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 3hn2_1_D DATA FIRST_RESID 1 DATA SEQUENCE LRIAIVGAGA LGLYYGALLQ RSGEDVHFLL RRDYEAIAGN GLKVFSINGD DATA SEQUENCE FTLPHVKGYR APEEIGPMDL VLVGLKTFAN SRYEELIRPL VEEGTQILTL DATA SEQUENCE QNGLGNEEAL ATLFGAERII GGVAFLCSNR GEPGEVHHLG AGRIILGEFL DATA SEQUENCE PRDTGRIEEL AAMFRQAGVD CRTTDDLKRA RWEKLVWNIP FNGLCALLQQ DATA SEQUENCE PVNLILARDV SRKLVRGIML EVIAGANAQG LATFIADGYV DDMLEFTDAM DATA SEQUENCE GEYKPSMEID REEGRPLEIA AIFRTPLAYG AREGIAMPRV EMLATLLEQA DATA SEQUENCE T 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.851 176.870 -0.032 0.000 1.165 1 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 1 L CB 0.000 42.020 42.059 -0.066 0.000 0.961 2 R N 2.772 123.267 120.500 -0.008 0.000 2.254 2 R HA 0.769 5.108 4.340 -0.001 0.000 0.318 2 R C -1.017 175.288 176.300 0.009 0.000 1.031 2 R CA -0.617 55.509 56.100 0.044 0.000 0.905 2 R CB 1.571 31.921 30.300 0.084 0.000 1.050 2 R HN 0.304 nan 8.270 nan 0.000 0.456 3 I N 1.873 122.459 120.570 0.027 0.000 2.474 3 I HA 0.367 4.536 4.170 -0.001 0.000 0.294 3 I C -0.386 175.710 176.117 -0.036 0.000 1.005 3 I CA -0.405 60.863 61.300 -0.054 0.000 1.113 3 I CB 2.121 40.040 38.000 -0.135 0.000 1.289 3 I HN 0.819 nan 8.210 nan 0.000 0.436 4 A N 7.205 129.980 122.820 -0.075 0.000 2.303 4 A HA 0.727 5.046 4.320 -0.001 0.000 0.320 4 A C -0.687 176.840 177.584 -0.097 0.000 1.192 4 A CA -0.476 51.515 52.037 -0.077 0.000 0.821 4 A CB 0.440 19.392 19.000 -0.080 0.000 1.188 4 A HN 0.498 nan 8.150 nan 0.000 0.492 5 I N 4.243 124.735 120.570 -0.129 0.000 2.287 5 I HA 0.174 4.344 4.170 -0.001 0.000 0.290 5 I C -0.274 175.875 176.117 0.055 0.000 1.069 5 I CA -0.221 61.043 61.300 -0.060 0.000 1.237 5 I CB 0.607 38.523 38.000 -0.141 0.000 1.418 5 I HN 0.252 nan 8.210 nan 0.000 0.481 6 V N 6.346 126.292 119.914 0.053 0.000 2.348 6 V HA 0.699 4.819 4.120 -0.001 0.000 0.270 6 V C 0.978 177.130 176.094 0.097 0.000 1.037 6 V CA 0.308 62.654 62.300 0.077 0.000 0.872 6 V CB 0.697 32.555 31.823 0.058 0.000 1.002 6 V HN 1.067 nan 8.190 nan 0.000 0.464 7 G N 3.313 112.180 108.800 0.112 0.000 3.345 7 G HA2 0.265 4.225 3.960 -0.001 0.000 0.199 7 G HA3 0.265 4.225 3.960 -0.001 0.000 0.199 7 G C 0.603 175.573 174.900 0.117 0.000 1.057 7 G CA 0.611 45.770 45.100 0.098 0.000 0.865 7 G HN 1.776 nan 8.290 nan 0.000 0.449 8 A N -0.331 122.589 122.820 0.166 0.000 5.391 8 A HA 0.368 4.688 4.320 -0.001 0.000 0.315 8 A C 2.166 179.835 177.584 0.142 0.000 1.874 8 A CA 3.034 55.181 52.037 0.182 0.000 0.714 8 A CB -1.693 17.397 19.000 0.149 0.000 1.335 8 A HN 3.008 nan 8.150 nan 0.000 0.382 9 G N -3.288 105.578 108.800 0.110 0.000 2.645 9 G HA2 0.266 4.226 3.960 -0.001 0.000 0.239 9 G HA3 0.266 4.226 3.960 -0.001 0.000 0.239 9 G C 0.982 175.940 174.900 0.097 0.000 1.331 9 G CA 2.059 47.215 45.100 0.093 0.000 0.890 9 G HN 2.584 nan 8.290 nan 0.000 0.572 10 A N -0.926 121.945 122.820 0.085 0.000 1.841 10 A HA 0.282 4.602 4.320 -0.001 0.000 0.214 10 A C 2.639 180.273 177.584 0.084 0.000 1.195 10 A CA 3.351 55.432 52.037 0.074 0.000 0.611 10 A CB -0.491 18.543 19.000 0.056 0.000 0.835 10 A HN 2.045 nan 8.150 nan 0.000 0.443 11 L N -2.070 119.208 121.223 0.092 0.000 2.375 11 L HA 0.365 4.705 4.340 -0.001 0.000 0.215 11 L C 2.035 179.029 176.870 0.205 0.000 1.108 11 L CA 1.625 56.524 54.840 0.098 0.000 0.830 11 L CB -0.687 41.447 42.059 0.125 0.000 0.959 11 L HN 0.169 nan 8.230 nan 0.000 0.457 12 G N 0.785 109.712 108.800 0.211 0.000 2.404 12 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.214 12 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.214 12 G C 1.493 176.585 174.900 0.320 0.000 1.189 12 G CA 0.968 46.220 45.100 0.254 0.000 0.789 12 G HN 0.365 nan 8.290 nan 0.000 0.533 13 L N -0.824 120.578 121.223 0.297 0.000 2.083 13 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 13 L C 2.590 179.633 176.870 0.289 0.000 1.083 13 L CA 1.210 56.244 54.840 0.324 0.000 0.752 13 L CB -0.451 41.672 42.059 0.106 0.000 0.899 13 L HN 0.322 nan 8.230 nan 0.000 0.433 14 Y N -0.215 120.125 120.300 0.066 0.000 2.109 14 Y HA -0.301 4.249 4.550 -0.001 0.000 0.285 14 Y C 2.460 178.400 175.900 0.067 0.000 1.131 14 Y CA 1.494 59.580 58.100 -0.025 0.000 1.121 14 Y CB -0.595 37.746 38.460 -0.198 0.000 0.987 14 Y HN 0.022 nan 8.280 nan 0.000 0.495 15 Y N 0.306 120.592 120.300 -0.025 0.000 2.333 15 Y HA -0.019 4.531 4.550 -0.001 0.000 0.290 15 Y C 2.683 178.586 175.900 0.005 0.000 1.144 15 Y CA 0.943 59.007 58.100 -0.060 0.000 1.228 15 Y CB -1.166 37.387 38.460 0.156 0.000 0.985 15 Y HN 0.253 nan 8.280 nan 0.000 0.542 16 G N -0.656 108.291 108.800 0.246 0.000 2.402 16 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.216 16 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.216 16 G C 1.933 176.996 174.900 0.270 0.000 1.162 16 G CA 0.929 46.122 45.100 0.155 0.000 0.777 16 G HN 0.453 nan 8.290 nan 0.000 0.539 17 A N 0.549 123.575 122.820 0.343 0.000 1.898 17 A HA 0.178 4.497 4.320 -0.001 0.000 0.216 17 A C 2.397 180.108 177.584 0.212 0.000 1.181 17 A CA 1.011 53.234 52.037 0.311 0.000 0.620 17 A CB -0.409 18.743 19.000 0.253 0.000 0.819 17 A HN 0.326 nan 8.150 nan 0.000 0.442 18 L N -0.661 120.613 121.223 0.086 0.000 2.131 18 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 18 L C 2.495 179.318 176.870 -0.080 0.000 1.092 18 L CA 0.799 55.609 54.840 -0.050 0.000 0.759 18 L CB -0.399 41.577 42.059 -0.138 0.000 0.903 18 L HN 0.389 nan 8.230 nan 0.000 0.435 19 L N -0.491 120.695 121.223 -0.061 0.000 2.072 19 L HA -0.213 4.126 4.340 -0.001 0.000 0.205 19 L C 2.701 179.513 176.870 -0.097 0.000 1.079 19 L CA 1.363 56.127 54.840 -0.126 0.000 0.752 19 L CB -0.311 41.637 42.059 -0.185 0.000 0.906 19 L HN 0.399 nan 8.230 nan 0.000 0.436 20 Q N -0.684 119.094 119.800 -0.037 0.000 2.311 20 Q HA -0.153 4.187 4.340 -0.001 0.000 0.203 20 Q C 2.226 178.209 176.000 -0.028 0.000 0.954 20 Q CA 0.656 56.446 55.803 -0.022 0.000 0.885 20 Q CB -0.130 28.627 28.738 0.032 0.000 0.963 20 Q HN 0.211 nan 8.270 nan 0.000 0.471 21 R N 0.986 121.457 120.500 -0.050 0.000 2.148 21 R HA -0.048 4.292 4.340 -0.001 0.000 0.223 21 R C 1.748 177.963 176.300 -0.141 0.000 1.088 21 R CA 1.551 57.572 56.100 -0.130 0.000 0.985 21 R CB -0.060 30.044 30.300 -0.326 0.000 0.880 21 R HN 0.490 nan 8.270 nan 0.000 0.451 22 S N -1.557 114.067 115.700 -0.127 0.000 2.575 22 S HA 0.150 4.620 4.470 -0.001 0.000 0.215 22 S C 0.796 175.343 174.600 -0.088 0.000 0.966 22 S CA 0.389 58.523 58.200 -0.110 0.000 0.911 22 S CB 0.629 63.761 63.200 -0.113 0.000 0.780 22 S HN 0.418 nan 8.310 nan 0.000 0.514 23 G N 0.244 108.997 108.800 -0.078 0.000 2.526 23 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.225 23 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.225 23 G C -0.565 174.294 174.900 -0.069 0.000 1.120 23 G CA -0.279 44.784 45.100 -0.062 0.000 0.904 23 G HN 0.528 nan 8.290 nan 0.000 0.498 24 E N -0.280 119.871 120.200 -0.081 0.000 2.256 24 E HA 0.511 4.861 4.350 -0.001 0.000 0.267 24 E C -0.547 175.998 176.600 -0.091 0.000 0.892 24 E CA -0.857 55.487 56.400 -0.092 0.000 0.775 24 E CB 1.250 30.872 29.700 -0.131 0.000 1.207 24 E HN 0.092 nan 8.360 nan 0.000 0.420 25 D N 2.378 122.730 120.400 -0.080 0.000 2.441 25 D HA 0.107 4.746 4.640 -0.001 0.000 0.243 25 D C -1.173 175.020 176.300 -0.177 0.000 1.257 25 D CA 0.063 54.000 54.000 -0.105 0.000 1.027 25 D CB -0.039 40.758 40.800 -0.005 0.000 1.084 25 D HN 0.024 nan 8.370 nan 0.000 0.514 26 V N 5.677 125.441 119.914 -0.252 0.000 2.333 26 V HA 0.199 4.318 4.120 -0.001 0.000 0.274 26 V C 0.183 176.048 176.094 -0.382 0.000 1.028 26 V CA -0.741 61.380 62.300 -0.298 0.000 0.851 26 V CB 1.066 32.711 31.823 -0.297 0.000 1.000 26 V HN 0.464 nan 8.190 nan 0.000 0.456 27 H N 4.957 123.934 119.070 -0.157 0.000 2.519 27 H HA 0.439 4.995 4.556 -0.001 0.000 0.316 27 H C -0.836 174.442 175.328 -0.084 0.000 1.065 27 H CA -0.282 55.781 56.048 0.025 0.000 1.264 27 H CB 1.363 31.179 29.762 0.091 0.000 1.413 27 H HN 0.439 nan 8.280 nan 0.000 0.465 28 F N 1.981 122.078 119.950 0.245 0.000 2.399 28 F HA 0.206 4.732 4.527 -0.001 0.000 0.328 28 F C 0.198 176.136 175.800 0.231 0.000 1.084 28 F CA -0.944 57.165 58.000 0.180 0.000 1.053 28 F CB 1.234 40.299 39.000 0.109 0.000 1.209 28 F HN 0.292 nan 8.300 nan 0.000 0.502 29 L N 4.649 126.086 121.223 0.357 0.000 2.366 29 L HA 0.473 4.812 4.340 -0.001 0.000 0.266 29 L C -1.459 175.553 176.870 0.237 0.000 1.010 29 L CA -0.315 54.684 54.840 0.265 0.000 0.879 29 L CB 0.048 42.204 42.059 0.162 0.000 1.228 29 L HN 0.318 nan 8.230 nan 0.000 0.439 30 L N 4.421 125.790 121.223 0.244 0.000 2.358 30 L HA 0.619 4.959 4.340 -0.001 0.000 0.268 30 L C 1.014 177.976 176.870 0.153 0.000 1.032 30 L CA -0.245 54.711 54.840 0.193 0.000 0.805 30 L CB 1.422 43.597 42.059 0.195 0.000 1.253 30 L HN 0.780 nan 8.230 nan 0.000 0.452 31 R N -0.753 119.821 120.500 0.124 0.000 2.725 31 R HA 0.306 4.646 4.340 -0.001 0.000 0.207 31 R C 1.461 177.817 176.300 0.094 0.000 0.924 31 R CA -0.316 55.840 56.100 0.094 0.000 1.098 31 R CB 0.245 30.589 30.300 0.073 0.000 1.602 31 R HN 0.377 nan 8.270 nan 0.000 0.615 32 R N 1.094 121.649 120.500 0.092 0.000 2.066 32 R HA 0.025 4.364 4.340 -0.001 0.000 0.224 32 R C -0.306 176.043 176.300 0.082 0.000 1.122 32 R CA 1.719 57.866 56.100 0.078 0.000 0.974 32 R CB 0.101 30.441 30.300 0.067 0.000 0.871 32 R HN 0.393 nan 8.270 nan 0.000 0.435 33 D N -1.143 119.308 120.400 0.085 0.000 2.963 33 D HA -0.009 4.630 4.640 -0.001 0.000 0.361 33 D C 0.170 176.516 176.300 0.077 0.000 1.317 33 D CA -0.461 53.577 54.000 0.062 0.000 0.832 33 D CB -0.254 40.558 40.800 0.021 0.000 1.135 33 D HN 0.142 nan 8.370 nan 0.000 0.476 34 Y N 1.924 122.228 120.300 0.007 0.000 2.293 34 Y HA -0.196 4.354 4.550 -0.001 0.000 0.291 34 Y C 2.000 177.893 175.900 -0.012 0.000 1.137 34 Y CA 1.734 59.836 58.100 0.003 0.000 1.202 34 Y CB 0.381 38.854 38.460 0.022 0.000 0.990 34 Y HN 0.180 nan 8.280 nan 0.000 0.537 35 E N -0.028 120.172 120.200 -0.000 0.000 2.072 35 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 35 E C 1.956 178.488 176.600 -0.112 0.000 0.985 35 E CA 1.172 57.532 56.400 -0.066 0.000 0.801 35 E CB -0.472 29.245 29.700 0.028 0.000 0.750 35 E HN 0.419 nan 8.360 nan 0.000 0.452 36 A N 0.375 123.149 122.820 -0.077 0.000 2.275 36 A HA 0.268 4.588 4.320 -0.001 0.000 0.212 36 A C 1.843 179.366 177.584 -0.102 0.000 1.201 36 A CA -0.065 51.930 52.037 -0.070 0.000 0.843 36 A CB -0.122 18.858 19.000 -0.034 0.000 0.873 36 A HN 0.242 nan 8.150 nan 0.000 0.492 37 I N -1.753 118.727 120.570 -0.149 0.000 3.718 37 I HA 0.085 4.254 4.170 -0.001 0.000 0.297 37 I C 2.460 178.447 176.117 -0.217 0.000 1.220 37 I CA 0.820 62.012 61.300 -0.180 0.000 1.381 37 I CB 0.063 37.946 38.000 -0.196 0.000 1.238 37 I HN 0.199 nan 8.210 nan 0.000 0.448 38 A N 0.911 123.552 122.820 -0.298 0.000 2.119 38 A HA 0.074 4.393 4.320 -0.001 0.000 0.217 38 A C 2.189 179.656 177.584 -0.195 0.000 1.153 38 A CA 1.614 53.460 52.037 -0.320 0.000 0.692 38 A CB -0.830 17.825 19.000 -0.575 0.000 0.799 38 A HN 0.444 nan 8.150 nan 0.000 0.458 39 G N -0.883 107.821 108.800 -0.160 0.000 2.576 39 G HA2 0.016 3.976 3.960 -0.001 0.000 0.210 39 G HA3 0.016 3.976 3.960 -0.001 0.000 0.210 39 G C 1.270 176.130 174.900 -0.066 0.000 1.143 39 G CA 0.793 45.836 45.100 -0.095 0.000 0.819 39 G HN 0.605 nan 8.290 nan 0.000 0.534 40 N N -1.322 117.332 118.700 -0.076 0.000 2.672 40 N HA 0.430 5.170 4.740 -0.001 0.000 0.229 40 N C 0.726 176.194 175.510 -0.070 0.000 1.043 40 N CA 0.509 53.524 53.050 -0.058 0.000 0.932 40 N CB 1.306 39.763 38.487 -0.049 0.000 1.500 40 N HN 0.485 nan 8.380 nan 0.000 0.445 41 G N 0.289 109.026 108.800 -0.106 0.000 2.353 41 G HA2 0.165 4.125 3.960 -0.001 0.000 0.424 41 G HA3 0.165 4.125 3.960 -0.001 0.000 0.424 41 G C -2.043 172.759 174.900 -0.162 0.000 1.320 41 G CA -0.877 44.142 45.100 -0.134 0.000 0.995 41 G HN 0.238 nan 8.290 nan 0.000 0.580 42 L N -2.094 119.006 121.223 -0.207 0.000 2.307 42 L HA 0.913 5.252 4.340 -0.001 0.000 0.284 42 L C -0.029 176.673 176.870 -0.280 0.000 1.023 42 L CA -0.995 53.701 54.840 -0.240 0.000 0.810 42 L CB 1.500 43.370 42.059 -0.314 0.000 1.231 42 L HN 0.499 nan 8.230 nan 0.000 0.423 43 K N 3.278 123.482 120.400 -0.326 0.000 2.240 43 K HA 0.610 4.930 4.320 -0.001 0.000 0.271 43 K C -1.125 175.007 176.600 -0.780 0.000 1.018 43 K CA -0.735 55.209 56.287 -0.572 0.000 0.874 43 K CB 2.147 34.313 32.500 -0.557 0.000 1.098 43 K HN 0.522 nan 8.250 nan 0.000 0.458 44 V N 4.896 124.238 119.914 -0.954 0.000 2.328 44 V HA 0.262 4.381 4.120 -0.001 0.000 0.278 44 V C -0.720 174.815 176.094 -0.932 0.000 1.021 44 V CA -0.617 61.139 62.300 -0.907 0.000 0.838 44 V CB 0.051 31.186 31.823 -1.147 0.000 0.999 44 V HN 0.621 nan 8.190 nan 0.000 0.447 45 F N 2.750 122.451 119.950 -0.416 0.000 2.395 45 F HA 0.391 4.918 4.527 -0.001 0.000 0.347 45 F C 1.193 176.885 175.800 -0.179 0.000 1.157 45 F CA -0.125 57.682 58.000 -0.322 0.000 1.272 45 F CB 0.679 39.400 39.000 -0.465 0.000 1.607 45 F HN 0.426 nan 8.300 nan 0.000 0.571 46 S N 1.603 117.340 115.700 0.062 0.000 2.634 46 S HA 0.255 4.725 4.470 -0.001 0.000 0.261 46 S C 1.827 176.507 174.600 0.132 0.000 1.271 46 S CA -0.615 57.700 58.200 0.193 0.000 0.985 46 S CB 0.809 64.261 63.200 0.421 0.000 0.968 46 S HN 0.613 nan 8.310 nan 0.000 0.568 47 I N -0.265 120.336 120.570 0.051 0.000 2.333 47 I HA 0.043 4.213 4.170 -0.001 0.000 0.246 47 I C 0.284 176.464 176.117 0.105 0.000 1.106 47 I CA 0.937 62.244 61.300 0.010 0.000 1.411 47 I CB -0.354 37.573 38.000 -0.122 0.000 1.082 47 I HN 0.249 nan 8.210 nan 0.000 0.420 48 N N 2.749 121.568 118.700 0.200 0.000 3.303 48 N HA 0.336 5.076 4.740 -0.001 0.000 0.304 48 N C 0.194 175.830 175.510 0.210 0.000 1.302 48 N CA 0.781 53.947 53.050 0.194 0.000 1.213 48 N CB 0.056 38.677 38.487 0.223 0.000 1.481 48 N HN 0.648 nan 8.380 nan 0.000 0.546 49 G N 0.978 109.886 108.800 0.180 0.000 3.019 49 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 49 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 49 G C -1.230 173.821 174.900 0.252 0.000 1.056 49 G CA -0.929 44.285 45.100 0.190 0.000 0.774 49 G HN 0.291 nan 8.290 nan 0.000 0.583 50 D N 0.800 121.315 120.400 0.192 0.000 2.304 50 D HA 0.631 5.270 4.640 -0.001 0.000 0.250 50 D C 0.467 176.862 176.300 0.158 0.000 1.107 50 D CA 0.676 54.745 54.000 0.115 0.000 0.885 50 D CB 1.076 41.974 40.800 0.163 0.000 1.192 50 D HN 0.652 nan 8.370 nan 0.000 0.436 51 F N -1.579 118.313 119.950 -0.098 0.000 2.596 51 F HA 0.516 5.043 4.527 -0.001 0.000 0.311 51 F C -0.634 175.058 175.800 -0.181 0.000 1.116 51 F CA -1.116 56.824 58.000 -0.100 0.000 0.957 51 F CB 1.374 40.343 39.000 -0.052 0.000 1.250 51 F HN 0.095 nan 8.300 nan 0.000 0.444 52 T N 1.907 116.428 114.554 -0.055 0.000 2.812 52 T HA 0.699 5.049 4.350 -0.001 0.000 0.282 52 T C -0.894 173.795 174.700 -0.018 0.000 0.990 52 T CA -0.703 61.305 62.100 -0.154 0.000 0.960 52 T CB 1.411 70.180 68.868 -0.165 0.000 0.948 52 T HN 0.817 nan 8.240 nan 0.000 0.438 53 L N 5.236 126.436 121.223 -0.039 0.000 2.260 53 L HA 0.333 4.673 4.340 -0.001 0.000 0.289 53 L C -1.426 175.431 176.870 -0.021 0.000 1.057 53 L CA -2.178 52.665 54.840 0.005 0.000 0.811 53 L CB 1.397 43.461 42.059 0.009 0.000 1.184 53 L HN 0.505 nan 8.230 nan 0.000 0.429 54 P HA -0.118 nan 4.420 nan 0.000 0.217 54 P C -0.037 177.300 177.300 0.061 0.000 1.151 54 P CA 1.195 64.310 63.100 0.024 0.000 0.828 54 P CB 0.179 31.901 31.700 0.037 0.000 0.788 55 H N -0.687 118.363 119.070 -0.033 0.000 2.529 55 H HA 0.462 5.018 4.556 -0.001 0.000 0.348 55 H C -1.582 173.728 175.328 -0.030 0.000 1.079 55 H CA -0.790 55.235 56.048 -0.038 0.000 1.198 55 H CB 1.635 31.380 29.762 -0.029 0.000 1.521 55 H HN -0.311 nan 8.280 nan 0.000 0.514 56 V N 6.081 125.655 119.914 -0.566 0.000 2.525 56 V HA 0.134 4.253 4.120 -0.001 0.000 0.299 56 V C -0.159 175.641 176.094 -0.490 0.000 1.034 56 V CA -0.932 61.125 62.300 -0.406 0.000 0.863 56 V CB 1.740 33.396 31.823 -0.279 0.000 0.999 56 V HN 0.726 nan 8.190 nan 0.000 0.423 57 K N 3.947 124.168 120.400 -0.299 0.000 2.121 57 K HA 0.324 4.644 4.320 -0.001 0.000 0.235 57 K C 0.702 177.323 176.600 0.034 0.000 1.200 57 K CA -0.044 56.150 56.287 -0.155 0.000 1.115 57 K CB 0.361 32.827 32.500 -0.056 0.000 1.474 57 K HN 0.833 nan 8.250 nan 0.000 0.295 58 G N 1.010 109.760 108.800 -0.083 0.000 2.451 58 G HA2 0.395 4.355 3.960 -0.001 0.000 0.303 58 G HA3 0.395 4.355 3.960 -0.001 0.000 0.303 58 G C -1.060 173.829 174.900 -0.018 0.000 1.166 58 G CA -0.269 44.879 45.100 0.080 0.000 0.884 58 G HN 0.321 nan 8.290 nan 0.000 0.514 59 Y N -0.804 119.701 120.300 0.341 0.000 2.669 59 Y HA 0.549 5.099 4.550 -0.001 0.000 0.335 59 Y C 1.128 177.112 175.900 0.140 0.000 1.116 59 Y CA -1.061 57.205 58.100 0.276 0.000 1.081 59 Y CB 2.162 40.717 38.460 0.159 0.000 1.297 59 Y HN 0.491 nan 8.280 nan 0.000 0.484 60 R N 0.289 120.826 120.500 0.062 0.000 2.521 60 R HA 0.618 4.958 4.340 -0.001 0.000 0.289 60 R C -1.083 175.197 176.300 -0.034 0.000 0.936 60 R CA 0.356 56.372 56.100 -0.140 0.000 1.089 60 R CB 0.498 30.438 30.300 -0.601 0.000 1.348 60 R HN 0.495 nan 8.270 nan 0.000 0.536 61 A N 2.419 125.259 122.820 0.033 0.000 2.374 61 A HA 0.624 4.944 4.320 -0.001 0.000 0.305 61 A C -2.265 175.315 177.584 -0.007 0.000 1.053 61 A CA -1.572 50.472 52.037 0.012 0.000 0.726 61 A CB 2.113 21.114 19.000 0.001 0.000 1.229 61 A HN -0.030 nan 8.150 nan 0.000 0.431 62 P HA -0.156 nan 4.420 nan 0.000 0.221 62 P C 0.868 178.114 177.300 -0.089 0.000 1.150 62 P CA 1.295 64.365 63.100 -0.050 0.000 0.800 62 P CB 0.254 31.948 31.700 -0.009 0.000 0.787 63 E N 0.925 121.089 120.200 -0.061 0.000 2.285 63 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 63 E C 1.583 178.127 176.600 -0.093 0.000 0.997 63 E CA 0.830 57.193 56.400 -0.062 0.000 0.845 63 E CB -0.712 28.971 29.700 -0.028 0.000 0.782 63 E HN 0.352 nan 8.360 nan 0.000 0.491 64 E N 0.866 121.002 120.200 -0.106 0.000 2.150 64 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 64 E C 2.218 178.608 176.600 -0.350 0.000 0.985 64 E CA 1.007 57.338 56.400 -0.115 0.000 0.814 64 E CB -0.114 29.615 29.700 0.049 0.000 0.752 64 E HN 0.356 nan 8.360 nan 0.000 0.466 65 I N 0.133 120.368 120.570 -0.558 0.000 2.333 65 I HA 0.004 4.173 4.170 -0.001 0.000 0.246 65 I C 1.499 177.374 176.117 -0.403 0.000 1.106 65 I CA 0.590 61.459 61.300 -0.720 0.000 1.411 65 I CB -0.717 36.879 38.000 -0.673 0.000 1.082 65 I HN 0.144 nan 8.210 nan 0.000 0.420 66 G N 1.014 109.657 108.800 -0.261 0.000 2.642 66 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.231 66 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.231 66 G C -2.716 172.084 174.900 -0.167 0.000 1.338 66 G CA -0.916 44.081 45.100 -0.172 0.000 0.883 66 G HN 0.131 nan 8.290 nan 0.000 0.570 67 P HA 0.353 nan 4.420 nan 0.000 0.266 67 P C 0.177 177.400 177.300 -0.128 0.000 1.215 67 P CA 0.377 63.412 63.100 -0.109 0.000 0.763 67 P CB 0.493 32.147 31.700 -0.076 0.000 0.806 68 M N 2.318 121.840 119.600 -0.130 0.000 2.654 68 M HA 0.231 4.711 4.480 -0.001 0.000 0.310 68 M C 0.989 177.232 176.300 -0.095 0.000 1.211 68 M CA -0.444 54.783 55.300 -0.120 0.000 0.947 68 M CB 1.369 33.891 32.600 -0.129 0.000 1.647 68 M HN 0.265 nan 8.290 nan 0.000 0.481 69 D N 0.479 120.834 120.400 -0.076 0.000 2.271 69 D HA 0.152 4.792 4.640 -0.001 0.000 0.206 69 D C -0.140 176.114 176.300 -0.078 0.000 0.967 69 D CA 0.870 54.829 54.000 -0.068 0.000 0.867 69 D CB 0.739 41.507 40.800 -0.053 0.000 0.960 69 D HN 0.181 nan 8.370 nan 0.000 0.509 70 L N 0.441 121.614 121.223 -0.083 0.000 2.422 70 L HA 0.429 4.769 4.340 -0.001 0.000 0.264 70 L C -1.576 175.236 176.870 -0.098 0.000 0.984 70 L CA -0.915 53.871 54.840 -0.089 0.000 0.819 70 L CB 2.574 44.584 42.059 -0.083 0.000 1.330 70 L HN -0.272 nan 8.230 nan 0.000 0.410 71 V N 5.918 125.768 119.914 -0.107 0.000 2.483 71 V HA 0.588 4.708 4.120 -0.001 0.000 0.297 71 V C -1.388 174.661 176.094 -0.075 0.000 1.027 71 V CA -0.466 61.771 62.300 -0.105 0.000 0.855 71 V CB 1.767 33.502 31.823 -0.146 0.000 0.995 71 V HN 0.704 nan 8.190 nan 0.000 0.424 72 L N 7.182 128.379 121.223 -0.042 0.000 2.260 72 L HA 0.511 4.851 4.340 -0.001 0.000 0.289 72 L C -0.073 176.809 176.870 0.019 0.000 1.057 72 L CA 0.197 55.041 54.840 0.005 0.000 0.811 72 L CB 1.728 43.814 42.059 0.046 0.000 1.184 72 L HN 0.547 nan 8.230 nan 0.000 0.429 73 V N 3.261 123.187 119.914 0.021 0.000 2.348 73 V HA 0.483 4.602 4.120 -0.001 0.000 0.270 73 V C 0.905 177.046 176.094 0.078 0.000 1.037 73 V CA -0.177 62.153 62.300 0.050 0.000 0.872 73 V CB 0.921 32.767 31.823 0.038 0.000 1.002 73 V HN 0.880 nan 8.190 nan 0.000 0.464 74 G N 4.729 113.585 108.800 0.093 0.000 4.250 74 G HA2 0.332 4.292 3.960 -0.001 0.000 0.295 74 G HA3 0.332 4.292 3.960 -0.001 0.000 0.295 74 G C -0.012 174.928 174.900 0.066 0.000 1.081 74 G CA -0.235 44.925 45.100 0.100 0.000 0.854 74 G HN 0.538 nan 8.290 nan 0.000 0.524 75 L N 0.258 121.508 121.223 0.045 0.000 2.464 75 L HA 0.351 4.690 4.340 -0.001 0.000 0.264 75 L C 0.489 177.286 176.870 -0.122 0.000 1.199 75 L CA -0.597 54.228 54.840 -0.024 0.000 0.818 75 L CB 0.910 42.958 42.059 -0.018 0.000 1.102 75 L HN -0.028 nan 8.230 nan 0.000 0.473 76 K N 0.035 120.269 120.400 -0.277 0.000 2.350 76 K HA 0.034 4.354 4.320 -0.001 0.000 0.279 76 K C 1.084 177.294 176.600 -0.651 0.000 1.027 76 K CA 0.238 56.202 56.287 -0.538 0.000 0.969 76 K CB 0.960 32.896 32.500 -0.939 0.000 0.954 76 K HN 0.646 nan 8.250 nan 0.000 0.474 77 T N -0.016 114.271 114.554 -0.444 0.000 3.113 77 T HA -0.098 4.252 4.350 -0.001 0.000 0.263 77 T C 1.371 175.953 174.700 -0.198 0.000 1.143 77 T CA 0.686 62.638 62.100 -0.247 0.000 1.090 77 T CB -0.567 68.246 68.868 -0.090 0.000 0.922 77 T HN 0.590 nan 8.240 nan 0.000 0.521 78 F N 0.672 120.602 119.950 -0.033 0.000 2.748 78 F HA 0.640 5.167 4.527 -0.001 0.000 0.299 78 F C 1.837 177.597 175.800 -0.066 0.000 1.154 78 F CA -0.384 57.590 58.000 -0.042 0.000 1.446 78 F CB -0.330 38.659 39.000 -0.019 0.000 1.112 78 F HN 0.209 nan 8.300 nan 0.000 0.584 79 A N 0.265 123.007 122.820 -0.128 0.000 2.507 79 A HA 0.249 4.569 4.320 -0.001 0.000 0.270 79 A C 1.152 178.591 177.584 -0.242 0.000 1.318 79 A CA -0.268 51.718 52.037 -0.085 0.000 0.924 79 A CB -0.831 18.119 19.000 -0.083 0.000 1.061 79 A HN 0.256 nan 8.150 nan 0.000 0.516 80 N N 0.762 119.253 118.700 -0.348 0.000 2.453 80 N HA -0.116 4.624 4.740 -0.001 0.000 0.183 80 N C 1.820 176.955 175.510 -0.624 0.000 1.041 80 N CA 1.496 54.094 53.050 -0.754 0.000 0.900 80 N CB -0.093 38.047 38.487 -0.578 0.000 0.961 80 N HN 0.591 nan 8.380 nan 0.000 0.443 81 S N -0.408 115.133 115.700 -0.263 0.000 2.515 81 S HA 0.055 4.525 4.470 -0.001 0.000 0.231 81 S C 1.507 176.063 174.600 -0.074 0.000 0.987 81 S CA 0.343 58.467 58.200 -0.127 0.000 0.936 81 S CB 0.007 63.172 63.200 -0.058 0.000 0.766 81 S HN 0.208 nan 8.310 nan 0.000 0.528 82 R N -0.419 120.026 120.500 -0.093 0.000 2.334 82 R HA 0.307 4.647 4.340 -0.001 0.000 0.220 82 R C 0.936 177.296 176.300 0.099 0.000 0.917 82 R CA -0.108 55.993 56.100 0.001 0.000 1.073 82 R CB -0.276 30.028 30.300 0.007 0.000 1.056 82 R HN 0.544 nan 8.270 nan 0.000 0.506 83 Y N 0.759 121.086 120.300 0.045 0.000 2.114 83 Y HA -0.306 4.244 4.550 -0.001 0.000 0.282 83 Y C 2.649 178.620 175.900 0.118 0.000 1.165 83 Y CA 0.744 58.896 58.100 0.087 0.000 1.148 83 Y CB 0.189 38.700 38.460 0.084 0.000 0.972 83 Y HN 0.156 nan 8.280 nan 0.000 0.504 84 E N 1.106 121.435 120.200 0.215 0.000 2.150 84 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 84 E C 1.604 178.271 176.600 0.112 0.000 0.985 84 E CA 1.504 57.965 56.400 0.102 0.000 0.814 84 E CB 0.015 29.722 29.700 0.012 0.000 0.752 84 E HN 0.759 nan 8.360 nan 0.000 0.466 85 E N -0.588 119.672 120.200 0.100 0.000 2.478 85 E HA -0.016 4.334 4.350 -0.001 0.000 0.194 85 E C 1.771 178.418 176.600 0.079 0.000 1.045 85 E CA 0.319 56.762 56.400 0.072 0.000 0.868 85 E CB 0.109 29.839 29.700 0.050 0.000 0.885 85 E HN 0.222 nan 8.360 nan 0.000 0.505 86 L N -0.367 120.923 121.223 0.112 0.000 2.766 86 L HA 0.307 4.647 4.340 -0.001 0.000 0.241 86 L C 1.890 178.811 176.870 0.085 0.000 1.080 86 L CA 0.024 54.919 54.840 0.092 0.000 0.909 86 L CB 0.308 42.428 42.059 0.101 0.000 1.277 86 L HN 0.104 nan 8.230 nan 0.000 0.510 87 I N -0.679 119.977 120.570 0.144 0.000 3.339 87 I HA 0.008 4.178 4.170 -0.001 0.000 0.285 87 I C 2.478 178.657 176.117 0.103 0.000 1.201 87 I CA 0.116 61.462 61.300 0.077 0.000 1.434 87 I CB 0.073 38.093 38.000 0.032 0.000 1.152 87 I HN 0.105 nan 8.210 nan 0.000 0.443 88 R N 2.906 123.581 120.500 0.292 0.000 2.096 88 R HA -0.147 4.193 4.340 -0.001 0.000 0.240 88 R C -0.869 175.496 176.300 0.109 0.000 1.139 88 R CA 2.139 58.408 56.100 0.282 0.000 0.952 88 R CB -1.789 28.630 30.300 0.200 0.000 0.854 88 R HN 0.182 nan 8.270 nan 0.000 0.436 89 P HA 0.016 nan 4.420 nan 0.000 0.242 89 P C 0.282 177.554 177.300 -0.047 0.000 1.197 89 P CA 0.937 64.034 63.100 -0.005 0.000 0.765 89 P CB 0.079 31.767 31.700 -0.021 0.000 0.936 90 L N -2.620 118.566 121.223 -0.061 0.000 2.590 90 L HA 0.143 4.483 4.340 -0.001 0.000 0.227 90 L C 0.533 177.331 176.870 -0.119 0.000 1.099 90 L CA -0.013 54.761 54.840 -0.110 0.000 0.872 90 L CB 0.088 42.068 42.059 -0.131 0.000 1.088 90 L HN -0.300 nan 8.230 nan 0.000 0.479 91 V N 1.280 121.133 119.914 -0.101 0.000 2.408 91 V HA 0.204 4.324 4.120 -0.001 0.000 0.267 91 V C -0.084 175.983 176.094 -0.046 0.000 1.047 91 V CA -0.173 62.059 62.300 -0.112 0.000 0.937 91 V CB 1.193 32.928 31.823 -0.146 0.000 0.999 91 V HN 0.155 nan 8.190 nan 0.000 0.472 92 E N 3.394 123.559 120.200 -0.057 0.000 2.263 92 E HA 0.293 4.642 4.350 -0.001 0.000 0.264 92 E C -0.130 176.453 176.600 -0.027 0.000 0.923 92 E CA -0.810 55.570 56.400 -0.034 0.000 0.802 92 E CB 1.440 31.114 29.700 -0.043 0.000 1.228 92 E HN 0.662 nan 8.360 nan 0.000 0.417 93 E N 1.619 121.811 120.200 -0.013 0.000 2.311 93 E HA 0.168 4.517 4.350 -0.001 0.000 0.247 93 E C -0.014 176.576 176.600 -0.017 0.000 1.215 93 E CA 1.086 57.481 56.400 -0.008 0.000 0.957 93 E CB -0.868 28.830 29.700 -0.002 0.000 1.020 93 E HN 0.775 nan 8.360 nan 0.000 0.461 94 G N 3.333 112.119 108.800 -0.022 0.000 2.260 94 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.179 94 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.179 94 G C 0.266 175.140 174.900 -0.043 0.000 1.002 94 G CA -0.080 45.004 45.100 -0.028 0.000 0.677 94 G HN 0.516 nan 8.290 nan 0.000 0.486 95 T N 2.833 117.351 114.554 -0.060 0.000 2.870 95 T HA 0.475 4.825 4.350 -0.001 0.000 0.300 95 T C 0.336 174.977 174.700 -0.098 0.000 0.989 95 T CA 0.345 62.391 62.100 -0.089 0.000 1.139 95 T CB 1.040 69.835 68.868 -0.122 0.000 0.920 95 T HN 0.572 nan 8.240 nan 0.000 0.537 96 Q N 3.017 122.761 119.800 -0.093 0.000 2.293 96 Q HA 0.618 4.957 4.340 -0.001 0.000 0.261 96 Q C -0.957 174.975 176.000 -0.114 0.000 0.960 96 Q CA -0.810 54.942 55.803 -0.085 0.000 0.882 96 Q CB 1.494 30.202 28.738 -0.050 0.000 1.275 96 Q HN 0.583 nan 8.270 nan 0.000 0.445 97 I N 2.959 123.450 120.570 -0.132 0.000 2.354 97 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 97 I C -0.886 175.171 176.117 -0.100 0.000 0.989 97 I CA -1.111 60.090 61.300 -0.163 0.000 1.188 97 I CB 1.470 39.307 38.000 -0.272 0.000 1.342 97 I HN 0.494 nan 8.210 nan 0.000 0.457 98 L N 6.999 128.178 121.223 -0.074 0.000 2.316 98 L HA 0.496 4.835 4.340 -0.001 0.000 0.280 98 L C -0.030 176.822 176.870 -0.030 0.000 1.006 98 L CA 0.026 54.846 54.840 -0.034 0.000 0.836 98 L CB 1.399 43.465 42.059 0.013 0.000 1.221 98 L HN 0.642 nan 8.230 nan 0.000 0.418 99 T N 3.696 118.229 114.554 -0.035 0.000 2.780 99 T HA 0.474 4.824 4.350 -0.001 0.000 0.294 99 T C 0.741 175.441 174.700 -0.001 0.000 0.949 99 T CA -0.400 61.692 62.100 -0.014 0.000 1.074 99 T CB 1.070 69.925 68.868 -0.021 0.000 0.910 99 T HN 0.608 nan 8.240 nan 0.000 0.501 100 L N 1.269 122.508 121.223 0.027 0.000 3.184 100 L HA 0.188 4.527 4.340 -0.001 0.000 0.283 100 L C 0.985 177.890 176.870 0.058 0.000 1.218 100 L CA -0.547 54.315 54.840 0.038 0.000 1.028 100 L CB 0.241 42.341 42.059 0.068 0.000 1.400 100 L HN 0.718 nan 8.230 nan 0.000 0.591 101 Q N -0.227 119.601 119.800 0.047 0.000 2.317 101 Q HA 0.275 4.615 4.340 -0.001 0.000 0.229 101 Q C -0.471 175.541 176.000 0.020 0.000 0.984 101 Q CA -0.636 55.188 55.803 0.035 0.000 0.911 101 Q CB 0.766 29.523 28.738 0.032 0.000 1.217 101 Q HN 0.108 nan 8.270 nan 0.000 0.501 102 N N -0.088 118.617 118.700 0.009 0.000 2.424 102 N HA 0.336 5.076 4.740 -0.001 0.000 0.257 102 N C 0.521 176.021 175.510 -0.017 0.000 1.250 102 N CA 1.021 54.071 53.050 -0.000 0.000 0.946 102 N CB 0.729 39.221 38.487 0.008 0.000 1.175 102 N HN 0.908 nan 8.380 nan 0.000 0.477 103 G N -0.454 108.318 108.800 -0.047 0.000 2.632 103 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.224 103 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.224 103 G C -0.904 173.941 174.900 -0.092 0.000 1.341 103 G CA -0.504 44.544 45.100 -0.087 0.000 0.880 103 G HN 0.450 nan 8.290 nan 0.000 0.566 104 L N 0.249 121.422 121.223 -0.082 0.000 2.303 104 L HA 0.676 5.016 4.340 -0.001 0.000 0.266 104 L C 1.597 178.512 176.870 0.076 0.000 1.011 104 L CA 0.438 55.265 54.840 -0.021 0.000 0.818 104 L CB 1.712 43.758 42.059 -0.022 0.000 1.326 104 L HN 2.366 nan 8.230 nan 0.000 0.435 105 G N 0.237 109.114 108.800 0.129 0.000 2.258 105 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.233 105 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.233 105 G C 0.817 175.758 174.900 0.069 0.000 1.006 105 G CA 0.293 45.477 45.100 0.140 0.000 0.620 105 G HN 0.634 nan 8.290 nan 0.000 0.511 106 N N 0.995 119.730 118.700 0.059 0.000 2.166 106 N HA -0.055 4.685 4.740 -0.001 0.000 0.186 106 N C 1.850 177.340 175.510 -0.033 0.000 1.019 106 N CA 1.729 54.835 53.050 0.094 0.000 0.856 106 N CB -0.200 38.350 38.487 0.106 0.000 0.993 106 N HN 0.624 nan 8.380 nan 0.000 0.426 107 E N 1.223 121.343 120.200 -0.134 0.000 2.051 107 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 107 E C 1.864 178.082 176.600 -0.637 0.000 0.991 107 E CA 1.012 57.191 56.400 -0.367 0.000 0.799 107 E CB -0.109 29.383 29.700 -0.347 0.000 0.748 107 E HN 0.328 nan 8.360 nan 0.000 0.449 108 E N 0.285 120.191 120.200 -0.491 0.000 2.110 108 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 108 E C 1.860 178.369 176.600 -0.151 0.000 0.988 108 E CA 1.302 57.492 56.400 -0.350 0.000 0.804 108 E CB -0.237 29.474 29.700 0.018 0.000 0.745 108 E HN 0.305 nan 8.360 nan 0.000 0.458 109 A N 0.087 122.879 122.820 -0.047 0.000 2.014 109 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 109 A C 2.072 179.660 177.584 0.007 0.000 1.163 109 A CA 0.762 52.835 52.037 0.061 0.000 0.652 109 A CB -0.309 18.823 19.000 0.220 0.000 0.808 109 A HN 0.193 nan 8.150 nan 0.000 0.449 110 L N -1.201 119.937 121.223 -0.141 0.000 2.270 110 L HA -0.028 4.312 4.340 -0.001 0.000 0.210 110 L C 2.937 179.782 176.870 -0.043 0.000 1.104 110 L CA 0.730 55.453 54.840 -0.194 0.000 0.804 110 L CB -0.286 41.563 42.059 -0.350 0.000 0.937 110 L HN 0.430 nan 8.230 nan 0.000 0.450 111 A N -0.309 122.424 122.820 -0.144 0.000 1.930 111 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 111 A C 2.274 179.865 177.584 0.011 0.000 1.175 111 A CA 2.058 54.058 52.037 -0.061 0.000 0.627 111 A CB -0.678 18.227 19.000 -0.158 0.000 0.815 111 A HN 0.368 nan 8.150 nan 0.000 0.443 112 T N -0.173 114.369 114.554 -0.020 0.000 2.857 112 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 112 T C 1.752 176.406 174.700 -0.076 0.000 1.048 112 T CA 1.298 63.390 62.100 -0.014 0.000 1.139 112 T CB -0.224 68.644 68.868 -0.002 0.000 0.874 112 T HN 0.300 nan 8.240 nan 0.000 0.455 113 L N -1.051 120.080 121.223 -0.154 0.000 2.341 113 L HA 0.188 4.528 4.340 -0.001 0.000 0.214 113 L C 1.209 177.688 176.870 -0.652 0.000 1.115 113 L CA 1.058 55.658 54.840 -0.400 0.000 0.820 113 L CB 0.045 41.811 42.059 -0.488 0.000 0.944 113 L HN 0.179 nan 8.230 nan 0.000 0.452 114 F N -1.536 118.383 119.950 -0.052 0.000 2.182 114 F HA 0.549 5.076 4.527 -0.001 0.000 0.254 114 F C 0.889 176.675 175.800 -0.024 0.000 0.972 114 F CA 0.230 58.202 58.000 -0.047 0.000 1.182 114 F CB -0.019 38.935 39.000 -0.076 0.000 1.382 114 F HN -0.229 nan 8.300 nan 0.000 0.718 115 G N -0.552 108.360 108.800 0.187 0.000 2.378 115 G HA2 0.456 4.416 3.960 -0.001 0.000 0.302 115 G HA3 0.456 4.416 3.960 -0.001 0.000 0.302 115 G C -0.078 174.901 174.900 0.132 0.000 1.669 115 G CA -0.269 44.907 45.100 0.126 0.000 0.920 115 G HN 0.371 nan 8.290 nan 0.000 0.697 116 A N 0.822 123.743 122.820 0.168 0.000 1.969 116 A HA 0.080 4.399 4.320 -0.001 0.000 0.218 116 A C 2.038 179.758 177.584 0.228 0.000 1.169 116 A CA 2.089 54.302 52.037 0.294 0.000 0.635 116 A CB -0.219 18.968 19.000 0.312 0.000 0.810 116 A HN 0.906 nan 8.150 nan 0.000 0.445 117 E N 0.694 120.967 120.200 0.123 0.000 2.358 117 E HA -0.146 4.204 4.350 -0.001 0.000 0.195 117 E C 1.655 178.289 176.600 0.058 0.000 1.010 117 E CA 0.721 57.167 56.400 0.077 0.000 0.856 117 E CB -0.388 29.339 29.700 0.045 0.000 0.795 117 E HN 0.714 nan 8.360 nan 0.000 0.504 118 R N 0.449 120.980 120.500 0.051 0.000 2.153 118 R HA 0.138 4.478 4.340 -0.001 0.000 0.218 118 R C 0.647 176.943 176.300 -0.006 0.000 1.072 118 R CA 0.299 56.402 56.100 0.005 0.000 0.990 118 R CB -0.012 30.276 30.300 -0.020 0.000 0.889 118 R HN 0.107 nan 8.270 nan 0.000 0.452 119 I N 2.306 122.896 120.570 0.033 0.000 2.396 119 I HA 0.143 4.313 4.170 -0.001 0.000 0.289 119 I C -0.002 176.150 176.117 0.058 0.000 1.056 119 I CA -0.788 60.519 61.300 0.012 0.000 1.365 119 I CB 0.551 38.534 38.000 -0.028 0.000 1.407 119 I HN -0.032 nan 8.210 nan 0.000 0.509 120 I N 5.105 125.685 120.570 0.016 0.000 2.406 120 I HA 0.489 4.659 4.170 -0.001 0.000 0.290 120 I C 0.697 176.822 176.117 0.014 0.000 0.999 120 I CA -0.131 61.186 61.300 0.030 0.000 1.124 120 I CB 1.965 39.974 38.000 0.016 0.000 1.289 120 I HN 0.617 nan 8.210 nan 0.000 0.441 121 G N 3.250 112.070 108.800 0.033 0.000 2.400 121 G HA2 0.620 4.579 3.960 -0.001 0.000 0.301 121 G HA3 0.620 4.579 3.960 -0.001 0.000 0.301 121 G C -0.373 174.517 174.900 -0.016 0.000 1.154 121 G CA -0.642 44.467 45.100 0.015 0.000 0.852 121 G HN 0.819 nan 8.290 nan 0.000 0.511 122 G N -0.123 108.656 108.800 -0.036 0.000 2.805 122 G HA2 0.447 4.407 3.960 -0.001 0.000 0.283 122 G HA3 0.447 4.407 3.960 -0.001 0.000 0.283 122 G C -0.734 174.134 174.900 -0.053 0.000 1.508 122 G CA -0.332 44.717 45.100 -0.084 0.000 1.042 122 G HN 0.700 nan 8.290 nan 0.000 0.543 123 V N 2.429 122.323 119.914 -0.033 0.000 2.338 123 V HA 0.501 4.621 4.120 -0.001 0.000 0.255 123 V C 0.841 176.951 176.094 0.027 0.000 1.082 123 V CA -0.410 61.898 62.300 0.014 0.000 0.951 123 V CB 0.346 32.196 31.823 0.044 0.000 1.102 123 V HN 0.887 nan 8.190 nan 0.000 0.489 124 A N 5.194 128.040 122.820 0.044 0.000 2.274 124 A HA 0.722 5.041 4.320 -0.001 0.000 0.309 124 A C -0.837 176.836 177.584 0.149 0.000 1.226 124 A CA -0.352 51.749 52.037 0.106 0.000 0.853 124 A CB 0.350 19.455 19.000 0.176 0.000 1.146 124 A HN 0.656 nan 8.150 nan 0.000 0.518 125 F N 3.221 123.199 119.950 0.047 0.000 2.308 125 F HA 0.580 5.107 4.527 -0.000 0.000 0.370 125 F C -0.460 175.360 175.800 0.032 0.000 1.100 125 F CA -0.280 57.719 58.000 -0.002 0.000 1.108 125 F CB 0.647 39.600 39.000 -0.078 0.000 1.293 125 F HN 0.475 nan 8.300 nan 0.000 0.478 126 L N 4.863 126.076 121.223 -0.017 0.000 2.408 126 L HA 0.501 4.841 4.340 -0.001 0.000 0.268 126 L C -1.373 175.483 176.870 -0.024 0.000 0.986 126 L CA -0.600 54.265 54.840 0.042 0.000 0.820 126 L CB 1.940 44.023 42.059 0.042 0.000 1.303 126 L HN 0.530 nan 8.230 nan 0.000 0.411 127 C N 2.638 121.937 119.300 -0.001 0.000 2.258 127 C HA 0.653 5.113 4.460 -0.001 0.000 0.321 127 C C -0.094 174.917 174.990 0.036 0.000 1.168 127 C CA -0.724 58.303 59.018 0.016 0.000 1.531 127 C CB -0.505 27.121 27.740 -0.190 0.000 2.095 127 C HN 0.720 nan 8.230 nan 0.000 0.449 128 S N 3.097 118.840 115.700 0.072 0.000 2.649 128 S HA 0.555 5.025 4.470 -0.001 0.000 0.274 128 S C -1.142 173.497 174.600 0.064 0.000 1.176 128 S CA -0.679 57.540 58.200 0.032 0.000 0.988 128 S CB 1.070 64.234 63.200 -0.061 0.000 1.071 128 S HN 0.795 nan 8.310 nan 0.000 0.478 129 N N 1.824 120.567 118.700 0.071 0.000 2.483 129 N HA 0.745 5.485 4.740 -0.001 0.000 0.285 129 N C -0.408 175.149 175.510 0.079 0.000 1.210 129 N CA -0.826 52.256 53.050 0.053 0.000 0.931 129 N CB 1.694 40.188 38.487 0.012 0.000 1.220 129 N HN 0.980 nan 8.380 nan 0.000 0.542 130 R N -2.764 117.771 120.500 0.059 0.000 2.766 130 R HA 0.677 5.017 4.340 -0.001 0.000 0.270 130 R C -0.492 175.840 176.300 0.053 0.000 1.035 130 R CA -0.797 55.361 56.100 0.096 0.000 0.911 130 R CB 0.772 31.127 30.300 0.092 0.000 1.243 130 R HN 0.703 nan 8.270 nan 0.000 0.460 131 G N 0.558 109.400 108.800 0.069 0.000 2.500 131 G HA2 0.016 3.976 3.960 -0.001 0.000 0.227 131 G HA3 0.016 3.976 3.960 -0.001 0.000 0.227 131 G C -1.207 173.718 174.900 0.042 0.000 1.157 131 G CA -0.141 44.984 45.100 0.043 0.000 0.945 131 G HN 0.693 nan 8.290 nan 0.000 0.518 132 E N 0.323 120.562 120.200 0.066 0.000 2.361 132 E HA 0.411 4.760 4.350 -0.001 0.000 0.270 132 E C -2.821 173.811 176.600 0.053 0.000 0.911 132 E CA -2.229 54.205 56.400 0.057 0.000 0.818 132 E CB 2.147 31.886 29.700 0.064 0.000 1.332 132 E HN -0.047 nan 8.360 nan 0.000 0.402 133 P HA -0.160 nan 4.420 nan 0.000 0.050 133 P C 0.583 177.881 177.300 -0.003 0.000 0.568 133 P CA 2.053 65.163 63.100 0.018 0.000 1.049 133 P CB -0.708 31.001 31.700 0.014 0.000 1.751 134 G N 0.352 109.146 108.800 -0.010 0.000 2.186 134 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.130 134 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.130 134 G C -0.404 174.463 174.900 -0.055 0.000 1.031 134 G CA -0.704 44.361 45.100 -0.058 0.000 0.697 134 G HN 0.457 nan 8.290 nan 0.000 0.494 135 E N -0.042 120.166 120.200 0.014 0.000 2.218 135 E HA 0.522 4.871 4.350 -0.001 0.000 0.263 135 E C -0.436 176.216 176.600 0.087 0.000 0.879 135 E CA -0.817 55.615 56.400 0.054 0.000 0.762 135 E CB 2.820 32.662 29.700 0.237 0.000 1.166 135 E HN 0.143 nan 8.360 nan 0.000 0.415 136 V N 2.632 122.517 119.914 -0.048 0.000 2.483 136 V HA 0.303 4.422 4.120 -0.001 0.000 0.295 136 V C -0.742 175.298 176.094 -0.089 0.000 1.035 136 V CA -0.861 61.438 62.300 -0.002 0.000 0.896 136 V CB 1.233 33.037 31.823 -0.032 0.000 0.986 136 V HN 0.668 nan 8.190 nan 0.000 0.447 137 H N 2.624 121.722 119.070 0.046 0.000 2.736 137 H HA 0.314 4.870 4.556 -0.001 0.000 0.271 137 H C -0.035 175.283 175.328 -0.017 0.000 1.184 137 H CA -0.312 55.768 56.048 0.053 0.000 1.378 137 H CB 0.246 30.040 29.762 0.052 0.000 1.428 137 H HN 0.776 nan 8.280 nan 0.000 0.500 138 H N 4.325 123.316 119.070 -0.132 0.000 2.819 138 H HA 0.085 4.641 4.556 -0.001 0.000 0.303 138 H C -0.030 175.227 175.328 -0.119 0.000 1.058 138 H CA 0.098 55.964 56.048 -0.302 0.000 1.471 138 H CB 0.780 30.177 29.762 -0.608 0.000 1.480 138 H HN 0.676 nan 8.280 nan 0.000 0.517 139 L N 4.586 125.572 121.223 -0.396 0.000 2.858 139 L HA 0.337 4.677 4.340 -0.001 0.000 0.251 139 L C 0.626 177.249 176.870 -0.412 0.000 1.149 139 L CA 0.443 55.083 54.840 -0.334 0.000 0.955 139 L CB 0.924 42.922 42.059 -0.100 0.000 1.289 139 L HN 0.888 nan 8.230 nan 0.000 0.542 140 G N -2.036 106.435 108.800 -0.549 0.000 2.352 140 G HA2 0.383 4.342 3.960 -0.001 0.000 0.305 140 G HA3 0.383 4.342 3.960 -0.001 0.000 0.305 140 G C -0.010 174.929 174.900 0.066 0.000 1.537 140 G CA -0.191 44.756 45.100 -0.255 0.000 0.959 140 G HN 0.190 nan 8.290 nan 0.000 0.668 141 A N -1.415 121.497 122.820 0.154 0.000 2.952 141 A HA 0.170 4.490 4.320 -0.001 0.000 0.252 141 A C 1.917 179.644 177.584 0.237 0.000 1.323 141 A CA 1.920 54.065 52.037 0.179 0.000 0.957 141 A CB -1.386 17.714 19.000 0.168 0.000 1.130 141 A HN 2.682 nan 8.150 nan 0.000 0.799 142 G N 0.578 109.555 108.800 0.295 0.000 3.100 142 G HA2 0.316 4.275 3.960 -0.001 0.000 0.246 142 G HA3 0.316 4.275 3.960 -0.001 0.000 0.246 142 G C 0.432 175.503 174.900 0.286 0.000 0.898 142 G CA 0.387 45.673 45.100 0.310 0.000 1.934 142 G HN 1.136 nan 8.290 nan 0.000 0.600 143 R N 0.027 120.647 120.500 0.199 0.000 2.438 143 R HA 0.521 4.860 4.340 -0.001 0.000 0.287 143 R C -0.448 175.895 176.300 0.072 0.000 1.077 143 R CA -0.420 55.743 56.100 0.105 0.000 1.034 143 R CB 1.123 31.448 30.300 0.041 0.000 0.993 143 R HN 0.123 nan 8.270 nan 0.000 0.459 144 I N 3.759 124.298 120.570 -0.051 0.000 2.441 144 I HA 0.349 4.518 4.170 -0.001 0.000 0.295 144 I C -0.110 175.928 176.117 -0.131 0.000 0.994 144 I CA -1.093 60.107 61.300 -0.166 0.000 1.144 144 I CB 1.801 39.507 38.000 -0.491 0.000 1.314 144 I HN 0.532 nan 8.210 nan 0.000 0.445 145 I N 6.688 127.200 120.570 -0.097 0.000 2.362 145 I HA 0.367 4.536 4.170 -0.001 0.000 0.289 145 I C -0.593 175.473 176.117 -0.085 0.000 0.994 145 I CA -0.483 60.773 61.300 -0.072 0.000 1.158 145 I CB 1.430 39.413 38.000 -0.028 0.000 1.315 145 I HN 0.277 nan 8.210 nan 0.000 0.451 146 L N 5.849 127.022 121.223 -0.083 0.000 2.309 146 L HA 0.796 5.136 4.340 -0.001 0.000 0.282 146 L C 0.411 177.266 176.870 -0.024 0.000 1.036 146 L CA -0.332 54.469 54.840 -0.064 0.000 0.806 146 L CB 1.623 43.645 42.059 -0.061 0.000 1.220 146 L HN 0.718 nan 8.230 nan 0.000 0.429 147 G N 1.676 110.472 108.800 -0.007 0.000 2.690 147 G HA2 0.564 4.523 3.960 -0.001 0.000 0.291 147 G HA3 0.564 4.523 3.960 -0.001 0.000 0.291 147 G C -1.567 173.352 174.900 0.032 0.000 1.403 147 G CA -0.525 44.581 45.100 0.011 0.000 0.864 147 G HN 0.587 nan 8.290 nan 0.000 0.480 148 E N -0.048 120.174 120.200 0.037 0.000 2.222 148 E HA 0.460 4.810 4.350 -0.001 0.000 0.272 148 E C 0.060 176.724 176.600 0.107 0.000 0.982 148 E CA -0.907 55.532 56.400 0.066 0.000 0.842 148 E CB 2.212 31.937 29.700 0.042 0.000 1.144 148 E HN 0.248 nan 8.360 nan 0.000 0.397 149 F N 1.519 121.466 119.950 -0.006 0.000 2.128 149 F HA 0.083 4.610 4.527 -0.000 0.000 0.295 149 F C 0.770 176.571 175.800 0.002 0.000 1.100 149 F CA 0.666 58.666 58.000 -0.000 0.000 1.260 149 F CB 0.313 39.315 39.000 0.004 0.000 1.009 149 F HN 0.343 nan 8.300 nan 0.000 0.476 150 L N 2.663 123.868 121.223 -0.030 0.000 2.331 150 L HA 0.198 4.538 4.340 -0.001 0.000 0.278 150 L C -1.866 174.957 176.870 -0.079 0.000 1.106 150 L CA -1.268 53.505 54.840 -0.111 0.000 0.824 150 L CB 0.943 42.999 42.059 -0.005 0.000 1.142 150 L HN 0.007 nan 8.230 nan 0.000 0.443 151 P HA 0.136 nan 4.420 nan 0.000 0.256 151 P C 0.657 177.929 177.300 -0.047 0.000 1.384 151 P CA -0.043 63.007 63.100 -0.083 0.000 0.879 151 P CB 0.313 31.953 31.700 -0.101 0.000 1.403 152 R N 0.515 120.995 120.500 -0.033 0.000 2.046 152 R HA 0.100 4.440 4.340 -0.001 0.000 0.223 152 R C 1.000 177.291 176.300 -0.016 0.000 1.179 152 R CA 1.292 57.378 56.100 -0.023 0.000 0.952 152 R CB -0.915 29.375 30.300 -0.017 0.000 0.843 152 R HN 0.323 nan 8.270 nan 0.000 0.439 153 D N -1.581 118.813 120.400 -0.010 0.000 2.506 153 D HA 0.138 4.778 4.640 -0.001 0.000 0.254 153 D C 0.066 176.363 176.300 -0.005 0.000 1.089 153 D CA -0.160 53.836 54.000 -0.007 0.000 1.050 153 D CB 1.859 42.656 40.800 -0.005 0.000 1.221 153 D HN -0.063 nan 8.370 nan 0.000 0.589 154 T N -0.253 114.298 114.554 -0.005 0.000 2.990 154 T HA 0.186 4.535 4.350 -0.001 0.000 0.237 154 T C 1.641 176.340 174.700 -0.002 0.000 1.009 154 T CA 0.982 63.080 62.100 -0.004 0.000 1.195 154 T CB -0.563 68.302 68.868 -0.005 0.000 0.885 154 T HN 0.623 nan 8.240 nan 0.000 0.424 155 G N 1.130 109.928 108.800 -0.003 0.000 2.426 155 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.214 155 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.214 155 G C 1.646 176.545 174.900 -0.001 0.000 1.156 155 G CA -0.018 45.081 45.100 -0.003 0.000 0.802 155 G HN 0.334 nan 8.290 nan 0.000 0.534 156 R N -0.166 120.333 120.500 -0.001 0.000 2.200 156 R HA -0.022 4.318 4.340 -0.001 0.000 0.234 156 R C 2.192 178.496 176.300 0.007 0.000 1.127 156 R CA 0.792 56.892 56.100 -0.000 0.000 0.989 156 R CB -0.148 30.151 30.300 -0.001 0.000 0.869 156 R HN 0.325 nan 8.270 nan 0.000 0.459 157 I N 0.279 120.855 120.570 0.009 0.000 2.494 157 I HA -0.096 4.074 4.170 -0.001 0.000 0.250 157 I C 2.013 178.142 176.117 0.020 0.000 1.112 157 I CA 0.958 62.267 61.300 0.016 0.000 1.438 157 I CB -0.921 37.085 38.000 0.009 0.000 1.111 157 I HN 0.055 nan 8.210 nan 0.000 0.431 158 E N 1.237 121.444 120.200 0.012 0.000 2.150 158 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 158 E C 1.987 178.595 176.600 0.014 0.000 0.985 158 E CA 0.853 57.260 56.400 0.012 0.000 0.814 158 E CB -0.010 29.692 29.700 0.004 0.000 0.752 158 E HN 0.553 nan 8.360 nan 0.000 0.466 159 E N 0.513 120.718 120.200 0.008 0.000 2.106 159 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 159 E C 2.266 178.868 176.600 0.004 0.000 0.984 159 E CA 0.478 56.877 56.400 -0.001 0.000 0.806 159 E CB -0.000 29.693 29.700 -0.011 0.000 0.750 159 E HN 0.172 nan 8.360 nan 0.000 0.458 160 L N 0.380 121.619 121.223 0.028 0.000 2.056 160 L HA -0.133 4.206 4.340 -0.001 0.000 0.207 160 L C 2.541 179.517 176.870 0.176 0.000 1.078 160 L CA 0.849 55.733 54.840 0.074 0.000 0.749 160 L CB -0.355 41.771 42.059 0.112 0.000 0.901 160 L HN 0.149 nan 8.230 nan 0.000 0.433 161 A N -0.031 122.865 122.820 0.127 0.000 1.933 161 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 161 A C 2.480 180.126 177.584 0.103 0.000 1.175 161 A CA 1.739 53.849 52.037 0.121 0.000 0.628 161 A CB -0.644 18.385 19.000 0.048 0.000 0.814 161 A HN 0.416 nan 8.150 nan 0.000 0.444 162 A N -0.847 122.004 122.820 0.052 0.000 1.930 162 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 162 A C 2.237 179.822 177.584 0.001 0.000 1.175 162 A CA 1.702 53.752 52.037 0.022 0.000 0.627 162 A CB -0.495 18.507 19.000 0.002 0.000 0.815 162 A HN 0.594 nan 8.150 nan 0.000 0.443 163 M N -1.718 117.864 119.600 -0.029 0.000 2.132 163 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 163 M C 1.728 177.921 176.300 -0.179 0.000 1.065 163 M CA 1.802 57.021 55.300 -0.134 0.000 1.122 163 M CB -0.229 32.239 32.600 -0.221 0.000 1.365 163 M HN 0.387 nan 8.290 nan 0.000 0.411 164 F N 0.278 120.186 119.950 -0.069 0.000 2.234 164 F HA -0.080 4.446 4.527 -0.001 0.000 0.299 164 F C 2.472 178.240 175.800 -0.052 0.000 1.087 164 F CA 1.329 59.282 58.000 -0.078 0.000 1.340 164 F CB -0.386 38.548 39.000 -0.110 0.000 1.031 164 F HN 0.111 nan 8.300 nan 0.000 0.500 165 R N -0.346 120.232 120.500 0.131 0.000 2.148 165 R HA -0.097 4.243 4.340 -0.001 0.000 0.223 165 R C 2.070 178.385 176.300 0.026 0.000 1.088 165 R CA 0.658 56.800 56.100 0.070 0.000 0.985 165 R CB -0.236 30.094 30.300 0.050 0.000 0.880 165 R HN 0.267 nan 8.270 nan 0.000 0.451 166 Q N -0.227 119.571 119.800 -0.003 0.000 2.297 166 Q HA -0.006 4.333 4.340 -0.001 0.000 0.204 166 Q C 1.631 177.603 176.000 -0.047 0.000 0.962 166 Q CA 1.187 56.970 55.803 -0.033 0.000 0.879 166 Q CB 0.242 28.948 28.738 -0.053 0.000 0.947 166 Q HN 0.284 nan 8.270 nan 0.000 0.462 167 A N -0.538 122.255 122.820 -0.045 0.000 2.251 167 A HA 0.327 4.647 4.320 -0.001 0.000 0.209 167 A C 1.311 178.883 177.584 -0.020 0.000 1.187 167 A CA 0.848 52.851 52.037 -0.056 0.000 0.823 167 A CB -0.023 18.933 19.000 -0.074 0.000 0.846 167 A HN 0.364 nan 8.150 nan 0.000 0.486 168 G N -1.191 107.619 108.800 0.016 0.000 2.149 168 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.235 168 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.235 168 G C -0.080 174.871 174.900 0.086 0.000 1.018 168 G CA 0.104 45.226 45.100 0.037 0.000 0.728 168 G HN 0.827 nan 8.290 nan 0.000 0.508 169 V N 0.798 120.785 119.914 0.121 0.000 2.370 169 V HA 0.388 4.508 4.120 -0.001 0.000 0.283 169 V C 0.387 176.544 176.094 0.105 0.000 1.023 169 V CA -1.115 61.281 62.300 0.159 0.000 0.857 169 V CB 1.801 33.767 31.823 0.238 0.000 0.985 169 V HN 0.348 nan 8.190 nan 0.000 0.443 170 D N 3.319 123.773 120.400 0.091 0.000 2.426 170 D HA 0.006 4.646 4.640 -0.001 0.000 0.261 170 D C -0.573 175.732 176.300 0.008 0.000 1.245 170 D CA 0.436 54.467 54.000 0.052 0.000 0.917 170 D CB 0.644 41.479 40.800 0.058 0.000 1.123 170 D HN 0.649 nan 8.370 nan 0.000 0.508 171 C N 5.872 125.170 119.300 -0.003 0.000 2.407 171 C HA 0.527 4.987 4.460 -0.001 0.000 0.328 171 C C -0.195 174.777 174.990 -0.031 0.000 1.137 171 C CA -0.779 58.209 59.018 -0.050 0.000 1.390 171 C CB 0.446 28.167 27.740 -0.032 0.000 1.989 171 C HN 0.640 nan 8.230 nan 0.000 0.432 172 R N 2.447 122.921 120.500 -0.044 0.000 2.758 172 R HA 0.822 5.162 4.340 -0.001 0.000 0.265 172 R C -0.470 175.810 176.300 -0.033 0.000 1.016 172 R CA -0.025 56.058 56.100 -0.029 0.000 1.040 172 R CB 1.460 31.744 30.300 -0.027 0.000 1.152 172 R HN 0.673 nan 8.270 nan 0.000 0.503 173 T N 0.694 115.235 114.554 -0.021 0.000 2.861 173 T HA 0.465 4.815 4.350 -0.001 0.000 0.287 173 T C -1.095 173.597 174.700 -0.015 0.000 1.003 173 T CA -0.457 61.633 62.100 -0.018 0.000 0.977 173 T CB 1.616 70.479 68.868 -0.010 0.000 0.996 173 T HN 0.531 nan 8.240 nan 0.000 0.448 174 T N 0.727 115.273 114.554 -0.013 0.000 2.906 174 T HA 0.365 4.715 4.350 -0.001 0.000 0.295 174 T C 0.024 174.719 174.700 -0.008 0.000 1.075 174 T CA -0.728 61.365 62.100 -0.011 0.000 1.005 174 T CB 1.309 70.170 68.868 -0.011 0.000 1.136 174 T HN 0.438 nan 8.240 nan 0.000 0.498 175 D N 1.050 121.444 120.400 -0.010 0.000 2.249 175 D HA 0.090 4.730 4.640 -0.001 0.000 0.205 175 D C 0.076 176.369 176.300 -0.012 0.000 0.962 175 D CA 0.596 54.589 54.000 -0.012 0.000 0.860 175 D CB 0.255 41.047 40.800 -0.014 0.000 0.955 175 D HN 0.444 nan 8.370 nan 0.000 0.505 176 D N 0.417 120.812 120.400 -0.008 0.000 2.479 176 D HA 0.089 4.728 4.640 -0.001 0.000 0.247 176 D C 0.918 177.225 176.300 0.012 0.000 1.119 176 D CA -0.411 53.587 54.000 -0.004 0.000 0.922 176 D CB 0.825 41.619 40.800 -0.009 0.000 1.014 176 D HN -0.149 nan 8.370 nan 0.000 0.510 177 L N 3.735 124.971 121.223 0.021 0.000 2.141 177 L HA 0.022 4.362 4.340 -0.001 0.000 0.209 177 L C 2.022 178.932 176.870 0.067 0.000 1.094 177 L CA 1.626 56.490 54.840 0.041 0.000 0.763 177 L CB -0.165 41.927 42.059 0.055 0.000 0.908 177 L HN 0.218 nan 8.230 nan 0.000 0.437 178 K N -0.511 119.935 120.400 0.076 0.000 2.032 178 K HA -0.256 4.064 4.320 -0.001 0.000 0.209 178 K C 2.433 179.164 176.600 0.219 0.000 1.048 178 K CA 1.767 58.134 56.287 0.134 0.000 0.927 178 K CB -0.208 32.345 32.500 0.089 0.000 0.712 178 K HN 0.300 nan 8.250 nan 0.000 0.441 179 R N 0.094 120.662 120.500 0.113 0.000 2.081 179 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 179 R C 2.055 178.419 176.300 0.107 0.000 1.131 179 R CA 1.410 57.561 56.100 0.084 0.000 0.960 179 R CB -0.235 30.058 30.300 -0.011 0.000 0.856 179 R HN 0.233 nan 8.270 nan 0.000 0.436 180 A N 1.150 124.014 122.820 0.073 0.000 1.969 180 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 180 A C 2.119 179.758 177.584 0.092 0.000 1.169 180 A CA 0.816 52.891 52.037 0.062 0.000 0.635 180 A CB -0.336 18.686 19.000 0.036 0.000 0.810 180 A HN 0.215 nan 8.150 nan 0.000 0.445 181 R N -1.414 119.138 120.500 0.087 0.000 2.075 181 R HA -0.158 4.181 4.340 -0.001 0.000 0.232 181 R C 1.896 178.199 176.300 0.005 0.000 1.126 181 R CA 1.401 57.515 56.100 0.024 0.000 0.963 181 R CB -0.630 29.649 30.300 -0.035 0.000 0.858 181 R HN 0.785 nan 8.270 nan 0.000 0.435 182 W N 1.354 122.663 121.300 0.015 0.000 2.402 182 W HA -0.061 4.598 4.660 -0.001 0.000 0.286 182 W C 2.097 178.650 176.519 0.057 0.000 1.221 182 W CA 0.616 57.972 57.345 0.017 0.000 1.257 182 W CB -0.103 29.338 29.460 -0.031 0.000 1.120 182 W HN 0.220 nan 8.180 nan 0.000 0.551 183 E N 0.081 120.434 120.200 0.255 0.000 2.204 183 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 183 E C 1.983 178.795 176.600 0.354 0.000 0.989 183 E CA 0.900 57.437 56.400 0.227 0.000 0.824 183 E CB -0.104 29.632 29.700 0.060 0.000 0.756 183 E HN 0.205 nan 8.360 nan 0.000 0.477 184 K N 0.266 120.840 120.400 0.290 0.000 2.243 184 K HA -0.057 4.262 4.320 -0.001 0.000 0.201 184 K C 1.671 178.458 176.600 0.312 0.000 1.051 184 K CA 0.160 56.661 56.287 0.357 0.000 0.970 184 K CB 0.251 32.904 32.500 0.256 0.000 0.755 184 K HN 0.021 nan 8.250 nan 0.000 0.465 185 L N 0.720 122.054 121.223 0.184 0.000 2.275 185 L HA -0.102 4.238 4.340 -0.001 0.000 0.215 185 L C 1.867 178.844 176.870 0.178 0.000 1.119 185 L CA 1.065 55.956 54.840 0.085 0.000 0.790 185 L CB -0.272 41.732 42.059 -0.092 0.000 0.919 185 L HN -0.052 nan 8.230 nan 0.000 0.443 186 V N -2.568 117.533 119.914 0.312 0.000 2.809 186 V HA -0.254 3.865 4.120 -0.001 0.000 0.256 186 V C 1.958 178.264 176.094 0.353 0.000 1.080 186 V CA 1.325 63.822 62.300 0.329 0.000 1.102 186 V CB -0.591 31.503 31.823 0.451 0.000 0.705 186 V HN 0.614 nan 8.190 nan 0.000 0.475 187 W N 0.556 122.025 121.300 0.281 0.000 2.574 187 W HA 0.089 4.748 4.660 -0.001 0.000 0.282 187 W C 2.248 178.958 176.519 0.318 0.000 1.197 187 W CA 0.649 58.227 57.345 0.387 0.000 1.376 187 W CB 0.029 29.782 29.460 0.488 0.000 1.091 187 W HN 0.164 nan 8.180 nan 0.000 0.569 188 N N 0.694 119.632 118.700 0.398 0.000 2.106 188 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 188 N C 1.724 177.182 175.510 -0.087 0.000 1.029 188 N CA 2.140 55.299 53.050 0.182 0.000 0.848 188 N CB -0.748 37.806 38.487 0.111 0.000 1.007 188 N HN 0.154 nan 8.380 nan 0.000 0.423 189 I N 1.278 121.732 120.570 -0.194 0.000 2.127 189 I HA -0.198 3.971 4.170 -0.001 0.000 0.241 189 I C -0.738 175.307 176.117 -0.120 0.000 1.075 189 I CA 1.260 62.336 61.300 -0.373 0.000 1.334 189 I CB -1.124 36.674 38.000 -0.337 0.000 1.040 189 I HN 0.192 nan 8.210 nan 0.000 0.405 190 P HA -0.109 nan 4.420 nan 0.000 0.220 190 P C 1.604 178.623 177.300 -0.469 0.000 1.152 190 P CA 1.658 64.552 63.100 -0.343 0.000 0.812 190 P CB -0.060 31.304 31.700 -0.560 0.000 0.792 191 F N -0.318 119.410 119.950 -0.370 0.000 2.619 191 F HA 0.124 4.650 4.527 -0.001 0.000 0.293 191 F C 1.836 177.458 175.800 -0.296 0.000 1.119 191 F CA 0.345 58.041 58.000 -0.506 0.000 1.445 191 F CB -0.547 37.726 39.000 -1.212 0.000 1.119 191 F HN -0.150 nan 8.300 nan 0.000 0.573 192 N N -0.213 118.482 118.700 -0.010 0.000 2.422 192 N HA 0.031 4.770 4.740 -0.001 0.000 0.181 192 N C 1.880 177.503 175.510 0.188 0.000 1.080 192 N CA 0.745 53.862 53.050 0.112 0.000 0.893 192 N CB -0.162 38.421 38.487 0.159 0.000 0.973 192 N HN 0.241 nan 8.380 nan 0.000 0.456 193 G N 0.159 109.093 108.800 0.224 0.000 2.518 193 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.213 193 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.213 193 G C 1.176 176.100 174.900 0.039 0.000 1.226 193 G CA 0.132 45.373 45.100 0.235 0.000 0.822 193 G HN 0.091 nan 8.290 nan 0.000 0.546 194 L N 0.670 121.886 121.223 -0.012 0.000 2.131 194 L HA -0.004 4.335 4.340 -0.001 0.000 0.210 194 L C 2.855 179.719 176.870 -0.010 0.000 1.092 194 L CA 0.805 55.621 54.840 -0.040 0.000 0.759 194 L CB -0.673 41.329 42.059 -0.095 0.000 0.903 194 L HN 0.289 nan 8.230 nan 0.000 0.435 195 C N -1.800 117.510 119.300 0.017 0.000 2.475 195 C HA 0.056 4.516 4.460 -0.001 0.000 0.279 195 C C 2.906 177.900 174.990 0.006 0.000 1.322 195 C CA 0.367 59.400 59.018 0.025 0.000 1.734 195 C CB -1.076 26.691 27.740 0.044 0.000 2.005 195 C HN 0.594 nan 8.230 nan 0.000 0.495 196 A N 0.217 123.043 122.820 0.010 0.000 1.897 196 A HA -0.061 4.259 4.320 -0.001 0.000 0.215 196 A C 2.008 179.580 177.584 -0.020 0.000 1.181 196 A CA 1.295 53.332 52.037 -0.000 0.000 0.620 196 A CB -0.606 18.404 19.000 0.016 0.000 0.821 196 A HN 0.467 nan 8.150 nan 0.000 0.443 197 L N -0.280 120.924 121.223 -0.031 0.000 1.994 197 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 197 L C 2.120 178.971 176.870 -0.033 0.000 1.071 197 L CA 1.891 56.704 54.840 -0.045 0.000 0.745 197 L CB -0.387 41.636 42.059 -0.059 0.000 0.892 197 L HN 0.367 nan 8.230 nan 0.000 0.431 198 L N -0.878 120.331 121.223 -0.024 0.000 2.492 198 L HA 0.018 4.358 4.340 -0.001 0.000 0.223 198 L C 0.684 177.546 176.870 -0.014 0.000 1.132 198 L CA 0.198 55.027 54.840 -0.018 0.000 0.850 198 L CB -0.294 41.758 42.059 -0.011 0.000 0.966 198 L HN 0.410 nan 8.230 nan 0.000 0.454 199 Q N 0.548 120.339 119.800 -0.014 0.000 2.463 199 Q HA -0.234 4.106 4.340 -0.001 0.000 0.299 199 Q C -0.391 175.602 176.000 -0.011 0.000 1.353 199 Q CA 0.562 56.356 55.803 -0.015 0.000 0.828 199 Q CB -1.625 27.102 28.738 -0.018 0.000 1.157 199 Q HN 0.575 nan 8.270 nan 0.000 0.436 200 Q N 0.097 119.894 119.800 -0.004 0.000 2.331 200 Q HA 0.481 4.820 4.340 -0.001 0.000 0.272 200 Q C -2.413 173.593 176.000 0.011 0.000 1.062 200 Q CA -2.163 53.642 55.803 0.003 0.000 0.806 200 Q CB 2.601 31.346 28.738 0.011 0.000 1.312 200 Q HN -0.011 nan 8.270 nan 0.000 0.431 201 P HA -0.068 nan 4.420 nan 0.000 0.271 201 P C 0.911 178.249 177.300 0.064 0.000 1.233 201 P CA -0.067 63.045 63.100 0.020 0.000 0.789 201 P CB 0.714 32.424 31.700 0.016 0.000 0.951 202 V N -0.843 119.128 119.914 0.094 0.000 2.594 202 V HA -0.233 3.886 4.120 -0.001 0.000 0.253 202 V C 1.996 178.164 176.094 0.124 0.000 1.069 202 V CA 2.056 64.439 62.300 0.138 0.000 1.082 202 V CB -1.805 30.067 31.823 0.082 0.000 0.680 202 V HN 0.542 nan 8.190 nan 0.000 0.469 203 N N 1.468 120.219 118.700 0.084 0.000 2.244 203 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 203 N C 1.772 177.320 175.510 0.064 0.000 1.016 203 N CA 1.929 55.019 53.050 0.066 0.000 0.866 203 N CB -0.502 38.012 38.487 0.045 0.000 0.980 203 N HN 0.551 nan 8.380 nan 0.000 0.430 204 L N 0.086 121.344 121.223 0.060 0.000 2.095 204 L HA 0.020 4.359 4.340 -0.001 0.000 0.204 204 L C 2.288 179.192 176.870 0.056 0.000 1.080 204 L CA 0.529 55.398 54.840 0.047 0.000 0.759 204 L CB -0.348 41.732 42.059 0.034 0.000 0.914 204 L HN -0.030 nan 8.230 nan 0.000 0.439 205 I N -0.499 120.118 120.570 0.079 0.000 2.208 205 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 205 I C 2.000 178.176 176.117 0.100 0.000 1.097 205 I CA 1.264 62.616 61.300 0.086 0.000 1.363 205 I CB -0.265 37.808 38.000 0.121 0.000 1.051 205 I HN 0.138 nan 8.210 nan 0.000 0.413 206 L N -0.044 121.260 121.223 0.135 0.000 2.552 206 L HA 0.095 4.435 4.340 -0.001 0.000 0.227 206 L C 2.309 179.226 176.870 0.079 0.000 1.146 206 L CA 1.103 56.020 54.840 0.128 0.000 0.858 206 L CB -1.477 40.673 42.059 0.151 0.000 0.969 206 L HN 0.194 nan 8.230 nan 0.000 0.451 207 A N -0.769 122.088 122.820 0.061 0.000 1.855 207 A HA -0.052 4.268 4.320 -0.001 0.000 0.213 207 A C 1.525 179.130 177.584 0.035 0.000 1.195 207 A CA 0.430 52.493 52.037 0.043 0.000 0.610 207 A CB -0.177 18.844 19.000 0.035 0.000 0.837 207 A HN 0.239 nan 8.150 nan 0.000 0.444 208 R N 0.624 121.143 120.500 0.032 0.000 2.389 208 R HA 0.168 4.507 4.340 -0.001 0.000 0.295 208 R C 0.360 176.676 176.300 0.026 0.000 1.075 208 R CA 0.387 56.502 56.100 0.024 0.000 1.005 208 R CB 0.601 30.912 30.300 0.018 0.000 0.987 208 R HN 0.661 nan 8.270 nan 0.000 0.452 209 D N 2.185 122.598 120.400 0.022 0.000 2.178 209 D HA -0.172 4.468 4.640 -0.001 0.000 0.202 209 D C 1.543 177.853 176.300 0.018 0.000 0.974 209 D CA 1.131 55.144 54.000 0.023 0.000 0.841 209 D CB -0.141 40.671 40.800 0.020 0.000 0.953 209 D HN 0.374 nan 8.370 nan 0.000 0.478 210 V N -1.369 118.552 119.914 0.013 0.000 2.548 210 V HA -0.125 3.995 4.120 -0.001 0.000 0.249 210 V C 2.122 178.217 176.094 0.003 0.000 1.055 210 V CA 1.569 63.873 62.300 0.007 0.000 1.065 210 V CB -0.769 31.057 31.823 0.005 0.000 0.681 210 V HN 0.128 nan 8.190 nan 0.000 0.462 211 S N 0.212 115.915 115.700 0.005 0.000 2.414 211 S HA 0.004 4.474 4.470 -0.001 0.000 0.227 211 S C 2.072 176.669 174.600 -0.005 0.000 1.022 211 S CA 1.164 59.363 58.200 -0.003 0.000 0.958 211 S CB -0.295 62.909 63.200 0.006 0.000 0.797 211 S HN 0.603 nan 8.310 nan 0.000 0.493 212 R N 1.424 121.933 120.500 0.015 0.000 2.092 212 R HA 0.030 4.370 4.340 -0.001 0.000 0.231 212 R C 2.358 178.663 176.300 0.009 0.000 1.119 212 R CA 1.019 57.133 56.100 0.025 0.000 0.970 212 R CB -0.178 30.148 30.300 0.044 0.000 0.864 212 R HN 0.280 nan 8.270 nan 0.000 0.440 213 K N 0.958 121.363 120.400 0.007 0.000 2.147 213 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 213 K C 2.042 178.638 176.600 -0.007 0.000 1.049 213 K CA 0.853 57.143 56.287 0.005 0.000 0.936 213 K CB 0.021 32.526 32.500 0.007 0.000 0.722 213 K HN 0.157 nan 8.250 nan 0.000 0.446 214 L N 0.742 121.952 121.223 -0.020 0.000 2.027 214 L HA -0.158 4.182 4.340 -0.001 0.000 0.206 214 L C 2.138 178.970 176.870 -0.064 0.000 1.074 214 L CA 1.185 56.004 54.840 -0.035 0.000 0.745 214 L CB -0.240 41.794 42.059 -0.041 0.000 0.898 214 L HN 0.064 nan 8.230 nan 0.000 0.433 215 V N -0.007 119.848 119.914 -0.098 0.000 2.287 215 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 215 V C 2.612 178.648 176.094 -0.097 0.000 1.053 215 V CA 1.790 63.983 62.300 -0.179 0.000 1.027 215 V CB -0.734 30.942 31.823 -0.245 0.000 0.646 215 V HN 0.457 nan 8.190 nan 0.000 0.447 216 R N 0.199 120.679 120.500 -0.033 0.000 2.097 216 R HA -0.179 4.161 4.340 -0.001 0.000 0.236 216 R C 2.534 178.838 176.300 0.008 0.000 1.135 216 R CA 1.866 57.970 56.100 0.006 0.000 0.934 216 R CB -1.122 29.191 30.300 0.020 0.000 0.846 216 R HN 0.600 nan 8.270 nan 0.000 0.431 217 G N 0.975 109.775 108.800 0.000 0.000 2.469 217 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.219 217 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.219 217 G C 1.455 176.362 174.900 0.011 0.000 1.150 217 G CA 0.973 46.078 45.100 0.008 0.000 0.763 217 G HN 0.202 nan 8.290 nan 0.000 0.561 218 I N 0.268 120.833 120.570 -0.008 0.000 2.142 218 I HA -0.176 3.994 4.170 -0.001 0.000 0.240 218 I C 2.990 179.121 176.117 0.023 0.000 1.078 218 I CA 1.119 62.420 61.300 0.001 0.000 1.343 218 I CB -0.200 37.779 38.000 -0.035 0.000 1.046 218 I HN 0.154 nan 8.210 nan 0.000 0.405 219 M N 0.010 119.617 119.600 0.011 0.000 2.106 219 M HA -0.261 4.219 4.480 -0.001 0.000 0.259 219 M C 2.343 178.696 176.300 0.089 0.000 1.068 219 M CA 1.951 57.289 55.300 0.062 0.000 1.100 219 M CB -0.450 32.189 32.600 0.066 0.000 1.351 219 M HN 0.255 nan 8.290 nan 0.000 0.404 220 L N -0.493 120.769 121.223 0.065 0.000 2.141 220 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 220 L C 2.230 179.131 176.870 0.051 0.000 1.094 220 L CA 1.188 56.064 54.840 0.060 0.000 0.763 220 L CB -0.524 41.563 42.059 0.047 0.000 0.908 220 L HN 0.344 nan 8.230 nan 0.000 0.437 221 E N -0.559 119.675 120.200 0.056 0.000 2.152 221 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 221 E C 2.250 178.902 176.600 0.086 0.000 0.983 221 E CA 0.956 57.392 56.400 0.060 0.000 0.818 221 E CB 0.097 29.836 29.700 0.066 0.000 0.758 221 E HN 0.291 nan 8.360 nan 0.000 0.467 222 V N 1.280 121.270 119.914 0.126 0.000 2.453 222 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 222 V C 2.152 178.340 176.094 0.157 0.000 1.048 222 V CA 1.269 63.707 62.300 0.230 0.000 1.049 222 V CB -0.297 31.672 31.823 0.243 0.000 0.672 222 V HN 0.248 nan 8.190 nan 0.000 0.457 223 I N 0.580 121.195 120.570 0.075 0.000 2.286 223 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 223 I C 2.664 178.683 176.117 -0.163 0.000 1.104 223 I CA 1.319 62.603 61.300 -0.027 0.000 1.397 223 I CB -0.522 37.498 38.000 0.033 0.000 1.072 223 I HN 0.268 nan 8.210 nan 0.000 0.417 224 A N 0.876 123.638 122.820 -0.098 0.000 1.933 224 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 224 A C 2.413 179.871 177.584 -0.209 0.000 1.175 224 A CA 1.906 53.870 52.037 -0.122 0.000 0.628 224 A CB -1.352 17.623 19.000 -0.041 0.000 0.814 224 A HN 0.461 nan 8.150 nan 0.000 0.444 225 G N -0.779 107.891 108.800 -0.216 0.000 2.422 225 G HA2 0.084 4.044 3.960 -0.001 0.000 0.218 225 G HA3 0.084 4.044 3.960 -0.001 0.000 0.218 225 G C 1.675 176.076 174.900 -0.831 0.000 1.140 225 G CA 1.225 46.133 45.100 -0.320 0.000 0.775 225 G HN 0.754 nan 8.290 nan 0.000 0.545 226 A N 1.299 123.429 122.820 -1.150 0.000 1.930 226 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 226 A C 2.223 179.256 177.584 -0.917 0.000 1.175 226 A CA 1.695 52.820 52.037 -1.520 0.000 0.627 226 A CB -0.367 18.028 19.000 -1.008 0.000 0.815 226 A HN 0.316 nan 8.150 nan 0.000 0.443 227 N N 0.349 118.610 118.700 -0.733 0.000 2.309 227 N HA -0.016 4.724 4.740 -0.001 0.000 0.182 227 N C 1.109 176.191 175.510 -0.714 0.000 1.018 227 N CA 1.232 53.721 53.050 -0.935 0.000 0.876 227 N CB -0.321 37.627 38.487 -0.898 0.000 0.972 227 N HN 0.440 nan 8.380 nan 0.000 0.434 228 A N -0.270 122.291 122.820 -0.432 0.000 2.708 228 A HA 0.221 4.541 4.320 -0.001 0.000 0.293 228 A C 1.321 178.780 177.584 -0.208 0.000 1.303 228 A CA -0.198 51.703 52.037 -0.226 0.000 0.949 228 A CB 0.213 19.140 19.000 -0.122 0.000 1.121 228 A HN -0.032 nan 8.150 nan 0.000 0.542 229 Q N -0.345 119.270 119.800 -0.308 0.000 2.319 229 Q HA 0.307 4.647 4.340 -0.001 0.000 0.202 229 Q C 0.923 176.836 176.000 -0.144 0.000 0.896 229 Q CA 0.797 56.464 55.803 -0.228 0.000 0.942 229 Q CB 0.220 28.747 28.738 -0.353 0.000 1.083 229 Q HN 1.043 nan 8.270 nan 0.000 0.510 230 G N 0.813 109.535 108.800 -0.129 0.000 2.291 230 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.271 230 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.271 230 G C -0.669 174.190 174.900 -0.067 0.000 1.099 230 G CA 0.007 45.070 45.100 -0.062 0.000 0.919 230 G HN 0.174 nan 8.290 nan 0.000 0.496 231 L N -0.183 120.976 121.223 -0.106 0.000 2.453 231 L HA 0.699 5.039 4.340 -0.001 0.000 0.261 231 L C 1.964 178.828 176.870 -0.009 0.000 1.179 231 L CA 0.997 55.786 54.840 -0.086 0.000 0.813 231 L CB 0.714 42.671 42.059 -0.170 0.000 1.110 231 L HN 0.496 nan 8.230 nan 0.000 0.466 232 A N 0.658 123.473 122.820 -0.007 0.000 1.929 232 A HA 0.022 4.342 4.320 -0.001 0.000 0.216 232 A C 0.990 178.599 177.584 0.042 0.000 1.176 232 A CA 1.566 53.611 52.037 0.012 0.000 0.628 232 A CB -0.236 18.762 19.000 -0.004 0.000 0.816 232 A HN 0.647 nan 8.150 nan 0.000 0.444 233 T N -2.018 112.562 114.554 0.043 0.000 2.916 233 T HA 0.534 4.884 4.350 -0.001 0.000 0.298 233 T C -1.103 173.663 174.700 0.112 0.000 1.031 233 T CA -0.683 61.467 62.100 0.083 0.000 0.993 233 T CB 0.462 69.349 68.868 0.031 0.000 1.045 233 T HN 0.130 nan 8.240 nan 0.000 0.454 234 F N 3.986 123.891 119.950 -0.075 0.000 2.495 234 F HA 0.410 4.937 4.527 -0.000 0.000 0.365 234 F C 0.906 176.649 175.800 -0.094 0.000 1.090 234 F CA -0.619 57.330 58.000 -0.086 0.000 1.235 234 F CB 0.638 39.597 39.000 -0.067 0.000 1.119 234 F HN 0.434 nan 8.300 nan 0.000 0.562 235 I N 4.802 125.299 120.570 -0.121 0.000 2.396 235 I HA 0.229 4.399 4.170 -0.001 0.000 0.289 235 I C 0.322 176.426 176.117 -0.022 0.000 1.056 235 I CA -0.313 60.913 61.300 -0.123 0.000 1.365 235 I CB 0.543 38.420 38.000 -0.206 0.000 1.407 235 I HN 0.548 nan 8.210 nan 0.000 0.509 236 A N 5.233 128.071 122.820 0.030 0.000 2.304 236 A HA 0.422 4.742 4.320 -0.001 0.000 0.301 236 A C -0.442 177.205 177.584 0.104 0.000 1.132 236 A CA -0.841 51.245 52.037 0.083 0.000 0.819 236 A CB 0.341 19.391 19.000 0.083 0.000 1.094 236 A HN 0.773 nan 8.150 nan 0.000 0.492 237 D N 0.478 120.939 120.400 0.101 0.000 2.399 237 D HA 0.415 5.054 4.640 -0.001 0.000 0.241 237 D C 1.023 177.393 176.300 0.116 0.000 1.133 237 D CA 0.682 54.750 54.000 0.113 0.000 0.890 237 D CB 0.562 41.413 40.800 0.084 0.000 1.201 237 D HN 1.174 nan 8.370 nan 0.000 0.432 238 G N 0.585 109.460 108.800 0.126 0.000 2.307 238 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.210 238 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.210 238 G C 0.702 175.690 174.900 0.147 0.000 1.005 238 G CA 0.097 45.265 45.100 0.113 0.000 0.634 238 G HN 0.550 nan 8.290 nan 0.000 0.496 239 Y N 1.723 122.055 120.300 0.054 0.000 2.421 239 Y HA 0.135 4.684 4.550 -0.001 0.000 0.292 239 Y C 2.726 178.679 175.900 0.088 0.000 1.136 239 Y CA 2.053 60.188 58.100 0.058 0.000 1.255 239 Y CB 0.069 38.560 38.460 0.053 0.000 0.991 239 Y HN 0.187 nan 8.280 nan 0.000 0.552 240 V N 0.695 120.672 119.914 0.106 0.000 2.255 240 V HA -0.372 3.748 4.120 -0.001 0.000 0.247 240 V C 1.633 177.747 176.094 0.032 0.000 1.051 240 V CA 2.478 64.815 62.300 0.062 0.000 1.018 240 V CB -0.693 31.184 31.823 0.089 0.000 0.641 240 V HN 0.419 nan 8.190 nan 0.000 0.445 241 D N -0.256 120.169 120.400 0.042 0.000 2.144 241 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 241 D C 1.867 178.182 176.300 0.025 0.000 0.984 241 D CA 1.219 55.247 54.000 0.046 0.000 0.834 241 D CB -0.271 40.560 40.800 0.050 0.000 0.955 241 D HN 0.425 nan 8.370 nan 0.000 0.465 242 D N -0.152 120.225 120.400 -0.038 0.000 2.117 242 D HA -0.100 4.540 4.640 -0.001 0.000 0.197 242 D C 1.884 178.126 176.300 -0.096 0.000 0.987 242 D CA 0.791 54.738 54.000 -0.089 0.000 0.829 242 D CB -0.083 40.618 40.800 -0.166 0.000 0.961 242 D HN 0.139 nan 8.370 nan 0.000 0.460 243 M N -0.024 119.476 119.600 -0.166 0.000 2.319 243 M HA -0.015 4.464 4.480 -0.001 0.000 0.265 243 M C 2.003 178.481 176.300 0.297 0.000 1.068 243 M CA 0.375 55.712 55.300 0.062 0.000 1.118 243 M CB -0.578 32.078 32.600 0.093 0.000 1.395 243 M HN 0.025 nan 8.290 nan 0.000 0.435 244 L N 0.513 121.862 121.223 0.209 0.000 2.023 244 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 244 L C 2.092 179.072 176.870 0.184 0.000 1.073 244 L CA 1.879 56.861 54.840 0.236 0.000 0.745 244 L CB -0.563 41.595 42.059 0.164 0.000 0.900 244 L HN 0.279 nan 8.230 nan 0.000 0.435 245 E N -1.593 118.689 120.200 0.137 0.000 2.150 245 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 245 E C 1.978 178.646 176.600 0.114 0.000 0.985 245 E CA 1.173 57.635 56.400 0.103 0.000 0.814 245 E CB -0.242 29.506 29.700 0.079 0.000 0.752 245 E HN 0.421 nan 8.360 nan 0.000 0.466 246 F N 1.422 121.369 119.950 -0.006 0.000 2.102 246 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 246 F C 2.179 177.967 175.800 -0.021 0.000 1.105 246 F CA 1.715 59.690 58.000 -0.042 0.000 1.239 246 F CB -0.395 38.550 39.000 -0.091 0.000 0.991 246 F HN -0.108 nan 8.300 nan 0.000 0.474 247 T N -0.916 113.700 114.554 0.104 0.000 2.951 247 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 247 T C 1.399 176.058 174.700 -0.068 0.000 1.073 247 T CA 1.276 63.362 62.100 -0.023 0.000 1.134 247 T CB -0.390 68.405 68.868 -0.121 0.000 0.884 247 T HN 0.184 nan 8.240 nan 0.000 0.479 248 D N 1.267 121.661 120.400 -0.010 0.000 2.263 248 D HA 0.058 4.698 4.640 -0.001 0.000 0.208 248 D C 2.014 178.284 176.300 -0.049 0.000 0.971 248 D CA 0.715 54.714 54.000 -0.002 0.000 0.867 248 D CB -0.142 40.676 40.800 0.031 0.000 0.929 248 D HN 0.444 nan 8.370 nan 0.000 0.492 249 A N -0.699 122.050 122.820 -0.118 0.000 2.147 249 A HA 0.124 4.444 4.320 -0.001 0.000 0.211 249 A C 1.977 179.449 177.584 -0.188 0.000 1.160 249 A CA 0.002 51.950 52.037 -0.147 0.000 0.781 249 A CB -0.238 18.655 19.000 -0.178 0.000 0.842 249 A HN 0.139 nan 8.150 nan 0.000 0.475 250 M N -0.618 118.844 119.600 -0.231 0.000 2.460 250 M HA 0.077 4.557 4.480 -0.001 0.000 0.263 250 M C 1.635 177.883 176.300 -0.086 0.000 1.071 250 M CA 0.895 56.061 55.300 -0.224 0.000 1.096 250 M CB -0.323 32.139 32.600 -0.231 0.000 1.408 250 M HN 0.634 nan 8.290 nan 0.000 0.463 251 G N 0.877 109.649 108.800 -0.046 0.000 2.561 251 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.289 251 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.289 251 G C 0.133 175.059 174.900 0.044 0.000 1.169 251 G CA 0.261 45.359 45.100 -0.004 0.000 0.980 251 G HN 0.516 nan 8.290 nan 0.000 0.550 252 E N 0.624 120.857 120.200 0.055 0.000 2.364 252 E HA 0.427 4.777 4.350 -0.001 0.000 0.270 252 E C -0.418 176.252 176.600 0.117 0.000 1.398 252 E CA -0.448 55.992 56.400 0.067 0.000 1.721 252 E CB -0.244 29.477 29.700 0.036 0.000 1.525 252 E HN 0.445 nan 8.360 nan 0.000 0.446 253 Y N 0.915 121.218 120.300 0.004 0.000 2.304 253 Y HA 0.223 4.773 4.550 -0.001 0.000 0.328 253 Y C -0.382 175.549 175.900 0.051 0.000 1.123 253 Y CA -0.496 57.617 58.100 0.022 0.000 1.218 253 Y CB 0.664 39.142 38.460 0.030 0.000 1.207 253 Y HN -0.114 nan 8.280 nan 0.000 0.495 254 K N 8.722 128.788 120.400 -0.557 0.000 2.389 254 K HA 0.333 4.653 4.320 -0.001 0.000 0.261 254 K C -2.586 173.536 176.600 -0.797 0.000 1.014 254 K CA -1.913 54.082 56.287 -0.487 0.000 0.920 254 K CB 1.298 33.660 32.500 -0.230 0.000 1.149 254 K HN 0.455 nan 8.250 nan 0.000 0.444 255 P HA -0.053 nan 4.420 nan 0.000 0.272 255 P C 0.732 177.984 177.300 -0.080 0.000 1.254 255 P CA -0.157 62.808 63.100 -0.225 0.000 0.795 255 P CB 0.618 32.375 31.700 0.094 0.000 1.022 256 S N -0.445 115.289 115.700 0.056 0.000 2.382 256 S HA -0.189 4.281 4.470 -0.001 0.000 0.228 256 S C 1.882 176.520 174.600 0.063 0.000 1.027 256 S CA 1.283 59.520 58.200 0.061 0.000 0.991 256 S CB -1.073 62.185 63.200 0.096 0.000 0.823 256 S HN 0.308 nan 8.310 nan 0.000 0.469 257 M N 1.163 120.813 119.600 0.084 0.000 2.229 257 M HA -0.031 4.448 4.480 -0.001 0.000 0.264 257 M C 2.571 178.897 176.300 0.043 0.000 1.063 257 M CA 1.527 56.878 55.300 0.086 0.000 1.114 257 M CB -0.330 32.343 32.600 0.121 0.000 1.387 257 M HN 0.526 nan 8.290 nan 0.000 0.420 258 E N 0.716 120.925 120.200 0.015 0.000 2.106 258 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 258 E C 1.841 178.429 176.600 -0.019 0.000 0.984 258 E CA 0.937 57.331 56.400 -0.012 0.000 0.806 258 E CB 0.229 29.907 29.700 -0.037 0.000 0.750 258 E HN 0.335 nan 8.360 nan 0.000 0.458 259 I N 2.017 122.573 120.570 -0.024 0.000 2.226 259 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 259 I C 1.766 177.886 176.117 0.005 0.000 1.100 259 I CA 1.322 62.611 61.300 -0.018 0.000 1.374 259 I CB -1.129 36.859 38.000 -0.021 0.000 1.057 259 I HN 0.129 nan 8.210 nan 0.000 0.413 260 D N 0.329 120.745 120.400 0.027 0.000 2.144 260 D HA -0.189 4.451 4.640 -0.001 0.000 0.199 260 D C 2.270 178.578 176.300 0.014 0.000 0.984 260 D CA 0.936 54.961 54.000 0.041 0.000 0.834 260 D CB -0.195 40.655 40.800 0.083 0.000 0.955 260 D HN 0.161 nan 8.370 nan 0.000 0.465 261 R N 1.211 121.714 120.500 0.006 0.000 2.081 261 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 261 R C 1.861 178.151 176.300 -0.016 0.000 1.131 261 R CA 1.347 57.440 56.100 -0.011 0.000 0.960 261 R CB -0.170 30.123 30.300 -0.012 0.000 0.856 261 R HN 0.160 nan 8.270 nan 0.000 0.436 262 E N -0.153 120.038 120.200 -0.015 0.000 2.150 262 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 262 E C 1.355 177.946 176.600 -0.015 0.000 0.985 262 E CA 1.278 57.667 56.400 -0.018 0.000 0.814 262 E CB 0.079 29.766 29.700 -0.021 0.000 0.752 262 E HN 0.503 nan 8.360 nan 0.000 0.466 263 E N -0.815 119.379 120.200 -0.009 0.000 2.479 263 E HA 0.064 4.413 4.350 -0.001 0.000 0.193 263 E C 0.821 177.416 176.600 -0.010 0.000 1.049 263 E CA 0.241 56.638 56.400 -0.006 0.000 0.870 263 E CB 0.701 30.404 29.700 0.006 0.000 0.944 263 E HN 0.341 nan 8.360 nan 0.000 0.492 264 G N 2.766 111.555 108.800 -0.018 0.000 2.155 264 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.257 264 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.257 264 G C 0.273 175.146 174.900 -0.046 0.000 0.983 264 G CA 0.744 45.826 45.100 -0.031 0.000 0.676 264 G HN 0.371 nan 8.290 nan 0.000 0.528 265 R N 0.342 120.820 120.500 -0.037 0.000 2.500 265 R HA 0.722 5.062 4.340 -0.001 0.000 0.277 265 R C -1.884 174.338 176.300 -0.131 0.000 1.026 265 R CA -1.537 54.522 56.100 -0.068 0.000 1.058 265 R CB 0.980 31.287 30.300 0.011 0.000 1.078 265 R HN 0.156 nan 8.270 nan 0.000 0.509 266 P HA 0.062 nan 4.420 nan 0.000 0.274 266 P C -0.704 176.471 177.300 -0.209 0.000 1.264 266 P CA -0.289 62.564 63.100 -0.412 0.000 0.795 266 P CB 0.590 31.804 31.700 -0.810 0.000 1.064 267 L N -0.545 120.634 121.223 -0.074 0.000 2.303 267 L HA 0.374 4.714 4.340 -0.001 0.000 0.266 267 L C 0.910 177.941 176.870 0.268 0.000 1.011 267 L CA -0.665 54.255 54.840 0.133 0.000 0.818 267 L CB 1.339 43.437 42.059 0.064 0.000 1.326 267 L HN 0.276 nan 8.230 nan 0.000 0.435 268 E N 1.598 121.962 120.200 0.272 0.000 2.354 268 E HA 0.132 4.481 4.350 -0.001 0.000 0.252 268 E C 0.885 177.624 176.600 0.231 0.000 1.330 268 E CA -0.154 56.393 56.400 0.245 0.000 1.658 268 E CB 0.283 30.084 29.700 0.168 0.000 1.460 268 E HN 0.468 nan 8.360 nan 0.000 0.435 269 I N 0.586 121.280 120.570 0.208 0.000 2.226 269 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 269 I C 2.457 178.699 176.117 0.208 0.000 1.100 269 I CA 1.028 62.464 61.300 0.226 0.000 1.374 269 I CB -1.288 36.741 38.000 0.049 0.000 1.057 269 I HN 0.201 nan 8.210 nan 0.000 0.413 270 A N 1.134 124.032 122.820 0.130 0.000 1.908 270 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 270 A C 2.543 180.168 177.584 0.069 0.000 1.181 270 A CA 2.462 54.549 52.037 0.084 0.000 0.627 270 A CB -0.677 18.361 19.000 0.062 0.000 0.818 270 A HN 0.463 nan 8.150 nan 0.000 0.445 271 A N -0.718 122.144 122.820 0.070 0.000 1.924 271 A HA 0.233 4.552 4.320 -0.001 0.000 0.211 271 A C 2.064 179.641 177.584 -0.012 0.000 1.198 271 A CA 0.981 53.034 52.037 0.026 0.000 0.657 271 A CB -0.387 18.623 19.000 0.017 0.000 0.852 271 A HN 0.424 nan 8.150 nan 0.000 0.454 272 I N -2.044 118.528 120.570 0.004 0.000 2.353 272 I HA -0.137 4.032 4.170 -0.001 0.000 0.248 272 I C 2.046 177.979 176.117 -0.307 0.000 1.119 272 I CA 1.339 62.542 61.300 -0.162 0.000 1.417 272 I CB -0.205 37.692 38.000 -0.171 0.000 1.078 272 I HN 0.306 nan 8.210 nan 0.000 0.421 273 F N -0.311 119.632 119.950 -0.012 0.000 2.480 273 F HA 0.160 4.687 4.527 -0.000 0.000 0.280 273 F C 2.507 178.302 175.800 -0.007 0.000 1.002 273 F CA 0.106 58.102 58.000 -0.006 0.000 1.325 273 F CB -0.270 38.730 39.000 0.000 0.000 1.134 273 F HN -0.317 nan 8.300 nan 0.000 0.646 274 R N 0.313 120.927 120.500 0.190 0.000 2.073 274 R HA -0.000 4.339 4.340 -0.001 0.000 0.229 274 R C 1.960 178.273 176.300 0.022 0.000 1.120 274 R CA 1.703 57.858 56.100 0.093 0.000 0.967 274 R CB -1.421 28.915 30.300 0.061 0.000 0.862 274 R HN 0.249 nan 8.270 nan 0.000 0.436 275 T N 1.233 115.780 114.554 -0.012 0.000 2.737 275 T HA -0.053 4.297 4.350 -0.001 0.000 0.265 275 T C -1.060 173.608 174.700 -0.053 0.000 1.038 275 T CA 1.099 63.139 62.100 -0.100 0.000 1.144 275 T CB -1.048 67.773 68.868 -0.078 0.000 0.866 275 T HN 0.192 nan 8.240 nan 0.000 0.434 276 P HA 0.046 nan 4.420 nan 0.000 0.217 276 P C 1.561 179.008 177.300 0.245 0.000 1.150 276 P CA 0.727 63.880 63.100 0.088 0.000 0.832 276 P CB -0.223 31.342 31.700 -0.225 0.000 0.787 277 L N -0.975 120.336 121.223 0.146 0.000 2.046 277 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 277 L C 2.457 179.395 176.870 0.114 0.000 1.077 277 L CA 1.645 56.573 54.840 0.147 0.000 0.747 277 L CB -1.059 41.069 42.059 0.115 0.000 0.896 277 L HN -0.035 nan 8.230 nan 0.000 0.432 278 A N -0.992 121.849 122.820 0.035 0.000 1.933 278 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 278 A C 2.000 179.595 177.584 0.019 0.000 1.175 278 A CA 1.387 53.404 52.037 -0.033 0.000 0.628 278 A CB -0.740 18.163 19.000 -0.162 0.000 0.814 278 A HN 0.361 nan 8.150 nan 0.000 0.444 279 Y N 0.112 120.496 120.300 0.140 0.000 2.242 279 Y HA -0.009 4.541 4.550 -0.000 0.000 0.291 279 Y C 2.722 178.724 175.900 0.169 0.000 1.137 279 Y CA 0.611 58.818 58.100 0.178 0.000 1.181 279 Y CB -0.949 37.678 38.460 0.279 0.000 0.989 279 Y HN 0.315 nan 8.280 nan 0.000 0.527 280 G N -0.951 108.054 108.800 0.342 0.000 2.421 280 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.217 280 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.217 280 G C 1.842 176.821 174.900 0.131 0.000 1.143 280 G CA 0.756 45.981 45.100 0.208 0.000 0.784 280 G HN 0.434 nan 8.290 nan 0.000 0.541 281 A N 0.318 123.210 122.820 0.121 0.000 2.016 281 A HA 0.161 4.480 4.320 -0.001 0.000 0.217 281 A C 2.240 179.868 177.584 0.075 0.000 1.162 281 A CA 1.294 53.379 52.037 0.080 0.000 0.662 281 A CB -0.307 18.730 19.000 0.061 0.000 0.812 281 A HN 0.312 nan 8.150 nan 0.000 0.450 282 R N -0.183 120.377 120.500 0.100 0.000 2.115 282 R HA -0.079 4.261 4.340 -0.001 0.000 0.230 282 R C 0.707 177.059 176.300 0.085 0.000 1.111 282 R CA 1.404 57.563 56.100 0.098 0.000 0.976 282 R CB 0.015 30.403 30.300 0.147 0.000 0.870 282 R HN 0.387 nan 8.270 nan 0.000 0.445 283 E N -0.721 119.531 120.200 0.087 0.000 2.481 283 E HA 0.101 4.451 4.350 -0.001 0.000 0.198 283 E C 0.202 176.825 176.600 0.039 0.000 1.027 283 E CA 0.540 56.972 56.400 0.054 0.000 0.900 283 E CB 1.034 30.757 29.700 0.038 0.000 0.993 283 E HN 0.512 nan 8.360 nan 0.000 0.482 284 G N 2.163 110.991 108.800 0.046 0.000 2.385 284 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.294 284 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.294 284 G C -0.269 174.649 174.900 0.030 0.000 1.070 284 G CA -0.016 45.106 45.100 0.037 0.000 1.172 284 G HN 0.132 nan 8.290 nan 0.000 0.516 285 I N 0.803 121.395 120.570 0.037 0.000 2.406 285 I HA 0.646 4.816 4.170 -0.001 0.000 0.290 285 I C 0.685 176.826 176.117 0.040 0.000 0.999 285 I CA -0.481 60.836 61.300 0.028 0.000 1.124 285 I CB 2.015 40.023 38.000 0.013 0.000 1.289 285 I HN 0.540 nan 8.210 nan 0.000 0.441 286 A N 7.843 130.683 122.820 0.033 0.000 2.438 286 A HA 0.536 4.855 4.320 -0.001 0.000 0.280 286 A C 0.129 177.739 177.584 0.044 0.000 1.160 286 A CA 0.133 52.191 52.037 0.036 0.000 0.821 286 A CB -0.298 18.719 19.000 0.028 0.000 1.101 286 A HN 0.751 nan 8.150 nan 0.000 0.515 287 M N 4.713 124.347 119.600 0.056 0.000 2.944 287 M HA 0.200 4.680 4.480 -0.001 0.000 0.235 287 M C -2.058 174.280 176.300 0.063 0.000 1.188 287 M CA -1.269 54.072 55.300 0.068 0.000 0.688 287 M CB 1.557 34.216 32.600 0.099 0.000 1.406 287 M HN 0.396 nan 8.290 nan 0.000 0.479 288 P HA -0.012 nan 4.420 nan 0.000 0.219 288 P C 1.141 178.462 177.300 0.035 0.000 1.150 288 P CA 1.150 64.272 63.100 0.036 0.000 0.814 288 P CB 0.147 31.862 31.700 0.026 0.000 0.787 289 R N -0.447 120.075 120.500 0.038 0.000 2.075 289 R HA -0.049 4.291 4.340 -0.001 0.000 0.232 289 R C 2.079 178.412 176.300 0.055 0.000 1.126 289 R CA 1.253 57.373 56.100 0.034 0.000 0.963 289 R CB -1.205 29.111 30.300 0.027 0.000 0.858 289 R HN 0.092 nan 8.270 nan 0.000 0.435 290 V N 1.153 121.120 119.914 0.089 0.000 2.427 290 V HA -0.208 3.911 4.120 -0.001 0.000 0.248 290 V C 2.145 178.322 176.094 0.138 0.000 1.051 290 V CA 1.666 64.059 62.300 0.155 0.000 1.048 290 V CB -0.469 31.457 31.823 0.171 0.000 0.666 290 V HN 0.329 nan 8.190 nan 0.000 0.456 291 E N -0.372 119.881 120.200 0.087 0.000 2.051 291 E HA -0.276 4.074 4.350 -0.001 0.000 0.192 291 E C 2.186 178.793 176.600 0.011 0.000 0.991 291 E CA 1.846 58.277 56.400 0.052 0.000 0.799 291 E CB -0.166 29.559 29.700 0.042 0.000 0.748 291 E HN 0.571 nan 8.360 nan 0.000 0.449 292 M N 0.524 120.128 119.600 0.007 0.000 2.065 292 M HA -0.222 4.257 4.480 -0.001 0.000 0.259 292 M C 2.332 178.602 176.300 -0.051 0.000 1.069 292 M CA 1.319 56.608 55.300 -0.018 0.000 1.110 292 M CB -0.107 32.487 32.600 -0.010 0.000 1.328 292 M HN 0.142 nan 8.290 nan 0.000 0.405 293 L N 0.806 121.999 121.223 -0.049 0.000 2.012 293 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 293 L C 2.523 179.217 176.870 -0.293 0.000 1.073 293 L CA 2.391 57.158 54.840 -0.121 0.000 0.748 293 L CB -1.210 40.828 42.059 -0.035 0.000 0.891 293 L HN 0.390 nan 8.230 nan 0.000 0.431 294 A N -1.761 120.883 122.820 -0.294 0.000 1.917 294 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 294 A C 2.250 179.682 177.584 -0.253 0.000 1.182 294 A CA 2.578 54.371 52.037 -0.405 0.000 0.633 294 A CB -1.227 17.711 19.000 -0.102 0.000 0.819 294 A HN 0.554 nan 8.150 nan 0.000 0.448 295 T N 0.028 114.495 114.554 -0.144 0.000 2.896 295 T HA 0.056 4.406 4.350 -0.001 0.000 0.263 295 T C 1.771 176.408 174.700 -0.106 0.000 1.050 295 T CA 1.162 63.202 62.100 -0.100 0.000 1.140 295 T CB -0.266 68.567 68.868 -0.059 0.000 0.877 295 T HN 0.347 nan 8.240 nan 0.000 0.457 296 L N 0.338 121.491 121.223 -0.116 0.000 2.141 296 L HA -0.003 4.336 4.340 -0.001 0.000 0.209 296 L C 2.350 179.148 176.870 -0.120 0.000 1.094 296 L CA 0.457 55.236 54.840 -0.101 0.000 0.763 296 L CB -0.438 41.568 42.059 -0.090 0.000 0.908 296 L HN 0.198 nan 8.230 nan 0.000 0.437 297 L N 0.444 121.559 121.223 -0.179 0.000 2.056 297 L HA -0.202 4.137 4.340 -0.001 0.000 0.207 297 L C 2.648 179.434 176.870 -0.140 0.000 1.078 297 L CA 1.879 56.606 54.840 -0.189 0.000 0.749 297 L CB -0.737 41.124 42.059 -0.329 0.000 0.901 297 L HN 0.434 nan 8.230 nan 0.000 0.433 298 E N -2.303 117.815 120.200 -0.136 0.000 2.371 298 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 298 E C 1.698 178.253 176.600 -0.075 0.000 1.012 298 E CA 0.240 56.582 56.400 -0.095 0.000 0.860 298 E CB -0.210 29.440 29.700 -0.084 0.000 0.811 298 E HN 0.494 nan 8.360 nan 0.000 0.502 299 Q N 0.771 120.526 119.800 -0.075 0.000 2.123 299 Q HA 0.017 4.357 4.340 -0.001 0.000 0.199 299 Q C 2.159 178.126 176.000 -0.056 0.000 0.966 299 Q CA 1.490 57.258 55.803 -0.059 0.000 0.845 299 Q CB -0.027 28.678 28.738 -0.056 0.000 0.907 299 Q HN 0.438 nan 8.270 nan 0.000 0.439 300 A N 0.624 123.406 122.820 -0.064 0.000 1.968 300 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 300 A C 1.436 178.988 177.584 -0.053 0.000 1.169 300 A CA 1.449 53.452 52.037 -0.056 0.000 0.638 300 A CB -0.355 18.609 19.000 -0.060 0.000 0.812 300 A HN 0.448 nan 8.150 nan 0.000 0.446 301 T N 0.000 114.518 114.554 -0.060 0.000 3.816 301 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 301 T CA 0.000 62.064 62.100 -0.059 0.000 1.349 301 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658