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 3fsb_1_B DATA FIRST_RESID 3 DATA SEQUENCE NNISKSAIIK EGVIIGENVT IEDNVYIDYG CIIRDNVHIK KGSFIGARSI DATA SEQUENCE LGEYLVDFYN DRINKKHPLI IGENALIRTE NVIYGDTIIG DNFQTGHKVT DATA SEQUENCE IRENTKIGNN VKIGTLSDIQ HHVYIGNYVN IHSNVFVGEK SIIKDFVWLF DATA SEQUENCE PHVVLTNDPT PPSNELLGVT IELFAVIAAR SVVLPGIHIN EDALVGAGAV DATA SEQUENCE VTKDVPKETV VVGNPAREIC SIRKIKNKIT GEQVYPWRYT FKRGMPWEET DATA SEQUENCE DYDTWIKN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.473 175.510 -0.062 0.000 1.280 3 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 3 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 4 N N 1.161 119.815 118.700 -0.076 0.000 2.549 4 N HA 0.445 5.188 4.740 0.005 0.000 0.281 4 N C -1.151 174.317 175.510 -0.072 0.000 1.084 4 N CA -0.228 52.778 53.050 -0.074 0.000 0.862 4 N CB 1.919 40.349 38.487 -0.094 0.000 1.333 4 N HN 0.385 nan 8.380 nan 0.000 0.523 5 I N 1.328 121.864 120.570 -0.056 0.000 2.382 5 I HA 0.100 4.273 4.170 0.005 0.000 0.285 5 I C 0.793 176.885 176.117 -0.043 0.000 1.007 5 I CA -0.345 60.925 61.300 -0.051 0.000 1.142 5 I CB 1.593 39.562 38.000 -0.052 0.000 1.289 5 I HN 0.354 nan 8.210 nan 0.000 0.453 6 S N 4.980 120.658 115.700 -0.036 0.000 2.561 6 S HA -0.080 4.393 4.470 0.005 0.000 0.294 6 S C 1.333 175.915 174.600 -0.031 0.000 1.294 6 S CA 0.157 58.340 58.200 -0.028 0.000 1.055 6 S CB 0.463 63.652 63.200 -0.017 0.000 0.819 6 S HN 0.731 nan 8.310 nan 0.000 0.503 7 K N 2.234 122.618 120.400 -0.026 0.000 2.442 7 K HA -0.045 4.278 4.320 0.005 0.000 0.198 7 K C 1.698 178.282 176.600 -0.028 0.000 1.042 7 K CA 1.343 57.614 56.287 -0.027 0.000 0.958 7 K CB -0.215 32.273 32.500 -0.021 0.000 0.766 7 K HN 0.704 nan 8.250 nan 0.000 0.474 8 S N -0.933 114.753 115.700 -0.023 0.000 2.524 8 S HA 0.284 4.757 4.470 0.005 0.000 0.215 8 S C 0.563 175.146 174.600 -0.029 0.000 0.986 8 S CA -0.323 57.865 58.200 -0.019 0.000 0.911 8 S CB 0.389 63.586 63.200 -0.005 0.000 0.805 8 S HN 0.248 nan 8.310 nan 0.000 0.501 9 A N 2.004 124.800 122.820 -0.041 0.000 2.445 9 A HA 0.560 4.883 4.320 0.005 0.000 0.242 9 A C -0.135 177.379 177.584 -0.116 0.000 1.075 9 A CA -0.183 51.817 52.037 -0.062 0.000 0.777 9 A CB -0.103 18.860 19.000 -0.061 0.000 1.013 9 A HN 0.393 nan 8.150 nan 0.000 0.493 10 I N 3.016 123.471 120.570 -0.192 0.000 2.382 10 I HA 0.315 4.488 4.170 0.005 0.000 0.286 10 I C -0.562 175.312 176.117 -0.406 0.000 1.002 10 I CA -0.963 60.134 61.300 -0.338 0.000 1.135 10 I CB 1.103 38.743 38.000 -0.601 0.000 1.288 10 I HN 0.309 nan 8.210 nan 0.000 0.448 11 I N 6.606 126.995 120.570 -0.303 0.000 2.382 11 I HA 0.326 4.499 4.170 0.005 0.000 0.285 11 I C 0.503 176.472 176.117 -0.247 0.000 1.007 11 I CA -0.843 60.307 61.300 -0.249 0.000 1.142 11 I CB 1.132 39.041 38.000 -0.152 0.000 1.289 11 I HN 0.349 nan 8.210 nan 0.000 0.453 12 K N 4.126 124.344 120.400 -0.302 0.000 2.118 12 K HA 0.301 4.624 4.320 0.005 0.000 0.240 12 K C 0.271 176.839 176.600 -0.055 0.000 1.035 12 K CA -0.671 55.456 56.287 -0.267 0.000 0.899 12 K CB 1.084 33.219 32.500 -0.608 0.000 1.085 12 K HN 0.454 nan 8.250 nan 0.000 0.498 13 E N -0.478 119.792 120.200 0.117 0.000 2.437 13 E HA 0.026 4.379 4.350 0.005 0.000 0.263 13 E C 0.748 177.455 176.600 0.178 0.000 1.030 13 E CA 1.072 57.577 56.400 0.174 0.000 0.934 13 E CB 0.148 30.014 29.700 0.275 0.000 0.943 13 E HN 0.769 nan 8.360 nan 0.000 0.444 14 G N 1.641 110.490 108.800 0.083 0.000 2.234 14 G HA2 -0.293 3.670 3.960 0.005 0.000 0.260 14 G HA3 -0.293 3.670 3.960 0.005 0.000 0.260 14 G C 0.327 175.245 174.900 0.031 0.000 0.987 14 G CA 0.193 45.328 45.100 0.058 0.000 0.625 14 G HN 0.449 nan 8.290 nan 0.000 0.532 15 V N 2.385 122.307 119.914 0.014 0.000 2.572 15 V HA 0.388 4.511 4.120 0.005 0.000 0.291 15 V C 0.982 177.060 176.094 -0.027 0.000 1.039 15 V CA 0.265 62.554 62.300 -0.019 0.000 1.055 15 V CB 1.154 32.947 31.823 -0.050 0.000 0.969 15 V HN 0.327 nan 8.190 nan 0.000 0.482 16 I N 6.293 126.843 120.570 -0.034 0.000 2.377 16 I HA 0.516 4.689 4.170 0.005 0.000 0.293 16 I C -0.386 175.701 176.117 -0.050 0.000 0.987 16 I CA -0.365 60.914 61.300 -0.036 0.000 1.185 16 I CB 1.593 39.572 38.000 -0.035 0.000 1.341 16 I HN 0.425 nan 8.210 nan 0.000 0.455 17 I N 4.531 125.074 120.570 -0.046 0.000 2.498 17 I HA 0.426 4.598 4.170 0.005 0.000 0.290 17 I C 0.800 176.890 176.117 -0.045 0.000 1.032 17 I CA -0.404 60.865 61.300 -0.052 0.000 1.073 17 I CB 2.031 40.000 38.000 -0.051 0.000 1.251 17 I HN 0.656 nan 8.210 nan 0.000 0.426 18 G N 3.749 112.518 108.800 -0.052 0.000 2.514 18 G HA2 0.271 4.234 3.960 0.005 0.000 0.245 18 G HA3 0.271 4.234 3.960 0.005 0.000 0.245 18 G C -0.525 174.355 174.900 -0.034 0.000 1.488 18 G CA 0.037 45.113 45.100 -0.040 0.000 1.063 18 G HN 0.587 nan 8.290 nan 0.000 0.557 19 E N -0.991 119.193 120.200 -0.027 0.000 2.222 19 E HA 0.304 4.657 4.350 0.005 0.000 0.267 19 E C 0.370 176.951 176.600 -0.032 0.000 0.963 19 E CA -0.691 55.693 56.400 -0.027 0.000 0.837 19 E CB 0.594 30.284 29.700 -0.017 0.000 1.183 19 E HN 0.469 nan 8.360 nan 0.000 0.403 20 N N 1.190 119.868 118.700 -0.038 0.000 2.758 20 N HA -0.132 4.611 4.740 0.005 0.000 0.248 20 N C -1.467 174.013 175.510 -0.051 0.000 1.076 20 N CA 0.721 53.744 53.050 -0.044 0.000 0.696 20 N CB -0.661 37.805 38.487 -0.034 0.000 0.979 20 N HN 0.196 nan 8.380 nan 0.000 0.550 21 V N 0.849 120.728 119.914 -0.057 0.000 2.513 21 V HA 0.490 4.613 4.120 0.005 0.000 0.299 21 V C 0.525 176.566 176.094 -0.089 0.000 1.035 21 V CA -0.256 62.008 62.300 -0.060 0.000 0.889 21 V CB 2.174 33.966 31.823 -0.053 0.000 0.988 21 V HN 0.123 nan 8.190 nan 0.000 0.440 22 T N 5.946 120.431 114.554 -0.114 0.000 2.812 22 T HA 0.668 5.021 4.350 0.005 0.000 0.282 22 T C -0.506 174.148 174.700 -0.077 0.000 0.990 22 T CA -0.165 61.821 62.100 -0.190 0.000 0.960 22 T CB 1.004 69.557 68.868 -0.526 0.000 0.948 22 T HN 0.409 nan 8.240 nan 0.000 0.438 23 I N 3.178 123.716 120.570 -0.054 0.000 2.448 23 I HA 0.279 4.452 4.170 0.005 0.000 0.281 23 I C 0.556 176.674 176.117 0.003 0.000 1.027 23 I CA -0.746 60.552 61.300 -0.003 0.000 1.111 23 I CB 1.629 39.612 38.000 -0.029 0.000 1.236 23 I HN 0.577 nan 8.210 nan 0.000 0.452 24 E N 3.825 124.056 120.200 0.050 0.000 2.421 24 E HA 0.090 4.443 4.350 0.005 0.000 0.253 24 E C -0.632 175.982 176.600 0.023 0.000 1.277 24 E CA -0.709 55.718 56.400 0.045 0.000 0.968 24 E CB 0.644 30.396 29.700 0.087 0.000 1.040 24 E HN 0.378 nan 8.360 nan 0.000 0.512 25 D N 0.924 121.337 120.400 0.022 0.000 2.506 25 D HA -0.053 4.590 4.640 0.005 0.000 0.234 25 D C -0.152 176.162 176.300 0.023 0.000 1.143 25 D CA 0.725 54.734 54.000 0.016 0.000 0.871 25 D CB -0.068 40.741 40.800 0.016 0.000 1.190 25 D HN 0.458 nan 8.370 nan 0.000 0.459 26 N N -0.798 117.914 118.700 0.021 0.000 2.721 26 N HA -0.180 4.563 4.740 0.005 0.000 0.249 26 N C -0.838 174.708 175.510 0.061 0.000 1.072 26 N CA -0.206 52.868 53.050 0.040 0.000 0.710 26 N CB -0.630 37.883 38.487 0.044 0.000 0.993 26 N HN 0.082 nan 8.380 nan 0.000 0.547 27 V N 0.837 120.774 119.914 0.039 0.000 2.539 27 V HA 0.307 4.430 4.120 0.005 0.000 0.292 27 V C -0.139 175.983 176.094 0.046 0.000 1.045 27 V CA -0.452 61.876 62.300 0.048 0.000 0.945 27 V CB 1.280 33.111 31.823 0.012 0.000 0.993 27 V HN 0.199 nan 8.190 nan 0.000 0.464 28 Y N 5.042 125.283 120.300 -0.098 0.000 2.328 28 Y HA 0.587 5.140 4.550 0.005 0.000 0.333 28 Y C -0.144 175.527 175.900 -0.382 0.000 0.958 28 Y CA -0.767 57.223 58.100 -0.184 0.000 1.167 28 Y CB 1.188 39.602 38.460 -0.078 0.000 1.151 28 Y HN 0.491 nan 8.280 nan 0.000 0.470 29 I N 6.178 126.599 120.570 -0.248 0.000 2.306 29 I HA 0.136 4.309 4.170 0.005 0.000 0.288 29 I C -0.125 175.825 176.117 -0.279 0.000 1.036 29 I CA -0.539 60.610 61.300 -0.251 0.000 1.221 29 I CB 0.638 38.524 38.000 -0.189 0.000 1.385 29 I HN 0.650 nan 8.210 nan 0.000 0.472 30 D N 4.815 125.046 120.400 -0.281 0.000 2.363 30 D HA 0.046 4.689 4.640 0.005 0.000 0.240 30 D C -0.310 175.903 176.300 -0.144 0.000 1.236 30 D CA 0.201 54.083 54.000 -0.197 0.000 0.927 30 D CB 0.544 41.291 40.800 -0.089 0.000 1.150 30 D HN 0.110 nan 8.370 nan 0.000 0.458 31 Y N -0.046 120.267 120.300 0.022 0.000 2.993 31 Y HA 0.115 4.668 4.550 0.005 0.000 0.340 31 Y C 1.997 177.894 175.900 -0.006 0.000 1.273 31 Y CA 1.100 59.203 58.100 0.005 0.000 1.545 31 Y CB -0.200 38.277 38.460 0.028 0.000 1.275 31 Y HN 0.584 nan 8.280 nan 0.000 0.617 32 G N 0.568 109.468 108.800 0.167 0.000 2.186 32 G HA2 -0.364 3.599 3.960 0.005 0.000 0.266 32 G HA3 -0.364 3.599 3.960 0.005 0.000 0.266 32 G C 0.248 175.166 174.900 0.030 0.000 0.982 32 G CA -0.052 45.096 45.100 0.081 0.000 0.670 32 G HN 0.796 nan 8.290 nan 0.000 0.533 33 C N 0.045 119.350 119.300 0.007 0.000 2.703 33 C HA 0.462 4.925 4.460 0.005 0.000 0.411 33 C C 1.175 176.140 174.990 -0.041 0.000 1.290 33 C CA -0.026 58.977 59.018 -0.026 0.000 2.054 33 C CB -0.110 27.597 27.740 -0.056 0.000 2.732 33 C HN 0.413 nan 8.230 nan 0.000 0.650 34 I N 4.387 124.921 120.570 -0.061 0.000 2.354 34 I HA 0.307 4.480 4.170 0.005 0.000 0.286 34 I C -0.398 175.653 176.117 -0.109 0.000 1.007 34 I CA 0.011 61.260 61.300 -0.085 0.000 1.167 34 I CB 0.636 38.571 38.000 -0.110 0.000 1.320 34 I HN 0.385 nan 8.210 nan 0.000 0.458 35 I N 6.900 127.411 120.570 -0.099 0.000 2.337 35 I HA 0.362 4.535 4.170 0.005 0.000 0.285 35 I C 0.750 176.797 176.117 -0.118 0.000 1.041 35 I CA -0.403 60.836 61.300 -0.102 0.000 1.199 35 I CB 0.270 38.224 38.000 -0.077 0.000 1.370 35 I HN 0.541 nan 8.210 nan 0.000 0.470 36 R N 2.845 123.245 120.500 -0.167 0.000 2.840 36 R HA 0.142 4.485 4.340 0.005 0.000 0.282 36 R C -0.231 176.002 176.300 -0.112 0.000 1.133 36 R CA -0.675 55.310 56.100 -0.192 0.000 1.208 36 R CB 0.626 30.715 30.300 -0.352 0.000 1.160 36 R HN 0.435 nan 8.270 nan 0.000 0.576 37 D N 1.679 122.031 120.400 -0.080 0.000 2.378 37 D HA -0.042 4.601 4.640 0.005 0.000 0.238 37 D C 0.149 176.428 176.300 -0.035 0.000 1.180 37 D CA 0.463 54.440 54.000 -0.039 0.000 0.895 37 D CB 0.179 40.976 40.800 -0.005 0.000 1.192 37 D HN 0.366 nan 8.370 nan 0.000 0.438 38 N N -0.481 118.204 118.700 -0.026 0.000 2.671 38 N HA -0.165 4.578 4.740 0.005 0.000 0.261 38 N C -1.192 174.316 175.510 -0.005 0.000 1.053 38 N CA 0.320 53.362 53.050 -0.015 0.000 0.732 38 N CB -1.094 37.389 38.487 -0.007 0.000 0.887 38 N HN 0.092 nan 8.380 nan 0.000 0.546 39 V N 0.535 120.445 119.914 -0.007 0.000 2.709 39 V HA 0.347 4.470 4.120 0.005 0.000 0.308 39 V C -0.014 176.117 176.094 0.062 0.000 1.062 39 V CA -0.749 61.558 62.300 0.011 0.000 0.901 39 V CB 2.469 34.277 31.823 -0.025 0.000 1.003 39 V HN 0.498 nan 8.190 nan 0.000 0.425 40 H N 4.890 123.932 119.070 -0.046 0.000 2.800 40 H HA 0.633 5.191 4.556 0.005 0.000 0.322 40 H C -1.183 174.119 175.328 -0.044 0.000 0.979 40 H CA -0.847 55.176 56.048 -0.042 0.000 1.277 40 H CB 1.233 30.972 29.762 -0.037 0.000 1.484 40 H HN 0.574 nan 8.280 nan 0.000 0.512 41 I N 6.023 126.742 120.570 0.247 0.000 2.339 41 I HA 0.206 4.379 4.170 0.005 0.000 0.290 41 I C -0.074 176.111 176.117 0.114 0.000 0.994 41 I CA -0.724 60.626 61.300 0.084 0.000 1.191 41 I CB 1.460 39.484 38.000 0.039 0.000 1.343 41 I HN 0.468 nan 8.210 nan 0.000 0.458 42 K N 5.524 125.902 120.400 -0.035 0.000 2.120 42 K HA 0.222 4.545 4.320 0.005 0.000 0.245 42 K C 0.108 176.719 176.600 0.018 0.000 1.024 42 K CA -0.844 55.431 56.287 -0.021 0.000 0.906 42 K CB 0.739 33.170 32.500 -0.116 0.000 1.051 42 K HN 0.538 nan 8.250 nan 0.000 0.491 43 K N -0.090 120.328 120.400 0.030 0.000 2.527 43 K HA -0.042 4.281 4.320 0.005 0.000 0.278 43 K C 0.641 177.258 176.600 0.028 0.000 0.981 43 K CA 0.765 57.071 56.287 0.031 0.000 1.009 43 K CB 0.084 32.602 32.500 0.030 0.000 0.895 43 K HN 0.791 nan 8.250 nan 0.000 0.493 44 G N 1.552 110.376 108.800 0.040 0.000 2.205 44 G HA2 -0.284 3.679 3.960 0.005 0.000 0.261 44 G HA3 -0.284 3.679 3.960 0.005 0.000 0.261 44 G C -0.059 174.882 174.900 0.069 0.000 0.980 44 G CA 0.315 45.444 45.100 0.049 0.000 0.632 44 G HN 0.690 nan 8.290 nan 0.000 0.533 45 S N -0.034 115.705 115.700 0.066 0.000 2.576 45 S HA 0.560 5.033 4.470 0.005 0.000 0.276 45 S C -0.326 174.357 174.600 0.139 0.000 1.339 45 S CA -0.094 58.158 58.200 0.087 0.000 1.039 45 S CB 1.005 64.237 63.200 0.053 0.000 0.902 45 S HN 0.689 nan 8.310 nan 0.000 0.516 46 F N 4.023 123.975 119.950 0.003 0.000 2.458 46 F HA 0.588 5.118 4.527 0.005 0.000 0.336 46 F C -1.004 174.800 175.800 0.006 0.000 1.114 46 F CA -0.942 57.058 58.000 0.000 0.000 0.987 46 F CB 0.626 39.565 39.000 -0.102 0.000 1.130 46 F HN 0.272 nan 8.300 nan 0.000 0.458 47 I N 5.763 126.033 120.570 -0.501 0.000 2.382 47 I HA 0.289 4.462 4.170 0.005 0.000 0.286 47 I C 0.679 176.578 176.117 -0.363 0.000 1.002 47 I CA -0.644 60.520 61.300 -0.226 0.000 1.135 47 I CB 0.760 38.672 38.000 -0.146 0.000 1.288 47 I HN 0.741 nan 8.210 nan 0.000 0.448 48 G N 4.604 113.406 108.800 0.002 0.000 2.414 48 G HA2 0.308 4.271 3.960 0.005 0.000 0.236 48 G HA3 0.308 4.271 3.960 0.005 0.000 0.236 48 G C 0.501 175.442 174.900 0.067 0.000 1.293 48 G CA -0.193 45.003 45.100 0.160 0.000 0.869 48 G HN 0.879 nan 8.290 nan 0.000 0.556 49 A N 2.253 125.151 122.820 0.129 0.000 2.598 49 A HA 0.207 4.530 4.320 0.005 0.000 0.239 49 A C 1.494 179.138 177.584 0.100 0.000 1.032 49 A CA 0.921 53.035 52.037 0.129 0.000 0.760 49 A CB -0.232 18.894 19.000 0.210 0.000 0.946 49 A HN 1.184 nan 8.150 nan 0.000 0.512 50 R N 0.521 121.066 120.500 0.075 0.000 3.863 50 R HA -0.155 4.188 4.340 0.005 0.000 0.313 50 R C 0.317 176.634 176.300 0.027 0.000 1.202 50 R CA 0.779 56.909 56.100 0.049 0.000 0.852 50 R CB -2.461 27.874 30.300 0.058 0.000 1.292 50 R HN 0.693 nan 8.270 nan 0.000 0.519 51 S N 0.241 115.951 115.700 0.017 0.000 2.608 51 S HA 0.484 4.957 4.470 0.005 0.000 0.261 51 S C 0.641 175.223 174.600 -0.029 0.000 1.314 51 S CA -0.115 58.088 58.200 0.004 0.000 0.992 51 S CB 1.005 64.208 63.200 0.004 0.000 0.935 51 S HN 0.217 nan 8.310 nan 0.000 0.564 52 I N 2.138 122.681 120.570 -0.046 0.000 2.468 52 I HA 0.338 4.511 4.170 0.005 0.000 0.284 52 I C -1.091 174.957 176.117 -0.114 0.000 1.038 52 I CA -0.259 60.982 61.300 -0.100 0.000 1.083 52 I CB 1.090 39.017 38.000 -0.122 0.000 1.223 52 I HN 0.262 nan 8.210 nan 0.000 0.443 53 L N 5.140 126.287 121.223 -0.127 0.000 2.329 53 L HA 0.665 5.008 4.340 0.005 0.000 0.279 53 L C 0.902 177.675 176.870 -0.163 0.000 1.014 53 L CA -0.694 54.076 54.840 -0.116 0.000 0.814 53 L CB 1.696 43.709 42.059 -0.077 0.000 1.257 53 L HN 0.900 nan 8.230 nan 0.000 0.424 54 G N 1.462 110.171 108.800 -0.152 0.000 2.248 54 G HA2 -0.245 3.718 3.960 0.005 0.000 0.263 54 G HA3 -0.245 3.718 3.960 0.005 0.000 0.263 54 G C -0.014 174.697 174.900 -0.316 0.000 1.082 54 G CA 0.069 45.071 45.100 -0.164 0.000 0.863 54 G HN 0.769 nan 8.290 nan 0.000 0.495 55 E N 0.021 119.975 120.200 -0.409 0.000 2.442 55 E HA 0.304 4.657 4.350 0.005 0.000 0.262 55 E C 0.542 176.711 176.600 -0.718 0.000 1.004 55 E CA -0.433 55.559 56.400 -0.680 0.000 0.928 55 E CB 0.065 29.291 29.700 -0.789 0.000 0.937 55 E HN 0.322 nan 8.360 nan 0.000 0.446 56 Y N 3.397 123.373 120.300 -0.540 0.000 2.881 56 Y HA -0.002 4.551 4.550 0.004 0.000 0.335 56 Y C 0.413 176.179 175.900 -0.224 0.000 1.263 56 Y CA 0.237 58.075 58.100 -0.438 0.000 1.572 56 Y CB -0.242 37.841 38.460 -0.627 0.000 1.237 56 Y HN 0.434 nan 8.280 nan 0.000 0.568 57 L N 2.852 124.137 121.223 0.103 0.000 2.456 57 L HA 0.154 4.497 4.340 0.005 0.000 0.257 57 L C 1.469 178.504 176.870 0.275 0.000 1.162 57 L CA 0.142 55.077 54.840 0.159 0.000 0.808 57 L CB 0.667 42.627 42.059 -0.165 0.000 1.136 57 L HN 0.609 nan 8.230 nan 0.000 0.466 58 V N 1.264 121.347 119.914 0.283 0.000 2.469 58 V HA -0.255 3.868 4.120 0.005 0.000 0.251 58 V C 1.793 178.080 176.094 0.322 0.000 1.064 58 V CA 2.154 64.675 62.300 0.369 0.000 1.066 58 V CB -0.558 31.388 31.823 0.205 0.000 0.667 58 V HN 1.095 nan 8.190 nan 0.000 0.461 59 D N -0.841 119.676 120.400 0.194 0.000 2.309 59 D HA -0.273 4.370 4.640 0.005 0.000 0.212 59 D C 1.908 178.269 176.300 0.102 0.000 0.968 59 D CA 1.405 55.494 54.000 0.148 0.000 0.882 59 D CB -0.843 40.055 40.800 0.162 0.000 0.918 59 D HN 0.571 nan 8.370 nan 0.000 0.503 60 F N 0.904 120.787 119.950 -0.112 0.000 2.171 60 F HA -0.159 4.371 4.527 0.004 0.000 0.300 60 F C 1.581 177.133 175.800 -0.413 0.000 1.090 60 F CA 1.004 58.782 58.000 -0.369 0.000 1.293 60 F CB -0.387 38.172 39.000 -0.736 0.000 1.013 60 F HN -0.163 nan 8.300 nan 0.000 0.486 61 Y N 0.965 121.191 120.300 -0.123 0.000 2.421 61 Y HA -0.187 4.365 4.550 0.004 0.000 0.292 61 Y C 2.200 177.968 175.900 -0.221 0.000 1.136 61 Y CA 1.066 59.038 58.100 -0.213 0.000 1.255 61 Y CB -1.187 37.272 38.460 -0.000 0.000 0.991 61 Y HN 0.157 nan 8.280 nan 0.000 0.552 62 N N 0.530 119.200 118.700 -0.051 0.000 2.069 62 N HA -0.151 4.592 4.740 0.005 0.000 0.191 62 N C 0.723 176.153 175.510 -0.134 0.000 1.031 62 N CA 1.941 54.956 53.050 -0.059 0.000 0.852 62 N CB -0.387 38.077 38.487 -0.039 0.000 1.018 62 N HN 0.587 nan 8.380 nan 0.000 0.423 63 D N -1.771 118.486 120.400 -0.238 0.000 2.556 63 D HA 0.172 4.815 4.640 0.005 0.000 0.237 63 D C -0.317 175.743 176.300 -0.400 0.000 1.296 63 D CA -0.384 53.469 54.000 -0.244 0.000 0.807 63 D CB -0.073 40.626 40.800 -0.170 0.000 1.084 63 D HN -0.039 nan 8.370 nan 0.000 0.510 64 R N -0.008 120.026 120.500 -0.778 0.000 3.422 64 R HA -0.120 4.223 4.340 0.005 0.000 0.267 64 R C -0.879 174.942 176.300 -0.799 0.000 1.074 64 R CA 0.479 55.780 56.100 -1.333 0.000 0.718 64 R CB -1.370 28.499 30.300 -0.718 0.000 1.157 64 R HN 0.280 nan 8.270 nan 0.000 0.440 65 I N 0.655 120.892 120.570 -0.555 0.000 2.439 65 I HA 0.150 4.323 4.170 0.005 0.000 0.285 65 I C 0.257 176.400 176.117 0.044 0.000 1.021 65 I CA -1.375 59.843 61.300 -0.137 0.000 1.091 65 I CB 1.420 39.363 38.000 -0.096 0.000 1.242 65 I HN 0.030 nan 8.210 nan 0.000 0.439 66 N N 5.221 124.098 118.700 0.294 0.000 2.468 66 N HA 0.081 4.824 4.740 0.005 0.000 0.265 66 N C -0.224 175.371 175.510 0.141 0.000 1.199 66 N CA 0.242 53.483 53.050 0.319 0.000 0.928 66 N CB 0.602 39.232 38.487 0.239 0.000 1.059 66 N HN 0.283 nan 8.380 nan 0.000 0.467 67 K N 1.502 121.981 120.400 0.131 0.000 2.109 67 K HA 0.266 4.589 4.320 0.005 0.000 0.243 67 K C -0.118 176.354 176.600 -0.212 0.000 1.006 67 K CA -0.493 55.771 56.287 -0.038 0.000 0.917 67 K CB 0.532 33.006 32.500 -0.044 0.000 1.081 67 K HN 0.362 nan 8.250 nan 0.000 0.468 68 K N 2.287 122.484 120.400 -0.337 0.000 2.363 68 K HA 0.031 4.354 4.320 0.005 0.000 0.289 68 K C -0.894 175.389 176.600 -0.528 0.000 1.063 68 K CA 0.150 56.249 56.287 -0.312 0.000 0.967 68 K CB 0.052 32.448 32.500 -0.174 0.000 0.987 68 K HN 0.543 nan 8.250 nan 0.000 0.473 69 H N 5.038 124.121 119.070 0.021 0.000 2.538 69 H HA 0.197 4.755 4.556 0.004 0.000 0.239 69 H C -2.545 172.786 175.328 0.006 0.000 1.401 69 H CA -2.161 53.899 56.048 0.021 0.000 1.499 69 H CB 0.854 30.637 29.762 0.036 0.000 1.624 69 H HN 0.518 nan 8.280 nan 0.000 0.524 70 P HA -0.124 nan 4.420 nan 0.000 0.263 70 P C -0.069 177.255 177.300 0.039 0.000 1.168 70 P CA 0.073 63.200 63.100 0.045 0.000 0.759 70 P CB 0.731 32.450 31.700 0.033 0.000 0.782 71 L N 5.175 126.409 121.223 0.019 0.000 2.341 71 L HA 0.591 4.934 4.340 0.005 0.000 0.278 71 L C -1.122 175.736 176.870 -0.020 0.000 1.005 71 L CA -0.459 54.374 54.840 -0.010 0.000 0.818 71 L CB 1.093 43.139 42.059 -0.022 0.000 1.259 71 L HN 0.226 nan 8.230 nan 0.000 0.418 72 I N 5.954 126.484 120.570 -0.066 0.000 2.465 72 I HA 0.465 4.638 4.170 0.005 0.000 0.291 72 I C -0.773 175.244 176.117 -0.167 0.000 1.014 72 I CA -0.372 60.858 61.300 -0.117 0.000 1.093 72 I CB 1.988 39.903 38.000 -0.142 0.000 1.267 72 I HN 0.495 nan 8.210 nan 0.000 0.431 73 I N 4.653 125.116 120.570 -0.178 0.000 2.418 73 I HA 0.411 4.584 4.170 0.005 0.000 0.287 73 I C 0.931 176.943 176.117 -0.176 0.000 1.008 73 I CA -0.301 60.894 61.300 -0.175 0.000 1.104 73 I CB 1.798 39.732 38.000 -0.110 0.000 1.264 73 I HN 0.689 nan 8.210 nan 0.000 0.438 74 G N 4.857 113.555 108.800 -0.169 0.000 2.593 74 G HA2 0.091 4.053 3.960 0.005 0.000 0.279 74 G HA3 0.091 4.053 3.960 0.005 0.000 0.279 74 G C -0.088 174.763 174.900 -0.082 0.000 1.329 74 G CA -0.368 44.651 45.100 -0.135 0.000 1.036 74 G HN 0.642 nan 8.290 nan 0.000 0.555 75 E N -0.314 119.850 120.200 -0.060 0.000 2.373 75 E HA 0.060 4.413 4.350 0.005 0.000 0.263 75 E C 0.639 177.234 176.600 -0.008 0.000 1.073 75 E CA -0.182 56.202 56.400 -0.027 0.000 0.894 75 E CB 0.504 30.191 29.700 -0.021 0.000 1.008 75 E HN 0.673 nan 8.360 nan 0.000 0.420 76 N N 0.203 118.908 118.700 0.009 0.000 2.727 76 N HA -0.245 4.498 4.740 0.005 0.000 0.249 76 N C -0.927 174.597 175.510 0.023 0.000 1.048 76 N CA 0.021 53.081 53.050 0.016 0.000 0.714 76 N CB -0.481 38.004 38.487 -0.003 0.000 0.959 76 N HN 0.493 nan 8.380 nan 0.000 0.544 77 A N 0.719 123.571 122.820 0.053 0.000 2.366 77 A HA 0.492 4.815 4.320 0.005 0.000 0.249 77 A C 0.482 178.108 177.584 0.071 0.000 1.084 77 A CA -0.072 52.019 52.037 0.090 0.000 0.794 77 A CB 0.728 19.814 19.000 0.143 0.000 1.034 77 A HN 0.441 nan 8.150 nan 0.000 0.491 78 L N 2.405 123.634 121.223 0.011 0.000 2.490 78 L HA 0.484 4.827 4.340 0.005 0.000 0.256 78 L C -1.417 175.418 176.870 -0.058 0.000 1.089 78 L CA -0.283 54.541 54.840 -0.028 0.000 0.916 78 L CB 0.202 42.172 42.059 -0.149 0.000 1.188 78 L HN 0.649 nan 8.230 nan 0.000 0.476 79 I N 3.915 124.538 120.570 0.089 0.000 2.304 79 I HA 0.330 4.503 4.170 0.005 0.000 0.291 79 I C 0.604 176.760 176.117 0.065 0.000 1.018 79 I CA -0.319 61.008 61.300 0.044 0.000 1.260 79 I CB 0.952 39.023 38.000 0.118 0.000 1.390 79 I HN 0.565 nan 8.210 nan 0.000 0.475 80 R N 2.856 123.292 120.500 -0.106 0.000 2.697 80 R HA 0.285 4.628 4.340 0.005 0.000 0.262 80 R C 0.443 176.704 176.300 -0.064 0.000 1.255 80 R CA -0.537 55.458 56.100 -0.174 0.000 1.136 80 R CB 0.205 30.134 30.300 -0.618 0.000 1.169 80 R HN 0.639 nan 8.270 nan 0.000 0.594 81 T N -0.732 113.823 114.554 0.001 0.000 2.937 81 T HA -0.007 4.346 4.350 0.005 0.000 0.316 81 T C 0.084 174.864 174.700 0.132 0.000 1.079 81 T CA -0.236 61.968 62.100 0.174 0.000 1.131 81 T CB 0.280 69.324 68.868 0.294 0.000 1.000 81 T HN 0.649 nan 8.240 nan 0.000 0.549 82 E N 0.373 120.635 120.200 0.103 0.000 2.328 82 E HA -0.228 4.125 4.350 0.005 0.000 0.233 82 E C -0.185 176.451 176.600 0.060 0.000 1.219 82 E CA 0.519 56.964 56.400 0.075 0.000 0.717 82 E CB -1.805 27.947 29.700 0.086 0.000 1.210 82 E HN 0.726 nan 8.360 nan 0.000 0.381 83 N N -0.045 118.684 118.700 0.047 0.000 2.524 83 N HA 0.310 5.053 4.740 0.005 0.000 0.283 83 N C -0.661 174.874 175.510 0.040 0.000 1.142 83 N CA -0.307 52.772 53.050 0.048 0.000 0.984 83 N CB 1.330 39.848 38.487 0.052 0.000 1.155 83 N HN -0.143 nan 8.380 nan 0.000 0.467 84 V N 4.026 123.974 119.914 0.056 0.000 2.409 84 V HA 0.452 4.575 4.120 0.005 0.000 0.291 84 V C -0.141 176.010 176.094 0.095 0.000 1.020 84 V CA -0.472 61.858 62.300 0.050 0.000 0.848 84 V CB 1.112 32.984 31.823 0.081 0.000 0.990 84 V HN 0.510 nan 8.190 nan 0.000 0.430 85 I N 5.042 125.643 120.570 0.053 0.000 2.466 85 I HA 0.444 4.617 4.170 0.005 0.000 0.289 85 I C -0.633 175.534 176.117 0.083 0.000 1.026 85 I CA -0.651 60.703 61.300 0.090 0.000 1.078 85 I CB 1.826 39.837 38.000 0.019 0.000 1.249 85 I HN 0.463 nan 8.210 nan 0.000 0.429 86 Y N 3.233 123.495 120.300 -0.065 0.000 2.296 86 Y HA 0.343 4.896 4.550 0.005 0.000 0.343 86 Y C 1.450 177.310 175.900 -0.067 0.000 1.292 86 Y CA -0.187 57.874 58.100 -0.065 0.000 1.490 86 Y CB 0.802 39.227 38.460 -0.060 0.000 1.359 86 Y HN 0.619 nan 8.280 nan 0.000 0.599 87 G N -0.299 108.551 108.800 0.084 0.000 2.616 87 G HA2 0.179 4.142 3.960 0.005 0.000 0.268 87 G HA3 0.179 4.142 3.960 0.005 0.000 0.268 87 G C -0.568 174.375 174.900 0.072 0.000 1.213 87 G CA -0.294 44.850 45.100 0.072 0.000 0.926 87 G HN 0.835 nan 8.290 nan 0.000 0.523 88 D N -1.301 119.149 120.400 0.083 0.000 2.772 88 D HA -0.126 4.517 4.640 0.005 0.000 0.233 88 D C 0.289 176.583 176.300 -0.011 0.000 1.143 88 D CA 1.636 55.667 54.000 0.051 0.000 0.700 88 D CB -1.285 39.547 40.800 0.054 0.000 1.076 88 D HN 0.369 nan 8.370 nan 0.000 0.430 89 T N -0.040 114.500 114.554 -0.023 0.000 2.900 89 T HA 0.727 5.080 4.350 0.005 0.000 0.295 89 T C 0.263 174.904 174.700 -0.097 0.000 1.044 89 T CA -0.515 61.543 62.100 -0.071 0.000 0.995 89 T CB 1.902 70.726 68.868 -0.074 0.000 1.072 89 T HN -0.007 nan 8.240 nan 0.000 0.473 90 I N 3.218 123.708 120.570 -0.133 0.000 2.436 90 I HA 0.542 4.715 4.170 0.005 0.000 0.289 90 I C -0.766 175.206 176.117 -0.241 0.000 1.010 90 I CA -0.752 60.453 61.300 -0.159 0.000 1.098 90 I CB 1.755 39.682 38.000 -0.122 0.000 1.266 90 I HN 0.408 nan 8.210 nan 0.000 0.434 91 I N 4.363 124.758 120.570 -0.293 0.000 2.509 91 I HA 0.471 4.644 4.170 0.005 0.000 0.293 91 I C 0.808 176.737 176.117 -0.312 0.000 1.020 91 I CA -0.433 60.611 61.300 -0.426 0.000 1.088 91 I CB 2.070 39.660 38.000 -0.682 0.000 1.267 91 I HN 0.668 nan 8.210 nan 0.000 0.430 92 G N 3.964 112.601 108.800 -0.272 0.000 2.489 92 G HA2 0.156 4.119 3.960 0.005 0.000 0.271 92 G HA3 0.156 4.119 3.960 0.005 0.000 0.271 92 G C -0.380 174.440 174.900 -0.133 0.000 1.427 92 G CA -0.358 44.634 45.100 -0.180 0.000 1.057 92 G HN 0.530 nan 8.290 nan 0.000 0.532 93 D N -0.500 119.840 120.400 -0.099 0.000 2.344 93 D HA 0.125 4.768 4.640 0.005 0.000 0.244 93 D C 0.398 176.662 176.300 -0.060 0.000 1.134 93 D CA 0.182 54.141 54.000 -0.068 0.000 0.930 93 D CB 0.333 41.099 40.800 -0.057 0.000 1.175 93 D HN 0.504 nan 8.370 nan 0.000 0.437 94 N N -0.473 118.205 118.700 -0.037 0.000 2.727 94 N HA -0.269 4.474 4.740 0.005 0.000 0.249 94 N C -0.590 174.902 175.510 -0.030 0.000 1.048 94 N CA -0.034 52.984 53.050 -0.053 0.000 0.714 94 N CB -1.302 37.120 38.487 -0.108 0.000 0.959 94 N HN 0.286 nan 8.380 nan 0.000 0.544 95 F N 1.581 121.438 119.950 -0.156 0.000 2.418 95 F HA 0.315 4.845 4.527 0.006 0.000 0.341 95 F C 0.546 176.258 175.800 -0.147 0.000 1.120 95 F CA -0.032 57.868 58.000 -0.167 0.000 1.232 95 F CB 0.730 39.643 39.000 -0.145 0.000 1.175 95 F HN 0.055 nan 8.300 nan 0.000 0.569 96 Q N 3.077 122.382 119.800 -0.826 0.000 2.359 96 Q HA 0.498 4.841 4.340 0.005 0.000 0.274 96 Q C -1.050 174.406 176.000 -0.907 0.000 1.074 96 Q CA -0.987 54.410 55.803 -0.677 0.000 0.810 96 Q CB 2.545 31.027 28.738 -0.427 0.000 1.342 96 Q HN 0.799 nan 8.270 nan 0.000 0.427 97 T N -2.083 112.100 114.554 -0.620 0.000 2.883 97 T HA 0.785 5.138 4.350 0.005 0.000 0.296 97 T C 0.157 174.640 174.700 -0.362 0.000 1.117 97 T CA -0.536 61.261 62.100 -0.504 0.000 1.006 97 T CB 1.687 70.331 68.868 -0.373 0.000 1.191 97 T HN 0.600 nan 8.240 nan 0.000 0.508 98 G N -0.384 108.241 108.800 -0.292 0.000 2.543 98 G HA2 0.513 4.476 3.960 0.005 0.000 0.267 98 G HA3 0.513 4.476 3.960 0.005 0.000 0.267 98 G C -0.471 174.246 174.900 -0.305 0.000 1.406 98 G CA -0.763 44.174 45.100 -0.271 0.000 1.048 98 G HN 0.873 nan 8.290 nan 0.000 0.548 99 H N -0.243 118.809 119.070 -0.031 0.000 2.505 99 H HA 0.243 4.802 4.556 0.005 0.000 0.351 99 H C -0.014 175.320 175.328 0.009 0.000 1.151 99 H CA -0.046 56.001 56.048 -0.002 0.000 1.339 99 H CB 1.079 30.846 29.762 0.008 0.000 1.483 99 H HN 0.504 nan 8.280 nan 0.000 0.558 100 K N 0.152 120.630 120.400 0.129 0.000 3.077 100 K HA -0.147 4.176 4.320 0.005 0.000 0.264 100 K C -0.558 176.081 176.600 0.065 0.000 1.008 100 K CA 0.003 56.345 56.287 0.093 0.000 0.740 100 K CB -1.365 31.197 32.500 0.102 0.000 1.273 100 K HN 0.199 nan 8.250 nan 0.000 0.477 101 V N 0.653 120.594 119.914 0.045 0.000 2.785 101 V HA 0.258 4.381 4.120 0.005 0.000 0.300 101 V C 0.802 176.931 176.094 0.058 0.000 1.062 101 V CA -0.132 62.191 62.300 0.038 0.000 1.029 101 V CB 1.885 33.717 31.823 0.015 0.000 1.024 101 V HN 0.239 nan 8.190 nan 0.000 0.477 102 T N 4.759 119.347 114.554 0.056 0.000 2.861 102 T HA 0.712 5.065 4.350 0.005 0.000 0.287 102 T C -0.607 174.118 174.700 0.041 0.000 1.003 102 T CA -0.225 61.919 62.100 0.073 0.000 0.977 102 T CB 1.267 70.184 68.868 0.082 0.000 0.996 102 T HN 0.410 nan 8.240 nan 0.000 0.448 103 I N 2.449 123.056 120.570 0.061 0.000 2.500 103 I HA 0.392 4.565 4.170 0.005 0.000 0.286 103 I C 0.373 176.474 176.117 -0.026 0.000 1.063 103 I CA -0.841 60.456 61.300 -0.005 0.000 1.062 103 I CB 2.021 40.023 38.000 0.003 0.000 1.223 103 I HN 0.347 nan 8.210 nan 0.000 0.435 104 R N 3.782 124.154 120.500 -0.213 0.000 2.652 104 R HA 0.214 4.557 4.340 0.005 0.000 0.272 104 R C 0.281 176.457 176.300 -0.207 0.000 1.162 104 R CA -0.569 55.246 56.100 -0.475 0.000 1.199 104 R CB 0.614 30.601 30.300 -0.520 0.000 1.166 104 R HN 0.585 nan 8.270 nan 0.000 0.597 105 E N 1.220 121.298 120.200 -0.204 0.000 2.345 105 E HA -0.048 4.305 4.350 0.005 0.000 0.259 105 E C -0.552 175.936 176.600 -0.186 0.000 1.117 105 E CA -0.443 55.905 56.400 -0.086 0.000 0.913 105 E CB 0.365 30.033 29.700 -0.053 0.000 1.057 105 E HN 0.514 nan 8.360 nan 0.000 0.432 106 N N 0.013 118.604 118.700 -0.182 0.000 2.725 106 N HA -0.129 4.614 4.740 0.005 0.000 0.251 106 N C -1.121 174.256 175.510 -0.221 0.000 1.031 106 N CA 1.246 54.144 53.050 -0.253 0.000 0.720 106 N CB -1.407 36.703 38.487 -0.629 0.000 0.930 106 N HN 0.519 nan 8.380 nan 0.000 0.543 107 T N 0.706 115.173 114.554 -0.145 0.000 2.876 107 T HA 0.457 4.810 4.350 0.005 0.000 0.289 107 T C -0.117 174.504 174.700 -0.132 0.000 1.014 107 T CA -0.712 61.311 62.100 -0.129 0.000 0.986 107 T CB 2.112 70.892 68.868 -0.146 0.000 1.021 107 T HN -0.073 nan 8.240 nan 0.000 0.458 108 K N 3.019 123.336 120.400 -0.138 0.000 2.345 108 K HA 0.619 4.942 4.320 0.005 0.000 0.255 108 K C -0.989 175.422 176.600 -0.315 0.000 0.934 108 K CA -0.504 55.669 56.287 -0.191 0.000 0.801 108 K CB 2.347 34.779 32.500 -0.113 0.000 1.137 108 K HN 0.525 nan 8.250 nan 0.000 0.424 109 I N 1.340 121.713 120.570 -0.329 0.000 2.499 109 I HA 0.285 4.458 4.170 0.005 0.000 0.288 109 I C 0.873 176.790 176.117 -0.334 0.000 1.048 109 I CA -0.750 60.334 61.300 -0.359 0.000 1.062 109 I CB 2.234 40.002 38.000 -0.387 0.000 1.238 109 I HN 0.689 nan 8.210 nan 0.000 0.426 110 G N 4.977 113.584 108.800 -0.323 0.000 2.514 110 G HA2 0.187 4.150 3.960 0.005 0.000 0.245 110 G HA3 0.187 4.150 3.960 0.005 0.000 0.245 110 G C -0.098 174.679 174.900 -0.205 0.000 1.488 110 G CA -0.455 44.496 45.100 -0.248 0.000 1.063 110 G HN 0.586 nan 8.290 nan 0.000 0.557 111 N N 0.692 119.277 118.700 -0.191 0.000 2.508 111 N HA 0.166 4.909 4.740 0.005 0.000 0.285 111 N C -0.006 175.276 175.510 -0.380 0.000 1.144 111 N CA -0.407 52.517 53.050 -0.210 0.000 0.978 111 N CB 0.753 39.148 38.487 -0.154 0.000 1.180 111 N HN 0.567 nan 8.380 nan 0.000 0.484 112 N N -0.930 117.525 118.700 -0.409 0.000 2.727 112 N HA -0.160 4.583 4.740 0.005 0.000 0.249 112 N C -1.080 174.108 175.510 -0.537 0.000 1.048 112 N CA 0.349 53.015 53.050 -0.639 0.000 0.714 112 N CB -0.890 36.737 38.487 -1.433 0.000 0.959 112 N HN 0.202 nan 8.380 nan 0.000 0.544 113 V N 0.618 120.368 119.914 -0.274 0.000 2.532 113 V HA 0.352 4.475 4.120 0.005 0.000 0.295 113 V C 0.472 176.415 176.094 -0.251 0.000 1.041 113 V CA -0.301 61.878 62.300 -0.202 0.000 0.926 113 V CB 2.245 34.050 31.823 -0.031 0.000 0.992 113 V HN 0.049 nan 8.190 nan 0.000 0.457 114 K N 4.851 125.058 120.400 -0.322 0.000 2.345 114 K HA 0.698 5.021 4.320 0.005 0.000 0.255 114 K C -1.376 175.005 176.600 -0.365 0.000 0.934 114 K CA -0.499 55.539 56.287 -0.415 0.000 0.801 114 K CB 2.356 34.633 32.500 -0.371 0.000 1.137 114 K HN 0.508 nan 8.250 nan 0.000 0.424 115 I N 2.146 122.461 120.570 -0.425 0.000 2.439 115 I HA 0.226 4.399 4.170 0.005 0.000 0.283 115 I C 0.634 176.600 176.117 -0.252 0.000 1.023 115 I CA -0.808 60.336 61.300 -0.260 0.000 1.100 115 I CB 1.826 39.754 38.000 -0.119 0.000 1.238 115 I HN 0.687 nan 8.210 nan 0.000 0.445 116 G N 3.749 112.422 108.800 -0.212 0.000 2.664 116 G HA2 0.139 4.102 3.960 0.005 0.000 0.242 116 G HA3 0.139 4.102 3.960 0.005 0.000 0.242 116 G C 0.147 175.002 174.900 -0.074 0.000 1.225 116 G CA -0.186 44.805 45.100 -0.182 0.000 0.849 116 G HN 0.523 nan 8.290 nan 0.000 0.581 117 T N 1.094 115.631 114.554 -0.028 0.000 2.891 117 T HA 0.051 4.404 4.350 0.005 0.000 0.296 117 T C 1.541 176.275 174.700 0.058 0.000 1.025 117 T CA 0.986 63.111 62.100 0.043 0.000 1.149 117 T CB -0.020 68.913 68.868 0.108 0.000 1.007 117 T HN 0.676 nan 8.240 nan 0.000 0.528 118 L N 1.467 122.723 121.223 0.055 0.000 5.174 118 L HA -0.233 4.110 4.340 0.005 0.000 0.420 118 L C 1.158 178.049 176.870 0.036 0.000 0.973 118 L CA 0.277 55.146 54.840 0.048 0.000 1.381 118 L CB -1.760 40.326 42.059 0.044 0.000 1.819 118 L HN 0.602 nan 8.230 nan 0.000 0.645 119 S N 0.326 116.041 115.700 0.025 0.000 2.558 119 S HA 0.114 4.587 4.470 0.005 0.000 0.287 119 S C 0.293 174.904 174.600 0.017 0.000 1.321 119 S CA 0.171 58.382 58.200 0.018 0.000 1.048 119 S CB 0.795 63.990 63.200 -0.007 0.000 0.844 119 S HN 0.232 nan 8.310 nan 0.000 0.512 120 D N 2.036 122.443 120.400 0.012 0.000 2.462 120 D HA 0.300 4.943 4.640 0.005 0.000 0.245 120 D C -1.120 175.083 176.300 -0.162 0.000 1.122 120 D CA -0.482 53.514 54.000 -0.007 0.000 0.864 120 D CB 0.410 41.294 40.800 0.140 0.000 1.098 120 D HN 0.124 nan 8.370 nan 0.000 0.541 121 I N 3.781 124.260 120.570 -0.152 0.000 2.330 121 I HA 0.206 4.379 4.170 0.005 0.000 0.289 121 I C 1.011 176.989 176.117 -0.233 0.000 1.001 121 I CA -0.697 60.471 61.300 -0.220 0.000 1.193 121 I CB 1.041 38.956 38.000 -0.142 0.000 1.345 121 I HN 0.298 nan 8.210 nan 0.000 0.461 122 Q N 4.738 124.344 119.800 -0.323 0.000 2.370 122 Q HA 0.189 4.532 4.340 0.005 0.000 0.186 122 Q C 0.278 176.162 176.000 -0.194 0.000 1.093 122 Q CA -0.240 55.425 55.803 -0.230 0.000 1.142 122 Q CB 0.582 29.160 28.738 -0.267 0.000 1.175 122 Q HN 0.603 nan 8.270 nan 0.000 0.625 123 H N -1.099 117.870 119.070 -0.169 0.000 2.509 123 H HA 0.187 4.744 4.556 0.003 0.000 0.359 123 H C -0.100 175.182 175.328 -0.076 0.000 1.253 123 H CA -0.334 55.595 56.048 -0.198 0.000 1.373 123 H CB 0.432 30.067 29.762 -0.212 0.000 1.555 123 H HN 0.638 nan 8.280 nan 0.000 0.586 124 H N -1.807 117.231 119.070 -0.052 0.000 2.791 124 H HA -0.126 4.436 4.556 0.010 0.000 0.302 124 H C -0.774 174.486 175.328 -0.113 0.000 1.198 124 H CA 0.726 56.726 56.048 -0.080 0.000 1.145 124 H CB -1.971 27.742 29.762 -0.082 0.000 1.385 124 H HN 0.309 nan 8.280 nan 0.000 0.409 125 V N 0.712 120.596 119.914 -0.050 0.000 2.581 125 V HA 0.340 4.463 4.120 0.005 0.000 0.303 125 V C -0.060 176.040 176.094 0.009 0.000 1.041 125 V CA -0.799 61.473 62.300 -0.046 0.000 0.907 125 V CB 2.254 34.002 31.823 -0.125 0.000 0.994 125 V HN 0.319 nan 8.190 nan 0.000 0.442 126 Y N 5.277 125.530 120.300 -0.079 0.000 2.328 126 Y HA 0.736 5.289 4.550 0.005 0.000 0.337 126 Y C -0.660 175.191 175.900 -0.081 0.000 0.966 126 Y CA -0.654 57.403 58.100 -0.071 0.000 1.136 126 Y CB 1.323 39.753 38.460 -0.050 0.000 1.170 126 Y HN 0.535 nan 8.280 nan 0.000 0.470 127 I N 6.671 126.870 120.570 -0.619 0.000 2.418 127 I HA 0.435 4.608 4.170 0.005 0.000 0.287 127 I C 0.724 176.423 176.117 -0.697 0.000 1.008 127 I CA -0.579 60.438 61.300 -0.471 0.000 1.104 127 I CB 1.654 39.495 38.000 -0.266 0.000 1.264 127 I HN 0.889 nan 8.210 nan 0.000 0.438 128 G N 5.542 114.084 108.800 -0.431 0.000 2.468 128 G HA2 0.155 4.118 3.960 0.005 0.000 0.264 128 G HA3 0.155 4.118 3.960 0.005 0.000 0.264 128 G C -0.067 174.679 174.900 -0.256 0.000 1.460 128 G CA -0.437 44.496 45.100 -0.278 0.000 1.060 128 G HN 0.584 nan 8.290 nan 0.000 0.543 129 N N -1.431 117.141 118.700 -0.213 0.000 2.472 129 N HA 0.252 4.995 4.740 0.005 0.000 0.289 129 N C -0.780 174.547 175.510 -0.305 0.000 1.156 129 N CA -0.449 52.461 53.050 -0.233 0.000 0.940 129 N CB 1.153 39.587 38.487 -0.088 0.000 1.200 129 N HN 0.463 nan 8.380 nan 0.000 0.511 130 Y N -1.696 118.387 120.300 -0.362 0.000 3.305 130 Y HA -0.220 4.333 4.550 0.005 0.000 0.212 130 Y C -0.269 175.384 175.900 -0.412 0.000 1.248 130 Y CA 0.005 57.870 58.100 -0.392 0.000 1.359 130 Y CB -1.623 36.540 38.460 -0.496 0.000 1.407 130 Y HN 0.163 nan 8.280 nan 0.000 0.572 131 V N 0.720 120.449 119.914 -0.307 0.000 2.481 131 V HA 0.315 4.438 4.120 0.005 0.000 0.286 131 V C 0.249 176.085 176.094 -0.431 0.000 1.042 131 V CA -0.835 61.272 62.300 -0.322 0.000 0.928 131 V CB 1.975 33.657 31.823 -0.235 0.000 0.986 131 V HN 0.312 nan 8.190 nan 0.000 0.462 132 N N 4.154 122.475 118.700 -0.632 0.000 2.446 132 N HA 0.615 5.358 4.740 0.005 0.000 0.265 132 N C -1.118 174.134 175.510 -0.431 0.000 0.975 132 N CA -0.347 52.297 53.050 -0.676 0.000 0.928 132 N CB 1.450 39.151 38.487 -1.310 0.000 1.160 132 N HN 0.549 nan 8.380 nan 0.000 0.495 133 I N 2.134 122.529 120.570 -0.293 0.000 2.439 133 I HA 0.225 4.398 4.170 0.005 0.000 0.285 133 I C 0.199 176.240 176.117 -0.126 0.000 1.021 133 I CA -0.655 60.542 61.300 -0.171 0.000 1.091 133 I CB 1.067 38.989 38.000 -0.131 0.000 1.242 133 I HN 0.572 nan 8.210 nan 0.000 0.439 134 H N 3.823 122.813 119.070 -0.133 0.000 2.689 134 H HA 0.363 4.922 4.556 0.005 0.000 0.240 134 H C 0.111 175.449 175.328 0.017 0.000 1.561 134 H CA -0.103 55.918 56.048 -0.045 0.000 1.600 134 H CB 1.133 30.904 29.762 0.016 0.000 1.620 134 H HN 0.395 nan 8.280 nan 0.000 0.865 135 S N 1.309 117.283 115.700 0.457 0.000 2.549 135 S HA -0.062 4.411 4.470 0.005 0.000 0.279 135 S C 0.470 175.217 174.600 0.245 0.000 1.321 135 S CA -0.022 58.356 58.200 0.296 0.000 1.054 135 S CB -0.050 63.369 63.200 0.364 0.000 0.899 135 S HN 0.670 nan 8.310 nan 0.000 0.497 136 N N 1.431 120.202 118.700 0.118 0.000 2.714 136 N HA -0.167 4.576 4.740 0.005 0.000 0.253 136 N C -0.908 174.602 175.510 -0.000 0.000 1.024 136 N CA 0.328 53.375 53.050 -0.006 0.000 0.726 136 N CB -1.307 37.055 38.487 -0.209 0.000 0.908 136 N HN 0.309 nan 8.380 nan 0.000 0.542 137 V N 1.679 121.631 119.914 0.064 0.000 2.539 137 V HA 0.514 4.637 4.120 0.005 0.000 0.292 137 V C 0.187 176.343 176.094 0.104 0.000 1.045 137 V CA -0.689 61.664 62.300 0.088 0.000 0.945 137 V CB 1.204 33.069 31.823 0.069 0.000 0.993 137 V HN 0.270 nan 8.190 nan 0.000 0.464 138 F N 5.372 125.317 119.950 -0.009 0.000 2.402 138 F HA 0.645 5.174 4.527 0.004 0.000 0.355 138 F C -0.387 175.407 175.800 -0.009 0.000 1.123 138 F CA -0.553 57.438 58.000 -0.015 0.000 1.021 138 F CB 1.383 40.373 39.000 -0.016 0.000 1.160 138 F HN 0.216 nan 8.300 nan 0.000 0.451 139 V N 6.841 126.313 119.914 -0.737 0.000 2.313 139 V HA 0.459 4.582 4.120 0.005 0.000 0.278 139 V C 0.760 176.341 176.094 -0.854 0.000 1.017 139 V CA -0.660 61.308 62.300 -0.553 0.000 0.823 139 V CB 0.711 32.350 31.823 -0.307 0.000 1.010 139 V HN 0.973 nan 8.190 nan 0.000 0.443 140 G N 3.818 112.240 108.800 -0.630 0.000 2.544 140 G HA2 0.314 4.277 3.960 0.005 0.000 0.242 140 G HA3 0.314 4.277 3.960 0.005 0.000 0.242 140 G C 0.196 174.953 174.900 -0.239 0.000 1.247 140 G CA -0.345 44.560 45.100 -0.325 0.000 0.840 140 G HN 0.931 nan 8.290 nan 0.000 0.578 141 E N 0.152 120.210 120.200 -0.238 0.000 2.467 141 E HA 0.081 4.434 4.350 0.005 0.000 0.264 141 E C 0.106 176.607 176.600 -0.165 0.000 1.020 141 E CA 0.292 56.491 56.400 -0.335 0.000 0.945 141 E CB 0.369 29.682 29.700 -0.645 0.000 0.942 141 E HN 0.605 nan 8.360 nan 0.000 0.449 142 K N 0.052 120.380 120.400 -0.120 0.000 3.553 142 K HA -0.144 4.179 4.320 0.005 0.000 0.303 142 K C -0.498 176.074 176.600 -0.047 0.000 1.327 142 K CA 0.857 57.110 56.287 -0.057 0.000 0.983 142 K CB -1.865 30.604 32.500 -0.051 0.000 1.275 142 K HN 0.574 nan 8.250 nan 0.000 0.453 143 S N 0.668 116.329 115.700 -0.064 0.000 2.572 143 S HA 0.364 4.837 4.470 0.005 0.000 0.279 143 S C 0.361 174.958 174.600 -0.006 0.000 1.341 143 S CA -0.088 58.084 58.200 -0.048 0.000 1.043 143 S CB 0.846 64.003 63.200 -0.072 0.000 0.887 143 S HN 0.205 nan 8.310 nan 0.000 0.516 144 I N 3.182 123.749 120.570 -0.004 0.000 2.439 144 I HA 0.371 4.544 4.170 0.005 0.000 0.283 144 I C -0.878 175.287 176.117 0.081 0.000 1.023 144 I CA -0.157 61.178 61.300 0.058 0.000 1.100 144 I CB 0.996 38.956 38.000 -0.066 0.000 1.238 144 I HN 0.438 nan 8.210 nan 0.000 0.445 145 I N 6.784 127.461 120.570 0.179 0.000 2.354 145 I HA 0.343 4.516 4.170 0.005 0.000 0.286 145 I C 0.153 176.377 176.117 0.177 0.000 1.007 145 I CA -0.931 60.436 61.300 0.112 0.000 1.167 145 I CB 1.021 39.038 38.000 0.029 0.000 1.320 145 I HN 0.406 nan 8.210 nan 0.000 0.458 146 K N 3.454 123.939 120.400 0.141 0.000 2.140 146 K HA 0.237 4.560 4.320 0.005 0.000 0.237 146 K C -0.354 176.272 176.600 0.043 0.000 1.045 146 K CA -0.707 55.669 56.287 0.149 0.000 0.896 146 K CB 0.637 33.202 32.500 0.108 0.000 1.122 146 K HN 0.391 nan 8.250 nan 0.000 0.503 147 D N -0.000 120.386 120.400 -0.024 0.000 2.478 147 D HA -0.033 4.610 4.640 0.005 0.000 0.234 147 D C 0.340 176.515 176.300 -0.208 0.000 1.154 147 D CA 0.454 54.294 54.000 -0.266 0.000 0.874 147 D CB -0.090 40.489 40.800 -0.369 0.000 1.198 147 D HN 0.396 nan 8.370 nan 0.000 0.455 148 F N -1.996 117.965 119.950 0.018 0.000 2.973 148 F HA -0.265 4.266 4.527 0.005 0.000 0.299 148 F C 0.496 176.466 175.800 0.284 0.000 0.737 148 F CA 0.141 58.234 58.000 0.156 0.000 1.151 148 F CB -2.069 36.909 39.000 -0.036 0.000 1.440 148 F HN 0.079 nan 8.300 nan 0.000 0.367 149 V N -0.709 119.323 119.914 0.196 0.000 2.881 149 V HA 0.204 4.327 4.120 0.005 0.000 0.303 149 V C 0.154 176.262 176.094 0.023 0.000 1.070 149 V CA -0.103 62.339 62.300 0.238 0.000 1.074 149 V CB 0.998 32.898 31.823 0.128 0.000 1.012 149 V HN 0.237 nan 8.190 nan 0.000 0.482 150 W N 4.039 125.342 121.300 0.006 0.000 2.600 150 W HA 0.695 5.358 4.660 0.005 0.000 0.325 150 W C -0.799 175.590 176.519 -0.216 0.000 1.034 150 W CA -0.448 56.751 57.345 -0.243 0.000 1.226 150 W CB 1.255 30.482 29.460 -0.389 0.000 1.379 150 W HN 0.264 nan 8.180 nan 0.000 0.466 151 L N 4.713 125.871 121.223 -0.107 0.000 2.318 151 L HA 0.460 4.803 4.340 0.005 0.000 0.277 151 L C -0.327 176.493 176.870 -0.085 0.000 1.008 151 L CA -0.791 54.043 54.840 -0.010 0.000 0.846 151 L CB 0.302 42.364 42.059 0.005 0.000 1.220 151 L HN 0.247 nan 8.230 nan 0.000 0.423 152 F N 3.145 123.181 119.950 0.144 0.000 2.426 152 F HA 0.308 4.838 4.527 0.005 0.000 0.309 152 F C -1.607 174.261 175.800 0.112 0.000 1.246 152 F CA -1.762 56.300 58.000 0.103 0.000 1.229 152 F CB -0.166 38.841 39.000 0.012 0.000 1.255 152 F HN 0.265 nan 8.300 nan 0.000 0.558 153 P HA -0.045 nan 4.420 nan 0.000 0.264 153 P C -0.558 176.953 177.300 0.353 0.000 1.183 153 P CA 0.804 64.076 63.100 0.287 0.000 0.763 153 P CB -0.015 31.775 31.700 0.150 0.000 0.807 154 H N -2.368 116.769 119.070 0.111 0.000 2.899 154 H HA -0.138 4.421 4.556 0.005 0.000 0.282 154 H C -0.132 175.257 175.328 0.102 0.000 1.198 154 H CA -0.386 55.719 56.048 0.096 0.000 1.140 154 H CB -1.788 28.016 29.762 0.070 0.000 1.317 154 H HN 0.187 nan 8.280 nan 0.000 0.375 155 V N 1.279 121.323 119.914 0.217 0.000 2.732 155 V HA 0.291 4.414 4.120 0.005 0.000 0.297 155 V C 0.716 176.911 176.094 0.169 0.000 1.060 155 V CA -0.138 62.266 62.300 0.173 0.000 1.038 155 V CB 1.998 33.918 31.823 0.162 0.000 1.003 155 V HN 0.127 nan 8.190 nan 0.000 0.481 156 V N 5.559 125.569 119.914 0.160 0.000 2.623 156 V HA 0.440 4.563 4.120 0.005 0.000 0.304 156 V C -0.607 175.601 176.094 0.190 0.000 1.054 156 V CA -0.523 61.906 62.300 0.215 0.000 0.882 156 V CB 1.860 33.773 31.823 0.150 0.000 1.002 156 V HN 0.590 nan 8.190 nan 0.000 0.424 157 L N 4.942 126.307 121.223 0.237 0.000 2.294 157 L HA 0.603 4.946 4.340 0.005 0.000 0.283 157 L C 0.657 177.662 176.870 0.225 0.000 1.015 157 L CA -0.236 54.698 54.840 0.156 0.000 0.831 157 L CB 1.828 43.926 42.059 0.066 0.000 1.217 157 L HN 0.849 nan 8.230 nan 0.000 0.420 158 T N -0.777 113.875 114.554 0.162 0.000 2.884 158 T HA 0.416 4.769 4.350 0.005 0.000 0.277 158 T C 0.434 175.196 174.700 0.104 0.000 0.976 158 T CA -0.397 61.798 62.100 0.159 0.000 0.956 158 T CB 1.734 70.659 68.868 0.095 0.000 1.113 158 T HN 0.697 nan 8.240 nan 0.000 0.554 159 N N -2.121 116.633 118.700 0.089 0.000 1.938 159 N HA 0.112 4.855 4.740 0.005 0.000 0.225 159 N C -1.228 174.309 175.510 0.045 0.000 1.400 159 N CA -0.367 52.716 53.050 0.055 0.000 0.772 159 N CB 0.300 38.812 38.487 0.041 0.000 1.124 159 N HN 0.587 nan 8.380 nan 0.000 0.513 160 D N 1.313 121.742 120.400 0.047 0.000 2.460 160 D HA 0.358 5.001 4.640 0.005 0.000 0.232 160 D C -1.758 174.561 176.300 0.030 0.000 1.079 160 D CA -1.867 52.155 54.000 0.036 0.000 0.864 160 D CB 2.035 42.855 40.800 0.035 0.000 1.048 160 D HN -0.041 nan 8.370 nan 0.000 0.523 161 P HA -0.015 nan 4.420 nan 0.000 0.218 161 P C 0.185 177.497 177.300 0.020 0.000 1.149 161 P CA 1.011 64.126 63.100 0.025 0.000 0.817 161 P CB 0.265 31.980 31.700 0.025 0.000 0.785 162 T N -4.866 109.699 114.554 0.018 0.000 3.446 162 T HA 0.332 4.685 4.350 0.005 0.000 0.289 162 T C -3.180 171.528 174.700 0.013 0.000 1.203 162 T CA -2.168 59.941 62.100 0.014 0.000 1.645 162 T CB 0.712 69.588 68.868 0.013 0.000 0.841 162 T HN -0.129 nan 8.240 nan 0.000 0.617 163 P HA 0.387 nan 4.420 nan 0.000 0.271 163 P C -2.325 174.980 177.300 0.009 0.000 1.216 163 P CA -0.863 62.244 63.100 0.012 0.000 0.776 163 P CB -0.006 31.699 31.700 0.009 0.000 0.881 164 P HA 0.359 nan 4.420 nan 0.000 0.292 164 P C -0.793 176.516 177.300 0.015 0.000 1.283 164 P CA -0.334 62.774 63.100 0.013 0.000 0.835 164 P CB 1.164 32.872 31.700 0.012 0.000 1.017 165 S N 0.764 116.475 115.700 0.018 0.000 2.638 165 S HA 0.339 4.812 4.470 0.005 0.000 0.274 165 S C 0.262 174.874 174.600 0.020 0.000 1.157 165 S CA -0.796 57.415 58.200 0.017 0.000 0.826 165 S CB 1.096 64.306 63.200 0.016 0.000 1.139 165 S HN 0.309 nan 8.310 nan 0.000 0.474 166 N N 0.123 118.834 118.700 0.017 0.000 2.422 166 N HA 0.151 4.894 4.740 0.005 0.000 0.181 166 N C -0.926 174.593 175.510 0.015 0.000 1.080 166 N CA 0.301 53.361 53.050 0.017 0.000 0.893 166 N CB 0.087 38.582 38.487 0.014 0.000 0.973 166 N HN 0.552 nan 8.380 nan 0.000 0.456 167 E N 1.083 121.292 120.200 0.015 0.000 2.183 167 E HA 0.290 4.643 4.350 0.005 0.000 0.250 167 E C -0.783 175.827 176.600 0.015 0.000 0.901 167 E CA -0.137 56.270 56.400 0.012 0.000 0.741 167 E CB 0.908 30.614 29.700 0.011 0.000 1.182 167 E HN 0.156 nan 8.360 nan 0.000 0.425 168 L N 2.918 124.150 121.223 0.014 0.000 2.375 168 L HA 0.494 4.837 4.340 0.005 0.000 0.271 168 L C -0.134 176.744 176.870 0.012 0.000 1.107 168 L CA -0.768 54.082 54.840 0.017 0.000 0.806 168 L CB 0.562 42.631 42.059 0.017 0.000 1.146 168 L HN 0.357 nan 8.230 nan 0.000 0.447 169 L N 2.031 123.265 121.223 0.019 0.000 2.406 169 L HA 0.490 4.833 4.340 0.005 0.000 0.270 169 L C 0.422 177.302 176.870 0.017 0.000 0.982 169 L CA -0.504 54.348 54.840 0.021 0.000 0.843 169 L CB 1.636 43.717 42.059 0.036 0.000 1.225 169 L HN 0.676 nan 8.230 nan 0.000 0.412 170 G N 2.121 110.921 108.800 -0.000 0.000 2.572 170 G HA2 0.448 4.411 3.960 0.005 0.000 0.261 170 G HA3 0.448 4.411 3.960 0.005 0.000 0.261 170 G C -0.254 174.631 174.900 -0.025 0.000 1.197 170 G CA -0.353 44.739 45.100 -0.014 0.000 0.870 170 G HN 0.257 nan 8.290 nan 0.000 0.548 171 V N 0.074 119.968 119.914 -0.032 0.000 2.567 171 V HA 0.432 4.555 4.120 0.005 0.000 0.289 171 V C 0.466 176.480 176.094 -0.132 0.000 1.049 171 V CA -0.188 62.077 62.300 -0.057 0.000 0.969 171 V CB 1.680 33.497 31.823 -0.011 0.000 0.995 171 V HN 0.746 nan 8.190 nan 0.000 0.471 172 T N 6.118 120.504 114.554 -0.280 0.000 2.786 172 T HA 0.623 4.976 4.350 0.005 0.000 0.283 172 T C -0.404 174.194 174.700 -0.169 0.000 0.992 172 T CA -0.085 61.830 62.100 -0.309 0.000 0.954 172 T CB 0.670 69.161 68.868 -0.629 0.000 0.934 172 T HN 0.379 nan 8.240 nan 0.000 0.440 173 I N 3.621 124.163 120.570 -0.047 0.000 2.382 173 I HA 0.301 4.474 4.170 0.005 0.000 0.285 173 I C 0.587 176.748 176.117 0.074 0.000 1.007 173 I CA -0.888 60.433 61.300 0.036 0.000 1.142 173 I CB 1.204 39.243 38.000 0.066 0.000 1.289 173 I HN 0.462 nan 8.210 nan 0.000 0.453 174 E N 5.463 125.727 120.200 0.106 0.000 2.376 174 E HA 0.314 4.667 4.350 0.005 0.000 0.254 174 E C 0.025 176.739 176.600 0.191 0.000 1.213 174 E CA -0.791 55.691 56.400 0.137 0.000 0.945 174 E CB 0.944 30.731 29.700 0.145 0.000 1.057 174 E HN 0.444 nan 8.360 nan 0.000 0.479 175 L N 1.281 122.619 121.223 0.192 0.000 2.720 175 L HA -0.238 4.105 4.340 0.005 0.000 0.289 175 L C 0.444 177.550 176.870 0.393 0.000 1.232 175 L CA 0.608 55.563 54.840 0.191 0.000 0.915 175 L CB -0.660 41.552 42.059 0.256 0.000 1.184 175 L HN 0.647 nan 8.230 nan 0.000 0.491 176 F N -0.032 120.192 119.950 0.457 0.000 2.841 176 F HA -0.321 4.210 4.527 0.005 0.000 0.384 176 F C 1.393 177.585 175.800 0.654 0.000 0.622 176 F CA 0.764 59.118 58.000 0.590 0.000 1.044 176 F CB -1.783 37.335 39.000 0.197 0.000 1.571 176 F HN 0.640 nan 8.300 nan 0.000 0.296 177 A N 0.762 123.921 122.820 0.564 0.000 2.520 177 A HA 0.449 4.772 4.320 0.005 0.000 0.235 177 A C 0.231 178.083 177.584 0.448 0.000 1.065 177 A CA 0.374 52.667 52.037 0.427 0.000 0.764 177 A CB 0.316 19.478 19.000 0.271 0.000 1.002 177 A HN 0.259 nan 8.150 nan 0.000 0.502 178 V N 3.610 123.729 119.914 0.342 0.000 2.540 178 V HA 0.355 4.478 4.120 0.005 0.000 0.302 178 V C -0.630 175.612 176.094 0.246 0.000 1.035 178 V CA -0.556 61.937 62.300 0.322 0.000 0.873 178 V CB 1.584 33.540 31.823 0.222 0.000 0.992 178 V HN 0.677 nan 8.190 nan 0.000 0.428 179 I N 4.238 124.983 120.570 0.293 0.000 2.355 179 I HA 0.596 4.769 4.170 0.005 0.000 0.288 179 I C 0.659 176.969 176.117 0.322 0.000 0.999 179 I CA -0.484 60.954 61.300 0.230 0.000 1.163 179 I CB 1.167 39.280 38.000 0.187 0.000 1.316 179 I HN 0.692 nan 8.210 nan 0.000 0.454 180 A N 5.070 128.002 122.820 0.186 0.000 2.280 180 A HA 0.739 5.062 4.320 0.005 0.000 0.268 180 A C 0.681 178.342 177.584 0.128 0.000 1.111 180 A CA -0.211 51.891 52.037 0.108 0.000 0.814 180 A CB 0.204 19.158 19.000 -0.077 0.000 1.093 180 A HN 0.863 nan 8.150 nan 0.000 0.498 181 A N -0.231 122.622 122.820 0.055 0.000 2.587 181 A HA 0.345 4.668 4.320 0.005 0.000 0.233 181 A C 1.239 178.860 177.584 0.062 0.000 1.049 181 A CA 0.796 52.875 52.037 0.071 0.000 0.754 181 A CB -0.397 18.592 19.000 -0.019 0.000 0.977 181 A HN 1.308 nan 8.150 nan 0.000 0.509 182 R N 0.040 120.603 120.500 0.104 0.000 3.741 182 R HA -0.148 4.195 4.340 0.005 0.000 0.292 182 R C -0.222 176.132 176.300 0.090 0.000 1.176 182 R CA 0.904 57.069 56.100 0.108 0.000 0.794 182 R CB -1.908 28.419 30.300 0.046 0.000 1.213 182 R HN 0.796 nan 8.270 nan 0.000 0.494 183 S N -0.756 115.004 115.700 0.099 0.000 2.646 183 S HA 0.552 5.025 4.470 0.005 0.000 0.276 183 S C -0.265 174.389 174.600 0.089 0.000 1.222 183 S CA -0.339 57.910 58.200 0.082 0.000 1.014 183 S CB 2.508 65.758 63.200 0.083 0.000 0.991 183 S HN 0.237 nan 8.310 nan 0.000 0.533 184 V N 2.544 122.502 119.914 0.073 0.000 2.735 184 V HA 0.730 4.853 4.120 0.005 0.000 0.310 184 V C -1.349 174.786 176.094 0.068 0.000 1.061 184 V CA -0.488 61.857 62.300 0.074 0.000 0.913 184 V CB 1.907 33.764 31.823 0.056 0.000 1.005 184 V HN 0.617 nan 8.190 nan 0.000 0.428 185 V N 7.183 127.142 119.914 0.076 0.000 2.487 185 V HA 0.489 4.612 4.120 0.005 0.000 0.298 185 V C -0.165 175.967 176.094 0.064 0.000 1.028 185 V CA -0.658 61.683 62.300 0.068 0.000 0.860 185 V CB 1.395 33.260 31.823 0.070 0.000 0.991 185 V HN 0.800 nan 8.190 nan 0.000 0.427 186 L N 6.849 128.105 121.223 0.055 0.000 2.464 186 L HA 0.357 4.700 4.340 0.005 0.000 0.264 186 L C -2.147 174.755 176.870 0.053 0.000 1.199 186 L CA -1.149 53.721 54.840 0.051 0.000 0.818 186 L CB -0.244 41.841 42.059 0.042 0.000 1.102 186 L HN 0.411 nan 8.230 nan 0.000 0.473 187 P HA 0.092 nan 4.420 nan 0.000 0.265 187 P C 0.608 177.941 177.300 0.054 0.000 1.187 187 P CA 1.007 64.136 63.100 0.048 0.000 0.766 187 P CB 0.498 32.223 31.700 0.042 0.000 0.820 188 G N 2.290 111.123 108.800 0.055 0.000 2.175 188 G HA2 -0.244 3.719 3.960 0.005 0.000 0.265 188 G HA3 -0.244 3.719 3.960 0.005 0.000 0.265 188 G C 0.309 175.301 174.900 0.153 0.000 0.979 188 G CA -0.356 44.797 45.100 0.087 0.000 0.663 188 G HN 0.423 nan 8.290 nan 0.000 0.533 189 I N 0.996 121.633 120.570 0.111 0.000 2.638 189 I HA 0.292 4.465 4.170 0.005 0.000 0.286 189 I C 0.718 176.923 176.117 0.148 0.000 1.088 189 I CA -0.388 60.999 61.300 0.146 0.000 1.397 189 I CB 0.569 38.624 38.000 0.091 0.000 1.414 189 I HN 0.135 nan 8.210 nan 0.000 0.566 190 H N 5.823 124.914 119.070 0.036 0.000 2.505 190 H HA 0.493 5.051 4.556 0.003 0.000 0.338 190 H C -0.661 174.696 175.328 0.050 0.000 1.057 190 H CA -0.609 55.463 56.048 0.041 0.000 1.202 190 H CB 2.352 32.135 29.762 0.035 0.000 1.466 190 H HN 0.358 nan 8.280 nan 0.000 0.499 191 I N 4.029 124.674 120.570 0.126 0.000 2.330 191 I HA 0.075 4.248 4.170 0.005 0.000 0.289 191 I C 0.308 176.504 176.117 0.131 0.000 1.001 191 I CA -0.549 60.820 61.300 0.116 0.000 1.193 191 I CB 0.777 38.836 38.000 0.099 0.000 1.345 191 I HN 0.498 nan 8.210 nan 0.000 0.461 192 N N 5.478 124.257 118.700 0.132 0.000 2.347 192 N HA 0.148 4.891 4.740 0.005 0.000 0.253 192 N C -0.148 175.451 175.510 0.148 0.000 1.274 192 N CA -0.437 52.694 53.050 0.135 0.000 0.941 192 N CB 0.643 39.196 38.487 0.111 0.000 1.200 192 N HN 0.523 nan 8.380 nan 0.000 0.514 193 E N 0.817 121.112 120.200 0.158 0.000 2.608 193 E HA -0.142 4.211 4.350 0.005 0.000 0.259 193 E C -0.415 176.293 176.600 0.179 0.000 0.951 193 E CA 0.679 57.200 56.400 0.201 0.000 0.945 193 E CB 0.092 29.907 29.700 0.192 0.000 0.916 193 E HN 0.389 nan 8.360 nan 0.000 0.477 194 D N -0.168 120.384 120.400 0.253 0.000 2.911 194 D HA -0.215 4.428 4.640 0.005 0.000 0.227 194 D C -0.236 176.142 176.300 0.130 0.000 1.164 194 D CA 1.147 55.262 54.000 0.192 0.000 0.782 194 D CB -0.979 39.847 40.800 0.044 0.000 1.094 194 D HN 0.509 nan 8.370 nan 0.000 0.425 195 A N -0.077 122.827 122.820 0.141 0.000 2.287 195 A HA 0.591 4.914 4.320 0.005 0.000 0.273 195 A C 0.053 177.662 177.584 0.042 0.000 1.091 195 A CA -0.345 51.734 52.037 0.071 0.000 0.817 195 A CB 0.967 20.017 19.000 0.084 0.000 1.069 195 A HN 0.224 nan 8.150 nan 0.000 0.492 196 L N 1.695 122.895 121.223 -0.038 0.000 2.404 196 L HA 0.585 4.928 4.340 0.005 0.000 0.272 196 L C -1.113 175.740 176.870 -0.028 0.000 0.980 196 L CA -0.206 54.586 54.840 -0.080 0.000 0.836 196 L CB 1.813 43.706 42.059 -0.276 0.000 1.238 196 L HN 0.362 nan 8.230 nan 0.000 0.408 197 V N 5.083 125.009 119.914 0.020 0.000 2.370 197 V HA 0.643 4.766 4.120 0.005 0.000 0.279 197 V C 0.995 177.096 176.094 0.012 0.000 1.029 197 V CA -0.238 62.078 62.300 0.027 0.000 0.870 197 V CB 1.127 32.987 31.823 0.062 0.000 0.984 197 V HN 0.915 nan 8.190 nan 0.000 0.451 198 G N 3.547 112.342 108.800 -0.008 0.000 2.527 198 G HA2 0.474 4.437 3.960 0.005 0.000 0.248 198 G HA3 0.474 4.437 3.960 0.005 0.000 0.248 198 G C 0.418 175.310 174.900 -0.013 0.000 1.231 198 G CA 0.079 45.165 45.100 -0.024 0.000 0.838 198 G HN 1.165 nan 8.290 nan 0.000 0.570 199 A N 0.083 122.882 122.820 -0.035 0.000 2.587 199 A HA 0.474 4.797 4.320 0.005 0.000 0.235 199 A C 1.793 179.372 177.584 -0.008 0.000 1.044 199 A CA 1.362 53.382 52.037 -0.028 0.000 0.754 199 A CB -0.462 18.502 19.000 -0.060 0.000 0.968 199 A HN 2.658 nan 8.150 nan 0.000 0.509 200 G N 0.749 109.555 108.800 0.010 0.000 2.189 200 G HA2 0.098 4.061 3.960 0.005 0.000 0.267 200 G HA3 0.098 4.061 3.960 0.005 0.000 0.267 200 G C 0.708 175.621 174.900 0.022 0.000 0.975 200 G CA 0.814 45.924 45.100 0.016 0.000 0.644 200 G HN 2.284 nan 8.290 nan 0.000 0.537 201 A N -0.810 122.024 122.820 0.024 0.000 2.406 201 A HA 0.613 4.936 4.320 0.005 0.000 0.243 201 A C 0.442 178.046 177.584 0.033 0.000 1.082 201 A CA 0.711 52.762 52.037 0.025 0.000 0.786 201 A CB 0.907 19.922 19.000 0.024 0.000 1.029 201 A HN 1.171 nan 8.150 nan 0.000 0.495 202 V N 2.504 122.436 119.914 0.029 0.000 2.325 202 V HA 0.246 4.369 4.120 0.005 0.000 0.280 202 V C -0.384 175.730 176.094 0.033 0.000 1.016 202 V CA -0.434 61.885 62.300 0.032 0.000 0.818 202 V CB 1.227 33.065 31.823 0.025 0.000 1.019 202 V HN 0.591 nan 8.190 nan 0.000 0.434 203 V N 4.809 124.747 119.914 0.041 0.000 2.372 203 V HA 0.192 4.315 4.120 0.005 0.000 0.261 203 V C 1.384 177.503 176.094 0.042 0.000 1.055 203 V CA 0.447 62.773 62.300 0.043 0.000 0.930 203 V CB 0.946 32.800 31.823 0.052 0.000 1.031 203 V HN 1.005 nan 8.190 nan 0.000 0.479 204 T N 1.218 115.794 114.554 0.037 0.000 3.069 204 T HA 0.333 4.686 4.350 0.005 0.000 0.252 204 T C 0.365 175.087 174.700 0.037 0.000 1.053 204 T CA -0.088 62.033 62.100 0.035 0.000 0.964 204 T CB 0.118 69.002 68.868 0.027 0.000 1.005 204 T HN 0.583 nan 8.240 nan 0.000 0.532 205 K N 0.724 121.148 120.400 0.041 0.000 2.555 205 K HA 0.479 4.802 4.320 0.005 0.000 0.279 205 K C -1.706 174.927 176.600 0.054 0.000 0.986 205 K CA -1.133 55.179 56.287 0.042 0.000 0.880 205 K CB 1.098 33.616 32.500 0.031 0.000 1.474 205 K HN -0.135 nan 8.250 nan 0.000 0.433 206 D N 0.999 121.436 120.400 0.061 0.000 2.478 206 D HA 0.052 4.695 4.640 0.005 0.000 0.234 206 D C -0.481 175.860 176.300 0.067 0.000 1.154 206 D CA 0.234 54.283 54.000 0.083 0.000 0.874 206 D CB 0.616 41.453 40.800 0.063 0.000 1.198 206 D HN 0.064 nan 8.370 nan 0.000 0.455 207 V N 3.724 123.686 119.914 0.081 0.000 2.417 207 V HA 0.296 4.419 4.120 0.005 0.000 0.291 207 V C -2.118 174.015 176.094 0.066 0.000 1.024 207 V CA -1.677 60.661 62.300 0.063 0.000 0.861 207 V CB 1.821 33.682 31.823 0.063 0.000 0.985 207 V HN 0.410 nan 8.190 nan 0.000 0.436 208 P HA 0.186 nan 4.420 nan 0.000 0.272 208 P C -0.272 177.057 177.300 0.049 0.000 1.223 208 P CA -0.511 62.615 63.100 0.044 0.000 0.784 208 P CB 0.589 32.306 31.700 0.029 0.000 0.923 209 K N 1.915 122.347 120.400 0.053 0.000 2.559 209 K HA -0.120 4.203 4.320 0.005 0.000 0.279 209 K C 0.501 177.124 176.600 0.039 0.000 0.967 209 K CA 0.698 57.020 56.287 0.057 0.000 1.000 209 K CB -0.237 32.294 32.500 0.052 0.000 0.890 209 K HN 0.539 nan 8.250 nan 0.000 0.501 210 E N -0.416 119.806 120.200 0.038 0.000 2.365 210 E HA -0.281 4.072 4.350 0.005 0.000 0.237 210 E C -0.749 175.849 176.600 -0.002 0.000 1.238 210 E CA 0.570 56.978 56.400 0.014 0.000 0.718 210 E CB -1.648 28.058 29.700 0.010 0.000 1.218 210 E HN 0.448 nan 8.360 nan 0.000 0.387 211 T N 0.060 114.614 114.554 -0.001 0.000 2.908 211 T HA 0.514 4.867 4.350 0.005 0.000 0.290 211 T C -0.064 174.617 174.700 -0.032 0.000 1.034 211 T CA -0.648 61.445 62.100 -0.011 0.000 1.010 211 T CB 2.406 71.278 68.868 0.007 0.000 1.068 211 T HN 0.031 nan 8.240 nan 0.000 0.481 212 V N 3.032 122.923 119.914 -0.038 0.000 2.483 212 V HA 0.725 4.848 4.120 0.005 0.000 0.295 212 V C -0.110 175.971 176.094 -0.021 0.000 1.035 212 V CA -0.716 61.555 62.300 -0.048 0.000 0.896 212 V CB 1.355 33.141 31.823 -0.061 0.000 0.986 212 V HN 0.781 nan 8.190 nan 0.000 0.447 213 V N 3.445 123.350 119.914 -0.014 0.000 2.789 213 V HA 0.992 5.115 4.120 0.005 0.000 0.311 213 V C -0.553 175.540 176.094 -0.003 0.000 1.073 213 V CA -0.707 61.592 62.300 -0.002 0.000 0.921 213 V CB 1.736 33.566 31.823 0.011 0.000 1.009 213 V HN 0.986 nan 8.190 nan 0.000 0.426 214 V N 0.234 120.148 119.914 -0.001 0.000 3.159 214 V HA 1.123 5.246 4.120 0.005 0.000 0.308 214 V C 0.284 176.380 176.094 0.003 0.000 1.190 214 V CA -0.068 62.231 62.300 -0.002 0.000 1.037 214 V CB 1.076 32.894 31.823 -0.008 0.000 1.060 214 V HN 2.862 nan 8.190 nan 0.000 0.437 215 G N 1.292 110.094 108.800 0.004 0.000 2.712 215 G HA2 -0.079 3.884 3.960 0.005 0.000 0.683 215 G HA3 -0.079 3.884 3.960 0.005 0.000 0.683 215 G C -0.787 174.119 174.900 0.010 0.000 1.320 215 G CA -0.070 45.034 45.100 0.006 0.000 0.847 215 G HN 1.956 nan 8.290 nan 0.000 0.553 216 N N 0.862 119.568 118.700 0.010 0.000 2.576 216 N HA 0.578 5.321 4.740 0.005 0.000 0.269 216 N C -2.136 173.380 175.510 0.010 0.000 1.058 216 N CA -1.256 51.801 53.050 0.012 0.000 0.860 216 N CB 1.495 39.988 38.487 0.011 0.000 1.249 216 N HN 0.593 nan 8.380 nan 0.000 0.525 217 P HA 0.247 nan 4.420 nan 0.000 0.276 217 P C -0.596 176.713 177.300 0.014 0.000 1.244 217 P CA -0.503 62.606 63.100 0.015 0.000 0.801 217 P CB 0.905 32.614 31.700 0.015 0.000 1.006 218 A N 2.342 125.172 122.820 0.018 0.000 2.511 218 A HA 0.325 4.648 4.320 0.005 0.000 0.242 218 A C 0.318 177.911 177.584 0.014 0.000 1.069 218 A CA 0.125 52.172 52.037 0.016 0.000 0.763 218 A CB -0.343 18.671 19.000 0.022 0.000 1.001 218 A HN 0.476 nan 8.150 nan 0.000 0.498 219 R N 0.866 121.372 120.500 0.010 0.000 2.740 219 R HA 0.433 4.776 4.340 0.005 0.000 0.282 219 R C -0.647 175.657 176.300 0.006 0.000 0.969 219 R CA -0.488 55.617 56.100 0.008 0.000 0.918 219 R CB 1.242 31.545 30.300 0.005 0.000 1.175 219 R HN 0.851 nan 8.270 nan 0.000 0.464 220 E N 2.918 123.122 120.200 0.007 0.000 2.316 220 E HA 0.105 4.458 4.350 0.005 0.000 0.275 220 E C 0.470 177.071 176.600 0.001 0.000 1.029 220 E CA -0.041 56.361 56.400 0.004 0.000 0.871 220 E CB 0.854 30.558 29.700 0.006 0.000 1.022 220 E HN 0.387 nan 8.360 nan 0.000 0.418 221 I N 1.506 122.075 120.570 -0.003 0.000 3.445 221 I HA 0.076 4.249 4.170 0.005 0.000 0.288 221 I C 0.957 177.072 176.117 -0.002 0.000 1.198 221 I CA 0.557 61.855 61.300 -0.003 0.000 1.417 221 I CB -0.273 37.724 38.000 -0.006 0.000 1.205 221 I HN 0.651 nan 8.210 nan 0.000 0.448 222 C N -1.549 117.748 119.300 -0.005 0.000 3.209 222 C HA 0.480 4.943 4.460 0.005 0.000 0.353 222 C C 0.164 175.151 174.990 -0.005 0.000 1.436 222 C CA -1.069 57.948 59.018 -0.002 0.000 1.186 222 C CB 0.894 28.635 27.740 0.002 0.000 1.550 222 C HN 0.305 nan 8.230 nan 0.000 0.435 223 S N 0.581 116.281 115.700 0.000 0.000 2.601 223 S HA 0.463 4.936 4.470 0.005 0.000 0.271 223 S C 1.372 175.971 174.600 -0.002 0.000 1.305 223 S CA -0.197 58.002 58.200 -0.001 0.000 1.022 223 S CB 0.467 63.671 63.200 0.007 0.000 0.940 223 S HN 1.682 nan 8.310 nan 0.000 0.525 224 I N 1.261 121.816 120.570 -0.024 0.000 2.530 224 I HA -0.129 4.044 4.170 0.005 0.000 0.257 224 I C 1.975 178.162 176.117 0.115 0.000 1.179 224 I CA 1.263 62.533 61.300 -0.049 0.000 1.440 224 I CB -0.607 37.274 38.000 -0.199 0.000 1.087 224 I HN 0.661 nan 8.210 nan 0.000 0.440 225 R N 1.048 121.602 120.500 0.089 0.000 2.241 225 R HA -0.066 4.277 4.340 0.005 0.000 0.224 225 R C 1.638 177.986 176.300 0.080 0.000 1.101 225 R CA 0.688 56.846 56.100 0.096 0.000 0.995 225 R CB -0.120 30.207 30.300 0.045 0.000 0.870 225 R HN 0.214 nan 8.270 nan 0.000 0.463 226 K N 0.239 120.680 120.400 0.068 0.000 2.487 226 K HA 0.089 4.412 4.320 0.005 0.000 0.192 226 K C -0.181 176.461 176.600 0.070 0.000 1.027 226 K CA 0.288 56.606 56.287 0.051 0.000 1.054 226 K CB 0.199 32.718 32.500 0.032 0.000 0.824 226 K HN -0.007 nan 8.250 nan 0.000 0.510 227 I N 1.608 122.255 120.570 0.128 0.000 2.325 227 I HA 0.085 4.258 4.170 0.005 0.000 0.291 227 I C 0.106 176.289 176.117 0.110 0.000 1.019 227 I CA -0.117 61.274 61.300 0.151 0.000 1.302 227 I CB 1.021 39.187 38.000 0.277 0.000 1.401 227 I HN -0.210 nan 8.210 nan 0.000 0.485 228 K N 4.519 124.953 120.400 0.056 0.000 2.138 228 K HA 0.291 4.614 4.320 0.005 0.000 0.263 228 K C -0.068 176.530 176.600 -0.003 0.000 0.965 228 K CA -1.012 55.286 56.287 0.019 0.000 0.868 228 K CB 1.153 33.661 32.500 0.013 0.000 1.083 228 K HN 0.437 nan 8.250 nan 0.000 0.443 229 N N 2.730 121.416 118.700 -0.023 0.000 2.429 229 N HA -0.073 4.670 4.740 0.005 0.000 0.271 229 N C 0.572 176.070 175.510 -0.021 0.000 1.272 229 N CA 0.485 53.516 53.050 -0.032 0.000 0.921 229 N CB 0.755 39.222 38.487 -0.033 0.000 1.128 229 N HN 0.511 nan 8.380 nan 0.000 0.481 230 K N 3.351 123.737 120.400 -0.023 0.000 2.242 230 K HA -0.139 4.184 4.320 0.005 0.000 0.206 230 K C 1.303 177.893 176.600 -0.018 0.000 1.045 230 K CA 1.564 57.839 56.287 -0.020 0.000 0.930 230 K CB 0.108 32.592 32.500 -0.027 0.000 0.726 230 K HN 0.629 nan 8.250 nan 0.000 0.462 231 I N -1.677 118.882 120.570 -0.018 0.000 2.927 231 I HA -0.091 4.082 4.170 0.005 0.000 0.268 231 I C 2.047 178.159 176.117 -0.009 0.000 1.153 231 I CA 0.990 62.283 61.300 -0.013 0.000 1.459 231 I CB 0.140 38.133 38.000 -0.011 0.000 1.149 231 I HN 0.173 nan 8.210 nan 0.000 0.443 232 T N -2.894 111.655 114.554 -0.009 0.000 3.015 232 T HA 0.325 4.678 4.350 0.005 0.000 0.250 232 T C 1.724 176.420 174.700 -0.006 0.000 1.057 232 T CA 0.525 62.622 62.100 -0.006 0.000 1.066 232 T CB 0.440 69.306 68.868 -0.003 0.000 0.959 232 T HN 0.408 nan 8.240 nan 0.000 0.488 233 G N 0.979 109.774 108.800 -0.008 0.000 2.159 233 G HA2 -0.241 3.722 3.960 0.005 0.000 0.256 233 G HA3 -0.241 3.722 3.960 0.005 0.000 0.256 233 G C -0.107 174.789 174.900 -0.006 0.000 0.977 233 G CA 0.341 45.438 45.100 -0.006 0.000 0.652 233 G HN 0.705 nan 8.290 nan 0.000 0.531 234 E N -0.128 120.066 120.200 -0.009 0.000 2.342 234 E HA 0.523 4.876 4.350 0.005 0.000 0.257 234 E C 0.656 177.248 176.600 -0.013 0.000 1.150 234 E CA -0.475 55.920 56.400 -0.009 0.000 0.926 234 E CB 0.363 30.059 29.700 -0.007 0.000 1.074 234 E HN 0.346 nan 8.360 nan 0.000 0.449 235 Q N 1.132 120.925 119.800 -0.011 0.000 2.286 235 Q HA 0.061 4.404 4.340 0.005 0.000 0.267 235 Q C 0.081 176.058 176.000 -0.038 0.000 1.028 235 Q CA -0.320 55.478 55.803 -0.007 0.000 0.901 235 Q CB 0.819 29.558 28.738 0.001 0.000 1.183 235 Q HN 0.467 nan 8.270 nan 0.000 0.392 236 V N 4.804 124.664 119.914 -0.091 0.000 2.426 236 V HA -0.062 4.061 4.120 0.005 0.000 0.242 236 V C 0.092 175.971 176.094 -0.358 0.000 1.036 236 V CA 0.949 63.064 62.300 -0.310 0.000 1.044 236 V CB -0.253 31.164 31.823 -0.677 0.000 0.688 236 V HN 0.654 nan 8.190 nan 0.000 0.462 237 Y N -0.251 120.101 120.300 0.086 0.000 2.419 237 Y HA 0.492 5.045 4.550 0.005 0.000 0.328 237 Y C -2.328 173.596 175.900 0.040 0.000 1.162 237 Y CA -3.157 54.996 58.100 0.088 0.000 1.174 237 Y CB 0.128 38.642 38.460 0.090 0.000 1.228 237 Y HN 0.028 nan 8.280 nan 0.000 0.473 238 P HA -0.079 nan 4.420 nan 0.000 0.271 238 P C 0.641 177.916 177.300 -0.042 0.000 1.226 238 P CA -0.147 62.976 63.100 0.038 0.000 0.765 238 P CB 0.290 31.865 31.700 -0.208 0.000 0.835 239 W N 6.850 128.190 121.300 0.068 0.000 2.359 239 W HA -0.238 4.424 4.660 0.004 0.000 0.275 239 W C 1.134 177.646 176.519 -0.012 0.000 1.217 239 W CA 0.841 58.177 57.345 -0.015 0.000 1.196 239 W CB -0.978 28.496 29.460 0.024 0.000 1.129 239 W HN 0.385 nan 8.180 nan 0.000 0.566 240 R N 0.230 120.170 120.500 -0.932 0.000 2.200 240 R HA -0.221 4.122 4.340 0.005 0.000 0.234 240 R C 1.307 177.188 176.300 -0.698 0.000 1.127 240 R CA 1.711 57.169 56.100 -1.070 0.000 0.989 240 R CB -1.375 27.602 30.300 -2.206 0.000 0.869 240 R HN 0.212 nan 8.270 nan 0.000 0.459 241 Y N 1.165 121.314 120.300 -0.252 0.000 2.500 241 Y HA 0.111 4.664 4.550 0.005 0.000 0.270 241 Y C 1.874 177.798 175.900 0.040 0.000 1.134 241 Y CA 0.983 59.016 58.100 -0.112 0.000 1.293 241 Y CB 0.676 39.040 38.460 -0.160 0.000 1.063 241 Y HN 0.277 nan 8.280 nan 0.000 0.534 242 T N -4.142 110.551 114.554 0.232 0.000 3.040 242 T HA 0.227 4.580 4.350 0.005 0.000 0.266 242 T C -0.332 174.569 174.700 0.336 0.000 1.005 242 T CA -0.070 62.162 62.100 0.221 0.000 0.906 242 T CB -0.274 68.668 68.868 0.124 0.000 1.082 242 T HN 0.015 nan 8.240 nan 0.000 0.531 243 F N 2.324 122.463 119.950 0.315 0.000 2.573 243 F HA 0.548 5.078 4.527 0.005 0.000 0.316 243 F C 0.211 176.318 175.800 0.511 0.000 1.148 243 F CA -1.067 57.145 58.000 0.353 0.000 0.940 243 F CB 1.889 41.092 39.000 0.339 0.000 1.214 243 F HN -0.015 nan 8.300 nan 0.000 0.448 244 K N 4.256 124.503 120.400 -0.256 0.000 2.517 244 K HA 0.242 4.565 4.320 0.005 0.000 0.210 244 K C 0.157 176.453 176.600 -0.506 0.000 1.166 244 K CA -0.489 55.660 56.287 -0.229 0.000 1.030 244 K CB 0.327 32.790 32.500 -0.062 0.000 0.974 244 K HN 0.572 nan 8.250 nan 0.000 0.585 245 R N 1.341 121.350 120.500 -0.818 0.000 2.502 245 R HA 0.043 4.386 4.340 0.005 0.000 0.292 245 R C 0.535 176.755 176.300 -0.135 0.000 0.998 245 R CA 1.804 57.652 56.100 -0.420 0.000 1.056 245 R CB -0.193 29.894 30.300 -0.356 0.000 0.939 245 R HN 0.522 nan 8.270 nan 0.000 0.411 246 G N 3.631 112.366 108.800 -0.108 0.000 2.168 246 G HA2 -0.251 3.712 3.960 0.005 0.000 0.263 246 G HA3 -0.251 3.712 3.960 0.005 0.000 0.263 246 G C -0.009 174.867 174.900 -0.040 0.000 0.977 246 G CA 0.363 45.450 45.100 -0.022 0.000 0.659 246 G HN 0.450 nan 8.290 nan 0.000 0.533 247 M N 0.295 119.687 119.600 -0.347 0.000 2.409 247 M HA 0.334 4.817 4.480 0.005 0.000 0.329 247 M C -0.839 174.859 176.300 -1.003 0.000 1.180 247 M CA -2.714 52.073 55.300 -0.855 0.000 1.053 247 M CB 0.960 32.538 32.600 -1.703 0.000 1.586 247 M HN -0.105 nan 8.290 nan 0.000 0.461 248 P HA -0.116 nan 4.420 nan 0.000 0.225 248 P C 0.528 177.247 177.300 -0.969 0.000 1.148 248 P CA 1.499 64.010 63.100 -0.981 0.000 0.779 248 P CB -0.211 30.817 31.700 -1.120 0.000 0.780 249 W N -0.530 120.266 121.300 -0.841 0.000 3.239 249 W HA 0.465 5.128 4.660 0.004 0.000 0.368 249 W C 1.460 177.880 176.519 -0.165 0.000 1.154 249 W CA -0.537 56.525 57.345 -0.470 0.000 1.860 249 W CB -1.084 28.212 29.460 -0.275 0.000 1.094 249 W HN -0.085 nan 8.180 nan 0.000 0.643 250 E N 1.757 121.736 120.200 -0.369 0.000 2.147 250 E HA -0.293 4.060 4.350 0.005 0.000 0.199 250 E C 1.331 177.905 176.600 -0.043 0.000 1.005 250 E CA 2.161 58.433 56.400 -0.214 0.000 0.810 250 E CB -0.043 29.505 29.700 -0.253 0.000 0.736 250 E HN 0.539 nan 8.360 nan 0.000 0.460 251 E N -0.676 119.523 120.200 -0.001 0.000 2.502 251 E HA -0.033 4.320 4.350 0.005 0.000 0.194 251 E C 1.082 177.730 176.600 0.079 0.000 1.062 251 E CA 0.941 57.363 56.400 0.037 0.000 0.867 251 E CB 0.478 30.202 29.700 0.041 0.000 0.888 251 E HN 0.420 nan 8.360 nan 0.000 0.510 252 T N -1.808 112.824 114.554 0.130 0.000 1.832 252 T HA 0.199 4.552 4.350 0.005 0.000 0.171 252 T C -0.874 173.947 174.700 0.201 0.000 0.718 252 T CA -0.142 62.051 62.100 0.154 0.000 0.980 252 T CB 0.568 69.532 68.868 0.160 0.000 3.173 252 T HN 0.060 nan 8.240 nan 0.000 0.399 253 D N -1.291 119.261 120.400 0.253 0.000 2.623 253 D HA 0.340 4.983 4.640 0.005 0.000 0.241 253 D C 0.260 176.680 176.300 0.200 0.000 1.241 253 D CA -0.909 53.247 54.000 0.260 0.000 0.788 253 D CB 0.565 41.472 40.800 0.179 0.000 1.413 253 D HN 0.284 nan 8.370 nan 0.000 0.429 254 Y N 1.131 121.307 120.300 -0.207 0.000 2.081 254 Y HA -0.264 4.289 4.550 0.005 0.000 0.280 254 Y C 1.559 177.411 175.900 -0.080 0.000 1.163 254 Y CA 2.264 60.050 58.100 -0.523 0.000 1.135 254 Y CB -0.240 37.471 38.460 -1.250 0.000 0.970 254 Y HN 0.472 nan 8.280 nan 0.000 0.498 255 D N -0.712 119.751 120.400 0.105 0.000 2.106 255 D HA -0.201 4.442 4.640 0.005 0.000 0.191 255 D C 2.134 178.395 176.300 -0.065 0.000 0.997 255 D CA 2.233 56.263 54.000 0.049 0.000 0.834 255 D CB -0.664 40.225 40.800 0.148 0.000 0.956 255 D HN 0.402 nan 8.370 nan 0.000 0.448 256 T N 0.196 114.756 114.554 0.010 0.000 2.607 256 T HA -0.215 4.138 4.350 0.005 0.000 0.267 256 T C 1.532 176.227 174.700 -0.009 0.000 1.049 256 T CA 1.600 63.710 62.100 0.016 0.000 1.162 256 T CB -0.623 68.293 68.868 0.080 0.000 0.863 256 T HN 0.335 nan 8.240 nan 0.000 0.424 257 W N 1.551 122.781 121.300 -0.117 0.000 2.301 257 W HA -0.228 4.435 4.660 0.004 0.000 0.325 257 W C 2.004 178.411 176.519 -0.185 0.000 1.250 257 W CA 1.034 58.319 57.345 -0.100 0.000 1.261 257 W CB -0.992 28.460 29.460 -0.013 0.000 1.157 257 W HN 0.182 nan 8.180 nan 0.000 0.473 258 I N 1.350 121.521 120.570 -0.667 0.000 2.179 258 I HA -0.269 3.904 4.170 0.005 0.000 0.242 258 I C 2.500 178.299 176.117 -0.530 0.000 1.088 258 I CA 2.010 62.758 61.300 -0.920 0.000 1.357 258 I CB -0.858 36.665 38.000 -0.795 0.000 1.051 258 I HN -0.003 nan 8.210 nan 0.000 0.409 259 K N 0.418 120.621 120.400 -0.327 0.000 2.032 259 K HA -0.189 4.134 4.320 0.005 0.000 0.209 259 K C 0.868 177.350 176.600 -0.196 0.000 1.048 259 K CA 1.443 57.610 56.287 -0.201 0.000 0.927 259 K CB -0.422 32.004 32.500 -0.123 0.000 0.712 259 K HN 0.612 nan 8.250 nan 0.000 0.441 260 N N 0.000 118.580 118.700 -0.199 0.000 1.763 260 N HA 0.000 4.743 4.740 0.005 0.000 0.220 260 N CA 0.000 52.943 53.050 -0.178 0.000 0.885 260 N CB 0.000 38.433 38.487 -0.089 0.000 1.341 260 N HN 0.000 nan 8.380 nan 0.000 0.667