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 2p9n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MILLEVNNRI IEETLALKFE NAAAGNKPEA VEVTFADFDG VLYHISNPNG DATA SEQUENCE DKTKVMVSIS LKFYKELQAH GADELLKRVY GSYLVNPESG YNVSLLYDLE DATA SEQUENCE NLPASKDSIV HQAGMLKRNC FASVFEKYFQ FQEEGKEGEN RAVIHYRDDE DATA SEQUENCE TMYVESKKDR VTVVFSTVFK DDDDVVIGKV FMQEFKEGRR ASHTAPQVLF DATA SEQUENCE SHREPPLELK DTDAAVGDNI GYITFVLFPR HTNASARDNT INLIHTFRDY DATA SEQUENCE LHYHIKCSKA YIHTRMRAKT SDFLKVLNRA RPD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.458 176.300 0.263 0.000 1.140 1 M CA 0.000 55.392 55.300 0.153 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 I N 3.002 123.737 120.570 0.275 0.000 2.499 2 I HA 0.109 4.279 4.170 0.000 0.000 0.243 2 I C 0.507 176.994 176.117 0.617 0.000 1.085 2 I CA 0.337 61.906 61.300 0.449 0.000 1.422 2 I CB 0.100 38.293 38.000 0.322 0.000 1.165 2 I HN 0.532 nan 8.210 nan 0.000 0.440 3 L N 1.976 123.441 121.223 0.404 0.000 2.418 3 L HA 0.278 4.618 4.340 0.000 0.000 0.265 3 L C -0.251 176.697 176.870 0.130 0.000 1.143 3 L CA -0.398 54.636 54.840 0.323 0.000 0.809 3 L CB 0.954 43.070 42.059 0.095 0.000 1.124 3 L HN 0.111 nan 8.230 nan 0.000 0.456 4 L N 1.718 122.960 121.223 0.032 0.000 2.395 4 L HA 0.202 4.542 4.340 0.000 0.000 0.269 4 L C 0.498 177.334 176.870 -0.057 0.000 1.133 4 L CA -0.266 54.490 54.840 -0.139 0.000 0.812 4 L CB 0.740 42.639 42.059 -0.266 0.000 1.125 4 L HN 0.604 nan 8.230 nan 0.000 0.452 5 E N 1.000 121.188 120.200 -0.020 0.000 2.371 5 E HA 0.084 4.434 4.350 0.000 0.000 0.257 5 E C 0.346 176.978 176.600 0.054 0.000 1.134 5 E CA -0.529 55.886 56.400 0.025 0.000 0.919 5 E CB 1.587 31.307 29.700 0.033 0.000 1.025 5 E HN 0.344 nan 8.360 nan 0.000 0.438 6 V N 1.063 121.020 119.914 0.072 0.000 2.581 6 V HA -0.065 4.055 4.120 0.000 0.000 0.240 6 V C 0.641 176.797 176.094 0.103 0.000 1.054 6 V CA 0.594 62.965 62.300 0.118 0.000 1.076 6 V CB -0.113 31.793 31.823 0.139 0.000 0.748 6 V HN 0.558 nan 8.190 nan 0.000 0.474 7 N N 2.076 120.805 118.700 0.048 0.000 2.371 7 N HA -0.000 4.740 4.740 0.000 0.000 0.243 7 N C -0.153 175.363 175.510 0.010 0.000 1.287 7 N CA 0.274 53.323 53.050 -0.001 0.000 0.911 7 N CB 0.030 38.498 38.487 -0.032 0.000 1.142 7 N HN 0.256 nan 8.380 nan 0.000 0.451 8 N N 1.168 119.852 118.700 -0.026 0.000 2.501 8 N HA 0.133 4.874 4.740 0.000 0.000 0.245 8 N C 0.555 176.002 175.510 -0.106 0.000 0.974 8 N CA -0.254 52.765 53.050 -0.052 0.000 0.941 8 N CB 0.676 39.114 38.487 -0.082 0.000 1.122 8 N HN 0.372 nan 8.380 nan 0.000 0.507 9 R N 2.659 123.101 120.500 -0.098 0.000 2.117 9 R HA -0.064 4.276 4.340 0.000 0.000 0.243 9 R C 1.706 177.884 176.300 -0.203 0.000 1.143 9 R CA 1.450 57.475 56.100 -0.125 0.000 0.968 9 R CB 0.051 30.292 30.300 -0.098 0.000 0.863 9 R HN 0.625 nan 8.270 nan 0.000 0.444 10 I N 0.310 120.711 120.570 -0.282 0.000 2.315 10 I HA -0.262 3.908 4.170 0.000 0.000 0.248 10 I C 2.244 178.082 176.117 -0.466 0.000 1.117 10 I CA 1.221 62.236 61.300 -0.475 0.000 1.404 10 I CB -0.249 37.230 38.000 -0.867 0.000 1.071 10 I HN 0.142 nan 8.210 nan 0.000 0.419 11 I N 0.823 121.182 120.570 -0.352 0.000 2.113 11 I HA -0.298 3.872 4.170 0.000 0.000 0.238 11 I C 2.537 178.496 176.117 -0.264 0.000 1.070 11 I CA 1.687 62.835 61.300 -0.253 0.000 1.332 11 I CB -0.361 37.520 38.000 -0.198 0.000 1.044 11 I HN 0.243 nan 8.210 nan 0.000 0.402 12 E N 0.448 120.512 120.200 -0.227 0.000 2.051 12 E HA -0.259 4.091 4.350 0.000 0.000 0.192 12 E C 2.114 178.564 176.600 -0.249 0.000 0.991 12 E CA 1.343 57.610 56.400 -0.223 0.000 0.799 12 E CB -0.097 29.518 29.700 -0.141 0.000 0.748 12 E HN 0.494 nan 8.360 nan 0.000 0.449 13 E N 0.054 120.120 120.200 -0.223 0.000 2.072 13 E HA -0.137 4.213 4.350 0.000 0.000 0.191 13 E C 2.163 178.618 176.600 -0.242 0.000 0.985 13 E CA 1.479 57.755 56.400 -0.206 0.000 0.801 13 E CB 0.023 29.618 29.700 -0.175 0.000 0.750 13 E HN 0.139 nan 8.360 nan 0.000 0.452 14 T N 1.508 115.897 114.554 -0.274 0.000 2.607 14 T HA -0.191 4.159 4.350 0.000 0.000 0.267 14 T C 1.910 176.414 174.700 -0.327 0.000 1.049 14 T CA 1.022 62.962 62.100 -0.266 0.000 1.162 14 T CB -0.369 68.338 68.868 -0.269 0.000 0.863 14 T HN 0.090 nan 8.240 nan 0.000 0.424 15 L N 0.573 121.523 121.223 -0.455 0.000 1.990 15 L HA -0.221 4.119 4.340 0.000 0.000 0.213 15 L C 3.052 179.331 176.870 -0.985 0.000 1.072 15 L CA 1.573 55.918 54.840 -0.825 0.000 0.755 15 L CB -0.796 40.677 42.059 -0.976 0.000 0.889 15 L HN 0.296 nan 8.230 nan 0.000 0.432 16 A N -0.053 122.394 122.820 -0.622 0.000 1.859 16 A HA -0.287 4.033 4.320 0.000 0.000 0.217 16 A C 2.175 179.639 177.584 -0.201 0.000 1.198 16 A CA 2.096 53.914 52.037 -0.365 0.000 0.629 16 A CB -0.959 17.916 19.000 -0.209 0.000 0.830 16 A HN 0.363 nan 8.150 nan 0.000 0.446 17 L N -0.647 120.469 121.223 -0.178 0.000 2.129 17 L HA -0.173 4.167 4.340 0.000 0.000 0.212 17 L C 2.095 178.933 176.870 -0.053 0.000 1.087 17 L CA 2.140 56.922 54.840 -0.097 0.000 0.757 17 L CB -0.429 41.570 42.059 -0.100 0.000 0.896 17 L HN 0.206 nan 8.230 nan 0.000 0.434 18 K N -1.125 119.225 120.400 -0.084 0.000 2.062 18 K HA -0.049 4.271 4.320 0.000 0.000 0.205 18 K C 2.086 178.815 176.600 0.215 0.000 1.051 18 K CA 1.049 57.357 56.287 0.036 0.000 0.941 18 K CB -0.439 32.074 32.500 0.021 0.000 0.719 18 K HN 0.266 nan 8.250 nan 0.000 0.440 19 F N 1.776 121.692 119.950 -0.058 0.000 2.186 19 F HA -0.077 4.450 4.527 0.000 0.000 0.299 19 F C 2.418 178.198 175.800 -0.033 0.000 1.090 19 F CA 0.615 58.586 58.000 -0.047 0.000 1.307 19 F CB -0.862 38.094 39.000 -0.072 0.000 1.019 19 F HN 0.222 nan 8.300 nan 0.000 0.489 20 E N 0.383 120.678 120.200 0.160 0.000 2.001 20 E HA -0.201 4.149 4.350 0.000 0.000 0.193 20 E C 2.106 178.741 176.600 0.058 0.000 0.994 20 E CA 1.192 57.639 56.400 0.078 0.000 0.815 20 E CB -0.107 29.613 29.700 0.034 0.000 0.770 20 E HN 0.164 nan 8.360 nan 0.000 0.453 21 N N 0.513 119.240 118.700 0.046 0.000 2.184 21 N HA -0.245 4.495 4.740 0.000 0.000 0.190 21 N C 1.609 177.143 175.510 0.039 0.000 1.011 21 N CA 1.278 54.348 53.050 0.034 0.000 0.867 21 N CB -0.377 38.125 38.487 0.026 0.000 0.993 21 N HN 0.261 nan 8.380 nan 0.000 0.433 22 A N 1.177 124.034 122.820 0.062 0.000 1.845 22 A HA -0.004 4.316 4.320 0.000 0.000 0.215 22 A C 2.467 180.064 177.584 0.022 0.000 1.195 22 A CA 2.166 54.229 52.037 0.045 0.000 0.616 22 A CB -1.068 17.964 19.000 0.053 0.000 0.832 22 A HN 0.322 nan 8.150 nan 0.000 0.443 23 A N -0.097 122.737 122.820 0.022 0.000 1.892 23 A HA 0.082 4.402 4.320 0.000 0.000 0.218 23 A C 2.421 180.012 177.584 0.011 0.000 1.188 23 A CA 2.355 54.397 52.037 0.010 0.000 0.631 23 A CB -1.174 17.834 19.000 0.014 0.000 0.822 23 A HN 1.303 nan 8.150 nan 0.000 0.447 24 A N -1.729 121.100 122.820 0.016 0.000 2.272 24 A HA 0.298 4.618 4.320 0.000 0.000 0.213 24 A C 2.060 179.649 177.584 0.009 0.000 1.183 24 A CA 1.486 53.529 52.037 0.011 0.000 0.719 24 A CB -1.332 17.675 19.000 0.012 0.000 0.771 24 A HN 2.076 nan 8.150 nan 0.000 0.484 25 G N -1.010 107.796 108.800 0.010 0.000 2.168 25 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 25 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 25 G C 0.101 175.006 174.900 0.009 0.000 0.977 25 G CA 0.456 45.561 45.100 0.008 0.000 0.659 25 G HN 0.681 nan 8.290 nan 0.000 0.533 26 N N 0.412 119.119 118.700 0.011 0.000 2.326 26 N HA 0.430 5.170 4.740 0.000 0.000 0.239 26 N C 0.417 175.933 175.510 0.011 0.000 1.301 26 N CA 0.083 53.139 53.050 0.010 0.000 0.909 26 N CB 0.346 38.839 38.487 0.010 0.000 1.156 26 N HN 0.044 nan 8.380 nan 0.000 0.462 27 K N 1.295 121.701 120.400 0.010 0.000 2.297 27 K HA 0.286 4.606 4.320 0.000 0.000 0.286 27 K C -2.270 174.337 176.600 0.013 0.000 1.053 27 K CA -1.550 54.743 56.287 0.010 0.000 0.940 27 K CB 0.292 32.796 32.500 0.008 0.000 1.019 27 K HN 0.419 nan 8.250 nan 0.000 0.475 28 P HA -0.027 nan 4.420 nan 0.000 0.261 28 P C -0.294 177.014 177.300 0.014 0.000 1.183 28 P CA 0.345 63.457 63.100 0.020 0.000 0.761 28 P CB 0.497 32.212 31.700 0.025 0.000 0.785 29 E N 1.797 122.004 120.200 0.011 0.000 2.331 29 E HA 0.374 4.724 4.350 0.000 0.000 0.272 29 E C 0.235 176.839 176.600 0.005 0.000 1.036 29 E CA -0.461 55.942 56.400 0.005 0.000 0.864 29 E CB 1.146 30.846 29.700 -0.001 0.000 1.035 29 E HN 0.421 nan 8.360 nan 0.000 0.408 30 A N 2.067 124.890 122.820 0.005 0.000 2.386 30 A HA 0.338 4.658 4.320 0.000 0.000 0.248 30 A C -0.261 177.323 177.584 0.000 0.000 1.082 30 A CA -0.354 51.686 52.037 0.005 0.000 0.789 30 A CB 0.774 19.779 19.000 0.007 0.000 1.025 30 A HN 0.328 nan 8.150 nan 0.000 0.490 31 V N 0.987 120.899 119.914 -0.002 0.000 2.733 31 V HA 0.713 4.833 4.120 0.000 0.000 0.306 31 V C -1.446 174.648 176.094 -0.000 0.000 1.084 31 V CA -0.353 61.942 62.300 -0.008 0.000 0.905 31 V CB 1.970 33.780 31.823 -0.023 0.000 1.010 31 V HN 1.103 nan 8.190 nan 0.000 0.424 32 E N 4.889 125.104 120.200 0.024 0.000 2.361 32 E HA 0.651 5.001 4.350 0.000 0.000 0.270 32 E C -2.077 174.592 176.600 0.114 0.000 0.911 32 E CA -0.266 56.179 56.400 0.075 0.000 0.818 32 E CB 1.800 31.552 29.700 0.085 0.000 1.332 32 E HN 0.573 nan 8.360 nan 0.000 0.402 33 V N 3.075 123.097 119.914 0.180 0.000 2.760 33 V HA 0.670 4.790 4.120 0.000 0.000 0.309 33 V C -0.372 175.988 176.094 0.443 0.000 1.077 33 V CA -0.798 61.648 62.300 0.243 0.000 0.910 33 V CB 2.296 34.208 31.823 0.148 0.000 1.008 33 V HN 0.692 nan 8.190 nan 0.000 0.424 34 T N 5.478 120.263 114.554 0.386 0.000 2.824 34 T HA 0.866 5.216 4.350 0.000 0.000 0.282 34 T C -0.846 174.128 174.700 0.455 0.000 0.993 34 T CA -0.283 62.021 62.100 0.339 0.000 0.967 34 T CB 1.001 69.950 68.868 0.135 0.000 0.960 34 T HN 0.670 nan 8.240 nan 0.000 0.441 35 F N 0.194 120.226 119.950 0.137 0.000 2.741 35 F HA 0.897 5.424 4.527 0.000 0.000 0.313 35 F C -0.738 175.173 175.800 0.186 0.000 1.153 35 F CA -1.655 56.418 58.000 0.122 0.000 0.931 35 F CB 0.618 39.667 39.000 0.082 0.000 1.335 35 F HN 0.668 nan 8.300 nan 0.000 0.460 36 A N 0.137 123.079 122.820 0.203 0.000 2.392 36 A HA 0.805 5.125 4.320 0.000 0.000 0.283 36 A C -1.657 176.001 177.584 0.124 0.000 1.197 36 A CA -0.431 51.636 52.037 0.049 0.000 0.895 36 A CB 1.544 20.545 19.000 0.001 0.000 1.400 36 A HN 0.873 nan 8.150 nan 0.000 0.461 37 D N -1.636 118.745 120.400 -0.031 0.000 2.610 37 D HA 0.521 5.161 4.640 0.000 0.000 0.271 37 D C -1.015 175.184 176.300 -0.169 0.000 1.174 37 D CA -0.374 53.567 54.000 -0.099 0.000 0.949 37 D CB 1.171 42.040 40.800 0.115 0.000 1.430 37 D HN 0.270 nan 8.370 nan 0.000 0.467 38 F N 0.939 120.932 119.950 0.070 0.000 2.589 38 F HA 0.069 4.596 4.527 0.000 0.000 0.352 38 F C 1.171 177.006 175.800 0.058 0.000 1.168 38 F CA 0.252 58.266 58.000 0.023 0.000 1.353 38 F CB 0.219 39.194 39.000 -0.042 0.000 1.116 38 F HN 0.219 nan 8.300 nan 0.000 0.608 39 D N 1.404 121.959 120.400 0.257 0.000 2.760 39 D HA -0.148 4.492 4.640 0.000 0.000 0.244 39 D C 0.962 177.416 176.300 0.258 0.000 1.123 39 D CA 1.128 55.276 54.000 0.245 0.000 0.719 39 D CB -1.554 39.416 40.800 0.283 0.000 1.045 39 D HN 1.101 nan 8.370 nan 0.000 0.426 40 G N -1.408 107.484 108.800 0.153 0.000 2.212 40 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 40 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 40 G C 0.506 175.419 174.900 0.022 0.000 1.002 40 G CA 0.446 45.603 45.100 0.095 0.000 0.729 40 G HN 0.661 nan 8.290 nan 0.000 0.517 41 V N 0.588 120.496 119.914 -0.011 0.000 2.530 41 V HA 0.600 4.720 4.120 0.000 0.000 0.282 41 V C 0.426 176.324 176.094 -0.327 0.000 1.048 41 V CA -0.312 61.874 62.300 -0.189 0.000 0.997 41 V CB 1.568 33.264 31.823 -0.211 0.000 0.987 41 V HN 0.448 nan 8.190 nan 0.000 0.477 42 L N 6.583 127.570 121.223 -0.394 0.000 2.362 42 L HA 0.639 4.979 4.340 0.000 0.000 0.275 42 L C -1.060 175.578 176.870 -0.388 0.000 0.998 42 L CA -0.082 54.562 54.840 -0.325 0.000 0.820 42 L CB 1.574 43.522 42.059 -0.186 0.000 1.270 42 L HN 0.550 nan 8.230 nan 0.000 0.415 43 Y N 2.986 123.075 120.300 -0.351 0.000 2.621 43 Y HA 0.611 5.161 4.550 0.000 0.000 0.334 43 Y C -0.380 175.312 175.900 -0.347 0.000 1.074 43 Y CA -0.610 57.191 58.100 -0.497 0.000 1.149 43 Y CB 1.689 39.390 38.460 -1.265 0.000 1.302 43 Y HN 0.600 nan 8.280 nan 0.000 0.501 44 H N 1.134 120.054 119.070 -0.249 0.000 3.087 44 H HA 0.538 5.094 4.556 0.000 0.000 0.348 44 H C -1.974 173.291 175.328 -0.105 0.000 1.092 44 H CA -0.585 55.332 56.048 -0.219 0.000 1.285 44 H CB 1.361 30.782 29.762 -0.567 0.000 1.875 44 H HN 0.603 nan 8.280 nan 0.000 0.512 45 I N 4.176 124.693 120.570 -0.088 0.000 2.498 45 I HA 0.332 4.502 4.170 0.000 0.000 0.290 45 I C -0.594 175.334 176.117 -0.314 0.000 1.032 45 I CA -0.396 60.815 61.300 -0.148 0.000 1.073 45 I CB 1.904 39.937 38.000 0.056 0.000 1.251 45 I HN 0.681 nan 8.210 nan 0.000 0.426 46 S N 3.332 118.839 115.700 -0.322 0.000 2.636 46 S HA 0.396 4.866 4.470 0.000 0.000 0.266 46 S C -1.404 173.116 174.600 -0.133 0.000 1.147 46 S CA -1.201 56.853 58.200 -0.244 0.000 0.815 46 S CB 1.336 64.302 63.200 -0.391 0.000 1.119 46 S HN 0.587 nan 8.310 nan 0.000 0.470 47 N N 2.634 121.292 118.700 -0.070 0.000 2.420 47 N HA 0.410 5.150 4.740 0.000 0.000 0.249 47 N C -2.692 172.798 175.510 -0.034 0.000 1.033 47 N CA -1.438 51.593 53.050 -0.031 0.000 0.944 47 N CB 0.918 39.400 38.487 -0.008 0.000 1.113 47 N HN 0.477 nan 8.380 nan 0.000 0.502 48 P HA -0.034 nan 4.420 nan 0.000 0.267 48 P C -0.417 176.876 177.300 -0.011 0.000 1.209 48 P CA 0.416 63.499 63.100 -0.028 0.000 0.763 48 P CB 0.501 32.182 31.700 -0.032 0.000 0.816 49 N N 2.082 120.779 118.700 -0.004 0.000 2.778 49 N HA -0.236 4.505 4.740 0.000 0.000 0.249 49 N C 0.926 176.438 175.510 0.004 0.000 1.069 49 N CA 0.801 53.852 53.050 0.002 0.000 0.831 49 N CB -1.320 37.167 38.487 -0.000 0.000 1.142 49 N HN 0.841 nan 8.380 nan 0.000 0.573 50 G N 0.363 109.165 108.800 0.003 0.000 2.179 50 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 50 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 50 G C -0.226 174.677 174.900 0.006 0.000 0.977 50 G CA 0.347 45.451 45.100 0.006 0.000 0.641 50 G HN 0.585 nan 8.290 nan 0.000 0.533 51 D N 1.151 121.553 120.400 0.004 0.000 2.367 51 D HA 0.237 4.877 4.640 0.000 0.000 0.255 51 D C 1.599 177.906 176.300 0.012 0.000 1.300 51 D CA -0.132 53.873 54.000 0.007 0.000 0.959 51 D CB 0.072 40.876 40.800 0.006 0.000 1.064 51 D HN 0.451 nan 8.370 nan 0.000 0.509 52 K N 1.503 121.911 120.400 0.013 0.000 2.633 52 K HA -0.067 4.254 4.320 0.000 0.000 0.193 52 K C 1.316 177.933 176.600 0.028 0.000 1.033 52 K CA 0.782 57.080 56.287 0.018 0.000 0.980 52 K CB -0.132 32.376 32.500 0.015 0.000 0.800 52 K HN 0.420 nan 8.250 nan 0.000 0.493 53 T N -2.468 112.104 114.554 0.029 0.000 3.105 53 T HA 0.192 4.542 4.350 0.000 0.000 0.253 53 T C 0.174 174.906 174.700 0.053 0.000 1.047 53 T CA -0.409 61.713 62.100 0.038 0.000 0.944 53 T CB 0.207 69.090 68.868 0.026 0.000 1.016 53 T HN -0.171 nan 8.240 nan 0.000 0.544 54 K N 0.897 121.328 120.400 0.051 0.000 2.316 54 K HA 0.752 5.072 4.320 0.000 0.000 0.251 54 K C -1.437 175.208 176.600 0.076 0.000 0.934 54 K CA -0.770 55.556 56.287 0.065 0.000 0.802 54 K CB 2.619 35.139 32.500 0.033 0.000 1.171 54 K HN 0.018 nan 8.250 nan 0.000 0.426 55 V N 3.224 123.216 119.914 0.130 0.000 2.482 55 V HA 0.462 4.582 4.120 0.000 0.000 0.295 55 V C -0.830 175.348 176.094 0.141 0.000 1.026 55 V CA -0.744 61.631 62.300 0.126 0.000 0.856 55 V CB 1.600 33.530 31.823 0.179 0.000 1.001 55 V HN 0.773 nan 8.190 nan 0.000 0.424 56 M N 5.494 125.107 119.600 0.023 0.000 2.364 56 M HA 0.718 5.198 4.480 0.000 0.000 0.334 56 M C -1.649 174.619 176.300 -0.053 0.000 1.107 56 M CA -0.527 54.758 55.300 -0.025 0.000 0.988 56 M CB 1.807 34.345 32.600 -0.103 0.000 1.673 56 M HN 0.429 nan 8.290 nan 0.000 0.441 57 V N 4.079 123.990 119.914 -0.006 0.000 2.325 57 V HA 0.414 4.534 4.120 0.000 0.000 0.280 57 V C -0.576 175.483 176.094 -0.058 0.000 1.016 57 V CA -0.479 61.818 62.300 -0.006 0.000 0.818 57 V CB 1.270 33.145 31.823 0.088 0.000 1.019 57 V HN 0.942 nan 8.190 nan 0.000 0.434 58 S N 5.331 120.950 115.700 -0.135 0.000 2.549 58 S HA 0.748 5.218 4.470 0.000 0.000 0.297 58 S C -0.425 174.176 174.600 0.002 0.000 1.115 58 S CA -0.485 57.624 58.200 -0.152 0.000 1.059 58 S CB 2.213 65.171 63.200 -0.403 0.000 1.046 58 S HN 0.677 nan 8.310 nan 0.000 0.506 59 I N 1.648 122.255 120.570 0.063 0.000 2.569 59 I HA 0.612 4.782 4.170 0.000 0.000 0.296 59 I C -0.842 175.271 176.117 -0.005 0.000 1.028 59 I CA -0.309 61.008 61.300 0.029 0.000 1.082 59 I CB 1.913 39.912 38.000 -0.002 0.000 1.264 59 I HN 0.630 nan 8.210 nan 0.000 0.429 60 S N 7.592 123.219 115.700 -0.121 0.000 2.605 60 S HA 0.721 5.191 4.470 0.000 0.000 0.308 60 S C -1.370 173.040 174.600 -0.316 0.000 1.113 60 S CA -0.534 57.515 58.200 -0.252 0.000 1.049 60 S CB 0.877 63.822 63.200 -0.425 0.000 1.001 60 S HN 0.459 nan 8.310 nan 0.000 0.480 61 L N 5.750 126.755 121.223 -0.363 0.000 2.372 61 L HA 0.547 4.887 4.340 0.000 0.000 0.274 61 L C 1.098 177.641 176.870 -0.546 0.000 0.988 61 L CA -0.391 54.119 54.840 -0.551 0.000 0.833 61 L CB 1.667 43.206 42.059 -0.867 0.000 1.236 61 L HN 0.645 nan 8.230 nan 0.000 0.410 62 K N 2.321 122.502 120.400 -0.365 0.000 2.362 62 K HA -0.134 4.186 4.320 0.000 0.000 0.202 62 K C 0.535 177.080 176.600 -0.093 0.000 1.045 62 K CA 1.619 57.812 56.287 -0.156 0.000 0.936 62 K CB -0.267 32.236 32.500 0.005 0.000 0.747 62 K HN 0.638 nan 8.250 nan 0.000 0.467 63 F N -3.174 116.781 119.950 0.007 0.000 2.855 63 F HA 0.260 4.787 4.527 0.000 0.000 0.317 63 F C 1.164 176.940 175.800 -0.040 0.000 1.169 63 F CA -1.286 56.707 58.000 -0.010 0.000 1.299 63 F CB -0.625 38.374 39.000 -0.002 0.000 0.962 63 F HN -0.187 nan 8.300 nan 0.000 0.506 64 Y N 2.023 122.103 120.300 -0.367 0.000 2.181 64 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 64 Y C 2.162 177.994 175.900 -0.113 0.000 1.146 64 Y CA 1.720 59.656 58.100 -0.275 0.000 1.164 64 Y CB 0.002 38.303 38.460 -0.265 0.000 0.982 64 Y HN -0.038 nan 8.280 nan 0.000 0.515 65 K N 0.715 121.053 120.400 -0.104 0.000 2.089 65 K HA -0.243 4.077 4.320 0.000 0.000 0.210 65 K C 1.817 178.310 176.600 -0.179 0.000 1.048 65 K CA 2.068 58.279 56.287 -0.127 0.000 0.926 65 K CB -0.485 31.994 32.500 -0.036 0.000 0.714 65 K HN 0.604 nan 8.250 nan 0.000 0.448 66 E N 0.634 120.780 120.200 -0.091 0.000 2.085 66 E HA -0.140 4.210 4.350 0.000 0.000 0.194 66 E C 2.160 178.711 176.600 -0.082 0.000 0.994 66 E CA 0.953 57.330 56.400 -0.038 0.000 0.801 66 E CB -0.170 29.574 29.700 0.073 0.000 0.743 66 E HN 0.270 nan 8.360 nan 0.000 0.453 67 L N 0.599 121.697 121.223 -0.209 0.000 2.240 67 L HA -0.101 4.239 4.340 0.000 0.000 0.211 67 L C 2.733 179.397 176.870 -0.343 0.000 1.106 67 L CA 0.664 55.352 54.840 -0.253 0.000 0.793 67 L CB -0.354 41.494 42.059 -0.352 0.000 0.927 67 L HN 0.144 nan 8.230 nan 0.000 0.446 68 Q N 1.179 120.646 119.800 -0.556 0.000 2.124 68 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 68 Q C 2.026 177.874 176.000 -0.253 0.000 0.977 68 Q CA 1.657 57.189 55.803 -0.452 0.000 0.850 68 Q CB -0.046 28.426 28.738 -0.443 0.000 0.901 68 Q HN 0.479 nan 8.270 nan 0.000 0.429 69 A N -0.352 122.294 122.820 -0.290 0.000 2.255 69 A HA -0.068 4.253 4.320 0.000 0.000 0.206 69 A C -0.024 177.210 177.584 -0.582 0.000 1.193 69 A CA 0.385 52.196 52.037 -0.377 0.000 0.794 69 A CB -0.104 18.646 19.000 -0.418 0.000 0.794 69 A HN 0.462 nan 8.150 nan 0.000 0.481 70 H N -1.758 117.256 119.070 -0.093 0.000 2.901 70 H HA 0.294 4.851 4.556 0.000 0.000 0.227 70 H C 1.242 176.524 175.328 -0.076 0.000 1.390 70 H CA 0.156 56.166 56.048 -0.064 0.000 1.120 70 H CB 0.056 29.770 29.762 -0.080 0.000 2.131 70 H HN 0.519 nan 8.280 nan 0.000 0.549 71 G N 0.690 109.494 108.800 0.006 0.000 2.176 71 G HA2 -0.406 3.554 3.960 0.000 0.000 0.253 71 G HA3 -0.406 3.554 3.960 0.000 0.000 0.253 71 G C 1.538 176.443 174.900 0.007 0.000 0.979 71 G CA 0.572 45.678 45.100 0.010 0.000 0.641 71 G HN 0.598 nan 8.290 nan 0.000 0.530 72 A N 0.817 123.616 122.820 -0.035 0.000 1.863 72 A HA -0.175 4.145 4.320 0.000 0.000 0.218 72 A C 2.043 179.679 177.584 0.086 0.000 1.233 72 A CA 2.679 54.709 52.037 -0.011 0.000 0.655 72 A CB -0.775 18.108 19.000 -0.194 0.000 0.839 72 A HN 0.462 nan 8.150 nan 0.000 0.454 73 D N -0.602 119.851 120.400 0.088 0.000 2.116 73 D HA -0.150 4.490 4.640 0.000 0.000 0.193 73 D C 1.946 178.304 176.300 0.096 0.000 0.998 73 D CA 1.813 55.886 54.000 0.122 0.000 0.836 73 D CB -0.470 40.388 40.800 0.096 0.000 0.951 73 D HN 0.577 nan 8.370 nan 0.000 0.449 74 E N 0.446 120.687 120.200 0.068 0.000 2.051 74 E HA -0.099 4.251 4.350 0.000 0.000 0.192 74 E C 2.177 178.823 176.600 0.077 0.000 0.991 74 E CA 0.199 56.636 56.400 0.062 0.000 0.799 74 E CB -0.412 29.316 29.700 0.046 0.000 0.748 74 E HN 0.261 nan 8.360 nan 0.000 0.449 75 L N 0.109 121.381 121.223 0.081 0.000 2.017 75 L HA -0.170 4.170 4.340 0.000 0.000 0.208 75 L C 2.065 179.015 176.870 0.133 0.000 1.073 75 L CA 1.179 56.074 54.840 0.091 0.000 0.745 75 L CB -0.147 41.962 42.059 0.085 0.000 0.894 75 L HN 0.169 nan 8.230 nan 0.000 0.432 76 L N -0.165 121.168 121.223 0.184 0.000 2.079 76 L HA -0.267 4.073 4.340 0.000 0.000 0.210 76 L C 2.645 179.692 176.870 0.296 0.000 1.081 76 L CA 1.215 56.235 54.840 0.299 0.000 0.752 76 L CB -0.554 41.657 42.059 0.253 0.000 0.896 76 L HN 0.237 nan 8.230 nan 0.000 0.433 77 K N 0.538 121.045 120.400 0.178 0.000 2.026 77 K HA -0.161 4.159 4.320 0.000 0.000 0.208 77 K C 2.151 178.820 176.600 0.114 0.000 1.048 77 K CA 1.490 57.860 56.287 0.139 0.000 0.929 77 K CB -0.115 32.438 32.500 0.089 0.000 0.713 77 K HN 0.056 nan 8.250 nan 0.000 0.439 78 R N -0.538 120.013 120.500 0.085 0.000 2.080 78 R HA -0.099 4.241 4.340 0.000 0.000 0.236 78 R C 2.210 178.523 176.300 0.020 0.000 1.137 78 R CA 1.739 57.869 56.100 0.050 0.000 0.943 78 R CB -0.664 29.661 30.300 0.042 0.000 0.846 78 R HN 0.007 nan 8.270 nan 0.000 0.431 79 V N -0.427 119.476 119.914 -0.019 0.000 2.287 79 V HA -0.255 3.865 4.120 0.000 0.000 0.248 79 V C 1.602 177.485 176.094 -0.352 0.000 1.053 79 V CA 1.807 63.973 62.300 -0.223 0.000 1.027 79 V CB -0.492 31.105 31.823 -0.376 0.000 0.646 79 V HN 0.343 nan 8.190 nan 0.000 0.447 80 Y N -0.103 120.278 120.300 0.134 0.000 2.481 80 Y HA 0.456 5.006 4.550 0.000 0.000 0.258 80 Y C 1.997 178.010 175.900 0.189 0.000 1.103 80 Y CA 0.319 58.539 58.100 0.200 0.000 1.287 80 Y CB -0.372 38.187 38.460 0.164 0.000 1.108 80 Y HN 0.301 nan 8.280 nan 0.000 0.529 81 G N 1.288 110.206 108.800 0.195 0.000 2.692 81 G HA2 -0.486 3.474 3.960 0.000 0.000 0.339 81 G HA3 -0.486 3.474 3.960 0.000 0.000 0.339 81 G C 1.572 176.488 174.900 0.027 0.000 1.226 81 G CA 1.767 46.919 45.100 0.086 0.000 0.979 81 G HN 0.571 nan 8.290 nan 0.000 0.549 82 S N -0.395 115.240 115.700 -0.108 0.000 2.561 82 S HA 0.190 4.660 4.470 0.000 0.000 0.225 82 S C 1.840 176.277 174.600 -0.272 0.000 0.977 82 S CA 1.535 59.611 58.200 -0.207 0.000 0.926 82 S CB -0.209 62.819 63.200 -0.286 0.000 0.769 82 S HN 0.645 nan 8.310 nan 0.000 0.533 83 Y N 1.063 121.354 120.300 -0.015 0.000 2.365 83 Y HA 0.372 4.922 4.550 0.000 0.000 0.293 83 Y C 1.297 177.107 175.900 -0.149 0.000 1.119 83 Y CA -0.313 57.702 58.100 -0.142 0.000 1.203 83 Y CB 0.048 38.430 38.460 -0.131 0.000 1.026 83 Y HN 0.251 nan 8.280 nan 0.000 0.549 84 L N 1.884 123.168 121.223 0.102 0.000 2.453 84 L HA 0.266 4.606 4.340 0.000 0.000 0.272 84 L C -0.092 176.762 176.870 -0.025 0.000 1.182 84 L CA -0.218 54.634 54.840 0.020 0.000 0.858 84 L CB 0.450 42.564 42.059 0.092 0.000 1.120 84 L HN 0.017 nan 8.230 nan 0.000 0.474 85 V N 1.618 121.499 119.914 -0.054 0.000 3.076 85 V HA 0.449 4.569 4.120 0.000 0.000 0.311 85 V C -0.278 175.787 176.094 -0.049 0.000 1.346 85 V CA -1.278 60.991 62.300 -0.051 0.000 1.056 85 V CB 1.579 33.365 31.823 -0.063 0.000 1.093 85 V HN 0.702 nan 8.190 nan 0.000 0.468 86 N N 3.109 121.784 118.700 -0.040 0.000 2.411 86 N HA 0.223 4.963 4.740 0.000 0.000 0.265 86 N C -2.387 173.097 175.510 -0.043 0.000 1.266 86 N CA -0.358 52.671 53.050 -0.035 0.000 0.889 86 N CB 0.539 39.010 38.487 -0.026 0.000 1.069 86 N HN 0.661 nan 8.380 nan 0.000 0.476 87 P HA -0.022 nan 4.420 nan 0.000 0.264 87 P C -0.077 177.217 177.300 -0.011 0.000 1.193 87 P CA 0.125 63.195 63.100 -0.050 0.000 0.763 87 P CB 0.784 32.435 31.700 -0.081 0.000 0.810 88 E N 2.236 122.441 120.200 0.008 0.000 2.414 88 E HA 0.017 4.367 4.350 0.000 0.000 0.263 88 E C 0.025 176.718 176.600 0.155 0.000 1.000 88 E CA -0.143 56.291 56.400 0.055 0.000 0.914 88 E CB 0.424 30.119 29.700 -0.008 0.000 0.948 88 E HN 0.359 nan 8.360 nan 0.000 0.444 89 S N 2.781 118.552 115.700 0.119 0.000 2.596 89 S HA 0.164 4.634 4.470 0.000 0.000 0.298 89 S C 0.910 175.599 174.600 0.148 0.000 1.255 89 S CA 1.042 59.298 58.200 0.092 0.000 1.083 89 S CB -0.148 63.086 63.200 0.056 0.000 0.837 89 S HN 0.831 nan 8.310 nan 0.000 0.499 90 G N 3.492 112.283 108.800 -0.014 0.000 2.179 90 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 90 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 90 G C -0.319 174.175 174.900 -0.678 0.000 0.990 90 G CA 0.235 45.164 45.100 -0.286 0.000 0.646 90 G HN 0.723 nan 8.290 nan 0.000 0.517 91 Y N -0.757 119.475 120.300 -0.114 0.000 2.576 91 Y HA 0.580 5.130 4.550 0.000 0.000 0.346 91 Y C 0.863 176.633 175.900 -0.217 0.000 1.018 91 Y CA -0.828 57.176 58.100 -0.160 0.000 1.050 91 Y CB 1.303 39.692 38.460 -0.118 0.000 1.280 91 Y HN -0.024 nan 8.280 nan 0.000 0.474 92 N N -0.406 118.169 118.700 -0.209 0.000 2.415 92 N HA 0.182 4.922 4.740 0.000 0.000 0.174 92 N C -0.972 174.262 175.510 -0.460 0.000 1.048 92 N CA 0.474 53.251 53.050 -0.455 0.000 0.895 92 N CB 0.818 38.747 38.487 -0.930 0.000 1.036 92 N HN 0.216 nan 8.380 nan 0.000 0.449 93 V N 0.005 119.735 119.914 -0.305 0.000 2.760 93 V HA 0.533 4.653 4.120 0.000 0.000 0.309 93 V C -0.945 175.059 176.094 -0.150 0.000 1.077 93 V CA -0.847 61.312 62.300 -0.236 0.000 0.910 93 V CB 2.100 33.777 31.823 -0.244 0.000 1.008 93 V HN -0.074 nan 8.190 nan 0.000 0.424 94 S N 4.728 120.343 115.700 -0.142 0.000 2.538 94 S HA 0.778 5.248 4.470 0.000 0.000 0.288 94 S C -0.866 173.641 174.600 -0.156 0.000 1.108 94 S CA -0.615 57.506 58.200 -0.132 0.000 0.971 94 S CB 1.618 64.753 63.200 -0.108 0.000 1.041 94 S HN 0.534 nan 8.310 nan 0.000 0.483 95 L N 2.895 124.022 121.223 -0.161 0.000 2.334 95 L HA 0.676 5.016 4.340 0.000 0.000 0.276 95 L C -1.103 175.619 176.870 -0.248 0.000 1.014 95 L CA -0.980 53.724 54.840 -0.227 0.000 0.815 95 L CB 1.468 43.414 42.059 -0.187 0.000 1.268 95 L HN 0.420 nan 8.230 nan 0.000 0.428 96 L N 2.986 123.997 121.223 -0.354 0.000 2.386 96 L HA 0.552 4.892 4.340 0.000 0.000 0.271 96 L C -1.578 175.071 176.870 -0.368 0.000 0.993 96 L CA -0.157 54.542 54.840 -0.235 0.000 0.819 96 L CB 1.620 43.613 42.059 -0.110 0.000 1.294 96 L HN 0.277 nan 8.230 nan 0.000 0.414 97 Y N 2.816 123.220 120.300 0.174 0.000 2.338 97 Y HA 0.382 4.932 4.550 0.000 0.000 0.333 97 Y C -0.344 175.634 175.900 0.130 0.000 0.968 97 Y CA -0.825 57.408 58.100 0.222 0.000 1.123 97 Y CB 1.645 40.271 38.460 0.277 0.000 1.165 97 Y HN 0.513 nan 8.280 nan 0.000 0.452 98 D N 3.942 124.461 120.400 0.198 0.000 2.316 98 D HA 0.139 4.779 4.640 0.000 0.000 0.245 98 D C 0.842 177.183 176.300 0.069 0.000 1.171 98 D CA 0.200 54.260 54.000 0.100 0.000 0.856 98 D CB 1.184 42.013 40.800 0.048 0.000 1.090 98 D HN 0.709 nan 8.370 nan 0.000 0.476 99 L N 2.967 124.232 121.223 0.068 0.000 2.353 99 L HA -0.122 4.218 4.340 0.000 0.000 0.220 99 L C 1.134 177.995 176.870 -0.015 0.000 1.133 99 L CA 1.034 55.891 54.840 0.027 0.000 0.798 99 L CB -0.128 41.972 42.059 0.068 0.000 0.922 99 L HN 0.431 nan 8.230 nan 0.000 0.445 100 E N -0.351 119.848 120.200 -0.002 0.000 2.423 100 E HA 0.070 4.420 4.350 0.000 0.000 0.198 100 E C -0.202 176.388 176.600 -0.017 0.000 1.038 100 E CA -0.103 56.291 56.400 -0.011 0.000 1.011 100 E CB 0.120 29.819 29.700 -0.001 0.000 1.118 100 E HN 0.179 nan 8.360 nan 0.000 0.451 101 N N 0.940 119.626 118.700 -0.024 0.000 2.725 101 N HA 0.143 4.883 4.740 0.000 0.000 0.225 101 N C -1.682 173.821 175.510 -0.012 0.000 1.465 101 N CA -0.012 53.029 53.050 -0.016 0.000 0.830 101 N CB 0.257 38.742 38.487 -0.004 0.000 1.460 101 N HN -0.019 nan 8.380 nan 0.000 0.538 102 L N 1.016 122.195 121.223 -0.073 0.000 2.344 102 L HA 0.738 5.078 4.340 0.000 0.000 0.272 102 L C -1.315 175.524 176.870 -0.052 0.000 1.035 102 L CA -1.606 53.159 54.840 -0.124 0.000 0.807 102 L CB 0.893 42.734 42.059 -0.364 0.000 1.237 102 L HN 0.244 nan 8.230 nan 0.000 0.442 103 P HA 0.089 nan 4.420 nan 0.000 0.275 103 P C 0.167 177.464 177.300 -0.005 0.000 1.270 103 P CA -0.369 62.745 63.100 0.023 0.000 0.791 103 P CB 0.720 32.463 31.700 0.072 0.000 1.089 104 A N 0.169 122.994 122.820 0.009 0.000 1.873 104 A HA -0.039 4.281 4.320 0.000 0.000 0.215 104 A C 1.471 179.059 177.584 0.007 0.000 1.186 104 A CA 1.659 53.699 52.037 0.004 0.000 0.616 104 A CB -0.933 18.073 19.000 0.009 0.000 0.823 104 A HN 0.607 nan 8.150 nan 0.000 0.442 105 S N -1.353 114.357 115.700 0.017 0.000 2.449 105 S HA 0.518 4.988 4.470 0.000 0.000 0.310 105 S C 0.139 174.760 174.600 0.034 0.000 1.096 105 S CA -0.683 57.531 58.200 0.023 0.000 1.095 105 S CB 1.165 64.379 63.200 0.022 0.000 1.007 105 S HN 0.224 nan 8.310 nan 0.000 0.474 106 K N 2.695 123.126 120.400 0.051 0.000 2.367 106 K HA 0.235 4.555 4.320 0.000 0.000 0.194 106 K C 1.047 177.705 176.600 0.098 0.000 1.027 106 K CA 0.212 56.556 56.287 0.095 0.000 1.075 106 K CB 0.136 32.764 32.500 0.212 0.000 0.845 106 K HN 0.554 nan 8.250 nan 0.000 0.529 107 D N 0.110 120.546 120.400 0.060 0.000 2.144 107 D HA -0.125 4.515 4.640 0.000 0.000 0.199 107 D C 1.539 177.877 176.300 0.062 0.000 0.984 107 D CA 1.073 55.100 54.000 0.046 0.000 0.834 107 D CB 0.176 40.985 40.800 0.015 0.000 0.955 107 D HN 0.031 nan 8.370 nan 0.000 0.465 108 S N 0.682 116.416 115.700 0.056 0.000 2.343 108 S HA -0.127 4.344 4.470 0.000 0.000 0.219 108 S C 2.257 176.909 174.600 0.087 0.000 1.033 108 S CA 0.934 59.177 58.200 0.071 0.000 1.014 108 S CB -0.183 63.052 63.200 0.058 0.000 0.915 108 S HN 0.395 nan 8.310 nan 0.000 0.435 109 I N -0.439 120.164 120.570 0.055 0.000 2.286 109 I HA -0.071 4.099 4.170 0.000 0.000 0.248 109 I C 1.985 178.103 176.117 0.002 0.000 1.115 109 I CA 1.172 62.477 61.300 0.008 0.000 1.392 109 I CB -0.741 37.203 38.000 -0.093 0.000 1.065 109 I HN 0.072 nan 8.210 nan 0.000 0.418 110 V N 1.615 121.533 119.914 0.007 0.000 2.295 110 V HA -0.314 3.806 4.120 0.000 0.000 0.246 110 V C 2.756 178.848 176.094 -0.004 0.000 1.049 110 V CA 2.592 64.848 62.300 -0.074 0.000 1.024 110 V CB -1.243 30.531 31.823 -0.081 0.000 0.648 110 V HN 0.591 nan 8.190 nan 0.000 0.447 111 H N -0.008 119.045 119.070 -0.028 0.000 2.352 111 H HA -0.165 4.391 4.556 0.000 0.000 0.299 111 H C 2.338 177.683 175.328 0.030 0.000 1.097 111 H CA 1.910 57.955 56.048 -0.005 0.000 1.311 111 H CB 0.014 29.776 29.762 0.001 0.000 1.377 111 H HN 0.275 nan 8.280 nan 0.000 0.504 112 Q N -0.140 119.689 119.800 0.049 0.000 2.224 112 Q HA -0.008 4.332 4.340 0.000 0.000 0.203 112 Q C 2.457 178.577 176.000 0.200 0.000 0.970 112 Q CA 1.085 56.911 55.803 0.039 0.000 0.865 112 Q CB -0.409 28.329 28.738 0.001 0.000 0.922 112 Q HN 0.645 nan 8.270 nan 0.000 0.445 113 A N 0.273 123.195 122.820 0.170 0.000 1.929 113 A HA -0.002 4.318 4.320 0.000 0.000 0.216 113 A C 2.223 179.837 177.584 0.050 0.000 1.176 113 A CA 1.438 53.579 52.037 0.173 0.000 0.628 113 A CB -0.744 18.281 19.000 0.042 0.000 0.816 113 A HN 0.416 nan 8.150 nan 0.000 0.444 114 G N -1.313 107.464 108.800 -0.039 0.000 2.679 114 G HA2 0.014 3.974 3.960 0.000 0.000 0.212 114 G HA3 0.014 3.974 3.960 0.000 0.000 0.212 114 G C 1.168 176.044 174.900 -0.039 0.000 1.137 114 G CA 0.634 45.688 45.100 -0.076 0.000 0.787 114 G HN 0.467 nan 8.290 nan 0.000 0.534 115 M N 0.213 119.805 119.600 -0.013 0.000 2.475 115 M HA 0.354 4.834 4.480 0.000 0.000 0.283 115 M C 1.747 178.145 176.300 0.164 0.000 1.165 115 M CA -0.197 55.123 55.300 0.033 0.000 0.976 115 M CB 0.396 32.959 32.600 -0.063 0.000 1.428 115 M HN 0.130 nan 8.290 nan 0.000 0.495 116 L N 0.783 122.125 121.223 0.198 0.000 1.990 116 L HA -0.294 4.046 4.340 0.000 0.000 0.213 116 L C 2.673 179.690 176.870 0.245 0.000 1.072 116 L CA 1.744 56.713 54.840 0.214 0.000 0.755 116 L CB -0.302 41.842 42.059 0.143 0.000 0.889 116 L HN 0.334 nan 8.230 nan 0.000 0.432 117 K N -0.237 120.342 120.400 0.298 0.000 2.034 117 K HA -0.276 4.044 4.320 0.000 0.000 0.214 117 K C 2.274 179.096 176.600 0.371 0.000 1.051 117 K CA 1.697 58.193 56.287 0.350 0.000 0.931 117 K CB -0.393 32.336 32.500 0.381 0.000 0.715 117 K HN 0.233 nan 8.250 nan 0.000 0.446 118 R N 1.129 121.760 120.500 0.219 0.000 2.091 118 R HA -0.123 4.217 4.340 0.000 0.000 0.238 118 R C 1.570 177.923 176.300 0.089 0.000 1.136 118 R CA 1.536 57.624 56.100 -0.020 0.000 0.959 118 R CB -0.543 29.684 30.300 -0.122 0.000 0.856 118 R HN 0.269 nan 8.270 nan 0.000 0.437 119 N N 0.301 119.101 118.700 0.167 0.000 2.309 119 N HA -0.108 4.632 4.740 0.000 0.000 0.182 119 N C 1.847 177.491 175.510 0.223 0.000 1.018 119 N CA 1.222 54.389 53.050 0.195 0.000 0.876 119 N CB -0.560 38.094 38.487 0.278 0.000 0.972 119 N HN 0.257 nan 8.380 nan 0.000 0.434 120 C N -0.214 119.239 119.300 0.255 0.000 2.432 120 C HA 0.009 4.469 4.460 0.000 0.000 0.280 120 C C 2.385 177.456 174.990 0.136 0.000 1.353 120 C CA 0.133 59.280 59.018 0.215 0.000 1.766 120 C CB -1.464 26.405 27.740 0.215 0.000 1.924 120 C HN 0.294 nan 8.230 nan 0.000 0.509 121 F N 1.162 121.189 119.950 0.128 0.000 2.335 121 F HA 0.108 4.635 4.527 0.000 0.000 0.296 121 F C 2.470 178.334 175.800 0.107 0.000 1.091 121 F CA 0.946 59.022 58.000 0.127 0.000 1.399 121 F CB -0.647 38.458 39.000 0.175 0.000 1.067 121 F HN 0.107 nan 8.300 nan 0.000 0.520 122 A N 0.465 123.449 122.820 0.274 0.000 1.884 122 A HA -0.338 3.982 4.320 0.000 0.000 0.219 122 A C 2.414 180.058 177.584 0.101 0.000 1.197 122 A CA 2.848 55.000 52.037 0.191 0.000 0.637 122 A CB -1.500 17.563 19.000 0.105 0.000 0.827 122 A HN 0.438 nan 8.150 nan 0.000 0.450 123 S N -0.519 115.211 115.700 0.049 0.000 2.380 123 S HA -0.220 4.250 4.470 0.000 0.000 0.229 123 S C 1.850 176.400 174.600 -0.084 0.000 1.043 123 S CA 1.798 59.994 58.200 -0.006 0.000 1.038 123 S CB -1.353 61.852 63.200 0.008 0.000 0.872 123 S HN 0.875 nan 8.310 nan 0.000 0.456 124 V N 0.541 120.351 119.914 -0.173 0.000 2.407 124 V HA -0.085 4.035 4.120 0.000 0.000 0.248 124 V C 2.027 177.819 176.094 -0.505 0.000 1.055 124 V CA 1.964 64.044 62.300 -0.366 0.000 1.049 124 V CB -0.795 30.681 31.823 -0.577 0.000 0.662 124 V HN 0.585 nan 8.190 nan 0.000 0.455 125 F N 0.474 120.221 119.950 -0.338 0.000 2.163 125 F HA -0.043 4.484 4.527 0.000 0.000 0.297 125 F C 2.506 177.771 175.800 -0.892 0.000 1.094 125 F CA 1.802 59.395 58.000 -0.678 0.000 1.290 125 F CB -0.367 38.196 39.000 -0.729 0.000 1.017 125 F HN 0.175 nan 8.300 nan 0.000 0.483 126 E N 0.629 120.622 120.200 -0.344 0.000 2.058 126 E HA -0.283 4.067 4.350 0.000 0.000 0.194 126 E C 2.119 178.648 176.600 -0.118 0.000 0.997 126 E CA 1.359 57.640 56.400 -0.198 0.000 0.801 126 E CB -0.341 29.329 29.700 -0.050 0.000 0.746 126 E HN 0.355 nan 8.360 nan 0.000 0.450 127 K N 0.518 120.827 120.400 -0.151 0.000 2.044 127 K HA -0.224 4.096 4.320 0.000 0.000 0.210 127 K C 1.885 178.102 176.600 -0.638 0.000 1.049 127 K CA 1.642 57.757 56.287 -0.286 0.000 0.927 127 K CB -0.187 32.179 32.500 -0.224 0.000 0.713 127 K HN 0.109 nan 8.250 nan 0.000 0.443 128 Y N -0.660 119.296 120.300 -0.573 0.000 2.475 128 Y HA -0.035 4.515 4.550 0.000 0.000 0.289 128 Y C 1.913 177.876 175.900 0.105 0.000 1.121 128 Y CA 0.425 58.277 58.100 -0.413 0.000 1.257 128 Y CB -0.044 38.286 38.460 -0.216 0.000 1.026 128 Y HN 0.037 nan 8.280 nan 0.000 0.555 129 F N -0.064 119.930 119.950 0.073 0.000 2.146 129 F HA -0.168 4.359 4.527 0.000 0.000 0.298 129 F C 2.417 178.272 175.800 0.091 0.000 1.096 129 F CA 1.064 59.127 58.000 0.104 0.000 1.275 129 F CB -1.111 37.956 39.000 0.111 0.000 1.008 129 F HN 0.056 nan 8.300 nan 0.000 0.480 130 Q N -0.249 119.704 119.800 0.254 0.000 2.224 130 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 130 Q C 2.221 178.405 176.000 0.308 0.000 0.970 130 Q CA 1.377 57.309 55.803 0.214 0.000 0.865 130 Q CB -0.600 28.229 28.738 0.152 0.000 0.922 130 Q HN 0.443 nan 8.270 nan 0.000 0.445 131 F N -0.479 119.499 119.950 0.047 0.000 2.084 131 F HA -0.240 4.288 4.527 0.000 0.000 0.296 131 F C 2.489 178.303 175.800 0.023 0.000 1.111 131 F CA 0.809 58.800 58.000 -0.015 0.000 1.224 131 F CB -0.164 38.768 39.000 -0.114 0.000 0.991 131 F HN 0.219 nan 8.300 nan 0.000 0.471 132 Q N 1.429 121.397 119.800 0.280 0.000 2.077 132 Q HA -0.291 4.049 4.340 0.000 0.000 0.206 132 Q C 1.907 177.977 176.000 0.117 0.000 0.989 132 Q CA 2.142 58.043 55.803 0.162 0.000 0.853 132 Q CB -0.486 28.331 28.738 0.133 0.000 0.907 132 Q HN 0.537 nan 8.270 nan 0.000 0.418 133 E N 0.147 120.425 120.200 0.131 0.000 2.085 133 E HA -0.199 4.151 4.350 0.000 0.000 0.194 133 E C 1.216 177.864 176.600 0.079 0.000 0.994 133 E CA 1.591 58.049 56.400 0.097 0.000 0.801 133 E CB 0.010 29.777 29.700 0.112 0.000 0.743 133 E HN 0.460 nan 8.360 nan 0.000 0.453 134 E N -1.061 119.193 120.200 0.091 0.000 2.502 134 E HA 0.081 4.431 4.350 0.000 0.000 0.194 134 E C 0.890 177.505 176.600 0.024 0.000 1.062 134 E CA 0.274 56.706 56.400 0.052 0.000 0.867 134 E CB 0.339 30.070 29.700 0.050 0.000 0.888 134 E HN 0.492 nan 8.360 nan 0.000 0.510 135 G N 2.462 111.284 108.800 0.037 0.000 2.187 135 G HA2 -0.354 3.606 3.960 0.000 0.000 0.261 135 G HA3 -0.354 3.606 3.960 0.000 0.000 0.261 135 G C 0.032 174.922 174.900 -0.017 0.000 1.000 135 G CA 0.203 45.314 45.100 0.017 0.000 0.718 135 G HN 0.204 nan 8.290 nan 0.000 0.519 136 K N 1.228 121.600 120.400 -0.048 0.000 2.228 136 K HA 0.272 4.592 4.320 0.000 0.000 0.284 136 K C 0.663 177.181 176.600 -0.137 0.000 1.088 136 K CA 0.196 56.392 56.287 -0.153 0.000 0.941 136 K CB 0.461 32.761 32.500 -0.334 0.000 1.158 136 K HN 0.628 nan 8.250 nan 0.000 0.438 137 E N -0.099 120.050 120.200 -0.085 0.000 2.504 137 E HA 0.316 4.666 4.350 0.000 0.000 0.253 137 E C 0.950 177.513 176.600 -0.061 0.000 1.151 137 E CA -0.552 55.824 56.400 -0.041 0.000 0.972 137 E CB 0.712 30.405 29.700 -0.012 0.000 1.247 137 E HN 0.583 nan 8.360 nan 0.000 0.519 138 G N 0.232 109.021 108.800 -0.018 0.000 2.196 138 G HA2 -0.276 3.684 3.960 0.000 0.000 0.268 138 G HA3 -0.276 3.684 3.960 0.000 0.000 0.268 138 G C 0.009 174.900 174.900 -0.015 0.000 0.975 138 G CA 0.398 45.490 45.100 -0.014 0.000 0.648 138 G HN 0.380 nan 8.290 nan 0.000 0.538 139 E N 1.118 121.293 120.200 -0.041 0.000 2.414 139 E HA 0.096 4.446 4.350 0.000 0.000 0.263 139 E C 0.929 177.598 176.600 0.115 0.000 1.000 139 E CA -0.217 56.164 56.400 -0.032 0.000 0.914 139 E CB 0.211 29.818 29.700 -0.155 0.000 0.948 139 E HN 0.620 nan 8.360 nan 0.000 0.444 140 N N 1.650 120.429 118.700 0.133 0.000 2.329 140 N HA -0.072 4.668 4.740 0.000 0.000 0.237 140 N C 0.202 175.897 175.510 0.309 0.000 1.258 140 N CA 0.189 53.348 53.050 0.182 0.000 0.866 140 N CB 0.544 39.130 38.487 0.166 0.000 1.102 140 N HN 0.280 nan 8.380 nan 0.000 0.440 141 R N 0.542 121.192 120.500 0.249 0.000 2.410 141 R HA 0.553 4.893 4.340 0.000 0.000 0.288 141 R C -0.738 175.645 176.300 0.138 0.000 1.051 141 R CA -0.850 55.393 56.100 0.238 0.000 1.021 141 R CB 0.787 31.171 30.300 0.140 0.000 1.032 141 R HN 0.351 nan 8.270 nan 0.000 0.481 142 A N 2.830 125.547 122.820 -0.171 0.000 2.366 142 A HA 0.400 4.720 4.320 0.000 0.000 0.272 142 A C -0.360 177.064 177.584 -0.268 0.000 1.135 142 A CA -0.699 51.117 52.037 -0.368 0.000 0.804 142 A CB 0.790 19.110 19.000 -1.134 0.000 1.064 142 A HN 0.518 nan 8.150 nan 0.000 0.499 143 V N 5.152 124.966 119.914 -0.166 0.000 2.349 143 V HA 0.271 4.391 4.120 0.000 0.000 0.284 143 V C -0.654 175.193 176.094 -0.411 0.000 1.014 143 V CA -0.395 61.708 62.300 -0.328 0.000 0.826 143 V CB 1.016 32.731 31.823 -0.180 0.000 1.009 143 V HN 0.695 nan 8.190 nan 0.000 0.431 144 I N 4.397 124.637 120.570 -0.551 0.000 2.355 144 I HA 0.364 4.534 4.170 0.000 0.000 0.288 144 I C -0.052 175.682 176.117 -0.638 0.000 0.999 144 I CA -0.584 60.448 61.300 -0.446 0.000 1.163 144 I CB 1.200 39.001 38.000 -0.331 0.000 1.316 144 I HN 0.632 nan 8.210 nan 0.000 0.454 145 H N 6.446 125.304 119.070 -0.353 0.000 2.820 145 H HA 0.116 4.672 4.556 0.000 0.000 0.248 145 H C 0.815 175.799 175.328 -0.573 0.000 1.714 145 H CA -0.334 55.461 56.048 -0.421 0.000 1.334 145 H CB -0.272 29.360 29.762 -0.218 0.000 1.693 145 H HN 0.493 nan 8.280 nan 0.000 0.548 146 Y N -0.034 119.912 120.300 -0.589 0.000 2.403 146 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 146 Y C 0.524 176.245 175.900 -0.299 0.000 1.143 146 Y CA 0.169 57.704 58.100 -0.942 0.000 1.257 146 Y CB -0.062 38.153 38.460 -0.408 0.000 0.984 146 Y HN 0.146 nan 8.280 nan 0.000 0.550 147 R N 0.091 120.446 120.500 -0.241 0.000 2.912 147 R HA 0.177 4.517 4.340 0.000 0.000 0.262 147 R C 0.292 176.562 176.300 -0.050 0.000 1.057 147 R CA -0.571 55.528 56.100 -0.002 0.000 0.981 147 R CB 1.019 31.336 30.300 0.029 0.000 1.201 147 R HN -0.063 nan 8.270 nan 0.000 0.484 148 D N 0.885 121.289 120.400 0.006 0.000 2.144 148 D HA -0.148 4.492 4.640 0.000 0.000 0.199 148 D C 0.624 176.904 176.300 -0.034 0.000 0.984 148 D CA 1.639 55.636 54.000 -0.006 0.000 0.834 148 D CB 0.116 40.919 40.800 0.004 0.000 0.955 148 D HN 0.537 nan 8.370 nan 0.000 0.465 149 D N -0.598 119.772 120.400 -0.050 0.000 2.623 149 D HA 0.093 4.733 4.640 0.000 0.000 0.252 149 D C -0.221 176.016 176.300 -0.104 0.000 1.294 149 D CA -0.164 53.805 54.000 -0.051 0.000 0.824 149 D CB -0.112 40.673 40.800 -0.025 0.000 1.070 149 D HN 0.080 nan 8.370 nan 0.000 0.487 150 E N -0.394 119.674 120.200 -0.221 0.000 2.293 150 E HA 0.529 4.879 4.350 0.000 0.000 0.270 150 E C -1.061 175.109 176.600 -0.717 0.000 0.879 150 E CA -0.706 55.459 56.400 -0.393 0.000 0.756 150 E CB 2.281 31.772 29.700 -0.349 0.000 1.208 150 E HN -0.105 nan 8.360 nan 0.000 0.428 151 T N 2.202 116.406 114.554 -0.583 0.000 2.893 151 T HA 0.456 4.806 4.350 0.000 0.000 0.293 151 T C -0.858 173.528 174.700 -0.523 0.000 1.027 151 T CA -0.635 61.036 62.100 -0.715 0.000 0.988 151 T CB 1.282 69.730 68.868 -0.699 0.000 1.043 151 T HN 0.399 nan 8.240 nan 0.000 0.461 152 M N 3.310 122.570 119.600 -0.567 0.000 2.364 152 M HA 0.624 5.104 4.480 0.000 0.000 0.334 152 M C -1.985 173.939 176.300 -0.626 0.000 1.107 152 M CA -0.642 54.445 55.300 -0.354 0.000 0.988 152 M CB 1.136 33.678 32.600 -0.096 0.000 1.673 152 M HN 0.652 nan 8.290 nan 0.000 0.441 153 Y N 3.517 123.664 120.300 -0.255 0.000 2.350 153 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 153 Y C -0.597 175.137 175.900 -0.276 0.000 0.961 153 Y CA -0.863 57.096 58.100 -0.234 0.000 1.100 153 Y CB 1.778 40.163 38.460 -0.126 0.000 1.179 153 Y HN 0.379 nan 8.280 nan 0.000 0.454 154 V N 2.953 122.716 119.914 -0.251 0.000 2.628 154 V HA 0.619 4.739 4.120 0.000 0.000 0.306 154 V C -0.570 175.370 176.094 -0.256 0.000 1.045 154 V CA -0.884 61.205 62.300 -0.351 0.000 0.905 154 V CB 1.952 33.326 31.823 -0.748 0.000 0.997 154 V HN 0.841 nan 8.190 nan 0.000 0.436 155 E N 1.686 121.882 120.200 -0.008 0.000 2.375 155 E HA 0.541 4.891 4.350 0.000 0.000 0.280 155 E C -1.627 175.143 176.600 0.284 0.000 0.972 155 E CA -0.383 56.147 56.400 0.217 0.000 0.782 155 E CB 2.281 32.058 29.700 0.127 0.000 1.229 155 E HN 0.656 nan 8.360 nan 0.000 0.439 156 S N 1.929 117.837 115.700 0.346 0.000 2.532 156 S HA 0.734 5.204 4.470 0.000 0.000 0.301 156 S C -1.057 173.635 174.600 0.152 0.000 1.083 156 S CA -0.517 57.838 58.200 0.258 0.000 1.025 156 S CB 1.049 64.448 63.200 0.331 0.000 1.056 156 S HN 0.416 nan 8.310 nan 0.000 0.494 157 K N 1.509 121.965 120.400 0.095 0.000 2.261 157 K HA 0.520 4.840 4.320 0.000 0.000 0.242 157 K C 0.620 177.246 176.600 0.043 0.000 1.083 157 K CA -0.950 55.370 56.287 0.054 0.000 0.880 157 K CB 0.225 32.741 32.500 0.026 0.000 1.353 157 K HN 0.405 nan 8.250 nan 0.000 0.486 158 K N 0.796 121.214 120.400 0.030 0.000 2.001 158 K HA -0.177 4.144 4.320 0.000 0.000 0.223 158 K C 0.003 176.623 176.600 0.033 0.000 1.055 158 K CA 2.251 58.556 56.287 0.029 0.000 0.965 158 K CB -0.265 32.251 32.500 0.026 0.000 0.730 158 K HN 0.593 nan 8.250 nan 0.000 0.449 159 D N -0.070 120.348 120.400 0.030 0.000 2.623 159 D HA 0.121 4.761 4.640 0.000 0.000 0.252 159 D C -0.608 175.689 176.300 -0.005 0.000 1.294 159 D CA -0.053 53.970 54.000 0.038 0.000 0.824 159 D CB 0.377 41.221 40.800 0.074 0.000 1.070 159 D HN 0.381 nan 8.370 nan 0.000 0.487 160 R N -1.802 118.663 120.500 -0.059 0.000 2.664 160 R HA 0.520 4.860 4.340 0.000 0.000 0.266 160 R C -1.939 174.306 176.300 -0.091 0.000 1.046 160 R CA -0.740 55.248 56.100 -0.187 0.000 0.885 160 R CB 0.863 30.924 30.300 -0.398 0.000 1.254 160 R HN -0.244 nan 8.270 nan 0.000 0.465 161 V N 1.308 121.165 119.914 -0.095 0.000 2.555 161 V HA 0.572 4.693 4.120 0.000 0.000 0.302 161 V C -0.034 176.077 176.094 0.029 0.000 1.038 161 V CA -0.551 61.775 62.300 0.043 0.000 0.887 161 V CB 1.862 33.774 31.823 0.149 0.000 0.991 161 V HN 0.950 nan 8.190 nan 0.000 0.434 162 T N 1.290 115.885 114.554 0.068 0.000 2.829 162 T HA 0.787 5.137 4.350 0.000 0.000 0.280 162 T C -0.829 173.916 174.700 0.074 0.000 0.999 162 T CA -0.689 61.447 62.100 0.059 0.000 0.983 162 T CB 1.658 70.544 68.868 0.031 0.000 0.968 162 T HN 0.333 nan 8.240 nan 0.000 0.446 163 V N 3.453 123.419 119.914 0.086 0.000 2.409 163 V HA 0.575 4.695 4.120 0.000 0.000 0.291 163 V C -0.425 175.647 176.094 -0.037 0.000 1.020 163 V CA -0.772 61.518 62.300 -0.017 0.000 0.848 163 V CB 1.665 33.481 31.823 -0.011 0.000 0.990 163 V HN 0.907 nan 8.190 nan 0.000 0.430 164 V N 5.540 125.412 119.914 -0.070 0.000 2.444 164 V HA 0.529 4.649 4.120 0.000 0.000 0.294 164 V C -0.752 175.410 176.094 0.112 0.000 1.022 164 V CA -0.493 61.874 62.300 0.113 0.000 0.850 164 V CB 1.557 33.501 31.823 0.202 0.000 0.992 164 V HN 0.674 nan 8.190 nan 0.000 0.426 165 F N 2.342 122.499 119.950 0.345 0.000 2.415 165 F HA 0.469 4.996 4.527 0.000 0.000 0.348 165 F C 0.797 176.736 175.800 0.233 0.000 1.119 165 F CA -0.272 57.926 58.000 0.330 0.000 1.069 165 F CB 1.964 41.186 39.000 0.370 0.000 1.124 165 F HN 0.414 nan 8.300 nan 0.000 0.472 166 S N 3.019 118.881 115.700 0.269 0.000 2.543 166 S HA 0.265 4.735 4.470 0.000 0.000 0.299 166 S C -0.148 174.406 174.600 -0.076 0.000 1.125 166 S CA -0.338 57.759 58.200 -0.170 0.000 1.098 166 S CB 0.049 63.164 63.200 -0.142 0.000 1.063 166 S HN 0.706 nan 8.310 nan 0.000 0.493 167 T N 3.529 118.068 114.554 -0.025 0.000 2.927 167 T HA 0.669 5.019 4.350 0.000 0.000 0.281 167 T C -0.651 173.943 174.700 -0.177 0.000 0.998 167 T CA -0.431 61.642 62.100 -0.044 0.000 1.019 167 T CB 0.951 69.813 68.868 -0.010 0.000 1.061 167 T HN 0.376 nan 8.240 nan 0.000 0.518 168 V N 3.374 123.159 119.914 -0.215 0.000 2.680 168 V HA 0.560 4.680 4.120 0.000 0.000 0.309 168 V C -1.088 174.871 176.094 -0.224 0.000 1.052 168 V CA -0.798 61.414 62.300 -0.147 0.000 0.908 168 V CB 1.593 33.389 31.823 -0.046 0.000 1.001 168 V HN 0.824 nan 8.190 nan 0.000 0.431 169 F N 3.778 123.836 119.950 0.180 0.000 2.347 169 F HA 0.497 5.024 4.527 0.000 0.000 0.366 169 F C 1.295 177.168 175.800 0.122 0.000 1.107 169 F CA -0.753 57.356 58.000 0.182 0.000 1.058 169 F CB 1.470 40.554 39.000 0.140 0.000 1.236 169 F HN 0.358 nan 8.300 nan 0.000 0.456 170 K N 0.926 121.459 120.400 0.221 0.000 1.991 170 K HA -0.175 4.145 4.320 0.000 0.000 0.212 170 K C 0.158 176.853 176.600 0.158 0.000 1.049 170 K CA 1.204 57.580 56.287 0.149 0.000 0.932 170 K CB -0.292 32.267 32.500 0.097 0.000 0.717 170 K HN 0.558 nan 8.250 nan 0.000 0.441 171 D N 1.572 122.069 120.400 0.161 0.000 2.363 171 D HA -0.018 4.622 4.640 0.000 0.000 0.263 171 D C 0.183 176.555 176.300 0.121 0.000 1.258 171 D CA 0.032 54.106 54.000 0.123 0.000 0.907 171 D CB 0.557 41.419 40.800 0.103 0.000 1.107 171 D HN -0.002 nan 8.370 nan 0.000 0.495 172 D N 2.704 123.162 120.400 0.096 0.000 2.239 172 D HA -0.179 4.461 4.640 0.000 0.000 0.202 172 D C 0.858 177.177 176.300 0.032 0.000 0.993 172 D CA 1.088 55.135 54.000 0.078 0.000 0.874 172 D CB 0.095 40.935 40.800 0.067 0.000 0.922 172 D HN 0.522 nan 8.370 nan 0.000 0.464 173 D N -0.459 119.956 120.400 0.024 0.000 2.289 173 D HA -0.040 4.600 4.640 0.000 0.000 0.207 173 D C 1.224 177.498 176.300 -0.044 0.000 0.966 173 D CA 0.406 54.400 54.000 -0.010 0.000 0.868 173 D CB -0.026 40.776 40.800 0.002 0.000 0.943 173 D HN 0.087 nan 8.370 nan 0.000 0.514 174 D N -0.537 119.854 120.400 -0.014 0.000 2.219 174 D HA -0.079 4.561 4.640 0.000 0.000 0.205 174 D C 2.090 178.194 176.300 -0.326 0.000 0.970 174 D CA 0.325 54.306 54.000 -0.032 0.000 0.851 174 D CB 0.083 40.982 40.800 0.165 0.000 0.943 174 D HN 0.044 nan 8.370 nan 0.000 0.488 175 V N 0.262 119.938 119.914 -0.397 0.000 2.295 175 V HA -0.227 3.893 4.120 0.000 0.000 0.246 175 V C 2.563 178.340 176.094 -0.529 0.000 1.049 175 V CA 1.121 62.963 62.300 -0.762 0.000 1.024 175 V CB -0.603 31.049 31.823 -0.284 0.000 0.648 175 V HN 0.085 nan 8.190 nan 0.000 0.447 176 V N 0.012 119.759 119.914 -0.279 0.000 2.287 176 V HA -0.291 3.829 4.120 0.000 0.000 0.248 176 V C 2.214 178.200 176.094 -0.180 0.000 1.053 176 V CA 2.413 64.595 62.300 -0.196 0.000 1.027 176 V CB -0.566 31.191 31.823 -0.111 0.000 0.646 176 V HN 0.447 nan 8.190 nan 0.000 0.447 177 I N 0.624 121.107 120.570 -0.144 0.000 2.286 177 I HA -0.154 4.016 4.170 0.000 0.000 0.248 177 I C 2.602 178.716 176.117 -0.003 0.000 1.115 177 I CA 1.569 62.839 61.300 -0.050 0.000 1.392 177 I CB -0.963 37.046 38.000 0.014 0.000 1.065 177 I HN 0.424 nan 8.210 nan 0.000 0.418 178 G N 1.065 109.746 108.800 -0.198 0.000 2.440 178 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 178 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 178 G C 1.717 176.481 174.900 -0.227 0.000 1.154 178 G CA 0.605 45.581 45.100 -0.206 0.000 0.767 178 G HN 0.323 nan 8.290 nan 0.000 0.552 179 K N -0.054 120.146 120.400 -0.333 0.000 2.074 179 K HA -0.086 4.234 4.320 0.000 0.000 0.209 179 K C 2.582 179.068 176.600 -0.191 0.000 1.048 179 K CA 1.304 57.403 56.287 -0.314 0.000 0.926 179 K CB -0.404 31.979 32.500 -0.196 0.000 0.713 179 K HN 0.236 nan 8.250 nan 0.000 0.444 180 V N 0.933 120.761 119.914 -0.144 0.000 2.287 180 V HA -0.257 3.863 4.120 0.000 0.000 0.248 180 V C 2.035 178.003 176.094 -0.210 0.000 1.053 180 V CA 1.832 64.023 62.300 -0.183 0.000 1.027 180 V CB -0.581 31.098 31.823 -0.241 0.000 0.646 180 V HN 0.164 nan 8.190 nan 0.000 0.447 181 F N -1.158 118.724 119.950 -0.114 0.000 2.075 181 F HA -0.199 4.328 4.527 0.000 0.000 0.297 181 F C 2.528 178.380 175.800 0.086 0.000 1.113 181 F CA 1.674 59.657 58.000 -0.027 0.000 1.218 181 F CB -0.561 38.461 39.000 0.037 0.000 0.984 181 F HN 0.071 nan 8.300 nan 0.000 0.472 182 M N -0.184 119.507 119.600 0.152 0.000 2.144 182 M HA -0.257 4.223 4.480 0.000 0.000 0.260 182 M C 2.185 178.550 176.300 0.108 0.000 1.067 182 M CA 1.470 56.811 55.300 0.069 0.000 1.095 182 M CB -1.417 30.782 32.600 -0.668 0.000 1.365 182 M HN 0.182 nan 8.290 nan 0.000 0.406 183 Q N 0.890 120.693 119.800 0.005 0.000 2.030 183 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 183 Q C 1.809 177.818 176.000 0.015 0.000 0.986 183 Q CA 1.773 57.587 55.803 0.020 0.000 0.843 183 Q CB -0.216 28.502 28.738 -0.033 0.000 0.904 183 Q HN 0.391 nan 8.270 nan 0.000 0.420 184 E N -0.726 119.446 120.200 -0.046 0.000 2.204 184 E HA -0.138 4.212 4.350 0.000 0.000 0.195 184 E C 1.819 178.344 176.600 -0.124 0.000 0.990 184 E CA 0.705 57.029 56.400 -0.125 0.000 0.821 184 E CB -0.277 29.274 29.700 -0.248 0.000 0.750 184 E HN 0.431 nan 8.360 nan 0.000 0.477 185 F N 1.300 121.269 119.950 0.031 0.000 2.163 185 F HA -0.067 4.460 4.527 0.000 0.000 0.297 185 F C 2.329 178.117 175.800 -0.020 0.000 1.094 185 F CA 0.978 58.993 58.000 0.026 0.000 1.290 185 F CB 0.059 39.093 39.000 0.057 0.000 1.017 185 F HN -0.082 nan 8.300 nan 0.000 0.483 186 K N 0.183 120.693 120.400 0.183 0.000 2.103 186 K HA -0.197 4.123 4.320 0.000 0.000 0.207 186 K C 1.284 177.923 176.600 0.064 0.000 1.048 186 K CA 1.710 58.064 56.287 0.111 0.000 0.930 186 K CB -0.272 32.300 32.500 0.120 0.000 0.716 186 K HN 0.354 nan 8.250 nan 0.000 0.444 187 E N -0.271 119.952 120.200 0.038 0.000 2.465 187 E HA 0.023 4.373 4.350 0.000 0.000 0.191 187 E C 1.634 178.231 176.600 -0.005 0.000 1.053 187 E CA -0.136 56.271 56.400 0.011 0.000 0.869 187 E CB 0.480 30.175 29.700 -0.009 0.000 0.977 187 E HN 0.378 nan 8.360 nan 0.000 0.483 188 G N 1.502 110.299 108.800 -0.004 0.000 2.462 188 G HA2 -0.292 3.669 3.960 0.000 0.000 0.220 188 G HA3 -0.292 3.669 3.960 0.000 0.000 0.220 188 G C 1.568 176.472 174.900 0.006 0.000 1.121 188 G CA 0.331 45.417 45.100 -0.022 0.000 0.758 188 G HN 0.161 nan 8.290 nan 0.000 0.559 189 R N -0.205 120.311 120.500 0.027 0.000 2.236 189 R HA 0.105 4.445 4.340 0.000 0.000 0.208 189 R C 1.986 178.315 176.300 0.048 0.000 1.036 189 R CA -0.010 56.117 56.100 0.044 0.000 1.001 189 R CB -0.015 30.318 30.300 0.055 0.000 0.896 189 R HN 0.161 nan 8.270 nan 0.000 0.464 190 R N 0.052 120.567 120.500 0.024 0.000 2.369 190 R HA 0.021 4.361 4.340 0.000 0.000 0.200 190 R C 0.964 177.274 176.300 0.016 0.000 1.046 190 R CA 0.751 56.860 56.100 0.016 0.000 1.057 190 R CB 0.332 30.632 30.300 -0.001 0.000 0.888 190 R HN 0.176 nan 8.270 nan 0.000 0.474 191 A N -0.519 122.317 122.820 0.027 0.000 2.530 191 A HA 0.218 4.538 4.320 0.000 0.000 0.214 191 A C 0.020 177.636 177.584 0.054 0.000 1.352 191 A CA -0.134 51.919 52.037 0.026 0.000 1.035 191 A CB 0.914 19.914 19.000 -0.001 0.000 1.296 191 A HN 0.050 nan 8.150 nan 0.000 0.563 192 S N 0.893 116.634 115.700 0.068 0.000 2.446 192 S HA 0.229 4.699 4.470 0.000 0.000 0.230 192 S C 0.286 174.916 174.600 0.050 0.000 1.051 192 S CA -0.410 57.824 58.200 0.057 0.000 1.113 192 S CB 0.241 63.452 63.200 0.019 0.000 1.184 192 S HN 0.562 nan 8.310 nan 0.000 0.435 193 H N 1.128 120.193 119.070 -0.008 0.000 2.502 193 H HA -0.019 4.538 4.556 0.000 0.000 0.283 193 H C 1.636 176.936 175.328 -0.048 0.000 1.015 193 H CA 1.604 57.635 56.048 -0.028 0.000 1.298 193 H CB -0.591 29.147 29.762 -0.040 0.000 1.411 193 H HN 0.591 nan 8.280 nan 0.000 0.556 194 T N -1.722 112.494 114.554 -0.564 0.000 3.067 194 T HA 0.398 4.748 4.350 0.000 0.000 0.257 194 T C 1.210 175.894 174.700 -0.027 0.000 1.105 194 T CA 0.180 62.061 62.100 -0.365 0.000 1.104 194 T CB -0.373 68.261 68.868 -0.390 0.000 0.925 194 T HN 0.530 nan 8.240 nan 0.000 0.498 195 A N 2.776 125.601 122.820 0.008 0.000 2.409 195 A HA 0.512 4.832 4.320 0.000 0.000 0.246 195 A C -2.234 175.447 177.584 0.162 0.000 1.099 195 A CA -1.181 50.907 52.037 0.085 0.000 0.789 195 A CB -0.473 18.548 19.000 0.035 0.000 1.053 195 A HN 0.311 nan 8.150 nan 0.000 0.503 196 P HA 0.149 nan 4.420 nan 0.000 0.272 196 P C -0.585 176.779 177.300 0.107 0.000 1.223 196 P CA -0.130 63.071 63.100 0.169 0.000 0.784 196 P CB 0.436 32.177 31.700 0.069 0.000 0.923 197 Q N 1.505 121.406 119.800 0.167 0.000 2.259 197 Q HA 0.426 4.766 4.340 0.000 0.000 0.249 197 Q C -1.407 174.512 176.000 -0.136 0.000 0.914 197 Q CA -0.582 55.263 55.803 0.070 0.000 0.904 197 Q CB 0.666 29.511 28.738 0.179 0.000 1.213 197 Q HN 0.174 nan 8.270 nan 0.000 0.428 198 V N 4.573 124.389 119.914 -0.163 0.000 2.540 198 V HA 0.460 4.580 4.120 0.000 0.000 0.302 198 V C -0.837 175.225 176.094 -0.054 0.000 1.035 198 V CA -0.810 61.312 62.300 -0.298 0.000 0.873 198 V CB 1.556 33.123 31.823 -0.426 0.000 0.992 198 V HN 0.678 nan 8.190 nan 0.000 0.428 199 L N 4.334 125.557 121.223 0.001 0.000 2.323 199 L HA 0.711 5.051 4.340 0.000 0.000 0.265 199 L C -0.891 176.134 176.870 0.258 0.000 1.012 199 L CA -0.364 54.548 54.840 0.120 0.000 0.820 199 L CB 1.847 43.958 42.059 0.087 0.000 1.334 199 L HN 0.636 nan 8.230 nan 0.000 0.427 200 F N 0.742 120.763 119.950 0.119 0.000 2.573 200 F HA 0.610 5.137 4.527 0.000 0.000 0.316 200 F C -0.687 175.226 175.800 0.188 0.000 1.148 200 F CA -0.455 57.653 58.000 0.180 0.000 0.940 200 F CB 1.986 41.099 39.000 0.190 0.000 1.214 200 F HN 0.318 nan 8.300 nan 0.000 0.448 201 S N 4.836 120.190 115.700 -0.577 0.000 2.474 201 S HA 0.222 4.692 4.470 0.000 0.000 0.321 201 S C 0.870 175.005 174.600 -0.774 0.000 1.080 201 S CA -0.393 57.532 58.200 -0.458 0.000 1.106 201 S CB 0.177 63.288 63.200 -0.149 0.000 0.984 201 S HN 0.897 nan 8.310 nan 0.000 0.464 202 H N 5.203 123.837 119.070 -0.727 0.000 2.267 202 H HA -0.118 4.438 4.556 0.000 0.000 0.291 202 H C 1.482 176.751 175.328 -0.097 0.000 1.094 202 H CA 2.860 58.696 56.048 -0.354 0.000 1.227 202 H CB 0.284 30.044 29.762 -0.003 0.000 1.351 202 H HN 0.682 nan 8.280 nan 0.000 0.483 203 R N -0.057 120.378 120.500 -0.109 0.000 2.487 203 R HA 0.093 4.434 4.340 0.000 0.000 0.237 203 R C -1.248 175.073 176.300 0.035 0.000 0.629 203 R CA -0.169 55.932 56.100 0.002 0.000 0.861 203 R CB -0.736 29.492 30.300 -0.121 0.000 1.381 203 R HN 0.132 nan 8.270 nan 0.000 0.558 204 E N 3.373 123.545 120.200 -0.045 0.000 2.156 204 E HA 0.472 4.822 4.350 0.000 0.000 0.279 204 E C -2.360 174.081 176.600 -0.264 0.000 0.965 204 E CA -2.192 54.144 56.400 -0.106 0.000 0.789 204 E CB 2.128 31.766 29.700 -0.104 0.000 1.098 204 E HN 0.170 nan 8.360 nan 0.000 0.397 205 P HA 0.198 nan 4.420 nan 0.000 0.273 205 P C -2.495 174.428 177.300 -0.629 0.000 1.250 205 P CA -1.381 60.971 63.100 -1.247 0.000 0.793 205 P CB -0.360 30.595 31.700 -1.242 0.000 1.011 206 P HA 0.101 nan 4.420 nan 0.000 0.268 206 P C 1.316 178.466 177.300 -0.249 0.000 1.208 206 P CA 0.080 63.010 63.100 -0.284 0.000 0.777 206 P CB 0.186 31.762 31.700 -0.207 0.000 0.875 207 L N 1.116 122.242 121.223 -0.162 0.000 2.129 207 L HA -0.240 4.100 4.340 0.000 0.000 0.212 207 L C 1.779 178.573 176.870 -0.127 0.000 1.087 207 L CA 1.694 56.457 54.840 -0.129 0.000 0.757 207 L CB -0.820 41.188 42.059 -0.085 0.000 0.896 207 L HN 0.412 nan 8.230 nan 0.000 0.434 208 E N 0.091 120.212 120.200 -0.130 0.000 2.396 208 E HA -0.138 4.212 4.350 0.000 0.000 0.200 208 E C 1.383 177.893 176.600 -0.150 0.000 1.023 208 E CA 0.872 57.201 56.400 -0.118 0.000 0.857 208 E CB -0.061 29.573 29.700 -0.111 0.000 0.775 208 E HN 0.482 nan 8.360 nan 0.000 0.525 209 L N -0.376 120.723 121.223 -0.207 0.000 3.122 209 L HA 0.225 4.565 4.340 0.000 0.000 0.274 209 L C 1.306 178.078 176.870 -0.163 0.000 1.222 209 L CA -0.158 54.549 54.840 -0.222 0.000 1.028 209 L CB 0.372 42.204 42.059 -0.379 0.000 1.386 209 L HN -0.055 nan 8.230 nan 0.000 0.578 210 K N 0.203 120.524 120.400 -0.131 0.000 2.097 210 K HA -0.092 4.229 4.320 0.000 0.000 0.205 210 K C 0.831 177.396 176.600 -0.058 0.000 1.050 210 K CA 1.088 57.317 56.287 -0.097 0.000 0.938 210 K CB 0.125 32.574 32.500 -0.084 0.000 0.718 210 K HN 0.269 nan 8.250 nan 0.000 0.442 211 D N 1.082 121.453 120.400 -0.047 0.000 2.355 211 D HA -0.048 4.592 4.640 0.000 0.000 0.218 211 D C 0.728 177.021 176.300 -0.011 0.000 1.004 211 D CA 0.581 54.567 54.000 -0.024 0.000 0.880 211 D CB 0.136 40.925 40.800 -0.019 0.000 0.911 211 D HN 0.322 nan 8.370 nan 0.000 0.528 212 T N -0.365 114.179 114.554 -0.017 0.000 2.849 212 T HA 0.087 4.437 4.350 0.000 0.000 0.284 212 T C 0.806 175.527 174.700 0.034 0.000 1.004 212 T CA -0.812 61.297 62.100 0.015 0.000 1.021 212 T CB 1.398 70.273 68.868 0.011 0.000 1.013 212 T HN -0.124 nan 8.240 nan 0.000 0.527 213 D N -0.023 120.417 120.400 0.067 0.000 2.395 213 D HA 0.164 4.804 4.640 0.000 0.000 0.250 213 D C 0.818 177.184 176.300 0.109 0.000 1.203 213 D CA -0.343 53.702 54.000 0.075 0.000 0.872 213 D CB -1.117 39.728 40.800 0.075 0.000 0.941 213 D HN 0.794 nan 8.370 nan 0.000 0.504 214 A N 0.341 123.230 122.820 0.114 0.000 2.531 214 A HA 0.427 4.747 4.320 0.000 0.000 0.236 214 A C 0.844 178.536 177.584 0.179 0.000 1.062 214 A CA 0.028 52.173 52.037 0.180 0.000 0.760 214 A CB 0.156 19.209 19.000 0.088 0.000 0.995 214 A HN 0.456 nan 8.150 nan 0.000 0.501 215 A N 1.332 124.307 122.820 0.259 0.000 2.425 215 A HA 0.519 4.839 4.320 0.000 0.000 0.242 215 A C -0.143 177.584 177.584 0.239 0.000 1.077 215 A CA -0.011 52.149 52.037 0.205 0.000 0.781 215 A CB 0.147 19.241 19.000 0.156 0.000 1.020 215 A HN 1.475 nan 8.150 nan 0.000 0.494 216 V N 1.555 121.555 119.914 0.144 0.000 2.555 216 V HA 0.666 4.786 4.120 0.000 0.000 0.283 216 V C 0.236 176.374 176.094 0.074 0.000 1.020 216 V CA 0.311 62.678 62.300 0.112 0.000 0.883 216 V CB 1.182 33.037 31.823 0.054 0.000 1.030 216 V HN 1.541 nan 8.190 nan 0.000 0.448 217 G N 1.815 110.659 108.800 0.073 0.000 2.732 217 G HA2 0.474 4.435 3.960 0.000 0.000 0.296 217 G HA3 0.474 4.435 3.960 0.000 0.000 0.296 217 G C -0.165 174.761 174.900 0.043 0.000 1.448 217 G CA -0.485 44.647 45.100 0.053 0.000 0.911 217 G HN 0.380 nan 8.290 nan 0.000 0.528 218 D N 0.813 121.234 120.400 0.036 0.000 2.200 218 D HA -0.170 4.471 4.640 0.000 0.000 0.192 218 D C 1.554 177.970 176.300 0.192 0.000 1.008 218 D CA 1.685 55.721 54.000 0.060 0.000 0.872 218 D CB 0.203 41.061 40.800 0.096 0.000 0.923 218 D HN 0.402 nan 8.370 nan 0.000 0.447 219 N N -0.589 118.236 118.700 0.208 0.000 2.314 219 N HA 0.110 4.850 4.740 0.000 0.000 0.200 219 N C -0.243 175.496 175.510 0.383 0.000 1.135 219 N CA -0.060 53.180 53.050 0.316 0.000 0.835 219 N CB 0.418 39.054 38.487 0.250 0.000 0.989 219 N HN 0.107 nan 8.380 nan 0.000 0.478 220 I N -0.310 120.426 120.570 0.277 0.000 2.566 220 I HA 0.547 4.717 4.170 0.000 0.000 0.303 220 I C 0.834 177.140 176.117 0.315 0.000 0.983 220 I CA -0.811 60.611 61.300 0.203 0.000 1.235 220 I CB 1.512 39.570 38.000 0.096 0.000 1.386 220 I HN -0.065 nan 8.210 nan 0.000 0.494 221 G N 3.863 112.795 108.800 0.221 0.000 2.753 221 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 221 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 221 G C -2.003 172.975 174.900 0.129 0.000 1.437 221 G CA -0.321 45.016 45.100 0.395 0.000 1.094 221 G HN 0.222 nan 8.290 nan 0.000 0.540 222 Y N 1.389 121.795 120.300 0.177 0.000 2.331 222 Y HA 0.594 5.144 4.550 0.000 0.000 0.338 222 Y C 0.103 176.181 175.900 0.297 0.000 0.976 222 Y CA -0.732 57.495 58.100 0.211 0.000 1.137 222 Y CB 1.753 40.259 38.460 0.077 0.000 1.172 222 Y HN 0.323 nan 8.280 nan 0.000 0.478 223 I N 2.692 123.585 120.570 0.538 0.000 2.441 223 I HA 0.464 4.634 4.170 0.000 0.000 0.295 223 I C -0.130 176.242 176.117 0.425 0.000 0.994 223 I CA -0.523 61.085 61.300 0.514 0.000 1.144 223 I CB 1.965 40.312 38.000 0.579 0.000 1.314 223 I HN 0.484 nan 8.210 nan 0.000 0.445 224 T N 5.696 120.414 114.554 0.272 0.000 2.840 224 T HA 0.532 4.882 4.350 0.000 0.000 0.287 224 T C -0.797 173.973 174.700 0.117 0.000 0.991 224 T CA -0.295 61.927 62.100 0.203 0.000 0.964 224 T CB 0.442 69.382 68.868 0.119 0.000 0.954 224 T HN 0.056 nan 8.240 nan 0.000 0.438 225 F N 2.325 122.276 119.950 0.002 0.000 2.427 225 F HA 0.504 5.031 4.527 0.000 0.000 0.346 225 F C 0.064 175.850 175.800 -0.023 0.000 1.120 225 F CA -0.900 57.078 58.000 -0.036 0.000 1.033 225 F CB 1.465 40.428 39.000 -0.061 0.000 1.126 225 F HN 0.212 nan 8.300 nan 0.000 0.462 226 V N 6.462 126.413 119.914 0.062 0.000 2.304 226 V HA 0.269 4.389 4.120 0.000 0.000 0.269 226 V C -0.018 176.040 176.094 -0.060 0.000 1.036 226 V CA -0.599 61.672 62.300 -0.048 0.000 0.840 226 V CB 0.529 32.295 31.823 -0.095 0.000 1.036 226 V HN 0.497 nan 8.190 nan 0.000 0.466 227 L N 5.316 126.508 121.223 -0.050 0.000 2.305 227 L HA 0.551 4.891 4.340 0.000 0.000 0.281 227 L C -0.365 176.427 176.870 -0.131 0.000 1.085 227 L CA -0.049 54.830 54.840 0.066 0.000 0.813 227 L CB 0.836 42.907 42.059 0.020 0.000 1.157 227 L HN 0.384 nan 8.230 nan 0.000 0.436 228 F N 2.700 122.796 119.950 0.244 0.000 2.450 228 F HA 0.389 4.916 4.527 0.000 0.000 0.328 228 F C -1.295 174.383 175.800 -0.204 0.000 1.068 228 F CA -1.802 56.168 58.000 -0.051 0.000 1.007 228 F CB 0.485 39.402 39.000 -0.137 0.000 1.251 228 F HN 0.307 nan 8.300 nan 0.000 0.492 229 P HA -0.253 nan 4.420 nan 0.000 0.218 229 P C 1.202 178.432 177.300 -0.116 0.000 1.154 229 P CA 2.315 65.381 63.100 -0.057 0.000 0.872 229 P CB -0.059 31.639 31.700 -0.003 0.000 0.790 230 R N -1.794 118.583 120.500 -0.205 0.000 2.293 230 R HA -0.143 4.197 4.340 0.000 0.000 0.219 230 R C 1.538 177.711 176.300 -0.212 0.000 1.091 230 R CA 1.491 57.445 56.100 -0.244 0.000 1.004 230 R CB -1.079 29.023 30.300 -0.329 0.000 0.865 230 R HN 0.368 nan 8.270 nan 0.000 0.469 231 H N 0.082 119.139 119.070 -0.021 0.000 2.615 231 H HA 0.105 4.661 4.556 0.000 0.000 0.275 231 H C 1.500 176.715 175.328 -0.189 0.000 0.981 231 H CA 1.394 57.405 56.048 -0.061 0.000 1.252 231 H CB 0.424 30.163 29.762 -0.039 0.000 1.447 231 H HN 0.413 nan 8.280 nan 0.000 0.498 232 T N -0.122 114.283 114.554 -0.248 0.000 3.107 232 T HA 0.000 4.350 4.350 0.000 0.000 0.249 232 T C 0.720 175.341 174.700 -0.132 0.000 1.096 232 T CA -0.406 61.326 62.100 -0.612 0.000 1.012 232 T CB -0.581 67.699 68.868 -0.980 0.000 0.977 232 T HN 0.301 nan 8.240 nan 0.000 0.527 233 N N 1.105 119.788 118.700 -0.028 0.000 2.483 233 N HA 0.480 5.220 4.740 0.000 0.000 0.269 233 N C 1.343 176.910 175.510 0.095 0.000 1.209 233 N CA -0.095 52.982 53.050 0.045 0.000 0.969 233 N CB 0.710 39.209 38.487 0.020 0.000 1.173 233 N HN 0.013 nan 8.380 nan 0.000 0.475 234 A N 0.317 123.198 122.820 0.100 0.000 2.255 234 A HA -0.185 4.135 4.320 0.000 0.000 0.218 234 A C 2.059 179.693 177.584 0.084 0.000 1.175 234 A CA 1.666 53.764 52.037 0.102 0.000 0.682 234 A CB -1.024 18.025 19.000 0.083 0.000 0.784 234 A HN 0.724 nan 8.150 nan 0.000 0.482 235 S N -2.073 113.670 115.700 0.071 0.000 2.475 235 S HA 0.359 4.829 4.470 0.000 0.000 0.224 235 S C 1.830 176.472 174.600 0.070 0.000 1.042 235 S CA 0.896 59.132 58.200 0.060 0.000 0.935 235 S CB -0.075 63.151 63.200 0.043 0.000 0.801 235 S HN 0.756 nan 8.310 nan 0.000 0.509 236 A N 1.000 123.869 122.820 0.083 0.000 2.085 236 A HA 0.354 4.674 4.320 0.000 0.000 0.208 236 A C 1.815 179.480 177.584 0.135 0.000 1.191 236 A CA 0.150 52.246 52.037 0.098 0.000 0.799 236 A CB -0.329 18.733 19.000 0.103 0.000 0.877 236 A HN 0.424 nan 8.150 nan 0.000 0.473 237 R N 0.632 121.241 120.500 0.181 0.000 2.234 237 R HA -0.268 4.072 4.340 0.000 0.000 0.241 237 R C 1.628 178.050 176.300 0.203 0.000 1.115 237 R CA 2.428 58.704 56.100 0.293 0.000 0.913 237 R CB -0.565 29.908 30.300 0.289 0.000 0.911 237 R HN 0.501 nan 8.270 nan 0.000 0.430 238 D N -0.580 119.898 120.400 0.130 0.000 2.103 238 D HA -0.191 4.449 4.640 0.000 0.000 0.190 238 D C 1.623 177.966 176.300 0.071 0.000 0.997 238 D CA 1.613 55.666 54.000 0.087 0.000 0.833 238 D CB -0.690 40.156 40.800 0.076 0.000 0.961 238 D HN 0.244 nan 8.370 nan 0.000 0.447 239 N N -0.152 118.592 118.700 0.073 0.000 2.069 239 N HA -0.138 4.602 4.740 0.000 0.000 0.191 239 N C 1.640 177.174 175.510 0.040 0.000 1.031 239 N CA 2.081 55.164 53.050 0.056 0.000 0.852 239 N CB -0.238 38.283 38.487 0.055 0.000 1.018 239 N HN -0.008 nan 8.380 nan 0.000 0.423 240 T N 0.603 115.196 114.554 0.065 0.000 2.699 240 T HA -0.110 4.240 4.350 0.000 0.000 0.268 240 T C 1.867 176.548 174.700 -0.032 0.000 1.036 240 T CA 1.367 63.492 62.100 0.043 0.000 1.147 240 T CB -0.309 68.638 68.868 0.131 0.000 0.862 240 T HN 0.247 nan 8.240 nan 0.000 0.446 241 I N 1.490 122.046 120.570 -0.024 0.000 2.226 241 I HA -0.195 3.975 4.170 0.000 0.000 0.245 241 I C 2.371 178.445 176.117 -0.071 0.000 1.100 241 I CA 0.978 62.161 61.300 -0.195 0.000 1.374 241 I CB -0.423 37.504 38.000 -0.122 0.000 1.057 241 I HN 0.220 nan 8.210 nan 0.000 0.413 242 N N 0.895 119.609 118.700 0.024 0.000 2.205 242 N HA -0.148 4.592 4.740 0.000 0.000 0.186 242 N C 1.861 177.429 175.510 0.096 0.000 1.015 242 N CA 1.346 54.480 53.050 0.140 0.000 0.862 242 N CB -0.219 38.319 38.487 0.086 0.000 0.986 242 N HN 0.381 nan 8.380 nan 0.000 0.429 243 L N -0.163 121.038 121.223 -0.037 0.000 2.062 243 L HA 0.010 4.350 4.340 0.000 0.000 0.202 243 L C 2.236 178.965 176.870 -0.236 0.000 1.079 243 L CA 0.184 54.937 54.840 -0.146 0.000 0.755 243 L CB -0.491 41.489 42.059 -0.132 0.000 0.913 243 L HN -0.027 nan 8.230 nan 0.000 0.445 244 I N 0.470 120.876 120.570 -0.274 0.000 2.143 244 I HA -0.393 3.777 4.170 0.000 0.000 0.245 244 I C 2.743 178.736 176.117 -0.207 0.000 1.068 244 I CA 2.024 63.106 61.300 -0.363 0.000 1.326 244 I CB -0.590 37.133 38.000 -0.462 0.000 1.028 244 I HN 0.458 nan 8.210 nan 0.000 0.412 245 H N -0.692 118.183 119.070 -0.325 0.000 2.561 245 H HA -0.014 4.542 4.556 0.000 0.000 0.278 245 H C 1.488 176.621 175.328 -0.325 0.000 1.014 245 H CA 1.552 57.448 56.048 -0.254 0.000 1.211 245 H CB -0.864 28.717 29.762 -0.301 0.000 1.365 245 H HN 0.523 nan 8.280 nan 0.000 0.594 246 T N -3.521 110.571 114.554 -0.769 0.000 3.054 246 T HA 0.035 4.386 4.350 0.000 0.000 0.255 246 T C 1.490 175.914 174.700 -0.460 0.000 1.035 246 T CA -0.382 61.302 62.100 -0.694 0.000 0.941 246 T CB -0.740 67.767 68.868 -0.603 0.000 1.026 246 T HN 0.196 nan 8.240 nan 0.000 0.533 247 F N 3.363 122.969 119.950 -0.573 0.000 2.026 247 F HA -0.022 4.505 4.527 0.000 0.000 0.296 247 F C 2.586 178.101 175.800 -0.475 0.000 1.133 247 F CA 1.446 59.120 58.000 -0.543 0.000 1.188 247 F CB -0.281 38.238 39.000 -0.801 0.000 0.968 247 F HN 0.015 nan 8.300 nan 0.000 0.476 248 R N 0.866 120.800 120.500 -0.944 0.000 2.119 248 R HA -0.218 4.122 4.340 0.000 0.000 0.246 248 R C 1.775 177.777 176.300 -0.498 0.000 1.146 248 R CA 2.389 58.026 56.100 -0.772 0.000 0.962 248 R CB -1.273 28.663 30.300 -0.606 0.000 0.863 248 R HN 0.411 nan 8.270 nan 0.000 0.442 249 D N -0.901 119.198 120.400 -0.501 0.000 2.149 249 D HA -0.146 4.494 4.640 0.000 0.000 0.201 249 D C 1.687 177.777 176.300 -0.351 0.000 0.972 249 D CA 0.829 54.553 54.000 -0.460 0.000 0.835 249 D CB -0.473 39.920 40.800 -0.678 0.000 0.966 249 D HN 0.261 nan 8.370 nan 0.000 0.476 250 Y N 1.616 121.629 120.300 -0.477 0.000 2.097 250 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 250 Y C 2.227 177.989 175.900 -0.231 0.000 1.152 250 Y CA 1.250 59.189 58.100 -0.268 0.000 1.136 250 Y CB -0.542 37.796 38.460 -0.202 0.000 0.975 250 Y HN -0.081 nan 8.280 nan 0.000 0.498 251 L N -0.082 120.878 121.223 -0.438 0.000 1.989 251 L HA -0.292 4.048 4.340 0.000 0.000 0.211 251 L C 2.524 179.085 176.870 -0.515 0.000 1.071 251 L CA 2.288 56.789 54.840 -0.565 0.000 0.749 251 L CB -1.113 40.504 42.059 -0.738 0.000 0.890 251 L HN 0.356 nan 8.230 nan 0.000 0.431 252 H N -2.188 116.657 119.070 -0.376 0.000 2.423 252 H HA -0.192 4.364 4.556 0.000 0.000 0.297 252 H C 2.062 177.234 175.328 -0.260 0.000 1.075 252 H CA 1.865 57.756 56.048 -0.261 0.000 1.342 252 H CB -0.258 29.370 29.762 -0.223 0.000 1.395 252 H HN 0.514 nan 8.280 nan 0.000 0.530 253 Y N 1.584 121.684 120.300 -0.334 0.000 2.224 253 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 253 Y C 2.252 177.838 175.900 -0.523 0.000 1.146 253 Y CA 1.483 59.330 58.100 -0.423 0.000 1.182 253 Y CB -0.456 37.683 38.460 -0.535 0.000 0.983 253 Y HN 0.212 nan 8.280 nan 0.000 0.524 254 H N -0.473 118.199 119.070 -0.664 0.000 2.535 254 H HA 0.075 4.632 4.556 0.000 0.000 0.273 254 H C 2.321 177.272 175.328 -0.628 0.000 0.983 254 H CA 1.322 56.894 56.048 -0.794 0.000 1.238 254 H CB 0.149 29.339 29.762 -0.954 0.000 1.412 254 H HN 0.422 nan 8.280 nan 0.000 0.562 255 I N 0.583 120.876 120.570 -0.460 0.000 2.286 255 I HA -0.214 3.956 4.170 0.000 0.000 0.245 255 I C 2.183 178.221 176.117 -0.132 0.000 1.104 255 I CA 1.062 62.220 61.300 -0.235 0.000 1.397 255 I CB -0.033 37.867 38.000 -0.166 0.000 1.072 255 I HN 0.105 nan 8.210 nan 0.000 0.417 256 K N 0.204 120.505 120.400 -0.164 0.000 2.057 256 K HA -0.122 4.198 4.320 0.000 0.000 0.206 256 K C 2.210 178.720 176.600 -0.149 0.000 1.050 256 K CA 1.407 57.622 56.287 -0.119 0.000 0.935 256 K CB -0.300 32.152 32.500 -0.080 0.000 0.715 256 K HN 0.333 nan 8.250 nan 0.000 0.439 257 C N 0.834 119.973 119.300 -0.269 0.000 2.419 257 C HA -0.061 4.399 4.460 0.000 0.000 0.281 257 C C 2.799 177.752 174.990 -0.063 0.000 1.336 257 C CA 0.802 59.687 59.018 -0.222 0.000 1.770 257 C CB -0.743 26.736 27.740 -0.436 0.000 1.929 257 C HN 0.443 nan 8.230 nan 0.000 0.509 258 S N 0.579 116.264 115.700 -0.024 0.000 2.355 258 S HA -0.150 4.320 4.470 0.000 0.000 0.222 258 S C 1.891 176.504 174.600 0.022 0.000 1.031 258 S CA 1.189 59.436 58.200 0.078 0.000 0.993 258 S CB -0.199 63.087 63.200 0.144 0.000 0.859 258 S HN 0.664 nan 8.310 nan 0.000 0.453 259 K N 1.438 121.793 120.400 -0.075 0.000 2.097 259 K HA -0.018 4.302 4.320 0.000 0.000 0.206 259 K C 2.362 178.751 176.600 -0.351 0.000 1.049 259 K CA 1.131 57.282 56.287 -0.227 0.000 0.933 259 K CB -0.312 32.055 32.500 -0.222 0.000 0.717 259 K HN 0.337 nan 8.250 nan 0.000 0.442 260 A N 0.904 123.637 122.820 -0.145 0.000 1.902 260 A HA -0.209 4.111 4.320 0.000 0.000 0.217 260 A C 2.080 179.681 177.584 0.028 0.000 1.181 260 A CA 1.302 53.325 52.037 -0.024 0.000 0.623 260 A CB -0.708 18.311 19.000 0.032 0.000 0.818 260 A HN 0.401 nan 8.150 nan 0.000 0.443 261 Y N 0.600 120.867 120.300 -0.055 0.000 2.163 261 Y HA -0.168 4.382 4.550 0.000 0.000 0.288 261 Y C 2.040 177.927 175.900 -0.022 0.000 1.136 261 Y CA 1.269 59.353 58.100 -0.026 0.000 1.147 261 Y CB -0.199 38.241 38.460 -0.033 0.000 0.987 261 Y HN 0.220 nan 8.280 nan 0.000 0.509 262 I N 0.403 120.839 120.570 -0.224 0.000 2.194 262 I HA -0.390 3.780 4.170 0.000 0.000 0.246 262 I C 2.347 178.354 176.117 -0.183 0.000 1.093 262 I CA 1.942 63.091 61.300 -0.252 0.000 1.355 262 I CB -1.606 36.306 38.000 -0.148 0.000 1.046 262 I HN 0.447 nan 8.210 nan 0.000 0.413 263 H N 0.330 119.310 119.070 -0.151 0.000 2.290 263 H HA -0.173 4.383 4.556 0.000 0.000 0.298 263 H C 2.324 177.560 175.328 -0.153 0.000 1.087 263 H CA 2.053 58.033 56.048 -0.114 0.000 1.291 263 H CB 0.008 29.734 29.762 -0.060 0.000 1.369 263 H HN 0.453 nan 8.280 nan 0.000 0.492 264 T N -0.647 113.870 114.554 -0.062 0.000 2.881 264 T HA -0.138 4.212 4.350 0.000 0.000 0.270 264 T C 1.959 176.544 174.700 -0.192 0.000 1.068 264 T CA 0.941 62.974 62.100 -0.112 0.000 1.131 264 T CB -0.079 68.735 68.868 -0.091 0.000 0.871 264 T HN 0.276 nan 8.240 nan 0.000 0.479 265 R N 0.312 120.615 120.500 -0.328 0.000 2.075 265 R HA 0.160 4.500 4.340 0.000 0.000 0.232 265 R C 2.723 178.923 176.300 -0.166 0.000 1.126 265 R CA 1.584 57.514 56.100 -0.283 0.000 0.963 265 R CB -0.375 29.709 30.300 -0.361 0.000 0.858 265 R HN 0.470 nan 8.270 nan 0.000 0.435 266 M N -0.228 119.302 119.600 -0.116 0.000 2.229 266 M HA -0.133 4.347 4.480 0.000 0.000 0.264 266 M C 2.139 178.397 176.300 -0.071 0.000 1.063 266 M CA 1.532 56.792 55.300 -0.067 0.000 1.114 266 M CB -0.233 32.366 32.600 -0.000 0.000 1.387 266 M HN 0.084 nan 8.290 nan 0.000 0.420 267 R N 0.441 120.898 120.500 -0.072 0.000 2.066 267 R HA -0.065 4.275 4.340 0.000 0.000 0.232 267 R C 2.450 178.704 176.300 -0.077 0.000 1.131 267 R CA 1.567 57.629 56.100 -0.064 0.000 0.955 267 R CB -0.612 29.654 30.300 -0.057 0.000 0.851 267 R HN 0.364 nan 8.270 nan 0.000 0.432 268 A N 1.481 124.244 122.820 -0.095 0.000 1.877 268 A HA -0.223 4.097 4.320 0.000 0.000 0.216 268 A C 2.094 179.582 177.584 -0.161 0.000 1.186 268 A CA 1.637 53.610 52.037 -0.106 0.000 0.620 268 A CB -0.301 18.638 19.000 -0.102 0.000 0.822 268 A HN 0.083 nan 8.150 nan 0.000 0.443 269 K N -0.624 119.650 120.400 -0.210 0.000 2.097 269 K HA -0.055 4.265 4.320 0.000 0.000 0.205 269 K C 1.982 178.318 176.600 -0.441 0.000 1.050 269 K CA 2.050 58.105 56.287 -0.386 0.000 0.938 269 K CB -0.686 31.587 32.500 -0.379 0.000 0.718 269 K HN 0.427 nan 8.250 nan 0.000 0.442 270 T N -0.504 113.946 114.554 -0.173 0.000 2.821 270 T HA -0.103 4.247 4.350 0.000 0.000 0.267 270 T C 1.864 176.573 174.700 0.015 0.000 1.046 270 T CA 1.442 63.544 62.100 0.003 0.000 1.139 270 T CB -0.363 68.528 68.868 0.039 0.000 0.871 270 T HN 0.289 nan 8.240 nan 0.000 0.454 271 S N 0.864 116.538 115.700 -0.043 0.000 2.368 271 S HA -0.163 4.307 4.470 0.000 0.000 0.225 271 S C 1.717 176.309 174.600 -0.014 0.000 1.030 271 S CA 1.360 59.547 58.200 -0.021 0.000 0.999 271 S CB -0.493 62.684 63.200 -0.037 0.000 0.844 271 S HN 0.380 nan 8.310 nan 0.000 0.459 272 D N 0.824 121.178 120.400 -0.076 0.000 2.078 272 D HA -0.080 4.560 4.640 0.000 0.000 0.193 272 D C 1.763 178.106 176.300 0.072 0.000 0.990 272 D CA 1.247 55.213 54.000 -0.057 0.000 0.827 272 D CB -0.814 39.884 40.800 -0.170 0.000 0.975 272 D HN 0.516 nan 8.370 nan 0.000 0.451 273 F N 0.826 120.770 119.950 -0.010 0.000 2.111 273 F HA -0.238 4.289 4.527 0.000 0.000 0.300 273 F C 2.476 178.270 175.800 -0.009 0.000 1.088 273 F CA 0.371 58.366 58.000 -0.009 0.000 1.243 273 F CB -0.178 38.816 39.000 -0.011 0.000 0.996 273 F HN -0.036 nan 8.300 nan 0.000 0.483 274 L N -0.323 121.016 121.223 0.195 0.000 2.201 274 L HA -0.209 4.131 4.340 0.000 0.000 0.212 274 L C 2.271 179.183 176.870 0.069 0.000 1.105 274 L CA 1.255 56.155 54.840 0.101 0.000 0.775 274 L CB -0.513 41.587 42.059 0.067 0.000 0.913 274 L HN 0.153 nan 8.230 nan 0.000 0.440 275 K N -0.356 120.085 120.400 0.068 0.000 2.007 275 K HA -0.096 4.224 4.320 0.000 0.000 0.206 275 K C 2.075 178.704 176.600 0.049 0.000 1.047 275 K CA 0.992 57.306 56.287 0.045 0.000 0.937 275 K CB -0.224 32.295 32.500 0.032 0.000 0.718 275 K HN 0.048 nan 8.250 nan 0.000 0.438 276 V N 2.493 122.452 119.914 0.074 0.000 2.282 276 V HA -0.269 3.851 4.120 0.000 0.000 0.249 276 V C 2.288 178.408 176.094 0.043 0.000 1.057 276 V CA 1.588 63.928 62.300 0.066 0.000 1.032 276 V CB -0.412 31.475 31.823 0.106 0.000 0.645 276 V HN 0.374 nan 8.190 nan 0.000 0.447 277 L N 0.146 121.396 121.223 0.045 0.000 2.191 277 L HA -0.157 4.183 4.340 0.000 0.000 0.212 277 L C 2.104 178.982 176.870 0.013 0.000 1.103 277 L CA 1.661 56.511 54.840 0.016 0.000 0.769 277 L CB -0.393 41.672 42.059 0.010 0.000 0.908 277 L HN 0.494 nan 8.230 nan 0.000 0.438 278 N N -0.433 118.279 118.700 0.020 0.000 2.373 278 N HA -0.005 4.735 4.740 0.000 0.000 0.181 278 N C 1.395 176.912 175.510 0.012 0.000 1.082 278 N CA 0.194 53.253 53.050 0.014 0.000 0.885 278 N CB 0.193 38.689 38.487 0.015 0.000 0.977 278 N HN 0.329 nan 8.380 nan 0.000 0.462 279 R N 0.619 121.128 120.500 0.015 0.000 2.323 279 R HA 0.164 4.504 4.340 0.000 0.000 0.198 279 R C 1.394 177.699 176.300 0.008 0.000 0.988 279 R CA 0.132 56.240 56.100 0.012 0.000 1.041 279 R CB 0.118 30.427 30.300 0.015 0.000 0.926 279 R HN 0.082 nan 8.270 nan 0.000 0.476 280 A N 1.182 124.006 122.820 0.007 0.000 2.208 280 A HA 0.009 4.329 4.320 0.000 0.000 0.209 280 A C 0.530 178.115 177.584 0.001 0.000 1.161 280 A CA 0.164 52.202 52.037 0.003 0.000 0.782 280 A CB 0.054 19.053 19.000 -0.001 0.000 0.816 280 A HN 0.130 nan 8.150 nan 0.000 0.477 281 R N -0.284 120.217 120.500 0.002 0.000 2.457 281 R HA 0.342 4.682 4.340 0.000 0.000 0.284 281 R C -2.297 174.004 176.300 0.002 0.000 1.024 281 R CA -1.841 54.260 56.100 0.001 0.000 1.025 281 R CB -0.033 30.268 30.300 0.002 0.000 1.063 281 R HN -0.090 nan 8.270 nan 0.000 0.493 282 P HA -0.004 nan 4.420 nan 0.000 0.269 282 P C -1.173 176.127 177.300 0.001 0.000 1.376 282 P CA 0.646 63.746 63.100 0.001 0.000 0.775 282 P CB -0.052 31.648 31.700 0.000 0.000 1.345 283 D N 0.000 120.401 120.400 0.002 0.000 6.856 283 D HA 0.000 4.640 4.640 0.000 0.000 0.175 283 D CA 0.000 54.001 54.000 0.002 0.000 0.868 283 D CB 0.000 40.801 40.800 0.002 0.000 0.688 283 D HN 0.000 nan 8.370 nan 0.000 0.683