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 3dxk_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 RP 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 0.000 176.421 176.300 0.202 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 I N 3.178 123.881 120.570 0.220 0.000 3.300 2 I HA 0.206 4.376 4.170 -0.000 0.000 0.279 2 I C 0.045 176.457 176.117 0.492 0.000 1.172 2 I CA 0.126 61.656 61.300 0.383 0.000 1.431 2 I CB 0.469 38.639 38.000 0.284 0.000 1.240 2 I HN 0.514 nan 8.210 nan 0.000 0.453 3 L N 2.505 123.915 121.223 0.312 0.000 2.307 3 L HA 0.371 4.711 4.340 -0.000 0.000 0.282 3 L C -0.382 176.528 176.870 0.067 0.000 1.051 3 L CA -0.572 54.435 54.840 0.279 0.000 0.804 3 L CB 1.510 43.643 42.059 0.124 0.000 1.197 3 L HN 0.079 nan 8.230 nan 0.000 0.431 4 L N 2.988 124.202 121.223 -0.013 0.000 2.453 4 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 4 L C 0.630 177.469 176.870 -0.050 0.000 1.182 4 L CA -0.065 54.675 54.840 -0.167 0.000 0.858 4 L CB 0.316 42.210 42.059 -0.275 0.000 1.120 4 L HN 0.606 nan 8.230 nan 0.000 0.474 5 E N 1.689 121.882 120.200 -0.013 0.000 2.392 5 E HA 0.046 4.396 4.350 -0.000 0.000 0.259 5 E C 0.498 177.137 176.600 0.066 0.000 1.108 5 E CA -0.502 55.918 56.400 0.033 0.000 0.916 5 E CB 1.389 31.113 29.700 0.040 0.000 0.989 5 E HN 0.375 nan 8.360 nan 0.000 0.432 6 V N 1.275 121.239 119.914 0.082 0.000 2.825 6 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 6 V C 0.392 176.557 176.094 0.119 0.000 1.068 6 V CA 0.675 63.052 62.300 0.129 0.000 1.088 6 V CB -0.243 31.674 31.823 0.157 0.000 0.733 6 V HN 0.522 nan 8.190 nan 0.000 0.468 7 N N 1.492 120.231 118.700 0.064 0.000 2.445 7 N HA 0.132 4.872 4.740 -0.000 0.000 0.264 7 N C -0.196 175.328 175.510 0.024 0.000 1.227 7 N CA -0.074 52.987 53.050 0.018 0.000 0.963 7 N CB 0.123 38.586 38.487 -0.041 0.000 1.188 7 N HN 0.185 nan 8.380 nan 0.000 0.491 8 N N 0.971 119.666 118.700 -0.009 0.000 2.457 8 N HA 0.153 4.893 4.740 -0.000 0.000 0.250 8 N C 0.410 175.857 175.510 -0.105 0.000 0.982 8 N CA -0.180 52.847 53.050 -0.039 0.000 0.941 8 N CB 0.791 39.243 38.487 -0.058 0.000 1.120 8 N HN 0.364 nan 8.380 nan 0.000 0.505 9 R N 2.861 123.302 120.500 -0.099 0.000 2.096 9 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 9 R C 1.816 177.989 176.300 -0.213 0.000 1.127 9 R CA 1.289 57.312 56.100 -0.128 0.000 0.968 9 R CB 0.104 30.347 30.300 -0.095 0.000 0.861 9 R HN 0.647 nan 8.270 nan 0.000 0.440 10 I N 0.279 120.670 120.570 -0.298 0.000 2.252 10 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 10 I C 2.131 177.940 176.117 -0.513 0.000 1.102 10 I CA 1.311 62.308 61.300 -0.504 0.000 1.385 10 I CB -0.234 37.231 38.000 -0.891 0.000 1.064 10 I HN 0.152 nan 8.210 nan 0.000 0.414 11 I N 0.717 121.039 120.570 -0.413 0.000 2.142 11 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 11 I C 2.528 178.464 176.117 -0.303 0.000 1.078 11 I CA 1.620 62.731 61.300 -0.315 0.000 1.343 11 I CB -0.404 37.452 38.000 -0.240 0.000 1.046 11 I HN 0.245 nan 8.210 nan 0.000 0.405 12 E N 0.547 120.600 120.200 -0.246 0.000 2.058 12 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 12 E C 2.122 178.578 176.600 -0.241 0.000 0.997 12 E CA 1.444 57.713 56.400 -0.219 0.000 0.801 12 E CB -0.123 29.495 29.700 -0.136 0.000 0.746 12 E HN 0.508 nan 8.360 nan 0.000 0.450 13 E N -0.053 120.011 120.200 -0.226 0.000 2.106 13 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 13 E C 2.122 178.570 176.600 -0.254 0.000 0.984 13 E CA 1.409 57.683 56.400 -0.211 0.000 0.806 13 E CB 0.060 29.651 29.700 -0.182 0.000 0.750 13 E HN 0.146 nan 8.360 nan 0.000 0.458 14 T N 1.281 115.653 114.554 -0.303 0.000 2.746 14 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 14 T C 1.884 176.360 174.700 -0.373 0.000 1.039 14 T CA 0.766 62.682 62.100 -0.306 0.000 1.142 14 T CB -0.129 68.545 68.868 -0.322 0.000 0.866 14 T HN 0.085 nan 8.240 nan 0.000 0.444 15 L N 0.691 121.613 121.223 -0.502 0.000 2.005 15 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 15 L C 3.122 179.449 176.870 -0.904 0.000 1.072 15 L CA 1.264 55.580 54.840 -0.874 0.000 0.744 15 L CB -0.777 40.653 42.059 -1.048 0.000 0.895 15 L HN 0.244 nan 8.230 nan 0.000 0.433 16 A N 0.045 122.545 122.820 -0.533 0.000 1.917 16 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 16 A C 2.200 179.682 177.584 -0.170 0.000 1.182 16 A CA 2.018 53.892 52.037 -0.271 0.000 0.633 16 A CB -0.796 18.107 19.000 -0.161 0.000 0.819 16 A HN 0.364 nan 8.150 nan 0.000 0.448 17 L N -1.206 119.904 121.223 -0.188 0.000 2.201 17 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 17 L C 1.958 178.777 176.870 -0.084 0.000 1.105 17 L CA 1.798 56.569 54.840 -0.115 0.000 0.775 17 L CB -0.213 41.774 42.059 -0.120 0.000 0.913 17 L HN 0.125 nan 8.230 nan 0.000 0.440 18 K N -1.303 119.014 120.400 -0.139 0.000 2.211 18 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 18 K C 1.978 178.677 176.600 0.164 0.000 1.052 18 K CA 0.758 57.023 56.287 -0.036 0.000 0.973 18 K CB -0.241 32.203 32.500 -0.094 0.000 0.766 18 K HN 0.234 nan 8.250 nan 0.000 0.466 19 F N 1.717 121.628 119.950 -0.065 0.000 2.206 19 F HA -0.025 4.502 4.527 0.000 0.000 0.298 19 F C 2.400 178.180 175.800 -0.033 0.000 1.090 19 F CA 0.608 58.579 58.000 -0.049 0.000 1.323 19 F CB -0.758 38.200 39.000 -0.070 0.000 1.028 19 F HN 0.217 nan 8.300 nan 0.000 0.492 20 E N 0.199 120.493 120.200 0.156 0.000 2.072 20 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 20 E C 1.907 178.539 176.600 0.054 0.000 0.985 20 E CA 1.161 57.607 56.400 0.077 0.000 0.801 20 E CB -0.062 29.658 29.700 0.035 0.000 0.750 20 E HN 0.174 nan 8.360 nan 0.000 0.452 21 N N 0.289 119.018 118.700 0.049 0.000 2.309 21 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 21 N C 1.569 177.105 175.510 0.042 0.000 1.018 21 N CA 1.094 54.164 53.050 0.034 0.000 0.876 21 N CB -0.094 38.405 38.487 0.021 0.000 0.972 21 N HN 0.266 nan 8.380 nan 0.000 0.434 22 A N 0.893 123.753 122.820 0.067 0.000 1.897 22 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 22 A C 2.351 179.953 177.584 0.031 0.000 1.181 22 A CA 1.552 53.621 52.037 0.055 0.000 0.620 22 A CB -0.568 18.478 19.000 0.077 0.000 0.821 22 A HN 0.281 nan 8.150 nan 0.000 0.443 23 A N 0.005 122.844 122.820 0.032 0.000 1.898 23 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 23 A C 2.489 180.081 177.584 0.014 0.000 1.181 23 A CA 1.913 53.959 52.037 0.015 0.000 0.620 23 A CB -1.010 18.000 19.000 0.016 0.000 0.819 23 A HN 1.031 nan 8.150 nan 0.000 0.442 24 A N -1.864 120.966 122.820 0.018 0.000 1.940 24 A HA 0.258 4.578 4.320 -0.000 0.000 0.219 24 A C 2.113 179.703 177.584 0.010 0.000 1.176 24 A CA 2.150 54.195 52.037 0.012 0.000 0.631 24 A CB -0.862 18.145 19.000 0.012 0.000 0.814 24 A HN 1.913 nan 8.150 nan 0.000 0.446 25 G N -2.316 106.492 108.800 0.012 0.000 2.205 25 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.180 25 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.180 25 G C -0.015 174.892 174.900 0.010 0.000 1.004 25 G CA 0.033 45.139 45.100 0.010 0.000 0.670 25 G HN 0.461 nan 8.290 nan 0.000 0.496 26 N N 0.991 119.698 118.700 0.011 0.000 2.340 26 N HA 0.227 4.967 4.740 -0.000 0.000 0.236 26 N C 0.245 175.762 175.510 0.012 0.000 1.296 26 N CA 0.324 53.380 53.050 0.010 0.000 0.896 26 N CB 0.383 38.875 38.487 0.009 0.000 1.127 26 N HN 0.132 nan 8.380 nan 0.000 0.442 27 K N 2.361 122.766 120.400 0.009 0.000 2.312 27 K HA 0.243 4.563 4.320 -0.000 0.000 0.287 27 K C -1.999 174.607 176.600 0.010 0.000 1.062 27 K CA -1.360 54.933 56.287 0.010 0.000 0.934 27 K CB 0.276 32.780 32.500 0.007 0.000 1.027 27 K HN 0.441 nan 8.250 nan 0.000 0.478 28 P HA -0.009 nan 4.420 nan 0.000 0.262 28 P C -0.308 176.996 177.300 0.007 0.000 1.182 28 P CA 0.221 63.330 63.100 0.015 0.000 0.761 28 P CB 0.786 32.500 31.700 0.024 0.000 0.795 29 E N 1.248 121.448 120.200 0.001 0.000 2.319 29 E HA 0.428 4.778 4.350 -0.000 0.000 0.268 29 E C 0.261 176.856 176.600 -0.009 0.000 1.050 29 E CA -0.647 55.749 56.400 -0.006 0.000 0.878 29 E CB 1.668 31.360 29.700 -0.013 0.000 1.066 29 E HN 0.535 nan 8.360 nan 0.000 0.406 30 A N 1.502 124.317 122.820 -0.009 0.000 2.346 30 A HA 0.381 4.701 4.320 -0.000 0.000 0.252 30 A C -0.325 177.246 177.584 -0.022 0.000 1.089 30 A CA -0.375 51.655 52.037 -0.011 0.000 0.797 30 A CB 0.841 19.837 19.000 -0.005 0.000 1.047 30 A HN 0.307 nan 8.150 nan 0.000 0.494 31 V N 0.378 120.274 119.914 -0.029 0.000 2.808 31 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 31 V C -1.540 174.529 176.094 -0.042 0.000 1.099 31 V CA -0.350 61.924 62.300 -0.044 0.000 0.920 31 V CB 2.048 33.832 31.823 -0.066 0.000 1.014 31 V HN 1.096 nan 8.190 nan 0.000 0.425 32 E N 4.469 124.656 120.200 -0.023 0.000 2.361 32 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 32 E C -2.022 174.612 176.600 0.056 0.000 0.911 32 E CA -0.230 56.179 56.400 0.014 0.000 0.818 32 E CB 1.831 31.562 29.700 0.052 0.000 1.332 32 E HN 0.579 nan 8.360 nan 0.000 0.402 33 V N 3.047 123.016 119.914 0.091 0.000 2.686 33 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 33 V C -0.381 175.964 176.094 0.420 0.000 1.065 33 V CA -0.815 61.599 62.300 0.191 0.000 0.894 33 V CB 2.277 34.146 31.823 0.077 0.000 1.004 33 V HN 0.665 nan 8.190 nan 0.000 0.424 34 T N 5.878 120.670 114.554 0.397 0.000 2.809 34 T HA 0.812 5.162 4.350 -0.000 0.000 0.284 34 T C -0.763 174.197 174.700 0.433 0.000 0.992 34 T CA -0.205 62.109 62.100 0.357 0.000 0.957 34 T CB 0.536 69.516 68.868 0.186 0.000 0.942 34 T HN 0.593 nan 8.240 nan 0.000 0.439 35 F N 0.858 120.883 119.950 0.124 0.000 2.754 35 F HA 0.960 5.487 4.527 0.000 0.000 0.320 35 F C -0.408 175.501 175.800 0.182 0.000 1.156 35 F CA -1.634 56.431 58.000 0.108 0.000 0.950 35 F CB 0.781 39.812 39.000 0.052 0.000 1.388 35 F HN 0.604 nan 8.300 nan 0.000 0.485 36 A N -0.248 122.705 122.820 0.221 0.000 2.470 36 A HA 0.802 5.122 4.320 -0.000 0.000 0.271 36 A C -1.785 175.878 177.584 0.130 0.000 1.269 36 A CA -0.455 51.629 52.037 0.078 0.000 0.828 36 A CB 1.654 20.665 19.000 0.018 0.000 1.374 36 A HN 0.843 nan 8.150 nan 0.000 0.454 37 D N -1.868 118.510 120.400 -0.037 0.000 2.626 37 D HA 0.519 5.159 4.640 -0.000 0.000 0.278 37 D C -1.104 175.087 176.300 -0.181 0.000 1.211 37 D CA -0.281 53.630 54.000 -0.148 0.000 0.903 37 D CB 1.199 42.009 40.800 0.016 0.000 1.408 37 D HN 0.264 nan 8.370 nan 0.000 0.454 38 F N 0.871 120.870 119.950 0.082 0.000 2.539 38 F HA 0.093 4.620 4.527 -0.000 0.000 0.340 38 F C 1.301 177.164 175.800 0.106 0.000 1.185 38 F CA 0.140 58.175 58.000 0.058 0.000 1.333 38 F CB 0.218 39.224 39.000 0.009 0.000 1.152 38 F HN 0.223 nan 8.300 nan 0.000 0.602 39 D N 0.393 120.985 120.400 0.319 0.000 2.835 39 D HA -0.156 4.484 4.640 -0.000 0.000 0.230 39 D C 0.993 177.466 176.300 0.287 0.000 1.130 39 D CA 1.132 55.330 54.000 0.330 0.000 0.738 39 D CB -1.743 39.342 40.800 0.475 0.000 1.090 39 D HN 1.132 nan 8.370 nan 0.000 0.433 40 G N -1.293 107.603 108.800 0.161 0.000 2.203 40 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 40 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 40 G C 0.433 175.343 174.900 0.016 0.000 1.012 40 G CA 0.346 45.497 45.100 0.085 0.000 0.749 40 G HN 0.649 nan 8.290 nan 0.000 0.512 41 V N 0.641 120.549 119.914 -0.010 0.000 2.555 41 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 41 V C 0.502 176.418 176.094 -0.296 0.000 1.044 41 V CA -0.368 61.823 62.300 -0.181 0.000 1.026 41 V CB 1.515 33.203 31.823 -0.226 0.000 0.981 41 V HN 0.438 nan 8.190 nan 0.000 0.480 42 L N 6.875 127.899 121.223 -0.330 0.000 2.341 42 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 42 L C -1.019 175.677 176.870 -0.291 0.000 1.005 42 L CA -0.207 54.486 54.840 -0.245 0.000 0.818 42 L CB 1.431 43.419 42.059 -0.117 0.000 1.259 42 L HN 0.547 nan 8.230 nan 0.000 0.418 43 Y N 3.236 123.323 120.300 -0.356 0.000 2.598 43 Y HA 0.581 5.131 4.550 -0.000 0.000 0.340 43 Y C -0.443 175.151 175.900 -0.511 0.000 1.038 43 Y CA -0.661 57.078 58.100 -0.602 0.000 1.100 43 Y CB 1.842 39.455 38.460 -1.411 0.000 1.281 43 Y HN 0.580 nan 8.280 nan 0.000 0.488 44 H N 2.119 120.954 119.070 -0.393 0.000 3.083 44 H HA 0.486 5.042 4.556 -0.000 0.000 0.339 44 H C -1.930 173.314 175.328 -0.141 0.000 1.020 44 H CA -0.535 55.341 56.048 -0.286 0.000 1.360 44 H CB 1.258 30.687 29.762 -0.555 0.000 1.811 44 H HN 0.641 nan 8.280 nan 0.000 0.493 45 I N 4.465 124.919 120.570 -0.193 0.000 2.433 45 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 45 I C -0.397 175.481 176.117 -0.398 0.000 1.001 45 I CA -0.258 60.916 61.300 -0.209 0.000 1.119 45 I CB 1.736 39.722 38.000 -0.022 0.000 1.289 45 I HN 0.638 nan 8.210 nan 0.000 0.438 46 S N 3.267 118.756 115.700 -0.351 0.000 2.636 46 S HA 0.391 4.861 4.470 -0.000 0.000 0.266 46 S C -1.280 173.240 174.600 -0.134 0.000 1.147 46 S CA -1.218 56.817 58.200 -0.275 0.000 0.815 46 S CB 1.229 64.173 63.200 -0.426 0.000 1.119 46 S HN 0.583 nan 8.310 nan 0.000 0.470 47 N N 2.669 121.325 118.700 -0.074 0.000 2.462 47 N HA 0.368 5.108 4.740 -0.000 0.000 0.242 47 N C -2.710 172.789 175.510 -0.017 0.000 1.010 47 N CA -1.531 51.501 53.050 -0.030 0.000 0.939 47 N CB 0.849 39.328 38.487 -0.012 0.000 1.127 47 N HN 0.469 nan 8.380 nan 0.000 0.509 48 P HA -0.015 nan 4.420 nan 0.000 0.261 48 P C -0.635 176.670 177.300 0.007 0.000 1.203 48 P CA 0.407 63.506 63.100 -0.002 0.000 0.767 48 P CB 0.300 31.998 31.700 -0.004 0.000 0.785 49 N N 2.934 121.642 118.700 0.013 0.000 2.747 49 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 49 N C 1.011 176.528 175.510 0.012 0.000 1.107 49 N CA 1.293 54.351 53.050 0.013 0.000 0.707 49 N CB -1.654 36.840 38.487 0.011 0.000 1.054 49 N HN 0.814 nan 8.380 nan 0.000 0.555 50 G N -0.506 108.301 108.800 0.012 0.000 2.189 50 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 50 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 50 G C -0.166 174.739 174.900 0.009 0.000 0.975 50 G CA 0.392 45.498 45.100 0.010 0.000 0.644 50 G HN 0.622 nan 8.290 nan 0.000 0.537 51 D N 0.725 121.131 120.400 0.009 0.000 2.367 51 D HA 0.274 4.914 4.640 -0.000 0.000 0.255 51 D C 1.584 177.892 176.300 0.013 0.000 1.300 51 D CA -0.129 53.877 54.000 0.011 0.000 0.959 51 D CB 0.184 40.992 40.800 0.013 0.000 1.064 51 D HN 0.394 nan 8.370 nan 0.000 0.509 52 K N 1.115 121.522 120.400 0.013 0.000 2.519 52 K HA -0.090 4.230 4.320 -0.000 0.000 0.196 52 K C 1.552 178.167 176.600 0.025 0.000 1.041 52 K CA 1.052 57.347 56.287 0.014 0.000 0.954 52 K CB 0.105 32.611 32.500 0.010 0.000 0.774 52 K HN 0.455 nan 8.250 nan 0.000 0.480 53 T N -2.134 112.438 114.554 0.029 0.000 3.107 53 T HA 0.131 4.481 4.350 -0.000 0.000 0.249 53 T C 0.244 174.979 174.700 0.059 0.000 1.096 53 T CA -0.088 62.037 62.100 0.041 0.000 1.012 53 T CB 0.175 69.062 68.868 0.032 0.000 0.977 53 T HN -0.189 nan 8.240 nan 0.000 0.527 54 K N 0.771 121.203 120.400 0.055 0.000 2.378 54 K HA 0.713 5.033 4.320 -0.000 0.000 0.252 54 K C -1.522 175.121 176.600 0.072 0.000 0.931 54 K CA -0.676 55.655 56.287 0.072 0.000 0.794 54 K CB 2.689 35.217 32.500 0.046 0.000 1.181 54 K HN -0.008 nan 8.250 nan 0.000 0.425 55 V N 3.654 123.642 119.914 0.124 0.000 2.444 55 V HA 0.491 4.611 4.120 -0.000 0.000 0.294 55 V C -0.628 175.544 176.094 0.129 0.000 1.022 55 V CA -0.769 61.591 62.300 0.100 0.000 0.850 55 V CB 1.597 33.484 31.823 0.108 0.000 0.992 55 V HN 0.772 nan 8.190 nan 0.000 0.426 56 M N 5.573 125.188 119.600 0.025 0.000 2.294 56 M HA 0.694 5.174 4.480 -0.000 0.000 0.335 56 M C -1.639 174.636 176.300 -0.043 0.000 1.079 56 M CA -0.488 54.809 55.300 -0.005 0.000 0.982 56 M CB 1.752 34.314 32.600 -0.064 0.000 1.651 56 M HN 0.434 nan 8.290 nan 0.000 0.437 57 V N 3.938 123.853 119.914 0.001 0.000 2.378 57 V HA 0.514 4.634 4.120 -0.000 0.000 0.288 57 V C -0.603 175.443 176.094 -0.079 0.000 1.016 57 V CA -0.434 61.852 62.300 -0.024 0.000 0.840 57 V CB 1.653 33.508 31.823 0.053 0.000 0.994 57 V HN 0.955 nan 8.190 nan 0.000 0.431 58 S N 5.282 120.886 115.700 -0.159 0.000 2.536 58 S HA 0.756 5.226 4.470 -0.000 0.000 0.298 58 S C -0.603 173.918 174.600 -0.133 0.000 1.083 58 S CA -0.499 57.569 58.200 -0.220 0.000 0.995 58 S CB 2.218 65.120 63.200 -0.497 0.000 1.058 58 S HN 0.689 nan 8.310 nan 0.000 0.488 59 I N 1.448 122.005 120.570 -0.022 0.000 2.689 59 I HA 0.665 4.835 4.170 -0.000 0.000 0.299 59 I C -0.939 175.194 176.117 0.025 0.000 1.059 59 I CA -0.294 60.989 61.300 -0.028 0.000 1.055 59 I CB 2.013 39.966 38.000 -0.078 0.000 1.243 59 I HN 0.618 nan 8.210 nan 0.000 0.425 60 S N 7.180 122.844 115.700 -0.061 0.000 2.605 60 S HA 0.723 5.193 4.470 -0.000 0.000 0.308 60 S C -1.362 173.063 174.600 -0.292 0.000 1.113 60 S CA -0.521 57.573 58.200 -0.177 0.000 1.049 60 S CB 0.831 63.863 63.200 -0.279 0.000 1.001 60 S HN 0.436 nan 8.310 nan 0.000 0.480 61 L N 5.754 126.762 121.223 -0.358 0.000 2.349 61 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 61 L C 1.142 177.716 176.870 -0.494 0.000 0.996 61 L CA -0.385 54.118 54.840 -0.563 0.000 0.825 61 L CB 1.590 43.122 42.059 -0.878 0.000 1.243 61 L HN 0.616 nan 8.230 nan 0.000 0.412 62 K N 2.273 122.468 120.400 -0.341 0.000 2.286 62 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 62 K C 0.748 177.326 176.600 -0.037 0.000 1.045 62 K CA 1.704 57.918 56.287 -0.123 0.000 0.935 62 K CB -0.221 32.287 32.500 0.013 0.000 0.737 62 K HN 0.655 nan 8.250 nan 0.000 0.460 63 F N -2.983 116.980 119.950 0.021 0.000 2.750 63 F HA 0.239 4.766 4.527 -0.000 0.000 0.297 63 F C 1.316 177.111 175.800 -0.008 0.000 1.138 63 F CA -1.176 56.827 58.000 0.005 0.000 1.346 63 F CB -0.636 38.364 39.000 0.001 0.000 0.965 63 F HN -0.176 nan 8.300 nan 0.000 0.514 64 Y N 2.328 122.468 120.300 -0.267 0.000 2.128 64 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 64 Y C 2.162 178.022 175.900 -0.067 0.000 1.154 64 Y CA 1.840 59.822 58.100 -0.196 0.000 1.149 64 Y CB -0.095 38.241 38.460 -0.206 0.000 0.976 64 Y HN -0.058 nan 8.280 nan 0.000 0.505 65 K N 0.652 121.015 120.400 -0.062 0.000 2.107 65 K HA -0.260 4.060 4.320 -0.000 0.000 0.211 65 K C 1.785 178.287 176.600 -0.162 0.000 1.049 65 K CA 2.203 58.422 56.287 -0.114 0.000 0.927 65 K CB -0.647 31.838 32.500 -0.024 0.000 0.714 65 K HN 0.613 nan 8.250 nan 0.000 0.452 66 E N 0.573 120.726 120.200 -0.079 0.000 2.106 66 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 66 E C 2.152 178.703 176.600 -0.081 0.000 0.984 66 E CA 0.674 57.047 56.400 -0.046 0.000 0.806 66 E CB -0.127 29.591 29.700 0.029 0.000 0.750 66 E HN 0.243 nan 8.360 nan 0.000 0.458 67 L N 0.714 121.814 121.223 -0.205 0.000 2.240 67 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 67 L C 2.690 179.358 176.870 -0.336 0.000 1.106 67 L CA 0.688 55.371 54.840 -0.261 0.000 0.793 67 L CB -0.282 41.576 42.059 -0.335 0.000 0.927 67 L HN 0.165 nan 8.230 nan 0.000 0.446 68 Q N 0.966 120.444 119.800 -0.537 0.000 2.119 68 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 68 Q C 1.944 177.795 176.000 -0.249 0.000 0.972 68 Q CA 1.478 57.000 55.803 -0.468 0.000 0.847 68 Q CB 0.012 28.444 28.738 -0.510 0.000 0.903 68 Q HN 0.469 nan 8.270 nan 0.000 0.433 69 A N -0.476 122.189 122.820 -0.257 0.000 2.261 69 A HA -0.047 4.273 4.320 -0.000 0.000 0.208 69 A C 0.096 177.395 177.584 -0.474 0.000 1.223 69 A CA 0.256 52.105 52.037 -0.313 0.000 0.833 69 A CB -0.089 18.706 19.000 -0.341 0.000 0.830 69 A HN 0.433 nan 8.150 nan 0.000 0.483 70 H N -1.572 117.423 119.070 -0.125 0.000 2.750 70 H HA 0.280 4.836 4.556 -0.000 0.000 0.239 70 H C 1.245 176.509 175.328 -0.107 0.000 1.210 70 H CA 0.282 56.268 56.048 -0.103 0.000 0.936 70 H CB 0.232 29.910 29.762 -0.141 0.000 2.074 70 H HN 0.563 nan 8.280 nan 0.000 0.622 71 G N 0.735 109.528 108.800 -0.012 0.000 2.157 71 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.248 71 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.248 71 G C 1.424 176.320 174.900 -0.007 0.000 0.979 71 G CA 0.564 45.659 45.100 -0.009 0.000 0.650 71 G HN 0.562 nan 8.290 nan 0.000 0.529 72 A N 0.915 123.710 122.820 -0.041 0.000 1.842 72 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 72 A C 2.090 179.724 177.584 0.083 0.000 1.206 72 A CA 2.439 54.469 52.037 -0.012 0.000 0.630 72 A CB -0.641 18.258 19.000 -0.168 0.000 0.839 72 A HN 0.433 nan 8.150 nan 0.000 0.447 73 D N -0.304 120.149 120.400 0.088 0.000 2.133 73 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 73 D C 1.872 178.230 176.300 0.098 0.000 1.001 73 D CA 1.895 55.974 54.000 0.132 0.000 0.844 73 D CB -0.500 40.361 40.800 0.102 0.000 0.944 73 D HN 0.629 nan 8.370 nan 0.000 0.447 74 E N 0.727 120.964 120.200 0.062 0.000 2.051 74 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 74 E C 2.238 178.873 176.600 0.058 0.000 0.991 74 E CA 0.227 56.658 56.400 0.052 0.000 0.799 74 E CB -0.379 29.340 29.700 0.032 0.000 0.748 74 E HN 0.226 nan 8.360 nan 0.000 0.449 75 L N 0.409 121.667 121.223 0.057 0.000 2.012 75 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 75 L C 2.115 179.031 176.870 0.076 0.000 1.073 75 L CA 1.238 56.111 54.840 0.055 0.000 0.748 75 L CB -0.165 41.925 42.059 0.050 0.000 0.891 75 L HN 0.191 nan 8.230 nan 0.000 0.431 76 L N -0.080 121.223 121.223 0.134 0.000 2.013 76 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 76 L C 2.696 179.695 176.870 0.214 0.000 1.073 76 L CA 1.575 56.550 54.840 0.226 0.000 0.753 76 L CB -0.560 41.663 42.059 0.273 0.000 0.890 76 L HN 0.253 nan 8.230 nan 0.000 0.432 77 K N 0.445 120.934 120.400 0.148 0.000 2.057 77 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 77 K C 2.139 178.789 176.600 0.083 0.000 1.049 77 K CA 1.462 57.821 56.287 0.120 0.000 0.931 77 K CB -0.119 32.431 32.500 0.082 0.000 0.714 77 K HN 0.063 nan 8.250 nan 0.000 0.440 78 R N -0.542 119.989 120.500 0.052 0.000 2.091 78 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 78 R C 2.138 178.437 176.300 -0.002 0.000 1.136 78 R CA 1.555 57.671 56.100 0.026 0.000 0.959 78 R CB -0.380 29.931 30.300 0.020 0.000 0.856 78 R HN 0.029 nan 8.270 nan 0.000 0.437 79 V N -0.790 119.090 119.914 -0.057 0.000 2.255 79 V HA -0.205 3.915 4.120 -0.000 0.000 0.243 79 V C 1.596 177.555 176.094 -0.226 0.000 1.038 79 V CA 1.641 63.809 62.300 -0.219 0.000 1.008 79 V CB -0.494 31.044 31.823 -0.475 0.000 0.645 79 V HN 0.286 nan 8.190 nan 0.000 0.449 80 Y N 0.458 120.841 120.300 0.137 0.000 2.510 80 Y HA 0.398 4.948 4.550 0.000 0.000 0.273 80 Y C 2.047 178.047 175.900 0.168 0.000 1.119 80 Y CA 0.383 58.605 58.100 0.203 0.000 1.286 80 Y CB -0.538 38.029 38.460 0.178 0.000 1.061 80 Y HN 0.344 nan 8.280 nan 0.000 0.542 81 G N 1.293 110.208 108.800 0.192 0.000 2.702 81 G HA2 -0.491 3.469 3.960 -0.000 0.000 0.342 81 G HA3 -0.491 3.469 3.960 -0.000 0.000 0.342 81 G C 1.506 176.419 174.900 0.021 0.000 1.258 81 G CA 1.688 46.836 45.100 0.079 0.000 0.990 81 G HN 0.558 nan 8.290 nan 0.000 0.548 82 S N -0.426 115.203 115.700 -0.119 0.000 2.584 82 S HA 0.049 4.519 4.470 -0.000 0.000 0.240 82 S C 1.742 176.160 174.600 -0.304 0.000 0.975 82 S CA 1.883 59.945 58.200 -0.230 0.000 0.949 82 S CB -0.307 62.701 63.200 -0.321 0.000 0.761 82 S HN 0.638 nan 8.310 nan 0.000 0.536 83 Y N 0.526 120.810 120.300 -0.027 0.000 2.503 83 Y HA 0.418 4.968 4.550 0.000 0.000 0.278 83 Y C 1.202 177.000 175.900 -0.170 0.000 1.111 83 Y CA -0.529 57.474 58.100 -0.162 0.000 1.270 83 Y CB 0.237 38.592 38.460 -0.174 0.000 1.063 83 Y HN 0.244 nan 8.280 nan 0.000 0.548 84 L N 2.053 123.320 121.223 0.074 0.000 2.367 84 L HA 0.308 4.648 4.340 -0.000 0.000 0.275 84 L C -0.173 176.688 176.870 -0.015 0.000 1.129 84 L CA -0.323 54.529 54.840 0.019 0.000 0.839 84 L CB 0.566 42.681 42.059 0.093 0.000 1.133 84 L HN -0.040 nan 8.230 nan 0.000 0.453 85 V N 1.426 121.319 119.914 -0.036 0.000 3.156 85 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 85 V C -0.347 175.732 176.094 -0.024 0.000 1.234 85 V CA -1.353 60.928 62.300 -0.031 0.000 1.065 85 V CB 1.685 33.483 31.823 -0.042 0.000 1.088 85 V HN 0.668 nan 8.190 nan 0.000 0.451 86 N N 2.883 121.573 118.700 -0.017 0.000 2.447 86 N HA 0.236 4.976 4.740 -0.000 0.000 0.263 86 N C -2.421 173.080 175.510 -0.014 0.000 1.226 86 N CA -0.548 52.496 53.050 -0.010 0.000 0.906 86 N CB 0.238 38.722 38.487 -0.005 0.000 1.060 86 N HN 0.671 nan 8.380 nan 0.000 0.468 87 P HA -0.034 nan 4.420 nan 0.000 0.262 87 P C 0.069 177.382 177.300 0.021 0.000 1.199 87 P CA 0.107 63.198 63.100 -0.015 0.000 0.763 87 P CB 0.557 32.232 31.700 -0.041 0.000 0.790 88 E N 2.815 123.043 120.200 0.046 0.000 2.481 88 E HA -0.017 4.333 4.350 -0.000 0.000 0.263 88 E C 0.027 176.725 176.600 0.164 0.000 0.992 88 E CA -0.143 56.318 56.400 0.101 0.000 0.938 88 E CB 0.390 30.149 29.700 0.098 0.000 0.933 88 E HN 0.375 nan 8.360 nan 0.000 0.453 89 S N 3.026 118.795 115.700 0.115 0.000 2.555 89 S HA 0.229 4.699 4.470 -0.000 0.000 0.293 89 S C 0.848 175.479 174.600 0.052 0.000 1.248 89 S CA 0.808 59.045 58.200 0.061 0.000 1.096 89 S CB -0.194 63.025 63.200 0.032 0.000 0.881 89 S HN 0.849 nan 8.310 nan 0.000 0.498 90 G N 3.550 112.286 108.800 -0.107 0.000 2.211 90 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 90 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 90 G C -0.306 174.089 174.900 -0.841 0.000 0.997 90 G CA 0.078 44.923 45.100 -0.425 0.000 0.652 90 G HN 0.712 nan 8.290 nan 0.000 0.500 91 Y N -0.660 119.574 120.300 -0.111 0.000 2.634 91 Y HA 0.597 5.147 4.550 -0.000 0.000 0.340 91 Y C 0.986 176.765 175.900 -0.202 0.000 1.058 91 Y CA -0.678 57.329 58.100 -0.155 0.000 1.081 91 Y CB 1.149 39.535 38.460 -0.122 0.000 1.295 91 Y HN -0.022 nan 8.280 nan 0.000 0.487 92 N N -0.675 117.923 118.700 -0.171 0.000 2.432 92 N HA 0.180 4.920 4.740 -0.000 0.000 0.174 92 N C -1.005 174.259 175.510 -0.410 0.000 1.037 92 N CA 0.453 53.250 53.050 -0.422 0.000 0.892 92 N CB 0.785 38.715 38.487 -0.929 0.000 1.049 92 N HN 0.194 nan 8.380 nan 0.000 0.442 93 V N 0.060 119.802 119.914 -0.288 0.000 2.709 93 V HA 0.554 4.674 4.120 -0.000 0.000 0.308 93 V C -0.816 175.205 176.094 -0.121 0.000 1.062 93 V CA -0.795 61.387 62.300 -0.196 0.000 0.901 93 V CB 2.036 33.746 31.823 -0.188 0.000 1.003 93 V HN -0.081 nan 8.190 nan 0.000 0.425 94 S N 4.479 120.114 115.700 -0.108 0.000 2.594 94 S HA 0.732 5.202 4.470 -0.000 0.000 0.296 94 S C -0.842 173.677 174.600 -0.134 0.000 1.124 94 S CA -0.521 57.615 58.200 -0.107 0.000 1.011 94 S CB 1.355 64.510 63.200 -0.075 0.000 1.016 94 S HN 0.531 nan 8.310 nan 0.000 0.485 95 L N 3.227 124.358 121.223 -0.154 0.000 2.307 95 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 95 L C -0.996 175.731 176.870 -0.239 0.000 1.023 95 L CA -0.913 53.784 54.840 -0.239 0.000 0.810 95 L CB 1.292 43.208 42.059 -0.237 0.000 1.231 95 L HN 0.395 nan 8.230 nan 0.000 0.423 96 L N 3.988 125.017 121.223 -0.324 0.000 2.319 96 L HA 0.487 4.827 4.340 -0.000 0.000 0.281 96 L C -1.296 175.394 176.870 -0.300 0.000 1.005 96 L CA -0.096 54.622 54.840 -0.204 0.000 0.828 96 L CB 0.897 42.904 42.059 -0.087 0.000 1.227 96 L HN 0.247 nan 8.230 nan 0.000 0.415 97 Y N 2.723 123.117 120.300 0.156 0.000 2.341 97 Y HA 0.431 4.981 4.550 0.000 0.000 0.337 97 Y C -0.064 175.933 175.900 0.160 0.000 1.014 97 Y CA -0.748 57.483 58.100 0.217 0.000 1.111 97 Y CB 1.416 40.046 38.460 0.283 0.000 1.194 97 Y HN 0.512 nan 8.280 nan 0.000 0.462 98 D N 3.596 124.135 120.400 0.231 0.000 2.359 98 D HA 0.183 4.823 4.640 -0.000 0.000 0.230 98 D C 0.656 177.024 176.300 0.114 0.000 1.118 98 D CA -0.077 54.004 54.000 0.135 0.000 0.844 98 D CB 1.024 41.869 40.800 0.076 0.000 1.059 98 D HN 0.653 nan 8.370 nan 0.000 0.493 99 L N 2.729 124.024 121.223 0.120 0.000 2.349 99 L HA -0.112 4.228 4.340 -0.000 0.000 0.220 99 L C 1.474 178.364 176.870 0.033 0.000 1.130 99 L CA 1.006 55.899 54.840 0.088 0.000 0.791 99 L CB -0.116 42.007 42.059 0.107 0.000 0.918 99 L HN 0.471 nan 8.230 nan 0.000 0.444 100 E N -0.582 119.638 120.200 0.032 0.000 2.474 100 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 100 E C 0.185 176.789 176.600 0.005 0.000 1.039 100 E CA -0.039 56.370 56.400 0.015 0.000 0.881 100 E CB 0.207 29.917 29.700 0.016 0.000 0.970 100 E HN 0.277 nan 8.360 nan 0.000 0.486 101 N N 0.694 119.398 118.700 0.008 0.000 2.646 101 N HA 0.150 4.890 4.740 -0.000 0.000 0.296 101 N C -1.312 174.202 175.510 0.007 0.000 1.886 101 N CA -0.053 53.000 53.050 0.005 0.000 0.855 101 N CB 0.399 38.892 38.487 0.010 0.000 1.336 101 N HN -0.084 nan 8.380 nan 0.000 0.496 102 L N 1.339 122.533 121.223 -0.047 0.000 2.350 102 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 102 L C -1.289 175.547 176.870 -0.057 0.000 1.099 102 L CA -1.574 53.198 54.840 -0.113 0.000 0.808 102 L CB 0.437 42.313 42.059 -0.305 0.000 1.149 102 L HN 0.243 nan 8.230 nan 0.000 0.442 103 P HA 0.038 nan 4.420 nan 0.000 0.271 103 P C 0.202 177.494 177.300 -0.014 0.000 1.244 103 P CA -0.309 62.805 63.100 0.022 0.000 0.793 103 P CB 0.846 32.598 31.700 0.088 0.000 0.984 104 A N 1.153 123.975 122.820 0.004 0.000 1.858 104 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 104 A C 1.676 179.259 177.584 -0.002 0.000 1.190 104 A CA 1.809 53.845 52.037 -0.001 0.000 0.617 104 A CB -1.137 17.867 19.000 0.007 0.000 0.827 104 A HN 0.588 nan 8.150 nan 0.000 0.443 105 S N -0.319 115.388 115.700 0.011 0.000 2.835 105 S HA 0.326 4.796 4.470 -0.000 0.000 0.286 105 S C 0.619 175.231 174.600 0.020 0.000 1.194 105 S CA -0.511 57.699 58.200 0.017 0.000 1.031 105 S CB -0.077 63.138 63.200 0.025 0.000 1.216 105 S HN 0.404 nan 8.310 nan 0.000 0.502 106 K N 2.358 122.758 120.400 0.000 0.000 2.360 106 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 106 K C 1.261 177.921 176.600 0.100 0.000 1.046 106 K CA 1.275 57.559 56.287 -0.005 0.000 0.945 106 K CB 0.025 32.495 32.500 -0.051 0.000 0.750 106 K HN 0.572 nan 8.250 nan 0.000 0.464 107 D N -0.017 120.430 120.400 0.077 0.000 2.183 107 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 107 D C 1.435 177.789 176.300 0.090 0.000 0.969 107 D CA 1.017 55.065 54.000 0.080 0.000 0.842 107 D CB 0.276 41.103 40.800 0.045 0.000 0.957 107 D HN 0.003 nan 8.370 nan 0.000 0.484 108 S N 0.050 115.797 115.700 0.079 0.000 2.368 108 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 108 S C 2.162 176.843 174.600 0.134 0.000 1.030 108 S CA 1.168 59.425 58.200 0.095 0.000 0.999 108 S CB -0.486 62.760 63.200 0.077 0.000 0.844 108 S HN 0.535 nan 8.310 nan 0.000 0.459 109 I N -0.585 120.055 120.570 0.115 0.000 2.617 109 I HA 0.051 4.221 4.170 -0.000 0.000 0.256 109 I C 1.844 178.015 176.117 0.090 0.000 1.167 109 I CA 0.616 61.980 61.300 0.106 0.000 1.469 109 I CB -0.513 37.495 38.000 0.014 0.000 1.098 109 I HN 0.021 nan 8.210 nan 0.000 0.436 110 V N 1.621 121.590 119.914 0.091 0.000 2.515 110 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 110 V C 2.657 178.765 176.094 0.024 0.000 1.058 110 V CA 2.334 64.630 62.300 -0.008 0.000 1.064 110 V CB -1.171 30.646 31.823 -0.009 0.000 0.675 110 V HN 0.570 nan 8.190 nan 0.000 0.461 111 H N -0.213 118.865 119.070 0.014 0.000 2.389 111 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 111 H C 2.341 177.707 175.328 0.064 0.000 1.081 111 H CA 1.559 57.623 56.048 0.027 0.000 1.345 111 H CB 0.163 29.943 29.762 0.031 0.000 1.393 111 H HN 0.237 nan 8.280 nan 0.000 0.520 112 Q N -0.063 119.791 119.800 0.089 0.000 2.172 112 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 112 Q C 2.472 178.626 176.000 0.257 0.000 0.964 112 Q CA 1.054 56.927 55.803 0.118 0.000 0.855 112 Q CB -0.435 28.392 28.738 0.148 0.000 0.918 112 Q HN 0.605 nan 8.270 nan 0.000 0.444 113 A N 0.460 123.403 122.820 0.205 0.000 1.902 113 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 113 A C 2.252 179.859 177.584 0.039 0.000 1.181 113 A CA 1.681 53.800 52.037 0.136 0.000 0.623 113 A CB -1.011 17.966 19.000 -0.039 0.000 0.818 113 A HN 0.432 nan 8.150 nan 0.000 0.443 114 G N -1.379 107.394 108.800 -0.045 0.000 2.535 114 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 114 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 114 G C 1.216 176.105 174.900 -0.018 0.000 1.122 114 G CA 0.823 45.878 45.100 -0.075 0.000 0.769 114 G HN 0.483 nan 8.290 nan 0.000 0.549 115 M N 0.119 119.730 119.600 0.019 0.000 2.404 115 M HA 0.351 4.831 4.480 -0.000 0.000 0.271 115 M C 1.815 178.232 176.300 0.196 0.000 1.128 115 M CA -0.234 55.109 55.300 0.071 0.000 0.982 115 M CB 0.316 32.910 32.600 -0.008 0.000 1.445 115 M HN 0.131 nan 8.290 nan 0.000 0.495 116 L N 1.073 122.441 121.223 0.241 0.000 2.010 116 L HA -0.341 3.999 4.340 -0.000 0.000 0.219 116 L C 2.521 179.561 176.870 0.284 0.000 1.077 116 L CA 1.981 56.988 54.840 0.279 0.000 0.773 116 L CB -0.353 41.829 42.059 0.205 0.000 0.892 116 L HN 0.379 nan 8.230 nan 0.000 0.436 117 K N -0.507 120.079 120.400 0.310 0.000 2.032 117 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 117 K C 2.388 179.190 176.600 0.337 0.000 1.048 117 K CA 1.481 57.963 56.287 0.324 0.000 0.927 117 K CB -0.252 32.445 32.500 0.328 0.000 0.712 117 K HN 0.151 nan 8.250 nan 0.000 0.441 118 R N 1.220 121.844 120.500 0.208 0.000 2.091 118 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 118 R C 1.509 177.856 176.300 0.080 0.000 1.136 118 R CA 1.818 57.909 56.100 -0.015 0.000 0.959 118 R CB -0.809 29.452 30.300 -0.065 0.000 0.856 118 R HN 0.340 nan 8.270 nan 0.000 0.437 119 N N 0.351 119.149 118.700 0.163 0.000 2.309 119 N HA -0.116 4.624 4.740 -0.000 0.000 0.182 119 N C 1.848 177.493 175.510 0.225 0.000 1.018 119 N CA 1.266 54.422 53.050 0.177 0.000 0.876 119 N CB -0.599 38.015 38.487 0.211 0.000 0.972 119 N HN 0.268 nan 8.380 nan 0.000 0.434 120 C N -0.195 119.281 119.300 0.294 0.000 2.435 120 C HA 0.016 4.476 4.460 -0.000 0.000 0.279 120 C C 2.344 177.452 174.990 0.196 0.000 1.321 120 C CA 0.096 59.279 59.018 0.275 0.000 1.752 120 C CB -1.398 26.522 27.740 0.301 0.000 1.959 120 C HN 0.277 nan 8.230 nan 0.000 0.500 121 F N 1.418 121.423 119.950 0.092 0.000 2.335 121 F HA 0.113 4.640 4.527 -0.000 0.000 0.296 121 F C 2.469 178.245 175.800 -0.039 0.000 1.091 121 F CA 0.842 58.856 58.000 0.025 0.000 1.399 121 F CB -1.017 38.046 39.000 0.104 0.000 1.067 121 F HN 0.119 nan 8.300 nan 0.000 0.520 122 A N 0.566 123.518 122.820 0.219 0.000 1.923 122 A HA -0.383 3.937 4.320 -0.000 0.000 0.222 122 A C 2.460 180.066 177.584 0.038 0.000 1.258 122 A CA 3.172 55.295 52.037 0.143 0.000 0.670 122 A CB -1.559 17.495 19.000 0.090 0.000 0.834 122 A HN 0.451 nan 8.150 nan 0.000 0.470 123 S N -0.696 114.995 115.700 -0.014 0.000 2.359 123 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 123 S C 1.862 176.356 174.600 -0.177 0.000 1.038 123 S CA 1.832 59.991 58.200 -0.068 0.000 1.051 123 S CB -1.337 61.840 63.200 -0.038 0.000 0.944 123 S HN 1.031 nan 8.310 nan 0.000 0.433 124 V N 0.555 120.284 119.914 -0.307 0.000 2.527 124 V HA -0.155 3.965 4.120 -0.000 0.000 0.255 124 V C 1.923 177.631 176.094 -0.643 0.000 1.081 124 V CA 2.175 64.150 62.300 -0.543 0.000 1.092 124 V CB -0.805 30.537 31.823 -0.803 0.000 0.673 124 V HN 0.627 nan 8.190 nan 0.000 0.470 125 F N -0.146 119.569 119.950 -0.391 0.000 2.220 125 F HA 0.045 4.572 4.527 -0.000 0.000 0.290 125 F C 2.461 177.700 175.800 -0.935 0.000 1.080 125 F CA 1.365 58.926 58.000 -0.731 0.000 1.318 125 F CB -0.305 38.273 39.000 -0.704 0.000 1.063 125 F HN 0.074 nan 8.300 nan 0.000 0.498 126 E N 0.692 120.691 120.200 -0.334 0.000 2.160 126 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 126 E C 2.110 178.634 176.600 -0.126 0.000 0.991 126 E CA 1.224 57.518 56.400 -0.176 0.000 0.810 126 E CB -0.057 29.618 29.700 -0.042 0.000 0.742 126 E HN 0.283 nan 8.360 nan 0.000 0.466 127 K N -0.105 120.191 120.400 -0.173 0.000 2.001 127 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 127 K C 1.693 178.007 176.600 -0.478 0.000 1.048 127 K CA 1.293 57.418 56.287 -0.270 0.000 0.932 127 K CB -0.156 32.205 32.500 -0.232 0.000 0.715 127 K HN 0.103 nan 8.250 nan 0.000 0.437 128 Y N -0.206 119.788 120.300 -0.510 0.000 2.509 128 Y HA -0.081 4.469 4.550 0.000 0.000 0.293 128 Y C 1.817 177.805 175.900 0.146 0.000 1.133 128 Y CA 0.581 58.494 58.100 -0.312 0.000 1.283 128 Y CB 0.002 38.362 38.460 -0.167 0.000 1.001 128 Y HN 0.080 nan 8.280 nan 0.000 0.555 129 F N -0.573 119.441 119.950 0.108 0.000 2.234 129 F HA -0.106 4.421 4.527 -0.000 0.000 0.296 129 F C 2.403 178.263 175.800 0.101 0.000 1.089 129 F CA 0.782 58.852 58.000 0.117 0.000 1.343 129 F CB -1.136 37.929 39.000 0.109 0.000 1.040 129 F HN 0.045 nan 8.300 nan 0.000 0.498 130 Q N 0.050 120.000 119.800 0.251 0.000 2.124 130 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 130 Q C 2.251 178.425 176.000 0.290 0.000 0.977 130 Q CA 1.563 57.484 55.803 0.197 0.000 0.850 130 Q CB -0.622 28.183 28.738 0.112 0.000 0.901 130 Q HN 0.426 nan 8.270 nan 0.000 0.429 131 F N -0.307 119.674 119.950 0.052 0.000 2.051 131 F HA -0.279 4.248 4.527 0.000 0.000 0.296 131 F C 2.549 178.370 175.800 0.036 0.000 1.122 131 F CA 0.951 58.947 58.000 -0.007 0.000 1.201 131 F CB -0.281 38.658 39.000 -0.102 0.000 0.978 131 F HN 0.240 nan 8.300 nan 0.000 0.472 132 Q N 1.417 121.401 119.800 0.307 0.000 2.029 132 Q HA -0.311 4.029 4.340 -0.000 0.000 0.209 132 Q C 1.876 177.958 176.000 0.136 0.000 0.999 132 Q CA 2.145 58.062 55.803 0.190 0.000 0.857 132 Q CB -0.715 28.130 28.738 0.178 0.000 0.926 132 Q HN 0.526 nan 8.270 nan 0.000 0.415 133 E N -0.297 119.990 120.200 0.144 0.000 2.396 133 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 133 E C 0.675 177.329 176.600 0.089 0.000 1.023 133 E CA 0.954 57.417 56.400 0.105 0.000 0.857 133 E CB 0.133 29.899 29.700 0.110 0.000 0.775 133 E HN 0.463 nan 8.360 nan 0.000 0.525 134 E N -1.773 118.485 120.200 0.097 0.000 2.526 134 E HA 0.153 4.503 4.350 -0.000 0.000 0.208 134 E C 0.983 177.601 176.600 0.029 0.000 0.997 134 E CA 0.290 56.727 56.400 0.063 0.000 0.961 134 E CB 1.106 30.849 29.700 0.071 0.000 1.030 134 E HN 0.379 nan 8.360 nan 0.000 0.483 135 G N 2.280 111.100 108.800 0.034 0.000 2.284 135 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.247 135 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.247 135 G C 0.321 175.203 174.900 -0.031 0.000 1.012 135 G CA -0.021 45.085 45.100 0.009 0.000 0.618 135 G HN 0.149 nan 8.290 nan 0.000 0.521 136 K N 2.098 122.450 120.400 -0.079 0.000 2.320 136 K HA 0.196 4.516 4.320 -0.000 0.000 0.273 136 K C 0.589 177.069 176.600 -0.199 0.000 1.146 136 K CA 0.738 56.904 56.287 -0.201 0.000 1.144 136 K CB 0.109 32.366 32.500 -0.405 0.000 0.878 136 K HN 0.640 nan 8.250 nan 0.000 0.458 137 E N -0.116 120.006 120.200 -0.130 0.000 2.405 137 E HA 0.349 4.699 4.350 -0.000 0.000 0.249 137 E C 1.056 177.600 176.600 -0.092 0.000 1.028 137 E CA -0.352 56.002 56.400 -0.076 0.000 0.897 137 E CB 1.013 30.697 29.700 -0.027 0.000 1.262 137 E HN 0.556 nan 8.360 nan 0.000 0.442 138 G N 0.195 108.972 108.800 -0.038 0.000 2.353 138 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.258 138 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.258 138 G C 0.048 174.931 174.900 -0.027 0.000 1.013 138 G CA 0.508 45.591 45.100 -0.029 0.000 0.622 138 G HN 0.435 nan 8.290 nan 0.000 0.535 139 E N 1.624 121.775 120.200 -0.081 0.000 2.608 139 E HA 0.012 4.362 4.350 -0.000 0.000 0.259 139 E C 0.828 177.485 176.600 0.096 0.000 0.951 139 E CA 0.236 56.597 56.400 -0.065 0.000 0.945 139 E CB 0.049 29.619 29.700 -0.216 0.000 0.916 139 E HN 0.701 nan 8.360 nan 0.000 0.477 140 N N 1.874 120.651 118.700 0.128 0.000 2.374 140 N HA -0.028 4.712 4.740 -0.000 0.000 0.241 140 N C 0.295 176.000 175.510 0.326 0.000 1.262 140 N CA -0.007 53.152 53.050 0.182 0.000 0.880 140 N CB 0.587 39.169 38.487 0.158 0.000 1.105 140 N HN 0.315 nan 8.380 nan 0.000 0.438 141 R N 0.520 121.187 120.500 0.278 0.000 2.459 141 R HA 0.567 4.907 4.340 -0.000 0.000 0.281 141 R C -0.677 175.738 176.300 0.192 0.000 1.050 141 R CA -0.884 55.393 56.100 0.295 0.000 1.055 141 R CB 0.681 31.088 30.300 0.178 0.000 1.045 141 R HN 0.362 nan 8.270 nan 0.000 0.495 142 A N 2.278 125.038 122.820 -0.099 0.000 2.354 142 A HA 0.432 4.752 4.320 -0.000 0.000 0.269 142 A C -0.355 177.083 177.584 -0.244 0.000 1.109 142 A CA -0.703 51.160 52.037 -0.291 0.000 0.800 142 A CB 0.942 19.308 19.000 -1.057 0.000 1.045 142 A HN 0.505 nan 8.150 nan 0.000 0.489 143 V N 4.754 124.550 119.914 -0.197 0.000 2.385 143 V HA 0.235 4.355 4.120 -0.000 0.000 0.277 143 V C -0.880 174.939 176.094 -0.458 0.000 1.012 143 V CA -0.364 61.716 62.300 -0.367 0.000 0.832 143 V CB 0.915 32.592 31.823 -0.243 0.000 1.028 143 V HN 0.684 nan 8.190 nan 0.000 0.436 144 I N 3.614 123.865 120.570 -0.532 0.000 2.312 144 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 144 I C 0.162 175.977 176.117 -0.503 0.000 1.008 144 I CA -0.555 60.480 61.300 -0.442 0.000 1.226 144 I CB 0.888 38.647 38.000 -0.403 0.000 1.371 144 I HN 0.604 nan 8.210 nan 0.000 0.468 145 H N 6.242 125.132 119.070 -0.300 0.000 2.982 145 H HA 0.105 4.661 4.556 -0.000 0.000 0.261 145 H C 0.792 175.836 175.328 -0.474 0.000 1.603 145 H CA -0.253 55.591 56.048 -0.340 0.000 1.398 145 H CB -0.239 29.408 29.762 -0.192 0.000 1.693 145 H HN 0.528 nan 8.280 nan 0.000 0.535 146 Y N 0.152 120.152 120.300 -0.500 0.000 2.574 146 Y HA 0.097 4.647 4.550 -0.000 0.000 0.294 146 Y C 0.235 176.029 175.900 -0.178 0.000 1.142 146 Y CA -0.162 57.472 58.100 -0.778 0.000 1.314 146 Y CB 0.094 38.319 38.460 -0.391 0.000 0.991 146 Y HN 0.156 nan 8.280 nan 0.000 0.555 147 R N -0.203 120.057 120.500 -0.399 0.000 2.739 147 R HA 0.139 4.479 4.340 -0.000 0.000 0.271 147 R C -0.130 176.085 176.300 -0.142 0.000 1.010 147 R CA -0.639 55.361 56.100 -0.167 0.000 0.897 147 R CB 1.114 31.282 30.300 -0.220 0.000 1.236 147 R HN -0.094 nan 8.270 nan 0.000 0.466 148 D N 1.156 121.518 120.400 -0.063 0.000 2.149 148 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 148 D C 0.662 176.909 176.300 -0.089 0.000 1.001 148 D CA 1.859 55.821 54.000 -0.064 0.000 0.849 148 D CB 0.083 40.858 40.800 -0.041 0.000 0.939 148 D HN 0.566 nan 8.370 nan 0.000 0.449 149 D N -0.810 119.525 120.400 -0.107 0.000 2.623 149 D HA 0.132 4.772 4.640 -0.000 0.000 0.252 149 D C -0.238 175.978 176.300 -0.141 0.000 1.294 149 D CA -0.217 53.728 54.000 -0.092 0.000 0.824 149 D CB -0.185 40.580 40.800 -0.059 0.000 1.070 149 D HN 0.086 nan 8.370 nan 0.000 0.487 150 E N -0.351 119.691 120.200 -0.264 0.000 2.314 150 E HA 0.547 4.897 4.350 -0.000 0.000 0.272 150 E C -1.065 175.171 176.600 -0.606 0.000 0.884 150 E CA -0.703 55.442 56.400 -0.426 0.000 0.753 150 E CB 2.245 31.591 29.700 -0.590 0.000 1.213 150 E HN -0.060 nan 8.360 nan 0.000 0.432 151 T N 1.939 116.258 114.554 -0.391 0.000 2.909 151 T HA 0.485 4.835 4.350 -0.000 0.000 0.299 151 T C -0.795 173.784 174.700 -0.203 0.000 1.073 151 T CA -0.695 61.156 62.100 -0.416 0.000 0.999 151 T CB 1.428 70.011 68.868 -0.475 0.000 1.098 151 T HN 0.422 nan 8.240 nan 0.000 0.477 152 M N 2.909 122.319 119.600 -0.316 0.000 2.311 152 M HA 0.623 5.103 4.480 -0.000 0.000 0.325 152 M C -2.040 173.903 176.300 -0.595 0.000 1.061 152 M CA -0.678 54.424 55.300 -0.330 0.000 0.957 152 M CB 1.187 33.651 32.600 -0.227 0.000 1.646 152 M HN 0.665 nan 8.290 nan 0.000 0.434 153 Y N 3.683 123.838 120.300 -0.241 0.000 2.341 153 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 153 Y C -0.634 175.124 175.900 -0.237 0.000 0.965 153 Y CA -0.893 57.083 58.100 -0.206 0.000 1.108 153 Y CB 1.727 40.130 38.460 -0.095 0.000 1.180 153 Y HN 0.366 nan 8.280 nan 0.000 0.458 154 V N 3.489 123.276 119.914 -0.212 0.000 2.417 154 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 154 V C -0.540 175.431 176.094 -0.204 0.000 1.024 154 V CA -0.820 61.306 62.300 -0.291 0.000 0.861 154 V CB 1.665 33.094 31.823 -0.656 0.000 0.985 154 V HN 0.820 nan 8.190 nan 0.000 0.436 155 E N 2.716 122.956 120.200 0.067 0.000 2.321 155 E HA 0.529 4.879 4.350 -0.000 0.000 0.278 155 E C -1.322 175.468 176.600 0.317 0.000 0.902 155 E CA -0.347 56.213 56.400 0.266 0.000 0.758 155 E CB 2.199 32.000 29.700 0.168 0.000 1.213 155 E HN 0.617 nan 8.360 nan 0.000 0.426 156 S N 2.976 118.920 115.700 0.406 0.000 2.565 156 S HA 0.594 5.064 4.470 -0.000 0.000 0.290 156 S C -0.812 173.898 174.600 0.182 0.000 1.150 156 S CA -0.436 57.947 58.200 0.304 0.000 1.058 156 S CB 0.712 64.134 63.200 0.369 0.000 1.032 156 S HN 0.472 nan 8.310 nan 0.000 0.510 157 K N 1.133 121.611 120.400 0.130 0.000 2.399 157 K HA 0.361 4.681 4.320 -0.000 0.000 0.260 157 K C 0.320 176.962 176.600 0.070 0.000 1.049 157 K CA -1.027 55.309 56.287 0.081 0.000 0.890 157 K CB 0.587 33.122 32.500 0.059 0.000 1.430 157 K HN 0.400 nan 8.250 nan 0.000 0.459 158 K N 1.111 121.542 120.400 0.052 0.000 2.020 158 K HA -0.159 4.162 4.320 -0.000 0.000 0.212 158 K C 0.145 176.781 176.600 0.060 0.000 1.050 158 K CA 2.102 58.419 56.287 0.049 0.000 0.929 158 K CB -0.102 32.421 32.500 0.039 0.000 0.714 158 K HN 0.543 nan 8.250 nan 0.000 0.443 159 D N 0.580 121.020 120.400 0.067 0.000 2.670 159 D HA 0.132 4.772 4.640 -0.000 0.000 0.255 159 D C -0.577 175.773 176.300 0.083 0.000 1.286 159 D CA -0.068 53.988 54.000 0.093 0.000 0.830 159 D CB 0.270 41.143 40.800 0.122 0.000 1.065 159 D HN 0.374 nan 8.370 nan 0.000 0.486 160 R N -2.146 118.368 120.500 0.022 0.000 3.321 160 R HA 0.257 4.597 4.340 -0.000 0.000 0.271 160 R C -2.255 174.030 176.300 -0.025 0.000 0.994 160 R CA -0.708 55.338 56.100 -0.090 0.000 0.920 160 R CB 0.130 30.264 30.300 -0.277 0.000 1.271 160 R HN -0.196 nan 8.270 nan 0.000 0.531 161 V N 1.531 121.427 119.914 -0.031 0.000 2.459 161 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 161 V C 0.234 176.370 176.094 0.070 0.000 1.029 161 V CA -0.295 62.070 62.300 0.109 0.000 0.874 161 V CB 1.709 33.685 31.823 0.256 0.000 0.985 161 V HN 0.913 nan 8.190 nan 0.000 0.438 162 T N 1.498 116.115 114.554 0.105 0.000 2.855 162 T HA 0.798 5.148 4.350 -0.000 0.000 0.281 162 T C -0.829 173.937 174.700 0.110 0.000 1.007 162 T CA -0.715 61.436 62.100 0.085 0.000 1.009 162 T CB 1.751 70.653 68.868 0.056 0.000 0.983 162 T HN 0.344 nan 8.240 nan 0.000 0.455 163 V N 3.164 123.150 119.914 0.120 0.000 2.443 163 V HA 0.542 4.662 4.120 -0.000 0.000 0.293 163 V C -0.261 175.863 176.094 0.051 0.000 1.021 163 V CA -0.803 61.522 62.300 0.043 0.000 0.848 163 V CB 1.453 33.298 31.823 0.037 0.000 0.998 163 V HN 0.924 nan 8.190 nan 0.000 0.424 164 V N 4.993 124.903 119.914 -0.007 0.000 2.630 164 V HA 0.625 4.745 4.120 -0.000 0.000 0.305 164 V C -0.788 175.338 176.094 0.053 0.000 1.046 164 V CA -0.542 61.858 62.300 0.166 0.000 0.934 164 V CB 1.977 33.945 31.823 0.241 0.000 1.003 164 V HN 0.689 nan 8.190 nan 0.000 0.451 165 F N 1.440 121.620 119.950 0.382 0.000 2.529 165 F HA 0.481 5.008 4.527 0.000 0.000 0.320 165 F C 0.341 176.282 175.800 0.234 0.000 1.118 165 F CA -0.433 57.777 58.000 0.350 0.000 0.915 165 F CB 2.188 41.402 39.000 0.356 0.000 1.161 165 F HN 0.364 nan 8.300 nan 0.000 0.445 166 S N 2.533 118.408 115.700 0.292 0.000 2.434 166 S HA 0.422 4.892 4.470 -0.000 0.000 0.318 166 S C -0.448 174.128 174.600 -0.039 0.000 1.062 166 S CA -0.202 57.891 58.200 -0.177 0.000 1.116 166 S CB 0.325 63.475 63.200 -0.084 0.000 0.977 166 S HN 0.688 nan 8.310 nan 0.000 0.480 167 T N 4.294 118.824 114.554 -0.040 0.000 2.856 167 T HA 0.616 4.966 4.350 -0.000 0.000 0.283 167 T C -0.736 173.868 174.700 -0.160 0.000 1.008 167 T CA -0.486 61.592 62.100 -0.038 0.000 0.997 167 T CB 0.949 69.832 68.868 0.026 0.000 0.992 167 T HN 0.400 nan 8.240 nan 0.000 0.454 168 V N 5.107 124.904 119.914 -0.195 0.000 2.472 168 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 168 V C -0.711 175.248 176.094 -0.225 0.000 1.037 168 V CA -0.703 61.522 62.300 -0.125 0.000 0.908 168 V CB 1.023 32.808 31.823 -0.063 0.000 0.985 168 V HN 0.834 nan 8.190 nan 0.000 0.454 169 F N 4.014 124.056 119.950 0.153 0.000 2.307 169 F HA 0.464 4.991 4.527 -0.000 0.000 0.369 169 F C 1.391 177.251 175.800 0.099 0.000 1.076 169 F CA -0.762 57.337 58.000 0.165 0.000 1.149 169 F CB 1.164 40.255 39.000 0.152 0.000 1.410 169 F HN 0.363 nan 8.300 nan 0.000 0.481 170 K N 0.640 121.140 120.400 0.167 0.000 2.044 170 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 170 K C 0.137 176.817 176.600 0.132 0.000 1.049 170 K CA 1.245 57.601 56.287 0.114 0.000 0.927 170 K CB -0.228 32.307 32.500 0.058 0.000 0.713 170 K HN 0.522 nan 8.250 nan 0.000 0.443 171 D N 0.929 121.418 120.400 0.149 0.000 2.343 171 D HA 0.009 4.649 4.640 -0.000 0.000 0.255 171 D C 0.380 176.755 176.300 0.125 0.000 1.187 171 D CA -0.077 53.995 54.000 0.118 0.000 0.875 171 D CB 0.828 41.688 40.800 0.101 0.000 1.136 171 D HN -0.041 nan 8.370 nan 0.000 0.469 172 D N 2.354 122.810 120.400 0.094 0.000 2.133 172 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 172 D C 0.954 177.277 176.300 0.039 0.000 0.997 172 D CA 1.097 55.143 54.000 0.077 0.000 0.840 172 D CB 0.094 40.932 40.800 0.063 0.000 0.947 172 D HN 0.494 nan 8.370 nan 0.000 0.452 173 D N -0.081 120.338 120.400 0.032 0.000 2.317 173 D HA -0.064 4.576 4.640 -0.000 0.000 0.211 173 D C 1.194 177.485 176.300 -0.015 0.000 0.966 173 D CA 0.454 54.456 54.000 0.004 0.000 0.876 173 D CB -0.161 40.646 40.800 0.012 0.000 0.927 173 D HN 0.144 nan 8.370 nan 0.000 0.519 174 D N -0.523 119.889 120.400 0.021 0.000 2.219 174 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 174 D C 2.088 178.289 176.300 -0.165 0.000 0.970 174 D CA 0.247 54.265 54.000 0.030 0.000 0.851 174 D CB 0.192 41.106 40.800 0.191 0.000 0.943 174 D HN 0.026 nan 8.370 nan 0.000 0.488 175 V N 0.030 119.789 119.914 -0.258 0.000 2.358 175 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 175 V C 2.455 178.286 176.094 -0.438 0.000 1.047 175 V CA 1.021 62.965 62.300 -0.593 0.000 1.035 175 V CB -0.354 31.288 31.823 -0.303 0.000 0.658 175 V HN 0.103 nan 8.190 nan 0.000 0.452 176 V N -0.048 119.725 119.914 -0.235 0.000 2.343 176 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 176 V C 2.161 178.171 176.094 -0.140 0.000 1.051 176 V CA 2.188 64.386 62.300 -0.170 0.000 1.036 176 V CB -0.538 31.228 31.823 -0.095 0.000 0.654 176 V HN 0.450 nan 8.190 nan 0.000 0.451 177 I N 0.734 121.248 120.570 -0.095 0.000 2.315 177 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 177 I C 2.614 178.773 176.117 0.071 0.000 1.117 177 I CA 1.464 62.770 61.300 0.011 0.000 1.404 177 I CB -0.927 37.115 38.000 0.069 0.000 1.071 177 I HN 0.402 nan 8.210 nan 0.000 0.419 178 G N 1.233 109.959 108.800 -0.123 0.000 2.440 178 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 178 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 178 G C 1.725 176.510 174.900 -0.191 0.000 1.154 178 G CA 0.697 45.691 45.100 -0.178 0.000 0.767 178 G HN 0.325 nan 8.290 nan 0.000 0.552 179 K N -0.046 120.172 120.400 -0.302 0.000 2.032 179 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 179 K C 2.569 179.050 176.600 -0.197 0.000 1.048 179 K CA 1.207 57.295 56.287 -0.332 0.000 0.927 179 K CB -0.506 31.855 32.500 -0.232 0.000 0.712 179 K HN 0.189 nan 8.250 nan 0.000 0.441 180 V N 1.056 120.888 119.914 -0.137 0.000 2.317 180 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 180 V C 2.035 178.005 176.094 -0.207 0.000 1.065 180 V CA 1.911 64.103 62.300 -0.179 0.000 1.049 180 V CB -0.580 31.099 31.823 -0.239 0.000 0.651 180 V HN 0.192 nan 8.190 nan 0.000 0.450 181 F N -1.876 118.025 119.950 -0.082 0.000 2.234 181 F HA -0.092 4.435 4.527 -0.000 0.000 0.296 181 F C 2.394 178.271 175.800 0.128 0.000 1.089 181 F CA 1.155 59.170 58.000 0.026 0.000 1.343 181 F CB -0.437 38.605 39.000 0.070 0.000 1.040 181 F HN 0.076 nan 8.300 nan 0.000 0.498 182 M N -0.123 119.543 119.600 0.110 0.000 2.117 182 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 182 M C 2.259 178.591 176.300 0.053 0.000 1.065 182 M CA 1.468 56.749 55.300 -0.032 0.000 1.114 182 M CB -1.353 30.754 32.600 -0.823 0.000 1.361 182 M HN 0.133 nan 8.290 nan 0.000 0.408 183 Q N 0.765 120.547 119.800 -0.031 0.000 2.135 183 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 183 Q C 1.685 177.698 176.000 0.022 0.000 0.981 183 Q CA 1.608 57.415 55.803 0.007 0.000 0.856 183 Q CB -0.171 28.546 28.738 -0.034 0.000 0.902 183 Q HN 0.379 nan 8.270 nan 0.000 0.425 184 E N -1.070 119.129 120.200 -0.001 0.000 2.418 184 E HA -0.074 4.276 4.350 -0.000 0.000 0.197 184 E C 1.354 177.897 176.600 -0.095 0.000 1.026 184 E CA 0.404 56.761 56.400 -0.073 0.000 0.862 184 E CB -0.085 29.519 29.700 -0.159 0.000 0.799 184 E HN 0.421 nan 8.360 nan 0.000 0.518 185 F N 0.713 120.669 119.950 0.010 0.000 2.317 185 F HA 0.023 4.550 4.527 -0.000 0.000 0.293 185 F C 2.402 178.176 175.800 -0.042 0.000 1.085 185 F CA 0.634 58.631 58.000 -0.004 0.000 1.390 185 F CB 0.184 39.188 39.000 0.008 0.000 1.077 185 F HN -0.124 nan 8.300 nan 0.000 0.517 186 K N 0.732 121.232 120.400 0.167 0.000 2.211 186 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 186 K C 0.919 177.553 176.600 0.056 0.000 1.047 186 K CA 1.493 57.841 56.287 0.102 0.000 0.935 186 K CB -0.083 32.487 32.500 0.116 0.000 0.728 186 K HN 0.263 nan 8.250 nan 0.000 0.452 187 E N -1.619 118.598 120.200 0.029 0.000 2.499 187 E HA 0.099 4.449 4.350 -0.000 0.000 0.199 187 E C 1.203 177.793 176.600 -0.017 0.000 1.016 187 E CA 0.043 56.446 56.400 0.004 0.000 0.933 187 E CB 0.870 30.563 29.700 -0.011 0.000 1.050 187 E HN 0.416 nan 8.360 nan 0.000 0.462 188 G N 1.442 110.226 108.800 -0.026 0.000 2.448 188 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 188 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 188 G C 1.561 176.454 174.900 -0.011 0.000 1.127 188 G CA 0.211 45.281 45.100 -0.051 0.000 0.766 188 G HN 0.138 nan 8.290 nan 0.000 0.552 189 R N -0.114 120.397 120.500 0.018 0.000 2.200 189 R HA 0.016 4.356 4.340 -0.000 0.000 0.234 189 R C 2.111 178.440 176.300 0.048 0.000 1.127 189 R CA 0.452 56.578 56.100 0.044 0.000 0.989 189 R CB -0.099 30.236 30.300 0.057 0.000 0.869 189 R HN 0.143 nan 8.270 nan 0.000 0.459 190 R N -0.271 120.242 120.500 0.021 0.000 2.346 190 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 190 R C 1.031 177.338 176.300 0.011 0.000 1.015 190 R CA 0.735 56.842 56.100 0.012 0.000 1.058 190 R CB 0.382 30.679 30.300 -0.005 0.000 0.921 190 R HN 0.225 nan 8.270 nan 0.000 0.475 191 A N -0.728 122.103 122.820 0.018 0.000 2.295 191 A HA 0.205 4.525 4.320 -0.000 0.000 0.193 191 A C 0.213 177.821 177.584 0.040 0.000 1.512 191 A CA -0.056 51.990 52.037 0.014 0.000 1.103 191 A CB 0.868 19.856 19.000 -0.019 0.000 1.331 191 A HN 0.057 nan 8.150 nan 0.000 0.501 192 S N 1.108 116.837 115.700 0.049 0.000 2.385 192 S HA 0.213 4.683 4.470 -0.000 0.000 0.191 192 S C 0.404 175.013 174.600 0.014 0.000 1.196 192 S CA -0.364 57.855 58.200 0.031 0.000 1.178 192 S CB 0.158 63.356 63.200 -0.003 0.000 1.258 192 S HN 0.591 nan 8.310 nan 0.000 0.430 193 H N 1.145 120.214 119.070 -0.001 0.000 2.489 193 H HA -0.083 4.473 4.556 -0.000 0.000 0.293 193 H C 1.753 177.069 175.328 -0.020 0.000 1.066 193 H CA 1.802 57.842 56.048 -0.013 0.000 1.305 193 H CB -0.637 29.108 29.762 -0.028 0.000 1.386 193 H HN 0.597 nan 8.280 nan 0.000 0.551 194 T N -1.339 112.898 114.554 -0.529 0.000 2.937 194 T HA 0.313 4.663 4.350 -0.000 0.000 0.260 194 T C 1.356 176.057 174.700 0.002 0.000 1.051 194 T CA 0.393 62.300 62.100 -0.320 0.000 1.141 194 T CB -0.575 68.090 68.868 -0.337 0.000 0.879 194 T HN 0.546 nan 8.240 nan 0.000 0.459 195 A N 3.089 125.937 122.820 0.046 0.000 2.475 195 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 195 A C -2.100 175.600 177.584 0.194 0.000 1.087 195 A CA -1.033 51.078 52.037 0.124 0.000 0.779 195 A CB -0.725 18.293 19.000 0.031 0.000 1.036 195 A HN 0.372 nan 8.150 nan 0.000 0.506 196 P HA 0.027 nan 4.420 nan 0.000 0.265 196 P C -0.378 177.000 177.300 0.130 0.000 1.187 196 P CA 0.264 63.480 63.100 0.194 0.000 0.766 196 P CB 0.332 32.099 31.700 0.111 0.000 0.820 197 Q N 2.083 121.991 119.800 0.181 0.000 2.299 197 Q HA 0.381 4.721 4.340 -0.000 0.000 0.246 197 Q C -1.422 174.521 176.000 -0.095 0.000 0.935 197 Q CA -0.482 55.372 55.803 0.086 0.000 0.887 197 Q CB 0.628 29.465 28.738 0.165 0.000 1.223 197 Q HN 0.177 nan 8.270 nan 0.000 0.439 198 V N 4.939 124.774 119.914 -0.132 0.000 2.483 198 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 198 V C -0.643 175.417 176.094 -0.058 0.000 1.027 198 V CA -0.689 61.446 62.300 -0.275 0.000 0.855 198 V CB 1.483 33.045 31.823 -0.435 0.000 0.995 198 V HN 0.731 nan 8.190 nan 0.000 0.424 199 L N 4.441 125.659 121.223 -0.007 0.000 2.331 199 L HA 0.721 5.061 4.340 -0.000 0.000 0.268 199 L C -0.775 176.232 176.870 0.229 0.000 1.015 199 L CA -0.385 54.516 54.840 0.102 0.000 0.807 199 L CB 1.625 43.729 42.059 0.074 0.000 1.293 199 L HN 0.616 nan 8.230 nan 0.000 0.451 200 F N 0.236 120.244 119.950 0.096 0.000 2.605 200 F HA 0.589 5.116 4.527 0.000 0.000 0.320 200 F C -0.842 175.061 175.800 0.173 0.000 1.159 200 F CA -0.402 57.691 58.000 0.155 0.000 0.999 200 F CB 1.841 40.933 39.000 0.155 0.000 1.258 200 F HN 0.303 nan 8.300 nan 0.000 0.464 201 S N 4.100 119.305 115.700 -0.826 0.000 2.502 201 S HA 0.467 4.937 4.470 -0.000 0.000 0.304 201 S C -1.791 172.359 174.600 -0.749 0.000 1.097 201 S CA -0.387 57.459 58.200 -0.590 0.000 1.045 201 S CB 0.495 63.568 63.200 -0.211 0.000 1.019 201 S HN 0.864 nan 8.310 nan 0.000 0.481 202 H N 3.380 122.150 119.070 -0.499 0.000 2.467 202 H HA 0.578 5.134 4.556 -0.000 0.000 0.326 202 H C 0.890 176.234 175.328 0.027 0.000 1.094 202 H CA 0.454 56.421 56.048 -0.135 0.000 1.253 202 H CB 0.806 30.639 29.762 0.118 0.000 1.439 202 H HN 0.946 nan 8.280 nan 0.000 0.479 203 R N 1.886 122.181 120.500 -0.342 0.000 3.569 203 R HA -0.180 4.160 4.340 -0.000 0.000 0.372 203 R C -0.915 175.377 176.300 -0.014 0.000 0.548 203 R CA 1.835 57.768 56.100 -0.277 0.000 1.528 203 R CB -1.132 28.884 30.300 -0.474 0.000 1.868 203 R HN 0.758 nan 8.270 nan 0.000 0.376 204 E N 1.209 121.406 120.200 -0.005 0.000 2.317 204 E HA 0.451 4.801 4.350 -0.000 0.000 0.270 204 E C -2.676 173.746 176.600 -0.297 0.000 0.885 204 E CA -2.152 54.216 56.400 -0.053 0.000 0.760 204 E CB 2.674 32.313 29.700 -0.102 0.000 1.227 204 E HN 0.087 nan 8.360 nan 0.000 0.434 205 P HA 0.195 nan 4.420 nan 0.000 0.274 205 P C -2.618 174.281 177.300 -0.669 0.000 1.256 205 P CA -1.571 60.656 63.100 -1.456 0.000 0.795 205 P CB -0.268 30.739 31.700 -1.155 0.000 1.038 206 P HA 0.179 nan 4.420 nan 0.000 0.271 206 P C 1.352 178.507 177.300 -0.243 0.000 1.216 206 P CA -0.081 62.849 63.100 -0.284 0.000 0.771 206 P CB 0.198 31.779 31.700 -0.198 0.000 0.864 207 L N 1.814 122.938 121.223 -0.165 0.000 2.149 207 L HA -0.336 4.004 4.340 -0.000 0.000 0.223 207 L C 1.847 178.643 176.870 -0.124 0.000 1.089 207 L CA 1.782 56.546 54.840 -0.127 0.000 0.800 207 L CB -0.893 41.116 42.059 -0.083 0.000 0.897 207 L HN 0.434 nan 8.230 nan 0.000 0.443 208 E N -0.133 119.993 120.200 -0.124 0.000 2.273 208 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 208 E C 1.752 178.268 176.600 -0.140 0.000 1.002 208 E CA 1.010 57.344 56.400 -0.110 0.000 0.828 208 E CB -0.113 29.527 29.700 -0.101 0.000 0.747 208 E HN 0.541 nan 8.360 nan 0.000 0.491 209 L N -0.461 120.639 121.223 -0.204 0.000 2.808 209 L HA 0.242 4.582 4.340 -0.000 0.000 0.246 209 L C 1.761 178.533 176.870 -0.164 0.000 1.153 209 L CA -0.132 54.574 54.840 -0.223 0.000 0.956 209 L CB 0.143 41.968 42.059 -0.390 0.000 1.270 209 L HN -0.065 nan 8.230 nan 0.000 0.528 210 K N 0.632 120.946 120.400 -0.143 0.000 2.439 210 K HA -0.138 4.182 4.320 -0.000 0.000 0.197 210 K C 1.216 177.778 176.600 -0.063 0.000 1.041 210 K CA 0.821 57.044 56.287 -0.106 0.000 0.970 210 K CB 0.247 32.688 32.500 -0.097 0.000 0.773 210 K HN 0.259 nan 8.250 nan 0.000 0.479 211 D N 0.594 120.961 120.400 -0.056 0.000 2.327 211 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 211 D C 0.433 176.723 176.300 -0.016 0.000 0.989 211 D CA 0.439 54.421 54.000 -0.030 0.000 0.873 211 D CB 0.461 41.245 40.800 -0.027 0.000 0.955 211 D HN 0.271 nan 8.370 nan 0.000 0.515 212 T N -0.501 114.040 114.554 -0.022 0.000 2.847 212 T HA 0.073 4.423 4.350 -0.000 0.000 0.279 212 T C 0.888 175.605 174.700 0.029 0.000 0.984 212 T CA -0.686 61.421 62.100 0.011 0.000 0.988 212 T CB 1.402 70.279 68.868 0.014 0.000 1.040 212 T HN -0.075 nan 8.240 nan 0.000 0.528 213 D N 0.186 120.623 120.400 0.062 0.000 2.355 213 D HA 0.097 4.737 4.640 -0.000 0.000 0.253 213 D C 0.889 177.256 176.300 0.111 0.000 1.187 213 D CA -0.212 53.833 54.000 0.074 0.000 0.900 213 D CB -0.992 39.855 40.800 0.078 0.000 0.915 213 D HN 0.792 nan 8.370 nan 0.000 0.516 214 A N 0.341 123.231 122.820 0.117 0.000 2.536 214 A HA 0.386 4.706 4.320 -0.000 0.000 0.234 214 A C 0.742 178.440 177.584 0.189 0.000 1.076 214 A CA 0.215 52.369 52.037 0.195 0.000 0.769 214 A CB 0.166 19.230 19.000 0.107 0.000 1.020 214 A HN 0.470 nan 8.150 nan 0.000 0.508 215 A N 0.657 123.639 122.820 0.271 0.000 2.322 215 A HA 0.600 4.920 4.320 -0.000 0.000 0.269 215 A C -0.204 177.523 177.584 0.239 0.000 1.094 215 A CA -0.274 51.886 52.037 0.204 0.000 0.807 215 A CB 0.439 19.530 19.000 0.152 0.000 1.047 215 A HN 1.363 nan 8.150 nan 0.000 0.487 216 V N 0.271 120.272 119.914 0.146 0.000 2.888 216 V HA 0.858 4.978 4.120 -0.000 0.000 0.309 216 V C 0.321 176.463 176.094 0.080 0.000 1.114 216 V CA 0.346 62.717 62.300 0.119 0.000 0.940 216 V CB 1.786 33.646 31.823 0.061 0.000 1.021 216 V HN 1.870 nan 8.190 nan 0.000 0.426 217 G N 1.824 110.661 108.800 0.062 0.000 2.340 217 G HA2 0.253 4.213 3.960 -0.000 0.000 0.300 217 G HA3 0.253 4.213 3.960 -0.000 0.000 0.300 217 G C -0.351 174.571 174.900 0.037 0.000 1.488 217 G CA -0.347 44.782 45.100 0.049 0.000 0.878 217 G HN 0.491 nan 8.290 nan 0.000 0.618 218 D N -0.249 120.185 120.400 0.056 0.000 2.221 218 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 218 D C 1.623 178.063 176.300 0.233 0.000 0.982 218 D CA 1.412 55.476 54.000 0.105 0.000 0.857 218 D CB 0.246 41.117 40.800 0.117 0.000 0.934 218 D HN 0.331 nan 8.370 nan 0.000 0.475 219 N N -0.568 118.260 118.700 0.215 0.000 2.236 219 N HA 0.103 4.843 4.740 -0.000 0.000 0.196 219 N C -0.136 175.604 175.510 0.384 0.000 1.114 219 N CA -0.106 53.128 53.050 0.307 0.000 0.859 219 N CB 0.638 39.266 38.487 0.236 0.000 0.982 219 N HN 0.048 nan 8.380 nan 0.000 0.493 220 I N -0.108 120.628 120.570 0.276 0.000 2.612 220 I HA 0.491 4.661 4.170 -0.000 0.000 0.295 220 I C 0.860 177.182 176.117 0.342 0.000 1.011 220 I CA -0.567 60.866 61.300 0.221 0.000 1.326 220 I CB 1.306 39.372 38.000 0.110 0.000 1.427 220 I HN -0.051 nan 8.210 nan 0.000 0.537 221 G N 4.098 113.059 108.800 0.267 0.000 2.739 221 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 221 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 221 G C -1.848 173.154 174.900 0.170 0.000 1.444 221 G CA -0.320 45.039 45.100 0.431 0.000 1.144 221 G HN 0.222 nan 8.290 nan 0.000 0.550 222 Y N 1.106 121.485 120.300 0.131 0.000 2.342 222 Y HA 0.684 5.234 4.550 0.000 0.000 0.334 222 Y C 0.144 176.191 175.900 0.245 0.000 1.067 222 Y CA -0.659 57.546 58.100 0.175 0.000 1.128 222 Y CB 2.038 40.529 38.460 0.052 0.000 1.200 222 Y HN 0.333 nan 8.280 nan 0.000 0.464 223 I N 2.199 123.090 120.570 0.535 0.000 2.498 223 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 223 I C -0.602 175.789 176.117 0.458 0.000 1.032 223 I CA -0.556 61.054 61.300 0.517 0.000 1.073 223 I CB 2.235 40.585 38.000 0.582 0.000 1.251 223 I HN 0.505 nan 8.210 nan 0.000 0.426 224 T N 5.517 120.239 114.554 0.280 0.000 2.812 224 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 224 T C -0.630 174.140 174.700 0.117 0.000 0.990 224 T CA -0.373 61.864 62.100 0.227 0.000 0.960 224 T CB 0.614 69.561 68.868 0.131 0.000 0.948 224 T HN 0.042 nan 8.240 nan 0.000 0.438 225 F N 1.754 121.722 119.950 0.030 0.000 2.432 225 F HA 0.637 5.164 4.527 -0.000 0.000 0.329 225 F C 0.014 175.787 175.800 -0.044 0.000 1.076 225 F CA -0.933 57.043 58.000 -0.040 0.000 1.018 225 F CB 1.644 40.599 39.000 -0.076 0.000 1.201 225 F HN 0.193 nan 8.300 nan 0.000 0.489 226 V N 4.932 124.880 119.914 0.057 0.000 2.398 226 V HA 0.310 4.430 4.120 -0.000 0.000 0.282 226 V C -0.409 175.545 176.094 -0.232 0.000 1.014 226 V CA -0.689 61.533 62.300 -0.130 0.000 0.838 226 V CB 1.044 32.744 31.823 -0.205 0.000 1.018 226 V HN 0.488 nan 8.190 nan 0.000 0.432 227 L N 4.763 125.887 121.223 -0.165 0.000 2.350 227 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 227 L C -0.449 176.286 176.870 -0.226 0.000 1.099 227 L CA 0.006 54.800 54.840 -0.077 0.000 0.808 227 L CB 0.778 42.792 42.059 -0.075 0.000 1.149 227 L HN 0.372 nan 8.230 nan 0.000 0.442 228 F N 1.666 121.753 119.950 0.229 0.000 2.541 228 F HA 0.394 4.921 4.527 -0.000 0.000 0.331 228 F C -1.374 174.343 175.800 -0.139 0.000 1.057 228 F CA -1.689 56.316 58.000 0.009 0.000 0.975 228 F CB 0.798 39.773 39.000 -0.042 0.000 1.246 228 F HN 0.299 nan 8.300 nan 0.000 0.484 229 P HA -0.239 nan 4.420 nan 0.000 0.218 229 P C 1.070 178.308 177.300 -0.104 0.000 1.152 229 P CA 2.106 65.192 63.100 -0.023 0.000 0.857 229 P CB -0.043 31.668 31.700 0.019 0.000 0.787 230 R N -2.126 118.254 120.500 -0.200 0.000 2.285 230 R HA -0.100 4.240 4.340 -0.000 0.000 0.213 230 R C 1.622 177.734 176.300 -0.313 0.000 1.068 230 R CA 1.325 57.251 56.100 -0.290 0.000 1.004 230 R CB -1.017 29.052 30.300 -0.385 0.000 0.873 230 R HN 0.364 nan 8.270 nan 0.000 0.467 231 H N 0.304 119.349 119.070 -0.042 0.000 2.481 231 H HA 0.093 4.649 4.556 0.000 0.000 0.291 231 H C 1.990 177.190 175.328 -0.214 0.000 1.009 231 H CA 1.563 57.556 56.048 -0.092 0.000 1.282 231 H CB -0.025 29.688 29.762 -0.081 0.000 1.457 231 H HN 0.381 nan 8.280 nan 0.000 0.525 232 T N 0.575 114.967 114.554 -0.270 0.000 3.023 232 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 232 T C 1.005 175.605 174.700 -0.165 0.000 1.093 232 T CA 0.279 62.011 62.100 -0.613 0.000 1.129 232 T CB -0.773 67.616 68.868 -0.798 0.000 0.899 232 T HN 0.401 nan 8.240 nan 0.000 0.491 233 N N 1.854 120.510 118.700 -0.072 0.000 2.273 233 N HA 0.222 4.962 4.740 -0.000 0.000 0.227 233 N C 1.039 176.582 175.510 0.054 0.000 1.292 233 N CA 0.351 53.404 53.050 0.006 0.000 0.875 233 N CB 0.292 38.776 38.487 -0.005 0.000 1.105 233 N HN 0.165 nan 8.380 nan 0.000 0.434 234 A N -0.080 122.782 122.820 0.070 0.000 2.264 234 A HA -0.043 4.277 4.320 -0.000 0.000 0.207 234 A C 1.935 179.559 177.584 0.067 0.000 1.196 234 A CA 0.866 52.953 52.037 0.085 0.000 0.778 234 A CB -1.005 18.041 19.000 0.076 0.000 0.779 234 A HN 0.717 nan 8.150 nan 0.000 0.483 235 S N -1.901 113.831 115.700 0.052 0.000 2.514 235 S HA 0.383 4.853 4.470 -0.000 0.000 0.223 235 S C 1.709 176.339 174.600 0.050 0.000 1.046 235 S CA 0.868 59.094 58.200 0.044 0.000 0.914 235 S CB 0.032 63.249 63.200 0.028 0.000 0.807 235 S HN 0.716 nan 8.310 nan 0.000 0.497 236 A N 0.902 123.756 122.820 0.056 0.000 2.108 236 A HA 0.391 4.711 4.320 -0.000 0.000 0.206 236 A C 1.729 179.368 177.584 0.092 0.000 1.212 236 A CA 0.287 52.365 52.037 0.068 0.000 0.843 236 A CB -0.386 18.658 19.000 0.073 0.000 0.902 236 A HN 0.424 nan 8.150 nan 0.000 0.477 237 R N 0.666 121.237 120.500 0.119 0.000 2.259 237 R HA -0.294 4.046 4.340 -0.000 0.000 0.247 237 R C 1.556 177.966 176.300 0.183 0.000 1.114 237 R CA 2.663 58.891 56.100 0.214 0.000 0.926 237 R CB -0.503 29.939 30.300 0.237 0.000 0.937 237 R HN 0.553 nan 8.270 nan 0.000 0.434 238 D N -0.830 119.645 120.400 0.124 0.000 2.108 238 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 238 D C 1.623 177.968 176.300 0.076 0.000 0.995 238 D CA 1.759 55.815 54.000 0.093 0.000 0.834 238 D CB -0.738 40.110 40.800 0.079 0.000 0.967 238 D HN 0.332 nan 8.370 nan 0.000 0.446 239 N N -0.053 118.689 118.700 0.069 0.000 2.137 239 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 239 N C 1.595 177.125 175.510 0.033 0.000 1.017 239 N CA 2.045 55.126 53.050 0.051 0.000 0.859 239 N CB -0.039 38.477 38.487 0.048 0.000 1.002 239 N HN -0.001 nan 8.380 nan 0.000 0.428 240 T N 0.143 114.726 114.554 0.048 0.000 2.777 240 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 240 T C 1.855 176.534 174.700 -0.035 0.000 1.040 240 T CA 1.068 63.175 62.100 0.011 0.000 1.141 240 T CB -0.207 68.693 68.868 0.054 0.000 0.868 240 T HN 0.233 nan 8.240 nan 0.000 0.444 241 I N 1.538 122.112 120.570 0.007 0.000 2.226 241 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 241 I C 2.316 178.425 176.117 -0.015 0.000 1.100 241 I CA 0.862 62.100 61.300 -0.102 0.000 1.374 241 I CB -0.305 37.693 38.000 -0.003 0.000 1.057 241 I HN 0.164 nan 8.210 nan 0.000 0.413 242 N N 0.741 119.472 118.700 0.052 0.000 2.166 242 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 242 N C 1.876 177.459 175.510 0.122 0.000 1.019 242 N CA 1.319 54.463 53.050 0.157 0.000 0.856 242 N CB -0.308 38.237 38.487 0.098 0.000 0.993 242 N HN 0.336 nan 8.380 nan 0.000 0.426 243 L N -0.291 120.923 121.223 -0.015 0.000 2.049 243 L HA -0.003 4.337 4.340 -0.000 0.000 0.203 243 L C 2.147 178.900 176.870 -0.196 0.000 1.074 243 L CA 0.409 55.179 54.840 -0.117 0.000 0.749 243 L CB -0.315 41.666 42.059 -0.130 0.000 0.907 243 L HN 0.031 nan 8.230 nan 0.000 0.439 244 I N 0.019 120.439 120.570 -0.249 0.000 2.264 244 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 244 I C 2.652 178.666 176.117 -0.171 0.000 1.111 244 I CA 1.562 62.645 61.300 -0.362 0.000 1.382 244 I CB -0.425 37.276 38.000 -0.498 0.000 1.060 244 I HN 0.388 nan 8.210 nan 0.000 0.418 245 H N -0.972 117.957 119.070 -0.235 0.000 2.556 245 H HA 0.066 4.622 4.556 -0.000 0.000 0.268 245 H C 1.357 176.546 175.328 -0.232 0.000 0.996 245 H CA 1.395 57.349 56.048 -0.157 0.000 1.157 245 H CB -0.717 28.943 29.762 -0.169 0.000 1.355 245 H HN 0.449 nan 8.280 nan 0.000 0.597 246 T N -3.462 110.710 114.554 -0.637 0.000 3.054 246 T HA 0.031 4.381 4.350 -0.000 0.000 0.255 246 T C 1.502 175.981 174.700 -0.368 0.000 1.035 246 T CA -0.399 61.347 62.100 -0.591 0.000 0.941 246 T CB -0.743 67.826 68.868 -0.498 0.000 1.026 246 T HN 0.176 nan 8.240 nan 0.000 0.533 247 F N 3.260 122.929 119.950 -0.470 0.000 2.069 247 F HA -0.028 4.499 4.527 0.000 0.000 0.298 247 F C 2.551 178.104 175.800 -0.413 0.000 1.113 247 F CA 1.307 59.033 58.000 -0.456 0.000 1.214 247 F CB -0.219 38.356 39.000 -0.709 0.000 0.978 247 F HN 0.013 nan 8.300 nan 0.000 0.474 248 R N 0.924 120.951 120.500 -0.789 0.000 2.096 248 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 248 R C 1.845 177.894 176.300 -0.419 0.000 1.139 248 R CA 2.371 58.074 56.100 -0.660 0.000 0.952 248 R CB -1.214 28.821 30.300 -0.443 0.000 0.854 248 R HN 0.366 nan 8.270 nan 0.000 0.436 249 D N -0.696 119.455 120.400 -0.414 0.000 2.178 249 D HA -0.176 4.464 4.640 -0.000 0.000 0.202 249 D C 1.731 177.810 176.300 -0.368 0.000 0.974 249 D CA 0.895 54.640 54.000 -0.425 0.000 0.841 249 D CB -0.433 39.933 40.800 -0.722 0.000 0.953 249 D HN 0.291 nan 8.370 nan 0.000 0.478 250 Y N 1.497 121.509 120.300 -0.480 0.000 2.165 250 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 250 Y C 2.175 177.929 175.900 -0.243 0.000 1.155 250 Y CA 1.095 59.013 58.100 -0.304 0.000 1.164 250 Y CB -0.273 38.061 38.460 -0.210 0.000 0.978 250 Y HN -0.076 nan 8.280 nan 0.000 0.513 251 L N -0.522 120.422 121.223 -0.466 0.000 2.005 251 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 251 L C 2.413 178.954 176.870 -0.548 0.000 1.072 251 L CA 1.992 56.486 54.840 -0.576 0.000 0.744 251 L CB -1.065 40.502 42.059 -0.820 0.000 0.895 251 L HN 0.271 nan 8.230 nan 0.000 0.433 252 H N -1.846 117.014 119.070 -0.350 0.000 2.389 252 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 252 H C 2.060 177.237 175.328 -0.251 0.000 1.081 252 H CA 1.994 57.892 56.048 -0.251 0.000 1.345 252 H CB -0.348 29.281 29.762 -0.223 0.000 1.393 252 H HN 0.532 nan 8.280 nan 0.000 0.520 253 Y N 1.536 121.634 120.300 -0.337 0.000 2.181 253 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 253 Y C 2.517 178.116 175.900 -0.502 0.000 1.146 253 Y CA 1.601 59.455 58.100 -0.410 0.000 1.164 253 Y CB -0.430 37.715 38.460 -0.525 0.000 0.982 253 Y HN 0.184 nan 8.280 nan 0.000 0.515 254 H N -0.022 118.696 119.070 -0.586 0.000 2.462 254 H HA -0.048 4.508 4.556 0.000 0.000 0.292 254 H C 2.377 177.319 175.328 -0.644 0.000 1.049 254 H CA 1.688 57.308 56.048 -0.712 0.000 1.334 254 H CB -0.088 29.213 29.762 -0.768 0.000 1.404 254 H HN 0.448 nan 8.280 nan 0.000 0.544 255 I N 0.577 120.837 120.570 -0.517 0.000 2.315 255 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 255 I C 2.248 178.257 176.117 -0.181 0.000 1.117 255 I CA 1.146 62.257 61.300 -0.316 0.000 1.404 255 I CB -0.053 37.817 38.000 -0.217 0.000 1.071 255 I HN 0.130 nan 8.210 nan 0.000 0.419 256 K N 0.056 120.317 120.400 -0.231 0.000 2.031 256 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 256 K C 2.189 178.659 176.600 -0.217 0.000 1.049 256 K CA 1.343 57.518 56.287 -0.187 0.000 0.939 256 K CB -0.253 32.149 32.500 -0.163 0.000 0.717 256 K HN 0.324 nan 8.250 nan 0.000 0.438 257 C N 0.526 119.616 119.300 -0.350 0.000 2.419 257 C HA -0.068 4.392 4.460 -0.000 0.000 0.281 257 C C 2.975 177.913 174.990 -0.088 0.000 1.336 257 C CA 0.854 59.711 59.018 -0.270 0.000 1.770 257 C CB -0.742 26.736 27.740 -0.437 0.000 1.929 257 C HN 0.529 nan 8.230 nan 0.000 0.509 258 S N 0.402 116.070 115.700 -0.053 0.000 2.368 258 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 258 S C 1.935 176.554 174.600 0.031 0.000 1.029 258 S CA 1.303 59.551 58.200 0.079 0.000 0.988 258 S CB -0.151 63.159 63.200 0.184 0.000 0.838 258 S HN 0.667 nan 8.310 nan 0.000 0.462 259 K N 0.909 121.262 120.400 -0.078 0.000 2.097 259 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 259 K C 2.406 178.798 176.600 -0.346 0.000 1.050 259 K CA 1.008 57.165 56.287 -0.218 0.000 0.938 259 K CB -0.359 31.995 32.500 -0.243 0.000 0.718 259 K HN 0.423 nan 8.250 nan 0.000 0.442 260 A N 1.022 123.732 122.820 -0.185 0.000 1.933 260 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 260 A C 2.073 179.661 177.584 0.008 0.000 1.175 260 A CA 1.338 53.329 52.037 -0.076 0.000 0.628 260 A CB -0.690 18.303 19.000 -0.012 0.000 0.814 260 A HN 0.412 nan 8.150 nan 0.000 0.444 261 Y N 0.416 120.680 120.300 -0.060 0.000 2.200 261 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 261 Y C 1.974 177.868 175.900 -0.010 0.000 1.137 261 Y CA 1.149 59.236 58.100 -0.022 0.000 1.163 261 Y CB -0.125 38.322 38.460 -0.023 0.000 0.988 261 Y HN 0.222 nan 8.280 nan 0.000 0.518 262 I N 0.192 120.637 120.570 -0.208 0.000 2.264 262 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 262 I C 2.308 178.342 176.117 -0.138 0.000 1.111 262 I CA 1.650 62.815 61.300 -0.225 0.000 1.382 262 I CB -1.582 36.357 38.000 -0.102 0.000 1.060 262 I HN 0.432 nan 8.210 nan 0.000 0.418 263 H N 0.177 119.155 119.070 -0.152 0.000 2.353 263 H HA -0.154 4.402 4.556 0.000 0.000 0.300 263 H C 2.306 177.543 175.328 -0.152 0.000 1.090 263 H CA 1.850 57.829 56.048 -0.116 0.000 1.327 263 H CB 0.193 29.916 29.762 -0.066 0.000 1.383 263 H HN 0.428 nan 8.280 nan 0.000 0.508 264 T N -0.727 113.783 114.554 -0.075 0.000 2.915 264 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 264 T C 1.951 176.538 174.700 -0.189 0.000 1.071 264 T CA 0.616 62.644 62.100 -0.120 0.000 1.132 264 T CB 0.009 68.815 68.868 -0.104 0.000 0.878 264 T HN 0.268 nan 8.240 nan 0.000 0.479 265 R N 0.371 120.688 120.500 -0.305 0.000 2.066 265 R HA 0.138 4.478 4.340 -0.000 0.000 0.232 265 R C 2.723 178.923 176.300 -0.167 0.000 1.131 265 R CA 1.650 57.593 56.100 -0.261 0.000 0.955 265 R CB -0.437 29.675 30.300 -0.313 0.000 0.851 265 R HN 0.457 nan 8.270 nan 0.000 0.432 266 M N -0.006 119.520 119.600 -0.124 0.000 2.159 266 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 266 M C 2.234 178.475 176.300 -0.099 0.000 1.063 266 M CA 1.642 56.889 55.300 -0.089 0.000 1.110 266 M CB -0.298 32.284 32.600 -0.029 0.000 1.374 266 M HN 0.093 nan 8.290 nan 0.000 0.411 267 R N 0.324 120.767 120.500 -0.094 0.000 2.081 267 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 267 R C 2.420 178.663 176.300 -0.094 0.000 1.131 267 R CA 1.532 57.581 56.100 -0.085 0.000 0.960 267 R CB -0.582 29.675 30.300 -0.072 0.000 0.856 267 R HN 0.375 nan 8.270 nan 0.000 0.436 268 A N 1.432 124.187 122.820 -0.108 0.000 1.902 268 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 268 A C 2.085 179.568 177.584 -0.168 0.000 1.181 268 A CA 1.500 53.469 52.037 -0.114 0.000 0.623 268 A CB -0.260 18.677 19.000 -0.105 0.000 0.818 268 A HN 0.064 nan 8.150 nan 0.000 0.443 269 K N -0.430 119.837 120.400 -0.222 0.000 2.001 269 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 269 K C 2.048 178.367 176.600 -0.469 0.000 1.048 269 K CA 2.188 58.239 56.287 -0.394 0.000 0.932 269 K CB -0.938 31.318 32.500 -0.406 0.000 0.715 269 K HN 0.409 nan 8.250 nan 0.000 0.437 270 T N -0.155 114.252 114.554 -0.245 0.000 2.720 270 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 270 T C 1.951 176.629 174.700 -0.037 0.000 1.037 270 T CA 1.721 63.774 62.100 -0.078 0.000 1.144 270 T CB -0.593 68.265 68.868 -0.018 0.000 0.864 270 T HN 0.330 nan 8.240 nan 0.000 0.444 271 S N 0.791 116.449 115.700 -0.069 0.000 2.370 271 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 271 S C 1.764 176.348 174.600 -0.026 0.000 1.033 271 S CA 1.566 59.744 58.200 -0.037 0.000 1.011 271 S CB -0.565 62.606 63.200 -0.048 0.000 0.852 271 S HN 0.391 nan 8.310 nan 0.000 0.457 272 D N 0.440 120.789 120.400 -0.087 0.000 2.117 272 D HA -0.034 4.606 4.640 -0.000 0.000 0.198 272 D C 1.707 178.053 176.300 0.078 0.000 0.982 272 D CA 1.048 55.016 54.000 -0.053 0.000 0.828 272 D CB -0.577 40.140 40.800 -0.138 0.000 0.967 272 D HN 0.534 nan 8.370 nan 0.000 0.464 273 F N 0.648 120.591 119.950 -0.011 0.000 2.126 273 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 273 F C 2.348 178.142 175.800 -0.009 0.000 1.096 273 F CA 0.279 58.273 58.000 -0.010 0.000 1.255 273 F CB -0.082 38.912 39.000 -0.011 0.000 0.997 273 F HN -0.056 nan 8.300 nan 0.000 0.479 274 L N -0.111 121.224 121.223 0.187 0.000 2.141 274 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 274 L C 2.260 179.172 176.870 0.068 0.000 1.094 274 L CA 1.297 56.196 54.840 0.098 0.000 0.763 274 L CB -0.587 41.509 42.059 0.062 0.000 0.908 274 L HN 0.125 nan 8.230 nan 0.000 0.437 275 K N -0.296 120.143 120.400 0.065 0.000 2.057 275 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 275 K C 2.083 178.713 176.600 0.050 0.000 1.050 275 K CA 1.024 57.338 56.287 0.044 0.000 0.935 275 K CB -0.148 32.371 32.500 0.032 0.000 0.715 275 K HN 0.098 nan 8.250 nan 0.000 0.439 276 V N 2.167 122.127 119.914 0.077 0.000 2.261 276 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 276 V C 2.322 178.440 176.094 0.040 0.000 1.047 276 V CA 1.494 63.832 62.300 0.064 0.000 1.015 276 V CB -0.414 31.466 31.823 0.094 0.000 0.642 276 V HN 0.310 nan 8.190 nan 0.000 0.446 277 L N 0.426 121.674 121.223 0.041 0.000 2.021 277 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 277 L C 2.408 179.286 176.870 0.013 0.000 1.074 277 L CA 1.883 56.731 54.840 0.015 0.000 0.760 277 L CB -0.544 41.523 42.059 0.013 0.000 0.889 277 L HN 0.472 nan 8.230 nan 0.000 0.433 278 N N -0.247 118.465 118.700 0.020 0.000 2.512 278 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 278 N C 1.452 176.969 175.510 0.011 0.000 1.073 278 N CA 0.719 53.777 53.050 0.014 0.000 0.911 278 N CB -0.079 38.417 38.487 0.015 0.000 0.964 278 N HN 0.387 nan 8.380 nan 0.000 0.447 279 R N 0.236 120.744 120.500 0.014 0.000 2.310 279 R HA 0.197 4.537 4.340 -0.000 0.000 0.202 279 R C 1.184 177.488 176.300 0.007 0.000 0.933 279 R CA 0.042 56.149 56.100 0.011 0.000 1.054 279 R CB 0.263 30.572 30.300 0.015 0.000 0.985 279 R HN 0.077 nan 8.270 nan 0.000 0.489 280 A N 0.707 123.530 122.820 0.005 0.000 2.275 280 A HA 0.112 4.432 4.320 -0.000 0.000 0.212 280 A C 0.599 178.183 177.584 -0.001 0.000 1.201 280 A CA -0.048 51.989 52.037 0.000 0.000 0.843 280 A CB 0.162 19.160 19.000 -0.004 0.000 0.873 280 A HN 0.080 nan 8.150 nan 0.000 0.492 281 R N 0.901 121.401 120.500 0.001 0.000 2.410 281 R HA 0.432 4.772 4.340 -0.000 0.000 0.288 281 R C -2.100 174.200 176.300 0.001 0.000 1.051 281 R CA -1.460 54.641 56.100 0.001 0.000 1.021 281 R CB 0.228 30.529 30.300 0.002 0.000 1.032 281 R HN 0.195 nan 8.270 nan 0.000 0.481 282 P HA 0.000 nan 4.420 nan 0.000 0.216 282 P CA 0.000 63.100 63.100 0.000 0.000 0.800 282 P CB 0.000 31.700 31.700 -0.000 0.000 0.726