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 1gsl_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTVNFTYPDF WSYSLKNGTE ITFLGDATRI PGALQLTKTD ANGNPVRSSA DATA SEQUENCE GQASYSEPVF LWDSTGKAAS FYTSFTFLLK NYGAPTADGL AFFLAPVDSS DATA SEQUENCE VKDYGGFLGL FRHETAADPS KNQVVAVEFD TWINKDWNDP PYPHIGIDVN DATA SEQUENCE SIVSVATTRW ENDDAYGSSI ATAHITYDAR SKILTVLLSY EHGRDYILSH DATA SEQUENCE VVDLAKVLPQ KVRIGFSAGV GYDEVTYILS WHFFSTLDGT NK 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.452 175.510 -0.097 0.000 1.280 2 N CA 0.000 52.891 53.050 -0.265 0.000 0.885 2 N CB 0.000 38.216 38.487 -0.452 0.000 1.341 3 T N -0.810 113.719 114.554 -0.042 0.000 2.937 3 T HA 0.785 5.135 4.350 -0.000 0.000 0.283 3 T C -0.238 174.459 174.700 -0.004 0.000 1.012 3 T CA -0.515 61.581 62.100 -0.007 0.000 0.997 3 T CB 2.366 71.184 68.868 -0.085 0.000 1.136 3 T HN -0.166 nan 8.240 nan 0.000 0.551 4 V N 1.482 121.384 119.914 -0.019 0.000 2.876 4 V HA 0.756 4.876 4.120 -0.000 0.000 0.312 4 V C -0.905 175.151 176.094 -0.063 0.000 1.085 4 V CA -0.947 61.364 62.300 0.018 0.000 0.945 4 V CB 1.962 33.825 31.823 0.068 0.000 1.017 4 V HN 1.114 nan 8.190 nan 0.000 0.428 5 N N 2.861 121.559 118.700 -0.002 0.000 2.599 5 N HA 0.585 5.325 4.740 -0.000 0.000 0.283 5 N C -1.365 174.157 175.510 0.019 0.000 1.160 5 N CA -0.464 52.578 53.050 -0.012 0.000 0.869 5 N CB 1.269 39.839 38.487 0.139 0.000 1.448 5 N HN 0.581 nan 8.380 nan 0.000 0.535 6 F N -0.059 119.783 119.950 -0.181 0.000 2.613 6 F HA 0.841 5.369 4.527 0.000 0.000 0.310 6 F C -1.254 174.393 175.800 -0.255 0.000 1.085 6 F CA -0.696 57.144 58.000 -0.266 0.000 0.945 6 F CB 1.761 40.521 39.000 -0.401 0.000 1.298 6 F HN 0.097 nan 8.300 nan 0.000 0.455 7 T N 2.132 116.681 114.554 -0.008 0.000 2.991 7 T HA 0.441 4.791 4.350 -0.000 0.000 0.303 7 T C -2.008 172.579 174.700 -0.187 0.000 1.015 7 T CA -0.494 61.627 62.100 0.035 0.000 1.007 7 T CB 0.852 69.785 68.868 0.108 0.000 1.034 7 T HN 0.536 nan 8.240 nan 0.000 0.446 8 Y N 3.178 123.595 120.300 0.195 0.000 2.447 8 Y HA 0.338 4.887 4.550 -0.000 0.000 0.325 8 Y C -2.009 173.824 175.900 -0.113 0.000 0.976 8 Y CA -2.387 55.702 58.100 -0.020 0.000 1.280 8 Y CB 1.528 39.882 38.460 -0.177 0.000 1.104 8 Y HN 0.458 nan 8.280 nan 0.000 0.486 9 P HA -0.083 nan 4.420 nan 0.000 0.218 9 P C -0.635 176.657 177.300 -0.013 0.000 1.149 9 P CA 1.444 64.562 63.100 0.030 0.000 0.817 9 P CB 0.424 32.154 31.700 0.051 0.000 0.785 10 D N -4.153 116.183 120.400 -0.107 0.000 2.713 10 D HA 0.244 4.884 4.640 -0.000 0.000 0.306 10 D C -1.077 174.989 176.300 -0.390 0.000 1.299 10 D CA -0.670 53.235 54.000 -0.159 0.000 0.823 10 D CB -0.275 40.608 40.800 0.138 0.000 1.353 10 D HN -0.267 nan 8.370 nan 0.000 0.447 11 F N -0.500 119.404 119.950 -0.078 0.000 2.850 11 F HA 0.360 4.886 4.527 -0.000 0.000 0.329 11 F C 0.189 175.918 175.800 -0.118 0.000 1.182 11 F CA -0.962 56.996 58.000 -0.069 0.000 1.270 11 F CB 0.126 39.065 39.000 -0.102 0.000 0.979 11 F HN 0.365 nan 8.300 nan 0.000 0.506 12 W N -0.550 120.911 121.300 0.268 0.000 2.825 12 W HA 0.020 4.680 4.660 0.000 0.000 0.243 12 W C 1.519 178.213 176.519 0.293 0.000 1.293 12 W CA 0.363 57.864 57.345 0.259 0.000 1.403 12 W CB 0.136 29.698 29.460 0.170 0.000 1.134 12 W HN -0.024 nan 8.180 nan 0.000 0.666 13 S N 1.019 116.946 115.700 0.379 0.000 3.315 13 S HA 0.047 4.517 4.470 -0.000 0.000 0.195 13 S C 0.407 175.137 174.600 0.217 0.000 1.394 13 S CA -0.825 57.516 58.200 0.234 0.000 0.983 13 S CB -0.883 62.439 63.200 0.204 0.000 1.370 13 S HN 0.346 nan 8.310 nan 0.000 0.491 14 Y N 1.165 121.553 120.300 0.148 0.000 2.471 14 Y HA 0.445 4.995 4.550 -0.000 0.000 0.286 14 Y C 1.429 177.360 175.900 0.051 0.000 1.188 14 Y CA -0.308 57.841 58.100 0.082 0.000 1.286 14 Y CB -0.395 38.091 38.460 0.045 0.000 1.072 14 Y HN 0.442 nan 8.280 nan 0.000 0.517 15 S N 0.518 116.057 115.700 -0.268 0.000 2.603 15 S HA 0.146 4.616 4.470 -0.000 0.000 0.220 15 S C 0.466 175.039 174.600 -0.045 0.000 0.967 15 S CA -0.269 57.808 58.200 -0.206 0.000 0.920 15 S CB -0.365 62.674 63.200 -0.268 0.000 0.773 15 S HN 0.252 nan 8.310 nan 0.000 0.529 16 L N 2.582 123.817 121.223 0.019 0.000 2.453 16 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 16 L C 0.592 177.493 176.870 0.053 0.000 1.182 16 L CA 0.476 55.345 54.840 0.048 0.000 0.858 16 L CB 0.257 42.366 42.059 0.084 0.000 1.120 16 L HN -0.029 nan 8.230 nan 0.000 0.474 17 K N 2.232 122.655 120.400 0.038 0.000 2.382 17 K HA -0.009 4.311 4.320 -0.000 0.000 0.275 17 K C 0.122 176.764 176.600 0.070 0.000 1.009 17 K CA -0.298 56.010 56.287 0.036 0.000 0.970 17 K CB 0.198 32.709 32.500 0.018 0.000 0.934 17 K HN 0.484 nan 8.250 nan 0.000 0.479 18 N N 1.107 119.854 118.700 0.079 0.000 2.359 18 N HA -0.051 4.689 4.740 -0.000 0.000 0.261 18 N C 0.775 176.336 175.510 0.085 0.000 1.267 18 N CA 1.688 54.828 53.050 0.152 0.000 0.864 18 N CB 0.325 38.885 38.487 0.122 0.000 1.063 18 N HN 0.716 nan 8.380 nan 0.000 0.474 19 G N 1.550 110.390 108.800 0.068 0.000 2.176 19 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 19 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 19 G C 0.911 175.777 174.900 -0.055 0.000 0.979 19 G CA 0.893 45.983 45.100 -0.017 0.000 0.641 19 G HN 0.776 nan 8.290 nan 0.000 0.530 20 T N -2.072 112.461 114.554 -0.034 0.000 2.837 20 T HA 0.255 4.605 4.350 -0.000 0.000 0.248 20 T C 1.755 176.385 174.700 -0.118 0.000 1.033 20 T CA 1.528 63.593 62.100 -0.058 0.000 1.150 20 T CB -0.007 68.851 68.868 -0.017 0.000 0.865 20 T HN 0.368 nan 8.240 nan 0.000 0.425 21 E N 0.316 120.462 120.200 -0.091 0.000 2.228 21 E HA 0.358 4.708 4.350 -0.000 0.000 0.197 21 E C 0.311 176.784 176.600 -0.211 0.000 0.909 21 E CA 0.202 56.517 56.400 -0.142 0.000 0.911 21 E CB 0.691 30.411 29.700 0.034 0.000 0.887 21 E HN 0.447 nan 8.360 nan 0.000 0.481 22 I N 1.268 121.750 120.570 -0.146 0.000 2.569 22 I HA 0.226 4.396 4.170 -0.000 0.000 0.296 22 I C -0.569 175.368 176.117 -0.300 0.000 1.028 22 I CA -0.505 60.645 61.300 -0.250 0.000 1.082 22 I CB 2.383 40.169 38.000 -0.356 0.000 1.264 22 I HN -0.169 nan 8.210 nan 0.000 0.429 23 T N 5.328 119.663 114.554 -0.366 0.000 2.797 23 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 23 T C -0.711 173.755 174.700 -0.389 0.000 0.991 23 T CA -0.316 61.645 62.100 -0.231 0.000 0.979 23 T CB 0.641 69.430 68.868 -0.131 0.000 0.943 23 T HN 0.100 nan 8.240 nan 0.000 0.444 24 F N 2.771 122.698 119.950 -0.040 0.000 2.436 24 F HA 0.644 5.171 4.527 0.000 0.000 0.340 24 F C 0.038 175.818 175.800 -0.033 0.000 1.113 24 F CA -1.118 56.859 58.000 -0.039 0.000 1.022 24 F CB 0.997 39.967 39.000 -0.050 0.000 1.128 24 F HN 0.187 nan 8.300 nan 0.000 0.466 25 L N 1.815 123.101 121.223 0.104 0.000 2.354 25 L HA 0.827 5.167 4.340 -0.000 0.000 0.264 25 L C 0.683 177.578 176.870 0.041 0.000 1.008 25 L CA -0.769 54.099 54.840 0.048 0.000 0.819 25 L CB 1.722 43.779 42.059 -0.002 0.000 1.339 25 L HN 0.851 nan 8.230 nan 0.000 0.420 26 G N 1.387 110.200 108.800 0.022 0.000 2.561 26 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.289 26 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.289 26 G C 0.205 175.119 174.900 0.023 0.000 1.169 26 G CA 0.451 45.562 45.100 0.018 0.000 0.980 26 G HN 0.700 nan 8.290 nan 0.000 0.550 27 D N 2.085 122.497 120.400 0.020 0.000 2.328 27 D HA 0.466 5.106 4.640 -0.000 0.000 0.221 27 D C 1.329 177.634 176.300 0.008 0.000 1.072 27 D CA 0.851 54.854 54.000 0.005 0.000 0.850 27 D CB -0.004 40.790 40.800 -0.010 0.000 0.922 27 D HN 0.830 nan 8.370 nan 0.000 0.516 28 A N 0.394 123.243 122.820 0.049 0.000 2.440 28 A HA 0.424 4.744 4.320 -0.000 0.000 0.251 28 A C 0.542 178.188 177.584 0.102 0.000 1.089 28 A CA 0.248 52.346 52.037 0.101 0.000 0.779 28 A CB 0.618 19.721 19.000 0.173 0.000 1.022 28 A HN 0.042 nan 8.150 nan 0.000 0.492 29 T N 0.907 115.463 114.554 0.003 0.000 2.883 29 T HA 0.510 4.860 4.350 -0.000 0.000 0.301 29 T C -0.598 173.846 174.700 -0.426 0.000 1.158 29 T CA -0.728 61.204 62.100 -0.280 0.000 1.007 29 T CB 1.000 69.757 68.868 -0.185 0.000 1.186 29 T HN 0.808 nan 8.240 nan 0.000 0.499 30 R N 3.573 123.602 120.500 -0.785 0.000 2.221 30 R HA 0.662 5.002 4.340 -0.000 0.000 0.327 30 R C -0.142 176.004 176.300 -0.258 0.000 1.033 30 R CA -0.481 55.306 56.100 -0.521 0.000 0.887 30 R CB 0.094 30.021 30.300 -0.621 0.000 1.057 30 R HN 0.684 nan 8.270 nan 0.000 0.455 31 I N 0.868 121.327 120.570 -0.185 0.000 3.002 31 I HA 0.622 4.792 4.170 -0.000 0.000 0.310 31 I C -2.561 173.367 176.117 -0.314 0.000 1.087 31 I CA -3.609 57.557 61.300 -0.223 0.000 1.017 31 I CB 2.382 40.302 38.000 -0.133 0.000 1.226 31 I HN 0.433 nan 8.210 nan 0.000 0.443 32 P HA 0.140 nan 4.420 nan 0.000 0.261 32 P C 0.635 177.549 177.300 -0.642 0.000 1.203 32 P CA 1.149 63.969 63.100 -0.467 0.000 0.767 32 P CB 0.390 31.911 31.700 -0.298 0.000 0.785 33 G N 2.077 110.344 108.800 -0.889 0.000 2.159 33 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.256 33 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.256 33 G C 0.185 174.717 174.900 -0.613 0.000 0.977 33 G CA -0.014 44.127 45.100 -1.599 0.000 0.652 33 G HN 0.916 nan 8.290 nan 0.000 0.531 34 A N -1.202 121.453 122.820 -0.274 0.000 2.566 34 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 34 A C -1.108 176.389 177.584 -0.146 0.000 1.071 34 A CA -0.547 51.432 52.037 -0.097 0.000 0.658 34 A CB 0.679 19.658 19.000 -0.035 0.000 1.285 34 A HN 0.926 nan 8.150 nan 0.000 0.427 35 L N 1.273 122.386 121.223 -0.183 0.000 2.280 35 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 35 L C 0.131 176.986 176.870 -0.024 0.000 1.023 35 L CA -0.311 54.459 54.840 -0.116 0.000 0.819 35 L CB 1.634 43.521 42.059 -0.287 0.000 1.212 35 L HN 0.858 nan 8.230 nan 0.000 0.420 36 Q N 2.861 122.674 119.800 0.021 0.000 2.322 36 Q HA 0.300 4.640 4.340 -0.000 0.000 0.256 36 Q C 0.530 176.487 176.000 -0.072 0.000 0.960 36 Q CA -0.434 55.341 55.803 -0.046 0.000 0.934 36 Q CB 1.464 30.203 28.738 0.002 0.000 1.200 36 Q HN 0.740 nan 8.270 nan 0.000 0.435 37 L N 2.282 123.423 121.223 -0.138 0.000 2.109 37 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 37 L C 1.088 177.921 176.870 -0.062 0.000 1.086 37 L CA 0.940 55.732 54.840 -0.080 0.000 0.760 37 L CB -0.391 41.616 42.059 -0.088 0.000 0.910 37 L HN 0.674 nan 8.230 nan 0.000 0.437 38 T N -3.440 111.053 114.554 -0.102 0.000 2.887 38 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 38 T C -0.506 174.143 174.700 -0.084 0.000 1.087 38 T CA -0.941 61.114 62.100 -0.076 0.000 1.009 38 T CB 2.503 71.326 68.868 -0.075 0.000 1.203 38 T HN -0.070 nan 8.240 nan 0.000 0.518 39 K N 1.082 121.441 120.400 -0.068 0.000 2.350 39 K HA 0.435 4.755 4.320 -0.000 0.000 0.279 39 K C -0.352 176.205 176.600 -0.071 0.000 1.027 39 K CA -0.276 55.972 56.287 -0.064 0.000 0.969 39 K CB 0.197 32.664 32.500 -0.055 0.000 0.954 39 K HN 0.906 nan 8.250 nan 0.000 0.474 40 T N 0.497 115.019 114.554 -0.053 0.000 2.907 40 T HA 0.279 4.629 4.350 -0.000 0.000 0.292 40 T C -0.458 174.219 174.700 -0.038 0.000 1.043 40 T CA -1.090 60.982 62.100 -0.047 0.000 1.003 40 T CB 1.415 70.280 68.868 -0.006 0.000 1.084 40 T HN 0.680 nan 8.240 nan 0.000 0.483 41 D N 1.199 121.573 120.400 -0.044 0.000 2.440 41 D HA 0.489 5.129 4.640 -0.000 0.000 0.269 41 D C 1.888 178.178 176.300 -0.017 0.000 1.249 41 D CA -0.213 53.766 54.000 -0.034 0.000 1.055 41 D CB -0.211 40.564 40.800 -0.042 0.000 1.104 41 D HN 0.645 nan 8.370 nan 0.000 0.561 42 A N 0.012 122.824 122.820 -0.014 0.000 1.884 42 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 42 A C 1.772 179.359 177.584 0.006 0.000 1.197 42 A CA 2.309 54.343 52.037 -0.005 0.000 0.637 42 A CB -1.308 17.689 19.000 -0.005 0.000 0.827 42 A HN 0.642 nan 8.150 nan 0.000 0.450 43 N N -0.844 117.860 118.700 0.008 0.000 2.571 43 N HA 0.270 5.010 4.740 -0.000 0.000 0.189 43 N C 1.006 176.543 175.510 0.045 0.000 1.154 43 N CA 1.170 54.235 53.050 0.025 0.000 0.907 43 N CB 0.025 38.526 38.487 0.024 0.000 0.977 43 N HN 0.816 nan 8.380 nan 0.000 0.449 44 G N -0.127 108.695 108.800 0.038 0.000 2.137 44 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 44 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 44 G C -0.512 174.426 174.900 0.063 0.000 1.002 44 G CA -0.375 44.770 45.100 0.075 0.000 0.702 44 G HN 0.420 nan 8.290 nan 0.000 0.515 45 N N 1.197 119.879 118.700 -0.029 0.000 2.498 45 N HA 0.537 5.277 4.740 -0.000 0.000 0.287 45 N C -2.648 172.742 175.510 -0.200 0.000 1.097 45 N CA -1.571 51.367 53.050 -0.185 0.000 0.973 45 N CB 1.318 39.689 38.487 -0.194 0.000 1.153 45 N HN 0.010 nan 8.380 nan 0.000 0.472 46 P HA -0.012 nan 4.420 nan 0.000 0.263 46 P C -0.664 176.538 177.300 -0.164 0.000 1.195 46 P CA 0.074 63.051 63.100 -0.206 0.000 0.762 46 P CB 0.653 32.213 31.700 -0.234 0.000 0.799 47 V N 5.297 125.137 119.914 -0.124 0.000 2.716 47 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 47 V C 0.984 177.005 176.094 -0.121 0.000 1.053 47 V CA -0.553 61.679 62.300 -0.112 0.000 0.984 47 V CB 1.252 33.016 31.823 -0.098 0.000 1.021 47 V HN 0.485 nan 8.190 nan 0.000 0.467 48 R N 1.745 122.169 120.500 -0.127 0.000 2.543 48 R HA 0.392 4.732 4.340 -0.000 0.000 0.268 48 R C 0.259 176.402 176.300 -0.261 0.000 1.067 48 R CA -0.125 55.883 56.100 -0.153 0.000 1.142 48 R CB 0.701 30.922 30.300 -0.133 0.000 1.110 48 R HN 0.827 nan 8.270 nan 0.000 0.549 49 S N 0.434 115.908 115.700 -0.377 0.000 3.310 49 S HA -0.175 4.295 4.470 -0.000 0.000 0.381 49 S C -0.429 173.747 174.600 -0.707 0.000 0.908 49 S CA 0.867 58.562 58.200 -0.842 0.000 1.333 49 S CB -0.882 61.668 63.200 -1.083 0.000 0.931 49 S HN 0.650 nan 8.310 nan 0.000 0.570 50 S N 0.527 116.027 115.700 -0.333 0.000 2.549 50 S HA 0.862 5.332 4.470 -0.000 0.000 0.280 50 S C -0.633 173.994 174.600 0.044 0.000 1.109 50 S CA 0.098 58.236 58.200 -0.103 0.000 0.905 50 S CB 2.012 65.155 63.200 -0.096 0.000 1.081 50 S HN 1.461 nan 8.310 nan 0.000 0.477 51 A N 1.991 124.868 122.820 0.095 0.000 2.486 51 A HA 0.962 5.282 4.320 -0.000 0.000 0.300 51 A C -0.104 177.500 177.584 0.034 0.000 1.048 51 A CA -0.270 51.817 52.037 0.084 0.000 0.696 51 A CB 1.504 20.580 19.000 0.127 0.000 1.278 51 A HN 1.455 nan 8.150 nan 0.000 0.405 52 G N 0.004 108.810 108.800 0.011 0.000 2.673 52 G HA2 0.603 4.563 3.960 -0.000 0.000 0.292 52 G HA3 0.603 4.563 3.960 -0.000 0.000 0.292 52 G C -1.727 173.176 174.900 0.005 0.000 1.450 52 G CA -0.458 44.648 45.100 0.011 0.000 0.837 52 G HN 0.761 nan 8.290 nan 0.000 0.505 53 Q N -1.017 118.793 119.800 0.017 0.000 2.379 53 Q HA 0.670 5.010 4.340 -0.000 0.000 0.278 53 Q C -1.009 174.986 176.000 -0.009 0.000 1.068 53 Q CA -0.990 54.829 55.803 0.027 0.000 0.816 53 Q CB 2.952 31.699 28.738 0.014 0.000 1.387 53 Q HN 0.935 nan 8.270 nan 0.000 0.413 54 A N 1.460 124.250 122.820 -0.050 0.000 2.332 54 A HA 0.739 5.059 4.320 -0.000 0.000 0.300 54 A C -0.760 176.708 177.584 -0.193 0.000 1.153 54 A CA -0.503 51.373 52.037 -0.268 0.000 0.764 54 A CB 0.920 19.752 19.000 -0.282 0.000 1.174 54 A HN 0.631 nan 8.150 nan 0.000 0.467 55 S N 1.581 117.156 115.700 -0.208 0.000 2.599 55 S HA 0.671 5.141 4.470 -0.000 0.000 0.287 55 S C -0.718 173.889 174.600 0.011 0.000 1.105 55 S CA -0.673 57.464 58.200 -0.105 0.000 0.899 55 S CB 0.933 64.070 63.200 -0.104 0.000 1.100 55 S HN 0.802 nan 8.310 nan 0.000 0.482 56 Y N 1.831 122.127 120.300 -0.005 0.000 2.497 56 Y HA 0.251 4.801 4.550 -0.000 0.000 0.334 56 Y C 1.544 177.355 175.900 -0.149 0.000 1.199 56 Y CA 0.163 58.193 58.100 -0.117 0.000 1.425 56 Y CB 0.684 39.022 38.460 -0.204 0.000 1.291 56 Y HN 0.839 nan 8.280 nan 0.000 0.562 57 S N 2.387 117.759 115.700 -0.546 0.000 2.371 57 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 57 S C 0.238 174.602 174.600 -0.394 0.000 1.029 57 S CA 0.683 58.634 58.200 -0.414 0.000 0.978 57 S CB -0.186 62.795 63.200 -0.364 0.000 0.833 57 S HN 0.671 nan 8.310 nan 0.000 0.466 58 E N 1.845 121.669 120.200 -0.626 0.000 2.354 58 E HA 0.180 4.530 4.350 -0.000 0.000 0.269 58 E C -2.533 174.017 176.600 -0.083 0.000 1.036 58 E CA -1.820 54.403 56.400 -0.295 0.000 0.876 58 E CB 0.419 29.974 29.700 -0.241 0.000 1.009 58 E HN 0.127 nan 8.360 nan 0.000 0.416 59 P HA 0.025 nan 4.420 nan 0.000 0.272 59 P C -1.002 176.313 177.300 0.024 0.000 1.223 59 P CA -0.131 62.957 63.100 -0.021 0.000 0.784 59 P CB 0.629 32.312 31.700 -0.027 0.000 0.923 60 V N 3.602 123.512 119.914 -0.006 0.000 2.384 60 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 60 V C -0.215 175.906 176.094 0.045 0.000 1.020 60 V CA -0.631 61.670 62.300 0.003 0.000 0.850 60 V CB 0.805 32.541 31.823 -0.145 0.000 0.987 60 V HN 0.425 nan 8.190 nan 0.000 0.436 61 F N 5.058 124.992 119.950 -0.028 0.000 2.504 61 F HA 0.343 4.871 4.527 0.001 0.000 0.369 61 F C 0.707 176.532 175.800 0.042 0.000 1.082 61 F CA 0.229 58.213 58.000 -0.026 0.000 1.216 61 F CB 0.551 39.539 39.000 -0.020 0.000 1.108 61 F HN 0.421 nan 8.300 nan 0.000 0.554 62 L N 5.933 126.758 121.223 -0.664 0.000 2.433 62 L HA 0.191 4.531 4.340 -0.000 0.000 0.200 62 L C -0.295 176.300 176.870 -0.459 0.000 1.059 62 L CA 0.051 54.693 54.840 -0.330 0.000 0.835 62 L CB 0.274 42.358 42.059 0.042 0.000 1.076 62 L HN 0.764 nan 8.230 nan 0.000 0.481 63 W N 0.053 120.738 121.300 -1.026 0.000 2.926 63 W HA 0.442 5.104 4.660 0.004 0.000 0.361 63 W C -2.278 174.049 176.519 -0.319 0.000 1.195 63 W CA -0.964 56.022 57.345 -0.599 0.000 1.177 63 W CB 0.506 29.852 29.460 -0.190 0.000 1.453 63 W HN 0.019 nan 8.180 nan 0.000 0.571 64 D N -1.362 119.182 120.400 0.240 0.000 2.599 64 D HA 0.297 4.937 4.640 -0.000 0.000 0.252 64 D C 0.685 177.218 176.300 0.389 0.000 1.232 64 D CA -0.096 53.993 54.000 0.147 0.000 0.819 64 D CB 1.262 42.215 40.800 0.255 0.000 1.401 64 D HN 0.250 nan 8.370 nan 0.000 0.429 65 S N -0.484 115.384 115.700 0.281 0.000 2.462 65 S HA -0.234 4.236 4.470 -0.000 0.000 0.243 65 S C 1.661 176.380 174.600 0.199 0.000 1.003 65 S CA 1.545 59.911 58.200 0.276 0.000 0.970 65 S CB -1.220 62.091 63.200 0.185 0.000 0.762 65 S HN 0.817 nan 8.310 nan 0.000 0.510 66 T N -2.206 112.457 114.554 0.182 0.000 3.215 66 T HA 0.446 4.796 4.350 -0.000 0.000 0.254 66 T C 1.575 176.361 174.700 0.144 0.000 1.149 66 T CA 0.845 63.029 62.100 0.139 0.000 1.042 66 T CB -0.516 68.419 68.868 0.113 0.000 0.966 66 T HN 1.041 nan 8.240 nan 0.000 0.534 67 G N 1.065 109.974 108.800 0.181 0.000 2.258 67 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.233 67 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.233 67 G C 0.051 175.061 174.900 0.182 0.000 1.006 67 G CA -0.088 45.103 45.100 0.153 0.000 0.620 67 G HN 0.662 nan 8.290 nan 0.000 0.511 68 K N 1.342 121.880 120.400 0.231 0.000 2.412 68 K HA 0.569 4.889 4.320 -0.000 0.000 0.281 68 K C 0.310 177.120 176.600 0.350 0.000 1.027 68 K CA 0.745 57.200 56.287 0.280 0.000 0.989 68 K CB 1.045 33.736 32.500 0.318 0.000 0.935 68 K HN 0.808 nan 8.250 nan 0.000 0.475 69 A N 1.813 124.810 122.820 0.294 0.000 2.515 69 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 69 A C -1.334 176.416 177.584 0.277 0.000 1.059 69 A CA -0.832 51.365 52.037 0.267 0.000 0.698 69 A CB 1.677 20.808 19.000 0.220 0.000 1.289 69 A HN 0.672 nan 8.150 nan 0.000 0.404 70 A N 1.118 124.110 122.820 0.288 0.000 2.290 70 A HA 0.714 5.034 4.320 -0.000 0.000 0.310 70 A C 0.297 178.109 177.584 0.380 0.000 1.202 70 A CA -0.213 52.018 52.037 0.323 0.000 0.837 70 A CB 0.349 19.557 19.000 0.346 0.000 1.139 70 A HN 0.907 nan 8.150 nan 0.000 0.509 71 S N 0.555 116.413 115.700 0.264 0.000 2.608 71 S HA 0.847 5.317 4.470 -0.000 0.000 0.291 71 S C -0.620 174.145 174.600 0.275 0.000 1.146 71 S CA -0.252 58.051 58.200 0.172 0.000 1.043 71 S CB 0.714 63.940 63.200 0.043 0.000 1.037 71 S HN 0.852 nan 8.310 nan 0.000 0.520 72 F N 0.039 120.093 119.950 0.174 0.000 2.745 72 F HA 0.796 5.324 4.527 0.000 0.000 0.316 72 F C -1.650 174.196 175.800 0.077 0.000 1.155 72 F CA -1.405 56.604 58.000 0.015 0.000 0.937 72 F CB 1.116 40.039 39.000 -0.128 0.000 1.361 72 F HN 0.514 nan 8.300 nan 0.000 0.472 73 Y N 0.539 120.867 120.300 0.048 0.000 2.399 73 Y HA 0.624 5.174 4.550 -0.000 0.000 0.327 73 Y C -1.594 174.237 175.900 -0.115 0.000 1.111 73 Y CA -1.019 57.101 58.100 0.034 0.000 1.047 73 Y CB 1.775 40.283 38.460 0.080 0.000 1.259 73 Y HN 1.037 nan 8.280 nan 0.000 0.434 74 T N 4.692 118.938 114.554 -0.513 0.000 2.893 74 T HA 0.773 5.123 4.350 -0.000 0.000 0.293 74 T C -1.439 173.064 174.700 -0.329 0.000 1.027 74 T CA -0.233 61.600 62.100 -0.445 0.000 0.988 74 T CB 0.687 69.574 68.868 0.031 0.000 1.043 74 T HN 0.910 nan 8.240 nan 0.000 0.461 75 S N 3.215 118.841 115.700 -0.122 0.000 2.549 75 S HA 0.953 5.423 4.470 -0.000 0.000 0.280 75 S C -1.139 173.642 174.600 0.301 0.000 1.109 75 S CA -0.836 57.284 58.200 -0.132 0.000 0.905 75 S CB 1.466 64.504 63.200 -0.270 0.000 1.081 75 S HN 0.889 nan 8.310 nan 0.000 0.477 76 F N -1.795 118.206 119.950 0.085 0.000 2.703 76 F HA 0.770 5.296 4.527 -0.001 0.000 0.308 76 F C -0.830 175.026 175.800 0.094 0.000 1.126 76 F CA -0.828 57.283 58.000 0.184 0.000 0.959 76 F CB 1.025 40.154 39.000 0.214 0.000 1.297 76 F HN 0.732 nan 8.300 nan 0.000 0.441 77 T N 0.411 115.107 114.554 0.237 0.000 2.856 77 T HA 0.856 5.206 4.350 -0.000 0.000 0.283 77 T C -1.067 173.770 174.700 0.228 0.000 1.008 77 T CA -0.594 61.543 62.100 0.061 0.000 0.997 77 T CB 1.807 70.674 68.868 -0.002 0.000 0.992 77 T HN 1.130 nan 8.240 nan 0.000 0.454 78 F N 0.922 120.877 119.950 0.009 0.000 2.626 78 F HA 0.810 5.337 4.527 -0.000 0.000 0.311 78 F C -1.917 173.914 175.800 0.053 0.000 1.088 78 F CA -1.937 56.080 58.000 0.028 0.000 0.949 78 F CB 1.482 40.480 39.000 -0.004 0.000 1.322 78 F HN 0.619 nan 8.300 nan 0.000 0.461 79 L N 4.039 125.412 121.223 0.250 0.000 2.345 79 L HA 0.597 4.937 4.340 -0.000 0.000 0.274 79 L C -1.537 175.549 176.870 0.359 0.000 0.999 79 L CA -0.821 54.147 54.840 0.214 0.000 0.849 79 L CB 1.229 43.414 42.059 0.211 0.000 1.220 79 L HN 0.815 nan 8.230 nan 0.000 0.422 80 L N 4.792 126.235 121.223 0.366 0.000 2.302 80 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 80 L C -0.142 176.880 176.870 0.254 0.000 1.090 80 L CA -0.221 54.827 54.840 0.347 0.000 0.866 80 L CB 0.159 42.499 42.059 0.468 0.000 1.244 80 L HN 0.630 nan 8.230 nan 0.000 0.435 81 K N 3.719 124.266 120.400 0.245 0.000 2.349 81 K HA 0.310 4.630 4.320 -0.000 0.000 0.289 81 K C -0.863 175.859 176.600 0.204 0.000 1.064 81 K CA 0.279 56.699 56.287 0.223 0.000 0.947 81 K CB 0.116 32.824 32.500 0.346 0.000 1.007 81 K HN 0.739 nan 8.250 nan 0.000 0.478 82 N N 3.157 121.927 118.700 0.117 0.000 2.361 82 N HA 0.298 5.038 4.740 -0.000 0.000 0.302 82 N C -1.459 174.066 175.510 0.025 0.000 1.074 82 N CA -0.611 52.523 53.050 0.140 0.000 0.850 82 N CB 0.985 39.551 38.487 0.132 0.000 1.228 82 N HN 0.336 nan 8.380 nan 0.000 0.491 83 Y N 1.191 121.508 120.300 0.028 0.000 2.842 83 Y HA 0.563 5.113 4.550 -0.000 0.000 0.334 83 Y C 0.892 176.803 175.900 0.017 0.000 1.019 83 Y CA -0.347 57.772 58.100 0.031 0.000 1.258 83 Y CB 0.795 39.276 38.460 0.036 0.000 1.106 83 Y HN 0.849 nan 8.280 nan 0.000 0.545 84 G N 1.183 110.032 108.800 0.081 0.000 2.685 84 G HA2 0.337 4.297 3.960 -0.000 0.000 0.387 84 G HA3 0.337 4.297 3.960 -0.000 0.000 0.387 84 G C -1.201 173.673 174.900 -0.044 0.000 1.324 84 G CA -0.504 44.621 45.100 0.042 0.000 0.878 84 G HN 1.088 nan 8.290 nan 0.000 0.527 85 A N 0.367 123.121 122.820 -0.110 0.000 2.488 85 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 85 A C -1.573 175.853 177.584 -0.264 0.000 1.044 85 A CA 0.013 51.822 52.037 -0.379 0.000 0.693 85 A CB 1.622 20.418 19.000 -0.340 0.000 1.272 85 A HN 1.247 nan 8.150 nan 0.000 0.402 86 P HA 0.739 nan 4.420 nan 0.000 0.302 86 P C -0.171 176.887 177.300 -0.403 0.000 1.307 86 P CA -0.000 62.608 63.100 -0.819 0.000 0.754 86 P CB 0.975 32.471 31.700 -0.341 0.000 1.298 87 T N -4.594 109.754 114.554 -0.343 0.000 2.716 87 T HA 0.793 5.143 4.350 -0.000 0.000 0.286 87 T C -1.071 173.475 174.700 -0.257 0.000 1.052 87 T CA -0.723 61.110 62.100 -0.445 0.000 1.024 87 T CB 1.241 69.996 68.868 -0.190 0.000 1.349 87 T HN 0.728 nan 8.240 nan 0.000 0.525 88 A N -0.479 122.082 122.820 -0.432 0.000 2.604 88 A HA 0.685 5.005 4.320 -0.000 0.000 0.295 88 A C -0.463 177.028 177.584 -0.155 0.000 1.067 88 A CA -0.647 51.270 52.037 -0.200 0.000 0.683 88 A CB 1.260 19.959 19.000 -0.502 0.000 1.281 88 A HN 0.833 nan 8.150 nan 0.000 0.407 89 D N 0.111 120.491 120.400 -0.033 0.000 2.454 89 D HA 0.404 5.044 4.640 -0.000 0.000 0.214 89 D C 0.869 177.254 176.300 0.143 0.000 1.088 89 D CA 1.466 55.506 54.000 0.067 0.000 0.855 89 D CB 1.327 42.148 40.800 0.035 0.000 1.025 89 D HN 1.332 nan 8.370 nan 0.000 0.502 90 G N 0.997 109.879 108.800 0.136 0.000 2.316 90 G HA2 0.144 4.104 3.960 -0.000 0.000 0.349 90 G HA3 0.144 4.104 3.960 -0.000 0.000 0.349 90 G C -1.519 173.471 174.900 0.149 0.000 1.274 90 G CA -0.422 44.800 45.100 0.203 0.000 1.018 90 G HN 0.206 nan 8.290 nan 0.000 0.486 91 L N -3.273 118.058 121.223 0.180 0.000 2.397 91 L HA 1.096 5.436 4.340 -0.000 0.000 0.251 91 L C -0.139 176.870 176.870 0.231 0.000 1.064 91 L CA -0.621 54.295 54.840 0.128 0.000 0.859 91 L CB 1.634 43.691 42.059 -0.004 0.000 1.468 91 L HN 2.438 nan 8.230 nan 0.000 0.411 92 A N 0.369 123.322 122.820 0.222 0.000 2.604 92 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 92 A C -1.894 175.843 177.584 0.254 0.000 1.067 92 A CA -0.350 51.854 52.037 0.279 0.000 0.683 92 A CB 1.389 20.492 19.000 0.173 0.000 1.281 92 A HN 0.819 nan 8.150 nan 0.000 0.407 93 F N 2.468 122.502 119.950 0.141 0.000 2.421 93 F HA 0.824 5.351 4.527 -0.001 0.000 0.337 93 F C -0.738 175.038 175.800 -0.041 0.000 1.105 93 F CA -1.220 56.666 58.000 -0.191 0.000 1.049 93 F CB 0.979 39.927 39.000 -0.086 0.000 1.139 93 F HN 0.695 nan 8.300 nan 0.000 0.479 94 F N 3.821 123.060 119.950 -1.186 0.000 2.692 94 F HA 0.858 5.384 4.527 -0.001 0.000 0.320 94 F C -2.421 172.930 175.800 -0.749 0.000 1.123 94 F CA -1.726 55.852 58.000 -0.703 0.000 0.961 94 F CB 1.368 40.109 39.000 -0.431 0.000 1.383 94 F HN 0.294 nan 8.300 nan 0.000 0.483 95 L N 1.896 123.007 121.223 -0.187 0.000 2.439 95 L HA 0.872 5.212 4.340 -0.000 0.000 0.270 95 L C -0.507 176.400 176.870 0.061 0.000 0.972 95 L CA -0.465 54.275 54.840 -0.167 0.000 0.836 95 L CB 1.556 43.545 42.059 -0.117 0.000 1.255 95 L HN 1.114 nan 8.230 nan 0.000 0.404 96 A N 3.623 126.497 122.820 0.091 0.000 2.569 96 A HA 1.020 5.340 4.320 -0.000 0.000 0.290 96 A C -2.942 174.643 177.584 0.000 0.000 1.136 96 A CA -1.824 50.241 52.037 0.046 0.000 0.710 96 A CB 1.629 20.647 19.000 0.030 0.000 1.303 96 A HN 0.384 nan 8.150 nan 0.000 0.413 97 P HA 0.189 nan 4.420 nan 0.000 0.269 97 P C 1.037 178.316 177.300 -0.035 0.000 1.215 97 P CA -0.175 62.907 63.100 -0.030 0.000 0.780 97 P CB 0.539 32.219 31.700 -0.033 0.000 0.898 98 V N 1.892 121.781 119.914 -0.042 0.000 2.453 98 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 98 V C 1.496 177.563 176.094 -0.045 0.000 1.068 98 V CA 2.430 64.702 62.300 -0.046 0.000 1.070 98 V CB -1.181 30.612 31.823 -0.050 0.000 0.664 98 V HN 0.691 nan 8.190 nan 0.000 0.461 99 D N -0.033 120.339 120.400 -0.046 0.000 2.342 99 D HA 0.024 4.664 4.640 -0.000 0.000 0.221 99 D C 0.968 177.234 176.300 -0.057 0.000 1.101 99 D CA 0.514 54.486 54.000 -0.048 0.000 0.837 99 D CB 0.162 40.936 40.800 -0.044 0.000 0.938 99 D HN 0.570 nan 8.370 nan 0.000 0.508 100 S N -0.271 115.390 115.700 -0.064 0.000 2.624 100 S HA 0.432 4.902 4.470 -0.000 0.000 0.263 100 S C 0.132 174.672 174.600 -0.099 0.000 1.287 100 S CA -0.569 57.575 58.200 -0.094 0.000 0.990 100 S CB 2.072 65.198 63.200 -0.124 0.000 0.950 100 S HN 0.144 nan 8.310 nan 0.000 0.561 101 S N -0.873 114.748 115.700 -0.132 0.000 2.720 101 S HA 0.524 4.994 4.470 -0.000 0.000 0.287 101 S C -0.792 173.702 174.600 -0.176 0.000 1.168 101 S CA -0.603 57.522 58.200 -0.124 0.000 0.832 101 S CB 1.261 64.408 63.200 -0.089 0.000 1.166 101 S HN 1.186 nan 8.310 nan 0.000 0.493 102 V N 2.649 122.475 119.914 -0.147 0.000 2.655 102 V HA 0.356 4.476 4.120 -0.000 0.000 0.300 102 V C 0.005 176.008 176.094 -0.151 0.000 1.044 102 V CA 0.892 63.095 62.300 -0.162 0.000 1.095 102 V CB 0.321 32.086 31.823 -0.097 0.000 0.952 102 V HN 0.917 nan 8.190 nan 0.000 0.485 103 K N 3.469 123.762 120.400 -0.177 0.000 2.096 103 K HA 0.435 4.755 4.320 -0.000 0.000 0.263 103 K C -0.597 175.921 176.600 -0.136 0.000 1.013 103 K CA -0.968 55.219 56.287 -0.166 0.000 1.218 103 K CB 0.143 32.516 32.500 -0.212 0.000 1.961 103 K HN 0.598 nan 8.250 nan 0.000 0.851 104 D N 1.052 121.356 120.400 -0.160 0.000 2.400 104 D HA 0.041 4.681 4.640 -0.000 0.000 0.238 104 D C -0.145 176.157 176.300 0.004 0.000 1.157 104 D CA 0.425 54.315 54.000 -0.183 0.000 0.889 104 D CB 0.189 40.867 40.800 -0.203 0.000 1.199 104 D HN 0.212 nan 8.370 nan 0.000 0.436 105 Y N -0.336 120.039 120.300 0.125 0.000 2.453 105 Y HA 0.584 5.134 4.550 0.000 0.000 0.344 105 Y C 1.329 177.297 175.900 0.114 0.000 1.323 105 Y CA -0.830 57.322 58.100 0.088 0.000 1.526 105 Y CB -0.520 37.959 38.460 0.032 0.000 1.603 105 Y HN 0.615 nan 8.280 nan 0.000 0.563 106 G N -0.453 108.562 108.800 0.359 0.000 2.562 106 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.250 106 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.250 106 G C 0.952 175.852 174.900 -0.000 0.000 1.269 106 G CA 0.329 45.517 45.100 0.145 0.000 0.919 106 G HN 1.578 nan 8.290 nan 0.000 0.574 107 G N -0.844 107.856 108.800 -0.166 0.000 2.537 107 G HA2 0.093 4.053 3.960 -0.000 0.000 0.220 107 G HA3 0.093 4.053 3.960 -0.000 0.000 0.220 107 G C 1.334 175.996 174.900 -0.397 0.000 1.111 107 G CA 1.719 46.661 45.100 -0.262 0.000 0.748 107 G HN 0.537 nan 8.290 nan 0.000 0.564 108 F N -0.184 119.765 119.950 -0.001 0.000 2.811 108 F HA 0.322 4.848 4.527 -0.001 0.000 0.301 108 F C 1.515 177.365 175.800 0.083 0.000 1.151 108 F CA -0.537 57.468 58.000 0.009 0.000 1.412 108 F CB -0.135 38.852 39.000 -0.023 0.000 1.113 108 F HN -0.066 nan 8.300 nan 0.000 0.579 109 L N 0.148 121.460 121.223 0.148 0.000 3.839 109 L HA -0.321 4.019 4.340 -0.000 0.000 0.416 109 L C 1.445 178.327 176.870 0.020 0.000 1.195 109 L CA 0.496 55.390 54.840 0.089 0.000 0.946 109 L CB -2.372 39.743 42.059 0.093 0.000 1.891 109 L HN 0.498 nan 8.230 nan 0.000 0.963 110 G N -0.841 107.984 108.800 0.042 0.000 2.180 110 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.263 110 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.263 110 G C 0.672 175.431 174.900 -0.235 0.000 0.989 110 G CA 0.662 45.723 45.100 -0.066 0.000 0.692 110 G HN 0.485 nan 8.290 nan 0.000 0.526 111 L N -2.139 118.922 121.223 -0.269 0.000 2.556 111 L HA 0.480 4.820 4.340 -0.000 0.000 0.226 111 L C 0.650 176.950 176.870 -0.950 0.000 1.089 111 L CA 0.172 54.601 54.840 -0.684 0.000 0.864 111 L CB 0.143 41.705 42.059 -0.827 0.000 1.067 111 L HN 0.191 nan 8.230 nan 0.000 0.477 112 F N -1.113 118.736 119.950 -0.168 0.000 2.650 112 F HA 0.518 5.045 4.527 -0.000 0.000 0.320 112 F C -0.056 175.491 175.800 -0.423 0.000 1.091 112 F CA -1.127 56.719 58.000 -0.256 0.000 0.962 112 F CB 1.078 39.932 39.000 -0.244 0.000 1.363 112 F HN -0.326 nan 8.300 nan 0.000 0.482 113 R N -0.031 120.306 120.500 -0.270 0.000 2.460 113 R HA 0.238 4.578 4.340 -0.000 0.000 0.303 113 R C 0.343 176.264 176.300 -0.631 0.000 0.968 113 R CA -0.802 55.063 56.100 -0.391 0.000 0.889 113 R CB 1.301 31.476 30.300 -0.207 0.000 1.123 113 R HN 0.843 nan 8.270 nan 0.000 0.455 114 H N 2.440 121.005 119.070 -0.842 0.000 2.321 114 H HA -0.212 4.344 4.556 0.001 0.000 0.295 114 H C 0.843 176.093 175.328 -0.129 0.000 1.102 114 H CA 2.623 58.291 56.048 -0.633 0.000 1.266 114 H CB 0.453 30.118 29.762 -0.161 0.000 1.363 114 H HN 0.659 nan 8.280 nan 0.000 0.492 115 E N -0.984 119.164 120.200 -0.087 0.000 2.118 115 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 115 E C 2.010 178.581 176.600 -0.047 0.000 0.992 115 E CA 1.964 58.340 56.400 -0.040 0.000 0.804 115 E CB -0.140 29.558 29.700 -0.004 0.000 0.741 115 E HN 0.738 nan 8.360 nan 0.000 0.458 116 T N -2.937 111.567 114.554 -0.083 0.000 3.085 116 T HA 0.517 4.867 4.350 -0.000 0.000 0.264 116 T C 1.708 176.372 174.700 -0.059 0.000 1.019 116 T CA 0.144 62.218 62.100 -0.043 0.000 0.910 116 T CB 0.488 69.341 68.868 -0.025 0.000 1.059 116 T HN 0.139 nan 8.240 nan 0.000 0.542 117 A N 1.827 124.535 122.820 -0.186 0.000 1.997 117 A HA 0.210 4.530 4.320 -0.000 0.000 0.221 117 A C 2.368 179.782 177.584 -0.283 0.000 1.172 117 A CA 1.688 53.501 52.037 -0.374 0.000 0.645 117 A CB -0.984 17.548 19.000 -0.780 0.000 0.813 117 A HN 0.840 nan 8.150 nan 0.000 0.454 118 A N -1.318 121.528 122.820 0.044 0.000 2.423 118 A HA 0.330 4.650 4.320 -0.000 0.000 0.246 118 A C 0.267 177.881 177.584 0.049 0.000 1.278 118 A CA 0.322 52.428 52.037 0.114 0.000 0.903 118 A CB -0.045 19.152 19.000 0.329 0.000 0.997 118 A HN 0.302 nan 8.150 nan 0.000 0.510 119 D N -0.055 120.358 120.400 0.021 0.000 2.460 119 D HA 0.370 5.010 4.640 -0.000 0.000 0.232 119 D C -2.134 174.181 176.300 0.025 0.000 1.079 119 D CA -2.057 51.957 54.000 0.023 0.000 0.864 119 D CB 1.651 42.465 40.800 0.022 0.000 1.048 119 D HN -0.057 nan 8.370 nan 0.000 0.523 120 P HA -0.139 nan 4.420 nan 0.000 0.219 120 P C 1.254 178.577 177.300 0.039 0.000 1.146 120 P CA 1.025 64.148 63.100 0.039 0.000 0.808 120 P CB 0.219 31.939 31.700 0.033 0.000 0.779 121 S N -1.313 114.404 115.700 0.029 0.000 2.515 121 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 121 S C 1.395 176.009 174.600 0.024 0.000 0.987 121 S CA 0.676 58.891 58.200 0.025 0.000 0.936 121 S CB -0.637 62.574 63.200 0.019 0.000 0.766 121 S HN 0.094 nan 8.310 nan 0.000 0.528 122 K N 1.426 121.842 120.400 0.027 0.000 2.399 122 K HA 0.355 4.675 4.320 -0.000 0.000 0.204 122 K C -0.409 176.209 176.600 0.029 0.000 1.023 122 K CA -0.065 56.234 56.287 0.020 0.000 1.127 122 K CB 0.029 32.536 32.500 0.012 0.000 0.856 122 K HN 0.389 nan 8.250 nan 0.000 0.514 123 N N 1.160 119.891 118.700 0.051 0.000 2.242 123 N HA 0.216 4.956 4.740 -0.000 0.000 0.292 123 N C -0.982 174.556 175.510 0.047 0.000 1.125 123 N CA -0.443 52.646 53.050 0.065 0.000 0.783 123 N CB 2.029 40.630 38.487 0.191 0.000 1.558 123 N HN -0.074 nan 8.380 nan 0.000 0.472 124 Q N 1.353 121.158 119.800 0.008 0.000 2.891 124 Q HA 0.465 4.805 4.340 -0.000 0.000 0.242 124 Q C -1.666 174.322 176.000 -0.020 0.000 0.959 124 Q CA -0.364 55.445 55.803 0.010 0.000 0.707 124 Q CB 1.845 30.587 28.738 0.006 0.000 1.283 124 Q HN 0.366 nan 8.270 nan 0.000 0.480 125 V N 1.385 121.300 119.914 0.002 0.000 3.023 125 V HA 0.530 4.650 4.120 -0.000 0.000 0.294 125 V C -1.893 174.229 176.094 0.046 0.000 1.324 125 V CA -0.537 61.746 62.300 -0.029 0.000 0.979 125 V CB 2.450 34.143 31.823 -0.215 0.000 1.093 125 V HN 0.275 nan 8.190 nan 0.000 0.434 126 V N 5.424 125.372 119.914 0.057 0.000 2.540 126 V HA 1.015 5.135 4.120 -0.000 0.000 0.302 126 V C 0.190 176.352 176.094 0.113 0.000 1.035 126 V CA 0.311 62.669 62.300 0.096 0.000 0.873 126 V CB 1.470 33.345 31.823 0.086 0.000 0.992 126 V HN 1.471 nan 8.190 nan 0.000 0.428 127 A N 4.003 126.909 122.820 0.142 0.000 2.572 127 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 127 A C -1.463 176.214 177.584 0.156 0.000 1.072 127 A CA -0.547 51.584 52.037 0.157 0.000 0.691 127 A CB 2.171 21.253 19.000 0.137 0.000 1.291 127 A HN 0.607 nan 8.150 nan 0.000 0.404 128 V N 2.586 122.613 119.914 0.189 0.000 2.334 128 V HA 0.397 4.517 4.120 -0.000 0.000 0.281 128 V C -0.032 176.026 176.094 -0.060 0.000 1.016 128 V CA -0.272 62.066 62.300 0.065 0.000 0.832 128 V CB 0.970 32.893 31.823 0.168 0.000 0.999 128 V HN 0.982 nan 8.190 nan 0.000 0.439 129 E N 4.332 124.418 120.200 -0.189 0.000 2.214 129 E HA 0.638 4.988 4.350 -0.000 0.000 0.274 129 E C -1.542 174.744 176.600 -0.524 0.000 0.977 129 E CA -0.714 55.584 56.400 -0.169 0.000 0.827 129 E CB 1.673 31.371 29.700 -0.003 0.000 1.130 129 E HN 0.411 nan 8.360 nan 0.000 0.394 130 F N 1.637 121.535 119.950 -0.086 0.000 2.443 130 F HA 0.223 4.751 4.527 0.001 0.000 0.369 130 F C -0.250 175.595 175.800 0.075 0.000 1.090 130 F CA -0.969 56.876 58.000 -0.259 0.000 1.129 130 F CB 1.127 39.875 39.000 -0.421 0.000 1.367 130 F HN 0.438 nan 8.300 nan 0.000 0.465 131 D N 1.678 122.126 120.400 0.079 0.000 2.316 131 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 131 D C 1.116 177.517 176.300 0.168 0.000 1.171 131 D CA 0.160 54.170 54.000 0.017 0.000 0.856 131 D CB 1.459 41.965 40.800 -0.489 0.000 1.090 131 D HN 0.579 nan 8.370 nan 0.000 0.476 132 T N 0.491 115.201 114.554 0.259 0.000 3.044 132 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 132 T C 0.685 175.616 174.700 0.385 0.000 1.081 132 T CA -0.479 61.776 62.100 0.258 0.000 1.040 132 T CB 0.315 69.361 68.868 0.297 0.000 0.962 132 T HN 0.398 nan 8.240 nan 0.000 0.506 133 W N 1.899 123.271 121.300 0.118 0.000 2.656 133 W HA 0.553 5.213 4.660 -0.000 0.000 0.327 133 W C -1.734 174.872 176.519 0.146 0.000 1.041 133 W CA -1.824 55.596 57.345 0.126 0.000 1.229 133 W CB 1.286 30.799 29.460 0.088 0.000 1.397 133 W HN -0.030 nan 8.180 nan 0.000 0.479 134 I N 5.776 126.098 120.570 -0.413 0.000 2.406 134 I HA -0.042 4.128 4.170 -0.000 0.000 0.293 134 I C -0.297 175.642 176.117 -0.296 0.000 1.101 134 I CA 0.247 61.373 61.300 -0.291 0.000 1.334 134 I CB -0.041 37.763 38.000 -0.327 0.000 1.421 134 I HN 0.245 nan 8.210 nan 0.000 0.513 135 N N 6.873 125.611 118.700 0.063 0.000 2.558 135 N HA 0.161 4.901 4.740 -0.000 0.000 0.233 135 N C 0.719 176.293 175.510 0.108 0.000 1.038 135 N CA -0.459 52.720 53.050 0.216 0.000 0.934 135 N CB 0.853 39.573 38.487 0.388 0.000 1.175 135 N HN 0.403 nan 8.380 nan 0.000 0.512 136 K N 0.724 121.137 120.400 0.022 0.000 2.103 136 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 136 K C 0.952 177.531 176.600 -0.034 0.000 1.048 136 K CA 1.334 57.606 56.287 -0.025 0.000 0.930 136 K CB 0.012 32.487 32.500 -0.041 0.000 0.716 136 K HN 0.619 nan 8.250 nan 0.000 0.444 137 D N -0.565 119.806 120.400 -0.049 0.000 2.378 137 D HA -0.177 4.463 4.640 -0.000 0.000 0.222 137 D C 0.593 176.639 176.300 -0.423 0.000 0.980 137 D CA 0.722 54.579 54.000 -0.239 0.000 0.907 137 D CB -0.235 40.386 40.800 -0.298 0.000 0.899 137 D HN 0.383 nan 8.370 nan 0.000 0.527 138 W N 0.101 121.400 121.300 -0.002 0.000 2.407 138 W HA 0.321 4.981 4.660 -0.001 0.000 0.370 138 W C 0.147 176.639 176.519 -0.045 0.000 0.928 138 W CA -0.778 56.554 57.345 -0.021 0.000 2.005 138 W CB 0.075 29.520 29.460 -0.025 0.000 1.171 138 W HN -0.260 nan 8.180 nan 0.000 0.572 139 N N 1.108 119.861 118.700 0.088 0.000 2.818 139 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 139 N C -0.858 174.628 175.510 -0.040 0.000 1.108 139 N CA 1.233 54.289 53.050 0.011 0.000 0.745 139 N CB -1.182 37.310 38.487 0.009 0.000 1.104 139 N HN 0.155 nan 8.380 nan 0.000 0.557 140 D N 0.992 121.377 120.400 -0.026 0.000 2.382 140 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 140 D C -1.667 174.462 176.300 -0.286 0.000 1.120 140 D CA -0.641 53.278 54.000 -0.134 0.000 0.890 140 D CB 0.571 41.394 40.800 0.039 0.000 1.201 140 D HN 0.174 nan 8.370 nan 0.000 0.433 141 P HA 0.137 nan 4.420 nan 0.000 0.272 141 P C -2.318 174.578 177.300 -0.674 0.000 1.240 141 P CA -1.252 61.475 63.100 -0.622 0.000 0.791 141 P CB -0.103 31.109 31.700 -0.813 0.000 0.978 142 P HA 0.034 nan 4.420 nan 0.000 0.277 142 P C -1.012 176.160 177.300 -0.213 0.000 1.617 142 P CA 0.551 63.445 63.100 -0.343 0.000 0.829 142 P CB -1.079 30.545 31.700 -0.126 0.000 1.774 143 Y N -4.724 115.628 120.300 0.087 0.000 2.765 143 Y HA 0.533 5.083 4.550 -0.001 0.000 0.350 143 Y C -3.190 172.865 175.900 0.258 0.000 1.196 143 Y CA -3.599 54.578 58.100 0.128 0.000 1.119 143 Y CB -0.468 38.059 38.460 0.110 0.000 1.368 143 Y HN -0.295 nan 8.280 nan 0.000 0.463 144 P HA 0.213 nan 4.420 nan 0.000 0.269 144 P C -0.758 176.864 177.300 0.536 0.000 1.209 144 P CA 0.741 64.004 63.100 0.271 0.000 0.776 144 P CB 0.307 31.934 31.700 -0.121 0.000 0.876 145 H N 0.101 119.454 119.070 0.472 0.000 2.948 145 H HA 0.549 5.105 4.556 0.000 0.000 0.315 145 H C -1.322 174.110 175.328 0.174 0.000 1.360 145 H CA -0.986 55.289 56.048 0.379 0.000 1.125 145 H CB 0.502 30.434 29.762 0.284 0.000 1.844 145 H HN 0.152 nan 8.280 nan 0.000 0.529 146 I N 0.697 121.310 120.570 0.073 0.000 2.404 146 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 146 I C 0.345 176.439 176.117 -0.038 0.000 0.992 146 I CA -0.318 60.833 61.300 -0.249 0.000 1.149 146 I CB 1.988 39.767 38.000 -0.367 0.000 1.315 146 I HN 0.800 nan 8.210 nan 0.000 0.446 147 G N 6.002 114.747 108.800 -0.091 0.000 2.642 147 G HA2 0.765 4.725 3.960 -0.000 0.000 0.293 147 G HA3 0.765 4.725 3.960 -0.000 0.000 0.293 147 G C -1.299 173.577 174.900 -0.041 0.000 1.341 147 G CA -0.525 44.580 45.100 0.008 0.000 0.916 147 G HN 0.427 nan 8.290 nan 0.000 0.474 148 I N 1.429 121.985 120.570 -0.022 0.000 2.355 148 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 148 I C -1.099 175.025 176.117 0.011 0.000 0.999 148 I CA -0.734 60.569 61.300 0.005 0.000 1.163 148 I CB 1.881 39.883 38.000 0.004 0.000 1.316 148 I HN 0.208 nan 8.210 nan 0.000 0.454 149 D N 6.621 127.062 120.400 0.068 0.000 2.256 149 D HA 0.377 5.017 4.640 -0.000 0.000 0.240 149 D C -0.555 175.819 176.300 0.123 0.000 1.062 149 D CA -0.190 53.867 54.000 0.096 0.000 0.832 149 D CB 2.652 43.557 40.800 0.175 0.000 1.135 149 D HN 0.030 nan 8.370 nan 0.000 0.484 150 V N 3.763 123.737 119.914 0.100 0.000 2.325 150 V HA 0.188 4.308 4.120 -0.000 0.000 0.280 150 V C 0.115 176.278 176.094 0.114 0.000 1.016 150 V CA -0.842 61.523 62.300 0.107 0.000 0.818 150 V CB 0.632 32.512 31.823 0.095 0.000 1.019 150 V HN 0.525 nan 8.190 nan 0.000 0.434 151 N N 1.767 120.565 118.700 0.163 0.000 2.741 151 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 151 N C -0.010 175.615 175.510 0.192 0.000 1.112 151 N CA 1.603 54.765 53.050 0.185 0.000 0.750 151 N CB -0.825 37.724 38.487 0.103 0.000 1.119 151 N HN 0.880 nan 8.380 nan 0.000 0.561 152 S N -1.319 114.461 115.700 0.133 0.000 2.558 152 S HA 0.446 4.916 4.470 -0.000 0.000 0.277 152 S C 0.328 174.559 174.600 -0.614 0.000 1.143 152 S CA -0.679 57.364 58.200 -0.262 0.000 0.865 152 S CB 0.701 63.831 63.200 -0.116 0.000 1.102 152 S HN -0.005 nan 8.310 nan 0.000 0.454 153 I N 3.713 123.591 120.570 -1.155 0.000 3.001 153 I HA 0.235 4.405 4.170 -0.000 0.000 0.268 153 I C 0.212 176.161 176.117 -0.280 0.000 1.267 153 I CA 1.053 61.846 61.300 -0.844 0.000 1.472 153 I CB 0.017 37.501 38.000 -0.860 0.000 1.089 153 I HN 0.484 nan 8.210 nan 0.000 0.468 154 V N 2.270 122.079 119.914 -0.176 0.000 2.356 154 V HA 0.194 4.314 4.120 -0.000 0.000 0.258 154 V C 0.696 176.766 176.094 -0.041 0.000 1.065 154 V CA -0.507 61.768 62.300 -0.040 0.000 0.935 154 V CB -0.291 31.541 31.823 0.015 0.000 1.061 154 V HN 0.239 nan 8.190 nan 0.000 0.484 155 S N 3.444 119.128 115.700 -0.027 0.000 2.558 155 S HA 0.005 4.475 4.470 -0.000 0.000 0.293 155 S C 1.426 175.985 174.600 -0.068 0.000 1.292 155 S CA 0.006 58.187 58.200 -0.032 0.000 1.063 155 S CB 1.248 64.440 63.200 -0.013 0.000 0.831 155 S HN 0.828 nan 8.310 nan 0.000 0.499 156 V N -0.152 119.694 119.914 -0.112 0.000 3.041 156 V HA 0.481 4.601 4.120 -0.000 0.000 0.260 156 V C 0.631 176.552 176.094 -0.289 0.000 1.105 156 V CA 0.936 63.128 62.300 -0.179 0.000 1.125 156 V CB -1.309 30.386 31.823 -0.214 0.000 0.730 156 V HN 0.937 nan 8.190 nan 0.000 0.479 157 A N -0.012 122.651 122.820 -0.262 0.000 2.589 157 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 157 A C -0.290 177.253 177.584 -0.069 0.000 1.062 157 A CA 0.201 52.126 52.037 -0.186 0.000 0.686 157 A CB 1.454 20.281 19.000 -0.288 0.000 1.282 157 A HN 0.796 nan 8.150 nan 0.000 0.404 158 T N -1.859 112.694 114.554 -0.002 0.000 2.787 158 T HA 0.879 5.229 4.350 -0.000 0.000 0.297 158 T C -0.570 174.204 174.700 0.123 0.000 1.221 158 T CA -0.352 61.788 62.100 0.066 0.000 1.006 158 T CB 1.859 70.748 68.868 0.036 0.000 1.328 158 T HN 1.645 nan 8.240 nan 0.000 0.509 159 T N -0.126 114.544 114.554 0.193 0.000 2.982 159 T HA 0.495 4.845 4.350 -0.000 0.000 0.321 159 T C -0.928 173.956 174.700 0.306 0.000 1.229 159 T CA -0.724 61.505 62.100 0.215 0.000 1.044 159 T CB 1.835 70.811 68.868 0.180 0.000 1.184 159 T HN 0.903 nan 8.240 nan 0.000 0.477 160 R N 2.084 122.734 120.500 0.249 0.000 2.585 160 R HA 0.172 4.512 4.340 -0.000 0.000 0.275 160 R C -1.153 175.370 176.300 0.372 0.000 1.018 160 R CA -0.051 56.158 56.100 0.183 0.000 1.072 160 R CB 0.344 30.529 30.300 -0.191 0.000 0.953 160 R HN 0.547 nan 8.270 nan 0.000 0.419 161 W N 5.641 127.004 121.300 0.106 0.000 2.393 161 W HA 0.252 4.913 4.660 0.000 0.000 0.315 161 W C -0.913 175.608 176.519 0.003 0.000 1.009 161 W CA -1.320 55.967 57.345 -0.096 0.000 1.313 161 W CB 0.564 29.930 29.460 -0.157 0.000 1.269 161 W HN 0.646 nan 8.180 nan 0.000 0.420 162 E N 3.720 124.084 120.200 0.274 0.000 2.442 162 E HA -0.111 4.239 4.350 -0.000 0.000 0.262 162 E C 1.322 177.776 176.600 -0.242 0.000 1.004 162 E CA 0.269 56.696 56.400 0.045 0.000 0.928 162 E CB 0.855 30.628 29.700 0.122 0.000 0.937 162 E HN 0.474 nan 8.360 nan 0.000 0.446 163 N N 2.720 121.307 118.700 -0.188 0.000 2.094 163 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 163 N C 0.787 176.153 175.510 -0.241 0.000 1.023 163 N CA 1.196 54.096 53.050 -0.249 0.000 0.857 163 N CB -0.038 38.478 38.487 0.048 0.000 1.013 163 N HN 0.443 nan 8.380 nan 0.000 0.426 164 D N 0.674 120.992 120.400 -0.137 0.000 2.263 164 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 164 D C 1.226 177.401 176.300 -0.208 0.000 0.971 164 D CA 0.941 54.875 54.000 -0.111 0.000 0.867 164 D CB -0.090 40.669 40.800 -0.069 0.000 0.929 164 D HN 0.274 nan 8.370 nan 0.000 0.492 165 D N -0.540 119.658 120.400 -0.337 0.000 2.369 165 D HA 0.093 4.733 4.640 -0.000 0.000 0.231 165 D C 2.024 178.002 176.300 -0.536 0.000 0.967 165 D CA 0.744 54.476 54.000 -0.446 0.000 0.905 165 D CB -0.236 40.311 40.800 -0.422 0.000 1.044 165 D HN 0.074 nan 8.370 nan 0.000 0.487 166 A N 0.637 122.757 122.820 -1.168 0.000 1.908 166 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 166 A C 1.097 178.146 177.584 -0.891 0.000 1.181 166 A CA 1.351 52.330 52.037 -1.764 0.000 0.627 166 A CB -0.762 16.918 19.000 -2.199 0.000 0.818 166 A HN 0.272 nan 8.150 nan 0.000 0.445 167 Y N -0.697 119.415 120.300 -0.313 0.000 2.681 167 Y HA 0.398 4.948 4.550 0.000 0.000 0.267 167 Y C 1.967 177.814 175.900 -0.089 0.000 1.166 167 Y CA -0.657 57.355 58.100 -0.147 0.000 1.209 167 Y CB -0.649 37.748 38.460 -0.106 0.000 1.161 167 Y HN 0.210 nan 8.280 nan 0.000 0.534 168 G N -0.865 107.925 108.800 -0.016 0.000 2.683 168 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.213 168 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.213 168 G C 0.845 175.771 174.900 0.043 0.000 1.142 168 G CA 0.548 45.650 45.100 0.004 0.000 0.793 168 G HN 0.179 nan 8.290 nan 0.000 0.534 169 S N -0.647 115.101 115.700 0.079 0.000 3.698 169 S HA -0.164 4.306 4.470 -0.000 0.000 0.338 169 S C 0.507 175.165 174.600 0.096 0.000 1.089 169 S CA 0.614 58.871 58.200 0.094 0.000 0.991 169 S CB -1.699 61.529 63.200 0.046 0.000 0.909 169 S HN 0.458 nan 8.310 nan 0.000 0.485 170 S N 0.278 116.058 115.700 0.133 0.000 2.638 170 S HA 0.655 5.125 4.470 -0.000 0.000 0.298 170 S C 0.544 175.208 174.600 0.105 0.000 1.111 170 S CA -0.802 57.482 58.200 0.139 0.000 1.027 170 S CB 0.959 64.281 63.200 0.204 0.000 1.064 170 S HN 0.394 nan 8.310 nan 0.000 0.525 171 I N 2.180 122.765 120.570 0.025 0.000 2.556 171 I HA 0.352 4.522 4.170 -0.000 0.000 0.284 171 I C 0.450 176.392 176.117 -0.292 0.000 1.114 171 I CA -0.050 61.176 61.300 -0.123 0.000 1.418 171 I CB 0.525 38.481 38.000 -0.074 0.000 1.394 171 I HN 0.600 nan 8.210 nan 0.000 0.552 172 A N 4.789 127.206 122.820 -0.671 0.000 2.384 172 A HA 0.833 5.153 4.320 -0.000 0.000 0.312 172 A C -0.465 176.675 177.584 -0.740 0.000 1.113 172 A CA -0.484 50.970 52.037 -0.973 0.000 0.779 172 A CB 1.541 19.689 19.000 -1.420 0.000 1.307 172 A HN 0.610 nan 8.150 nan 0.000 0.436 173 T N 1.081 115.318 114.554 -0.529 0.000 2.824 173 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 173 T C -0.278 174.212 174.700 -0.351 0.000 0.993 173 T CA 0.065 61.944 62.100 -0.368 0.000 0.967 173 T CB 1.463 70.198 68.868 -0.223 0.000 0.960 173 T HN 1.225 nan 8.240 nan 0.000 0.441 174 A N 3.029 125.523 122.820 -0.542 0.000 2.350 174 A HA 0.765 5.085 4.320 -0.000 0.000 0.324 174 A C -0.924 176.338 177.584 -0.537 0.000 1.118 174 A CA -0.721 51.021 52.037 -0.492 0.000 0.783 174 A CB 0.952 19.512 19.000 -0.733 0.000 1.236 174 A HN 0.904 nan 8.150 nan 0.000 0.457 175 H N 1.431 120.462 119.070 -0.064 0.000 2.609 175 H HA 0.524 5.080 4.556 -0.000 0.000 0.344 175 H C -1.343 174.082 175.328 0.161 0.000 1.040 175 H CA -0.159 55.970 56.048 0.134 0.000 1.216 175 H CB 1.666 31.552 29.762 0.206 0.000 1.529 175 H HN 0.533 nan 8.280 nan 0.000 0.519 176 I N 2.808 123.561 120.570 0.305 0.000 2.499 176 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 176 I C -0.038 176.257 176.117 0.296 0.000 1.048 176 I CA -0.584 60.873 61.300 0.262 0.000 1.062 176 I CB 2.284 40.418 38.000 0.223 0.000 1.238 176 I HN 0.519 nan 8.210 nan 0.000 0.426 177 T N 1.790 116.448 114.554 0.174 0.000 2.907 177 T HA 0.608 4.958 4.350 -0.000 0.000 0.292 177 T C -1.242 173.365 174.700 -0.156 0.000 1.043 177 T CA -0.861 61.256 62.100 0.029 0.000 1.003 177 T CB 2.220 71.100 68.868 0.020 0.000 1.084 177 T HN 0.405 nan 8.240 nan 0.000 0.483 178 Y N 1.320 121.257 120.300 -0.605 0.000 2.354 178 Y HA 0.493 5.043 4.550 -0.001 0.000 0.330 178 Y C -1.488 174.211 175.900 -0.335 0.000 1.011 178 Y CA -1.336 56.414 58.100 -0.583 0.000 1.099 178 Y CB 1.772 39.562 38.460 -1.117 0.000 1.179 178 Y HN 0.842 nan 8.280 nan 0.000 0.442 179 D N 4.801 124.720 120.400 -0.802 0.000 2.373 179 D HA 0.359 4.999 4.640 -0.000 0.000 0.227 179 D C 0.521 176.292 176.300 -0.883 0.000 1.091 179 D CA 0.232 53.880 54.000 -0.586 0.000 0.840 179 D CB 1.838 42.437 40.800 -0.335 0.000 1.060 179 D HN 0.800 nan 8.370 nan 0.000 0.502 180 A N 4.510 126.971 122.820 -0.598 0.000 2.121 180 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 180 A C 1.928 179.411 177.584 -0.168 0.000 1.154 180 A CA 0.958 52.800 52.037 -0.325 0.000 0.679 180 A CB 0.057 19.083 19.000 0.043 0.000 0.795 180 A HN 0.475 nan 8.150 nan 0.000 0.458 181 R N 0.165 120.566 120.500 -0.165 0.000 2.075 181 R HA -0.006 4.334 4.340 -0.000 0.000 0.220 181 R C 2.298 178.533 176.300 -0.109 0.000 1.118 181 R CA 1.619 57.662 56.100 -0.095 0.000 0.986 181 R CB -0.396 29.863 30.300 -0.069 0.000 0.884 181 R HN 0.567 nan 8.270 nan 0.000 0.439 182 S N 0.533 116.143 115.700 -0.151 0.000 2.548 182 S HA 0.119 4.589 4.470 -0.000 0.000 0.215 182 S C -0.073 174.446 174.600 -0.135 0.000 0.976 182 S CA -0.277 57.849 58.200 -0.125 0.000 0.908 182 S CB 0.161 63.291 63.200 -0.116 0.000 0.781 182 S HN 0.074 nan 8.310 nan 0.000 0.519 183 K N 0.562 120.838 120.400 -0.207 0.000 3.162 183 K HA -0.128 4.192 4.320 -0.000 0.000 0.268 183 K C -0.768 175.793 176.600 -0.065 0.000 1.062 183 K CA 0.536 56.751 56.287 -0.120 0.000 0.769 183 K CB -2.612 29.893 32.500 0.008 0.000 1.274 183 K HN 0.593 nan 8.250 nan 0.000 0.478 184 I N 0.928 121.370 120.570 -0.213 0.000 2.406 184 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 184 I C -0.055 176.076 176.117 0.023 0.000 0.999 184 I CA -1.253 60.007 61.300 -0.067 0.000 1.124 184 I CB 1.532 39.476 38.000 -0.092 0.000 1.289 184 I HN 0.036 nan 8.210 nan 0.000 0.441 185 L N 6.442 127.771 121.223 0.177 0.000 2.296 185 L HA 0.602 4.942 4.340 -0.000 0.000 0.286 185 L C -0.490 176.466 176.870 0.142 0.000 1.023 185 L CA 0.388 55.363 54.840 0.225 0.000 0.812 185 L CB 1.696 43.924 42.059 0.283 0.000 1.223 185 L HN 0.509 nan 8.230 nan 0.000 0.421 186 T N 4.145 118.765 114.554 0.110 0.000 2.861 186 T HA 0.679 5.029 4.350 -0.000 0.000 0.287 186 T C -1.073 173.704 174.700 0.128 0.000 1.003 186 T CA -0.426 61.732 62.100 0.098 0.000 0.977 186 T CB 1.723 70.621 68.868 0.051 0.000 0.996 186 T HN 0.317 nan 8.240 nan 0.000 0.448 187 V N 3.909 123.899 119.914 0.127 0.000 2.540 187 V HA 0.703 4.823 4.120 -0.000 0.000 0.302 187 V C -0.879 175.305 176.094 0.150 0.000 1.035 187 V CA -0.904 61.486 62.300 0.150 0.000 0.873 187 V CB 1.690 33.581 31.823 0.114 0.000 0.992 187 V HN 0.709 nan 8.190 nan 0.000 0.428 188 L N 5.672 127.005 121.223 0.182 0.000 2.409 188 L HA 0.808 5.148 4.340 -0.000 0.000 0.272 188 L C -1.408 175.585 176.870 0.204 0.000 0.980 188 L CA -0.424 54.523 54.840 0.178 0.000 0.826 188 L CB 1.661 43.803 42.059 0.138 0.000 1.268 188 L HN 0.634 nan 8.230 nan 0.000 0.407 189 L N 4.131 125.492 121.223 0.229 0.000 2.356 189 L HA 0.799 5.139 4.340 -0.000 0.000 0.277 189 L C -0.876 176.124 176.870 0.218 0.000 0.996 189 L CA 0.321 55.281 54.840 0.199 0.000 0.822 189 L CB 2.045 44.255 42.059 0.251 0.000 1.256 189 L HN 0.720 nan 8.230 nan 0.000 0.413 190 S N 3.508 119.224 115.700 0.026 0.000 2.542 190 S HA 0.692 5.162 4.470 -0.000 0.000 0.293 190 S C -1.495 172.979 174.600 -0.209 0.000 1.089 190 S CA -0.380 57.837 58.200 0.029 0.000 0.961 190 S CB 1.401 64.621 63.200 0.034 0.000 1.062 190 S HN 0.409 nan 8.310 nan 0.000 0.483 191 Y N 0.929 121.268 120.300 0.066 0.000 2.350 191 Y HA 0.309 4.859 4.550 -0.000 0.000 0.338 191 Y C 1.400 177.281 175.900 -0.032 0.000 0.961 191 Y CA -0.793 57.325 58.100 0.030 0.000 1.100 191 Y CB 1.356 39.874 38.460 0.097 0.000 1.179 191 Y HN 0.814 nan 8.280 nan 0.000 0.454 192 E N 1.149 121.346 120.200 -0.005 0.000 2.068 192 E HA -0.267 4.083 4.350 -0.000 0.000 0.207 192 E C 0.478 176.885 176.600 -0.322 0.000 1.032 192 E CA 1.966 58.240 56.400 -0.210 0.000 0.839 192 E CB -0.002 29.508 29.700 -0.316 0.000 0.758 192 E HN 0.635 nan 8.360 nan 0.000 0.457 193 H N -1.332 117.795 119.070 0.096 0.000 2.503 193 H HA 0.351 4.907 4.556 0.000 0.000 0.296 193 H C 0.326 175.696 175.328 0.069 0.000 1.097 193 H CA 0.437 56.525 56.048 0.066 0.000 1.055 193 H CB 0.618 30.409 29.762 0.047 0.000 1.580 193 H HN 0.206 nan 8.280 nan 0.000 0.546 194 G N 0.420 109.311 108.800 0.153 0.000 3.247 194 G HA2 0.388 4.348 3.960 -0.000 0.000 0.199 194 G HA3 0.388 4.348 3.960 -0.000 0.000 0.199 194 G C -0.048 174.907 174.900 0.092 0.000 1.172 194 G CA -0.891 44.280 45.100 0.119 0.000 0.844 194 G HN 0.250 nan 8.290 nan 0.000 0.619 195 R N -0.645 119.894 120.500 0.066 0.000 2.606 195 R HA 0.669 5.009 4.340 -0.000 0.000 0.249 195 R C -1.364 174.945 176.300 0.015 0.000 1.127 195 R CA -0.649 55.436 56.100 -0.025 0.000 1.133 195 R CB 0.847 31.041 30.300 -0.176 0.000 1.243 195 R HN 0.280 nan 8.270 nan 0.000 0.558 196 D N -0.691 119.640 120.400 -0.114 0.000 2.433 196 D HA 0.320 4.960 4.640 -0.000 0.000 0.236 196 D C -1.134 175.042 176.300 -0.206 0.000 1.026 196 D CA -0.292 53.694 54.000 -0.023 0.000 0.884 196 D CB 1.563 42.370 40.800 0.010 0.000 1.384 196 D HN 0.393 nan 8.370 nan 0.000 0.477 197 Y N 0.090 120.470 120.300 0.135 0.000 2.446 197 Y HA 0.554 5.103 4.550 -0.001 0.000 0.345 197 Y C -0.221 175.730 175.900 0.085 0.000 0.984 197 Y CA -0.910 57.260 58.100 0.117 0.000 1.058 197 Y CB 1.693 40.235 38.460 0.136 0.000 1.220 197 Y HN 0.091 nan 8.280 nan 0.000 0.455 198 I N 3.973 124.663 120.570 0.201 0.000 2.533 198 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 198 I C -1.524 174.668 176.117 0.125 0.000 1.056 198 I CA -0.592 60.788 61.300 0.132 0.000 1.057 198 I CB 2.151 40.198 38.000 0.078 0.000 1.240 198 I HN 0.392 nan 8.210 nan 0.000 0.423 199 L N 5.180 126.468 121.223 0.109 0.000 2.596 199 L HA 0.667 5.007 4.340 -0.000 0.000 0.265 199 L C -1.227 175.706 176.870 0.105 0.000 0.962 199 L CA 0.280 55.180 54.840 0.100 0.000 0.891 199 L CB 1.723 43.831 42.059 0.081 0.000 1.248 199 L HN 0.579 nan 8.230 nan 0.000 0.410 200 S N 2.707 118.474 115.700 0.112 0.000 2.536 200 S HA 0.838 5.308 4.470 -0.000 0.000 0.298 200 S C -1.589 173.123 174.600 0.187 0.000 1.083 200 S CA -0.537 57.736 58.200 0.121 0.000 0.995 200 S CB 1.650 64.892 63.200 0.071 0.000 1.058 200 S HN 0.753 nan 8.310 nan 0.000 0.488 201 H N -0.141 118.964 119.070 0.058 0.000 3.079 201 H HA 0.474 5.030 4.556 0.001 0.000 0.356 201 H C -1.546 173.821 175.328 0.066 0.000 1.221 201 H CA -0.435 55.647 56.048 0.057 0.000 1.185 201 H CB 0.786 30.586 29.762 0.064 0.000 1.882 201 H HN 0.395 nan 8.280 nan 0.000 0.543 202 V N 4.869 124.494 119.914 -0.482 0.000 2.488 202 V HA 0.384 4.504 4.120 -0.000 0.000 0.277 202 V C -0.341 175.662 176.094 -0.150 0.000 1.046 202 V CA -0.101 62.053 62.300 -0.244 0.000 0.986 202 V CB 0.850 32.535 31.823 -0.228 0.000 0.989 202 V HN 0.524 nan 8.190 nan 0.000 0.475 203 V N 4.858 124.814 119.914 0.070 0.000 2.653 203 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 203 V C -1.212 174.995 176.094 0.187 0.000 1.097 203 V CA -0.637 61.749 62.300 0.142 0.000 0.908 203 V CB 2.144 34.094 31.823 0.211 0.000 1.024 203 V HN 0.907 nan 8.190 nan 0.000 0.435 204 D N 5.858 126.322 120.400 0.106 0.000 2.393 204 D HA 0.224 4.864 4.640 -0.000 0.000 0.232 204 D C 0.984 177.299 176.300 0.026 0.000 1.192 204 D CA -0.265 53.794 54.000 0.099 0.000 0.882 204 D CB 1.541 42.346 40.800 0.008 0.000 1.038 204 D HN 0.441 nan 8.370 nan 0.000 0.499 205 L N 3.861 125.095 121.223 0.019 0.000 2.127 205 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 205 L C 2.376 179.167 176.870 -0.132 0.000 1.089 205 L CA 1.577 56.357 54.840 -0.101 0.000 0.757 205 L CB -0.923 40.953 42.059 -0.304 0.000 0.899 205 L HN 0.550 nan 8.230 nan 0.000 0.434 206 A N -1.096 121.553 122.820 -0.286 0.000 1.972 206 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 206 A C 2.321 179.492 177.584 -0.687 0.000 1.169 206 A CA 1.545 53.052 52.037 -0.883 0.000 0.635 206 A CB -0.370 18.061 19.000 -0.947 0.000 0.810 206 A HN 0.405 nan 8.150 nan 0.000 0.446 207 K N -0.540 119.660 120.400 -0.334 0.000 2.366 207 K HA 0.020 4.340 4.320 -0.000 0.000 0.198 207 K C 1.409 177.955 176.600 -0.090 0.000 1.044 207 K CA 1.205 57.371 56.287 -0.203 0.000 0.973 207 K CB 0.135 32.563 32.500 -0.120 0.000 0.767 207 K HN 0.543 nan 8.250 nan 0.000 0.475 208 V N -2.533 117.350 119.914 -0.052 0.000 3.612 208 V HA 0.287 4.407 4.120 -0.000 0.000 0.268 208 V C 0.478 176.606 176.094 0.056 0.000 1.365 208 V CA -0.265 62.042 62.300 0.013 0.000 1.044 208 V CB -0.095 31.742 31.823 0.025 0.000 0.820 208 V HN -0.055 nan 8.190 nan 0.000 0.444 209 L N 1.291 122.573 121.223 0.099 0.000 2.301 209 L HA 0.643 4.983 4.340 -0.000 0.000 0.264 209 L C -2.467 174.599 176.870 0.326 0.000 1.016 209 L CA -2.136 52.798 54.840 0.157 0.000 0.821 209 L CB 2.601 44.733 42.059 0.121 0.000 1.346 209 L HN -0.071 nan 8.230 nan 0.000 0.429 210 P HA 0.105 nan 4.420 nan 0.000 0.275 210 P C -0.425 176.854 177.300 -0.033 0.000 1.266 210 P CA -0.341 62.846 63.100 0.145 0.000 0.793 210 P CB 0.738 32.448 31.700 0.018 0.000 1.074 211 Q N -0.449 119.039 119.800 -0.521 0.000 2.181 211 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 211 Q C 0.326 176.010 176.000 -0.528 0.000 0.980 211 Q CA 1.595 56.780 55.803 -1.030 0.000 0.862 211 Q CB -0.160 27.989 28.738 -0.982 0.000 0.905 211 Q HN 0.426 nan 8.270 nan 0.000 0.429 212 K N 0.155 120.400 120.400 -0.257 0.000 2.324 212 K HA 0.460 4.780 4.320 -0.000 0.000 0.253 212 K C -1.017 175.527 176.600 -0.093 0.000 0.932 212 K CA -0.546 55.663 56.287 -0.130 0.000 0.799 212 K CB 2.560 35.020 32.500 -0.066 0.000 1.154 212 K HN -0.090 nan 8.250 nan 0.000 0.425 213 V N -0.899 118.967 119.914 -0.081 0.000 3.156 213 V HA 0.665 4.785 4.120 -0.000 0.000 0.311 213 V C -1.107 174.929 176.094 -0.097 0.000 1.208 213 V CA -1.325 60.929 62.300 -0.078 0.000 1.063 213 V CB 1.826 33.600 31.823 -0.081 0.000 1.098 213 V HN 0.878 nan 8.190 nan 0.000 0.452 214 R N 1.361 121.798 120.500 -0.104 0.000 2.637 214 R HA 0.869 5.209 4.340 -0.000 0.000 0.291 214 R C -0.788 175.344 176.300 -0.281 0.000 0.963 214 R CA -0.725 55.299 56.100 -0.127 0.000 0.901 214 R CB 1.978 32.240 30.300 -0.064 0.000 1.160 214 R HN 0.969 nan 8.270 nan 0.000 0.457 215 I N -1.312 119.035 120.570 -0.372 0.000 2.693 215 I HA 0.939 5.109 4.170 -0.000 0.000 0.303 215 I C -0.214 175.425 176.117 -0.798 0.000 1.025 215 I CA -0.873 60.012 61.300 -0.692 0.000 1.086 215 I CB 2.364 40.064 38.000 -0.500 0.000 1.268 215 I HN 0.913 nan 8.210 nan 0.000 0.440 216 G N 3.139 110.982 108.800 -1.595 0.000 2.335 216 G HA2 0.440 4.400 3.960 -0.000 0.000 0.291 216 G HA3 0.440 4.400 3.960 -0.000 0.000 0.291 216 G C -2.011 171.837 174.900 -1.754 0.000 1.261 216 G CA -0.835 43.424 45.100 -1.402 0.000 0.871 216 G HN 0.540 nan 8.290 nan 0.000 0.491 217 F N 0.330 119.949 119.950 -0.552 0.000 2.508 217 F HA 0.833 5.360 4.527 0.000 0.000 0.325 217 F C 0.587 176.415 175.800 0.047 0.000 1.090 217 F CA -0.777 57.050 58.000 -0.289 0.000 0.945 217 F CB 2.607 41.344 39.000 -0.438 0.000 1.156 217 F HN 0.462 nan 8.300 nan 0.000 0.463 218 S N 1.250 117.088 115.700 0.230 0.000 2.541 218 S HA 0.916 5.386 4.470 -0.000 0.000 0.280 218 S C -1.260 173.369 174.600 0.048 0.000 1.112 218 S CA -0.369 57.880 58.200 0.081 0.000 0.925 218 S CB 1.339 64.461 63.200 -0.130 0.000 1.067 218 S HN 0.952 nan 8.310 nan 0.000 0.479 219 A N 2.178 125.008 122.820 0.016 0.000 2.556 219 A HA 0.972 5.292 4.320 -0.000 0.000 0.294 219 A C -0.240 177.359 177.584 0.026 0.000 1.091 219 A CA -0.423 51.627 52.037 0.022 0.000 0.704 219 A CB 1.652 20.650 19.000 -0.004 0.000 1.300 219 A HN 1.292 nan 8.150 nan 0.000 0.406 220 G N -0.444 108.381 108.800 0.042 0.000 2.753 220 G HA2 0.727 4.687 3.960 -0.000 0.000 0.297 220 G HA3 0.727 4.687 3.960 -0.000 0.000 0.297 220 G C -0.959 173.963 174.900 0.036 0.000 1.430 220 G CA 0.151 45.293 45.100 0.070 0.000 1.040 220 G HN 1.983 nan 8.290 nan 0.000 0.530 221 V N -0.395 119.524 119.914 0.008 0.000 3.040 221 V HA 1.048 5.168 4.120 -0.000 0.000 0.312 221 V C 0.642 176.676 176.094 -0.101 0.000 1.115 221 V CA 0.096 62.359 62.300 -0.061 0.000 0.998 221 V CB 1.267 33.036 31.823 -0.089 0.000 1.042 221 V HN 2.654 nan 8.190 nan 0.000 0.433 222 G N 1.168 109.893 108.800 -0.126 0.000 2.396 222 G HA2 0.325 4.285 3.960 -0.000 0.000 0.254 222 G HA3 0.325 4.285 3.960 -0.000 0.000 0.254 222 G C -1.217 173.656 174.900 -0.046 0.000 1.248 222 G CA 0.384 45.401 45.100 -0.139 0.000 1.033 222 G HN 2.644 nan 8.290 nan 0.000 0.502 223 Y N -2.317 117.870 120.300 -0.188 0.000 2.565 223 Y HA 0.561 5.111 4.550 -0.000 0.000 0.330 223 Y C -0.198 175.649 175.900 -0.088 0.000 1.150 223 Y CA -0.381 57.626 58.100 -0.155 0.000 1.055 223 Y CB 1.100 39.453 38.460 -0.179 0.000 1.337 223 Y HN 0.891 nan 8.280 nan 0.000 0.457 224 D N 0.552 120.944 120.400 -0.013 0.000 2.708 224 D HA -0.223 4.417 4.640 -0.000 0.000 0.236 224 D C -0.488 175.830 176.300 0.030 0.000 1.146 224 D CA 1.945 55.939 54.000 -0.011 0.000 0.662 224 D CB -0.440 40.426 40.800 0.110 0.000 1.059 224 D HN 0.833 nan 8.370 nan 0.000 0.428 225 E N -0.859 119.331 120.200 -0.018 0.000 2.375 225 E HA 0.588 4.938 4.350 -0.000 0.000 0.280 225 E C -1.895 174.704 176.600 -0.002 0.000 0.972 225 E CA -0.870 55.557 56.400 0.046 0.000 0.782 225 E CB 2.481 32.173 29.700 -0.013 0.000 1.229 225 E HN -0.043 nan 8.360 nan 0.000 0.439 226 V N 2.491 122.410 119.914 0.008 0.000 2.924 226 V HA 0.493 4.613 4.120 -0.000 0.000 0.300 226 V C -1.486 174.466 176.094 -0.236 0.000 1.227 226 V CA -0.173 62.035 62.300 -0.152 0.000 0.954 226 V CB 2.345 34.041 31.823 -0.212 0.000 1.055 226 V HN 0.775 nan 8.190 nan 0.000 0.429 227 T N 6.679 121.056 114.554 -0.294 0.000 2.824 227 T HA 0.706 5.056 4.350 -0.000 0.000 0.280 227 T C -1.441 173.034 174.700 -0.376 0.000 0.995 227 T CA -0.019 61.959 62.100 -0.204 0.000 1.009 227 T CB 1.021 69.840 68.868 -0.083 0.000 0.955 227 T HN 0.529 nan 8.240 nan 0.000 0.452 228 Y N 2.179 122.506 120.300 0.045 0.000 2.350 228 Y HA 0.498 5.048 4.550 0.000 0.000 0.338 228 Y C -0.067 175.823 175.900 -0.017 0.000 0.961 228 Y CA -1.464 56.630 58.100 -0.010 0.000 1.100 228 Y CB 1.046 39.513 38.460 0.010 0.000 1.179 228 Y HN 0.379 nan 8.280 nan 0.000 0.454 229 I N 5.076 125.646 120.570 -0.000 0.000 2.304 229 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 229 I C 0.690 176.905 176.117 0.163 0.000 1.018 229 I CA -0.122 61.125 61.300 -0.089 0.000 1.260 229 I CB 1.083 38.724 38.000 -0.599 0.000 1.390 229 I HN 0.813 nan 8.210 nan 0.000 0.475 230 L N 4.304 125.672 121.223 0.241 0.000 2.307 230 L HA 0.066 4.406 4.340 -0.000 0.000 0.211 230 L C 0.814 177.851 176.870 0.277 0.000 1.099 230 L CA 0.497 55.492 54.840 0.259 0.000 0.816 230 L CB -0.264 41.875 42.059 0.133 0.000 0.952 230 L HN 0.756 nan 8.230 nan 0.000 0.455 231 S N -2.511 113.385 115.700 0.327 0.000 2.615 231 S HA 0.580 5.050 4.470 -0.000 0.000 0.269 231 S C -2.071 172.873 174.600 0.573 0.000 1.161 231 S CA -0.731 57.589 58.200 0.200 0.000 0.817 231 S CB 2.548 65.830 63.200 0.137 0.000 1.131 231 S HN 0.146 nan 8.310 nan 0.000 0.467 232 W N 1.352 122.869 121.300 0.361 0.000 3.800 232 W HA 0.588 5.247 4.660 -0.001 0.000 0.299 232 W C -2.067 174.763 176.519 0.519 0.000 1.231 232 W CA -0.529 57.163 57.345 0.578 0.000 1.232 232 W CB 0.936 30.903 29.460 0.845 0.000 1.291 232 W HN 1.150 nan 8.180 nan 0.000 0.514 233 H N 4.878 124.121 119.070 0.289 0.000 2.717 233 H HA 0.731 5.287 4.556 -0.000 0.000 0.366 233 H C -2.123 172.884 175.328 -0.535 0.000 1.132 233 H CA -0.742 55.167 56.048 -0.231 0.000 1.180 233 H CB 1.754 31.448 29.762 -0.113 0.000 1.678 233 H HN 0.238 nan 8.280 nan 0.000 0.537 234 F N 5.896 124.724 119.950 -1.869 0.000 2.581 234 F HA 0.536 5.063 4.527 -0.000 0.000 0.311 234 F C -2.301 172.837 175.800 -1.103 0.000 1.113 234 F CA -0.948 56.190 58.000 -1.437 0.000 0.935 234 F CB 1.408 39.448 39.000 -1.600 0.000 1.232 234 F HN 0.545 nan 8.300 nan 0.000 0.445 235 F N 4.495 123.734 119.950 -1.185 0.000 2.596 235 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 235 F C -1.511 174.066 175.800 -0.371 0.000 1.116 235 F CA -0.275 57.409 58.000 -0.526 0.000 0.957 235 F CB 1.802 40.663 39.000 -0.232 0.000 1.250 235 F HN 0.533 nan 8.300 nan 0.000 0.444 236 S N 3.370 118.488 115.700 -0.969 0.000 2.570 236 S HA 0.847 5.317 4.470 -0.000 0.000 0.286 236 S C -0.936 173.255 174.600 -0.681 0.000 1.099 236 S CA -0.663 57.257 58.200 -0.467 0.000 0.913 236 S CB 1.967 65.190 63.200 0.040 0.000 1.085 236 S HN 0.927 nan 8.310 nan 0.000 0.480 237 T N 0.997 115.430 114.554 -0.202 0.000 2.900 237 T HA 0.539 4.889 4.350 -0.000 0.000 0.303 237 T C -0.664 174.089 174.700 0.088 0.000 1.142 237 T CA -0.598 61.467 62.100 -0.057 0.000 1.007 237 T CB 1.077 70.030 68.868 0.141 0.000 1.156 237 T HN 0.415 nan 8.240 nan 0.000 0.490 238 L N 2.282 123.565 121.223 0.099 0.000 2.607 238 L HA 0.397 4.737 4.340 -0.000 0.000 0.228 238 L C 0.508 177.443 176.870 0.108 0.000 1.123 238 L CA 0.216 55.139 54.840 0.139 0.000 0.890 238 L CB -0.626 41.511 42.059 0.131 0.000 1.103 238 L HN 0.654 nan 8.230 nan 0.000 0.468 239 D N 0.882 121.339 120.400 0.094 0.000 2.648 239 D HA 0.231 4.871 4.640 -0.000 0.000 0.229 239 D C 1.496 177.831 176.300 0.059 0.000 1.119 239 D CA 1.505 55.550 54.000 0.075 0.000 0.850 239 D CB 0.416 41.263 40.800 0.078 0.000 1.169 239 D HN 0.358 nan 8.370 nan 0.000 0.489 240 G N 2.046 110.874 108.800 0.046 0.000 2.162 240 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 240 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 240 G C 0.564 175.489 174.900 0.043 0.000 0.976 240 G CA 0.706 45.827 45.100 0.034 0.000 0.655 240 G HN 0.792 nan 8.290 nan 0.000 0.533 241 T N -3.965 110.627 114.554 0.064 0.000 3.416 241 T HA 0.573 4.923 4.350 -0.000 0.000 0.245 241 T C 1.048 175.796 174.700 0.079 0.000 1.081 241 T CA 1.233 63.380 62.100 0.079 0.000 1.190 241 T CB -0.365 68.571 68.868 0.114 0.000 1.068 241 T HN 2.171 nan 8.240 nan 0.000 0.580 242 N N -1.134 117.601 118.700 0.058 0.000 2.927 242 N HA -0.159 4.581 4.740 -0.000 0.000 0.215 242 N C 0.462 176.000 175.510 0.047 0.000 0.868 242 N CA 2.279 55.359 53.050 0.050 0.000 1.075 242 N CB -1.933 36.587 38.487 0.055 0.000 0.989 242 N HN 1.394 nan 8.380 nan 0.000 0.609 243 K N 0.000 120.433 120.400 0.056 0.000 2.780 243 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 243 K CA 0.000 56.314 56.287 0.044 0.000 0.838 243 K CB 0.000 32.523 32.500 0.038 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543