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 3a1j_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXKFRAKIVD GACLNHFTRI SNXIAKLAKT CTLRISPDKL NFILCDKLXX DATA SEQUENCE GGVSXWCELE QENFFNEFQX EGVSAENNEI YLELTSENLS RALKTAQNAR DATA SEQUENCE ALKIKLTNKH FPCLTVSVEL LSXSSSSRIV THDIPIKVIP RKLWKDLQEP DATA SEQUENCE VVPDPDVSIY LPVLKTXKSV VEKXKNISNH LVIEANLDGE LNLKIETELV DATA SEQUENCE CVTTHFKDLG NPPLXXXXXX XXXXVEHXAE VHIDIRKLLQ FLAGQQVNPT DATA SEQUENCE KALCNIVNNK XVHFDLLHED VSLQYFIPAL S 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.345 175.328 0.029 0.000 0.993 0 H CA 0.000 56.062 56.048 0.024 0.000 1.023 0 H CB 0.000 29.771 29.762 0.015 0.000 1.292 3 F N 1.765 121.625 119.950 -0.150 0.000 2.588 3 F HA 0.601 5.128 4.527 -0.000 0.000 0.318 3 F C -1.653 173.994 175.800 -0.254 0.000 1.155 3 F CA -0.528 57.316 58.000 -0.260 0.000 0.967 3 F CB 2.106 40.940 39.000 -0.277 0.000 1.236 3 F HN 0.698 nan 8.300 nan 0.000 0.455 4 R N 4.975 124.915 120.500 -0.932 0.000 2.510 4 R HA 0.849 5.188 4.340 -0.000 0.000 0.287 4 R C -2.162 173.557 176.300 -0.968 0.000 1.084 4 R CA -0.435 55.162 56.100 -0.838 0.000 0.934 4 R CB 1.502 31.565 30.300 -0.396 0.000 1.201 4 R HN 0.927 nan 8.270 nan 0.000 0.431 5 A N 3.661 125.901 122.820 -0.966 0.000 2.527 5 A HA 0.722 5.042 4.320 -0.000 0.000 0.293 5 A C -1.588 175.839 177.584 -0.263 0.000 1.117 5 A CA -0.810 50.827 52.037 -0.667 0.000 0.723 5 A CB 2.182 20.540 19.000 -1.071 0.000 1.313 5 A HN 0.660 nan 8.150 nan 0.000 0.411 6 K N 0.696 121.110 120.400 0.023 0.000 2.527 6 K HA 0.712 5.032 4.320 -0.000 0.000 0.260 6 K C -2.091 174.674 176.600 0.274 0.000 0.937 6 K CA -0.523 55.836 56.287 0.120 0.000 0.826 6 K CB 1.662 34.184 32.500 0.038 0.000 1.359 6 K HN 0.640 nan 8.250 nan 0.000 0.434 7 I N 3.871 124.537 120.570 0.160 0.000 2.466 7 I HA 0.227 4.396 4.170 -0.000 0.000 0.289 7 I C 0.211 176.351 176.117 0.039 0.000 1.026 7 I CA -0.618 60.720 61.300 0.065 0.000 1.078 7 I CB 2.030 39.995 38.000 -0.058 0.000 1.249 7 I HN 0.453 nan 8.210 nan 0.000 0.429 8 V N 4.636 124.567 119.914 0.028 0.000 3.477 8 V HA 0.205 4.325 4.120 -0.000 0.000 0.297 8 V C 0.178 176.277 176.094 0.008 0.000 1.433 8 V CA 0.253 62.565 62.300 0.021 0.000 1.052 8 V CB 0.296 32.133 31.823 0.023 0.000 0.895 8 V HN 0.732 nan 8.190 nan 0.000 0.438 9 D N 0.102 120.500 120.400 -0.004 0.000 2.274 9 D HA 0.272 4.912 4.640 -0.000 0.000 0.239 9 D C 1.342 177.639 176.300 -0.005 0.000 1.104 9 D CA 0.577 54.569 54.000 -0.013 0.000 0.840 9 D CB 2.072 42.851 40.800 -0.035 0.000 1.100 9 D HN 0.240 nan 8.370 nan 0.000 0.477 10 G N 3.584 112.385 108.800 0.001 0.000 2.529 10 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.219 10 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.219 10 G C 1.396 176.305 174.900 0.015 0.000 1.177 10 G CA 1.328 46.435 45.100 0.011 0.000 0.773 10 G HN 0.626 nan 8.290 nan 0.000 0.573 11 A N -0.347 122.470 122.820 -0.006 0.000 1.902 11 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 11 A C 2.623 180.217 177.584 0.018 0.000 1.181 11 A CA 1.904 53.934 52.037 -0.013 0.000 0.623 11 A CB -0.955 18.015 19.000 -0.052 0.000 0.818 11 A HN 0.463 nan 8.150 nan 0.000 0.443 12 C N -1.357 117.938 119.300 -0.008 0.000 2.453 12 C HA -0.043 4.417 4.460 -0.000 0.000 0.277 12 C C 2.550 177.624 174.990 0.141 0.000 1.262 12 C CA 0.981 60.001 59.018 0.004 0.000 1.718 12 C CB -1.532 26.150 27.740 -0.097 0.000 2.031 12 C HN 0.696 nan 8.230 nan 0.000 0.480 13 L N 1.397 122.674 121.223 0.091 0.000 2.079 13 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 13 L C 2.037 179.025 176.870 0.197 0.000 1.081 13 L CA 1.904 56.822 54.840 0.131 0.000 0.752 13 L CB -0.399 41.709 42.059 0.081 0.000 0.896 13 L HN 0.385 nan 8.230 nan 0.000 0.433 14 N N -1.842 116.952 118.700 0.155 0.000 2.250 14 N HA -0.180 4.559 4.740 -0.000 0.000 0.181 14 N C 1.791 177.435 175.510 0.224 0.000 1.017 14 N CA 0.933 54.071 53.050 0.147 0.000 0.866 14 N CB -0.315 38.222 38.487 0.084 0.000 0.985 14 N HN 0.340 nan 8.380 nan 0.000 0.429 15 H N 0.304 119.453 119.070 0.133 0.000 2.290 15 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 15 H C 1.765 177.264 175.328 0.286 0.000 1.087 15 H CA 1.390 57.547 56.048 0.180 0.000 1.291 15 H CB -0.791 29.058 29.762 0.144 0.000 1.369 15 H HN 0.201 nan 8.280 nan 0.000 0.492 16 F N 0.984 121.082 119.950 0.247 0.000 2.091 16 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 16 F C 2.486 178.285 175.800 -0.001 0.000 1.103 16 F CA 2.178 60.195 58.000 0.027 0.000 1.228 16 F CB -0.766 38.242 39.000 0.014 0.000 0.984 16 F HN 0.151 nan 8.300 nan 0.000 0.477 17 T N 0.299 114.921 114.554 0.114 0.000 2.746 17 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 17 T C 2.039 176.692 174.700 -0.079 0.000 1.039 17 T CA 1.730 63.826 62.100 -0.007 0.000 1.142 17 T CB -0.244 68.670 68.868 0.077 0.000 0.866 17 T HN 0.236 nan 8.240 nan 0.000 0.444 18 R N 0.290 120.791 120.500 0.001 0.000 2.075 18 R HA 0.088 4.428 4.340 -0.000 0.000 0.232 18 R C 2.434 178.679 176.300 -0.090 0.000 1.126 18 R CA 1.131 57.228 56.100 -0.005 0.000 0.963 18 R CB -0.437 29.922 30.300 0.098 0.000 0.858 18 R HN 0.386 nan 8.270 nan 0.000 0.435 19 I N 0.122 120.607 120.570 -0.142 0.000 2.226 19 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 19 I C 2.603 178.438 176.117 -0.470 0.000 1.100 19 I CA 1.414 62.544 61.300 -0.283 0.000 1.374 19 I CB -0.373 37.410 38.000 -0.363 0.000 1.057 19 I HN 0.223 nan 8.210 nan 0.000 0.413 20 S N 0.879 116.248 115.700 -0.552 0.000 2.368 20 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 20 S C 1.184 175.584 174.600 -0.333 0.000 1.030 20 S CA 0.819 58.689 58.200 -0.550 0.000 0.999 20 S CB -0.390 62.516 63.200 -0.489 0.000 0.844 20 S HN 0.336 nan 8.310 nan 0.000 0.459 24 A N 1.357 124.095 122.820 -0.137 0.000 2.125 24 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 24 A C 2.091 179.645 177.584 -0.050 0.000 1.156 24 A CA 1.591 53.578 52.037 -0.083 0.000 0.671 24 A CB -0.411 18.534 19.000 -0.092 0.000 0.794 24 A HN 0.401 nan 8.150 nan 0.000 0.459 25 K N -0.465 119.901 120.400 -0.057 0.000 2.141 25 K HA 0.204 4.523 4.320 -0.000 0.000 0.202 25 K C 1.774 178.373 176.600 -0.002 0.000 1.045 25 K CA 0.641 56.904 56.287 -0.041 0.000 0.971 25 K CB -0.408 32.049 32.500 -0.073 0.000 0.795 25 K HN 0.513 nan 8.250 nan 0.000 0.459 26 L N 0.711 121.949 121.223 0.025 0.000 2.201 26 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 26 L C 0.874 177.831 176.870 0.146 0.000 1.105 26 L CA 0.363 55.280 54.840 0.129 0.000 0.775 26 L CB -0.192 42.004 42.059 0.228 0.000 0.913 26 L HN -0.003 nan 8.230 nan 0.000 0.440 27 A N -0.886 121.984 122.820 0.084 0.000 2.540 27 A HA 0.303 4.623 4.320 -0.000 0.000 0.297 27 A C 0.468 178.080 177.584 0.046 0.000 1.056 27 A CA -0.646 51.437 52.037 0.077 0.000 0.700 27 A CB 1.333 20.387 19.000 0.090 0.000 1.280 27 A HN -0.010 nan 8.150 nan 0.000 0.398 28 K N 0.523 120.949 120.400 0.044 0.000 2.097 28 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 28 K C 0.075 176.697 176.600 0.035 0.000 1.050 28 K CA 1.922 58.228 56.287 0.032 0.000 0.938 28 K CB 0.054 32.573 32.500 0.031 0.000 0.718 28 K HN 0.719 nan 8.250 nan 0.000 0.442 29 T N 0.331 114.912 114.554 0.045 0.000 2.876 29 T HA 0.442 4.792 4.350 -0.000 0.000 0.289 29 T C -0.835 173.904 174.700 0.064 0.000 1.014 29 T CA -0.829 61.301 62.100 0.050 0.000 0.986 29 T CB 1.611 70.506 68.868 0.045 0.000 1.021 29 T HN 0.458 nan 8.240 nan 0.000 0.458 30 C N 0.421 119.767 119.300 0.076 0.000 3.291 30 C HA 0.907 5.366 4.460 -0.000 0.000 0.316 30 C C -0.428 174.611 174.990 0.081 0.000 1.391 30 C CA -0.703 58.371 59.018 0.094 0.000 1.394 30 C CB 1.127 28.949 27.740 0.137 0.000 1.744 30 C HN 0.758 nan 8.230 nan 0.000 0.461 31 T N 2.117 116.710 114.554 0.065 0.000 2.797 31 T HA 0.593 4.943 4.350 -0.000 0.000 0.279 31 T C -0.810 173.827 174.700 -0.105 0.000 0.991 31 T CA -0.119 61.993 62.100 0.019 0.000 0.979 31 T CB 1.175 70.086 68.868 0.072 0.000 0.943 31 T HN 0.842 nan 8.240 nan 0.000 0.444 32 L N 4.340 125.445 121.223 -0.197 0.000 2.265 32 L HA 0.572 4.911 4.340 -0.000 0.000 0.289 32 L C 0.083 176.637 176.870 -0.528 0.000 1.033 32 L CA -0.479 54.092 54.840 -0.450 0.000 0.814 32 L CB 0.659 42.462 42.059 -0.426 0.000 1.203 32 L HN 0.523 nan 8.230 nan 0.000 0.423 33 R N 5.985 126.077 120.500 -0.679 0.000 2.229 33 R HA 0.604 4.944 4.340 -0.000 0.000 0.328 33 R C -1.244 174.625 176.300 -0.720 0.000 1.009 33 R CA -0.486 55.071 56.100 -0.905 0.000 0.864 33 R CB 0.625 30.320 30.300 -1.007 0.000 1.085 33 R HN 0.781 nan 8.270 nan 0.000 0.453 34 I N 3.199 123.355 120.570 -0.691 0.000 2.377 34 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 34 I C -0.306 175.588 176.117 -0.373 0.000 0.987 34 I CA -0.513 60.458 61.300 -0.549 0.000 1.185 34 I CB 2.082 39.627 38.000 -0.757 0.000 1.341 34 I HN 0.620 nan 8.210 nan 0.000 0.455 35 S N 6.118 121.708 115.700 -0.182 0.000 2.667 35 S HA 0.472 4.942 4.470 -0.000 0.000 0.292 35 S C -1.886 172.783 174.600 0.114 0.000 1.126 35 S CA -1.032 57.126 58.200 -0.069 0.000 0.881 35 S CB 1.999 65.153 63.200 -0.077 0.000 1.132 35 S HN 0.457 nan 8.310 nan 0.000 0.492 36 P HA -0.070 nan 4.420 nan 0.000 0.218 36 P C -0.065 177.331 177.300 0.159 0.000 1.148 36 P CA 1.420 64.645 63.100 0.209 0.000 0.822 36 P CB 0.112 31.881 31.700 0.116 0.000 0.784 37 D N -1.325 119.086 120.400 0.018 0.000 2.474 37 D HA 0.146 4.786 4.640 -0.000 0.000 0.213 37 D C 0.568 176.774 176.300 -0.157 0.000 1.120 37 D CA 0.296 54.236 54.000 -0.100 0.000 0.836 37 D CB 1.021 41.803 40.800 -0.030 0.000 1.019 37 D HN 0.296 nan 8.370 nan 0.000 0.507 38 K N 0.035 120.366 120.400 -0.116 0.000 2.439 38 K HA 0.665 4.984 4.320 -0.000 0.000 0.260 38 K C -1.420 175.106 176.600 -0.123 0.000 1.032 38 K CA -0.857 55.364 56.287 -0.110 0.000 0.882 38 K CB 2.407 34.868 32.500 -0.065 0.000 1.420 38 K HN -0.227 nan 8.250 nan 0.000 0.455 39 L N 1.567 122.695 121.223 -0.158 0.000 2.516 39 L HA 0.414 4.754 4.340 -0.000 0.000 0.267 39 L C -2.012 174.634 176.870 -0.373 0.000 0.957 39 L CA -0.289 54.395 54.840 -0.261 0.000 0.860 39 L CB 1.790 43.779 42.059 -0.117 0.000 1.265 39 L HN 0.638 nan 8.230 nan 0.000 0.403 40 N N 3.685 122.048 118.700 -0.562 0.000 2.269 40 N HA 0.670 5.410 4.740 -0.000 0.000 0.304 40 N C -1.513 173.564 175.510 -0.721 0.000 1.072 40 N CA -0.237 52.424 53.050 -0.649 0.000 0.802 40 N CB 1.579 39.516 38.487 -0.917 0.000 1.348 40 N HN 0.229 nan 8.380 nan 0.000 0.484 41 F N 1.548 121.257 119.950 -0.401 0.000 2.411 41 F HA 0.562 5.089 4.527 -0.000 0.000 0.352 41 F C -0.032 175.614 175.800 -0.256 0.000 1.123 41 F CA -0.627 57.219 58.000 -0.257 0.000 1.044 41 F CB 0.830 39.723 39.000 -0.177 0.000 1.135 41 F HN 0.148 nan 8.300 nan 0.000 0.461 42 I N 5.053 125.606 120.570 -0.027 0.000 2.498 42 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 42 I C -1.362 174.820 176.117 0.107 0.000 1.032 42 I CA -0.839 60.486 61.300 0.042 0.000 1.073 42 I CB 2.189 40.219 38.000 0.051 0.000 1.251 42 I HN 0.333 nan 8.210 nan 0.000 0.426 43 L N 6.514 127.816 121.223 0.132 0.000 2.406 43 L HA 0.401 4.741 4.340 -0.000 0.000 0.270 43 L C -0.810 176.108 176.870 0.081 0.000 0.982 43 L CA -0.058 54.841 54.840 0.098 0.000 0.843 43 L CB 1.502 43.614 42.059 0.088 0.000 1.225 43 L HN 0.794 nan 8.230 nan 0.000 0.412 44 C N 2.580 121.920 119.300 0.066 0.000 2.638 44 C HA 0.154 4.614 4.460 -0.000 0.000 0.282 44 C C 0.663 175.665 174.990 0.019 0.000 1.473 44 C CA -0.673 58.366 59.018 0.034 0.000 1.781 44 C CB -0.770 26.993 27.740 0.038 0.000 2.780 44 C HN 0.844 nan 8.230 nan 0.000 0.531 45 D N 2.354 122.769 120.400 0.024 0.000 2.368 45 D HA 0.123 4.762 4.640 -0.000 0.000 0.268 45 D C 0.408 176.715 176.300 0.012 0.000 1.298 45 D CA 0.441 54.455 54.000 0.023 0.000 0.938 45 D CB 0.545 41.365 40.800 0.033 0.000 1.101 45 D HN 0.483 nan 8.370 nan 0.000 0.509 46 K N 3.320 123.724 120.400 0.006 0.000 2.183 46 K HA 0.557 4.877 4.320 -0.000 0.000 0.274 46 K C -1.074 175.530 176.600 0.007 0.000 1.009 46 K CA -0.588 55.699 56.287 0.000 0.000 0.888 46 K CB 1.379 33.874 32.500 -0.009 0.000 1.078 46 K HN 0.390 nan 8.250 nan 0.000 0.459 51 G N 0.776 109.584 108.800 0.012 0.000 3.541 51 G HA2 0.434 4.394 3.960 -0.000 0.000 0.253 51 G HA3 0.434 4.394 3.960 -0.000 0.000 0.253 51 G C 0.525 175.424 174.900 -0.001 0.000 1.017 51 G CA 0.056 45.157 45.100 0.001 0.000 1.832 51 G HN 1.158 nan 8.290 nan 0.000 0.649 52 V N 1.080 121.000 119.914 0.011 0.000 2.572 52 V HA 0.546 4.665 4.120 -0.000 0.000 0.291 52 V C 0.136 176.192 176.094 -0.064 0.000 1.039 52 V CA 0.152 62.446 62.300 -0.010 0.000 1.055 52 V CB 1.262 33.095 31.823 0.018 0.000 0.969 52 V HN 0.358 nan 8.190 nan 0.000 0.482 56 C N 5.244 124.453 119.300 -0.152 0.000 2.417 56 C HA 0.753 5.213 4.460 -0.000 0.000 0.324 56 C C -0.444 174.401 174.990 -0.242 0.000 1.240 56 C CA 0.037 59.024 59.018 -0.052 0.000 1.632 56 C CB 1.526 29.309 27.740 0.073 0.000 2.241 56 C HN 0.684 nan 8.230 nan 0.000 0.499 57 E N 4.199 124.360 120.200 -0.064 0.000 2.246 57 E HA 0.674 5.023 4.350 -0.000 0.000 0.266 57 E C -1.812 174.805 176.600 0.028 0.000 0.880 57 E CA -0.518 55.840 56.400 -0.069 0.000 0.762 57 E CB 1.080 30.810 29.700 0.051 0.000 1.180 57 E HN 0.606 nan 8.360 nan 0.000 0.416 58 L N 3.196 124.414 121.223 -0.008 0.000 2.346 58 L HA 0.387 4.727 4.340 -0.000 0.000 0.274 58 L C -0.346 176.567 176.870 0.071 0.000 1.007 58 L CA -0.690 54.170 54.840 0.032 0.000 0.818 58 L CB 1.809 43.767 42.059 -0.167 0.000 1.284 58 L HN 0.515 nan 8.230 nan 0.000 0.424 59 E N 3.111 123.426 120.200 0.192 0.000 1.993 59 E HA 0.057 4.407 4.350 -0.000 0.000 0.271 59 E C 0.695 177.390 176.600 0.159 0.000 1.008 59 E CA -0.193 56.281 56.400 0.122 0.000 0.814 59 E CB 1.211 30.977 29.700 0.110 0.000 1.098 59 E HN 0.519 nan 8.360 nan 0.000 0.407 60 Q N 3.625 123.420 119.800 -0.008 0.000 2.188 60 Q HA -0.308 4.032 4.340 -0.000 0.000 0.217 60 Q C 1.108 177.157 176.000 0.082 0.000 1.018 60 Q CA 2.675 58.422 55.803 -0.094 0.000 0.910 60 Q CB 0.113 28.334 28.738 -0.862 0.000 0.979 60 Q HN 0.686 nan 8.270 nan 0.000 0.413 61 E N -0.858 119.348 120.200 0.010 0.000 2.409 61 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 61 E C 1.049 177.658 176.600 0.014 0.000 1.024 61 E CA 1.152 57.568 56.400 0.027 0.000 0.861 61 E CB -0.109 29.592 29.700 0.001 0.000 0.788 61 E HN 0.336 nan 8.360 nan 0.000 0.521 62 N N -0.722 117.995 118.700 0.028 0.000 2.336 62 N HA 0.101 4.841 4.740 -0.000 0.000 0.189 62 N C 0.105 175.277 175.510 -0.563 0.000 1.113 62 N CA 0.509 53.420 53.050 -0.231 0.000 0.858 62 N CB 0.194 38.501 38.487 -0.299 0.000 0.970 62 N HN 0.297 nan 8.380 nan 0.000 0.471 63 F N -1.001 118.823 119.950 -0.211 0.000 2.421 63 F HA 0.321 4.847 4.527 -0.000 0.000 0.270 63 F C 0.155 175.648 175.800 -0.512 0.000 0.894 63 F CA -0.506 57.222 58.000 -0.453 0.000 1.128 63 F CB 0.002 38.509 39.000 -0.821 0.000 1.011 63 F HN -0.258 nan 8.300 nan 0.000 0.788 64 F N 2.176 122.219 119.950 0.155 0.000 2.396 64 F HA 0.216 4.743 4.527 -0.000 0.000 0.343 64 F C 1.110 176.948 175.800 0.064 0.000 1.104 64 F CA -0.916 57.141 58.000 0.094 0.000 1.161 64 F CB 0.419 39.526 39.000 0.178 0.000 1.146 64 F HN 0.034 nan 8.300 nan 0.000 0.522 65 N N -0.284 118.550 118.700 0.224 0.000 2.299 65 N HA 0.049 4.789 4.740 -0.000 0.000 0.187 65 N C -0.619 174.979 175.510 0.146 0.000 1.099 65 N CA 0.180 53.310 53.050 0.134 0.000 0.867 65 N CB 0.302 38.835 38.487 0.078 0.000 0.974 65 N HN 0.621 nan 8.380 nan 0.000 0.477 66 E N -0.343 119.978 120.200 0.202 0.000 2.278 66 E HA 0.325 4.675 4.350 -0.000 0.000 0.272 66 E C -1.983 174.732 176.600 0.191 0.000 0.890 66 E CA -0.630 55.855 56.400 0.142 0.000 0.770 66 E CB 1.906 31.638 29.700 0.053 0.000 1.212 66 E HN 0.113 nan 8.360 nan 0.000 0.415 67 F N 2.516 122.443 119.950 -0.039 0.000 2.605 67 F HA 0.330 4.856 4.527 -0.000 0.000 0.320 67 F C -1.143 174.628 175.800 -0.049 0.000 1.159 67 F CA -0.255 57.688 58.000 -0.096 0.000 0.999 67 F CB 1.388 40.374 39.000 -0.023 0.000 1.258 67 F HN 0.290 nan 8.300 nan 0.000 0.464 71 G N 0.515 109.319 108.800 0.007 0.000 2.447 71 G HA2 0.150 4.110 3.960 -0.000 0.000 0.269 71 G HA3 0.150 4.110 3.960 -0.000 0.000 0.269 71 G C 1.210 176.146 174.900 0.061 0.000 1.455 71 G CA 0.297 45.432 45.100 0.057 0.000 1.061 71 G HN 0.432 nan 8.290 nan 0.000 0.545 72 V N -2.383 117.621 119.914 0.150 0.000 2.548 72 V HA 0.256 4.376 4.120 -0.000 0.000 0.249 72 V C 0.935 177.035 176.094 0.010 0.000 1.055 72 V CA 1.605 63.959 62.300 0.088 0.000 1.065 72 V CB -0.877 31.021 31.823 0.126 0.000 0.681 72 V HN 1.216 nan 8.190 nan 0.000 0.462 73 S N -2.642 113.077 115.700 0.031 0.000 2.552 73 S HA 0.787 5.257 4.470 -0.000 0.000 0.272 73 S C 0.514 175.128 174.600 0.023 0.000 1.150 73 S CA -0.129 58.070 58.200 -0.003 0.000 0.849 73 S CB 1.306 64.501 63.200 -0.010 0.000 1.113 73 S HN 1.045 nan 8.310 nan 0.000 0.458 74 A N 1.847 124.671 122.820 0.008 0.000 1.903 74 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 74 A C 2.014 179.622 177.584 0.041 0.000 1.191 74 A CA 2.364 54.415 52.037 0.023 0.000 0.638 74 A CB -1.508 17.503 19.000 0.018 0.000 0.823 74 A HN 1.091 nan 8.150 nan 0.000 0.451 75 E N -0.285 119.936 120.200 0.036 0.000 2.038 75 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 75 E C -0.151 176.497 176.600 0.081 0.000 1.000 75 E CA 1.258 57.685 56.400 0.045 0.000 0.803 75 E CB -0.416 29.299 29.700 0.025 0.000 0.750 75 E HN 0.502 nan 8.360 nan 0.000 0.448 76 N N 1.647 120.412 118.700 0.108 0.000 2.816 76 N HA 0.098 4.837 4.740 -0.000 0.000 0.236 76 N C -1.251 174.408 175.510 0.249 0.000 1.076 76 N CA -0.277 52.906 53.050 0.223 0.000 0.902 76 N CB 1.000 39.646 38.487 0.264 0.000 1.149 76 N HN 0.091 nan 8.380 nan 0.000 0.506 77 N N 1.709 120.508 118.700 0.166 0.000 3.245 77 N HA 0.073 4.812 4.740 -0.000 0.000 0.296 77 N C -0.795 174.760 175.510 0.076 0.000 1.254 77 N CA 0.136 53.252 53.050 0.109 0.000 1.190 77 N CB 0.156 38.683 38.487 0.066 0.000 1.460 77 N HN 0.439 nan 8.380 nan 0.000 0.538 78 E N 0.067 120.334 120.200 0.113 0.000 2.445 78 E HA 0.559 4.909 4.350 -0.000 0.000 0.273 78 E C -0.743 175.803 176.600 -0.091 0.000 0.961 78 E CA -0.840 55.495 56.400 -0.109 0.000 0.807 78 E CB 2.000 31.516 29.700 -0.307 0.000 1.362 78 E HN 0.111 nan 8.360 nan 0.000 0.453 79 I N 1.040 121.412 120.570 -0.330 0.000 2.692 79 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 79 I C -1.609 174.243 176.117 -0.442 0.000 1.200 79 I CA -0.766 60.420 61.300 -0.190 0.000 1.036 79 I CB 1.634 39.528 38.000 -0.176 0.000 1.258 79 I HN 0.472 nan 8.210 nan 0.000 0.421 80 Y N 6.038 126.185 120.300 -0.254 0.000 2.332 80 Y HA 0.563 5.113 4.550 -0.000 0.000 0.326 80 Y C -0.906 174.934 175.900 -0.099 0.000 0.978 80 Y CA -0.819 57.126 58.100 -0.258 0.000 1.205 80 Y CB 1.610 39.866 38.460 -0.340 0.000 1.131 80 Y HN 0.264 nan 8.280 nan 0.000 0.462 81 L N 3.169 124.376 121.223 -0.026 0.000 2.313 81 L HA 0.442 4.782 4.340 -0.000 0.000 0.283 81 L C -0.169 176.713 176.870 0.020 0.000 1.013 81 L CA -0.839 54.007 54.840 0.010 0.000 0.816 81 L CB 1.754 43.799 42.059 -0.024 0.000 1.236 81 L HN 0.543 nan 8.230 nan 0.000 0.419 82 E N 4.071 124.304 120.200 0.055 0.000 2.216 82 E HA 0.719 5.069 4.350 -0.000 0.000 0.279 82 E C -1.244 175.390 176.600 0.056 0.000 0.997 82 E CA -0.595 55.839 56.400 0.056 0.000 0.817 82 E CB 1.161 30.898 29.700 0.062 0.000 1.096 82 E HN 0.587 nan 8.360 nan 0.000 0.393 83 L N 0.465 121.724 121.223 0.060 0.000 2.491 83 L HA 0.626 4.966 4.340 -0.000 0.000 0.254 83 L C -0.797 176.110 176.870 0.062 0.000 1.048 83 L CA -1.043 53.836 54.840 0.066 0.000 0.855 83 L CB 2.095 44.201 42.059 0.078 0.000 1.466 83 L HN 0.219 nan 8.230 nan 0.000 0.409 84 T N 0.517 115.105 114.554 0.056 0.000 2.728 84 T HA 0.215 4.565 4.350 -0.000 0.000 0.296 84 T C 1.096 175.820 174.700 0.039 0.000 0.940 84 T CA -0.077 62.049 62.100 0.043 0.000 1.013 84 T CB 1.295 70.185 68.868 0.036 0.000 0.912 84 T HN 0.737 nan 8.240 nan 0.000 0.484 85 S N 3.320 119.039 115.700 0.031 0.000 2.359 85 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 85 S C 2.235 176.825 174.600 -0.016 0.000 1.039 85 S CA 1.865 60.069 58.200 0.007 0.000 1.042 85 S CB -0.266 62.928 63.200 -0.010 0.000 0.915 85 S HN 0.963 nan 8.310 nan 0.000 0.439 86 E N 2.364 122.556 120.200 -0.013 0.000 2.209 86 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 86 E C 1.415 178.003 176.600 -0.020 0.000 0.993 86 E CA 1.623 58.010 56.400 -0.022 0.000 0.819 86 E CB -0.597 29.097 29.700 -0.011 0.000 0.745 86 E HN 0.345 nan 8.360 nan 0.000 0.477 87 N N 0.087 118.787 118.700 -0.001 0.000 2.069 87 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 87 N C 1.520 177.017 175.510 -0.022 0.000 1.031 87 N CA 1.447 54.500 53.050 0.005 0.000 0.852 87 N CB -0.493 38.017 38.487 0.038 0.000 1.018 87 N HN 0.309 nan 8.380 nan 0.000 0.423 88 L N 0.342 121.561 121.223 -0.006 0.000 2.201 88 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 88 L C 1.810 178.644 176.870 -0.061 0.000 1.105 88 L CA 1.421 56.257 54.840 -0.007 0.000 0.775 88 L CB -0.584 41.496 42.059 0.035 0.000 0.913 88 L HN 0.010 nan 8.230 nan 0.000 0.440 89 S N -0.655 114.999 115.700 -0.077 0.000 2.377 89 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 89 S C 2.059 176.606 174.600 -0.087 0.000 1.030 89 S CA 0.857 59.004 58.200 -0.088 0.000 0.970 89 S CB -0.290 62.860 63.200 -0.083 0.000 0.830 89 S HN 0.439 nan 8.310 nan 0.000 0.473 90 R N 1.139 121.584 120.500 -0.091 0.000 2.120 90 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 90 R C 2.306 178.461 176.300 -0.243 0.000 1.123 90 R CA 1.201 57.240 56.100 -0.102 0.000 0.975 90 R CB -0.374 29.890 30.300 -0.059 0.000 0.866 90 R HN 0.400 nan 8.270 nan 0.000 0.446 91 A N 0.676 123.266 122.820 -0.384 0.000 1.930 91 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 91 A C 1.920 179.318 177.584 -0.309 0.000 1.175 91 A CA 0.939 52.502 52.037 -0.790 0.000 0.627 91 A CB -0.245 18.479 19.000 -0.460 0.000 0.815 91 A HN 0.308 nan 8.150 nan 0.000 0.443 92 L N -0.700 120.456 121.223 -0.111 0.000 2.612 92 L HA 0.045 4.385 4.340 -0.000 0.000 0.230 92 L C 2.074 178.950 176.870 0.010 0.000 1.140 92 L CA 0.360 55.204 54.840 0.006 0.000 0.896 92 L CB -0.320 41.763 42.059 0.040 0.000 1.065 92 L HN 0.438 nan 8.230 nan 0.000 0.447 93 K N 1.155 121.544 120.400 -0.019 0.000 2.089 93 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 93 K C 1.665 178.287 176.600 0.036 0.000 1.048 93 K CA 2.106 58.398 56.287 0.008 0.000 0.926 93 K CB 0.008 32.516 32.500 0.012 0.000 0.714 93 K HN 0.403 nan 8.250 nan 0.000 0.448 94 T N -3.013 111.579 114.554 0.063 0.000 3.145 94 T HA 0.356 4.706 4.350 -0.000 0.000 0.255 94 T C 1.322 176.060 174.700 0.064 0.000 1.039 94 T CA 0.197 62.336 62.100 0.064 0.000 0.928 94 T CB 0.796 69.710 68.868 0.076 0.000 1.029 94 T HN 0.207 nan 8.240 nan 0.000 0.554 95 A N 2.140 125.002 122.820 0.069 0.000 2.225 95 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 95 A C 2.415 180.035 177.584 0.060 0.000 1.164 95 A CA 1.232 53.314 52.037 0.075 0.000 0.710 95 A CB -0.669 18.390 19.000 0.097 0.000 0.780 95 A HN 0.831 nan 8.150 nan 0.000 0.473 96 Q N -0.387 119.442 119.800 0.048 0.000 2.124 96 Q HA -0.099 4.240 4.340 -0.000 0.000 0.202 96 Q C 0.303 176.322 176.000 0.032 0.000 0.977 96 Q CA 1.392 57.218 55.803 0.037 0.000 0.850 96 Q CB -0.326 28.429 28.738 0.028 0.000 0.901 96 Q HN 0.537 nan 8.270 nan 0.000 0.429 97 N N 0.735 119.456 118.700 0.034 0.000 2.458 97 N HA 0.361 5.101 4.740 -0.000 0.000 0.274 97 N C -1.124 174.405 175.510 0.033 0.000 1.242 97 N CA 0.248 53.315 53.050 0.029 0.000 0.904 97 N CB 1.332 39.834 38.487 0.025 0.000 1.206 97 N HN 0.291 nan 8.380 nan 0.000 0.510 98 A N 0.274 123.117 122.820 0.039 0.000 2.312 98 A HA 0.432 4.752 4.320 -0.000 0.000 0.328 98 A C 1.204 178.808 177.584 0.034 0.000 1.158 98 A CA -0.570 51.492 52.037 0.042 0.000 0.821 98 A CB 1.714 20.748 19.000 0.057 0.000 1.170 98 A HN 0.276 nan 8.150 nan 0.000 0.490 99 R N 0.871 121.389 120.500 0.030 0.000 2.105 99 R HA 0.444 4.784 4.340 -0.000 0.000 0.214 99 R C 0.436 176.752 176.300 0.026 0.000 1.091 99 R CA 1.316 57.430 56.100 0.024 0.000 1.007 99 R CB 0.164 30.475 30.300 0.019 0.000 0.912 99 R HN 0.900 nan 8.270 nan 0.000 0.450 100 A N 0.474 123.313 122.820 0.032 0.000 2.594 100 A HA 0.584 4.903 4.320 -0.000 0.000 0.291 100 A C -2.036 175.576 177.584 0.046 0.000 1.105 100 A CA -0.698 51.360 52.037 0.035 0.000 0.694 100 A CB 1.694 20.710 19.000 0.027 0.000 1.291 100 A HN 0.160 nan 8.150 nan 0.000 0.410 101 L N 0.242 121.495 121.223 0.051 0.000 2.410 101 L HA 0.706 5.046 4.340 -0.000 0.000 0.270 101 L C -0.889 176.014 176.870 0.055 0.000 0.983 101 L CA -0.114 54.765 54.840 0.066 0.000 0.822 101 L CB 1.878 43.986 42.059 0.080 0.000 1.285 101 L HN 0.680 nan 8.230 nan 0.000 0.409 102 K N 5.991 126.416 120.400 0.041 0.000 2.324 102 K HA 0.673 4.993 4.320 -0.000 0.000 0.253 102 K C -1.403 175.186 176.600 -0.018 0.000 0.932 102 K CA -0.559 55.724 56.287 -0.007 0.000 0.799 102 K CB 2.284 34.768 32.500 -0.027 0.000 1.154 102 K HN 0.525 nan 8.250 nan 0.000 0.425 103 I N 2.316 122.823 120.570 -0.106 0.000 2.509 103 I HA 0.418 4.587 4.170 -0.000 0.000 0.293 103 I C -0.647 175.285 176.117 -0.309 0.000 1.020 103 I CA -0.777 60.453 61.300 -0.116 0.000 1.088 103 I CB 1.947 39.916 38.000 -0.052 0.000 1.267 103 I HN 0.436 nan 8.210 nan 0.000 0.430 104 K N 5.800 126.090 120.400 -0.183 0.000 2.571 104 K HA 0.348 4.668 4.320 -0.000 0.000 0.252 104 K C -1.840 174.725 176.600 -0.059 0.000 0.956 104 K CA -0.801 55.353 56.287 -0.221 0.000 0.822 104 K CB 2.409 34.805 32.500 -0.174 0.000 1.286 104 K HN 0.488 nan 8.250 nan 0.000 0.439 105 L N 4.326 125.546 121.223 -0.005 0.000 2.418 105 L HA 0.286 4.626 4.340 -0.000 0.000 0.274 105 L C -0.333 176.552 176.870 0.024 0.000 1.135 105 L CA 0.994 55.874 54.840 0.067 0.000 0.870 105 L CB 0.565 42.695 42.059 0.118 0.000 1.154 105 L HN 0.791 nan 8.230 nan 0.000 0.462 106 T N 0.945 115.514 114.554 0.026 0.000 2.858 106 T HA 0.497 4.847 4.350 -0.000 0.000 0.285 106 T C -0.090 174.620 174.700 0.016 0.000 1.052 106 T CA -0.838 61.266 62.100 0.007 0.000 1.009 106 T CB 1.439 70.299 68.868 -0.014 0.000 1.241 106 T HN 0.495 nan 8.240 nan 0.000 0.542 107 N N -0.581 118.119 118.700 -0.000 0.000 2.604 107 N HA 0.221 4.961 4.740 -0.000 0.000 0.284 107 N C 0.397 175.891 175.510 -0.026 0.000 1.716 107 N CA -0.250 52.803 53.050 0.006 0.000 0.859 107 N CB 0.433 38.941 38.487 0.035 0.000 1.403 107 N HN 0.631 nan 8.380 nan 0.000 0.501 108 K N -0.286 120.079 120.400 -0.059 0.000 1.964 108 K HA -0.054 4.266 4.320 -0.000 0.000 0.218 108 K C 0.865 177.407 176.600 -0.097 0.000 1.043 108 K CA 1.515 57.771 56.287 -0.051 0.000 0.966 108 K CB -0.094 32.419 32.500 0.021 0.000 0.739 108 K HN 0.253 nan 8.250 nan 0.000 0.443 109 H N -1.187 117.699 119.070 -0.307 0.000 2.497 109 H HA 0.171 4.727 4.556 -0.000 0.000 0.282 109 H C -0.350 174.928 175.328 -0.083 0.000 1.003 109 H CA 0.758 56.659 56.048 -0.245 0.000 1.307 109 H CB 0.260 29.795 29.762 -0.379 0.000 1.437 109 H HN 0.195 nan 8.280 nan 0.000 0.544 110 F N -4.392 115.645 119.950 0.144 0.000 2.890 110 F HA 0.334 4.861 4.527 -0.000 0.000 0.326 110 F C -3.069 172.777 175.800 0.077 0.000 1.143 110 F CA -2.594 55.459 58.000 0.089 0.000 0.906 110 F CB 0.432 39.482 39.000 0.084 0.000 1.303 110 F HN -0.340 nan 8.300 nan 0.000 0.447 111 P HA 0.125 nan 4.420 nan 0.000 0.260 111 P C -0.711 176.751 177.300 0.271 0.000 1.172 111 P CA 0.416 63.652 63.100 0.227 0.000 0.760 111 P CB 0.562 32.373 31.700 0.185 0.000 0.773 112 C N 3.393 122.778 119.300 0.142 0.000 3.241 112 C HA 0.481 4.941 4.460 -0.000 0.000 0.312 112 C C -0.379 174.669 174.990 0.097 0.000 1.350 112 C CA -0.541 58.554 59.018 0.129 0.000 1.415 112 C CB 1.874 29.643 27.740 0.048 0.000 1.770 112 C HN 0.475 nan 8.230 nan 0.000 0.466 113 L N 2.042 123.330 121.223 0.109 0.000 2.276 113 L HA 0.516 4.856 4.340 -0.000 0.000 0.286 113 L C 0.095 177.023 176.870 0.097 0.000 1.024 113 L CA 0.620 55.527 54.840 0.111 0.000 0.826 113 L CB 1.055 43.195 42.059 0.134 0.000 1.211 113 L HN 0.802 nan 8.230 nan 0.000 0.422 114 T N 4.420 119.014 114.554 0.065 0.000 2.744 114 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 114 T C -0.366 174.376 174.700 0.071 0.000 0.957 114 T CA -0.272 61.864 62.100 0.059 0.000 1.002 114 T CB 0.975 69.853 68.868 0.018 0.000 0.919 114 T HN 0.276 nan 8.240 nan 0.000 0.468 115 V N 4.023 124.010 119.914 0.122 0.000 2.384 115 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 115 V C -0.045 176.143 176.094 0.157 0.000 1.020 115 V CA -0.719 61.666 62.300 0.141 0.000 0.850 115 V CB 1.703 33.630 31.823 0.173 0.000 0.987 115 V HN 0.948 nan 8.190 nan 0.000 0.436 116 S N 4.242 120.001 115.700 0.099 0.000 2.474 116 S HA 0.561 5.031 4.470 -0.000 0.000 0.321 116 S C -0.350 174.301 174.600 0.085 0.000 1.080 116 S CA -0.585 57.660 58.200 0.076 0.000 1.106 116 S CB 1.568 64.784 63.200 0.028 0.000 0.984 116 S HN 0.433 nan 8.310 nan 0.000 0.464 117 V N 3.255 123.229 119.914 0.100 0.000 2.333 117 V HA 0.318 4.437 4.120 -0.000 0.000 0.274 117 V C 0.379 176.506 176.094 0.056 0.000 1.028 117 V CA -0.648 61.707 62.300 0.091 0.000 0.851 117 V CB 1.029 32.925 31.823 0.123 0.000 1.000 117 V HN 0.885 nan 8.190 nan 0.000 0.456 118 E N 5.454 125.680 120.200 0.043 0.000 2.052 118 E HA 0.345 4.695 4.350 -0.000 0.000 0.283 118 E C -0.559 176.059 176.600 0.030 0.000 1.071 118 E CA -0.468 55.949 56.400 0.028 0.000 0.851 118 E CB 0.624 30.337 29.700 0.022 0.000 1.066 118 E HN 0.620 nan 8.360 nan 0.000 0.396 119 L N 3.729 124.969 121.223 0.027 0.000 2.467 119 L HA 0.074 4.414 4.340 -0.000 0.000 0.270 119 L C 0.444 177.326 176.870 0.020 0.000 1.205 119 L CA -0.765 54.090 54.840 0.027 0.000 0.828 119 L CB 0.121 42.195 42.059 0.024 0.000 1.101 119 L HN 0.475 nan 8.230 nan 0.000 0.479 120 L N 1.639 122.874 121.223 0.020 0.000 2.514 120 L HA 0.092 4.432 4.340 -0.000 0.000 0.280 120 L C 0.434 177.311 176.870 0.012 0.000 1.223 120 L CA 1.032 55.881 54.840 0.015 0.000 0.864 120 L CB 0.681 42.749 42.059 0.015 0.000 1.118 120 L HN 0.752 nan 8.230 nan 0.000 0.494 124 S N 1.241 116.942 115.700 0.001 0.000 2.470 124 S HA 0.213 4.683 4.470 -0.000 0.000 0.225 124 S C 0.807 175.407 174.600 0.001 0.000 1.006 124 S CA 0.671 58.871 58.200 0.001 0.000 0.934 124 S CB -0.292 62.907 63.200 -0.000 0.000 0.778 124 S HN 1.104 nan 8.310 nan 0.000 0.517 125 S N 2.253 117.953 115.700 0.000 0.000 2.448 125 S HA 0.587 5.057 4.470 -0.000 0.000 0.320 125 S C -0.171 174.430 174.600 0.001 0.000 1.071 125 S CA -0.860 57.340 58.200 0.000 0.000 1.113 125 S CB 1.278 64.478 63.200 -0.001 0.000 0.972 125 S HN 0.222 nan 8.310 nan 0.000 0.465 126 S N 3.505 119.207 115.700 0.002 0.000 2.654 126 S HA 0.596 5.066 4.470 -0.000 0.000 0.283 126 S C -0.006 174.596 174.600 0.003 0.000 1.180 126 S CA -1.150 57.052 58.200 0.004 0.000 1.021 126 S CB 0.632 63.836 63.200 0.007 0.000 1.018 126 S HN 0.793 nan 8.310 nan 0.000 0.532 127 R N 0.686 121.189 120.500 0.004 0.000 2.594 127 R HA 0.424 4.764 4.340 -0.000 0.000 0.272 127 R C -0.460 175.842 176.300 0.003 0.000 1.074 127 R CA -0.198 55.903 56.100 0.002 0.000 1.105 127 R CB 0.239 30.541 30.300 0.004 0.000 1.008 127 R HN 0.546 nan 8.270 nan 0.000 0.472 128 I N 2.846 123.414 120.570 -0.004 0.000 2.436 128 I HA 0.252 4.421 4.170 -0.000 0.000 0.289 128 I C -0.351 175.752 176.117 -0.023 0.000 1.010 128 I CA -0.821 60.475 61.300 -0.006 0.000 1.098 128 I CB 1.813 39.807 38.000 -0.010 0.000 1.266 128 I HN 0.290 nan 8.210 nan 0.000 0.434 129 V N 5.392 125.296 119.914 -0.017 0.000 2.347 129 V HA 0.450 4.570 4.120 -0.000 0.000 0.280 129 V C 0.277 176.305 176.094 -0.110 0.000 1.021 129 V CA -0.287 61.969 62.300 -0.074 0.000 0.847 129 V CB 1.531 33.355 31.823 0.002 0.000 0.990 129 V HN 0.793 nan 8.190 nan 0.000 0.444 130 T N 4.702 119.126 114.554 -0.217 0.000 2.829 130 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 130 T C -0.702 173.810 174.700 -0.313 0.000 0.999 130 T CA -0.418 61.587 62.100 -0.158 0.000 0.983 130 T CB 0.694 69.513 68.868 -0.082 0.000 0.968 130 T HN 0.677 nan 8.240 nan 0.000 0.446 131 H N 2.020 121.100 119.070 0.017 0.000 2.609 131 H HA 0.285 4.841 4.556 -0.000 0.000 0.344 131 H C -1.039 174.300 175.328 0.019 0.000 1.040 131 H CA -0.721 55.340 56.048 0.022 0.000 1.216 131 H CB 1.758 31.544 29.762 0.041 0.000 1.529 131 H HN 0.548 nan 8.280 nan 0.000 0.519 132 D N 4.519 124.986 120.400 0.112 0.000 2.454 132 D HA 0.230 4.870 4.640 -0.000 0.000 0.225 132 D C 0.476 176.841 176.300 0.108 0.000 1.081 132 D CA -0.254 53.782 54.000 0.060 0.000 0.864 132 D CB 1.495 42.268 40.800 -0.045 0.000 1.040 132 D HN 0.412 nan 8.370 nan 0.000 0.517 133 I N 3.449 124.094 120.570 0.126 0.000 2.337 133 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 133 I C -2.180 174.043 176.117 0.177 0.000 1.046 133 I CA -1.854 59.530 61.300 0.140 0.000 1.324 133 I CB 0.705 38.777 38.000 0.120 0.000 1.409 133 I HN -0.128 nan 8.210 nan 0.000 0.494 134 P HA 0.144 nan 4.420 nan 0.000 0.267 134 P C -0.718 176.680 177.300 0.164 0.000 1.209 134 P CA 0.152 63.421 63.100 0.282 0.000 0.763 134 P CB 0.407 32.232 31.700 0.208 0.000 0.816 135 I N -0.406 120.263 120.570 0.166 0.000 2.892 135 I HA 0.672 4.842 4.170 -0.000 0.000 0.306 135 I C -0.566 175.611 176.117 0.100 0.000 1.078 135 I CA -1.284 60.083 61.300 0.112 0.000 1.032 135 I CB 2.768 40.829 38.000 0.102 0.000 1.229 135 I HN 0.017 nan 8.210 nan 0.000 0.435 136 K N 3.682 124.128 120.400 0.077 0.000 2.450 136 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 136 K C -1.472 175.179 176.600 0.085 0.000 0.953 136 K CA -0.683 55.647 56.287 0.071 0.000 0.844 136 K CB 1.810 34.341 32.500 0.052 0.000 1.103 136 K HN 0.656 nan 8.250 nan 0.000 0.429 137 V N 5.649 125.620 119.914 0.095 0.000 2.572 137 V HA 0.110 4.230 4.120 -0.000 0.000 0.291 137 V C 0.451 176.630 176.094 0.141 0.000 1.039 137 V CA -0.401 61.971 62.300 0.120 0.000 1.055 137 V CB 0.683 32.577 31.823 0.118 0.000 0.969 137 V HN 0.664 nan 8.190 nan 0.000 0.482 138 I N 7.846 128.538 120.570 0.203 0.000 2.315 138 I HA 0.332 4.501 4.170 -0.000 0.000 0.291 138 I C -1.874 174.443 176.117 0.333 0.000 1.006 138 I CA -2.612 58.823 61.300 0.226 0.000 1.265 138 I CB 1.346 39.481 38.000 0.225 0.000 1.387 138 I HN 0.437 nan 8.210 nan 0.000 0.475 139 P HA 0.146 nan 4.420 nan 0.000 0.271 139 P C 0.785 177.893 177.300 -0.319 0.000 1.216 139 P CA -0.420 62.674 63.100 -0.010 0.000 0.776 139 P CB 1.089 32.758 31.700 -0.051 0.000 0.881 140 R N 3.133 123.127 120.500 -0.844 0.000 2.153 140 R HA -0.218 4.122 4.340 -0.000 0.000 0.252 140 R C 2.079 177.835 176.300 -0.906 0.000 1.158 140 R CA 2.447 57.471 56.100 -1.794 0.000 0.975 140 R CB -0.246 29.257 30.300 -1.328 0.000 0.871 140 R HN 0.570 nan 8.270 nan 0.000 0.450 141 K N 0.035 120.162 120.400 -0.456 0.000 2.147 141 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 141 K C 1.774 178.285 176.600 -0.148 0.000 1.049 141 K CA 1.452 57.593 56.287 -0.244 0.000 0.936 141 K CB -0.223 32.181 32.500 -0.160 0.000 0.722 141 K HN 0.279 nan 8.250 nan 0.000 0.446 142 L N -0.694 120.463 121.223 -0.109 0.000 2.558 142 L HA 0.093 4.433 4.340 -0.000 0.000 0.225 142 L C 1.470 178.377 176.870 0.062 0.000 1.128 142 L CA -0.322 54.515 54.840 -0.004 0.000 0.868 142 L CB -0.368 41.708 42.059 0.029 0.000 1.006 142 L HN 0.162 nan 8.230 nan 0.000 0.454 143 W N 1.290 122.413 121.300 -0.293 0.000 2.421 143 W HA -0.111 4.549 4.660 -0.000 0.000 0.270 143 W C 2.227 178.600 176.519 -0.245 0.000 1.233 143 W CA 0.269 57.333 57.345 -0.467 0.000 1.226 143 W CB -0.493 28.659 29.460 -0.514 0.000 1.121 143 W HN 0.059 nan 8.180 nan 0.000 0.579 144 K N -0.060 120.381 120.400 0.067 0.000 2.147 144 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 144 K C 0.690 177.296 176.600 0.010 0.000 1.049 144 K CA 1.186 57.490 56.287 0.030 0.000 0.936 144 K CB -0.752 31.747 32.500 -0.000 0.000 0.722 144 K HN 0.210 nan 8.250 nan 0.000 0.446 145 D N 0.418 120.823 120.400 0.008 0.000 2.434 145 D HA 0.083 4.722 4.640 -0.000 0.000 0.232 145 D C 0.350 176.667 176.300 0.029 0.000 1.166 145 D CA 0.163 54.166 54.000 0.005 0.000 0.830 145 D CB 0.175 40.977 40.800 0.002 0.000 0.960 145 D HN 0.102 nan 8.370 nan 0.000 0.497 146 L N 0.703 121.956 121.223 0.050 0.000 3.320 146 L HA 0.122 4.462 4.340 -0.000 0.000 0.331 146 L C -0.262 176.759 176.870 0.252 0.000 1.306 146 L CA -0.212 54.713 54.840 0.142 0.000 0.892 146 L CB 0.647 42.775 42.059 0.114 0.000 1.337 146 L HN -0.260 nan 8.230 nan 0.000 0.604 147 Q N 1.506 121.369 119.800 0.105 0.000 2.266 147 Q HA 0.282 4.621 4.340 -0.000 0.000 0.261 147 Q C -0.149 175.697 176.000 -0.256 0.000 0.985 147 Q CA -0.462 55.330 55.803 -0.017 0.000 0.873 147 Q CB 1.951 30.650 28.738 -0.066 0.000 1.306 147 Q HN 0.327 nan 8.270 nan 0.000 0.447 148 E N 1.686 121.390 120.200 -0.826 0.000 2.366 148 E HA 0.253 4.603 4.350 -0.000 0.000 0.266 148 E C -2.031 174.197 176.600 -0.620 0.000 1.015 148 E CA -1.564 54.228 56.400 -1.013 0.000 0.906 148 E CB -0.441 28.063 29.700 -1.993 0.000 0.979 148 E HN 0.147 nan 8.360 nan 0.000 0.443 149 P HA -0.141 nan 4.420 nan 0.000 0.266 149 P C -0.452 176.551 177.300 -0.494 0.000 1.186 149 P CA -0.165 62.559 63.100 -0.627 0.000 0.767 149 P CB 0.480 31.529 31.700 -1.085 0.000 0.820 150 V N 4.370 124.081 119.914 -0.339 0.000 2.637 150 V HA 0.113 4.233 4.120 -0.000 0.000 0.296 150 V C 0.105 176.076 176.094 -0.206 0.000 1.046 150 V CA -0.264 61.898 62.300 -0.230 0.000 1.066 150 V CB 0.890 32.615 31.823 -0.164 0.000 0.968 150 V HN 0.356 nan 8.190 nan 0.000 0.483 151 V N 6.890 126.711 119.914 -0.154 0.000 2.284 151 V HA 0.526 4.646 4.120 -0.000 0.000 0.260 151 V C -1.705 174.338 176.094 -0.084 0.000 1.084 151 V CA -1.619 60.604 62.300 -0.129 0.000 0.894 151 V CB 0.175 31.913 31.823 -0.141 0.000 1.119 151 V HN 0.877 nan 8.190 nan 0.000 0.484 152 P HA 0.180 nan 4.420 nan 0.000 0.268 152 P C -0.233 177.047 177.300 -0.034 0.000 1.204 152 P CA -0.048 63.023 63.100 -0.048 0.000 0.768 152 P CB 0.739 32.414 31.700 -0.041 0.000 0.842 153 D N 4.214 124.598 120.400 -0.026 0.000 2.583 153 D HA 0.003 4.642 4.640 -0.000 0.000 0.232 153 D C -1.617 174.674 176.300 -0.015 0.000 1.128 153 D CA 0.075 54.064 54.000 -0.018 0.000 0.859 153 D CB 0.026 40.817 40.800 -0.014 0.000 1.169 153 D HN 0.354 nan 8.370 nan 0.000 0.481 154 P HA 0.093 nan 4.420 nan 0.000 0.276 154 P C 0.234 177.517 177.300 -0.027 0.000 1.235 154 P CA -0.372 62.715 63.100 -0.022 0.000 0.772 154 P CB 1.292 32.977 31.700 -0.025 0.000 0.871 155 D N 1.250 121.633 120.400 -0.028 0.000 2.117 155 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 155 D C 0.552 176.822 176.300 -0.049 0.000 0.987 155 D CA 1.538 55.522 54.000 -0.026 0.000 0.829 155 D CB 0.271 41.056 40.800 -0.025 0.000 0.961 155 D HN 0.167 nan 8.370 nan 0.000 0.460 156 V N -0.212 119.662 119.914 -0.067 0.000 2.760 156 V HA 0.335 4.455 4.120 -0.000 0.000 0.309 156 V C -0.483 175.556 176.094 -0.092 0.000 1.077 156 V CA -0.804 61.447 62.300 -0.082 0.000 0.910 156 V CB 2.230 33.995 31.823 -0.097 0.000 1.008 156 V HN -0.090 nan 8.190 nan 0.000 0.424 157 S N 5.256 120.894 115.700 -0.104 0.000 2.659 157 S HA 0.773 5.243 4.470 -0.000 0.000 0.312 157 S C -1.070 173.422 174.600 -0.181 0.000 1.114 157 S CA -0.411 57.707 58.200 -0.135 0.000 1.063 157 S CB 0.689 63.813 63.200 -0.126 0.000 0.996 157 S HN 0.709 nan 8.310 nan 0.000 0.478 158 I N 4.237 124.702 120.570 -0.175 0.000 2.730 158 I HA 0.534 4.704 4.170 -0.000 0.000 0.298 158 I C -1.401 174.635 176.117 -0.135 0.000 1.089 158 I CA -1.156 60.043 61.300 -0.169 0.000 1.041 158 I CB 1.438 39.399 38.000 -0.065 0.000 1.235 158 I HN 0.621 nan 8.210 nan 0.000 0.423 159 Y N 5.967 126.264 120.300 -0.005 0.000 2.511 159 Y HA 0.214 4.763 4.550 -0.000 0.000 0.332 159 Y C 0.288 176.179 175.900 -0.015 0.000 1.177 159 Y CA 0.163 58.261 58.100 -0.004 0.000 1.422 159 Y CB 0.372 38.831 38.460 -0.000 0.000 1.271 159 Y HN 0.326 nan 8.280 nan 0.000 0.550 160 L N 6.234 127.548 121.223 0.152 0.000 2.453 160 L HA 0.302 4.642 4.340 -0.000 0.000 0.261 160 L C -1.668 175.179 176.870 -0.038 0.000 1.179 160 L CA -1.827 53.036 54.840 0.039 0.000 0.813 160 L CB 0.507 42.605 42.059 0.065 0.000 1.110 160 L HN 0.501 nan 8.230 nan 0.000 0.466 161 P HA 0.131 nan 4.420 nan 0.000 0.282 161 P C -0.849 176.343 177.300 -0.179 0.000 1.287 161 P CA -0.507 62.463 63.100 -0.216 0.000 0.792 161 P CB 0.655 32.025 31.700 -0.551 0.000 1.163 162 V N 1.641 121.490 119.914 -0.109 0.000 2.506 162 V HA -0.123 3.997 4.120 -0.000 0.000 0.296 162 V C 2.248 178.265 176.094 -0.128 0.000 1.004 162 V CA 0.572 62.819 62.300 -0.088 0.000 1.150 162 V CB -1.034 30.770 31.823 -0.033 0.000 0.911 162 V HN 0.417 nan 8.190 nan 0.000 0.476 163 L N 4.074 125.206 121.223 -0.152 0.000 2.079 163 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 163 L C 2.458 179.233 176.870 -0.158 0.000 1.081 163 L CA 1.571 56.295 54.840 -0.192 0.000 0.752 163 L CB -0.544 41.364 42.059 -0.251 0.000 0.896 163 L HN 0.658 nan 8.230 nan 0.000 0.433 164 K N -0.460 119.866 120.400 -0.123 0.000 2.063 164 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 164 K C 1.119 177.690 176.600 -0.048 0.000 1.048 164 K CA 1.106 57.338 56.287 -0.091 0.000 0.928 164 K CB -0.425 32.031 32.500 -0.073 0.000 0.713 164 K HN 0.324 nan 8.250 nan 0.000 0.442 168 S N 1.162 116.853 115.700 -0.014 0.000 2.359 168 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 168 S C 1.783 176.390 174.600 0.012 0.000 1.035 168 S CA 1.876 60.075 58.200 -0.002 0.000 1.018 168 S CB -0.216 62.987 63.200 0.005 0.000 0.876 168 S HN 0.230 nan 8.310 nan 0.000 0.448 169 V N 2.020 121.959 119.914 0.041 0.000 2.261 169 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 169 V C 2.560 178.676 176.094 0.036 0.000 1.047 169 V CA 1.822 64.150 62.300 0.048 0.000 1.015 169 V CB -0.975 30.911 31.823 0.105 0.000 0.642 169 V HN 0.584 nan 8.190 nan 0.000 0.446 170 V N -1.468 118.468 119.914 0.036 0.000 2.626 170 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 170 V C 2.107 178.208 176.094 0.011 0.000 1.067 170 V CA 2.136 64.451 62.300 0.025 0.000 1.081 170 V CB -0.534 31.301 31.823 0.020 0.000 0.686 170 V HN 0.605 nan 8.190 nan 0.000 0.468 171 E N 0.566 120.766 120.200 0.000 0.000 2.023 171 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 171 E C 1.104 177.705 176.600 0.001 0.000 1.003 171 E CA 1.155 57.552 56.400 -0.006 0.000 0.809 171 E CB 0.052 29.743 29.700 -0.014 0.000 0.755 171 E HN 0.532 nan 8.360 nan 0.000 0.449 175 N N 1.482 120.192 118.700 0.016 0.000 2.459 175 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 175 N C 1.324 176.842 175.510 0.013 0.000 1.046 175 N CA 1.020 54.078 53.050 0.013 0.000 0.904 175 N CB 0.217 38.708 38.487 0.007 0.000 0.964 175 N HN 0.313 nan 8.380 nan 0.000 0.444 176 I N -1.491 119.088 120.570 0.015 0.000 3.339 176 I HA 0.136 4.305 4.170 -0.000 0.000 0.285 176 I C 0.815 176.943 176.117 0.017 0.000 1.201 176 I CA 0.411 61.718 61.300 0.013 0.000 1.434 176 I CB -0.414 37.591 38.000 0.009 0.000 1.152 176 I HN -0.149 nan 8.210 nan 0.000 0.443 177 S N 1.065 116.783 115.700 0.031 0.000 2.567 177 S HA 0.313 4.783 4.470 -0.000 0.000 0.270 177 S C -0.407 174.245 174.600 0.087 0.000 1.152 177 S CA -0.448 57.781 58.200 0.048 0.000 0.835 177 S CB 1.097 64.322 63.200 0.042 0.000 1.115 177 S HN 0.252 nan 8.310 nan 0.000 0.459 178 N N 0.636 119.426 118.700 0.149 0.000 2.205 178 N HA 0.245 4.984 4.740 -0.000 0.000 0.201 178 N C -0.446 175.206 175.510 0.237 0.000 1.128 178 N CA 0.009 53.164 53.050 0.175 0.000 0.867 178 N CB -0.139 38.447 38.487 0.164 0.000 0.996 178 N HN 0.438 nan 8.380 nan 0.000 0.503 179 H N 0.289 119.384 119.070 0.041 0.000 2.473 179 H HA 0.635 5.190 4.556 -0.000 0.000 0.327 179 H C -0.882 174.461 175.328 0.025 0.000 1.105 179 H CA -0.898 55.180 56.048 0.051 0.000 1.280 179 H CB 1.422 31.226 29.762 0.070 0.000 1.450 179 H HN 0.128 nan 8.280 nan 0.000 0.492 180 L N 2.882 124.152 121.223 0.078 0.000 2.455 180 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 180 L C -1.499 175.326 176.870 -0.075 0.000 0.968 180 L CA -0.754 54.094 54.840 0.014 0.000 0.827 180 L CB 1.818 43.896 42.059 0.032 0.000 1.317 180 L HN 0.412 nan 8.230 nan 0.000 0.407 181 V N 5.581 125.408 119.914 -0.145 0.000 2.417 181 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 181 V C -0.279 175.762 176.094 -0.089 0.000 1.024 181 V CA -0.396 61.763 62.300 -0.235 0.000 0.861 181 V CB 1.637 33.230 31.823 -0.383 0.000 0.985 181 V HN 0.647 nan 8.190 nan 0.000 0.436 182 I N 5.439 125.982 120.570 -0.045 0.000 2.406 182 I HA 0.642 4.812 4.170 -0.000 0.000 0.290 182 I C -0.326 175.788 176.117 -0.006 0.000 0.999 182 I CA -0.084 61.218 61.300 0.004 0.000 1.124 182 I CB 1.282 39.306 38.000 0.041 0.000 1.289 182 I HN 0.895 nan 8.210 nan 0.000 0.441 183 E N 7.064 127.268 120.200 0.007 0.000 2.367 183 E HA 0.864 5.214 4.350 -0.000 0.000 0.273 183 E C -1.867 174.740 176.600 0.012 0.000 0.903 183 E CA -1.109 55.291 56.400 0.001 0.000 0.764 183 E CB 2.422 32.125 29.700 0.004 0.000 1.252 183 E HN 0.655 nan 8.360 nan 0.000 0.446 184 A N 1.861 124.672 122.820 -0.015 0.000 2.599 184 A HA 0.686 5.005 4.320 -0.000 0.000 0.290 184 A C -1.594 175.962 177.584 -0.047 0.000 1.101 184 A CA -0.724 51.307 52.037 -0.010 0.000 0.674 184 A CB 1.596 20.587 19.000 -0.015 0.000 1.277 184 A HN 0.869 nan 8.150 nan 0.000 0.419 185 N N -1.315 117.366 118.700 -0.032 0.000 3.102 185 N HA 0.493 5.233 4.740 -0.000 0.000 0.299 185 N C -0.387 175.104 175.510 -0.033 0.000 1.482 185 N CA -0.744 52.274 53.050 -0.053 0.000 0.785 185 N CB 0.243 38.710 38.487 -0.033 0.000 1.680 185 N HN 0.248 nan 8.380 nan 0.000 0.594 186 L N -0.451 120.755 121.223 -0.028 0.000 2.599 186 L HA 0.184 4.524 4.340 -0.000 0.000 0.230 186 L C 0.549 177.423 176.870 0.007 0.000 1.141 186 L CA 1.062 55.893 54.840 -0.016 0.000 0.877 186 L CB -1.609 40.443 42.059 -0.011 0.000 1.009 186 L HN 0.742 nan 8.230 nan 0.000 0.447 187 D N -0.001 120.409 120.400 0.016 0.000 2.358 187 D HA 0.231 4.871 4.640 -0.000 0.000 0.224 187 D C 1.490 177.815 176.300 0.042 0.000 1.123 187 D CA 0.531 54.548 54.000 0.029 0.000 0.833 187 D CB 0.276 41.094 40.800 0.030 0.000 0.946 187 D HN 0.303 nan 8.370 nan 0.000 0.505 188 G N 0.822 109.649 108.800 0.045 0.000 2.147 188 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 188 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 188 G C -0.013 174.938 174.900 0.084 0.000 1.005 188 G CA 0.108 45.250 45.100 0.070 0.000 0.713 188 G HN 0.443 nan 8.290 nan 0.000 0.515 189 E N -0.790 119.455 120.200 0.075 0.000 2.183 189 E HA 0.723 5.073 4.350 -0.000 0.000 0.271 189 E C -0.368 176.298 176.600 0.110 0.000 0.919 189 E CA -0.777 55.686 56.400 0.105 0.000 0.781 189 E CB 2.421 32.176 29.700 0.091 0.000 1.140 189 E HN 0.291 nan 8.360 nan 0.000 0.402 190 L N 3.023 124.349 121.223 0.172 0.000 2.436 190 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 190 L C -1.654 175.364 176.870 0.247 0.000 0.974 190 L CA -0.668 54.272 54.840 0.166 0.000 0.826 190 L CB 1.520 43.654 42.059 0.126 0.000 1.291 190 L HN 0.462 nan 8.230 nan 0.000 0.406 191 N N 5.302 124.095 118.700 0.154 0.000 2.269 191 N HA 0.599 5.339 4.740 -0.000 0.000 0.304 191 N C -1.414 174.140 175.510 0.074 0.000 1.072 191 N CA -0.401 52.702 53.050 0.089 0.000 0.802 191 N CB 2.809 41.288 38.487 -0.014 0.000 1.348 191 N HN 0.523 nan 8.380 nan 0.000 0.484 192 L N 1.096 122.354 121.223 0.058 0.000 2.322 192 L HA 0.523 4.862 4.340 -0.000 0.000 0.281 192 L C 0.125 176.975 176.870 -0.034 0.000 1.014 192 L CA -0.523 54.347 54.840 0.050 0.000 0.815 192 L CB 1.616 43.752 42.059 0.128 0.000 1.247 192 L HN 0.338 nan 8.230 nan 0.000 0.421 193 K N 5.003 125.380 120.400 -0.039 0.000 2.501 193 K HA 0.646 4.966 4.320 -0.000 0.000 0.252 193 K C -1.546 175.030 176.600 -0.040 0.000 0.934 193 K CA -0.580 55.672 56.287 -0.057 0.000 0.797 193 K CB 2.438 34.895 32.500 -0.072 0.000 1.270 193 K HN 0.648 nan 8.250 nan 0.000 0.431 194 I N -0.097 120.459 120.570 -0.024 0.000 2.545 194 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 194 I C -1.129 174.988 176.117 -0.000 0.000 1.040 194 I CA -0.670 60.630 61.300 -0.001 0.000 1.068 194 I CB 2.276 40.285 38.000 0.014 0.000 1.251 194 I HN 0.528 nan 8.210 nan 0.000 0.424 195 E N 4.441 124.648 120.200 0.012 0.000 2.244 195 E HA 0.454 4.803 4.350 -0.000 0.000 0.260 195 E C -0.975 175.630 176.600 0.008 0.000 0.884 195 E CA -0.629 55.778 56.400 0.012 0.000 0.777 195 E CB 2.564 32.278 29.700 0.022 0.000 1.197 195 E HN 0.867 nan 8.360 nan 0.000 0.416 196 T N -1.223 113.331 114.554 0.000 0.000 2.888 196 T HA 0.267 4.617 4.350 -0.000 0.000 0.288 196 T C 0.961 175.658 174.700 -0.005 0.000 1.063 196 T CA -0.752 61.343 62.100 -0.010 0.000 1.010 196 T CB 1.885 70.746 68.868 -0.012 0.000 1.214 196 T HN 0.437 nan 8.240 nan 0.000 0.533 197 E N -0.225 119.969 120.200 -0.009 0.000 2.058 197 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 197 E C 1.497 178.096 176.600 -0.002 0.000 0.997 197 E CA 1.257 57.654 56.400 -0.005 0.000 0.801 197 E CB -0.172 29.524 29.700 -0.007 0.000 0.746 197 E HN 0.662 nan 8.360 nan 0.000 0.450 198 L N 0.404 121.625 121.223 -0.003 0.000 2.607 198 L HA 0.223 4.563 4.340 -0.000 0.000 0.228 198 L C 0.172 177.042 176.870 -0.001 0.000 1.123 198 L CA -0.272 54.567 54.840 -0.001 0.000 0.890 198 L CB 1.426 43.484 42.059 -0.002 0.000 1.103 198 L HN -0.031 nan 8.230 nan 0.000 0.468 199 V N -1.034 118.879 119.914 -0.001 0.000 2.966 199 V HA 0.370 4.489 4.120 -0.000 0.000 0.288 199 V C -1.641 174.453 176.094 -0.000 0.000 1.380 199 V CA -0.808 61.491 62.300 -0.000 0.000 0.966 199 V CB 1.788 33.610 31.823 -0.001 0.000 1.115 199 V HN 0.022 nan 8.190 nan 0.000 0.436 200 C N 5.266 124.566 119.300 -0.000 0.000 2.561 200 C HA 0.939 5.399 4.460 -0.000 0.000 0.319 200 C C -0.376 174.609 174.990 -0.008 0.000 1.198 200 C CA -0.613 58.404 59.018 -0.002 0.000 1.665 200 C CB 1.536 29.278 27.740 0.002 0.000 2.258 200 C HN 0.835 nan 8.230 nan 0.000 0.493 201 V N 2.236 122.139 119.914 -0.017 0.000 2.733 201 V HA 0.638 4.758 4.120 -0.000 0.000 0.306 201 V C -0.450 175.610 176.094 -0.058 0.000 1.084 201 V CA -0.193 62.089 62.300 -0.030 0.000 0.905 201 V CB 2.285 34.094 31.823 -0.025 0.000 1.010 201 V HN 0.977 nan 8.190 nan 0.000 0.424 202 T N 2.562 117.059 114.554 -0.095 0.000 2.879 202 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 202 T C -0.349 174.167 174.700 -0.308 0.000 0.993 202 T CA -0.381 61.597 62.100 -0.204 0.000 0.975 202 T CB 1.641 70.359 68.868 -0.250 0.000 0.981 202 T HN 0.633 nan 8.240 nan 0.000 0.439 203 T N 4.056 118.423 114.554 -0.312 0.000 2.758 203 T HA 0.336 4.686 4.350 -0.000 0.000 0.285 203 T C -0.427 174.001 174.700 -0.454 0.000 0.981 203 T CA -0.650 61.241 62.100 -0.349 0.000 0.965 203 T CB 0.280 68.989 68.868 -0.266 0.000 0.927 203 T HN 0.470 nan 8.240 nan 0.000 0.448 204 H N 3.456 122.367 119.070 -0.265 0.000 2.640 204 H HA 0.303 4.859 4.556 -0.000 0.000 0.297 204 H C -0.700 174.450 175.328 -0.296 0.000 1.073 204 H CA -0.325 55.614 56.048 -0.181 0.000 1.305 204 H CB 0.389 30.092 29.762 -0.098 0.000 1.404 204 H HN 0.441 nan 8.280 nan 0.000 0.459 205 F N 3.133 123.148 119.950 0.108 0.000 2.421 205 F HA 0.312 4.839 4.527 -0.000 0.000 0.337 205 F C 0.696 176.541 175.800 0.075 0.000 1.105 205 F CA -0.632 57.412 58.000 0.073 0.000 1.049 205 F CB 1.562 40.593 39.000 0.051 0.000 1.139 205 F HN 0.444 nan 8.300 nan 0.000 0.479 206 K N 0.173 120.709 120.400 0.226 0.000 2.469 206 K HA 0.468 4.788 4.320 -0.000 0.000 0.268 206 K C -1.056 175.618 176.600 0.123 0.000 1.027 206 K CA -0.845 55.529 56.287 0.145 0.000 0.893 206 K CB 1.611 34.163 32.500 0.087 0.000 1.460 206 K HN 0.435 nan 8.250 nan 0.000 0.449 207 D N 0.477 120.932 120.400 0.092 0.000 2.772 207 D HA -0.160 4.480 4.640 -0.000 0.000 0.233 207 D C 0.656 177.010 176.300 0.090 0.000 1.143 207 D CA 0.846 54.893 54.000 0.078 0.000 0.700 207 D CB -1.056 39.780 40.800 0.060 0.000 1.076 207 D HN 0.558 nan 8.370 nan 0.000 0.430 208 L N -0.579 120.711 121.223 0.113 0.000 2.270 208 L HA 0.148 4.488 4.340 -0.000 0.000 0.210 208 L C 1.592 178.581 176.870 0.199 0.000 1.104 208 L CA 1.021 55.940 54.840 0.132 0.000 0.804 208 L CB -0.253 41.885 42.059 0.132 0.000 0.937 208 L HN 0.392 nan 8.230 nan 0.000 0.450 209 G N 0.549 109.464 108.800 0.192 0.000 2.712 209 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 209 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 209 G C -1.097 173.972 174.900 0.282 0.000 1.321 209 G CA -0.692 44.576 45.100 0.280 0.000 0.813 209 G HN 0.336 nan 8.290 nan 0.000 0.599 210 N N 0.991 119.771 118.700 0.134 0.000 2.262 210 N HA 0.778 5.518 4.740 -0.000 0.000 0.295 210 N C -2.642 172.745 175.510 -0.205 0.000 1.161 210 N CA -1.195 51.757 53.050 -0.163 0.000 0.767 210 N CB 2.724 41.161 38.487 -0.083 0.000 1.499 210 N HN 0.601 nan 8.380 nan 0.000 0.476 211 P HA 0.347 nan 4.420 nan 0.000 0.285 211 P C -2.512 174.746 177.300 -0.071 0.000 1.259 211 P CA -0.936 62.035 63.100 -0.214 0.000 0.794 211 P CB 0.174 31.692 31.700 -0.304 0.000 0.940 212 P HA 0.129 nan 4.420 nan 0.000 0.269 212 P C 0.252 177.550 177.300 -0.004 0.000 1.211 212 P CA 0.155 63.261 63.100 0.010 0.000 0.781 212 P CB 0.161 31.881 31.700 0.032 0.000 0.877 225 E N 1.933 122.211 120.200 0.130 0.000 2.423 225 E HA 0.168 4.518 4.350 -0.000 0.000 0.198 225 E C 0.333 176.995 176.600 0.103 0.000 1.038 225 E CA -0.187 56.267 56.400 0.090 0.000 1.011 225 E CB -0.270 29.464 29.700 0.056 0.000 1.118 225 E HN 0.813 nan 8.360 nan 0.000 0.451 229 E N 0.404 120.603 120.200 -0.002 0.000 2.404 229 E HA 0.876 5.226 4.350 -0.000 0.000 0.264 229 E C -1.267 175.364 176.600 0.051 0.000 0.946 229 E CA -1.169 55.243 56.400 0.020 0.000 0.806 229 E CB 2.357 32.083 29.700 0.043 0.000 1.334 229 E HN 1.690 nan 8.360 nan 0.000 0.429 230 V N 0.675 120.629 119.914 0.066 0.000 2.915 230 V HA 0.195 4.314 4.120 -0.000 0.000 0.282 230 V C -1.890 174.273 176.094 0.115 0.000 1.445 230 V CA -0.501 61.866 62.300 0.112 0.000 0.953 230 V CB 1.798 33.650 31.823 0.049 0.000 1.140 230 V HN 0.834 nan 8.190 nan 0.000 0.440 231 H N 6.713 125.794 119.070 0.018 0.000 2.620 231 H HA 0.646 5.202 4.556 -0.000 0.000 0.313 231 H C 0.046 175.372 175.328 -0.003 0.000 1.075 231 H CA 0.555 56.614 56.048 0.019 0.000 1.397 231 H CB 1.453 31.233 29.762 0.029 0.000 1.446 231 H HN 0.784 nan 8.280 nan 0.000 0.493 232 I N -0.761 119.847 120.570 0.063 0.000 3.074 232 I HA 0.313 4.483 4.170 -0.000 0.000 0.310 232 I C -0.465 175.639 176.117 -0.021 0.000 1.153 232 I CA -1.222 60.097 61.300 0.032 0.000 0.993 232 I CB 2.505 40.545 38.000 0.067 0.000 1.237 232 I HN 0.309 nan 8.210 nan 0.000 0.443 233 D N 2.663 123.053 120.400 -0.017 0.000 2.358 233 D HA 0.177 4.817 4.640 -0.000 0.000 0.258 233 D C 0.821 177.142 176.300 0.035 0.000 1.223 233 D CA 0.245 54.229 54.000 -0.026 0.000 0.886 233 D CB 1.347 42.149 40.800 0.003 0.000 1.120 233 D HN 0.733 nan 8.370 nan 0.000 0.482 234 I N 4.394 124.988 120.570 0.038 0.000 2.286 234 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 234 I C 2.163 178.313 176.117 0.056 0.000 1.115 234 I CA 0.878 62.211 61.300 0.055 0.000 1.392 234 I CB 0.211 38.245 38.000 0.058 0.000 1.065 234 I HN 0.370 nan 8.210 nan 0.000 0.418 235 R N 0.553 121.085 120.500 0.055 0.000 2.127 235 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 235 R C 2.154 178.494 176.300 0.068 0.000 1.134 235 R CA 1.426 57.557 56.100 0.052 0.000 0.975 235 R CB -0.200 30.132 30.300 0.052 0.000 0.865 235 R HN 0.396 nan 8.270 nan 0.000 0.447 236 K N 0.349 120.807 120.400 0.097 0.000 2.167 236 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 236 K C 2.036 178.724 176.600 0.147 0.000 1.052 236 K CA 0.622 57.004 56.287 0.157 0.000 0.956 236 K CB -0.026 32.594 32.500 0.199 0.000 0.735 236 K HN 0.179 nan 8.250 nan 0.000 0.451 237 L N 1.351 122.643 121.223 0.114 0.000 2.109 237 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 237 L C 2.148 179.022 176.870 0.008 0.000 1.086 237 L CA 0.962 55.857 54.840 0.092 0.000 0.760 237 L CB -0.132 41.989 42.059 0.103 0.000 0.910 237 L HN 0.268 nan 8.230 nan 0.000 0.437 238 L N -0.201 121.022 121.223 0.000 0.000 2.017 238 L HA -0.300 4.040 4.340 -0.000 0.000 0.208 238 L C 2.590 179.409 176.870 -0.085 0.000 1.073 238 L CA 1.625 56.438 54.840 -0.045 0.000 0.745 238 L CB -0.183 41.865 42.059 -0.018 0.000 0.894 238 L HN 0.451 nan 8.230 nan 0.000 0.432 239 Q N -0.534 119.242 119.800 -0.040 0.000 2.045 239 Q HA -0.319 4.021 4.340 -0.000 0.000 0.206 239 Q C 2.145 178.048 176.000 -0.162 0.000 0.991 239 Q CA 2.630 58.404 55.803 -0.049 0.000 0.851 239 Q CB -0.417 28.352 28.738 0.052 0.000 0.911 239 Q HN 0.473 nan 8.270 nan 0.000 0.418 240 F N 0.556 120.241 119.950 -0.443 0.000 2.095 240 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 240 F C 1.560 177.062 175.800 -0.497 0.000 1.104 240 F CA 1.577 59.125 58.000 -0.753 0.000 1.232 240 F CB -0.333 37.964 39.000 -1.171 0.000 0.987 240 F HN 0.114 nan 8.300 nan 0.000 0.475 241 L N -0.023 120.762 121.223 -0.730 0.000 2.093 241 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 241 L C 2.817 179.402 176.870 -0.476 0.000 1.085 241 L CA 1.033 55.444 54.840 -0.715 0.000 0.755 241 L CB -1.206 40.609 42.059 -0.406 0.000 0.904 241 L HN 0.255 nan 8.230 nan 0.000 0.435 242 A N 0.368 122.995 122.820 -0.323 0.000 1.972 242 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 242 A C 2.393 179.835 177.584 -0.236 0.000 1.169 242 A CA 1.649 53.552 52.037 -0.222 0.000 0.635 242 A CB -1.126 17.786 19.000 -0.145 0.000 0.810 242 A HN 0.441 nan 8.150 nan 0.000 0.446 243 G N -0.918 107.708 108.800 -0.290 0.000 2.408 243 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.217 243 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.217 243 G C 0.725 175.464 174.900 -0.267 0.000 1.150 243 G CA 0.260 45.213 45.100 -0.245 0.000 0.776 243 G HN 0.469 nan 8.290 nan 0.000 0.542 244 Q N 0.552 120.116 119.800 -0.394 0.000 2.276 244 Q HA 0.133 4.472 4.340 -0.000 0.000 0.267 244 Q C 1.036 176.885 176.000 -0.252 0.000 1.135 244 Q CA 0.008 55.605 55.803 -0.344 0.000 0.910 244 Q CB 1.474 29.922 28.738 -0.483 0.000 1.271 244 Q HN 0.403 nan 8.270 nan 0.000 0.417 245 Q N 2.471 122.163 119.800 -0.181 0.000 2.245 245 Q HA -0.025 4.315 4.340 -0.000 0.000 0.201 245 Q C 0.330 176.242 176.000 -0.146 0.000 0.955 245 Q CA 0.664 56.383 55.803 -0.140 0.000 0.870 245 Q CB 0.616 29.299 28.738 -0.093 0.000 0.945 245 Q HN 0.525 nan 8.270 nan 0.000 0.461 246 V N -2.721 117.082 119.914 -0.184 0.000 3.078 246 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 246 V C -0.595 175.332 176.094 -0.279 0.000 1.138 246 V CA -1.285 60.891 62.300 -0.207 0.000 1.007 246 V CB 1.676 33.382 31.823 -0.195 0.000 1.045 246 V HN 0.174 nan 8.190 nan 0.000 0.432 247 N N 3.972 122.532 118.700 -0.234 0.000 2.427 247 N HA 0.236 4.975 4.740 -0.000 0.000 0.269 247 N C -2.087 173.251 175.510 -0.287 0.000 1.235 247 N CA -1.037 51.882 53.050 -0.219 0.000 0.934 247 N CB 0.747 39.145 38.487 -0.147 0.000 1.121 247 N HN 0.721 nan 8.380 nan 0.000 0.480 248 P HA -0.014 nan 4.420 nan 0.000 0.267 248 P C 0.522 177.787 177.300 -0.060 0.000 1.200 248 P CA -0.191 62.766 63.100 -0.238 0.000 0.772 248 P CB 0.950 32.599 31.700 -0.085 0.000 0.855 249 T N 1.146 115.762 114.554 0.103 0.000 2.555 249 T HA -0.184 4.166 4.350 -0.000 0.000 0.264 249 T C 0.891 175.625 174.700 0.057 0.000 1.083 249 T CA 1.423 63.588 62.100 0.109 0.000 1.179 249 T CB -0.279 68.686 68.868 0.163 0.000 0.863 249 T HN 0.500 nan 8.240 nan 0.000 0.412 250 K N 1.256 121.711 120.400 0.092 0.000 2.307 250 K HA 0.580 4.899 4.320 -0.000 0.000 0.263 250 K C -1.750 174.920 176.600 0.117 0.000 0.973 250 K CA -0.640 55.709 56.287 0.103 0.000 0.846 250 K CB 1.326 33.900 32.500 0.123 0.000 1.100 250 K HN 0.249 nan 8.250 nan 0.000 0.438 251 A N 6.195 129.095 122.820 0.134 0.000 2.375 251 A HA 0.475 4.795 4.320 -0.000 0.000 0.291 251 A C -1.385 176.303 177.584 0.173 0.000 1.160 251 A CA -0.757 51.361 52.037 0.136 0.000 0.747 251 A CB 0.592 19.645 19.000 0.088 0.000 1.170 251 A HN 0.734 nan 8.150 nan 0.000 0.458 252 L N 1.725 123.018 121.223 0.117 0.000 2.346 252 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 252 L C -0.464 176.385 176.870 -0.036 0.000 1.006 252 L CA -0.689 54.172 54.840 0.034 0.000 0.817 252 L CB 1.966 44.007 42.059 -0.030 0.000 1.272 252 L HN 0.753 nan 8.230 nan 0.000 0.421 253 C N 4.051 123.305 119.300 -0.078 0.000 2.281 253 C HA 0.527 4.987 4.460 -0.000 0.000 0.325 253 C C -0.601 174.234 174.990 -0.260 0.000 1.282 253 C CA -0.661 58.219 59.018 -0.230 0.000 1.640 253 C CB -0.118 27.561 27.740 -0.101 0.000 2.288 253 C HN 0.709 nan 8.230 nan 0.000 0.507 254 N N 6.247 124.745 118.700 -0.336 0.000 2.407 254 N HA 0.550 5.290 4.740 -0.000 0.000 0.277 254 N C -1.029 174.375 175.510 -0.177 0.000 0.995 254 N CA -0.138 52.807 53.050 -0.176 0.000 0.903 254 N CB 1.609 40.080 38.487 -0.026 0.000 1.218 254 N HN 0.646 nan 8.380 nan 0.000 0.487 255 I N 1.138 121.629 120.570 -0.131 0.000 2.493 255 I HA 0.373 4.543 4.170 -0.000 0.000 0.298 255 I C -0.187 175.895 176.117 -0.058 0.000 0.998 255 I CA -1.060 60.177 61.300 -0.106 0.000 1.137 255 I CB 2.181 40.120 38.000 -0.100 0.000 1.310 255 I HN -0.007 nan 8.210 nan 0.000 0.445 256 V N 5.032 124.924 119.914 -0.037 0.000 2.304 256 V HA 0.175 4.295 4.120 -0.000 0.000 0.278 256 V C 0.105 176.196 176.094 -0.005 0.000 1.018 256 V CA -0.777 61.514 62.300 -0.016 0.000 0.814 256 V CB 1.078 32.897 31.823 -0.008 0.000 1.021 256 V HN 0.728 nan 8.190 nan 0.000 0.440 257 N N 5.281 123.980 118.700 -0.001 0.000 2.030 257 N HA -0.143 4.597 4.740 -0.000 0.000 0.292 257 N C 1.085 176.612 175.510 0.028 0.000 1.315 257 N CA 1.106 54.166 53.050 0.018 0.000 0.810 257 N CB -0.013 38.494 38.487 0.033 0.000 1.048 257 N HN 0.697 nan 8.380 nan 0.000 0.492 258 N N -0.444 118.282 118.700 0.044 0.000 2.732 258 N HA -0.225 4.514 4.740 -0.000 0.000 0.250 258 N C -0.813 174.714 175.510 0.028 0.000 1.097 258 N CA 1.145 54.223 53.050 0.046 0.000 0.812 258 N CB -0.350 38.156 38.487 0.031 0.000 1.148 258 N HN 0.570 nan 8.380 nan 0.000 0.572 262 H N 6.083 124.831 119.070 -0.538 0.000 2.658 262 H HA 0.754 5.310 4.556 -0.000 0.000 0.337 262 H C -1.820 173.072 175.328 -0.726 0.000 1.009 262 H CA -0.722 54.981 56.048 -0.574 0.000 1.231 262 H CB 1.351 30.907 29.762 -0.344 0.000 1.508 262 H HN 0.505 nan 8.280 nan 0.000 0.517 263 F N 3.105 122.536 119.950 -0.865 0.000 2.420 263 F HA 0.259 4.786 4.527 -0.000 0.000 0.342 263 F C -0.012 175.297 175.800 -0.818 0.000 1.113 263 F CA -0.676 56.876 58.000 -0.748 0.000 1.059 263 F CB 1.516 40.036 39.000 -0.799 0.000 1.128 263 F HN 0.599 nan 8.300 nan 0.000 0.475 264 D N 3.761 123.946 120.400 -0.357 0.000 2.469 264 D HA 0.481 5.120 4.640 -0.000 0.000 0.251 264 D C -1.575 174.747 176.300 0.037 0.000 1.173 264 D CA -0.261 53.636 54.000 -0.171 0.000 0.882 264 D CB 0.731 41.444 40.800 -0.146 0.000 1.129 264 D HN 0.181 nan 8.370 nan 0.000 0.549 265 L N 3.135 124.426 121.223 0.114 0.000 2.334 265 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 265 L C -0.870 176.096 176.870 0.161 0.000 1.013 265 L CA -1.026 53.903 54.840 0.149 0.000 0.816 265 L CB 1.744 43.908 42.059 0.177 0.000 1.278 265 L HN 0.479 nan 8.230 nan 0.000 0.431 266 L N 3.179 124.499 121.223 0.161 0.000 2.492 266 L HA 0.412 4.752 4.340 -0.000 0.000 0.258 266 L C -1.459 175.533 176.870 0.203 0.000 1.028 266 L CA -0.271 54.670 54.840 0.168 0.000 0.900 266 L CB 0.486 42.628 42.059 0.138 0.000 1.191 266 L HN 0.612 nan 8.230 nan 0.000 0.459 267 H N 4.037 123.167 119.070 0.099 0.000 2.685 267 H HA 0.484 5.039 4.556 -0.000 0.000 0.307 267 H C -0.631 174.771 175.328 0.123 0.000 1.017 267 H CA -0.105 55.992 56.048 0.082 0.000 1.237 267 H CB 0.618 30.419 29.762 0.064 0.000 1.409 267 H HN 0.660 nan 8.280 nan 0.000 0.488 268 E N 4.872 124.939 120.200 -0.222 0.000 2.313 268 E HA -0.233 4.117 4.350 -0.000 0.000 0.190 268 E C -0.378 176.252 176.600 0.049 0.000 1.406 268 E CA 0.657 56.950 56.400 -0.178 0.000 0.668 268 E CB -0.950 28.532 29.700 -0.364 0.000 1.135 268 E HN 1.081 nan 8.360 nan 0.000 0.375 269 D N -3.295 117.137 120.400 0.054 0.000 3.059 269 D HA -0.256 4.384 4.640 -0.000 0.000 0.222 269 D C -0.137 176.257 176.300 0.157 0.000 1.185 269 D CA 1.186 55.242 54.000 0.094 0.000 0.904 269 D CB -1.428 39.410 40.800 0.063 0.000 1.122 269 D HN 0.213 nan 8.370 nan 0.000 0.410 270 V N 1.414 121.440 119.914 0.186 0.000 2.326 270 V HA 0.333 4.452 4.120 -0.000 0.000 0.281 270 V C 0.690 176.894 176.094 0.183 0.000 1.015 270 V CA -0.193 62.226 62.300 0.199 0.000 0.823 270 V CB 1.487 33.444 31.823 0.223 0.000 1.009 270 V HN 0.435 nan 8.190 nan 0.000 0.436 271 S N 6.081 121.888 115.700 0.178 0.000 2.586 271 S HA 0.756 5.225 4.470 -0.000 0.000 0.274 271 S C -0.847 173.879 174.600 0.209 0.000 1.281 271 S CA -0.513 57.806 58.200 0.197 0.000 1.035 271 S CB 1.611 64.943 63.200 0.219 0.000 0.962 271 S HN 0.620 nan 8.310 nan 0.000 0.512 272 L N 2.452 123.810 121.223 0.224 0.000 2.439 272 L HA 0.514 4.854 4.340 -0.000 0.000 0.270 272 L C -1.446 175.582 176.870 0.263 0.000 0.972 272 L CA -0.206 54.784 54.840 0.249 0.000 0.836 272 L CB 1.967 44.166 42.059 0.233 0.000 1.255 272 L HN 0.730 nan 8.230 nan 0.000 0.404 273 Q N 4.735 124.736 119.800 0.334 0.000 2.368 273 Q HA 0.322 4.661 4.340 -0.000 0.000 0.263 273 Q C -1.592 174.496 176.000 0.148 0.000 1.009 273 Q CA -0.160 55.778 55.803 0.225 0.000 0.818 273 Q CB 1.881 30.907 28.738 0.480 0.000 1.239 273 Q HN 0.653 nan 8.270 nan 0.000 0.464 274 Y N 2.078 122.229 120.300 -0.248 0.000 2.360 274 Y HA 0.510 5.060 4.550 -0.000 0.000 0.337 274 Y C -1.145 174.534 175.900 -0.370 0.000 1.039 274 Y CA -0.919 57.086 58.100 -0.159 0.000 1.109 274 Y CB 1.012 39.272 38.460 -0.333 0.000 1.201 274 Y HN 0.444 nan 8.280 nan 0.000 0.458 275 F N 6.429 126.322 119.950 -0.095 0.000 2.507 275 F HA 0.527 5.054 4.527 -0.000 0.000 0.328 275 F C -0.811 174.978 175.800 -0.019 0.000 1.136 275 F CA -0.736 57.268 58.000 0.006 0.000 0.930 275 F CB 1.221 40.203 39.000 -0.030 0.000 1.166 275 F HN 0.181 nan 8.300 nan 0.000 0.436 276 I N 5.800 126.493 120.570 0.205 0.000 2.410 276 I HA 0.342 4.512 4.170 -0.000 0.000 0.286 276 I C -2.336 173.850 176.117 0.114 0.000 1.009 276 I CA -2.101 59.307 61.300 0.181 0.000 1.111 276 I CB 1.870 40.020 38.000 0.250 0.000 1.262 276 I HN 0.283 nan 8.210 nan 0.000 0.443 277 P HA 0.256 nan 4.420 nan 0.000 0.276 277 P C -0.314 177.015 177.300 0.048 0.000 1.244 277 P CA -0.301 62.833 63.100 0.056 0.000 0.801 277 P CB 1.214 32.936 31.700 0.037 0.000 1.006 278 A N 1.925 124.768 122.820 0.038 0.000 2.409 278 A HA 0.201 4.521 4.320 -0.000 0.000 0.246 278 A C 0.278 177.878 177.584 0.027 0.000 1.099 278 A CA -0.107 51.955 52.037 0.042 0.000 0.789 278 A CB -0.534 18.489 19.000 0.038 0.000 1.053 278 A HN 0.532 nan 8.150 nan 0.000 0.503 279 L N 0.775 122.013 121.223 0.025 0.000 2.453 279 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 279 L C 1.309 178.176 176.870 -0.006 0.000 1.179 279 L CA 1.730 56.564 54.840 -0.010 0.000 0.813 279 L CB 0.415 42.449 42.059 -0.043 0.000 1.110 279 L HN 1.634 nan 8.230 nan 0.000 0.466 280 S N 0.000 115.697 115.700 -0.005 0.000 2.498 280 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 280 S CA 0.000 58.204 58.200 0.006 0.000 1.107 280 S CB 0.000 63.209 63.200 0.015 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517