.000 0.975 248 Q CA 2.099 57.753 55.803 -0.248 0.000 0.836 248 Q CB -0.382 28.256 28.738 -0.167 0.000 0.896 248 Q HN 0.452 nan 8.270 nan 0.000 0.428 249 M N -0.691 118.666 119.600 -0.405 0.000 2.082 249 M HA -0.227 4.252 4.480 -0.002 0.000 0.258 249 M C 1.628 177.735 176.300 -0.321 0.000 1.069 249 M CA 1.740 56.811 55.300 -0.381 0.000 1.102 249 M CB -0.127 32.113 32.600 -0.601 0.000 1.336 249 M HN 0.374 nan 8.290 nan 0.000 0.404 250 L N -0.267 120.720 121.223 -0.393 0.000 2.109 250 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 250 L C 2.410 179.145 176.870 -0.225 0.000 1.086 250 L CA 1.199 55.814 54.840 -0.375 0.000 0.760 250 L CB -0.528 41.183 42.059 -0.581 0.000 0.910 250 L HN 0.287 nan 8.230 nan 0.000 0.437 251 K N 0.116 120.397 120.400 -0.198 0.000 2.097 251 K HA -0.199 4.121 4.320 -0.002 0.000 0.206 251 K C 1.987 178.527 176.600 -0.100 0.000 1.049 251 K CA 1.390 57.602 56.287 -0.125 0.000 0.933 251 K CB -0.029 32.400 32.500 -0.119 0.000 0.717 251 K HN 0.306 nan 8.250 nan 0.000 0.442 252 E N 0.460 120.590 120.200 -0.116 0.000 2.153 252 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 252 E C 1.856 178.413 176.600 -0.072 0.000 0.988 252 E CA 0.814 57.163 56.400 -0.085 0.000 0.811 252 E CB 0.085 29.733 29.700 -0.086 0.000 0.746 252 E HN 0.232 nan 8.360 nan 0.000 0.466 253 L N 0.007 121.177 121.223 -0.089 0.000 2.209 253 L HA 0.015 4.354 4.340 -0.002 0.000 0.207 253 L C 0.304 177.154 176.870 -0.035 0.000 1.094 253 L CA 0.352 55.154 54.840 -0.063 0.000 0.790 253 L CB 0.634 42.643 42.059 -0.084 0.000 0.932 253 L HN -0.095 nan 8.230 nan 0.000 0.447 254 V N 0.808 120.701 119.914 -0.034 0.000 2.325 254 V HA 0.283 4.402 4.120 -0.002 0.000 0.280 254 V C -2.321 173.764 176.094 -0.015 0.000 1.016 254 V CA -1.650 60.647 62.300 -0.005 0.000 0.818 254 V CB 1.026 32.872 31.823 0.037 0.000 1.019 254 V HN -0.038 nan 8.190 nan 0.000 0.434 255 P HA 0.148 nan 4.420 nan 0.000 0.261 255 P C 1.101 178.392 177.300 -0.015 0.000 1.183 255 P CA 1.439 64.529 63.100 -0.016 0.000 0.761 255 P CB 0.515 32.208 31.700 -0.010 0.000 0.785 256 G N 1.699 110.487 108.800 -0.020 0.000 2.162 256 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.260 256 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.260 256 G C 0.280 175.164 174.900 -0.027 0.000 0.976 256 G CA -0.023 45.065 45.100 -0.021 0.000 0.655 256 G HN 0.658 nan 8.290 nan 0.000 0.533 257 V N 0.818 120.719 119.914 -0.023 0.000 2.763 257 V HA 0.543 4.663 4.120 -0.002 0.000 0.306 257 V C 0.987 177.063 176.094 -0.030 0.000 1.059 257 V CA 0.586 62.880 62.300 -0.011 0.000 1.138 257 V CB 1.090 32.938 31.823 0.042 0.000 0.940 257 V HN 1.485 nan 8.190 nan 0.000 0.489 258 A N 7.699 130.492 122.820 -0.045 0.000 2.304 258 A HA 0.771 5.091 4.320 -0.002 0.000 0.301 258 A C -0.668 176.965 177.584 0.083 0.000 1.132 258 A CA -0.601 51.401 52.037 -0.058 0.000 0.819 258 A CB 0.607 19.417 19.000 -0.318 0.000 1.094 258 A HN 0.662 nan 8.150 nan 0.000 0.492 259 I N 2.816 123.416 120.570 0.049 0.000 2.533 259 I HA 0.235 4.404 4.170 -0.002 0.000 0.290 259 I C -0.533 175.453 176.117 -0.219 0.000 1.056 259 I CA -0.764 60.555 61.300 0.031 0.000 1.057 259 I CB 1.686 39.663 38.000 -0.039 0.000 1.240 259 I HN 0.893 nan 8.210 nan 0.000 0.423 260 N N 3.587 122.114 118.700 -0.289 0.000 2.483 260 N HA 0.075 4.814 4.740 -0.002 0.000 0.269 260 N C 0.820 176.014 175.510 -0.527 0.000 1.209 260 N CA -0.203 52.365 53.050 -0.803 0.000 0.969 260 N CB 1.090 39.200 38.487 -0.628 0.000 1.173 260 N HN 0.572 nan 8.380 nan 0.000 0.475 261 S N 0.683 116.073 115.700 -0.516 0.000 2.423 261 S HA -0.154 4.315 4.470 -0.002 0.000 0.231 261 S C 1.685 176.016 174.600 -0.447 0.000 1.014 261 S CA 0.517 58.494 58.200 -0.372 0.000 0.965 261 S CB -0.330 62.720 63.200 -0.250 0.000 0.785 261 S HN 0.708 nan 8.310 nan 0.000 0.495 262 R N 0.419 120.649 120.500 -0.449 0.000 2.152 262 R HA -0.018 4.321 4.340 -0.002 0.000 0.232 262 R C 2.235 178.276 176.300 -0.432 0.000 1.117 262 R CA 1.152 56.910 56.100 -0.570 0.000 0.981 262 R CB -0.487 29.566 30.300 -0.412 0.000 0.870 262 R HN 0.489 nan 8.270 nan 0.000 0.451 263 L N 0.977 121.989 121.223 -0.352 0.000 2.079 263 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 263 L C 0.314 176.968 176.870 -0.361 0.000 1.081 263 L CA 1.705 56.324 54.840 -0.368 0.000 0.752 263 L CB -0.179 41.559 42.059 -0.535 0.000 0.896 263 L HN 0.002 nan 8.230 nan 0.000 0.433 264 R N 0.514 120.797 120.500 -0.363 0.000 2.297 264 R HA 0.637 4.976 4.340 -0.002 0.000 0.308 264 R C -0.573 175.596 176.300 -0.219 0.000 1.029 264 R CA 0.318 56.240 56.100 -0.296 0.000 0.929 264 R CB 1.098 31.227 30.300 -0.285 0.000 1.046 264 R HN 0.311 nan 8.270 nan 0.000 0.461 265 A N 2.395 125.126 122.820 -0.148 0.000 2.435 265 A HA 0.432 4.751 4.320 -0.002 0.000 0.304 265 A C -0.658 176.913 177.584 -0.022 0.000 1.064 265 A CA -0.866 51.129 52.037 -0.071 0.000 0.727 265 A CB 1.422 20.395 19.000 -0.045 0.000 1.284 265 A HN 0.735 nan 8.150 nan 0.000 0.415 266 D N 0.252 120.668 120.400 0.026 0.000 2.539 266 D HA 0.245 4.884 4.640 -0.002 0.000 0.276 266 D C 0.013 176.400 176.300 0.145 0.000 1.206 266 D CA -0.211 53.843 54.000 0.090 0.000 1.081 266 D CB 0.010 40.850 40.800 0.066 0.000 1.142 266 D HN 0.320 nan 8.370 nan 0.000 0.595 267 D N -0.865 119.655 120.400 0.201 0.000 2.172 267 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 267 D C 1.239 177.620 176.300 0.136 0.000 0.999 267 D CA 1.557 55.690 54.000 0.223 0.000 0.856 267 D CB -0.071 40.816 40.800 0.145 0.000 0.934 267 D HN 0.241 nan 8.370 nan 0.000 0.453 268 K N -1.096 119.359 120.400 0.091 0.000 2.404 268 K HA 0.303 4.622 4.320 -0.002 0.000 0.194 268 K C 1.023 177.658 176.600 0.057 0.000 1.023 268 K CA 0.512 56.838 56.287 0.065 0.000 1.094 268 K CB 0.627 33.157 32.500 0.050 0.000 0.841 268 K HN 0.148 nan 8.250 nan 0.000 0.523 269 G N 1.033 109.870 108.800 0.061 0.000 2.137 269 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.237 269 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.237 269 G C -0.247 174.678 174.900 0.041 0.000 1.002 269 G CA -0.055 45.071 45.100 0.044 0.000 0.702 269 G HN 0.222 nan 8.290 nan 0.000 0.515 270 K N 0.425 120.852 120.400 0.046 0.000 2.276 270 K HA 0.421 4.740 4.320 -0.002 0.000 0.283 270 K C 0.880 177.506 176.600 0.044 0.000 1.044 270 K CA -0.430 55.890 56.287 0.055 0.000 0.944 270 K CB 0.532 33.069 32.500 0.062 0.000 1.012 270 K HN 0.301 nan 8.250 nan 0.000 0.472 271 R N 1.748 122.285 120.500 0.062 0.000 2.536 271 R HA 0.248 4.587 4.340 -0.002 0.000 0.279 271 R C 0.513 176.873 176.300 0.101 0.000 1.001 271 R CA -0.714 55.391 56.100 0.008 0.000 1.027 271 R CB 1.021 31.316 30.300 -0.008 0.000 1.096 271 R HN 0.836 nan 8.270 nan 0.000 0.502 272 H N -0.104 118.911 119.070 -0.092 0.000 4.856 272 H HA -0.253 4.302 4.556 -0.001 0.000 0.059 272 H C -0.331 174.741 175.328 -0.427 0.000 0.596 272 H CA 2.096 58.003 56.048 -0.235 0.000 0.946 272 H CB -1.065 28.626 29.762 -0.118 0.000 0.453 272 H HN 0.395 nan 8.280 nan 0.000 0.801 273 F N 3.564 123.508 119.950 -0.011 0.000 2.421 273 F HA 0.292 4.817 4.527 -0.002 0.000 0.337 273 F C 0.908 176.681 175.800 -0.045 0.000 1.105 273 F CA -0.528 57.421 58.000 -0.085 0.000 1.049 273 F CB 1.010 39.931 39.000 -0.132 0.000 1.139 273 F HN 0.220 nan 8.300 nan 0.000 0.479 274 D N -0.006 120.458 120.400 0.107 0.000 2.380 274 D HA 0.064 4.703 4.640 -0.002 0.000 0.254 274 D C 0.865 177.213 176.300 0.080 0.000 1.288 274 D CA -0.416 53.625 54.000 0.069 0.000 1.008 274 D CB 0.195 41.015 40.800 0.034 0.000 1.099 274 D HN 0.346 nan 8.370 nan 0.000 0.537 275 S N -0.945 114.788 115.700 0.055 0.000 2.474 275 S HA -0.082 4.387 4.470 -0.002 0.000 0.235 275 S C 0.974 175.598 174.600 0.039 0.000 0.997 275 S CA 0.312 58.539 58.200 0.045 0.000 0.949 275 S CB -0.441 62.781 63.200 0.036 0.000 0.766 275 S HN 0.430 nan 8.310 nan 0.000 0.517 276 N N 0.747 119.473 118.700 0.044 0.000 2.322 276 N HA 0.152 4.891 4.740 -0.002 0.000 0.194 276 N C 1.133 176.678 175.510 0.059 0.000 1.126 276 N CA 0.646 53.722 53.050 0.043 0.000 0.845 276 N CB 0.519 39.028 38.487 0.037 0.000 0.976 276 N HN 0.482 nan 8.380 nan 0.000 0.475 277 G N 1.134 109.980 108.800 0.077 0.000 2.143 277 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.248 277 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.248 277 G C 0.024 175.043 174.900 0.200 0.000 0.991 277 G CA -0.202 44.953 45.100 0.090 0.000 0.689 277 G HN 0.304 nan 8.290 nan 0.000 0.522 278 R N -0.672 119.938 120.500 0.183 0.000 2.407 278 R HA 0.555 4.894 4.340 -0.002 0.000 0.303 278 R C 0.145 176.487 176.300 0.069 0.000 0.981 278 R CA -1.042 55.154 56.100 0.161 0.000 0.905 278 R CB 1.469 31.818 30.300 0.082 0.000 1.099 278 R HN 0.188 nan 8.270 nan 0.000 0.459 279 L N 3.964 125.144 121.223 -0.071 0.000 2.477 279 L HA 0.113 4.452 4.340 -0.002 0.000 0.272 279 L C -0.351 176.326 176.870 -0.322 0.000 1.157 279 L CA 1.019 55.532 54.840 -0.545 0.000 0.889 279 L CB 0.283 41.971 42.059 -0.619 0.000 1.158 279 L HN 0.544 nan 8.230 nan 0.000 0.473 280 M N 4.562 123.944 119.600 -0.363 0.000 2.342 280 M HA 0.564 5.043 4.480 -0.002 0.000 0.332 280 M C 0.948 177.074 176.300 -0.290 0.000 1.166 280 M CA 0.286 55.434 55.300 -0.253 0.000 1.086 280 M CB 1.119 33.590 32.600 -0.213 0.000 1.541 280 M HN 0.894 nan 8.290 nan 0.000 0.462 281 G N 1.646 110.304 108.800 -0.238 0.000 2.693 281 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.226 281 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.226 281 G C -0.329 174.452 174.900 -0.199 0.000 1.354 281 G CA -0.205 44.744 45.100 -0.250 0.000 0.873 281 G HN 0.772 nan 8.290 nan 0.000 0.562 282 D N -0.481 119.802 120.400 -0.195 0.000 2.366 282 D HA 0.258 4.897 4.640 -0.002 0.000 0.205 282 D C 0.642 176.993 176.300 0.084 0.000 1.022 282 D CA 2.002 55.968 54.000 -0.057 0.000 0.868 282 D CB 0.381 41.159 40.800 -0.036 0.000 0.953 282 D HN 0.676 nan 8.370 nan 0.000 0.514 283 Y N -1.573 118.695 120.300 -0.053 0.000 2.565 283 Y HA 0.405 4.954 4.550 -0.001 0.000 0.330 283 Y C -0.737 175.243 175.900 0.133 0.000 1.150 283 Y CA -1.330 56.830 58.100 0.100 0.000 1.055 283 Y CB 0.840 39.382 38.460 0.137 0.000 1.337 283 Y HN -0.390 nan 8.280 nan 0.000 0.457 284 E N 1.537 121.935 120.200 0.329 0.000 2.354 284 E HA 0.385 4.734 4.350 -0.002 0.000 0.269 284 E C -0.424 176.485 176.600 0.515 0.000 1.036 284 E CA 0.468 56.989 56.400 0.202 0.000 0.876 284 E CB 1.389 31.158 29.700 0.116 0.000 1.009 284 E HN 0.847 nan 8.360 nan 0.000 0.416 285 S N 1.567 117.495 115.700 0.381 0.000 2.949 285 S HA 0.284 4.753 4.470 -0.002 0.000 0.246 285 S C 0.691 175.582 174.600 0.485 0.000 0.899 285 S CA -0.179 58.360 58.200 0.565 0.000 1.091 285 S CB 0.351 63.796 63.200 0.409 0.000 1.199 285 S HN 0.446 nan 8.310 nan 0.000 0.507 286 G N 0.219 109.154 108.800 0.224 0.000 2.921 286 G HA2 0.209 4.168 3.960 -0.002 0.000 0.213 286 G HA3 0.209 4.168 3.960 -0.002 0.000 0.213 286 G C -0.086 174.834 174.900 0.034 0.000 1.143 286 G CA -0.272 44.834 45.100 0.011 0.000 0.764 286 G HN 0.551 nan 8.290 nan 0.000 0.542 287 Y N 1.546 122.040 120.300 0.323 0.000 2.624 287 Y HA 0.324 4.874 4.550 -0.001 0.000 0.354 287 Y C 0.456 176.577 175.900 0.368 0.000 1.051 287 Y CA -0.126 58.152 58.100 0.295 0.000 1.377 287 Y CB 0.495 39.136 38.460 0.301 0.000 1.168 287 Y HN 0.084 nan 8.280 nan 0.000 0.525 288 E N 4.455 124.917 120.200 0.437 0.000 2.255 288 E HA 0.325 4.674 4.350 -0.002 0.000 0.256 288 E C -0.244 176.580 176.600 0.372 0.000 0.887 288 E CA -0.679 56.002 56.400 0.470 0.000 0.782 288 E CB 0.466 30.449 29.700 0.471 0.000 1.214 288 E HN 0.724 nan 8.360 nan 0.000 0.417 289 R N 2.025 122.716 120.500 0.319 0.000 3.875 289 R HA -0.227 4.113 4.340 -0.002 0.000 0.321 289 R C -0.392 175.986 176.300 0.130 0.000 1.196 289 R CA 1.584 57.778 56.100 0.157 0.000 0.868 289 R CB -1.784 28.585 30.300 0.114 0.000 1.333 289 R HN 0.712 nan 8.270 nan 0.000 0.522 290 R N -0.834 119.780 120.500 0.190 0.000 2.716 290 R HA 0.747 5.087 4.340 -0.002 0.000 0.271 290 R C -1.174 175.237 176.300 0.184 0.000 1.028 290 R CA -1.196 55.003 56.100 0.165 0.000 0.883 290 R CB 1.449 31.864 30.300 0.192 0.000 1.250 290 R HN -0.016 nan 8.270 nan 0.000 0.465 291 L N 0.654 121.880 121.223 0.005 0.000 2.393 291 L HA 0.611 4.950 4.340 -0.002 0.000 0.260 291 L C -2.381 174.226 176.870 -0.437 0.000 1.002 291 L CA -2.429 52.205 54.840 -0.343 0.000 0.818 291 L CB 3.014 44.712 42.059 -0.602 0.000 1.369 291 L HN 0.570 nan 8.230 nan 0.000 0.412 292 P HA 0.022 nan 4.420 nan 0.000 0.271 292 P C -1.131 176.159 177.300 -0.017 0.000 1.218 292 P CA -0.167 62.660 63.100 -0.454 0.000 0.780 292 P CB 0.613 31.906 31.700 -0.678 0.000 0.901 293 D N 3.032 123.450 120.400 0.030 0.000 2.450 293 D HA 0.043 4.682 4.640 -0.002 0.000 0.247 293 D C -1.421 174.915 176.300 0.060 0.000 1.162 293 D CA -1.370 52.673 54.000 0.072 0.000 0.879 293 D CB 0.412 41.234 40.800 0.037 0.000 1.163 293 D HN 0.163 nan 8.370 nan 0.000 0.472 294 P HA -0.088 nan 4.420 nan 0.000 0.230 294 P C 0.663 177.981 177.300 0.030 0.000 1.158 294 P CA 0.420 63.540 63.100 0.032 0.000 0.769 294 P CB 0.358 32.026 31.700 -0.054 0.000 0.807 295 V N -0.873 119.047 119.914 0.009 0.000 2.908 295 V HA 0.058 4.177 4.120 -0.002 0.000 0.240 295 V C 1.882 177.978 176.094 0.004 0.000 1.117 295 V CA 1.263 63.570 62.300 0.011 0.000 1.133 295 V CB -0.470 31.352 31.823 -0.002 0.000 0.857 295 V HN 0.010 nan 8.190 nan 0.000 0.478 296 K N -0.022 120.377 120.400 -0.001 0.000 2.361 296 K HA 0.062 4.381 4.320 -0.002 0.000 0.196 296 K C 0.131 176.721 176.600 -0.015 0.000 1.039 296 K CA 0.624 56.909 56.287 -0.004 0.000 1.001 296 K CB 0.251 32.752 32.500 0.002 0.000 0.795 296 K HN 0.322 nan 8.250 nan 0.000 0.495 297 D N 0.704 121.086 120.400 -0.029 0.000 2.788 297 D HA 0.106 4.745 4.640 -0.002 0.000 0.289 297 D C 0.789 177.011 176.300 -0.129 0.000 1.340 297 D CA 0.001 53.968 54.000 -0.056 0.000 0.831 297 D CB 0.438 41.215 40.800 -0.040 0.000 1.103 297 D HN 0.035 nan 8.370 nan 0.000 0.476 298 L N 0.706 121.849 121.223 -0.133 0.000 2.456 298 L HA -0.124 4.215 4.340 -0.002 0.000 0.224 298 L C 2.506 179.192 176.870 -0.306 0.000 1.148 298 L CA 0.781 55.483 54.840 -0.231 0.000 0.825 298 L CB -0.253 41.703 42.059 -0.171 0.000 0.937 298 L HN 0.112 nan 8.230 nan 0.000 0.450 299 K N 0.661 120.909 120.400 -0.254 0.000 2.211 299 K HA -0.152 4.167 4.320 -0.002 0.000 0.204 299 K C 1.795 177.928 176.600 -0.779 0.000 1.047 299 K CA 1.786 57.861 56.287 -0.353 0.000 0.935 299 K CB -0.749 31.653 32.500 -0.163 0.000 0.728 299 K HN 0.361 nan 8.250 nan 0.000 0.452 300 V N 0.597 120.113 119.914 -0.663 0.000 2.867 300 V HA -0.179 3.940 4.120 -0.002 0.000 0.260 300 V C 2.307 177.923 176.094 -0.797 0.000 1.099 300 V CA 1.963 63.715 62.300 -0.912 0.000 1.122 300 V CB -1.400 29.977 31.823 -0.745 0.000 0.708 300 V HN 0.552 nan 8.190 nan 0.000 0.490 301 T N -2.070 112.171 114.554 -0.523 0.000 3.113 301 T HA -0.082 4.267 4.350 -0.002 0.000 0.263 301 T C 1.658 176.213 174.700 -0.241 0.000 1.143 301 T CA 1.296 63.226 62.100 -0.282 0.000 1.090 301 T CB -0.461 68.147 68.868 -0.433 0.000 0.922 301 T HN 0.660 nan 8.240 nan 0.000 0.521 302 Q N 0.118 119.633 119.800 -0.475 0.000 2.432 302 Q HA 0.193 4.532 4.340 -0.002 0.000 0.205 302 Q C -0.253 175.792 176.000 0.074 0.000 0.945 302 Q CA 0.116 55.799 55.803 -0.199 0.000 0.924 302 Q CB 0.062 28.689 28.738 -0.185 0.000 1.016 302 Q HN 0.920 nan 8.270 nan 0.000 0.503 303 W N -1.300 120.152 121.300 0.253 0.000 3.083 303 W HA 0.492 5.151 4.660 -0.001 0.000 0.333 303 W C -1.204 175.551 176.519 0.395 0.000 1.217 303 W CA -1.295 56.218 57.345 0.280 0.000 1.170 303 W CB 0.429 30.055 29.460 0.276 0.000 1.437 303 W HN -0.330 nan 8.180 nan 0.000 0.557 304 D N 2.081 122.854 120.400 0.622 0.000 2.372 304 D HA 0.191 4.830 4.640 -0.002 0.000 0.243 304 D C -0.156 176.653 176.300 0.849 0.000 1.121 304 D CA 0.820 55.151 54.000 0.552 0.000 0.898 304 D CB 0.599 41.613 40.800 0.357 0.000 1.202 304 D HN 0.570 nan 8.370 nan 0.000 0.428 305 W N 0.578 122.199 121.300 0.534 0.000 3.248 305 W HA 0.478 5.137 4.660 -0.002 0.000 0.311 305 W C -1.501 175.337 176.519 0.532 0.000 1.258 305 W CA -0.836 56.879 57.345 0.616 0.000 1.191 305 W CB 0.906 30.771 29.460 0.676 0.000 1.389 305 W HN 0.295 nan 8.180 nan 0.000 0.561 306 E N 1.793 122.468 120.200 0.793 0.000 2.263 306 E HA 0.596 4.945 4.350 -0.002 0.000 0.268 306 E C -1.282 175.732 176.600 0.690 0.000 0.884 306 E CA -0.460 56.254 56.400 0.523 0.000 0.766 306 E CB 2.203 32.233 29.700 0.550 0.000 1.196 306 E HN 0.633 nan 8.360 nan 0.000 0.416 307 A N 2.654 125.772 122.820 0.497 0.000 2.306 307 A HA 0.702 5.021 4.320 -0.002 0.000 0.330 307 A C -0.279 177.561 177.584 0.426 0.000 1.146 307 A CA -0.542 51.830 52.037 0.558 0.000 0.827 307 A CB 0.543 19.843 19.000 0.501 0.000 1.178 307 A HN 0.792 nan 8.150 nan 0.000 0.490 308 C N 0.779 120.370 119.300 0.486 0.000 2.707 308 C HA 0.950 5.409 4.460 -0.002 0.000 0.313 308 C C -0.418 174.837 174.990 0.442 0.000 1.209 308 C CA -0.791 58.523 59.018 0.492 0.000 1.635 308 C CB 0.373 28.504 27.740 0.652 0.000 2.206 308 C HN 1.199 nan 8.230 nan 0.000 0.485 309 M N 1.573 121.357 119.600 0.307 0.000 2.622 309 M HA 0.784 5.263 4.480 -0.002 0.000 0.276 309 M C -0.537 175.577 176.300 -0.310 0.000 1.265 309 M CA -0.163 55.151 55.300 0.023 0.000 0.850 309 M CB 2.097 34.687 32.600 -0.017 0.000 1.720 309 M HN 0.861 nan 8.290 nan 0.000 0.465 310 T N -1.357 112.850 114.554 -0.578 0.000 2.945 310 T HA 0.622 4.971 4.350 -0.002 0.000 0.286 310 T C 0.675 175.068 174.700 -0.511 0.000 1.025 310 T CA -0.886 60.767 62.100 -0.745 0.000 1.039 310 T CB 1.581 69.803 68.868 -1.077 0.000 1.068 310 T HN 0.717 nan 8.240 nan 0.000 0.497 311 I N 0.558 120.809 120.570 -0.532 0.000 2.296 311 I HA 0.138 4.307 4.170 -0.002 0.000 0.242 311 I C -1.572 174.147 176.117 -0.663 0.000 1.087 311 I CA -0.442 60.550 61.300 -0.513 0.000 1.393 311 I CB -0.835 36.916 38.000 -0.415 0.000 1.093 311 I HN 0.440 nan 8.210 nan 0.000 0.421 312 P HA -0.021 nan 4.420 nan 0.000 0.286 312 P C 0.519 177.494 177.300 -0.542 0.000 1.293 312 P CA 0.034 62.616 63.100 -0.863 0.000 0.770 312 P CB 0.459 31.437 31.700 -1.204 0.000 1.206 313 E N -0.139 119.824 120.200 -0.396 0.000 2.072 313 E HA -0.203 4.147 4.350 -0.002 0.000 0.191 313 E C 0.215 176.646 176.600 -0.281 0.000 0.985 313 E CA 1.196 57.444 56.400 -0.254 0.000 0.801 313 E CB -0.051 29.553 29.700 -0.160 0.000 0.750 313 E HN 0.253 nan 8.360 nan 0.000 0.452 314 N N 0.273 118.787 118.700 -0.310 0.000 2.946 314 N HA 0.054 4.794 4.740 -0.002 0.000 0.213 314 N C -2.195 173.177 175.510 -0.230 0.000 1.440 314 N CA -0.266 52.622 53.050 -0.269 0.000 0.745 314 N CB 0.803 39.235 38.487 -0.093 0.000 1.471 314 N HN -0.038 nan 8.380 nan 0.000 0.569 315 Q N 1.533 121.094 119.800 -0.398 0.000 2.269 315 Q HA 0.267 4.606 4.340 -0.002 0.000 0.263 315 Q C -0.192 175.611 176.000 -0.330 0.000 0.983 315 Q CA -0.321 55.371 55.803 -0.184 0.000 0.777 315 Q CB 1.065 29.730 28.738 -0.121 0.000 1.273 315 Q HN 0.525 nan 8.270 nan 0.000 0.440 316 W N 1.597 122.815 121.300 -0.136 0.000 2.780 316 W HA 0.266 4.925 4.660 -0.001 0.000 0.272 316 W C 1.366 177.796 176.519 -0.149 0.000 1.116 316 W CA 0.420 57.538 57.345 -0.378 0.000 1.600 316 W CB -0.019 28.878 29.460 -0.939 0.000 1.086 316 W HN 0.644 nan 8.180 nan 0.000 0.584 317 G N -0.148 108.724 108.800 0.119 0.000 2.569 317 G HA2 0.059 4.018 3.960 -0.002 0.000 0.249 317 G HA3 0.059 4.018 3.960 -0.002 0.000 0.249 317 G C -1.306 173.870 174.900 0.460 0.000 1.216 317 G CA -0.583 44.709 45.100 0.320 0.000 0.845 317 G HN 0.058 nan 8.290 nan 0.000 0.568 318 Y N 1.661 122.241 120.300 0.465 0.000 2.802 318 Y HA 0.070 4.619 4.550 -0.002 0.000 0.333 318 Y C 0.483 176.610 175.900 0.378 0.000 1.244 318 Y CA 0.391 58.706 58.100 0.359 0.000 1.558 318 Y CB -0.002 38.628 38.460 0.284 0.000 1.233 318 Y HN 0.515 nan 8.280 nan 0.000 0.547 319 H N 7.400 126.263 119.070 -0.345 0.000 2.489 319 H HA 0.205 4.761 4.556 -0.001 0.000 0.343 319 H C 0.507 175.433 175.328 -0.669 0.000 1.086 319 H CA -0.493 55.426 56.048 -0.216 0.000 1.198 319 H CB 1.696 31.542 29.762 0.140 0.000 1.490 319 H HN 0.902 nan 8.280 nan 0.000 0.504 320 K N 2.361 122.587 120.400 -0.290 0.000 2.211 320 K HA -0.089 4.230 4.320 -0.002 0.000 0.203 320 K C -0.221 176.421 176.600 0.071 0.000 1.050 320 K CA 1.084 57.308 56.287 -0.104 0.000 0.945 320 K CB 0.441 33.007 32.500 0.109 0.000 0.732 320 K HN 0.181 nan 8.250 nan 0.000 0.451 321 D N -0.128 120.500 120.400 0.380 0.000 2.432 321 D HA 0.085 4.724 4.640 -0.002 0.000 0.265 321 D C -0.655 175.798 176.300 0.255 0.000 1.160 321 D CA -0.713 53.448 54.000 0.267 0.000 0.911 321 D CB 0.159 41.112 40.800 0.254 0.000 1.052 321 D HN 0.148 nan 8.370 nan 0.000 0.508 322 W N 1.826 123.089 121.300 -0.061 0.000 3.077 322 W HA 0.003 4.661 4.660 -0.002 0.000 0.245 322 W C 2.119 178.567 176.519 -0.119 0.000 1.316 322 W CA 0.247 57.513 57.345 -0.130 0.000 1.537 322 W CB -0.578 28.811 29.460 -0.119 0.000 1.131 322 W HN 0.428 nan 8.180 nan 0.000 0.695 323 S N -0.961 114.807 115.700 0.112 0.000 2.561 323 S HA -0.060 4.409 4.470 -0.002 0.000 0.225 323 S C 1.618 176.213 174.600 -0.009 0.000 0.977 323 S CA 0.512 58.735 58.200 0.039 0.000 0.926 323 S CB -0.565 62.663 63.200 0.046 0.000 0.769 323 S HN 0.281 nan 8.310 nan 0.000 0.533 324 L N 1.717 122.916 121.223 -0.040 0.000 2.395 324 L HA 0.150 4.489 4.340 -0.002 0.000 0.218 324 L C 1.306 178.114 176.870 -0.104 0.000 1.130 324 L CA 0.552 55.346 54.840 -0.076 0.000 0.826 324 L CB -0.513 41.473 42.059 -0.121 0.000 0.941 324 L HN 0.575 nan 8.230 nan 0.000 0.451 325 S N -2.967 112.652 115.700 -0.136 0.000 2.671 325 S HA 0.332 4.801 4.470 -0.002 0.000 0.277 325 S C -1.031 173.497 174.600 -0.120 0.000 1.165 325 S CA -0.819 57.304 58.200 -0.128 0.000 0.822 325 S CB 1.219 64.303 63.200 -0.193 0.000 1.150 325 S HN 0.015 nan 8.310 nan 0.000 0.479 326 Y N 1.245 121.435 120.300 -0.184 0.000 2.511 326 Y HA 0.503 5.051 4.550 -0.003 0.000 0.332 326 Y C -0.535 175.212 175.900 -0.254 0.000 1.177 326 Y CA 0.029 58.024 58.100 -0.175 0.000 1.422 326 Y CB 0.565 38.940 38.460 -0.143 0.000 1.271 326 Y HN 0.559 nan 8.280 nan 0.000 0.550 327 V N 7.514 126.760 119.914 -1.113 0.000 2.384 327 V HA 0.268 4.388 4.120 -0.002 0.000 0.287 327 V C -0.399 175.096 176.094 -0.998 0.000 1.020 327 V CA -1.267 60.504 62.300 -0.881 0.000 0.850 327 V CB 1.315 32.824 31.823 -0.523 0.000 0.987 327 V HN 0.667 nan 8.190 nan 0.000 0.436 328 K N 2.670 122.740 120.400 -0.549 0.000 2.326 328 K HA 0.352 4.671 4.320 -0.002 0.000 0.275 328 K C 0.631 177.129 176.600 -0.169 0.000 1.018 328 K CA -0.184 55.958 56.287 -0.241 0.000 0.962 328 K CB 0.746 33.165 32.500 -0.135 0.000 0.953 328 K HN 0.862 nan 8.250 nan 0.000 0.475 329 T N -0.358 114.159 114.554 -0.063 0.000 2.849 329 T HA 0.160 4.509 4.350 -0.002 0.000 0.284 329 T C -1.871 172.810 174.700 -0.032 0.000 1.004 329 T CA -1.886 60.196 62.100 -0.031 0.000 1.021 329 T CB 1.086 69.964 68.868 0.017 0.000 1.013 329 T HN 0.218 nan 8.240 nan 0.000 0.527 330 P HA -0.054 nan 4.420 nan 0.000 0.215 330 P C 1.567 178.834 177.300 -0.056 0.000 1.157 330 P CA 1.075 64.160 63.100 -0.026 0.000 0.874 330 P CB -0.113 31.592 31.700 0.008 0.000 0.790 331 I N -0.611 119.940 120.570 -0.032 0.000 2.286 331 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 331 I C 2.214 178.313 176.117 -0.031 0.000 1.115 331 I CA 1.449 62.731 61.300 -0.030 0.000 1.392 331 I CB -0.629 37.393 38.000 0.036 0.000 1.065 331 I HN -0.005 nan 8.210 nan 0.000 0.418 332 E N 0.119 120.303 120.200 -0.026 0.000 2.153 332 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 332 E C 2.288 178.835 176.600 -0.088 0.000 0.988 332 E CA 1.110 57.485 56.400 -0.042 0.000 0.811 332 E CB 0.064 29.768 29.700 0.007 0.000 0.746 332 E HN 0.328 nan 8.360 nan 0.000 0.466 333 V N 0.964 120.820 119.914 -0.096 0.000 2.407 333 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 333 V C 2.140 178.143 176.094 -0.150 0.000 1.041 333 V CA 1.221 63.450 62.300 -0.118 0.000 1.040 333 V CB -0.244 31.514 31.823 -0.109 0.000 0.671 333 V HN 0.232 nan 8.190 nan 0.000 0.455 334 I N 0.348 120.806 120.570 -0.185 0.000 2.286 334 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 334 I C 2.444 178.406 176.117 -0.258 0.000 1.115 334 I CA 1.763 62.891 61.300 -0.288 0.000 1.392 334 I CB -0.433 37.222 38.000 -0.576 0.000 1.065 334 I HN 0.404 nan 8.210 nan 0.000 0.418 335 D N 1.285 121.505 120.400 -0.301 0.000 2.104 335 D HA -0.218 4.422 4.640 -0.002 0.000 0.194 335 D C 2.309 178.347 176.300 -0.437 0.000 0.994 335 D CA 1.595 55.189 54.000 -0.676 0.000 0.830 335 D CB 0.084 40.545 40.800 -0.564 0.000 0.959 335 D HN 0.284 nan 8.370 nan 0.000 0.452 336 R N 0.003 120.353 120.500 -0.250 0.000 2.081 336 R HA -0.047 4.292 4.340 -0.002 0.000 0.235 336 R C 2.685 178.871 176.300 -0.190 0.000 1.131 336 R CA 0.857 56.847 56.100 -0.182 0.000 0.960 336 R CB -0.202 30.021 30.300 -0.128 0.000 0.856 336 R HN 0.312 nan 8.270 nan 0.000 0.436 337 I N 0.075 120.540 120.570 -0.174 0.000 2.163 337 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 337 I C 2.076 178.099 176.117 -0.157 0.000 1.085 337 I CA 1.300 62.516 61.300 -0.139 0.000 1.347 337 I CB -0.235 37.698 38.000 -0.112 0.000 1.044 337 I HN 0.002 nan 8.210 nan 0.000 0.408 338 V N -0.002 119.788 119.914 -0.207 0.000 2.548 338 V HA -0.299 3.820 4.120 -0.002 0.000 0.249 338 V C 2.375 178.210 176.094 -0.433 0.000 1.055 338 V CA 2.027 64.211 62.300 -0.193 0.000 1.065 338 V CB -0.999 30.841 31.823 0.030 0.000 0.681 338 V HN 0.524 nan 8.190 nan 0.000 0.462 339 H N 0.447 118.986 119.070 -0.885 0.000 2.319 339 H HA -0.187 4.368 4.556 -0.001 0.000 0.299 339 H C 2.277 177.453 175.328 -0.254 0.000 1.092 339 H CA 1.498 57.014 56.048 -0.887 0.000 1.302 339 H CB 0.085 29.472 29.762 -0.626 0.000 1.373 339 H HN 0.407 nan 8.280 nan 0.000 0.497 340 A N 0.360 123.148 122.820 -0.054 0.000 1.865 340 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 340 A C 2.660 180.198 177.584 -0.077 0.000 1.191 340 A CA 1.873 53.889 52.037 -0.035 0.000 0.623 340 A CB -1.001 17.899 19.000 -0.167 0.000 0.826 340 A HN 0.341 nan 8.150 nan 0.000 0.444 341 V N 1.050 120.915 119.914 -0.081 0.000 2.407 341 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 341 V C 2.957 179.107 176.094 0.093 0.000 1.055 341 V CA 2.320 64.601 62.300 -0.031 0.000 1.049 341 V CB -0.965 30.848 31.823 -0.018 0.000 0.662 341 V HN 0.841 nan 8.190 nan 0.000 0.455 342 S N -0.230 115.545 115.700 0.126 0.000 2.442 342 S HA -0.123 4.346 4.470 -0.002 0.000 0.236 342 S C 1.498 176.324 174.600 0.377 0.000 1.007 342 S CA 1.453 59.803 58.200 0.250 0.000 0.965 342 S CB -0.430 62.921 63.200 0.252 0.000 0.773 342 S HN 0.598 nan 8.310 nan 0.000 0.504 343 M N 0.748 120.563 119.600 0.360 0.000 2.673 343 M HA 0.376 4.855 4.480 -0.002 0.000 0.334 343 M C 1.125 177.708 176.300 0.471 0.000 1.211 343 M CA 0.291 55.834 55.300 0.404 0.000 0.962 343 M CB 0.860 33.711 32.600 0.418 0.000 1.343 343 M HN 0.499 nan 8.290 nan 0.000 0.511 344 G N 0.342 109.313 108.800 0.286 0.000 2.141 344 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.242 344 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.242 344 G C 0.122 174.878 174.900 -0.240 0.000 0.982 344 G CA -0.155 45.047 45.100 0.171 0.000 0.662 344 G HN 0.640 nan 8.290 nan 0.000 0.527 345 G N -0.679 107.677 108.800 -0.741 0.000 2.454 345 G HA2 0.612 4.571 3.960 -0.002 0.000 0.329 345 G HA3 0.612 4.571 3.960 -0.002 0.000 0.329 345 G C -0.437 174.022 174.900 -0.735 0.000 1.177 345 G CA -0.640 43.457 45.100 -1.672 0.000 0.951 345 G HN 0.243 nan 8.290 nan 0.000 0.485 346 N N -0.603 117.787 118.700 -0.517 0.000 2.495 346 N HA 0.650 5.389 4.740 -0.002 0.000 0.280 346 N C -0.350 175.076 175.510 -0.139 0.000 1.168 346 N CA -0.453 52.472 53.050 -0.208 0.000 0.978 346 N CB 1.714 40.145 38.487 -0.094 0.000 1.191 346 N HN 0.456 nan 8.380 nan 0.000 0.497 347 M N 0.830 120.397 119.600 -0.057 0.000 2.395 347 M HA 0.533 5.012 4.480 -0.002 0.000 0.307 347 M C -1.955 174.330 176.300 -0.026 0.000 1.091 347 M CA -0.780 54.517 55.300 -0.007 0.000 0.919 347 M CB 1.674 34.251 32.600 -0.038 0.000 1.662 347 M HN 0.189 nan 8.290 nan 0.000 0.440 348 V N 5.177 125.108 119.914 0.028 0.000 2.444 348 V HA 0.607 4.726 4.120 -0.002 0.000 0.294 348 V C -0.859 175.310 176.094 0.124 0.000 1.022 348 V CA -0.885 61.399 62.300 -0.027 0.000 0.850 348 V CB 1.608 33.366 31.823 -0.108 0.000 0.992 348 V HN 0.690 nan 8.190 nan 0.000 0.426 349 V N 4.177 124.138 119.914 0.078 0.000 2.383 349 V HA 0.344 4.463 4.120 -0.002 0.000 0.275 349 V C 0.204 176.359 176.094 0.101 0.000 1.036 349 V CA -0.568 61.755 62.300 0.039 0.000 0.889 349 V CB 1.476 33.283 31.823 -0.027 0.000 0.985 349 V HN 0.948 nan 8.190 nan 0.000 0.459 350 N N 3.512 122.222 118.700 0.018 0.000 2.518 350 N HA 0.527 5.266 4.740 -0.002 0.000 0.283 350 N C -1.271 174.122 175.510 -0.196 0.000 1.119 350 N CA -0.123 53.017 53.050 0.150 0.000 0.983 350 N CB 0.648 39.216 38.487 0.135 0.000 1.139 350 N HN 0.419 nan 8.380 nan 0.000 0.465 351 F N 0.330 120.450 119.950 0.284 0.000 2.551 351 F HA 0.494 5.020 4.527 -0.002 0.000 0.316 351 F C 0.873 176.865 175.800 0.319 0.000 1.089 351 F CA -0.949 57.223 58.000 0.286 0.000 0.915 351 F CB 2.466 41.646 39.000 0.300 0.000 1.186 351 F HN 0.538 nan 8.300 nan 0.000 0.456 352 G N 3.293 112.365 108.800 0.454 0.000 3.205 352 G HA2 0.535 4.494 3.960 -0.002 0.000 0.343 352 G HA3 0.535 4.494 3.960 -0.002 0.000 0.343 352 G C -3.062 172.009 174.900 0.285 0.000 1.305 352 G CA -1.618 43.741 45.100 0.432 0.000 1.120 352 G HN 0.205 nan 8.290 nan 0.000 0.472 353 P HA 0.036 nan 4.420 nan 0.000 0.268 353 P C 0.345 177.499 177.300 -0.242 0.000 1.208 353 P CA 0.028 62.763 63.100 -0.608 0.000 0.777 353 P CB 0.758 31.574 31.700 -1.473 0.000 0.875 354 Q N 0.859 120.421 119.800 -0.396 0.000 2.492 354 Q HA 0.210 4.549 4.340 -0.002 0.000 0.238 354 Q C 1.540 177.483 176.000 -0.094 0.000 1.045 354 Q CA -0.110 55.408 55.803 -0.475 0.000 0.934 354 Q CB 0.285 28.738 28.738 -0.475 0.000 1.276 354 Q HN 0.473 nan 8.270 nan 0.000 0.521 355 A N 1.792 124.506 122.820 -0.177 0.000 1.978 355 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 355 A C 1.300 178.788 177.584 -0.160 0.000 1.170 355 A CA 2.073 54.053 52.037 -0.096 0.000 0.636 355 A CB -0.460 18.447 19.000 -0.154 0.000 0.810 355 A HN 0.884 nan 8.150 nan 0.000 0.448 356 D N -2.540 117.774 120.400 -0.144 0.000 2.355 356 D HA 0.268 4.907 4.640 -0.002 0.000 0.218 356 D C 1.175 177.453 176.300 -0.038 0.000 1.004 356 D CA 1.023 54.946 54.000 -0.129 0.000 0.880 356 D CB -0.499 40.235 40.800 -0.110 0.000 0.911 356 D HN 0.844 nan 8.370 nan 0.000 0.528 357 G N -0.124 108.707 108.800 0.053 0.000 2.159 357 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.227 357 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.227 357 G C -0.274 174.679 174.900 0.088 0.000 0.986 357 G CA 0.110 45.310 45.100 0.166 0.000 0.651 357 G HN 0.561 nan 8.290 nan 0.000 0.523 358 D N -0.635 119.707 120.400 -0.097 0.000 2.384 358 D HA 0.710 5.350 4.640 -0.002 0.000 0.250 358 D C -0.149 175.931 176.300 -0.367 0.000 1.029 358 D CA -0.752 53.185 54.000 -0.106 0.000 0.990 358 D CB 0.789 41.575 40.800 -0.023 0.000 1.175 358 D HN -0.032 nan 8.370 nan 0.000 0.532 359 F N 0.789 120.599 119.950 -0.232 0.000 2.421 359 F HA 0.345 4.872 4.527 -0.001 0.000 0.337 359 F C 1.119 176.846 175.800 -0.121 0.000 1.105 359 F CA -1.040 56.829 58.000 -0.218 0.000 1.049 359 F CB 1.021 39.858 39.000 -0.271 0.000 1.139 359 F HN 0.147 nan 8.300 nan 0.000 0.479 360 R N 4.170 124.708 120.500 0.063 0.000 2.756 360 R HA 0.097 4.436 4.340 -0.002 0.000 0.264 360 R C -2.098 174.209 176.300 0.011 0.000 1.026 360 R CA -0.977 55.124 56.100 0.001 0.000 1.121 360 R CB -0.184 30.064 30.300 -0.087 0.000 0.999 360 R HN 0.309 nan 8.270 nan 0.000 0.449 361 P HA -0.200 nan 4.420 nan 0.000 0.216 361 P C 0.365 177.678 177.300 0.022 0.000 1.153 361 P CA 1.556 64.659 63.100 0.006 0.000 0.858 361 P CB 0.136 31.835 31.700 -0.001 0.000 0.789 362 E N 0.116 120.318 120.200 0.003 0.000 2.153 362 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 362 E C 2.089 178.766 176.600 0.128 0.000 0.988 362 E CA 1.109 57.552 56.400 0.071 0.000 0.811 362 E CB -0.546 29.231 29.700 0.129 0.000 0.746 362 E HN 0.473 nan 8.360 nan 0.000 0.466 363 E N 0.535 120.817 120.200 0.137 0.000 2.112 363 E HA -0.067 4.282 4.350 -0.002 0.000 0.190 363 E C 1.788 178.517 176.600 0.214 0.000 0.979 363 E CA 0.576 57.145 56.400 0.282 0.000 0.814 363 E CB 0.050 30.026 29.700 0.460 0.000 0.762 363 E HN 0.155 nan 8.360 nan 0.000 0.460 364 K N 0.843 121.294 120.400 0.084 0.000 2.063 364 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 364 K C 2.217 178.831 176.600 0.022 0.000 1.048 364 K CA 1.176 57.459 56.287 -0.008 0.000 0.928 364 K CB -0.162 32.328 32.500 -0.017 0.000 0.713 364 K HN 0.032 nan 8.250 nan 0.000 0.442 365 A N 1.439 124.289 122.820 0.050 0.000 1.877 365 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 365 A C 2.173 179.797 177.584 0.066 0.000 1.186 365 A CA 1.694 53.761 52.037 0.050 0.000 0.620 365 A CB -0.444 18.586 19.000 0.050 0.000 0.822 365 A HN 0.261 nan 8.150 nan 0.000 0.443 366 M N 0.349 120.007 119.600 0.098 0.000 2.086 366 M HA -0.054 4.425 4.480 -0.002 0.000 0.261 366 M C 2.150 178.527 176.300 0.127 0.000 1.067 366 M CA 1.990 57.352 55.300 0.104 0.000 1.116 366 M CB -0.676 31.988 32.600 0.107 0.000 1.348 366 M HN 0.358 nan 8.290 nan 0.000 0.407 367 A N -1.302 121.612 122.820 0.158 0.000 1.898 367 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 367 A C 2.189 179.796 177.584 0.039 0.000 1.181 367 A CA 2.209 54.303 52.037 0.095 0.000 0.620 367 A CB -1.405 17.543 19.000 -0.086 0.000 0.819 367 A HN 0.589 nan 8.150 nan 0.000 0.442 368 T N 0.439 115.006 114.554 0.022 0.000 2.684 368 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 368 T C 2.221 176.957 174.700 0.060 0.000 1.036 368 T CA 1.772 63.887 62.100 0.024 0.000 1.148 368 T CB -0.467 68.411 68.868 0.016 0.000 0.863 368 T HN 0.595 nan 8.240 nan 0.000 0.436 369 A N 1.052 123.915 122.820 0.073 0.000 1.898 369 A HA 0.029 4.348 4.320 -0.002 0.000 0.216 369 A C 2.313 179.980 177.584 0.138 0.000 1.181 369 A CA 1.073 53.169 52.037 0.098 0.000 0.620 369 A CB -0.763 18.284 19.000 0.080 0.000 0.819 369 A HN 0.516 nan 8.150 nan 0.000 0.442 370 I N -0.194 120.446 120.570 0.117 0.000 2.208 370 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 370 I C 2.667 178.904 176.117 0.200 0.000 1.097 370 I CA 1.258 62.645 61.300 0.145 0.000 1.363 370 I CB -0.668 37.396 38.000 0.107 0.000 1.051 370 I HN 0.413 nan 8.210 nan 0.000 0.413 371 G N 0.743 109.625 108.800 0.137 0.000 2.408 371 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 371 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 371 G C 1.738 176.710 174.900 0.120 0.000 1.150 371 G CA 0.343 45.514 45.100 0.117 0.000 0.776 371 G HN 0.285 nan 8.290 nan 0.000 0.542 372 K N -0.698 119.776 120.400 0.123 0.000 2.057 372 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 372 K C 2.139 178.817 176.600 0.130 0.000 1.049 372 K CA 1.234 57.580 56.287 0.098 0.000 0.931 372 K CB -0.249 32.311 32.500 0.100 0.000 0.714 372 K HN 0.500 nan 8.250 nan 0.000 0.440 373 W N 1.387 122.721 121.300 0.058 0.000 2.407 373 W HA -0.130 4.526 4.660 -0.006 0.000 0.305 373 W C 2.028 178.608 176.519 0.103 0.000 1.196 373 W CA 0.962 58.385 57.345 0.130 0.000 1.311 373 W CB 0.028 29.581 29.460 0.155 0.000 1.135 373 W HN -0.102 nan 8.180 nan 0.000 0.514 374 M N 0.500 120.331 119.600 0.386 0.000 2.202 374 M HA -0.222 4.257 4.480 -0.002 0.000 0.262 374 M C 1.738 178.041 176.300 0.006 0.000 1.063 374 M CA 1.858 57.267 55.300 0.181 0.000 1.097 374 M CB -2.044 30.691 32.600 0.225 0.000 1.382 374 M HN 0.219 nan 8.290 nan 0.000 0.413 375 N N 0.285 118.981 118.700 -0.007 0.000 2.166 375 N HA -0.156 4.583 4.740 -0.002 0.000 0.186 375 N C 1.792 177.175 175.510 -0.212 0.000 1.019 375 N CA 1.352 54.364 53.050 -0.064 0.000 0.856 375 N CB 0.028 38.484 38.487 -0.052 0.000 0.993 375 N HN 0.269 nan 8.380 nan 0.000 0.426 376 R N -1.752 118.504 120.500 -0.407 0.000 2.066 376 R HA 0.037 4.376 4.340 -0.002 0.000 0.224 376 R C 0.817 176.590 176.300 -0.879 0.000 1.122 376 R CA 1.250 56.896 56.100 -0.757 0.000 0.974 376 R CB 0.003 29.567 30.300 -1.225 0.000 0.871 376 R HN 0.321 nan 8.270 nan 0.000 0.435 377 Y N -1.701 118.221 120.300 -0.630 0.000 2.481 377 Y HA 0.341 4.888 4.550 -0.005 0.000 0.247 377 Y C 1.734 177.297 175.900 -0.561 0.000 1.151 377 Y CA -0.062 57.570 58.100 -0.780 0.000 1.238 377 Y CB 0.352 37.851 38.460 -1.602 0.000 1.179 377 Y HN 0.137 nan 8.280 nan 0.000 0.524 378 G N 0.523 109.157 108.800 -0.277 0.000 2.499 378 G HA2 -0.311 3.649 3.960 -0.002 0.000 0.221 378 G HA3 -0.311 3.649 3.960 -0.002 0.000 0.221 378 G C 1.772 176.526 174.900 -0.245 0.000 1.109 378 G CA 0.904 45.830 45.100 -0.290 0.000 0.749 378 G HN 0.319 nan 8.290 nan 0.000 0.568 379 K N 0.513 120.810 120.400 -0.172 0.000 2.211 379 K HA 0.012 4.331 4.320 -0.002 0.000 0.204 379 K C 2.337 178.662 176.600 -0.459 0.000 1.047 379 K CA 1.069 57.243 56.287 -0.187 0.000 0.935 379 K CB -0.173 32.224 32.500 -0.171 0.000 0.728 379 K HN 0.279 nan 8.250 nan 0.000 0.452 380 A N 0.013 122.478 122.820 -0.593 0.000 2.275 380 A HA 0.121 4.441 4.320 -0.002 0.000 0.212 380 A C 1.390 178.839 177.584 -0.225 0.000 1.201 380 A CA 0.095 51.715 52.037 -0.694 0.000 0.843 380 A CB 0.376 19.052 19.000 -0.540 0.000 0.873 380 A HN 0.117 nan 8.150 nan 0.000 0.492 381 V N -1.957 117.825 119.914 -0.221 0.000 3.001 381 V HA 0.107 4.226 4.120 -0.002 0.000 0.228 381 V C 0.373 176.384 176.094 -0.138 0.000 1.204 381 V CA -0.056 62.132 62.300 -0.187 0.000 1.247 381 V CB -0.907 30.741 31.823 -0.292 0.000 1.093 381 V HN 0.419 nan 8.190 nan 0.000 0.504 382 Y N 1.059 121.361 120.300 0.004 0.000 2.721 382 Y HA 0.386 4.936 4.550 -0.001 0.000 0.329 382 Y C 1.175 177.085 175.900 0.016 0.000 1.211 382 Y CA 0.083 58.187 58.100 0.007 0.000 1.512 382 Y CB -0.580 37.879 38.460 -0.001 0.000 1.249 382 Y HN 0.420 nan 8.280 nan 0.000 0.549 383 A N 0.536 123.466 122.820 0.183 0.000 2.899 383 A HA -0.247 4.072 4.320 -0.002 0.000 0.257 383 A C 0.273 177.930 177.584 0.122 0.000 1.335 383 A CA 0.605 52.720 52.037 0.129 0.000 0.924 383 A CB -2.129 16.945 19.000 0.123 0.000 1.105 383 A HN 0.672 nan 8.150 nan 0.000 0.765 384 C N -0.493 118.874 119.300 0.112 0.000 2.354 384 C HA 0.915 5.375 4.460 -0.002 0.000 0.381 384 C C 0.483 175.545 174.990 0.120 0.000 1.240 384 C CA 0.060 59.156 59.018 0.130 0.000 2.089 384 C CB 1.606 29.422 27.740 0.126 0.000 2.234 384 C HN 0.753 nan 8.230 nan 0.000 0.544 385 D N -2.216 118.271 120.400 0.146 0.000 2.713 385 D HA 0.192 4.832 4.640 -0.002 0.000 0.306 385 D C -1.551 174.877 176.300 0.214 0.000 1.299 385 D CA -0.450 53.648 54.000 0.165 0.000 0.823 385 D CB 0.749 41.642 40.800 0.155 0.000 1.353 385 D HN 0.467 nan 8.370 nan 0.000 0.447 386 Y N 1.148 121.521 120.300 0.121 0.000 2.717 386 Y HA 0.315 4.864 4.550 -0.001 0.000 0.330 386 Y C 0.762 176.732 175.900 0.117 0.000 1.217 386 Y CA 0.765 58.944 58.100 0.133 0.000 1.506 386 Y CB 0.818 39.357 38.460 0.133 0.000 1.268 386 Y HN 0.352 nan 8.280 nan 0.000 0.561 387 A N 4.206 126.768 122.820 -0.431 0.000 2.095 387 A HA 0.335 4.654 4.320 -0.002 0.000 0.212 387 A C 1.775 179.114 177.584 -0.409 0.000 1.162 387 A CA 0.605 52.427 52.037 -0.357 0.000 0.753 387 A CB -0.814 17.994 19.000 -0.321 0.000 0.840 387 A HN 1.778 nan 8.150 nan 0.000 0.468 388 G N -2.112 106.092 108.800 -0.993 0.000 2.141 388 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.242 388 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.242 388 G C -0.147 174.707 174.900 -0.076 0.000 0.982 388 G CA 0.248 45.052 45.100 -0.493 0.000 0.662 388 G HN 0.282 nan 8.290 nan 0.000 0.527 389 F N 1.191 120.892 119.950 -0.415 0.000 2.425 389 F HA 0.558 5.084 4.527 -0.002 0.000 0.331 389 F C 0.898 176.627 175.800 -0.117 0.000 1.085 389 F CA -1.604 56.181 58.000 -0.358 0.000 1.028 389 F CB 1.049 39.498 39.000 -0.917 0.000 1.177 389 F HN 0.077 nan 8.300 nan 0.000 0.487 390 E N 1.148 121.416 120.200 0.112 0.000 2.384 390 E HA 0.058 4.407 4.350 -0.002 0.000 0.266 390 E C -0.396 176.330 176.600 0.209 0.000 1.012 390 E CA -0.416 56.065 56.400 0.134 0.000 0.901 390 E CB 0.654 30.398 29.700 0.074 0.000 0.967 390 E HN 0.244 nan 8.360 nan 0.000 0.435 391 K N 2.886 123.362 120.400 0.125 0.000 2.448 391 K HA -0.047 4.272 4.320 -0.002 0.000 0.278 391 K C -0.471 176.049 176.600 -0.134 0.000 1.009 391 K CA 0.459 56.751 56.287 0.007 0.000 0.995 391 K CB 0.526 32.994 32.500 -0.053 0.000 0.917 391 K HN 0.262 nan 8.250 nan 0.000 0.481 392 Q N 2.456 121.994 119.800 -0.436 0.000 2.359 392 Q HA 0.195 4.534 4.340 -0.002 0.000 0.275 392 Q C -0.073 175.457 176.000 -0.782 0.000 1.082 392 Q CA -0.685 54.755 55.803 -0.605 0.000 0.849 392 Q CB 1.426 29.683 28.738 -0.802 0.000 1.377 392 Q HN 0.643 nan 8.270 nan 0.000 0.452 393 D N 0.518 120.613 120.400 -0.508 0.000 2.264 393 D HA -0.111 4.528 4.640 -0.002 0.000 0.208 393 D C 1.624 177.729 176.300 -0.325 0.000 0.966 393 D CA 0.894 54.689 54.000 -0.341 0.000 0.864 393 D CB 0.133 40.849 40.800 -0.141 0.000 0.933 393 D HN 0.642 nan 8.370 nan 0.000 0.499 394 W N 0.925 122.131 121.300 -0.156 0.000 2.699 394 W HA 0.279 4.941 4.660 0.005 0.000 0.249 394 W C 0.669 177.070 176.519 -0.197 0.000 1.280 394 W CA 0.516 57.764 57.345 -0.161 0.000 1.345 394 W CB -0.191 29.176 29.460 -0.154 0.000 1.128 394 W HN -0.021 nan 8.180 nan 0.000 0.642 395 G N 0.356 108.881 108.800 -0.459 0.000 2.470 395 G HA2 0.213 4.172 3.960 -0.002 0.000 0.145 395 G HA3 0.213 4.172 3.960 -0.002 0.000 0.145 395 G C -2.100 172.283 174.900 -0.861 0.000 1.223 395 G CA -0.936 43.935 45.100 -0.382 0.000 1.058 395 G HN 0.099 nan 8.290 nan 0.000 0.469 396 Y N -0.532 119.735 120.300 -0.055 0.000 2.512 396 Y HA 0.726 5.275 4.550 -0.001 0.000 0.348 396 Y C -0.753 175.173 175.900 0.045 0.000 0.990 396 Y CA -0.832 57.230 58.100 -0.063 0.000 1.033 396 Y CB 1.954 40.456 38.460 0.069 0.000 1.259 396 Y HN 0.552 nan 8.280 nan 0.000 0.461 397 Y N 0.696 121.147 120.300 0.251 0.000 2.352 397 Y HA 0.587 5.138 4.550 0.001 0.000 0.326 397 Y C 0.559 176.564 175.900 0.174 0.000 1.166 397 Y CA -0.680 57.532 58.100 0.187 0.000 1.182 397 Y CB 1.835 40.289 38.460 -0.010 0.000 1.216 397 Y HN 0.585 nan 8.280 nan 0.000 0.474 398 T N 0.258 115.018 114.554 0.343 0.000 2.906 398 T HA 0.620 4.969 4.350 -0.002 0.000 0.295 398 T C -1.070 173.772 174.700 0.236 0.000 1.075 398 T CA -1.249 61.015 62.100 0.273 0.000 1.005 398 T CB 2.095 71.121 68.868 0.263 0.000 1.136 398 T HN 0.694 nan 8.240 nan 0.000 0.498 399 R N 0.661 121.261 120.500 0.166 0.000 2.445 399 R HA 0.660 4.999 4.340 -0.002 0.000 0.308 399 R C 0.462 176.867 176.300 0.174 0.000 0.961 399 R CA -0.525 55.628 56.100 0.088 0.000 0.862 399 R CB 1.136 31.445 30.300 0.015 0.000 1.144 399 R HN 0.985 nan 8.270 nan 0.000 0.447 400 G N 1.625 110.529 108.800 0.174 0.000 2.557 400 G HA2 0.098 4.057 3.960 -0.002 0.000 0.292 400 G HA3 0.098 4.057 3.960 -0.002 0.000 0.292 400 G C 0.129 175.101 174.900 0.120 0.000 1.237 400 G CA -0.525 44.714 45.100 0.233 0.000 0.978 400 G HN 0.560 nan 8.290 nan 0.000 0.498 401 K N -0.464 120.007 120.400 0.118 0.000 2.283 401 K HA -0.039 4.280 4.320 -0.002 0.000 0.202 401 K C 0.786 177.421 176.600 0.058 0.000 1.048 401 K CA 0.781 57.118 56.287 0.083 0.000 0.948 401 K CB -0.039 32.508 32.500 0.079 0.000 0.742 401 K HN 0.441 nan 8.250 nan 0.000 0.458 402 N N 1.142 119.871 118.700 0.048 0.000 2.467 402 N HA 0.031 4.770 4.740 -0.002 0.000 0.278 402 N C -1.110 174.400 175.510 0.000 0.000 1.306 402 N CA -0.074 52.992 53.050 0.026 0.000 0.905 402 N CB 0.827 39.330 38.487 0.026 0.000 1.236 402 N HN -0.026 nan 8.380 nan 0.000 0.509 403 D N -0.378 120.019 120.400 -0.005 0.000 3.090 403 D HA -0.162 4.477 4.640 -0.002 0.000 0.215 403 D C -0.660 175.581 176.300 -0.098 0.000 1.140 403 D CA 1.011 54.992 54.000 -0.032 0.000 0.937 403 D CB -1.167 39.624 40.800 -0.013 0.000 1.108 403 D HN 0.451 nan 8.370 nan 0.000 0.420 404 E N -0.020 120.090 120.200 -0.149 0.000 2.414 404 E HA 0.295 4.644 4.350 -0.002 0.000 0.263 404 E C 0.201 176.532 176.600 -0.448 0.000 1.000 404 E CA 0.065 56.255 56.400 -0.350 0.000 0.914 404 E CB 0.902 30.292 29.700 -0.518 0.000 0.948 404 E HN -0.011 nan 8.360 nan 0.000 0.444 405 V N 4.240 123.871 119.914 -0.472 0.000 2.384 405 V HA 0.235 4.354 4.120 -0.002 0.000 0.287 405 V C -1.028 174.818 176.094 -0.413 0.000 1.020 405 V CA -0.777 61.280 62.300 -0.405 0.000 0.850 405 V CB 0.171 31.751 31.823 -0.405 0.000 0.987 405 V HN 0.549 nan 8.190 nan 0.000 0.436 406 Y N 4.428 124.737 120.300 0.016 0.000 2.330 406 Y HA 0.605 5.153 4.550 -0.004 0.000 0.336 406 Y C 0.417 176.363 175.900 0.077 0.000 1.036 406 Y CA -0.803 57.318 58.100 0.035 0.000 1.125 406 Y CB 1.429 39.917 38.460 0.047 0.000 1.194 406 Y HN 0.500 nan 8.280 nan 0.000 0.469 407 M N 4.089 123.763 119.600 0.125 0.000 2.113 407 M HA 0.414 4.894 4.480 -0.002 0.000 0.352 407 M C -1.052 175.232 176.300 -0.028 0.000 1.170 407 M CA -0.629 54.654 55.300 -0.030 0.000 1.053 407 M CB 0.808 33.131 32.600 -0.462 0.000 1.601 407 M HN 0.286 nan 8.290 nan 0.000 0.459 408 V N 4.923 124.929 119.914 0.154 0.000 2.311 408 V HA 0.298 4.417 4.120 -0.002 0.000 0.275 408 V C -0.102 176.013 176.094 0.035 0.000 1.022 408 V CA -0.805 61.534 62.300 0.065 0.000 0.830 408 V CB 1.043 33.044 31.823 0.298 0.000 1.012 408 V HN 0.598 nan 8.190 nan 0.000 0.452 409 V N 5.671 125.316 119.914 -0.448 0.000 2.364 409 V HA 0.356 4.475 4.120 -0.002 0.000 0.272 409 V C 0.320 176.134 176.094 -0.467 0.000 1.036 409 V CA 0.194 62.241 62.300 -0.422 0.000 0.880 409 V CB 0.921 32.147 31.823 -0.994 0.000 0.991 409 V HN 0.797 nan 8.190 nan 0.000 0.460 410 F N 1.693 121.603 119.950 -0.066 0.000 2.694 410 F HA 0.318 4.847 4.527 0.003 0.000 0.292 410 F C 1.045 176.824 175.800 -0.036 0.000 1.121 410 F CA -0.056 57.918 58.000 -0.044 0.000 1.352 410 F CB 0.625 39.609 39.000 -0.025 0.000 1.107 410 F HN 0.437 nan 8.300 nan 0.000 0.597 411 N N 1.218 119.996 118.700 0.129 0.000 2.531 411 N HA 0.148 4.887 4.740 -0.002 0.000 0.268 411 N C -1.047 174.484 175.510 0.035 0.000 1.023 411 N CA -0.305 52.783 53.050 0.064 0.000 0.896 411 N CB 1.645 40.158 38.487 0.042 0.000 1.233 411 N HN 0.012 nan 8.380 nan 0.000 0.512 412 Q N 3.135 122.919 119.800 -0.027 0.000 2.307 412 Q HA 0.260 4.599 4.340 -0.002 0.000 0.259 412 Q C -2.254 173.637 176.000 -0.182 0.000 0.998 412 Q CA -1.159 54.606 55.803 -0.063 0.000 0.923 412 Q CB 0.634 29.333 28.738 -0.065 0.000 1.196 412 Q HN 0.337 nan 8.270 nan 0.000 0.416 413 P HA -0.014 nan 4.420 nan 0.000 0.276 413 P C -0.525 176.706 177.300 -0.115 0.000 1.235 413 P CA 0.016 63.074 63.100 -0.070 0.000 0.772 413 P CB 0.570 32.291 31.700 0.034 0.000 0.871 414 Y N 1.073 121.401 120.300 0.046 0.000 2.483 414 Y HA -0.181 4.357 4.550 -0.019 0.000 0.291 414 Y C 2.637 178.555 175.900 0.030 0.000 1.143 414 Y CA 1.800 59.921 58.100 0.034 0.000 1.289 414 Y CB -0.825 37.652 38.460 0.029 0.000 0.983 414 Y HN 0.409 nan 8.280 nan 0.000 0.556 415 S N -0.604 115.189 115.700 0.155 0.000 2.515 415 S HA -0.137 4.332 4.470 -0.002 0.000 0.231 415 S C 0.855 175.498 174.600 0.071 0.000 0.987 415 S CA 0.844 59.106 58.200 0.104 0.000 0.936 415 S CB -0.359 62.894 63.200 0.088 0.000 0.766 415 S HN 0.582 nan 8.310 nan 0.000 0.528 416 E N -0.700 119.532 120.200 0.054 0.000 3.413 416 E HA -0.186 4.163 4.350 -0.002 0.000 0.300 416 E C -0.290 176.319 176.600 0.014 0.000 0.891 416 E CA 0.565 56.982 56.400 0.027 0.000 1.050 416 E CB -1.186 28.533 29.700 0.031 0.000 1.534 416 E HN 0.618 nan 8.360 nan 0.000 0.436 417 R N 0.109 120.622 120.500 0.021 0.000 2.575 417 R HA 0.543 4.882 4.340 -0.002 0.000 0.293 417 R C -0.864 175.440 176.300 0.008 0.000 0.983 417 R CA -0.589 55.521 56.100 0.017 0.000 0.887 417 R CB 1.391 31.718 30.300 0.044 0.000 1.184 417 R HN -0.077 nan 8.270 nan 0.000 0.445 418 L N 4.694 125.880 121.223 -0.062 0.000 2.276 418 L HA 0.479 4.818 4.340 -0.002 0.000 0.286 418 L C -0.172 176.725 176.870 0.044 0.000 1.024 418 L CA -0.533 54.198 54.840 -0.181 0.000 0.826 418 L CB 1.201 42.888 42.059 -0.619 0.000 1.211 418 L HN 0.477 nan 8.230 nan 0.000 0.422 419 I N 3.978 124.728 120.570 0.301 0.000 2.533 419 I HA 0.112 4.281 4.170 -0.002 0.000 0.284 419 I C -0.249 176.175 176.117 0.511 0.000 1.109 419 I CA -0.075 61.428 61.300 0.338 0.000 1.412 419 I CB 1.056 39.224 38.000 0.280 0.000 1.396 419 I HN 0.250 nan 8.210 nan 0.000 0.543 420 V N 7.545 127.719 119.914 0.433 0.000 2.349 420 V HA 0.241 4.360 4.120 -0.002 0.000 0.284 420 V C 0.028 176.390 176.094 0.446 0.000 1.014 420 V CA -0.796 61.840 62.300 0.560 0.000 0.826 420 V CB 1.491 33.637 31.823 0.539 0.000 1.009 420 V HN 0.610 nan 8.190 nan 0.000 0.431 421 K N 3.721 124.337 120.400 0.361 0.000 2.234 421 K HA 0.551 4.870 4.320 -0.002 0.000 0.277 421 K C 0.162 176.784 176.600 0.037 0.000 1.038 421 K CA -0.313 56.077 56.287 0.172 0.000 0.888 421 K CB 1.079 33.642 32.500 0.105 0.000 1.091 421 K HN 0.793 nan 8.250 nan 0.000 0.467 422 T N 2.267 116.789 114.554 -0.053 0.000 2.928 422 T HA 0.450 4.799 4.350 -0.002 0.000 0.284 422 T C -2.460 172.003 174.700 -0.395 0.000 1.008 422 T CA -2.096 59.788 62.100 -0.359 0.000 1.057 422 T CB 1.374 70.198 68.868 -0.073 0.000 1.018 422 T HN 0.351 nan 8.240 nan 0.000 0.493 423 P HA 0.348 nan 4.420 nan 0.000 0.272 423 P C -0.053 177.130 177.300 -0.194 0.000 1.240 423 P CA -0.436 62.462 63.100 -0.336 0.000 0.791 423 P CB -0.027 31.461 31.700 -0.353 0.000 0.978 424 K N 0.759 121.086 120.400 -0.121 0.000 2.511 424 K HA 0.270 4.589 4.320 -0.002 0.000 0.277 424 K C 1.361 177.923 176.600 -0.065 0.000 1.025 424 K CA 0.592 56.834 56.287 -0.075 0.000 1.112 424 K CB -1.885 30.584 32.500 -0.051 0.000 0.859 424 K HN 0.983 nan 8.250 nan 0.000 0.485 425 G N 0.537 109.311 108.800 -0.043 0.000 2.184 425 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.264 425 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.264 425 G C 0.158 175.047 174.900 -0.019 0.000 0.975 425 G CA 0.317 45.402 45.100 -0.024 0.000 0.642 425 G HN 0.839 nan 8.290 nan 0.000 0.536 426 I N 2.254 122.802 120.570 -0.038 0.000 2.354 426 I HA 0.458 4.627 4.170 -0.002 0.000 0.292 426 I C 0.752 176.900 176.117 0.052 0.000 0.989 426 I CA -0.193 61.096 61.300 -0.019 0.000 1.188 426 I CB 0.948 38.888 38.000 -0.100 0.000 1.342 426 I HN 0.237 nan 8.210 nan 0.000 0.457 427 T N 3.087 117.688 114.554 0.078 0.000 2.888 427 T HA 0.667 5.016 4.350 -0.002 0.000 0.284 427 T C -0.227 174.486 174.700 0.022 0.000 1.017 427 T CA -0.765 61.417 62.100 0.138 0.000 1.022 427 T CB 2.233 71.177 68.868 0.127 0.000 1.013 427 T HN 0.172 nan 8.240 nan 0.000 0.465 428 V N 2.880 122.688 119.914 -0.178 0.000 2.385 428 V HA 0.242 4.361 4.120 -0.002 0.000 0.269 428 V C 1.057 177.014 176.094 -0.228 0.000 1.043 428 V CA -0.218 61.885 62.300 -0.327 0.000 0.906 428 V CB 0.732 32.128 31.823 -0.711 0.000 0.995 428 V HN 1.028 nan 8.190 nan 0.000 0.467 429 E N 3.177 123.308 120.200 -0.115 0.000 2.216 429 E HA 0.140 4.489 4.350 -0.002 0.000 0.192 429 E C 0.640 177.200 176.600 -0.067 0.000 0.973 429 E CA 0.390 56.752 56.400 -0.064 0.000 0.851 429 E CB 0.696 30.375 29.700 -0.034 0.000 0.804 429 E HN 0.567 nan 8.360 nan 0.000 0.477 430 K N -0.462 119.888 120.400 -0.083 0.000 2.575 430 K HA 0.576 4.895 4.320 -0.002 0.000 0.279 430 K C -2.064 174.489 176.600 -0.079 0.000 0.969 430 K CA -0.521 55.726 56.287 -0.067 0.000 0.868 430 K CB 2.208 34.681 32.500 -0.045 0.000 1.457 430 K HN -0.021 nan 8.250 nan 0.000 0.426 431 A N 1.382 124.164 122.820 -0.063 0.000 2.414 431 A HA 0.732 5.052 4.320 -0.002 0.000 0.306 431 A C -1.313 176.249 177.584 -0.036 0.000 1.054 431 A CA -0.546 51.457 52.037 -0.058 0.000 0.724 431 A CB 1.899 20.859 19.000 -0.066 0.000 1.267 431 A HN 0.534 nan 8.150 nan 0.000 0.418 432 T N 1.928 116.468 114.554 -0.023 0.000 2.916 432 T HA 0.442 4.791 4.350 -0.002 0.000 0.298 432 T C -0.784 173.924 174.700 0.014 0.000 1.031 432 T CA -0.419 61.677 62.100 -0.006 0.000 0.993 432 T CB 1.278 70.145 68.868 -0.002 0.000 1.045 432 T HN 0.629 nan 8.240 nan 0.000 0.454 433 L N 4.060 125.290 121.223 0.011 0.000 2.418 433 L HA 0.269 4.608 4.340 -0.002 0.000 0.274 433 L C 1.196 178.093 176.870 0.045 0.000 1.135 433 L CA -0.188 54.672 54.840 0.033 0.000 0.870 433 L CB 0.282 42.338 42.059 -0.005 0.000 1.154 433 L HN 0.707 nan 8.230 nan 0.000 0.462 434 L N 3.928 125.203 121.223 0.087 0.000 2.046 434 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 434 L C 2.234 179.114 176.870 0.017 0.000 1.077 434 L CA 2.495 57.381 54.840 0.077 0.000 0.747 434 L CB -0.646 41.482 42.059 0.116 0.000 0.896 434 L HN 0.936 nan 8.230 nan 0.000 0.432 435 T N -5.197 109.361 114.554 0.007 0.000 3.055 435 T HA -0.071 4.278 4.350 -0.002 0.000 0.265 435 T C 1.481 176.145 174.700 -0.060 0.000 1.111 435 T CA 1.197 63.251 62.100 -0.076 0.000 1.118 435 T CB -0.747 68.041 68.868 -0.133 0.000 0.909 435 T HN 0.567 nan 8.240 nan 0.000 0.501 436 T N -3.483 111.050 114.554 -0.034 0.000 2.959 436 T HA 0.512 4.861 4.350 -0.002 0.000 0.254 436 T C 1.918 176.603 174.700 -0.026 0.000 1.003 436 T CA 0.678 62.756 62.100 -0.036 0.000 0.950 436 T CB -0.056 68.788 68.868 -0.040 0.000 1.090 436 T HN 0.826 nan 8.240 nan 0.000 0.503 437 G N 2.503 111.293 108.800 -0.016 0.000 2.184 437 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.264 437 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.264 437 G C -0.095 174.796 174.900 -0.014 0.000 0.975 437 G CA 0.349 45.443 45.100 -0.011 0.000 0.642 437 G HN 1.098 nan 8.290 nan 0.000 0.536 438 E N 0.931 121.119 120.200 -0.019 0.000 2.360 438 E HA 0.398 4.747 4.350 -0.002 0.000 0.269 438 E C -0.194 176.394 176.600 -0.021 0.000 1.022 438 E CA -0.140 56.246 56.400 -0.022 0.000 0.887 438 E CB 0.802 30.484 29.700 -0.031 0.000 0.990 438 E HN 0.314 nan 8.360 nan 0.000 0.426 439 D N 3.228 123.616 120.400 -0.020 0.000 2.382 439 D HA 0.119 4.758 4.640 -0.002 0.000 0.245 439 D C -0.584 175.703 176.300 -0.022 0.000 1.120 439 D CA -0.275 53.713 54.000 -0.019 0.000 0.890 439 D CB 0.615 41.405 40.800 -0.017 0.000 1.201 439 D HN 0.324 nan 8.370 nan 0.000 0.433 440 I N 3.216 123.771 120.570 -0.024 0.000 2.406 440 I HA 0.148 4.317 4.170 -0.002 0.000 0.290 440 I C 0.275 176.378 176.117 -0.023 0.000 0.999 440 I CA -0.620 60.664 61.300 -0.027 0.000 1.124 440 I CB 1.414 39.395 38.000 -0.032 0.000 1.289 440 I HN 0.436 nan 8.210 nan 0.000 0.441 441 T N 5.680 120.225 114.554 -0.015 0.000 2.902 441 T HA 0.254 4.603 4.350 -0.002 0.000 0.301 441 T C 0.207 174.908 174.700 0.002 0.000 1.012 441 T CA -0.041 62.057 62.100 -0.003 0.000 1.151 441 T CB 0.508 69.379 68.868 0.004 0.000 0.946 441 T HN 0.284 nan 8.240 nan 0.000 0.542 442 V N 4.796 124.717 119.914 0.011 0.000 2.444 442 V HA 0.425 4.544 4.120 -0.002 0.000 0.294 442 V C -0.163 175.992 176.094 0.102 0.000 1.022 442 V CA -0.748 61.572 62.300 0.032 0.000 0.850 442 V CB 1.817 33.614 31.823 -0.043 0.000 0.992 442 V HN 0.682 nan 8.190 nan 0.000 0.426 443 V N 3.937 123.944 119.914 0.154 0.000 2.448 443 V HA 0.388 4.507 4.120 -0.002 0.000 0.295 443 V C 0.117 176.336 176.094 0.208 0.000 1.025 443 V CA -0.715 61.675 62.300 0.150 0.000 0.859 443 V CB 1.885 33.761 31.823 0.087 0.000 0.988 443 V HN 0.940 nan 8.190 nan 0.000 0.431 444 E N 2.318 122.612 120.200 0.156 0.000 2.324 444 E HA 0.163 4.512 4.350 -0.002 0.000 0.271 444 E C 0.850 177.418 176.600 -0.054 0.000 1.028 444 E CA 0.362 56.736 56.400 -0.043 0.000 0.890 444 E CB 1.177 30.822 29.700 -0.092 0.000 1.004 444 E HN 0.915 nan 8.360 nan 0.000 0.431 445 T N 0.293 114.791 114.554 -0.094 0.000 3.042 445 T HA 0.104 4.453 4.350 -0.002 0.000 0.245 445 T C 0.936 175.597 174.700 -0.065 0.000 1.029 445 T CA 0.255 62.326 62.100 -0.047 0.000 1.120 445 T CB 0.636 69.498 68.868 -0.010 0.000 0.917 445 T HN 0.371 nan 8.240 nan 0.000 0.467 446 T N 0.954 115.442 114.554 -0.110 0.000 2.645 446 T HA 0.473 4.822 4.350 -0.002 0.000 0.300 446 T C -1.531 173.082 174.700 -0.145 0.000 1.210 446 T CA -1.129 60.914 62.100 -0.095 0.000 1.034 446 T CB 1.519 70.351 68.868 -0.060 0.000 1.537 446 T HN 0.589 nan 8.240 nan 0.000 0.492 447 R N 1.582 122.018 120.500 -0.108 0.000 2.537 447 R HA 0.348 4.687 4.340 -0.002 0.000 0.280 447 R C 0.130 176.348 176.300 -0.136 0.000 1.058 447 R CA 0.677 56.707 56.100 -0.117 0.000 1.057 447 R CB -0.628 29.629 30.300 -0.072 0.000 0.973 447 R HN 0.856 nan 8.270 nan 0.000 0.438 448 N N -0.415 118.184 118.700 -0.167 0.000 2.713 448 N HA -0.267 4.472 4.740 -0.002 0.000 0.251 448 N C -1.172 174.249 175.510 -0.148 0.000 1.117 448 N CA 1.634 54.603 53.050 -0.136 0.000 0.770 448 N CB -0.479 37.959 38.487 -0.082 0.000 1.137 448 N HN 0.834 nan 8.380 nan 0.000 0.566 449 E N -0.317 119.713 120.200 -0.284 0.000 2.292 449 E HA 0.443 4.792 4.350 -0.002 0.000 0.272 449 E C -1.441 174.959 176.600 -0.333 0.000 0.881 449 E CA -0.650 55.649 56.400 -0.169 0.000 0.754 449 E CB 1.138 30.806 29.700 -0.054 0.000 1.201 449 E HN 0.137 nan 8.360 nan 0.000 0.425 450 Y N 1.306 121.657 120.300 0.085 0.000 2.536 450 Y HA 0.423 4.972 4.550 -0.003 0.000 0.347 450 Y C 0.018 175.968 175.900 0.083 0.000 1.000 450 Y CA -1.191 56.954 58.100 0.076 0.000 1.051 450 Y CB 1.657 40.166 38.460 0.081 0.000 1.259 450 Y HN 0.396 nan 8.280 nan 0.000 0.468 451 N N 0.951 119.782 118.700 0.218 0.000 2.422 451 N HA 0.405 5.144 4.740 -0.002 0.000 0.266 451 N C -1.340 174.237 175.510 0.113 0.000 1.007 451 N CA -0.340 52.795 53.050 0.142 0.000 0.941 451 N CB 1.781 40.324 38.487 0.092 0.000 1.115 451 N HN 0.301 nan 8.380 nan 0.000 0.492 452 V N 1.844 121.788 119.914 0.051 0.000 2.370 452 V HA 0.263 4.382 4.120 -0.002 0.000 0.283 452 V C 0.435 176.501 176.094 -0.046 0.000 1.023 452 V CA -0.704 61.586 62.300 -0.018 0.000 0.857 452 V CB 1.287 33.062 31.823 -0.080 0.000 0.985 452 V HN 0.583 nan 8.190 nan 0.000 0.443 453 S N 3.604 119.289 115.700 -0.026 0.000 2.560 453 S HA 0.256 4.725 4.470 -0.002 0.000 0.284 453 S C 0.280 174.856 174.600 -0.039 0.000 1.327 453 S CA -0.489 57.696 58.200 -0.025 0.000 1.055 453 S CB 1.239 64.430 63.200 -0.014 0.000 0.868 453 S HN 0.831 nan 8.310 nan 0.000 0.506 454 V N 1.422 121.318 119.914 -0.030 0.000 3.096 454 V HA 0.365 4.484 4.120 -0.002 0.000 0.306 454 V C -2.475 173.580 176.094 -0.065 0.000 1.088 454 V CA -1.921 60.366 62.300 -0.021 0.000 1.129 454 V CB -0.732 31.086 31.823 -0.008 0.000 1.014 454 V HN 0.563 nan 8.190 nan 0.000 0.486 455 P HA 0.217 nan 4.420 nan 0.000 0.269 455 P C 0.339 177.568 177.300 -0.118 0.000 1.215 455 P CA -0.212 62.795 63.100 -0.154 0.000 0.780 455 P CB 0.367 31.901 31.700 -0.277 0.000 0.898 456 K N 0.648 120.996 120.400 -0.086 0.000 2.211 456 K HA -0.042 4.277 4.320 -0.002 0.000 0.203 456 K C 0.434 176.995 176.600 -0.066 0.000 1.050 456 K CA 1.174 57.424 56.287 -0.061 0.000 0.945 456 K CB 0.060 32.534 32.500 -0.044 0.000 0.732 456 K HN 0.360 nan 8.250 nan 0.000 0.451 457 K N 1.922 122.268 120.400 -0.089 0.000 2.307 457 K HA 0.124 4.443 4.320 -0.002 0.000 0.263 457 K C -0.666 175.851 176.600 -0.140 0.000 0.973 457 K CA -0.582 55.652 56.287 -0.089 0.000 0.846 457 K CB 1.307 33.764 32.500 -0.072 0.000 1.100 457 K HN -0.039 nan 8.250 nan 0.000 0.438 458 N N 4.231 122.861 118.700 -0.118 0.000 2.386 458 N HA -0.045 4.694 4.740 -0.002 0.000 0.273 458 N C -1.662 173.755 175.510 -0.156 0.000 1.331 458 N CA -0.695 52.267 53.050 -0.148 0.000 0.891 458 N CB 0.733 39.179 38.487 -0.068 0.000 1.139 458 N HN 0.265 nan 8.380 nan 0.000 0.487 459 P HA -0.026 nan 4.420 nan 0.000 0.220 459 P C 0.635 177.920 177.300 -0.025 0.000 1.144 459 P CA 1.288 64.294 63.100 -0.156 0.000 0.800 459 P CB 0.020 31.567 31.700 -0.254 0.000 0.772 460 G N -0.567 108.228 108.800 -0.008 0.000 2.148 460 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.254 460 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.254 460 G C -0.083 174.870 174.900 0.088 0.000 0.981 460 G CA 0.490 45.614 45.100 0.040 0.000 0.670 460 G HN 0.568 nan 8.290 nan 0.000 0.528 461 E N -1.469 118.809 120.200 0.129 0.000 2.437 461 E HA 0.588 4.937 4.350 -0.002 0.000 0.280 461 E C -3.303 173.390 176.600 0.156 0.000 1.044 461 E CA -2.473 54.029 56.400 0.169 0.000 0.826 461 E CB 0.903 30.765 29.700 0.269 0.000 1.358 461 E HN 0.018 nan 8.360 nan 0.000 0.459 462 P HA 0.039 nan 4.420 nan 0.000 0.265 462 P C -1.357 175.794 177.300 -0.250 0.000 1.193 462 P CA 0.518 63.466 63.100 -0.254 0.000 0.765 462 P CB -0.168 31.072 31.700 -0.767 0.000 0.823 463 Y N 0.249 120.244 120.300 -0.508 0.000 2.669 463 Y HA 0.787 5.346 4.550 0.015 0.000 0.335 463 Y C -1.376 174.246 175.900 -0.462 0.000 1.116 463 Y CA -1.607 56.068 58.100 -0.709 0.000 1.081 463 Y CB 0.709 38.987 38.460 -0.304 0.000 1.297 463 Y HN 0.035 nan 8.280 nan 0.000 0.484 464 V N 2.846 122.667 119.914 -0.156 0.000 2.540 464 V HA 0.470 4.589 4.120 -0.002 0.000 0.302 464 V C -0.483 175.677 176.094 0.111 0.000 1.035 464 V CA -0.764 61.508 62.300 -0.047 0.000 0.873 464 V CB 1.524 33.361 31.823 0.025 0.000 0.992 464 V HN 0.683 nan 8.190 nan 0.000 0.428 465 I N 3.807 124.398 120.570 0.036 0.000 2.404 465 I HA 0.452 4.621 4.170 -0.002 0.000 0.293 465 I C -0.113 176.040 176.117 0.060 0.000 0.992 465 I CA -0.366 60.960 61.300 0.044 0.000 1.149 465 I CB 1.847 39.824 38.000 -0.039 0.000 1.315 465 I HN 0.612 nan 8.210 nan 0.000 0.446 466 Q N 6.528 126.366 119.800 0.064 0.000 2.290 466 Q HA 0.564 4.903 4.340 -0.002 0.000 0.259 466 Q C -1.576 174.374 176.000 -0.083 0.000 0.941 466 Q CA -0.659 55.146 55.803 0.003 0.000 0.912 466 Q CB 1.355 30.128 28.738 0.058 0.000 1.244 466 Q HN 0.589 nan 8.270 nan 0.000 0.441 467 L N 3.625 124.759 121.223 -0.149 0.000 2.309 467 L HA 0.495 4.834 4.340 -0.002 0.000 0.282 467 L C -0.092 176.693 176.870 -0.142 0.000 1.036 467 L CA -0.663 54.100 54.840 -0.128 0.000 0.806 467 L CB 1.388 43.381 42.059 -0.110 0.000 1.220 467 L HN 0.507 nan 8.230 nan 0.000 0.429 468 K N 3.425 123.763 120.400 -0.102 0.000 2.248 468 K HA 0.538 4.857 4.320 -0.002 0.000 0.281 468 K C -0.813 175.748 176.600 -0.065 0.000 1.054 468 K CA -0.492 55.746 56.287 -0.082 0.000 0.903 468 K CB 1.321 33.785 32.500 -0.060 0.000 1.077 468 K HN 0.503 nan 8.250 nan 0.000 0.474 469 V N 1.066 120.954 119.914 -0.043 0.000 3.046 469 V HA 0.762 4.881 4.120 -0.002 0.000 0.316 469 V C -1.127 174.970 176.094 0.004 0.000 1.104 469 V CA -1.108 61.189 62.300 -0.004 0.000 1.006 469 V CB 1.852 33.711 31.823 0.059 0.000 1.058 469 V HN 0.744 nan 8.190 nan 0.000 0.440 470 R N 1.391 121.902 120.500 0.017 0.000 2.575 470 R HA 0.855 5.194 4.340 -0.002 0.000 0.293 470 R C -0.635 175.677 176.300 0.021 0.000 0.983 470 R CA -0.026 56.084 56.100 0.016 0.000 0.887 470 R CB 1.462 31.770 30.300 0.014 0.000 1.184 470 R HN 1.376 nan 8.270 nan 0.000 0.445 471 A N 2.779 125.609 122.820 0.016 0.000 2.312 471 A HA 0.802 5.121 4.320 -0.002 0.000 0.326 471 A C -0.091 177.499 177.584 0.010 0.000 1.172 471 A CA -0.095 51.949 52.037 0.011 0.000 0.821 471 A CB 1.047 20.053 19.000 0.011 0.000 1.166 471 A HN 0.890 nan 8.150 nan 0.000 0.493 472 A N 1.928 124.752 122.820 0.006 0.000 2.372 472 A HA 0.638 4.957 4.320 -0.002 0.000 0.271 472 A C 0.763 178.351 177.584 0.006 0.000 1.470 472 A CA 0.578 52.619 52.037 0.007 0.000 0.827 472 A CB -0.289 18.713 19.000 0.004 0.000 1.405 472 A HN 1.112 nan 8.150 nan 0.000 0.536 473 K N 0.000 120.403 120.400 0.005 0.000 2.780 473 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 473 K CA 0.000 56.290 56.287 0.006 0.000 0.838 473 K CB 0.000 32.503 32.500 0.005 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543