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 1ns0_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 TFQCQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKLE 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 0.000 174.632 174.600 0.053 0.000 1.055 2 S CA 0.000 58.227 58.200 0.045 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 I N 1.419 122.017 120.570 0.047 0.000 2.509 3 I HA 0.585 4.750 4.170 -0.008 0.000 0.293 3 I C -0.473 175.667 176.117 0.040 0.000 1.020 3 I CA -0.541 60.788 61.300 0.049 0.000 1.088 3 I CB 2.197 40.230 38.000 0.055 0.000 1.267 3 I HN 0.593 nan 8.210 nan 0.000 0.430 4 K N 6.648 127.068 120.400 0.032 0.000 2.482 4 K HA 0.669 4.984 4.320 -0.008 0.000 0.251 4 K C -1.388 175.230 176.600 0.030 0.000 0.936 4 K CA -0.579 55.726 56.287 0.030 0.000 0.791 4 K CB 2.836 35.348 32.500 0.021 0.000 1.213 4 K HN 0.430 nan 8.250 nan 0.000 0.428 5 I N 3.647 124.246 120.570 0.049 0.000 2.433 5 I HA 0.463 4.628 4.170 -0.008 0.000 0.292 5 I C -0.217 175.942 176.117 0.071 0.000 1.001 5 I CA -0.638 60.702 61.300 0.066 0.000 1.119 5 I CB 1.531 39.601 38.000 0.115 0.000 1.289 5 I HN 0.589 nan 8.210 nan 0.000 0.438 6 R N 2.708 123.251 120.500 0.072 0.000 2.817 6 R HA 0.513 4.848 4.340 -0.008 0.000 0.268 6 R C -1.414 174.966 176.300 0.134 0.000 1.027 6 R CA -0.951 55.205 56.100 0.093 0.000 0.928 6 R CB 1.262 31.611 30.300 0.081 0.000 1.228 6 R HN 0.391 nan 8.270 nan 0.000 0.469 7 D N 0.555 121.038 120.400 0.138 0.000 2.417 7 D HA -0.010 4.625 4.640 -0.008 0.000 0.250 7 D C -0.507 175.942 176.300 0.249 0.000 1.166 7 D CA -0.125 53.973 54.000 0.163 0.000 0.881 7 D CB 0.499 41.366 40.800 0.111 0.000 1.164 7 D HN 0.490 nan 8.370 nan 0.000 0.467 8 F N 2.856 122.840 119.950 0.057 0.000 2.678 8 F HA 0.389 4.911 4.527 -0.008 0.000 0.305 8 F C 0.624 176.458 175.800 0.057 0.000 1.090 8 F CA 0.770 58.804 58.000 0.056 0.000 1.272 8 F CB 0.124 39.156 39.000 0.053 0.000 1.060 8 F HN 0.583 nan 8.300 nan 0.000 0.576 9 G N 0.529 109.349 108.800 0.033 0.000 2.770 9 G HA2 -0.027 3.928 3.960 -0.008 0.000 0.686 9 G HA3 -0.027 3.928 3.960 -0.008 0.000 0.686 9 G C 0.145 175.043 174.900 -0.004 0.000 1.180 9 G CA -0.589 44.478 45.100 -0.055 0.000 0.767 9 G HN 0.489 nan 8.290 nan 0.000 0.646 10 L N -0.069 121.152 121.223 -0.003 0.000 4.232 10 L HA -0.212 4.123 4.340 -0.008 0.000 0.415 10 L C 2.115 179.012 176.870 0.046 0.000 1.168 10 L CA 1.670 56.518 54.840 0.013 0.000 0.966 10 L CB -1.364 40.696 42.059 0.002 0.000 2.052 10 L HN 2.990 nan 8.230 nan 0.000 0.887 11 G N -1.044 107.794 108.800 0.064 0.000 2.176 11 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.253 11 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.253 11 G C 0.311 175.290 174.900 0.132 0.000 0.979 11 G CA 0.606 45.758 45.100 0.088 0.000 0.641 11 G HN 1.023 nan 8.290 nan 0.000 0.530 12 S N 0.092 115.884 115.700 0.152 0.000 2.617 12 S HA 0.661 5.126 4.470 -0.008 0.000 0.269 12 S C -0.489 174.263 174.600 0.253 0.000 1.292 12 S CA -0.265 58.063 58.200 0.213 0.000 1.010 12 S CB 2.177 65.522 63.200 0.241 0.000 0.944 12 S HN 0.161 nan 8.310 nan 0.000 0.536 13 D N 0.347 120.892 120.400 0.240 0.000 2.269 13 D HA 0.537 5.173 4.640 -0.008 0.000 0.244 13 D C -1.011 175.322 176.300 0.055 0.000 0.992 13 D CA -0.463 53.653 54.000 0.193 0.000 0.894 13 D CB 1.605 42.543 40.800 0.230 0.000 1.248 13 D HN 0.464 nan 8.370 nan 0.000 0.468 14 L N 1.716 122.931 121.223 -0.013 0.000 2.305 14 L HA 0.489 4.824 4.340 -0.008 0.000 0.284 14 L C -1.339 175.448 176.870 -0.139 0.000 1.013 14 L CA -0.400 54.295 54.840 -0.243 0.000 0.819 14 L CB 0.982 42.842 42.059 -0.332 0.000 1.227 14 L HN 0.250 nan 8.230 nan 0.000 0.417 15 I N 4.168 124.644 120.570 -0.158 0.000 2.354 15 I HA 0.408 4.573 4.170 -0.008 0.000 0.286 15 I C -0.192 175.866 176.117 -0.098 0.000 1.007 15 I CA 0.231 61.483 61.300 -0.079 0.000 1.167 15 I CB 1.544 39.501 38.000 -0.073 0.000 1.320 15 I HN 0.532 nan 8.210 nan 0.000 0.458 16 S N 7.230 122.880 115.700 -0.084 0.000 2.451 16 S HA 0.735 5.200 4.470 -0.008 0.000 0.301 16 S C -0.403 174.172 174.600 -0.041 0.000 1.116 16 S CA -0.692 57.437 58.200 -0.119 0.000 1.093 16 S CB 0.938 64.077 63.200 -0.102 0.000 1.017 16 S HN 0.342 nan 8.310 nan 0.000 0.482 17 L N 2.485 123.678 121.223 -0.050 0.000 2.362 17 L HA 0.618 4.953 4.340 -0.008 0.000 0.275 17 L C -0.338 176.607 176.870 0.126 0.000 0.998 17 L CA -0.656 54.230 54.840 0.077 0.000 0.820 17 L CB 1.815 43.989 42.059 0.191 0.000 1.270 17 L HN 0.445 nan 8.230 nan 0.000 0.415 18 T N 1.732 116.371 114.554 0.141 0.000 2.809 18 T HA 0.332 4.677 4.350 -0.008 0.000 0.284 18 T C -0.140 174.657 174.700 0.162 0.000 0.992 18 T CA -0.748 61.450 62.100 0.164 0.000 0.957 18 T CB 1.323 70.246 68.868 0.091 0.000 0.942 18 T HN 0.708 nan 8.240 nan 0.000 0.439 19 N N 2.335 121.153 118.700 0.197 0.000 2.495 19 N HA 0.298 5.033 4.740 -0.008 0.000 0.294 19 N C 0.993 176.527 175.510 0.039 0.000 1.276 19 N CA -0.776 52.309 53.050 0.058 0.000 0.973 19 N CB 0.576 38.985 38.487 -0.130 0.000 1.143 19 N HN 0.235 nan 8.380 nan 0.000 0.589 20 K N -0.946 119.451 120.400 -0.005 0.000 2.152 20 K HA 0.018 4.333 4.320 -0.008 0.000 0.206 20 K C 1.537 178.147 176.600 0.017 0.000 1.048 20 K CA 1.646 57.935 56.287 0.003 0.000 0.933 20 K CB -0.467 32.025 32.500 -0.014 0.000 0.721 20 K HN 0.650 nan 8.250 nan 0.000 0.447 21 A N -0.527 122.307 122.820 0.023 0.000 2.235 21 A HA 0.193 4.508 4.320 -0.008 0.000 0.208 21 A C 1.392 179.011 177.584 0.059 0.000 1.172 21 A CA 0.898 52.958 52.037 0.039 0.000 0.786 21 A CB -0.396 18.631 19.000 0.045 0.000 0.804 21 A HN 0.412 nan 8.150 nan 0.000 0.479 22 G N -1.766 107.078 108.800 0.074 0.000 2.157 22 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.248 22 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.248 22 G C 0.164 175.130 174.900 0.110 0.000 0.979 22 G CA 0.133 45.278 45.100 0.074 0.000 0.650 22 G HN 0.780 nan 8.290 nan 0.000 0.529 23 V N 1.364 121.391 119.914 0.188 0.000 2.498 23 V HA 0.599 4.714 4.120 -0.008 0.000 0.279 23 V C 0.702 176.988 176.094 0.321 0.000 1.048 23 V CA 0.344 62.807 62.300 0.273 0.000 0.967 23 V CB 1.567 33.653 31.823 0.439 0.000 0.988 23 V HN 0.275 nan 8.190 nan 0.000 0.473 24 T N 6.326 120.985 114.554 0.176 0.000 2.797 24 T HA 0.642 4.987 4.350 -0.008 0.000 0.279 24 T C -0.502 174.136 174.700 -0.103 0.000 0.991 24 T CA -0.152 61.980 62.100 0.054 0.000 0.979 24 T CB 1.261 70.135 68.868 0.010 0.000 0.943 24 T HN 0.535 nan 8.240 nan 0.000 0.444 25 I N 2.934 123.263 120.570 -0.401 0.000 2.608 25 I HA 0.652 4.817 4.170 -0.008 0.000 0.295 25 I C -0.633 174.973 176.117 -0.853 0.000 1.049 25 I CA -0.426 60.369 61.300 -0.842 0.000 1.063 25 I CB 1.601 38.649 38.000 -1.586 0.000 1.248 25 I HN 0.746 nan 8.210 nan 0.000 0.424 26 S N 5.560 120.642 115.700 -1.030 0.000 2.541 26 S HA 0.750 5.215 4.470 -0.008 0.000 0.280 26 S C -1.135 172.751 174.600 -1.189 0.000 1.112 26 S CA -0.601 57.063 58.200 -0.893 0.000 0.925 26 S CB 1.538 64.442 63.200 -0.494 0.000 1.067 26 S HN 0.419 nan 8.310 nan 0.000 0.479 27 F N 0.250 119.950 119.950 -0.417 0.000 2.603 27 F HA 0.783 5.305 4.527 -0.008 0.000 0.317 27 F C 0.470 176.026 175.800 -0.405 0.000 1.066 27 F CA -0.787 56.947 58.000 -0.442 0.000 0.941 27 F CB 2.372 41.171 39.000 -0.335 0.000 1.291 27 F HN 0.688 nan 8.300 nan 0.000 0.472 28 T N 0.144 114.562 114.554 -0.226 0.000 2.893 28 T HA 0.229 4.574 4.350 -0.008 0.000 0.291 28 T C 0.519 175.093 174.700 -0.211 0.000 1.028 28 T CA -0.784 61.181 62.100 -0.224 0.000 0.995 28 T CB 0.885 69.600 68.868 -0.254 0.000 1.051 28 T HN 0.705 nan 8.240 nan 0.000 0.470 29 N N 3.345 122.056 118.700 0.019 0.000 2.512 29 N HA -0.023 4.712 4.740 -0.008 0.000 0.183 29 N C 0.662 176.206 175.510 0.056 0.000 1.073 29 N CA 0.053 53.191 53.050 0.146 0.000 0.911 29 N CB -0.513 38.274 38.487 0.500 0.000 0.964 29 N HN 0.460 nan 8.380 nan 0.000 0.447 30 L N 1.284 122.520 121.223 0.022 0.000 2.536 30 L HA 0.359 4.694 4.340 -0.008 0.000 0.282 30 L C 1.012 177.831 176.870 -0.084 0.000 1.147 30 L CA 0.768 55.634 54.840 0.043 0.000 0.936 30 L CB -0.596 41.500 42.059 0.061 0.000 1.279 30 L HN 0.466 nan 8.230 nan 0.000 0.461 31 G N 3.604 112.403 108.800 -0.002 0.000 2.136 31 G HA2 -0.068 3.887 3.960 -0.008 0.000 0.242 31 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.242 31 G C 0.714 175.253 174.900 -0.602 0.000 0.989 31 G CA 0.007 45.050 45.100 -0.095 0.000 0.682 31 G HN 2.020 nan 8.290 nan 0.000 0.522 32 A N -0.957 121.158 122.820 -1.174 0.000 2.261 32 A HA -0.006 4.309 4.320 -0.008 0.000 0.282 32 A C 0.799 177.871 177.584 -0.854 0.000 1.403 32 A CA 2.635 53.659 52.037 -1.688 0.000 0.753 32 A CB -1.272 16.474 19.000 -2.089 0.000 1.125 32 A HN 2.237 nan 8.150 nan 0.000 0.358 33 R N 0.525 120.621 120.500 -0.673 0.000 2.803 33 R HA 0.800 5.135 4.340 -0.008 0.000 0.276 33 R C -0.310 175.814 176.300 -0.293 0.000 0.978 33 R CA -0.932 54.952 56.100 -0.359 0.000 0.939 33 R CB 1.160 31.268 30.300 -0.318 0.000 1.179 33 R HN 0.729 nan 8.270 nan 0.000 0.472 34 I N 4.262 124.701 120.570 -0.218 0.000 2.441 34 I HA 0.072 4.237 4.170 -0.008 0.000 0.287 34 I C 0.023 175.935 176.117 -0.341 0.000 1.049 34 I CA -0.250 60.828 61.300 -0.370 0.000 1.381 34 I CB 1.519 39.162 38.000 -0.594 0.000 1.409 34 I HN 0.617 nan 8.210 nan 0.000 0.523 35 V N 5.665 125.319 119.914 -0.434 0.000 2.788 35 V HA 0.203 4.319 4.120 -0.008 0.000 0.241 35 V C 0.161 176.145 176.094 -0.182 0.000 1.083 35 V CA 0.685 62.853 62.300 -0.219 0.000 1.103 35 V CB -0.076 31.570 31.823 -0.294 0.000 0.800 35 V HN 0.776 nan 8.190 nan 0.000 0.476 36 D N -2.508 117.695 120.400 -0.329 0.000 2.602 36 D HA 0.382 5.017 4.640 -0.008 0.000 0.236 36 D C -2.307 173.858 176.300 -0.226 0.000 1.209 36 D CA -0.414 53.479 54.000 -0.179 0.000 0.831 36 D CB 2.383 43.145 40.800 -0.062 0.000 1.478 36 D HN -0.043 nan 8.370 nan 0.000 0.438 37 W N 3.580 124.727 121.300 -0.255 0.000 3.089 37 W HA 0.368 5.023 4.660 -0.008 0.000 0.333 37 W C -1.691 174.768 176.519 -0.101 0.000 1.053 37 W CA -0.610 56.557 57.345 -0.297 0.000 1.257 37 W CB 0.588 29.849 29.460 -0.330 0.000 1.281 37 W HN 0.474 nan 8.180 nan 0.000 0.427 38 Q N 3.623 123.492 119.800 0.116 0.000 2.379 38 Q HA 0.699 5.034 4.340 -0.008 0.000 0.278 38 Q C -1.731 174.238 176.000 -0.053 0.000 1.068 38 Q CA -1.116 54.671 55.803 -0.027 0.000 0.816 38 Q CB 3.590 32.287 28.738 -0.068 0.000 1.387 38 Q HN 0.353 nan 8.270 nan 0.000 0.413 39 K N 1.408 121.746 120.400 -0.103 0.000 2.397 39 K HA 0.228 4.543 4.320 -0.008 0.000 0.253 39 K C -1.024 175.531 176.600 -0.076 0.000 0.932 39 K CA -0.479 55.764 56.287 -0.073 0.000 0.795 39 K CB 1.082 33.528 32.500 -0.090 0.000 1.159 39 K HN 0.780 nan 8.250 nan 0.000 0.424 40 D N 3.153 123.523 120.400 -0.049 0.000 2.692 40 D HA -0.205 4.431 4.640 -0.008 0.000 0.233 40 D C 0.610 176.864 176.300 -0.077 0.000 1.172 40 D CA 1.796 55.766 54.000 -0.051 0.000 0.636 40 D CB -1.177 39.597 40.800 -0.042 0.000 1.028 40 D HN 1.074 nan 8.370 nan 0.000 0.419 41 G N -0.451 108.289 108.800 -0.099 0.000 2.166 41 G HA2 -0.388 3.567 3.960 -0.008 0.000 0.260 41 G HA3 -0.388 3.567 3.960 -0.008 0.000 0.260 41 G C 0.307 175.068 174.900 -0.231 0.000 0.986 41 G CA 0.946 45.956 45.100 -0.150 0.000 0.683 41 G HN 0.626 nan 8.290 nan 0.000 0.527 42 K N 0.341 120.615 120.400 -0.209 0.000 2.207 42 K HA 0.563 4.878 4.320 -0.008 0.000 0.255 42 K C 0.053 176.509 176.600 -0.239 0.000 0.941 42 K CA -0.963 55.191 56.287 -0.221 0.000 0.825 42 K CB 0.659 33.092 32.500 -0.113 0.000 1.119 42 K HN 0.206 nan 8.250 nan 0.000 0.430 43 H N 4.470 123.521 119.070 -0.032 0.000 2.610 43 H HA 0.126 4.677 4.556 -0.008 0.000 0.336 43 H C 0.668 175.997 175.328 0.001 0.000 1.087 43 H CA 0.058 56.098 56.048 -0.013 0.000 1.405 43 H CB 1.141 30.920 29.762 0.029 0.000 1.460 43 H HN 0.556 nan 8.280 nan 0.000 0.538 44 L N 3.129 124.429 121.223 0.129 0.000 2.463 44 L HA 0.210 4.545 4.340 -0.008 0.000 0.219 44 L C 1.053 178.061 176.870 0.230 0.000 1.088 44 L CA 0.505 55.412 54.840 0.110 0.000 0.849 44 L CB 0.264 42.275 42.059 -0.080 0.000 1.012 44 L HN 0.466 nan 8.230 nan 0.000 0.468 45 I N -3.171 117.493 120.570 0.156 0.000 3.108 45 I HA 0.415 4.580 4.170 -0.008 0.000 0.312 45 I C -0.757 175.346 176.117 -0.025 0.000 1.095 45 I CA -1.015 60.305 61.300 0.033 0.000 1.000 45 I CB 1.903 39.850 38.000 -0.088 0.000 1.229 45 I HN -0.248 nan 8.210 nan 0.000 0.454 46 L N 2.211 123.369 121.223 -0.108 0.000 2.350 46 L HA 0.838 5.174 4.340 -0.008 0.000 0.275 46 L C 0.365 177.142 176.870 -0.155 0.000 1.099 46 L CA -0.260 54.418 54.840 -0.270 0.000 0.808 46 L CB 1.150 42.853 42.059 -0.593 0.000 1.149 46 L HN 0.978 nan 8.230 nan 0.000 0.442 47 G N 1.565 110.258 108.800 -0.179 0.000 2.466 47 G HA2 0.481 4.436 3.960 -0.008 0.000 0.291 47 G HA3 0.481 4.436 3.960 -0.008 0.000 0.291 47 G C -1.599 173.000 174.900 -0.501 0.000 1.460 47 G CA -0.632 44.339 45.100 -0.215 0.000 0.791 47 G HN 0.299 nan 8.290 nan 0.000 0.505 48 F N -0.649 119.185 119.950 -0.193 0.000 2.525 48 F HA 0.446 4.968 4.527 -0.008 0.000 0.346 48 F C 0.935 176.812 175.800 0.127 0.000 1.072 48 F CA -0.874 56.924 58.000 -0.336 0.000 1.033 48 F CB 1.802 40.344 39.000 -0.764 0.000 1.324 48 F HN 0.325 nan 8.300 nan 0.000 0.491 49 D N -0.390 120.196 120.400 0.311 0.000 2.369 49 D HA 0.080 4.715 4.640 -0.008 0.000 0.211 49 D C -0.194 176.171 176.300 0.109 0.000 1.077 49 D CA 0.551 54.741 54.000 0.316 0.000 0.842 49 D CB 0.574 41.516 40.800 0.236 0.000 0.947 49 D HN 0.393 nan 8.370 nan 0.000 0.509 50 S N -1.373 114.189 115.700 -0.231 0.000 2.587 50 S HA 0.552 5.017 4.470 -0.008 0.000 0.269 50 S C 0.736 174.894 174.600 -0.737 0.000 1.154 50 S CA -0.308 57.343 58.200 -0.916 0.000 0.824 50 S CB 1.793 64.716 63.200 -0.463 0.000 1.118 50 S HN -0.109 nan 8.310 nan 0.000 0.462 51 A N 1.610 123.888 122.820 -0.902 0.000 1.908 51 A HA -0.066 4.249 4.320 -0.008 0.000 0.218 51 A C 2.011 179.550 177.584 -0.076 0.000 1.181 51 A CA 2.023 53.927 52.037 -0.222 0.000 0.627 51 A CB -1.011 17.917 19.000 -0.120 0.000 0.818 51 A HN 0.888 nan 8.150 nan 0.000 0.445 52 K N -0.369 119.923 120.400 -0.179 0.000 2.063 52 K HA -0.203 4.113 4.320 -0.008 0.000 0.208 52 K C 1.977 178.438 176.600 -0.232 0.000 1.048 52 K CA 1.750 57.939 56.287 -0.163 0.000 0.928 52 K CB -0.166 32.234 32.500 -0.167 0.000 0.713 52 K HN 0.666 nan 8.250 nan 0.000 0.442 53 E N -0.754 119.233 120.200 -0.355 0.000 2.085 53 E HA -0.220 4.125 4.350 -0.008 0.000 0.194 53 E C 1.912 178.020 176.600 -0.820 0.000 0.994 53 E CA 1.486 57.453 56.400 -0.721 0.000 0.801 53 E CB -0.147 28.967 29.700 -0.977 0.000 0.743 53 E HN 0.403 nan 8.360 nan 0.000 0.453 54 Y N 0.765 120.877 120.300 -0.313 0.000 2.181 54 Y HA -0.187 4.358 4.550 -0.008 0.000 0.288 54 Y C 2.228 178.066 175.900 -0.104 0.000 1.146 54 Y CA 0.973 59.055 58.100 -0.030 0.000 1.164 54 Y CB -0.125 38.435 38.460 0.167 0.000 0.982 54 Y HN 0.014 nan 8.280 nan 0.000 0.515 55 L N -0.629 120.608 121.223 0.022 0.000 2.156 55 L HA -0.166 4.169 4.340 -0.008 0.000 0.208 55 L C 2.040 178.849 176.870 -0.102 0.000 1.095 55 L CA 1.354 56.174 54.840 -0.034 0.000 0.770 55 L CB -0.356 41.679 42.059 -0.039 0.000 0.914 55 L HN 0.280 nan 8.230 nan 0.000 0.439 56 E N -0.260 119.831 120.200 -0.181 0.000 2.140 56 E HA -0.090 4.255 4.350 -0.008 0.000 0.191 56 E C 1.990 178.452 176.600 -0.229 0.000 0.973 56 E CA 0.590 56.871 56.400 -0.198 0.000 0.829 56 E CB 0.360 29.921 29.700 -0.232 0.000 0.781 56 E HN 0.419 nan 8.360 nan 0.000 0.466 57 K N -0.221 119.969 120.400 -0.351 0.000 2.157 57 K HA 0.045 4.360 4.320 -0.008 0.000 0.207 57 K C 0.161 176.664 176.600 -0.161 0.000 1.030 57 K CA 0.593 56.672 56.287 -0.346 0.000 0.965 57 K CB 0.461 32.557 32.500 -0.674 0.000 0.877 57 K HN -0.110 nan 8.250 nan 0.000 0.460 58 D N -1.415 118.952 120.400 -0.055 0.000 2.804 58 D HA 0.234 4.870 4.640 -0.008 0.000 0.209 58 D C -0.934 175.493 176.300 0.212 0.000 1.314 58 D CA -0.302 53.751 54.000 0.089 0.000 0.894 58 D CB 1.759 42.643 40.800 0.140 0.000 1.615 58 D HN 0.097 nan 8.370 nan 0.000 0.571 59 A N 3.156 126.002 122.820 0.043 0.000 2.251 59 A HA 0.087 4.402 4.320 -0.008 0.000 0.209 59 A C 0.968 178.617 177.584 0.107 0.000 1.187 59 A CA 0.482 52.587 52.037 0.114 0.000 0.823 59 A CB -0.404 18.622 19.000 0.043 0.000 0.846 59 A HN 0.650 nan 8.150 nan 0.000 0.486 60 Y N 0.368 120.794 120.300 0.211 0.000 2.347 60 Y HA 0.056 4.601 4.550 -0.009 0.000 0.294 60 Y C -1.329 174.654 175.900 0.138 0.000 1.117 60 Y CA -0.537 57.553 58.100 -0.017 0.000 1.184 60 Y CB -1.007 37.265 38.460 -0.313 0.000 1.047 60 Y HN 0.147 nan 8.280 nan 0.000 0.546 61 P HA -0.053 nan 4.420 nan 0.000 0.255 61 P C 0.790 178.333 177.300 0.405 0.000 1.161 61 P CA 2.193 65.653 63.100 0.599 0.000 0.768 61 P CB 0.086 32.078 31.700 0.487 0.000 0.746 62 G N 2.183 111.165 108.800 0.304 0.000 2.220 62 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.269 62 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.269 62 G C 0.509 175.472 174.900 0.104 0.000 0.977 62 G CA 0.166 45.352 45.100 0.143 0.000 0.634 62 G HN 0.865 nan 8.290 nan 0.000 0.539 63 A N -0.289 122.610 122.820 0.132 0.000 2.287 63 A HA 0.708 5.023 4.320 -0.008 0.000 0.273 63 A C 0.690 178.341 177.584 0.111 0.000 1.091 63 A CA 0.892 52.975 52.037 0.075 0.000 0.817 63 A CB 0.443 19.523 19.000 0.133 0.000 1.069 63 A HN 0.697 nan 8.150 nan 0.000 0.492 64 T N 1.393 115.974 114.554 0.046 0.000 2.737 64 T HA 0.458 4.803 4.350 -0.008 0.000 0.296 64 T C 0.060 174.847 174.700 0.145 0.000 0.922 64 T CA -0.022 62.132 62.100 0.089 0.000 1.079 64 T CB -0.060 68.771 68.868 -0.061 0.000 0.892 64 T HN 0.989 nan 8.240 nan 0.000 0.514 65 V N 1.430 121.395 119.914 0.084 0.000 2.581 65 V HA 1.083 5.198 4.120 -0.008 0.000 0.303 65 V C 0.289 176.380 176.094 -0.006 0.000 1.041 65 V CA -0.435 61.872 62.300 0.013 0.000 0.907 65 V CB 1.261 32.912 31.823 -0.288 0.000 0.994 65 V HN 1.052 nan 8.190 nan 0.000 0.442 66 G N 3.312 112.132 108.800 0.033 0.000 2.325 66 G HA2 0.454 4.409 3.960 -0.008 0.000 0.295 66 G HA3 0.454 4.409 3.960 -0.008 0.000 0.295 66 G C -2.934 171.919 174.900 -0.078 0.000 1.274 66 G CA 0.059 45.102 45.100 -0.095 0.000 0.857 66 G HN 0.436 nan 8.290 nan 0.000 0.499 67 P HA 0.080 nan 4.420 nan 0.000 0.220 67 P C 0.861 177.893 177.300 -0.447 0.000 1.148 67 P CA 1.656 64.513 63.100 -0.405 0.000 0.803 67 P CB -0.026 31.431 31.700 -0.405 0.000 0.782 68 T N -2.735 111.719 114.554 -0.167 0.000 2.792 68 T HA 0.743 5.089 4.350 -0.008 0.000 0.280 68 T C -0.247 174.449 174.700 -0.006 0.000 0.990 68 T CA -1.064 60.993 62.100 -0.071 0.000 0.960 68 T CB 1.847 70.778 68.868 0.104 0.000 0.939 68 T HN 0.023 nan 8.240 nan 0.000 0.439 69 A N 2.660 125.458 122.820 -0.036 0.000 2.331 69 A HA 0.904 5.219 4.320 -0.008 0.000 0.283 69 A C 1.083 178.736 177.584 0.114 0.000 1.142 69 A CA 0.298 52.389 52.037 0.089 0.000 0.812 69 A CB -0.409 18.588 19.000 -0.005 0.000 1.074 69 A HN 2.230 nan 8.150 nan 0.000 0.497 70 G N 1.486 110.402 108.800 0.193 0.000 2.610 70 G HA2 -0.061 3.894 3.960 -0.008 0.000 0.304 70 G HA3 -0.061 3.894 3.960 -0.008 0.000 0.304 70 G C -0.540 174.248 174.900 -0.187 0.000 1.309 70 G CA -0.576 44.470 45.100 -0.089 0.000 0.906 70 G HN 0.969 nan 8.290 nan 0.000 0.521 71 R N -0.698 119.699 120.500 -0.172 0.000 2.312 71 R HA 0.612 4.947 4.340 -0.008 0.000 0.311 71 R C -0.179 176.074 176.300 -0.077 0.000 1.004 71 R CA -0.530 55.486 56.100 -0.139 0.000 0.902 71 R CB 1.190 31.405 30.300 -0.142 0.000 1.073 71 R HN 0.418 nan 8.270 nan 0.000 0.457 72 I N 2.827 123.365 120.570 -0.053 0.000 2.354 72 I HA 0.170 4.335 4.170 -0.008 0.000 0.286 72 I C 0.222 176.319 176.117 -0.035 0.000 1.007 72 I CA -0.738 60.542 61.300 -0.033 0.000 1.167 72 I CB 1.541 39.531 38.000 -0.016 0.000 1.320 72 I HN 0.399 nan 8.210 nan 0.000 0.458 73 K N 6.574 126.953 120.400 -0.035 0.000 2.491 73 K HA -0.099 4.216 4.320 -0.008 0.000 0.279 73 K C 0.114 176.700 176.600 -0.024 0.000 1.026 73 K CA 0.600 56.868 56.287 -0.031 0.000 1.070 73 K CB 0.229 32.712 32.500 -0.029 0.000 0.887 73 K HN 0.624 nan 8.250 nan 0.000 0.481 74 D N 2.969 123.356 120.400 -0.022 0.000 3.077 74 D HA -0.203 4.432 4.640 -0.008 0.000 0.217 74 D C 0.657 176.945 176.300 -0.019 0.000 1.162 74 D CA 1.548 55.537 54.000 -0.018 0.000 0.943 74 D CB -1.374 39.416 40.800 -0.016 0.000 1.122 74 D HN 1.039 nan 8.370 nan 0.000 0.413 75 G N 0.013 108.799 108.800 -0.022 0.000 2.187 75 G HA2 -0.332 3.623 3.960 -0.008 0.000 0.261 75 G HA3 -0.332 3.623 3.960 -0.008 0.000 0.261 75 G C 0.232 175.111 174.900 -0.036 0.000 1.000 75 G CA 0.638 45.720 45.100 -0.030 0.000 0.718 75 G HN 0.519 nan 8.290 nan 0.000 0.519 76 L N 0.728 121.937 121.223 -0.023 0.000 2.264 76 L HA 0.670 5.005 4.340 -0.008 0.000 0.289 76 L C 0.552 177.421 176.870 -0.001 0.000 1.044 76 L CA -0.996 53.838 54.840 -0.011 0.000 0.807 76 L CB 1.465 43.519 42.059 -0.008 0.000 1.192 76 L HN 0.259 nan 8.230 nan 0.000 0.425 77 V N 1.371 121.297 119.914 0.020 0.000 2.962 77 V HA 0.582 4.697 4.120 -0.008 0.000 0.313 77 V C -0.829 175.322 176.094 0.096 0.000 1.099 77 V CA -1.064 61.257 62.300 0.034 0.000 0.971 77 V CB 2.062 33.886 31.823 0.002 0.000 1.028 77 V HN 0.625 nan 8.190 nan 0.000 0.430 78 K N 3.025 123.476 120.400 0.084 0.000 2.274 78 K HA 0.718 5.033 4.320 -0.008 0.000 0.262 78 K C -1.414 175.261 176.600 0.125 0.000 0.961 78 K CA -0.463 55.895 56.287 0.118 0.000 0.833 78 K CB 2.099 34.639 32.500 0.067 0.000 1.102 78 K HN 0.688 nan 8.250 nan 0.000 0.436 79 I N 1.784 122.483 120.570 0.216 0.000 2.418 79 I HA 0.053 4.218 4.170 -0.008 0.000 0.287 79 I C -0.002 176.218 176.117 0.171 0.000 1.008 79 I CA -0.368 61.010 61.300 0.131 0.000 1.104 79 I CB 1.937 39.895 38.000 -0.070 0.000 1.264 79 I HN 0.646 nan 8.210 nan 0.000 0.438 80 S N 4.835 120.592 115.700 0.094 0.000 3.559 80 S HA -0.216 4.249 4.470 -0.008 0.000 0.369 80 S C 1.240 175.887 174.600 0.078 0.000 0.987 80 S CA 0.915 59.163 58.200 0.079 0.000 1.187 80 S CB -1.100 62.145 63.200 0.075 0.000 0.914 80 S HN 1.339 nan 8.310 nan 0.000 0.480 81 G N -0.001 108.840 108.800 0.069 0.000 2.168 81 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.263 81 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.263 81 G C -0.124 174.804 174.900 0.045 0.000 0.977 81 G CA 0.947 46.077 45.100 0.048 0.000 0.659 81 G HN 0.791 nan 8.290 nan 0.000 0.533 82 K N 0.660 121.112 120.400 0.086 0.000 2.207 82 K HA 0.448 4.764 4.320 -0.008 0.000 0.255 82 K C -1.105 175.506 176.600 0.018 0.000 0.941 82 K CA -0.824 55.472 56.287 0.016 0.000 0.825 82 K CB 0.883 33.370 32.500 -0.021 0.000 1.119 82 K HN -0.009 nan 8.250 nan 0.000 0.430 83 D N 2.580 122.917 120.400 -0.105 0.000 2.308 83 D HA 0.175 4.810 4.640 -0.008 0.000 0.251 83 D C -0.993 175.163 176.300 -0.240 0.000 1.127 83 D CA 0.478 54.431 54.000 -0.078 0.000 0.876 83 D CB 0.403 41.158 40.800 -0.074 0.000 1.176 83 D HN 0.312 nan 8.370 nan 0.000 0.446 84 Y N 1.276 121.548 120.300 -0.045 0.000 2.406 84 Y HA 0.309 4.857 4.550 -0.002 0.000 0.340 84 Y C -0.156 175.693 175.900 -0.085 0.000 0.975 84 Y CA -1.056 57.006 58.100 -0.064 0.000 1.056 84 Y CB 1.458 39.870 38.460 -0.080 0.000 1.210 84 Y HN 0.140 nan 8.280 nan 0.000 0.448 85 I N 5.381 125.979 120.570 0.046 0.000 2.312 85 I HA 0.280 4.445 4.170 -0.008 0.000 0.290 85 I C -0.071 176.027 176.117 -0.032 0.000 1.008 85 I CA -0.832 60.465 61.300 -0.005 0.000 1.226 85 I CB 0.245 38.236 38.000 -0.016 0.000 1.371 85 I HN 0.511 nan 8.210 nan 0.000 0.468 86 L N 4.929 126.095 121.223 -0.095 0.000 2.454 86 L HA 0.349 4.684 4.340 -0.008 0.000 0.256 86 L C 1.181 178.021 176.870 -0.050 0.000 1.136 86 L CA -0.645 54.095 54.840 -0.166 0.000 0.804 86 L CB 0.415 42.284 42.059 -0.316 0.000 1.181 86 L HN 0.588 nan 8.230 nan 0.000 0.469 87 N N 1.312 120.014 118.700 0.003 0.000 2.356 87 N HA -0.063 4.672 4.740 -0.008 0.000 0.252 87 N C -0.988 174.550 175.510 0.046 0.000 1.241 87 N CA 0.245 53.325 53.050 0.050 0.000 0.861 87 N CB 0.553 39.102 38.487 0.102 0.000 1.075 87 N HN 0.522 nan 8.380 nan 0.000 0.461 88 Q N 2.021 121.843 119.800 0.036 0.000 2.347 88 Q HA 0.202 4.537 4.340 -0.008 0.000 0.262 88 Q C 0.020 176.045 176.000 0.042 0.000 0.980 88 Q CA -0.657 55.163 55.803 0.030 0.000 0.867 88 Q CB 0.936 29.682 28.738 0.014 0.000 1.242 88 Q HN 0.641 nan 8.270 nan 0.000 0.453 89 N N 1.624 120.354 118.700 0.050 0.000 2.194 89 N HA 0.011 4.746 4.740 -0.008 0.000 0.231 89 N C -0.606 174.935 175.510 0.052 0.000 1.247 89 N CA -0.102 52.985 53.050 0.063 0.000 0.884 89 N CB 0.890 39.438 38.487 0.102 0.000 1.146 89 N HN 0.538 nan 8.380 nan 0.000 0.516 90 E N 0.725 120.942 120.200 0.028 0.000 2.908 90 E HA 0.401 4.746 4.350 -0.008 0.000 0.291 90 E C 0.129 176.733 176.600 0.006 0.000 1.154 90 E CA -0.098 56.311 56.400 0.017 0.000 0.784 90 E CB 0.070 29.764 29.700 -0.009 0.000 1.500 90 E HN 0.299 nan 8.360 nan 0.000 0.382 91 G N 4.280 113.088 108.800 0.013 0.000 2.547 91 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.271 91 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.271 91 G C -1.700 173.203 174.900 0.004 0.000 1.209 91 G CA 0.058 45.163 45.100 0.007 0.000 0.959 91 G HN 0.491 nan 8.290 nan 0.000 0.563 92 P HA 0.188 nan 4.420 nan 0.000 0.249 92 P C 0.548 177.843 177.300 -0.010 0.000 1.229 92 P CA 0.683 63.780 63.100 -0.005 0.000 0.788 92 P CB 0.317 32.013 31.700 -0.008 0.000 1.072 93 Q N -0.156 119.636 119.800 -0.014 0.000 2.260 93 Q HA 0.381 4.716 4.340 -0.008 0.000 0.238 93 Q C -0.083 175.909 176.000 -0.013 0.000 0.948 93 Q CA 0.312 56.102 55.803 -0.023 0.000 0.895 93 Q CB 0.430 29.142 28.738 -0.043 0.000 1.218 93 Q HN -0.177 nan 8.270 nan 0.000 0.470 94 T N 2.159 116.704 114.554 -0.014 0.000 2.753 94 T HA 0.471 4.816 4.350 -0.008 0.000 0.297 94 T C -1.069 173.621 174.700 -0.016 0.000 0.981 94 T CA -0.474 61.633 62.100 0.012 0.000 0.956 94 T CB 0.097 68.979 68.868 0.024 0.000 0.936 94 T HN 0.309 nan 8.240 nan 0.000 0.463 95 L N 5.460 126.665 121.223 -0.031 0.000 2.296 95 L HA 0.465 4.800 4.340 -0.008 0.000 0.286 95 L C 0.113 176.927 176.870 -0.093 0.000 1.023 95 L CA -0.003 54.732 54.840 -0.175 0.000 0.812 95 L CB 0.135 42.052 42.059 -0.237 0.000 1.223 95 L HN 0.698 nan 8.230 nan 0.000 0.421 96 H N 4.175 123.217 119.070 -0.046 0.000 2.692 96 H HA -0.167 4.384 4.556 -0.008 0.000 0.316 96 H C 1.241 176.624 175.328 0.092 0.000 1.176 96 H CA 0.941 56.966 56.048 -0.040 0.000 1.142 96 H CB -1.513 28.130 29.762 -0.199 0.000 1.475 96 H HN 1.140 nan 8.280 nan 0.000 0.423 97 G N -1.840 107.099 108.800 0.233 0.000 2.159 97 G HA2 0.082 4.037 3.960 -0.008 0.000 0.256 97 G HA3 0.082 4.037 3.960 -0.008 0.000 0.256 97 G C 0.997 176.089 174.900 0.320 0.000 0.977 97 G CA 1.056 46.323 45.100 0.278 0.000 0.652 97 G HN 1.834 nan 8.290 nan 0.000 0.531 98 G N -0.723 108.231 108.800 0.257 0.000 2.710 98 G HA2 0.353 4.308 3.960 -0.008 0.000 0.668 98 G HA3 0.353 4.308 3.960 -0.008 0.000 0.668 98 G C -0.072 174.966 174.900 0.230 0.000 1.320 98 G CA 0.535 45.766 45.100 0.218 0.000 0.860 98 G HN 1.996 nan 8.290 nan 0.000 0.538 99 E N 0.366 120.669 120.200 0.172 0.000 2.404 99 E HA 0.416 4.761 4.350 -0.008 0.000 0.261 99 E C 0.115 176.792 176.600 0.128 0.000 1.074 99 E CA 0.381 56.872 56.400 0.152 0.000 0.917 99 E CB 0.469 30.228 29.700 0.098 0.000 0.965 99 E HN 0.623 nan 8.360 nan 0.000 0.433 100 E N -0.066 120.184 120.200 0.083 0.000 2.269 100 E HA -0.215 4.130 4.350 -0.008 0.000 0.223 100 E C -0.403 176.192 176.600 -0.008 0.000 1.244 100 E CA 0.960 57.354 56.400 -0.010 0.000 0.713 100 E CB -1.670 28.032 29.700 0.003 0.000 1.178 100 E HN 0.547 nan 8.360 nan 0.000 0.370 101 S N -0.562 115.172 115.700 0.058 0.000 2.596 101 S HA 0.361 4.826 4.470 -0.008 0.000 0.262 101 S C 1.958 176.590 174.600 0.053 0.000 1.218 101 S CA 0.042 58.322 58.200 0.133 0.000 0.998 101 S CB 0.517 63.907 63.200 0.315 0.000 1.060 101 S HN 0.421 nan 8.310 nan 0.000 0.552 102 I N 0.784 121.465 120.570 0.185 0.000 2.657 102 I HA -0.132 4.033 4.170 -0.008 0.000 0.261 102 I C 1.887 178.224 176.117 0.366 0.000 1.212 102 I CA 1.705 63.145 61.300 0.234 0.000 1.453 102 I CB -0.763 37.408 38.000 0.286 0.000 1.092 102 I HN 0.710 nan 8.210 nan 0.000 0.452 103 H N 1.208 120.411 119.070 0.222 0.000 2.555 103 H HA 0.037 4.588 4.556 -0.009 0.000 0.269 103 H C 1.618 177.012 175.328 0.110 0.000 0.988 103 H CA 1.270 57.416 56.048 0.164 0.000 1.178 103 H CB -0.860 28.975 29.762 0.121 0.000 1.373 103 H HN 0.558 nan 8.280 nan 0.000 0.588 104 T N -2.022 112.296 114.554 -0.394 0.000 3.092 104 T HA 0.209 4.554 4.350 -0.008 0.000 0.258 104 T C 0.496 175.161 174.700 -0.059 0.000 1.031 104 T CA -0.671 61.269 62.100 -0.267 0.000 0.925 104 T CB 0.569 69.219 68.868 -0.363 0.000 1.036 104 T HN -0.022 nan 8.240 nan 0.000 0.544 105 K N 1.286 121.715 120.400 0.048 0.000 2.123 105 K HA 0.534 4.849 4.320 -0.008 0.000 0.248 105 K C -0.477 176.265 176.600 0.236 0.000 0.969 105 K CA -0.854 55.481 56.287 0.081 0.000 0.882 105 K CB 1.758 34.250 32.500 -0.014 0.000 1.080 105 K HN 0.231 nan 8.250 nan 0.000 0.441 106 L N 2.091 123.425 121.223 0.184 0.000 2.260 106 L HA 0.254 4.589 4.340 -0.008 0.000 0.289 106 L C -0.528 176.537 176.870 0.325 0.000 1.057 106 L CA -0.699 54.300 54.840 0.266 0.000 0.811 106 L CB 0.311 42.480 42.059 0.183 0.000 1.184 106 L HN 0.351 nan 8.230 nan 0.000 0.429 107 W N 2.094 123.491 121.300 0.162 0.000 2.359 107 W HA 0.399 5.054 4.660 -0.008 0.000 0.344 107 W C 0.755 177.454 176.519 0.300 0.000 1.170 107 W CA -0.509 56.965 57.345 0.215 0.000 1.296 107 W CB 1.172 30.802 29.460 0.282 0.000 1.197 107 W HN 0.410 nan 8.180 nan 0.000 0.618 108 T N -0.098 114.720 114.554 0.441 0.000 2.849 108 T HA 0.662 5.007 4.350 -0.008 0.000 0.284 108 T C -0.948 173.993 174.700 0.401 0.000 1.004 108 T CA -0.303 61.983 62.100 0.308 0.000 1.021 108 T CB 1.090 70.031 68.868 0.121 0.000 1.013 108 T HN 0.458 nan 8.240 nan 0.000 0.527 109 Y N -2.323 118.019 120.300 0.070 0.000 2.656 109 Y HA 0.778 5.323 4.550 -0.008 0.000 0.334 109 Y C -1.337 174.487 175.900 -0.128 0.000 1.179 109 Y CA -1.288 56.737 58.100 -0.124 0.000 1.050 109 Y CB 1.329 39.494 38.460 -0.492 0.000 1.308 109 Y HN 0.749 nan 8.280 nan 0.000 0.456 110 E N 1.354 121.521 120.200 -0.054 0.000 2.308 110 E HA 0.587 4.932 4.350 -0.008 0.000 0.275 110 E C -1.735 174.872 176.600 0.011 0.000 0.890 110 E CA -1.168 55.187 56.400 -0.075 0.000 0.754 110 E CB 3.283 32.944 29.700 -0.065 0.000 1.207 110 E HN 0.556 nan 8.360 nan 0.000 0.426 111 V N 2.115 122.052 119.914 0.039 0.000 2.481 111 V HA 0.413 4.528 4.120 -0.008 0.000 0.286 111 V C -0.226 175.877 176.094 0.015 0.000 1.042 111 V CA -0.253 62.071 62.300 0.040 0.000 0.928 111 V CB 1.728 33.602 31.823 0.085 0.000 0.986 111 V HN 0.692 nan 8.190 nan 0.000 0.462 112 T N 3.132 117.693 114.554 0.012 0.000 2.906 112 T HA 0.242 4.587 4.350 -0.008 0.000 0.302 112 T C -0.820 173.892 174.700 0.019 0.000 1.002 112 T CA -0.416 61.690 62.100 0.010 0.000 0.988 112 T CB 0.998 69.868 68.868 0.003 0.000 0.972 112 T HN 0.731 nan 8.240 nan 0.000 0.447 113 D N 3.286 123.698 120.400 0.020 0.000 2.347 113 D HA 0.246 4.881 4.640 -0.008 0.000 0.235 113 D C 0.516 176.824 176.300 0.014 0.000 1.149 113 D CA -0.553 53.461 54.000 0.023 0.000 0.850 113 D CB 0.836 41.650 40.800 0.024 0.000 1.061 113 D HN 0.435 nan 8.370 nan 0.000 0.487 114 L N 3.135 124.365 121.223 0.013 0.000 2.667 114 L HA 0.336 4.671 4.340 -0.008 0.000 0.232 114 L C 1.733 178.603 176.870 -0.000 0.000 1.138 114 L CA 0.079 54.921 54.840 0.004 0.000 0.921 114 L CB -0.034 42.025 42.059 -0.000 0.000 1.180 114 L HN 0.721 nan 8.230 nan 0.000 0.487 115 G N 0.842 109.644 108.800 0.003 0.000 4.315 115 G HA2 -0.398 3.557 3.960 -0.008 0.000 0.280 115 G HA3 -0.398 3.557 3.960 -0.008 0.000 0.280 115 G C 0.989 175.883 174.900 -0.010 0.000 1.649 115 G CA 0.362 45.461 45.100 -0.002 0.000 1.108 115 G HN 0.254 nan 8.290 nan 0.000 0.667 116 A N 1.042 123.850 122.820 -0.020 0.000 2.066 116 A HA 0.458 4.773 4.320 -0.008 0.000 0.218 116 A C 1.045 178.598 177.584 -0.051 0.000 1.157 116 A CA 2.345 54.360 52.037 -0.038 0.000 0.670 116 A CB -0.161 18.816 19.000 -0.039 0.000 0.804 116 A HN 0.896 nan 8.150 nan 0.000 0.453 117 E N -0.632 119.552 120.200 -0.026 0.000 2.272 117 E HA 0.548 4.893 4.350 -0.008 0.000 0.269 117 E C -1.918 174.695 176.600 0.022 0.000 0.877 117 E CA -0.564 55.830 56.400 -0.010 0.000 0.755 117 E CB 2.186 31.881 29.700 -0.008 0.000 1.192 117 E HN -0.037 nan 8.360 nan 0.000 0.422 118 V N 3.866 123.816 119.914 0.060 0.000 2.540 118 V HA 0.346 4.462 4.120 -0.008 0.000 0.302 118 V C -0.652 175.497 176.094 0.092 0.000 1.035 118 V CA -0.698 61.649 62.300 0.077 0.000 0.873 118 V CB 1.745 33.627 31.823 0.098 0.000 0.992 118 V HN 0.713 nan 8.190 nan 0.000 0.428 119 Q N 2.799 122.630 119.800 0.052 0.000 2.345 119 Q HA 0.783 5.118 4.340 -0.008 0.000 0.268 119 Q C -1.438 174.553 176.000 -0.016 0.000 1.054 119 Q CA -0.858 54.964 55.803 0.031 0.000 0.835 119 Q CB 3.067 31.814 28.738 0.015 0.000 1.339 119 Q HN 0.532 nan 8.270 nan 0.000 0.447 120 V N 1.973 121.838 119.914 -0.082 0.000 2.380 120 V HA 0.306 4.422 4.120 -0.008 0.000 0.286 120 V C -0.602 175.308 176.094 -0.306 0.000 1.015 120 V CA -0.736 61.422 62.300 -0.237 0.000 0.834 120 V CB 1.401 33.001 31.823 -0.373 0.000 1.009 120 V HN 0.597 nan 8.190 nan 0.000 0.428 121 K N 4.828 125.083 120.400 -0.242 0.000 2.264 121 K HA 0.554 4.869 4.320 -0.008 0.000 0.277 121 K C -1.268 175.252 176.600 -0.134 0.000 1.067 121 K CA -0.402 55.815 56.287 -0.118 0.000 0.900 121 K CB 0.566 33.057 32.500 -0.015 0.000 1.124 121 K HN 0.450 nan 8.250 nan 0.000 0.469 122 F N 1.310 121.327 119.950 0.113 0.000 2.399 122 F HA 0.320 4.843 4.527 -0.008 0.000 0.334 122 F C 0.483 176.568 175.800 0.475 0.000 1.097 122 F CA -0.327 57.834 58.000 0.269 0.000 1.076 122 F CB 1.904 40.927 39.000 0.039 0.000 1.162 122 F HN 0.315 nan 8.300 nan 0.000 0.495 123 S N 2.855 118.981 115.700 0.710 0.000 2.548 123 S HA 0.838 5.303 4.470 -0.008 0.000 0.286 123 S C -1.642 173.050 174.600 0.152 0.000 1.098 123 S CA -0.639 57.822 58.200 0.434 0.000 0.930 123 S CB 2.247 65.563 63.200 0.194 0.000 1.070 123 S HN 0.504 nan 8.310 nan 0.000 0.480 124 L N 1.838 122.918 121.223 -0.238 0.000 2.545 124 L HA 0.646 4.981 4.340 -0.008 0.000 0.258 124 L C -1.826 174.833 176.870 -0.351 0.000 0.942 124 L CA -0.410 54.102 54.840 -0.547 0.000 0.855 124 L CB 1.874 43.048 42.059 -1.475 0.000 1.374 124 L HN 0.494 nan 8.230 nan 0.000 0.411 125 V N 2.694 122.451 119.914 -0.261 0.000 2.370 125 V HA 0.542 4.657 4.120 -0.008 0.000 0.283 125 V C 0.010 175.999 176.094 -0.175 0.000 1.023 125 V CA -0.408 61.786 62.300 -0.176 0.000 0.857 125 V CB 1.577 33.333 31.823 -0.111 0.000 0.985 125 V HN 0.775 nan 8.190 nan 0.000 0.443 126 S N 4.958 120.567 115.700 -0.152 0.000 2.410 126 S HA 0.372 4.837 4.470 -0.008 0.000 0.304 126 S C 0.133 174.690 174.600 -0.072 0.000 1.095 126 S CA -0.723 57.409 58.200 -0.114 0.000 1.089 126 S CB -0.146 62.988 63.200 -0.109 0.000 0.968 126 S HN 0.822 nan 8.310 nan 0.000 0.480 127 N N 3.471 122.142 118.700 -0.050 0.000 2.416 127 N HA 0.074 4.809 4.740 -0.008 0.000 0.246 127 N C -0.441 175.067 175.510 -0.002 0.000 1.260 127 N CA -0.071 52.963 53.050 -0.026 0.000 0.897 127 N CB 0.321 38.798 38.487 -0.016 0.000 1.110 127 N HN 0.655 nan 8.380 nan 0.000 0.439 128 D N 0.262 120.663 120.400 0.001 0.000 2.487 128 D HA 0.196 4.831 4.640 -0.008 0.000 0.243 128 D C 1.173 177.497 176.300 0.040 0.000 1.154 128 D CA 1.519 55.530 54.000 0.018 0.000 0.876 128 D CB 0.002 40.809 40.800 0.013 0.000 1.161 128 D HN 0.688 nan 8.370 nan 0.000 0.478 129 G N 2.604 111.444 108.800 0.067 0.000 2.195 129 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.246 129 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.246 129 G C 0.582 175.544 174.900 0.102 0.000 0.984 129 G CA 0.269 45.419 45.100 0.083 0.000 0.633 129 G HN 0.705 nan 8.290 nan 0.000 0.525 130 T N 1.929 116.546 114.554 0.105 0.000 2.792 130 T HA 0.322 4.667 4.350 -0.008 0.000 0.286 130 T C 1.027 175.856 174.700 0.215 0.000 0.970 130 T CA 1.027 63.195 62.100 0.114 0.000 1.187 130 T CB 0.138 69.046 68.868 0.067 0.000 0.915 130 T HN 0.598 nan 8.240 nan 0.000 0.529 131 N N 2.147 120.951 118.700 0.174 0.000 2.714 131 N HA -0.229 4.507 4.740 -0.008 0.000 0.250 131 N C 1.134 176.737 175.510 0.155 0.000 1.117 131 N CA 1.786 54.961 53.050 0.208 0.000 0.719 131 N CB -1.376 37.297 38.487 0.311 0.000 1.081 131 N HN 1.154 nan 8.380 nan 0.000 0.557 132 G N -2.840 106.022 108.800 0.104 0.000 2.176 132 G HA2 -0.363 3.592 3.960 -0.008 0.000 0.253 132 G HA3 -0.363 3.592 3.960 -0.008 0.000 0.253 132 G C -0.097 174.783 174.900 -0.033 0.000 0.979 132 G CA 0.333 45.445 45.100 0.020 0.000 0.641 132 G HN 0.438 nan 8.290 nan 0.000 0.530 133 Y N 1.708 122.020 120.300 0.020 0.000 2.335 133 Y HA 0.483 5.030 4.550 -0.006 0.000 0.331 133 Y C -1.702 174.163 175.900 -0.058 0.000 1.094 133 Y CA -2.159 55.922 58.100 -0.031 0.000 1.253 133 Y CB 0.963 39.423 38.460 -0.001 0.000 1.203 133 Y HN -0.013 nan 8.280 nan 0.000 0.508 134 P HA 0.279 nan 4.420 nan 0.000 0.271 134 P C 0.117 177.421 177.300 0.006 0.000 1.218 134 P CA 0.124 63.202 63.100 -0.037 0.000 0.780 134 P CB 1.247 32.850 31.700 -0.163 0.000 0.901 135 G N 1.122 109.920 108.800 -0.003 0.000 2.677 135 G HA2 0.412 4.367 3.960 -0.008 0.000 0.283 135 G HA3 0.412 4.367 3.960 -0.008 0.000 0.283 135 G C -1.228 173.658 174.900 -0.024 0.000 1.221 135 G CA -0.790 44.297 45.100 -0.022 0.000 0.851 135 G HN 0.566 nan 8.290 nan 0.000 0.504 136 K N -0.460 119.921 120.400 -0.032 0.000 2.219 136 K HA 0.560 4.875 4.320 -0.008 0.000 0.258 136 K C -0.652 175.899 176.600 -0.081 0.000 1.008 136 K CA -0.189 56.069 56.287 -0.049 0.000 0.928 136 K CB 1.266 33.737 32.500 -0.048 0.000 0.983 136 K HN 0.330 nan 8.250 nan 0.000 0.484 137 I N 1.896 122.400 120.570 -0.110 0.000 2.382 137 I HA 0.157 4.322 4.170 -0.008 0.000 0.285 137 I C -0.421 175.594 176.117 -0.169 0.000 1.007 137 I CA -0.724 60.468 61.300 -0.179 0.000 1.142 137 I CB 1.592 39.441 38.000 -0.253 0.000 1.289 137 I HN 0.602 nan 8.210 nan 0.000 0.453 138 E N 7.628 127.738 120.200 -0.150 0.000 2.167 138 E HA 0.494 4.839 4.350 -0.008 0.000 0.284 138 E C -0.789 175.747 176.600 -0.108 0.000 1.016 138 E CA -0.298 56.036 56.400 -0.110 0.000 0.817 138 E CB 1.481 31.139 29.700 -0.069 0.000 1.080 138 E HN 0.502 nan 8.360 nan 0.000 0.397 139 M N 1.616 121.173 119.600 -0.072 0.000 2.598 139 M HA 0.375 4.850 4.480 -0.008 0.000 0.317 139 M C -0.352 176.070 176.300 0.204 0.000 1.179 139 M CA -0.753 54.578 55.300 0.052 0.000 0.936 139 M CB 2.278 34.961 32.600 0.138 0.000 1.713 139 M HN 0.443 nan 8.290 nan 0.000 0.460 140 S N 0.805 116.686 115.700 0.301 0.000 2.546 140 S HA 0.849 5.314 4.470 -0.008 0.000 0.274 140 S C -1.415 173.353 174.600 0.280 0.000 1.121 140 S CA -0.772 57.640 58.200 0.354 0.000 0.887 140 S CB 1.892 65.222 63.200 0.215 0.000 1.094 140 S HN 0.474 nan 8.310 nan 0.000 0.474 141 V N 2.324 122.356 119.914 0.197 0.000 2.525 141 V HA 0.562 4.677 4.120 -0.008 0.000 0.299 141 V C -0.500 175.520 176.094 -0.124 0.000 1.034 141 V CA -0.447 61.760 62.300 -0.155 0.000 0.863 141 V CB 1.973 33.553 31.823 -0.405 0.000 0.999 141 V HN 1.042 nan 8.190 nan 0.000 0.423 142 T N 4.500 118.937 114.554 -0.196 0.000 2.756 142 T HA 0.462 4.807 4.350 -0.008 0.000 0.290 142 T C -0.467 174.105 174.700 -0.213 0.000 0.985 142 T CA -0.346 61.691 62.100 -0.104 0.000 0.955 142 T CB 0.170 69.046 68.868 0.013 0.000 0.930 142 T HN 0.554 nan 8.240 nan 0.000 0.451 143 H N 2.232 121.231 119.070 -0.118 0.000 2.489 143 H HA 0.561 5.112 4.556 -0.008 0.000 0.322 143 H C 0.249 175.525 175.328 -0.085 0.000 1.091 143 H CA -0.301 55.646 56.048 -0.167 0.000 1.291 143 H CB 1.488 30.774 29.762 -0.793 0.000 1.436 143 H HN 0.707 nan 8.280 nan 0.000 0.480 144 S N 3.073 118.932 115.700 0.266 0.000 2.599 144 S HA 0.624 5.089 4.470 -0.008 0.000 0.287 144 S C -1.184 173.700 174.600 0.473 0.000 1.105 144 S CA -0.851 57.506 58.200 0.261 0.000 0.899 144 S CB 2.415 65.705 63.200 0.150 0.000 1.100 144 S HN 0.343 nan 8.310 nan 0.000 0.482 145 F N 2.170 122.234 119.950 0.189 0.000 2.569 145 F HA 0.667 5.189 4.527 -0.008 0.000 0.312 145 F C -1.281 174.589 175.800 0.117 0.000 1.109 145 F CA -0.956 57.146 58.000 0.170 0.000 0.919 145 F CB 1.923 40.993 39.000 0.117 0.000 1.211 145 F HN 0.948 nan 8.300 nan 0.000 0.446 146 D N 2.144 122.267 120.400 -0.461 0.000 2.585 146 D HA 0.245 4.880 4.640 -0.008 0.000 0.254 146 D C -0.123 175.871 176.300 -0.510 0.000 1.067 146 D CA -0.501 53.281 54.000 -0.364 0.000 1.090 146 D CB 0.749 41.463 40.800 -0.143 0.000 1.408 146 D HN 0.357 nan 8.370 nan 0.000 0.554 147 D N -0.734 119.510 120.400 -0.260 0.000 2.392 147 D HA -0.038 4.597 4.640 -0.008 0.000 0.228 147 D C 0.052 176.259 176.300 -0.156 0.000 1.003 147 D CA 0.622 54.502 54.000 -0.201 0.000 0.917 147 D CB 0.085 40.822 40.800 -0.104 0.000 0.890 147 D HN 0.355 nan 8.370 nan 0.000 0.532 148 D N 0.410 120.719 120.400 -0.152 0.000 2.368 148 D HA 0.010 4.645 4.640 -0.008 0.000 0.218 148 D C 0.173 176.444 176.300 -0.048 0.000 1.112 148 D CA -0.120 53.835 54.000 -0.074 0.000 0.834 148 D CB 0.269 41.042 40.800 -0.046 0.000 0.953 148 D HN -0.003 nan 8.370 nan 0.000 0.505 149 N N 0.895 119.528 118.700 -0.113 0.000 2.776 149 N HA -0.177 4.558 4.740 -0.008 0.000 0.250 149 N C -0.455 175.309 175.510 0.424 0.000 1.112 149 N CA 0.686 53.831 53.050 0.159 0.000 0.733 149 N CB -1.242 37.392 38.487 0.246 0.000 1.097 149 N HN 0.369 nan 8.380 nan 0.000 0.558 150 K N 0.165 120.699 120.400 0.224 0.000 2.234 150 K HA 0.230 4.545 4.320 -0.008 0.000 0.277 150 K C -0.105 176.822 176.600 0.546 0.000 1.038 150 K CA -0.606 55.885 56.287 0.339 0.000 0.888 150 K CB 0.853 33.436 32.500 0.137 0.000 1.091 150 K HN 0.161 nan 8.250 nan 0.000 0.467 151 W N 5.892 127.416 121.300 0.374 0.000 2.314 151 W HA 0.303 4.958 4.660 -0.008 0.000 0.310 151 W C -0.893 175.771 176.519 0.243 0.000 1.075 151 W CA -1.044 56.447 57.345 0.244 0.000 1.253 151 W CB 0.585 29.895 29.460 -0.249 0.000 1.238 151 W HN 0.321 nan 8.180 nan 0.000 0.440 152 K N 6.962 127.476 120.400 0.190 0.000 2.207 152 K HA 0.598 4.913 4.320 -0.008 0.000 0.255 152 K C -1.181 175.377 176.600 -0.070 0.000 0.941 152 K CA -0.733 55.525 56.287 -0.047 0.000 0.825 152 K CB 1.174 33.695 32.500 0.035 0.000 1.119 152 K HN 0.608 nan 8.250 nan 0.000 0.430 153 I N 2.969 123.433 120.570 -0.178 0.000 2.447 153 I HA 0.234 4.399 4.170 -0.008 0.000 0.287 153 I C -0.973 175.048 176.117 -0.160 0.000 1.023 153 I CA -0.941 60.199 61.300 -0.267 0.000 1.083 153 I CB 1.593 39.386 38.000 -0.346 0.000 1.245 153 I HN 0.599 nan 8.210 nan 0.000 0.434 154 H N 5.976 124.857 119.070 -0.315 0.000 2.589 154 H HA 0.535 5.086 4.556 -0.008 0.000 0.335 154 H C -1.715 173.506 175.328 -0.179 0.000 1.019 154 H CA -0.504 55.462 56.048 -0.136 0.000 1.213 154 H CB 0.956 30.684 29.762 -0.057 0.000 1.472 154 H HN 0.339 nan 8.280 nan 0.000 0.508 155 Y N 2.444 122.467 120.300 -0.462 0.000 2.361 155 Y HA 0.456 5.002 4.550 -0.008 0.000 0.332 155 Y C 0.220 175.967 175.900 -0.256 0.000 1.101 155 Y CA -0.663 57.327 58.100 -0.183 0.000 1.137 155 Y CB 1.434 39.983 38.460 0.149 0.000 1.207 155 Y HN 0.542 nan 8.280 nan 0.000 0.463 156 E N 1.329 121.633 120.200 0.174 0.000 2.331 156 E HA 0.825 5.170 4.350 -0.008 0.000 0.275 156 E C -1.477 175.244 176.600 0.202 0.000 0.895 156 E CA -1.155 55.351 56.400 0.177 0.000 0.753 156 E CB 2.654 32.414 29.700 0.101 0.000 1.216 156 E HN 0.672 nan 8.360 nan 0.000 0.434 157 A N 2.518 125.419 122.820 0.134 0.000 2.574 157 A HA 0.781 5.096 4.320 -0.008 0.000 0.297 157 A C -1.487 176.026 177.584 -0.118 0.000 1.062 157 A CA -0.550 51.404 52.037 -0.137 0.000 0.686 157 A CB 1.143 19.713 19.000 -0.717 0.000 1.285 157 A HN 0.515 nan 8.150 nan 0.000 0.403 158 I N 0.937 121.407 120.570 -0.166 0.000 2.607 158 I HA 0.488 4.654 4.170 -0.008 0.000 0.290 158 I C -0.100 175.928 176.117 -0.149 0.000 1.129 158 I CA -0.441 60.791 61.300 -0.113 0.000 1.042 158 I CB 2.344 40.313 38.000 -0.051 0.000 1.242 158 I HN 0.560 nan 8.210 nan 0.000 0.421 159 S N 2.698 118.322 115.700 -0.127 0.000 2.532 159 S HA 0.346 4.811 4.470 -0.008 0.000 0.301 159 S C 0.192 174.753 174.600 -0.064 0.000 1.083 159 S CA -0.527 57.604 58.200 -0.114 0.000 1.025 159 S CB 1.453 64.580 63.200 -0.122 0.000 1.056 159 S HN 0.592 nan 8.310 nan 0.000 0.494 160 D N 2.279 122.647 120.400 -0.053 0.000 2.317 160 D HA 0.203 4.838 4.640 -0.008 0.000 0.211 160 D C 0.007 176.293 176.300 -0.023 0.000 0.966 160 D CA 1.117 55.098 54.000 -0.032 0.000 0.876 160 D CB 0.266 41.051 40.800 -0.026 0.000 0.927 160 D HN 0.443 nan 8.370 nan 0.000 0.519 161 K N 0.167 120.550 120.400 -0.029 0.000 2.482 161 K HA 0.227 4.542 4.320 -0.008 0.000 0.257 161 K C -1.207 175.374 176.600 -0.031 0.000 0.969 161 K CA -0.897 55.377 56.287 -0.022 0.000 0.842 161 K CB 1.961 34.449 32.500 -0.020 0.000 1.359 161 K HN -0.247 nan 8.250 nan 0.000 0.441 162 D N 1.408 121.794 120.400 -0.024 0.000 2.493 162 D HA 0.084 4.719 4.640 -0.008 0.000 0.240 162 D C 0.067 176.328 176.300 -0.064 0.000 1.142 162 D CA 0.919 54.904 54.000 -0.026 0.000 0.872 162 D CB 1.228 42.023 40.800 -0.009 0.000 1.173 162 D HN 0.409 nan 8.370 nan 0.000 0.467 163 T N -0.220 114.309 114.554 -0.042 0.000 2.627 163 T HA 0.559 4.904 4.350 -0.008 0.000 0.294 163 T C -1.524 173.193 174.700 0.028 0.000 1.230 163 T CA -0.494 61.580 62.100 -0.043 0.000 1.084 163 T CB 0.664 69.525 68.868 -0.012 0.000 1.693 163 T HN 0.154 nan 8.240 nan 0.000 0.465 164 V N 0.211 120.192 119.914 0.111 0.000 2.823 164 V HA 0.985 5.100 4.120 -0.008 0.000 0.312 164 V C -1.450 174.794 176.094 0.250 0.000 1.072 164 V CA -0.844 61.547 62.300 0.152 0.000 0.937 164 V CB 1.659 33.559 31.823 0.127 0.000 1.013 164 V HN 0.788 nan 8.190 nan 0.000 0.430 165 F N 3.000 122.912 119.950 -0.064 0.000 2.651 165 F HA 0.704 5.225 4.527 -0.009 0.000 0.329 165 F C -0.700 174.944 175.800 -0.260 0.000 1.186 165 F CA -0.437 57.431 58.000 -0.220 0.000 1.046 165 F CB 2.065 40.840 39.000 -0.374 0.000 1.296 165 F HN 0.795 nan 8.300 nan 0.000 0.497 166 N N 6.322 124.576 118.700 -0.743 0.000 2.926 166 N HA 0.273 5.008 4.740 -0.008 0.000 0.201 166 N C -3.257 171.941 175.510 -0.520 0.000 1.419 166 N CA -1.080 51.691 53.050 -0.464 0.000 0.838 166 N CB 1.536 39.929 38.487 -0.156 0.000 1.534 166 N HN 0.145 nan 8.380 nan 0.000 0.569 167 P HA 0.348 nan 4.420 nan 0.000 0.277 167 P C -0.381 176.669 177.300 -0.417 0.000 1.271 167 P CA -0.083 62.681 63.100 -0.561 0.000 0.795 167 P CB 1.512 32.858 31.700 -0.591 0.000 1.101 168 T N -1.982 112.443 114.554 -0.215 0.000 2.792 168 T HA 0.609 4.954 4.350 -0.008 0.000 0.303 168 T C -1.007 173.764 174.700 0.119 0.000 1.310 168 T CA -0.617 61.428 62.100 -0.091 0.000 1.007 168 T CB 0.856 69.692 68.868 -0.053 0.000 1.335 168 T HN 0.475 nan 8.240 nan 0.000 0.504 169 G N 0.784 109.716 108.800 0.220 0.000 2.335 169 G HA2 0.444 4.399 3.960 -0.008 0.000 0.316 169 G HA3 0.444 4.399 3.960 -0.008 0.000 0.316 169 G C -0.263 174.742 174.900 0.175 0.000 1.129 169 G CA -0.141 45.125 45.100 0.276 0.000 0.899 169 G HN 0.758 nan 8.290 nan 0.000 0.448 170 H N 3.141 122.241 119.070 0.049 0.000 2.539 170 H HA 0.218 4.769 4.556 -0.008 0.000 0.293 170 H C 0.485 175.760 175.328 -0.088 0.000 1.156 170 H CA -0.285 55.727 56.048 -0.059 0.000 1.012 170 H CB 0.580 30.278 29.762 -0.105 0.000 1.600 170 H HN 0.295 nan 8.280 nan 0.000 0.538 171 V N 1.606 121.523 119.914 0.005 0.000 2.843 171 V HA -0.002 4.113 4.120 -0.008 0.000 0.305 171 V C -0.755 175.175 176.094 -0.273 0.000 1.065 171 V CA 0.224 62.472 62.300 -0.086 0.000 1.116 171 V CB 0.463 32.189 31.823 -0.160 0.000 0.968 171 V HN 0.299 nan 8.190 nan 0.000 0.487 172 Y N 5.757 125.948 120.300 -0.182 0.000 2.335 172 Y HA 0.537 5.082 4.550 -0.008 0.000 0.338 172 Y C -0.098 175.645 175.900 -0.262 0.000 0.977 172 Y CA -0.319 57.696 58.100 -0.143 0.000 1.114 172 Y CB 1.566 39.994 38.460 -0.054 0.000 1.182 172 Y HN 0.570 nan 8.280 nan 0.000 0.463 173 F N 2.424 122.494 119.950 0.200 0.000 2.399 173 F HA 0.410 4.932 4.527 -0.008 0.000 0.328 173 F C 0.321 176.187 175.800 0.110 0.000 1.084 173 F CA -0.528 57.578 58.000 0.177 0.000 1.053 173 F CB 1.202 40.349 39.000 0.245 0.000 1.209 173 F HN 0.438 nan 8.300 nan 0.000 0.502 174 N N 3.099 122.007 118.700 0.347 0.000 2.969 174 N HA 0.133 4.868 4.740 -0.008 0.000 0.230 174 N C -0.110 175.590 175.510 0.317 0.000 1.397 174 N CA -0.076 53.134 53.050 0.267 0.000 0.762 174 N CB 0.557 39.102 38.487 0.096 0.000 1.495 174 N HN 0.620 nan 8.380 nan 0.000 0.583 175 L N 0.847 122.354 121.223 0.473 0.000 2.549 175 L HA -0.034 4.301 4.340 -0.008 0.000 0.230 175 L C 1.526 178.439 176.870 0.071 0.000 1.162 175 L CA 0.500 55.441 54.840 0.169 0.000 0.834 175 L CB -0.187 41.845 42.059 -0.046 0.000 0.947 175 L HN 0.370 nan 8.230 nan 0.000 0.452 176 N N 0.864 119.661 118.700 0.161 0.000 2.396 176 N HA -0.084 4.651 4.740 -0.008 0.000 0.180 176 N C 1.609 177.167 175.510 0.080 0.000 1.028 176 N CA 1.196 54.304 53.050 0.097 0.000 0.893 176 N CB 0.089 38.662 38.487 0.144 0.000 0.967 176 N HN 0.443 nan 8.380 nan 0.000 0.440 177 G N 0.952 109.818 108.800 0.110 0.000 2.143 177 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.248 177 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.248 177 G C -0.428 174.561 174.900 0.148 0.000 0.991 177 G CA 0.487 45.663 45.100 0.126 0.000 0.689 177 G HN 0.509 nan 8.290 nan 0.000 0.522 178 D N -1.275 119.193 120.400 0.113 0.000 2.891 178 D HA 0.617 5.252 4.640 -0.008 0.000 0.224 178 D C 0.903 177.233 176.300 0.050 0.000 1.321 178 D CA 0.396 54.459 54.000 0.103 0.000 0.929 178 D CB 0.920 41.773 40.800 0.088 0.000 1.551 178 D HN 0.529 nan 8.370 nan 0.000 0.574 179 A N 2.483 125.307 122.820 0.005 0.000 2.125 179 A HA -0.071 4.244 4.320 -0.008 0.000 0.219 179 A C 1.786 179.361 177.584 -0.015 0.000 1.156 179 A CA 1.696 53.682 52.037 -0.086 0.000 0.671 179 A CB -0.340 18.546 19.000 -0.189 0.000 0.794 179 A HN 0.577 nan 8.150 nan 0.000 0.459 180 S N -0.681 115.038 115.700 0.032 0.000 2.603 180 S HA 0.076 4.541 4.470 -0.008 0.000 0.220 180 S C 0.252 174.875 174.600 0.039 0.000 0.967 180 S CA 0.019 58.243 58.200 0.041 0.000 0.920 180 S CB -0.132 63.098 63.200 0.051 0.000 0.773 180 S HN 0.581 nan 8.310 nan 0.000 0.529 181 E N 2.087 122.313 120.200 0.043 0.000 2.145 181 E HA 0.400 4.745 4.350 -0.008 0.000 0.270 181 E C -0.610 176.029 176.600 0.065 0.000 0.906 181 E CA -0.439 55.997 56.400 0.060 0.000 0.761 181 E CB 1.670 31.416 29.700 0.076 0.000 1.116 181 E HN 0.294 nan 8.360 nan 0.000 0.408 182 S N 1.656 117.397 115.700 0.068 0.000 2.566 182 S HA -0.034 4.431 4.470 -0.008 0.000 0.280 182 S C 1.139 175.803 174.600 0.105 0.000 1.343 182 S CA -0.404 57.840 58.200 0.075 0.000 1.036 182 S CB 0.758 64.010 63.200 0.087 0.000 0.866 182 S HN 0.476 nan 8.310 nan 0.000 0.526 183 V N 2.390 122.327 119.914 0.039 0.000 3.623 183 V HA 0.151 4.266 4.120 -0.008 0.000 0.271 183 V C 1.819 177.943 176.094 0.050 0.000 1.248 183 V CA 1.088 63.286 62.300 -0.170 0.000 1.156 183 V CB -1.243 30.260 31.823 -0.532 0.000 0.870 183 V HN 0.985 nan 8.190 nan 0.000 0.453 184 E N 3.124 123.473 120.200 0.248 0.000 2.273 184 E HA -0.310 4.035 4.350 -0.008 0.000 0.198 184 E C 1.596 178.314 176.600 0.196 0.000 1.002 184 E CA 1.874 58.456 56.400 0.303 0.000 0.828 184 E CB -0.635 29.297 29.700 0.386 0.000 0.747 184 E HN 0.787 nan 8.360 nan 0.000 0.491 185 N N 0.659 119.502 118.700 0.237 0.000 2.463 185 N HA -0.078 4.657 4.740 -0.008 0.000 0.181 185 N C -0.113 175.535 175.510 0.231 0.000 1.078 185 N CA 0.420 53.590 53.050 0.199 0.000 0.902 185 N CB -0.411 38.170 38.487 0.158 0.000 0.970 185 N HN 0.207 nan 8.380 nan 0.000 0.451 186 H N -0.088 118.994 119.070 0.020 0.000 2.547 186 H HA 0.622 5.174 4.556 -0.008 0.000 0.362 186 H C 0.746 176.058 175.328 -0.027 0.000 1.181 186 H CA -0.562 55.483 56.048 -0.006 0.000 1.376 186 H CB 0.482 30.238 29.762 -0.010 0.000 1.488 186 H HN 0.214 nan 8.280 nan 0.000 0.583 187 G N 0.367 109.234 108.800 0.112 0.000 2.356 187 G HA2 0.478 4.433 3.960 -0.008 0.000 0.322 187 G HA3 0.478 4.433 3.960 -0.008 0.000 0.322 187 G C -1.247 173.659 174.900 0.009 0.000 1.125 187 G CA -0.456 44.673 45.100 0.048 0.000 0.885 187 G HN 0.488 nan 8.290 nan 0.000 0.467 188 L N 1.586 122.793 121.223 -0.027 0.000 2.386 188 L HA 0.775 5.110 4.340 -0.008 0.000 0.271 188 L C -0.335 176.511 176.870 -0.040 0.000 0.993 188 L CA -0.960 53.794 54.840 -0.144 0.000 0.819 188 L CB 2.071 43.819 42.059 -0.520 0.000 1.294 188 L HN 0.523 nan 8.230 nan 0.000 0.414 189 R N 4.283 124.740 120.500 -0.072 0.000 2.534 189 R HA 0.787 5.122 4.340 -0.008 0.000 0.301 189 R C -2.122 174.137 176.300 -0.068 0.000 0.961 189 R CA -0.838 55.254 56.100 -0.014 0.000 0.871 189 R CB 1.754 32.031 30.300 -0.039 0.000 1.170 189 R HN 0.721 nan 8.270 nan 0.000 0.446 190 L N 2.966 124.184 121.223 -0.008 0.000 2.516 190 L HA 0.466 4.801 4.340 -0.008 0.000 0.267 190 L C -0.967 175.906 176.870 0.005 0.000 0.957 190 L CA -0.017 54.795 54.840 -0.048 0.000 0.860 190 L CB 2.033 44.013 42.059 -0.132 0.000 1.265 190 L HN 0.739 nan 8.230 nan 0.000 0.403 191 A N 4.425 127.236 122.820 -0.016 0.000 3.029 191 A HA 0.739 5.054 4.320 -0.008 0.000 0.251 191 A C 0.294 177.907 177.584 0.049 0.000 1.749 191 A CA 0.500 52.540 52.037 0.006 0.000 1.386 191 A CB -1.087 17.899 19.000 -0.023 0.000 1.043 191 A HN 1.113 nan 8.150 nan 0.000 0.638 192 A N -0.579 122.296 122.820 0.092 0.000 2.427 192 A HA 0.645 4.960 4.320 -0.008 0.000 0.298 192 A C 0.504 178.184 177.584 0.161 0.000 1.036 192 A CA -0.248 51.882 52.037 0.155 0.000 0.701 192 A CB 1.050 20.211 19.000 0.268 0.000 1.250 192 A HN 0.345 nan 8.150 nan 0.000 0.412 193 S N 0.600 116.376 115.700 0.127 0.000 2.539 193 S HA 0.231 4.696 4.470 -0.008 0.000 0.221 193 S C 0.549 175.212 174.600 0.105 0.000 0.987 193 S CA 0.177 58.434 58.200 0.094 0.000 0.929 193 S CB 0.104 63.339 63.200 0.058 0.000 0.832 193 S HN 0.703 nan 8.310 nan 0.000 0.492 194 R N 0.434 121.022 120.500 0.148 0.000 2.808 194 R HA 0.690 5.025 4.340 -0.008 0.000 0.272 194 R C -1.024 175.395 176.300 0.198 0.000 0.995 194 R CA -0.768 55.425 56.100 0.156 0.000 0.917 194 R CB 1.730 32.097 30.300 0.111 0.000 1.217 194 R HN 0.309 nan 8.270 nan 0.000 0.471 195 F N -1.708 118.148 119.950 -0.158 0.000 2.664 195 F HA 0.791 5.313 4.527 -0.007 0.000 0.317 195 F C -1.356 174.329 175.800 -0.193 0.000 1.108 195 F CA -1.445 56.352 58.000 -0.339 0.000 0.957 195 F CB 1.446 39.935 39.000 -0.852 0.000 1.365 195 F HN 0.123 nan 8.300 nan 0.000 0.475 196 V N 3.270 122.822 119.914 -0.604 0.000 2.313 196 V HA 0.368 4.483 4.120 -0.008 0.000 0.278 196 V C -2.228 173.411 176.094 -0.757 0.000 1.017 196 V CA -1.846 60.126 62.300 -0.548 0.000 0.823 196 V CB 0.799 32.475 31.823 -0.245 0.000 1.010 196 V HN 0.526 nan 8.190 nan 0.000 0.443 197 P HA 0.284 nan 4.420 nan 0.000 0.274 197 P C -0.675 176.501 177.300 -0.206 0.000 1.231 197 P CA -0.172 62.600 63.100 -0.548 0.000 0.790 197 P CB 1.040 32.515 31.700 -0.374 0.000 0.951 198 L N 2.108 123.290 121.223 -0.068 0.000 2.343 198 L HA 0.340 4.675 4.340 -0.008 0.000 0.275 198 L C 2.059 178.905 176.870 -0.039 0.000 1.056 198 L CA -0.675 54.115 54.840 -0.083 0.000 0.804 198 L CB 1.041 43.031 42.059 -0.115 0.000 1.203 198 L HN 0.443 nan 8.230 nan 0.000 0.440 199 K N 0.733 121.105 120.400 -0.046 0.000 2.025 199 K HA -0.118 4.197 4.320 -0.008 0.000 0.207 199 K C -0.162 176.434 176.600 -0.007 0.000 1.049 199 K CA 1.882 58.153 56.287 -0.026 0.000 0.933 199 K CB 0.276 32.757 32.500 -0.031 0.000 0.714 199 K HN 0.940 nan 8.250 nan 0.000 0.438 200 D N -2.904 117.491 120.400 -0.008 0.000 3.182 200 D HA -0.104 4.531 4.640 -0.008 0.000 0.352 200 D C 0.278 176.580 176.300 0.003 0.000 1.421 200 D CA -0.545 53.459 54.000 0.006 0.000 0.912 200 D CB -0.137 40.665 40.800 0.005 0.000 1.461 200 D HN -0.098 nan 8.370 nan 0.000 0.548 201 Q N 0.043 119.850 119.800 0.012 0.000 2.439 201 Q HA -0.075 4.260 4.340 -0.008 0.000 0.211 201 Q C 1.316 177.316 176.000 -0.001 0.000 0.978 201 Q CA 2.310 58.121 55.803 0.014 0.000 0.897 201 Q CB -1.709 27.047 28.738 0.029 0.000 0.956 201 Q HN 0.698 nan 8.270 nan 0.000 0.483 202 T N -2.441 112.106 114.554 -0.012 0.000 3.055 202 T HA 0.061 4.406 4.350 -0.008 0.000 0.265 202 T C 0.185 174.857 174.700 -0.047 0.000 1.111 202 T CA 0.561 62.647 62.100 -0.024 0.000 1.118 202 T CB -0.177 68.678 68.868 -0.023 0.000 0.909 202 T HN 0.489 nan 8.240 nan 0.000 0.501 203 E N 0.494 120.661 120.200 -0.054 0.000 3.070 203 E HA -0.165 4.180 4.350 -0.008 0.000 0.285 203 E C 0.158 176.697 176.600 -0.101 0.000 0.972 203 E CA 0.558 56.905 56.400 -0.090 0.000 0.915 203 E CB -2.250 27.382 29.700 -0.114 0.000 1.466 203 E HN 0.914 nan 8.360 nan 0.000 0.432 204 I N -2.270 118.254 120.570 -0.076 0.000 2.886 204 I HA 0.366 4.531 4.170 -0.008 0.000 0.299 204 I C 1.159 177.228 176.117 -0.081 0.000 1.044 204 I CA -1.240 60.015 61.300 -0.075 0.000 1.310 204 I CB 0.608 38.575 38.000 -0.055 0.000 1.441 204 I HN -0.114 nan 8.210 nan 0.000 0.578 205 V N 1.896 121.762 119.914 -0.081 0.000 2.811 205 V HA 0.241 4.356 4.120 -0.008 0.000 0.302 205 V C 1.433 177.483 176.094 -0.074 0.000 1.063 205 V CA -0.297 61.949 62.300 -0.091 0.000 1.088 205 V CB 0.959 32.726 31.823 -0.094 0.000 0.982 205 V HN 0.989 nan 8.190 nan 0.000 0.485 206 R N 2.648 123.099 120.500 -0.083 0.000 2.092 206 R HA 0.148 4.483 4.340 -0.008 0.000 0.231 206 R C 1.623 177.890 176.300 -0.055 0.000 1.119 206 R CA 1.797 57.860 56.100 -0.063 0.000 0.970 206 R CB -0.277 29.981 30.300 -0.069 0.000 0.864 206 R HN 1.385 nan 8.270 nan 0.000 0.440 207 G N -0.179 108.583 108.800 -0.064 0.000 2.421 207 G HA2 -0.183 3.772 3.960 -0.008 0.000 0.188 207 G HA3 -0.183 3.772 3.960 -0.008 0.000 0.188 207 G C -0.635 174.235 174.900 -0.050 0.000 1.001 207 G CA 0.065 45.136 45.100 -0.048 0.000 0.693 207 G HN 0.536 nan 8.290 nan 0.000 0.479 208 D N 0.182 120.543 120.400 -0.066 0.000 2.467 208 D HA 0.678 5.313 4.640 -0.008 0.000 0.245 208 D C -0.229 176.017 176.300 -0.089 0.000 1.038 208 D CA -0.946 53.018 54.000 -0.060 0.000 1.038 208 D CB 1.629 42.404 40.800 -0.042 0.000 1.278 208 D HN 0.261 nan 8.370 nan 0.000 0.564 209 I N 0.204 120.738 120.570 -0.059 0.000 2.406 209 I HA 0.319 4.484 4.170 -0.008 0.000 0.290 209 I C -0.657 175.454 176.117 -0.009 0.000 0.999 209 I CA -1.119 60.149 61.300 -0.054 0.000 1.124 209 I CB 2.105 40.090 38.000 -0.025 0.000 1.289 209 I HN 0.055 nan 8.210 nan 0.000 0.441 210 V N 4.938 124.869 119.914 0.028 0.000 2.495 210 V HA 0.218 4.334 4.120 -0.008 0.000 0.298 210 V C -0.099 176.106 176.094 0.185 0.000 1.031 210 V CA -0.720 61.656 62.300 0.126 0.000 0.871 210 V CB 2.018 33.973 31.823 0.220 0.000 0.988 210 V HN 0.699 nan 8.190 nan 0.000 0.432 211 D N 3.803 124.266 120.400 0.104 0.000 2.417 211 D HA 0.084 4.719 4.640 -0.008 0.000 0.250 211 D C 0.512 176.837 176.300 0.041 0.000 1.166 211 D CA -0.220 53.823 54.000 0.071 0.000 0.881 211 D CB 1.534 42.357 40.800 0.039 0.000 1.164 211 D HN 0.502 nan 8.370 nan 0.000 0.467 212 I N 0.738 121.310 120.570 0.004 0.000 4.018 212 I HA 0.223 4.388 4.170 -0.008 0.000 0.337 212 I C 0.579 176.651 176.117 -0.075 0.000 1.327 212 I CA -0.727 60.516 61.300 -0.095 0.000 1.100 212 I CB -0.617 37.250 38.000 -0.221 0.000 1.025 212 I HN 0.077 nan 8.210 nan 0.000 0.396 213 K N 3.290 123.670 120.400 -0.034 0.000 2.491 213 K HA 0.010 4.325 4.320 -0.008 0.000 0.279 213 K C 0.201 176.766 176.600 -0.058 0.000 1.026 213 K CA 0.511 56.775 56.287 -0.038 0.000 1.070 213 K CB -0.198 32.291 32.500 -0.017 0.000 0.887 213 K HN 0.296 nan 8.250 nan 0.000 0.481 214 N N 1.081 119.735 118.700 -0.077 0.000 2.754 214 N HA -0.174 4.561 4.740 -0.008 0.000 0.248 214 N C -0.357 175.094 175.510 -0.098 0.000 1.093 214 N CA 1.550 54.549 53.050 -0.084 0.000 0.699 214 N CB -1.216 37.237 38.487 -0.058 0.000 1.016 214 N HN 0.849 nan 8.380 nan 0.000 0.552 215 T N -4.294 110.181 114.554 -0.132 0.000 2.883 215 T HA 0.399 4.744 4.350 -0.008 0.000 0.284 215 T C 0.646 175.228 174.700 -0.196 0.000 1.041 215 T CA -0.633 61.381 62.100 -0.144 0.000 1.007 215 T CB 1.653 70.428 68.868 -0.154 0.000 1.220 215 T HN -0.203 nan 8.240 nan 0.000 0.552 216 D N 0.053 120.343 120.400 -0.183 0.000 2.392 216 D HA 0.084 4.719 4.640 -0.008 0.000 0.228 216 D C 1.206 177.309 176.300 -0.329 0.000 1.003 216 D CA 0.580 54.447 54.000 -0.222 0.000 0.917 216 D CB -0.065 40.657 40.800 -0.131 0.000 0.890 216 D HN 0.421 nan 8.370 nan 0.000 0.532 217 L N 0.195 121.240 121.223 -0.296 0.000 2.769 217 L HA 0.140 4.475 4.340 -0.008 0.000 0.240 217 L C 0.385 177.115 176.870 -0.234 0.000 1.163 217 L CA -0.265 54.447 54.840 -0.213 0.000 0.962 217 L CB 0.523 42.475 42.059 -0.179 0.000 1.258 217 L HN -0.238 nan 8.230 nan 0.000 0.513 218 D N 0.039 120.202 120.400 -0.394 0.000 2.339 218 D HA 0.112 4.747 4.640 -0.008 0.000 0.241 218 D C -0.020 176.009 176.300 -0.452 0.000 1.183 218 D CA -0.081 53.761 54.000 -0.263 0.000 0.859 218 D CB 0.720 41.406 40.800 -0.191 0.000 1.067 218 D HN 0.003 nan 8.370 nan 0.000 0.484 219 F N 2.380 122.277 119.950 -0.088 0.000 2.735 219 F HA 0.300 4.822 4.527 -0.008 0.000 0.304 219 F C 1.941 177.689 175.800 -0.086 0.000 1.119 219 F CA -0.495 57.439 58.000 -0.110 0.000 1.280 219 F CB 0.401 39.302 39.000 -0.165 0.000 0.994 219 F HN 0.226 nan 8.300 nan 0.000 0.520 220 R N 0.312 120.837 120.500 0.042 0.000 2.159 220 R HA -0.106 4.229 4.340 -0.008 0.000 0.237 220 R C 0.230 176.535 176.300 0.008 0.000 1.131 220 R CA 1.151 57.265 56.100 0.023 0.000 0.982 220 R CB -0.136 30.167 30.300 0.005 0.000 0.868 220 R HN 0.357 nan 8.270 nan 0.000 0.453 221 Q N 0.149 119.945 119.800 -0.006 0.000 2.333 221 Q HA 0.158 4.493 4.340 -0.008 0.000 0.267 221 Q C -1.082 174.926 176.000 0.014 0.000 1.012 221 Q CA -0.554 55.242 55.803 -0.012 0.000 0.824 221 Q CB 2.204 30.922 28.738 -0.034 0.000 1.290 221 Q HN 0.082 nan 8.270 nan 0.000 0.449 222 E N 3.178 123.391 120.200 0.021 0.000 2.568 222 E HA -0.106 4.240 4.350 -0.008 0.000 0.262 222 E C -0.830 175.802 176.600 0.054 0.000 0.961 222 E CA 0.693 57.123 56.400 0.050 0.000 0.945 222 E CB 0.506 30.215 29.700 0.014 0.000 0.924 222 E HN 0.491 nan 8.360 nan 0.000 0.467 223 K N 3.128 123.607 120.400 0.132 0.000 2.556 223 K HA 0.221 4.536 4.320 -0.008 0.000 0.274 223 K C -1.161 175.534 176.600 0.159 0.000 0.966 223 K CA -0.899 55.445 56.287 0.096 0.000 0.865 223 K CB 1.213 33.688 32.500 -0.041 0.000 1.444 223 K HN 0.445 nan 8.250 nan 0.000 0.433 224 Q N 1.688 121.539 119.800 0.085 0.000 2.327 224 Q HA 0.188 4.523 4.340 -0.008 0.000 0.254 224 Q C 0.900 176.940 176.000 0.065 0.000 0.952 224 Q CA -0.196 55.650 55.803 0.071 0.000 0.884 224 Q CB 1.130 29.897 28.738 0.048 0.000 1.224 224 Q HN 0.650 nan 8.270 nan 0.000 0.422 225 L N 1.367 122.572 121.223 -0.029 0.000 2.079 225 L HA -0.280 4.055 4.340 -0.008 0.000 0.210 225 L C 2.301 178.981 176.870 -0.316 0.000 1.081 225 L CA 1.513 56.184 54.840 -0.281 0.000 0.752 225 L CB -0.508 41.262 42.059 -0.481 0.000 0.896 225 L HN 0.768 nan 8.230 nan 0.000 0.433 226 S N -0.363 115.321 115.700 -0.026 0.000 2.407 226 S HA -0.269 4.196 4.470 -0.008 0.000 0.235 226 S C 1.487 176.132 174.600 0.075 0.000 1.036 226 S CA 1.904 60.181 58.200 0.128 0.000 1.013 226 S CB -0.985 62.294 63.200 0.130 0.000 0.820 226 S HN 0.558 nan 8.310 nan 0.000 0.476 227 N N 2.454 121.156 118.700 0.003 0.000 2.025 227 N HA -0.061 4.674 4.740 -0.008 0.000 0.194 227 N C 2.144 177.643 175.510 -0.019 0.000 1.044 227 N CA 1.194 54.235 53.050 -0.016 0.000 0.851 227 N CB -0.525 37.918 38.487 -0.073 0.000 1.036 227 N HN 0.548 nan 8.380 nan 0.000 0.422 228 A N 1.028 123.809 122.820 -0.065 0.000 1.883 228 A HA -0.135 4.180 4.320 -0.008 0.000 0.217 228 A C 1.932 179.561 177.584 0.076 0.000 1.186 228 A CA 1.257 53.269 52.037 -0.041 0.000 0.624 228 A CB -1.129 17.853 19.000 -0.031 0.000 0.822 228 A HN 0.328 nan 8.150 nan 0.000 0.444 229 F N 0.060 120.040 119.950 0.049 0.000 2.269 229 F HA -0.157 4.365 4.527 -0.008 0.000 0.301 229 F C 1.683 177.543 175.800 0.100 0.000 1.082 229 F CA 0.685 58.727 58.000 0.070 0.000 1.360 229 F CB -0.044 38.994 39.000 0.065 0.000 1.041 229 F HN 0.267 nan 8.300 nan 0.000 0.512 230 N N -0.119 118.729 118.700 0.248 0.000 2.230 230 N HA -0.008 4.727 4.740 -0.008 0.000 0.202 230 N C 0.485 176.061 175.510 0.109 0.000 1.119 230 N CA 0.122 53.268 53.050 0.161 0.000 0.851 230 N CB 0.299 38.856 38.487 0.116 0.000 0.990 230 N HN 0.000 nan 8.380 nan 0.000 0.497 231 S N 1.687 117.450 115.700 0.106 0.000 2.593 231 S HA 0.058 4.523 4.470 -0.008 0.000 0.269 231 S C 1.168 175.813 174.600 0.074 0.000 1.334 231 S CA -0.358 57.879 58.200 0.061 0.000 1.015 231 S CB 0.648 63.869 63.200 0.034 0.000 0.912 231 S HN 0.395 nan 8.310 nan 0.000 0.541 232 N N 3.181 121.909 118.700 0.048 0.000 2.236 232 N HA 0.098 4.833 4.740 -0.008 0.000 0.196 232 N C 0.086 175.624 175.510 0.047 0.000 1.114 232 N CA -0.017 53.062 53.050 0.049 0.000 0.859 232 N CB -0.541 37.968 38.487 0.036 0.000 0.982 232 N HN 0.594 nan 8.380 nan 0.000 0.493 233 M N 1.277 120.900 119.600 0.038 0.000 2.240 233 M HA -0.079 4.396 4.480 -0.008 0.000 0.346 233 M C 1.443 177.785 176.300 0.069 0.000 1.236 233 M CA 0.227 55.548 55.300 0.036 0.000 0.986 233 M CB 0.613 33.218 32.600 0.008 0.000 1.786 233 M HN 0.292 nan 8.290 nan 0.000 0.457 234 E N 1.856 122.100 120.200 0.073 0.000 2.153 234 E HA -0.244 4.101 4.350 -0.008 0.000 0.194 234 E C 1.309 177.985 176.600 0.127 0.000 0.988 234 E CA 1.389 57.843 56.400 0.089 0.000 0.811 234 E CB -0.111 29.634 29.700 0.073 0.000 0.746 234 E HN 0.630 nan 8.360 nan 0.000 0.466 235 Q N 0.441 120.333 119.800 0.154 0.000 2.124 235 Q HA -0.069 4.266 4.340 -0.008 0.000 0.202 235 Q C 2.435 178.590 176.000 0.259 0.000 0.977 235 Q CA 1.509 57.452 55.803 0.234 0.000 0.850 235 Q CB -0.205 28.713 28.738 0.300 0.000 0.901 235 Q HN 0.363 nan 8.270 nan 0.000 0.429 236 V N 0.989 121.014 119.914 0.186 0.000 2.358 236 V HA -0.238 3.877 4.120 -0.008 0.000 0.246 236 V C 2.305 178.528 176.094 0.214 0.000 1.047 236 V CA 1.583 64.013 62.300 0.217 0.000 1.035 236 V CB -0.427 31.500 31.823 0.172 0.000 0.658 236 V HN 0.372 nan 8.190 nan 0.000 0.452 237 Q N -0.843 119.055 119.800 0.163 0.000 2.167 237 Q HA -0.194 4.141 4.340 -0.008 0.000 0.202 237 Q C 2.247 178.329 176.000 0.136 0.000 0.970 237 Q CA 1.437 57.322 55.803 0.136 0.000 0.855 237 Q CB -0.234 28.564 28.738 0.100 0.000 0.911 237 Q HN 0.532 nan 8.270 nan 0.000 0.438 238 L N 0.384 121.697 121.223 0.150 0.000 2.012 238 L HA -0.156 4.179 4.340 -0.008 0.000 0.210 238 L C 2.030 178.984 176.870 0.140 0.000 1.073 238 L CA 1.794 56.715 54.840 0.134 0.000 0.748 238 L CB -0.354 41.792 42.059 0.144 0.000 0.891 238 L HN 0.200 nan 8.230 nan 0.000 0.431 239 V N -4.711 115.317 119.914 0.191 0.000 3.660 239 V HA 0.244 4.359 4.120 -0.008 0.000 0.276 239 V C 0.895 177.124 176.094 0.224 0.000 1.317 239 V CA 0.237 62.653 62.300 0.193 0.000 1.097 239 V CB -0.730 31.215 31.823 0.204 0.000 0.863 239 V HN 0.554 nan 8.190 nan 0.000 0.438 240 K N 0.654 121.193 120.400 0.232 0.000 3.161 240 K HA -0.060 4.256 4.320 -0.008 0.000 0.270 240 K C 0.487 177.321 176.600 0.390 0.000 1.115 240 K CA 0.389 56.838 56.287 0.269 0.000 0.789 240 K CB -1.924 30.708 32.500 0.219 0.000 1.256 240 K HN 1.254 nan 8.250 nan 0.000 0.492 241 G N -0.386 108.638 108.800 0.373 0.000 2.470 241 G HA2 0.270 4.225 3.960 -0.008 0.000 0.145 241 G HA3 0.270 4.225 3.960 -0.008 0.000 0.145 241 G C -1.515 173.616 174.900 0.386 0.000 1.223 241 G CA -0.625 44.714 45.100 0.399 0.000 1.058 241 G HN 0.091 nan 8.290 nan 0.000 0.469 242 I N 0.793 121.570 120.570 0.345 0.000 2.545 242 I HA 0.634 4.799 4.170 -0.008 0.000 0.292 242 I C -1.298 175.083 176.117 0.438 0.000 1.040 242 I CA -0.458 61.103 61.300 0.434 0.000 1.068 242 I CB 2.394 40.587 38.000 0.322 0.000 1.251 242 I HN 0.410 nan 8.210 nan 0.000 0.424 243 D N 3.937 124.648 120.400 0.518 0.000 3.449 243 D HA 0.295 4.930 4.640 -0.008 0.000 0.262 243 D C -1.166 175.024 176.300 -0.182 0.000 1.343 243 D CA -0.327 53.812 54.000 0.232 0.000 0.787 243 D CB 0.250 41.170 40.800 0.199 0.000 1.412 243 D HN 0.551 nan 8.370 nan 0.000 0.652 244 H N -0.737 118.471 119.070 0.231 0.000 3.012 244 H HA 0.538 5.089 4.556 -0.008 0.000 0.367 244 H C -2.525 172.895 175.328 0.153 0.000 1.211 244 H CA -1.530 54.593 56.048 0.125 0.000 1.139 244 H CB 2.158 32.008 29.762 0.147 0.000 1.838 244 H HN -0.066 nan 8.280 nan 0.000 0.550 245 P HA 0.180 nan 4.420 nan 0.000 0.286 245 P C -1.048 176.283 177.300 0.051 0.000 1.269 245 P CA -0.155 63.024 63.100 0.131 0.000 0.787 245 P CB 0.433 32.153 31.700 0.032 0.000 0.920 246 F N 2.253 122.305 119.950 0.170 0.000 2.443 246 F HA 0.389 4.911 4.527 -0.008 0.000 0.335 246 F C 0.420 176.294 175.800 0.123 0.000 1.104 246 F CA -0.703 57.408 58.000 0.185 0.000 1.013 246 F CB 1.127 40.219 39.000 0.154 0.000 1.136 246 F HN 0.000 nan 8.300 nan 0.000 0.470 247 L N 4.968 126.328 121.223 0.229 0.000 2.260 247 L HA 0.378 4.713 4.340 -0.008 0.000 0.289 247 L C -0.361 176.599 176.870 0.149 0.000 1.057 247 L CA -0.581 54.350 54.840 0.152 0.000 0.811 247 L CB 0.443 42.557 42.059 0.092 0.000 1.184 247 L HN 0.430 nan 8.230 nan 0.000 0.429 248 L N 3.172 124.466 121.223 0.118 0.000 2.453 248 L HA 0.031 4.366 4.340 -0.008 0.000 0.272 248 L C 1.026 177.935 176.870 0.066 0.000 1.182 248 L CA -0.241 54.651 54.840 0.086 0.000 0.858 248 L CB 0.567 42.661 42.059 0.057 0.000 1.120 248 L HN 0.635 nan 8.230 nan 0.000 0.474 249 D N 1.240 121.674 120.400 0.056 0.000 2.144 249 D HA -0.077 4.558 4.640 -0.008 0.000 0.200 249 D C 0.320 176.638 176.300 0.031 0.000 0.978 249 D CA 1.469 55.494 54.000 0.043 0.000 0.833 249 D CB 0.206 41.029 40.800 0.037 0.000 0.961 249 D HN 0.561 nan 8.370 nan 0.000 0.470 250 Q N 0.283 120.098 119.800 0.025 0.000 2.310 250 Q HA 0.417 4.753 4.340 -0.008 0.000 0.270 250 Q C -0.599 175.413 176.000 0.021 0.000 1.025 250 Q CA -0.368 55.448 55.803 0.021 0.000 0.772 250 Q CB 2.862 31.610 28.738 0.017 0.000 1.253 250 Q HN 0.000 nan 8.270 nan 0.000 0.450 251 L N 1.548 122.785 121.223 0.022 0.000 2.418 251 L HA 0.815 5.150 4.340 -0.008 0.000 0.265 251 L C 0.583 177.467 176.870 0.024 0.000 1.143 251 L CA -0.113 54.740 54.840 0.022 0.000 0.809 251 L CB 0.827 42.898 42.059 0.020 0.000 1.124 251 L HN 0.896 nan 8.230 nan 0.000 0.456 252 G N 1.326 110.143 108.800 0.028 0.000 2.351 252 G HA2 -0.000 3.955 3.960 -0.008 0.000 0.472 252 G HA3 -0.000 3.955 3.960 -0.008 0.000 0.472 252 G C -0.422 174.514 174.900 0.059 0.000 1.570 252 G CA -0.830 44.290 45.100 0.035 0.000 0.921 252 G HN 0.408 nan 8.290 nan 0.000 0.674 253 L N 1.140 122.398 121.223 0.058 0.000 2.275 253 L HA 0.131 4.466 4.340 -0.008 0.000 0.215 253 L C 2.395 179.349 176.870 0.141 0.000 1.119 253 L CA 2.621 57.513 54.840 0.087 0.000 0.790 253 L CB -0.314 41.765 42.059 0.033 0.000 0.919 253 L HN 0.761 nan 8.230 nan 0.000 0.443 254 D N -1.672 118.791 120.400 0.104 0.000 2.355 254 D HA -0.089 4.546 4.640 -0.008 0.000 0.218 254 D C 0.927 177.370 176.300 0.238 0.000 1.004 254 D CA 0.275 54.339 54.000 0.107 0.000 0.880 254 D CB -0.234 40.592 40.800 0.043 0.000 0.911 254 D HN 0.117 nan 8.370 nan 0.000 0.528 255 K N 1.269 121.808 120.400 0.232 0.000 2.183 255 K HA 0.082 4.397 4.320 -0.008 0.000 0.274 255 K C -0.401 176.227 176.600 0.047 0.000 1.009 255 K CA -0.455 55.923 56.287 0.152 0.000 0.888 255 K CB 1.208 33.740 32.500 0.054 0.000 1.078 255 K HN 0.068 nan 8.250 nan 0.000 0.459 256 E N 4.082 124.223 120.200 -0.097 0.000 2.265 256 E HA -0.049 4.296 4.350 -0.008 0.000 0.272 256 E C 0.288 176.637 176.600 -0.420 0.000 1.067 256 E CA 0.001 56.004 56.400 -0.662 0.000 0.900 256 E CB 0.755 30.203 29.700 -0.421 0.000 1.017 256 E HN 0.480 nan 8.360 nan 0.000 0.431 257 Q N 2.439 121.950 119.800 -0.481 0.000 2.302 257 Q HA 0.172 4.507 4.340 -0.008 0.000 0.202 257 Q C 0.025 175.885 176.000 -0.234 0.000 0.936 257 Q CA 0.700 56.347 55.803 -0.261 0.000 0.886 257 Q CB 0.936 29.564 28.738 -0.183 0.000 0.986 257 Q HN 0.545 nan 8.270 nan 0.000 0.487 258 A N 0.471 123.086 122.820 -0.342 0.000 2.612 258 A HA 0.721 5.036 4.320 -0.008 0.000 0.293 258 A C -1.340 176.013 177.584 -0.385 0.000 1.075 258 A CA -0.680 51.172 52.037 -0.309 0.000 0.680 258 A CB 1.895 20.709 19.000 -0.311 0.000 1.279 258 A HN 0.065 nan 8.150 nan 0.000 0.411 259 R N 0.836 121.152 120.500 -0.306 0.000 2.522 259 R HA 0.570 4.905 4.340 -0.008 0.000 0.283 259 R C -2.430 173.743 176.300 -0.212 0.000 1.074 259 R CA -0.626 55.311 56.100 -0.271 0.000 0.925 259 R CB 1.546 31.734 30.300 -0.187 0.000 1.205 259 R HN 0.782 nan 8.270 nan 0.000 0.436 260 L N 3.084 124.173 121.223 -0.224 0.000 2.313 260 L HA 0.590 4.926 4.340 -0.008 0.000 0.283 260 L C -1.266 175.565 176.870 -0.065 0.000 1.013 260 L CA 0.207 54.992 54.840 -0.091 0.000 0.816 260 L CB 2.186 44.203 42.059 -0.070 0.000 1.236 260 L HN 0.643 nan 8.230 nan 0.000 0.419 261 T N 5.542 120.085 114.554 -0.018 0.000 2.893 261 T HA 0.691 5.036 4.350 -0.008 0.000 0.293 261 T C -1.611 173.031 174.700 -0.096 0.000 1.027 261 T CA -0.379 61.689 62.100 -0.053 0.000 0.988 261 T CB 1.673 70.510 68.868 -0.051 0.000 1.043 261 T HN 0.495 nan 8.240 nan 0.000 0.461 262 L N 3.656 124.781 121.223 -0.164 0.000 2.541 262 L HA 0.451 4.786 4.340 -0.008 0.000 0.266 262 L C -0.371 176.410 176.870 -0.149 0.000 0.966 262 L CA 0.168 54.861 54.840 -0.245 0.000 0.871 262 L CB 0.550 42.304 42.059 -0.508 0.000 1.232 262 L HN 0.732 nan 8.230 nan 0.000 0.408 263 D N 1.861 122.202 120.400 -0.100 0.000 3.685 263 D HA -0.286 4.349 4.640 -0.008 0.000 0.152 263 D C 0.177 176.443 176.300 -0.056 0.000 0.966 263 D CA 1.693 55.652 54.000 -0.068 0.000 1.085 263 D CB -0.176 40.586 40.800 -0.063 0.000 0.521 263 D HN 0.700 nan 8.370 nan 0.000 0.543 264 D N 0.681 121.051 120.400 -0.049 0.000 2.347 264 D HA 0.007 4.642 4.640 -0.008 0.000 0.213 264 D C 0.344 176.625 176.300 -0.031 0.000 0.985 264 D CA 0.819 54.798 54.000 -0.035 0.000 0.879 264 D CB 0.021 40.805 40.800 -0.027 0.000 0.919 264 D HN 0.157 nan 8.370 nan 0.000 0.526 265 T N 0.793 115.316 114.554 -0.052 0.000 2.767 265 T HA 0.350 4.695 4.350 -0.008 0.000 0.288 265 T C 0.222 174.888 174.700 -0.056 0.000 0.963 265 T CA -0.498 61.569 62.100 -0.055 0.000 1.019 265 T CB 1.643 70.461 68.868 -0.084 0.000 0.923 265 T HN -0.016 nan 8.240 nan 0.000 0.468 266 S N 3.380 119.071 115.700 -0.015 0.000 2.569 266 S HA 0.774 5.239 4.470 -0.008 0.000 0.280 266 S C -1.218 173.398 174.600 0.027 0.000 1.111 266 S CA -0.969 57.225 58.200 -0.012 0.000 0.887 266 S CB 1.192 64.383 63.200 -0.014 0.000 1.095 266 S HN 0.426 nan 8.310 nan 0.000 0.476 267 I N 2.635 123.168 120.570 -0.063 0.000 2.436 267 I HA 0.455 4.620 4.170 -0.008 0.000 0.289 267 I C -0.203 175.851 176.117 -0.104 0.000 1.010 267 I CA -0.463 60.787 61.300 -0.083 0.000 1.098 267 I CB 1.465 39.248 38.000 -0.362 0.000 1.266 267 I HN 0.712 nan 8.210 nan 0.000 0.434 268 S N 4.889 120.621 115.700 0.053 0.000 2.475 268 S HA 0.684 5.149 4.470 -0.008 0.000 0.298 268 S C -0.173 174.320 174.600 -0.177 0.000 1.119 268 S CA -0.615 57.531 58.200 -0.090 0.000 1.085 268 S CB 2.440 65.683 63.200 0.073 0.000 1.028 268 S HN 0.315 nan 8.310 nan 0.000 0.489 269 V N 3.815 123.432 119.914 -0.496 0.000 2.417 269 V HA 0.567 4.682 4.120 -0.008 0.000 0.291 269 V C -1.114 174.550 176.094 -0.717 0.000 1.024 269 V CA -0.482 61.506 62.300 -0.520 0.000 0.861 269 V CB 0.653 32.154 31.823 -0.537 0.000 0.985 269 V HN 0.771 nan 8.190 nan 0.000 0.436 270 F N 2.258 122.059 119.950 -0.249 0.000 2.532 270 F HA 0.807 5.329 4.527 -0.008 0.000 0.321 270 F C 0.291 175.984 175.800 -0.179 0.000 1.089 270 F CA -0.429 57.474 58.000 -0.161 0.000 0.926 270 F CB 2.468 41.402 39.000 -0.110 0.000 1.168 270 F HN 0.485 nan 8.300 nan 0.000 0.459 271 T N -0.089 114.497 114.554 0.055 0.000 2.786 271 T HA 0.255 4.601 4.350 -0.008 0.000 0.316 271 T C -0.981 173.736 174.700 0.028 0.000 1.503 271 T CA -0.667 61.439 62.100 0.011 0.000 1.019 271 T CB 1.259 70.106 68.868 -0.035 0.000 1.415 271 T HN 0.682 nan 8.240 nan 0.000 0.496 272 D N 0.994 121.407 120.400 0.021 0.000 2.363 272 D HA 0.170 4.805 4.640 -0.008 0.000 0.214 272 D C 0.366 176.667 176.300 0.002 0.000 1.093 272 D CA -0.088 53.920 54.000 0.014 0.000 0.837 272 D CB 0.308 41.114 40.800 0.010 0.000 0.948 272 D HN 0.272 nan 8.370 nan 0.000 0.507 273 Q N 0.849 120.650 119.800 0.003 0.000 2.260 273 Q HA 0.258 4.593 4.340 -0.008 0.000 0.238 273 Q C -1.669 174.341 176.000 0.018 0.000 0.948 273 Q CA -1.654 54.152 55.803 0.004 0.000 0.895 273 Q CB 1.359 30.098 28.738 0.001 0.000 1.218 273 Q HN 0.053 nan 8.270 nan 0.000 0.470 274 P HA 0.002 nan 4.420 nan 0.000 0.245 274 P C 0.013 177.346 177.300 0.055 0.000 1.203 274 P CA 0.556 63.678 63.100 0.036 0.000 0.792 274 P CB 0.654 32.374 31.700 0.033 0.000 0.997 275 S N -0.663 115.073 115.700 0.060 0.000 2.618 275 S HA 0.674 5.140 4.470 -0.008 0.000 0.277 275 S C -1.147 173.518 174.600 0.109 0.000 1.138 275 S CA -0.831 57.425 58.200 0.093 0.000 0.844 275 S CB 1.435 64.687 63.200 0.087 0.000 1.127 275 S HN -0.130 nan 8.310 nan 0.000 0.474 276 I N 2.097 122.768 120.570 0.169 0.000 2.468 276 I HA 0.375 4.540 4.170 -0.008 0.000 0.285 276 I C -1.033 175.225 176.117 0.234 0.000 1.039 276 I CA -1.021 60.389 61.300 0.184 0.000 1.074 276 I CB 2.161 40.280 38.000 0.199 0.000 1.228 276 I HN 0.464 nan 8.210 nan 0.000 0.436 277 V N 7.319 127.329 119.914 0.160 0.000 2.432 277 V HA 0.342 4.458 4.120 -0.008 0.000 0.271 277 V C 0.261 176.419 176.094 0.107 0.000 1.046 277 V CA -0.174 62.222 62.300 0.161 0.000 0.945 277 V CB 1.217 33.088 31.823 0.080 0.000 0.992 277 V HN 0.466 nan 8.190 nan 0.000 0.471 278 I N 6.215 126.898 120.570 0.188 0.000 2.328 278 I HA 0.391 4.556 4.170 -0.008 0.000 0.287 278 I C -0.792 175.413 176.117 0.148 0.000 1.012 278 I CA -0.275 61.033 61.300 0.014 0.000 1.195 278 I CB 1.122 39.064 38.000 -0.097 0.000 1.350 278 I HN 0.535 nan 8.210 nan 0.000 0.464 279 F N 5.971 125.846 119.950 -0.126 0.000 2.493 279 F HA 0.375 4.898 4.527 -0.007 0.000 0.329 279 F C 0.673 176.447 175.800 -0.043 0.000 1.126 279 F CA -0.960 57.012 58.000 -0.047 0.000 0.937 279 F CB 1.721 40.698 39.000 -0.039 0.000 1.146 279 F HN 0.404 nan 8.300 nan 0.000 0.442 280 T N 3.227 117.489 114.554 -0.486 0.000 3.240 280 T HA 0.499 4.844 4.350 -0.008 0.000 0.248 280 T C 0.645 174.908 174.700 -0.728 0.000 0.929 280 T CA -0.016 61.805 62.100 -0.465 0.000 0.939 280 T CB -0.632 68.153 68.868 -0.139 0.000 1.114 280 T HN 1.647 nan 8.240 nan 0.000 0.558 281 A N 1.735 123.726 122.820 -1.382 0.000 2.466 281 A HA -0.173 4.142 4.320 -0.008 0.000 0.295 281 A C 0.661 177.626 177.584 -1.033 0.000 1.465 281 A CA 0.254 51.566 52.037 -1.209 0.000 0.744 281 A CB -2.280 16.498 19.000 -0.371 0.000 1.098 281 A HN 0.693 nan 8.150 nan 0.000 0.402 282 N N 0.348 118.420 118.700 -1.047 0.000 3.111 282 N HA 0.262 4.998 4.740 -0.008 0.000 0.302 282 N C 0.203 175.621 175.510 -0.153 0.000 1.317 282 N CA 0.209 52.961 53.050 -0.497 0.000 1.151 282 N CB -0.532 37.918 38.487 -0.062 0.000 1.456 282 N HN 0.673 nan 8.380 nan 0.000 0.547 283 F N -0.106 119.951 119.950 0.178 0.000 2.773 283 F HA 0.170 4.692 4.527 -0.009 0.000 0.304 283 F C 2.039 177.947 175.800 0.180 0.000 1.129 283 F CA -0.195 57.926 58.000 0.203 0.000 1.378 283 F CB -0.221 38.865 39.000 0.143 0.000 1.095 283 F HN 0.232 nan 8.300 nan 0.000 0.565 284 G N 1.008 110.042 108.800 0.390 0.000 2.622 284 G HA2 -0.392 3.563 3.960 -0.008 0.000 0.307 284 G HA3 -0.392 3.563 3.960 -0.008 0.000 0.307 284 G C 0.632 175.571 174.900 0.066 0.000 1.226 284 G CA 0.724 45.834 45.100 0.017 0.000 0.997 284 G HN 0.281 nan 8.290 nan 0.000 0.551 285 D N 0.838 121.259 120.400 0.034 0.000 2.340 285 D HA 0.210 4.846 4.640 -0.008 0.000 0.220 285 D C 2.430 178.765 176.300 0.058 0.000 1.039 285 D CA 0.155 54.175 54.000 0.032 0.000 0.866 285 D CB 0.042 40.845 40.800 0.005 0.000 0.913 285 D HN 0.349 nan 8.370 nan 0.000 0.523 286 L N 0.682 121.966 121.223 0.101 0.000 2.010 286 L HA -0.249 4.086 4.340 -0.008 0.000 0.219 286 L C 1.364 178.258 176.870 0.040 0.000 1.077 286 L CA 1.939 56.824 54.840 0.074 0.000 0.773 286 L CB -0.536 41.582 42.059 0.100 0.000 0.892 286 L HN 0.321 nan 8.230 nan 0.000 0.436 287 G N -0.127 108.710 108.800 0.062 0.000 2.221 287 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.265 287 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.265 287 G C 0.290 175.208 174.900 0.029 0.000 1.041 287 G CA 0.517 45.645 45.100 0.046 0.000 0.807 287 G HN 0.401 nan 8.290 nan 0.000 0.502 288 T N 0.308 114.875 114.554 0.021 0.000 2.946 288 T HA 0.292 4.638 4.350 -0.008 0.000 0.312 288 T C 1.018 175.743 174.700 0.041 0.000 1.066 288 T CA 0.294 62.386 62.100 -0.014 0.000 1.138 288 T CB 0.741 69.600 68.868 -0.016 0.000 1.014 288 T HN 0.346 nan 8.240 nan 0.000 0.544 289 L N 3.694 124.873 121.223 -0.073 0.000 2.264 289 L HA 0.383 4.718 4.340 -0.008 0.000 0.289 289 L C -0.862 175.931 176.870 -0.128 0.000 1.044 289 L CA -0.625 54.194 54.840 -0.036 0.000 0.807 289 L CB 0.454 42.469 42.059 -0.073 0.000 1.192 289 L HN 0.661 nan 8.230 nan 0.000 0.425 290 Y N 2.865 123.142 120.300 -0.039 0.000 2.345 290 Y HA 0.323 4.868 4.550 -0.008 0.000 0.331 290 Y C 0.122 175.910 175.900 -0.187 0.000 0.959 290 Y CA -0.790 57.178 58.100 -0.220 0.000 1.204 290 Y CB 0.586 38.829 38.460 -0.361 0.000 1.135 290 Y HN 0.514 nan 8.280 nan 0.000 0.477 291 H N 2.673 121.826 119.070 0.140 0.000 2.826 291 H HA -0.181 4.370 4.556 -0.008 0.000 0.306 291 H C 0.372 175.749 175.328 0.082 0.000 1.235 291 H CA 0.872 56.980 56.048 0.100 0.000 1.150 291 H CB -1.243 28.584 29.762 0.108 0.000 1.409 291 H HN 0.876 nan 8.280 nan 0.000 0.420 292 E N -2.345 117.927 120.200 0.121 0.000 3.916 292 E HA -0.188 4.157 4.350 -0.008 0.000 0.331 292 E C 0.139 176.790 176.600 0.085 0.000 0.729 292 E CA 1.150 57.598 56.400 0.080 0.000 1.222 292 E CB -0.684 29.063 29.700 0.079 0.000 1.633 292 E HN 0.618 nan 8.360 nan 0.000 0.437 293 K N 1.277 121.749 120.400 0.120 0.000 2.211 293 K HA 0.340 4.655 4.320 -0.008 0.000 0.275 293 K C 0.331 176.998 176.600 0.112 0.000 1.024 293 K CA -0.529 55.825 56.287 0.111 0.000 0.887 293 K CB 1.586 34.161 32.500 0.125 0.000 1.084 293 K HN -0.082 nan 8.250 nan 0.000 0.463 294 K N 2.958 123.405 120.400 0.079 0.000 2.378 294 K HA -0.045 4.270 4.320 -0.008 0.000 0.288 294 K C 0.077 176.728 176.600 0.086 0.000 1.057 294 K CA 0.074 56.405 56.287 0.073 0.000 0.971 294 K CB 0.474 33.002 32.500 0.046 0.000 0.975 294 K HN 0.422 nan 8.250 nan 0.000 0.475 295 Q N 3.231 123.103 119.800 0.120 0.000 2.337 295 Q HA 0.099 4.434 4.340 -0.008 0.000 0.270 295 Q C -0.435 175.610 176.000 0.074 0.000 1.002 295 Q CA -0.569 55.289 55.803 0.091 0.000 0.888 295 Q CB 0.815 29.631 28.738 0.129 0.000 1.222 295 Q HN 0.498 nan 8.270 nan 0.000 0.400 296 V N 1.594 121.536 119.914 0.046 0.000 2.716 296 V HA 0.309 4.424 4.120 -0.008 0.000 0.304 296 V C -0.231 175.894 176.094 0.051 0.000 1.053 296 V CA -0.900 61.430 62.300 0.050 0.000 0.984 296 V CB 1.281 33.122 31.823 0.030 0.000 1.021 296 V HN 0.933 nan 8.190 nan 0.000 0.467 297 H N 3.048 122.069 119.070 -0.082 0.000 3.094 297 H HA 0.127 4.678 4.556 -0.008 0.000 0.320 297 H C 0.737 175.913 175.328 -0.254 0.000 1.000 297 H CA 1.880 57.801 56.048 -0.212 0.000 1.413 297 H CB -0.583 28.970 29.762 -0.349 0.000 1.405 297 H HN 1.040 nan 8.280 nan 0.000 0.586 298 H N 0.560 119.251 119.070 -0.631 0.000 3.257 298 H HA -0.149 4.402 4.556 -0.008 0.000 0.222 298 H C 1.325 176.493 175.328 -0.266 0.000 1.143 298 H CA 0.170 55.885 56.048 -0.556 0.000 1.152 298 H CB -1.315 27.990 29.762 -0.762 0.000 1.188 298 H HN 0.820 nan 8.280 nan 0.000 0.315 299 G N 0.721 109.469 108.800 -0.086 0.000 3.279 299 G HA2 0.447 4.402 3.960 -0.008 0.000 0.230 299 G HA3 0.447 4.402 3.960 -0.008 0.000 0.230 299 G C 0.668 175.490 174.900 -0.130 0.000 1.230 299 G CA 0.623 45.674 45.100 -0.081 0.000 0.891 299 G HN 0.634 nan 8.290 nan 0.000 0.518 300 G N -0.866 107.866 108.800 -0.114 0.000 2.387 300 G HA2 0.458 4.413 3.960 -0.008 0.000 0.294 300 G HA3 0.458 4.413 3.960 -0.008 0.000 0.294 300 G C -1.930 172.984 174.900 0.024 0.000 1.509 300 G CA -0.698 44.382 45.100 -0.034 0.000 0.806 300 G HN 0.504 nan 8.290 nan 0.000 0.546 301 I N 0.642 121.277 120.570 0.107 0.000 2.692 301 I HA 0.693 4.858 4.170 -0.008 0.000 0.293 301 I C 0.057 176.094 176.117 -0.133 0.000 1.200 301 I CA -0.594 60.657 61.300 -0.082 0.000 1.036 301 I CB 2.424 40.284 38.000 -0.234 0.000 1.258 301 I HN 0.901 nan 8.210 nan 0.000 0.421 302 T N 2.642 116.985 114.554 -0.352 0.000 2.944 302 T HA 0.614 4.960 4.350 -0.008 0.000 0.284 302 T C -0.724 173.610 174.700 -0.610 0.000 1.010 302 T CA -0.373 61.485 62.100 -0.403 0.000 1.025 302 T CB 1.361 69.920 68.868 -0.516 0.000 1.079 302 T HN 0.337 nan 8.240 nan 0.000 0.516 303 F N 0.758 120.769 119.950 0.103 0.000 2.660 303 F HA 0.337 4.859 4.527 -0.008 0.000 0.352 303 F C 0.289 176.171 175.800 0.137 0.000 1.257 303 F CA -0.890 57.205 58.000 0.159 0.000 1.200 303 F CB 1.233 40.430 39.000 0.329 0.000 1.473 303 F HN 0.501 nan 8.300 nan 0.000 0.561 304 Q N 1.865 121.731 119.800 0.110 0.000 2.389 304 Q HA 0.321 4.656 4.340 -0.008 0.000 0.244 304 Q C -0.608 175.452 176.000 0.100 0.000 1.056 304 Q CA -0.397 55.449 55.803 0.071 0.000 0.908 304 Q CB 0.882 29.595 28.738 -0.042 0.000 1.273 304 Q HN 0.472 nan 8.270 nan 0.000 0.471 305 C N 4.178 123.546 119.300 0.112 0.000 2.415 305 C HA 0.404 4.860 4.460 -0.008 0.000 0.369 305 C C 0.317 175.313 174.990 0.009 0.000 1.279 305 C CA -0.243 58.813 59.018 0.063 0.000 1.886 305 C CB -0.998 26.764 27.740 0.035 0.000 2.468 305 C HN 0.924 nan 8.230 nan 0.000 0.553 306 Q N 1.261 121.066 119.800 0.009 0.000 2.944 306 Q HA 0.493 4.828 4.340 -0.008 0.000 0.328 306 Q C -1.865 174.140 176.000 0.008 0.000 0.810 306 Q CA -0.878 54.914 55.803 -0.019 0.000 0.847 306 Q CB 0.653 29.366 28.738 -0.042 0.000 1.408 306 Q HN 0.265 nan 8.270 nan 0.000 0.484 307 V N 1.780 121.698 119.914 0.007 0.000 2.583 307 V HA 0.241 4.356 4.120 -0.008 0.000 0.287 307 V C 0.366 176.469 176.094 0.014 0.000 1.051 307 V CA 0.098 62.410 62.300 0.020 0.000 1.010 307 V CB 1.392 33.232 31.823 0.029 0.000 0.988 307 V HN 0.726 nan 8.190 nan 0.000 0.478 308 S N 6.779 122.491 115.700 0.019 0.000 2.558 308 S HA 0.102 4.567 4.470 -0.008 0.000 0.293 308 S C -2.038 172.559 174.600 -0.005 0.000 1.292 308 S CA -0.742 57.465 58.200 0.011 0.000 1.063 308 S CB 0.406 63.611 63.200 0.007 0.000 0.831 308 S HN 0.616 nan 8.310 nan 0.000 0.499 309 P HA 0.292 nan 4.420 nan 0.000 0.272 309 P C 0.814 178.091 177.300 -0.037 0.000 1.240 309 P CA 0.591 63.674 63.100 -0.029 0.000 0.791 309 P CB 0.157 31.828 31.700 -0.048 0.000 0.978 310 G N 0.343 109.121 108.800 -0.037 0.000 2.157 310 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.239 310 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.239 310 G C 1.022 175.906 174.900 -0.026 0.000 0.982 310 G CA 0.482 45.558 45.100 -0.039 0.000 0.650 310 G HN 0.636 nan 8.290 nan 0.000 0.527 311 S N -0.279 115.412 115.700 -0.014 0.000 2.507 311 S HA 0.045 4.510 4.470 -0.008 0.000 0.235 311 S C 1.681 176.279 174.600 -0.002 0.000 0.988 311 S CA 1.644 59.841 58.200 -0.005 0.000 0.944 311 S CB -0.001 63.203 63.200 0.006 0.000 0.762 311 S HN 0.483 nan 8.310 nan 0.000 0.526 312 E N 1.203 121.400 120.200 -0.005 0.000 2.150 312 E HA -0.048 4.298 4.350 -0.008 0.000 0.193 312 E C 2.006 178.602 176.600 -0.006 0.000 0.985 312 E CA 1.199 57.598 56.400 -0.002 0.000 0.814 312 E CB -0.168 29.529 29.700 -0.005 0.000 0.752 312 E HN 0.539 nan 8.360 nan 0.000 0.466 313 Q N -0.820 118.972 119.800 -0.014 0.000 2.392 313 Q HA 0.306 4.641 4.340 -0.008 0.000 0.219 313 Q C -0.013 175.977 176.000 -0.017 0.000 0.895 313 Q CA 0.407 56.200 55.803 -0.017 0.000 0.929 313 Q CB 1.036 29.759 28.738 -0.024 0.000 1.077 313 Q HN 0.185 nan 8.270 nan 0.000 0.532 314 I N 1.476 122.035 120.570 -0.018 0.000 2.668 314 I HA 0.225 4.390 4.170 -0.008 0.000 0.276 314 I C -1.970 174.142 176.117 -0.008 0.000 1.139 314 I CA -1.812 59.478 61.300 -0.017 0.000 1.133 314 I CB 1.695 39.678 38.000 -0.027 0.000 1.327 314 I HN -0.119 nan 8.210 nan 0.000 0.520 315 P HA -0.205 nan 4.420 nan 0.000 0.218 315 P C 1.212 178.516 177.300 0.006 0.000 1.146 315 P CA 1.361 64.463 63.100 0.004 0.000 0.813 315 P CB 0.116 31.820 31.700 0.006 0.000 0.778 316 E N 0.327 120.529 120.200 0.003 0.000 2.204 316 E HA -0.137 4.208 4.350 -0.008 0.000 0.195 316 E C 2.057 178.661 176.600 0.008 0.000 0.990 316 E CA 0.866 57.270 56.400 0.006 0.000 0.821 316 E CB -1.353 28.350 29.700 0.004 0.000 0.750 316 E HN 0.347 nan 8.360 nan 0.000 0.477 317 L N 0.316 121.541 121.223 0.004 0.000 2.265 317 L HA -0.028 4.307 4.340 -0.008 0.000 0.215 317 L C 1.384 178.263 176.870 0.015 0.000 1.117 317 L CA 0.969 55.813 54.840 0.006 0.000 0.782 317 L CB -0.606 41.452 42.059 -0.002 0.000 0.914 317 L HN 0.310 nan 8.230 nan 0.000 0.441 318 G N -0.569 108.241 108.800 0.017 0.000 2.334 318 G HA2 0.038 3.994 3.960 -0.008 0.000 0.315 318 G HA3 0.038 3.994 3.960 -0.008 0.000 0.315 318 G C -2.122 172.795 174.900 0.028 0.000 1.284 318 G CA -0.443 44.671 45.100 0.024 0.000 0.985 318 G HN 0.043 nan 8.290 nan 0.000 0.504 319 D N -0.866 119.557 120.400 0.038 0.000 2.788 319 D HA 0.515 5.150 4.640 -0.008 0.000 0.247 319 D C 1.158 177.495 176.300 0.062 0.000 1.236 319 D CA -0.350 53.676 54.000 0.044 0.000 0.898 319 D CB 1.076 41.901 40.800 0.042 0.000 1.401 319 D HN 0.973 nan 8.370 nan 0.000 0.549 320 I N 1.347 121.954 120.570 0.062 0.000 3.810 320 I HA 0.244 4.409 4.170 -0.008 0.000 0.322 320 I C 0.568 176.745 176.117 0.101 0.000 1.288 320 I CA -0.546 60.804 61.300 0.083 0.000 1.143 320 I CB -0.186 37.849 38.000 0.057 0.000 1.012 320 I HN 0.231 nan 8.210 nan 0.000 0.423 321 S N 1.986 117.736 115.700 0.084 0.000 2.579 321 S HA 0.399 4.864 4.470 -0.008 0.000 0.275 321 S C -0.548 174.114 174.600 0.104 0.000 1.345 321 S CA -0.533 57.715 58.200 0.080 0.000 1.031 321 S CB 1.631 64.864 63.200 0.054 0.000 0.892 321 S HN 0.412 nan 8.310 nan 0.000 0.529 322 L N 2.677 123.953 121.223 0.087 0.000 2.406 322 L HA 0.564 4.900 4.340 -0.008 0.000 0.270 322 L C -0.932 175.960 176.870 0.037 0.000 0.982 322 L CA -0.483 54.407 54.840 0.083 0.000 0.843 322 L CB 1.401 43.512 42.059 0.086 0.000 1.225 322 L HN 0.611 nan 8.230 nan 0.000 0.412 323 K N 3.520 123.942 120.400 0.038 0.000 2.237 323 K HA 0.517 4.832 4.320 -0.008 0.000 0.270 323 K C 0.094 176.699 176.600 0.007 0.000 1.015 323 K CA -0.068 56.231 56.287 0.021 0.000 0.949 323 K CB 1.002 33.517 32.500 0.025 0.000 0.976 323 K HN 0.745 nan 8.250 nan 0.000 0.472 324 A N 1.001 123.821 122.820 -0.000 0.000 2.567 324 A HA 0.334 4.649 4.320 -0.008 0.000 0.240 324 A C 1.354 178.936 177.584 -0.003 0.000 1.053 324 A CA 1.086 53.118 52.037 -0.008 0.000 0.755 324 A CB -0.874 18.123 19.000 -0.006 0.000 0.978 324 A HN 0.943 nan 8.150 nan 0.000 0.507 325 G N 1.387 110.181 108.800 -0.011 0.000 2.179 325 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.260 325 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.260 325 G C 0.106 175.009 174.900 0.004 0.000 0.977 325 G CA 0.498 45.595 45.100 -0.005 0.000 0.641 325 G HN 0.859 nan 8.290 nan 0.000 0.533 326 E N 0.437 120.644 120.200 0.011 0.000 2.301 326 E HA 0.350 4.695 4.350 -0.008 0.000 0.275 326 E C 0.172 176.793 176.600 0.035 0.000 1.030 326 E CA -0.480 55.936 56.400 0.027 0.000 0.852 326 E CB 1.303 31.028 29.700 0.041 0.000 1.060 326 E HN 0.340 nan 8.360 nan 0.000 0.401 327 K N 3.331 123.757 120.400 0.044 0.000 2.248 327 K HA 0.084 4.399 4.320 -0.008 0.000 0.281 327 K C -1.043 175.620 176.600 0.106 0.000 1.054 327 K CA -0.357 55.966 56.287 0.061 0.000 0.903 327 K CB 0.413 32.944 32.500 0.051 0.000 1.077 327 K HN 0.422 nan 8.250 nan 0.000 0.474 328 Y N 3.586 123.884 120.300 -0.004 0.000 2.299 328 Y HA 0.173 4.718 4.550 -0.008 0.000 0.326 328 Y C -0.648 175.288 175.900 0.060 0.000 1.164 328 Y CA 0.207 58.334 58.100 0.044 0.000 1.234 328 Y CB 0.948 39.454 38.460 0.077 0.000 1.219 328 Y HN 0.583 nan 8.280 nan 0.000 0.497 329 Q N 3.976 123.501 119.800 -0.460 0.000 2.345 329 Q HA 0.801 5.136 4.340 -0.008 0.000 0.275 329 Q C -1.780 173.917 176.000 -0.505 0.000 1.063 329 Q CA -1.271 54.352 55.803 -0.299 0.000 0.819 329 Q CB 2.439 31.168 28.738 -0.015 0.000 1.356 329 Q HN 0.826 nan 8.270 nan 0.000 0.418 330 A N 1.170 123.853 122.820 -0.228 0.000 2.547 330 A HA 0.839 5.154 4.320 -0.008 0.000 0.297 330 A C -1.199 176.501 177.584 0.193 0.000 1.056 330 A CA -0.483 51.513 52.037 -0.069 0.000 0.688 330 A CB 2.172 21.105 19.000 -0.112 0.000 1.282 330 A HN 0.485 nan 8.150 nan 0.000 0.400 331 T N 1.504 116.168 114.554 0.184 0.000 2.916 331 T HA 0.739 5.084 4.350 -0.008 0.000 0.298 331 T C -0.785 173.977 174.700 0.105 0.000 1.031 331 T CA -0.280 61.952 62.100 0.219 0.000 0.993 331 T CB 1.836 70.823 68.868 0.198 0.000 1.045 331 T HN 0.698 nan 8.240 nan 0.000 0.454 332 T N 3.035 117.624 114.554 0.057 0.000 2.916 332 T HA 0.694 5.039 4.350 -0.008 0.000 0.298 332 T C -0.811 173.744 174.700 -0.241 0.000 1.031 332 T CA -0.500 61.544 62.100 -0.094 0.000 0.993 332 T CB 0.910 69.730 68.868 -0.079 0.000 1.045 332 T HN 0.449 nan 8.240 nan 0.000 0.454 333 I N 2.507 122.899 120.570 -0.297 0.000 2.582 333 I HA 0.451 4.616 4.170 -0.008 0.000 0.292 333 I C -1.433 174.493 176.117 -0.318 0.000 1.066 333 I CA -0.997 60.159 61.300 -0.240 0.000 1.053 333 I CB 2.062 40.051 38.000 -0.018 0.000 1.241 333 I HN 0.611 nan 8.210 nan 0.000 0.421 334 Y N 3.751 124.074 120.300 0.039 0.000 2.328 334 Y HA 0.441 4.986 4.550 -0.008 0.000 0.333 334 Y C 0.306 176.491 175.900 0.474 0.000 0.958 334 Y CA -0.549 57.707 58.100 0.260 0.000 1.167 334 Y CB 2.039 40.756 38.460 0.429 0.000 1.151 334 Y HN 0.435 nan 8.280 nan 0.000 0.470 335 S N 4.537 120.552 115.700 0.525 0.000 2.437 335 S HA 0.551 5.016 4.470 -0.008 0.000 0.305 335 S C -1.181 173.549 174.600 0.217 0.000 1.109 335 S CA -0.672 57.765 58.200 0.395 0.000 1.099 335 S CB 0.451 63.854 63.200 0.339 0.000 1.004 335 S HN 0.607 nan 8.310 nan 0.000 0.475 336 L N 6.973 128.292 121.223 0.160 0.000 2.276 336 L HA 0.603 4.938 4.340 -0.008 0.000 0.286 336 L C -0.769 175.904 176.870 -0.330 0.000 1.061 336 L CA 0.204 55.008 54.840 -0.059 0.000 0.807 336 L CB 0.637 42.658 42.059 -0.064 0.000 1.177 336 L HN 0.739 nan 8.230 nan 0.000 0.429 337 H N 2.783 121.875 119.070 0.037 0.000 2.768 337 H HA 0.496 5.047 4.556 -0.008 0.000 0.371 337 H C -0.953 174.368 175.328 -0.012 0.000 1.151 337 H CA -0.913 55.151 56.048 0.027 0.000 1.165 337 H CB 2.029 31.808 29.762 0.029 0.000 1.722 337 H HN 0.506 nan 8.280 nan 0.000 0.543 338 T N 2.459 117.087 114.554 0.123 0.000 2.906 338 T HA 0.144 4.489 4.350 -0.008 0.000 0.302 338 T C 0.029 174.754 174.700 0.043 0.000 1.002 338 T CA -1.003 61.127 62.100 0.050 0.000 0.988 338 T CB 1.110 69.988 68.868 0.018 0.000 0.972 338 T HN 0.532 nan 8.240 nan 0.000 0.447 339 K N 3.831 124.244 120.400 0.022 0.000 2.379 339 K HA 0.295 4.610 4.320 -0.008 0.000 0.284 339 K C -0.348 176.255 176.600 0.005 0.000 1.044 339 K CA -0.471 55.822 56.287 0.010 0.000 0.974 339 K CB 0.016 32.513 32.500 -0.005 0.000 0.962 339 K HN 0.385 nan 8.250 nan 0.000 0.474 340 L N 2.308 123.535 121.223 0.008 0.000 2.353 340 L HA 0.258 4.593 4.340 -0.008 0.000 0.269 340 L C 0.229 177.099 176.870 -0.000 0.000 1.085 340 L CA -0.693 54.150 54.840 0.004 0.000 0.938 340 L CB -0.030 42.033 42.059 0.007 0.000 1.312 340 L HN 0.742 nan 8.230 nan 0.000 0.429 341 E N 0.000 120.198 120.200 -0.004 0.000 2.725 341 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 341 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 341 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 341 E HN 0.000 nan 8.360 nan 0.000 0.440