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 1hlg_1_A DATA FIRST_RESID 9 DATA SEQUENCE SPEVTMNISQ MITYWGYPNE EYEVVTEDGY ILEVNRIPYG KKNSGXXXQR DATA SEQUENCE PVVFLQHGLL ASATNWISNL PNNSLAFILA DAGYDVWLGN SRGNTWARRN DATA SEQUENCE LYYSPDSVEF WAFSFDEMAK YDLPATIDFI VKKTGQKQLH YVGHSQGTTI DATA SEQUENCE GFIAFSTNPS LAKRIKTFYA LAPVATVKYT KSLINKLRFV PQSLFKFIFG DATA SEQUENCE DKIFYPHNFF DQFLATEVcS REMLNLLcSN ALFIICGFDS KNFNTSRLDV DATA SEQUENCE YLSHNPAGTS VQNMFHWTQA VKSGKFQAYD WGSPVQNRMH YDQSQPPYYN DATA SEQUENCE VTAMNVPIAV WNGGKDLLAD PQDVGLLLPK LPNLIYHKEI PFYNHLDFIW DATA SEQUENCE AMDAPQEVYN DIVSMISEDK K 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.545 174.600 -0.092 0.000 1.055 9 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 9 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 10 P HA 0.003 nan 4.420 nan 0.000 0.223 10 P C 0.699 177.854 177.300 -0.241 0.000 1.151 10 P CA 1.022 64.005 63.100 -0.195 0.000 0.787 10 P CB 0.046 31.594 31.700 -0.253 0.000 0.788 11 E N -0.177 119.862 120.200 -0.267 0.000 2.427 11 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 11 E C 1.940 178.572 176.600 0.052 0.000 1.028 11 E CA 0.160 56.453 56.400 -0.177 0.000 0.864 11 E CB -0.225 29.375 29.700 -0.166 0.000 0.813 11 E HN 0.072 nan 8.360 nan 0.000 0.514 12 V N 1.470 121.396 119.914 0.020 0.000 2.469 12 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 12 V C 2.434 178.552 176.094 0.040 0.000 1.064 12 V CA 2.285 64.620 62.300 0.058 0.000 1.066 12 V CB -0.661 31.149 31.823 -0.021 0.000 0.667 12 V HN 0.471 nan 8.190 nan 0.000 0.461 13 T N -4.040 110.526 114.554 0.020 0.000 3.092 13 T HA 0.347 4.697 4.350 -0.000 0.000 0.258 13 T C 0.387 175.126 174.700 0.065 0.000 1.031 13 T CA -0.089 62.018 62.100 0.011 0.000 0.925 13 T CB -0.077 68.786 68.868 -0.007 0.000 1.036 13 T HN 0.232 nan 8.240 nan 0.000 0.544 14 M N 3.365 123.036 119.600 0.120 0.000 2.314 14 M HA 0.409 4.889 4.480 -0.000 0.000 0.342 14 M C 0.204 176.683 176.300 0.297 0.000 1.171 14 M CA -0.876 54.505 55.300 0.136 0.000 1.098 14 M CB 1.035 33.655 32.600 0.034 0.000 1.559 14 M HN 0.288 nan 8.290 nan 0.000 0.459 15 N N 1.530 120.377 118.700 0.244 0.000 2.364 15 N HA 0.200 4.940 4.740 -0.000 0.000 0.264 15 N C 0.607 176.214 175.510 0.162 0.000 1.263 15 N CA -0.513 52.749 53.050 0.354 0.000 0.959 15 N CB 0.535 39.127 38.487 0.175 0.000 1.204 15 N HN 0.804 nan 8.380 nan 0.000 0.550 16 I N -0.632 119.974 120.570 0.060 0.000 2.151 16 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 16 I C 1.566 177.660 176.117 -0.037 0.000 1.080 16 I CA 1.592 62.907 61.300 0.024 0.000 1.339 16 I CB -0.195 37.819 38.000 0.024 0.000 1.039 16 I HN 0.587 nan 8.210 nan 0.000 0.409 17 S N 0.423 116.028 115.700 -0.159 0.000 2.353 17 S HA -0.275 4.195 4.470 -0.000 0.000 0.222 17 S C 1.789 176.385 174.600 -0.006 0.000 1.035 17 S CA 1.729 59.868 58.200 -0.101 0.000 1.025 17 S CB -0.433 62.661 63.200 -0.177 0.000 0.902 17 S HN 0.556 nan 8.310 nan 0.000 0.440 18 Q N 0.356 120.153 119.800 -0.005 0.000 2.135 18 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 18 Q C 2.244 178.298 176.000 0.089 0.000 0.981 18 Q CA 1.295 57.120 55.803 0.037 0.000 0.856 18 Q CB -0.347 28.405 28.738 0.024 0.000 0.902 18 Q HN 0.534 nan 8.270 nan 0.000 0.425 19 M N 0.034 119.697 119.600 0.105 0.000 2.117 19 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 19 M C 2.128 178.662 176.300 0.390 0.000 1.065 19 M CA 1.408 56.818 55.300 0.183 0.000 1.114 19 M CB -0.169 32.523 32.600 0.153 0.000 1.361 19 M HN 0.226 nan 8.290 nan 0.000 0.408 20 I N -0.281 120.485 120.570 0.327 0.000 2.163 20 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 20 I C 2.611 178.936 176.117 0.347 0.000 1.081 20 I CA 1.870 63.427 61.300 0.429 0.000 1.353 20 I CB -0.773 37.381 38.000 0.256 0.000 1.054 20 I HN 0.418 nan 8.210 nan 0.000 0.407 21 T N -1.649 113.029 114.554 0.206 0.000 2.962 21 T HA -0.258 4.092 4.350 -0.000 0.000 0.270 21 T C 1.877 176.643 174.700 0.110 0.000 1.088 21 T CA 0.878 63.059 62.100 0.135 0.000 1.127 21 T CB -0.755 68.152 68.868 0.065 0.000 0.883 21 T HN 0.405 nan 8.240 nan 0.000 0.493 22 Y N 0.933 121.206 120.300 -0.045 0.000 2.207 22 Y HA -0.045 4.505 4.550 -0.000 0.000 0.287 22 Y C 1.205 176.899 175.900 -0.343 0.000 1.156 22 Y CA 0.645 58.598 58.100 -0.246 0.000 1.182 22 Y CB -0.504 37.717 38.460 -0.398 0.000 0.979 22 Y HN 0.335 nan 8.280 nan 0.000 0.521 23 W N 0.159 121.459 121.300 -0.000 0.000 3.388 23 W HA 0.368 5.028 4.660 -0.000 0.000 0.324 23 W C 1.491 177.955 176.519 -0.092 0.000 1.250 23 W CA 0.526 57.795 57.345 -0.127 0.000 1.809 23 W CB 0.011 29.362 29.460 -0.182 0.000 1.083 23 W HN 0.224 nan 8.180 nan 0.000 0.685 24 G N -0.379 108.449 108.800 0.048 0.000 2.147 24 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 24 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 24 G C -0.444 174.370 174.900 -0.142 0.000 1.005 24 G CA -0.336 44.725 45.100 -0.066 0.000 0.713 24 G HN 0.254 nan 8.290 nan 0.000 0.515 25 Y N 0.548 120.815 120.300 -0.055 0.000 2.453 25 Y HA 0.609 5.159 4.550 -0.000 0.000 0.326 25 Y C -1.486 174.351 175.900 -0.106 0.000 1.186 25 Y CA -2.298 55.757 58.100 -0.076 0.000 1.200 25 Y CB 1.439 39.872 38.460 -0.044 0.000 1.247 25 Y HN 0.021 nan 8.280 nan 0.000 0.482 26 P HA 0.105 nan 4.420 nan 0.000 0.277 26 P C -1.113 176.110 177.300 -0.129 0.000 1.240 26 P CA -0.332 62.629 63.100 -0.231 0.000 0.798 26 P CB 1.316 32.564 31.700 -0.753 0.000 0.979 27 N N 1.385 120.028 118.700 -0.095 0.000 2.235 27 N HA 0.248 4.988 4.740 -0.000 0.000 0.293 27 N C -1.388 174.058 175.510 -0.106 0.000 1.083 27 N CA -0.309 52.691 53.050 -0.083 0.000 0.801 27 N CB 2.385 40.845 38.487 -0.045 0.000 1.559 27 N HN 0.367 nan 8.380 nan 0.000 0.472 28 E N 1.022 121.146 120.200 -0.126 0.000 2.331 28 E HA 0.291 4.641 4.350 -0.000 0.000 0.275 28 E C -1.371 175.091 176.600 -0.231 0.000 0.895 28 E CA -0.557 55.740 56.400 -0.171 0.000 0.753 28 E CB 2.379 32.067 29.700 -0.020 0.000 1.216 28 E HN 0.450 nan 8.360 nan 0.000 0.434 29 E N 1.872 121.831 120.200 -0.401 0.000 2.183 29 E HA 0.439 4.789 4.350 -0.000 0.000 0.271 29 E C -1.305 174.981 176.600 -0.524 0.000 0.919 29 E CA -0.617 55.603 56.400 -0.300 0.000 0.781 29 E CB 1.595 31.157 29.700 -0.230 0.000 1.140 29 E HN 0.324 nan 8.360 nan 0.000 0.402 30 Y N 0.362 120.673 120.300 0.018 0.000 2.545 30 Y HA 0.271 4.821 4.550 -0.000 0.000 0.348 30 Y C -0.155 175.690 175.900 -0.090 0.000 1.002 30 Y CA -0.956 57.157 58.100 0.021 0.000 1.039 30 Y CB 2.011 40.517 38.460 0.078 0.000 1.271 30 Y HN 0.445 nan 8.280 nan 0.000 0.467 31 E N 1.825 122.050 120.200 0.042 0.000 2.113 31 E HA 0.574 4.924 4.350 -0.000 0.000 0.273 31 E C -1.674 174.862 176.600 -0.108 0.000 0.924 31 E CA -0.495 55.904 56.400 -0.003 0.000 0.764 31 E CB 1.195 30.926 29.700 0.051 0.000 1.104 31 E HN 0.446 nan 8.360 nan 0.000 0.406 32 V N 4.474 124.319 119.914 -0.115 0.000 2.547 32 V HA 0.348 4.468 4.120 -0.000 0.000 0.299 32 V C -0.332 175.769 176.094 0.011 0.000 1.040 32 V CA -0.783 61.451 62.300 -0.109 0.000 0.913 32 V CB 1.887 33.629 31.823 -0.135 0.000 0.992 32 V HN 0.466 nan 8.190 nan 0.000 0.449 33 V N 3.693 123.634 119.914 0.045 0.000 2.376 33 V HA 0.365 4.485 4.120 -0.000 0.000 0.287 33 V C 0.497 176.630 176.094 0.065 0.000 1.015 33 V CA -0.543 61.787 62.300 0.049 0.000 0.834 33 V CB 1.863 33.705 31.823 0.033 0.000 1.001 33 V HN 1.066 nan 8.190 nan 0.000 0.428 34 T N 0.507 115.109 114.554 0.081 0.000 2.802 34 T HA 0.119 4.469 4.350 -0.000 0.000 0.305 34 T C 1.122 175.856 174.700 0.057 0.000 1.053 34 T CA 0.122 62.279 62.100 0.096 0.000 1.058 34 T CB 1.133 70.075 68.868 0.123 0.000 0.988 34 T HN 0.762 nan 8.240 nan 0.000 0.539 35 E N 0.637 120.877 120.200 0.067 0.000 2.118 35 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 35 E C 1.151 177.697 176.600 -0.091 0.000 0.992 35 E CA 1.596 58.013 56.400 0.028 0.000 0.804 35 E CB -0.140 29.646 29.700 0.143 0.000 0.741 35 E HN 0.868 nan 8.360 nan 0.000 0.458 36 D N -1.657 118.568 120.400 -0.291 0.000 2.319 36 D HA 0.058 4.698 4.640 -0.000 0.000 0.230 36 D C 1.127 177.415 176.300 -0.021 0.000 1.094 36 D CA 0.720 54.572 54.000 -0.246 0.000 0.856 36 D CB 0.453 40.937 40.800 -0.528 0.000 0.915 36 D HN 0.340 nan 8.370 nan 0.000 0.517 37 G N -0.479 108.331 108.800 0.017 0.000 2.194 37 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 37 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 37 G C -0.147 174.607 174.900 -0.245 0.000 0.987 37 G CA -0.281 44.768 45.100 -0.085 0.000 0.635 37 G HN 0.344 nan 8.290 nan 0.000 0.520 38 Y N 0.470 120.699 120.300 -0.117 0.000 2.411 38 Y HA 0.558 5.108 4.550 -0.000 0.000 0.333 38 Y C 1.244 177.113 175.900 -0.051 0.000 1.186 38 Y CA -0.077 57.963 58.100 -0.099 0.000 1.381 38 Y CB 0.608 38.975 38.460 -0.155 0.000 1.273 38 Y HN 0.127 nan 8.280 nan 0.000 0.546 39 I N 5.145 125.787 120.570 0.120 0.000 2.354 39 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 39 I C -1.011 175.183 176.117 0.128 0.000 1.007 39 I CA -0.276 61.075 61.300 0.086 0.000 1.167 39 I CB 0.484 38.510 38.000 0.043 0.000 1.320 39 I HN 0.298 nan 8.210 nan 0.000 0.458 40 L N 5.856 127.144 121.223 0.108 0.000 2.296 40 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 40 L C -0.057 176.883 176.870 0.117 0.000 1.023 40 L CA -0.804 54.112 54.840 0.127 0.000 0.812 40 L CB 1.177 43.301 42.059 0.109 0.000 1.223 40 L HN 0.423 nan 8.230 nan 0.000 0.421 41 E N 3.353 123.655 120.200 0.170 0.000 2.081 41 E HA 0.320 4.670 4.350 -0.000 0.000 0.281 41 E C -0.745 175.953 176.600 0.163 0.000 0.986 41 E CA -0.307 56.179 56.400 0.145 0.000 0.796 41 E CB 2.036 31.834 29.700 0.163 0.000 1.085 41 E HN 0.233 nan 8.360 nan 0.000 0.398 42 V N 4.194 124.200 119.914 0.153 0.000 2.472 42 V HA 0.261 4.380 4.120 -0.000 0.000 0.290 42 V C 0.508 176.714 176.094 0.186 0.000 1.037 42 V CA -0.834 61.595 62.300 0.216 0.000 0.908 42 V CB 1.517 33.529 31.823 0.315 0.000 0.985 42 V HN 0.500 nan 8.190 nan 0.000 0.454 43 N N 3.654 122.426 118.700 0.120 0.000 2.443 43 N HA 0.463 5.203 4.740 -0.000 0.000 0.295 43 N C -0.719 174.727 175.510 -0.108 0.000 1.076 43 N CA -0.632 52.420 53.050 0.003 0.000 0.919 43 N CB 2.147 40.617 38.487 -0.028 0.000 1.176 43 N HN 0.498 nan 8.380 nan 0.000 0.487 44 R N 2.638 122.985 120.500 -0.255 0.000 2.621 44 R HA 0.455 4.795 4.340 -0.000 0.000 0.292 44 R C -1.259 174.843 176.300 -0.331 0.000 0.969 44 R CA -0.494 55.265 56.100 -0.568 0.000 0.887 44 R CB 1.012 30.621 30.300 -1.152 0.000 1.180 44 R HN 0.580 nan 8.270 nan 0.000 0.450 45 I N 7.416 127.813 120.570 -0.287 0.000 2.460 45 I HA 0.260 4.430 4.170 -0.000 0.000 0.277 45 I C -1.328 174.697 176.117 -0.154 0.000 1.057 45 I CA -2.032 59.174 61.300 -0.156 0.000 1.179 45 I CB 2.066 40.044 38.000 -0.037 0.000 1.329 45 I HN 0.377 nan 8.210 nan 0.000 0.478 46 P HA -0.135 nan 4.420 nan 0.000 0.222 46 P C -0.540 176.850 177.300 0.151 0.000 1.147 46 P CA 1.581 64.662 63.100 -0.031 0.000 0.790 46 P CB 0.072 31.783 31.700 0.018 0.000 0.780 47 Y N -4.660 115.695 120.300 0.091 0.000 2.779 47 Y HA 0.644 5.194 4.550 -0.000 0.000 0.340 47 Y C 0.211 176.192 175.900 0.135 0.000 1.252 47 Y CA -1.618 56.537 58.100 0.092 0.000 1.072 47 Y CB -0.133 38.353 38.460 0.044 0.000 1.343 47 Y HN -0.096 nan 8.280 nan 0.000 0.450 48 G N 0.836 109.835 108.800 0.332 0.000 2.667 48 G HA2 0.315 4.275 3.960 -0.000 0.000 0.250 48 G HA3 0.315 4.275 3.960 -0.000 0.000 0.250 48 G C 0.344 175.225 174.900 -0.033 0.000 1.212 48 G CA -0.367 44.851 45.100 0.197 0.000 0.874 48 G HN 0.892 nan 8.290 nan 0.000 0.561 49 K N -0.253 119.829 120.400 -0.530 0.000 2.505 49 K HA 0.125 4.445 4.320 -0.000 0.000 0.192 49 K C 0.932 177.388 176.600 -0.239 0.000 1.025 49 K CA 0.777 56.705 56.287 -0.598 0.000 1.086 49 K CB 0.249 32.089 32.500 -1.100 0.000 0.840 49 K HN 0.680 nan 8.250 nan 0.000 0.514 50 K N -0.741 119.588 120.400 -0.118 0.000 1.927 50 K HA -0.050 4.270 4.320 -0.000 0.000 0.127 50 K C -0.712 175.868 176.600 -0.034 0.000 2.420 50 K CA -0.041 56.206 56.287 -0.066 0.000 1.187 50 K CB -0.499 31.953 32.500 -0.080 0.000 2.694 50 K HN 0.074 nan 8.250 nan 0.000 0.406 51 N N 2.219 120.903 118.700 -0.028 0.000 2.429 51 N HA 0.054 4.794 4.740 -0.000 0.000 0.271 51 N C -1.105 174.427 175.510 0.036 0.000 1.272 51 N CA 1.664 54.721 53.050 0.011 0.000 0.921 51 N CB 0.348 38.855 38.487 0.033 0.000 1.128 51 N HN 0.354 nan 8.380 nan 0.000 0.481 52 S N 0.626 116.333 115.700 0.012 0.000 3.697 52 S HA -0.123 4.347 4.470 -0.000 0.000 0.388 52 S C 0.656 175.272 174.600 0.026 0.000 0.941 52 S CA 0.595 58.800 58.200 0.008 0.000 1.247 52 S CB -1.726 61.489 63.200 0.024 0.000 0.904 52 S HN 0.855 nan 8.310 nan 0.000 0.518 58 R N 3.519 124.057 120.500 0.065 0.000 2.490 58 R HA 0.466 4.806 4.340 -0.000 0.000 0.278 58 R C -2.349 174.019 176.300 0.114 0.000 1.069 58 R CA -1.652 54.480 56.100 0.054 0.000 1.080 58 R CB 0.166 30.501 30.300 0.059 0.000 1.030 58 R HN 0.232 nan 8.270 nan 0.000 0.491 59 P HA -0.019 nan 4.420 nan 0.000 0.268 59 P C -0.455 177.056 177.300 0.351 0.000 1.204 59 P CA -0.060 63.190 63.100 0.251 0.000 0.768 59 P CB 0.753 32.649 31.700 0.328 0.000 0.842 60 V N 4.438 124.534 119.914 0.303 0.000 2.498 60 V HA 0.162 4.282 4.120 -0.000 0.000 0.279 60 V C 0.518 176.799 176.094 0.313 0.000 1.048 60 V CA -0.218 62.266 62.300 0.308 0.000 0.967 60 V CB 1.462 33.387 31.823 0.171 0.000 0.988 60 V HN 0.286 nan 8.190 nan 0.000 0.473 61 V N 6.007 126.096 119.914 0.292 0.000 2.443 61 V HA 0.407 4.527 4.120 -0.000 0.000 0.293 61 V C -0.649 175.556 176.094 0.184 0.000 1.021 61 V CA -0.586 61.818 62.300 0.174 0.000 0.848 61 V CB 1.550 33.343 31.823 -0.051 0.000 0.998 61 V HN 0.682 nan 8.190 nan 0.000 0.424 62 F N 6.072 126.024 119.950 0.004 0.000 2.408 62 F HA 0.697 5.224 4.527 -0.000 0.000 0.344 62 F C -0.407 175.200 175.800 -0.322 0.000 1.112 62 F CA -0.660 57.316 58.000 -0.041 0.000 1.096 62 F CB 1.037 40.082 39.000 0.075 0.000 1.129 62 F HN 0.314 nan 8.300 nan 0.000 0.486 63 L N 6.227 126.863 121.223 -0.979 0.000 2.305 63 L HA 0.428 4.768 4.340 -0.000 0.000 0.284 63 L C -0.598 175.707 176.870 -0.941 0.000 1.013 63 L CA -0.855 53.252 54.840 -1.221 0.000 0.819 63 L CB 1.445 42.413 42.059 -1.818 0.000 1.227 63 L HN 0.452 nan 8.230 nan 0.000 0.417 64 Q N 4.093 123.579 119.800 -0.522 0.000 2.347 64 Q HA 0.250 4.590 4.340 -0.000 0.000 0.262 64 Q C -0.310 175.846 176.000 0.260 0.000 0.980 64 Q CA -0.419 55.300 55.803 -0.141 0.000 0.867 64 Q CB 1.521 30.206 28.738 -0.089 0.000 1.242 64 Q HN 0.614 nan 8.270 nan 0.000 0.453 65 H N 0.354 119.628 119.070 0.339 0.000 2.598 65 H HA 0.556 5.112 4.556 -0.000 0.000 0.371 65 H C -0.023 175.339 175.328 0.056 0.000 1.468 65 H CA -0.201 55.915 56.048 0.112 0.000 1.454 65 H CB 0.719 30.439 29.762 -0.069 0.000 1.579 65 H HN 0.579 nan 8.280 nan 0.000 0.611 66 G N -0.262 108.694 108.800 0.260 0.000 2.795 66 G HA2 0.346 4.306 3.960 -0.000 0.000 0.267 66 G HA3 0.346 4.306 3.960 -0.000 0.000 0.267 66 G C -0.651 174.335 174.900 0.143 0.000 1.362 66 G CA -1.025 44.114 45.100 0.064 0.000 1.048 66 G HN 0.592 nan 8.290 nan 0.000 0.547 67 L N -0.083 121.148 121.223 0.013 0.000 2.578 67 L HA 0.100 4.440 4.340 -0.000 0.000 0.279 67 L C 1.115 177.966 176.870 -0.032 0.000 1.227 67 L CA 0.619 55.462 54.840 0.006 0.000 0.900 67 L CB -0.267 41.682 42.059 -0.184 0.000 1.144 67 L HN 0.579 nan 8.230 nan 0.000 0.496 68 L N 3.227 124.456 121.223 0.010 0.000 4.137 68 L HA -0.345 3.995 4.340 -0.000 0.000 0.421 68 L C 0.701 177.525 176.870 -0.076 0.000 1.162 68 L CA 0.684 55.513 54.840 -0.018 0.000 0.978 68 L CB -2.051 39.974 42.059 -0.057 0.000 1.957 68 L HN 0.887 nan 8.230 nan 0.000 0.978 69 A N -0.980 121.760 122.820 -0.134 0.000 3.158 69 A HA 0.889 5.209 4.320 -0.000 0.000 0.217 69 A C 0.267 177.505 177.584 -0.578 0.000 1.469 69 A CA 0.450 52.309 52.037 -0.298 0.000 0.885 69 A CB 1.560 20.384 19.000 -0.293 0.000 1.662 69 A HN 0.203 nan 8.150 nan 0.000 0.512 70 S N -3.323 111.977 115.700 -0.667 0.000 2.556 70 S HA 0.524 4.994 4.470 -0.000 0.000 0.271 70 S C 0.417 174.880 174.600 -0.229 0.000 1.135 70 S CA 0.273 58.171 58.200 -0.504 0.000 0.858 70 S CB 1.420 64.577 63.200 -0.071 0.000 1.114 70 S HN 1.823 nan 8.310 nan 0.000 0.468 71 A N 1.838 124.766 122.820 0.181 0.000 2.172 71 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 71 A C 1.960 179.652 177.584 0.180 0.000 1.154 71 A CA 1.939 54.194 52.037 0.362 0.000 0.701 71 A CB -1.346 17.871 19.000 0.362 0.000 0.789 71 A HN 1.324 nan 8.150 nan 0.000 0.465 72 T N -2.229 112.385 114.554 0.100 0.000 3.113 72 T HA -0.083 4.267 4.350 -0.000 0.000 0.263 72 T C 1.383 176.053 174.700 -0.049 0.000 1.143 72 T CA 0.966 63.091 62.100 0.042 0.000 1.090 72 T CB -0.520 68.370 68.868 0.036 0.000 0.922 72 T HN 0.401 nan 8.240 nan 0.000 0.521 73 N N 1.578 120.152 118.700 -0.209 0.000 2.104 73 N HA -0.085 4.655 4.740 -0.000 0.000 0.190 73 N C 0.963 176.200 175.510 -0.454 0.000 1.024 73 N CA 1.330 54.120 53.050 -0.434 0.000 0.853 73 N CB -0.603 37.319 38.487 -0.943 0.000 1.008 73 N HN 0.743 nan 8.380 nan 0.000 0.424 74 W N -0.060 121.093 121.300 -0.245 0.000 2.961 74 W HA 0.203 4.863 4.660 -0.000 0.000 0.240 74 W C 1.070 177.288 176.519 -0.502 0.000 1.305 74 W CA -0.405 56.719 57.345 -0.368 0.000 1.465 74 W CB -0.025 29.211 29.460 -0.373 0.000 1.135 74 W HN -0.026 nan 8.180 nan 0.000 0.688 75 I N -0.671 119.751 120.570 -0.247 0.000 4.442 75 I HA -0.043 4.127 4.170 -0.000 0.000 0.331 75 I C 2.007 178.016 176.117 -0.179 0.000 1.364 75 I CA 0.342 61.326 61.300 -0.528 0.000 1.207 75 I CB -0.145 37.618 38.000 -0.395 0.000 1.298 75 I HN -0.147 nan 8.210 nan 0.000 0.463 76 S N -0.319 115.376 115.700 -0.010 0.000 2.603 76 S HA 0.156 4.626 4.470 -0.000 0.000 0.229 76 S C 1.059 175.779 174.600 0.200 0.000 0.972 76 S CA 0.314 58.601 58.200 0.145 0.000 0.935 76 S CB -0.306 63.076 63.200 0.303 0.000 0.769 76 S HN 0.305 nan 8.310 nan 0.000 0.536 77 N N 0.749 119.530 118.700 0.135 0.000 3.254 77 N HA 0.523 5.263 4.740 -0.000 0.000 0.344 77 N C -0.321 175.165 175.510 -0.040 0.000 1.417 77 N CA -0.631 52.488 53.050 0.114 0.000 0.646 77 N CB -0.063 38.492 38.487 0.114 0.000 1.493 77 N HN 0.163 nan 8.380 nan 0.000 0.547 78 L N 2.160 123.298 121.223 -0.142 0.000 2.421 78 L HA 0.317 4.657 4.340 -0.000 0.000 0.263 78 L C -1.205 175.440 176.870 -0.376 0.000 1.122 78 L CA -1.440 53.115 54.840 -0.474 0.000 0.804 78 L CB 0.938 42.865 42.059 -0.220 0.000 1.150 78 L HN 0.376 nan 8.230 nan 0.000 0.457 79 P HA -0.132 nan 4.420 nan 0.000 0.225 79 P C 0.485 177.786 177.300 0.001 0.000 1.148 79 P CA 1.096 64.060 63.100 -0.227 0.000 0.779 79 P CB -0.044 31.475 31.700 -0.302 0.000 0.780 80 N N 0.748 119.427 118.700 -0.035 0.000 2.398 80 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 80 N C 0.522 176.073 175.510 0.067 0.000 1.122 80 N CA 0.196 53.265 53.050 0.031 0.000 0.866 80 N CB -1.238 37.262 38.487 0.021 0.000 0.970 80 N HN 0.371 nan 8.380 nan 0.000 0.462 81 N N -1.946 116.798 118.700 0.073 0.000 2.381 81 N HA 0.100 4.840 4.740 -0.000 0.000 0.257 81 N C -1.246 174.373 175.510 0.183 0.000 1.409 81 N CA -0.573 52.563 53.050 0.144 0.000 0.836 81 N CB 0.287 38.838 38.487 0.107 0.000 1.384 81 N HN -0.142 nan 8.380 nan 0.000 0.490 82 S N 1.208 116.948 115.700 0.067 0.000 2.640 82 S HA 0.252 4.722 4.470 -0.000 0.000 0.320 82 S C 1.088 175.521 174.600 -0.278 0.000 1.097 82 S CA -0.764 57.383 58.200 -0.089 0.000 1.092 82 S CB 1.867 64.936 63.200 -0.217 0.000 0.988 82 S HN 0.259 nan 8.310 nan 0.000 0.470 83 L N 2.934 123.805 121.223 -0.586 0.000 2.040 83 L HA -0.344 3.996 4.340 -0.000 0.000 0.228 83 L C 2.575 179.178 176.870 -0.446 0.000 1.092 83 L CA 2.442 56.817 54.840 -0.774 0.000 0.805 83 L CB -0.607 40.882 42.059 -0.951 0.000 0.905 83 L HN 0.851 nan 8.230 nan 0.000 0.443 84 A N -0.559 122.009 122.820 -0.421 0.000 1.892 84 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 84 A C 1.901 179.335 177.584 -0.250 0.000 1.188 84 A CA 2.096 53.901 52.037 -0.387 0.000 0.631 84 A CB -0.895 17.841 19.000 -0.440 0.000 0.822 84 A HN 0.451 nan 8.150 nan 0.000 0.447 85 F N 0.143 119.915 119.950 -0.296 0.000 2.102 85 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 85 F C 2.327 178.074 175.800 -0.089 0.000 1.105 85 F CA 0.667 58.446 58.000 -0.367 0.000 1.239 85 F CB -1.041 37.636 39.000 -0.538 0.000 0.991 85 F HN 0.428 nan 8.300 nan 0.000 0.474 86 I N -0.984 119.640 120.570 0.090 0.000 2.226 86 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 86 I C 2.114 178.274 176.117 0.072 0.000 1.100 86 I CA 1.613 62.963 61.300 0.084 0.000 1.374 86 I CB -0.615 37.410 38.000 0.041 0.000 1.057 86 I HN 0.098 nan 8.210 nan 0.000 0.413 87 L N 1.216 122.427 121.223 -0.020 0.000 2.079 87 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 87 L C 3.028 180.014 176.870 0.193 0.000 1.081 87 L CA 1.531 56.369 54.840 -0.003 0.000 0.752 87 L CB -0.737 41.216 42.059 -0.177 0.000 0.896 87 L HN 0.457 nan 8.230 nan 0.000 0.433 88 A N -0.459 122.468 122.820 0.178 0.000 1.898 88 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 88 A C 1.890 179.625 177.584 0.252 0.000 1.181 88 A CA 1.751 53.935 52.037 0.245 0.000 0.620 88 A CB -0.454 18.726 19.000 0.299 0.000 0.819 88 A HN 0.358 nan 8.150 nan 0.000 0.442 89 D N 0.151 120.706 120.400 0.259 0.000 2.264 89 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 89 D C 1.862 178.243 176.300 0.135 0.000 0.966 89 D CA 1.235 55.347 54.000 0.186 0.000 0.864 89 D CB -0.210 40.699 40.800 0.180 0.000 0.933 89 D HN 0.446 nan 8.370 nan 0.000 0.499 90 A N -0.175 122.749 122.820 0.173 0.000 2.235 90 A HA 0.359 4.678 4.320 -0.000 0.000 0.208 90 A C 1.701 179.312 177.584 0.044 0.000 1.172 90 A CA 1.082 53.226 52.037 0.178 0.000 0.786 90 A CB -0.100 19.086 19.000 0.309 0.000 0.804 90 A HN 0.251 nan 8.150 nan 0.000 0.479 91 G N -2.689 106.119 108.800 0.014 0.000 2.134 91 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.209 91 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.209 91 G C -0.147 174.569 174.900 -0.308 0.000 0.993 91 G CA 0.161 45.158 45.100 -0.170 0.000 0.669 91 G HN 0.414 nan 8.290 nan 0.000 0.519 92 Y N -0.079 120.262 120.300 0.068 0.000 2.568 92 Y HA 0.643 5.193 4.550 -0.000 0.000 0.327 92 Y C 0.273 176.238 175.900 0.108 0.000 1.163 92 Y CA -1.159 56.987 58.100 0.077 0.000 1.219 92 Y CB 1.090 39.571 38.460 0.035 0.000 1.308 92 Y HN 0.044 nan 8.280 nan 0.000 0.503 93 D N 0.766 121.354 120.400 0.312 0.000 2.443 93 D HA 0.354 4.994 4.640 -0.000 0.000 0.221 93 D C -1.406 175.066 176.300 0.288 0.000 1.097 93 D CA -0.177 53.982 54.000 0.266 0.000 0.865 93 D CB 0.574 41.569 40.800 0.325 0.000 1.034 93 D HN 0.238 nan 8.370 nan 0.000 0.511 94 V N 4.359 124.345 119.914 0.120 0.000 2.406 94 V HA 0.345 4.465 4.120 -0.000 0.000 0.272 94 V C -0.313 175.750 176.094 -0.052 0.000 1.043 94 V CA -0.574 61.754 62.300 0.048 0.000 0.915 94 V CB 0.512 32.299 31.823 -0.060 0.000 0.988 94 V HN 0.478 nan 8.190 nan 0.000 0.466 95 W N 5.011 126.297 121.300 -0.023 0.000 2.532 95 W HA 0.670 5.330 4.660 -0.000 0.000 0.321 95 W C -0.494 175.877 176.519 -0.247 0.000 1.037 95 W CA -0.617 56.734 57.345 0.010 0.000 1.220 95 W CB 1.449 31.051 29.460 0.236 0.000 1.361 95 W HN 0.350 nan 8.180 nan 0.000 0.468 96 L N 4.543 125.742 121.223 -0.040 0.000 2.264 96 L HA 0.513 4.853 4.340 -0.000 0.000 0.287 96 L C 1.025 177.818 176.870 -0.128 0.000 1.039 96 L CA -0.797 53.931 54.840 -0.188 0.000 0.829 96 L CB 0.161 42.199 42.059 -0.035 0.000 1.211 96 L HN 0.571 nan 8.230 nan 0.000 0.427 97 G N 2.504 111.003 108.800 -0.501 0.000 2.491 97 G HA2 0.036 3.996 3.960 -0.000 0.000 0.238 97 G HA3 0.036 3.996 3.960 -0.000 0.000 0.238 97 G C -0.547 174.399 174.900 0.077 0.000 1.277 97 G CA -0.243 44.786 45.100 -0.118 0.000 0.851 97 G HN 0.757 nan 8.290 nan 0.000 0.573 98 N N 0.150 118.961 118.700 0.185 0.000 2.296 98 N HA 0.411 5.151 4.740 -0.000 0.000 0.294 98 N C -0.544 175.067 175.510 0.168 0.000 1.033 98 N CA -0.556 52.626 53.050 0.220 0.000 0.839 98 N CB 1.340 39.978 38.487 0.252 0.000 1.395 98 N HN 0.413 nan 8.380 nan 0.000 0.479 99 S N 0.971 116.774 115.700 0.172 0.000 2.651 99 S HA 0.347 4.817 4.470 -0.000 0.000 0.291 99 S C -0.364 174.236 174.600 -0.000 0.000 1.141 99 S CA -0.903 57.340 58.200 0.072 0.000 1.027 99 S CB 1.029 64.281 63.200 0.086 0.000 1.043 99 S HN 0.607 nan 8.310 nan 0.000 0.530 100 R N 0.401 120.748 120.500 -0.255 0.000 2.502 100 R HA 0.395 4.735 4.340 -0.000 0.000 0.292 100 R C 0.970 177.055 176.300 -0.358 0.000 0.998 100 R CA 0.585 56.381 56.100 -0.507 0.000 1.056 100 R CB -0.637 28.882 30.300 -1.301 0.000 0.939 100 R HN 0.922 nan 8.270 nan 0.000 0.411 101 G N 2.681 111.496 108.800 0.026 0.000 2.349 101 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.213 101 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.213 101 G C -0.037 175.157 174.900 0.490 0.000 1.044 101 G CA 0.088 45.418 45.100 0.383 0.000 0.633 101 G HN 0.922 nan 8.290 nan 0.000 0.506 102 N N 0.680 119.582 118.700 0.338 0.000 2.408 102 N HA 0.441 5.181 4.740 -0.000 0.000 0.260 102 N C -0.057 175.548 175.510 0.158 0.000 1.242 102 N CA 0.130 53.340 53.050 0.267 0.000 0.959 102 N CB 0.387 39.022 38.487 0.246 0.000 1.201 102 N HN 0.090 nan 8.380 nan 0.000 0.511 103 T N 1.199 115.753 114.554 -0.000 0.000 2.819 103 T HA -0.168 4.182 4.350 -0.000 0.000 0.282 103 T C 0.021 174.639 174.700 -0.136 0.000 1.013 103 T CA 0.497 62.394 62.100 -0.339 0.000 1.159 103 T CB -0.473 67.942 68.868 -0.755 0.000 1.007 103 T HN 0.653 nan 8.240 nan 0.000 0.514 104 W N -0.138 121.244 121.300 0.137 0.000 2.829 104 W HA -0.259 4.401 4.660 0.000 0.000 0.293 104 W C 0.495 177.087 176.519 0.121 0.000 1.133 104 W CA 0.289 57.702 57.345 0.112 0.000 0.572 104 W CB -2.334 27.186 29.460 0.100 0.000 2.175 104 W HN 0.871 nan 8.180 nan 0.000 1.311 105 A N -0.218 122.748 122.820 0.244 0.000 2.573 105 A HA 0.504 4.824 4.320 -0.000 0.000 0.269 105 A C 0.865 178.610 177.584 0.269 0.000 0.901 105 A CA -0.436 51.741 52.037 0.233 0.000 1.066 105 A CB 0.272 19.397 19.000 0.207 0.000 1.221 105 A HN 0.114 nan 8.150 nan 0.000 0.483 106 R N 0.859 121.478 120.500 0.197 0.000 3.335 106 R HA 0.389 4.729 4.340 -0.000 0.000 0.337 106 R C -0.554 175.711 176.300 -0.058 0.000 1.283 106 R CA -0.055 56.107 56.100 0.104 0.000 1.246 106 R CB 0.442 30.720 30.300 -0.037 0.000 1.464 106 R HN 0.311 nan 8.270 nan 0.000 0.607 107 R N 0.606 121.228 120.500 0.202 0.000 2.707 107 R HA 0.385 4.725 4.340 -0.000 0.000 0.272 107 R C -1.177 175.225 176.300 0.170 0.000 1.011 107 R CA -0.946 55.215 56.100 0.102 0.000 0.893 107 R CB 2.286 32.610 30.300 0.040 0.000 1.233 107 R HN 0.091 nan 8.270 nan 0.000 0.464 108 N N 2.073 120.759 118.700 -0.024 0.000 2.367 108 N HA 0.159 4.899 4.740 -0.000 0.000 0.278 108 N C 0.508 175.757 175.510 -0.436 0.000 1.117 108 N CA -0.374 52.480 53.050 -0.327 0.000 0.867 108 N CB 1.875 39.971 38.487 -0.651 0.000 1.649 108 N HN 0.527 nan 8.380 nan 0.000 0.479 109 L N 1.960 122.822 121.223 -0.602 0.000 2.187 109 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 109 L C 0.781 177.105 176.870 -0.910 0.000 1.100 109 L CA 1.532 55.889 54.840 -0.804 0.000 0.765 109 L CB -0.366 40.981 42.059 -1.186 0.000 0.904 109 L HN 0.599 nan 8.230 nan 0.000 0.437 110 Y N -2.398 117.600 120.300 -0.504 0.000 2.445 110 Y HA 0.217 4.767 4.550 -0.000 0.000 0.247 110 Y C -0.126 175.633 175.900 -0.235 0.000 1.129 110 Y CA -1.119 56.749 58.100 -0.387 0.000 1.251 110 Y CB 0.161 38.415 38.460 -0.343 0.000 1.176 110 Y HN 0.042 nan 8.280 nan 0.000 0.522 111 Y N -3.196 117.156 120.300 0.086 0.000 2.624 111 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 111 Y C -0.350 175.608 175.900 0.097 0.000 1.155 111 Y CA -2.349 55.813 58.100 0.104 0.000 1.046 111 Y CB 0.789 39.332 38.460 0.139 0.000 1.316 111 Y HN -0.271 nan 8.280 nan 0.000 0.457 112 S N 0.614 116.475 115.700 0.268 0.000 2.632 112 S HA 0.439 4.909 4.470 -0.000 0.000 0.271 112 S C -2.015 172.593 174.600 0.013 0.000 1.260 112 S CA -1.685 56.575 58.200 0.099 0.000 1.010 112 S CB 0.976 64.222 63.200 0.077 0.000 0.965 112 S HN 0.560 nan 8.310 nan 0.000 0.534 113 P HA 0.013 nan 4.420 nan 0.000 0.225 113 P C 0.067 177.444 177.300 0.128 0.000 1.148 113 P CA 0.825 63.562 63.100 -0.606 0.000 0.779 113 P CB 0.043 31.464 31.700 -0.466 0.000 0.780 114 D N -1.171 119.308 120.400 0.132 0.000 2.340 114 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 114 D C 0.819 177.260 176.300 0.236 0.000 1.039 114 D CA 0.511 54.629 54.000 0.197 0.000 0.866 114 D CB -0.011 40.859 40.800 0.117 0.000 0.913 114 D HN 0.264 nan 8.370 nan 0.000 0.523 115 S N -0.709 115.158 115.700 0.279 0.000 2.687 115 S HA 0.310 4.780 4.470 -0.000 0.000 0.283 115 S C 1.364 176.178 174.600 0.355 0.000 1.170 115 S CA -0.782 57.576 58.200 0.265 0.000 1.008 115 S CB 2.193 65.530 63.200 0.229 0.000 1.026 115 S HN -0.157 nan 8.310 nan 0.000 0.541 116 V N 1.112 121.173 119.914 0.246 0.000 2.453 116 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 116 V C 2.735 178.953 176.094 0.207 0.000 1.048 116 V CA 2.033 64.482 62.300 0.248 0.000 1.049 116 V CB -1.171 30.742 31.823 0.149 0.000 0.672 116 V HN 1.049 nan 8.190 nan 0.000 0.457 117 E N -0.186 120.046 120.200 0.054 0.000 2.118 117 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 117 E C 2.047 178.490 176.600 -0.261 0.000 0.992 117 E CA 1.511 57.803 56.400 -0.181 0.000 0.804 117 E CB -0.181 29.239 29.700 -0.466 0.000 0.741 117 E HN 0.578 nan 8.360 nan 0.000 0.458 118 F N -0.314 119.525 119.950 -0.185 0.000 2.095 118 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 118 F C 1.159 177.026 175.800 0.112 0.000 1.104 118 F CA 1.711 59.708 58.000 -0.005 0.000 1.232 118 F CB -0.244 38.705 39.000 -0.084 0.000 0.987 118 F HN 0.083 nan 8.300 nan 0.000 0.475 119 W N 0.164 121.692 121.300 0.379 0.000 3.345 119 W HA 0.392 5.052 4.660 -0.000 0.000 0.282 119 W C 1.263 177.647 176.519 -0.225 0.000 1.302 119 W CA 0.319 57.741 57.345 0.128 0.000 1.724 119 W CB -0.773 28.755 29.460 0.113 0.000 1.104 119 W HN 0.000 nan 8.180 nan 0.000 0.694 120 A N 1.641 124.530 122.820 0.116 0.000 3.051 120 A HA 0.363 4.683 4.320 -0.000 0.000 0.257 120 A C -0.622 176.992 177.584 0.049 0.000 1.785 120 A CA 0.190 52.252 52.037 0.042 0.000 1.420 120 A CB -1.816 17.283 19.000 0.164 0.000 1.063 120 A HN 0.255 nan 8.150 nan 0.000 0.630 121 F N -1.502 118.378 119.950 -0.117 0.000 2.662 121 F HA 0.831 5.358 4.527 -0.000 0.000 0.312 121 F C -0.125 175.494 175.800 -0.302 0.000 1.113 121 F CA -0.627 57.258 58.000 -0.192 0.000 0.951 121 F CB 0.915 39.808 39.000 -0.178 0.000 1.344 121 F HN 0.125 nan 8.300 nan 0.000 0.462 122 S N 0.267 115.929 115.700 -0.064 0.000 2.840 122 S HA 0.480 4.950 4.470 -0.000 0.000 0.307 122 S C 0.320 174.930 174.600 0.018 0.000 1.180 122 S CA -0.306 57.780 58.200 -0.190 0.000 0.846 122 S CB 0.645 63.527 63.200 -0.529 0.000 1.233 122 S HN 1.003 nan 8.310 nan 0.000 0.548 123 F N 0.533 120.498 119.950 0.025 0.000 2.408 123 F HA 0.111 4.638 4.527 -0.000 0.000 0.300 123 F C 1.401 177.216 175.800 0.025 0.000 1.090 123 F CA 0.771 58.771 58.000 -0.000 0.000 1.427 123 F CB -1.232 37.705 39.000 -0.105 0.000 1.070 123 F HN 0.341 nan 8.300 nan 0.000 0.549 124 D N 1.429 121.821 120.400 -0.014 0.000 2.103 124 D HA -0.186 4.453 4.640 -0.000 0.000 0.190 124 D C 2.005 178.368 176.300 0.104 0.000 0.997 124 D CA 1.975 56.055 54.000 0.133 0.000 0.833 124 D CB -0.413 40.493 40.800 0.178 0.000 0.961 124 D HN 0.348 nan 8.370 nan 0.000 0.447 125 E N -0.038 120.237 120.200 0.125 0.000 2.110 125 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 125 E C 2.242 178.877 176.600 0.059 0.000 0.988 125 E CA 0.650 57.141 56.400 0.151 0.000 0.804 125 E CB -0.229 29.591 29.700 0.199 0.000 0.745 125 E HN 0.360 nan 8.360 nan 0.000 0.458 126 M N -0.204 119.415 119.600 0.032 0.000 2.117 126 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 126 M C 2.282 178.569 176.300 -0.020 0.000 1.065 126 M CA 1.736 57.035 55.300 -0.002 0.000 1.114 126 M CB -0.257 32.373 32.600 0.051 0.000 1.361 126 M HN 0.183 nan 8.290 nan 0.000 0.408 127 A N 0.095 122.895 122.820 -0.032 0.000 1.897 127 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 127 A C 2.143 179.634 177.584 -0.154 0.000 1.181 127 A CA 1.732 53.700 52.037 -0.116 0.000 0.620 127 A CB -0.531 18.388 19.000 -0.136 0.000 0.821 127 A HN 0.434 nan 8.150 nan 0.000 0.443 128 K N -2.380 117.903 120.400 -0.195 0.000 2.103 128 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 128 K C 1.391 177.690 176.600 -0.502 0.000 1.052 128 K CA 1.518 57.569 56.287 -0.392 0.000 0.945 128 K CB -0.137 32.016 32.500 -0.579 0.000 0.722 128 K HN 0.549 nan 8.250 nan 0.000 0.443 129 Y N -0.104 120.192 120.300 -0.006 0.000 2.569 129 Y HA 0.121 4.671 4.550 -0.000 0.000 0.278 129 Y C 1.801 177.684 175.900 -0.029 0.000 1.130 129 Y CA 0.057 58.152 58.100 -0.008 0.000 1.280 129 Y CB -0.492 37.970 38.460 0.003 0.000 1.379 129 Y HN -0.014 nan 8.280 nan 0.000 0.508 130 D N 0.766 121.233 120.400 0.112 0.000 2.103 130 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 130 D C 2.274 178.589 176.300 0.025 0.000 0.997 130 D CA 1.494 55.520 54.000 0.043 0.000 0.833 130 D CB -0.509 40.287 40.800 -0.007 0.000 0.961 130 D HN 0.142 nan 8.370 nan 0.000 0.447 131 L N 0.155 121.369 121.223 -0.016 0.000 1.970 131 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 131 L C -0.620 176.180 176.870 -0.116 0.000 1.071 131 L CA 1.591 56.382 54.840 -0.083 0.000 0.751 131 L CB -1.212 40.762 42.059 -0.141 0.000 0.889 131 L HN 0.103 nan 8.230 nan 0.000 0.432 132 P HA -0.214 nan 4.420 nan 0.000 0.214 132 P C 1.408 178.685 177.300 -0.039 0.000 1.163 132 P CA 2.062 65.125 63.100 -0.062 0.000 0.889 132 P CB -0.099 31.582 31.700 -0.031 0.000 0.790 133 A N -0.876 121.953 122.820 0.014 0.000 1.859 133 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 133 A C 2.298 179.895 177.584 0.021 0.000 1.198 133 A CA 2.957 55.019 52.037 0.042 0.000 0.629 133 A CB -2.020 17.026 19.000 0.077 0.000 0.830 133 A HN 0.191 nan 8.150 nan 0.000 0.446 134 T N 0.174 114.719 114.554 -0.016 0.000 2.720 134 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 134 T C 1.807 176.422 174.700 -0.141 0.000 1.037 134 T CA 1.615 63.689 62.100 -0.044 0.000 1.144 134 T CB -0.405 68.472 68.868 0.015 0.000 0.864 134 T HN 0.410 nan 8.240 nan 0.000 0.444 135 I N 0.875 121.298 120.570 -0.246 0.000 2.286 135 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 135 I C 2.361 178.362 176.117 -0.193 0.000 1.104 135 I CA 1.043 62.153 61.300 -0.317 0.000 1.397 135 I CB -0.294 37.494 38.000 -0.353 0.000 1.072 135 I HN 0.115 nan 8.210 nan 0.000 0.417 136 D N 0.772 121.109 120.400 -0.104 0.000 2.116 136 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 136 D C 1.909 178.178 176.300 -0.053 0.000 0.998 136 D CA 1.468 55.426 54.000 -0.068 0.000 0.836 136 D CB -0.439 40.350 40.800 -0.017 0.000 0.951 136 D HN 0.242 nan 8.370 nan 0.000 0.449 137 F N 1.412 121.265 119.950 -0.162 0.000 2.069 137 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 137 F C 2.271 177.892 175.800 -0.299 0.000 1.113 137 F CA 1.303 59.205 58.000 -0.163 0.000 1.214 137 F CB -0.429 38.510 39.000 -0.101 0.000 0.978 137 F HN -0.101 nan 8.300 nan 0.000 0.474 138 I N -0.583 119.915 120.570 -0.120 0.000 2.163 138 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 138 I C 2.316 178.175 176.117 -0.430 0.000 1.085 138 I CA 1.319 62.268 61.300 -0.586 0.000 1.347 138 I CB -0.784 36.661 38.000 -0.926 0.000 1.044 138 I HN 0.046 nan 8.210 nan 0.000 0.408 139 V N 1.110 120.842 119.914 -0.303 0.000 2.233 139 V HA -0.364 3.756 4.120 -0.000 0.000 0.247 139 V C 2.567 178.537 176.094 -0.207 0.000 1.050 139 V CA 2.385 64.554 62.300 -0.218 0.000 1.010 139 V CB -0.735 30.985 31.823 -0.171 0.000 0.637 139 V HN 0.430 nan 8.190 nan 0.000 0.444 140 K N -0.251 120.014 120.400 -0.226 0.000 2.113 140 K HA -0.267 4.052 4.320 -0.000 0.000 0.208 140 K C 2.332 178.772 176.600 -0.266 0.000 1.047 140 K CA 1.665 57.816 56.287 -0.226 0.000 0.928 140 K CB -0.144 32.214 32.500 -0.237 0.000 0.716 140 K HN 0.175 nan 8.250 nan 0.000 0.446 141 K N 0.150 120.317 120.400 -0.389 0.000 2.103 141 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 141 K C 1.893 178.412 176.600 -0.135 0.000 1.052 141 K CA 1.886 57.971 56.287 -0.338 0.000 0.945 141 K CB -0.120 32.076 32.500 -0.507 0.000 0.722 141 K HN 0.460 nan 8.250 nan 0.000 0.443 142 T N -3.815 110.672 114.554 -0.112 0.000 3.057 142 T HA 0.179 4.529 4.350 -0.000 0.000 0.254 142 T C 1.417 176.102 174.700 -0.025 0.000 1.094 142 T CA 0.843 62.938 62.100 -0.009 0.000 1.088 142 T CB 0.263 69.153 68.868 0.037 0.000 0.934 142 T HN 0.281 nan 8.240 nan 0.000 0.497 143 G N 1.241 110.001 108.800 -0.068 0.000 2.245 143 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 143 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 143 G C 0.121 174.994 174.900 -0.045 0.000 0.985 143 G CA 0.050 45.118 45.100 -0.053 0.000 0.625 143 G HN 0.614 nan 8.290 nan 0.000 0.536 144 Q N -0.011 119.765 119.800 -0.041 0.000 2.311 144 Q HA 0.331 4.670 4.340 -0.000 0.000 0.272 144 Q C 1.185 177.148 176.000 -0.061 0.000 1.012 144 Q CA 0.321 56.105 55.803 -0.032 0.000 0.891 144 Q CB 1.446 30.178 28.738 -0.010 0.000 1.201 144 Q HN 0.328 nan 8.270 nan 0.000 0.391 145 K N 1.778 122.145 120.400 -0.054 0.000 2.305 145 K HA 0.005 4.325 4.320 -0.000 0.000 0.199 145 K C 0.211 176.758 176.600 -0.089 0.000 1.047 145 K CA 1.048 57.293 56.287 -0.070 0.000 0.976 145 K CB 0.648 33.114 32.500 -0.055 0.000 0.765 145 K HN 0.502 nan 8.250 nan 0.000 0.474 146 Q N -0.466 119.284 119.800 -0.083 0.000 2.495 146 Q HA 0.514 4.854 4.340 -0.000 0.000 0.287 146 Q C -1.370 174.567 176.000 -0.105 0.000 1.078 146 Q CA -1.254 54.480 55.803 -0.115 0.000 0.793 146 Q CB 2.099 30.762 28.738 -0.124 0.000 1.459 146 Q HN 0.053 nan 8.270 nan 0.000 0.422 147 L N -3.009 118.128 121.223 -0.145 0.000 2.502 147 L HA 0.611 4.951 4.340 -0.000 0.000 0.253 147 L C -1.115 175.667 176.870 -0.146 0.000 1.070 147 L CA -0.924 53.870 54.840 -0.076 0.000 0.871 147 L CB 1.678 43.724 42.059 -0.022 0.000 1.487 147 L HN 0.502 nan 8.230 nan 0.000 0.408 148 H N 0.373 119.518 119.070 0.125 0.000 2.476 148 H HA 0.350 4.906 4.556 -0.000 0.000 0.328 148 H C -1.683 173.795 175.328 0.250 0.000 1.073 148 H CA -0.197 55.967 56.048 0.193 0.000 1.229 148 H CB 1.747 31.613 29.762 0.173 0.000 1.432 148 H HN 0.705 nan 8.280 nan 0.000 0.477 149 Y N 3.245 123.694 120.300 0.247 0.000 2.335 149 Y HA 0.312 4.862 4.550 -0.000 0.000 0.339 149 Y C -0.933 175.140 175.900 0.288 0.000 0.987 149 Y CA -0.580 57.649 58.100 0.215 0.000 1.140 149 Y CB 0.857 39.375 38.460 0.096 0.000 1.173 149 Y HN 0.292 nan 8.280 nan 0.000 0.486 150 V N 6.376 126.055 119.914 -0.391 0.000 2.376 150 V HA 0.643 4.763 4.120 -0.000 0.000 0.287 150 V C 0.136 175.896 176.094 -0.555 0.000 1.015 150 V CA -0.480 61.648 62.300 -0.287 0.000 0.834 150 V CB 1.289 32.871 31.823 -0.401 0.000 1.001 150 V HN 0.975 nan 8.190 nan 0.000 0.428 151 G N 2.482 111.164 108.800 -0.197 0.000 2.448 151 G HA2 0.601 4.561 3.960 -0.000 0.000 0.324 151 G HA3 0.601 4.561 3.960 -0.000 0.000 0.324 151 G C -1.275 173.745 174.900 0.201 0.000 1.203 151 G CA -0.407 44.657 45.100 -0.060 0.000 0.954 151 G HN 0.751 nan 8.290 nan 0.000 0.480 152 H N 1.312 120.455 119.070 0.122 0.000 2.572 152 H HA 0.541 5.097 4.556 -0.000 0.000 0.359 152 H C 0.666 175.936 175.328 -0.096 0.000 1.134 152 H CA 0.300 56.340 56.048 -0.012 0.000 1.187 152 H CB 2.056 31.757 29.762 -0.101 0.000 1.597 152 H HN 0.836 nan 8.280 nan 0.000 0.524 153 S N 2.269 117.438 115.700 -0.885 0.000 4.054 153 S HA -0.389 4.081 4.470 -0.000 0.000 0.618 153 S C 1.696 176.140 174.600 -0.261 0.000 2.026 153 S CA 1.938 59.752 58.200 -0.643 0.000 4.205 153 S CB -1.378 61.286 63.200 -0.892 0.000 0.233 153 S HN 0.935 nan 8.310 nan 0.000 0.612 154 Q N 0.987 120.686 119.800 -0.169 0.000 2.308 154 Q HA -0.112 4.228 4.340 -0.000 0.000 0.209 154 Q C 2.114 178.078 176.000 -0.061 0.000 0.985 154 Q CA 1.906 57.685 55.803 -0.040 0.000 0.881 154 Q CB -1.115 27.682 28.738 0.097 0.000 0.917 154 Q HN 0.787 nan 8.270 nan 0.000 0.443 155 G N -0.027 108.737 108.800 -0.061 0.000 2.442 155 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 155 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 155 G C 1.453 176.331 174.900 -0.037 0.000 1.141 155 G CA 1.451 46.536 45.100 -0.024 0.000 0.763 155 G HN 0.582 nan 8.290 nan 0.000 0.554 156 T N -1.852 112.650 114.554 -0.087 0.000 2.857 156 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 156 T C 2.375 176.709 174.700 -0.611 0.000 1.048 156 T CA 2.144 64.139 62.100 -0.175 0.000 1.139 156 T CB -0.719 68.027 68.868 -0.204 0.000 0.874 156 T HN 0.268 nan 8.240 nan 0.000 0.455 157 T N 0.606 114.949 114.554 -0.351 0.000 2.915 157 T HA 0.086 4.436 4.350 -0.000 0.000 0.269 157 T C 1.952 176.544 174.700 -0.180 0.000 1.071 157 T CA 0.695 62.675 62.100 -0.199 0.000 1.132 157 T CB -0.744 68.042 68.868 -0.136 0.000 0.878 157 T HN 0.497 nan 8.240 nan 0.000 0.479 158 I N 1.064 121.503 120.570 -0.218 0.000 2.202 158 I HA -0.001 4.169 4.170 -0.000 0.000 0.242 158 I C 2.928 178.785 176.117 -0.435 0.000 1.091 158 I CA 1.303 62.479 61.300 -0.206 0.000 1.368 158 I CB -0.795 37.135 38.000 -0.116 0.000 1.058 158 I HN 0.447 nan 8.210 nan 0.000 0.410 159 G N 0.841 109.258 108.800 -0.638 0.000 2.446 159 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 159 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 159 G C 1.443 175.884 174.900 -0.765 0.000 1.168 159 G CA 0.533 44.823 45.100 -1.350 0.000 0.771 159 G HN 0.162 nan 8.290 nan 0.000 0.551 160 F N 1.092 120.997 119.950 -0.075 0.000 2.091 160 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 160 F C 2.695 178.466 175.800 -0.048 0.000 1.103 160 F CA 0.462 58.524 58.000 0.103 0.000 1.228 160 F CB -0.911 38.217 39.000 0.214 0.000 0.984 160 F HN 0.092 nan 8.300 nan 0.000 0.477 161 I N -0.383 120.167 120.570 -0.033 0.000 2.142 161 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 161 I C 2.654 178.637 176.117 -0.224 0.000 1.078 161 I CA 1.266 62.354 61.300 -0.354 0.000 1.343 161 I CB -0.957 36.676 38.000 -0.612 0.000 1.046 161 I HN 0.082 nan 8.210 nan 0.000 0.405 162 A N 1.388 124.020 122.820 -0.314 0.000 1.841 162 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 162 A C 2.042 179.600 177.584 -0.043 0.000 1.199 162 A CA 1.781 53.660 52.037 -0.264 0.000 0.621 162 A CB -1.130 17.581 19.000 -0.480 0.000 0.835 162 A HN 0.368 nan 8.150 nan 0.000 0.445 163 F N 1.154 121.036 119.950 -0.113 0.000 2.408 163 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 163 F C 2.577 178.384 175.800 0.012 0.000 1.090 163 F CA 0.906 58.869 58.000 -0.061 0.000 1.427 163 F CB -1.034 37.947 39.000 -0.032 0.000 1.070 163 F HN 0.363 nan 8.300 nan 0.000 0.549 164 S N -1.824 113.990 115.700 0.190 0.000 2.540 164 S HA 0.059 4.529 4.470 -0.000 0.000 0.218 164 S C 1.249 175.902 174.600 0.088 0.000 0.977 164 S CA 0.521 58.807 58.200 0.142 0.000 0.918 164 S CB -0.574 62.717 63.200 0.152 0.000 0.806 164 S HN 0.373 nan 8.310 nan 0.000 0.496 165 T N -2.468 112.125 114.554 0.065 0.000 3.041 165 T HA 0.322 4.672 4.350 -0.000 0.000 0.276 165 T C 0.088 174.803 174.700 0.027 0.000 0.948 165 T CA -0.367 61.759 62.100 0.044 0.000 0.885 165 T CB -0.151 68.741 68.868 0.040 0.000 1.175 165 T HN 0.238 nan 8.240 nan 0.000 0.529 166 N N 2.574 121.294 118.700 0.033 0.000 2.841 166 N HA 0.331 5.071 4.740 -0.000 0.000 0.257 166 N C -1.956 173.564 175.510 0.018 0.000 1.396 166 N CA -2.225 50.835 53.050 0.016 0.000 0.823 166 N CB 1.949 40.439 38.487 0.004 0.000 1.162 166 N HN 0.040 nan 8.380 nan 0.000 0.503 167 P HA -0.210 nan 4.420 nan 0.000 0.216 167 P C 1.179 178.461 177.300 -0.030 0.000 1.157 167 P CA 1.549 64.646 63.100 -0.006 0.000 0.880 167 P CB 0.102 31.800 31.700 -0.005 0.000 0.791 168 S N -0.236 115.446 115.700 -0.030 0.000 2.399 168 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 168 S C 2.210 176.770 174.600 -0.067 0.000 1.022 168 S CA 0.807 58.980 58.200 -0.045 0.000 0.983 168 S CB -1.584 61.595 63.200 -0.035 0.000 0.803 168 S HN 0.098 nan 8.310 nan 0.000 0.480 169 L N 1.074 122.262 121.223 -0.058 0.000 2.068 169 L HA 0.071 4.411 4.340 -0.000 0.000 0.204 169 L C 2.911 179.687 176.870 -0.157 0.000 1.076 169 L CA 1.269 56.062 54.840 -0.080 0.000 0.753 169 L CB -0.969 41.079 42.059 -0.019 0.000 0.910 169 L HN 0.435 nan 8.230 nan 0.000 0.439 170 A N 0.143 122.885 122.820 -0.129 0.000 1.917 170 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 170 A C 2.305 179.726 177.584 -0.271 0.000 1.182 170 A CA 2.201 54.080 52.037 -0.263 0.000 0.633 170 A CB -0.621 18.329 19.000 -0.084 0.000 0.819 170 A HN 0.456 nan 8.150 nan 0.000 0.448 171 K N -0.274 120.026 120.400 -0.166 0.000 2.211 171 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 171 K C 1.903 178.400 176.600 -0.172 0.000 1.047 171 K CA 1.328 57.530 56.287 -0.142 0.000 0.935 171 K CB -0.123 32.319 32.500 -0.096 0.000 0.728 171 K HN 0.540 nan 8.250 nan 0.000 0.452 172 R N -0.127 120.248 120.500 -0.208 0.000 2.275 172 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 172 R C 0.002 176.147 176.300 -0.259 0.000 0.989 172 R CA 0.220 56.195 56.100 -0.208 0.000 1.016 172 R CB 0.043 30.225 30.300 -0.196 0.000 0.918 172 R HN 0.048 nan 8.270 nan 0.000 0.473 173 I N 2.456 122.809 120.570 -0.362 0.000 2.304 173 I HA 0.010 4.180 4.170 -0.000 0.000 0.291 173 I C 1.429 177.376 176.117 -0.283 0.000 1.018 173 I CA -0.057 61.007 61.300 -0.393 0.000 1.260 173 I CB 1.638 39.178 38.000 -0.767 0.000 1.390 173 I HN 0.030 nan 8.210 nan 0.000 0.475 174 K N 2.932 123.180 120.400 -0.253 0.000 2.242 174 K HA 0.221 4.541 4.320 -0.000 0.000 0.200 174 K C -0.180 176.363 176.600 -0.095 0.000 1.050 174 K CA 0.592 56.766 56.287 -0.187 0.000 0.981 174 K CB 0.214 32.577 32.500 -0.228 0.000 0.795 174 K HN 0.503 nan 8.250 nan 0.000 0.477 175 T N 1.121 115.648 114.554 -0.046 0.000 2.993 175 T HA 0.309 4.659 4.350 -0.000 0.000 0.312 175 T C -2.019 172.719 174.700 0.062 0.000 1.115 175 T CA -0.691 61.398 62.100 -0.017 0.000 1.027 175 T CB 1.454 70.314 68.868 -0.013 0.000 1.116 175 T HN 0.114 nan 8.240 nan 0.000 0.464 176 F N 4.053 123.915 119.950 -0.147 0.000 2.361 176 F HA 0.581 5.108 4.527 -0.000 0.000 0.364 176 F C -1.559 174.212 175.800 -0.049 0.000 1.117 176 F CA -2.350 55.713 58.000 0.104 0.000 1.071 176 F CB 0.125 39.267 39.000 0.235 0.000 1.188 176 F HN 0.525 nan 8.300 nan 0.000 0.464 177 Y N 4.722 125.449 120.300 0.712 0.000 2.367 177 Y HA 0.607 5.157 4.550 -0.000 0.000 0.342 177 Y C 0.261 176.447 175.900 0.477 0.000 0.979 177 Y CA -0.792 57.605 58.100 0.495 0.000 1.161 177 Y CB 1.163 39.792 38.460 0.282 0.000 1.155 177 Y HN 0.702 nan 8.280 nan 0.000 0.503 178 A N 5.776 128.858 122.820 0.436 0.000 2.273 178 A HA 0.712 5.032 4.320 -0.000 0.000 0.315 178 A C -0.973 176.759 177.584 0.246 0.000 1.256 178 A CA -0.687 51.516 52.037 0.276 0.000 0.851 178 A CB 0.193 19.167 19.000 -0.043 0.000 1.172 178 A HN 0.813 nan 8.150 nan 0.000 0.508 179 L N 2.238 123.527 121.223 0.110 0.000 2.287 179 L HA 0.583 4.923 4.340 -0.000 0.000 0.287 179 L C 0.905 177.556 176.870 -0.364 0.000 1.022 179 L CA -0.268 54.464 54.840 -0.179 0.000 0.814 179 L CB 1.514 43.509 42.059 -0.108 0.000 1.217 179 L HN 1.156 nan 8.230 nan 0.000 0.420 180 A N 3.745 126.201 122.820 -0.605 0.000 2.578 180 A HA -0.102 4.218 4.320 -0.000 0.000 0.298 180 A C -2.116 175.388 177.584 -0.132 0.000 1.472 180 A CA -0.556 51.274 52.037 -0.344 0.000 0.734 180 A CB -1.855 16.910 19.000 -0.393 0.000 1.091 180 A HN 0.530 nan 8.150 nan 0.000 0.426 181 P HA 0.321 nan 4.420 nan 0.000 0.267 181 P C -0.215 177.113 177.300 0.048 0.000 1.201 181 P CA 0.292 63.422 63.100 0.050 0.000 0.775 181 P CB 1.077 32.858 31.700 0.135 0.000 0.854 182 V N 1.357 121.336 119.914 0.107 0.000 2.614 182 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 182 V C 0.729 176.818 176.094 -0.009 0.000 1.031 182 V CA -0.056 62.245 62.300 0.002 0.000 0.899 182 V CB 0.880 32.630 31.823 -0.122 0.000 1.037 182 V HN 0.737 nan 8.190 nan 0.000 0.456 183 A N 3.575 126.265 122.820 -0.217 0.000 1.970 183 A HA 0.511 4.831 4.320 -0.000 0.000 0.204 183 A C 1.048 178.314 177.584 -0.530 0.000 1.325 183 A CA 1.136 52.693 52.037 -0.800 0.000 0.767 183 A CB 0.383 18.838 19.000 -0.908 0.000 0.949 183 A HN 0.789 nan 8.150 nan 0.000 0.481 184 T N -4.077 110.358 114.554 -0.198 0.000 2.926 184 T HA 0.587 4.937 4.350 -0.000 0.000 0.289 184 T C -0.594 174.099 174.700 -0.011 0.000 1.054 184 T CA -0.348 61.737 62.100 -0.025 0.000 1.015 184 T CB 1.826 70.680 68.868 -0.024 0.000 1.167 184 T HN 0.536 nan 8.240 nan 0.000 0.526 185 V N 1.463 121.380 119.914 0.004 0.000 2.965 185 V HA 0.296 4.416 4.120 -0.000 0.000 0.403 185 V C 0.680 176.711 176.094 -0.105 0.000 1.393 185 V CA -0.503 61.765 62.300 -0.054 0.000 1.554 185 V CB -0.191 31.602 31.823 -0.049 0.000 1.360 185 V HN 1.025 nan 8.190 nan 0.000 0.657 186 K N -0.959 119.314 120.400 -0.212 0.000 2.404 186 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 186 K C 0.113 176.376 176.600 -0.562 0.000 1.023 186 K CA 0.551 56.599 56.287 -0.399 0.000 1.094 186 K CB 0.139 32.309 32.500 -0.549 0.000 0.841 186 K HN 0.447 nan 8.250 nan 0.000 0.523 187 Y N 1.117 121.403 120.300 -0.023 0.000 2.696 187 Y HA 0.195 4.745 4.550 -0.000 0.000 0.255 187 Y C -0.000 175.881 175.900 -0.031 0.000 1.103 187 Y CA -1.044 57.044 58.100 -0.020 0.000 1.126 187 Y CB 0.479 38.931 38.460 -0.013 0.000 1.197 187 Y HN 0.064 nan 8.280 nan 0.000 0.574 188 T N -0.906 113.670 114.554 0.037 0.000 2.899 188 T HA 0.246 4.596 4.350 -0.000 0.000 0.295 188 T C 0.776 175.477 174.700 0.002 0.000 1.033 188 T CA -0.313 61.782 62.100 -0.008 0.000 1.084 188 T CB 0.997 69.810 68.868 -0.091 0.000 0.979 188 T HN 0.147 nan 8.240 nan 0.000 0.532 189 K N 1.969 122.368 120.400 -0.003 0.000 2.440 189 K HA 0.324 4.644 4.320 -0.000 0.000 0.206 189 K C 0.380 176.975 176.600 -0.008 0.000 1.025 189 K CA -0.138 56.157 56.287 0.013 0.000 1.135 189 K CB 0.348 32.868 32.500 0.034 0.000 0.856 189 K HN 0.547 nan 8.250 nan 0.000 0.502 190 S N -0.077 115.591 115.700 -0.052 0.000 2.585 190 S HA 0.243 4.713 4.470 -0.000 0.000 0.277 190 S C 1.061 175.636 174.600 -0.042 0.000 1.241 190 S CA -0.604 57.550 58.200 -0.077 0.000 1.041 190 S CB 0.568 63.670 63.200 -0.164 0.000 0.987 190 S HN 0.272 nan 8.310 nan 0.000 0.512 191 L N 4.357 125.578 121.223 -0.003 0.000 2.551 191 L HA -0.042 4.298 4.340 -0.000 0.000 0.230 191 L C 2.063 179.038 176.870 0.174 0.000 1.163 191 L CA 0.625 55.520 54.840 0.091 0.000 0.826 191 L CB -0.454 41.756 42.059 0.252 0.000 0.943 191 L HN 0.749 nan 8.230 nan 0.000 0.452 192 I N 0.093 120.694 120.570 0.052 0.000 2.700 192 I HA -0.262 3.908 4.170 -0.000 0.000 0.261 192 I C 1.817 177.955 176.117 0.034 0.000 1.219 192 I CA 0.849 62.188 61.300 0.064 0.000 1.463 192 I CB -0.092 37.852 38.000 -0.094 0.000 1.092 192 I HN 0.428 nan 8.210 nan 0.000 0.452 193 N N 1.346 120.022 118.700 -0.040 0.000 2.244 193 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 193 N C 1.518 176.894 175.510 -0.224 0.000 1.016 193 N CA 0.806 53.777 53.050 -0.131 0.000 0.866 193 N CB -0.262 38.132 38.487 -0.154 0.000 0.980 193 N HN 0.305 nan 8.380 nan 0.000 0.430 194 K N 1.327 121.632 120.400 -0.157 0.000 2.286 194 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 194 K C 1.961 178.672 176.600 0.185 0.000 1.045 194 K CA 0.407 56.632 56.287 -0.104 0.000 0.935 194 K CB -0.518 31.811 32.500 -0.285 0.000 0.737 194 K HN 0.323 nan 8.250 nan 0.000 0.460 195 L N 0.660 121.974 121.223 0.151 0.000 2.376 195 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 195 L C 2.587 179.576 176.870 0.198 0.000 1.133 195 L CA 0.507 55.472 54.840 0.208 0.000 0.816 195 L CB -0.325 41.890 42.059 0.261 0.000 0.933 195 L HN 0.174 nan 8.230 nan 0.000 0.449 196 R N 0.304 120.800 120.500 -0.007 0.000 2.193 196 R HA -0.172 4.168 4.340 -0.000 0.000 0.229 196 R C 1.497 177.854 176.300 0.095 0.000 1.110 196 R CA 1.290 57.362 56.100 -0.047 0.000 0.988 196 R CB -0.146 30.032 30.300 -0.204 0.000 0.871 196 R HN 0.188 nan 8.270 nan 0.000 0.458 197 F N 0.659 120.739 119.950 0.218 0.000 2.816 197 F HA 0.160 4.687 4.527 -0.000 0.000 0.302 197 F C 0.207 176.168 175.800 0.269 0.000 1.178 197 F CA -0.158 57.979 58.000 0.228 0.000 1.421 197 F CB 0.270 39.428 39.000 0.263 0.000 1.114 197 F HN -0.234 nan 8.300 nan 0.000 0.573 198 V N 2.668 122.857 119.914 0.457 0.000 2.487 198 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 198 V C -2.174 174.199 176.094 0.465 0.000 1.028 198 V CA -1.758 60.822 62.300 0.466 0.000 0.860 198 V CB 2.273 34.408 31.823 0.520 0.000 0.991 198 V HN -0.155 nan 8.190 nan 0.000 0.427 199 P HA 0.270 nan 4.420 nan 0.000 0.287 199 P C 0.323 177.859 177.300 0.393 0.000 1.270 199 P CA -0.448 62.859 63.100 0.346 0.000 0.844 199 P CB 1.836 33.673 31.700 0.228 0.000 1.068 200 Q N 2.400 122.417 119.800 0.361 0.000 2.103 200 Q HA -0.259 4.081 4.340 -0.000 0.000 0.213 200 Q C 1.715 177.765 176.000 0.084 0.000 1.008 200 Q CA 3.401 59.226 55.803 0.037 0.000 0.879 200 Q CB -0.942 27.782 28.738 -0.023 0.000 0.946 200 Q HN 0.453 nan 8.270 nan 0.000 0.413 201 S N 0.683 116.453 115.700 0.118 0.000 2.380 201 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 201 S C 1.841 176.544 174.600 0.171 0.000 1.050 201 S CA 1.694 59.962 58.200 0.114 0.000 1.100 201 S CB -0.687 62.570 63.200 0.094 0.000 0.984 201 S HN 0.484 nan 8.310 nan 0.000 0.434 202 L N -0.557 120.793 121.223 0.212 0.000 2.109 202 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 202 L C 2.264 179.297 176.870 0.271 0.000 1.086 202 L CA 1.067 56.056 54.840 0.247 0.000 0.760 202 L CB -0.264 41.936 42.059 0.236 0.000 0.910 202 L HN 0.239 nan 8.230 nan 0.000 0.437 203 F N 0.976 121.028 119.950 0.171 0.000 2.095 203 F HA -0.327 4.200 4.527 -0.000 0.000 0.298 203 F C 2.689 178.595 175.800 0.178 0.000 1.104 203 F CA 2.135 60.276 58.000 0.234 0.000 1.232 203 F CB -0.061 39.013 39.000 0.125 0.000 0.987 203 F HN -0.049 nan 8.300 nan 0.000 0.475 204 K N -0.792 119.769 120.400 0.268 0.000 2.148 204 K HA -0.220 4.099 4.320 -0.000 0.000 0.204 204 K C 2.196 178.835 176.600 0.066 0.000 1.050 204 K CA 1.395 57.773 56.287 0.151 0.000 0.942 204 K CB -0.533 32.020 32.500 0.089 0.000 0.724 204 K HN 0.308 nan 8.250 nan 0.000 0.446 205 F N 1.369 121.313 119.950 -0.009 0.000 2.234 205 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 205 F C 1.580 177.271 175.800 -0.181 0.000 1.087 205 F CA 1.093 59.055 58.000 -0.064 0.000 1.340 205 F CB 0.092 39.066 39.000 -0.043 0.000 1.031 205 F HN -0.039 nan 8.300 nan 0.000 0.500 206 I N -1.418 118.912 120.570 -0.399 0.000 2.339 206 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 206 I C 1.344 176.811 176.117 -1.083 0.000 1.096 206 I CA 1.081 61.896 61.300 -0.808 0.000 1.408 206 I CB -0.275 37.168 38.000 -0.930 0.000 1.092 206 I HN -0.008 nan 8.210 nan 0.000 0.423 207 F N 0.371 120.071 119.950 -0.416 0.000 2.724 207 F HA 0.435 4.962 4.527 -0.000 0.000 0.306 207 F C 1.470 177.226 175.800 -0.074 0.000 1.100 207 F CA 0.238 58.081 58.000 -0.263 0.000 1.255 207 F CB -0.407 38.520 39.000 -0.122 0.000 1.072 207 F HN 0.099 nan 8.300 nan 0.000 0.589 208 G N 1.220 110.061 108.800 0.069 0.000 2.645 208 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 208 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 208 G C -0.609 174.355 174.900 0.105 0.000 1.322 208 G CA 0.076 45.213 45.100 0.061 0.000 0.898 208 G HN 0.343 nan 8.290 nan 0.000 0.573 209 D N 0.251 120.691 120.400 0.066 0.000 2.541 209 D HA 0.644 5.284 4.640 -0.000 0.000 0.276 209 D C 1.005 177.300 176.300 -0.007 0.000 1.190 209 D CA 0.002 54.036 54.000 0.056 0.000 1.095 209 D CB 0.250 41.098 40.800 0.079 0.000 1.173 209 D HN 0.949 nan 8.370 nan 0.000 0.604 210 K N -1.255 119.129 120.400 -0.027 0.000 1.898 210 K HA -0.229 4.091 4.320 -0.000 0.000 0.256 210 K C -0.262 175.870 176.600 -0.779 0.000 1.652 210 K CA 0.680 56.678 56.287 -0.483 0.000 0.589 210 K CB -1.418 30.808 32.500 -0.457 0.000 0.785 210 K HN 0.367 nan 8.250 nan 0.000 0.824 211 I N 1.216 121.126 120.570 -1.099 0.000 2.634 211 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 211 I C 0.482 176.220 176.117 -0.632 0.000 1.124 211 I CA -0.116 60.609 61.300 -0.958 0.000 1.417 211 I CB 0.062 37.474 38.000 -0.981 0.000 1.396 211 I HN 0.249 nan 8.210 nan 0.000 0.571 212 F N 7.128 126.708 119.950 -0.616 0.000 2.411 212 F HA 0.385 4.912 4.527 -0.000 0.000 0.355 212 F C -0.962 174.532 175.800 -0.509 0.000 1.117 212 F CA -0.201 57.559 58.000 -0.400 0.000 1.139 212 F CB 0.221 39.086 39.000 -0.224 0.000 1.120 212 F HN 0.171 nan 8.300 nan 0.000 0.493 213 Y N 6.748 126.665 120.300 -0.639 0.000 2.485 213 Y HA 0.374 4.924 4.550 -0.000 0.000 0.345 213 Y C -1.774 173.772 175.900 -0.591 0.000 0.998 213 Y CA -2.488 55.293 58.100 -0.531 0.000 1.059 213 Y CB 1.301 39.453 38.460 -0.513 0.000 1.234 213 Y HN 0.408 nan 8.280 nan 0.000 0.461 214 P HA -0.119 nan 4.420 nan 0.000 0.220 214 P C -0.070 177.507 177.300 0.461 0.000 1.148 214 P CA 1.615 64.866 63.100 0.251 0.000 0.803 214 P CB 0.261 32.124 31.700 0.271 0.000 0.782 215 H N -1.859 117.307 119.070 0.160 0.000 1.452 215 H HA -0.197 4.359 4.556 -0.000 0.000 0.090 215 H C 0.414 175.834 175.328 0.154 0.000 2.395 215 H CA 1.676 57.772 56.048 0.080 0.000 1.901 215 H CB -1.714 28.020 29.762 -0.047 0.000 2.257 215 H HN 0.176 nan 8.280 nan 0.000 0.961 216 N N 0.321 119.182 118.700 0.268 0.000 2.205 216 N HA 0.086 4.826 4.740 -0.000 0.000 0.201 216 N C 1.376 177.013 175.510 0.212 0.000 1.128 216 N CA 0.260 53.430 53.050 0.200 0.000 0.867 216 N CB 0.188 38.725 38.487 0.083 0.000 0.996 216 N HN 0.245 nan 8.380 nan 0.000 0.503 217 F N 0.964 120.973 119.950 0.099 0.000 2.141 217 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 217 F C 0.873 176.651 175.800 -0.035 0.000 1.079 217 F CA 1.731 59.705 58.000 -0.044 0.000 1.264 217 F CB -0.074 38.844 39.000 -0.137 0.000 1.011 217 F HN 0.023 nan 8.300 nan 0.000 0.487 218 F N -0.176 120.064 119.950 0.483 0.000 2.776 218 F HA 0.024 4.551 4.527 -0.000 0.000 0.300 218 F C 2.013 177.995 175.800 0.304 0.000 1.116 218 F CA 0.224 58.558 58.000 0.556 0.000 1.375 218 F CB -0.657 38.703 39.000 0.602 0.000 1.109 218 F HN -0.086 nan 8.300 nan 0.000 0.585 219 D N 0.675 121.213 120.400 0.229 0.000 2.182 219 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 219 D C 2.032 178.295 176.300 -0.061 0.000 0.986 219 D CA 1.247 55.305 54.000 0.096 0.000 0.847 219 D CB -0.412 40.413 40.800 0.042 0.000 0.942 219 D HN 0.507 nan 8.370 nan 0.000 0.467 220 Q N -0.097 119.519 119.800 -0.306 0.000 2.541 220 Q HA -0.065 4.275 4.340 -0.000 0.000 0.215 220 Q C -0.138 175.508 176.000 -0.591 0.000 0.977 220 Q CA 0.412 55.912 55.803 -0.505 0.000 0.934 220 Q CB -0.267 28.035 28.738 -0.726 0.000 0.988 220 Q HN 0.139 nan 8.270 nan 0.000 0.521 221 F N 0.519 120.500 119.950 0.052 0.000 2.421 221 F HA 0.166 4.693 4.527 -0.000 0.000 0.337 221 F C 1.191 177.054 175.800 0.104 0.000 1.105 221 F CA -1.315 56.743 58.000 0.098 0.000 1.049 221 F CB 0.988 40.095 39.000 0.178 0.000 1.139 221 F HN -0.165 nan 8.300 nan 0.000 0.479 222 L N 2.667 124.054 121.223 0.273 0.000 2.011 222 L HA -0.343 3.997 4.340 -0.000 0.000 0.225 222 L C 2.360 179.326 176.870 0.161 0.000 1.084 222 L CA 2.546 57.488 54.840 0.170 0.000 0.791 222 L CB -1.253 40.900 42.059 0.157 0.000 0.898 222 L HN 0.846 nan 8.230 nan 0.000 0.440 223 A N -1.730 121.227 122.820 0.228 0.000 2.032 223 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 223 A C 2.182 179.845 177.584 0.132 0.000 1.165 223 A CA 2.404 54.578 52.037 0.229 0.000 0.645 223 A CB -0.798 18.412 19.000 0.350 0.000 0.807 223 A HN 0.575 nan 8.150 nan 0.000 0.453 224 T N -1.083 113.579 114.554 0.180 0.000 2.942 224 T HA -0.046 4.304 4.350 -0.000 0.000 0.265 224 T C 1.813 176.478 174.700 -0.059 0.000 1.062 224 T CA 1.255 63.379 62.100 0.040 0.000 1.139 224 T CB -0.061 68.947 68.868 0.233 0.000 0.883 224 T HN 0.770 nan 8.240 nan 0.000 0.468 225 E N 0.896 121.097 120.200 0.003 0.000 2.072 225 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 225 E C 2.091 178.657 176.600 -0.056 0.000 0.982 225 E CA 0.793 57.178 56.400 -0.024 0.000 0.803 225 E CB -0.068 29.632 29.700 0.000 0.000 0.755 225 E HN 0.238 nan 8.360 nan 0.000 0.453 226 V N 1.051 120.937 119.914 -0.047 0.000 2.343 226 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 226 V C 2.647 178.667 176.094 -0.124 0.000 1.051 226 V CA 1.626 63.893 62.300 -0.054 0.000 1.036 226 V CB -0.745 31.073 31.823 -0.009 0.000 0.654 226 V HN 0.613 nan 8.190 nan 0.000 0.451 227 c N -0.233 118.213 118.600 -0.256 0.000 2.436 227 c HA -0.177 4.393 4.570 -0.000 0.000 0.277 227 c C 3.318 177.249 174.090 -0.264 0.000 1.241 227 c CA 1.723 57.806 56.329 -0.409 0.000 1.721 227 c CB -0.885 40.979 42.510 -1.077 0.000 2.043 227 c HN 0.616 nan 8.230 nan 0.000 0.472 228 S N 0.048 115.614 115.700 -0.223 0.000 2.387 228 S HA -0.194 4.276 4.470 -0.000 0.000 0.230 228 S C 2.153 176.696 174.600 -0.095 0.000 1.035 228 S CA 1.473 59.593 58.200 -0.132 0.000 1.014 228 S CB -0.480 62.666 63.200 -0.090 0.000 0.836 228 S HN 0.680 nan 8.310 nan 0.000 0.466 229 R N 0.640 121.088 120.500 -0.086 0.000 2.096 229 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 229 R C 2.178 178.442 176.300 -0.060 0.000 1.127 229 R CA 1.700 57.764 56.100 -0.061 0.000 0.968 229 R CB -0.556 29.715 30.300 -0.049 0.000 0.861 229 R HN 0.672 nan 8.270 nan 0.000 0.440 230 E N -0.431 119.725 120.200 -0.074 0.000 2.057 230 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 230 E C 0.781 177.339 176.600 -0.069 0.000 0.959 230 E CA 0.412 56.774 56.400 -0.065 0.000 0.828 230 E CB 0.134 29.797 29.700 -0.061 0.000 0.800 230 E HN 0.070 nan 8.360 nan 0.000 0.460 231 M N 0.820 120.367 119.600 -0.089 0.000 2.705 231 M HA 0.301 4.781 4.480 -0.000 0.000 0.272 231 M C -0.228 176.021 176.300 -0.085 0.000 1.172 231 M CA -0.740 54.509 55.300 -0.085 0.000 0.901 231 M CB 0.944 33.491 32.600 -0.089 0.000 1.516 231 M HN -0.054 nan 8.290 nan 0.000 0.530 232 L N 1.204 122.379 121.223 -0.079 0.000 2.483 232 L HA -0.023 4.317 4.340 -0.000 0.000 0.276 232 L C 0.992 177.824 176.870 -0.063 0.000 1.213 232 L CA -0.226 54.574 54.840 -0.067 0.000 0.843 232 L CB -0.106 41.913 42.059 -0.066 0.000 1.107 232 L HN 0.677 nan 8.230 nan 0.000 0.487 233 N N 1.188 119.861 118.700 -0.045 0.000 2.223 233 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 233 N C 1.695 177.204 175.510 -0.003 0.000 1.016 233 N CA 0.792 53.825 53.050 -0.029 0.000 0.863 233 N CB -0.068 38.408 38.487 -0.020 0.000 0.983 233 N HN 0.549 nan 8.380 nan 0.000 0.429 234 L N -0.307 120.910 121.223 -0.011 0.000 2.043 234 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 234 L C 1.944 178.832 176.870 0.030 0.000 1.075 234 L CA 0.964 55.809 54.840 0.008 0.000 0.752 234 L CB -0.233 41.817 42.059 -0.015 0.000 0.891 234 L HN 0.238 nan 8.230 nan 0.000 0.432 235 L N -0.552 120.655 121.223 -0.027 0.000 2.005 235 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 235 L C 2.563 179.537 176.870 0.173 0.000 1.072 235 L CA 1.793 56.590 54.840 -0.071 0.000 0.744 235 L CB -0.606 41.338 42.059 -0.192 0.000 0.895 235 L HN 0.320 nan 8.230 nan 0.000 0.433 236 c N -0.844 117.833 118.600 0.128 0.000 2.419 236 c HA -0.030 4.540 4.570 -0.000 0.000 0.283 236 c C 2.275 176.555 174.090 0.317 0.000 1.373 236 c CA 0.803 57.242 56.329 0.184 0.000 1.781 236 c CB -1.723 40.709 42.510 -0.130 0.000 1.886 236 c HN 0.713 nan 8.230 nan 0.000 0.520 237 S N -0.131 115.703 115.700 0.222 0.000 2.574 237 S HA 0.115 4.585 4.470 -0.000 0.000 0.242 237 S C -0.152 174.577 174.600 0.216 0.000 0.982 237 S CA -0.235 58.090 58.200 0.208 0.000 0.977 237 S CB -0.494 62.784 63.200 0.130 0.000 0.814 237 S HN 0.612 nan 8.310 nan 0.000 0.464 238 N N 1.448 120.323 118.700 0.291 0.000 2.446 238 N HA 0.468 5.208 4.740 -0.000 0.000 0.265 238 N C 1.022 176.691 175.510 0.264 0.000 0.975 238 N CA 0.131 53.367 53.050 0.309 0.000 0.928 238 N CB 1.700 40.467 38.487 0.467 0.000 1.160 238 N HN 0.172 nan 8.380 nan 0.000 0.495 239 A N 5.026 127.950 122.820 0.173 0.000 1.997 239 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 239 A C 2.075 179.652 177.584 -0.012 0.000 1.172 239 A CA 1.013 53.107 52.037 0.095 0.000 0.645 239 A CB -0.503 18.625 19.000 0.214 0.000 0.813 239 A HN 0.775 nan 8.150 nan 0.000 0.454 240 L N -1.648 119.560 121.223 -0.025 0.000 1.989 240 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 240 L C 2.461 179.098 176.870 -0.388 0.000 1.071 240 L CA 2.275 56.965 54.840 -0.250 0.000 0.749 240 L CB -0.460 41.358 42.059 -0.402 0.000 0.890 240 L HN 0.491 nan 8.230 nan 0.000 0.431 241 F N -0.151 119.791 119.950 -0.013 0.000 2.206 241 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 241 F C 2.381 177.796 175.800 -0.641 0.000 1.090 241 F CA 0.852 58.752 58.000 -0.167 0.000 1.323 241 F CB -0.505 38.525 39.000 0.049 0.000 1.028 241 F HN -0.010 nan 8.300 nan 0.000 0.492 242 I N 0.074 120.440 120.570 -0.340 0.000 2.208 242 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 242 I C 2.079 177.910 176.117 -0.477 0.000 1.097 242 I CA 1.136 62.134 61.300 -0.503 0.000 1.363 242 I CB -0.343 37.498 38.000 -0.264 0.000 1.051 242 I HN 0.115 nan 8.210 nan 0.000 0.413 243 I N -0.652 119.697 120.570 -0.368 0.000 3.228 243 I HA -0.092 4.078 4.170 -0.000 0.000 0.279 243 I C 1.717 177.639 176.117 -0.326 0.000 1.221 243 I CA 0.969 62.078 61.300 -0.318 0.000 1.458 243 I CB -0.527 37.299 38.000 -0.290 0.000 1.105 243 I HN 0.316 nan 8.210 nan 0.000 0.445 244 C N 0.771 119.885 119.300 -0.310 0.000 3.183 244 C HA 0.617 5.077 4.460 -0.000 0.000 0.285 244 C C 1.099 176.007 174.990 -0.137 0.000 1.313 244 C CA -0.037 58.834 59.018 -0.244 0.000 1.711 244 C CB -0.453 27.205 27.740 -0.136 0.000 2.135 244 C HN 0.655 nan 8.230 nan 0.000 0.651 245 G N 0.105 108.768 108.800 -0.228 0.000 3.055 245 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.685 245 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.685 245 G C -0.381 174.516 174.900 -0.005 0.000 1.212 245 G CA -0.760 44.263 45.100 -0.127 0.000 0.822 245 G HN 0.083 nan 8.290 nan 0.000 0.610 246 F N 0.479 120.546 119.950 0.194 0.000 2.615 246 F HA 0.194 4.721 4.527 -0.000 0.000 0.297 246 F C 1.648 177.490 175.800 0.069 0.000 1.124 246 F CA 0.124 58.237 58.000 0.189 0.000 1.451 246 F CB 0.254 39.310 39.000 0.094 0.000 1.103 246 F HN 0.463 nan 8.300 nan 0.000 0.569 247 D N 0.935 121.436 120.400 0.168 0.000 2.451 247 D HA -0.039 4.601 4.640 -0.000 0.000 0.254 247 D C 0.718 176.812 176.300 -0.343 0.000 1.204 247 D CA 0.401 54.379 54.000 -0.038 0.000 0.896 247 D CB 0.623 41.399 40.800 -0.040 0.000 1.136 247 D HN 0.174 nan 8.370 nan 0.000 0.499 248 S N 2.906 118.352 115.700 -0.424 0.000 2.741 248 S HA 0.139 4.609 4.470 -0.000 0.000 0.247 248 S C 1.234 175.517 174.600 -0.528 0.000 1.050 248 S CA -0.670 57.007 58.200 -0.872 0.000 1.025 248 S CB 0.552 63.541 63.200 -0.350 0.000 0.897 248 S HN 0.213 nan 8.310 nan 0.000 0.508 249 K N 3.039 123.227 120.400 -0.354 0.000 2.009 249 K HA 0.014 4.334 4.320 -0.000 0.000 0.210 249 K C 0.854 177.392 176.600 -0.103 0.000 1.049 249 K CA 1.296 57.479 56.287 -0.173 0.000 0.929 249 K CB -0.574 31.845 32.500 -0.135 0.000 0.714 249 K HN 0.444 nan 8.250 nan 0.000 0.440 250 N N 0.263 118.897 118.700 -0.111 0.000 2.521 250 N HA -0.026 4.713 4.740 -0.000 0.000 0.188 250 N C 0.061 175.748 175.510 0.296 0.000 1.146 250 N CA 0.326 53.412 53.050 0.060 0.000 0.893 250 N CB -0.022 38.480 38.487 0.024 0.000 0.975 250 N HN -0.013 nan 8.380 nan 0.000 0.451 251 F N 0.908 120.878 119.950 0.034 0.000 2.380 251 F HA 0.245 4.772 4.527 -0.000 0.000 0.321 251 F C 1.187 177.032 175.800 0.074 0.000 1.103 251 F CA -1.957 56.092 58.000 0.082 0.000 1.067 251 F CB -0.010 39.073 39.000 0.139 0.000 1.265 251 F HN -0.130 nan 8.300 nan 0.000 0.517 252 N N 0.719 119.592 118.700 0.289 0.000 2.555 252 N HA 0.004 4.744 4.740 -0.000 0.000 0.244 252 N C 0.876 176.466 175.510 0.133 0.000 1.114 252 N CA 0.054 53.200 53.050 0.160 0.000 0.963 252 N CB 0.367 38.925 38.487 0.118 0.000 1.276 252 N HN 0.626 nan 8.380 nan 0.000 0.510 253 T N -0.479 114.144 114.554 0.114 0.000 3.052 253 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 253 T C 1.294 175.985 174.700 -0.015 0.000 1.147 253 T CA 0.980 63.117 62.100 0.063 0.000 1.089 253 T CB -0.202 68.689 68.868 0.039 0.000 0.875 253 T HN 0.289 nan 8.240 nan 0.000 0.541 254 S N 1.354 117.042 115.700 -0.021 0.000 2.527 254 S HA 0.117 4.587 4.470 -0.000 0.000 0.222 254 S C 1.727 176.252 174.600 -0.124 0.000 0.985 254 S CA 0.033 58.203 58.200 -0.050 0.000 0.921 254 S CB -0.062 63.130 63.200 -0.013 0.000 0.772 254 S HN 0.605 nan 8.310 nan 0.000 0.529 255 R N 0.563 120.935 120.500 -0.214 0.000 2.427 255 R HA 0.337 4.677 4.340 -0.000 0.000 0.262 255 R C 1.180 176.937 176.300 -0.905 0.000 0.943 255 R CA -0.132 55.685 56.100 -0.471 0.000 1.081 255 R CB -0.201 29.811 30.300 -0.479 0.000 1.166 255 R HN 0.334 nan 8.270 nan 0.000 0.534 256 L N 1.905 122.812 121.223 -0.528 0.000 2.012 256 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 256 L C 2.013 178.657 176.870 -0.377 0.000 1.073 256 L CA 1.782 56.366 54.840 -0.428 0.000 0.748 256 L CB -0.591 41.379 42.059 -0.149 0.000 0.891 256 L HN 0.273 nan 8.230 nan 0.000 0.431 257 D N -0.397 119.845 120.400 -0.263 0.000 2.265 257 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 257 D C 1.980 178.193 176.300 -0.145 0.000 0.977 257 D CA 1.057 54.961 54.000 -0.159 0.000 0.871 257 D CB -0.619 40.112 40.800 -0.116 0.000 0.925 257 D HN 0.224 nan 8.370 nan 0.000 0.485 258 V N 0.013 119.758 119.914 -0.283 0.000 2.488 258 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 258 V C 2.042 178.156 176.094 0.034 0.000 1.046 258 V CA 1.014 63.238 62.300 -0.126 0.000 1.053 258 V CB -0.681 30.987 31.823 -0.259 0.000 0.679 258 V HN 0.056 nan 8.190 nan 0.000 0.458 259 Y N 0.037 120.260 120.300 -0.127 0.000 2.220 259 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 259 Y C 2.263 178.234 175.900 0.119 0.000 1.129 259 Y CA 0.524 58.517 58.100 -0.178 0.000 1.161 259 Y CB -1.071 36.918 38.460 -0.785 0.000 0.997 259 Y HN 0.128 nan 8.280 nan 0.000 0.522 260 L N -0.179 121.173 121.223 0.215 0.000 2.046 260 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 260 L C 2.350 179.301 176.870 0.136 0.000 1.077 260 L CA 1.822 56.790 54.840 0.213 0.000 0.747 260 L CB -0.815 41.302 42.059 0.096 0.000 0.896 260 L HN 0.284 nan 8.230 nan 0.000 0.432 261 S N -2.352 113.385 115.700 0.062 0.000 2.555 261 S HA -0.095 4.375 4.470 -0.000 0.000 0.230 261 S C 1.483 175.948 174.600 -0.224 0.000 0.978 261 S CA 0.434 58.582 58.200 -0.087 0.000 0.934 261 S CB -0.350 62.750 63.200 -0.166 0.000 0.766 261 S HN 0.494 nan 8.310 nan 0.000 0.533 262 H N 0.235 119.374 119.070 0.114 0.000 3.046 262 H HA 0.384 4.940 4.556 -0.000 0.000 0.262 262 H C -0.503 174.895 175.328 0.116 0.000 1.044 262 H CA -0.213 55.908 56.048 0.122 0.000 1.209 262 H CB 0.315 30.170 29.762 0.155 0.000 1.507 262 H HN 0.433 nan 8.280 nan 0.000 0.507 263 N N 1.959 120.804 118.700 0.241 0.000 2.238 263 N HA 0.240 4.980 4.740 -0.000 0.000 0.302 263 N C -2.760 172.844 175.510 0.156 0.000 1.072 263 N CA -1.434 51.719 53.050 0.172 0.000 0.792 263 N CB 2.559 41.170 38.487 0.206 0.000 1.425 263 N HN -0.028 nan 8.380 nan 0.000 0.478 264 P HA 0.167 nan 4.420 nan 0.000 0.281 264 P C -0.232 177.104 177.300 0.059 0.000 1.249 264 P CA -0.349 62.787 63.100 0.061 0.000 0.810 264 P CB 1.417 33.156 31.700 0.064 0.000 1.008 265 A N 2.061 124.895 122.820 0.022 0.000 2.014 265 A HA 0.319 4.639 4.320 -0.000 0.000 0.218 265 A C 1.120 178.759 177.584 0.092 0.000 1.163 265 A CA 1.316 53.374 52.037 0.035 0.000 0.652 265 A CB -1.018 17.990 19.000 0.014 0.000 0.808 265 A HN 0.780 nan 8.150 nan 0.000 0.449 266 G N -1.332 107.556 108.800 0.146 0.000 2.040 266 G HA2 0.389 4.349 3.960 -0.000 0.000 0.195 266 G HA3 0.389 4.349 3.960 -0.000 0.000 0.195 266 G C -0.709 174.405 174.900 0.356 0.000 2.245 266 G CA -0.127 45.129 45.100 0.259 0.000 0.911 266 G HN 0.201 nan 8.290 nan 0.000 0.566 267 T N 1.432 116.131 114.554 0.242 0.000 2.885 267 T HA 0.766 5.116 4.350 -0.000 0.000 0.285 267 T C 0.658 175.468 174.700 0.183 0.000 1.019 267 T CA -0.077 62.178 62.100 0.258 0.000 1.010 267 T CB 1.676 70.633 68.868 0.148 0.000 1.022 267 T HN 1.237 nan 8.240 nan 0.000 0.466 268 S N 1.318 117.114 115.700 0.159 0.000 2.585 268 S HA 0.337 4.807 4.470 -0.000 0.000 0.277 268 S C 1.401 175.959 174.600 -0.070 0.000 1.241 268 S CA -0.816 57.365 58.200 -0.030 0.000 1.041 268 S CB 0.985 63.908 63.200 -0.463 0.000 0.987 268 S HN 0.368 nan 8.310 nan 0.000 0.512 269 V N 2.283 122.187 119.914 -0.015 0.000 2.407 269 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 269 V C 2.919 179.019 176.094 0.011 0.000 1.055 269 V CA 2.324 64.705 62.300 0.135 0.000 1.049 269 V CB -1.228 30.718 31.823 0.205 0.000 0.662 269 V HN 1.051 nan 8.190 nan 0.000 0.455 270 Q N 0.388 120.091 119.800 -0.163 0.000 2.135 270 Q HA -0.299 4.041 4.340 -0.000 0.000 0.204 270 Q C 2.128 177.911 176.000 -0.363 0.000 0.981 270 Q CA 2.346 57.952 55.803 -0.328 0.000 0.856 270 Q CB -0.216 28.183 28.738 -0.564 0.000 0.902 270 Q HN 0.719 nan 8.270 nan 0.000 0.425 271 N N -0.734 117.775 118.700 -0.319 0.000 2.084 271 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 271 N C 1.585 177.077 175.510 -0.031 0.000 1.030 271 N CA 1.626 54.561 53.050 -0.191 0.000 0.849 271 N CB -0.016 38.456 38.487 -0.026 0.000 1.012 271 N HN 0.223 nan 8.380 nan 0.000 0.423 272 M N -0.592 118.968 119.600 -0.067 0.000 2.213 272 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 272 M C 1.583 177.907 176.300 0.041 0.000 1.062 272 M CA 0.932 56.185 55.300 -0.078 0.000 1.105 272 M CB -1.181 31.064 32.600 -0.590 0.000 1.385 272 M HN 0.216 nan 8.290 nan 0.000 0.417 273 F N -0.179 119.611 119.950 -0.268 0.000 2.259 273 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 273 F C 2.542 178.265 175.800 -0.129 0.000 1.088 273 F CA 1.497 59.190 58.000 -0.511 0.000 1.358 273 F CB -0.536 38.088 39.000 -0.627 0.000 1.040 273 F HN 0.329 nan 8.300 nan 0.000 0.505 274 H N -1.927 117.075 119.070 -0.114 0.000 2.353 274 H HA -0.228 4.328 4.556 -0.000 0.000 0.300 274 H C 2.125 177.354 175.328 -0.166 0.000 1.090 274 H CA 1.768 57.709 56.048 -0.179 0.000 1.327 274 H CB -0.394 29.072 29.762 -0.493 0.000 1.383 274 H HN 0.390 nan 8.280 nan 0.000 0.508 275 W N 0.483 121.818 121.300 0.059 0.000 2.388 275 W HA -0.163 4.497 4.660 -0.000 0.000 0.294 275 W C 2.952 179.426 176.519 -0.075 0.000 1.212 275 W CA 1.312 58.667 57.345 0.017 0.000 1.271 275 W CB -0.133 29.319 29.460 -0.013 0.000 1.126 275 W HN 0.291 nan 8.180 nan 0.000 0.535 276 T N -1.609 112.985 114.554 0.067 0.000 2.951 276 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 276 T C 1.521 176.122 174.700 -0.165 0.000 1.073 276 T CA 1.333 63.404 62.100 -0.047 0.000 1.134 276 T CB -0.232 68.614 68.868 -0.036 0.000 0.884 276 T HN 0.237 nan 8.240 nan 0.000 0.479 277 Q N 0.591 120.218 119.800 -0.287 0.000 2.124 277 Q HA 0.059 4.399 4.340 -0.000 0.000 0.202 277 Q C 2.775 178.724 176.000 -0.085 0.000 0.977 277 Q CA 1.489 57.121 55.803 -0.285 0.000 0.850 277 Q CB -0.394 28.134 28.738 -0.350 0.000 0.901 277 Q HN 0.757 nan 8.270 nan 0.000 0.429 278 A N 0.360 123.206 122.820 0.042 0.000 1.898 278 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 278 A C 2.325 179.955 177.584 0.077 0.000 1.181 278 A CA 1.092 53.206 52.037 0.127 0.000 0.620 278 A CB -0.647 18.529 19.000 0.293 0.000 0.819 278 A HN 0.198 nan 8.150 nan 0.000 0.442 279 V N 0.063 120.014 119.914 0.062 0.000 2.392 279 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 279 V C 2.514 178.578 176.094 -0.049 0.000 1.059 279 V CA 2.448 64.742 62.300 -0.010 0.000 1.051 279 V CB -0.577 31.230 31.823 -0.026 0.000 0.658 279 V HN 0.612 nan 8.190 nan 0.000 0.455 280 K N 0.163 120.531 120.400 -0.052 0.000 2.155 280 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 280 K C 2.274 178.849 176.600 -0.042 0.000 1.052 280 K CA 1.460 57.713 56.287 -0.057 0.000 0.948 280 K CB -0.055 32.401 32.500 -0.073 0.000 0.728 280 K HN 0.630 nan 8.250 nan 0.000 0.448 281 S N -1.720 113.961 115.700 -0.031 0.000 2.492 281 S HA 0.134 4.604 4.470 -0.000 0.000 0.218 281 S C 1.460 176.056 174.600 -0.007 0.000 1.016 281 S CA 0.471 58.666 58.200 -0.008 0.000 0.916 281 S CB 0.586 63.793 63.200 0.013 0.000 0.791 281 S HN 0.420 nan 8.310 nan 0.000 0.513 282 G N 1.452 110.239 108.800 -0.022 0.000 2.189 282 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 282 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 282 G C 0.187 175.095 174.900 0.013 0.000 0.975 282 G CA 0.712 45.774 45.100 -0.063 0.000 0.644 282 G HN 0.532 nan 8.290 nan 0.000 0.537 283 K N -0.874 119.585 120.400 0.098 0.000 2.419 283 K HA 0.728 5.048 4.320 -0.000 0.000 0.246 283 K C -0.618 176.168 176.600 0.311 0.000 1.037 283 K CA -1.156 55.251 56.287 0.201 0.000 0.982 283 K CB 0.544 33.227 32.500 0.305 0.000 1.283 283 K HN 0.243 nan 8.250 nan 0.000 0.500 284 F N 2.533 122.599 119.950 0.192 0.000 2.443 284 F HA 0.232 4.759 4.527 -0.000 0.000 0.369 284 F C -0.697 175.237 175.800 0.224 0.000 1.090 284 F CA -0.718 57.412 58.000 0.216 0.000 1.129 284 F CB 0.223 39.341 39.000 0.197 0.000 1.367 284 F HN 0.451 nan 8.300 nan 0.000 0.465 285 Q N 3.809 123.676 119.800 0.111 0.000 2.553 285 Q HA 0.879 5.219 4.340 -0.000 0.000 0.293 285 Q C -1.234 174.582 176.000 -0.307 0.000 1.038 285 Q CA -1.321 54.234 55.803 -0.413 0.000 0.777 285 Q CB 1.729 30.010 28.738 -0.761 0.000 1.487 285 Q HN 0.553 nan 8.270 nan 0.000 0.426 286 A N 0.552 122.930 122.820 -0.735 0.000 2.387 286 A HA 0.177 4.497 4.320 -0.000 0.000 0.251 286 A C -0.815 176.522 177.584 -0.412 0.000 1.113 286 A CA -0.106 51.666 52.037 -0.440 0.000 0.794 286 A CB -0.179 18.351 19.000 -0.783 0.000 1.069 286 A HN 0.644 nan 8.150 nan 0.000 0.506 287 Y N 0.167 120.033 120.300 -0.723 0.000 2.411 287 Y HA 0.275 4.825 4.550 -0.000 0.000 0.333 287 Y C 0.217 175.831 175.900 -0.476 0.000 1.186 287 Y CA -0.071 57.367 58.100 -1.103 0.000 1.381 287 Y CB 0.592 38.243 38.460 -1.347 0.000 1.273 287 Y HN 0.649 nan 8.280 nan 0.000 0.546 288 D N 5.077 124.818 120.400 -1.099 0.000 2.396 288 D HA 0.037 4.677 4.640 -0.000 0.000 0.225 288 D C -0.362 175.391 176.300 -0.911 0.000 1.121 288 D CA -0.348 53.258 54.000 -0.656 0.000 0.853 288 D CB 0.178 40.687 40.800 -0.485 0.000 1.043 288 D HN 0.671 nan 8.370 nan 0.000 0.500 289 W N 2.881 123.926 121.300 -0.425 0.000 2.961 289 W HA 0.195 4.855 4.660 -0.000 0.000 0.240 289 W C 1.889 178.327 176.519 -0.135 0.000 1.305 289 W CA 0.492 57.695 57.345 -0.237 0.000 1.465 289 W CB 0.207 29.601 29.460 -0.110 0.000 1.135 289 W HN 0.737 nan 8.180 nan 0.000 0.688 290 G N -0.358 108.439 108.800 -0.007 0.000 2.253 290 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.209 290 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.209 290 G C 0.224 175.147 174.900 0.038 0.000 0.997 290 G CA 0.001 45.115 45.100 0.024 0.000 0.640 290 G HN 0.610 nan 8.290 nan 0.000 0.496 291 S N -1.564 114.169 115.700 0.054 0.000 2.597 291 S HA 0.657 5.127 4.470 -0.000 0.000 0.274 291 S C -2.346 172.278 174.600 0.040 0.000 1.132 291 S CA -0.019 58.204 58.200 0.038 0.000 0.835 291 S CB 1.573 64.795 63.200 0.036 0.000 1.092 291 S HN -0.063 nan 8.310 nan 0.000 0.457 292 P HA -0.104 nan 4.420 nan 0.000 0.216 292 P C 1.615 178.922 177.300 0.013 0.000 1.153 292 P CA 1.404 64.516 63.100 0.022 0.000 0.858 292 P CB -0.081 31.626 31.700 0.012 0.000 0.789 293 V N -0.061 119.856 119.914 0.004 0.000 2.295 293 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 293 V C 2.434 178.507 176.094 -0.035 0.000 1.049 293 V CA 1.909 64.199 62.300 -0.017 0.000 1.024 293 V CB -1.494 30.320 31.823 -0.015 0.000 0.648 293 V HN 0.219 nan 8.190 nan 0.000 0.447 294 Q N -0.012 119.788 119.800 0.001 0.000 2.119 294 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 294 Q C 2.120 178.104 176.000 -0.025 0.000 0.972 294 Q CA 1.324 57.131 55.803 0.007 0.000 0.847 294 Q CB -0.378 28.437 28.738 0.129 0.000 0.903 294 Q HN 0.610 nan 8.270 nan 0.000 0.433 295 N N 0.972 119.690 118.700 0.029 0.000 2.244 295 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 295 N C 1.665 177.137 175.510 -0.064 0.000 1.016 295 N CA 0.902 53.966 53.050 0.022 0.000 0.866 295 N CB -0.063 38.531 38.487 0.177 0.000 0.980 295 N HN 0.260 nan 8.380 nan 0.000 0.430 296 R N 0.417 120.884 120.500 -0.055 0.000 2.066 296 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 296 R C 1.968 178.170 176.300 -0.164 0.000 1.131 296 R CA 0.913 56.974 56.100 -0.064 0.000 0.955 296 R CB -0.275 29.995 30.300 -0.051 0.000 0.851 296 R HN 0.220 nan 8.270 nan 0.000 0.432 297 M N 0.014 119.462 119.600 -0.254 0.000 2.706 297 M HA -0.140 4.340 4.480 -0.000 0.000 0.253 297 M C 1.044 176.922 176.300 -0.703 0.000 1.063 297 M CA 1.201 56.253 55.300 -0.412 0.000 1.067 297 M CB -0.021 32.317 32.600 -0.437 0.000 1.423 297 M HN 0.247 nan 8.290 nan 0.000 0.530 298 H N -2.952 115.801 119.070 -0.529 0.000 2.824 298 H HA 0.134 4.690 4.556 -0.000 0.000 0.238 298 H C 0.596 175.641 175.328 -0.473 0.000 0.931 298 H CA 0.790 56.400 56.048 -0.730 0.000 1.090 298 H CB 0.662 29.542 29.762 -1.471 0.000 1.433 298 H HN 0.295 nan 8.280 nan 0.000 0.437 299 Y N 0.791 121.093 120.300 0.005 0.000 2.500 299 Y HA 0.180 4.730 4.550 -0.000 0.000 0.246 299 Y C 0.213 176.097 175.900 -0.027 0.000 1.146 299 Y CA -0.786 57.312 58.100 -0.004 0.000 1.230 299 Y CB 0.570 39.026 38.460 -0.007 0.000 1.214 299 Y HN -0.013 nan 8.280 nan 0.000 0.526 300 D N 0.513 120.955 120.400 0.071 0.000 3.059 300 D HA -0.207 4.433 4.640 -0.000 0.000 0.220 300 D C -0.011 176.316 176.300 0.044 0.000 1.169 300 D CA 1.048 55.064 54.000 0.026 0.000 0.902 300 D CB -1.170 39.640 40.800 0.018 0.000 1.116 300 D HN 0.474 nan 8.370 nan 0.000 0.417 301 Q N -1.466 118.384 119.800 0.083 0.000 2.892 301 Q HA 0.617 4.957 4.340 -0.000 0.000 0.307 301 Q C 0.464 176.505 176.000 0.068 0.000 1.039 301 Q CA -0.753 55.085 55.803 0.060 0.000 0.792 301 Q CB 1.125 29.894 28.738 0.052 0.000 1.504 301 Q HN -0.136 nan 8.270 nan 0.000 0.487 302 S N -0.315 115.413 115.700 0.046 0.000 2.523 302 S HA 0.123 4.593 4.470 -0.000 0.000 0.217 302 S C -0.308 174.319 174.600 0.046 0.000 0.996 302 S CA 0.054 58.279 58.200 0.042 0.000 0.921 302 S CB 0.492 63.704 63.200 0.020 0.000 0.829 302 S HN 0.270 nan 8.310 nan 0.000 0.495 303 Q N 1.562 121.380 119.800 0.030 0.000 2.340 303 Q HA 0.419 4.759 4.340 -0.000 0.000 0.268 303 Q C -3.018 172.925 176.000 -0.095 0.000 1.031 303 Q CA -2.671 53.117 55.803 -0.026 0.000 0.804 303 Q CB 1.351 30.063 28.738 -0.042 0.000 1.286 303 Q HN 0.005 nan 8.270 nan 0.000 0.448 304 P HA 0.016 nan 4.420 nan 0.000 0.261 304 P C -2.257 174.636 177.300 -0.677 0.000 1.183 304 P CA -0.473 62.337 63.100 -0.483 0.000 0.761 304 P CB -0.027 31.416 31.700 -0.429 0.000 0.785 305 P HA 0.051 nan 4.420 nan 0.000 0.272 305 P C -0.891 175.942 177.300 -0.779 0.000 1.240 305 P CA 0.174 62.921 63.100 -0.588 0.000 0.791 305 P CB 0.520 31.934 31.700 -0.477 0.000 0.978 306 Y N -0.878 119.160 120.300 -0.437 0.000 2.453 306 Y HA 0.329 4.879 4.550 -0.000 0.000 0.326 306 Y C 0.400 176.016 175.900 -0.472 0.000 1.186 306 Y CA -0.116 57.720 58.100 -0.439 0.000 1.200 306 Y CB 0.805 39.136 38.460 -0.216 0.000 1.247 306 Y HN 0.241 nan 8.280 nan 0.000 0.482 307 Y N 1.422 121.565 120.300 -0.262 0.000 2.367 307 Y HA 0.160 4.710 4.550 -0.000 0.000 0.342 307 Y C 0.281 176.081 175.900 -0.166 0.000 0.979 307 Y CA -1.511 56.312 58.100 -0.461 0.000 1.161 307 Y CB 0.422 38.043 38.460 -1.398 0.000 1.155 307 Y HN 0.485 nan 8.280 nan 0.000 0.503 308 N N 3.527 122.297 118.700 0.116 0.000 2.508 308 N HA -0.022 4.718 4.740 -0.000 0.000 0.253 308 N C 0.968 176.559 175.510 0.134 0.000 1.145 308 N CA 0.257 53.371 53.050 0.107 0.000 0.973 308 N CB 0.841 39.368 38.487 0.067 0.000 1.305 308 N HN 0.658 nan 8.380 nan 0.000 0.506 309 V N 3.299 123.313 119.914 0.166 0.000 2.720 309 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 309 V C 1.976 178.076 176.094 0.010 0.000 1.082 309 V CA 2.525 64.871 62.300 0.077 0.000 1.101 309 V CB -0.718 31.060 31.823 -0.075 0.000 0.693 309 V HN 0.830 nan 8.190 nan 0.000 0.479 310 T N -2.586 111.979 114.554 0.018 0.000 3.148 310 T HA 0.228 4.578 4.350 -0.000 0.000 0.253 310 T C 1.421 176.137 174.700 0.027 0.000 1.134 310 T CA 0.814 62.916 62.100 0.004 0.000 1.051 310 T CB 0.018 68.883 68.868 -0.006 0.000 0.959 310 T HN 0.564 nan 8.240 nan 0.000 0.525 311 A N 0.742 123.594 122.820 0.052 0.000 2.275 311 A HA 0.511 4.831 4.320 -0.000 0.000 0.212 311 A C 1.107 178.744 177.584 0.088 0.000 1.201 311 A CA -0.310 51.763 52.037 0.060 0.000 0.843 311 A CB -0.216 18.822 19.000 0.063 0.000 0.873 311 A HN 0.501 nan 8.150 nan 0.000 0.492 312 M N 1.850 121.518 119.600 0.113 0.000 2.206 312 M HA 0.237 4.717 4.480 -0.000 0.000 0.353 312 M C -0.399 175.984 176.300 0.139 0.000 1.242 312 M CA -0.185 55.225 55.300 0.184 0.000 1.179 312 M CB -0.286 32.486 32.600 0.286 0.000 1.374 312 M HN 0.224 nan 8.290 nan 0.000 0.427 313 N N 2.542 121.306 118.700 0.107 0.000 2.422 313 N HA 0.017 4.757 4.740 -0.000 0.000 0.181 313 N C 0.200 175.743 175.510 0.055 0.000 1.080 313 N CA 0.206 53.293 53.050 0.061 0.000 0.893 313 N CB 0.423 38.928 38.487 0.030 0.000 0.973 313 N HN 0.399 nan 8.380 nan 0.000 0.456 314 V N 3.671 123.636 119.914 0.085 0.000 2.644 314 V HA -0.017 4.103 4.120 -0.000 0.000 0.305 314 V C -1.974 174.159 176.094 0.065 0.000 1.053 314 V CA -0.670 61.657 62.300 0.044 0.000 1.186 314 V CB 0.093 31.940 31.823 0.040 0.000 0.895 314 V HN 0.014 nan 8.190 nan 0.000 0.490 315 P HA 0.174 nan 4.420 nan 0.000 0.261 315 P C -0.394 176.900 177.300 -0.011 0.000 1.183 315 P CA 0.503 63.602 63.100 -0.001 0.000 0.761 315 P CB 0.382 32.075 31.700 -0.012 0.000 0.785 316 I N 2.312 122.857 120.570 -0.042 0.000 2.646 316 I HA 0.720 4.890 4.170 -0.000 0.000 0.299 316 I C -1.088 174.974 176.117 -0.092 0.000 1.036 316 I CA -1.044 60.189 61.300 -0.112 0.000 1.074 316 I CB 1.873 39.739 38.000 -0.223 0.000 1.258 316 I HN 0.274 nan 8.210 nan 0.000 0.430 317 A N 6.862 129.645 122.820 -0.063 0.000 2.343 317 A HA 0.776 5.096 4.320 -0.000 0.000 0.316 317 A C -1.440 176.223 177.584 0.132 0.000 1.104 317 A CA -0.474 51.593 52.037 0.049 0.000 0.768 317 A CB 1.531 20.640 19.000 0.182 0.000 1.213 317 A HN 0.451 nan 8.150 nan 0.000 0.456 318 V N 2.126 122.024 119.914 -0.027 0.000 2.604 318 V HA 0.527 4.647 4.120 -0.000 0.000 0.305 318 V C -0.898 175.264 176.094 0.114 0.000 1.043 318 V CA -0.527 61.829 62.300 0.093 0.000 0.888 318 V CB 1.628 33.394 31.823 -0.095 0.000 0.995 318 V HN 0.885 nan 8.190 nan 0.000 0.429 319 W N 5.077 126.458 121.300 0.135 0.000 2.554 319 W HA 0.484 5.144 4.660 -0.000 0.000 0.324 319 W C -0.566 175.974 176.519 0.034 0.000 1.018 319 W CA -0.587 56.872 57.345 0.190 0.000 1.243 319 W CB 2.247 31.878 29.460 0.284 0.000 1.345 319 W HN 0.732 nan 8.180 nan 0.000 0.441 320 N N 1.181 120.127 118.700 0.410 0.000 2.312 320 N HA 0.613 5.353 4.740 -0.000 0.000 0.296 320 N C -0.452 175.428 175.510 0.616 0.000 1.193 320 N CA -0.513 52.758 53.050 0.367 0.000 0.773 320 N CB 1.913 40.529 38.487 0.215 0.000 1.435 320 N HN 0.312 nan 8.380 nan 0.000 0.484 321 G N -1.596 107.597 108.800 0.656 0.000 2.412 321 G HA2 0.485 4.445 3.960 -0.000 0.000 0.318 321 G HA3 0.485 4.445 3.960 -0.000 0.000 0.318 321 G C 0.767 175.838 174.900 0.284 0.000 1.146 321 G CA -0.552 44.843 45.100 0.492 0.000 0.882 321 G HN 0.631 nan 8.290 nan 0.000 0.501 322 G N -0.023 108.900 108.800 0.205 0.000 2.430 322 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.216 322 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.216 322 G C 1.194 176.187 174.900 0.154 0.000 1.146 322 G CA 0.304 45.486 45.100 0.138 0.000 0.793 322 G HN 0.533 nan 8.290 nan 0.000 0.537 323 K N 0.746 121.261 120.400 0.191 0.000 2.493 323 K HA 0.115 4.435 4.320 -0.000 0.000 0.207 323 K C -0.534 176.161 176.600 0.159 0.000 1.033 323 K CA -0.335 56.052 56.287 0.166 0.000 1.161 323 K CB 0.570 33.175 32.500 0.175 0.000 0.873 323 K HN 0.059 nan 8.250 nan 0.000 0.491 324 D N 1.532 122.046 120.400 0.190 0.000 2.336 324 D HA 0.043 4.683 4.640 -0.000 0.000 0.249 324 D C 0.936 177.295 176.300 0.099 0.000 1.213 324 D CA -0.004 54.115 54.000 0.198 0.000 0.870 324 D CB 0.905 41.884 40.800 0.299 0.000 1.076 324 D HN 0.099 nan 8.370 nan 0.000 0.483 325 L N 3.775 125.025 121.223 0.044 0.000 2.217 325 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 325 L C 2.261 179.075 176.870 -0.094 0.000 1.107 325 L CA 0.426 55.259 54.840 -0.012 0.000 0.783 325 L CB -0.015 42.032 42.059 -0.020 0.000 0.919 325 L HN 0.460 nan 8.230 nan 0.000 0.442 326 L N -0.381 120.717 121.223 -0.209 0.000 2.121 326 L HA 0.148 4.488 4.340 -0.000 0.000 0.200 326 L C 1.591 178.297 176.870 -0.272 0.000 1.077 326 L CA 0.504 55.122 54.840 -0.371 0.000 0.766 326 L CB -0.008 41.584 42.059 -0.778 0.000 0.931 326 L HN 0.153 nan 8.230 nan 0.000 0.452 327 A N 1.670 124.385 122.820 -0.175 0.000 3.168 327 A HA 0.092 4.412 4.320 -0.000 0.000 0.260 327 A C -0.202 177.410 177.584 0.046 0.000 1.598 327 A CA -0.605 51.418 52.037 -0.023 0.000 1.285 327 A CB -1.140 17.934 19.000 0.123 0.000 1.149 327 A HN 0.532 nan 8.150 nan 0.000 0.630 328 D N 0.586 120.996 120.400 0.018 0.000 2.472 328 D HA -0.003 4.637 4.640 -0.000 0.000 0.237 328 D C -2.042 174.297 176.300 0.065 0.000 1.141 328 D CA -0.912 53.120 54.000 0.054 0.000 0.875 328 D CB 0.838 41.672 40.800 0.057 0.000 1.192 328 D HN 0.078 nan 8.370 nan 0.000 0.450 329 P HA -0.202 nan 4.420 nan 0.000 0.216 329 P C 1.590 178.906 177.300 0.027 0.000 1.150 329 P CA 1.490 64.623 63.100 0.055 0.000 0.843 329 P CB 0.094 31.825 31.700 0.051 0.000 0.787 330 Q N -0.614 119.195 119.800 0.016 0.000 2.050 330 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 330 Q C 1.843 177.883 176.000 0.066 0.000 0.980 330 Q CA 1.497 57.282 55.803 -0.030 0.000 0.840 330 Q CB -0.405 28.229 28.738 -0.173 0.000 0.898 330 Q HN 0.226 nan 8.270 nan 0.000 0.424 331 D N -0.584 119.910 120.400 0.155 0.000 2.084 331 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 331 D C 1.957 178.274 176.300 0.027 0.000 0.990 331 D CA 1.386 55.468 54.000 0.136 0.000 0.826 331 D CB 0.043 40.891 40.800 0.080 0.000 0.971 331 D HN 0.131 nan 8.370 nan 0.000 0.453 332 V N 1.302 121.219 119.914 0.005 0.000 2.392 332 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 332 V C 2.587 178.639 176.094 -0.069 0.000 1.059 332 V CA 1.975 64.250 62.300 -0.043 0.000 1.051 332 V CB -1.055 30.757 31.823 -0.017 0.000 0.658 332 V HN 0.228 nan 8.190 nan 0.000 0.455 333 G N 0.180 108.961 108.800 -0.031 0.000 2.446 333 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 333 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 333 G C 1.514 176.386 174.900 -0.047 0.000 1.168 333 G CA 1.115 46.192 45.100 -0.039 0.000 0.771 333 G HN 0.513 nan 8.290 nan 0.000 0.551 334 L N -0.315 120.896 121.223 -0.020 0.000 2.217 334 L HA 0.083 4.423 4.340 -0.000 0.000 0.211 334 L C 2.618 179.450 176.870 -0.064 0.000 1.107 334 L CA 0.186 55.015 54.840 -0.018 0.000 0.783 334 L CB -0.400 41.681 42.059 0.036 0.000 0.919 334 L HN 0.233 nan 8.230 nan 0.000 0.442 335 L N 0.156 121.318 121.223 -0.102 0.000 2.007 335 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 335 L C 2.391 179.152 176.870 -0.181 0.000 1.073 335 L CA 1.534 56.272 54.840 -0.169 0.000 0.744 335 L CB -0.432 41.493 42.059 -0.223 0.000 0.898 335 L HN 0.031 nan 8.230 nan 0.000 0.435 336 L N -0.119 120.988 121.223 -0.193 0.000 2.030 336 L HA -0.262 4.078 4.340 -0.000 0.000 0.222 336 L C 0.009 176.791 176.870 -0.148 0.000 1.082 336 L CA 2.031 56.744 54.840 -0.211 0.000 0.785 336 L CB -2.430 39.465 42.059 -0.274 0.000 0.895 336 L HN 0.302 nan 8.230 nan 0.000 0.439 337 P HA -0.176 nan 4.420 nan 0.000 0.216 337 P C 1.225 178.480 177.300 -0.076 0.000 1.150 337 P CA 1.358 64.410 63.100 -0.079 0.000 0.837 337 P CB -0.041 31.622 31.700 -0.061 0.000 0.786 338 K N -0.859 119.488 120.400 -0.088 0.000 2.365 338 K HA 0.011 4.331 4.320 -0.000 0.000 0.199 338 K C 0.570 177.119 176.600 -0.084 0.000 1.045 338 K CA 0.396 56.636 56.287 -0.079 0.000 0.962 338 K CB -0.373 32.074 32.500 -0.087 0.000 0.759 338 K HN 0.258 nan 8.250 nan 0.000 0.469 339 L N 4.661 125.820 121.223 -0.107 0.000 2.433 339 L HA 0.117 4.457 4.340 -0.000 0.000 0.284 339 L C -2.039 174.796 176.870 -0.059 0.000 1.120 339 L CA -1.748 53.034 54.840 -0.097 0.000 0.879 339 L CB 0.058 42.040 42.059 -0.128 0.000 1.232 339 L HN -0.102 nan 8.230 nan 0.000 0.454 340 P HA 0.030 nan 4.420 nan 0.000 0.276 340 P C -0.047 177.244 177.300 -0.015 0.000 1.253 340 P CA -0.007 63.081 63.100 -0.020 0.000 0.766 340 P CB 1.044 32.740 31.700 -0.007 0.000 0.845 341 N N 1.107 119.796 118.700 -0.018 0.000 2.920 341 N HA -0.131 4.609 4.740 -0.000 0.000 0.247 341 N C -0.876 174.621 175.510 -0.022 0.000 1.123 341 N CA 0.088 53.130 53.050 -0.013 0.000 0.711 341 N CB -1.253 37.233 38.487 -0.002 0.000 1.065 341 N HN 0.378 nan 8.380 nan 0.000 0.554 342 L N 2.066 123.267 121.223 -0.037 0.000 2.342 342 L HA 0.357 4.697 4.340 -0.000 0.000 0.285 342 L C 1.691 178.547 176.870 -0.023 0.000 1.095 342 L CA -0.011 54.799 54.840 -0.051 0.000 0.843 342 L CB -0.052 41.958 42.059 -0.083 0.000 1.201 342 L HN 0.287 nan 8.230 nan 0.000 0.445 343 I N 2.972 123.540 120.570 -0.003 0.000 3.578 343 I HA 0.236 4.406 4.170 -0.000 0.000 0.295 343 I C -0.397 175.788 176.117 0.114 0.000 1.280 343 I CA 0.106 61.428 61.300 0.037 0.000 1.347 343 I CB -0.125 37.895 38.000 0.034 0.000 1.051 343 I HN 0.582 nan 8.210 nan 0.000 0.460 344 Y N 0.860 121.097 120.300 -0.105 0.000 2.620 344 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 344 Y C -1.690 174.109 175.900 -0.168 0.000 1.173 344 Y CA -1.265 56.744 58.100 -0.151 0.000 1.076 344 Y CB 0.944 39.275 38.460 -0.214 0.000 1.336 344 Y HN 0.167 nan 8.280 nan 0.000 0.459 345 H N 4.872 123.229 119.070 -1.189 0.000 3.087 345 H HA 0.457 5.013 4.556 -0.000 0.000 0.348 345 H C -2.049 172.633 175.328 -1.077 0.000 1.092 345 H CA -0.846 54.652 56.048 -0.917 0.000 1.285 345 H CB 1.770 31.258 29.762 -0.457 0.000 1.875 345 H HN 0.756 nan 8.280 nan 0.000 0.512 346 K N 4.168 124.049 120.400 -0.865 0.000 2.513 346 K HA 0.181 4.501 4.320 -0.000 0.000 0.251 346 K C -1.551 174.865 176.600 -0.307 0.000 0.939 346 K CA -0.654 55.221 56.287 -0.688 0.000 0.793 346 K CB 2.413 34.648 32.500 -0.440 0.000 1.241 346 K HN 0.703 nan 8.250 nan 0.000 0.431 347 E N 5.973 125.995 120.200 -0.297 0.000 2.102 347 E HA 0.236 4.586 4.350 -0.000 0.000 0.263 347 E C -0.818 175.753 176.600 -0.049 0.000 0.894 347 E CA -0.594 55.776 56.400 -0.051 0.000 0.746 347 E CB 0.784 30.449 29.700 -0.058 0.000 1.129 347 E HN 0.527 nan 8.360 nan 0.000 0.416 348 I N 8.200 128.779 120.570 0.016 0.000 2.347 348 I HA 0.104 4.274 4.170 -0.000 0.000 0.294 348 I C -1.236 174.831 176.117 -0.083 0.000 1.090 348 I CA -1.623 59.587 61.300 -0.151 0.000 1.314 348 I CB 0.835 38.560 38.000 -0.458 0.000 1.423 348 I HN 0.498 nan 8.210 nan 0.000 0.503 349 P HA -0.216 nan 4.420 nan 0.000 0.215 349 P C 1.138 178.428 177.300 -0.016 0.000 1.157 349 P CA 1.856 64.835 63.100 -0.202 0.000 0.874 349 P CB 0.053 31.461 31.700 -0.485 0.000 0.790 350 F N -2.686 117.310 119.950 0.077 0.000 2.773 350 F HA 0.182 4.709 4.527 -0.000 0.000 0.304 350 F C 1.092 177.021 175.800 0.216 0.000 1.129 350 F CA -0.810 57.263 58.000 0.121 0.000 1.378 350 F CB -1.343 37.718 39.000 0.103 0.000 1.095 350 F HN -0.144 nan 8.300 nan 0.000 0.565 351 Y N 1.624 121.984 120.300 0.100 0.000 2.308 351 Y HA 0.264 4.814 4.550 -0.000 0.000 0.329 351 Y C 0.721 176.643 175.900 0.037 0.000 1.111 351 Y CA -1.772 56.302 58.100 -0.043 0.000 1.179 351 Y CB 0.445 38.714 38.460 -0.317 0.000 1.201 351 Y HN 0.082 nan 8.280 nan 0.000 0.483 352 N N -0.157 118.602 118.700 0.097 0.000 2.725 352 N HA 0.136 4.876 4.740 -0.000 0.000 0.312 352 N C 0.791 176.459 175.510 0.263 0.000 1.295 352 N CA -0.406 52.749 53.050 0.174 0.000 0.914 352 N CB -0.067 38.492 38.487 0.119 0.000 1.177 352 N HN 0.610 nan 8.380 nan 0.000 0.601 353 H N -0.617 118.563 119.070 0.184 0.000 2.319 353 H HA 0.076 4.632 4.556 -0.000 0.000 0.297 353 H C 1.224 176.720 175.328 0.280 0.000 1.097 353 H CA 2.173 58.368 56.048 0.246 0.000 1.285 353 H CB -0.131 29.672 29.762 0.067 0.000 1.368 353 H HN 0.460 nan 8.280 nan 0.000 0.495 354 L N -0.113 121.216 121.223 0.177 0.000 2.591 354 L HA -0.012 4.328 4.340 -0.000 0.000 0.228 354 L C 1.497 178.289 176.870 -0.130 0.000 1.133 354 L CA 0.165 54.968 54.840 -0.061 0.000 0.880 354 L CB -0.044 42.042 42.059 0.044 0.000 1.033 354 L HN 0.236 nan 8.230 nan 0.000 0.450 355 D N 0.742 121.073 120.400 -0.115 0.000 2.178 355 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 355 D C 1.925 177.815 176.300 -0.683 0.000 0.980 355 D CA 1.369 55.091 54.000 -0.464 0.000 0.842 355 D CB -0.046 40.096 40.800 -1.096 0.000 0.948 355 D HN 0.239 nan 8.370 nan 0.000 0.472 356 F N 0.383 120.137 119.950 -0.327 0.000 2.373 356 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 356 F C 2.235 177.834 175.800 -0.335 0.000 1.080 356 F CA 0.690 58.564 58.000 -0.211 0.000 1.417 356 F CB -0.118 38.804 39.000 -0.131 0.000 1.070 356 F HN 0.028 nan 8.300 nan 0.000 0.546 357 I N -3.439 116.833 120.570 -0.497 0.000 4.244 357 I HA -0.024 4.146 4.170 -0.000 0.000 0.318 357 I C 1.010 176.793 176.117 -0.558 0.000 1.282 357 I CA 0.216 61.098 61.300 -0.696 0.000 1.276 357 I CB 0.262 37.413 38.000 -1.415 0.000 1.183 357 I HN 0.087 nan 8.210 nan 0.000 0.431 358 W N 1.850 122.801 121.300 -0.582 0.000 2.714 358 W HA 0.479 5.139 4.660 -0.000 0.000 0.353 358 W C 0.817 177.047 176.519 -0.482 0.000 0.999 358 W CA -0.901 56.002 57.345 -0.737 0.000 1.629 358 W CB -0.211 28.327 29.460 -1.536 0.000 1.106 358 W HN -0.163 nan 8.180 nan 0.000 0.545 359 A N 1.179 123.912 122.820 -0.145 0.000 2.477 359 A HA 0.199 4.519 4.320 -0.000 0.000 0.246 359 A C 1.268 178.856 177.584 0.007 0.000 1.078 359 A CA 0.123 52.128 52.037 -0.053 0.000 0.770 359 A CB 0.490 19.241 19.000 -0.415 0.000 1.011 359 A HN 0.186 nan 8.150 nan 0.000 0.494 360 M N 1.084 120.733 119.600 0.082 0.000 2.358 360 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 360 M C 0.730 177.064 176.300 0.057 0.000 1.064 360 M CA 1.621 56.968 55.300 0.078 0.000 1.093 360 M CB -0.268 32.387 32.600 0.092 0.000 1.401 360 M HN 0.881 nan 8.290 nan 0.000 0.440 361 D N -0.490 119.951 120.400 0.069 0.000 2.388 361 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 361 D C 1.289 177.602 176.300 0.021 0.000 1.133 361 D CA 0.280 54.319 54.000 0.065 0.000 0.831 361 D CB -0.240 40.624 40.800 0.107 0.000 0.962 361 D HN 0.153 nan 8.370 nan 0.000 0.502 362 A N 1.382 124.155 122.820 -0.078 0.000 1.978 362 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 362 A C -0.232 176.961 177.584 -0.653 0.000 1.170 362 A CA 1.036 52.848 52.037 -0.375 0.000 0.636 362 A CB -1.105 17.499 19.000 -0.659 0.000 0.810 362 A HN 0.265 nan 8.150 nan 0.000 0.448 363 P HA -0.128 nan 4.420 nan 0.000 0.214 363 P C 1.236 178.500 177.300 -0.060 0.000 1.162 363 P CA 1.376 64.418 63.100 -0.096 0.000 0.874 363 P CB -0.070 31.673 31.700 0.071 0.000 0.784 364 Q N -0.644 119.135 119.800 -0.034 0.000 2.167 364 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 364 Q C 2.016 178.007 176.000 -0.015 0.000 0.970 364 Q CA 1.209 57.010 55.803 -0.003 0.000 0.855 364 Q CB -0.631 28.115 28.738 0.013 0.000 0.911 364 Q HN 0.288 nan 8.270 nan 0.000 0.438 365 E N -0.840 119.320 120.200 -0.067 0.000 2.140 365 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 365 E C 1.499 178.086 176.600 -0.022 0.000 0.973 365 E CA 0.909 57.253 56.400 -0.092 0.000 0.829 365 E CB 0.561 30.091 29.700 -0.283 0.000 0.781 365 E HN 0.213 nan 8.360 nan 0.000 0.466 366 V N -0.647 119.177 119.914 -0.150 0.000 3.161 366 V HA -0.060 4.060 4.120 -0.000 0.000 0.221 366 V C 1.827 177.814 176.094 -0.179 0.000 1.296 366 V CA 0.078 62.230 62.300 -0.247 0.000 1.306 366 V CB -0.634 30.971 31.823 -0.364 0.000 1.171 366 V HN -0.007 nan 8.190 nan 0.000 0.513 367 Y N 2.221 122.422 120.300 -0.164 0.000 2.069 367 Y HA -0.229 4.320 4.550 -0.000 0.000 0.278 367 Y C 2.598 178.411 175.900 -0.144 0.000 1.175 367 Y CA 1.453 59.446 58.100 -0.178 0.000 1.134 367 Y CB -1.512 36.884 38.460 -0.107 0.000 0.965 367 Y HN 0.311 nan 8.280 nan 0.000 0.498 368 N N 0.400 119.153 118.700 0.087 0.000 2.061 368 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 368 N C 1.316 176.847 175.510 0.034 0.000 1.030 368 N CA 1.660 54.740 53.050 0.051 0.000 0.856 368 N CB -0.630 37.889 38.487 0.053 0.000 1.023 368 N HN 0.386 nan 8.380 nan 0.000 0.424 369 D N 0.514 120.957 120.400 0.073 0.000 2.218 369 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 369 D C 2.043 178.389 176.300 0.075 0.000 0.976 369 D CA 0.386 54.455 54.000 0.116 0.000 0.853 369 D CB -0.153 40.814 40.800 0.279 0.000 0.939 369 D HN 0.359 nan 8.370 nan 0.000 0.481 370 I N 0.259 120.794 120.570 -0.059 0.000 2.233 370 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 370 I C 2.319 178.234 176.117 -0.336 0.000 1.093 370 I CA 0.517 61.635 61.300 -0.303 0.000 1.380 370 I CB -0.251 37.420 38.000 -0.549 0.000 1.067 370 I HN -0.106 nan 8.210 nan 0.000 0.413 371 V N 0.542 120.317 119.914 -0.232 0.000 2.282 371 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 371 V C 2.559 178.595 176.094 -0.096 0.000 1.057 371 V CA 2.278 64.460 62.300 -0.196 0.000 1.032 371 V CB -0.833 30.945 31.823 -0.074 0.000 0.645 371 V HN 0.376 nan 8.190 nan 0.000 0.447 372 S N -0.598 115.080 115.700 -0.036 0.000 2.348 372 S HA -0.205 4.265 4.470 -0.000 0.000 0.221 372 S C 1.974 176.584 174.600 0.016 0.000 1.033 372 S CA 1.948 60.154 58.200 0.009 0.000 1.010 372 S CB -0.423 62.789 63.200 0.020 0.000 0.891 372 S HN 0.455 nan 8.310 nan 0.000 0.442 373 M N 0.642 120.255 119.600 0.022 0.000 2.144 373 M HA -0.140 4.340 4.480 -0.000 0.000 0.260 373 M C 1.819 178.187 176.300 0.113 0.000 1.067 373 M CA 1.538 56.899 55.300 0.102 0.000 1.095 373 M CB -0.505 32.242 32.600 0.245 0.000 1.365 373 M HN 0.307 nan 8.290 nan 0.000 0.406 374 I N -0.999 119.540 120.570 -0.052 0.000 2.333 374 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 374 I C 2.096 178.204 176.117 -0.014 0.000 1.106 374 I CA 1.095 62.283 61.300 -0.186 0.000 1.411 374 I CB -0.425 37.179 38.000 -0.659 0.000 1.082 374 I HN 0.289 nan 8.210 nan 0.000 0.420 375 S N 0.534 116.272 115.700 0.063 0.000 2.894 375 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 375 S C 0.784 175.446 174.600 0.104 0.000 0.971 375 S CA 0.410 58.696 58.200 0.142 0.000 1.005 375 S CB -0.635 62.650 63.200 0.142 0.000 0.799 375 S HN 0.533 nan 8.310 nan 0.000 0.527 376 E N -0.481 119.783 120.200 0.107 0.000 2.846 376 E HA 0.167 4.517 4.350 -0.000 0.000 0.211 376 E C -0.317 176.356 176.600 0.121 0.000 0.975 376 E CA -0.151 56.308 56.400 0.098 0.000 1.211 376 E CB 0.548 30.296 29.700 0.081 0.000 1.052 376 E HN 0.416 nan 8.360 nan 0.000 0.487 377 D N 0.498 121.000 120.400 0.169 0.000 3.106 377 D HA 0.056 4.696 4.640 -0.000 0.000 0.216 377 D C 1.479 177.901 176.300 0.204 0.000 1.540 377 D CA 0.035 54.156 54.000 0.202 0.000 1.389 377 D CB 0.331 41.331 40.800 0.333 0.000 1.080 377 D HN -0.126 nan 8.370 nan 0.000 0.270 378 K N 0.777 121.375 120.400 0.329 0.000 2.099 378 K HA 0.038 4.358 4.320 -0.000 0.000 0.203 378 K C 1.136 177.863 176.600 0.213 0.000 1.047 378 K CA 0.478 56.944 56.287 0.298 0.000 0.963 378 K CB 0.550 33.354 32.500 0.507 0.000 0.759 378 K HN -0.140 nan 8.250 nan 0.000 0.451 379 K N 0.000 120.537 120.400 0.229 0.000 2.780 379 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 379 K CA 0.000 56.358 56.287 0.118 0.000 0.838 379 K CB 0.000 32.537 32.500 0.062 0.000 1.064 379 K HN 0.000 nan 8.250 nan 0.000 0.543