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 3ag4_1_C DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.310 175.328 -0.031 0.000 0.993 3 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 3 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 4 Q N 2.206 121.675 119.800 -0.552 0.000 2.227 4 Q HA 0.405 4.745 4.340 -0.000 0.000 0.245 4 Q C -0.274 175.305 176.000 -0.702 0.000 0.926 4 Q CA -0.373 55.114 55.803 -0.526 0.000 0.895 4 Q CB 1.949 30.337 28.738 -0.584 0.000 1.230 4 Q HN 0.619 nan 8.270 nan 0.000 0.450 5 T N -1.776 112.518 114.554 -0.432 0.000 3.296 5 T HA 0.222 4.572 4.350 -0.000 0.000 0.285 5 T C -0.468 174.152 174.700 -0.133 0.000 1.014 5 T CA -0.338 61.598 62.100 -0.275 0.000 0.920 5 T CB -0.578 68.198 68.868 -0.152 0.000 1.143 5 T HN 0.805 nan 8.240 nan 0.000 0.522 6 H N -1.054 118.005 119.070 -0.019 0.000 2.630 6 H HA 0.835 5.391 4.556 -0.000 0.000 0.343 6 H C 0.809 176.110 175.328 -0.045 0.000 1.232 6 H CA -0.982 55.077 56.048 0.018 0.000 1.294 6 H CB 1.097 30.955 29.762 0.160 0.000 1.746 6 H HN 0.008 nan 8.280 nan 0.000 0.593 7 A N 0.300 123.124 122.820 0.007 0.000 2.379 7 A HA 0.190 4.510 4.320 -0.000 0.000 0.236 7 A C -0.681 176.836 177.584 -0.111 0.000 1.272 7 A CA -0.331 51.633 52.037 -0.122 0.000 0.886 7 A CB -1.021 17.845 19.000 -0.224 0.000 0.962 7 A HN 0.506 nan 8.150 nan 0.000 0.504 8 Y N -0.800 119.805 120.300 0.509 0.000 2.354 8 Y HA 0.328 4.878 4.550 -0.000 0.000 0.322 8 Y C 0.787 176.909 175.900 0.371 0.000 1.253 8 Y CA -0.649 57.625 58.100 0.290 0.000 1.272 8 Y CB 0.465 38.951 38.460 0.043 0.000 1.255 8 Y HN 0.352 nan 8.280 nan 0.000 0.500 9 H N 3.708 122.982 119.070 0.340 0.000 2.594 9 H HA 0.291 4.847 4.556 -0.000 0.000 0.304 9 H C -0.938 174.468 175.328 0.130 0.000 1.068 9 H CA -0.972 55.201 56.048 0.209 0.000 1.308 9 H CB 0.501 30.360 29.762 0.161 0.000 1.409 9 H HN 0.437 nan 8.280 nan 0.000 0.460 10 M N 6.075 125.737 119.600 0.104 0.000 2.120 10 M HA 0.137 4.617 4.480 -0.000 0.000 0.354 10 M C -0.404 175.696 176.300 -0.334 0.000 1.287 10 M CA -0.627 54.627 55.300 -0.077 0.000 1.103 10 M CB 1.068 33.699 32.600 0.052 0.000 1.623 10 M HN 0.274 nan 8.290 nan 0.000 0.471 11 V N 4.321 123.987 119.914 -0.414 0.000 2.567 11 V HA 0.234 4.354 4.120 -0.000 0.000 0.289 11 V C 0.602 176.561 176.094 -0.226 0.000 1.049 11 V CA -0.917 61.110 62.300 -0.455 0.000 0.969 11 V CB 1.250 32.841 31.823 -0.387 0.000 0.995 11 V HN 0.802 nan 8.190 nan 0.000 0.471 12 N N 4.219 122.822 118.700 -0.162 0.000 2.454 12 N HA 0.178 4.918 4.740 -0.000 0.000 0.254 12 N C -2.515 172.898 175.510 -0.163 0.000 1.228 12 N CA -1.005 51.974 53.050 -0.118 0.000 0.900 12 N CB 0.181 38.623 38.487 -0.075 0.000 1.089 12 N HN 0.503 nan 8.380 nan 0.000 0.449 13 P HA -0.062 nan 4.420 nan 0.000 0.263 13 P C -0.863 176.278 177.300 -0.266 0.000 1.175 13 P CA 0.449 63.437 63.100 -0.186 0.000 0.761 13 P CB 0.599 32.211 31.700 -0.146 0.000 0.794 14 S N 2.699 118.189 115.700 -0.349 0.000 2.547 14 S HA 0.550 5.020 4.470 -0.000 0.000 0.281 14 S C -1.890 172.342 174.600 -0.612 0.000 1.118 14 S CA -1.382 56.493 58.200 -0.542 0.000 0.947 14 S CB 1.161 64.017 63.200 -0.573 0.000 1.053 14 S HN 0.273 nan 8.310 nan 0.000 0.482 15 P HA 0.153 nan 4.420 nan 0.000 0.240 15 P C 0.728 177.732 177.300 -0.494 0.000 1.190 15 P CA 0.280 62.948 63.100 -0.719 0.000 0.781 15 P CB -0.035 31.140 31.700 -0.876 0.000 0.931 16 W N 0.958 122.104 121.300 -0.257 0.000 2.388 16 W HA -0.008 4.652 4.660 -0.000 0.000 0.294 16 W C -0.575 175.862 176.519 -0.138 0.000 1.212 16 W CA 0.022 57.234 57.345 -0.220 0.000 1.271 16 W CB -2.297 26.979 29.460 -0.306 0.000 1.126 16 W HN 0.113 nan 8.180 nan 0.000 0.535 17 P HA -0.247 nan 4.420 nan 0.000 0.215 17 P C 1.776 179.137 177.300 0.102 0.000 1.157 17 P CA 1.517 64.653 63.100 0.060 0.000 0.874 17 P CB -0.238 31.413 31.700 -0.082 0.000 0.790 18 L N -0.637 120.597 121.223 0.018 0.000 2.072 18 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 18 L C 2.222 179.140 176.870 0.080 0.000 1.079 18 L CA 2.454 57.312 54.840 0.030 0.000 0.752 18 L CB -1.739 40.306 42.059 -0.025 0.000 0.906 18 L HN 0.046 nan 8.230 nan 0.000 0.436 19 T N -3.663 110.971 114.554 0.133 0.000 2.867 19 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 19 T C 1.958 176.751 174.700 0.155 0.000 1.057 19 T CA 0.874 63.077 62.100 0.172 0.000 1.136 19 T CB -1.338 67.710 68.868 0.300 0.000 0.874 19 T HN 0.387 nan 8.240 nan 0.000 0.466 20 G N 1.277 110.196 108.800 0.198 0.000 2.402 20 G HA2 0.086 4.046 3.960 -0.000 0.000 0.216 20 G HA3 0.086 4.046 3.960 -0.000 0.000 0.216 20 G C 1.940 176.901 174.900 0.102 0.000 1.162 20 G CA 0.799 45.992 45.100 0.155 0.000 0.777 20 G HN 0.736 nan 8.290 nan 0.000 0.539 21 A N 0.579 123.465 122.820 0.109 0.000 1.902 21 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 21 A C 2.426 180.046 177.584 0.060 0.000 1.181 21 A CA 1.283 53.366 52.037 0.076 0.000 0.623 21 A CB -0.404 18.637 19.000 0.069 0.000 0.818 21 A HN 0.352 nan 8.150 nan 0.000 0.443 22 L N 0.203 121.462 121.223 0.060 0.000 2.156 22 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 22 L C 2.963 179.859 176.870 0.044 0.000 1.095 22 L CA 1.382 56.250 54.840 0.048 0.000 0.770 22 L CB -0.436 41.650 42.059 0.046 0.000 0.914 22 L HN 0.620 nan 8.230 nan 0.000 0.439 23 S N 0.315 116.044 115.700 0.049 0.000 2.402 23 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 23 S C 2.128 176.747 174.600 0.031 0.000 1.021 23 S CA 0.869 59.090 58.200 0.035 0.000 0.974 23 S CB -0.153 63.067 63.200 0.033 0.000 0.800 23 S HN 0.338 nan 8.310 nan 0.000 0.484 24 A N 1.707 124.549 122.820 0.038 0.000 1.898 24 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 24 A C 2.226 179.837 177.584 0.044 0.000 1.181 24 A CA 1.431 53.492 52.037 0.040 0.000 0.620 24 A CB -0.909 18.118 19.000 0.044 0.000 0.819 24 A HN 0.599 nan 8.150 nan 0.000 0.442 25 L N -0.030 121.219 121.223 0.043 0.000 2.046 25 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 25 L C 2.220 179.114 176.870 0.040 0.000 1.077 25 L CA 1.727 56.593 54.840 0.044 0.000 0.747 25 L CB -0.505 41.577 42.059 0.038 0.000 0.896 25 L HN 0.394 nan 8.230 nan 0.000 0.432 26 L N -1.387 119.855 121.223 0.033 0.000 2.046 26 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 26 L C 2.578 179.461 176.870 0.022 0.000 1.077 26 L CA 1.641 56.496 54.840 0.025 0.000 0.747 26 L CB -0.547 41.523 42.059 0.018 0.000 0.896 26 L HN 0.331 nan 8.230 nan 0.000 0.432 27 M N -0.571 119.041 119.600 0.021 0.000 2.175 27 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 27 M C 2.487 178.804 176.300 0.029 0.000 1.063 27 M CA 2.159 57.466 55.300 0.012 0.000 1.119 27 M CB -0.661 31.948 32.600 0.015 0.000 1.377 27 M HN 0.461 nan 8.290 nan 0.000 0.415 28 T N -2.127 112.458 114.554 0.052 0.000 2.701 28 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 28 T C 1.966 176.721 174.700 0.092 0.000 1.040 28 T CA 1.588 63.735 62.100 0.078 0.000 1.147 28 T CB -0.689 68.232 68.868 0.088 0.000 0.865 28 T HN 0.203 nan 8.240 nan 0.000 0.426 29 S N 1.596 117.346 115.700 0.083 0.000 2.393 29 S HA -0.137 4.333 4.470 -0.000 0.000 0.234 29 S C 2.354 177.015 174.600 0.102 0.000 1.064 29 S CA 1.678 59.932 58.200 0.090 0.000 1.088 29 S CB -1.347 61.887 63.200 0.057 0.000 0.939 29 S HN 0.821 nan 8.310 nan 0.000 0.448 30 G N 0.944 109.783 108.800 0.065 0.000 2.446 30 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 30 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 30 G C 1.357 176.299 174.900 0.070 0.000 1.168 30 G CA 0.839 45.970 45.100 0.053 0.000 0.771 30 G HN 0.469 nan 8.290 nan 0.000 0.551 31 L N 0.414 121.649 121.223 0.021 0.000 2.093 31 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 31 L C 3.216 180.058 176.870 -0.048 0.000 1.085 31 L CA 1.416 56.195 54.840 -0.102 0.000 0.755 31 L CB -0.625 41.331 42.059 -0.171 0.000 0.904 31 L HN 0.197 nan 8.230 nan 0.000 0.435 32 T N -0.608 114.048 114.554 0.169 0.000 2.652 32 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 32 T C 1.876 176.857 174.700 0.468 0.000 1.039 32 T CA 1.422 63.748 62.100 0.377 0.000 1.153 32 T CB -0.200 68.875 68.868 0.345 0.000 0.863 32 T HN 0.078 nan 8.240 nan 0.000 0.428 33 M N -0.073 119.772 119.600 0.407 0.000 2.108 33 M HA -0.017 4.463 4.480 -0.000 0.000 0.261 33 M C 1.802 178.359 176.300 0.428 0.000 1.066 33 M CA 1.103 56.688 55.300 0.475 0.000 1.107 33 M CB -0.903 31.858 32.600 0.268 0.000 1.356 33 M HN 0.488 nan 8.290 nan 0.000 0.406 34 W N -0.246 121.105 121.300 0.085 0.000 2.378 34 W HA -0.200 4.460 4.660 -0.000 0.000 0.313 34 W C 1.829 178.400 176.519 0.087 0.000 1.197 34 W CA 1.388 58.746 57.345 0.021 0.000 1.304 34 W CB -0.820 28.561 29.460 -0.131 0.000 1.148 34 W HN 0.176 nan 8.180 nan 0.000 0.494 35 F N -0.790 119.096 119.950 -0.107 0.000 2.186 35 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 35 F C 2.509 177.928 175.800 -0.635 0.000 1.090 35 F CA 1.833 59.535 58.000 -0.498 0.000 1.307 35 F CB -1.187 37.559 39.000 -0.424 0.000 1.019 35 F HN 0.071 nan 8.300 nan 0.000 0.489 36 H N -4.024 115.023 119.070 -0.039 0.000 3.058 36 H HA 0.201 4.757 4.556 -0.000 0.000 0.258 36 H C 0.516 175.458 175.328 -0.643 0.000 1.015 36 H CA 0.391 56.174 56.048 -0.441 0.000 1.210 36 H CB 0.389 29.686 29.762 -0.775 0.000 1.481 36 H HN 0.156 nan 8.280 nan 0.000 0.492 37 F N 0.293 120.348 119.950 0.175 0.000 2.815 37 F HA 0.195 4.722 4.527 -0.000 0.000 0.323 37 F C 0.676 176.544 175.800 0.112 0.000 1.151 37 F CA -0.684 57.395 58.000 0.132 0.000 1.191 37 F CB 0.134 39.212 39.000 0.131 0.000 1.069 37 F HN -0.155 nan 8.300 nan 0.000 0.514 38 N N 1.587 120.402 118.700 0.191 0.000 2.702 38 N HA -0.259 4.481 4.740 -0.000 0.000 0.255 38 N C -0.489 175.159 175.510 0.230 0.000 0.983 38 N CA 0.912 54.063 53.050 0.169 0.000 0.768 38 N CB -0.677 37.870 38.487 0.100 0.000 0.918 38 N HN 0.269 nan 8.380 nan 0.000 0.540 39 S N -0.415 115.460 115.700 0.293 0.000 2.548 39 S HA 0.558 5.028 4.470 -0.000 0.000 0.276 39 S C 0.557 175.294 174.600 0.229 0.000 1.129 39 S CA -0.748 57.588 58.200 0.227 0.000 0.931 39 S CB 1.057 64.363 63.200 0.177 0.000 1.068 39 S HN 0.237 nan 8.310 nan 0.000 0.480 40 M N 2.950 122.620 119.600 0.117 0.000 2.356 40 M HA 0.086 4.566 4.480 -0.000 0.000 0.262 40 M C 1.216 177.493 176.300 -0.039 0.000 1.097 40 M CA 0.106 55.394 55.300 -0.020 0.000 0.991 40 M CB -0.163 32.363 32.600 -0.124 0.000 1.450 40 M HN 0.687 nan 8.290 nan 0.000 0.495 41 T N 1.464 116.025 114.554 0.011 0.000 2.668 41 T HA -0.082 4.268 4.350 -0.000 0.000 0.262 41 T C 1.817 176.512 174.700 -0.007 0.000 1.045 41 T CA 1.176 63.277 62.100 0.001 0.000 1.152 41 T CB -0.181 68.698 68.868 0.019 0.000 0.864 41 T HN 0.318 nan 8.240 nan 0.000 0.419 42 L N 0.529 121.758 121.223 0.010 0.000 2.013 42 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 42 L C 2.506 179.367 176.870 -0.014 0.000 1.073 42 L CA 1.109 55.953 54.840 0.008 0.000 0.753 42 L CB -0.562 41.514 42.059 0.027 0.000 0.890 42 L HN 0.241 nan 8.230 nan 0.000 0.432 43 L N -0.871 120.330 121.223 -0.037 0.000 2.042 43 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 43 L C 2.481 179.297 176.870 -0.091 0.000 1.076 43 L CA 1.850 56.641 54.840 -0.082 0.000 0.749 43 L CB -0.414 41.545 42.059 -0.167 0.000 0.893 43 L HN 0.175 nan 8.230 nan 0.000 0.432 44 M N -0.765 118.780 119.600 -0.093 0.000 2.117 44 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 44 M C 2.397 178.667 176.300 -0.049 0.000 1.065 44 M CA 1.715 56.967 55.300 -0.080 0.000 1.114 44 M CB -1.099 31.457 32.600 -0.074 0.000 1.361 44 M HN 0.296 nan 8.290 nan 0.000 0.408 45 I N -0.339 120.212 120.570 -0.033 0.000 2.179 45 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 45 I C 2.577 178.686 176.117 -0.014 0.000 1.088 45 I CA 1.499 62.788 61.300 -0.018 0.000 1.357 45 I CB -1.022 36.974 38.000 -0.007 0.000 1.051 45 I HN 0.327 nan 8.210 nan 0.000 0.409 46 G N 0.793 109.584 108.800 -0.014 0.000 2.422 46 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 46 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 46 G C 1.723 176.614 174.900 -0.015 0.000 1.140 46 G CA 0.375 45.471 45.100 -0.006 0.000 0.775 46 G HN 0.256 nan 8.290 nan 0.000 0.545 47 L N 0.530 121.734 121.223 -0.032 0.000 2.093 47 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 47 L C 3.155 180.009 176.870 -0.028 0.000 1.085 47 L CA 1.461 56.280 54.840 -0.034 0.000 0.755 47 L CB -0.684 41.342 42.059 -0.054 0.000 0.904 47 L HN 0.152 nan 8.230 nan 0.000 0.435 48 T N -1.197 113.340 114.554 -0.029 0.000 2.737 48 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 48 T C 1.961 176.650 174.700 -0.019 0.000 1.038 48 T CA 1.969 64.053 62.100 -0.027 0.000 1.144 48 T CB -0.453 68.400 68.868 -0.026 0.000 0.866 48 T HN 0.551 nan 8.240 nan 0.000 0.434 49 T N 0.793 115.342 114.554 -0.007 0.000 2.867 49 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 49 T C 1.865 176.564 174.700 -0.003 0.000 1.057 49 T CA 1.488 63.591 62.100 0.006 0.000 1.136 49 T CB -0.581 68.303 68.868 0.026 0.000 0.874 49 T HN 0.338 nan 8.240 nan 0.000 0.466 50 N N 0.877 119.571 118.700 -0.010 0.000 2.084 50 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 50 N C 1.992 177.473 175.510 -0.048 0.000 1.030 50 N CA 1.454 54.488 53.050 -0.026 0.000 0.849 50 N CB -0.351 38.124 38.487 -0.020 0.000 1.012 50 N HN 0.186 nan 8.380 nan 0.000 0.423 51 M N 0.135 119.717 119.600 -0.030 0.000 2.117 51 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 51 M C 2.082 178.373 176.300 -0.016 0.000 1.065 51 M CA 1.132 56.423 55.300 -0.016 0.000 1.114 51 M CB -1.219 31.373 32.600 -0.014 0.000 1.361 51 M HN 0.258 nan 8.290 nan 0.000 0.408 52 L N -0.708 120.494 121.223 -0.036 0.000 2.046 52 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 52 L C 2.475 179.254 176.870 -0.152 0.000 1.077 52 L CA 1.311 56.120 54.840 -0.052 0.000 0.747 52 L CB -1.015 41.013 42.059 -0.053 0.000 0.896 52 L HN 0.304 nan 8.230 nan 0.000 0.432 53 T N -0.266 114.205 114.554 -0.139 0.000 2.652 53 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 53 T C 1.924 176.448 174.700 -0.293 0.000 1.039 53 T CA 1.652 63.639 62.100 -0.189 0.000 1.153 53 T CB -0.234 68.634 68.868 0.000 0.000 0.863 53 T HN 0.215 nan 8.240 nan 0.000 0.428 54 M N -0.292 119.121 119.600 -0.312 0.000 2.108 54 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 54 M C 2.210 178.329 176.300 -0.303 0.000 1.066 54 M CA 1.725 56.678 55.300 -0.578 0.000 1.107 54 M CB -0.466 31.884 32.600 -0.416 0.000 1.356 54 M HN 0.298 nan 8.290 nan 0.000 0.406 55 Y N 1.193 121.379 120.300 -0.189 0.000 2.114 55 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 55 Y C 2.286 178.086 175.900 -0.167 0.000 1.143 55 Y CA 2.008 60.056 58.100 -0.086 0.000 1.135 55 Y CB -0.443 37.959 38.460 -0.097 0.000 0.980 55 Y HN 0.228 nan 8.280 nan 0.000 0.499 56 Q N -1.145 118.332 119.800 -0.538 0.000 2.119 56 Q HA -0.207 4.133 4.340 -0.000 0.000 0.201 56 Q C 2.102 177.717 176.000 -0.641 0.000 0.972 56 Q CA 1.428 56.767 55.803 -0.773 0.000 0.847 56 Q CB -0.581 27.378 28.738 -1.299 0.000 0.903 56 Q HN 0.667 nan 8.270 nan 0.000 0.433 57 W N 0.179 120.982 121.300 -0.828 0.000 2.355 57 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 57 W C 1.226 177.610 176.519 -0.225 0.000 1.206 57 W CA 1.074 58.160 57.345 -0.432 0.000 1.284 57 W CB -0.493 28.655 29.460 -0.520 0.000 1.145 57 W HN 0.293 nan 8.180 nan 0.000 0.502 58 W N 0.859 122.203 121.300 0.074 0.000 2.388 58 W HA -0.087 4.573 4.660 -0.000 0.000 0.294 58 W C 2.522 178.997 176.519 -0.073 0.000 1.212 58 W CA 1.258 58.601 57.345 -0.003 0.000 1.271 58 W CB -1.374 28.015 29.460 -0.117 0.000 1.126 58 W HN 0.020 nan 8.180 nan 0.000 0.535 59 R N 0.988 121.458 120.500 -0.049 0.000 2.112 59 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 59 R C 1.606 177.913 176.300 0.011 0.000 1.137 59 R CA 2.483 58.499 56.100 -0.139 0.000 0.944 59 R CB -0.570 29.481 30.300 -0.414 0.000 0.857 59 R HN -0.028 nan 8.270 nan 0.000 0.435 60 D N -0.116 120.326 120.400 0.070 0.000 2.123 60 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 60 D C 1.975 178.374 176.300 0.166 0.000 0.992 60 D CA 1.289 55.377 54.000 0.146 0.000 0.833 60 D CB -0.263 40.661 40.800 0.207 0.000 0.954 60 D HN 0.127 nan 8.370 nan 0.000 0.455 61 V N 1.035 121.096 119.914 0.245 0.000 2.332 61 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 61 V C 2.470 178.601 176.094 0.062 0.000 1.055 61 V CA 1.140 63.603 62.300 0.271 0.000 1.038 61 V CB -0.368 31.719 31.823 0.440 0.000 0.651 61 V HN 0.210 nan 8.190 nan 0.000 0.450 62 I N -0.534 120.029 120.570 -0.011 0.000 2.226 62 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 62 I C 2.731 178.544 176.117 -0.507 0.000 1.100 62 I CA 1.493 62.643 61.300 -0.250 0.000 1.374 62 I CB -0.409 37.470 38.000 -0.201 0.000 1.057 62 I HN 0.207 nan 8.210 nan 0.000 0.413 63 R N 0.654 121.005 120.500 -0.249 0.000 2.091 63 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 63 R C 2.077 178.364 176.300 -0.021 0.000 1.136 63 R CA 1.525 57.588 56.100 -0.062 0.000 0.959 63 R CB -0.265 30.131 30.300 0.161 0.000 0.856 63 R HN 0.442 nan 8.270 nan 0.000 0.437 64 E N -0.365 119.838 120.200 0.005 0.000 2.285 64 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 64 E C 1.786 178.343 176.600 -0.072 0.000 0.997 64 E CA 1.289 57.757 56.400 0.114 0.000 0.845 64 E CB 0.311 30.145 29.700 0.224 0.000 0.782 64 E HN 0.357 nan 8.360 nan 0.000 0.491 65 S N -0.613 114.885 115.700 -0.337 0.000 2.783 65 S HA 0.004 4.474 4.470 -0.000 0.000 0.205 65 S C 2.136 176.482 174.600 -0.423 0.000 0.910 65 S CA 0.484 58.340 58.200 -0.572 0.000 0.861 65 S CB -0.452 62.131 63.200 -1.028 0.000 0.830 65 S HN -0.016 nan 8.310 nan 0.000 0.630 66 T N 1.940 116.179 114.554 -0.524 0.000 2.720 66 T HA 0.057 4.407 4.350 -0.000 0.000 0.268 66 T C 1.296 175.849 174.700 -0.245 0.000 1.037 66 T CA 1.659 63.456 62.100 -0.504 0.000 1.144 66 T CB -0.565 67.764 68.868 -0.898 0.000 0.864 66 T HN 0.468 nan 8.240 nan 0.000 0.444 67 F N 0.358 120.191 119.950 -0.195 0.000 2.505 67 F HA 0.195 4.722 4.527 -0.000 0.000 0.289 67 F C 2.635 178.369 175.800 -0.111 0.000 1.101 67 F CA -0.033 57.883 58.000 -0.140 0.000 1.446 67 F CB 0.147 39.081 39.000 -0.110 0.000 1.123 67 F HN 0.050 nan 8.300 nan 0.000 0.564 68 Q N -0.236 119.585 119.800 0.035 0.000 2.280 68 Q HA 0.218 4.558 4.340 -0.000 0.000 0.228 68 Q C 1.284 177.126 176.000 -0.263 0.000 0.857 68 Q CA 0.482 56.254 55.803 -0.053 0.000 0.939 68 Q CB 1.384 30.167 28.738 0.076 0.000 1.114 68 Q HN 0.441 nan 8.270 nan 0.000 0.514 69 G N 1.153 109.825 108.800 -0.212 0.000 2.147 69 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 69 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 69 G C 0.358 175.135 174.900 -0.205 0.000 1.005 69 G CA 0.348 45.331 45.100 -0.194 0.000 0.713 69 G HN 0.444 nan 8.290 nan 0.000 0.515 70 H N -0.161 118.856 119.070 -0.088 0.000 2.555 70 H HA 0.041 4.597 4.556 -0.000 0.000 0.269 70 H C 0.762 176.155 175.328 0.107 0.000 0.988 70 H CA 0.722 56.703 56.048 -0.111 0.000 1.178 70 H CB 0.224 29.633 29.762 -0.589 0.000 1.373 70 H HN 0.696 nan 8.280 nan 0.000 0.588 71 H N 2.150 121.253 119.070 0.055 0.000 2.820 71 H HA 0.075 4.631 4.556 -0.000 0.000 0.248 71 H C 0.562 175.980 175.328 0.149 0.000 1.714 71 H CA -0.491 55.641 56.048 0.140 0.000 1.334 71 H CB 0.208 30.120 29.762 0.251 0.000 1.693 71 H HN 0.215 nan 8.280 nan 0.000 0.548 72 T N -0.298 114.349 114.554 0.155 0.000 2.734 72 T HA -0.018 4.332 4.350 -0.000 0.000 0.314 72 T C -1.482 173.216 174.700 -0.003 0.000 1.057 72 T CA -1.541 60.594 62.100 0.057 0.000 1.047 72 T CB 0.969 69.831 68.868 -0.009 0.000 0.991 72 T HN 0.163 nan 8.240 nan 0.000 0.540 73 P HA -0.100 nan 4.420 nan 0.000 0.217 73 P C 1.576 178.833 177.300 -0.071 0.000 1.148 73 P CA 1.596 64.648 63.100 -0.079 0.000 0.828 73 P CB -0.279 31.386 31.700 -0.059 0.000 0.783 74 A N -0.958 121.813 122.820 -0.081 0.000 1.872 74 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 74 A C 2.298 179.895 177.584 0.023 0.000 1.187 74 A CA 1.476 53.477 52.037 -0.061 0.000 0.614 74 A CB -1.554 17.264 19.000 -0.302 0.000 0.826 74 A HN -0.005 nan 8.150 nan 0.000 0.442 75 V N 0.092 120.001 119.914 -0.008 0.000 2.287 75 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 75 V C 2.716 178.728 176.094 -0.136 0.000 1.053 75 V CA 2.401 64.698 62.300 -0.006 0.000 1.027 75 V CB -0.815 30.990 31.823 -0.031 0.000 0.646 75 V HN 0.716 nan 8.190 nan 0.000 0.447 76 Q N -0.555 119.153 119.800 -0.153 0.000 2.119 76 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 76 Q C 2.480 178.291 176.000 -0.315 0.000 0.972 76 Q CA 1.327 56.972 55.803 -0.263 0.000 0.847 76 Q CB -0.057 28.538 28.738 -0.239 0.000 0.903 76 Q HN 0.450 nan 8.270 nan 0.000 0.433 77 K N -0.396 119.902 120.400 -0.170 0.000 2.057 77 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 77 K C 1.927 178.466 176.600 -0.103 0.000 1.049 77 K CA 1.296 57.487 56.287 -0.160 0.000 0.931 77 K CB -0.417 32.064 32.500 -0.032 0.000 0.714 77 K HN 0.349 nan 8.250 nan 0.000 0.440 78 G N 1.465 110.300 108.800 0.059 0.000 2.446 78 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 78 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 78 G C 1.658 176.597 174.900 0.065 0.000 1.168 78 G CA 0.659 45.865 45.100 0.178 0.000 0.771 78 G HN 0.222 nan 8.290 nan 0.000 0.551 79 L N -0.174 120.970 121.223 -0.132 0.000 2.081 79 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 79 L C 3.155 179.866 176.870 -0.266 0.000 1.080 79 L CA 1.213 55.911 54.840 -0.236 0.000 0.754 79 L CB -0.310 41.466 42.059 -0.472 0.000 0.893 79 L HN 0.157 nan 8.230 nan 0.000 0.433 80 R N -1.396 118.855 120.500 -0.414 0.000 2.075 80 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 80 R C 2.349 178.773 176.300 0.207 0.000 1.126 80 R CA 1.441 57.558 56.100 0.029 0.000 0.963 80 R CB -0.480 29.803 30.300 -0.029 0.000 0.858 80 R HN 0.222 nan 8.270 nan 0.000 0.435 81 Y N 0.262 120.651 120.300 0.148 0.000 2.128 81 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 81 Y C 2.634 178.638 175.900 0.174 0.000 1.154 81 Y CA 1.567 59.746 58.100 0.132 0.000 1.149 81 Y CB -1.049 37.458 38.460 0.078 0.000 0.976 81 Y HN 0.172 nan 8.280 nan 0.000 0.505 82 G N -1.042 107.957 108.800 0.331 0.000 2.422 82 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 82 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 82 G C 1.689 176.803 174.900 0.355 0.000 1.146 82 G CA 1.099 46.372 45.100 0.287 0.000 0.769 82 G HN 0.310 nan 8.290 nan 0.000 0.547 83 M N 0.447 120.318 119.600 0.451 0.000 2.099 83 M HA 0.180 4.660 4.480 -0.000 0.000 0.262 83 M C 2.349 178.959 176.300 0.516 0.000 1.067 83 M CA 1.159 56.796 55.300 0.561 0.000 1.124 83 M CB -0.389 32.670 32.600 0.765 0.000 1.353 83 M HN 0.204 nan 8.290 nan 0.000 0.410 84 I N -0.428 120.396 120.570 0.424 0.000 2.208 84 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 84 I C 2.112 178.339 176.117 0.183 0.000 1.097 84 I CA 1.302 62.733 61.300 0.218 0.000 1.363 84 I CB -0.497 37.559 38.000 0.094 0.000 1.051 84 I HN 0.317 nan 8.210 nan 0.000 0.413 85 L N -0.584 120.772 121.223 0.223 0.000 2.046 85 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 85 L C 2.553 179.523 176.870 0.166 0.000 1.077 85 L CA 1.322 56.264 54.840 0.169 0.000 0.747 85 L CB -0.685 41.480 42.059 0.176 0.000 0.896 85 L HN 0.198 nan 8.230 nan 0.000 0.432 86 F N 0.916 120.934 119.950 0.113 0.000 2.069 86 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 86 F C 2.305 178.128 175.800 0.038 0.000 1.113 86 F CA 1.607 59.663 58.000 0.094 0.000 1.214 86 F CB -0.195 38.884 39.000 0.131 0.000 0.978 86 F HN -0.119 nan 8.300 nan 0.000 0.474 87 I N -0.047 120.497 120.570 -0.043 0.000 2.226 87 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 87 I C 2.392 178.312 176.117 -0.327 0.000 1.100 87 I CA 1.367 62.457 61.300 -0.350 0.000 1.374 87 I CB -0.489 37.438 38.000 -0.121 0.000 1.057 87 I HN 0.163 nan 8.210 nan 0.000 0.413 88 I N 0.725 121.218 120.570 -0.128 0.000 2.151 88 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 88 I C 2.814 178.886 176.117 -0.076 0.000 1.080 88 I CA 2.046 63.305 61.300 -0.069 0.000 1.339 88 I CB -0.497 37.494 38.000 -0.014 0.000 1.039 88 I HN 0.354 nan 8.210 nan 0.000 0.409 89 S N 0.346 115.976 115.700 -0.117 0.000 2.399 89 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 89 S C 1.785 176.324 174.600 -0.101 0.000 1.022 89 S CA 1.116 59.256 58.200 -0.100 0.000 0.983 89 S CB -0.406 62.727 63.200 -0.111 0.000 0.803 89 S HN 0.467 nan 8.310 nan 0.000 0.480 90 E N 0.778 120.828 120.200 -0.251 0.000 2.152 90 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 90 E C 2.251 179.047 176.600 0.327 0.000 0.983 90 E CA 0.946 57.318 56.400 -0.046 0.000 0.818 90 E CB -0.329 29.150 29.700 -0.368 0.000 0.758 90 E HN 0.472 nan 8.360 nan 0.000 0.467 91 V N 1.891 121.922 119.914 0.194 0.000 2.358 91 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 91 V C 2.395 178.634 176.094 0.242 0.000 1.047 91 V CA 1.105 63.594 62.300 0.316 0.000 1.035 91 V CB -0.339 31.564 31.823 0.135 0.000 0.658 91 V HN 0.263 nan 8.190 nan 0.000 0.452 92 L N -1.095 120.215 121.223 0.146 0.000 2.083 92 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 92 L C 2.357 179.324 176.870 0.162 0.000 1.083 92 L CA 2.130 57.044 54.840 0.123 0.000 0.752 92 L CB -1.250 40.856 42.059 0.078 0.000 0.899 92 L HN 0.386 nan 8.230 nan 0.000 0.433 93 F N 0.500 120.460 119.950 0.017 0.000 2.095 93 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 93 F C 2.388 178.172 175.800 -0.025 0.000 1.104 93 F CA 1.574 59.529 58.000 -0.075 0.000 1.232 93 F CB -0.576 38.344 39.000 -0.134 0.000 0.987 93 F HN -0.076 nan 8.300 nan 0.000 0.475 94 F N 0.185 120.258 119.950 0.205 0.000 2.186 94 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 94 F C 2.522 178.534 175.800 0.352 0.000 1.090 94 F CA 1.829 60.008 58.000 0.297 0.000 1.307 94 F CB -1.232 38.000 39.000 0.386 0.000 1.019 94 F HN -0.141 nan 8.300 nan 0.000 0.489 95 T N -0.555 114.225 114.554 0.377 0.000 2.685 95 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 95 T C 2.293 177.150 174.700 0.261 0.000 1.034 95 T CA 1.560 63.832 62.100 0.288 0.000 1.149 95 T CB -1.042 67.909 68.868 0.138 0.000 0.860 95 T HN 0.482 nan 8.240 nan 0.000 0.449 96 G N 0.016 108.817 108.800 0.001 0.000 2.422 96 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.218 96 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.218 96 G C 1.167 175.913 174.900 -0.258 0.000 1.140 96 G CA 0.255 45.254 45.100 -0.168 0.000 0.775 96 G HN 0.465 nan 8.290 nan 0.000 0.545 97 F N -0.118 119.814 119.950 -0.030 0.000 2.259 97 F HA 0.234 4.761 4.527 -0.000 0.000 0.298 97 F C 2.196 178.009 175.800 0.021 0.000 1.088 97 F CA 0.131 58.095 58.000 -0.061 0.000 1.358 97 F CB -0.495 38.387 39.000 -0.196 0.000 1.040 97 F HN 0.059 nan 8.300 nan 0.000 0.505 98 F N -1.415 118.726 119.950 0.319 0.000 2.186 98 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 98 F C 2.309 178.380 175.800 0.452 0.000 1.090 98 F CA 1.127 59.337 58.000 0.349 0.000 1.307 98 F CB -0.770 38.406 39.000 0.293 0.000 1.019 98 F HN 0.050 nan 8.300 nan 0.000 0.489 99 W N 1.398 122.886 121.300 0.313 0.000 2.354 99 W HA -0.190 4.470 4.660 -0.000 0.000 0.315 99 W C 2.444 179.056 176.519 0.156 0.000 1.206 99 W CA 1.942 59.405 57.345 0.198 0.000 1.290 99 W CB -1.129 28.369 29.460 0.064 0.000 1.152 99 W HN 0.008 nan 8.180 nan 0.000 0.489 100 A N 0.392 123.400 122.820 0.313 0.000 1.884 100 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 100 A C 2.075 179.778 177.584 0.198 0.000 1.197 100 A CA 2.119 54.246 52.037 0.150 0.000 0.637 100 A CB -1.735 17.310 19.000 0.076 0.000 0.827 100 A HN 0.371 nan 8.150 nan 0.000 0.450 101 F N -0.696 119.286 119.950 0.054 0.000 2.069 101 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 101 F C 2.156 177.840 175.800 -0.194 0.000 1.113 101 F CA 1.884 59.806 58.000 -0.130 0.000 1.214 101 F CB -0.724 38.100 39.000 -0.293 0.000 0.978 101 F HN 0.332 nan 8.300 nan 0.000 0.474 102 Y N -1.054 119.146 120.300 -0.166 0.000 2.242 102 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 102 Y C 2.702 178.468 175.900 -0.223 0.000 1.137 102 Y CA 1.770 59.672 58.100 -0.329 0.000 1.181 102 Y CB -0.821 37.566 38.460 -0.122 0.000 0.989 102 Y HN 0.266 nan 8.280 nan 0.000 0.527 103 H N -0.661 118.446 119.070 0.061 0.000 2.319 103 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 103 H C 2.177 177.453 175.328 -0.087 0.000 1.092 103 H CA 2.137 58.221 56.048 0.059 0.000 1.302 103 H CB -0.029 29.835 29.762 0.169 0.000 1.373 103 H HN 0.108 nan 8.280 nan 0.000 0.497 104 S N -0.857 114.818 115.700 -0.041 0.000 2.414 104 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 104 S C 2.261 176.572 174.600 -0.482 0.000 1.022 104 S CA 0.853 58.983 58.200 -0.118 0.000 0.958 104 S CB -0.104 63.065 63.200 -0.050 0.000 0.797 104 S HN 0.685 nan 8.310 nan 0.000 0.493 105 S N 1.597 116.689 115.700 -1.013 0.000 2.446 105 S HA 0.199 4.669 4.470 -0.000 0.000 0.225 105 S C 1.684 175.941 174.600 -0.572 0.000 1.016 105 S CA 0.212 57.526 58.200 -1.476 0.000 0.943 105 S CB -0.516 61.208 63.200 -2.461 0.000 0.786 105 S HN 0.384 nan 8.310 nan 0.000 0.508 106 L N 0.784 121.842 121.223 -0.275 0.000 2.313 106 L HA 0.273 4.613 4.340 -0.000 0.000 0.214 106 L C 1.406 178.226 176.870 -0.084 0.000 1.119 106 L CA 0.834 55.641 54.840 -0.055 0.000 0.809 106 L CB -0.257 41.790 42.059 -0.021 0.000 0.933 106 L HN 0.486 nan 8.230 nan 0.000 0.449 107 A N 0.324 123.063 122.820 -0.134 0.000 3.355 107 A HA 0.420 4.740 4.320 -0.000 0.000 0.290 107 A C -2.453 175.109 177.584 -0.036 0.000 0.973 107 A CA -0.923 51.059 52.037 -0.092 0.000 0.933 107 A CB -0.288 18.616 19.000 -0.160 0.000 1.138 107 A HN -0.108 nan 8.150 nan 0.000 0.490 108 P HA 0.203 nan 4.420 nan 0.000 0.267 108 P C 0.534 177.882 177.300 0.080 0.000 1.205 108 P CA 0.624 63.798 63.100 0.124 0.000 0.765 108 P CB 0.880 32.721 31.700 0.236 0.000 0.828 109 T N 0.683 115.290 114.554 0.088 0.000 2.824 109 T HA 0.281 4.631 4.350 -0.000 0.000 0.277 109 T C -1.798 172.927 174.700 0.042 0.000 0.975 109 T CA -1.783 60.350 62.100 0.055 0.000 0.966 109 T CB 0.119 69.024 68.868 0.061 0.000 1.054 109 T HN 0.090 nan 8.240 nan 0.000 0.533 110 P HA -0.036 nan 4.420 nan 0.000 0.216 110 P C 1.245 178.552 177.300 0.011 0.000 1.150 110 P CA 0.938 64.046 63.100 0.014 0.000 0.837 110 P CB -0.041 31.665 31.700 0.010 0.000 0.786 111 E N -0.600 119.610 120.200 0.017 0.000 2.187 111 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 111 E C 1.628 178.228 176.600 -0.000 0.000 1.004 111 E CA 0.994 57.400 56.400 0.011 0.000 0.813 111 E CB -0.893 28.820 29.700 0.021 0.000 0.736 111 E HN 0.292 nan 8.360 nan 0.000 0.468 112 L N -1.504 119.724 121.223 0.008 0.000 2.558 112 L HA 0.187 4.527 4.340 -0.000 0.000 0.225 112 L C 1.399 178.240 176.870 -0.048 0.000 1.128 112 L CA 0.465 55.293 54.840 -0.021 0.000 0.868 112 L CB -0.048 42.024 42.059 0.022 0.000 1.006 112 L HN 0.400 nan 8.230 nan 0.000 0.454 113 G N -0.666 108.117 108.800 -0.028 0.000 2.179 113 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 113 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 113 G C 0.902 175.791 174.900 -0.018 0.000 0.990 113 G CA -0.081 44.997 45.100 -0.037 0.000 0.646 113 G HN 0.535 nan 8.290 nan 0.000 0.517 114 G N -1.178 107.625 108.800 0.005 0.000 2.225 114 G HA2 0.013 3.973 3.960 -0.000 0.000 0.267 114 G HA3 0.013 3.973 3.960 -0.000 0.000 0.267 114 G C 1.013 175.928 174.900 0.025 0.000 1.024 114 G CA 1.511 46.623 45.100 0.019 0.000 0.784 114 G HN 2.423 nan 8.290 nan 0.000 0.507 115 C N -3.251 116.067 119.300 0.030 0.000 3.171 115 C HA 0.888 5.348 4.460 -0.000 0.000 0.308 115 C C -0.300 174.743 174.990 0.090 0.000 1.334 115 C CA -1.818 57.219 59.018 0.032 0.000 1.473 115 C CB 1.967 29.686 27.740 -0.035 0.000 1.866 115 C HN 0.714 nan 8.230 nan 0.000 0.465 116 W N 2.502 123.728 121.300 -0.124 0.000 2.739 116 W HA 0.549 5.209 4.660 -0.000 0.000 0.331 116 W C -2.535 173.881 176.519 -0.171 0.000 1.049 116 W CA -1.638 55.626 57.345 -0.136 0.000 1.234 116 W CB 1.940 31.300 29.460 -0.168 0.000 1.404 116 W HN 0.746 nan 8.180 nan 0.000 0.477 117 P HA 0.219 nan 4.420 nan 0.000 0.270 117 P C -2.537 174.314 177.300 -0.749 0.000 1.223 117 P CA -0.861 61.575 63.100 -1.107 0.000 0.785 117 P CB -0.179 30.961 31.700 -0.934 0.000 0.923 118 P HA 0.029 nan 4.420 nan 0.000 0.269 118 P C -0.210 176.841 177.300 -0.415 0.000 1.217 118 P CA 0.261 63.081 63.100 -0.467 0.000 0.783 118 P CB 0.001 31.443 31.700 -0.430 0.000 0.898 119 T N 1.782 116.175 114.554 -0.268 0.000 2.905 119 T HA 0.268 4.618 4.350 -0.000 0.000 0.299 119 T C 1.391 175.925 174.700 -0.275 0.000 1.024 119 T CA 1.663 63.622 62.100 -0.236 0.000 1.151 119 T CB -0.609 68.174 68.868 -0.141 0.000 0.987 119 T HN 0.836 nan 8.240 nan 0.000 0.535 120 G N 2.700 111.306 108.800 -0.324 0.000 2.176 120 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 120 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 120 G C 0.121 174.738 174.900 -0.472 0.000 0.979 120 G CA -0.518 44.412 45.100 -0.283 0.000 0.641 120 G HN 0.634 nan 8.290 nan 0.000 0.530 121 I N 2.088 122.239 120.570 -0.698 0.000 2.359 121 I HA 0.364 4.534 4.170 -0.000 0.000 0.294 121 I C -0.148 175.368 176.117 -1.002 0.000 0.987 121 I CA -0.639 60.173 61.300 -0.814 0.000 1.225 121 I CB 1.096 38.425 38.000 -1.119 0.000 1.366 121 I HN 0.103 nan 8.210 nan 0.000 0.466 122 H N 6.286 125.165 119.070 -0.320 0.000 2.725 122 H HA 0.351 4.907 4.556 -0.000 0.000 0.283 122 H C -2.243 172.981 175.328 -0.172 0.000 1.110 122 H CA -1.717 54.205 56.048 -0.210 0.000 1.289 122 H CB 0.969 30.676 29.762 -0.091 0.000 1.400 122 H HN 0.251 nan 8.280 nan 0.000 0.493 123 P HA -0.006 nan 4.420 nan 0.000 0.271 123 P C 0.469 177.852 177.300 0.138 0.000 1.233 123 P CA -0.318 62.711 63.100 -0.120 0.000 0.789 123 P CB 1.003 32.668 31.700 -0.059 0.000 0.951 124 L N 1.490 122.874 121.223 0.268 0.000 2.467 124 L HA 0.120 4.460 4.340 -0.000 0.000 0.270 124 L C 1.139 178.156 176.870 0.246 0.000 1.205 124 L CA -0.270 54.743 54.840 0.289 0.000 0.828 124 L CB -0.134 42.174 42.059 0.415 0.000 1.101 124 L HN 0.414 nan 8.230 nan 0.000 0.479 125 N N 3.492 122.310 118.700 0.196 0.000 2.452 125 N HA 0.083 4.823 4.740 -0.000 0.000 0.266 125 N C -1.769 173.860 175.510 0.198 0.000 1.175 125 N CA -1.674 51.472 53.050 0.161 0.000 0.945 125 N CB 1.247 39.801 38.487 0.112 0.000 1.063 125 N HN 0.278 nan 8.380 nan 0.000 0.472 126 P HA -0.056 nan 4.420 nan 0.000 0.230 126 P C 0.917 178.320 177.300 0.172 0.000 1.158 126 P CA 0.452 63.668 63.100 0.194 0.000 0.769 126 P CB 0.409 32.099 31.700 -0.017 0.000 0.807 127 L N -0.663 120.610 121.223 0.084 0.000 2.591 127 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 127 L C 1.637 178.540 176.870 0.055 0.000 1.133 127 L CA 0.796 55.664 54.840 0.046 0.000 0.880 127 L CB -1.237 40.826 42.059 0.008 0.000 1.033 127 L HN 0.071 nan 8.230 nan 0.000 0.450 128 E N -0.882 119.370 120.200 0.087 0.000 3.522 128 E HA 0.085 4.435 4.350 -0.000 0.000 0.375 128 E C 1.695 178.328 176.600 0.055 0.000 0.507 128 E CA -0.024 56.416 56.400 0.068 0.000 1.936 128 E CB 0.144 29.893 29.700 0.081 0.000 2.246 128 E HN -0.110 nan 8.360 nan 0.000 0.492 129 V N 1.926 121.879 119.914 0.066 0.000 2.515 129 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 129 V C -1.159 174.939 176.094 0.007 0.000 1.058 129 V CA 1.724 64.031 62.300 0.012 0.000 1.064 129 V CB -1.376 30.456 31.823 0.015 0.000 0.675 129 V HN 0.290 nan 8.190 nan 0.000 0.461 130 P HA -0.150 nan 4.420 nan 0.000 0.216 130 P C 1.906 179.220 177.300 0.023 0.000 1.150 130 P CA 1.108 64.290 63.100 0.136 0.000 0.837 130 P CB -0.012 31.809 31.700 0.202 0.000 0.786 131 L N -0.887 120.333 121.223 -0.005 0.000 2.056 131 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 131 L C 2.093 178.866 176.870 -0.161 0.000 1.078 131 L CA 1.633 56.363 54.840 -0.184 0.000 0.749 131 L CB -1.552 40.470 42.059 -0.063 0.000 0.901 131 L HN -0.129 nan 8.230 nan 0.000 0.433 132 L N 0.220 121.377 121.223 -0.110 0.000 1.970 132 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 132 L C 2.309 179.057 176.870 -0.204 0.000 1.071 132 L CA 1.915 56.674 54.840 -0.135 0.000 0.751 132 L CB -1.248 40.726 42.059 -0.142 0.000 0.889 132 L HN 0.372 nan 8.230 nan 0.000 0.432 133 N N -0.645 117.898 118.700 -0.263 0.000 2.069 133 N HA -0.218 4.522 4.740 -0.000 0.000 0.196 133 N C 1.723 177.061 175.510 -0.286 0.000 1.024 133 N CA 2.205 55.056 53.050 -0.331 0.000 0.869 133 N CB -0.802 37.352 38.487 -0.556 0.000 1.035 133 N HN 0.496 nan 8.380 nan 0.000 0.434 134 T N 0.538 115.000 114.554 -0.154 0.000 2.684 134 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 134 T C 2.196 176.839 174.700 -0.094 0.000 1.036 134 T CA 1.817 63.891 62.100 -0.044 0.000 1.148 134 T CB -0.407 68.308 68.868 -0.254 0.000 0.863 134 T HN 0.515 nan 8.240 nan 0.000 0.436 135 S N 1.034 116.671 115.700 -0.105 0.000 2.423 135 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 135 S C 2.142 176.729 174.600 -0.021 0.000 1.014 135 S CA 0.641 58.811 58.200 -0.051 0.000 0.965 135 S CB -0.772 62.405 63.200 -0.039 0.000 0.785 135 S HN 0.293 nan 8.310 nan 0.000 0.495 136 V N 1.701 121.585 119.914 -0.050 0.000 2.358 136 V HA -0.018 4.102 4.120 -0.000 0.000 0.246 136 V C 2.503 178.610 176.094 0.022 0.000 1.047 136 V CA 1.517 63.822 62.300 0.008 0.000 1.035 136 V CB -0.620 31.182 31.823 -0.035 0.000 0.658 136 V HN 0.479 nan 8.190 nan 0.000 0.452 137 L N -1.123 120.052 121.223 -0.080 0.000 2.127 137 L HA -0.045 4.295 4.340 -0.000 0.000 0.203 137 L C 2.353 179.212 176.870 -0.018 0.000 1.080 137 L CA 1.108 55.870 54.840 -0.130 0.000 0.768 137 L CB -0.343 41.466 42.059 -0.416 0.000 0.924 137 L HN 0.297 nan 8.230 nan 0.000 0.444 138 L N -0.112 121.110 121.223 -0.002 0.000 2.042 138 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 138 L C 2.868 179.795 176.870 0.095 0.000 1.076 138 L CA 1.332 56.201 54.840 0.049 0.000 0.749 138 L CB -0.672 41.406 42.059 0.032 0.000 0.893 138 L HN 0.255 nan 8.230 nan 0.000 0.432 139 A N -0.009 122.864 122.820 0.088 0.000 1.908 139 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 139 A C 2.509 180.193 177.584 0.166 0.000 1.181 139 A CA 2.109 54.216 52.037 0.117 0.000 0.627 139 A CB -0.709 18.353 19.000 0.104 0.000 0.818 139 A HN 0.544 nan 8.150 nan 0.000 0.445 140 S N -0.646 115.172 115.700 0.197 0.000 2.428 140 S HA 0.074 4.544 4.470 -0.000 0.000 0.230 140 S C 1.940 176.734 174.600 0.323 0.000 1.014 140 S CA 1.198 59.556 58.200 0.262 0.000 0.957 140 S CB -0.845 62.609 63.200 0.423 0.000 0.784 140 S HN 0.645 nan 8.310 nan 0.000 0.499 141 G N 1.173 110.160 108.800 0.312 0.000 2.443 141 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.219 141 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.219 141 G C 1.352 176.463 174.900 0.352 0.000 1.131 141 G CA 0.863 46.184 45.100 0.369 0.000 0.775 141 G HN 0.482 nan 8.290 nan 0.000 0.547 142 V N 1.812 121.881 119.914 0.259 0.000 2.323 142 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 142 V C 3.215 179.488 176.094 0.299 0.000 1.041 142 V CA 2.215 64.660 62.300 0.241 0.000 1.025 142 V CB -0.385 31.539 31.823 0.168 0.000 0.656 142 V HN 0.572 nan 8.190 nan 0.000 0.451 143 S N -0.033 115.839 115.700 0.287 0.000 2.402 143 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 143 S C 2.035 176.796 174.600 0.267 0.000 1.021 143 S CA 1.419 59.832 58.200 0.354 0.000 0.974 143 S CB -0.593 62.772 63.200 0.275 0.000 0.800 143 S HN 0.520 nan 8.310 nan 0.000 0.484 144 I N 1.696 122.387 120.570 0.201 0.000 2.676 144 I HA -0.131 4.039 4.170 -0.000 0.000 0.259 144 I C 1.831 178.140 176.117 0.320 0.000 1.194 144 I CA 1.179 62.575 61.300 0.160 0.000 1.473 144 I CB -0.306 37.684 38.000 -0.018 0.000 1.096 144 I HN 0.336 nan 8.210 nan 0.000 0.443 145 T N -0.162 114.628 114.554 0.393 0.000 2.896 145 T HA -0.191 4.159 4.350 -0.000 0.000 0.263 145 T C 1.284 176.316 174.700 0.553 0.000 1.050 145 T CA 1.029 63.428 62.100 0.497 0.000 1.140 145 T CB -0.380 68.754 68.868 0.444 0.000 0.877 145 T HN 0.593 nan 8.240 nan 0.000 0.457 146 W N 2.894 124.341 121.300 0.245 0.000 2.335 146 W HA -0.035 4.625 4.660 -0.000 0.000 0.311 146 W C 2.480 179.094 176.519 0.159 0.000 1.213 146 W CA 0.766 58.214 57.345 0.171 0.000 1.274 146 W CB -1.104 28.414 29.460 0.097 0.000 1.148 146 W HN 0.248 nan 8.180 nan 0.000 0.498 147 A N -0.233 122.586 122.820 -0.001 0.000 1.892 147 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 147 A C 2.222 179.705 177.584 -0.169 0.000 1.188 147 A CA 2.152 54.066 52.037 -0.205 0.000 0.631 147 A CB -1.710 17.277 19.000 -0.023 0.000 0.822 147 A HN 0.676 nan 8.150 nan 0.000 0.447 148 H N -1.690 117.368 119.070 -0.020 0.000 2.290 148 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 148 H C 2.123 177.310 175.328 -0.236 0.000 1.087 148 H CA 1.679 57.633 56.048 -0.156 0.000 1.291 148 H CB -0.178 29.703 29.762 0.200 0.000 1.369 148 H HN 0.665 nan 8.280 nan 0.000 0.492 149 H N -0.277 118.754 119.070 -0.065 0.000 2.387 149 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 149 H C 2.590 177.876 175.328 -0.070 0.000 1.099 149 H CA 1.303 57.295 56.048 -0.094 0.000 1.315 149 H CB 0.068 29.859 29.762 0.049 0.000 1.380 149 H HN 0.336 nan 8.280 nan 0.000 0.513 150 S N 0.816 116.555 115.700 0.065 0.000 2.356 150 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 150 S C 2.282 176.807 174.600 -0.125 0.000 1.032 150 S CA 0.858 59.061 58.200 0.004 0.000 1.005 150 S CB -0.405 62.757 63.200 -0.064 0.000 0.867 150 S HN 0.158 nan 8.310 nan 0.000 0.449 151 L N 1.900 122.944 121.223 -0.300 0.000 1.990 151 L HA -0.086 4.254 4.340 -0.000 0.000 0.213 151 L C 2.197 178.914 176.870 -0.256 0.000 1.072 151 L CA 1.893 56.503 54.840 -0.383 0.000 0.755 151 L CB -0.670 40.917 42.059 -0.788 0.000 0.889 151 L HN 0.318 nan 8.230 nan 0.000 0.432 152 M N -1.026 118.409 119.600 -0.275 0.000 2.202 152 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 152 M C 1.638 177.911 176.300 -0.045 0.000 1.063 152 M CA 1.672 56.895 55.300 -0.129 0.000 1.097 152 M CB -0.417 32.053 32.600 -0.218 0.000 1.382 152 M HN 0.313 nan 8.290 nan 0.000 0.413 153 E N -0.253 119.929 120.200 -0.031 0.000 2.494 153 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 153 E C 1.034 177.645 176.600 0.019 0.000 1.074 153 E CA 0.257 56.668 56.400 0.019 0.000 0.867 153 E CB -0.002 29.731 29.700 0.054 0.000 0.924 153 E HN 0.684 nan 8.360 nan 0.000 0.502 154 G N 2.314 111.111 108.800 -0.004 0.000 2.143 154 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.249 154 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.249 154 G C -0.145 174.759 174.900 0.007 0.000 0.981 154 G CA 0.243 45.349 45.100 0.010 0.000 0.665 154 G HN 0.324 nan 8.290 nan 0.000 0.528 155 D N -0.016 120.383 120.400 -0.003 0.000 2.467 155 D HA 0.365 5.005 4.640 -0.000 0.000 0.220 155 D C 1.457 177.724 176.300 -0.056 0.000 1.103 155 D CA -0.642 53.370 54.000 0.020 0.000 0.886 155 D CB 0.550 41.423 40.800 0.122 0.000 1.025 155 D HN 0.353 nan 8.370 nan 0.000 0.514 156 R N 4.011 124.458 120.500 -0.089 0.000 2.075 156 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 156 R C 1.814 177.979 176.300 -0.224 0.000 1.126 156 R CA 1.122 57.118 56.100 -0.173 0.000 0.963 156 R CB 0.119 30.318 30.300 -0.169 0.000 0.858 156 R HN 0.269 nan 8.270 nan 0.000 0.435 157 K N -0.419 119.848 120.400 -0.222 0.000 2.025 157 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 157 K C 1.649 178.075 176.600 -0.290 0.000 1.049 157 K CA 1.877 57.992 56.287 -0.285 0.000 0.933 157 K CB -0.157 32.135 32.500 -0.347 0.000 0.714 157 K HN 0.414 nan 8.250 nan 0.000 0.438 158 H N -0.410 118.608 119.070 -0.086 0.000 2.495 158 H HA -0.026 4.530 4.556 -0.000 0.000 0.287 158 H C 1.970 177.042 175.328 -0.426 0.000 1.033 158 H CA 1.012 56.988 56.048 -0.120 0.000 1.307 158 H CB 0.198 30.051 29.762 0.152 0.000 1.401 158 H HN 0.175 nan 8.280 nan 0.000 0.555 159 M N 0.741 120.195 119.600 -0.243 0.000 2.066 159 M HA -0.154 4.326 4.480 -0.000 0.000 0.259 159 M C 1.922 178.027 176.300 -0.325 0.000 1.074 159 M CA 1.615 56.702 55.300 -0.355 0.000 1.114 159 M CB -0.589 31.808 32.600 -0.338 0.000 1.306 159 M HN 0.335 nan 8.290 nan 0.000 0.411 160 L N -0.130 120.925 121.223 -0.281 0.000 2.013 160 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 160 L C 2.669 179.543 176.870 0.007 0.000 1.073 160 L CA 1.869 56.597 54.840 -0.186 0.000 0.753 160 L CB -0.914 40.952 42.059 -0.322 0.000 0.890 160 L HN 0.467 nan 8.230 nan 0.000 0.432 161 Q N -0.391 119.343 119.800 -0.110 0.000 2.002 161 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 161 Q C 2.338 178.234 176.000 -0.174 0.000 0.988 161 Q CA 2.093 57.859 55.803 -0.061 0.000 0.843 161 Q CB -0.185 28.535 28.738 -0.031 0.000 0.908 161 Q HN 0.551 nan 8.270 nan 0.000 0.420 162 A N 0.379 122.784 122.820 -0.691 0.000 1.902 162 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 162 A C 1.948 179.386 177.584 -0.244 0.000 1.181 162 A CA 1.348 52.931 52.037 -0.757 0.000 0.623 162 A CB -0.728 17.462 19.000 -1.349 0.000 0.818 162 A HN 0.469 nan 8.150 nan 0.000 0.443 163 L N -1.629 119.496 121.223 -0.162 0.000 2.093 163 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 163 L C 2.126 178.988 176.870 -0.013 0.000 1.085 163 L CA 1.929 56.760 54.840 -0.014 0.000 0.755 163 L CB -0.900 41.231 42.059 0.120 0.000 0.904 163 L HN 0.433 nan 8.230 nan 0.000 0.435 164 F N -0.018 119.882 119.950 -0.084 0.000 2.102 164 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 164 F C 2.256 177.950 175.800 -0.176 0.000 1.105 164 F CA 1.825 59.690 58.000 -0.225 0.000 1.239 164 F CB -0.295 38.604 39.000 -0.169 0.000 0.991 164 F HN 0.065 nan 8.300 nan 0.000 0.474 165 I N -0.289 120.248 120.570 -0.056 0.000 2.208 165 I HA -0.372 3.798 4.170 -0.000 0.000 0.245 165 I C 2.248 178.271 176.117 -0.156 0.000 1.097 165 I CA 1.925 63.176 61.300 -0.081 0.000 1.363 165 I CB -0.816 37.254 38.000 0.117 0.000 1.051 165 I HN 0.164 nan 8.210 nan 0.000 0.413 166 T N 0.873 115.334 114.554 -0.154 0.000 2.684 166 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 166 T C 1.877 176.370 174.700 -0.346 0.000 1.036 166 T CA 1.510 63.484 62.100 -0.211 0.000 1.148 166 T CB -0.284 68.408 68.868 -0.293 0.000 0.863 166 T HN 0.257 nan 8.240 nan 0.000 0.436 167 I N 0.945 121.257 120.570 -0.431 0.000 2.353 167 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 167 I C 2.670 178.557 176.117 -0.383 0.000 1.119 167 I CA 0.955 61.982 61.300 -0.455 0.000 1.417 167 I CB -0.490 37.223 38.000 -0.479 0.000 1.078 167 I HN 0.223 nan 8.210 nan 0.000 0.421 168 T N 1.284 115.533 114.554 -0.507 0.000 2.746 168 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 168 T C 1.939 176.560 174.700 -0.132 0.000 1.039 168 T CA 1.263 63.117 62.100 -0.410 0.000 1.142 168 T CB -0.287 68.246 68.868 -0.559 0.000 0.866 168 T HN 0.228 nan 8.240 nan 0.000 0.444 169 L N 0.690 121.876 121.223 -0.063 0.000 2.046 169 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 169 L C 3.012 180.003 176.870 0.201 0.000 1.077 169 L CA 1.349 56.266 54.840 0.128 0.000 0.747 169 L CB -1.009 41.131 42.059 0.135 0.000 0.896 169 L HN 0.347 nan 8.230 nan 0.000 0.432 170 G N -0.474 108.424 108.800 0.162 0.000 2.440 170 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 170 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 170 G C 1.589 176.635 174.900 0.244 0.000 1.154 170 G CA 1.028 46.318 45.100 0.316 0.000 0.767 170 G HN 0.203 nan 8.290 nan 0.000 0.552 171 V N -0.335 119.646 119.914 0.111 0.000 2.379 171 V HA -0.127 3.993 4.120 -0.000 0.000 0.245 171 V C 2.268 178.457 176.094 0.158 0.000 1.044 171 V CA 1.471 63.825 62.300 0.090 0.000 1.036 171 V CB -0.616 31.198 31.823 -0.014 0.000 0.664 171 V HN 0.446 nan 8.190 nan 0.000 0.453 172 Y N 0.567 120.867 120.300 -0.000 0.000 2.097 172 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 172 Y C 2.325 178.216 175.900 -0.015 0.000 1.152 172 Y CA 1.567 59.658 58.100 -0.013 0.000 1.136 172 Y CB -0.985 37.467 38.460 -0.015 0.000 0.975 172 Y HN 0.314 nan 8.280 nan 0.000 0.498 173 F N 0.606 120.515 119.950 -0.068 0.000 2.087 173 F HA -0.326 4.201 4.527 -0.000 0.000 0.299 173 F C 2.240 177.940 175.800 -0.167 0.000 1.100 173 F CA 2.806 60.665 58.000 -0.235 0.000 1.226 173 F CB -0.728 38.136 39.000 -0.225 0.000 0.983 173 F HN 0.020 nan 8.300 nan 0.000 0.479 174 T N 1.266 115.886 114.554 0.110 0.000 2.777 174 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 174 T C 2.045 176.687 174.700 -0.097 0.000 1.040 174 T CA 1.638 63.759 62.100 0.035 0.000 1.141 174 T CB -0.440 68.504 68.868 0.127 0.000 0.868 174 T HN 0.246 nan 8.240 nan 0.000 0.444 175 L N 0.274 121.474 121.223 -0.038 0.000 2.109 175 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 175 L C 2.387 179.200 176.870 -0.095 0.000 1.086 175 L CA 0.823 55.645 54.840 -0.030 0.000 0.760 175 L CB -0.568 41.523 42.059 0.053 0.000 0.910 175 L HN 0.219 nan 8.230 nan 0.000 0.437 176 L N -0.684 120.416 121.223 -0.205 0.000 2.046 176 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 176 L C 2.699 179.403 176.870 -0.278 0.000 1.077 176 L CA 1.088 55.763 54.840 -0.275 0.000 0.747 176 L CB -0.349 41.416 42.059 -0.490 0.000 0.896 176 L HN 0.259 nan 8.230 nan 0.000 0.432 177 Q N -0.136 119.392 119.800 -0.453 0.000 2.084 177 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 177 Q C 2.228 178.061 176.000 -0.278 0.000 0.978 177 Q CA 1.868 57.424 55.803 -0.412 0.000 0.844 177 Q CB -0.229 28.148 28.738 -0.602 0.000 0.898 177 Q HN 0.459 nan 8.270 nan 0.000 0.426 178 A N -0.477 122.213 122.820 -0.217 0.000 1.908 178 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 178 A C 2.229 179.861 177.584 0.080 0.000 1.181 178 A CA 2.003 53.991 52.037 -0.081 0.000 0.627 178 A CB -1.082 17.890 19.000 -0.046 0.000 0.818 178 A HN 0.477 nan 8.150 nan 0.000 0.445 179 S N -0.630 115.104 115.700 0.056 0.000 2.371 179 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 179 S C 1.851 176.567 174.600 0.194 0.000 1.029 179 S CA 1.360 59.637 58.200 0.129 0.000 0.978 179 S CB -0.427 62.817 63.200 0.073 0.000 0.833 179 S HN 0.558 nan 8.310 nan 0.000 0.466 180 E N -0.055 120.248 120.200 0.171 0.000 2.118 180 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 180 E C 1.840 178.686 176.600 0.409 0.000 0.992 180 E CA 1.213 57.774 56.400 0.268 0.000 0.804 180 E CB -0.386 29.495 29.700 0.302 0.000 0.741 180 E HN 0.637 nan 8.360 nan 0.000 0.458 181 Y N 0.024 120.472 120.300 0.246 0.000 2.114 181 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 181 Y C 2.279 178.276 175.900 0.161 0.000 1.143 181 Y CA 0.781 59.064 58.100 0.305 0.000 1.135 181 Y CB -1.228 37.414 38.460 0.304 0.000 0.980 181 Y HN 0.166 nan 8.280 nan 0.000 0.499 182 Y N 1.079 121.506 120.300 0.212 0.000 2.114 182 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 182 Y C 2.212 178.134 175.900 0.037 0.000 1.165 182 Y CA 1.930 60.081 58.100 0.085 0.000 1.148 182 Y CB 0.075 38.576 38.460 0.068 0.000 0.972 182 Y HN 0.059 nan 8.280 nan 0.000 0.504 183 E N 0.571 120.787 120.200 0.027 0.000 2.285 183 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 183 E C 0.803 177.320 176.600 -0.137 0.000 0.997 183 E CA 0.668 57.028 56.400 -0.067 0.000 0.845 183 E CB -0.505 29.225 29.700 0.051 0.000 0.782 183 E HN 0.391 nan 8.360 nan 0.000 0.491 184 A N 3.353 126.079 122.820 -0.158 0.000 2.520 184 A HA 0.105 4.425 4.320 -0.000 0.000 0.245 184 A C -1.207 176.133 177.584 -0.407 0.000 1.072 184 A CA -0.790 51.011 52.037 -0.393 0.000 0.761 184 A CB 0.118 18.695 19.000 -0.706 0.000 1.004 184 A HN -0.055 nan 8.150 nan 0.000 0.499 185 P HA 0.046 nan 4.420 nan 0.000 0.237 185 P C -0.170 177.095 177.300 -0.057 0.000 1.178 185 P CA 0.662 63.688 63.100 -0.124 0.000 0.766 185 P CB -0.244 31.465 31.700 0.014 0.000 0.876 186 F N -0.477 119.465 119.950 -0.013 0.000 2.556 186 F HA 0.775 5.302 4.527 -0.000 0.000 0.327 186 F C 0.267 176.148 175.800 0.136 0.000 1.059 186 F CA -1.114 56.897 58.000 0.019 0.000 0.953 186 F CB 0.739 39.717 39.000 -0.036 0.000 1.227 186 F HN -0.270 nan 8.300 nan 0.000 0.478 187 T N -1.100 113.608 114.554 0.258 0.000 2.773 187 T HA 0.409 4.759 4.350 -0.000 0.000 0.278 187 T C 0.535 175.349 174.700 0.190 0.000 1.011 187 T CA -0.639 61.452 62.100 -0.016 0.000 1.014 187 T CB 1.448 70.244 68.868 -0.120 0.000 1.293 187 T HN 0.935 nan 8.240 nan 0.000 0.554 188 I N 1.042 121.541 120.570 -0.118 0.000 2.614 188 I HA -0.083 4.087 4.170 -0.000 0.000 0.258 188 I C 2.053 178.251 176.117 0.135 0.000 1.189 188 I CA 1.480 62.865 61.300 0.141 0.000 1.462 188 I CB -0.051 37.943 38.000 -0.010 0.000 1.092 188 I HN 0.815 nan 8.210 nan 0.000 0.442 189 S N -1.343 114.391 115.700 0.057 0.000 2.631 189 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 189 S C 0.462 175.108 174.600 0.077 0.000 0.958 189 S CA -0.290 57.940 58.200 0.050 0.000 0.920 189 S CB -0.320 62.882 63.200 0.003 0.000 0.776 189 S HN 0.268 nan 8.310 nan 0.000 0.517 190 D N 2.829 123.310 120.400 0.135 0.000 2.741 190 D HA 0.485 5.125 4.640 -0.000 0.000 0.233 190 D C 1.218 177.588 176.300 0.116 0.000 1.160 190 D CA 0.728 54.797 54.000 0.116 0.000 1.003 190 D CB 0.063 40.959 40.800 0.160 0.000 1.064 190 D HN 0.533 nan 8.370 nan 0.000 0.503 191 G N -0.178 108.678 108.800 0.094 0.000 2.645 191 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.246 191 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.246 191 G C 1.005 176.000 174.900 0.159 0.000 1.322 191 G CA -0.194 44.965 45.100 0.098 0.000 0.898 191 G HN 0.360 nan 8.290 nan 0.000 0.573 192 V N 0.084 120.112 119.914 0.190 0.000 2.970 192 V HA 0.047 4.167 4.120 -0.000 0.000 0.260 192 V C 2.129 178.439 176.094 0.359 0.000 1.100 192 V CA 2.670 65.128 62.300 0.263 0.000 1.122 192 V CB -0.820 31.173 31.823 0.284 0.000 0.721 192 V HN 0.700 nan 8.190 nan 0.000 0.483 193 Y N 1.253 121.641 120.300 0.147 0.000 2.133 193 Y HA -0.057 4.493 4.550 -0.000 0.000 0.287 193 Y C 2.306 178.268 175.900 0.104 0.000 1.134 193 Y CA 2.162 60.294 58.100 0.053 0.000 1.133 193 Y CB -0.745 37.432 38.460 -0.471 0.000 0.987 193 Y HN 0.247 nan 8.280 nan 0.000 0.502 194 G N -0.843 108.147 108.800 0.316 0.000 2.440 194 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 194 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 194 G C 1.782 176.927 174.900 0.408 0.000 1.154 194 G CA 1.140 46.512 45.100 0.453 0.000 0.767 194 G HN 0.461 nan 8.290 nan 0.000 0.552 195 S N 0.569 116.441 115.700 0.286 0.000 2.353 195 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 195 S C 2.747 177.477 174.600 0.216 0.000 1.035 195 S CA 2.241 60.588 58.200 0.245 0.000 1.025 195 S CB -0.811 62.506 63.200 0.195 0.000 0.902 195 S HN 0.727 nan 8.310 nan 0.000 0.440 196 T N 0.120 114.789 114.554 0.191 0.000 2.821 196 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 196 T C 1.575 176.261 174.700 -0.024 0.000 1.046 196 T CA 1.021 63.200 62.100 0.133 0.000 1.139 196 T CB -0.741 68.271 68.868 0.241 0.000 0.871 196 T HN 0.278 nan 8.240 nan 0.000 0.454 197 F N 1.471 121.268 119.950 -0.256 0.000 2.046 197 F HA 0.017 4.544 4.527 -0.000 0.000 0.297 197 F C 1.881 177.461 175.800 -0.366 0.000 1.123 197 F CA 1.341 59.047 58.000 -0.489 0.000 1.199 197 F CB -0.481 38.093 39.000 -0.710 0.000 0.972 197 F HN 0.119 nan 8.300 nan 0.000 0.474 198 F N -0.637 119.474 119.950 0.268 0.000 2.163 198 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 198 F C 2.267 178.087 175.800 0.034 0.000 1.094 198 F CA 1.226 59.306 58.000 0.134 0.000 1.290 198 F CB -0.845 38.199 39.000 0.073 0.000 1.017 198 F HN -0.218 nan 8.300 nan 0.000 0.483 199 V N -0.303 119.703 119.914 0.155 0.000 2.379 199 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 199 V C 2.472 178.506 176.094 -0.100 0.000 1.044 199 V CA 1.597 63.913 62.300 0.027 0.000 1.036 199 V CB -1.141 30.707 31.823 0.043 0.000 0.664 199 V HN 0.333 nan 8.190 nan 0.000 0.453 200 A N 0.987 123.707 122.820 -0.165 0.000 1.855 200 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 200 A C 2.498 180.130 177.584 0.081 0.000 1.191 200 A CA 2.554 54.494 52.037 -0.161 0.000 0.613 200 A CB -1.109 17.709 19.000 -0.304 0.000 0.829 200 A HN 0.603 nan 8.150 nan 0.000 0.442 201 T N -2.958 111.579 114.554 -0.030 0.000 2.995 201 T HA 0.114 4.464 4.350 -0.000 0.000 0.269 201 T C 1.744 176.702 174.700 0.430 0.000 1.091 201 T CA 1.485 63.705 62.100 0.199 0.000 1.128 201 T CB -0.451 68.429 68.868 0.020 0.000 0.891 201 T HN 0.387 nan 8.240 nan 0.000 0.492 202 G N 0.220 109.237 108.800 0.361 0.000 2.395 202 G HA2 0.052 4.012 3.960 -0.000 0.000 0.214 202 G HA3 0.052 4.012 3.960 -0.000 0.000 0.214 202 G C 1.145 176.202 174.900 0.262 0.000 1.177 202 G CA 0.103 45.428 45.100 0.375 0.000 0.794 202 G HN 0.454 nan 8.290 nan 0.000 0.532 203 F N 0.702 120.816 119.950 0.273 0.000 2.161 203 F HA -0.049 4.478 4.527 -0.000 0.000 0.300 203 F C 2.464 178.684 175.800 0.700 0.000 1.089 203 F CA 1.450 59.684 58.000 0.390 0.000 1.282 203 F CB -0.453 38.626 39.000 0.131 0.000 1.010 203 F HN 0.251 nan 8.300 nan 0.000 0.485 204 H N -0.153 119.373 119.070 0.761 0.000 2.321 204 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 204 H C 2.398 177.983 175.328 0.428 0.000 1.087 204 H CA 1.605 57.959 56.048 0.509 0.000 1.319 204 H CB -0.601 29.323 29.762 0.269 0.000 1.379 204 H HN 0.326 nan 8.280 nan 0.000 0.501 205 G N 1.447 110.463 108.800 0.360 0.000 2.442 205 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 205 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 205 G C 1.845 176.865 174.900 0.201 0.000 1.141 205 G CA 0.785 46.035 45.100 0.250 0.000 0.763 205 G HN 0.422 nan 8.290 nan 0.000 0.554 206 L N 0.373 121.754 121.223 0.263 0.000 2.042 206 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 206 L C 2.549 179.552 176.870 0.221 0.000 1.076 206 L CA 2.169 57.147 54.840 0.231 0.000 0.749 206 L CB -0.902 41.315 42.059 0.263 0.000 0.893 206 L HN 0.334 nan 8.230 nan 0.000 0.432 207 H N -1.754 117.491 119.070 0.293 0.000 2.421 207 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 207 H C 2.196 177.644 175.328 0.200 0.000 1.087 207 H CA 1.566 57.815 56.048 0.335 0.000 1.330 207 H CB -0.261 29.696 29.762 0.325 0.000 1.388 207 H HN 0.224 nan 8.280 nan 0.000 0.526 208 V N 0.229 120.178 119.914 0.059 0.000 2.358 208 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 208 V C 2.251 178.507 176.094 0.271 0.000 1.047 208 V CA 1.571 63.883 62.300 0.021 0.000 1.035 208 V CB -0.402 31.318 31.823 -0.172 0.000 0.658 208 V HN 0.362 nan 8.190 nan 0.000 0.452 209 I N -0.351 120.345 120.570 0.211 0.000 2.179 209 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 209 I C 2.263 178.505 176.117 0.208 0.000 1.088 209 I CA 1.759 63.173 61.300 0.190 0.000 1.357 209 I CB -0.289 37.794 38.000 0.139 0.000 1.051 209 I HN 0.212 nan 8.210 nan 0.000 0.409 210 I N 0.573 121.281 120.570 0.230 0.000 2.127 210 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 210 I C 2.697 179.003 176.117 0.315 0.000 1.075 210 I CA 1.790 63.222 61.300 0.220 0.000 1.334 210 I CB -1.019 37.103 38.000 0.203 0.000 1.040 210 I HN 0.284 nan 8.210 nan 0.000 0.405 211 G N -0.134 109.014 108.800 0.580 0.000 2.469 211 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 211 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 211 G C 1.771 176.899 174.900 0.380 0.000 1.150 211 G CA 1.149 46.703 45.100 0.756 0.000 0.763 211 G HN 0.367 nan 8.290 nan 0.000 0.561 212 S N 0.091 115.968 115.700 0.294 0.000 2.368 212 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 212 S C 2.564 177.173 174.600 0.016 0.000 1.030 212 S CA 1.700 59.892 58.200 -0.013 0.000 0.999 212 S CB -0.455 62.785 63.200 0.066 0.000 0.844 212 S HN 0.461 nan 8.310 nan 0.000 0.459 213 T N 2.047 116.664 114.554 0.105 0.000 2.746 213 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 213 T C 1.437 176.220 174.700 0.139 0.000 1.039 213 T CA 0.963 63.126 62.100 0.104 0.000 1.142 213 T CB -0.353 68.573 68.868 0.097 0.000 0.866 213 T HN 0.322 nan 8.240 nan 0.000 0.444 214 F N 1.785 121.691 119.950 -0.074 0.000 2.146 214 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 214 F C 1.940 177.662 175.800 -0.130 0.000 1.096 214 F CA 0.561 58.467 58.000 -0.157 0.000 1.275 214 F CB -0.956 37.909 39.000 -0.224 0.000 1.008 214 F HN 0.106 nan 8.300 nan 0.000 0.480 215 L N -0.374 120.807 121.223 -0.070 0.000 2.083 215 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 215 L C 2.505 179.357 176.870 -0.030 0.000 1.083 215 L CA 1.230 55.941 54.840 -0.215 0.000 0.752 215 L CB -0.691 41.115 42.059 -0.421 0.000 0.899 215 L HN 0.061 nan 8.230 nan 0.000 0.433 216 I N -0.908 119.675 120.570 0.022 0.000 2.286 216 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 216 I C 2.469 178.777 176.117 0.319 0.000 1.115 216 I CA 0.949 62.329 61.300 0.133 0.000 1.392 216 I CB -0.319 37.766 38.000 0.142 0.000 1.065 216 I HN 0.020 nan 8.210 nan 0.000 0.418 217 V N 0.443 120.522 119.914 0.274 0.000 2.255 217 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 217 V C 2.616 178.870 176.094 0.267 0.000 1.051 217 V CA 2.119 64.594 62.300 0.291 0.000 1.018 217 V CB -0.682 31.281 31.823 0.235 0.000 0.641 217 V HN 0.579 nan 8.190 nan 0.000 0.445 218 C N -0.679 118.766 119.300 0.240 0.000 2.413 218 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 218 C C 2.526 177.674 174.990 0.262 0.000 1.265 218 C CA 1.027 60.246 59.018 0.334 0.000 1.752 218 C CB -1.358 26.518 27.740 0.227 0.000 1.998 218 C HN 0.642 nan 8.230 nan 0.000 0.489 219 F N 0.837 120.782 119.950 -0.007 0.000 2.095 219 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 219 F C 1.986 177.608 175.800 -0.296 0.000 1.104 219 F CA 1.741 59.627 58.000 -0.190 0.000 1.232 219 F CB -0.484 38.313 39.000 -0.338 0.000 0.987 219 F HN 0.153 nan 8.300 nan 0.000 0.475 220 F N 0.532 120.538 119.950 0.094 0.000 2.186 220 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 220 F C 2.475 178.090 175.800 -0.308 0.000 1.090 220 F CA 1.325 59.285 58.000 -0.066 0.000 1.307 220 F CB -0.752 38.279 39.000 0.052 0.000 1.019 220 F HN -0.168 nan 8.300 nan 0.000 0.489 221 R N -0.302 120.066 120.500 -0.220 0.000 2.081 221 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 221 R C 2.141 177.963 176.300 -0.796 0.000 1.131 221 R CA 1.426 57.083 56.100 -0.739 0.000 0.960 221 R CB -0.548 29.321 30.300 -0.718 0.000 0.856 221 R HN 0.220 nan 8.270 nan 0.000 0.436 222 Q N 1.447 120.919 119.800 -0.547 0.000 2.020 222 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 222 Q C 2.016 177.651 176.000 -0.608 0.000 0.982 222 Q CA 1.575 57.113 55.803 -0.442 0.000 0.838 222 Q CB -0.515 28.047 28.738 -0.293 0.000 0.899 222 Q HN 0.314 nan 8.270 nan 0.000 0.423 223 L N 0.162 120.980 121.223 -0.675 0.000 2.064 223 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 223 L C 1.906 178.496 176.870 -0.467 0.000 1.077 223 L CA 2.001 56.477 54.840 -0.607 0.000 0.766 223 L CB -0.376 41.413 42.059 -0.449 0.000 0.890 223 L HN 0.299 nan 8.230 nan 0.000 0.435 224 K N -0.807 119.400 120.400 -0.320 0.000 2.505 224 K HA -0.006 4.314 4.320 -0.000 0.000 0.192 224 K C -0.074 176.648 176.600 0.204 0.000 1.025 224 K CA -0.027 56.231 56.287 -0.047 0.000 1.086 224 K CB 0.082 32.511 32.500 -0.118 0.000 0.840 224 K HN 0.093 nan 8.250 nan 0.000 0.514 225 F N -0.712 119.155 119.950 -0.139 0.000 3.018 225 F HA -0.307 4.220 4.527 -0.000 0.000 0.287 225 F C 0.924 176.731 175.800 0.011 0.000 0.813 225 F CA 0.510 58.477 58.000 -0.056 0.000 1.209 225 F CB -2.696 36.302 39.000 -0.004 0.000 1.321 225 F HN 0.426 nan 8.300 nan 0.000 0.477 226 H N -1.983 116.979 119.070 -0.179 0.000 2.428 226 H HA 0.029 4.585 4.556 -0.000 0.000 0.296 226 H C 0.742 175.960 175.328 -0.183 0.000 1.062 226 H CA 0.427 56.326 56.048 -0.248 0.000 1.350 226 H CB 0.150 29.604 29.762 -0.513 0.000 1.403 226 H HN 0.082 nan 8.280 nan 0.000 0.533 227 F N 1.632 121.656 119.950 0.122 0.000 2.396 227 F HA 0.147 4.674 4.527 -0.000 0.000 0.343 227 F C 1.118 176.975 175.800 0.096 0.000 1.104 227 F CA -0.964 57.091 58.000 0.092 0.000 1.161 227 F CB 0.907 39.919 39.000 0.020 0.000 1.146 227 F HN -0.094 nan 8.300 nan 0.000 0.522 228 T N -2.056 112.705 114.554 0.344 0.000 2.912 228 T HA 0.277 4.627 4.350 -0.000 0.000 0.280 228 T C 1.144 176.015 174.700 0.285 0.000 0.989 228 T CA -0.140 62.110 62.100 0.250 0.000 0.995 228 T CB 1.265 70.252 68.868 0.198 0.000 1.077 228 T HN 0.593 nan 8.240 nan 0.000 0.531 229 S N 0.559 116.369 115.700 0.185 0.000 2.469 229 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 229 S C 1.393 176.143 174.600 0.250 0.000 0.998 229 S CA 0.623 58.914 58.200 0.152 0.000 0.957 229 S CB -0.504 62.743 63.200 0.078 0.000 0.764 229 S HN 0.744 nan 8.310 nan 0.000 0.514 230 N N 0.182 119.016 118.700 0.223 0.000 2.273 230 N HA 0.104 4.844 4.740 -0.000 0.000 0.192 230 N C -0.576 174.937 175.510 0.005 0.000 1.132 230 N CA 0.169 53.292 53.050 0.123 0.000 0.887 230 N CB 0.442 38.979 38.487 0.083 0.000 1.048 230 N HN 0.652 nan 8.380 nan 0.000 0.490 231 H N 0.640 119.715 119.070 0.008 0.000 2.762 231 H HA 0.191 4.747 4.556 -0.000 0.000 0.310 231 H C -0.636 174.746 175.328 0.090 0.000 1.004 231 H CA -0.402 55.627 56.048 -0.033 0.000 1.267 231 H CB 0.140 29.939 29.762 0.063 0.000 1.437 231 H HN 0.175 nan 8.280 nan 0.000 0.498 232 H N 4.349 123.639 119.070 0.367 0.000 3.080 232 H HA -0.041 4.515 4.556 -0.000 0.000 0.211 232 H C -0.433 174.927 175.328 0.053 0.000 1.359 232 H CA -0.476 55.668 56.048 0.160 0.000 1.322 232 H CB -1.081 28.520 29.762 -0.269 0.000 2.164 232 H HN 0.564 nan 8.280 nan 0.000 0.526 233 F N 2.559 122.593 119.950 0.140 0.000 2.161 233 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 233 F C 2.294 178.062 175.800 -0.053 0.000 1.089 233 F CA 1.936 59.932 58.000 -0.007 0.000 1.282 233 F CB 0.043 39.082 39.000 0.066 0.000 1.010 233 F HN 0.449 nan 8.300 nan 0.000 0.485 234 G N -0.069 108.714 108.800 -0.028 0.000 2.446 234 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.217 234 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.217 234 G C 1.567 176.176 174.900 -0.486 0.000 1.168 234 G CA 0.970 46.020 45.100 -0.083 0.000 0.771 234 G HN 0.481 nan 8.290 nan 0.000 0.551 235 F N 1.591 121.145 119.950 -0.659 0.000 2.102 235 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 235 F C 2.735 178.051 175.800 -0.807 0.000 1.105 235 F CA 2.026 59.534 58.000 -0.819 0.000 1.239 235 F CB -0.166 38.202 39.000 -1.054 0.000 0.991 235 F HN 0.222 nan 8.300 nan 0.000 0.474 236 E N 0.543 120.325 120.200 -0.696 0.000 2.049 236 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 236 E C 2.400 178.078 176.600 -1.537 0.000 1.007 236 E CA 1.342 57.090 56.400 -1.087 0.000 0.809 236 E CB -0.706 28.447 29.700 -0.911 0.000 0.749 236 E HN 0.525 nan 8.360 nan 0.000 0.450 237 A N 1.556 123.413 122.820 -1.606 0.000 1.917 237 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 237 A C 2.412 179.611 177.584 -0.641 0.000 1.182 237 A CA 2.173 53.579 52.037 -1.052 0.000 0.633 237 A CB -0.683 17.820 19.000 -0.828 0.000 0.819 237 A HN 0.323 nan 8.150 nan 0.000 0.448 238 A N -0.630 121.467 122.820 -1.205 0.000 1.968 238 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 238 A C 2.447 179.677 177.584 -0.590 0.000 1.169 238 A CA 1.804 53.093 52.037 -1.247 0.000 0.638 238 A CB -0.815 17.060 19.000 -1.876 0.000 0.812 238 A HN 1.004 nan 8.150 nan 0.000 0.446 239 A N -0.884 121.460 122.820 -0.794 0.000 1.873 239 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 239 A C 1.932 179.524 177.584 0.014 0.000 1.186 239 A CA 1.381 53.114 52.037 -0.506 0.000 0.616 239 A CB -0.841 17.780 19.000 -0.631 0.000 0.823 239 A HN 0.687 nan 8.150 nan 0.000 0.442 240 W N -1.135 120.138 121.300 -0.045 0.000 2.321 240 W HA -0.192 4.468 4.660 -0.000 0.000 0.306 240 W C 2.177 178.850 176.519 0.256 0.000 1.217 240 W CA 0.955 58.394 57.345 0.156 0.000 1.257 240 W CB -1.603 27.940 29.460 0.137 0.000 1.145 240 W HN 0.568 nan 8.180 nan 0.000 0.509 241 Y N -1.224 119.309 120.300 0.387 0.000 2.293 241 Y HA -0.215 4.335 4.550 -0.000 0.000 0.291 241 Y C 2.517 178.682 175.900 0.441 0.000 1.137 241 Y CA 1.766 60.138 58.100 0.453 0.000 1.202 241 Y CB -0.795 37.931 38.460 0.443 0.000 0.990 241 Y HN -0.031 nan 8.280 nan 0.000 0.537 242 W N 0.101 121.485 121.300 0.140 0.000 2.381 242 W HA -0.232 4.428 4.660 -0.000 0.000 0.301 242 W C 1.996 178.463 176.519 -0.086 0.000 1.205 242 W CA 1.975 59.284 57.345 -0.060 0.000 1.285 242 W CB -0.388 28.926 29.460 -0.244 0.000 1.133 242 W HN 0.218 nan 8.180 nan 0.000 0.521 243 H N -0.595 118.542 119.070 0.112 0.000 2.387 243 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 243 H C 1.972 177.284 175.328 -0.027 0.000 1.090 243 H CA 1.752 57.819 56.048 0.031 0.000 1.332 243 H CB -1.254 28.593 29.762 0.141 0.000 1.386 243 H HN 0.289 nan 8.280 nan 0.000 0.516 244 F N 1.195 121.148 119.950 0.004 0.000 2.069 244 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 244 F C 2.350 178.020 175.800 -0.216 0.000 1.113 244 F CA 1.114 59.051 58.000 -0.104 0.000 1.214 244 F CB -0.577 38.342 39.000 -0.135 0.000 0.978 244 F HN -0.148 nan 8.300 nan 0.000 0.474 245 V N 0.833 120.338 119.914 -0.681 0.000 2.392 245 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 245 V C 2.147 177.941 176.094 -0.499 0.000 1.059 245 V CA 2.336 64.150 62.300 -0.810 0.000 1.051 245 V CB -0.765 30.598 31.823 -0.767 0.000 0.658 245 V HN 0.462 nan 8.190 nan 0.000 0.455 246 D N -0.111 119.997 120.400 -0.488 0.000 2.117 246 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 246 D C 2.038 178.273 176.300 -0.109 0.000 0.987 246 D CA 1.426 55.257 54.000 -0.282 0.000 0.829 246 D CB -0.074 40.610 40.800 -0.194 0.000 0.961 246 D HN 0.272 nan 8.370 nan 0.000 0.460 247 V N 0.030 119.875 119.914 -0.115 0.000 2.358 247 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 247 V C 2.744 178.838 176.094 0.000 0.000 1.047 247 V CA 1.065 63.362 62.300 -0.004 0.000 1.035 247 V CB -0.335 31.519 31.823 0.051 0.000 0.658 247 V HN 0.096 nan 8.190 nan 0.000 0.452 248 V N -0.424 119.323 119.914 -0.277 0.000 2.343 248 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 248 V C 2.127 178.085 176.094 -0.226 0.000 1.051 248 V CA 2.419 64.507 62.300 -0.352 0.000 1.036 248 V CB -0.719 30.613 31.823 -0.819 0.000 0.654 248 V HN 0.800 nan 8.190 nan 0.000 0.451 249 W N 0.502 121.497 121.300 -0.509 0.000 2.335 249 W HA -0.224 4.436 4.660 -0.000 0.000 0.311 249 W C 2.151 178.581 176.519 -0.149 0.000 1.213 249 W CA 1.815 58.829 57.345 -0.551 0.000 1.274 249 W CB -0.339 28.820 29.460 -0.501 0.000 1.148 249 W HN 0.235 nan 8.180 nan 0.000 0.498 250 L N -0.311 120.825 121.223 -0.144 0.000 2.081 250 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 250 L C 2.522 179.262 176.870 -0.218 0.000 1.080 250 L CA 1.663 56.398 54.840 -0.175 0.000 0.754 250 L CB -1.085 40.915 42.059 -0.099 0.000 0.893 250 L HN -0.091 nan 8.230 nan 0.000 0.433 251 F N -0.401 119.443 119.950 -0.177 0.000 2.163 251 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 251 F C 2.264 178.100 175.800 0.059 0.000 1.094 251 F CA 1.064 58.988 58.000 -0.127 0.000 1.290 251 F CB -0.294 38.478 39.000 -0.379 0.000 1.017 251 F HN -0.097 nan 8.300 nan 0.000 0.483 252 L N -1.448 119.869 121.223 0.156 0.000 2.042 252 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 252 L C 2.343 179.090 176.870 -0.204 0.000 1.076 252 L CA 1.472 56.253 54.840 -0.099 0.000 0.749 252 L CB -0.883 40.964 42.059 -0.352 0.000 0.893 252 L HN 0.153 nan 8.230 nan 0.000 0.432 253 Y N 0.235 120.162 120.300 -0.621 0.000 2.114 253 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 253 Y C 2.442 178.363 175.900 0.035 0.000 1.143 253 Y CA 1.724 59.530 58.100 -0.490 0.000 1.135 253 Y CB -0.459 37.564 38.460 -0.728 0.000 0.980 253 Y HN -0.181 nan 8.280 nan 0.000 0.499 254 V N -0.679 119.244 119.914 0.014 0.000 2.295 254 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 254 V C 2.389 178.564 176.094 0.135 0.000 1.049 254 V CA 2.229 64.609 62.300 0.134 0.000 1.024 254 V CB -0.846 30.986 31.823 0.014 0.000 0.648 254 V HN 0.431 nan 8.190 nan 0.000 0.447 255 S N -0.310 115.465 115.700 0.125 0.000 2.335 255 S HA 0.013 4.483 4.470 -0.000 0.000 0.217 255 S C 1.848 176.448 174.600 0.001 0.000 1.032 255 S CA 1.559 59.857 58.200 0.163 0.000 0.985 255 S CB -0.188 63.113 63.200 0.168 0.000 0.896 255 S HN 0.461 nan 8.310 nan 0.000 0.445 256 I N -0.636 119.722 120.570 -0.354 0.000 2.400 256 I HA -0.045 4.125 4.170 -0.000 0.000 0.248 256 I C 1.924 177.962 176.117 -0.131 0.000 1.109 256 I CA 1.133 62.069 61.300 -0.606 0.000 1.425 256 I CB -0.221 37.215 38.000 -0.940 0.000 1.094 256 I HN 0.247 nan 8.210 nan 0.000 0.425 257 Y N -0.941 119.295 120.300 -0.106 0.000 2.314 257 Y HA -0.159 4.391 4.550 -0.000 0.000 0.294 257 Y C 2.196 178.131 175.900 0.059 0.000 1.119 257 Y CA 1.124 59.224 58.100 0.000 0.000 1.179 257 Y CB -0.138 38.251 38.460 -0.118 0.000 1.025 257 Y HN 0.227 nan 8.280 nan 0.000 0.541 258 W N -0.851 120.391 121.300 -0.096 0.000 2.768 258 W HA -0.066 4.594 4.660 -0.000 0.000 0.302 258 W C 2.089 178.665 176.519 0.095 0.000 1.080 258 W CA 0.167 57.458 57.345 -0.090 0.000 1.611 258 W CB -1.484 27.816 29.460 -0.267 0.000 1.179 258 W HN 0.206 nan 8.180 nan 0.000 0.512 259 W N 1.668 122.974 121.300 0.010 0.000 2.342 259 W HA -0.054 4.606 4.660 -0.000 0.000 0.297 259 W C 2.107 178.723 176.519 0.162 0.000 1.213 259 W CA 2.987 60.303 57.345 -0.049 0.000 1.251 259 W CB -0.719 28.713 29.460 -0.046 0.000 1.136 259 W HN 0.027 nan 8.180 nan 0.000 0.526 260 G N 0.026 109.061 108.800 0.392 0.000 3.124 260 G HA2 0.106 4.066 3.960 -0.000 0.000 0.212 260 G HA3 0.106 4.066 3.960 -0.000 0.000 0.212 260 G C 0.371 175.519 174.900 0.414 0.000 1.181 260 G CA 0.376 45.757 45.100 0.468 0.000 0.803 260 G HN 0.238 nan 8.290 nan 0.000 0.529 261 S N 0.000 115.820 115.700 0.200 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.283 58.200 0.138 0.000 1.107 261 S CB 0.000 63.308 63.200 0.180 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517