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 1ns7_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFACQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.057 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.224 63.200 0.040 0.000 0.593 3 I N 1.071 121.670 120.570 0.050 0.000 2.465 3 I HA 0.575 4.740 4.170 -0.008 0.000 0.291 3 I C -0.500 175.642 176.117 0.042 0.000 1.014 3 I CA -0.509 60.822 61.300 0.052 0.000 1.093 3 I CB 2.176 40.212 38.000 0.058 0.000 1.267 3 I HN 0.574 nan 8.210 nan 0.000 0.431 4 K N 6.564 126.983 120.400 0.033 0.000 2.427 4 K HA 0.688 5.003 4.320 -0.008 0.000 0.252 4 K C -1.346 175.273 176.600 0.031 0.000 0.931 4 K CA -0.605 55.700 56.287 0.030 0.000 0.793 4 K CB 2.848 35.361 32.500 0.021 0.000 1.211 4 K HN 0.445 nan 8.250 nan 0.000 0.426 5 I N 3.510 124.109 120.570 0.049 0.000 2.465 5 I HA 0.474 4.639 4.170 -0.008 0.000 0.291 5 I C -0.343 175.815 176.117 0.068 0.000 1.014 5 I CA -0.738 60.601 61.300 0.065 0.000 1.093 5 I CB 1.767 39.834 38.000 0.111 0.000 1.267 5 I HN 0.619 nan 8.210 nan 0.000 0.431 6 R N 2.886 123.428 120.500 0.071 0.000 2.781 6 R HA 0.470 4.805 4.340 -0.008 0.000 0.269 6 R C -1.451 174.928 176.300 0.132 0.000 1.025 6 R CA -0.929 55.226 56.100 0.091 0.000 0.914 6 R CB 1.324 31.673 30.300 0.080 0.000 1.236 6 R HN 0.338 nan 8.270 nan 0.000 0.465 7 D N 0.885 121.367 120.400 0.137 0.000 2.371 7 D HA 0.024 4.659 4.640 -0.008 0.000 0.256 7 D C -0.488 175.957 176.300 0.242 0.000 1.193 7 D CA -0.176 53.922 54.000 0.162 0.000 0.881 7 D CB 0.530 41.396 40.800 0.110 0.000 1.143 7 D HN 0.499 nan 8.370 nan 0.000 0.473 8 F N 2.873 122.855 119.950 0.054 0.000 2.695 8 F HA 0.338 4.860 4.527 -0.008 0.000 0.303 8 F C 0.798 176.631 175.800 0.054 0.000 1.091 8 F CA 0.743 58.775 58.000 0.053 0.000 1.300 8 F CB 0.009 39.039 39.000 0.049 0.000 1.071 8 F HN 0.552 nan 8.300 nan 0.000 0.578 9 G N 0.184 108.993 108.800 0.016 0.000 2.640 9 G HA2 -0.036 3.919 3.960 -0.008 0.000 0.686 9 G HA3 -0.036 3.919 3.960 -0.008 0.000 0.686 9 G C 0.154 175.049 174.900 -0.008 0.000 1.229 9 G CA -0.609 44.453 45.100 -0.064 0.000 0.796 9 G HN 0.436 nan 8.290 nan 0.000 0.654 10 L N -0.204 121.014 121.223 -0.007 0.000 4.179 10 L HA -0.218 4.117 4.340 -0.008 0.000 0.418 10 L C 2.104 179.001 176.870 0.045 0.000 1.168 10 L CA 1.680 56.527 54.840 0.011 0.000 0.972 10 L CB -1.377 40.684 42.059 0.003 0.000 2.005 10 L HN 2.992 nan 8.230 nan 0.000 0.935 11 G N -1.132 107.705 108.800 0.062 0.000 2.176 11 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.253 11 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.253 11 G C 0.315 175.293 174.900 0.130 0.000 0.979 11 G CA 0.597 45.748 45.100 0.086 0.000 0.641 11 G HN 0.965 nan 8.290 nan 0.000 0.530 12 S N -0.180 115.612 115.700 0.154 0.000 2.669 12 S HA 0.715 5.180 4.470 -0.008 0.000 0.270 12 S C -0.519 174.228 174.600 0.246 0.000 1.225 12 S CA -0.343 57.984 58.200 0.212 0.000 0.991 12 S CB 2.266 65.609 63.200 0.239 0.000 0.987 12 S HN 0.138 nan 8.310 nan 0.000 0.552 13 D N -0.043 120.496 120.400 0.231 0.000 2.299 13 D HA 0.580 5.215 4.640 -0.008 0.000 0.243 13 D C -1.143 175.184 176.300 0.045 0.000 0.982 13 D CA -0.458 53.650 54.000 0.181 0.000 0.924 13 D CB 1.633 42.554 40.800 0.202 0.000 1.238 13 D HN 0.446 nan 8.370 nan 0.000 0.484 14 L N 1.567 122.772 121.223 -0.031 0.000 2.325 14 L HA 0.500 4.835 4.340 -0.008 0.000 0.281 14 L C -1.394 175.387 176.870 -0.148 0.000 1.004 14 L CA -0.410 54.267 54.840 -0.272 0.000 0.823 14 L CB 1.073 42.908 42.059 -0.373 0.000 1.236 14 L HN 0.253 nan 8.230 nan 0.000 0.415 15 I N 4.070 124.545 120.570 -0.158 0.000 2.330 15 I HA 0.435 4.600 4.170 -0.008 0.000 0.289 15 I C -0.200 175.858 176.117 -0.097 0.000 1.001 15 I CA 0.228 61.485 61.300 -0.071 0.000 1.193 15 I CB 1.588 39.557 38.000 -0.052 0.000 1.345 15 I HN 0.533 nan 8.210 nan 0.000 0.461 16 S N 7.191 122.842 115.700 -0.081 0.000 2.449 16 S HA 0.720 5.185 4.470 -0.008 0.000 0.310 16 S C -0.433 174.142 174.600 -0.043 0.000 1.096 16 S CA -0.717 57.408 58.200 -0.124 0.000 1.095 16 S CB 1.017 64.152 63.200 -0.109 0.000 1.007 16 S HN 0.344 nan 8.310 nan 0.000 0.474 17 L N 2.514 123.707 121.223 -0.050 0.000 2.333 17 L HA 0.606 4.941 4.340 -0.008 0.000 0.280 17 L C -0.267 176.675 176.870 0.120 0.000 1.004 17 L CA -0.632 54.254 54.840 0.075 0.000 0.820 17 L CB 1.582 43.756 42.059 0.192 0.000 1.247 17 L HN 0.446 nan 8.230 nan 0.000 0.416 18 T N 1.879 116.516 114.554 0.139 0.000 2.786 18 T HA 0.330 4.675 4.350 -0.008 0.000 0.283 18 T C -0.080 174.727 174.700 0.178 0.000 0.992 18 T CA -0.744 61.457 62.100 0.169 0.000 0.954 18 T CB 1.283 70.209 68.868 0.096 0.000 0.934 18 T HN 0.703 nan 8.240 nan 0.000 0.440 19 N N 2.330 121.164 118.700 0.223 0.000 2.495 19 N HA 0.293 5.029 4.740 -0.008 0.000 0.294 19 N C 0.902 176.446 175.510 0.056 0.000 1.276 19 N CA -0.816 52.284 53.050 0.084 0.000 0.973 19 N CB 0.568 38.998 38.487 -0.095 0.000 1.143 19 N HN 0.251 nan 8.380 nan 0.000 0.589 20 K N -1.175 119.231 120.400 0.010 0.000 2.280 20 K HA 0.038 4.353 4.320 -0.008 0.000 0.202 20 K C 1.366 177.980 176.600 0.023 0.000 1.047 20 K CA 1.418 57.713 56.287 0.013 0.000 0.942 20 K CB -0.313 32.184 32.500 -0.005 0.000 0.739 20 K HN 0.642 nan 8.250 nan 0.000 0.457 21 A N -0.413 122.426 122.820 0.032 0.000 2.251 21 A HA 0.236 4.551 4.320 -0.008 0.000 0.209 21 A C 1.314 178.936 177.584 0.064 0.000 1.187 21 A CA 0.709 52.772 52.037 0.043 0.000 0.823 21 A CB -0.212 18.816 19.000 0.046 0.000 0.846 21 A HN 0.364 nan 8.150 nan 0.000 0.486 22 G N -1.484 107.365 108.800 0.081 0.000 2.141 22 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.242 22 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.242 22 G C 0.138 175.110 174.900 0.119 0.000 0.982 22 G CA 0.133 45.283 45.100 0.082 0.000 0.662 22 G HN 0.743 nan 8.290 nan 0.000 0.527 23 V N 0.869 120.905 119.914 0.203 0.000 2.607 23 V HA 0.667 4.783 4.120 -0.008 0.000 0.289 23 V C 0.687 176.969 176.094 0.313 0.000 1.053 23 V CA 0.251 62.719 62.300 0.281 0.000 0.996 23 V CB 1.707 33.813 31.823 0.471 0.000 0.995 23 V HN 0.271 nan 8.190 nan 0.000 0.476 24 T N 5.768 120.427 114.554 0.175 0.000 2.792 24 T HA 0.633 4.979 4.350 -0.008 0.000 0.280 24 T C -0.625 174.006 174.700 -0.115 0.000 0.990 24 T CA -0.145 61.980 62.100 0.041 0.000 0.960 24 T CB 1.167 70.041 68.868 0.010 0.000 0.939 24 T HN 0.528 nan 8.240 nan 0.000 0.439 25 I N 3.103 123.422 120.570 -0.419 0.000 2.545 25 I HA 0.652 4.817 4.170 -0.008 0.000 0.292 25 I C -0.655 174.940 176.117 -0.871 0.000 1.040 25 I CA -0.391 60.404 61.300 -0.842 0.000 1.068 25 I CB 1.568 38.637 38.000 -1.552 0.000 1.251 25 I HN 0.745 nan 8.210 nan 0.000 0.424 26 S N 5.471 120.546 115.700 -1.042 0.000 2.549 26 S HA 0.747 5.212 4.470 -0.008 0.000 0.280 26 S C -1.078 172.787 174.600 -1.226 0.000 1.109 26 S CA -0.637 57.015 58.200 -0.913 0.000 0.905 26 S CB 1.638 64.536 63.200 -0.503 0.000 1.081 26 S HN 0.417 nan 8.310 nan 0.000 0.477 27 F N 0.176 119.873 119.950 -0.422 0.000 2.620 27 F HA 0.803 5.325 4.527 -0.008 0.000 0.320 27 F C 0.505 176.056 175.800 -0.416 0.000 1.069 27 F CA -0.773 56.957 58.000 -0.450 0.000 0.953 27 F CB 2.380 41.190 39.000 -0.317 0.000 1.322 27 F HN 0.694 nan 8.300 nan 0.000 0.479 28 T N 0.078 114.490 114.554 -0.236 0.000 2.900 28 T HA 0.230 4.575 4.350 -0.008 0.000 0.295 28 T C 0.367 174.936 174.700 -0.219 0.000 1.044 28 T CA -0.801 61.156 62.100 -0.238 0.000 0.995 28 T CB 0.892 69.587 68.868 -0.288 0.000 1.072 28 T HN 0.700 nan 8.240 nan 0.000 0.473 29 N N 3.362 122.069 118.700 0.011 0.000 2.515 29 N HA -0.006 4.729 4.740 -0.008 0.000 0.185 29 N C 0.630 176.168 175.510 0.048 0.000 1.109 29 N CA -0.036 53.096 53.050 0.136 0.000 0.903 29 N CB -0.441 38.328 38.487 0.469 0.000 0.969 29 N HN 0.467 nan 8.380 nan 0.000 0.450 30 L N 1.168 122.398 121.223 0.011 0.000 2.536 30 L HA 0.373 4.708 4.340 -0.008 0.000 0.282 30 L C 1.001 177.816 176.870 -0.091 0.000 1.147 30 L CA 0.757 55.622 54.840 0.041 0.000 0.936 30 L CB -0.501 41.597 42.059 0.064 0.000 1.279 30 L HN 0.441 nan 8.230 nan 0.000 0.461 31 G N 3.514 112.301 108.800 -0.022 0.000 2.141 31 G HA2 -0.069 3.886 3.960 -0.008 0.000 0.242 31 G HA3 -0.069 3.886 3.960 -0.008 0.000 0.242 31 G C 0.705 175.226 174.900 -0.632 0.000 0.982 31 G CA -0.030 44.994 45.100 -0.127 0.000 0.662 31 G HN 2.025 nan 8.290 nan 0.000 0.527 32 A N -0.969 121.151 122.820 -1.167 0.000 2.312 32 A HA 0.000 4.315 4.320 -0.008 0.000 0.286 32 A C 0.762 177.823 177.584 -0.873 0.000 1.425 32 A CA 2.659 53.689 52.037 -1.679 0.000 0.748 32 A CB -1.365 16.436 19.000 -1.999 0.000 1.126 32 A HN 2.266 nan 8.150 nan 0.000 0.368 33 R N 0.418 120.505 120.500 -0.688 0.000 2.803 33 R HA 0.812 5.147 4.340 -0.008 0.000 0.276 33 R C -0.264 175.842 176.300 -0.323 0.000 0.978 33 R CA -0.859 55.014 56.100 -0.379 0.000 0.939 33 R CB 1.172 31.270 30.300 -0.336 0.000 1.179 33 R HN 0.808 nan 8.270 nan 0.000 0.472 34 I N 4.123 124.541 120.570 -0.254 0.000 2.395 34 I HA 0.089 4.254 4.170 -0.008 0.000 0.289 34 I C -0.011 175.878 176.117 -0.380 0.000 1.023 34 I CA -0.319 60.734 61.300 -0.412 0.000 1.350 34 I CB 1.562 39.185 38.000 -0.627 0.000 1.409 34 I HN 0.619 nan 8.210 nan 0.000 0.507 35 V N 5.639 125.269 119.914 -0.473 0.000 2.922 35 V HA 0.202 4.318 4.120 -0.008 0.000 0.242 35 V C 0.170 176.136 176.094 -0.214 0.000 1.094 35 V CA 0.735 62.880 62.300 -0.258 0.000 1.106 35 V CB -0.198 31.440 31.823 -0.309 0.000 0.799 35 V HN 0.814 nan 8.190 nan 0.000 0.474 36 D N -2.672 117.513 120.400 -0.358 0.000 2.622 36 D HA 0.369 5.005 4.640 -0.008 0.000 0.255 36 D C -2.389 173.774 176.300 -0.228 0.000 1.246 36 D CA -0.399 53.475 54.000 -0.209 0.000 0.795 36 D CB 2.209 42.939 40.800 -0.117 0.000 1.369 36 D HN -0.069 nan 8.370 nan 0.000 0.425 37 W N 3.464 124.601 121.300 -0.271 0.000 3.268 37 W HA 0.369 5.024 4.660 -0.008 0.000 0.330 37 W C -1.664 174.804 176.519 -0.085 0.000 1.074 37 W CA -0.556 56.612 57.345 -0.295 0.000 1.263 37 W CB 0.513 29.768 29.460 -0.342 0.000 1.250 37 W HN 0.495 nan 8.180 nan 0.000 0.425 38 Q N 3.258 123.129 119.800 0.119 0.000 2.416 38 Q HA 0.755 5.090 4.340 -0.008 0.000 0.281 38 Q C -1.696 174.278 176.000 -0.043 0.000 1.067 38 Q CA -1.253 54.544 55.803 -0.011 0.000 0.809 38 Q CB 3.676 32.399 28.738 -0.026 0.000 1.418 38 Q HN 0.336 nan 8.270 nan 0.000 0.411 39 K N 0.820 121.164 120.400 -0.093 0.000 2.482 39 K HA 0.229 4.545 4.320 -0.008 0.000 0.251 39 K C -1.120 175.437 176.600 -0.072 0.000 0.936 39 K CA -0.439 55.809 56.287 -0.066 0.000 0.791 39 K CB 1.132 33.579 32.500 -0.088 0.000 1.213 39 K HN 0.733 nan 8.250 nan 0.000 0.428 40 D N 3.223 123.596 120.400 -0.046 0.000 2.701 40 D HA -0.202 4.433 4.640 -0.008 0.000 0.235 40 D C 0.581 176.835 176.300 -0.077 0.000 1.155 40 D CA 1.809 55.779 54.000 -0.049 0.000 0.649 40 D CB -1.262 39.513 40.800 -0.041 0.000 1.050 40 D HN 1.084 nan 8.370 nan 0.000 0.425 41 G N -0.371 108.370 108.800 -0.098 0.000 2.168 41 G HA2 -0.389 3.566 3.960 -0.008 0.000 0.257 41 G HA3 -0.389 3.566 3.960 -0.008 0.000 0.257 41 G C 0.274 175.026 174.900 -0.245 0.000 0.997 41 G CA 0.938 45.946 45.100 -0.153 0.000 0.708 41 G HN 0.621 nan 8.290 nan 0.000 0.520 42 K N 0.531 120.800 120.400 -0.218 0.000 2.244 42 K HA 0.543 4.858 4.320 -0.008 0.000 0.260 42 K C 0.146 176.603 176.600 -0.238 0.000 0.951 42 K CA -0.935 55.212 56.287 -0.234 0.000 0.826 42 K CB 0.570 32.997 32.500 -0.122 0.000 1.108 42 K HN 0.215 nan 8.250 nan 0.000 0.433 43 H N 4.695 123.744 119.070 -0.036 0.000 2.610 43 H HA 0.113 4.664 4.556 -0.008 0.000 0.336 43 H C 0.661 175.984 175.328 -0.009 0.000 1.087 43 H CA 0.054 56.090 56.048 -0.021 0.000 1.405 43 H CB 1.071 30.845 29.762 0.021 0.000 1.460 43 H HN 0.579 nan 8.280 nan 0.000 0.538 44 L N 3.258 124.552 121.223 0.119 0.000 2.513 44 L HA 0.215 4.550 4.340 -0.008 0.000 0.222 44 L C 0.980 177.967 176.870 0.197 0.000 1.096 44 L CA 0.458 55.355 54.840 0.094 0.000 0.857 44 L CB 0.244 42.243 42.059 -0.099 0.000 1.026 44 L HN 0.470 nan 8.230 nan 0.000 0.469 45 I N -3.470 117.172 120.570 0.119 0.000 3.239 45 I HA 0.420 4.585 4.170 -0.008 0.000 0.314 45 I C -0.841 175.245 176.117 -0.052 0.000 1.126 45 I CA -1.027 60.269 61.300 -0.008 0.000 0.973 45 I CB 1.919 39.838 38.000 -0.136 0.000 1.252 45 I HN -0.263 nan 8.210 nan 0.000 0.463 46 L N 1.999 123.147 121.223 -0.126 0.000 2.334 46 L HA 0.854 5.189 4.340 -0.008 0.000 0.277 46 L C 0.317 177.090 176.870 -0.161 0.000 1.075 46 L CA -0.299 54.373 54.840 -0.280 0.000 0.804 46 L CB 1.179 42.877 42.059 -0.602 0.000 1.174 46 L HN 0.977 nan 8.230 nan 0.000 0.438 47 G N 1.661 110.364 108.800 -0.162 0.000 2.547 47 G HA2 0.480 4.435 3.960 -0.008 0.000 0.291 47 G HA3 0.480 4.435 3.960 -0.008 0.000 0.291 47 G C -1.587 173.074 174.900 -0.399 0.000 1.471 47 G CA -0.618 44.380 45.100 -0.171 0.000 0.798 47 G HN 0.301 nan 8.290 nan 0.000 0.504 48 F N -0.600 119.264 119.950 -0.143 0.000 2.461 48 F HA 0.422 4.944 4.527 -0.008 0.000 0.337 48 F C 0.990 176.859 175.800 0.115 0.000 1.079 48 F CA -0.881 56.929 58.000 -0.316 0.000 1.032 48 F CB 1.814 40.344 39.000 -0.783 0.000 1.327 48 F HN 0.346 nan 8.300 nan 0.000 0.491 49 D N -0.431 120.147 120.400 0.298 0.000 2.369 49 D HA 0.071 4.706 4.640 -0.008 0.000 0.211 49 D C -0.143 176.210 176.300 0.089 0.000 1.077 49 D CA 0.541 54.719 54.000 0.297 0.000 0.842 49 D CB 0.603 41.541 40.800 0.229 0.000 0.947 49 D HN 0.387 nan 8.370 nan 0.000 0.509 50 S N -1.267 114.299 115.700 -0.224 0.000 2.588 50 S HA 0.557 5.022 4.470 -0.008 0.000 0.269 50 S C 0.736 174.904 174.600 -0.721 0.000 1.157 50 S CA -0.304 57.368 58.200 -0.880 0.000 0.824 50 S CB 1.831 64.754 63.200 -0.461 0.000 1.126 50 S HN -0.105 nan 8.310 nan 0.000 0.464 51 A N 1.618 123.916 122.820 -0.871 0.000 1.883 51 A HA -0.062 4.253 4.320 -0.008 0.000 0.217 51 A C 2.018 179.565 177.584 -0.062 0.000 1.186 51 A CA 2.041 53.954 52.037 -0.207 0.000 0.624 51 A CB -1.112 17.825 19.000 -0.105 0.000 0.822 51 A HN 0.893 nan 8.150 nan 0.000 0.444 52 K N -0.439 119.859 120.400 -0.170 0.000 2.074 52 K HA -0.221 4.095 4.320 -0.008 0.000 0.209 52 K C 2.001 178.464 176.600 -0.228 0.000 1.048 52 K CA 1.864 58.055 56.287 -0.160 0.000 0.926 52 K CB -0.176 32.222 32.500 -0.171 0.000 0.713 52 K HN 0.669 nan 8.250 nan 0.000 0.444 53 E N -0.842 119.150 120.200 -0.347 0.000 2.085 53 E HA -0.216 4.130 4.350 -0.008 0.000 0.194 53 E C 1.884 178.032 176.600 -0.754 0.000 0.994 53 E CA 1.470 57.449 56.400 -0.702 0.000 0.801 53 E CB -0.116 29.012 29.700 -0.955 0.000 0.743 53 E HN 0.402 nan 8.360 nan 0.000 0.453 54 Y N 0.573 120.725 120.300 -0.248 0.000 2.224 54 Y HA -0.165 4.380 4.550 -0.008 0.000 0.289 54 Y C 2.156 178.009 175.900 -0.079 0.000 1.146 54 Y CA 0.888 58.997 58.100 0.015 0.000 1.182 54 Y CB -0.064 38.504 38.460 0.181 0.000 0.983 54 Y HN 0.018 nan 8.280 nan 0.000 0.524 55 L N -0.752 120.489 121.223 0.030 0.000 2.156 55 L HA -0.150 4.185 4.340 -0.008 0.000 0.208 55 L C 2.048 178.863 176.870 -0.092 0.000 1.095 55 L CA 1.274 56.098 54.840 -0.027 0.000 0.770 55 L CB -0.281 41.757 42.059 -0.034 0.000 0.914 55 L HN 0.225 nan 8.230 nan 0.000 0.439 56 E N -0.185 119.914 120.200 -0.169 0.000 2.102 56 E HA -0.093 4.252 4.350 -0.008 0.000 0.190 56 E C 2.050 178.516 176.600 -0.223 0.000 0.971 56 E CA 0.648 56.934 56.400 -0.190 0.000 0.821 56 E CB 0.349 29.912 29.700 -0.229 0.000 0.777 56 E HN 0.370 nan 8.360 nan 0.000 0.460 57 K N -0.264 119.926 120.400 -0.350 0.000 2.056 57 K HA 0.040 4.356 4.320 -0.008 0.000 0.205 57 K C 0.130 176.649 176.600 -0.135 0.000 1.035 57 K CA 0.766 56.854 56.287 -0.332 0.000 0.955 57 K CB 0.354 32.481 32.500 -0.622 0.000 0.769 57 K HN -0.098 nan 8.250 nan 0.000 0.447 58 D N -1.587 118.808 120.400 -0.008 0.000 2.738 58 D HA 0.252 4.887 4.640 -0.008 0.000 0.218 58 D C -0.924 175.516 176.300 0.235 0.000 1.345 58 D CA -0.328 53.741 54.000 0.116 0.000 0.943 58 D CB 1.797 42.693 40.800 0.160 0.000 1.514 58 D HN 0.110 nan 8.370 nan 0.000 0.585 59 A N 3.169 126.023 122.820 0.057 0.000 2.251 59 A HA 0.077 4.392 4.320 -0.008 0.000 0.209 59 A C 0.977 178.608 177.584 0.077 0.000 1.187 59 A CA 0.489 52.592 52.037 0.110 0.000 0.823 59 A CB -0.380 18.631 19.000 0.019 0.000 0.846 59 A HN 0.649 nan 8.150 nan 0.000 0.486 60 Y N 0.397 120.819 120.300 0.203 0.000 2.314 60 Y HA 0.056 4.600 4.550 -0.009 0.000 0.294 60 Y C -1.338 174.615 175.900 0.089 0.000 1.119 60 Y CA -0.469 57.606 58.100 -0.041 0.000 1.179 60 Y CB -1.011 37.214 38.460 -0.393 0.000 1.025 60 Y HN 0.149 nan 8.280 nan 0.000 0.541 61 P HA -0.039 nan 4.420 nan 0.000 0.258 61 P C 0.805 178.327 177.300 0.370 0.000 1.172 61 P CA 2.192 65.623 63.100 0.552 0.000 0.762 61 P CB 0.154 32.138 31.700 0.474 0.000 0.764 62 G N 2.199 111.165 108.800 0.277 0.000 2.212 62 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.266 62 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.266 62 G C 0.503 175.458 174.900 0.091 0.000 0.978 62 G CA 0.147 45.323 45.100 0.125 0.000 0.632 62 G HN 0.865 nan 8.290 nan 0.000 0.537 63 A N -0.171 122.720 122.820 0.119 0.000 2.313 63 A HA 0.690 5.005 4.320 -0.008 0.000 0.261 63 A C 0.697 178.352 177.584 0.118 0.000 1.090 63 A CA 0.946 53.027 52.037 0.073 0.000 0.807 63 A CB 0.416 19.498 19.000 0.136 0.000 1.055 63 A HN 0.697 nan 8.150 nan 0.000 0.492 64 T N 1.413 116.001 114.554 0.056 0.000 2.737 64 T HA 0.452 4.798 4.350 -0.008 0.000 0.296 64 T C 0.077 174.871 174.700 0.157 0.000 0.922 64 T CA 0.052 62.214 62.100 0.103 0.000 1.079 64 T CB -0.142 68.697 68.868 -0.048 0.000 0.892 64 T HN 1.005 nan 8.240 nan 0.000 0.514 65 V N 1.512 121.483 119.914 0.096 0.000 2.628 65 V HA 1.089 5.204 4.120 -0.008 0.000 0.306 65 V C 0.263 176.359 176.094 0.004 0.000 1.045 65 V CA -0.448 61.872 62.300 0.034 0.000 0.905 65 V CB 1.364 33.055 31.823 -0.220 0.000 0.997 65 V HN 1.039 nan 8.190 nan 0.000 0.436 66 G N 3.138 111.961 108.800 0.038 0.000 2.325 66 G HA2 0.471 4.426 3.960 -0.008 0.000 0.295 66 G HA3 0.471 4.426 3.960 -0.008 0.000 0.295 66 G C -2.920 171.933 174.900 -0.078 0.000 1.274 66 G CA 0.081 45.123 45.100 -0.097 0.000 0.857 66 G HN 0.445 nan 8.290 nan 0.000 0.499 67 P HA 0.085 nan 4.420 nan 0.000 0.220 67 P C 0.904 177.922 177.300 -0.470 0.000 1.148 67 P CA 1.552 64.394 63.100 -0.429 0.000 0.803 67 P CB -0.061 31.394 31.700 -0.409 0.000 0.782 68 T N -2.614 111.827 114.554 -0.187 0.000 2.792 68 T HA 0.745 5.090 4.350 -0.008 0.000 0.280 68 T C -0.213 174.479 174.700 -0.014 0.000 0.990 68 T CA -1.028 61.022 62.100 -0.082 0.000 0.960 68 T CB 1.934 70.864 68.868 0.103 0.000 0.939 68 T HN 0.040 nan 8.240 nan 0.000 0.439 69 A N 2.579 125.376 122.820 -0.039 0.000 2.327 69 A HA 0.932 5.247 4.320 -0.008 0.000 0.283 69 A C 1.067 178.715 177.584 0.107 0.000 1.127 69 A CA 0.251 52.340 52.037 0.086 0.000 0.810 69 A CB -0.272 18.720 19.000 -0.014 0.000 1.066 69 A HN 2.245 nan 8.150 nan 0.000 0.492 70 G N 1.144 110.059 108.800 0.192 0.000 2.582 70 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.222 70 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.222 70 G C -0.490 174.298 174.900 -0.186 0.000 1.311 70 G CA -0.475 44.583 45.100 -0.070 0.000 0.915 70 G HN 0.947 nan 8.290 nan 0.000 0.528 71 R N -0.722 119.678 120.500 -0.166 0.000 2.407 71 R HA 0.635 4.970 4.340 -0.008 0.000 0.303 71 R C -0.231 176.023 176.300 -0.076 0.000 0.981 71 R CA -0.580 55.437 56.100 -0.138 0.000 0.905 71 R CB 1.210 31.426 30.300 -0.141 0.000 1.099 71 R HN 0.420 nan 8.270 nan 0.000 0.459 72 I N 2.974 123.512 120.570 -0.054 0.000 2.382 72 I HA 0.169 4.334 4.170 -0.008 0.000 0.285 72 I C 0.101 176.198 176.117 -0.034 0.000 1.007 72 I CA -0.763 60.517 61.300 -0.033 0.000 1.142 72 I CB 1.603 39.594 38.000 -0.015 0.000 1.289 72 I HN 0.412 nan 8.210 nan 0.000 0.453 73 K N 6.696 127.075 120.400 -0.034 0.000 2.473 73 K HA -0.134 4.181 4.320 -0.008 0.000 0.277 73 K C 0.186 176.772 176.600 -0.023 0.000 1.052 73 K CA 0.729 56.998 56.287 -0.030 0.000 1.114 73 K CB 0.214 32.697 32.500 -0.028 0.000 0.869 73 K HN 0.629 nan 8.250 nan 0.000 0.481 74 D N 2.954 123.341 120.400 -0.022 0.000 3.067 74 D HA -0.217 4.418 4.640 -0.008 0.000 0.216 74 D C 0.689 176.977 176.300 -0.019 0.000 1.162 74 D CA 1.613 55.602 54.000 -0.018 0.000 0.960 74 D CB -1.341 39.449 40.800 -0.016 0.000 1.129 74 D HN 1.045 nan 8.370 nan 0.000 0.408 75 G N 0.003 108.789 108.800 -0.023 0.000 2.168 75 G HA2 -0.328 3.627 3.960 -0.008 0.000 0.257 75 G HA3 -0.328 3.627 3.960 -0.008 0.000 0.257 75 G C 0.193 175.072 174.900 -0.035 0.000 0.997 75 G CA 0.608 45.689 45.100 -0.031 0.000 0.708 75 G HN 0.530 nan 8.290 nan 0.000 0.520 76 L N 0.682 121.892 121.223 -0.021 0.000 2.295 76 L HA 0.742 5.077 4.340 -0.008 0.000 0.285 76 L C 0.465 177.336 176.870 0.003 0.000 1.035 76 L CA -1.007 53.828 54.840 -0.008 0.000 0.806 76 L CB 1.619 43.675 42.059 -0.006 0.000 1.214 76 L HN 0.343 nan 8.230 nan 0.000 0.426 77 V N 1.484 121.415 119.914 0.028 0.000 3.007 77 V HA 0.582 4.697 4.120 -0.008 0.000 0.311 77 V C -0.953 175.203 176.094 0.104 0.000 1.120 77 V CA -1.031 61.294 62.300 0.042 0.000 0.980 77 V CB 2.074 33.905 31.823 0.012 0.000 1.033 77 V HN 0.697 nan 8.190 nan 0.000 0.429 78 K N 3.092 123.546 120.400 0.089 0.000 2.235 78 K HA 0.771 5.086 4.320 -0.008 0.000 0.266 78 K C -1.329 175.346 176.600 0.125 0.000 0.980 78 K CA -0.425 55.936 56.287 0.123 0.000 0.849 78 K CB 1.918 34.461 32.500 0.071 0.000 1.098 78 K HN 0.732 nan 8.250 nan 0.000 0.445 79 I N 1.949 122.643 120.570 0.207 0.000 2.447 79 I HA 0.089 4.255 4.170 -0.008 0.000 0.287 79 I C -0.150 176.067 176.117 0.166 0.000 1.023 79 I CA -0.416 60.953 61.300 0.115 0.000 1.083 79 I CB 2.030 39.971 38.000 -0.098 0.000 1.245 79 I HN 0.635 nan 8.210 nan 0.000 0.434 80 S N 4.661 120.417 115.700 0.093 0.000 3.614 80 S HA -0.208 4.257 4.470 -0.008 0.000 0.360 80 S C 1.232 175.881 174.600 0.082 0.000 1.023 80 S CA 0.953 59.202 58.200 0.081 0.000 1.114 80 S CB -1.089 62.157 63.200 0.077 0.000 0.907 80 S HN 1.370 nan 8.310 nan 0.000 0.470 81 G N -0.019 108.826 108.800 0.074 0.000 2.168 81 G HA2 -0.345 3.610 3.960 -0.008 0.000 0.263 81 G HA3 -0.345 3.610 3.960 -0.008 0.000 0.263 81 G C -0.122 174.810 174.900 0.054 0.000 0.977 81 G CA 1.010 46.143 45.100 0.054 0.000 0.659 81 G HN 0.783 nan 8.290 nan 0.000 0.533 82 K N 0.502 120.962 120.400 0.100 0.000 2.156 82 K HA 0.463 4.779 4.320 -0.008 0.000 0.254 82 K C -1.072 175.559 176.600 0.051 0.000 0.950 82 K CA -0.858 55.450 56.287 0.034 0.000 0.849 82 K CB 0.792 33.290 32.500 -0.002 0.000 1.100 82 K HN 0.000 nan 8.250 nan 0.000 0.434 83 D N 2.251 122.599 120.400 -0.086 0.000 2.264 83 D HA 0.206 4.841 4.640 -0.008 0.000 0.250 83 D C -1.053 175.121 176.300 -0.210 0.000 1.113 83 D CA 0.331 54.300 54.000 -0.052 0.000 0.871 83 D CB 0.545 41.308 40.800 -0.062 0.000 1.167 83 D HN 0.306 nan 8.370 nan 0.000 0.447 84 Y N 0.766 121.041 120.300 -0.041 0.000 2.425 84 Y HA 0.441 4.990 4.550 -0.002 0.000 0.344 84 Y C 0.015 175.866 175.900 -0.080 0.000 0.969 84 Y CA -0.911 57.154 58.100 -0.059 0.000 1.052 84 Y CB 1.452 39.868 38.460 -0.072 0.000 1.215 84 Y HN 0.148 nan 8.280 nan 0.000 0.451 85 I N 4.901 125.500 120.570 0.048 0.000 2.330 85 I HA 0.326 4.491 4.170 -0.008 0.000 0.289 85 I C -0.584 175.512 176.117 -0.036 0.000 1.001 85 I CA -0.317 60.980 61.300 -0.005 0.000 1.193 85 I CB 0.590 38.580 38.000 -0.018 0.000 1.345 85 I HN 0.334 nan 8.210 nan 0.000 0.461 86 L N 4.874 126.036 121.223 -0.101 0.000 2.439 86 L HA 0.317 4.652 4.340 -0.008 0.000 0.259 86 L C 0.950 177.783 176.870 -0.062 0.000 1.129 86 L CA -0.671 54.062 54.840 -0.179 0.000 0.803 86 L CB 0.279 42.124 42.059 -0.358 0.000 1.161 86 L HN 0.636 nan 8.230 nan 0.000 0.462 87 N N 1.471 120.161 118.700 -0.016 0.000 2.357 87 N HA -0.060 4.675 4.740 -0.008 0.000 0.257 87 N C -0.954 174.579 175.510 0.038 0.000 1.250 87 N CA 0.191 53.264 53.050 0.037 0.000 0.862 87 N CB 0.551 39.092 38.487 0.091 0.000 1.066 87 N HN 0.544 nan 8.380 nan 0.000 0.468 88 Q N 2.232 122.050 119.800 0.030 0.000 2.368 88 Q HA 0.177 4.512 4.340 -0.008 0.000 0.256 88 Q C 0.167 176.190 176.000 0.039 0.000 0.980 88 Q CA -0.638 55.180 55.803 0.025 0.000 0.887 88 Q CB 0.841 29.586 28.738 0.010 0.000 1.221 88 Q HN 0.638 nan 8.270 nan 0.000 0.458 89 N N 1.573 120.302 118.700 0.048 0.000 2.170 89 N HA -0.007 4.729 4.740 -0.008 0.000 0.222 89 N C -0.478 175.062 175.510 0.050 0.000 1.218 89 N CA -0.066 53.021 53.050 0.062 0.000 0.889 89 N CB 0.845 39.393 38.487 0.101 0.000 1.083 89 N HN 0.518 nan 8.380 nan 0.000 0.520 90 E N 0.689 120.905 120.200 0.026 0.000 3.117 90 E HA 0.414 4.759 4.350 -0.008 0.000 0.262 90 E C 0.060 176.663 176.600 0.005 0.000 1.202 90 E CA -0.152 56.257 56.400 0.014 0.000 0.853 90 E CB 0.008 29.701 29.700 -0.012 0.000 1.426 90 E HN 0.323 nan 8.360 nan 0.000 0.387 91 G N 3.861 112.667 108.800 0.011 0.000 2.528 91 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.262 91 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.262 91 G C -1.843 173.059 174.900 0.003 0.000 1.200 91 G CA -0.027 45.077 45.100 0.005 0.000 0.951 91 G HN 0.468 nan 8.290 nan 0.000 0.566 92 P HA 0.197 nan 4.420 nan 0.000 0.249 92 P C 0.578 177.871 177.300 -0.011 0.000 1.229 92 P CA 0.677 63.773 63.100 -0.006 0.000 0.788 92 P CB 0.304 31.998 31.700 -0.009 0.000 1.072 93 Q N -0.192 119.599 119.800 -0.015 0.000 2.260 93 Q HA 0.374 4.709 4.340 -0.008 0.000 0.238 93 Q C -0.076 175.915 176.000 -0.016 0.000 0.948 93 Q CA 0.397 56.185 55.803 -0.025 0.000 0.895 93 Q CB 0.339 29.051 28.738 -0.044 0.000 1.218 93 Q HN -0.174 nan 8.270 nan 0.000 0.470 94 T N 2.313 116.857 114.554 -0.017 0.000 2.801 94 T HA 0.465 4.810 4.350 -0.008 0.000 0.306 94 T C -1.063 173.626 174.700 -0.020 0.000 1.020 94 T CA -0.473 61.632 62.100 0.008 0.000 0.948 94 T CB 0.059 68.936 68.868 0.015 0.000 0.962 94 T HN 0.306 nan 8.240 nan 0.000 0.465 95 L N 5.428 126.628 121.223 -0.040 0.000 2.296 95 L HA 0.467 4.802 4.340 -0.008 0.000 0.286 95 L C 0.083 176.889 176.870 -0.107 0.000 1.023 95 L CA -0.007 54.718 54.840 -0.192 0.000 0.812 95 L CB 0.138 42.051 42.059 -0.244 0.000 1.223 95 L HN 0.688 nan 8.230 nan 0.000 0.421 96 H N 4.376 123.419 119.070 -0.045 0.000 2.626 96 H HA -0.167 4.384 4.556 -0.008 0.000 0.317 96 H C 1.267 176.647 175.328 0.086 0.000 1.140 96 H CA 0.950 56.973 56.048 -0.042 0.000 1.134 96 H CB -1.446 28.193 29.762 -0.206 0.000 1.486 96 H HN 1.121 nan 8.280 nan 0.000 0.417 97 G N -1.914 107.025 108.800 0.232 0.000 2.205 97 G HA2 0.058 4.013 3.960 -0.008 0.000 0.261 97 G HA3 0.058 4.013 3.960 -0.008 0.000 0.261 97 G C 1.012 176.108 174.900 0.328 0.000 0.980 97 G CA 1.016 46.282 45.100 0.277 0.000 0.632 97 G HN 1.847 nan 8.290 nan 0.000 0.533 98 G N -0.617 108.339 108.800 0.259 0.000 2.655 98 G HA2 0.381 4.336 3.960 -0.008 0.000 0.680 98 G HA3 0.381 4.336 3.960 -0.008 0.000 0.680 98 G C -0.111 174.928 174.900 0.232 0.000 1.302 98 G CA 0.539 45.769 45.100 0.217 0.000 0.872 98 G HN 1.962 nan 8.290 nan 0.000 0.540 99 E N 0.384 120.688 120.200 0.174 0.000 2.404 99 E HA 0.426 4.771 4.350 -0.008 0.000 0.261 99 E C 0.097 176.780 176.600 0.138 0.000 1.074 99 E CA 0.353 56.848 56.400 0.157 0.000 0.917 99 E CB 0.465 30.225 29.700 0.100 0.000 0.965 99 E HN 0.631 nan 8.360 nan 0.000 0.433 100 E N -0.301 119.955 120.200 0.093 0.000 2.328 100 E HA -0.221 4.124 4.350 -0.008 0.000 0.233 100 E C -0.333 176.271 176.600 0.006 0.000 1.219 100 E CA 0.988 57.389 56.400 0.000 0.000 0.717 100 E CB -1.739 27.965 29.700 0.007 0.000 1.210 100 E HN 0.547 nan 8.360 nan 0.000 0.381 101 S N -0.440 115.318 115.700 0.095 0.000 2.596 101 S HA 0.343 4.808 4.470 -0.008 0.000 0.262 101 S C 1.970 176.624 174.600 0.089 0.000 1.218 101 S CA 0.045 58.349 58.200 0.173 0.000 0.998 101 S CB 0.487 63.899 63.200 0.353 0.000 1.060 101 S HN 0.427 nan 8.310 nan 0.000 0.552 102 I N 0.870 121.571 120.570 0.218 0.000 2.657 102 I HA -0.148 4.017 4.170 -0.008 0.000 0.261 102 I C 1.874 178.227 176.117 0.394 0.000 1.212 102 I CA 1.773 63.229 61.300 0.260 0.000 1.453 102 I CB -0.818 37.370 38.000 0.314 0.000 1.092 102 I HN 0.711 nan 8.210 nan 0.000 0.452 103 H N 1.309 120.517 119.070 0.231 0.000 2.547 103 H HA 0.032 4.583 4.556 -0.009 0.000 0.272 103 H C 1.646 177.042 175.328 0.113 0.000 0.989 103 H CA 1.274 57.424 56.048 0.170 0.000 1.214 103 H CB -0.931 28.903 29.762 0.120 0.000 1.389 103 H HN 0.557 nan 8.280 nan 0.000 0.577 104 T N -2.036 112.273 114.554 -0.408 0.000 3.092 104 T HA 0.212 4.557 4.350 -0.008 0.000 0.258 104 T C 0.510 175.174 174.700 -0.059 0.000 1.031 104 T CA -0.663 61.275 62.100 -0.270 0.000 0.925 104 T CB 0.586 69.233 68.868 -0.368 0.000 1.036 104 T HN -0.026 nan 8.240 nan 0.000 0.544 105 K N 1.291 121.722 120.400 0.052 0.000 2.123 105 K HA 0.550 4.865 4.320 -0.008 0.000 0.248 105 K C -0.503 176.243 176.600 0.243 0.000 0.969 105 K CA -0.821 55.519 56.287 0.088 0.000 0.882 105 K CB 1.880 34.375 32.500 -0.008 0.000 1.080 105 K HN 0.232 nan 8.250 nan 0.000 0.441 106 L N 1.898 123.233 121.223 0.187 0.000 2.265 106 L HA 0.285 4.620 4.340 -0.008 0.000 0.288 106 L C -0.576 176.498 176.870 0.339 0.000 1.058 106 L CA -0.709 54.298 54.840 0.278 0.000 0.809 106 L CB 0.437 42.611 42.059 0.191 0.000 1.179 106 L HN 0.358 nan 8.230 nan 0.000 0.429 107 W N 1.942 123.342 121.300 0.165 0.000 2.448 107 W HA 0.433 5.088 4.660 -0.008 0.000 0.339 107 W C 0.681 177.381 176.519 0.302 0.000 1.124 107 W CA -0.572 56.905 57.345 0.219 0.000 1.262 107 W CB 1.318 30.950 29.460 0.287 0.000 1.251 107 W HN 0.429 nan 8.180 nan 0.000 0.597 108 T N -0.067 114.741 114.554 0.424 0.000 2.849 108 T HA 0.629 4.974 4.350 -0.008 0.000 0.284 108 T C -0.906 174.037 174.700 0.405 0.000 1.004 108 T CA -0.203 62.085 62.100 0.313 0.000 1.021 108 T CB 1.013 69.958 68.868 0.128 0.000 1.013 108 T HN 0.477 nan 8.240 nan 0.000 0.527 109 Y N -2.456 117.880 120.300 0.060 0.000 2.656 109 Y HA 0.760 5.305 4.550 -0.008 0.000 0.334 109 Y C -1.389 174.432 175.900 -0.131 0.000 1.179 109 Y CA -1.270 56.748 58.100 -0.137 0.000 1.050 109 Y CB 1.291 39.441 38.460 -0.517 0.000 1.308 109 Y HN 0.752 nan 8.280 nan 0.000 0.456 110 E N 1.461 121.600 120.200 -0.102 0.000 2.314 110 E HA 0.601 4.946 4.350 -0.008 0.000 0.272 110 E C -1.716 174.879 176.600 -0.008 0.000 0.884 110 E CA -1.223 55.107 56.400 -0.117 0.000 0.753 110 E CB 3.345 32.993 29.700 -0.086 0.000 1.213 110 E HN 0.538 nan 8.360 nan 0.000 0.432 111 V N 1.943 121.868 119.914 0.018 0.000 2.483 111 V HA 0.413 4.528 4.120 -0.008 0.000 0.295 111 V C -0.232 175.869 176.094 0.011 0.000 1.035 111 V CA -0.390 61.931 62.300 0.035 0.000 0.896 111 V CB 1.796 33.667 31.823 0.080 0.000 0.986 111 V HN 0.681 nan 8.190 nan 0.000 0.447 112 T N 3.168 117.727 114.554 0.010 0.000 2.864 112 T HA 0.262 4.607 4.350 -0.008 0.000 0.299 112 T C -0.801 173.911 174.700 0.019 0.000 1.011 112 T CA -0.373 61.732 62.100 0.008 0.000 0.975 112 T CB 0.978 69.846 68.868 0.000 0.000 0.962 112 T HN 0.744 nan 8.240 nan 0.000 0.448 113 D N 3.259 123.671 120.400 0.019 0.000 2.313 113 D HA 0.261 4.896 4.640 -0.008 0.000 0.239 113 D C 0.436 176.745 176.300 0.015 0.000 1.142 113 D CA -0.551 53.463 54.000 0.024 0.000 0.847 113 D CB 0.894 41.709 40.800 0.026 0.000 1.082 113 D HN 0.434 nan 8.370 nan 0.000 0.480 114 L N 3.154 124.385 121.223 0.014 0.000 2.857 114 L HA 0.347 4.682 4.340 -0.008 0.000 0.249 114 L C 1.658 178.529 176.870 0.002 0.000 1.172 114 L CA 0.013 54.856 54.840 0.005 0.000 0.980 114 L CB 0.059 42.118 42.059 0.001 0.000 1.299 114 L HN 0.727 nan 8.230 nan 0.000 0.535 115 G N 1.038 109.842 108.800 0.007 0.000 4.315 115 G HA2 -0.406 3.549 3.960 -0.008 0.000 0.280 115 G HA3 -0.406 3.549 3.960 -0.008 0.000 0.280 115 G C 1.010 175.908 174.900 -0.004 0.000 1.649 115 G CA 0.410 45.512 45.100 0.002 0.000 1.108 115 G HN 0.251 nan 8.290 nan 0.000 0.667 116 A N 1.004 123.815 122.820 -0.014 0.000 2.067 116 A HA 0.422 4.737 4.320 -0.008 0.000 0.219 116 A C 1.081 178.640 177.584 -0.042 0.000 1.158 116 A CA 2.448 54.466 52.037 -0.031 0.000 0.661 116 A CB -0.177 18.802 19.000 -0.034 0.000 0.801 116 A HN 0.885 nan 8.150 nan 0.000 0.452 117 E N -0.922 119.267 120.200 -0.018 0.000 2.317 117 E HA 0.560 4.905 4.350 -0.008 0.000 0.270 117 E C -1.946 174.671 176.600 0.029 0.000 0.885 117 E CA -0.602 55.797 56.400 -0.002 0.000 0.760 117 E CB 2.258 31.956 29.700 -0.004 0.000 1.227 117 E HN -0.031 nan 8.360 nan 0.000 0.434 118 V N 3.312 123.267 119.914 0.068 0.000 2.588 118 V HA 0.353 4.468 4.120 -0.008 0.000 0.304 118 V C -0.758 175.392 176.094 0.093 0.000 1.042 118 V CA -0.766 61.583 62.300 0.081 0.000 0.877 118 V CB 1.774 33.658 31.823 0.102 0.000 0.996 118 V HN 0.703 nan 8.190 nan 0.000 0.425 119 Q N 2.541 122.372 119.800 0.052 0.000 2.345 119 Q HA 0.787 5.122 4.340 -0.008 0.000 0.268 119 Q C -1.413 174.579 176.000 -0.015 0.000 1.054 119 Q CA -0.818 55.002 55.803 0.028 0.000 0.835 119 Q CB 3.082 31.826 28.738 0.011 0.000 1.339 119 Q HN 0.564 nan 8.270 nan 0.000 0.447 120 V N 2.125 121.992 119.914 -0.078 0.000 2.409 120 V HA 0.323 4.438 4.120 -0.008 0.000 0.290 120 V C -0.609 175.314 176.094 -0.286 0.000 1.017 120 V CA -0.752 61.416 62.300 -0.219 0.000 0.841 120 V CB 1.418 33.033 31.823 -0.346 0.000 1.003 120 V HN 0.588 nan 8.190 nan 0.000 0.426 121 K N 4.729 124.994 120.400 -0.226 0.000 2.263 121 K HA 0.567 4.882 4.320 -0.008 0.000 0.272 121 K C -1.328 175.194 176.600 -0.129 0.000 1.033 121 K CA -0.412 55.807 56.287 -0.112 0.000 0.884 121 K CB 0.652 33.142 32.500 -0.017 0.000 1.107 121 K HN 0.461 nan 8.250 nan 0.000 0.460 122 F N 1.414 121.435 119.950 0.118 0.000 2.399 122 F HA 0.316 4.838 4.527 -0.008 0.000 0.334 122 F C 0.359 176.442 175.800 0.471 0.000 1.097 122 F CA -0.277 57.886 58.000 0.270 0.000 1.076 122 F CB 1.953 40.964 39.000 0.019 0.000 1.162 122 F HN 0.335 nan 8.300 nan 0.000 0.495 123 S N 3.253 119.373 115.700 0.700 0.000 2.549 123 S HA 0.820 5.285 4.470 -0.008 0.000 0.280 123 S C -1.642 173.049 174.600 0.152 0.000 1.109 123 S CA -0.668 57.794 58.200 0.436 0.000 0.905 123 S CB 2.283 65.601 63.200 0.198 0.000 1.081 123 S HN 0.510 nan 8.310 nan 0.000 0.477 124 L N 1.836 122.917 121.223 -0.236 0.000 2.506 124 L HA 0.714 5.049 4.340 -0.008 0.000 0.257 124 L C -1.839 174.821 176.870 -0.351 0.000 0.964 124 L CA -0.447 54.054 54.840 -0.565 0.000 0.836 124 L CB 1.944 43.067 42.059 -1.560 0.000 1.384 124 L HN 0.508 nan 8.230 nan 0.000 0.410 125 V N 2.664 122.422 119.914 -0.260 0.000 2.384 125 V HA 0.545 4.660 4.120 -0.008 0.000 0.287 125 V C -0.051 175.940 176.094 -0.170 0.000 1.020 125 V CA -0.435 61.762 62.300 -0.173 0.000 0.850 125 V CB 1.605 33.363 31.823 -0.109 0.000 0.987 125 V HN 0.787 nan 8.190 nan 0.000 0.436 126 S N 4.953 120.566 115.700 -0.145 0.000 2.410 126 S HA 0.369 4.834 4.470 -0.008 0.000 0.304 126 S C 0.129 174.690 174.600 -0.065 0.000 1.095 126 S CA -0.722 57.415 58.200 -0.105 0.000 1.089 126 S CB -0.190 62.951 63.200 -0.097 0.000 0.968 126 S HN 0.812 nan 8.310 nan 0.000 0.480 127 N N 3.489 122.163 118.700 -0.043 0.000 2.416 127 N HA 0.081 4.817 4.740 -0.008 0.000 0.246 127 N C -0.419 175.093 175.510 0.003 0.000 1.260 127 N CA -0.069 52.968 53.050 -0.021 0.000 0.897 127 N CB 0.308 38.787 38.487 -0.013 0.000 1.110 127 N HN 0.673 nan 8.380 nan 0.000 0.439 128 D N 0.075 120.478 120.400 0.005 0.000 2.493 128 D HA 0.206 4.841 4.640 -0.008 0.000 0.240 128 D C 1.180 177.506 176.300 0.043 0.000 1.142 128 D CA 1.506 55.519 54.000 0.022 0.000 0.872 128 D CB 0.056 40.865 40.800 0.016 0.000 1.173 128 D HN 0.685 nan 8.370 nan 0.000 0.467 129 G N 2.566 111.408 108.800 0.070 0.000 2.199 129 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.254 129 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.254 129 G C 0.576 175.538 174.900 0.102 0.000 0.982 129 G CA 0.334 45.484 45.100 0.084 0.000 0.632 129 G HN 0.706 nan 8.290 nan 0.000 0.529 130 T N 1.859 116.478 114.554 0.107 0.000 2.793 130 T HA 0.347 4.692 4.350 -0.008 0.000 0.289 130 T C 1.032 175.863 174.700 0.218 0.000 0.956 130 T CA 0.937 63.109 62.100 0.120 0.000 1.177 130 T CB 0.279 69.195 68.868 0.081 0.000 0.897 130 T HN 0.562 nan 8.240 nan 0.000 0.533 131 N N 2.058 120.862 118.700 0.173 0.000 2.708 131 N HA -0.229 4.506 4.740 -0.008 0.000 0.251 131 N C 1.120 176.703 175.510 0.122 0.000 1.123 131 N CA 1.780 54.947 53.050 0.195 0.000 0.739 131 N CB -1.368 37.304 38.487 0.308 0.000 1.113 131 N HN 1.169 nan 8.380 nan 0.000 0.561 132 G N -2.682 106.171 108.800 0.088 0.000 2.175 132 G HA2 -0.351 3.604 3.960 -0.008 0.000 0.244 132 G HA3 -0.351 3.604 3.960 -0.008 0.000 0.244 132 G C -0.149 174.727 174.900 -0.041 0.000 0.982 132 G CA 0.268 45.372 45.100 0.007 0.000 0.641 132 G HN 0.428 nan 8.290 nan 0.000 0.527 133 Y N 1.776 122.090 120.300 0.023 0.000 2.336 133 Y HA 0.482 5.029 4.550 -0.006 0.000 0.335 133 Y C -1.730 174.139 175.900 -0.052 0.000 1.046 133 Y CA -2.155 55.930 58.100 -0.026 0.000 1.198 133 Y CB 1.051 39.513 38.460 0.003 0.000 1.182 133 Y HN -0.008 nan 8.280 nan 0.000 0.502 134 P HA 0.222 nan 4.420 nan 0.000 0.269 134 P C 0.186 177.493 177.300 0.011 0.000 1.209 134 P CA 0.199 63.284 63.100 -0.025 0.000 0.776 134 P CB 1.164 32.777 31.700 -0.145 0.000 0.876 135 G N 1.244 110.045 108.800 0.001 0.000 2.694 135 G HA2 0.408 4.363 3.960 -0.008 0.000 0.246 135 G HA3 0.408 4.363 3.960 -0.008 0.000 0.246 135 G C -1.159 173.727 174.900 -0.022 0.000 1.205 135 G CA -0.754 44.334 45.100 -0.021 0.000 0.891 135 G HN 0.585 nan 8.290 nan 0.000 0.515 136 K N -0.372 120.010 120.400 -0.030 0.000 2.219 136 K HA 0.532 4.847 4.320 -0.008 0.000 0.258 136 K C -0.712 175.841 176.600 -0.078 0.000 1.008 136 K CA -0.116 56.144 56.287 -0.045 0.000 0.928 136 K CB 1.177 33.651 32.500 -0.044 0.000 0.983 136 K HN 0.314 nan 8.250 nan 0.000 0.484 137 I N 2.197 122.703 120.570 -0.107 0.000 2.382 137 I HA 0.146 4.311 4.170 -0.008 0.000 0.286 137 I C -0.347 175.671 176.117 -0.164 0.000 1.002 137 I CA -0.752 60.442 61.300 -0.176 0.000 1.135 137 I CB 1.694 39.543 38.000 -0.252 0.000 1.288 137 I HN 0.621 nan 8.210 nan 0.000 0.448 138 E N 7.808 127.921 120.200 -0.145 0.000 2.194 138 E HA 0.470 4.815 4.350 -0.008 0.000 0.284 138 E C -0.816 175.723 176.600 -0.103 0.000 1.035 138 E CA -0.263 56.074 56.400 -0.105 0.000 0.836 138 E CB 1.376 31.038 29.700 -0.065 0.000 1.070 138 E HN 0.495 nan 8.360 nan 0.000 0.401 139 M N 1.505 121.067 119.600 -0.063 0.000 2.602 139 M HA 0.376 4.852 4.480 -0.008 0.000 0.312 139 M C -0.340 176.087 176.300 0.212 0.000 1.181 139 M CA -0.823 54.513 55.300 0.059 0.000 0.910 139 M CB 2.250 34.950 32.600 0.167 0.000 1.723 139 M HN 0.411 nan 8.290 nan 0.000 0.459 140 S N 0.716 116.592 115.700 0.292 0.000 2.540 140 S HA 0.854 5.319 4.470 -0.008 0.000 0.275 140 S C -1.274 173.481 174.600 0.257 0.000 1.123 140 S CA -0.792 57.608 58.200 0.333 0.000 0.907 140 S CB 1.871 65.195 63.200 0.207 0.000 1.081 140 S HN 0.484 nan 8.310 nan 0.000 0.476 141 V N 2.304 122.325 119.914 0.178 0.000 2.483 141 V HA 0.583 4.699 4.120 -0.008 0.000 0.297 141 V C -0.450 175.562 176.094 -0.136 0.000 1.027 141 V CA -0.426 61.770 62.300 -0.173 0.000 0.855 141 V CB 1.980 33.556 31.823 -0.413 0.000 0.995 141 V HN 1.048 nan 8.190 nan 0.000 0.424 142 T N 4.458 118.885 114.554 -0.211 0.000 2.770 142 T HA 0.477 4.822 4.350 -0.008 0.000 0.283 142 T C -0.538 174.024 174.700 -0.230 0.000 0.988 142 T CA -0.360 61.672 62.100 -0.114 0.000 0.957 142 T CB 0.260 69.130 68.868 0.003 0.000 0.930 142 T HN 0.565 nan 8.240 nan 0.000 0.443 143 H N 2.117 121.115 119.070 -0.121 0.000 2.467 143 H HA 0.578 5.129 4.556 -0.008 0.000 0.326 143 H C 0.169 175.440 175.328 -0.095 0.000 1.094 143 H CA -0.343 55.605 56.048 -0.166 0.000 1.253 143 H CB 1.586 30.859 29.762 -0.816 0.000 1.439 143 H HN 0.712 nan 8.280 nan 0.000 0.479 144 S N 2.973 118.825 115.700 0.254 0.000 2.599 144 S HA 0.640 5.105 4.470 -0.008 0.000 0.287 144 S C -1.170 173.708 174.600 0.463 0.000 1.105 144 S CA -0.845 57.504 58.200 0.250 0.000 0.899 144 S CB 2.442 65.728 63.200 0.142 0.000 1.100 144 S HN 0.352 nan 8.310 nan 0.000 0.482 145 F N 2.040 122.101 119.950 0.185 0.000 2.569 145 F HA 0.655 5.177 4.527 -0.008 0.000 0.312 145 F C -1.360 174.510 175.800 0.118 0.000 1.109 145 F CA -0.917 57.186 58.000 0.172 0.000 0.919 145 F CB 1.919 40.993 39.000 0.124 0.000 1.211 145 F HN 0.947 nan 8.300 nan 0.000 0.446 146 D N 2.030 122.174 120.400 -0.427 0.000 2.585 146 D HA 0.255 4.891 4.640 -0.008 0.000 0.254 146 D C -0.109 175.882 176.300 -0.515 0.000 1.067 146 D CA -0.506 53.285 54.000 -0.348 0.000 1.090 146 D CB 0.762 41.475 40.800 -0.145 0.000 1.408 146 D HN 0.345 nan 8.370 nan 0.000 0.554 147 D N -0.816 119.429 120.400 -0.259 0.000 2.392 147 D HA -0.039 4.596 4.640 -0.008 0.000 0.228 147 D C 0.048 176.248 176.300 -0.167 0.000 1.003 147 D CA 0.621 54.501 54.000 -0.201 0.000 0.917 147 D CB 0.081 40.822 40.800 -0.100 0.000 0.890 147 D HN 0.358 nan 8.370 nan 0.000 0.532 148 D N 0.349 120.647 120.400 -0.169 0.000 2.368 148 D HA 0.016 4.651 4.640 -0.008 0.000 0.218 148 D C 0.113 176.367 176.300 -0.076 0.000 1.112 148 D CA -0.118 53.828 54.000 -0.090 0.000 0.834 148 D CB 0.294 41.061 40.800 -0.056 0.000 0.953 148 D HN -0.012 nan 8.370 nan 0.000 0.505 149 N N 0.831 119.428 118.700 -0.171 0.000 2.818 149 N HA -0.171 4.564 4.740 -0.008 0.000 0.250 149 N C -0.445 175.263 175.510 0.330 0.000 1.108 149 N CA 0.661 53.754 53.050 0.072 0.000 0.745 149 N CB -1.214 37.395 38.487 0.202 0.000 1.104 149 N HN 0.362 nan 8.380 nan 0.000 0.557 150 K N 0.143 120.620 120.400 0.128 0.000 2.234 150 K HA 0.231 4.546 4.320 -0.008 0.000 0.277 150 K C -0.146 176.756 176.600 0.503 0.000 1.038 150 K CA -0.592 55.871 56.287 0.293 0.000 0.888 150 K CB 0.927 33.493 32.500 0.110 0.000 1.091 150 K HN 0.155 nan 8.250 nan 0.000 0.467 151 W N 6.059 127.578 121.300 0.366 0.000 2.291 151 W HA 0.280 4.935 4.660 -0.008 0.000 0.312 151 W C -0.851 175.811 176.519 0.238 0.000 1.061 151 W CA -0.988 56.508 57.345 0.251 0.000 1.296 151 W CB 0.530 29.864 29.460 -0.210 0.000 1.223 151 W HN 0.324 nan 8.180 nan 0.000 0.421 152 K N 7.100 127.596 120.400 0.160 0.000 2.259 152 K HA 0.580 4.896 4.320 -0.008 0.000 0.252 152 K C -1.172 175.373 176.600 -0.091 0.000 0.936 152 K CA -0.715 55.525 56.287 -0.078 0.000 0.810 152 K CB 1.179 33.687 32.500 0.013 0.000 1.143 152 K HN 0.599 nan 8.250 nan 0.000 0.427 153 I N 3.090 123.545 120.570 -0.192 0.000 2.418 153 I HA 0.241 4.406 4.170 -0.008 0.000 0.287 153 I C -0.877 175.137 176.117 -0.172 0.000 1.008 153 I CA -0.969 60.168 61.300 -0.272 0.000 1.104 153 I CB 1.522 39.330 38.000 -0.321 0.000 1.264 153 I HN 0.602 nan 8.210 nan 0.000 0.438 154 H N 5.978 124.848 119.070 -0.332 0.000 2.547 154 H HA 0.544 5.096 4.556 -0.008 0.000 0.342 154 H C -1.751 173.458 175.328 -0.198 0.000 1.048 154 H CA -0.509 55.454 56.048 -0.141 0.000 1.204 154 H CB 1.019 30.739 29.762 -0.071 0.000 1.493 154 H HN 0.344 nan 8.280 nan 0.000 0.511 155 Y N 2.254 122.280 120.300 -0.456 0.000 2.420 155 Y HA 0.464 5.010 4.550 -0.008 0.000 0.334 155 Y C 0.191 175.921 175.900 -0.283 0.000 1.094 155 Y CA -0.670 57.317 58.100 -0.190 0.000 1.126 155 Y CB 1.573 40.125 38.460 0.153 0.000 1.217 155 Y HN 0.570 nan 8.280 nan 0.000 0.462 156 E N 1.052 121.341 120.200 0.149 0.000 2.356 156 E HA 0.836 5.181 4.350 -0.008 0.000 0.275 156 E C -1.513 175.206 176.600 0.199 0.000 0.904 156 E CA -1.184 55.314 56.400 0.163 0.000 0.757 156 E CB 2.662 32.419 29.700 0.095 0.000 1.232 156 E HN 0.665 nan 8.360 nan 0.000 0.442 157 A N 2.562 125.458 122.820 0.128 0.000 2.604 157 A HA 0.728 5.043 4.320 -0.008 0.000 0.295 157 A C -1.611 175.898 177.584 -0.125 0.000 1.067 157 A CA -0.583 51.368 52.037 -0.143 0.000 0.683 157 A CB 1.321 19.888 19.000 -0.722 0.000 1.281 157 A HN 0.446 nan 8.150 nan 0.000 0.407 158 I N 1.014 121.481 120.570 -0.170 0.000 2.656 158 I HA 0.519 4.684 4.170 -0.008 0.000 0.292 158 I C -0.185 175.841 176.117 -0.152 0.000 1.144 158 I CA -0.360 60.871 61.300 -0.115 0.000 1.038 158 I CB 2.037 40.005 38.000 -0.054 0.000 1.244 158 I HN 0.654 nan 8.210 nan 0.000 0.420 159 S N 2.856 118.479 115.700 -0.127 0.000 2.536 159 S HA 0.393 4.858 4.470 -0.008 0.000 0.298 159 S C 0.151 174.713 174.600 -0.064 0.000 1.083 159 S CA -0.449 57.683 58.200 -0.113 0.000 0.995 159 S CB 1.669 64.794 63.200 -0.125 0.000 1.058 159 S HN 0.559 nan 8.310 nan 0.000 0.488 160 D N 2.031 122.401 120.400 -0.051 0.000 2.323 160 D HA 0.222 4.857 4.640 -0.008 0.000 0.209 160 D C 0.053 176.340 176.300 -0.022 0.000 0.973 160 D CA 1.067 55.049 54.000 -0.030 0.000 0.874 160 D CB 0.267 41.053 40.800 -0.024 0.000 0.930 160 D HN 0.433 nan 8.370 nan 0.000 0.521 161 K N 0.312 120.696 120.400 -0.028 0.000 2.480 161 K HA 0.226 4.541 4.320 -0.008 0.000 0.258 161 K C -1.145 175.437 176.600 -0.030 0.000 0.990 161 K CA -0.881 55.394 56.287 -0.021 0.000 0.857 161 K CB 1.992 34.480 32.500 -0.019 0.000 1.384 161 K HN -0.225 nan 8.250 nan 0.000 0.446 162 D N 1.415 121.801 120.400 -0.023 0.000 2.455 162 D HA 0.099 4.734 4.640 -0.008 0.000 0.241 162 D C 0.141 176.404 176.300 -0.062 0.000 1.138 162 D CA 0.861 54.845 54.000 -0.026 0.000 0.877 162 D CB 1.315 42.109 40.800 -0.010 0.000 1.187 162 D HN 0.417 nan 8.370 nan 0.000 0.451 163 T N -0.336 114.195 114.554 -0.038 0.000 2.606 163 T HA 0.561 4.906 4.350 -0.008 0.000 0.289 163 T C -1.537 173.181 174.700 0.031 0.000 1.113 163 T CA -0.490 61.588 62.100 -0.036 0.000 1.106 163 T CB 0.685 69.549 68.868 -0.007 0.000 1.611 163 T HN 0.158 nan 8.240 nan 0.000 0.471 164 V N 0.270 120.253 119.914 0.115 0.000 2.823 164 V HA 0.978 5.093 4.120 -0.008 0.000 0.312 164 V C -1.433 174.802 176.094 0.234 0.000 1.072 164 V CA -0.872 61.518 62.300 0.151 0.000 0.937 164 V CB 1.634 33.539 31.823 0.137 0.000 1.013 164 V HN 0.790 nan 8.190 nan 0.000 0.430 165 F N 3.067 122.976 119.950 -0.069 0.000 2.651 165 F HA 0.720 5.242 4.527 -0.009 0.000 0.329 165 F C -0.696 174.947 175.800 -0.263 0.000 1.186 165 F CA -0.426 57.438 58.000 -0.225 0.000 1.046 165 F CB 2.091 40.866 39.000 -0.375 0.000 1.296 165 F HN 0.785 nan 8.300 nan 0.000 0.497 166 N N 6.451 124.708 118.700 -0.738 0.000 2.926 166 N HA 0.280 5.015 4.740 -0.008 0.000 0.201 166 N C -3.296 171.908 175.510 -0.510 0.000 1.419 166 N CA -1.130 51.651 53.050 -0.447 0.000 0.838 166 N CB 1.551 39.942 38.487 -0.160 0.000 1.534 166 N HN 0.149 nan 8.380 nan 0.000 0.569 167 P HA 0.379 nan 4.420 nan 0.000 0.277 167 P C -0.414 176.629 177.300 -0.427 0.000 1.271 167 P CA -0.112 62.649 63.100 -0.564 0.000 0.795 167 P CB 1.624 32.962 31.700 -0.604 0.000 1.101 168 T N -1.756 112.661 114.554 -0.229 0.000 2.792 168 T HA 0.612 4.957 4.350 -0.008 0.000 0.303 168 T C -0.984 173.779 174.700 0.105 0.000 1.310 168 T CA -0.630 61.407 62.100 -0.106 0.000 1.007 168 T CB 0.846 69.671 68.868 -0.072 0.000 1.335 168 T HN 0.463 nan 8.240 nan 0.000 0.504 169 G N 0.889 109.814 108.800 0.209 0.000 2.335 169 G HA2 0.403 4.359 3.960 -0.008 0.000 0.316 169 G HA3 0.403 4.359 3.960 -0.008 0.000 0.316 169 G C -0.016 174.987 174.900 0.172 0.000 1.129 169 G CA -0.138 45.129 45.100 0.278 0.000 0.899 169 G HN 0.777 nan 8.290 nan 0.000 0.448 170 H N 3.067 122.172 119.070 0.058 0.000 2.568 170 H HA 0.171 4.722 4.556 -0.008 0.000 0.302 170 H C 0.883 176.163 175.328 -0.079 0.000 1.065 170 H CA -0.246 55.772 56.048 -0.050 0.000 1.140 170 H CB 0.351 30.051 29.762 -0.102 0.000 1.474 170 H HN 0.288 nan 8.280 nan 0.000 0.545 171 V N 1.350 121.293 119.914 0.049 0.000 2.901 171 V HA -0.076 4.039 4.120 -0.008 0.000 0.307 171 V C -0.653 175.315 176.094 -0.210 0.000 1.084 171 V CA 0.407 62.676 62.300 -0.052 0.000 1.184 171 V CB 0.356 32.103 31.823 -0.126 0.000 0.941 171 V HN 0.271 nan 8.190 nan 0.000 0.493 172 Y N 5.577 125.793 120.300 -0.141 0.000 2.341 172 Y HA 0.531 5.076 4.550 -0.008 0.000 0.338 172 Y C -0.067 175.678 175.900 -0.258 0.000 0.965 172 Y CA -0.345 57.691 58.100 -0.107 0.000 1.108 172 Y CB 1.555 39.995 38.460 -0.033 0.000 1.180 172 Y HN 0.569 nan 8.280 nan 0.000 0.458 173 F N 2.266 122.352 119.950 0.227 0.000 2.378 173 F HA 0.405 4.927 4.527 -0.008 0.000 0.325 173 F C 0.350 176.228 175.800 0.129 0.000 1.097 173 F CA -0.458 57.662 58.000 0.200 0.000 1.079 173 F CB 1.109 40.275 39.000 0.277 0.000 1.240 173 F HN 0.437 nan 8.300 nan 0.000 0.519 174 N N 2.538 121.449 118.700 0.353 0.000 2.932 174 N HA 0.118 4.853 4.740 -0.008 0.000 0.242 174 N C -0.350 175.356 175.510 0.327 0.000 1.351 174 N CA -0.074 53.137 53.050 0.268 0.000 0.785 174 N CB 0.510 39.051 38.487 0.090 0.000 1.501 174 N HN 0.611 nan 8.380 nan 0.000 0.584 175 L N 0.967 122.499 121.223 0.514 0.000 2.633 175 L HA 0.053 4.388 4.340 -0.008 0.000 0.235 175 L C 1.415 178.333 176.870 0.080 0.000 1.163 175 L CA 0.325 55.271 54.840 0.176 0.000 0.859 175 L CB -0.183 41.836 42.059 -0.067 0.000 0.973 175 L HN 0.336 nan 8.230 nan 0.000 0.451 176 N N 0.876 119.685 118.700 0.182 0.000 2.416 176 N HA -0.035 4.700 4.740 -0.008 0.000 0.177 176 N C 1.570 177.131 175.510 0.084 0.000 1.036 176 N CA 1.058 54.177 53.050 0.115 0.000 0.901 176 N CB 0.296 38.876 38.487 0.155 0.000 0.976 176 N HN 0.400 nan 8.380 nan 0.000 0.444 177 G N 1.222 110.087 108.800 0.109 0.000 2.160 177 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.251 177 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.251 177 G C -0.477 174.509 174.900 0.143 0.000 1.008 177 G CA 0.545 45.718 45.100 0.121 0.000 0.724 177 G HN 0.494 nan 8.290 nan 0.000 0.514 178 D N -1.515 118.953 120.400 0.113 0.000 2.861 178 D HA 0.588 5.223 4.640 -0.008 0.000 0.216 178 D C 0.870 177.201 176.300 0.052 0.000 1.323 178 D CA 0.409 54.472 54.000 0.105 0.000 0.917 178 D CB 0.825 41.678 40.800 0.088 0.000 1.582 178 D HN 0.547 nan 8.370 nan 0.000 0.576 179 A N 2.389 125.217 122.820 0.013 0.000 2.121 179 A HA -0.065 4.250 4.320 -0.008 0.000 0.218 179 A C 1.718 179.299 177.584 -0.005 0.000 1.154 179 A CA 1.693 53.689 52.037 -0.069 0.000 0.679 179 A CB -0.331 18.578 19.000 -0.151 0.000 0.795 179 A HN 0.586 nan 8.150 nan 0.000 0.458 180 S N -0.673 115.049 115.700 0.037 0.000 2.603 180 S HA 0.105 4.570 4.470 -0.008 0.000 0.220 180 S C 0.194 174.818 174.600 0.040 0.000 0.967 180 S CA -0.074 58.151 58.200 0.042 0.000 0.920 180 S CB -0.125 63.105 63.200 0.051 0.000 0.773 180 S HN 0.584 nan 8.310 nan 0.000 0.529 181 E N 1.999 122.224 120.200 0.042 0.000 2.155 181 E HA 0.379 4.724 4.350 -0.008 0.000 0.264 181 E C -0.776 175.858 176.600 0.056 0.000 0.886 181 E CA -0.442 55.992 56.400 0.056 0.000 0.752 181 E CB 1.726 31.471 29.700 0.074 0.000 1.133 181 E HN 0.268 nan 8.360 nan 0.000 0.414 182 S N 1.599 117.334 115.700 0.058 0.000 2.563 182 S HA -0.043 4.422 4.470 -0.008 0.000 0.284 182 S C 1.229 175.874 174.600 0.076 0.000 1.331 182 S CA -0.387 57.849 58.200 0.059 0.000 1.047 182 S CB 0.709 63.955 63.200 0.077 0.000 0.859 182 S HN 0.474 nan 8.310 nan 0.000 0.514 183 V N 2.575 122.489 119.914 0.000 0.000 3.573 183 V HA 0.100 4.215 4.120 -0.008 0.000 0.270 183 V C 1.837 177.941 176.094 0.015 0.000 1.221 183 V CA 1.211 63.373 62.300 -0.229 0.000 1.163 183 V CB -1.405 30.125 31.823 -0.489 0.000 0.847 183 V HN 0.992 nan 8.190 nan 0.000 0.468 184 E N 3.105 123.438 120.200 0.222 0.000 2.333 184 E HA -0.299 4.046 4.350 -0.008 0.000 0.200 184 E C 1.569 178.275 176.600 0.177 0.000 1.010 184 E CA 1.816 58.386 56.400 0.283 0.000 0.841 184 E CB -0.584 29.345 29.700 0.383 0.000 0.757 184 E HN 0.791 nan 8.360 nan 0.000 0.508 185 N N 0.338 119.169 118.700 0.218 0.000 2.412 185 N HA -0.056 4.680 4.740 -0.008 0.000 0.184 185 N C -0.184 175.461 175.510 0.226 0.000 1.101 185 N CA 0.292 53.457 53.050 0.192 0.000 0.881 185 N CB -0.329 38.255 38.487 0.162 0.000 0.969 185 N HN 0.185 nan 8.380 nan 0.000 0.459 186 H N 0.070 119.152 119.070 0.019 0.000 2.547 186 H HA 0.610 5.161 4.556 -0.008 0.000 0.362 186 H C 0.745 176.056 175.328 -0.028 0.000 1.181 186 H CA -0.498 55.548 56.048 -0.004 0.000 1.376 186 H CB 0.577 30.337 29.762 -0.004 0.000 1.488 186 H HN 0.218 nan 8.280 nan 0.000 0.583 187 G N 0.584 109.443 108.800 0.099 0.000 2.356 187 G HA2 0.473 4.428 3.960 -0.008 0.000 0.322 187 G HA3 0.473 4.428 3.960 -0.008 0.000 0.322 187 G C -1.211 173.690 174.900 0.001 0.000 1.125 187 G CA -0.445 44.680 45.100 0.041 0.000 0.885 187 G HN 0.484 nan 8.290 nan 0.000 0.467 188 L N 1.533 122.731 121.223 -0.042 0.000 2.386 188 L HA 0.770 5.105 4.340 -0.008 0.000 0.271 188 L C -0.251 176.584 176.870 -0.059 0.000 0.993 188 L CA -0.967 53.777 54.840 -0.160 0.000 0.819 188 L CB 2.060 43.788 42.059 -0.552 0.000 1.294 188 L HN 0.523 nan 8.230 nan 0.000 0.414 189 R N 4.107 124.559 120.500 -0.081 0.000 2.599 189 R HA 0.783 5.118 4.340 -0.008 0.000 0.295 189 R C -2.093 174.165 176.300 -0.071 0.000 0.963 189 R CA -0.838 55.250 56.100 -0.019 0.000 0.883 189 R CB 1.724 31.997 30.300 -0.044 0.000 1.171 189 R HN 0.703 nan 8.270 nan 0.000 0.450 190 L N 2.961 124.179 121.223 -0.009 0.000 2.516 190 L HA 0.466 4.801 4.340 -0.008 0.000 0.267 190 L C -0.994 175.876 176.870 0.001 0.000 0.957 190 L CA -0.010 54.801 54.840 -0.049 0.000 0.860 190 L CB 2.046 44.025 42.059 -0.132 0.000 1.265 190 L HN 0.747 nan 8.230 nan 0.000 0.403 191 A N 4.481 127.289 122.820 -0.020 0.000 3.074 191 A HA 0.761 5.076 4.320 -0.008 0.000 0.251 191 A C 0.225 177.836 177.584 0.044 0.000 1.695 191 A CA 0.444 52.482 52.037 0.002 0.000 1.343 191 A CB -0.969 18.014 19.000 -0.029 0.000 1.078 191 A HN 1.039 nan 8.150 nan 0.000 0.644 192 A N -0.546 122.326 122.820 0.087 0.000 2.398 192 A HA 0.652 4.967 4.320 -0.008 0.000 0.301 192 A C 0.509 178.186 177.584 0.156 0.000 1.041 192 A CA -0.268 51.862 52.037 0.154 0.000 0.711 192 A CB 1.143 20.311 19.000 0.279 0.000 1.240 192 A HN 0.307 nan 8.150 nan 0.000 0.420 193 S N 0.693 116.468 115.700 0.124 0.000 2.539 193 S HA 0.237 4.702 4.470 -0.008 0.000 0.221 193 S C 0.653 175.313 174.600 0.100 0.000 0.987 193 S CA 0.147 58.401 58.200 0.089 0.000 0.929 193 S CB 0.111 63.344 63.200 0.056 0.000 0.832 193 S HN 0.699 nan 8.310 nan 0.000 0.492 194 R N 0.398 120.986 120.500 0.146 0.000 2.837 194 R HA 0.665 5.000 4.340 -0.008 0.000 0.271 194 R C -1.203 175.221 176.300 0.207 0.000 0.993 194 R CA -0.763 55.431 56.100 0.156 0.000 0.931 194 R CB 1.944 32.311 30.300 0.112 0.000 1.206 194 R HN 0.321 nan 8.270 nan 0.000 0.474 195 F N -1.663 118.196 119.950 -0.152 0.000 2.664 195 F HA 0.712 5.235 4.527 -0.007 0.000 0.317 195 F C -1.422 174.256 175.800 -0.204 0.000 1.108 195 F CA -1.365 56.429 58.000 -0.344 0.000 0.957 195 F CB 1.430 39.924 39.000 -0.843 0.000 1.365 195 F HN 0.107 nan 8.300 nan 0.000 0.475 196 V N 3.457 123.020 119.914 -0.585 0.000 2.311 196 V HA 0.362 4.477 4.120 -0.008 0.000 0.275 196 V C -2.174 173.480 176.094 -0.734 0.000 1.022 196 V CA -1.858 60.127 62.300 -0.525 0.000 0.830 196 V CB 0.844 32.525 31.823 -0.237 0.000 1.012 196 V HN 0.524 nan 8.190 nan 0.000 0.452 197 P HA 0.243 nan 4.420 nan 0.000 0.272 197 P C -0.618 176.564 177.300 -0.197 0.000 1.223 197 P CA -0.149 62.643 63.100 -0.513 0.000 0.784 197 P CB 0.931 32.420 31.700 -0.352 0.000 0.923 198 L N 2.380 123.563 121.223 -0.066 0.000 2.325 198 L HA 0.299 4.634 4.340 -0.008 0.000 0.279 198 L C 2.043 178.891 176.870 -0.037 0.000 1.054 198 L CA -0.581 54.217 54.840 -0.071 0.000 0.804 198 L CB 1.051 43.054 42.059 -0.093 0.000 1.200 198 L HN 0.482 nan 8.230 nan 0.000 0.436 199 K N 1.034 121.407 120.400 -0.044 0.000 2.057 199 K HA -0.118 4.197 4.320 -0.008 0.000 0.206 199 K C -0.141 176.455 176.600 -0.007 0.000 1.050 199 K CA 1.788 58.060 56.287 -0.026 0.000 0.935 199 K CB 0.294 32.776 32.500 -0.030 0.000 0.715 199 K HN 0.935 nan 8.250 nan 0.000 0.439 200 D N -2.768 117.627 120.400 -0.008 0.000 3.213 200 D HA -0.122 4.514 4.640 -0.008 0.000 0.357 200 D C 0.426 176.727 176.300 0.002 0.000 1.446 200 D CA -0.449 53.554 54.000 0.006 0.000 0.893 200 D CB -0.188 40.615 40.800 0.004 0.000 1.466 200 D HN -0.080 nan 8.370 nan 0.000 0.541 201 Q N 0.095 119.901 119.800 0.011 0.000 2.376 201 Q HA -0.121 4.214 4.340 -0.008 0.000 0.211 201 Q C 1.362 177.360 176.000 -0.003 0.000 0.986 201 Q CA 2.669 58.479 55.803 0.012 0.000 0.886 201 Q CB -1.937 26.816 28.738 0.026 0.000 0.927 201 Q HN 0.711 nan 8.270 nan 0.000 0.457 202 T N -2.510 112.036 114.554 -0.013 0.000 3.085 202 T HA 0.068 4.413 4.350 -0.008 0.000 0.263 202 T C 0.190 174.862 174.700 -0.046 0.000 1.127 202 T CA 0.572 62.658 62.100 -0.024 0.000 1.103 202 T CB -0.189 68.665 68.868 -0.022 0.000 0.921 202 T HN 0.529 nan 8.240 nan 0.000 0.510 203 E N 0.413 120.582 120.200 -0.051 0.000 3.413 203 E HA -0.176 4.170 4.350 -0.008 0.000 0.300 203 E C 0.200 176.743 176.600 -0.094 0.000 0.891 203 E CA 0.578 56.928 56.400 -0.084 0.000 1.050 203 E CB -2.325 27.311 29.700 -0.107 0.000 1.534 203 E HN 0.906 nan 8.360 nan 0.000 0.436 204 I N -1.909 118.618 120.570 -0.072 0.000 2.945 204 I HA 0.316 4.481 4.170 -0.008 0.000 0.292 204 I C 1.248 177.319 176.117 -0.075 0.000 1.093 204 I CA -1.196 60.062 61.300 -0.070 0.000 1.336 204 I CB 0.473 38.441 38.000 -0.052 0.000 1.435 204 I HN -0.114 nan 8.210 nan 0.000 0.593 205 V N 1.817 121.685 119.914 -0.076 0.000 2.924 205 V HA 0.232 4.347 4.120 -0.008 0.000 0.305 205 V C 1.447 177.498 176.094 -0.071 0.000 1.073 205 V CA -0.306 61.942 62.300 -0.086 0.000 1.098 205 V CB 0.864 32.634 31.823 -0.088 0.000 1.000 205 V HN 0.975 nan 8.190 nan 0.000 0.484 206 R N 2.110 122.561 120.500 -0.081 0.000 2.092 206 R HA 0.183 4.518 4.340 -0.008 0.000 0.231 206 R C 1.621 177.889 176.300 -0.053 0.000 1.119 206 R CA 1.744 57.806 56.100 -0.063 0.000 0.970 206 R CB -0.259 29.999 30.300 -0.070 0.000 0.864 206 R HN 1.380 nan 8.270 nan 0.000 0.440 207 G N -0.186 108.578 108.800 -0.061 0.000 2.421 207 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.188 207 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.188 207 G C -0.636 174.236 174.900 -0.047 0.000 1.001 207 G CA 0.070 45.143 45.100 -0.045 0.000 0.693 207 G HN 0.530 nan 8.290 nan 0.000 0.479 208 D N 0.085 120.448 120.400 -0.062 0.000 2.497 208 D HA 0.684 5.319 4.640 -0.008 0.000 0.243 208 D C -0.348 175.903 176.300 -0.082 0.000 1.039 208 D CA -0.928 53.038 54.000 -0.056 0.000 1.052 208 D CB 1.785 42.560 40.800 -0.041 0.000 1.344 208 D HN 0.232 nan 8.370 nan 0.000 0.553 209 I N 0.311 120.849 120.570 -0.054 0.000 2.406 209 I HA 0.302 4.467 4.170 -0.008 0.000 0.290 209 I C -0.519 175.594 176.117 -0.006 0.000 0.999 209 I CA -1.038 60.233 61.300 -0.049 0.000 1.124 209 I CB 2.110 40.098 38.000 -0.019 0.000 1.289 209 I HN 0.071 nan 8.210 nan 0.000 0.441 210 V N 4.734 124.666 119.914 0.030 0.000 2.581 210 V HA 0.291 4.406 4.120 -0.008 0.000 0.303 210 V C -0.222 175.979 176.094 0.178 0.000 1.041 210 V CA -0.707 61.671 62.300 0.130 0.000 0.907 210 V CB 2.105 34.057 31.823 0.215 0.000 0.994 210 V HN 0.661 nan 8.190 nan 0.000 0.442 211 D N 3.125 123.589 120.400 0.107 0.000 2.308 211 D HA 0.285 4.920 4.640 -0.008 0.000 0.251 211 D C 0.571 176.894 176.300 0.038 0.000 1.127 211 D CA -0.195 53.847 54.000 0.070 0.000 0.876 211 D CB 1.571 42.394 40.800 0.038 0.000 1.176 211 D HN 0.592 nan 8.370 nan 0.000 0.446 212 I N 0.047 120.615 120.570 -0.003 0.000 4.082 212 I HA 0.247 4.413 4.170 -0.008 0.000 0.337 212 I C 0.503 176.572 176.117 -0.079 0.000 1.352 212 I CA -0.671 60.569 61.300 -0.099 0.000 1.097 212 I CB 0.080 37.947 38.000 -0.222 0.000 1.048 212 I HN -0.077 nan 8.210 nan 0.000 0.393 213 K N 3.114 123.491 120.400 -0.037 0.000 2.511 213 K HA 0.025 4.340 4.320 -0.008 0.000 0.280 213 K C 0.227 176.789 176.600 -0.062 0.000 1.008 213 K CA 0.540 56.801 56.287 -0.042 0.000 1.050 213 K CB -0.031 32.456 32.500 -0.021 0.000 0.889 213 K HN 0.322 nan 8.250 nan 0.000 0.484 214 N N 0.573 119.224 118.700 -0.080 0.000 2.735 214 N HA -0.183 4.552 4.740 -0.008 0.000 0.248 214 N C -0.318 175.131 175.510 -0.102 0.000 1.083 214 N CA 1.610 54.607 53.050 -0.087 0.000 0.703 214 N CB -1.542 36.908 38.487 -0.061 0.000 1.005 214 N HN 0.850 nan 8.380 nan 0.000 0.550 215 T N -4.402 110.070 114.554 -0.137 0.000 2.883 215 T HA 0.403 4.748 4.350 -0.008 0.000 0.284 215 T C 0.714 175.292 174.700 -0.203 0.000 1.041 215 T CA -0.608 61.404 62.100 -0.146 0.000 1.007 215 T CB 1.736 70.512 68.868 -0.153 0.000 1.220 215 T HN -0.206 nan 8.240 nan 0.000 0.552 216 D N 0.074 120.360 120.400 -0.190 0.000 2.351 216 D HA 0.030 4.665 4.640 -0.008 0.000 0.216 216 D C 1.370 177.458 176.300 -0.353 0.000 0.968 216 D CA 0.764 54.625 54.000 -0.232 0.000 0.899 216 D CB -0.068 40.650 40.800 -0.136 0.000 0.907 216 D HN 0.435 nan 8.370 nan 0.000 0.514 217 L N 0.284 121.322 121.223 -0.309 0.000 2.700 217 L HA 0.129 4.464 4.340 -0.008 0.000 0.234 217 L C 0.461 177.170 176.870 -0.269 0.000 1.156 217 L CA -0.288 54.411 54.840 -0.236 0.000 0.946 217 L CB 0.353 42.307 42.059 -0.174 0.000 1.216 217 L HN -0.235 nan 8.230 nan 0.000 0.493 218 D N 0.048 120.203 120.400 -0.409 0.000 2.316 218 D HA 0.091 4.726 4.640 -0.008 0.000 0.245 218 D C 0.007 176.041 176.300 -0.443 0.000 1.171 218 D CA -0.014 53.823 54.000 -0.272 0.000 0.856 218 D CB 0.745 41.424 40.800 -0.202 0.000 1.090 218 D HN 0.007 nan 8.370 nan 0.000 0.476 219 F N 2.335 122.228 119.950 -0.094 0.000 2.698 219 F HA 0.297 4.819 4.527 -0.008 0.000 0.304 219 F C 2.025 177.771 175.800 -0.090 0.000 1.108 219 F CA -0.497 57.435 58.000 -0.114 0.000 1.263 219 F CB 0.378 39.278 39.000 -0.166 0.000 1.013 219 F HN 0.246 nan 8.300 nan 0.000 0.532 220 R N 0.316 120.839 120.500 0.039 0.000 2.139 220 R HA -0.137 4.198 4.340 -0.008 0.000 0.243 220 R C 0.250 176.552 176.300 0.004 0.000 1.145 220 R CA 1.229 57.340 56.100 0.018 0.000 0.976 220 R CB -0.119 30.181 30.300 0.000 0.000 0.866 220 R HN 0.369 nan 8.270 nan 0.000 0.449 221 Q N 0.130 119.924 119.800 -0.009 0.000 2.333 221 Q HA 0.155 4.490 4.340 -0.008 0.000 0.267 221 Q C -1.068 174.940 176.000 0.014 0.000 1.012 221 Q CA -0.516 55.280 55.803 -0.012 0.000 0.824 221 Q CB 2.244 30.963 28.738 -0.032 0.000 1.290 221 Q HN 0.078 nan 8.270 nan 0.000 0.449 222 E N 3.234 123.447 120.200 0.021 0.000 2.534 222 E HA -0.082 4.263 4.350 -0.008 0.000 0.264 222 E C -0.858 175.778 176.600 0.060 0.000 0.981 222 E CA 0.539 56.971 56.400 0.053 0.000 0.948 222 E CB 0.525 30.233 29.700 0.014 0.000 0.934 222 E HN 0.488 nan 8.360 nan 0.000 0.459 223 K N 3.158 123.643 120.400 0.142 0.000 2.575 223 K HA 0.198 4.513 4.320 -0.008 0.000 0.279 223 K C -1.188 175.507 176.600 0.158 0.000 0.969 223 K CA -0.952 55.398 56.287 0.106 0.000 0.868 223 K CB 1.150 33.639 32.500 -0.018 0.000 1.457 223 K HN 0.455 nan 8.250 nan 0.000 0.426 224 Q N 1.420 121.269 119.800 0.082 0.000 2.352 224 Q HA 0.172 4.507 4.340 -0.008 0.000 0.260 224 Q C 0.831 176.865 176.000 0.056 0.000 0.976 224 Q CA 0.000 55.842 55.803 0.065 0.000 0.881 224 Q CB 0.996 29.759 28.738 0.042 0.000 1.235 224 Q HN 0.696 nan 8.270 nan 0.000 0.419 225 L N 1.599 122.795 121.223 -0.045 0.000 2.191 225 L HA -0.219 4.116 4.340 -0.008 0.000 0.212 225 L C 2.149 178.799 176.870 -0.367 0.000 1.103 225 L CA 1.294 55.953 54.840 -0.302 0.000 0.769 225 L CB -0.437 41.316 42.059 -0.510 0.000 0.908 225 L HN 0.803 nan 8.230 nan 0.000 0.438 226 S N -0.672 114.989 115.700 -0.065 0.000 2.402 226 S HA -0.240 4.225 4.470 -0.008 0.000 0.233 226 S C 1.514 176.142 174.600 0.046 0.000 1.030 226 S CA 1.611 59.864 58.200 0.089 0.000 1.003 226 S CB -0.807 62.466 63.200 0.121 0.000 0.813 226 S HN 0.544 nan 8.310 nan 0.000 0.477 227 N N 2.325 121.015 118.700 -0.016 0.000 2.013 227 N HA -0.116 4.619 4.740 -0.008 0.000 0.195 227 N C 2.170 177.661 175.510 -0.033 0.000 1.051 227 N CA 1.265 54.297 53.050 -0.030 0.000 0.851 227 N CB -0.514 37.922 38.487 -0.085 0.000 1.044 227 N HN 0.555 nan 8.380 nan 0.000 0.422 228 A N 1.111 123.882 122.820 -0.082 0.000 1.917 228 A HA -0.151 4.164 4.320 -0.008 0.000 0.219 228 A C 1.945 179.563 177.584 0.057 0.000 1.182 228 A CA 1.324 53.328 52.037 -0.054 0.000 0.633 228 A CB -1.116 17.869 19.000 -0.026 0.000 0.819 228 A HN 0.339 nan 8.150 nan 0.000 0.448 229 F N -0.028 119.941 119.950 0.032 0.000 2.216 229 F HA -0.149 4.373 4.527 -0.008 0.000 0.300 229 F C 1.729 177.578 175.800 0.083 0.000 1.085 229 F CA 0.687 58.712 58.000 0.041 0.000 1.326 229 F CB -0.051 38.962 39.000 0.023 0.000 1.027 229 F HN 0.255 nan 8.300 nan 0.000 0.497 230 N N -0.044 118.796 118.700 0.235 0.000 2.270 230 N HA -0.013 4.722 4.740 -0.008 0.000 0.198 230 N C 0.464 176.037 175.510 0.106 0.000 1.117 230 N CA 0.116 53.260 53.050 0.156 0.000 0.845 230 N CB 0.223 38.778 38.487 0.113 0.000 0.980 230 N HN -0.026 nan 8.380 nan 0.000 0.486 231 S N 1.542 117.302 115.700 0.100 0.000 2.573 231 S HA 0.024 4.489 4.470 -0.008 0.000 0.277 231 S C 1.079 175.722 174.600 0.071 0.000 1.346 231 S CA -0.324 57.912 58.200 0.060 0.000 1.034 231 S CB 0.440 63.663 63.200 0.038 0.000 0.879 231 S HN 0.454 nan 8.310 nan 0.000 0.528 232 N N 3.065 121.792 118.700 0.046 0.000 2.230 232 N HA 0.153 4.888 4.740 -0.008 0.000 0.202 232 N C -0.050 175.489 175.510 0.048 0.000 1.119 232 N CA -0.101 52.978 53.050 0.049 0.000 0.851 232 N CB -0.327 38.182 38.487 0.036 0.000 0.990 232 N HN 0.511 nan 8.380 nan 0.000 0.497 233 M N 1.315 120.940 119.600 0.042 0.000 2.261 233 M HA -0.061 4.414 4.480 -0.008 0.000 0.350 233 M C 1.472 177.816 176.300 0.073 0.000 1.343 233 M CA 0.110 55.435 55.300 0.042 0.000 1.003 233 M CB 0.665 33.276 32.600 0.019 0.000 1.848 233 M HN 0.350 nan 8.290 nan 0.000 0.456 234 E N 2.080 122.325 120.200 0.074 0.000 2.118 234 E HA -0.271 4.074 4.350 -0.008 0.000 0.195 234 E C 1.297 177.971 176.600 0.124 0.000 0.992 234 E CA 1.455 57.907 56.400 0.087 0.000 0.804 234 E CB -0.097 29.647 29.700 0.073 0.000 0.741 234 E HN 0.647 nan 8.360 nan 0.000 0.458 235 Q N 0.451 120.341 119.800 0.150 0.000 2.124 235 Q HA -0.093 4.242 4.340 -0.008 0.000 0.202 235 Q C 2.482 178.637 176.000 0.259 0.000 0.977 235 Q CA 1.594 57.532 55.803 0.226 0.000 0.850 235 Q CB -0.243 28.664 28.738 0.281 0.000 0.901 235 Q HN 0.368 nan 8.270 nan 0.000 0.429 236 V N 0.931 120.959 119.914 0.190 0.000 2.379 236 V HA -0.233 3.882 4.120 -0.008 0.000 0.245 236 V C 2.319 178.540 176.094 0.212 0.000 1.044 236 V CA 1.576 64.006 62.300 0.217 0.000 1.036 236 V CB -0.449 31.475 31.823 0.168 0.000 0.664 236 V HN 0.370 nan 8.190 nan 0.000 0.453 237 Q N -0.775 119.122 119.800 0.162 0.000 2.167 237 Q HA -0.193 4.142 4.340 -0.008 0.000 0.202 237 Q C 2.255 178.336 176.000 0.135 0.000 0.970 237 Q CA 1.469 57.354 55.803 0.137 0.000 0.855 237 Q CB -0.230 28.569 28.738 0.101 0.000 0.911 237 Q HN 0.553 nan 8.270 nan 0.000 0.438 238 L N 0.313 121.625 121.223 0.148 0.000 2.042 238 L HA -0.155 4.180 4.340 -0.008 0.000 0.210 238 L C 1.993 178.944 176.870 0.135 0.000 1.076 238 L CA 1.665 56.584 54.840 0.131 0.000 0.749 238 L CB -0.216 41.925 42.059 0.137 0.000 0.893 238 L HN 0.179 nan 8.230 nan 0.000 0.432 239 V N -5.051 114.974 119.914 0.184 0.000 3.660 239 V HA 0.254 4.369 4.120 -0.008 0.000 0.276 239 V C 0.981 177.203 176.094 0.215 0.000 1.317 239 V CA 0.224 62.635 62.300 0.186 0.000 1.097 239 V CB -0.660 31.283 31.823 0.200 0.000 0.863 239 V HN 0.524 nan 8.190 nan 0.000 0.438 240 K N 0.672 121.207 120.400 0.224 0.000 3.200 240 K HA -0.056 4.259 4.320 -0.008 0.000 0.272 240 K C 0.478 177.298 176.600 0.368 0.000 1.150 240 K CA 0.396 56.838 56.287 0.260 0.000 0.801 240 K CB -1.830 30.798 32.500 0.214 0.000 1.269 240 K HN 1.243 nan 8.250 nan 0.000 0.500 241 G N -0.423 108.586 108.800 0.349 0.000 2.439 241 G HA2 0.249 4.204 3.960 -0.008 0.000 0.186 241 G HA3 0.249 4.204 3.960 -0.008 0.000 0.186 241 G C -1.471 173.652 174.900 0.371 0.000 1.260 241 G CA -0.632 44.684 45.100 0.360 0.000 1.020 241 G HN 0.077 nan 8.290 nan 0.000 0.470 242 I N 0.801 121.571 120.570 0.333 0.000 2.569 242 I HA 0.631 4.796 4.170 -0.008 0.000 0.296 242 I C -1.164 175.201 176.117 0.414 0.000 1.028 242 I CA -0.480 61.076 61.300 0.427 0.000 1.082 242 I CB 2.314 40.508 38.000 0.325 0.000 1.264 242 I HN 0.420 nan 8.210 nan 0.000 0.429 243 D N 3.838 124.528 120.400 0.484 0.000 3.449 243 D HA 0.274 4.909 4.640 -0.008 0.000 0.262 243 D C -1.135 175.056 176.300 -0.182 0.000 1.343 243 D CA -0.341 53.795 54.000 0.227 0.000 0.787 243 D CB 0.208 41.111 40.800 0.171 0.000 1.412 243 D HN 0.549 nan 8.370 nan 0.000 0.652 244 H N -0.907 118.307 119.070 0.241 0.000 3.016 244 H HA 0.564 5.115 4.556 -0.008 0.000 0.362 244 H C -2.509 172.903 175.328 0.140 0.000 1.233 244 H CA -1.527 54.594 56.048 0.123 0.000 1.124 244 H CB 2.022 31.850 29.762 0.111 0.000 1.850 244 H HN -0.079 nan 8.280 nan 0.000 0.549 245 P HA 0.196 nan 4.420 nan 0.000 0.286 245 P C -1.049 176.258 177.300 0.013 0.000 1.269 245 P CA -0.174 62.995 63.100 0.115 0.000 0.787 245 P CB 0.475 32.190 31.700 0.026 0.000 0.920 246 F N 2.077 122.132 119.950 0.175 0.000 2.469 246 F HA 0.389 4.911 4.527 -0.008 0.000 0.332 246 F C 0.425 176.300 175.800 0.124 0.000 1.103 246 F CA -0.688 57.423 58.000 0.186 0.000 0.979 246 F CB 1.143 40.236 39.000 0.155 0.000 1.137 246 F HN -0.021 nan 8.300 nan 0.000 0.463 247 L N 4.987 126.349 121.223 0.232 0.000 2.265 247 L HA 0.373 4.708 4.340 -0.008 0.000 0.288 247 L C -0.318 176.643 176.870 0.152 0.000 1.058 247 L CA -0.605 54.327 54.840 0.153 0.000 0.809 247 L CB 0.619 42.737 42.059 0.098 0.000 1.179 247 L HN 0.438 nan 8.230 nan 0.000 0.429 248 L N 3.097 124.391 121.223 0.118 0.000 2.456 248 L HA 0.043 4.378 4.340 -0.008 0.000 0.272 248 L C 0.995 177.903 176.870 0.064 0.000 1.189 248 L CA -0.290 54.602 54.840 0.085 0.000 0.846 248 L CB 0.607 42.699 42.059 0.054 0.000 1.111 248 L HN 0.621 nan 8.230 nan 0.000 0.475 249 D N 0.990 121.422 120.400 0.053 0.000 2.149 249 D HA -0.054 4.581 4.640 -0.008 0.000 0.201 249 D C 0.359 176.675 176.300 0.028 0.000 0.972 249 D CA 1.413 55.437 54.000 0.040 0.000 0.835 249 D CB 0.263 41.084 40.800 0.034 0.000 0.966 249 D HN 0.546 nan 8.370 nan 0.000 0.476 250 Q N 0.089 119.902 119.800 0.021 0.000 2.321 250 Q HA 0.459 4.794 4.340 -0.008 0.000 0.270 250 Q C -0.720 175.290 176.000 0.017 0.000 1.032 250 Q CA -0.369 55.444 55.803 0.017 0.000 0.784 250 Q CB 2.953 31.698 28.738 0.013 0.000 1.264 250 Q HN -0.005 nan 8.270 nan 0.000 0.448 251 L N 1.529 122.763 121.223 0.019 0.000 2.357 251 L HA 0.886 5.221 4.340 -0.008 0.000 0.273 251 L C 0.429 177.312 176.870 0.021 0.000 1.080 251 L CA -0.449 54.402 54.840 0.019 0.000 0.803 251 L CB 1.227 43.297 42.059 0.018 0.000 1.174 251 L HN 0.872 nan 8.230 nan 0.000 0.443 252 G N 1.494 110.310 108.800 0.026 0.000 2.397 252 G HA2 0.011 3.966 3.960 -0.008 0.000 0.453 252 G HA3 0.011 3.966 3.960 -0.008 0.000 0.453 252 G C -0.446 174.489 174.900 0.058 0.000 1.579 252 G CA -0.842 44.278 45.100 0.033 0.000 0.906 252 G HN 0.421 nan 8.290 nan 0.000 0.675 253 L N 1.052 122.309 121.223 0.057 0.000 2.353 253 L HA 0.100 4.435 4.340 -0.008 0.000 0.220 253 L C 2.344 179.299 176.870 0.141 0.000 1.133 253 L CA 2.653 57.545 54.840 0.086 0.000 0.798 253 L CB -0.191 41.886 42.059 0.031 0.000 0.922 253 L HN 0.750 nan 8.230 nan 0.000 0.445 254 D N -1.861 118.605 120.400 0.109 0.000 2.340 254 D HA -0.053 4.582 4.640 -0.008 0.000 0.220 254 D C 0.800 177.247 176.300 0.245 0.000 1.039 254 D CA 0.222 54.292 54.000 0.116 0.000 0.866 254 D CB -0.178 40.651 40.800 0.048 0.000 0.913 254 D HN 0.146 nan 8.370 nan 0.000 0.523 255 K N 0.897 121.450 120.400 0.256 0.000 2.182 255 K HA 0.137 4.452 4.320 -0.008 0.000 0.262 255 K C -0.548 176.040 176.600 -0.021 0.000 0.957 255 K CA -0.622 55.757 56.287 0.152 0.000 0.842 255 K CB 1.558 34.085 32.500 0.045 0.000 1.099 255 K HN 0.004 nan 8.250 nan 0.000 0.438 256 E N 3.635 123.702 120.200 -0.220 0.000 2.217 256 E HA -0.034 4.312 4.350 -0.008 0.000 0.279 256 E C 0.267 176.589 176.600 -0.464 0.000 1.068 256 E CA -0.035 55.876 56.400 -0.814 0.000 0.882 256 E CB 0.799 30.179 29.700 -0.533 0.000 1.039 256 E HN 0.486 nan 8.360 nan 0.000 0.418 257 Q N 2.408 121.910 119.800 -0.496 0.000 2.302 257 Q HA 0.172 4.507 4.340 -0.008 0.000 0.202 257 Q C 0.060 175.919 176.000 -0.235 0.000 0.936 257 Q CA 0.649 56.294 55.803 -0.264 0.000 0.886 257 Q CB 0.904 29.534 28.738 -0.180 0.000 0.986 257 Q HN 0.528 nan 8.270 nan 0.000 0.487 258 A N 0.555 123.172 122.820 -0.339 0.000 2.606 258 A HA 0.740 5.055 4.320 -0.008 0.000 0.293 258 A C -1.276 176.078 177.584 -0.383 0.000 1.082 258 A CA -0.671 51.180 52.037 -0.310 0.000 0.685 258 A CB 2.004 20.823 19.000 -0.303 0.000 1.284 258 A HN 0.070 nan 8.150 nan 0.000 0.408 259 R N 0.945 121.256 120.500 -0.314 0.000 2.508 259 R HA 0.511 4.846 4.340 -0.008 0.000 0.283 259 R C -2.485 173.687 176.300 -0.214 0.000 1.120 259 R CA -0.592 55.343 56.100 -0.275 0.000 0.958 259 R CB 1.398 31.585 30.300 -0.189 0.000 1.215 259 R HN 0.757 nan 8.270 nan 0.000 0.427 260 L N 3.168 124.254 121.223 -0.228 0.000 2.296 260 L HA 0.602 4.937 4.340 -0.008 0.000 0.286 260 L C -1.196 175.633 176.870 -0.068 0.000 1.023 260 L CA 0.246 55.032 54.840 -0.090 0.000 0.812 260 L CB 2.141 44.160 42.059 -0.067 0.000 1.223 260 L HN 0.645 nan 8.230 nan 0.000 0.421 261 T N 5.585 120.120 114.554 -0.031 0.000 2.912 261 T HA 0.649 4.995 4.350 -0.008 0.000 0.299 261 T C -1.628 172.997 174.700 -0.125 0.000 1.052 261 T CA -0.363 61.694 62.100 -0.072 0.000 0.996 261 T CB 1.638 70.471 68.868 -0.058 0.000 1.070 261 T HN 0.461 nan 8.240 nan 0.000 0.465 262 L N 3.774 124.882 121.223 -0.192 0.000 2.504 262 L HA 0.478 4.813 4.340 -0.008 0.000 0.265 262 L C -0.263 176.516 176.870 -0.153 0.000 0.975 262 L CA 0.247 54.929 54.840 -0.263 0.000 0.864 262 L CB 0.350 42.101 42.059 -0.513 0.000 1.212 262 L HN 0.715 nan 8.230 nan 0.000 0.416 263 D N 1.834 122.173 120.400 -0.101 0.000 3.685 263 D HA -0.283 4.352 4.640 -0.008 0.000 0.152 263 D C 0.208 176.474 176.300 -0.057 0.000 0.966 263 D CA 1.712 55.671 54.000 -0.068 0.000 1.085 263 D CB -0.161 40.601 40.800 -0.063 0.000 0.521 263 D HN 0.671 nan 8.370 nan 0.000 0.543 264 D N 0.621 120.992 120.400 -0.049 0.000 2.355 264 D HA 0.038 4.673 4.640 -0.008 0.000 0.218 264 D C 0.203 176.484 176.300 -0.032 0.000 1.004 264 D CA 0.803 54.782 54.000 -0.035 0.000 0.880 264 D CB 0.089 40.872 40.800 -0.028 0.000 0.911 264 D HN 0.126 nan 8.370 nan 0.000 0.528 265 T N 0.338 114.859 114.554 -0.054 0.000 2.771 265 T HA 0.392 4.737 4.350 -0.008 0.000 0.281 265 T C 0.060 174.724 174.700 -0.061 0.000 0.982 265 T CA -0.586 61.480 62.100 -0.057 0.000 0.978 265 T CB 1.925 70.742 68.868 -0.085 0.000 0.930 265 T HN -0.051 nan 8.240 nan 0.000 0.447 266 S N 3.345 119.033 115.700 -0.020 0.000 2.569 266 S HA 0.779 5.244 4.470 -0.008 0.000 0.280 266 S C -1.253 173.356 174.600 0.013 0.000 1.111 266 S CA -0.942 57.247 58.200 -0.017 0.000 0.887 266 S CB 1.160 64.356 63.200 -0.008 0.000 1.095 266 S HN 0.466 nan 8.310 nan 0.000 0.476 267 I N 2.725 123.253 120.570 -0.069 0.000 2.436 267 I HA 0.437 4.602 4.170 -0.008 0.000 0.289 267 I C -0.214 175.839 176.117 -0.107 0.000 1.010 267 I CA -0.460 60.786 61.300 -0.090 0.000 1.098 267 I CB 1.518 39.295 38.000 -0.372 0.000 1.266 267 I HN 0.688 nan 8.210 nan 0.000 0.434 268 S N 4.884 120.616 115.700 0.053 0.000 2.509 268 S HA 0.700 5.165 4.470 -0.008 0.000 0.297 268 S C -0.164 174.351 174.600 -0.141 0.000 1.118 268 S CA -0.622 57.536 58.200 -0.070 0.000 1.074 268 S CB 2.502 65.771 63.200 0.116 0.000 1.038 268 S HN 0.327 nan 8.310 nan 0.000 0.498 269 V N 3.537 123.182 119.914 -0.449 0.000 2.459 269 V HA 0.589 4.704 4.120 -0.008 0.000 0.295 269 V C -1.163 174.550 176.094 -0.635 0.000 1.029 269 V CA -0.553 61.474 62.300 -0.455 0.000 0.874 269 V CB 0.814 32.346 31.823 -0.484 0.000 0.985 269 V HN 0.771 nan 8.190 nan 0.000 0.438 270 F N 2.023 121.822 119.950 -0.251 0.000 2.551 270 F HA 0.816 5.338 4.527 -0.008 0.000 0.316 270 F C 0.289 175.978 175.800 -0.185 0.000 1.089 270 F CA -0.455 57.446 58.000 -0.166 0.000 0.915 270 F CB 2.448 41.380 39.000 -0.113 0.000 1.186 270 F HN 0.500 nan 8.300 nan 0.000 0.456 271 T N -0.214 114.371 114.554 0.051 0.000 2.786 271 T HA 0.271 4.616 4.350 -0.008 0.000 0.316 271 T C -0.876 173.839 174.700 0.025 0.000 1.503 271 T CA -0.664 61.440 62.100 0.006 0.000 1.019 271 T CB 1.272 70.117 68.868 -0.038 0.000 1.415 271 T HN 0.669 nan 8.240 nan 0.000 0.496 272 D N 0.952 121.362 120.400 0.017 0.000 2.363 272 D HA 0.158 4.793 4.640 -0.008 0.000 0.214 272 D C 0.429 176.729 176.300 -0.000 0.000 1.093 272 D CA -0.030 53.977 54.000 0.011 0.000 0.837 272 D CB 0.281 41.085 40.800 0.006 0.000 0.948 272 D HN 0.318 nan 8.370 nan 0.000 0.507 273 Q N 0.762 120.562 119.800 -0.000 0.000 2.256 273 Q HA 0.249 4.584 4.340 -0.008 0.000 0.232 273 Q C -1.675 174.334 176.000 0.016 0.000 0.965 273 Q CA -1.591 54.213 55.803 0.001 0.000 0.908 273 Q CB 1.133 29.870 28.738 -0.003 0.000 1.209 273 Q HN 0.052 nan 8.270 nan 0.000 0.489 274 P HA -0.001 nan 4.420 nan 0.000 0.245 274 P C 0.060 177.392 177.300 0.054 0.000 1.203 274 P CA 0.593 63.714 63.100 0.034 0.000 0.792 274 P CB 0.643 32.362 31.700 0.032 0.000 0.997 275 S N -0.693 115.042 115.700 0.058 0.000 2.588 275 S HA 0.655 5.120 4.470 -0.008 0.000 0.275 275 S C -1.244 173.420 174.600 0.106 0.000 1.130 275 S CA -0.836 57.420 58.200 0.093 0.000 0.855 275 S CB 1.363 64.615 63.200 0.087 0.000 1.116 275 S HN -0.132 nan 8.310 nan 0.000 0.472 276 I N 2.282 122.952 120.570 0.165 0.000 2.447 276 I HA 0.388 4.553 4.170 -0.008 0.000 0.287 276 I C -0.987 175.271 176.117 0.234 0.000 1.023 276 I CA -1.050 60.359 61.300 0.181 0.000 1.083 276 I CB 2.154 40.273 38.000 0.197 0.000 1.245 276 I HN 0.455 nan 8.210 nan 0.000 0.434 277 V N 7.491 127.503 119.914 0.162 0.000 2.385 277 V HA 0.349 4.464 4.120 -0.008 0.000 0.269 277 V C 0.226 176.391 176.094 0.119 0.000 1.043 277 V CA -0.158 62.239 62.300 0.161 0.000 0.906 277 V CB 1.116 32.985 31.823 0.076 0.000 0.995 277 V HN 0.461 nan 8.190 nan 0.000 0.467 278 I N 6.110 126.805 120.570 0.208 0.000 2.339 278 I HA 0.418 4.583 4.170 -0.008 0.000 0.290 278 I C -0.811 175.405 176.117 0.164 0.000 0.994 278 I CA -0.346 60.977 61.300 0.039 0.000 1.191 278 I CB 1.331 39.282 38.000 -0.082 0.000 1.343 278 I HN 0.533 nan 8.210 nan 0.000 0.458 279 F N 5.752 125.640 119.950 -0.103 0.000 2.507 279 F HA 0.334 4.857 4.527 -0.007 0.000 0.328 279 F C 0.727 176.522 175.800 -0.009 0.000 1.136 279 F CA -0.942 57.042 58.000 -0.027 0.000 0.930 279 F CB 1.624 40.612 39.000 -0.020 0.000 1.166 279 F HN 0.433 nan 8.300 nan 0.000 0.436 280 T N 3.292 117.546 114.554 -0.501 0.000 3.332 280 T HA 0.470 4.815 4.350 -0.008 0.000 0.246 280 T C 0.757 175.030 174.700 -0.711 0.000 0.943 280 T CA 0.035 61.862 62.100 -0.456 0.000 0.922 280 T CB -0.704 68.081 68.868 -0.137 0.000 1.086 280 T HN 1.647 nan 8.240 nan 0.000 0.590 281 A N 1.657 123.647 122.820 -1.383 0.000 2.466 281 A HA -0.173 4.142 4.320 -0.008 0.000 0.295 281 A C 0.681 177.686 177.584 -0.964 0.000 1.465 281 A CA 0.256 51.604 52.037 -1.148 0.000 0.744 281 A CB -2.324 16.468 19.000 -0.346 0.000 1.098 281 A HN 0.674 nan 8.150 nan 0.000 0.402 282 N N 0.294 118.404 118.700 -0.983 0.000 3.115 282 N HA 0.250 4.985 4.740 -0.008 0.000 0.305 282 N C 0.213 175.649 175.510 -0.123 0.000 1.305 282 N CA 0.241 53.026 53.050 -0.442 0.000 1.154 282 N CB -0.586 37.881 38.487 -0.033 0.000 1.454 282 N HN 0.674 nan 8.380 nan 0.000 0.551 283 F N -0.201 119.874 119.950 0.208 0.000 2.773 283 F HA 0.172 4.694 4.527 -0.009 0.000 0.304 283 F C 2.047 177.945 175.800 0.163 0.000 1.129 283 F CA -0.201 57.924 58.000 0.208 0.000 1.378 283 F CB -0.240 38.849 39.000 0.149 0.000 1.095 283 F HN 0.224 nan 8.300 nan 0.000 0.565 284 G N 1.050 110.050 108.800 0.333 0.000 2.651 284 G HA2 -0.394 3.562 3.960 -0.008 0.000 0.315 284 G HA3 -0.394 3.562 3.960 -0.008 0.000 0.315 284 G C 0.722 175.646 174.900 0.040 0.000 1.258 284 G CA 0.809 45.873 45.100 -0.059 0.000 1.002 284 G HN 0.292 nan 8.290 nan 0.000 0.551 285 D N 0.827 121.240 120.400 0.022 0.000 2.339 285 D HA 0.192 4.827 4.640 -0.008 0.000 0.217 285 D C 2.431 178.762 176.300 0.051 0.000 1.050 285 D CA 0.214 54.230 54.000 0.026 0.000 0.856 285 D CB 0.087 40.888 40.800 0.001 0.000 0.922 285 D HN 0.345 nan 8.370 nan 0.000 0.518 286 L N 0.921 122.199 121.223 0.092 0.000 2.011 286 L HA -0.272 4.063 4.340 -0.008 0.000 0.225 286 L C 1.301 178.190 176.870 0.031 0.000 1.084 286 L CA 2.117 56.995 54.840 0.064 0.000 0.791 286 L CB -0.591 41.517 42.059 0.081 0.000 0.898 286 L HN 0.335 nan 8.230 nan 0.000 0.440 287 G N -0.139 108.692 108.800 0.053 0.000 2.246 287 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.273 287 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.273 287 G C 0.237 175.149 174.900 0.020 0.000 1.055 287 G CA 0.474 45.598 45.100 0.039 0.000 0.851 287 G HN 0.420 nan 8.290 nan 0.000 0.500 288 T N 0.446 115.006 114.554 0.010 0.000 2.946 288 T HA 0.303 4.648 4.350 -0.008 0.000 0.311 288 T C 1.048 175.767 174.700 0.032 0.000 1.063 288 T CA 0.196 62.282 62.100 -0.024 0.000 1.139 288 T CB 0.867 69.713 68.868 -0.038 0.000 0.994 288 T HN 0.325 nan 8.240 nan 0.000 0.547 289 L N 3.827 124.999 121.223 -0.085 0.000 2.260 289 L HA 0.345 4.680 4.340 -0.008 0.000 0.289 289 L C -0.890 175.882 176.870 -0.164 0.000 1.057 289 L CA -0.510 54.294 54.840 -0.059 0.000 0.811 289 L CB 0.317 42.316 42.059 -0.099 0.000 1.184 289 L HN 0.686 nan 8.230 nan 0.000 0.429 290 Y N 2.860 123.141 120.300 -0.032 0.000 2.338 290 Y HA 0.311 4.856 4.550 -0.008 0.000 0.328 290 Y C 0.150 175.940 175.900 -0.183 0.000 0.965 290 Y CA -0.810 57.171 58.100 -0.198 0.000 1.208 290 Y CB 0.613 38.872 38.460 -0.334 0.000 1.132 290 Y HN 0.502 nan 8.280 nan 0.000 0.469 291 H N 2.879 122.041 119.070 0.154 0.000 2.770 291 H HA -0.179 4.372 4.556 -0.008 0.000 0.309 291 H C 0.324 175.704 175.328 0.086 0.000 1.206 291 H CA 0.895 57.009 56.048 0.110 0.000 1.147 291 H CB -1.204 28.636 29.762 0.131 0.000 1.422 291 H HN 0.859 nan 8.280 nan 0.000 0.420 292 E N -2.550 117.721 120.200 0.118 0.000 3.916 292 E HA -0.188 4.157 4.350 -0.008 0.000 0.331 292 E C 0.181 176.830 176.600 0.081 0.000 0.729 292 E CA 1.161 57.605 56.400 0.075 0.000 1.222 292 E CB -0.675 29.066 29.700 0.068 0.000 1.633 292 E HN 0.571 nan 8.360 nan 0.000 0.437 293 K N 1.404 121.876 120.400 0.120 0.000 2.211 293 K HA 0.312 4.627 4.320 -0.008 0.000 0.275 293 K C 0.415 177.081 176.600 0.111 0.000 1.024 293 K CA -0.502 55.852 56.287 0.112 0.000 0.887 293 K CB 1.451 34.031 32.500 0.134 0.000 1.084 293 K HN -0.030 nan 8.250 nan 0.000 0.463 294 K N 2.801 123.247 120.400 0.077 0.000 2.412 294 K HA -0.059 4.256 4.320 -0.008 0.000 0.284 294 K C 0.108 176.759 176.600 0.085 0.000 1.046 294 K CA 0.135 56.463 56.287 0.069 0.000 0.999 294 K CB 0.491 33.017 32.500 0.043 0.000 0.941 294 K HN 0.420 nan 8.250 nan 0.000 0.474 295 Q N 3.307 123.176 119.800 0.115 0.000 2.314 295 Q HA 0.159 4.494 4.340 -0.008 0.000 0.258 295 Q C -0.530 175.515 176.000 0.075 0.000 0.954 295 Q CA -0.676 55.183 55.803 0.093 0.000 0.890 295 Q CB 1.043 29.857 28.738 0.127 0.000 1.210 295 Q HN 0.522 nan 8.270 nan 0.000 0.410 296 V N 1.739 121.683 119.914 0.050 0.000 2.716 296 V HA 0.309 4.424 4.120 -0.008 0.000 0.304 296 V C -0.281 175.842 176.094 0.049 0.000 1.053 296 V CA -0.842 61.488 62.300 0.050 0.000 0.984 296 V CB 1.301 33.142 31.823 0.029 0.000 1.021 296 V HN 0.933 nan 8.190 nan 0.000 0.467 297 H N 3.305 122.319 119.070 -0.092 0.000 3.125 297 H HA 0.132 4.683 4.556 -0.008 0.000 0.310 297 H C 0.749 175.897 175.328 -0.300 0.000 0.980 297 H CA 1.919 57.821 56.048 -0.244 0.000 1.422 297 H CB -0.644 28.890 29.762 -0.379 0.000 1.432 297 H HN 1.054 nan 8.280 nan 0.000 0.577 298 H N 0.511 119.196 119.070 -0.641 0.000 3.132 298 H HA -0.151 4.400 4.556 -0.008 0.000 0.237 298 H C 1.323 176.484 175.328 -0.279 0.000 1.189 298 H CA 0.194 55.898 56.048 -0.573 0.000 1.129 298 H CB -1.309 27.972 29.762 -0.802 0.000 1.225 298 H HN 0.806 nan 8.280 nan 0.000 0.323 299 G N 0.676 109.422 108.800 -0.089 0.000 3.279 299 G HA2 0.451 4.406 3.960 -0.008 0.000 0.230 299 G HA3 0.451 4.406 3.960 -0.008 0.000 0.230 299 G C 0.663 175.482 174.900 -0.135 0.000 1.230 299 G CA 0.603 45.653 45.100 -0.083 0.000 0.891 299 G HN 0.643 nan 8.290 nan 0.000 0.518 300 G N -0.850 107.879 108.800 -0.118 0.000 2.368 300 G HA2 0.469 4.424 3.960 -0.008 0.000 0.293 300 G HA3 0.469 4.424 3.960 -0.008 0.000 0.293 300 G C -1.942 172.976 174.900 0.030 0.000 1.467 300 G CA -0.678 44.396 45.100 -0.044 0.000 0.804 300 G HN 0.551 nan 8.290 nan 0.000 0.535 301 I N 0.566 121.225 120.570 0.148 0.000 2.722 301 I HA 0.667 4.832 4.170 -0.008 0.000 0.292 301 I C 0.004 176.077 176.117 -0.074 0.000 1.267 301 I CA -0.551 60.727 61.300 -0.037 0.000 1.036 301 I CB 2.367 40.241 38.000 -0.210 0.000 1.281 301 I HN 0.916 nan 8.210 nan 0.000 0.423 302 T N 2.607 116.992 114.554 -0.281 0.000 2.944 302 T HA 0.622 4.967 4.350 -0.008 0.000 0.284 302 T C -0.694 173.683 174.700 -0.538 0.000 1.010 302 T CA -0.379 61.525 62.100 -0.327 0.000 1.025 302 T CB 1.390 69.992 68.868 -0.442 0.000 1.079 302 T HN 0.343 nan 8.240 nan 0.000 0.516 303 F N 0.674 120.702 119.950 0.130 0.000 2.769 303 F HA 0.567 5.089 4.527 -0.008 0.000 0.358 303 F C 0.426 176.315 175.800 0.149 0.000 1.285 303 F CA -1.004 57.095 58.000 0.165 0.000 1.199 303 F CB 0.800 39.988 39.000 0.313 0.000 1.558 303 F HN 0.901 nan 8.300 nan 0.000 0.583 304 A N 1.523 124.417 122.820 0.124 0.000 2.343 304 A HA 0.500 4.815 4.320 -0.008 0.000 0.305 304 A C -0.160 177.481 177.584 0.095 0.000 1.308 304 A CA -0.359 51.721 52.037 0.072 0.000 0.949 304 A CB -0.411 18.541 19.000 -0.081 0.000 1.148 304 A HN 0.694 nan 8.150 nan 0.000 0.545 305 C N 3.207 122.570 119.300 0.105 0.000 2.499 305 C HA 0.660 5.115 4.460 -0.008 0.000 0.386 305 C C 0.517 175.507 174.990 -0.001 0.000 1.293 305 C CA -0.182 58.869 59.018 0.055 0.000 1.884 305 C CB -0.930 26.826 27.740 0.026 0.000 2.509 305 C HN 1.017 nan 8.230 nan 0.000 0.566 306 Q N 1.172 120.973 119.800 0.002 0.000 2.975 306 Q HA 0.459 4.795 4.340 -0.008 0.000 0.324 306 Q C -1.880 174.123 176.000 0.004 0.000 0.830 306 Q CA -0.893 54.894 55.803 -0.027 0.000 0.818 306 Q CB 0.588 29.296 28.738 -0.050 0.000 1.440 306 Q HN 0.264 nan 8.270 nan 0.000 0.475 307 V N 1.842 121.758 119.914 0.003 0.000 2.583 307 V HA 0.238 4.353 4.120 -0.008 0.000 0.287 307 V C 0.361 176.463 176.094 0.012 0.000 1.051 307 V CA 0.173 62.483 62.300 0.017 0.000 1.010 307 V CB 1.373 33.212 31.823 0.027 0.000 0.988 307 V HN 0.717 nan 8.190 nan 0.000 0.478 308 S N 7.131 122.842 115.700 0.019 0.000 2.558 308 S HA 0.116 4.581 4.470 -0.008 0.000 0.293 308 S C -2.081 172.517 174.600 -0.004 0.000 1.292 308 S CA -0.754 57.453 58.200 0.011 0.000 1.063 308 S CB 0.452 63.656 63.200 0.008 0.000 0.831 308 S HN 0.614 nan 8.310 nan 0.000 0.499 309 P HA 0.323 nan 4.420 nan 0.000 0.272 309 P C 0.762 178.041 177.300 -0.034 0.000 1.230 309 P CA 0.474 63.559 63.100 -0.026 0.000 0.788 309 P CB 0.355 32.029 31.700 -0.043 0.000 0.949 310 G N 0.671 109.452 108.800 -0.032 0.000 2.179 310 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.220 310 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.220 310 G C 1.052 175.938 174.900 -0.023 0.000 0.990 310 G CA 0.425 45.504 45.100 -0.036 0.000 0.646 310 G HN 0.606 nan 8.290 nan 0.000 0.517 311 S N 0.013 115.706 115.700 -0.012 0.000 2.474 311 S HA 0.008 4.473 4.470 -0.008 0.000 0.235 311 S C 1.695 176.295 174.600 -0.000 0.000 0.997 311 S CA 1.747 59.945 58.200 -0.003 0.000 0.949 311 S CB -0.059 63.146 63.200 0.008 0.000 0.766 311 S HN 0.465 nan 8.310 nan 0.000 0.517 312 E N 1.174 121.372 120.200 -0.003 0.000 2.204 312 E HA -0.044 4.301 4.350 -0.008 0.000 0.194 312 E C 1.981 178.578 176.600 -0.004 0.000 0.989 312 E CA 1.151 57.551 56.400 0.000 0.000 0.824 312 E CB -0.187 29.513 29.700 -0.001 0.000 0.756 312 E HN 0.568 nan 8.360 nan 0.000 0.477 313 Q N -0.864 118.929 119.800 -0.012 0.000 2.378 313 Q HA 0.320 4.655 4.340 -0.008 0.000 0.229 313 Q C -0.014 175.977 176.000 -0.014 0.000 0.882 313 Q CA 0.398 56.192 55.803 -0.014 0.000 0.936 313 Q CB 1.100 29.825 28.738 -0.022 0.000 1.092 313 Q HN 0.174 nan 8.270 nan 0.000 0.535 314 I N 1.445 122.005 120.570 -0.015 0.000 2.698 314 I HA 0.231 4.396 4.170 -0.008 0.000 0.276 314 I C -2.003 174.110 176.117 -0.007 0.000 1.166 314 I CA -1.795 59.497 61.300 -0.014 0.000 1.101 314 I CB 1.718 39.703 38.000 -0.025 0.000 1.305 314 I HN -0.116 nan 8.210 nan 0.000 0.526 315 P HA -0.167 nan 4.420 nan 0.000 0.218 315 P C 1.021 178.325 177.300 0.007 0.000 1.146 315 P CA 1.377 64.480 63.100 0.005 0.000 0.813 315 P CB 0.300 32.005 31.700 0.007 0.000 0.778 316 E N -0.138 120.065 120.200 0.004 0.000 2.209 316 E HA -0.129 4.216 4.350 -0.008 0.000 0.196 316 E C 1.955 178.560 176.600 0.009 0.000 0.993 316 E CA 0.735 57.139 56.400 0.007 0.000 0.819 316 E CB -1.267 28.436 29.700 0.005 0.000 0.745 316 E HN 0.284 nan 8.360 nan 0.000 0.477 317 L N -0.465 120.760 121.223 0.005 0.000 2.261 317 L HA -0.023 4.312 4.340 -0.008 0.000 0.216 317 L C 1.198 178.077 176.870 0.015 0.000 1.114 317 L CA 0.809 55.653 54.840 0.007 0.000 0.777 317 L CB -0.666 41.393 42.059 -0.001 0.000 0.910 317 L HN 0.316 nan 8.230 nan 0.000 0.440 318 G N -0.615 108.195 108.800 0.017 0.000 2.315 318 G HA2 -0.019 3.936 3.960 -0.008 0.000 0.296 318 G HA3 -0.019 3.936 3.960 -0.008 0.000 0.296 318 G C -2.031 172.886 174.900 0.028 0.000 1.289 318 G CA -0.462 44.652 45.100 0.024 0.000 0.996 318 G HN 0.047 nan 8.290 nan 0.000 0.487 319 D N -0.757 119.666 120.400 0.038 0.000 2.788 319 D HA 0.538 5.173 4.640 -0.008 0.000 0.247 319 D C 1.195 177.532 176.300 0.062 0.000 1.236 319 D CA -0.280 53.747 54.000 0.044 0.000 0.898 319 D CB 1.115 41.940 40.800 0.042 0.000 1.401 319 D HN 0.949 nan 8.370 nan 0.000 0.549 320 I N 1.297 121.904 120.570 0.062 0.000 3.810 320 I HA 0.247 4.412 4.170 -0.008 0.000 0.322 320 I C 0.486 176.664 176.117 0.101 0.000 1.288 320 I CA -0.509 60.840 61.300 0.083 0.000 1.143 320 I CB -0.188 37.846 38.000 0.057 0.000 1.012 320 I HN 0.222 nan 8.210 nan 0.000 0.423 321 S N 1.908 117.659 115.700 0.084 0.000 2.579 321 S HA 0.389 4.854 4.470 -0.008 0.000 0.275 321 S C -0.533 174.130 174.600 0.105 0.000 1.345 321 S CA -0.538 57.710 58.200 0.080 0.000 1.031 321 S CB 1.655 64.887 63.200 0.054 0.000 0.892 321 S HN 0.419 nan 8.310 nan 0.000 0.529 322 L N 1.930 123.205 121.223 0.085 0.000 2.446 322 L HA 0.612 4.947 4.340 -0.008 0.000 0.268 322 L C -1.104 175.787 176.870 0.036 0.000 0.975 322 L CA -0.511 54.378 54.840 0.081 0.000 0.848 322 L CB 1.465 43.571 42.059 0.078 0.000 1.225 322 L HN 0.593 nan 8.230 nan 0.000 0.410 323 K N 3.348 123.770 120.400 0.037 0.000 2.237 323 K HA 0.637 4.952 4.320 -0.008 0.000 0.270 323 K C 0.031 176.634 176.600 0.006 0.000 1.015 323 K CA -0.037 56.262 56.287 0.020 0.000 0.949 323 K CB 1.072 33.586 32.500 0.024 0.000 0.976 323 K HN 0.711 nan 8.250 nan 0.000 0.472 324 A N 1.044 123.863 122.820 -0.002 0.000 2.567 324 A HA 0.371 4.686 4.320 -0.008 0.000 0.240 324 A C 1.379 178.960 177.584 -0.004 0.000 1.053 324 A CA 1.083 53.114 52.037 -0.009 0.000 0.755 324 A CB -0.910 18.087 19.000 -0.006 0.000 0.978 324 A HN 0.948 nan 8.150 nan 0.000 0.507 325 G N 1.237 110.031 108.800 -0.010 0.000 2.234 325 G HA2 -0.210 3.746 3.960 -0.008 0.000 0.260 325 G HA3 -0.210 3.746 3.960 -0.008 0.000 0.260 325 G C 0.139 175.041 174.900 0.003 0.000 0.987 325 G CA 0.479 45.576 45.100 -0.004 0.000 0.625 325 G HN 0.864 nan 8.290 nan 0.000 0.532 326 E N 0.746 120.952 120.200 0.009 0.000 2.313 326 E HA 0.343 4.689 4.350 -0.008 0.000 0.276 326 E C 0.117 176.737 176.600 0.034 0.000 1.031 326 E CA -0.400 56.015 56.400 0.025 0.000 0.857 326 E CB 1.294 31.017 29.700 0.039 0.000 1.040 326 E HN 0.359 nan 8.360 nan 0.000 0.408 327 K N 3.676 124.101 120.400 0.043 0.000 2.248 327 K HA 0.094 4.409 4.320 -0.008 0.000 0.281 327 K C -1.086 175.576 176.600 0.103 0.000 1.054 327 K CA -0.400 55.922 56.287 0.059 0.000 0.903 327 K CB 0.494 33.023 32.500 0.049 0.000 1.077 327 K HN 0.440 nan 8.250 nan 0.000 0.474 328 Y N 3.571 123.867 120.300 -0.008 0.000 2.299 328 Y HA 0.182 4.727 4.550 -0.008 0.000 0.326 328 Y C -0.696 175.237 175.900 0.055 0.000 1.164 328 Y CA 0.146 58.270 58.100 0.039 0.000 1.234 328 Y CB 1.016 39.516 38.460 0.065 0.000 1.219 328 Y HN 0.583 nan 8.280 nan 0.000 0.497 329 Q N 3.911 123.409 119.800 -0.504 0.000 2.379 329 Q HA 0.792 5.127 4.340 -0.008 0.000 0.278 329 Q C -1.770 173.915 176.000 -0.525 0.000 1.068 329 Q CA -1.267 54.343 55.803 -0.322 0.000 0.816 329 Q CB 2.454 31.166 28.738 -0.042 0.000 1.387 329 Q HN 0.840 nan 8.270 nan 0.000 0.413 330 A N 1.079 123.761 122.820 -0.230 0.000 2.574 330 A HA 0.887 5.202 4.320 -0.008 0.000 0.297 330 A C -1.196 176.508 177.584 0.200 0.000 1.062 330 A CA -0.494 51.505 52.037 -0.063 0.000 0.686 330 A CB 2.250 21.190 19.000 -0.100 0.000 1.285 330 A HN 0.493 nan 8.150 nan 0.000 0.403 331 T N 1.402 116.064 114.554 0.180 0.000 2.971 331 T HA 0.707 5.052 4.350 -0.008 0.000 0.304 331 T C -0.883 173.875 174.700 0.096 0.000 1.038 331 T CA -0.276 61.950 62.100 0.209 0.000 1.007 331 T CB 1.819 70.797 68.868 0.184 0.000 1.055 331 T HN 0.700 nan 8.240 nan 0.000 0.451 332 T N 3.129 117.712 114.554 0.050 0.000 2.916 332 T HA 0.675 5.020 4.350 -0.008 0.000 0.298 332 T C -0.724 173.823 174.700 -0.256 0.000 1.031 332 T CA -0.514 61.522 62.100 -0.107 0.000 0.993 332 T CB 0.928 69.738 68.868 -0.096 0.000 1.045 332 T HN 0.450 nan 8.240 nan 0.000 0.454 333 I N 2.661 123.049 120.570 -0.304 0.000 2.498 333 I HA 0.449 4.615 4.170 -0.008 0.000 0.290 333 I C -1.351 174.564 176.117 -0.335 0.000 1.032 333 I CA -1.008 60.141 61.300 -0.252 0.000 1.073 333 I CB 1.942 39.909 38.000 -0.054 0.000 1.251 333 I HN 0.621 nan 8.210 nan 0.000 0.426 334 Y N 3.857 124.162 120.300 0.008 0.000 2.328 334 Y HA 0.389 4.934 4.550 -0.008 0.000 0.333 334 Y C 0.338 176.515 175.900 0.462 0.000 0.958 334 Y CA -0.514 57.733 58.100 0.245 0.000 1.167 334 Y CB 2.047 40.748 38.460 0.401 0.000 1.151 334 Y HN 0.427 nan 8.280 nan 0.000 0.470 335 S N 4.497 120.516 115.700 0.532 0.000 2.437 335 S HA 0.562 5.027 4.470 -0.008 0.000 0.305 335 S C -1.170 173.574 174.600 0.241 0.000 1.109 335 S CA -0.662 57.776 58.200 0.396 0.000 1.099 335 S CB 0.455 63.868 63.200 0.355 0.000 1.004 335 S HN 0.597 nan 8.310 nan 0.000 0.475 336 L N 6.666 127.983 121.223 0.156 0.000 2.289 336 L HA 0.625 4.960 4.340 -0.008 0.000 0.285 336 L C -0.866 175.778 176.870 -0.377 0.000 1.049 336 L CA 0.155 54.962 54.840 -0.056 0.000 0.804 336 L CB 0.834 42.865 42.059 -0.047 0.000 1.195 336 L HN 0.739 nan 8.230 nan 0.000 0.428 337 H N 2.756 121.852 119.070 0.042 0.000 2.768 337 H HA 0.497 5.048 4.556 -0.008 0.000 0.371 337 H C -0.989 174.333 175.328 -0.009 0.000 1.151 337 H CA -0.837 55.228 56.048 0.029 0.000 1.165 337 H CB 2.096 31.876 29.762 0.029 0.000 1.722 337 H HN 0.536 nan 8.280 nan 0.000 0.543 338 T N 2.724 117.350 114.554 0.119 0.000 2.840 338 T HA 0.182 4.528 4.350 -0.008 0.000 0.287 338 T C 0.075 174.803 174.700 0.047 0.000 0.991 338 T CA -1.045 61.085 62.100 0.050 0.000 0.964 338 T CB 1.373 70.252 68.868 0.018 0.000 0.954 338 T HN 0.523 nan 8.240 nan 0.000 0.438 339 K N 4.902 125.316 120.400 0.024 0.000 2.298 339 K HA 0.494 4.809 4.320 -0.008 0.000 0.280 339 K C -0.588 176.017 176.600 0.008 0.000 1.032 339 K CA -0.544 55.751 56.287 0.014 0.000 0.958 339 K CB 0.816 33.315 32.500 -0.002 0.000 0.978 339 K HN 0.421 nan 8.250 nan 0.000 0.472 340 L N 0.000 121.229 121.223 0.009 0.000 2.949 340 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 340 L CA 0.000 54.844 54.840 0.006 0.000 0.813 340 L CB 0.000 42.065 42.059 0.010 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502