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 2ddt_1_A DATA FIRST_RESID 8 DATA SEQUENCE DTLKVMTHNV YMLSTNLYPN WGQTERADLI GAADYIKNQD VVILNEVFDN DATA SEQUENCE SASDRLLGNL KKEYPNQTAV LGRSSGSEWD KTLGNYSSST PEDGGVAIVS DATA SEQUENCE KWPIAEKIQY VFAKGCXXXN LSNKGFVYTK IKKNDRFVHV IGTHLQAEXX DATA SEQUENCE XXXXXSPASV RTNQLKEIQD FIKNKNIPNN EYVLIGGDMN VNKINAENNN DATA SEQUENCE DSEYASMFKT LNASVPSYTG HTATWDATTN SIAKYNFPDS PAEYLDYIIA DATA SEQUENCE SKDHANPSYI ENKVLQPKSP QWTVTSWFQK YTYNDYSDHY PVEATISM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.277 176.300 -0.039 0.000 2.045 8 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 8 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 9 T N 0.890 115.424 114.554 -0.034 0.000 2.876 9 T HA 0.548 4.892 4.350 -0.011 0.000 0.289 9 T C -0.840 173.835 174.700 -0.042 0.000 1.014 9 T CA -0.526 61.556 62.100 -0.030 0.000 0.986 9 T CB 1.748 70.622 68.868 0.009 0.000 1.021 9 T HN 0.211 nan 8.240 nan 0.000 0.458 10 L N 3.101 124.284 121.223 -0.067 0.000 2.322 10 L HA 0.613 4.946 4.340 -0.011 0.000 0.281 10 L C -0.860 176.010 176.870 -0.001 0.000 1.014 10 L CA -0.410 54.396 54.840 -0.057 0.000 0.815 10 L CB 0.883 42.866 42.059 -0.127 0.000 1.247 10 L HN 0.333 nan 8.230 nan 0.000 0.421 11 K N 5.097 125.526 120.400 0.049 0.000 2.339 11 K HA 0.620 4.934 4.320 -0.011 0.000 0.264 11 K C -1.433 175.208 176.600 0.068 0.000 0.986 11 K CA -0.491 55.836 56.287 0.067 0.000 0.866 11 K CB 2.027 34.584 32.500 0.095 0.000 1.103 11 K HN 0.434 nan 8.250 nan 0.000 0.441 12 V N 3.859 123.802 119.914 0.049 0.000 2.709 12 V HA 0.508 4.622 4.120 -0.011 0.000 0.308 12 V C -0.358 175.758 176.094 0.037 0.000 1.062 12 V CA -0.938 61.385 62.300 0.038 0.000 0.901 12 V CB 2.164 34.008 31.823 0.036 0.000 1.003 12 V HN 0.773 nan 8.190 nan 0.000 0.425 13 M N 3.128 122.738 119.600 0.018 0.000 2.530 13 M HA 0.737 5.211 4.480 -0.011 0.000 0.307 13 M C -0.929 175.385 176.300 0.024 0.000 1.161 13 M CA -0.096 55.220 55.300 0.027 0.000 0.903 13 M CB 2.447 35.062 32.600 0.025 0.000 1.711 13 M HN 0.742 nan 8.290 nan 0.000 0.451 14 T N 2.334 116.915 114.554 0.046 0.000 2.886 14 T HA 0.478 4.821 4.350 -0.011 0.000 0.292 14 T C -2.070 172.696 174.700 0.111 0.000 1.012 14 T CA -0.323 61.810 62.100 0.055 0.000 0.982 14 T CB 0.886 69.783 68.868 0.048 0.000 1.018 14 T HN 0.870 nan 8.240 nan 0.000 0.451 15 H N 4.005 123.059 119.070 -0.028 0.000 3.083 15 H HA 0.324 4.853 4.556 -0.044 0.000 0.339 15 H C -0.924 174.347 175.328 -0.095 0.000 1.020 15 H CA -0.849 55.186 56.048 -0.022 0.000 1.360 15 H CB 1.117 30.916 29.762 0.062 0.000 1.811 15 H HN 0.529 nan 8.280 nan 0.000 0.493 16 N N 4.466 123.128 118.700 -0.064 0.000 2.401 16 N HA -0.002 4.731 4.740 -0.011 0.000 0.255 16 N C 0.858 176.134 175.510 -0.391 0.000 1.110 16 N CA 0.062 52.905 53.050 -0.344 0.000 0.949 16 N CB 1.296 39.366 38.487 -0.694 0.000 1.110 16 N HN 0.509 nan 8.380 nan 0.000 0.490 17 V N 2.676 122.366 119.914 -0.374 0.000 3.649 17 V HA 0.148 4.261 4.120 -0.011 0.000 0.275 17 V C 0.477 176.513 176.094 -0.096 0.000 1.281 17 V CA -0.330 61.762 62.300 -0.346 0.000 1.143 17 V CB -1.830 29.821 31.823 -0.287 0.000 0.892 17 V HN 0.683 nan 8.190 nan 0.000 0.441 18 Y N 1.166 121.330 120.300 -0.226 0.000 3.027 18 Y HA -0.263 4.274 4.550 -0.022 0.000 0.195 18 Y C 0.401 176.209 175.900 -0.153 0.000 1.381 18 Y CA 0.399 58.396 58.100 -0.172 0.000 1.015 18 Y CB -1.291 37.044 38.460 -0.209 0.000 1.329 18 Y HN 0.484 nan 8.280 nan 0.000 0.462 19 M N 3.671 123.171 119.600 -0.167 0.000 3.307 19 M HA 0.255 4.729 4.480 -0.011 0.000 0.222 19 M C -0.054 176.231 176.300 -0.025 0.000 1.243 19 M CA -0.295 54.922 55.300 -0.140 0.000 1.270 19 M CB -0.055 32.488 32.600 -0.095 0.000 1.187 19 M HN 0.198 nan 8.290 nan 0.000 0.598 20 L N 0.405 121.539 121.223 -0.148 0.000 2.492 20 L HA 0.061 4.394 4.340 -0.011 0.000 0.280 20 L C 1.211 178.160 176.870 0.132 0.000 1.240 20 L CA 0.108 54.967 54.840 0.031 0.000 0.831 20 L CB 0.319 42.272 42.059 -0.175 0.000 1.100 20 L HN 0.448 nan 8.230 nan 0.000 0.505 21 S N -0.060 115.746 115.700 0.177 0.000 2.537 21 S HA -0.001 4.463 4.470 -0.011 0.000 0.286 21 S C 1.301 175.986 174.600 0.141 0.000 1.299 21 S CA -0.213 58.069 58.200 0.136 0.000 1.067 21 S CB 0.685 63.936 63.200 0.085 0.000 0.864 21 S HN 0.759 nan 8.310 nan 0.000 0.494 22 T N 2.430 117.041 114.554 0.095 0.000 3.072 22 T HA -0.039 4.305 4.350 -0.011 0.000 0.266 22 T C 1.249 175.971 174.700 0.037 0.000 1.127 22 T CA 1.229 63.377 62.100 0.080 0.000 1.107 22 T CB -0.620 68.279 68.868 0.052 0.000 0.910 22 T HN 0.755 nan 8.240 nan 0.000 0.513 23 N N 0.518 119.231 118.700 0.020 0.000 2.409 23 N HA 0.193 4.926 4.740 -0.011 0.000 0.179 23 N C 1.478 176.950 175.510 -0.063 0.000 1.032 23 N CA 0.565 53.607 53.050 -0.014 0.000 0.898 23 N CB -0.061 38.420 38.487 -0.010 0.000 0.971 23 N HN 0.358 nan 8.380 nan 0.000 0.441 24 L N -1.216 119.950 121.223 -0.096 0.000 2.537 24 L HA 0.151 4.485 4.340 -0.011 0.000 0.224 24 L C -0.405 176.107 176.870 -0.596 0.000 1.065 24 L CA 0.328 54.973 54.840 -0.325 0.000 0.860 24 L CB 0.454 42.307 42.059 -0.344 0.000 1.086 24 L HN 0.118 nan 8.230 nan 0.000 0.482 25 Y N 0.036 120.376 120.300 0.067 0.000 2.592 25 Y HA 0.265 4.811 4.550 -0.008 0.000 0.354 25 Y C -1.749 174.179 175.900 0.047 0.000 1.063 25 Y CA -2.072 56.086 58.100 0.097 0.000 1.205 25 Y CB 0.418 39.023 38.460 0.243 0.000 1.106 25 Y HN -0.117 nan 8.280 nan 0.000 0.649 26 P HA -0.128 nan 4.420 nan 0.000 0.220 26 P C -0.039 177.255 177.300 -0.009 0.000 1.148 26 P CA 1.386 64.493 63.100 0.011 0.000 0.803 26 P CB 0.589 32.264 31.700 -0.041 0.000 0.782 27 N N -1.384 117.267 118.700 -0.081 0.000 2.538 27 N HA 0.065 4.799 4.740 -0.011 0.000 0.291 27 N C -0.154 175.270 175.510 -0.143 0.000 1.323 27 N CA -0.156 52.809 53.050 -0.140 0.000 0.934 27 N CB -0.298 38.010 38.487 -0.298 0.000 1.255 27 N HN 0.286 nan 8.380 nan 0.000 0.509 28 W N 0.010 121.326 121.300 0.027 0.000 3.223 28 W HA 0.219 4.881 4.660 0.004 0.000 0.389 28 W C 1.200 177.726 176.519 0.012 0.000 1.118 28 W CA -0.433 56.940 57.345 0.048 0.000 1.902 28 W CB 0.646 30.081 29.460 -0.042 0.000 1.094 28 W HN 0.292 nan 8.180 nan 0.000 0.666 29 G N 1.342 110.282 108.800 0.234 0.000 2.258 29 G HA2 -0.440 3.514 3.960 -0.011 0.000 0.274 29 G HA3 -0.440 3.514 3.960 -0.011 0.000 0.274 29 G C 0.821 175.631 174.900 -0.150 0.000 1.021 29 G CA 0.808 45.920 45.100 0.020 0.000 0.798 29 G HN 0.342 nan 8.290 nan 0.000 0.507 30 Q N -0.514 119.263 119.800 -0.039 0.000 2.045 30 Q HA -0.079 4.254 4.340 -0.011 0.000 0.206 30 Q C 2.858 178.812 176.000 -0.077 0.000 0.991 30 Q CA 2.599 58.361 55.803 -0.068 0.000 0.851 30 Q CB -0.571 28.159 28.738 -0.013 0.000 0.911 30 Q HN 0.548 nan 8.270 nan 0.000 0.418 31 T N 0.346 114.875 114.554 -0.042 0.000 2.708 31 T HA -0.209 4.135 4.350 -0.011 0.000 0.266 31 T C 1.679 176.350 174.700 -0.048 0.000 1.037 31 T CA 1.546 63.627 62.100 -0.032 0.000 1.146 31 T CB -0.251 68.611 68.868 -0.010 0.000 0.865 31 T HN 0.423 nan 8.240 nan 0.000 0.435 32 E N 0.703 120.864 120.200 -0.066 0.000 2.106 32 E HA -0.109 4.234 4.350 -0.011 0.000 0.192 32 E C 2.348 178.869 176.600 -0.131 0.000 0.984 32 E CA 0.817 57.175 56.400 -0.070 0.000 0.806 32 E CB 0.039 29.718 29.700 -0.035 0.000 0.750 32 E HN 0.349 nan 8.360 nan 0.000 0.458 33 R N -0.203 120.148 120.500 -0.248 0.000 2.189 33 R HA -0.011 4.322 4.340 -0.011 0.000 0.218 33 R C 2.270 178.536 176.300 -0.057 0.000 1.074 33 R CA 0.703 56.668 56.100 -0.225 0.000 0.991 33 R CB -0.098 29.990 30.300 -0.353 0.000 0.883 33 R HN 0.161 nan 8.270 nan 0.000 0.457 34 A N 1.382 124.166 122.820 -0.060 0.000 1.933 34 A HA -0.182 4.132 4.320 -0.011 0.000 0.218 34 A C 1.400 178.982 177.584 -0.005 0.000 1.175 34 A CA 1.668 53.688 52.037 -0.029 0.000 0.628 34 A CB -0.194 18.788 19.000 -0.031 0.000 0.814 34 A HN 0.128 nan 8.150 nan 0.000 0.444 35 D N -0.100 120.300 120.400 -0.001 0.000 2.137 35 D HA -0.030 4.604 4.640 -0.011 0.000 0.202 35 D C 2.001 178.335 176.300 0.058 0.000 0.970 35 D CA 0.775 54.787 54.000 0.020 0.000 0.837 35 D CB -0.291 40.519 40.800 0.018 0.000 0.981 35 D HN 0.426 nan 8.370 nan 0.000 0.475 36 L N 0.397 121.674 121.223 0.090 0.000 2.017 36 L HA -0.106 4.227 4.340 -0.011 0.000 0.208 36 L C 2.469 179.523 176.870 0.305 0.000 1.073 36 L CA 0.799 55.770 54.840 0.217 0.000 0.745 36 L CB -0.313 41.874 42.059 0.214 0.000 0.894 36 L HN 0.012 nan 8.230 nan 0.000 0.432 37 I N -0.146 120.556 120.570 0.220 0.000 2.252 37 I HA -0.190 3.973 4.170 -0.011 0.000 0.245 37 I C 2.630 178.699 176.117 -0.079 0.000 1.102 37 I CA 1.373 62.685 61.300 0.019 0.000 1.385 37 I CB -0.827 37.197 38.000 0.039 0.000 1.064 37 I HN 0.267 nan 8.210 nan 0.000 0.414 38 G N 0.425 109.213 108.800 -0.020 0.000 2.450 38 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.220 38 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.220 38 G C 1.611 176.490 174.900 -0.036 0.000 1.130 38 G CA 0.844 45.926 45.100 -0.031 0.000 0.760 38 G HN 0.512 nan 8.290 nan 0.000 0.557 39 A N -0.239 122.578 122.820 -0.004 0.000 2.308 39 A HA 0.754 5.068 4.320 -0.011 0.000 0.217 39 A C 1.443 179.028 177.584 0.002 0.000 1.216 39 A CA 0.808 52.849 52.037 0.005 0.000 0.864 39 A CB -0.075 18.950 19.000 0.041 0.000 0.902 39 A HN 0.698 nan 8.150 nan 0.000 0.499 40 A N 0.219 123.013 122.820 -0.044 0.000 2.445 40 A HA 0.349 4.663 4.320 -0.011 0.000 0.242 40 A C 0.550 178.048 177.584 -0.143 0.000 1.075 40 A CA 0.086 52.083 52.037 -0.065 0.000 0.777 40 A CB 0.206 19.031 19.000 -0.292 0.000 1.013 40 A HN 0.272 nan 8.150 nan 0.000 0.493 41 D N 0.217 120.605 120.400 -0.020 0.000 2.194 41 D HA -0.109 4.524 4.640 -0.011 0.000 0.204 41 D C 1.578 177.856 176.300 -0.037 0.000 0.964 41 D CA 1.974 55.964 54.000 -0.016 0.000 0.846 41 D CB -0.265 40.565 40.800 0.050 0.000 0.962 41 D HN 0.838 nan 8.370 nan 0.000 0.490 42 Y N 0.423 120.705 120.300 -0.030 0.000 2.274 42 Y HA -0.028 4.505 4.550 -0.028 0.000 0.290 42 Y C 1.836 177.710 175.900 -0.043 0.000 1.145 42 Y CA 0.716 58.787 58.100 -0.047 0.000 1.203 42 Y CB -0.641 37.765 38.460 -0.089 0.000 0.984 42 Y HN -0.048 nan 8.280 nan 0.000 0.533 43 I N 0.426 120.504 120.570 -0.821 0.000 3.793 43 I HA 0.064 4.227 4.170 -0.011 0.000 0.315 43 I C 0.312 176.368 176.117 -0.101 0.000 1.275 43 I CA 0.029 61.016 61.300 -0.523 0.000 1.214 43 I CB -0.221 37.325 38.000 -0.756 0.000 1.018 43 I HN 0.127 nan 8.210 nan 0.000 0.439 44 K N 1.022 121.380 120.400 -0.069 0.000 2.098 44 K HA 0.245 4.559 4.320 -0.011 0.000 0.244 44 K C 0.354 176.997 176.600 0.072 0.000 1.014 44 K CA -0.608 55.693 56.287 0.022 0.000 0.917 44 K CB 0.392 32.867 32.500 -0.042 0.000 1.072 44 K HN 0.060 nan 8.250 nan 0.000 0.477 45 N N 1.055 119.785 118.700 0.050 0.000 2.747 45 N HA -0.166 4.568 4.740 -0.011 0.000 0.249 45 N C -0.857 174.731 175.510 0.130 0.000 1.107 45 N CA 1.012 54.096 53.050 0.058 0.000 0.707 45 N CB -0.757 37.752 38.487 0.036 0.000 1.054 45 N HN 0.518 nan 8.380 nan 0.000 0.555 46 Q N -0.096 119.851 119.800 0.247 0.000 2.240 46 Q HA 0.346 4.680 4.340 -0.011 0.000 0.260 46 Q C 0.993 177.190 176.000 0.327 0.000 1.018 46 Q CA -0.464 55.477 55.803 0.230 0.000 0.898 46 Q CB 1.094 29.915 28.738 0.138 0.000 1.301 46 Q HN 0.008 nan 8.270 nan 0.000 0.469 47 D N -0.531 120.032 120.400 0.271 0.000 2.259 47 D HA 0.106 4.739 4.640 -0.011 0.000 0.216 47 D C 0.047 176.537 176.300 0.317 0.000 0.961 47 D CA 0.853 55.091 54.000 0.397 0.000 0.878 47 D CB 1.003 42.016 40.800 0.355 0.000 1.009 47 D HN 0.127 nan 8.370 nan 0.000 0.490 48 V N 1.090 121.085 119.914 0.136 0.000 2.888 48 V HA 0.388 4.501 4.120 -0.011 0.000 0.309 48 V C -0.471 175.558 176.094 -0.108 0.000 1.114 48 V CA -0.846 61.465 62.300 0.018 0.000 0.940 48 V CB 2.968 34.820 31.823 0.048 0.000 1.021 48 V HN -0.253 nan 8.190 nan 0.000 0.426 49 V N 4.971 124.751 119.914 -0.225 0.000 2.531 49 V HA 0.556 4.670 4.120 -0.011 0.000 0.301 49 V C -0.478 175.538 176.094 -0.130 0.000 1.034 49 V CA -0.426 61.738 62.300 -0.227 0.000 0.865 49 V CB 1.946 33.506 31.823 -0.438 0.000 0.995 49 V HN 0.710 nan 8.190 nan 0.000 0.424 50 I N 5.481 126.015 120.570 -0.059 0.000 2.359 50 I HA 0.485 4.648 4.170 -0.011 0.000 0.294 50 I C -0.583 175.517 176.117 -0.029 0.000 0.987 50 I CA -0.353 60.932 61.300 -0.025 0.000 1.225 50 I CB 1.467 39.473 38.000 0.010 0.000 1.366 50 I HN 0.347 nan 8.210 nan 0.000 0.466 51 L N 6.469 127.664 121.223 -0.046 0.000 2.346 51 L HA 0.531 4.864 4.340 -0.011 0.000 0.274 51 L C -0.510 176.291 176.870 -0.114 0.000 1.007 51 L CA -0.535 54.259 54.840 -0.076 0.000 0.818 51 L CB 1.739 43.743 42.059 -0.090 0.000 1.284 51 L HN 0.618 nan 8.230 nan 0.000 0.424 52 N N 1.095 119.683 118.700 -0.186 0.000 2.292 52 N HA 0.291 5.025 4.740 -0.011 0.000 0.303 52 N C -0.865 174.423 175.510 -0.369 0.000 1.140 52 N CA -0.792 52.093 53.050 -0.275 0.000 0.788 52 N CB 1.700 39.943 38.487 -0.406 0.000 1.361 52 N HN 0.597 nan 8.380 nan 0.000 0.489 53 E N -0.487 119.396 120.200 -0.528 0.000 2.476 53 E HA -0.160 4.183 4.350 -0.011 0.000 0.251 53 E C -0.327 175.874 176.600 -0.665 0.000 1.130 53 E CA 0.164 56.049 56.400 -0.860 0.000 0.736 53 E CB -1.341 28.171 29.700 -0.313 0.000 1.298 53 E HN 0.398 nan 8.360 nan 0.000 0.400 54 V N -2.122 117.469 119.914 -0.538 0.000 2.135 54 V HA 0.217 4.330 4.120 -0.011 0.000 0.287 54 V C 1.210 177.180 176.094 -0.205 0.000 1.607 54 V CA -0.112 62.027 62.300 -0.268 0.000 1.585 54 V CB -1.065 30.662 31.823 -0.160 0.000 1.470 54 V HN 0.190 nan 8.190 nan 0.000 0.513 55 F N 0.512 120.458 119.950 -0.007 0.000 2.128 55 F HA 0.055 4.594 4.527 0.020 0.000 0.295 55 F C 1.672 177.477 175.800 0.008 0.000 1.100 55 F CA 0.787 58.792 58.000 0.008 0.000 1.260 55 F CB 0.055 39.060 39.000 0.008 0.000 1.009 55 F HN 0.450 nan 8.300 nan 0.000 0.476 56 D N 0.655 121.167 120.400 0.187 0.000 2.434 56 D HA -0.036 4.598 4.640 -0.011 0.000 0.252 56 D C 0.873 177.215 176.300 0.071 0.000 1.185 56 D CA 0.138 54.203 54.000 0.108 0.000 0.886 56 D CB 0.404 41.245 40.800 0.069 0.000 1.148 56 D HN -0.035 nan 8.370 nan 0.000 0.483 57 N N 1.733 120.474 118.700 0.068 0.000 2.069 57 N HA -0.156 4.577 4.740 -0.011 0.000 0.191 57 N C 1.550 177.078 175.510 0.029 0.000 1.031 57 N CA 0.974 54.053 53.050 0.050 0.000 0.852 57 N CB -0.245 38.272 38.487 0.050 0.000 1.018 57 N HN 0.290 nan 8.380 nan 0.000 0.423 58 S N 0.475 116.191 115.700 0.025 0.000 2.355 58 S HA 0.001 4.465 4.470 -0.011 0.000 0.222 58 S C 2.059 176.663 174.600 0.006 0.000 1.031 58 S CA 1.081 59.289 58.200 0.014 0.000 0.993 58 S CB -0.374 62.834 63.200 0.013 0.000 0.859 58 S HN 0.512 nan 8.310 nan 0.000 0.453 59 A N 1.790 124.614 122.820 0.007 0.000 1.930 59 A HA -0.077 4.237 4.320 -0.011 0.000 0.217 59 A C 2.351 179.926 177.584 -0.015 0.000 1.175 59 A CA 1.850 53.883 52.037 -0.007 0.000 0.627 59 A CB -0.889 18.104 19.000 -0.011 0.000 0.815 59 A HN 0.607 nan 8.150 nan 0.000 0.443 60 S N 0.297 115.990 115.700 -0.010 0.000 2.368 60 S HA -0.180 4.283 4.470 -0.011 0.000 0.224 60 S C 1.403 175.992 174.600 -0.018 0.000 1.029 60 S CA 1.460 59.647 58.200 -0.022 0.000 0.988 60 S CB -0.537 62.653 63.200 -0.017 0.000 0.838 60 S HN 0.472 nan 8.310 nan 0.000 0.462 61 D N 1.443 121.838 120.400 -0.008 0.000 2.178 61 D HA -0.015 4.618 4.640 -0.011 0.000 0.202 61 D C 2.071 178.363 176.300 -0.013 0.000 0.974 61 D CA 0.836 54.830 54.000 -0.010 0.000 0.841 61 D CB -0.340 40.458 40.800 -0.004 0.000 0.953 61 D HN 0.510 nan 8.370 nan 0.000 0.478 62 R N 0.147 120.640 120.500 -0.011 0.000 2.066 62 R HA -0.105 4.228 4.340 -0.011 0.000 0.232 62 R C 2.187 178.478 176.300 -0.015 0.000 1.131 62 R CA 0.739 56.832 56.100 -0.012 0.000 0.955 62 R CB -0.342 29.952 30.300 -0.010 0.000 0.851 62 R HN 0.108 nan 8.270 nan 0.000 0.432 63 L N 1.097 122.308 121.223 -0.020 0.000 2.017 63 L HA -0.128 4.206 4.340 -0.011 0.000 0.208 63 L C 1.948 178.806 176.870 -0.020 0.000 1.073 63 L CA 1.710 56.536 54.840 -0.023 0.000 0.745 63 L CB -0.500 41.538 42.059 -0.036 0.000 0.894 63 L HN 0.257 nan 8.230 nan 0.000 0.432 64 L N -0.573 120.637 121.223 -0.022 0.000 2.079 64 L HA -0.144 4.190 4.340 -0.011 0.000 0.210 64 L C 2.510 179.374 176.870 -0.010 0.000 1.081 64 L CA 1.260 56.089 54.840 -0.018 0.000 0.752 64 L CB -1.374 40.669 42.059 -0.025 0.000 0.896 64 L HN 0.495 nan 8.230 nan 0.000 0.433 65 G N -0.305 108.487 108.800 -0.014 0.000 2.408 65 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.217 65 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.217 65 G C 1.356 176.249 174.900 -0.012 0.000 1.150 65 G CA 0.481 45.573 45.100 -0.014 0.000 0.776 65 G HN 0.330 nan 8.290 nan 0.000 0.542 66 N N 0.338 119.032 118.700 -0.009 0.000 2.396 66 N HA 0.032 4.766 4.740 -0.011 0.000 0.180 66 N C 1.920 177.428 175.510 -0.003 0.000 1.028 66 N CA 0.442 53.486 53.050 -0.010 0.000 0.893 66 N CB -0.017 38.465 38.487 -0.009 0.000 0.967 66 N HN 0.309 nan 8.380 nan 0.000 0.440 67 L N 0.374 121.608 121.223 0.019 0.000 2.567 67 L HA 0.138 4.471 4.340 -0.011 0.000 0.225 67 L C 2.193 179.106 176.870 0.071 0.000 1.119 67 L CA 0.109 54.998 54.840 0.081 0.000 0.871 67 L CB -0.021 42.111 42.059 0.120 0.000 1.036 67 L HN 0.048 nan 8.230 nan 0.000 0.459 68 K N 1.196 121.606 120.400 0.015 0.000 2.103 68 K HA -0.266 4.048 4.320 -0.011 0.000 0.207 68 K C 2.156 178.725 176.600 -0.052 0.000 1.048 68 K CA 1.529 57.811 56.287 -0.009 0.000 0.930 68 K CB 0.169 32.656 32.500 -0.021 0.000 0.716 68 K HN -0.034 nan 8.250 nan 0.000 0.444 69 K N 1.420 121.777 120.400 -0.072 0.000 2.009 69 K HA -0.205 4.109 4.320 -0.011 0.000 0.210 69 K C 1.883 178.372 176.600 -0.185 0.000 1.049 69 K CA 2.189 58.410 56.287 -0.110 0.000 0.929 69 K CB -0.150 32.290 32.500 -0.100 0.000 0.714 69 K HN 0.329 nan 8.250 nan 0.000 0.440 70 E N -1.850 118.187 120.200 -0.273 0.000 2.190 70 E HA -0.053 4.290 4.350 -0.011 0.000 0.191 70 E C -0.296 175.893 176.600 -0.685 0.000 0.978 70 E CA 0.349 56.425 56.400 -0.539 0.000 0.839 70 E CB 0.244 29.491 29.700 -0.755 0.000 0.787 70 E HN 0.317 nan 8.360 nan 0.000 0.473 71 Y N 0.430 120.670 120.300 -0.100 0.000 2.638 71 Y HA 0.285 4.844 4.550 0.015 0.000 0.367 71 Y C -1.984 173.868 175.900 -0.081 0.000 1.001 71 Y CA -2.431 55.613 58.100 -0.092 0.000 1.133 71 Y CB 1.233 39.651 38.460 -0.071 0.000 1.199 71 Y HN 0.106 nan 8.280 nan 0.000 0.642 72 P HA -0.136 nan 4.420 nan 0.000 0.222 72 P C -0.403 176.893 177.300 -0.006 0.000 1.147 72 P CA 1.048 64.136 63.100 -0.019 0.000 0.790 72 P CB 0.473 32.138 31.700 -0.058 0.000 0.780 73 N N 1.697 120.405 118.700 0.014 0.000 2.406 73 N HA 0.162 4.896 4.740 -0.011 0.000 0.251 73 N C 0.088 175.600 175.510 0.004 0.000 1.069 73 N CA 0.178 53.233 53.050 0.010 0.000 0.947 73 N CB 0.945 39.453 38.487 0.035 0.000 1.111 73 N HN 0.330 nan 8.380 nan 0.000 0.497 74 Q N 0.195 119.975 119.800 -0.034 0.000 2.389 74 Q HA 0.379 4.713 4.340 -0.011 0.000 0.277 74 Q C -0.151 175.776 176.000 -0.121 0.000 1.082 74 Q CA -0.940 54.829 55.803 -0.057 0.000 0.810 74 Q CB 2.186 30.895 28.738 -0.049 0.000 1.374 74 Q HN 0.565 nan 8.270 nan 0.000 0.422 75 T N -1.938 112.532 114.554 -0.140 0.000 2.912 75 T HA 0.785 5.128 4.350 -0.011 0.000 0.280 75 T C 0.281 174.806 174.700 -0.292 0.000 0.989 75 T CA -0.490 61.435 62.100 -0.292 0.000 0.995 75 T CB 1.235 69.984 68.868 -0.199 0.000 1.077 75 T HN 0.647 nan 8.240 nan 0.000 0.531 76 A N 0.807 123.306 122.820 -0.535 0.000 2.267 76 A HA 0.612 4.926 4.320 -0.011 0.000 0.271 76 A C 0.154 177.781 177.584 0.072 0.000 1.131 76 A CA -0.789 51.093 52.037 -0.257 0.000 0.818 76 A CB 0.011 18.787 19.000 -0.373 0.000 1.118 76 A HN 0.836 nan 8.150 nan 0.000 0.501 77 V N 1.198 121.212 119.914 0.166 0.000 2.461 77 V HA 0.190 4.303 4.120 -0.011 0.000 0.275 77 V C 0.344 176.636 176.094 0.330 0.000 1.047 77 V CA -0.405 62.018 62.300 0.204 0.000 0.955 77 V CB 0.742 32.629 31.823 0.107 0.000 0.988 77 V HN 0.780 nan 8.190 nan 0.000 0.471 78 L N 5.773 127.161 121.223 0.276 0.000 2.653 78 L HA 0.319 4.653 4.340 -0.011 0.000 0.288 78 L C 1.291 178.216 176.870 0.091 0.000 1.243 78 L CA 1.893 56.787 54.840 0.090 0.000 0.906 78 L CB -0.156 41.881 42.059 -0.036 0.000 1.154 78 L HN 1.041 nan 8.230 nan 0.000 0.498 79 G N 3.478 112.320 108.800 0.070 0.000 2.168 79 G HA2 -0.392 3.562 3.960 -0.011 0.000 0.263 79 G HA3 -0.392 3.562 3.960 -0.011 0.000 0.263 79 G C 1.213 176.276 174.900 0.272 0.000 0.977 79 G CA 0.771 46.000 45.100 0.214 0.000 0.659 79 G HN 0.860 nan 8.290 nan 0.000 0.533 80 R N 0.328 120.989 120.500 0.269 0.000 2.189 80 R HA 0.360 4.693 4.340 -0.011 0.000 0.203 80 R C 1.196 177.647 176.300 0.252 0.000 1.012 80 R CA 1.547 57.780 56.100 0.222 0.000 1.015 80 R CB 0.155 30.562 30.300 0.179 0.000 0.938 80 R HN 0.802 nan 8.270 nan 0.000 0.472 81 S N -1.782 114.099 115.700 0.301 0.000 2.643 81 S HA 0.285 4.748 4.470 -0.011 0.000 0.270 81 S C -0.444 174.190 174.600 0.057 0.000 1.166 81 S CA -0.439 57.897 58.200 0.227 0.000 0.815 81 S CB 1.695 64.996 63.200 0.167 0.000 1.139 81 S HN 0.073 nan 8.310 nan 0.000 0.472 82 S N -1.083 114.592 115.700 -0.041 0.000 2.949 82 S HA 0.555 5.019 4.470 -0.011 0.000 0.246 82 S C 0.554 175.134 174.600 -0.034 0.000 0.899 82 S CA -0.264 57.800 58.200 -0.228 0.000 1.091 82 S CB -0.098 62.704 63.200 -0.663 0.000 1.199 82 S HN 1.275 nan 8.310 nan 0.000 0.507 83 G N 1.949 110.786 108.800 0.062 0.000 2.574 83 G HA2 0.439 4.393 3.960 -0.011 0.000 0.248 83 G HA3 0.439 4.393 3.960 -0.011 0.000 0.248 83 G C 0.926 175.859 174.900 0.054 0.000 1.422 83 G CA -0.032 45.092 45.100 0.039 0.000 1.051 83 G HN 0.692 nan 8.290 nan 0.000 0.560 84 S N -0.222 115.490 115.700 0.019 0.000 2.595 84 S HA -0.083 4.380 4.470 -0.011 0.000 0.235 84 S C 1.654 176.238 174.600 -0.026 0.000 0.974 84 S CA 1.414 59.621 58.200 0.012 0.000 0.942 84 S CB -0.167 63.033 63.200 0.000 0.000 0.766 84 S HN 0.696 nan 8.310 nan 0.000 0.536 85 E N 0.226 120.375 120.200 -0.086 0.000 2.418 85 E HA -0.083 4.261 4.350 -0.011 0.000 0.197 85 E C -0.488 175.862 176.600 -0.416 0.000 1.026 85 E CA 0.178 56.420 56.400 -0.262 0.000 0.862 85 E CB -0.302 29.188 29.700 -0.350 0.000 0.799 85 E HN 0.810 nan 8.360 nan 0.000 0.518 86 W N 1.094 122.370 121.300 -0.040 0.000 2.656 86 W HA 0.285 4.929 4.660 -0.027 0.000 0.327 86 W C 0.587 177.094 176.519 -0.020 0.000 1.041 86 W CA -0.979 56.344 57.345 -0.037 0.000 1.229 86 W CB 1.642 31.052 29.460 -0.083 0.000 1.397 86 W HN -0.248 nan 8.180 nan 0.000 0.479 87 D N 1.518 122.082 120.400 0.273 0.000 2.178 87 D HA -0.073 4.561 4.640 -0.011 0.000 0.201 87 D C 0.179 176.569 176.300 0.150 0.000 0.980 87 D CA 1.500 55.605 54.000 0.175 0.000 0.842 87 D CB 0.381 41.289 40.800 0.180 0.000 0.948 87 D HN 0.291 nan 8.370 nan 0.000 0.472 88 K N -1.025 119.477 120.400 0.169 0.000 2.546 88 K HA 0.342 4.655 4.320 -0.011 0.000 0.264 88 K C -1.254 175.315 176.600 -0.051 0.000 0.937 88 K CA -0.446 55.879 56.287 0.064 0.000 0.833 88 K CB 2.627 35.172 32.500 0.075 0.000 1.378 88 K HN -0.296 nan 8.250 nan 0.000 0.432 89 T N 3.063 117.522 114.554 -0.159 0.000 2.842 89 T HA 0.428 4.771 4.350 -0.011 0.000 0.308 89 T C -0.370 174.146 174.700 -0.305 0.000 1.041 89 T CA -0.553 61.332 62.100 -0.357 0.000 0.964 89 T CB 0.152 68.743 68.868 -0.462 0.000 0.972 89 T HN 0.243 nan 8.240 nan 0.000 0.460 90 L N 2.224 123.222 121.223 -0.376 0.000 2.358 90 L HA 0.846 5.180 4.340 -0.011 0.000 0.268 90 L C 1.153 177.610 176.870 -0.688 0.000 1.032 90 L CA -0.737 53.843 54.840 -0.433 0.000 0.805 90 L CB 1.030 42.883 42.059 -0.344 0.000 1.253 90 L HN 0.847 nan 8.230 nan 0.000 0.452 91 G N 0.792 109.154 108.800 -0.730 0.000 2.693 91 G HA2 -0.307 3.647 3.960 -0.011 0.000 0.226 91 G HA3 -0.307 3.647 3.960 -0.011 0.000 0.226 91 G C -0.049 174.666 174.900 -0.307 0.000 1.354 91 G CA 0.077 44.763 45.100 -0.691 0.000 0.873 91 G HN 0.880 nan 8.290 nan 0.000 0.562 92 N N 0.159 118.732 118.700 -0.213 0.000 2.906 92 N HA 0.119 4.852 4.740 -0.011 0.000 0.282 92 N C 0.254 175.708 175.510 -0.093 0.000 1.293 92 N CA -0.199 52.786 53.050 -0.108 0.000 1.059 92 N CB -0.291 38.159 38.487 -0.062 0.000 1.388 92 N HN 0.542 nan 8.380 nan 0.000 0.533 93 Y N 1.072 121.253 120.300 -0.198 0.000 2.526 93 Y HA 0.048 4.588 4.550 -0.015 0.000 0.330 93 Y C -0.173 175.660 175.900 -0.112 0.000 1.156 93 Y CA 0.339 58.335 58.100 -0.173 0.000 1.419 93 Y CB 0.734 39.072 38.460 -0.204 0.000 1.250 93 Y HN -0.025 nan 8.280 nan 0.000 0.540 94 S N 3.256 118.428 115.700 -0.880 0.000 2.557 94 S HA 0.307 4.771 4.470 -0.011 0.000 0.291 94 S C 0.281 174.408 174.600 -0.790 0.000 1.116 94 S CA -0.214 57.623 58.200 -0.604 0.000 0.992 94 S CB 0.912 63.927 63.200 -0.309 0.000 1.028 94 S HN 0.836 nan 8.310 nan 0.000 0.484 95 S N 2.498 117.944 115.700 -0.423 0.000 2.603 95 S HA 0.006 4.469 4.470 -0.011 0.000 0.220 95 S C 1.237 175.755 174.600 -0.136 0.000 0.967 95 S CA 0.633 58.707 58.200 -0.210 0.000 0.920 95 S CB -0.287 62.923 63.200 0.017 0.000 0.773 95 S HN 0.884 nan 8.310 nan 0.000 0.529 96 S N 1.250 116.859 115.700 -0.151 0.000 2.557 96 S HA 0.153 4.616 4.470 -0.011 0.000 0.223 96 S C 0.667 175.207 174.600 -0.100 0.000 0.969 96 S CA -0.126 58.017 58.200 -0.096 0.000 0.927 96 S CB -0.722 62.434 63.200 -0.073 0.000 0.806 96 S HN 0.600 nan 8.310 nan 0.000 0.489 97 T N 0.393 114.864 114.554 -0.139 0.000 2.919 97 T HA 0.359 4.703 4.350 -0.011 0.000 0.302 97 T C -1.776 172.876 174.700 -0.078 0.000 1.031 97 T CA -1.163 60.868 62.100 -0.114 0.000 1.127 97 T CB 0.679 69.462 68.868 -0.142 0.000 0.952 97 T HN -0.065 nan 8.240 nan 0.000 0.540 98 P HA 0.042 nan 4.420 nan 0.000 0.218 98 P C 0.258 177.531 177.300 -0.044 0.000 1.149 98 P CA 1.088 64.158 63.100 -0.051 0.000 0.817 98 P CB 0.214 31.882 31.700 -0.054 0.000 0.785 99 E N -0.789 119.380 120.200 -0.053 0.000 2.416 99 E HA 0.282 4.626 4.350 -0.011 0.000 0.273 99 E C -1.198 175.420 176.600 0.029 0.000 0.935 99 E CA -1.079 55.303 56.400 -0.029 0.000 0.784 99 E CB 0.925 30.542 29.700 -0.137 0.000 1.301 99 E HN -0.130 nan 8.360 nan 0.000 0.454 100 D N 0.115 120.597 120.400 0.136 0.000 2.451 100 D HA 0.339 4.972 4.640 -0.011 0.000 0.259 100 D C 1.073 177.542 176.300 0.281 0.000 1.201 100 D CA -0.251 53.854 54.000 0.174 0.000 1.028 100 D CB 0.484 41.395 40.800 0.185 0.000 1.095 100 D HN 0.474 nan 8.370 nan 0.000 0.539 101 G N -2.164 106.755 108.800 0.198 0.000 2.650 101 G HA2 0.260 4.213 3.960 -0.011 0.000 0.214 101 G HA3 0.260 4.213 3.960 -0.011 0.000 0.214 101 G C 1.243 176.249 174.900 0.177 0.000 1.136 101 G CA 0.079 45.298 45.100 0.200 0.000 0.789 101 G HN 1.214 nan 8.290 nan 0.000 0.536 102 G N -1.322 107.500 108.800 0.037 0.000 2.168 102 G HA2 -0.224 3.729 3.960 -0.011 0.000 0.257 102 G HA3 -0.224 3.729 3.960 -0.011 0.000 0.257 102 G C 0.120 174.876 174.900 -0.241 0.000 0.997 102 G CA 0.406 45.275 45.100 -0.385 0.000 0.708 102 G HN 0.805 nan 8.290 nan 0.000 0.520 103 V N 0.018 119.894 119.914 -0.063 0.000 2.513 103 V HA 0.917 5.030 4.120 -0.011 0.000 0.299 103 V C 0.429 176.549 176.094 0.044 0.000 1.035 103 V CA -0.007 62.283 62.300 -0.017 0.000 0.889 103 V CB 1.599 33.441 31.823 0.031 0.000 0.988 103 V HN 1.419 nan 8.190 nan 0.000 0.440 104 A N 5.086 127.922 122.820 0.026 0.000 2.606 104 A HA 0.934 5.247 4.320 -0.011 0.000 0.293 104 A C -1.409 176.187 177.584 0.020 0.000 1.082 104 A CA -0.517 51.551 52.037 0.051 0.000 0.685 104 A CB 1.622 20.629 19.000 0.011 0.000 1.284 104 A HN 0.682 nan 8.150 nan 0.000 0.408 105 I N 1.108 121.690 120.570 0.020 0.000 2.582 105 I HA 0.588 4.752 4.170 -0.011 0.000 0.292 105 I C -0.590 175.504 176.117 -0.038 0.000 1.066 105 I CA -1.058 60.236 61.300 -0.010 0.000 1.053 105 I CB 2.215 40.227 38.000 0.021 0.000 1.241 105 I HN 0.677 nan 8.210 nan 0.000 0.421 106 V N 1.875 121.741 119.914 -0.080 0.000 3.001 106 V HA 0.910 5.023 4.120 -0.011 0.000 0.314 106 V C -0.607 175.449 176.094 -0.064 0.000 1.099 106 V CA -0.415 61.845 62.300 -0.068 0.000 0.989 106 V CB 1.909 33.678 31.823 -0.091 0.000 1.040 106 V HN 0.776 nan 8.190 nan 0.000 0.434 107 S N 0.869 116.612 115.700 0.071 0.000 2.565 107 S HA 0.467 4.931 4.470 -0.011 0.000 0.269 107 S C 0.125 174.863 174.600 0.229 0.000 1.153 107 S CA -0.138 58.169 58.200 0.177 0.000 0.835 107 S CB 2.115 65.415 63.200 0.166 0.000 1.122 107 S HN 1.170 nan 8.310 nan 0.000 0.462 108 K N 0.559 121.067 120.400 0.179 0.000 2.426 108 K HA 0.189 4.503 4.320 -0.011 0.000 0.193 108 K C -0.450 175.884 176.600 -0.443 0.000 1.028 108 K CA -0.225 55.938 56.287 -0.208 0.000 1.047 108 K CB 0.105 32.350 32.500 -0.425 0.000 0.821 108 K HN 0.474 nan 8.250 nan 0.000 0.513 109 W N 1.843 123.171 121.300 0.046 0.000 2.647 109 W HA 0.382 5.030 4.660 -0.019 0.000 0.353 109 W C -2.499 174.029 176.519 0.015 0.000 1.080 109 W CA -2.934 54.421 57.345 0.017 0.000 1.208 109 W CB 0.543 30.008 29.460 0.009 0.000 1.396 109 W HN -0.247 nan 8.180 nan 0.000 0.573 110 P HA 0.028 nan 4.420 nan 0.000 0.265 110 P C -0.455 176.937 177.300 0.154 0.000 1.193 110 P CA 0.491 63.686 63.100 0.159 0.000 0.765 110 P CB 0.436 32.225 31.700 0.148 0.000 0.823 111 I N 2.387 123.017 120.570 0.100 0.000 2.330 111 I HA 0.245 4.408 4.170 -0.011 0.000 0.289 111 I C 1.222 177.384 176.117 0.075 0.000 1.001 111 I CA -0.388 60.956 61.300 0.074 0.000 1.193 111 I CB 1.593 39.610 38.000 0.029 0.000 1.345 111 I HN 0.380 nan 8.210 nan 0.000 0.461 112 A N 5.126 128.004 122.820 0.097 0.000 2.021 112 A HA 0.053 4.367 4.320 -0.011 0.000 0.216 112 A C 0.762 178.380 177.584 0.057 0.000 1.163 112 A CA 0.923 53.015 52.037 0.092 0.000 0.676 112 A CB 0.091 19.158 19.000 0.112 0.000 0.818 112 A HN 0.776 nan 8.150 nan 0.000 0.453 113 E N -0.611 119.622 120.200 0.056 0.000 2.352 113 E HA 0.474 4.817 4.350 -0.011 0.000 0.280 113 E C -1.773 174.906 176.600 0.132 0.000 0.930 113 E CA -0.639 55.833 56.400 0.120 0.000 0.765 113 E CB 1.116 30.943 29.700 0.211 0.000 1.219 113 E HN 0.182 nan 8.360 nan 0.000 0.434 114 K N 4.210 124.730 120.400 0.200 0.000 2.502 114 K HA 0.539 4.853 4.320 -0.011 0.000 0.254 114 K C -0.911 176.006 176.600 0.528 0.000 0.947 114 K CA -0.439 56.017 56.287 0.281 0.000 0.834 114 K CB 1.545 34.091 32.500 0.077 0.000 1.112 114 K HN 0.389 nan 8.250 nan 0.000 0.427 115 I N 2.785 123.707 120.570 0.587 0.000 2.582 115 I HA 0.194 4.358 4.170 -0.011 0.000 0.292 115 I C -0.542 175.547 176.117 -0.046 0.000 1.066 115 I CA -0.912 60.611 61.300 0.372 0.000 1.053 115 I CB 2.396 40.621 38.000 0.377 0.000 1.241 115 I HN 0.594 nan 8.210 nan 0.000 0.421 116 Q N 5.548 124.978 119.800 -0.616 0.000 2.345 116 Q HA 0.575 4.909 4.340 -0.011 0.000 0.268 116 Q C -1.829 173.712 176.000 -0.765 0.000 1.054 116 Q CA -0.826 54.371 55.803 -1.010 0.000 0.835 116 Q CB 2.896 30.530 28.738 -1.840 0.000 1.339 116 Q HN 0.654 nan 8.270 nan 0.000 0.447 117 Y N 1.179 120.833 120.300 -1.077 0.000 2.396 117 Y HA 0.478 5.022 4.550 -0.011 0.000 0.332 117 Y C -1.716 173.639 175.900 -0.908 0.000 1.034 117 Y CA -1.016 56.436 58.100 -1.081 0.000 1.057 117 Y CB 1.952 39.281 38.460 -1.885 0.000 1.220 117 Y HN 0.590 nan 8.280 nan 0.000 0.440 118 V N 7.229 126.827 119.914 -0.527 0.000 2.394 118 V HA 0.271 4.385 4.120 -0.011 0.000 0.282 118 V C -0.103 175.914 176.094 -0.128 0.000 1.031 118 V CA -0.618 61.481 62.300 -0.335 0.000 0.881 118 V CB 0.829 32.531 31.823 -0.202 0.000 0.982 118 V HN 0.678 nan 8.190 nan 0.000 0.451 119 F N 2.508 122.510 119.950 0.087 0.000 2.602 119 F HA 0.118 4.629 4.527 -0.026 0.000 0.367 119 F C 1.653 177.486 175.800 0.056 0.000 1.126 119 F CA 0.252 58.338 58.000 0.143 0.000 1.321 119 F CB 0.719 39.783 39.000 0.106 0.000 1.094 119 F HN 0.642 nan 8.300 nan 0.000 0.594 120 A N 3.627 126.627 122.820 0.301 0.000 1.929 120 A HA -0.006 4.308 4.320 -0.011 0.000 0.216 120 A C 0.672 178.314 177.584 0.096 0.000 1.176 120 A CA 0.980 53.100 52.037 0.139 0.000 0.628 120 A CB -0.092 18.982 19.000 0.122 0.000 0.816 120 A HN 0.712 nan 8.150 nan 0.000 0.444 121 K N -1.978 118.480 120.400 0.097 0.000 2.350 121 K HA 0.614 4.928 4.320 -0.011 0.000 0.241 121 K C -0.575 176.046 176.600 0.036 0.000 0.994 121 K CA -0.204 56.109 56.287 0.042 0.000 0.839 121 K CB 2.189 34.694 32.500 0.009 0.000 1.244 121 K HN 0.307 nan 8.250 nan 0.000 0.443 122 G N 0.467 109.275 108.800 0.014 0.000 2.503 122 G HA2 0.261 4.215 3.960 -0.011 0.000 0.305 122 G HA3 0.261 4.215 3.960 -0.011 0.000 0.305 122 G C -0.534 174.364 174.900 -0.003 0.000 1.575 122 G CA -0.805 44.299 45.100 0.007 0.000 0.890 122 G HN 0.665 nan 8.290 nan 0.000 0.612 128 L N 0.311 121.504 121.223 -0.049 0.000 1.965 128 L HA -0.021 4.312 4.340 -0.011 0.000 0.226 128 L C 0.479 177.303 176.870 -0.077 0.000 1.083 128 L CA 1.704 56.508 54.840 -0.061 0.000 0.790 128 L CB -0.964 41.061 42.059 -0.058 0.000 0.898 128 L HN 0.098 nan 8.230 nan 0.000 0.439 129 S N -0.852 114.809 115.700 -0.065 0.000 2.526 129 S HA 0.330 4.794 4.470 -0.011 0.000 0.293 129 S C -0.059 174.531 174.600 -0.015 0.000 1.092 129 S CA -0.763 57.410 58.200 -0.045 0.000 0.980 129 S CB 1.439 64.608 63.200 -0.052 0.000 1.048 129 S HN 0.157 nan 8.310 nan 0.000 0.483 130 N N 2.680 121.370 118.700 -0.017 0.000 3.127 130 N HA 0.046 4.779 4.740 -0.011 0.000 0.317 130 N C -0.195 175.298 175.510 -0.029 0.000 1.242 130 N CA 0.274 53.295 53.050 -0.048 0.000 1.203 130 N CB -0.080 38.361 38.487 -0.076 0.000 1.462 130 N HN 0.453 nan 8.380 nan 0.000 0.546 131 K N -0.046 120.363 120.400 0.015 0.000 2.414 131 K HA 0.295 4.608 4.320 -0.011 0.000 0.272 131 K C 0.893 177.356 176.600 -0.228 0.000 0.993 131 K CA 0.087 56.388 56.287 0.025 0.000 0.964 131 K CB 0.751 33.349 32.500 0.163 0.000 0.925 131 K HN 0.435 nan 8.250 nan 0.000 0.487 132 G N 1.328 109.793 108.800 -0.559 0.000 2.566 132 G HA2 0.268 4.222 3.960 -0.011 0.000 0.138 132 G HA3 0.268 4.222 3.960 -0.011 0.000 0.138 132 G C -1.775 172.675 174.900 -0.750 0.000 1.133 132 G CA -0.624 43.568 45.100 -1.513 0.000 1.037 132 G HN 0.557 nan 8.290 nan 0.000 0.491 133 F N -1.157 118.443 119.950 -0.583 0.000 2.664 133 F HA 0.883 5.393 4.527 -0.028 0.000 0.317 133 F C -1.038 174.630 175.800 -0.220 0.000 1.108 133 F CA -1.567 56.261 58.000 -0.286 0.000 0.957 133 F CB 1.781 40.652 39.000 -0.215 0.000 1.365 133 F HN 0.456 nan 8.300 nan 0.000 0.475 134 V N 2.213 122.237 119.914 0.183 0.000 2.487 134 V HA 0.347 4.460 4.120 -0.011 0.000 0.298 134 V C -1.446 174.849 176.094 0.334 0.000 1.028 134 V CA -0.724 61.672 62.300 0.159 0.000 0.860 134 V CB 1.404 33.356 31.823 0.214 0.000 0.991 134 V HN 0.833 nan 8.190 nan 0.000 0.427 135 Y N 4.395 124.832 120.300 0.228 0.000 2.360 135 Y HA 0.736 5.278 4.550 -0.013 0.000 0.337 135 Y C 0.241 176.302 175.900 0.269 0.000 1.039 135 Y CA -0.379 57.887 58.100 0.276 0.000 1.109 135 Y CB 1.861 40.532 38.460 0.351 0.000 1.201 135 Y HN 0.746 nan 8.280 nan 0.000 0.458 136 T N 3.643 117.814 114.554 -0.639 0.000 2.912 136 T HA 0.392 4.736 4.350 -0.011 0.000 0.299 136 T C -1.380 172.898 174.700 -0.703 0.000 1.052 136 T CA -1.190 60.610 62.100 -0.501 0.000 0.996 136 T CB 1.708 70.483 68.868 -0.154 0.000 1.070 136 T HN 0.721 nan 8.240 nan 0.000 0.465 137 K N 3.172 123.320 120.400 -0.420 0.000 2.339 137 K HA 0.636 4.949 4.320 -0.011 0.000 0.264 137 K C -1.203 175.337 176.600 -0.100 0.000 0.986 137 K CA -0.883 55.232 56.287 -0.287 0.000 0.866 137 K CB 0.679 33.106 32.500 -0.121 0.000 1.103 137 K HN 0.691 nan 8.250 nan 0.000 0.441 138 I N 3.352 123.883 120.570 -0.065 0.000 2.509 138 I HA 0.252 4.415 4.170 -0.011 0.000 0.293 138 I C -0.579 175.598 176.117 0.099 0.000 1.020 138 I CA -1.176 60.158 61.300 0.056 0.000 1.088 138 I CB 1.963 39.981 38.000 0.030 0.000 1.267 138 I HN 0.388 nan 8.210 nan 0.000 0.430 139 K N 6.375 126.837 120.400 0.103 0.000 2.268 139 K HA 0.243 4.557 4.320 -0.011 0.000 0.276 139 K C -0.651 175.800 176.600 -0.250 0.000 1.080 139 K CA -0.260 55.947 56.287 -0.133 0.000 0.910 139 K CB 0.445 32.852 32.500 -0.155 0.000 1.163 139 K HN 0.410 nan 8.250 nan 0.000 0.465 140 K N 4.556 124.668 120.400 -0.479 0.000 2.425 140 K HA 0.212 4.526 4.320 -0.011 0.000 0.259 140 K C -0.823 175.272 176.600 -0.841 0.000 0.978 140 K CA -0.331 55.305 56.287 -1.085 0.000 0.883 140 K CB 0.470 32.251 32.500 -1.199 0.000 1.110 140 K HN 0.693 nan 8.250 nan 0.000 0.436 141 N N 4.002 122.228 118.700 -0.790 0.000 2.688 141 N HA -0.233 4.501 4.740 -0.011 0.000 0.258 141 N C -0.238 175.112 175.510 -0.266 0.000 1.016 141 N CA 1.673 54.499 53.050 -0.373 0.000 0.747 141 N CB -0.902 37.389 38.487 -0.326 0.000 0.895 141 N HN 1.067 nan 8.380 nan 0.000 0.543 142 D N -1.860 118.383 120.400 -0.262 0.000 2.978 142 D HA -0.243 4.390 4.640 -0.011 0.000 0.205 142 D C 0.056 176.170 176.300 -0.310 0.000 1.093 142 D CA 1.820 55.666 54.000 -0.257 0.000 1.006 142 D CB -0.352 40.359 40.800 -0.150 0.000 1.116 142 D HN 0.727 nan 8.370 nan 0.000 0.419 143 R N 0.086 120.395 120.500 -0.317 0.000 2.407 143 R HA 0.513 4.847 4.340 -0.011 0.000 0.303 143 R C -0.679 175.443 176.300 -0.296 0.000 0.981 143 R CA -0.571 55.389 56.100 -0.233 0.000 0.905 143 R CB 0.401 30.626 30.300 -0.126 0.000 1.099 143 R HN -0.011 nan 8.270 nan 0.000 0.459 144 F N 4.759 124.675 119.950 -0.056 0.000 2.411 144 F HA 0.233 4.752 4.527 -0.014 0.000 0.355 144 F C 0.416 176.117 175.800 -0.166 0.000 1.117 144 F CA -0.632 57.291 58.000 -0.128 0.000 1.139 144 F CB 1.642 40.582 39.000 -0.099 0.000 1.120 144 F HN 0.232 nan 8.300 nan 0.000 0.493 145 V N 0.897 120.782 119.914 -0.049 0.000 2.881 145 V HA 0.569 4.683 4.120 -0.011 0.000 0.316 145 V C -0.729 175.194 176.094 -0.285 0.000 1.070 145 V CA -0.767 61.511 62.300 -0.037 0.000 0.976 145 V CB 1.880 33.712 31.823 0.016 0.000 1.038 145 V HN 0.646 nan 8.190 nan 0.000 0.446 146 H N 1.704 120.829 119.070 0.092 0.000 2.547 146 H HA 0.713 5.261 4.556 -0.015 0.000 0.342 146 H C -1.294 174.053 175.328 0.032 0.000 1.048 146 H CA -0.496 55.577 56.048 0.041 0.000 1.204 146 H CB 2.207 32.052 29.762 0.139 0.000 1.493 146 H HN 0.604 nan 8.280 nan 0.000 0.511 147 V N 5.706 125.643 119.914 0.039 0.000 2.483 147 V HA 0.300 4.414 4.120 -0.011 0.000 0.297 147 V C 0.161 176.298 176.094 0.073 0.000 1.027 147 V CA -0.560 61.775 62.300 0.058 0.000 0.855 147 V CB 1.879 33.719 31.823 0.027 0.000 0.995 147 V HN 0.607 nan 8.190 nan 0.000 0.424 148 I N 3.912 124.555 120.570 0.122 0.000 2.354 148 I HA 0.652 4.816 4.170 -0.011 0.000 0.292 148 I C 0.746 176.926 176.117 0.104 0.000 0.989 148 I CA -0.230 61.157 61.300 0.145 0.000 1.188 148 I CB 1.855 39.896 38.000 0.070 0.000 1.342 148 I HN 0.720 nan 8.210 nan 0.000 0.457 149 G N 3.243 112.125 108.800 0.136 0.000 2.415 149 G HA2 0.630 4.584 3.960 -0.011 0.000 0.327 149 G HA3 0.630 4.584 3.960 -0.011 0.000 0.327 149 G C -0.817 174.174 174.900 0.151 0.000 1.182 149 G CA -0.222 44.946 45.100 0.113 0.000 0.924 149 G HN 0.499 nan 8.290 nan 0.000 0.470 150 T N -0.780 113.862 114.554 0.146 0.000 2.731 150 T HA 0.613 4.957 4.350 -0.011 0.000 0.300 150 T C -1.778 173.065 174.700 0.239 0.000 1.283 150 T CA -0.661 61.565 62.100 0.211 0.000 1.005 150 T CB 1.575 70.611 68.868 0.281 0.000 1.420 150 T HN 0.727 nan 8.240 nan 0.000 0.503 151 H N 1.671 120.842 119.070 0.168 0.000 3.224 151 H HA 0.494 5.067 4.556 0.030 0.000 0.331 151 H C -1.033 174.433 175.328 0.230 0.000 1.002 151 H CA -0.731 55.396 56.048 0.131 0.000 1.473 151 H CB 0.645 30.445 29.762 0.064 0.000 1.830 151 H HN 0.418 nan 8.280 nan 0.000 0.485 152 L N 2.167 123.581 121.223 0.318 0.000 2.469 152 L HA 0.200 4.534 4.340 -0.011 0.000 0.253 152 L C 0.549 177.426 176.870 0.011 0.000 1.143 152 L CA -0.913 54.014 54.840 0.145 0.000 0.804 152 L CB 0.618 42.707 42.059 0.050 0.000 1.214 152 L HN 0.597 nan 8.230 nan 0.000 0.476 153 Q N 1.439 121.217 119.800 -0.037 0.000 2.304 153 Q HA 0.142 4.476 4.340 -0.011 0.000 0.315 153 Q C -0.452 175.525 176.000 -0.038 0.000 1.075 153 Q CA 0.376 56.149 55.803 -0.051 0.000 0.988 153 Q CB 0.777 29.477 28.738 -0.064 0.000 1.146 153 Q HN 0.571 nan 8.270 nan 0.000 0.383 154 A N 3.914 126.708 122.820 -0.044 0.000 2.304 154 A HA 0.398 4.712 4.320 -0.011 0.000 0.271 154 A C 0.077 177.637 177.584 -0.040 0.000 1.091 154 A CA -0.379 51.636 52.037 -0.037 0.000 0.812 154 A CB 0.370 19.350 19.000 -0.034 0.000 1.056 154 A HN 0.903 nan 8.150 nan 0.000 0.489 164 P HA 0.139 nan 4.420 nan 0.000 0.217 164 P C 1.385 178.665 177.300 -0.033 0.000 1.150 164 P CA 1.794 64.879 63.100 -0.025 0.000 0.832 164 P CB -0.099 31.589 31.700 -0.020 0.000 0.787 165 A N 0.147 122.952 122.820 -0.025 0.000 1.933 165 A HA -0.180 4.134 4.320 -0.011 0.000 0.218 165 A C 2.343 179.902 177.584 -0.042 0.000 1.175 165 A CA 2.205 54.224 52.037 -0.029 0.000 0.628 165 A CB -1.611 17.380 19.000 -0.015 0.000 0.814 165 A HN 0.329 nan 8.150 nan 0.000 0.444 166 S N -0.334 115.344 115.700 -0.036 0.000 2.399 166 S HA -0.113 4.351 4.470 -0.011 0.000 0.231 166 S C 1.718 176.283 174.600 -0.057 0.000 1.022 166 S CA 1.390 59.566 58.200 -0.040 0.000 0.983 166 S CB -0.848 62.335 63.200 -0.028 0.000 0.803 166 S HN 0.240 nan 8.310 nan 0.000 0.480 167 V N 2.359 122.236 119.914 -0.062 0.000 2.307 167 V HA -0.095 4.019 4.120 -0.011 0.000 0.245 167 V C 2.923 178.933 176.094 -0.141 0.000 1.045 167 V CA 1.880 64.127 62.300 -0.087 0.000 1.024 167 V CB -0.759 31.020 31.823 -0.073 0.000 0.651 167 V HN 0.448 nan 8.190 nan 0.000 0.449 168 R N -0.288 120.135 120.500 -0.127 0.000 2.105 168 R HA -0.150 4.183 4.340 -0.011 0.000 0.239 168 R C 2.390 178.588 176.300 -0.170 0.000 1.135 168 R CA 1.891 57.895 56.100 -0.160 0.000 0.967 168 R CB -0.675 29.565 30.300 -0.101 0.000 0.861 168 R HN 0.468 nan 8.270 nan 0.000 0.442 169 T N 0.908 115.388 114.554 -0.123 0.000 2.788 169 T HA -0.123 4.221 4.350 -0.011 0.000 0.268 169 T C 1.581 176.212 174.700 -0.116 0.000 1.044 169 T CA 1.131 63.166 62.100 -0.109 0.000 1.139 169 T CB -0.261 68.562 68.868 -0.074 0.000 0.867 169 T HN 0.282 nan 8.240 nan 0.000 0.454 170 N N 0.990 119.618 118.700 -0.120 0.000 2.188 170 N HA -0.079 4.654 4.740 -0.011 0.000 0.184 170 N C 1.891 177.305 175.510 -0.159 0.000 1.018 170 N CA 1.184 54.172 53.050 -0.103 0.000 0.858 170 N CB -0.017 38.422 38.487 -0.080 0.000 0.989 170 N HN 0.542 nan 8.380 nan 0.000 0.426 171 Q N 0.215 119.822 119.800 -0.322 0.000 2.079 171 Q HA -0.016 4.317 4.340 -0.011 0.000 0.200 171 Q C 2.323 178.125 176.000 -0.329 0.000 0.974 171 Q CA 0.890 56.313 55.803 -0.633 0.000 0.840 171 Q CB -0.031 27.939 28.738 -1.281 0.000 0.898 171 Q HN 0.361 nan 8.270 nan 0.000 0.430 172 L N 0.761 121.842 121.223 -0.237 0.000 2.131 172 L HA -0.202 4.131 4.340 -0.011 0.000 0.210 172 L C 2.426 179.232 176.870 -0.108 0.000 1.092 172 L CA 1.145 55.894 54.840 -0.152 0.000 0.759 172 L CB -0.323 41.645 42.059 -0.151 0.000 0.903 172 L HN 0.163 nan 8.230 nan 0.000 0.435 173 K N -0.021 120.326 120.400 -0.087 0.000 2.057 173 K HA -0.177 4.136 4.320 -0.011 0.000 0.207 173 K C 1.992 178.587 176.600 -0.009 0.000 1.049 173 K CA 1.349 57.610 56.287 -0.044 0.000 0.931 173 K CB -0.024 32.459 32.500 -0.028 0.000 0.714 173 K HN 0.392 nan 8.250 nan 0.000 0.440 174 E N 0.549 120.762 120.200 0.021 0.000 2.110 174 E HA -0.177 4.166 4.350 -0.011 0.000 0.193 174 E C 2.062 178.647 176.600 -0.024 0.000 0.988 174 E CA 0.967 57.419 56.400 0.086 0.000 0.804 174 E CB -0.104 29.745 29.700 0.248 0.000 0.745 174 E HN 0.316 nan 8.360 nan 0.000 0.458 175 I N 1.099 121.608 120.570 -0.102 0.000 2.179 175 I HA -0.276 3.887 4.170 -0.011 0.000 0.242 175 I C 2.849 178.863 176.117 -0.171 0.000 1.088 175 I CA 0.993 62.074 61.300 -0.366 0.000 1.357 175 I CB -0.299 37.464 38.000 -0.396 0.000 1.051 175 I HN 0.114 nan 8.210 nan 0.000 0.409 176 Q N 1.025 120.767 119.800 -0.096 0.000 2.050 176 Q HA -0.241 4.093 4.340 -0.011 0.000 0.202 176 Q C 1.691 177.680 176.000 -0.018 0.000 0.980 176 Q CA 1.912 57.684 55.803 -0.052 0.000 0.840 176 Q CB -0.224 28.488 28.738 -0.044 0.000 0.898 176 Q HN 0.461 nan 8.270 nan 0.000 0.424 177 D N -0.226 120.179 120.400 0.009 0.000 2.149 177 D HA -0.152 4.482 4.640 -0.011 0.000 0.198 177 D C 1.656 177.987 176.300 0.051 0.000 0.990 177 D CA 0.853 54.873 54.000 0.035 0.000 0.839 177 D CB -0.515 40.328 40.800 0.071 0.000 0.948 177 D HN 0.271 nan 8.370 nan 0.000 0.460 178 F N 1.345 121.254 119.950 -0.067 0.000 2.102 178 F HA -0.120 4.404 4.527 -0.005 0.000 0.298 178 F C 2.140 177.877 175.800 -0.105 0.000 1.105 178 F CA 1.106 59.076 58.000 -0.050 0.000 1.239 178 F CB -0.324 38.651 39.000 -0.040 0.000 0.991 178 F HN -0.140 nan 8.300 nan 0.000 0.474 179 I N 0.662 121.126 120.570 -0.177 0.000 2.163 179 I HA -0.352 3.811 4.170 -0.011 0.000 0.243 179 I C 2.595 178.570 176.117 -0.237 0.000 1.085 179 I CA 1.973 63.107 61.300 -0.276 0.000 1.347 179 I CB -0.682 37.258 38.000 -0.100 0.000 1.044 179 I HN 0.168 nan 8.210 nan 0.000 0.408 180 K N 0.941 121.268 120.400 -0.121 0.000 2.057 180 K HA -0.244 4.069 4.320 -0.011 0.000 0.207 180 K C 2.062 178.581 176.600 -0.135 0.000 1.049 180 K CA 1.663 57.900 56.287 -0.083 0.000 0.931 180 K CB -0.154 32.316 32.500 -0.051 0.000 0.714 180 K HN 0.198 nan 8.250 nan 0.000 0.440 181 N N 1.063 119.656 118.700 -0.179 0.000 2.381 181 N HA -0.131 4.603 4.740 -0.011 0.000 0.182 181 N C 1.400 176.752 175.510 -0.264 0.000 1.025 181 N CA 0.919 53.862 53.050 -0.178 0.000 0.888 181 N CB 0.071 38.479 38.487 -0.132 0.000 0.965 181 N HN 0.098 nan 8.380 nan 0.000 0.438 182 K N 1.423 121.561 120.400 -0.437 0.000 2.362 182 K HA 0.008 4.322 4.320 -0.011 0.000 0.200 182 K C 0.069 176.513 176.600 -0.260 0.000 1.046 182 K CA 0.245 56.247 56.287 -0.474 0.000 0.952 182 K CB -0.447 31.589 32.500 -0.772 0.000 0.753 182 K HN 0.286 nan 8.250 nan 0.000 0.466 183 N N 0.272 118.865 118.700 -0.179 0.000 2.738 183 N HA -0.200 4.533 4.740 -0.011 0.000 0.249 183 N C -1.127 174.336 175.510 -0.078 0.000 1.047 183 N CA 0.028 53.017 53.050 -0.102 0.000 0.707 183 N CB -0.957 37.477 38.487 -0.087 0.000 0.937 183 N HN 0.173 nan 8.380 nan 0.000 0.545 184 I N 1.045 121.574 120.570 -0.068 0.000 2.529 184 I HA 0.187 4.351 4.170 -0.011 0.000 0.284 184 I C -1.674 174.480 176.117 0.061 0.000 1.082 184 I CA -1.638 59.606 61.300 -0.093 0.000 1.406 184 I CB 0.596 38.366 38.000 -0.384 0.000 1.405 184 I HN 0.074 nan 8.210 nan 0.000 0.548 185 P HA -0.035 nan 4.420 nan 0.000 0.264 185 P C 0.082 177.438 177.300 0.093 0.000 1.183 185 P CA 0.124 63.258 63.100 0.058 0.000 0.763 185 P CB 0.222 31.971 31.700 0.081 0.000 0.807 186 N N 2.178 120.859 118.700 -0.032 0.000 2.521 186 N HA -0.118 4.615 4.740 -0.011 0.000 0.188 186 N C 0.586 176.055 175.510 -0.069 0.000 1.146 186 N CA -0.091 52.885 53.050 -0.123 0.000 0.893 186 N CB -0.377 37.988 38.487 -0.203 0.000 0.975 186 N HN 0.330 nan 8.380 nan 0.000 0.451 187 N N 0.369 119.047 118.700 -0.038 0.000 2.214 187 N HA 0.063 4.796 4.740 -0.011 0.000 0.214 187 N C -0.849 174.593 175.510 -0.114 0.000 1.132 187 N CA -0.153 52.848 53.050 -0.081 0.000 0.856 187 N CB 0.270 38.732 38.487 -0.042 0.000 1.020 187 N HN 0.332 nan 8.380 nan 0.000 0.509 188 E N 0.122 120.295 120.200 -0.046 0.000 2.227 188 E HA 0.258 4.602 4.350 -0.011 0.000 0.268 188 E C -1.157 175.413 176.600 -0.049 0.000 0.907 188 E CA -0.849 55.560 56.400 0.015 0.000 0.786 188 E CB 1.375 31.232 29.700 0.262 0.000 1.191 188 E HN 0.106 nan 8.360 nan 0.000 0.411 189 Y N 0.587 120.996 120.300 0.182 0.000 2.377 189 Y HA 0.206 4.749 4.550 -0.012 0.000 0.330 189 Y C 0.093 176.090 175.900 0.161 0.000 1.108 189 Y CA -0.334 57.850 58.100 0.140 0.000 1.308 189 Y CB 0.752 39.266 38.460 0.089 0.000 1.216 189 Y HN 0.140 nan 8.280 nan 0.000 0.518 190 V N 6.203 126.230 119.914 0.189 0.000 2.409 190 V HA 0.364 4.477 4.120 -0.011 0.000 0.290 190 V C -0.409 175.751 176.094 0.111 0.000 1.017 190 V CA -0.870 61.480 62.300 0.084 0.000 0.841 190 V CB 0.954 32.628 31.823 -0.247 0.000 1.003 190 V HN 0.571 nan 8.190 nan 0.000 0.426 191 L N 5.687 126.989 121.223 0.131 0.000 2.325 191 L HA 0.707 5.041 4.340 -0.011 0.000 0.278 191 L C -0.954 175.965 176.870 0.081 0.000 1.023 191 L CA -0.735 54.168 54.840 0.105 0.000 0.811 191 L CB 2.058 44.177 42.059 0.100 0.000 1.249 191 L HN 0.422 nan 8.230 nan 0.000 0.431 192 I N 1.460 122.068 120.570 0.063 0.000 2.436 192 I HA 0.754 4.918 4.170 -0.011 0.000 0.289 192 I C 0.305 176.461 176.117 0.066 0.000 1.010 192 I CA -0.012 61.310 61.300 0.037 0.000 1.098 192 I CB 1.937 39.927 38.000 -0.017 0.000 1.266 192 I HN 0.610 nan 8.210 nan 0.000 0.434 193 G N 2.567 111.413 108.800 0.077 0.000 2.690 193 G HA2 0.867 4.821 3.960 -0.011 0.000 0.291 193 G HA3 0.867 4.821 3.960 -0.011 0.000 0.291 193 G C -0.750 174.211 174.900 0.101 0.000 1.403 193 G CA -0.394 44.769 45.100 0.105 0.000 0.864 193 G HN 1.019 nan 8.290 nan 0.000 0.480 194 G N -0.417 108.451 108.800 0.112 0.000 2.357 194 G HA2 0.344 4.298 3.960 -0.011 0.000 0.289 194 G HA3 0.344 4.298 3.960 -0.011 0.000 0.289 194 G C -1.697 173.251 174.900 0.080 0.000 1.302 194 G CA -0.259 44.884 45.100 0.071 0.000 0.936 194 G HN 0.834 nan 8.290 nan 0.000 0.513 195 D N 1.000 121.391 120.400 -0.015 0.000 2.374 195 D HA 0.361 4.994 4.640 -0.011 0.000 0.240 195 D C 1.734 178.129 176.300 0.158 0.000 1.229 195 D CA -0.457 53.532 54.000 -0.019 0.000 0.895 195 D CB 0.485 41.071 40.800 -0.356 0.000 1.046 195 D HN 0.268 nan 8.370 nan 0.000 0.498 196 M N 2.016 121.750 119.600 0.222 0.000 2.506 196 M HA -0.019 4.455 4.480 -0.011 0.000 0.260 196 M C 0.642 177.037 176.300 0.158 0.000 1.104 196 M CA 0.232 55.647 55.300 0.192 0.000 1.112 196 M CB -0.794 31.911 32.600 0.176 0.000 1.401 196 M HN 0.429 nan 8.290 nan 0.000 0.473 197 N N 0.687 119.491 118.700 0.174 0.000 2.741 197 N HA -0.130 4.603 4.740 -0.011 0.000 0.250 197 N C -0.996 174.575 175.510 0.103 0.000 1.115 197 N CA 0.341 53.455 53.050 0.106 0.000 0.724 197 N CB -1.225 37.302 38.487 0.067 0.000 1.090 197 N HN 0.183 nan 8.380 nan 0.000 0.558 198 V N 1.165 121.192 119.914 0.189 0.000 2.384 198 V HA 0.277 4.391 4.120 -0.011 0.000 0.287 198 V C 0.439 176.725 176.094 0.320 0.000 1.020 198 V CA -0.923 61.486 62.300 0.182 0.000 0.850 198 V CB 1.896 33.769 31.823 0.084 0.000 0.987 198 V HN 0.129 nan 8.190 nan 0.000 0.436 199 N N 3.903 122.736 118.700 0.222 0.000 2.422 199 N HA 0.189 4.922 4.740 -0.011 0.000 0.264 199 N C 0.717 176.325 175.510 0.162 0.000 1.063 199 N CA 0.020 53.191 53.050 0.202 0.000 0.959 199 N CB 1.334 39.885 38.487 0.106 0.000 1.087 199 N HN 0.694 nan 8.380 nan 0.000 0.483 200 K N 3.619 124.075 120.400 0.094 0.000 2.314 200 K HA 0.225 4.538 4.320 -0.011 0.000 0.198 200 K C 0.280 176.666 176.600 -0.356 0.000 1.045 200 K CA 0.079 56.131 56.287 -0.392 0.000 0.988 200 K CB 0.170 32.282 32.500 -0.647 0.000 0.783 200 K HN 0.585 nan 8.250 nan 0.000 0.484 201 I N 3.606 124.086 120.570 -0.149 0.000 2.742 201 I HA -0.151 4.013 4.170 -0.011 0.000 0.287 201 I C -0.224 175.836 176.117 -0.094 0.000 1.186 201 I CA 0.366 61.594 61.300 -0.120 0.000 1.417 201 I CB 0.075 38.055 38.000 -0.034 0.000 1.377 201 I HN 0.435 nan 8.210 nan 0.000 0.556 202 N N 4.341 122.977 118.700 -0.108 0.000 2.741 202 N HA -0.222 4.512 4.740 -0.011 0.000 0.250 202 N C 0.374 175.852 175.510 -0.054 0.000 1.115 202 N CA 1.144 54.154 53.050 -0.066 0.000 0.724 202 N CB -0.812 37.656 38.487 -0.032 0.000 1.090 202 N HN 0.811 nan 8.380 nan 0.000 0.558 203 A N -0.718 122.042 122.820 -0.100 0.000 2.390 203 A HA 0.150 4.463 4.320 -0.011 0.000 0.225 203 A C 1.613 179.191 177.584 -0.010 0.000 1.232 203 A CA -0.046 51.970 52.037 -0.035 0.000 0.964 203 A CB 0.359 19.361 19.000 0.002 0.000 1.064 203 A HN 0.227 nan 8.150 nan 0.000 0.525 204 E N 0.914 121.024 120.200 -0.150 0.000 2.331 204 E HA -0.114 4.229 4.350 -0.011 0.000 0.199 204 E C -0.104 176.538 176.600 0.070 0.000 1.008 204 E CA 0.602 56.978 56.400 -0.040 0.000 0.843 204 E CB -0.002 29.617 29.700 -0.135 0.000 0.761 204 E HN 0.451 nan 8.360 nan 0.000 0.507 205 N N 1.096 119.817 118.700 0.036 0.000 2.535 205 N HA 0.044 4.777 4.740 -0.011 0.000 0.294 205 N C -0.805 174.733 175.510 0.046 0.000 1.408 205 N CA 0.027 53.101 53.050 0.039 0.000 0.927 205 N CB 0.458 38.953 38.487 0.015 0.000 1.276 205 N HN -0.019 nan 8.380 nan 0.000 0.505 206 N N 0.834 119.579 118.700 0.074 0.000 2.653 206 N HA 0.075 4.808 4.740 -0.011 0.000 0.261 206 N C 0.045 175.605 175.510 0.084 0.000 1.216 206 N CA -0.183 52.907 53.050 0.066 0.000 0.784 206 N CB 0.628 39.151 38.487 0.060 0.000 1.327 206 N HN -0.094 nan 8.380 nan 0.000 0.539 207 N N 1.504 120.241 118.700 0.062 0.000 2.513 207 N HA -0.083 4.651 4.740 -0.011 0.000 0.187 207 N C 0.299 175.838 175.510 0.048 0.000 1.056 207 N CA 1.241 54.323 53.050 0.054 0.000 0.907 207 N CB 0.290 38.796 38.487 0.032 0.000 0.954 207 N HN 0.473 nan 8.380 nan 0.000 0.445 208 D N -1.259 119.170 120.400 0.048 0.000 2.369 208 D HA 0.031 4.665 4.640 -0.011 0.000 0.211 208 D C 0.226 176.555 176.300 0.048 0.000 1.077 208 D CA 0.073 54.096 54.000 0.038 0.000 0.842 208 D CB 0.165 40.982 40.800 0.028 0.000 0.947 208 D HN 0.296 nan 8.370 nan 0.000 0.509 209 S N 0.212 115.957 115.700 0.075 0.000 2.596 209 S HA 0.028 4.492 4.470 -0.011 0.000 0.260 209 S C 1.283 175.935 174.600 0.087 0.000 1.336 209 S CA -0.486 57.770 58.200 0.093 0.000 0.993 209 S CB 2.062 65.350 63.200 0.145 0.000 0.923 209 S HN 0.111 nan 8.310 nan 0.000 0.567 210 E N -0.039 120.212 120.200 0.085 0.000 2.152 210 E HA -0.186 4.158 4.350 -0.011 0.000 0.192 210 E C 1.706 178.339 176.600 0.054 0.000 0.983 210 E CA 0.848 57.277 56.400 0.049 0.000 0.818 210 E CB -0.330 29.395 29.700 0.041 0.000 0.758 210 E HN 0.831 nan 8.360 nan 0.000 0.467 211 Y N 0.860 121.170 120.300 0.016 0.000 2.165 211 Y HA -0.247 4.293 4.550 -0.018 0.000 0.286 211 Y C 2.001 177.962 175.900 0.102 0.000 1.155 211 Y CA 1.917 60.035 58.100 0.030 0.000 1.164 211 Y CB -0.589 37.930 38.460 0.097 0.000 0.978 211 Y HN 0.135 nan 8.280 nan 0.000 0.513 212 A N -0.809 122.026 122.820 0.024 0.000 1.898 212 A HA -0.132 4.182 4.320 -0.011 0.000 0.216 212 A C 2.421 179.996 177.584 -0.016 0.000 1.181 212 A CA 1.776 53.813 52.037 0.000 0.000 0.620 212 A CB -1.135 17.910 19.000 0.075 0.000 0.819 212 A HN 0.478 nan 8.150 nan 0.000 0.442 213 S N -0.688 114.992 115.700 -0.033 0.000 2.399 213 S HA -0.206 4.258 4.470 -0.011 0.000 0.231 213 S C 1.972 176.500 174.600 -0.119 0.000 1.022 213 S CA 1.629 59.798 58.200 -0.052 0.000 0.983 213 S CB -0.435 62.740 63.200 -0.042 0.000 0.803 213 S HN 0.665 nan 8.310 nan 0.000 0.480 214 M N 0.524 119.985 119.600 -0.231 0.000 2.082 214 M HA -0.185 4.289 4.480 -0.011 0.000 0.258 214 M C 1.446 177.498 176.300 -0.414 0.000 1.069 214 M CA 1.868 56.935 55.300 -0.389 0.000 1.102 214 M CB -0.323 31.893 32.600 -0.640 0.000 1.336 214 M HN 0.275 nan 8.290 nan 0.000 0.404 215 F N 0.572 120.370 119.950 -0.254 0.000 2.216 215 F HA -0.137 4.388 4.527 -0.004 0.000 0.300 215 F C 2.240 177.962 175.800 -0.129 0.000 1.085 215 F CA 1.444 59.326 58.000 -0.197 0.000 1.326 215 F CB -0.528 38.334 39.000 -0.229 0.000 1.027 215 F HN 0.144 nan 8.300 nan 0.000 0.497 216 K N -0.433 119.992 120.400 0.042 0.000 2.031 216 K HA -0.089 4.225 4.320 -0.011 0.000 0.205 216 K C 2.027 178.615 176.600 -0.021 0.000 1.049 216 K CA 1.812 58.105 56.287 0.011 0.000 0.939 216 K CB -0.689 31.810 32.500 -0.002 0.000 0.717 216 K HN 0.122 nan 8.250 nan 0.000 0.438 217 T N 1.992 116.513 114.554 -0.054 0.000 2.720 217 T HA -0.095 4.249 4.350 -0.011 0.000 0.268 217 T C 1.756 176.417 174.700 -0.063 0.000 1.037 217 T CA 1.134 63.196 62.100 -0.064 0.000 1.144 217 T CB -0.099 68.715 68.868 -0.089 0.000 0.864 217 T HN 0.106 nan 8.240 nan 0.000 0.444 218 L N 0.641 121.815 121.223 -0.081 0.000 2.509 218 L HA 0.200 4.533 4.340 -0.011 0.000 0.222 218 L C 0.893 177.751 176.870 -0.020 0.000 1.123 218 L CA -0.058 54.741 54.840 -0.068 0.000 0.856 218 L CB -0.321 41.674 42.059 -0.107 0.000 0.985 218 L HN 0.295 nan 8.230 nan 0.000 0.456 219 N N 0.884 119.584 118.700 -0.001 0.000 2.727 219 N HA -0.159 4.575 4.740 -0.011 0.000 0.251 219 N C -0.434 175.110 175.510 0.056 0.000 1.040 219 N CA 0.715 53.780 53.050 0.025 0.000 0.712 219 N CB -0.420 38.074 38.487 0.011 0.000 0.912 219 N HN 0.388 nan 8.380 nan 0.000 0.545 220 A N -0.079 122.803 122.820 0.103 0.000 2.354 220 A HA 0.761 5.075 4.320 -0.011 0.000 0.321 220 A C 0.426 178.134 177.584 0.208 0.000 1.125 220 A CA 0.086 52.215 52.037 0.152 0.000 0.799 220 A CB 1.134 20.223 19.000 0.149 0.000 1.293 220 A HN 0.561 nan 8.150 nan 0.000 0.452 221 S N -0.220 115.557 115.700 0.128 0.000 2.652 221 S HA 0.569 5.033 4.470 -0.011 0.000 0.270 221 S C -0.185 174.367 174.600 -0.081 0.000 1.243 221 S CA -0.594 57.604 58.200 -0.003 0.000 0.999 221 S CB 1.089 64.282 63.200 -0.012 0.000 0.973 221 S HN 0.766 nan 8.310 nan 0.000 0.544 222 V N 3.768 123.462 119.914 -0.366 0.000 2.432 222 V HA 0.408 4.521 4.120 -0.011 0.000 0.275 222 V C -1.524 174.405 176.094 -0.275 0.000 1.043 222 V CA -1.405 60.586 62.300 -0.514 0.000 0.925 222 V CB 0.603 32.020 31.823 -0.677 0.000 0.985 222 V HN 0.873 nan 8.190 nan 0.000 0.466 223 P HA 0.310 nan 4.420 nan 0.000 0.278 223 P C -0.465 176.456 177.300 -0.632 0.000 1.266 223 P CA -0.509 62.368 63.100 -0.371 0.000 0.807 223 P CB 0.946 32.499 31.700 -0.244 0.000 1.094 224 S N 0.127 115.530 115.700 -0.494 0.000 2.523 224 S HA 0.279 4.743 4.470 -0.011 0.000 0.275 224 S C -0.482 173.908 174.600 -0.350 0.000 1.281 224 S CA -0.102 57.879 58.200 -0.364 0.000 1.050 224 S CB -0.404 62.676 63.200 -0.199 0.000 0.937 224 S HN 0.245 nan 8.310 nan 0.000 0.492 225 Y N 1.934 122.251 120.300 0.030 0.000 2.328 225 Y HA 0.483 5.021 4.550 -0.020 0.000 0.337 225 Y C 1.216 177.150 175.900 0.057 0.000 1.008 225 Y CA -0.643 57.486 58.100 0.048 0.000 1.129 225 Y CB 1.280 39.733 38.460 -0.012 0.000 1.185 225 Y HN 0.667 nan 8.280 nan 0.000 0.476 226 T N -0.460 114.238 114.554 0.239 0.000 2.838 226 T HA 0.864 5.207 4.350 -0.011 0.000 0.292 226 T C 0.260 175.059 174.700 0.165 0.000 1.113 226 T CA -0.328 61.872 62.100 0.166 0.000 1.008 226 T CB 1.556 70.505 68.868 0.135 0.000 1.259 226 T HN 1.259 nan 8.240 nan 0.000 0.520 227 G N 0.899 109.773 108.800 0.124 0.000 2.593 227 G HA2 -0.089 3.864 3.960 -0.011 0.000 0.237 227 G HA3 -0.089 3.864 3.960 -0.011 0.000 0.237 227 G C -0.283 174.705 174.900 0.145 0.000 1.312 227 G CA 0.287 45.457 45.100 0.117 0.000 0.896 227 G HN 1.420 nan 8.290 nan 0.000 0.574 228 H N 0.470 119.556 119.070 0.026 0.000 2.913 228 H HA 0.397 4.944 4.556 -0.015 0.000 0.365 228 H C 2.172 177.564 175.328 0.107 0.000 1.155 228 H CA 1.629 57.695 56.048 0.030 0.000 1.417 228 H CB 0.691 30.433 29.762 -0.032 0.000 1.386 228 H HN 0.930 nan 8.280 nan 0.000 0.614 229 T N 0.409 114.632 114.554 -0.551 0.000 3.107 229 T HA 0.542 4.886 4.350 -0.011 0.000 0.249 229 T C 0.329 174.942 174.700 -0.144 0.000 1.096 229 T CA 0.109 62.038 62.100 -0.284 0.000 1.012 229 T CB -0.036 68.683 68.868 -0.247 0.000 0.977 229 T HN 0.637 nan 8.240 nan 0.000 0.527 230 A N 0.826 123.488 122.820 -0.263 0.000 2.594 230 A HA 0.652 4.965 4.320 -0.011 0.000 0.295 230 A C 0.780 178.361 177.584 -0.005 0.000 1.071 230 A CA -0.203 51.812 52.037 -0.036 0.000 0.685 230 A CB 1.092 20.070 19.000 -0.037 0.000 1.285 230 A HN 0.219 nan 8.150 nan 0.000 0.405 231 T N -3.232 111.206 114.554 -0.194 0.000 3.022 231 T HA 0.187 4.530 4.350 -0.011 0.000 0.250 231 T C -0.079 174.544 174.700 -0.129 0.000 1.060 231 T CA 0.576 62.594 62.100 -0.137 0.000 1.013 231 T CB -0.041 68.629 68.868 -0.331 0.000 0.982 231 T HN 0.850 nan 8.240 nan 0.000 0.508 232 W N 2.375 123.442 121.300 -0.388 0.000 2.517 232 W HA 0.588 5.239 4.660 -0.014 0.000 0.301 232 W C -2.074 174.240 176.519 -0.341 0.000 1.002 232 W CA -1.335 55.672 57.345 -0.563 0.000 1.415 232 W CB 1.127 30.191 29.460 -0.660 0.000 1.275 232 W HN -0.086 nan 8.180 nan 0.000 0.413 233 D N 3.858 123.875 120.400 -0.639 0.000 2.446 233 D HA 0.351 4.984 4.640 -0.011 0.000 0.251 233 D C 0.915 176.914 176.300 -0.502 0.000 1.137 233 D CA 0.068 53.815 54.000 -0.422 0.000 0.890 233 D CB 1.621 42.414 40.800 -0.013 0.000 1.071 233 D HN 0.425 nan 8.370 nan 0.000 0.528 234 A N 2.427 124.889 122.820 -0.596 0.000 2.172 234 A HA -0.094 4.220 4.320 -0.011 0.000 0.216 234 A C 1.861 179.335 177.584 -0.185 0.000 1.154 234 A CA 1.646 53.432 52.037 -0.417 0.000 0.701 234 A CB -0.389 18.373 19.000 -0.396 0.000 0.789 234 A HN 0.563 nan 8.150 nan 0.000 0.465 235 T N -4.085 110.392 114.554 -0.128 0.000 3.067 235 T HA -0.005 4.338 4.350 -0.011 0.000 0.257 235 T C 1.377 176.073 174.700 -0.006 0.000 1.105 235 T CA 1.701 63.776 62.100 -0.041 0.000 1.104 235 T CB -0.270 68.594 68.868 -0.007 0.000 0.925 235 T HN 0.550 nan 8.240 nan 0.000 0.498 236 T N -2.374 112.179 114.554 -0.002 0.000 2.993 236 T HA 0.272 4.616 4.350 -0.011 0.000 0.260 236 T C 0.434 175.175 174.700 0.070 0.000 0.939 236 T CA -0.503 61.624 62.100 0.045 0.000 0.886 236 T CB -0.162 68.750 68.868 0.072 0.000 1.209 236 T HN 0.277 nan 8.240 nan 0.000 0.518 237 N N 2.230 120.907 118.700 -0.038 0.000 2.422 237 N HA 0.204 4.938 4.740 -0.011 0.000 0.266 237 N C 1.332 176.829 175.510 -0.022 0.000 1.007 237 N CA 0.449 53.453 53.050 -0.076 0.000 0.941 237 N CB 2.062 40.299 38.487 -0.417 0.000 1.115 237 N HN 0.358 nan 8.380 nan 0.000 0.492 238 S N 3.974 119.731 115.700 0.096 0.000 2.399 238 S HA -0.107 4.357 4.470 -0.011 0.000 0.231 238 S C 1.869 176.673 174.600 0.339 0.000 1.022 238 S CA 0.669 59.001 58.200 0.219 0.000 0.983 238 S CB -0.199 63.171 63.200 0.283 0.000 0.803 238 S HN 0.660 nan 8.310 nan 0.000 0.480 239 I N 1.865 122.532 120.570 0.163 0.000 2.277 239 I HA 0.008 4.172 4.170 -0.011 0.000 0.243 239 I C 3.044 179.183 176.117 0.037 0.000 1.094 239 I CA 0.918 62.244 61.300 0.044 0.000 1.393 239 I CB -0.611 37.238 38.000 -0.253 0.000 1.078 239 I HN 0.396 nan 8.210 nan 0.000 0.417 240 A N 0.855 123.590 122.820 -0.141 0.000 1.933 240 A HA -0.249 4.065 4.320 -0.011 0.000 0.218 240 A C 2.355 179.899 177.584 -0.066 0.000 1.175 240 A CA 1.772 53.672 52.037 -0.227 0.000 0.628 240 A CB -0.507 18.018 19.000 -0.791 0.000 0.814 240 A HN 0.346 nan 8.150 nan 0.000 0.444 241 K N -1.818 118.568 120.400 -0.022 0.000 2.147 241 K HA -0.205 4.109 4.320 -0.011 0.000 0.205 241 K C 1.843 178.539 176.600 0.160 0.000 1.049 241 K CA 1.701 58.016 56.287 0.047 0.000 0.936 241 K CB -0.343 32.194 32.500 0.063 0.000 0.722 241 K HN 0.555 nan 8.250 nan 0.000 0.446 242 Y N 1.314 121.721 120.300 0.178 0.000 2.184 242 Y HA -0.074 4.468 4.550 -0.013 0.000 0.290 242 Y C 1.385 177.394 175.900 0.180 0.000 1.129 242 Y CA 2.010 60.251 58.100 0.236 0.000 1.144 242 Y CB -0.201 38.506 38.460 0.411 0.000 0.995 242 Y HN 0.202 nan 8.280 nan 0.000 0.513 243 N N -1.452 117.363 118.700 0.192 0.000 2.216 243 N HA -0.067 4.666 4.740 -0.011 0.000 0.183 243 N C -0.565 174.750 175.510 -0.325 0.000 1.017 243 N CA 0.799 53.857 53.050 0.014 0.000 0.861 243 N CB 0.018 38.736 38.487 0.384 0.000 0.986 243 N HN 0.138 nan 8.380 nan 0.000 0.428 244 F N -0.723 119.255 119.950 0.047 0.000 2.646 244 F HA 0.367 4.891 4.527 -0.006 0.000 0.336 244 F C -2.094 173.679 175.800 -0.045 0.000 1.437 244 F CA -1.934 56.093 58.000 0.046 0.000 1.142 244 F CB 1.612 40.733 39.000 0.201 0.000 1.530 244 F HN -0.192 nan 8.300 nan 0.000 0.591 245 P HA -0.199 nan 4.420 nan 0.000 0.217 245 P C 0.477 177.792 177.300 0.024 0.000 1.158 245 P CA 1.840 64.953 63.100 0.022 0.000 0.887 245 P CB 0.244 31.943 31.700 -0.002 0.000 0.792 246 D N -2.314 118.116 120.400 0.050 0.000 2.349 246 D HA 0.050 4.683 4.640 -0.011 0.000 0.214 246 D C -0.004 176.339 176.300 0.073 0.000 1.063 246 D CA 0.204 54.234 54.000 0.049 0.000 0.847 246 D CB -0.243 40.584 40.800 0.046 0.000 0.933 246 D HN 0.025 nan 8.370 nan 0.000 0.513 247 S N 2.235 118.004 115.700 0.115 0.000 2.510 247 S HA 0.211 4.674 4.470 -0.011 0.000 0.279 247 S C -2.211 172.413 174.600 0.041 0.000 1.284 247 S CA -1.097 57.188 58.200 0.142 0.000 1.059 247 S CB 0.716 64.091 63.200 0.292 0.000 0.901 247 S HN 0.043 nan 8.310 nan 0.000 0.491 248 P HA 0.195 nan 4.420 nan 0.000 0.268 248 P C -0.519 176.798 177.300 0.028 0.000 1.205 248 P CA -0.298 62.820 63.100 0.030 0.000 0.771 248 P CB 0.333 32.059 31.700 0.044 0.000 0.858 249 A N 3.158 125.965 122.820 -0.022 0.000 2.555 249 A HA 0.107 4.421 4.320 -0.011 0.000 0.233 249 A C 0.267 177.893 177.584 0.070 0.000 1.060 249 A CA 0.359 52.379 52.037 -0.027 0.000 0.759 249 A CB -0.233 18.747 19.000 -0.033 0.000 0.995 249 A HN 0.594 nan 8.150 nan 0.000 0.506 250 E N -0.684 119.602 120.200 0.143 0.000 2.392 250 E HA 0.426 4.769 4.350 -0.011 0.000 0.269 250 E C -1.867 174.804 176.600 0.117 0.000 0.924 250 E CA -0.518 55.973 56.400 0.153 0.000 0.784 250 E CB 2.048 31.865 29.700 0.195 0.000 1.292 250 E HN 0.619 nan 8.360 nan 0.000 0.447 251 Y N 1.886 122.173 120.300 -0.022 0.000 2.464 251 Y HA 0.300 4.850 4.550 0.000 0.000 0.326 251 Y C -0.143 175.714 175.900 -0.070 0.000 0.969 251 Y CA -0.203 57.839 58.100 -0.097 0.000 1.270 251 Y CB 0.311 38.658 38.460 -0.188 0.000 1.103 251 Y HN 0.439 nan 8.280 nan 0.000 0.491 252 L N 3.263 124.416 121.223 -0.116 0.000 2.920 252 L HA 0.365 4.699 4.340 -0.011 0.000 0.257 252 L C -0.665 176.184 176.870 -0.035 0.000 1.150 252 L CA 0.006 54.881 54.840 0.059 0.000 0.959 252 L CB 0.513 42.631 42.059 0.098 0.000 1.321 252 L HN 0.470 nan 8.230 nan 0.000 0.555 253 D N -0.321 119.845 120.400 -0.391 0.000 2.217 253 D HA 0.543 5.176 4.640 -0.011 0.000 0.243 253 D C -1.105 174.959 176.300 -0.393 0.000 1.054 253 D CA 0.012 53.871 54.000 -0.235 0.000 0.838 253 D CB 1.263 41.981 40.800 -0.136 0.000 1.162 253 D HN -0.128 nan 8.370 nan 0.000 0.472 254 Y N 0.582 120.965 120.300 0.138 0.000 2.644 254 Y HA 0.614 5.146 4.550 -0.031 0.000 0.338 254 Y C -0.498 175.483 175.900 0.136 0.000 1.119 254 Y CA -1.179 57.045 58.100 0.207 0.000 1.060 254 Y CB 1.612 40.216 38.460 0.240 0.000 1.294 254 Y HN 0.181 nan 8.280 nan 0.000 0.472 255 I N 3.908 124.677 120.570 0.332 0.000 2.563 255 I HA 0.419 4.583 4.170 -0.011 0.000 0.281 255 I C -1.144 175.088 176.117 0.192 0.000 1.110 255 I CA -0.379 61.040 61.300 0.198 0.000 1.073 255 I CB 1.072 39.153 38.000 0.136 0.000 1.215 255 I HN 0.514 nan 8.210 nan 0.000 0.460 256 I N 2.111 122.778 120.570 0.162 0.000 3.002 256 I HA 0.980 5.144 4.170 -0.011 0.000 0.310 256 I C -0.447 175.741 176.117 0.117 0.000 1.087 256 I CA -0.849 60.545 61.300 0.157 0.000 1.017 256 I CB 2.257 40.381 38.000 0.207 0.000 1.226 256 I HN 0.442 nan 8.210 nan 0.000 0.443 257 A N 2.248 125.141 122.820 0.122 0.000 2.325 257 A HA 0.611 4.925 4.320 -0.011 0.000 0.333 257 A C -0.126 177.528 177.584 0.118 0.000 1.155 257 A CA -0.561 51.552 52.037 0.127 0.000 0.814 257 A CB 1.354 20.449 19.000 0.159 0.000 1.206 257 A HN 0.794 nan 8.150 nan 0.000 0.482 258 S N 0.526 116.293 115.700 0.113 0.000 2.531 258 S HA 0.142 4.606 4.470 -0.011 0.000 0.279 258 S C 0.854 175.534 174.600 0.134 0.000 1.305 258 S CA -0.206 58.067 58.200 0.121 0.000 1.058 258 S CB 0.250 63.537 63.200 0.144 0.000 0.899 258 S HN 0.606 nan 8.310 nan 0.000 0.493 259 K N 2.795 123.251 120.400 0.092 0.000 2.366 259 K HA 0.043 4.356 4.320 -0.011 0.000 0.198 259 K C 0.541 177.150 176.600 0.014 0.000 1.044 259 K CA 0.558 56.875 56.287 0.051 0.000 0.973 259 K CB 0.092 32.608 32.500 0.027 0.000 0.767 259 K HN 0.572 nan 8.250 nan 0.000 0.475 260 D N 0.284 120.700 120.400 0.026 0.000 2.363 260 D HA 0.009 4.642 4.640 -0.011 0.000 0.226 260 D C 0.218 176.263 176.300 -0.425 0.000 1.020 260 D CA 0.827 54.739 54.000 -0.146 0.000 0.892 260 D CB 0.242 40.956 40.800 -0.143 0.000 0.900 260 D HN 0.291 nan 8.370 nan 0.000 0.531 261 H N -0.893 118.142 119.070 -0.059 0.000 3.747 261 H HA 0.558 5.110 4.556 -0.007 0.000 0.343 261 H C -0.297 174.956 175.328 -0.126 0.000 1.692 261 H CA -0.801 55.192 56.048 -0.091 0.000 1.262 261 H CB 0.192 29.902 29.762 -0.087 0.000 1.557 261 H HN -0.177 nan 8.280 nan 0.000 0.722 262 A N 0.852 123.613 122.820 -0.100 0.000 2.537 262 A HA 0.069 4.383 4.320 -0.011 0.000 0.260 262 A C -0.531 176.958 177.584 -0.159 0.000 1.082 262 A CA -0.003 51.818 52.037 -0.361 0.000 0.765 262 A CB -1.128 17.220 19.000 -1.086 0.000 1.019 262 A HN 0.565 nan 8.150 nan 0.000 0.507 263 N N 3.600 122.291 118.700 -0.016 0.000 2.408 263 N HA 0.432 5.165 4.740 -0.011 0.000 0.257 263 N C -2.740 172.908 175.510 0.229 0.000 1.064 263 N CA -0.900 52.214 53.050 0.107 0.000 0.952 263 N CB 0.657 39.176 38.487 0.054 0.000 1.093 263 N HN 0.401 nan 8.380 nan 0.000 0.490 264 P HA 0.025 nan 4.420 nan 0.000 0.268 264 P C 0.486 177.879 177.300 0.154 0.000 1.204 264 P CA -0.147 63.122 63.100 0.280 0.000 0.768 264 P CB 0.702 32.474 31.700 0.120 0.000 0.842 265 S N 2.009 117.802 115.700 0.155 0.000 2.423 265 S HA -0.108 4.356 4.470 -0.011 0.000 0.231 265 S C 0.266 174.971 174.600 0.175 0.000 1.014 265 S CA 0.745 59.025 58.200 0.133 0.000 0.965 265 S CB -0.561 62.710 63.200 0.119 0.000 0.785 265 S HN 0.569 nan 8.310 nan 0.000 0.495 266 Y N -0.293 120.015 120.300 0.014 0.000 2.442 266 Y HA 0.668 5.214 4.550 -0.007 0.000 0.330 266 Y C -1.595 174.296 175.900 -0.016 0.000 1.100 266 Y CA -1.479 56.618 58.100 -0.005 0.000 1.034 266 Y CB 1.516 39.970 38.460 -0.010 0.000 1.285 266 Y HN 0.213 nan 8.280 nan 0.000 0.440 267 I N 6.168 126.312 120.570 -0.710 0.000 2.586 267 I HA 0.413 4.576 4.170 -0.011 0.000 0.288 267 I C -1.739 173.984 176.117 -0.657 0.000 1.147 267 I CA -0.297 60.702 61.300 -0.502 0.000 1.047 267 I CB 1.412 39.289 38.000 -0.204 0.000 1.244 267 I HN 0.829 nan 8.210 nan 0.000 0.429 268 E N 6.553 126.466 120.200 -0.477 0.000 2.221 268 E HA 0.444 4.787 4.350 -0.011 0.000 0.268 268 E C -1.264 175.293 176.600 -0.072 0.000 0.933 268 E CA -0.766 55.471 56.400 -0.271 0.000 0.809 268 E CB 1.730 31.398 29.700 -0.054 0.000 1.190 268 E HN 0.682 nan 8.360 nan 0.000 0.406 269 N N 3.248 121.947 118.700 -0.002 0.000 2.531 269 N HA 0.148 4.881 4.740 -0.011 0.000 0.268 269 N C -1.423 174.209 175.510 0.203 0.000 1.023 269 N CA -0.388 52.746 53.050 0.140 0.000 0.896 269 N CB 1.467 40.122 38.487 0.280 0.000 1.233 269 N HN 0.264 nan 8.380 nan 0.000 0.512 270 K N 2.962 123.452 120.400 0.150 0.000 2.265 270 K HA 0.336 4.649 4.320 -0.011 0.000 0.267 270 K C -0.858 175.807 176.600 0.109 0.000 0.994 270 K CA -0.501 55.870 56.287 0.140 0.000 0.860 270 K CB 1.230 33.792 32.500 0.103 0.000 1.099 270 K HN 0.128 nan 8.250 nan 0.000 0.448 271 V N 6.324 126.313 119.914 0.124 0.000 2.461 271 V HA 0.250 4.364 4.120 -0.011 0.000 0.275 271 V C 0.230 176.329 176.094 0.008 0.000 1.047 271 V CA -0.551 61.788 62.300 0.064 0.000 0.955 271 V CB 0.819 32.706 31.823 0.108 0.000 0.988 271 V HN 0.695 nan 8.190 nan 0.000 0.471 272 L N 4.577 125.747 121.223 -0.089 0.000 2.352 272 L HA 0.562 4.896 4.340 -0.011 0.000 0.269 272 L C 0.207 176.825 176.870 -0.419 0.000 1.034 272 L CA -0.525 54.207 54.840 -0.181 0.000 0.806 272 L CB 1.399 43.361 42.059 -0.161 0.000 1.244 272 L HN 0.570 nan 8.230 nan 0.000 0.447 273 Q N 2.064 121.572 119.800 -0.487 0.000 2.831 273 Q HA 0.264 4.598 4.340 -0.011 0.000 0.366 273 Q C -2.370 173.385 176.000 -0.408 0.000 0.899 273 Q CA -1.564 53.744 55.803 -0.825 0.000 0.987 273 Q CB 0.964 29.187 28.738 -0.858 0.000 1.382 273 Q HN 0.360 nan 8.270 nan 0.000 0.403 274 P HA 0.130 nan 4.420 nan 0.000 0.275 274 P C -0.636 176.747 177.300 0.138 0.000 1.227 274 P CA -0.230 62.849 63.100 -0.036 0.000 0.781 274 P CB 1.131 32.737 31.700 -0.156 0.000 0.906 275 K N 1.465 121.962 120.400 0.162 0.000 2.221 275 K HA 0.368 4.681 4.320 -0.011 0.000 0.258 275 K C 0.478 177.091 176.600 0.022 0.000 0.944 275 K CA -0.502 55.837 56.287 0.086 0.000 0.823 275 K CB 2.022 34.547 32.500 0.042 0.000 1.113 275 K HN 0.602 nan 8.250 nan 0.000 0.431 276 S N 1.993 117.500 115.700 -0.322 0.000 2.693 276 S HA 0.592 5.056 4.470 -0.011 0.000 0.276 276 S C -2.407 172.157 174.600 -0.060 0.000 1.192 276 S CA -1.232 56.665 58.200 -0.505 0.000 0.994 276 S CB 0.968 63.563 63.200 -1.008 0.000 1.012 276 S HN 0.200 nan 8.310 nan 0.000 0.550 277 P HA 0.185 nan 4.420 nan 0.000 0.272 277 P C -0.578 176.814 177.300 0.153 0.000 1.230 277 P CA -0.315 62.843 63.100 0.097 0.000 0.788 277 P CB 0.258 32.027 31.700 0.116 0.000 0.949 278 Q N 1.382 121.241 119.800 0.099 0.000 2.361 278 Q HA 0.121 4.454 4.340 -0.011 0.000 0.276 278 Q C -0.535 175.575 176.000 0.184 0.000 1.022 278 Q CA 0.625 56.465 55.803 0.061 0.000 0.898 278 Q CB 0.441 29.170 28.738 -0.015 0.000 1.246 278 Q HN 0.535 nan 8.270 nan 0.000 0.410 279 W N 0.826 122.165 121.300 0.065 0.000 3.032 279 W HA 0.584 5.238 4.660 -0.009 0.000 0.335 279 W C -1.399 175.189 176.519 0.115 0.000 1.154 279 W CA -0.975 56.421 57.345 0.084 0.000 1.204 279 W CB 0.725 30.244 29.460 0.099 0.000 1.416 279 W HN 0.334 nan 8.180 nan 0.000 0.521 280 T N 2.225 116.941 114.554 0.270 0.000 2.893 280 T HA 0.615 4.959 4.350 -0.011 0.000 0.291 280 T C -0.269 174.570 174.700 0.232 0.000 1.028 280 T CA -0.512 61.665 62.100 0.128 0.000 0.995 280 T CB 2.243 71.134 68.868 0.038 0.000 1.051 280 T HN 0.612 nan 8.240 nan 0.000 0.470 281 V N -0.631 119.389 119.914 0.178 0.000 3.078 281 V HA 0.893 5.006 4.120 -0.011 0.000 0.311 281 V C -0.702 175.437 176.094 0.074 0.000 1.138 281 V CA -0.841 61.543 62.300 0.140 0.000 1.007 281 V CB 2.069 33.993 31.823 0.169 0.000 1.045 281 V HN 0.822 nan 8.190 nan 0.000 0.432 282 T N 2.272 116.825 114.554 -0.002 0.000 2.807 282 T HA 0.695 5.038 4.350 -0.011 0.000 0.279 282 T C -0.317 174.305 174.700 -0.130 0.000 0.993 282 T CA -0.336 61.756 62.100 -0.013 0.000 0.970 282 T CB 1.417 70.245 68.868 -0.067 0.000 0.950 282 T HN 0.888 nan 8.240 nan 0.000 0.441 283 S N 2.705 118.361 115.700 -0.074 0.000 2.733 283 S HA 0.360 4.824 4.470 -0.011 0.000 0.294 283 S C -0.795 173.775 174.600 -0.050 0.000 1.149 283 S CA -0.794 57.140 58.200 -0.443 0.000 1.034 283 S CB 0.550 63.262 63.200 -0.814 0.000 1.015 283 S HN 0.822 nan 8.310 nan 0.000 0.486 284 W N 3.661 125.077 121.300 0.193 0.000 5.721 284 W HA -0.229 4.424 4.660 -0.012 0.000 0.406 284 W C -0.466 176.330 176.519 0.462 0.000 1.576 284 W CA -0.072 57.462 57.345 0.316 0.000 0.977 284 W CB -2.684 26.901 29.460 0.207 0.000 2.771 284 W HN 0.943 nan 8.180 nan 0.000 1.435 285 F N -2.556 117.484 119.950 0.151 0.000 2.935 285 F HA -0.313 4.208 4.527 -0.011 0.000 0.317 285 F C 1.210 177.058 175.800 0.079 0.000 0.699 285 F CA 1.924 59.983 58.000 0.098 0.000 1.127 285 F CB -1.720 37.338 39.000 0.097 0.000 1.491 285 F HN 0.243 nan 8.300 nan 0.000 0.337 286 Q N 0.081 120.038 119.800 0.261 0.000 2.333 286 Q HA 0.477 4.810 4.340 -0.011 0.000 0.267 286 Q C -0.139 175.862 176.000 0.002 0.000 1.012 286 Q CA -0.934 54.924 55.803 0.092 0.000 0.824 286 Q CB 2.167 30.962 28.738 0.095 0.000 1.290 286 Q HN 0.149 nan 8.270 nan 0.000 0.449 287 K N 2.048 122.352 120.400 -0.159 0.000 2.205 287 K HA 0.394 4.708 4.320 -0.011 0.000 0.279 287 K C -1.207 175.183 176.600 -0.350 0.000 1.027 287 K CA -0.224 55.987 56.287 -0.126 0.000 0.932 287 K CB 0.777 33.214 32.500 -0.104 0.000 1.032 287 K HN 0.420 nan 8.250 nan 0.000 0.466 288 Y N 0.041 120.241 120.300 -0.167 0.000 2.425 288 Y HA 0.285 4.830 4.550 -0.009 0.000 0.344 288 Y C 0.026 175.689 175.900 -0.396 0.000 0.969 288 Y CA -0.835 57.085 58.100 -0.300 0.000 1.052 288 Y CB 2.354 40.647 38.460 -0.278 0.000 1.215 288 Y HN 0.430 nan 8.280 nan 0.000 0.451 289 T N 3.043 117.309 114.554 -0.480 0.000 2.856 289 T HA 0.649 4.993 4.350 -0.011 0.000 0.283 289 T C -1.355 172.795 174.700 -0.917 0.000 1.008 289 T CA -0.796 60.984 62.100 -0.532 0.000 0.997 289 T CB 0.755 69.423 68.868 -0.333 0.000 0.992 289 T HN 0.391 nan 8.240 nan 0.000 0.454 290 Y N 1.437 121.251 120.300 -0.810 0.000 2.609 290 Y HA 0.479 5.025 4.550 -0.007 0.000 0.342 290 Y C 0.675 176.207 175.900 -0.613 0.000 1.058 290 Y CA -1.207 56.451 58.100 -0.737 0.000 1.055 290 Y CB 1.581 39.469 38.460 -0.953 0.000 1.292 290 Y HN 0.655 nan 8.280 nan 0.000 0.476 291 N N -0.499 118.184 118.700 -0.028 0.000 2.466 291 N HA 0.145 4.878 4.740 -0.011 0.000 0.272 291 N C -1.487 174.103 175.510 0.134 0.000 1.455 291 N CA -0.178 52.905 53.050 0.055 0.000 0.875 291 N CB 0.502 38.989 38.487 0.001 0.000 1.372 291 N HN 0.558 nan 8.380 nan 0.000 0.492 292 D N -0.032 120.556 120.400 0.313 0.000 2.575 292 D HA 0.224 4.858 4.640 -0.011 0.000 0.236 292 D C 0.184 176.669 176.300 0.309 0.000 1.075 292 D CA -0.451 53.703 54.000 0.257 0.000 0.860 292 D CB 1.673 42.629 40.800 0.261 0.000 1.475 292 D HN -0.020 nan 8.370 nan 0.000 0.474 293 Y N 0.428 120.908 120.300 0.300 0.000 2.395 293 Y HA 0.006 4.552 4.550 -0.006 0.000 0.293 293 Y C 1.518 177.482 175.900 0.106 0.000 1.123 293 Y CA 0.467 58.686 58.100 0.199 0.000 1.227 293 Y CB 0.585 39.206 38.460 0.268 0.000 1.012 293 Y HN 0.205 nan 8.280 nan 0.000 0.552 294 S N -1.167 114.697 115.700 0.273 0.000 2.636 294 S HA 0.112 4.575 4.470 -0.011 0.000 0.268 294 S C -0.403 174.192 174.600 -0.008 0.000 1.159 294 S CA -0.346 57.917 58.200 0.104 0.000 0.815 294 S CB 0.699 63.916 63.200 0.028 0.000 1.130 294 S HN 0.292 nan 8.310 nan 0.000 0.471 295 D N 0.243 120.515 120.400 -0.213 0.000 2.347 295 D HA 0.037 4.670 4.640 -0.011 0.000 0.213 295 D C 0.271 176.454 176.300 -0.195 0.000 0.985 295 D CA 0.637 54.461 54.000 -0.293 0.000 0.879 295 D CB -0.331 40.192 40.800 -0.462 0.000 0.919 295 D HN 0.543 nan 8.370 nan 0.000 0.526 296 H N -0.631 118.396 119.070 -0.072 0.000 2.533 296 H HA 0.276 4.846 4.556 0.023 0.000 0.343 296 H C -0.636 174.748 175.328 0.093 0.000 1.160 296 H CA -0.595 55.454 56.048 0.002 0.000 1.218 296 H CB 1.380 31.188 29.762 0.076 0.000 1.566 296 H HN 0.004 nan 8.280 nan 0.000 0.522 297 Y N 1.884 122.274 120.300 0.149 0.000 2.387 297 Y HA 0.191 4.730 4.550 -0.019 0.000 0.330 297 Y C -1.760 174.019 175.900 -0.203 0.000 1.133 297 Y CA -2.167 55.903 58.100 -0.050 0.000 1.152 297 Y CB 1.606 40.018 38.460 -0.079 0.000 1.215 297 Y HN 0.440 nan 8.280 nan 0.000 0.466 298 P HA 0.138 nan 4.420 nan 0.000 0.276 298 P C -1.119 176.090 177.300 -0.152 0.000 1.244 298 P CA -0.226 62.598 63.100 -0.461 0.000 0.801 298 P CB 1.938 33.193 31.700 -0.742 0.000 1.006 299 V N 2.015 121.892 119.914 -0.061 0.000 2.409 299 V HA 0.281 4.394 4.120 -0.011 0.000 0.291 299 V C 0.312 176.426 176.094 0.032 0.000 1.020 299 V CA -0.482 61.816 62.300 -0.004 0.000 0.848 299 V CB 1.213 33.040 31.823 0.006 0.000 0.990 299 V HN 0.583 nan 8.190 nan 0.000 0.430 300 E N 3.635 123.864 120.200 0.048 0.000 2.109 300 E HA 0.678 5.021 4.350 -0.011 0.000 0.278 300 E C -0.350 176.292 176.600 0.071 0.000 0.954 300 E CA -0.509 55.927 56.400 0.060 0.000 0.779 300 E CB 1.396 31.134 29.700 0.063 0.000 1.093 300 E HN 0.844 nan 8.360 nan 0.000 0.401 301 A N 3.755 126.614 122.820 0.064 0.000 2.301 301 A HA 0.499 4.812 4.320 -0.011 0.000 0.312 301 A C -0.436 177.175 177.584 0.046 0.000 1.182 301 A CA -0.499 51.570 52.037 0.054 0.000 0.826 301 A CB 1.463 20.495 19.000 0.052 0.000 1.134 301 A HN 0.588 nan 8.150 nan 0.000 0.501 302 T N 3.084 117.663 114.554 0.042 0.000 2.786 302 T HA 0.547 4.891 4.350 -0.011 0.000 0.283 302 T C -0.489 174.233 174.700 0.036 0.000 0.992 302 T CA 0.101 62.241 62.100 0.067 0.000 0.954 302 T CB 0.253 69.207 68.868 0.144 0.000 0.934 302 T HN 0.449 nan 8.240 nan 0.000 0.440 303 I N 2.410 122.980 120.570 -0.000 0.000 2.410 303 I HA 0.347 4.511 4.170 -0.011 0.000 0.286 303 I C 0.387 176.460 176.117 -0.073 0.000 1.009 303 I CA -0.787 60.475 61.300 -0.064 0.000 1.111 303 I CB 1.872 39.779 38.000 -0.155 0.000 1.262 303 I HN 0.488 nan 8.210 nan 0.000 0.443 304 S N 7.618 123.325 115.700 0.012 0.000 2.499 304 S HA 0.573 5.036 4.470 -0.011 0.000 0.275 304 S C -0.146 174.393 174.600 -0.101 0.000 1.257 304 S CA -0.322 57.883 58.200 0.008 0.000 1.050 304 S CB 0.294 63.564 63.200 0.117 0.000 0.937 304 S HN 0.495 nan 8.310 nan 0.000 0.490 305 M N 0.000 119.525 119.600 -0.126 0.000 2.572 305 M HA 0.000 4.474 4.480 -0.011 0.000 0.227 305 M CA 0.000 55.237 55.300 -0.106 0.000 0.988 305 M CB 0.000 32.470 32.600 -0.217 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411